Charm++> Running on Gemini (GNI) with 20 processes Charm++> static SMSG Charm++> SMSG memory: 98.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> only comm thread send/recv messages Charm++> Cray TLB page size: 8192K Charm++> Running in SMP mode: numNodes 20, 7 worker threads per process Charm++> The comm. thread both sends and receives messages Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.7.1-0-gbdf6a1b-namd-charm-6.7.1-build-2016-Sep-14-128936 CharmLB> Load balancer assumes all CPUs are same. Charm++> cpu affinity enabled. Charm++> cpuaffinity PE-core map : 2-14:2 Charm++> set comm 0 on node 0 to core #0 Charm++> Running on 20 unique compute nodes (16-way SMP). Info: Built with CUDA version 7050 Did not find +devices i,j,k,... argument, using all Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 13 physical rank 6 will use CUDA device of pe 7 Pe 11 physical rank 4 will use CUDA device of pe 7 Pe 12 physical rank 5 will use CUDA device of pe 7 Pe 8 physical rank 1 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 4 physical rank 4 binding to CUDA device 0 on physical node 0: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Info: NAMD 2.11 for CRAY-XE-ugni-smp-BlueWaters-CUDA Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60701 for gemini_gni-crayxe-persistent-smp Info: Built Fri Sep 30 14:05:31 CDT 2016 by jphillip on h2ologin1 Info: Running on 140 processors, 20 nodes, 20 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0304673 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.0586 MB of memory in use based on /proc/self/stat Info: Configuration file is MD.conf Info: Working in the current directory /mnt/c/scratch/sciteam/ribeiro/1kjf/1kjf/HIVprotease_with_substrate/run TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: consexp (constraints) Warning: consref (constraints) Warning: conskfile (constraints) Warning: conskcol (constraints) Warning: constraintScaling (constraints) Warning: ionConcentration (GBIS) Warning: alphaCutoff (GBIS) Info: EXTENDED SYSTEM FILE Equilibration.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 96.3031 0 0 Info: PERIODIC CELL BASIS 2 0 78.5967 0 Info: PERIODIC CELL BASIS 3 0 0 74.362 Info: PERIODIC CELL CENTER -1.95766 -0.551184 0.692551 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING LOAD FROM NODE 0 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: VELOCITY FILE Equilibration.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME MD.dcd Info: DCD FREQUENCY 5000 Info: DCD FIRST STEP 5000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME MD.xst Info: XST FREQUENCY 5000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME MD Info: RESTART FILENAME MD.restart Info: RESTART FREQUENCY 5000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0.495 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.995 Info: ENERGY OUTPUT STEPS 1000 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 1000 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 300 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 2.41065e-05 2.41065e-05 2.41065e-05 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 108 80 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from system Info: Attempting to read FFTW data from FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1475614843 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB HIVprotease_with_substrate_QwikMD.pdb Info: STRUCTURE FILE HIVprotease_with_substrate_QwikMD.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS toppar_all36_prot_heme_qwikmd.str Info: PARAMETERS Retinal_schiff_based_qwikmd.str Info: PARAMETERS toppar_water_ions_namd.str Info: PARAMETERS toppar_all36_carb_glycopeptide.str Info: PARAMETERS par_all36_lipid.prm Info: PARAMETERS par_all36_na.prm Info: PARAMETERS par_all36_prot.prm Info: PARAMETERS par_all36_carb.prm Info: PARAMETERS par_all36_cgenff.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES Equilibration.restart.coor Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 960 BONDS Info: 2764 ANGLES Info: 6606 DIHEDRAL Info: 220 IMPROPER Info: 6 CROSSTERM Info: 366 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 1.35883 Info: Reading pdb file HIVprotease_with_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.194609 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 57267 ATOMS Info: 39241 BONDS Info: 24072 ANGLES Info: 8937 DIHEDRALS Info: 561 IMPROPERS Info: 202 CROSSTERMS Info: 0 EXCLUSIONS Info: 55544 RIGID BONDS Info: 116257 DEGREES OF FREEDOM Info: 19667 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19667 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 349457 amu Info: TOTAL CHARGE = 2.40654e-06 e Info: MASS DENSITY = 1.031 g/cm^3 Info: ATOM DENSITY = 0.101744 atoms/A^3 Info: ***************************** Info: Reading from binary file Equilibration.restart.coor Info: Info: Entering startup at 2.50663 s, 144.715 MB of memory in use Info: Startup phase 0 took 0.00034627 s, 144.746 MB of memory in use Info: ADDED 72107 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0924142 s, 155.336 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556 Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946 Info: Updated CUDA LJ table with 366 x 366 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.0104857 s, 160.133 MB of memory in use Info: Startup phase 3 took 0.00020343 s, 160.215 MB of memory in use Info: Startup phase 4 took 0.00155445 s, 163.414 MB of memory in use Info: Startup phase 5 took 0.000224531 s, 163.617 MB of memory in use Info: PATCH GRID IS 11 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file Equilibration.restart.vel Info: REMOVING COM VELOCITY -0.0472281 0.0209222 0.0152561 Info: LARGEST PATCH (15) HAS 357 ATOMS Info: TORUS A SIZE 24 USING 8 Info: TORUS B SIZE 24 USING 2 3 Info: TORUS C SIZE 24 USING 0 1 2 3 4 Info: TORUS MINIMAL MESH SIZE IS 1 BY 2 BY 5 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0560154 s, 174.688 MB of memory in use Info: PME using 54 and 40 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 5 8 10 12 17 19 22 24 26 ... Info: PME TRANS LOCATIONS: 1 6 9 13 15 20 23 27 29 34 ... Info: PME USING 20 GRID NODES AND 20 TRANS NODES Info: Startup phase 7 took 0.672637 s, 175.402 MB of memory in use Info: Startup phase 8 took 0.00287862 s, 175.375 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0254591 s, 175.637 MB of memory in use Info: CREATING 6254 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 258 unique exclusion lists needing 756 bytes Pe 7 hosts 0 local and 5 remote patches for pe 7 Pe 8 hosts 0 local and 10 remote patches for pe 7 Pe 12 hosts 0 local and 8 remote patches for pe 7 Pe 11 hosts 0 local and 5 remote patches for pe 7 Pe 10 hosts 0 local and 4 remote patches for pe 7 Pe 9 hosts 0 local and 5 remote patches for pe 7 Pe 13 hosts 0 local and 5 remote patches for pe 7 Pe 3 hosts 0 local and 6 remote patches for pe 4 Pe 4 hosts 0 local and 9 remote patches for pe 4 Pe 6 hosts 0 local and 8 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 2 hosts 0 local and 5 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 5 hosts 0 local and 4 remote patches for pe 4 Info: Startup phase 10 took 0.0287671 s, 178.098 MB of memory in use Info: Building spanning tree ... send: 1 recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 Info: Startup phase 11 took 0.000407041 s, 178.16 MB of memory in use Info: Startup phase 12 took 0.000101833 s, 178.16 MB of memory in use Info: Finished startup at 3.39813 s, 178.16 MB of memory in use TCL: Running for 10000000 steps Pe 4 has 0 local and 42 remote patches and 0 local and 161 remote computes. Pe 7 has 0 local and 42 remote patches and 0 local and 207 remote computes. PRESSURE: 0 57.1105 61.9022 77.3244 61.9017 57.6174 26.586 77.3237 26.5846 27.0574 GPRESSURE: 0 130.284 74.8705 66.1729 43.3623 85.3062 35.0799 46.0906 31.5191 31.1871 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 621.6197 1887.0857 1872.5668 93.2496 -212820.3956 18161.2917 0.0000 0.0000 34765.1062 -155419.4759 300.9642 -190184.5821 -155323.8127 300.9642 47.2617 82.2592 562854.3287 47.2617 82.2592 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 3.47357 LDB: ============== END OF LOAD BALANCING =============== 3.47377 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.4754 LDB: ============= START OF LOAD BALANCING ============== 3.71564 LDB: Largest compute 5841 load 0.015199 is 15.7% of average load 0.096594 LDB: Average compute 0.001121 is 1.2% of average load 0.096594 LDB: Partitioning computes with target load 0.009659 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.015199 LDB: ============== END OF LOAD BALANCING =============== 3.72042 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.72481 Info: Initial time: 140 CPUs 0.00303605 s/step 0.0175698 days/ns 191.207 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.77786 LDB: ============== END OF LOAD BALANCING =============== 3.77803 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.77965 LDB: ============= START OF LOAD BALANCING ============== 3.99074 LDB: Largest compute 5788 load 0.015506 is 16.0% of average load 0.097132 LDB: Average compute 0.001107 is 1.1% of average load 0.097132 LDB: TIME 3.99431 LOAD: AVG 0.0971323 MAX 0.172774 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 193.41 MB LDB: TIME 3.99566 LOAD: AVG 0.0971323 MAX 0.136432 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 TorusLB MEM: 193.488 MB LDB: ============== END OF LOAD BALANCING =============== 3.99896 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.00346 Info: Initial time: 140 CPUs 0.0026352 s/step 0.01525 days/ns 194.078 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.26496 LDB: Largest compute 5788 load 0.018220 is 14.8% of average load 0.122852 LDB: Average compute 0.001376 is 1.1% of average load 0.122852 LDB: TIME 4.26848 LOAD: AVG 0.122852 MAX 0.170421 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 194.539 MB LDB: TIME 4.26879 LOAD: AVG 0.122852 MAX 0.170421 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 194.555 MB LDB: TIME 4.26888 LOAD: AVG 0.122852 MAX 0.170421 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 194.555 MB LDB: ============== END OF LOAD BALANCING =============== 4.27075 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.27492 Info: Initial time: 140 CPUs 0.0026125 s/step 0.0151186 days/ns 195.453 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.53684 LDB: Largest compute 5788 load 0.018454 is 15.1% of average load 0.122443 LDB: Average compute 0.001368 is 1.1% of average load 0.122443 LDB: TIME 4.54025 LOAD: AVG 0.122443 MAX 0.1702 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 195.656 MB LDB: TIME 4.54055 LOAD: AVG 0.122443 MAX 0.1702 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 195.656 MB LDB: TIME 4.54065 LOAD: AVG 0.122443 MAX 0.1702 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 195.656 MB LDB: ============== END OF LOAD BALANCING =============== 4.54234 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.54671 Info: Benchmark time: 140 CPUs 0.00261808 s/step 0.0151509 days/ns 194.055 MB memory Info: Benchmark time: 140 CPUs 0.00261318 s/step 0.0151226 days/ns 194.312 MB memory Info: Benchmark time: 140 CPUs 0.00262087 s/step 0.015167 days/ns 194.617 MB memory Info: Benchmark time: 140 CPUs 0.00261777 s/step 0.0151491 days/ns 194.656 MB memory Info: Benchmark time: 140 CPUs 0.00261808 s/step 0.015151 days/ns 194.656 MB memory Info: Benchmark time: 140 CPUs 0.00259156 s/step 0.0149975 days/ns 194.711 MB memory PRESSURE: 1000 44.5566 56.1543 -64.0694 56.1549 -274.124 -38.1024 -64.069 -38.1008 227.039 GPRESSURE: 1000 73.0905 82.7262 -74.9522 16.8597 -255.574 -63.1737 -62.2907 -45.7147 275.851 PRESSAVG: 1000 -26.743 33.2741 -10.7052 33.2742 -3.87894 3.29622 -10.7052 3.2962 19.1763 GPRESSAVG: 1000 -27.0529 33.1499 -10.8783 33.2354 -3.63083 3.40488 -11.075 3.38966 19.2036 TIMING: 1000 CPU: 2.74863, 0.00270114/step Wall: 2.74863, 0.00270114/step, 7.50241 hours remaining, 194.710938 MB of memory in use. ENERGY: 1000 651.9039 1870.0311 1858.7961 93.7237 -212950.6107 18166.0779 0.0000 0.0000 34654.8061 -155655.2719 300.0093 -190310.0780 -155566.7226 299.8631 -0.8428 31.1224 562274.0450 -3.8152 -3.8267 PRESSURE: 2000 -3.73874 -142.966 -11.9991 -142.966 -14.5267 -75.4612 -11.9975 -75.4606 48.3149 GPRESSURE: 2000 59.0472 -87.0355 -133.577 -65.7982 42.2936 -55.6978 8.56992 -89.0889 32.3993 PRESSAVG: 2000 -25.395 4.65969 13.3771 4.65972 0.406359 -3.91146 13.3771 -3.91147 21.704 GPRESSAVG: 2000 -25.1366 4.98643 13.5702 4.7073 0.59998 -3.78102 13.358 -3.66297 21.5496 TIMING: 2000 CPU: 5.33122, 0.00258259/step Wall: 5.33122, 0.00258259/step, 7.17243 hours remaining, 194.914062 MB of memory in use. ENERGY: 2000 685.5701 1835.1140 1854.2551 107.6181 -213015.7340 18213.6740 0.0000 0.0000 34807.9778 -155511.5249 301.3353 -190319.5027 -155414.0647 299.9406 10.0165 44.5800 560726.2202 -1.0949 -0.9957 PRESSURE: 3000 111.725 -77.1016 98.7928 -77.1007 -270.736 67.0503 98.7929 67.0497 267.164 GPRESSURE: 3000 182.586 -98.0821 194.287 -38.6164 -270.307 54.545 64.6629 84.1357 293.689 PRESSAVG: 3000 -2.46997 17.4031 8.97227 17.4031 6.44628 6.38484 8.97224 6.38487 -4.44688 GPRESSAVG: 3000 -2.29347 16.9646 9.16164 17.6311 6.17341 6.08241 8.62572 6.20471 -4.50546 TIMING: 3000 CPU: 7.91783, 0.00258661/step Wall: 7.91783, 0.00258661/step, 7.18286 hours remaining, 194.980469 MB of memory in use. ENERGY: 3000 662.4307 1858.6907 1866.6343 104.4425 -212961.4038 18373.8590 0.0000 0.0000 34365.1547 -155730.1919 297.5018 -190095.3466 -155638.1537 299.7576 36.0512 68.6559 562322.6632 -0.1569 -0.2085 PRESSURE: 4000 62.3726 -8.68629 -35.4848 -8.68619 -146.989 23.3534 -35.4837 23.3527 21.3813 GPRESSURE: 4000 86.9584 -31.2208 15.7199 37.4564 -106.405 16.5818 -92.6948 -34.5436 66.9576 PRESSAVG: 4000 -18.3096 1.20844 -5.41441 1.20847 38.4139 10.8063 -5.41441 10.8062 -22.7913 GPRESSAVG: 4000 -18.3924 1.84541 -5.69972 0.830007 38.3762 11.3519 -5.37361 10.5209 -22.5991 TIMING: 4000 CPU: 10.5047, 0.00258691/step Wall: 10.5047, 0.00258691/step, 7.18297 hours remaining, 195.000000 MB of memory in use. ENERGY: 4000 637.4932 1919.9893 1874.5743 94.2213 -212793.3165 18047.0344 0.0000 0.0000 34700.8789 -155519.1249 300.4082 -190220.0039 -155420.4393 299.3833 -21.0784 15.8370 561520.5095 -0.8957 -0.8718 LDB: ============= START OF LOAD BALANCING ============== 14.645 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14.6452 LDB: =============== DONE WITH MIGRATION ================ 14.6467 LDB: ============= START OF LOAD BALANCING ============== 14.9061 LDB: Largest compute 5788 load 0.017636 is 14.7% of average load 0.119702 LDB: Average compute 0.001355 is 1.1% of average load 0.119702 LDB: TIME 14.9099 LOAD: AVG 0.119702 MAX 0.171026 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 196.285 MB LDB: TIME 14.9102 LOAD: AVG 0.119702 MAX 0.171026 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 196.469 MB LDB: TIME 14.9104 LOAD: AVG 0.119702 MAX 0.171026 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 196.469 MB LDB: ============== END OF LOAD BALANCING =============== 14.9124 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.9167 PRESSURE: 5000 -155.335 -175.077 6.48634 -175.077 40.3111 -70.7837 6.48556 -70.786 -214.787 GPRESSURE: 5000 -144.455 -150.957 -3.87689 -156.401 108.729 5.44386 -36.2624 -187.304 -195.792 PRESSAVG: 5000 12.9249 -6.60807 -19.641 -6.60804 -7.50081 -2.58297 -19.641 -2.58295 -5.94634 GPRESSAVG: 5000 12.9821 -6.14081 -19.5936 -6.91024 -7.5968 -2.54118 -20.0623 -2.61805 -6.12684 TIMING: 5000 CPU: 13.1073, 0.00260258/step Wall: 13.1073, 0.00260258/step, 7.22577 hours remaining, 199.789062 MB of memory in use. ENERGY: 5000 632.2369 1885.4683 1850.1534 109.7684 -212941.4642 18038.4435 0.0000 0.0000 34532.9602 -155892.4334 298.9545 -190425.3936 -155789.7744 299.5363 -109.9370 -77.1726 561652.5550 -0.1741 -0.2472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.021 seconds, 199.801 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.011 seconds, 200.629 MB of memory in use PRESSURE: 6000 19.3304 16.4752 -37.227 16.4762 254.005 82.9227 -37.2265 82.9225 109.682 GPRESSURE: 6000 -0.334207 -14.3372 -68.3299 95.8561 345.535 16.7912 -56.2569 84.8064 136.685 PRESSAVG: 6000 49.1538 -15.7181 -16.9857 -15.7181 -3.02368 -19.9176 -16.9858 -19.9176 -36.9432 GPRESSAVG: 6000 49.0632 -16.4338 -17.1653 -15.1356 -2.61008 -19.7693 -16.8654 -20.0391 -37.0814 TIMING: 6000 CPU: 15.8094, 0.0027021/step Wall: 15.8094, 0.0027021/step, 7.50133 hours remaining, 200.746094 MB of memory in use. ENERGY: 6000 620.5123 1897.2539 1883.1255 116.8213 -213594.7653 18495.1988 0.0000 0.0000 34628.1529 -155953.7006 299.7786 -190581.8535 -155867.8777 298.9262 127.6725 160.6284 561104.5684 3.0623 3.1239 PRESSURE: 7000 -391.773 41.1716 71.9572 41.1721 -7.38206 138.135 71.9568 138.136 -113.372 GPRESSURE: 7000 -352.906 -12.5569 63.3364 61.8462 9.09814 149.077 70.0184 12.7723 -61.8721 PRESSAVG: 7000 -14.0778 -11.7723 12.9987 -11.7723 6.93016 -18.7036 12.9987 -18.7037 0.264542 GPRESSAVG: 7000 -14.1159 -11.3931 13.0305 -11.797 6.90889 -19.0166 13.193 -18.4529 0.489052 TIMING: 7000 CPU: 18.3989, 0.00258952/step Wall: 18.3989, 0.00258952/step, 7.18809 hours remaining, 200.746094 MB of memory in use. ENERGY: 7000 656.8674 1845.7963 1870.5989 103.6158 -212830.1909 17943.4041 0.0000 0.0000 34719.4073 -155690.5011 300.5686 -190409.9084 -155595.2982 299.4539 -170.8426 -135.2265 561728.3376 -2.2944 -2.2393 PRESSURE: 8000 116.555 -90.4882 -36.6075 -90.4868 65.9841 -65.1632 -36.6092 -65.1625 152.525 GPRESSURE: 8000 106.157 -96.057 -58.1746 -129.379 143.051 -19.7773 -50.9 -111.053 190.46 PRESSAVG: 8000 -1.15522 -28.8329 4.11052 -28.833 25.9715 14.3588 4.11056 14.3588 -12.6315 GPRESSAVG: 8000 -1.2067 -29.0395 4.14917 -28.9933 25.8787 14.3632 3.99474 14.4834 -12.6174 TIMING: 8000 CPU: 20.9922, 0.00259323/step Wall: 20.9922, 0.00259323/step, 7.19765 hours remaining, 200.750000 MB of memory in use. ENERGY: 8000 635.9147 1880.0374 1832.9668 90.7655 -213370.4892 18481.4667 0.0000 0.0000 34696.3925 -155752.9455 300.3693 -190449.3380 -155663.8572 299.5059 111.6881 146.5562 560984.8150 4.0616 4.0182 LDB: ============= START OF LOAD BALANCING ============== 25.1362 LDB: ============== END OF LOAD BALANCING =============== 25.1364 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.1381 LDB: ============= START OF LOAD BALANCING ============== 25.398 LDB: Largest compute 5788 load 0.018640 is 15.6% of average load 0.119839 LDB: Average compute 0.001369 is 1.1% of average load 0.119839 LDB: TIME 25.4017 LOAD: AVG 0.119839 MAX 0.170192 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 200.172 MB LDB: TIME 25.4021 LOAD: AVG 0.119839 MAX 0.170192 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.371 MB LDB: TIME 25.4022 LOAD: AVG 0.119839 MAX 0.170192 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25.4041 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.4087 PRESSURE: 9000 49.0322 -36.165 176.911 -36.1664 -27.4831 26.4254 176.911 26.4257 122.862 GPRESSURE: 9000 30.9707 -19.7334 118.412 -21.8507 29.0802 -20.7179 128.754 84.4937 177.053 PRESSAVG: 9000 -31.252 -7.99044 8.61828 -7.99041 11.6954 -21.1738 8.61828 -21.1738 17.1686 GPRESSAVG: 9000 -31.427 -7.99441 8.06771 -8.02677 11.5821 -21.321 8.49401 -21.2031 17.234 TIMING: 9000 CPU: 23.6009, 0.00260877/step Wall: 23.6009, 0.00260877/step, 7.24007 hours remaining, 200.839844 MB of memory in use. ENERGY: 9000 600.7973 1847.9643 1887.0182 106.2311 -212702.2934 18230.4347 0.0000 0.0000 34327.8256 -155702.0223 297.1786 -190029.8478 -155607.8903 299.2755 48.1370 79.0348 562416.5467 -0.7960 -0.8703 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.045 seconds, 200.844 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=10000) takes 0.007 seconds, 200.969 MB of memory in use PRESSURE: 10000 -181.19 95.3437 -62.4327 95.3435 170.451 -148.839 -62.4321 -148.84 44.3447 GPRESSURE: 10000 -158.604 107.168 -104.709 67.7748 191.461 -106.884 -15.3097 -137.786 99.5334 PRESSAVG: 10000 -20.013 -20.1769 7.83614 -20.1769 -11.2519 0.569103 7.83618 0.569138 17.6057 GPRESSAVG: 10000 -20.0437 -20.625 8.12682 -20.1209 -11.0147 0.576766 8.02767 0.667179 17.6511 TIMING: 10000 CPU: 26.2477, 0.00264681/step Wall: 26.2477, 0.00264681/step, 7.3449 hours remaining, 200.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 641.4729 1875.4553 1870.3616 94.0325 -213033.8250 18197.2943 0.0000 0.0000 34459.4795 -155895.7289 298.3184 -190355.2084 -155803.2787 299.1559 11.2018 44.1300 561450.4374 -4.5531 -4.4691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 PRESSURE: 11000 232.951 -136.754 102.879 -136.754 288.676 101.095 102.878 101.094 -3.42392 GPRESSURE: 11000 279.758 -153.487 50.5992 -51.0947 315.614 205.038 158.912 -3.55727 21.0284 PRESSAVG: 11000 -19.549 6.594 4.14888 6.594 -8.8606 1.40394 4.14888 1.40392 39.6147 GPRESSAVG: 11000 -19.6452 6.52412 4.13564 6.80803 -8.96905 1.61114 3.90925 1.29855 39.6204 TIMING: 11000 CPU: 28.8442, 0.00259644/step Wall: 28.8442, 0.00259644/step, 7.20439 hours remaining, 200.976562 MB of memory in use. ENERGY: 11000 627.2705 1863.9529 1876.3053 119.3196 -213468.9919 18605.4779 0.0000 0.0000 34656.7839 -155719.8818 300.0264 -190376.6657 -155623.8667 298.9902 172.7344 205.4667 561309.6104 3.7350 3.6687 PRESSURE: 12000 -89.2177 -53.373 -8.30077 -53.3717 95.4168 -162.294 -8.29884 -162.293 -218.964 GPRESSURE: 12000 -67.7138 -57.7906 -49.4514 -94.0283 118.128 -91.7035 44.8488 -166.511 -168.754 PRESSAVG: 12000 1.34589 -21.615 1.50936 -21.615 -21.2819 20.7743 1.50936 20.7743 23.9745 GPRESSAVG: 12000 1.55199 -21.4507 1.39614 -21.8612 -21.2133 20.6245 1.49815 21.3019 24.1628 TIMING: 12000 CPU: 31.4362, 0.00259206/step Wall: 31.4362, 0.00259206/step, 7.19154 hours remaining, 200.976562 MB of memory in use. ENERGY: 12000 659.7925 1921.4337 1852.6731 113.8651 -213377.8496 18290.8121 0.0000 0.0000 34637.3314 -155901.9416 299.8580 -190539.2729 -155803.4998 298.6121 -70.9217 -39.4465 561539.8571 1.3462 1.5005 LDB: ============= START OF LOAD BALANCING ============== 35.5797 LDB: ============== END OF LOAD BALANCING =============== 35.5798 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35.5813 LDB: ============= START OF LOAD BALANCING ============== 35.8422 LDB: Largest compute 5788 load 0.018549 is 15.5% of average load 0.119866 LDB: Average compute 0.001361 is 1.1% of average load 0.119866 LDB: TIME 35.8458 LOAD: AVG 0.119866 MAX 0.169272 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 202.484 MB LDB: TIME 35.8461 LOAD: AVG 0.119866 MAX 0.169272 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.559 MB LDB: TIME 35.8462 LOAD: AVG 0.119866 MAX 0.169272 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 35.848 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35.8525 PRESSURE: 13000 166.95 18.3337 -142.9 18.3339 -175.935 -49.0892 -142.9 -49.0899 279.265 GPRESSURE: 13000 143.62 58.0864 -242.652 -21.2483 -132.116 -3.98425 -57.9071 -4.96697 359.242 PRESSAVG: 13000 21.9566 -21.1576 -30.5819 -21.1576 -1.75236 -22.221 -30.5819 -22.221 -19.6022 GPRESSAVG: 13000 21.9262 -20.9893 -30.2645 -21.2816 -1.70261 -21.9909 -30.6465 -22.465 -19.6226 TIMING: 13000 CPU: 34.0472, 0.00261099/step Wall: 34.0472, 0.00261099/step, 7.24333 hours remaining, 201.484375 MB of memory in use. ENERGY: 13000 639.3510 1866.6021 1865.8480 115.7450 -212860.6819 18407.3783 0.0000 0.0000 34433.8925 -155531.8650 298.0969 -189965.7575 -155439.5000 299.5325 90.0935 123.5822 562599.9312 0.2007 0.2004 PRESSURE: 14000 -57.0872 -17.8964 66.2083 -17.8953 9.61399 153.498 66.2085 153.498 -291.925 GPRESSURE: 14000 -51.5751 47.4339 63.689 -55.1463 55.0819 114.385 -48.3135 150.525 -246.071 PRESSAVG: 14000 -17.3695 8.68668 -21.0064 8.68667 2.1753 -20.0626 -21.0064 -20.0626 -2.67808 GPRESSAVG: 14000 -17.4181 8.68797 -21.1012 9.01424 2.53309 -20.242 -21.0785 -20.1288 -2.9643 TIMING: 14000 CPU: 36.6423, 0.00259507/step Wall: 36.6423, 0.00259507/step, 7.19844 hours remaining, 201.558594 MB of memory in use. ENERGY: 14000 641.6724 1889.7952 1846.2706 110.8661 -212765.7913 18009.1570 0.0000 0.0000 34717.9094 -155550.1206 300.5556 -190268.0300 -155452.9985 299.7497 -113.1327 -80.8546 562877.7182 -5.9574 -5.9498 PRESSURE: 15000 -70.6215 -53.2859 1.05882 -53.2855 -28.4813 64.5004 1.05942 64.501 37.7964 GPRESSURE: 15000 -101.711 -63.2709 16.0166 -88.0065 0.752995 27.5303 -17.1311 63.1841 129.833 PRESSAVG: 15000 -13.112 -6.15687 -22.6312 -6.15686 19.1498 6.82057 -22.6312 6.82061 -6.15906 GPRESSAVG: 15000 -12.875 -6.3663 -22.2294 -6.30429 18.8354 6.90849 -22.8165 6.42303 -6.08762 TIMING: 15000 CPU: 39.238, 0.0025957/step Wall: 39.238, 0.0025957/step, 7.19947 hours remaining, 201.558594 MB of memory in use. ENERGY: 15000 636.8362 1881.9291 1830.2543 109.8129 -212592.9398 18020.6489 0.0000 0.0000 34599.6325 -155513.8260 299.5317 -190113.4585 -155421.2747 299.6480 -20.4355 9.6250 562773.6197 -0.0404 -0.0424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES The last position output (seq=15000) takes 0.010 seconds, 201.559 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=15000) takes 0.005 seconds, 201.559 MB of memory in use PRESSURE: 16000 26.8356 61.5219 53.2337 61.522 -124.961 27.9525 53.2334 27.9531 31.7375 GPRESSURE: 16000 27.8724 79.7975 86.4864 93.729 -51.0328 78.5576 187.751 -41.7104 47.7009 PRESSAVG: 16000 22.3195 11.9712 -1.14286 11.9712 -21.38 37.564 -1.14285 37.564 -6.0825 GPRESSAVG: 16000 22.1628 12.0515 -1.40053 11.7729 -21.4116 38.1265 -0.783866 37.7437 -6.1287 TIMING: 16000 CPU: 41.8493, 0.00261124/step Wall: 41.8493, 0.00261124/step, 7.24183 hours remaining, 201.566406 MB of memory in use. ENERGY: 16000 651.5888 1860.8395 1854.2099 103.3745 -213084.1705 18206.6400 0.0000 0.0000 34566.8938 -155840.6240 299.2483 -190407.5178 -155748.9311 299.4106 -22.1291 8.1802 560860.2379 -1.7143 -1.7925 LDB: ============= START OF LOAD BALANCING ============== 45.989 LDB: ============== END OF LOAD BALANCING =============== 45.9891 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45.9909 LDB: ============= START OF LOAD BALANCING ============== 46.2506 LDB: Largest compute 5788 load 0.018014 is 15.0% of average load 0.120083 LDB: Average compute 0.001359 is 1.1% of average load 0.120083 LDB: TIME 46.2542 LOAD: AVG 0.120083 MAX 0.167511 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 201.645 MB LDB: TIME 46.2546 LOAD: AVG 0.120083 MAX 0.167511 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.645 MB LDB: TIME 46.2547 LOAD: AVG 0.120083 MAX 0.167511 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.645 MB LDB: ============== END OF LOAD BALANCING =============== 46.2566 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46.261 PRESSURE: 17000 29.3333 5.79963 -59.4908 5.80009 231.169 -10.0821 -59.4911 -10.0849 -86.6497 GPRESSURE: 17000 61.1331 25.5392 -57.1362 73.8371 259.986 50.5908 -66.1412 -38.2905 -58.8256 PRESSAVG: 17000 22.6465 2.58173 5.43653 2.58179 -14.8205 25.854 5.43652 25.854 -9.25393 GPRESSAVG: 17000 22.7856 2.82725 5.64695 2.76768 -15.2008 25.3887 5.03998 26.5432 -9.03011 TIMING: 17000 CPU: 44.4561, 0.00260682/step Wall: 44.4561, 0.00260682/step, 7.22886 hours remaining, 201.503906 MB of memory in use. ENERGY: 17000 657.7633 1892.7526 1859.3616 104.6697 -212861.9764 18223.8161 0.0000 0.0000 34532.4451 -155591.1680 298.9500 -190123.6131 -155493.9347 299.6955 57.9509 87.4312 562606.8835 -0.4760 -0.4818 PRESSURE: 18000 21.5856 16.7973 60.6604 16.7965 -134.538 -35.1136 60.6606 -35.1125 137.393 GPRESSURE: 18000 106.854 112.074 -54.8042 -34.6595 -120.215 -64.7765 75.0876 -22.4201 125.83 PRESSAVG: 18000 26.7474 -15.16 -10.3619 -15.16 2.49463 2.51937 -10.3619 2.51936 -21.8523 GPRESSAVG: 18000 26.965 -15.177 -10.4037 -15.2633 2.76548 2.72929 -10.5851 2.70289 -22.2651 TIMING: 18000 CPU: 47.0596, 0.00260356/step Wall: 47.0596, 0.00260356/step, 7.21908 hours remaining, 201.523438 MB of memory in use. ENERGY: 18000 643.0005 1848.6568 1858.0542 98.3793 -213078.0386 18353.7724 0.0000 0.0000 34169.0610 -156107.1145 295.8042 -190276.1754 -156013.5147 299.2906 8.1469 37.4900 563383.1203 2.4633 2.4885 PRESSURE: 19000 -306.251 93.3597 25.072 93.3593 10.7441 -134.865 25.0726 -134.865 -124.086 GPRESSURE: 19000 -257.153 35.881 43.652 152.578 1.43011 -98.7602 -44.1579 -73.0463 -71.3016 PRESSAVG: 19000 -22.2667 5.58165 -11.5467 5.58166 32.6537 5.162 -11.5467 5.16198 0.341849 GPRESSAVG: 19000 -22.5602 5.4245 -11.7372 5.82652 32.5586 5.44827 -11.4093 4.67089 0.705099 TIMING: 19000 CPU: 49.6496, 0.00258993/step Wall: 49.6496, 0.00258993/step, 7.18057 hours remaining, 201.769531 MB of memory in use. ENERGY: 19000 633.4285 1938.1718 1861.7388 113.0181 -213014.2757 18155.1912 0.0000 0.0000 34351.7625 -155960.9649 297.3858 -190312.7274 -155874.3886 297.9242 -139.8642 -109.0081 564743.9063 3.5763 3.5678 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES The last position output (seq=20000) takes 0.172 seconds, 201.770 MB of memory in use PRESSURE: 20000 190.613 133.868 -45.4852 133.868 143.943 -120.159 -45.484 -120.16 58.3335 GPRESSURE: 20000 217.518 95.5178 -51.4929 181.168 205.871 -149.326 -54.8211 -110.495 60.8869 PRESSAVG: 20000 -10.0039 4.28329 -22.8551 4.28326 37.815 16.8472 -22.8551 16.8471 -14.6478 GPRESSAVG: 20000 -9.73033 4.33492 -23.008 4.21535 38.0258 16.5862 -22.5113 16.9321 -14.9099 TIMING: 20000 CPU: 52.419, 0.00276944/step Wall: 52.419, 0.00276944/step, 7.67751 hours remaining, 203.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 641.6023 1853.4918 1849.2289 121.3573 -213009.9632 18276.3476 0.0000 0.0000 34424.2457 -155843.6896 298.0133 -190267.9353 -155740.6334 298.3111 130.9631 161.4253 561897.2701 4.3878 4.4619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=20000) takes 0.013 seconds, 203.086 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 56.6349 LDB: ============== END OF LOAD BALANCING =============== 56.6351 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56.6366 LDB: ============= START OF LOAD BALANCING ============== 56.8971 LDB: Largest compute 5787 load 0.018312 is 15.3% of average load 0.119963 LDB: Average compute 0.001361 is 1.1% of average load 0.119963 LDB: TIME 56.9006 LOAD: AVG 0.119963 MAX 0.166793 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 204.137 MB LDB: TIME 56.9009 LOAD: AVG 0.119963 MAX 0.166793 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.336 MB LDB: TIME 56.901 LOAD: AVG 0.119963 MAX 0.166793 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.336 MB LDB: ============== END OF LOAD BALANCING =============== 56.9029 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56.907 PRESSURE: 21000 -88.6628 155.969 92.3789 155.97 109.591 28.0102 92.3788 28.0097 -118.803 GPRESSURE: 21000 -85.633 140.005 -9.99963 137.317 161.94 31.8001 108.114 61.4895 -75.7897 PRESSAVG: 21000 -25.6162 -5.63815 -4.81996 -5.63812 10.5675 5.73408 -4.81993 5.73403 18.1255 GPRESSAVG: 21000 -25.5952 -5.60744 -4.77772 -5.64201 10.6326 5.77714 -4.696 5.67235 18.138 TIMING: 21000 CPU: 55.0992, 0.00268019/step Wall: 55.0992, 0.00268019/step, 7.42933 hours remaining, 202.425781 MB of memory in use. ENERGY: 21000 661.0367 1883.4901 1829.3980 93.5529 -212874.5656 18299.7259 0.0000 0.0000 34593.7985 -155513.5635 299.4812 -190107.3621 -155415.5797 299.3365 -32.6250 0.1723 562375.1934 1.0256 1.0585 PRESSURE: 22000 89.2926 153.78 -23.9301 153.779 154.015 28.7369 -23.93 28.736 -192.556 GPRESSURE: 22000 104.16 106.37 -51.3548 161.775 223.368 -4.72062 -18.0628 28.858 -162.255 PRESSAVG: 22000 10.6344 -10.6977 -15.7843 -10.6976 -13.4107 -11.1433 -15.7843 -11.1434 12.3275 GPRESSAVG: 22000 10.7795 -10.6479 -15.318 -10.7669 -13.4122 -11.0112 -15.7807 -11.4199 12.1452 TIMING: 22000 CPU: 57.6898, 0.00259058/step Wall: 57.6898, 0.00259058/step, 7.18022 hours remaining, 202.425781 MB of memory in use. ENERGY: 22000 657.0410 1857.2562 1846.9514 120.9307 -213160.1287 18101.3455 0.0000 0.0000 34771.0016 -155805.6024 301.0152 -190576.6040 -155712.1123 299.2960 16.9171 55.0907 560336.9383 3.1837 3.1708 PRESSURE: 23000 -84.7983 5.23214 34.7124 5.2317 63.6536 -28.5237 34.7129 -28.5253 38.0767 GPRESSURE: 23000 -106.368 18.4908 -0.286573 -5.8284 157.818 -24.7917 96.63 -6.28063 48.1708 PRESSAVG: 23000 13.5918 1.89697 -4.85562 1.89692 -40.9047 8.77318 -4.85561 8.77318 37.7006 GPRESSAVG: 23000 13.4338 1.70188 -5.11659 2.11834 -40.7105 8.83983 -4.97328 8.68938 37.6598 TIMING: 23000 CPU: 60.286, 0.00259628/step Wall: 60.286, 0.00259628/step, 7.1953 hours remaining, 202.425781 MB of memory in use. ENERGY: 23000 640.4333 1844.9113 1871.6563 109.4995 -213056.4616 18256.0520 0.0000 0.0000 34549.0609 -155784.8482 299.0939 -190333.9092 -155687.1016 298.8041 5.6440 33.2069 562471.8087 3.4626 3.4610 PRESSURE: 24000 40.0853 -54.1248 123.053 -54.1245 -100.357 -94.2938 123.054 -94.2943 -25.9693 GPRESSURE: 24000 85.1763 -88.8549 64.4081 -41.0147 -73.289 -70.0297 172.272 -149.572 1.24168 PRESSAVG: 24000 -5.44145 6.32998 18.3225 6.32999 30.0739 -10.9669 18.3225 -10.9669 -17.0905 GPRESSAVG: 24000 -5.31353 6.15376 18.5933 6.76073 29.8155 -11.0448 18.4249 -11.0027 -16.8676 TIMING: 24000 CPU: 62.8758, 0.00258972/step Wall: 62.8758, 0.00258972/step, 7.17639 hours remaining, 202.425781 MB of memory in use. ENERGY: 24000 634.7819 1850.2347 1873.6582 108.3673 -213237.0054 18233.7680 0.0000 0.0000 34549.9196 -155986.2756 299.1013 -190536.1952 -155887.4516 298.6787 -28.7471 4.3763 561914.1261 2.5140 2.5448 LDB: ============= START OF LOAD BALANCING ============== 67.015 LDB: ============== END OF LOAD BALANCING =============== 67.0152 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67.0168 LDB: ============= START OF LOAD BALANCING ============== 67.2764 LDB: Largest compute 5787 load 0.018659 is 15.5% of average load 0.120024 LDB: Average compute 0.001364 is 1.1% of average load 0.120024 LDB: TIME 67.28 LOAD: AVG 0.120024 MAX 0.171353 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 202.324 MB LDB: TIME 67.2803 LOAD: AVG 0.120024 MAX 0.171353 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.324 MB LDB: TIME 67.2804 LOAD: AVG 0.120024 MAX 0.171353 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.324 MB LDB: ============== END OF LOAD BALANCING =============== 67.2822 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67.2865 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES The last position output (seq=25000) takes 0.061 seconds, 204.121 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=25000) takes 0.004 seconds, 204.121 MB of memory in use PRESSURE: 25000 -85.6647 -59.613 -84.9327 -59.6125 -169.009 -59.8894 -84.9325 -59.889 117.371 GPRESSURE: 25000 -6.99968 -77.0474 -45.8359 -89.2899 -195.516 -106.765 -133.553 -41.7205 170.116 PRESSAVG: 25000 11.9274 -37.1848 -19.051 -37.1849 13.1949 -13.3503 -19.051 -13.3503 -3.79493 GPRESSAVG: 25000 11.7745 -36.8809 -18.8784 -37.6502 13.3657 -13.7166 -19.2946 -13.0159 -3.91625 TIMING: 25000 CPU: 65.5463, 0.00267055/step Wall: 65.5463, 0.00267055/step, 7.39966 hours remaining, 204.121094 MB of memory in use. ENERGY: 25000 656.5825 1852.5072 1872.3185 103.5627 -213236.9395 18092.3618 0.0000 0.0000 34757.0869 -155902.5200 300.8948 -190659.6068 -155805.9771 298.6459 -45.7674 -10.7998 562445.0495 7.1091 7.0747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 PRESSURE: 26000 -210.234 19.4224 -51.8639 19.4226 -199.207 -134.393 -51.863 -134.392 -383.681 GPRESSURE: 26000 -162.427 41.3403 -48.9207 82.325 -181.733 -103.718 -66.552 -123.536 -352.04 PRESSAVG: 26000 9.55797 -4.77126 -19.63 -4.77127 -30.5284 -20.1063 -19.63 -20.1063 32.8159 GPRESSAVG: 26000 9.71049 -5.08034 -19.8812 -4.40471 -30.771 -19.6955 -19.3696 -20.43 32.8622 TIMING: 26000 CPU: 68.152, 0.00260571/step Wall: 68.152, 0.00260571/step, 7.21926 hours remaining, 204.121094 MB of memory in use. ENERGY: 26000 657.0668 1829.8265 1880.4167 123.0793 -212773.7241 17960.4265 0.0000 0.0000 34457.9288 -155864.9794 298.3049 -190322.9082 -155776.3263 298.9248 -264.3742 -232.0667 563645.2047 3.9485 3.9339 PRESSURE: 27000 -119.992 -33.3114 52.1572 -33.3111 27.3359 57.5265 52.1564 57.5277 71.6706 GPRESSURE: 27000 -78.8302 12.4509 50.1736 -18.4345 6.3762 52.2518 39.449 -27.1924 148.97 PRESSAVG: 27000 -18.1262 31.9938 -10.7979 31.9938 12.2086 -23.5075 -10.7979 -23.5075 11.0556 GPRESSAVG: 27000 -17.9775 32.0237 -10.6467 31.5646 12.1606 -23.5769 -10.4894 -23.4542 11.1668 TIMING: 27000 CPU: 70.7534, 0.00260138/step Wall: 70.7534, 0.00260138/step, 7.20654 hours remaining, 204.277344 MB of memory in use. ENERGY: 27000 639.9383 1854.9922 1868.0848 112.9085 -212892.8124 18162.1805 0.0000 0.0000 34553.6499 -155701.0582 299.1336 -190254.7082 -155605.6954 298.8214 -6.9951 25.5052 561514.4166 1.7127 1.7833 PRESSURE: 28000 -22.1999 -88.082 -58.2919 -88.0821 44.402 -122.871 -58.2903 -122.871 -261.641 GPRESSURE: 28000 -5.49231 -88.5345 -55.5649 -50.6191 96.2908 -167.508 -101.16 -52.822 -224.702 PRESSAVG: 28000 -18.9521 -8.23669 8.8874 -8.23665 4.72373 -15.6719 8.88744 -15.6719 21.3515 GPRESSAVG: 28000 -19.0102 -7.82439 8.86161 -8.21801 4.99578 -15.6921 8.54786 -15.8177 21.4301 TIMING: 28000 CPU: 73.3475, 0.00259415/step Wall: 73.3475, 0.00259415/step, 7.1858 hours remaining, 204.277344 MB of memory in use. ENERGY: 28000 649.0785 1873.6487 1835.1642 96.8469 -212146.8704 17920.3100 0.0000 0.0000 34418.3683 -155353.4537 297.9625 -189771.8220 -155257.9509 300.0024 -79.8131 -44.6346 564666.7122 2.3744 2.4719 LDB: ============= START OF LOAD BALANCING ============== 77.4909 LDB: ============== END OF LOAD BALANCING =============== 77.4911 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.4927 LDB: ============= START OF LOAD BALANCING ============== 77.7536 LDB: Largest compute 5787 load 0.018890 is 15.7% of average load 0.120100 LDB: Average compute 0.001364 is 1.1% of average load 0.120100 LDB: TIME 77.7572 LOAD: AVG 0.1201 MAX 0.168682 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 202.426 MB LDB: TIME 77.7575 LOAD: AVG 0.1201 MAX 0.168682 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.426 MB LDB: TIME 77.7576 LOAD: AVG 0.1201 MAX 0.168682 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.426 MB LDB: ============== END OF LOAD BALANCING =============== 77.7593 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.7636 PRESSURE: 29000 -136.786 193.915 124.532 193.915 -10.2429 -2.67322 124.532 -2.67339 60.7323 GPRESSURE: 29000 -132.118 159.01 122.819 168.902 76.5897 6.71436 42.4522 -27.7492 73.0831 PRESSAVG: 29000 -1.74959 3.53055 13.4985 3.53058 41.1319 32.9369 13.4985 32.937 -37.7467 GPRESSAVG: 29000 -1.8024 2.95991 13.827 4.00293 40.967 32.8225 12.9812 32.9238 -37.7211 TIMING: 29000 CPU: 75.965, 0.00261749/step Wall: 75.965, 0.00261749/step, 7.24972 hours remaining, 204.140625 MB of memory in use. ENERGY: 29000 624.6027 1928.7568 1857.0539 102.7453 -212675.2153 18156.8754 0.0000 0.0000 34744.8960 -155260.2852 300.7892 -190005.1812 -155154.6400 300.2966 -28.7657 5.8516 563888.5358 0.5452 0.4812 PRESSURE: 30000 -25.5543 199.308 -63.8376 199.308 -124.79 186.206 -63.8375 186.204 -40.5031 GPRESSURE: 30000 -29.1978 163.817 -28.4324 298.559 -121.704 249.382 -97.9142 161.208 48.7698 PRESSAVG: 30000 -42.977 2.93353 -0.676425 2.93358 -20.5762 -10.7508 -0.676452 -10.7507 70.2405 GPRESSAVG: 30000 -42.667 3.47705 -0.929439 2.90083 -20.4939 -10.9123 -0.630292 -10.991 69.9918 TIMING: 30000 CPU: 78.5707, 0.0026057/step Wall: 78.5707, 0.0026057/step, 7.21633 hours remaining, 204.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 694.2665 1876.3983 1851.7260 100.8332 -212615.9653 18092.4197 0.0000 0.0000 34560.6448 -155439.6767 299.1942 -190000.3215 -155345.3576 299.6364 -63.6159 -34.0439 563102.1128 2.2291 2.2770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES The last position output (seq=30000) takes 0.012 seconds, 204.160 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31000 187.869 -183.195 51.7083 -183.195 142.2 -131.544 51.7077 -131.545 132.123 GPRESSURE: 31000 203.123 -183.98 49.1666 -167.096 155.912 -1.27223 18.581 -218.719 209.919 PRESSAVG: 31000 -4.91448 1.49026 -16.7516 1.49028 16.3188 8.15095 -16.7516 8.15097 14.1492 GPRESSAVG: 31000 -5.14861 2.0566 -16.7014 0.877172 16.3667 8.36018 -16.5332 8.33137 14.4785 TIMING: 31000 CPU: 81.2008, 0.00263009/step Wall: 81.2008, 0.00263009/step, 7.28316 hours remaining, 204.285156 MB of memory in use. ENERGY: 31000 622.4900 1867.0692 1915.0019 108.4867 -213139.7065 18441.2796 0.0000 0.0000 34561.6931 -155623.6861 299.2032 -190185.3793 -155526.4084 300.0954 154.0639 189.6514 562958.0915 8.5179 8.5655 PRESSURE: 32000 6.45434 -39.66 92.0878 -39.6602 23.1957 -162.294 92.0876 -162.295 126.4 GPRESSURE: 32000 46.8728 15.6042 65.0541 -21.5934 107.59 -172.27 106.655 -86.4137 89.8536 PRESSAVG: 32000 3.27994 -22.7394 14.3196 -22.7394 -2.01768 23.1397 14.3195 23.1398 -11.1704 GPRESSAVG: 32000 3.28132 -23.5774 14.1058 -21.8663 -1.91813 22.9307 14.6055 23.0812 -11.2423 TIMING: 32000 CPU: 83.811, 0.00261015/step Wall: 83.811, 0.00261015/step, 7.22721 hours remaining, 204.285156 MB of memory in use. ENERGY: 32000 683.5141 1889.8549 1882.3102 104.2973 -213069.3861 18468.9751 0.0000 0.0000 34517.4591 -155522.9753 298.8203 -190040.4344 -155424.4207 299.9368 52.0168 81.4388 563228.4898 -3.3027 -3.2930 LDB: ============= START OF LOAD BALANCING ============== 87.955 LDB: ============== END OF LOAD BALANCING =============== 87.9552 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87.9567 LDB: ============= START OF LOAD BALANCING ============== 88.2163 LDB: Largest compute 5788 load 0.020875 is 17.4% of average load 0.120080 LDB: Average compute 0.001367 is 1.1% of average load 0.120080 LDB: TIME 88.22 LOAD: AVG 0.12008 MAX 0.168714 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 203.641 MB LDB: TIME 88.2204 LOAD: AVG 0.12008 MAX 0.168714 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.641 MB LDB: TIME 88.2205 LOAD: AVG 0.12008 MAX 0.168714 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.641 MB LDB: ============== END OF LOAD BALANCING =============== 88.2225 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88.2271 PRESSURE: 33000 -310.762 45.2701 -91.1926 45.2695 21.3612 25.1484 -91.1924 25.1484 119.253 GPRESSURE: 33000 -245.483 103.693 -111.806 28.0592 13.3288 46.1225 -35.7755 -37.3426 151.186 PRESSAVG: 33000 -13.8656 -6.40411 27.9108 -6.40412 11.7738 4.56592 27.9107 4.5659 -4.07322 GPRESSAVG: 33000 -14.0161 -5.95475 28.0159 -6.49849 11.8713 4.91216 28.0252 4.32072 -4.15643 TIMING: 33000 CPU: 86.4237, 0.00261275/step Wall: 86.4237, 0.00261275/step, 7.23368 hours remaining, 202.621094 MB of memory in use. ENERGY: 33000 646.4566 1847.7814 1896.9732 109.7926 -212740.6412 18039.1470 0.0000 0.0000 34590.1889 -155610.3015 299.4499 -190200.4903 -155524.9928 299.3318 -56.7161 -26.9895 562855.8380 -2.0550 -2.1004 PRESSURE: 34000 -85.3214 -6.29976 -146.577 -6.30065 19.8641 -74.3462 -146.575 -74.345 30.2644 GPRESSURE: 34000 -47.4319 -30.1629 -197.681 79.1401 23.7717 -105.868 -111.328 -110.558 99.3597 PRESSAVG: 34000 3.03723 12.6559 -39.9751 12.6559 2.00579 13.3677 -39.9752 13.3677 -17.4478 GPRESSAVG: 34000 3.02731 12.4633 -40.117 12.6128 2.04804 13.2627 -39.7023 13.6743 -17.4731 TIMING: 34000 CPU: 89.0219, 0.00259821/step Wall: 89.0219, 0.00259821/step, 7.19272 hours remaining, 202.621094 MB of memory in use. ENERGY: 34000 632.2601 1892.9189 1860.3716 116.4628 -212662.7069 18079.8319 0.0000 0.0000 34419.2125 -155661.6492 297.9698 -190080.8617 -155563.9780 298.7696 -11.7310 25.2332 560565.6138 -4.1349 -4.1326 PRESSURE: 35000 132.788 -27.2852 114.533 -27.2848 -238.322 -51.9128 114.532 -51.9114 -277.996 GPRESSURE: 35000 150.094 10.3508 118.376 -106.345 -191.089 14.4812 262.822 -86.1404 -239.646 PRESSAVG: 35000 -17.2023 -3.84116 -2.46229 -3.84118 15.2074 31.2589 -2.46228 31.2589 4.54914 GPRESSAVG: 35000 -17.2109 -3.55751 -2.66218 -4.24832 15.372 31.3607 -2.59278 30.928 4.46123 TIMING: 35000 CPU: 91.6212, 0.0025993/step Wall: 91.6212, 0.0025993/step, 7.19502 hours remaining, 202.621094 MB of memory in use. ENERGY: 35000 663.6436 1904.6918 1862.6439 111.9799 -213050.7537 18090.8944 0.0000 0.0000 34581.0483 -155835.8518 299.3708 -190416.9001 -155744.9955 298.9829 -127.8434 -93.5469 562032.9400 0.8514 0.8741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES The last position output (seq=35000) takes 0.008 seconds, 202.621 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 -64.635 41.3084 139.519 41.3079 -187.119 161.421 139.519 161.42 -95.9826 GPRESSURE: 36000 1.51313 20.2147 137.057 48.8717 -180.017 118.575 88.4158 204.852 -71.7231 PRESSAVG: 36000 -25.6683 -3.46123 13.9667 -3.4612 12.7265 10.8205 13.9667 10.8205 -3.04307 GPRESSAVG: 36000 -25.7171 -3.64536 13.6649 -3.1747 12.7754 10.3297 13.7254 11.1624 -2.89582 TIMING: 36000 CPU: 94.2316, 0.00261035/step Wall: 94.2316, 0.00261035/step, 7.22488 hours remaining, 202.625000 MB of memory in use. ENERGY: 36000 643.3531 1852.7551 1850.5427 103.7795 -212706.6912 17832.4115 0.0000 0.0000 34648.5095 -155775.3398 299.9548 -190423.8493 -155679.4845 298.7306 -115.9122 -83.4091 562106.0853 -5.3283 -5.2792 LDB: ============= START OF LOAD BALANCING ============== 98.3736 LDB: ============== END OF LOAD BALANCING =============== 98.3738 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.3751 LDB: ============= START OF LOAD BALANCING ============== 98.6349 LDB: Largest compute 5787 load 0.020205 is 16.8% of average load 0.120031 LDB: Average compute 0.001365 is 1.1% of average load 0.120031 LDB: TIME 98.6385 LOAD: AVG 0.120031 MAX 0.16933 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 203.395 MB LDB: TIME 98.6388 LOAD: AVG 0.120031 MAX 0.16933 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.418 MB LDB: TIME 98.6389 LOAD: AVG 0.120031 MAX 0.16933 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.418 MB LDB: ============== END OF LOAD BALANCING =============== 98.6407 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.645 PRESSURE: 37000 -4.19261 101.292 -84.0218 101.292 -76.7313 -92.2187 -84.0217 -92.2181 -158.827 GPRESSURE: 37000 21.5213 135.054 -68.3885 20.0808 -75.0847 -24.7717 -15.6352 -137.023 -83.8254 PRESSAVG: 37000 -40.9228 -6.46963 13.203 -6.46962 47.4998 -10.2883 13.203 -10.2884 -4.8916 GPRESSAVG: 37000 -40.6023 -6.59042 13.7322 -6.16622 47.4193 -9.9456 12.9458 -10.0526 -4.84436 TIMING: 37000 CPU: 96.8431, 0.00261151/step Wall: 96.8431, 0.00261151/step, 7.22737 hours remaining, 204.640625 MB of memory in use. ENERGY: 37000 648.9991 1927.6905 1857.0803 112.8619 -213297.5179 18294.1974 0.0000 0.0000 34371.5676 -156085.1212 297.5573 -190456.6888 -155984.8087 298.7183 -79.9171 -45.7963 561171.2390 0.5618 0.6575 PRESSURE: 38000 -18.2254 96.4247 -31.4618 96.4243 59.1602 -131.279 -31.4621 -131.278 45.3134 GPRESSURE: 38000 65.4614 61.0638 -126.082 27.8718 74.8805 -0.833945 -68.7677 -150.646 39.5929 PRESSAVG: 38000 15.1921 5.67044 1.68449 5.67045 -6.34934 0.693845 1.68451 0.693852 -1.86218 GPRESSAVG: 38000 14.9453 5.67992 1.56472 5.42023 -6.37996 0.879927 1.89102 0.423125 -1.70549 TIMING: 38000 CPU: 99.4456, 0.00260248/step Wall: 99.4456, 0.00260248/step, 7.20163 hours remaining, 204.718750 MB of memory in use. ENERGY: 38000 679.7224 1878.5792 1856.2375 110.3690 -212760.1977 18134.0701 0.0000 0.0000 34342.0827 -155759.1369 297.3020 -190101.2195 -155675.4390 298.9132 28.7494 59.9783 561909.1201 2.3269 2.2866 PRESSURE: 39000 355.327 301.899 131.417 301.899 101.127 86.2026 131.416 86.2024 3.97752 GPRESSURE: 39000 349.527 209.789 186.278 271.016 148.979 106.913 158.444 33.0763 53.8679 PRESSAVG: 39000 -20.7486 17.036 2.2422 17.036 10.9662 18.7405 2.24219 18.7405 30.0059 GPRESSAVG: 39000 -20.789 17.2763 2.37836 16.7817 10.8932 18.2345 2.20791 18.467 29.8572 TIMING: 39000 CPU: 102.045, 0.00259966/step Wall: 102.045, 0.00259966/step, 7.1931 hours remaining, 204.718750 MB of memory in use. ENERGY: 39000 653.2407 1868.2777 1847.9508 109.8390 -213357.2686 18536.6796 0.0000 0.0000 34681.7053 -155659.5754 300.2422 -190341.2808 -155561.6608 299.0530 153.4772 184.1246 560798.5465 6.7411 6.6538 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40000) takes 0.044 seconds, 204.719 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40000 34.6931 -6.09451 -106.075 -6.09412 -273.522 0.0779388 -106.075 0.0784255 8.50109 GPRESSURE: 40000 80.8759 43.4221 -95.2003 -8.06551 -253.458 7.22249 -125.705 -4.6942 48.2384 PRESSAVG: 40000 24.3569 20.6998 -10.6198 20.6998 20.2744 45.7568 -10.6198 45.7567 -41.4364 GPRESSAVG: 40000 24.1947 20.3303 -10.8041 21.3169 20.352 46.0156 -10.264 45.9187 -41.4347 TIMING: 40000 CPU: 104.699, 0.00265368/step Wall: 104.699, 0.00265368/step, 7.34184 hours remaining, 204.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 673.8139 1870.0501 1886.7269 102.2190 -213251.3870 18161.3221 0.0000 0.0000 34650.0402 -155907.2149 299.9681 -190557.2550 -155814.1398 299.4487 -76.7759 -41.4480 562041.4586 1.0649 1.0373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 108.845 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 108.845 LDB: =============== DONE WITH MIGRATION ================ 108.847 LDB: ============= START OF LOAD BALANCING ============== 109.107 LDB: Largest compute 5788 load 0.021834 is 18.2% of average load 0.120020 LDB: Average compute 0.001358 is 1.1% of average load 0.120020 LDB: TIME 109.111 LOAD: AVG 0.12002 MAX 0.170946 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 203.234 MB LDB: TIME 109.111 LOAD: AVG 0.12002 MAX 0.170946 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.234 MB LDB: TIME 109.111 LOAD: AVG 0.12002 MAX 0.170946 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 109.113 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 109.118 PRESSURE: 41000 -99.1186 154.363 -96.8064 154.363 158.824 23.3106 -96.8053 23.3112 208.331 GPRESSURE: 41000 -70.0188 100.263 -69.0613 182.573 172.066 49.2608 -157.112 46.6294 254.234 PRESSAVG: 41000 -6.86845 -16.1463 -25.925 -16.1462 -5.1236 -10.5949 -25.925 -10.5948 10.2045 GPRESSAVG: 41000 -6.5874 -16.3367 -25.9357 -16.2289 -5.33457 -10.8715 -26.0929 -10.3495 10.3843 TIMING: 41000 CPU: 107.314, 0.00261533/step Wall: 107.314, 0.00261533/step, 7.23503 hours remaining, 204.667969 MB of memory in use. ENERGY: 41000 597.1887 1831.9533 1866.7673 119.1441 -212891.3061 18291.2668 0.0000 0.0000 34522.9282 -155662.0577 298.8676 -190184.9859 -155575.4744 298.9650 89.3457 118.7607 563085.3246 -0.5958 -0.5126 PRESSURE: 42000 -35.7707 83.6407 -127.869 83.64 6.10788 46.8801 -127.869 46.8793 -252.727 GPRESSURE: 42000 37.5933 54.0552 -206.992 113.51 39.4585 139.036 -4.17585 88.7461 -264.15 PRESSAVG: 42000 32.6053 -16.5604 7.83983 -16.5603 -27.4996 14.7622 7.83981 14.7622 -21.0981 GPRESSAVG: 42000 32.4932 -16.2872 8.41375 -16.6559 -27.1833 14.8579 7.81435 14.2442 -21.3123 TIMING: 42000 CPU: 109.916, 0.00260134/step Wall: 109.916, 0.00260134/step, 7.19559 hours remaining, 204.867188 MB of memory in use. ENERGY: 42000 630.3694 1840.1942 1847.8097 109.1242 -212911.2939 18032.1831 0.0000 0.0000 34491.5869 -155960.0265 298.5963 -190451.6134 -155863.4872 299.1609 -94.1299 -62.3661 562777.4466 -5.3308 -5.3342 PRESSURE: 43000 -86.6478 -90.3273 -17.6396 -90.3281 -7.60469 -1.1256 -17.6396 -1.12562 -47.7988 GPRESSURE: 43000 -30.5088 -75.2928 -5.25927 -138.399 -3.81635 -44.1262 17.754 14.7752 0.0495068 PRESSAVG: 43000 -22.2884 -33.9137 25.8264 -33.9137 15.8966 -4.74121 25.8264 -4.74128 17.6513 GPRESSAVG: 43000 -22.1851 -33.8147 25.5882 -34.0286 15.8527 -5.14985 25.801 -4.40973 17.4776 TIMING: 43000 CPU: 112.518, 0.00260212/step Wall: 112.518, 0.00260212/step, 7.19703 hours remaining, 204.867188 MB of memory in use. ENERGY: 43000 636.0944 1845.1137 1860.5575 97.7351 -213050.3338 18158.6868 0.0000 0.0000 34708.9930 -155743.1533 300.4784 -190452.1463 -155641.0418 298.8370 -47.3504 -11.4252 562424.7002 3.7532 3.7151 PRESSURE: 44000 25.0964 54.8177 150.638 54.8186 -216.298 38.467 150.638 38.4662 -219.257 GPRESSURE: 44000 63.35 52.4856 52.6025 115.159 -149.428 19.376 186.21 49.1787 -224.131 PRESSAVG: 44000 18.3771 -43.893 -8.48444 -43.893 6.349 -15.6433 -8.48444 -15.6433 -20.9349 GPRESSAVG: 44000 18.3706 -44.1133 -8.32812 -43.6591 6.19302 -15.032 -8.5756 -15.8102 -20.7047 TIMING: 44000 CPU: 115.113, 0.00259553/step Wall: 115.113, 0.00259553/step, 7.17809 hours remaining, 204.867188 MB of memory in use. ENERGY: 44000 664.6013 1905.3727 1848.3052 125.7599 -212854.6961 17995.1778 0.0000 0.0000 34633.3935 -155682.0856 299.8239 -190315.4792 -155590.5496 299.9000 -136.8196 -103.4030 563303.5281 1.2637 1.2863 LDB: ============= START OF LOAD BALANCING ============== 119.255 LDB: ============== END OF LOAD BALANCING =============== 119.256 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 119.257 LDB: ============= START OF LOAD BALANCING ============== 119.518 LDB: Largest compute 5788 load 0.021424 is 17.9% of average load 0.119970 LDB: Average compute 0.001367 is 1.1% of average load 0.119970 LDB: TIME 119.521 LOAD: AVG 0.11997 MAX 0.167587 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 203.898 MB LDB: TIME 119.521 LOAD: AVG 0.11997 MAX 0.167587 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.898 MB LDB: TIME 119.522 LOAD: AVG 0.11997 MAX 0.167587 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 119.523 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 119.528 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES The last position output (seq=45000) takes 0.009 seconds, 203.398 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45000 -93.4626 49.0189 -139.377 49.0184 188.715 -2.39038 -139.376 -2.38967 64.1136 GPRESSURE: 45000 -52.389 -0.66199 -98.1506 13.2151 207.139 44.7987 -124.291 -3.42903 116.901 PRESSAVG: 45000 -65.8485 -5.21769 -28.8138 -5.21768 50.22 25.2836 -28.8138 25.2836 23.4573 GPRESSAVG: 45000 -65.7768 -4.91946 -28.8973 -5.62009 50.345 25.5438 -28.6172 25.2715 23.4198 TIMING: 45000 CPU: 117.739, 0.00262532/step Wall: 117.739, 0.00262532/step, 7.25973 hours remaining, 203.398438 MB of memory in use. ENERGY: 45000 612.7277 1906.8131 1877.0042 109.6371 -212894.6768 18303.1124 0.0000 0.0000 34521.2336 -155564.1488 298.8530 -190085.3823 -155471.8004 299.7741 53.1220 90.5504 562203.7797 2.6096 2.6627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 PRESSURE: 46000 189.878 53.746 -6.41088 53.7457 9.76436 166.634 -6.41106 166.633 -29.104 GPRESSURE: 46000 217.082 22.529 -67.2456 20.44 114.734 188.052 -10.5538 98.6653 -55.7485 PRESSAVG: 46000 -28.0023 -17.2602 9.20866 -17.2602 15.2584 13.3416 9.20864 13.3416 31.6149 GPRESSAVG: 46000 -28.0556 -17.6072 9.23356 -17.0859 15.3561 13.2004 9.37349 13.185 31.6612 TIMING: 46000 CPU: 120.338, 0.00259942/step Wall: 120.338, 0.00259942/step, 7.18738 hours remaining, 203.398438 MB of memory in use. ENERGY: 46000 649.4727 1820.6140 1878.9551 109.0864 -213046.4185 18316.8084 0.0000 0.0000 34547.8639 -155723.6180 299.0835 -190271.4819 -155630.7428 299.3785 56.8461 92.0224 561529.4042 6.2903 6.3205 PRESSURE: 47000 -236.811 54.0431 172.964 54.0434 -21.7465 -91.5109 172.964 -91.5099 64.6642 GPRESSURE: 47000 -182.682 20.3906 148.015 51.4992 -16.1153 -122.822 104.881 -64.3767 97.9454 PRESSAVG: 47000 -26.4507 4.81046 -8.0609 4.81049 5.11444 -9.66951 -8.06087 -9.66949 35.1497 GPRESSAVG: 47000 -26.2351 4.8624 -7.87082 5.05117 4.95694 -9.73769 -8.29122 -9.35416 34.7825 TIMING: 47000 CPU: 122.934, 0.00259641/step Wall: 122.934, 0.00259641/step, 7.17836 hours remaining, 203.398438 MB of memory in use. ENERGY: 47000 659.2354 1835.0869 1855.8862 99.1042 -213264.2147 18278.2365 0.0000 0.0000 34747.0914 -155789.5740 300.8082 -190536.6655 -155693.3247 299.1825 -64.6310 -33.6172 561690.0032 4.6045 4.5014 PRESSURE: 48000 -111.274 -91.7446 -36.5211 -91.7433 114.165 -24.1108 -36.5208 -24.1111 -11.3212 GPRESSURE: 48000 -80.6523 -143.264 -91.3275 -87.1368 159.514 45.9934 63.479 -62.7847 17.9324 PRESSAVG: 48000 -11.7283 19.0534 -36.3142 19.0534 39.8997 14.1926 -36.3142 14.1926 -32.1387 GPRESSAVG: 48000 -11.8916 19.0681 -36.3478 19.237 40.0447 14.2591 -36.4591 14.077 -31.9592 TIMING: 48000 CPU: 125.529, 0.00259419/step Wall: 125.529, 0.00259419/step, 7.1715 hours remaining, 203.398438 MB of memory in use. ENERGY: 48000 645.5265 1835.0012 1888.0980 102.7424 -213015.9732 18234.0308 0.0000 0.0000 34598.8191 -155711.7552 299.5246 -190310.5742 -155612.7708 299.5258 -2.8100 32.2647 562671.8015 -1.3224 -1.2687 LDB: ============= START OF LOAD BALANCING ============== 129.673 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 129.674 LDB: =============== DONE WITH MIGRATION ================ 129.675 LDB: ============= START OF LOAD BALANCING ============== 129.935 LDB: Largest compute 5787 load 0.022806 is 19.0% of average load 0.120055 LDB: Average compute 0.001366 is 1.1% of average load 0.120055 LDB: TIME 129.939 LOAD: AVG 0.120055 MAX 0.168186 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 204.172 MB LDB: TIME 129.939 LOAD: AVG 0.120055 MAX 0.168186 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.371 MB LDB: TIME 129.939 LOAD: AVG 0.120055 MAX 0.168186 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 129.941 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 129.945 PRESSURE: 49000 102.134 -0.0855171 -49.2859 -0.0857803 62.6469 143.949 -49.2856 143.949 -113.763 GPRESSURE: 49000 114.085 54.5574 38.6285 2.89847 68.0645 88.0926 -59.2063 159.076 -21.8557 PRESSAVG: 49000 -11.486 -2.7039 -13.4467 -2.7039 23.0682 11.732 -13.4467 11.7319 3.17342 GPRESSAVG: 49000 -11.3711 -2.61306 -13.3016 -2.69493 22.8329 10.9702 -13.3938 12.04 3.20486 TIMING: 49000 CPU: 128.143, 0.00261406/step Wall: 128.143, 0.00261406/step, 7.2257 hours remaining, 203.472656 MB of memory in use. ENERGY: 49000 677.9676 1903.4446 1848.5942 110.8698 -213052.5549 18197.2868 0.0000 0.0000 34626.1798 -155688.2122 299.7615 -190314.3920 -155592.4631 299.4288 17.0060 53.4314 559957.1404 4.9185 4.8889 PRESSURE: 50000 -291.228 63.4138 17.2892 63.4133 -332.209 -209.973 17.289 -209.974 287.878 GPRESSURE: 50000 -247.22 120.047 66.2173 7.42792 -335.519 -263.787 -83.7587 -84.3875 340.108 PRESSAVG: 50000 6.58856 8.37896 3.74276 8.37896 7.75059 -28.1454 3.74276 -28.1454 -10.0519 GPRESSAVG: 50000 6.36823 8.42797 3.94225 8.0552 8.0422 -27.8624 3.32842 -28.2416 -9.96985 TIMING: 50000 CPU: 130.738, 0.0025953/step Wall: 130.738, 0.0025953/step, 7.17311 hours remaining, 203.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 680.4892 1851.6573 1879.4992 118.9648 -212633.5134 18009.6003 0.0000 0.0000 34815.3160 -155277.9866 301.3989 -190093.3026 -155190.9464 300.0691 -111.8527 -80.8770 562902.8053 1.4291 1.4802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES The last position output (seq=50000) takes 0.010 seconds, 203.473 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51000 -218.3 -113.265 82.4911 -113.264 -67.6125 -70.594 82.4922 -70.5946 -457.21 GPRESSURE: 51000 -233.553 -158.962 27.5043 -184.917 9.17634 -79.6165 26.6631 10.7211 -409.148 PRESSAVG: 51000 41.8289 -44.8063 -3.38633 -44.8063 -17.8006 -31.0109 -3.38637 -31.0109 -21.6363 GPRESSAVG: 51000 41.9648 -44.7589 -3.38774 -45.0492 -17.967 -31.2019 -3.21102 -31.1619 -21.6885 TIMING: 51000 CPU: 133.358, 0.00261984/step Wall: 133.358, 0.00261984/step, 7.24022 hours remaining, 203.472656 MB of memory in use. ENERGY: 51000 651.5236 1908.3068 1875.9329 108.5358 -212015.8043 17762.5109 0.0000 0.0000 34663.5490 -155045.4453 300.0850 -189708.9943 -154950.6941 300.7782 -247.7073 -211.1751 563440.0121 0.7973 0.7698 PRESSURE: 52000 -190.52 36.8526 -18.9509 36.853 39.42 -0.350262 -18.9512 -0.35016 -13.823 GPRESSURE: 52000 -162.819 0.859696 -104.24 -51.4997 34.673 -61.7115 -17.3221 45.9888 59.1202 PRESSAVG: 52000 -9.86456 26.1052 13.2095 26.1052 10.6171 -11.7688 13.2095 -11.7687 2.3144 GPRESSAVG: 52000 -9.80157 26.1789 13.049 25.9513 10.3239 -11.4523 13.3157 -11.8773 2.37033 TIMING: 52000 CPU: 135.955, 0.00259679/step Wall: 135.955, 0.00259679/step, 7.1758 hours remaining, 203.472656 MB of memory in use. ENERGY: 52000 597.5030 1884.1166 1903.1866 121.4859 -212273.4488 17894.8511 0.0000 0.0000 34646.8056 -155225.5000 299.9401 -189872.3056 -155127.2365 301.1067 -54.9742 -23.0086 562815.1221 1.0223 0.9642 LDB: ============= START OF LOAD BALANCING ============== 140.098 LDB: ============== END OF LOAD BALANCING =============== 140.098 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 140.1 LDB: ============= START OF LOAD BALANCING ============== 140.362 LDB: Largest compute 5788 load 0.022058 is 18.4% of average load 0.120032 LDB: Average compute 0.001363 is 1.1% of average load 0.120032 LDB: TIME 140.366 LOAD: AVG 0.120032 MAX 0.170126 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 205.27 MB LDB: TIME 140.366 LOAD: AVG 0.120032 MAX 0.170126 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.469 MB LDB: TIME 140.366 LOAD: AVG 0.120032 MAX 0.170126 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 140.368 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 140.373 PRESSURE: 53000 97.2582 -142.437 225.144 -142.437 -54.3004 103.649 225.144 103.65 -86.5047 GPRESSURE: 53000 128.655 -139.536 190.324 -137.086 13.0364 75.3031 277.311 115.237 -91.6774 PRESSAVG: 53000 -16.6 -1.25442 3.67905 -1.25439 -9.10927 -10.33 3.67906 -10.33 39.1625 GPRESSAVG: 53000 -16.6017 -1.34864 3.84775 -1.03786 -8.70055 -10.6179 3.6365 -10.0173 38.922 TIMING: 53000 CPU: 138.578, 0.00262379/step Wall: 138.578, 0.00262379/step, 7.24969 hours remaining, 206.050781 MB of memory in use. ENERGY: 53000 636.0483 1869.2723 1888.1875 115.9753 -212842.3359 18218.4630 0.0000 0.0000 34411.9644 -155702.4251 297.9070 -190114.3895 -155606.6765 299.9343 -14.5157 16.6714 562758.6426 4.4844 4.5399 PRESSURE: 54000 -31.0073 -96.4352 -34.2487 -96.4335 205.498 -18.5503 -34.2487 -18.5493 50.1463 GPRESSURE: 54000 3.9777 -50.8106 -3.93838 -124.401 260.01 -13.164 -66.5238 -50.4234 58.9891 PRESSAVG: 54000 -10.0987 5.01766 12.594 5.01769 2.3465 -13.362 12.5941 -13.3619 10.9954 GPRESSAVG: 54000 -10.1098 5.05183 12.7691 5.05631 2.17522 -12.929 12.347 -13.863 11.2519 TIMING: 54000 CPU: 141.184, 0.00260572/step Wall: 141.184, 0.00260572/step, 7.19902 hours remaining, 206.250000 MB of memory in use. ENERGY: 54000 658.8598 1911.2842 1874.4882 109.0163 -213570.4471 18400.3424 0.0000 0.0000 34641.0798 -155975.3765 299.8905 -190616.4563 -155886.5437 298.7039 74.8790 107.6588 560294.1087 1.0811 1.1058 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES PRESSURE: 55000 -101.104 -33.5541 -237.78 -33.5529 32.9882 -107.365 -237.779 -107.366 -223.232 GPRESSURE: 55000 -97.0112 -8.52028 -256.192 -49.7125 31.355 -125.099 -233.79 -163.962 -133.682 PRESSAVG: 55000 -44.0512 -32.1921 12.9538 -32.1921 28.8538 -8.78182 12.9538 -8.78178 28.0427 GPRESSAVG: 55000 -44.1312 -32.2298 12.9511 -32.6167 29.1586 -9.1138 12.7543 -8.93744 27.8519 TIMING: 55000 CPU: 143.978, 0.00279353/step Wall: 143.978, 0.00279353/step, 7.71714 hours remaining, 206.250000 MB of memory in use. ENERGY: 55000 640.6405 1886.2950 1893.8996 108.3325 -212741.6628 17987.8461 0.0000 0.0000 34500.6348 -155724.0143 298.6746 -190224.6490 -155631.3668 299.5217 -97.1158 -66.4459 561899.0260 4.2818 4.2931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56000 -106.042 60.9083 -7.74598 60.9087 -32.3823 -15.7318 -7.74604 -15.7304 83.5551 GPRESSURE: 56000 -87.7284 93.015 -16.951 33.2978 31.2679 -19.8684 -40.9569 14.8002 95.8711 PRESSAVG: 56000 -45.3745 -39.0292 -31.5063 -39.0292 64.8286 2.55554 -31.5063 2.55554 -40.9412 GPRESSAVG: 56000 -45.3811 -38.9044 -31.9067 -38.6762 64.6828 2.65935 -31.302 2.75242 -40.8269 TIMING: 56000 CPU: 146.609, 0.00263158/step Wall: 146.609, 0.00263158/step, 7.269 hours remaining, 206.250000 MB of memory in use. ENERGY: 56000 641.7810 1928.3188 1892.5954 114.9714 -212887.1346 18209.6616 0.0000 0.0000 34439.7048 -155660.1018 298.1472 -190099.8065 -155564.2180 299.4101 -18.2897 13.1369 562510.8646 -7.1624 -7.1751 LDB: ============= START OF LOAD BALANCING ============== 150.754 LDB: ============== END OF LOAD BALANCING =============== 150.754 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.756 LDB: ============= START OF LOAD BALANCING ============== 151.018 LDB: Largest compute 5788 load 0.021858 is 18.2% of average load 0.120039 LDB: Average compute 0.001358 is 1.1% of average load 0.120039 LDB: TIME 151.021 LOAD: AVG 0.120039 MAX 0.172687 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 204.57 MB LDB: TIME 151.022 LOAD: AVG 0.120039 MAX 0.172687 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.57 MB LDB: TIME 151.022 LOAD: AVG 0.120039 MAX 0.172687 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 151.024 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 151.028 PRESSURE: 57000 -123.546 -98.5226 81.6623 -98.5223 64.8294 34.8431 81.6614 34.8421 -89.3101 GPRESSURE: 57000 -118.104 -155.833 99.716 -34.5345 129.86 68.3627 55.5523 107.297 -66.9983 PRESSAVG: 57000 -9.74435 -16.0017 -35.5286 -16.0017 42.5546 5.28565 -35.5286 5.28568 -24.7593 GPRESSAVG: 57000 -9.28372 -15.7392 -35.1146 -16.0984 42.6245 4.82979 -35.5456 5.20014 -25.2166 TIMING: 57000 CPU: 149.229, 0.00261974/step Wall: 149.229, 0.00261974/step, 7.23557 hours remaining, 204.246094 MB of memory in use. ENERGY: 57000 638.1076 1895.4183 1887.2811 92.8011 -212479.9868 18081.5607 0.0000 0.0000 34409.5253 -155475.2927 297.8859 -189884.8180 -155380.2638 299.6351 -49.3424 -18.4142 563484.0956 2.6836 2.7081 PRESSURE: 58000 216.155 -5.03047 10.4508 -5.02953 33.0183 117.561 10.4502 117.561 52.3379 GPRESSURE: 58000 241.124 -54.5998 5.69704 15.3616 65.1058 107.637 32.9614 130.769 81.1154 PRESSAVG: 58000 -15.9702 -16.6716 -16.335 -16.6716 2.7019 18.613 -16.335 18.6129 20.4876 GPRESSAVG: 58000 -16.3424 -16.6525 -16.4484 -16.8184 3.08226 18.9649 -16.1096 18.4306 20.4975 TIMING: 58000 CPU: 151.829, 0.00259969/step Wall: 151.829, 0.00259969/step, 7.17946 hours remaining, 204.246094 MB of memory in use. ENERGY: 58000 599.3238 1871.4017 1883.1290 121.8569 -212913.5953 18174.7160 0.0000 0.0000 34563.1257 -155700.0422 299.2156 -190263.1678 -155604.7628 299.5116 100.5039 129.1150 560764.3330 2.4065 2.4125 PRESSURE: 59000 -42.5603 -88.5874 185.199 -88.588 -337.316 -44.4698 185.198 -44.4685 -175.683 GPRESSURE: 59000 18.3508 -15.6021 163.944 -120.901 -344.134 -65.8118 199.953 -72.7063 -118.578 PRESSAVG: 59000 -3.13257 -21.6388 12.7589 -21.6388 -1.58105 9.77001 12.7589 9.77003 -2.65664 GPRESSAVG: 59000 -3.03233 -21.627 12.7248 -21.6849 -1.7887 9.54818 12.7422 9.97329 -2.35883 TIMING: 59000 CPU: 154.431, 0.00260198/step Wall: 154.431, 0.00260198/step, 7.18509 hours remaining, 204.246094 MB of memory in use. ENERGY: 59000 601.6935 1881.0258 1846.8339 101.2782 -212750.3724 17912.7696 0.0000 0.0000 34327.2779 -156079.4935 297.1739 -190406.7715 -155982.9505 298.7821 -185.1866 -148.1202 562754.9767 -2.4568 -2.3933 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60000 112.586 12.4379 104.214 12.4393 300.37 -89.6299 104.215 -89.6289 19.7559 GPRESSURE: 60000 111.127 -42.6503 105.788 -13.0238 344.615 2.98708 194.457 -59.716 76.3024 PRESSAVG: 60000 3.87742 -5.22888 30.3354 -5.22886 -14.1039 4.99928 30.3354 4.99931 19.3716 GPRESSAVG: 60000 3.71974 -5.4027 30.3221 -5.1582 -14.0723 4.87173 30.1784 5.2916 19.4262 TIMING: 60000 CPU: 157.519, 0.00308852/step Wall: 157.519, 0.00308852/step, 8.52774 hours remaining, 204.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 612.6930 1914.7423 1891.6159 106.0862 -212930.6914 18198.7138 0.0000 0.0000 34405.5478 -155801.2925 297.8515 -190206.8403 -155705.9269 298.7218 144.2374 177.3481 561309.0858 3.0484 3.0245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 LDB: ============= START OF LOAD BALANCING ============== 161.68 LDB: ============== END OF LOAD BALANCING =============== 161.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 161.682 LDB: ============= START OF LOAD BALANCING ============== 161.942 LDB: Largest compute 5787 load 0.021104 is 17.6% of average load 0.120038 LDB: Average compute 0.001359 is 1.1% of average load 0.120038 LDB: TIME 161.946 LOAD: AVG 0.120038 MAX 0.170495 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 205.473 MB LDB: TIME 161.946 LOAD: AVG 0.120038 MAX 0.170495 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.477 MB LDB: TIME 161.946 LOAD: AVG 0.120038 MAX 0.170495 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 161.948 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 161.953 PRESSURE: 61000 17.5367 66.3454 -257.465 66.3442 52.9942 170.076 -257.465 170.075 -103.926 GPRESSURE: 61000 25.9033 106.421 -217.311 48.6883 77.1175 140.512 -272.486 178.89 -41.1286 PRESSAVG: 61000 -29.5104 -2.72851 -24.9734 -2.72855 0.148939 27.0585 -24.9734 27.0585 24.3468 GPRESSAVG: 61000 -29.1938 -2.30895 -24.7029 -2.86119 0.0896112 26.9385 -24.6 26.9561 24.2736 TIMING: 61000 CPU: 160.145, 0.00262545/step Wall: 160.145, 0.00262545/step, 7.24842 hours remaining, 205.796875 MB of memory in use. ENERGY: 61000 606.2251 1826.8927 1867.2937 108.5961 -212783.0823 18173.8219 0.0000 0.0000 34598.6979 -155601.5547 299.5236 -190200.2527 -155504.1532 299.1302 -11.1317 20.6308 562771.8347 -1.6716 -1.6102 PRESSURE: 62000 74.807 51.2265 -39.84 51.2257 -131.901 9.71767 -39.8412 9.71522 9.53568 GPRESSURE: 62000 80.1878 6.07937 89.7887 110.046 -48.0595 -25.5706 -73.5794 62.6946 19.621 PRESSAVG: 62000 -42.4667 -10.5581 -8.38315 -10.5581 34.9772 35.6618 -8.38314 35.6618 20.3406 GPRESSAVG: 62000 -42.6443 -10.6347 -8.66225 -10.4908 34.6827 35.7398 -8.21969 35.7123 20.5364 TIMING: 62000 CPU: 162.743, 0.00259855/step Wall: 162.743, 0.00259855/step, 7.17344 hours remaining, 206.000000 MB of memory in use. ENERGY: 62000 645.4631 1920.2724 1850.4054 113.2296 -212736.9590 18213.5873 0.0000 0.0000 34382.7453 -155611.2559 297.6541 -189994.0012 -155526.7013 298.9505 -15.8526 17.2498 562148.9109 4.2837 4.1916 PRESSURE: 63000 -112.555 85.4064 58.9931 85.4073 164.336 -49.7921 58.994 -49.7925 23.2723 GPRESSURE: 63000 -40.9532 -10.9891 -1.54259 116.61 194.328 -59.7023 142.239 -25.6175 19.4023 PRESSAVG: 63000 -11.5091 3.36587 11.4871 3.36593 -10.2631 -19.865 11.4871 -19.865 3.49438 GPRESSAVG: 63000 -11.6603 3.22248 11.6475 3.57846 -10.312 -19.6278 11.5622 -19.9843 3.43022 TIMING: 63000 CPU: 165.343, 0.0025999/step Wall: 165.343, 0.0025999/step, 7.17645 hours remaining, 206.000000 MB of memory in use. ENERGY: 63000 661.6680 1878.6116 1868.0960 100.4978 -213082.4990 18285.4059 0.0000 0.0000 34825.3340 -155462.8858 301.4856 -190288.2199 -155370.2022 299.5540 25.0178 57.5924 562011.0442 -6.0926 -6.1807 PRESSURE: 64000 209.531 178.577 -177.545 178.577 171.721 -38.3267 -177.545 -38.3263 347.69 GPRESSURE: 64000 236.048 67.0587 -138.556 178.591 213.585 -15.9881 -241.443 -41.5536 376.68 PRESSAVG: 64000 28.5066 5.13979 4.20845 5.13973 -20.0027 -6.5653 4.20848 -6.56529 -2.44207 GPRESSAVG: 64000 28.4836 5.23995 4.39486 5.01656 -19.7946 -6.6456 3.89633 -6.56547 -2.54582 TIMING: 64000 CPU: 167.944, 0.0026012/step Wall: 167.944, 0.0026012/step, 7.17932 hours remaining, 206.000000 MB of memory in use. ENERGY: 64000 607.7331 1829.5012 1862.9136 104.7548 -212919.7454 18383.8118 0.0000 0.0000 34499.2353 -155631.7956 298.6625 -190131.0309 -155533.8337 299.6394 242.9805 275.4377 561358.0979 2.0206 2.0477 LDB: ============= START OF LOAD BALANCING ============== 172.086 LDB: ============== END OF LOAD BALANCING =============== 172.087 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 172.088 LDB: ============= START OF LOAD BALANCING ============== 172.349 LDB: Largest compute 5787 load 0.021455 is 17.9% of average load 0.120116 LDB: Average compute 0.001362 is 1.1% of average load 0.120116 LDB: TIME 172.352 LOAD: AVG 0.120116 MAX 0.171715 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.18 MB LDB: TIME 172.353 LOAD: AVG 0.120116 MAX 0.171715 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.379 MB LDB: TIME 172.353 LOAD: AVG 0.120116 MAX 0.171715 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 172.355 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 172.359 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES PRESSURE: 65000 -14.17 -66.8941 -73.9485 -66.8935 -63.8363 78.7787 -73.9506 78.779 -25.8703 GPRESSURE: 65000 9.15481 -81.0645 -119.458 -135.451 -6.57442 81.7555 -8.47663 49.0299 -2.16013 PRESSAVG: 65000 14.7684 -21.8808 19.2236 -21.8808 -2.99045 12.8368 19.2236 12.8369 7.51333 GPRESSAVG: 65000 14.7883 -21.7175 19.3926 -21.991 -3.06172 12.5765 19.1159 13.1449 7.42896 TIMING: 65000 CPU: 170.577, 0.00263274/step Wall: 170.577, 0.00263274/step, 7.26563 hours remaining, 204.570312 MB of memory in use. ENERGY: 65000 651.2362 1889.8457 1874.6572 115.1369 -213038.2950 18344.0570 0.0000 0.0000 34675.3157 -155488.0462 300.1869 -190163.3619 -155398.3842 299.1546 -34.6256 0.1401 561653.6044 6.4304 6.3852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66000 176.004 102.503 -151.969 102.504 62.0332 -140.885 -151.969 -140.885 -110.455 GPRESSURE: 66000 194.085 118.033 -99.0706 62.3752 102.299 -24.6187 -162.334 -154.788 -59.9272 PRESSAVG: 66000 -1.23808 -21.03 20.9325 -21.0301 6.05296 -8.72007 20.9325 -8.7201 -7.82689 GPRESSAVG: 66000 -1.15543 -20.8583 20.4179 -21.0943 5.8414 -8.19183 21.2595 -9.17419 -7.44238 TIMING: 66000 CPU: 173.187, 0.00261012/step Wall: 173.187, 0.00261012/step, 7.20249 hours remaining, 204.570312 MB of memory in use. ENERGY: 66000 612.2418 1916.1942 1886.9304 109.0852 -212870.2119 18236.0713 0.0000 0.0000 34753.0478 -155356.6412 300.8598 -190109.6890 -155260.4243 300.3189 42.5271 78.8189 561939.9579 -1.0040 -0.9188 PRESSURE: 67000 -227.506 80.8465 264.753 80.8456 18.4663 -53.4455 264.753 -53.4448 -139.945 GPRESSURE: 67000 -147.73 99.2035 226.328 67.3391 32.2284 -81.76 273.181 39.0396 -129.914 PRESSAVG: 67000 37.7458 27.1608 44.9203 27.1609 -32.034 12.9515 44.9203 12.9515 -6.83649 GPRESSAVG: 67000 37.8434 26.8652 45.2763 27.5319 -32.2693 12.475 45.1313 13.0665 -6.69579 TIMING: 67000 CPU: 175.789, 0.00260199/step Wall: 175.789, 0.00260199/step, 7.17934 hours remaining, 204.570312 MB of memory in use. ENERGY: 67000 649.3276 1911.3179 1918.8948 113.3114 -212800.5964 18048.1021 0.0000 0.0000 34658.8320 -155500.8106 300.0442 -190159.6426 -155406.1765 299.9547 -116.3281 -81.8054 561214.9062 -0.3749 -0.3739 PRESSURE: 68000 130.222 168.754 139.837 168.753 -15.2421 -111.136 139.838 -111.136 108.686 GPRESSURE: 68000 163.538 205.944 103.857 156.152 -4.5769 -94.3796 102.321 -178.949 164.434 PRESSAVG: 68000 13.8784 -8.15643 39.2034 -8.15643 -24.4483 -26.0508 39.2034 -26.0507 24.5842 GPRESSAVG: 68000 13.7722 -8.28224 38.7628 -8.39809 -24.2635 -25.6468 39.3794 -25.8601 24.5411 TIMING: 68000 CPU: 178.403, 0.00261353/step Wall: 178.403, 0.00261353/step, 7.21044 hours remaining, 204.570312 MB of memory in use. ENERGY: 68000 631.3580 1896.9098 1871.2022 106.3993 -212639.3845 17911.9666 0.0000 0.0000 34923.0429 -155298.5057 302.3315 -190221.5486 -155198.3751 300.7480 74.5553 107.7984 559630.3181 4.6715 4.6833 LDB: ============= START OF LOAD BALANCING ============== 182.548 LDB: ============== END OF LOAD BALANCING =============== 182.548 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 182.55 LDB: ============= START OF LOAD BALANCING ============== 182.81 LDB: Largest compute 5787 load 0.022191 is 18.5% of average load 0.120070 LDB: Average compute 0.001364 is 1.1% of average load 0.120070 LDB: TIME 182.814 LOAD: AVG 0.12007 MAX 0.171894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 203.934 MB LDB: TIME 182.814 LOAD: AVG 0.12007 MAX 0.171894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.934 MB LDB: TIME 182.814 LOAD: AVG 0.12007 MAX 0.171894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 182.816 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 182.821 PRESSURE: 69000 148.787 28.6999 92.3984 28.7007 -72.4566 4.12943 92.3978 4.13012 63.6291 GPRESSURE: 69000 199.54 60.9964 83.9127 42.4178 -39.2432 -25.7529 94.9033 -6.05564 88.851 PRESSAVG: 69000 27.1263 -19.4921 -29.5122 -19.4922 2.18366 -20.4619 -29.5122 -20.4619 -24.6615 GPRESSAVG: 69000 27.3489 -19.6717 -29.1662 -18.9024 2.08 -20.7571 -29.6479 -20.6292 -24.9088 TIMING: 69000 CPU: 181.02, 0.00261722/step Wall: 181.02, 0.00261722/step, 7.21989 hours remaining, 204.707031 MB of memory in use. ENERGY: 69000 609.3167 1834.9192 1861.9234 110.2486 -212767.9768 18085.5911 0.0000 0.0000 34644.8177 -155621.1600 299.9228 -190265.9777 -155520.9562 300.1227 46.6532 83.0493 562253.6591 1.5495 1.5067 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70000 -6.47967 -110.256 -152.921 -110.257 47.1479 52.0274 -152.921 52.0276 119.669 GPRESSURE: 70000 -3.33712 -168.726 -100.97 -1.00132 128.3 -16.2661 -282.063 54.4486 133.888 PRESSAVG: 70000 -18.1712 -16.3504 -13.7464 -16.3504 -5.71812 17.2703 -13.7464 17.2702 9.29499 GPRESSAVG: 70000 -18.2456 -15.8664 -13.6396 -17.0396 -5.51693 17.5767 -13.8181 16.9175 9.30681 TIMING: 70000 CPU: 183.746, 0.00272656/step Wall: 183.746, 0.00272656/step, 7.52076 hours remaining, 205.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 613.7618 1888.1408 1854.3899 105.9517 -212888.8916 18198.6663 0.0000 0.0000 34484.5962 -155743.3848 298.5358 -190227.9810 -155649.8111 299.1200 53.4457 86.2836 563318.8382 -4.8648 -4.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 PRESSURE: 71000 119.236 -155.684 -177.854 -155.683 -99.9442 147.246 -177.855 147.246 122.063 GPRESSURE: 71000 97.53 -167.013 -189.506 -216.903 -7.74651 114.169 -165.542 190.228 158.329 PRESSAVG: 71000 -15.7221 -9.22309 -24.3062 -9.22307 -1.76917 -17.7025 -24.3062 -17.7025 30.2506 GPRESSAVG: 71000 -15.8301 -8.99353 -24.3447 -9.0311 -1.68664 -17.7423 -24.2422 -17.1986 30.398 TIMING: 71000 CPU: 186.353, 0.00260624/step Wall: 186.353, 0.00260624/step, 7.18816 hours remaining, 205.035156 MB of memory in use. ENERGY: 71000 606.2542 1874.5124 1868.1280 117.0490 -213144.6688 18382.2092 0.0000 0.0000 34422.1999 -155874.3161 297.9956 -190296.5160 -155775.4170 298.7741 47.1180 82.7041 562853.6238 4.2531 4.2937 PRESSURE: 72000 -98.0943 -107.171 -56.8647 -107.17 -302.01 -102.782 -56.8647 -102.781 62.4955 GPRESSURE: 72000 -130.864 -169.562 -42.1577 -148.497 -240.93 -37.2902 -3.51343 -129.772 134.233 PRESSAVG: 72000 -14.9745 -14.144 -11.5566 -14.144 -5.39663 22.0296 -11.5567 22.0295 23.6279 GPRESSAVG: 72000 -14.8721 -14.5888 -11.741 -14.2118 -5.94079 21.9136 -11.2449 21.7664 23.8058 TIMING: 72000 CPU: 188.951, 0.00259812/step Wall: 188.951, 0.00259812/step, 7.16504 hours remaining, 205.035156 MB of memory in use. ENERGY: 72000 675.7610 1877.9547 1891.1523 103.9108 -213071.9748 18251.7092 0.0000 0.0000 34575.3075 -155696.1793 299.3211 -190271.4869 -155599.0493 299.5500 -112.5362 -79.1869 564268.7848 1.0856 0.9976 LDB: ============= START OF LOAD BALANCING ============== 193.096 LDB: ============== END OF LOAD BALANCING =============== 193.096 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 193.097 LDB: ============= START OF LOAD BALANCING ============== 193.359 LDB: Largest compute 5788 load 0.022572 is 18.8% of average load 0.119985 LDB: Average compute 0.001369 is 1.1% of average load 0.119985 LDB: TIME 193.363 LOAD: AVG 0.119985 MAX 0.168484 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.184 MB LDB: TIME 193.363 LOAD: AVG 0.119985 MAX 0.168484 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.262 MB LDB: TIME 193.363 LOAD: AVG 0.119985 MAX 0.168484 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 193.365 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 193.369 PRESSURE: 73000 -61.7349 -74.8181 -138.526 -74.8174 15.1343 -83.555 -138.525 -83.5565 -90.5105 GPRESSURE: 73000 -23.3644 -48.8254 -186.465 -81.2054 60.9111 -58.8422 -90.1388 -15.6416 -72.2754 PRESSAVG: 73000 22.18 -26.4845 0.710858 -26.4846 9.49773 6.93567 0.710871 6.9357 -42.3616 GPRESSAVG: 73000 22.1046 -26.4743 0.25797 -26.3894 9.50968 6.92129 0.443316 7.30008 -42.2598 TIMING: 73000 CPU: 191.57, 0.00261926/step Wall: 191.57, 0.00261926/step, 7.22261 hours remaining, 204.003906 MB of memory in use. ENERGY: 73000 644.3251 1899.0043 1903.4484 104.5799 -213425.1000 18300.1304 0.0000 0.0000 34673.5225 -155900.0895 300.1713 -190573.6119 -155809.0031 298.1728 -45.7037 -11.5762 562712.6216 -3.5613 -3.5485 PRESSURE: 74000 -239.908 21.5238 12.005 21.5234 -135.68 44.0169 12.005 44.0174 60.9896 GPRESSURE: 74000 -186.977 65.5121 55.8764 -45.3864 -95.8787 52.8935 -27.0932 -24.7669 71.4243 PRESSAVG: 74000 17.6551 13.0618 -4.98584 13.0618 5.08572 0.246282 -4.98586 0.246311 -16.0518 GPRESSAVG: 74000 17.9719 12.9219 -4.38566 12.9542 5.10768 0.718197 -4.75949 0.369394 -16.4933 TIMING: 74000 CPU: 194.168, 0.00259797/step Wall: 194.168, 0.00259797/step, 7.16319 hours remaining, 204.003906 MB of memory in use. ENERGY: 74000 638.7751 1917.4911 1891.0169 112.5820 -212445.9821 17822.0795 0.0000 0.0000 34562.3451 -155501.6925 299.2089 -190064.0376 -155411.9479 299.0379 -104.8660 -70.4770 563054.0501 2.2297 2.1954 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75000 -180.213 85.7292 -160.872 85.7297 197.986 53.1964 -160.874 53.1951 229.762 GPRESSURE: 75000 -90.8989 41.6871 -99.6197 148.286 184.506 157.985 -230.172 -10.1042 253.533 PRESSAVG: 75000 -54.1853 26.2465 -11.9216 26.2465 48.5921 -2.18156 -11.9216 -2.18158 17.9304 GPRESSAVG: 75000 -54.1215 26.4279 -12.4279 26.5107 48.7492 -2.40702 -11.8974 -2.50883 17.9697 TIMING: 75000 CPU: 196.787, 0.00261858/step Wall: 196.787, 0.00261858/step, 7.21929 hours remaining, 204.003906 MB of memory in use. ENERGY: 75000 634.9695 1891.9881 1858.9559 103.1582 -212797.6277 18268.9792 0.0000 0.0000 34284.8709 -155754.7059 296.8068 -190039.5769 -155664.4373 299.0915 82.5116 115.7133 561862.8189 4.1124 4.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 PRESSURE: 76000 -25.6145 -43.2044 -180.797 -43.2071 -148.727 -20.7829 -180.796 -20.7832 -206.302 GPRESSURE: 76000 25.9313 -163.446 -188.414 -72.6085 -120.205 -35.4195 -205.062 -30.9267 -165.742 PRESSAVG: 76000 -22.5725 9.87781 44.8342 9.87783 -4.86248 0.0171151 44.8342 0.0171414 27.9805 GPRESSAVG: 76000 -22.6632 9.62151 44.8233 10.1391 -4.86142 0.253209 44.688 0.254073 28.2288 TIMING: 76000 CPU: 199.395, 0.00260827/step Wall: 199.395, 0.00260827/step, 7.19014 hours remaining, 204.003906 MB of memory in use. ENERGY: 76000 681.1574 1898.3486 1879.8928 107.1175 -212847.4301 18057.8080 0.0000 0.0000 34438.7569 -155784.3488 298.1390 -190223.1057 -155686.6326 298.3229 -126.8810 -86.6720 562097.8084 0.1818 0.2347 LDB: ============= START OF LOAD BALANCING ============== 203.541 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 203.541 LDB: =============== DONE WITH MIGRATION ================ 203.543 LDB: ============= START OF LOAD BALANCING ============== 203.804 LDB: Largest compute 5788 load 0.022222 is 18.5% of average load 0.120031 LDB: Average compute 0.001369 is 1.1% of average load 0.120031 LDB: TIME 203.808 LOAD: AVG 0.120031 MAX 0.168643 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 204.773 MB LDB: TIME 203.808 LOAD: AVG 0.120031 MAX 0.168643 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.773 MB LDB: TIME 203.808 LOAD: AVG 0.120031 MAX 0.168643 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 203.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 203.814 PRESSURE: 77000 148.715 67.7765 -51.0754 67.7777 104.204 -1.71837 -51.0756 -1.71871 -77.3102 GPRESSURE: 77000 126.222 -37.6941 -112.352 161.193 172.786 -41.907 2.93698 -63.9757 -34.1423 PRESSAVG: 77000 -7.49175 17.7005 -9.86902 17.7005 9.46438 18.0224 -9.86904 18.0224 -14.3282 GPRESSAVG: 77000 -7.3479 17.8779 -9.69319 17.4413 9.24149 18.0167 -9.70827 18.1216 -14.2445 TIMING: 77000 CPU: 202.019, 0.00262389/step Wall: 202.019, 0.00262389/step, 7.23246 hours remaining, 204.773438 MB of memory in use. ENERGY: 77000 635.4958 1866.9436 1870.5447 113.0824 -212949.8270 18271.6488 0.0000 0.0000 34336.5426 -155855.5692 297.2541 -190192.1118 -155758.6916 298.7959 58.5364 88.2888 561265.6980 -4.1185 -4.1170 PRESSURE: 78000 -202.823 -173.89 69.6546 -173.892 -20.1763 6.78016 69.6546 6.77833 114.986 GPRESSURE: 78000 -96.8875 -134.113 -18.3193 -77.9899 -28.5615 4.11167 35.6169 -5.12156 105.337 PRESSAVG: 78000 3.90828 -7.96386 0.145558 -7.96385 11.8992 -14.3801 0.145589 -14.3801 -26.3898 GPRESSAVG: 78000 3.90035 -7.83611 0.050557 -7.56059 12.3091 -14.2152 0.464553 -14.4417 -26.5256 TIMING: 78000 CPU: 204.629, 0.00260988/step Wall: 204.629, 0.00260988/step, 7.19311 hours remaining, 204.976562 MB of memory in use. ENERGY: 78000 628.6315 1848.2802 1868.7716 112.9048 -212598.3021 17974.3986 0.0000 0.0000 34318.7577 -155846.5576 297.1001 -190165.3153 -155749.6421 298.4193 -36.0043 -6.7040 563948.4703 -3.5275 -3.4387 PRESSURE: 79000 26.4178 -20.0814 139.606 -20.0812 -36.3129 146.732 139.606 146.732 47.9444 GPRESSURE: 79000 40.3859 17.0092 205.308 -96.8384 0.974105 172.515 129.193 94.7637 102 PRESSAVG: 79000 19.3826 7.94071 33.7652 7.94071 5.91927 -24.2971 33.7652 -24.2971 -2.90937 GPRESSAVG: 79000 19.4871 7.61491 33.7181 7.47531 5.80609 -24.3267 33.4537 -23.9698 -2.94981 TIMING: 79000 CPU: 207.228, 0.00259912/step Wall: 207.228, 0.00259912/step, 7.16274 hours remaining, 204.976562 MB of memory in use. ENERGY: 79000 628.1444 1852.2953 1860.4197 109.6419 -212664.3457 18199.4013 0.0000 0.0000 34542.4058 -155472.0373 299.0363 -190014.4431 -155375.2524 299.0623 12.6831 47.7866 561695.7387 7.4642 7.4478 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80000 -66.0371 -174.027 113.559 -174.026 188.056 61.9062 113.56 61.9069 214.626 GPRESSURE: 80000 -34.1884 -247.613 218.759 -85.4053 227.829 66.7332 113.489 36.9815 235.679 PRESSAVG: 80000 16.4127 22.1551 13.8776 22.1551 5.72265 -13.8564 13.8776 -13.8564 -1.92568 GPRESSAVG: 80000 16.3836 21.8925 14.5061 22.5434 5.93433 -14.2337 13.3882 -13.6866 -2.19658 TIMING: 80000 CPU: 209.851, 0.00262321/step Wall: 209.851, 0.00262321/step, 7.22839 hours remaining, 205.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 598.9296 1822.9589 1850.9952 103.7410 -213022.2648 18231.2494 0.0000 0.0000 34609.0529 -155805.3378 299.6132 -190414.3907 -155710.1257 299.6714 112.2150 143.1064 560526.3803 6.7365 6.7071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 214 LDB: ============== END OF LOAD BALANCING =============== 214 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 214.002 LDB: ============= START OF LOAD BALANCING ============== 214.262 LDB: Largest compute 5788 load 0.022358 is 18.6% of average load 0.119986 LDB: Average compute 0.001364 is 1.1% of average load 0.119986 LDB: TIME 214.266 LOAD: AVG 0.119986 MAX 0.171725 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 205.543 MB LDB: TIME 214.266 LOAD: AVG 0.119986 MAX 0.171725 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.543 MB LDB: TIME 214.266 LOAD: AVG 0.119986 MAX 0.171725 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.543 MB LDB: ============== END OF LOAD BALANCING =============== 214.268 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 214.272 PRESSURE: 81000 220.935 -22.5036 -122.464 -22.5039 288.625 58.7681 -122.464 58.7686 -166.166 GPRESSURE: 81000 278.627 17.2613 -71.959 -91.8978 294.676 -29.7728 -100.79 184.682 -133.446 PRESSAVG: 81000 42.0959 -19.3922 -5.24963 -19.3922 -38.8796 -2.99354 -5.24963 -2.99355 7.59041 GPRESSAVG: 81000 42.0379 -18.8142 -5.50396 -19.9886 -38.7654 -3.12545 -4.69366 -3.16513 7.51203 TIMING: 81000 CPU: 212.464, 0.00261304/step Wall: 212.464, 0.00261304/step, 7.19966 hours remaining, 206.757812 MB of memory in use. ENERGY: 81000 641.4294 1852.1396 1862.6667 117.5216 -213108.3002 18289.2415 0.0000 0.0000 34573.6858 -155771.6156 299.3071 -190345.3014 -155680.5286 299.3725 114.4645 146.6189 561373.0907 3.6022 3.5949 PRESSURE: 82000 -84.6481 -3.81546 10.6711 -3.81567 -33.1572 24.2097 10.6704 24.2101 -28.5256 GPRESSURE: 82000 3.93959 -8.4426 2.54202 78.5349 -3.78162 124.285 16.0088 -32.315 -42.9038 PRESSAVG: 82000 34.9314 20.0062 -13.4636 20.0062 -6.29974 9.92115 -13.4636 9.92114 -35.9331 GPRESSAVG: 82000 34.8537 19.6019 -13.5433 20.1723 -6.49753 10.2042 -13.3649 9.85574 -35.8215 TIMING: 82000 CPU: 215.058, 0.00259404/step Wall: 215.058, 0.00259404/step, 7.14657 hours remaining, 206.960938 MB of memory in use. ENERGY: 82000 641.8333 1887.4306 1879.7134 111.7447 -213013.2974 18205.8090 0.0000 0.0000 34607.0453 -155679.7212 299.5959 -190286.7664 -155585.7360 299.3144 -48.7769 -14.2486 561659.0605 -2.4338 -2.4885 PRESSURE: 83000 -0.714393 -38.9599 -60.6289 -38.958 -154.518 45.9047 -60.6293 45.9036 -59.0329 GPRESSURE: 83000 37.1978 -22.2977 -10.499 2.16098 -111.159 64.8718 -48.4789 8.67579 -41.3712 PRESSAVG: 83000 -15.8181 -5.52088 -9.36779 -5.5209 -6.98837 10.0378 -9.36776 10.0378 32.6254 GPRESSAVG: 83000 -15.9138 -5.44148 -9.50179 -5.50833 -6.6245 10.1615 -9.43061 9.81008 32.5232 TIMING: 83000 CPU: 217.654, 0.00259587/step Wall: 217.654, 0.00259587/step, 7.15091 hours remaining, 206.960938 MB of memory in use. ENERGY: 83000 601.3411 1905.9644 1878.3496 92.4071 -213130.9223 18175.0205 0.0000 0.0000 34526.4324 -155951.4072 298.8980 -190477.8396 -155862.4883 299.0580 -71.4218 -38.4440 563404.9969 3.2730 3.3283 PRESSURE: 84000 70.5667 -28.2934 -6.29734 -28.292 -210.175 -118.751 -6.29815 -118.75 -256.431 GPRESSURE: 84000 118.394 -55.369 -56.5445 -62.791 -123.995 -0.105562 42.9139 -217.888 -287.306 PRESSAVG: 84000 0.685229 28.8002 -11.8377 28.8002 -26.0407 -25.1464 -11.8377 -25.1464 7.50635 GPRESSAVG: 84000 1.23465 29.2029 -11.9861 29.2622 -26.1162 -24.995 -11.7457 -24.6119 7.08771 TIMING: 84000 CPU: 220.251, 0.00259663/step Wall: 220.251, 0.00259663/step, 7.15227 hours remaining, 206.960938 MB of memory in use. ENERGY: 84000 666.3536 1891.4672 1858.0874 109.5256 -212630.6895 17924.9654 0.0000 0.0000 34582.5863 -155597.7041 299.3841 -190180.2904 -155501.8720 299.2643 -132.0132 -97.6356 562325.8248 -5.9497 -5.9313 LDB: ============= START OF LOAD BALANCING ============== 224.394 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 224.395 LDB: =============== DONE WITH MIGRATION ================ 224.396 LDB: ============= START OF LOAD BALANCING ============== 224.657 LDB: Largest compute 5788 load 0.021704 is 18.1% of average load 0.120041 LDB: Average compute 0.001366 is 1.1% of average load 0.120041 LDB: TIME 224.661 LOAD: AVG 0.120041 MAX 0.170769 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 204.828 MB LDB: TIME 224.661 LOAD: AVG 0.120041 MAX 0.170769 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: TIME 224.661 LOAD: AVG 0.120041 MAX 0.170769 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 224.663 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 224.667 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85000 -16.0336 -18.1572 15.2587 -18.1565 -3.87226 40.2487 15.258 40.2511 -78.1286 GPRESSURE: 85000 -6.40867 -28.5988 9.40389 2.87239 -6.19049 9.4139 27.617 87.7592 15.8468 PRESSAVG: 85000 -4.48111 26.8604 4.64842 26.8604 -4.47226 22.1767 4.64842 22.1767 -1.5524 GPRESSAVG: 85000 -4.34564 26.7802 4.75616 26.5849 -4.57406 21.6231 4.79977 22.3338 -1.76456 TIMING: 85000 CPU: 222.961, 0.00271018/step Wall: 222.961, 0.00271018/step, 7.4643 hours remaining, 203.289062 MB of memory in use. ENERGY: 85000 613.3901 1922.4150 1887.5525 102.4555 -212234.8638 17728.4546 0.0000 0.0000 34555.0359 -155425.5602 299.1456 -189980.5961 -155327.3646 300.2798 -32.6782 1.0826 561316.2861 -3.5019 -3.5614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 PRESSURE: 86000 98.506 125.218 -140.698 125.217 -122.532 -113.606 -140.697 -113.606 -31.6502 GPRESSURE: 86000 103.565 73.3528 -117.265 136.825 -120.588 -65.8171 -146.726 -95.8238 71.0089 PRESSAVG: 86000 -27.0337 -11.5696 -1.42007 -11.5695 39.3809 -13.3681 -1.42006 -13.3681 -6.52959 GPRESSAVG: 86000 -27.3835 -11.6221 -1.04423 -11.749 39.581 -12.8174 -1.61034 -13.4312 -6.46967 TIMING: 86000 CPU: 225.57, 0.00260907/step Wall: 225.57, 0.00260907/step, 7.18508 hours remaining, 203.289062 MB of memory in use. ENERGY: 86000 634.3474 1906.6760 1884.3937 104.2091 -212891.4621 18179.9831 0.0000 0.0000 34703.0424 -155478.8105 300.4269 -190181.8529 -155387.6596 299.8962 -18.5587 17.9954 562646.8943 1.9392 1.9093 PRESSURE: 87000 10.8389 10.0927 65.282 10.0924 -81.8004 58.0878 65.2812 58.0885 -163.121 GPRESSURE: 87000 31.9573 22.2535 75.4633 -67.7931 -53.1286 10.7794 48.1771 76.4155 -118.937 PRESSAVG: 87000 32.3578 -12.322 -12.8204 -12.322 -12.6958 -30.0722 -12.8204 -30.0722 -16.1222 GPRESSAVG: 87000 32.2799 -12.5242 -12.6915 -12.415 -12.704 -30.3161 -12.7748 -30.119 -15.9549 TIMING: 87000 CPU: 228.171, 0.0026012/step Wall: 228.171, 0.0026012/step, 7.16271 hours remaining, 203.289062 MB of memory in use. ENERGY: 87000 632.9437 1868.8973 1860.6915 106.1433 -212484.7622 18016.7092 0.0000 0.0000 34373.2133 -155626.1640 297.5715 -189999.3773 -155534.3534 299.0686 -78.0275 -46.7028 564464.7797 1.1800 1.2070 PRESSURE: 88000 59.9818 46.7922 -76.6182 46.7923 -130.534 139.574 -76.6196 139.574 -2.32891 GPRESSURE: 88000 79.5319 5.91775 -31.8778 40.458 -42.2678 183.503 -109.123 90.3334 -6.5586 PRESSAVG: 88000 16.5508 -4.64235 -13.9344 -4.64233 -20.3364 -7.31887 -13.9344 -7.31889 -0.848431 GPRESSAVG: 88000 16.4615 -4.75102 -14.3468 -4.34658 -20.1138 -6.86245 -13.6641 -7.55562 -0.940618 TIMING: 88000 CPU: 230.772, 0.00260062/step Wall: 230.772, 0.00260062/step, 7.16039 hours remaining, 203.289062 MB of memory in use. ENERGY: 88000 644.3417 1862.8411 1858.2438 114.9673 -212648.3226 18022.9203 0.0000 0.0000 34535.2706 -155609.7377 298.9745 -190145.0083 -155514.6836 299.5075 -24.2935 10.2352 562778.5854 -1.5447 -1.5310 LDB: ============= START OF LOAD BALANCING ============== 234.917 LDB: ============== END OF LOAD BALANCING =============== 234.917 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 234.919 LDB: ============= START OF LOAD BALANCING ============== 235.181 LDB: Largest compute 5788 load 0.023179 is 19.3% of average load 0.120117 LDB: Average compute 0.001374 is 1.1% of average load 0.120117 LDB: TIME 235.184 LOAD: AVG 0.120117 MAX 0.169894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.625 MB LDB: TIME 235.185 LOAD: AVG 0.120117 MAX 0.169894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.824 MB LDB: TIME 235.185 LOAD: AVG 0.120117 MAX 0.169894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.824 MB LDB: ============== END OF LOAD BALANCING =============== 235.187 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 235.191 PRESSURE: 89000 -72.1372 48.9646 49.4038 48.9644 117.459 -61.7596 49.4043 -61.7599 99.5555 GPRESSURE: 89000 -75.7709 113.902 85.8724 40.746 179.434 -53.0505 57.4988 -26.3206 139.036 PRESSAVG: 89000 -46.4888 -2.27724 -10.7593 -2.27723 12.2528 -9.6666 -10.7593 -9.66661 12.7133 GPRESSAVG: 89000 -46.3066 -1.78487 -10.6222 -2.59042 12.0765 -9.59077 -10.7522 -9.46981 12.6313 TIMING: 89000 CPU: 233.39, 0.00261874/step Wall: 233.39, 0.00261874/step, 7.20954 hours remaining, 203.292969 MB of memory in use. ENERGY: 89000 654.3809 1853.5106 1855.6022 117.4546 -213019.2295 18248.8057 0.0000 0.0000 34631.3326 -155658.1429 299.8061 -190289.4755 -155565.8249 298.8577 48.2925 80.8995 562004.1558 -7.1742 -7.1996 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90000 -193.898 -96.7095 58.0287 -96.7106 -185.531 37.5504 58.029 37.5492 -245.73 GPRESSURE: 90000 -197.138 -41.1919 193.047 -115.485 -132.752 55.5275 -56.5919 21.223 -199.856 PRESSAVG: 90000 -33.7318 -6.57914 5.50353 -6.5791 -0.355379 -3.29501 5.50354 -3.29499 34.9733 GPRESSAVG: 90000 -33.748 -6.93228 5.58518 -6.22595 -0.632499 -3.69898 5.48392 -3.20376 35.1044 TIMING: 90000 CPU: 236.001, 0.00261034/step Wall: 236.001, 0.00261034/step, 7.1857 hours remaining, 203.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 623.8838 1927.1593 1852.5449 117.0772 -212320.9976 17658.4236 0.0000 0.0000 34765.7421 -155376.1666 300.9697 -190141.9087 -155280.1926 299.8229 -208.3863 -176.5824 560673.6127 0.2954 0.2413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 PRESSURE: 91000 -123.346 -19.7629 -52.0768 -19.7639 -103.713 -53.8125 -52.0778 -53.8128 -136.843 GPRESSURE: 91000 -143.586 -52.4136 -65.7424 -35.1426 -98.0742 -39.123 -11.7495 -0.946589 -23.3395 PRESSAVG: 91000 34.7259 1.20384 -23.9506 1.20389 -14.7658 15.3498 -23.9506 15.3497 -14.1201 GPRESSAVG: 91000 34.5827 1.29941 -23.8777 1.46232 -14.6276 15.4886 -24.208 15.1946 -14.1374 TIMING: 91000 CPU: 238.595, 0.00259426/step Wall: 238.595, 0.00259426/step, 7.14069 hours remaining, 203.386719 MB of memory in use. ENERGY: 91000 607.9442 1974.4383 1877.7527 114.3746 -212939.5690 17958.8901 0.0000 0.0000 34692.5511 -155713.6179 300.3361 -190406.1690 -155620.7861 299.9248 -121.3006 -88.3331 561730.5518 1.9467 1.9392 PRESSURE: 92000 60.9979 -28.789 -90.2637 -28.7896 -186.52 99.7908 -90.264 99.7897 -193.218 GPRESSURE: 92000 68.1523 -107.338 -138.289 -24.396 -143.085 92.1384 -53.4637 106.044 -146.519 PRESSAVG: 92000 19.0309 4.16356 17.5103 4.16354 -12.7557 -11.3505 17.5103 -11.3505 -5.13837 GPRESSAVG: 92000 19.2733 3.91965 17.425 3.87723 -12.7872 -11.3813 17.2212 -11.0481 -5.49158 TIMING: 92000 CPU: 241.194, 0.00259886/step Wall: 241.194, 0.00259886/step, 7.15264 hours remaining, 203.386719 MB of memory in use. ENERGY: 92000 615.4983 1914.0902 1861.1391 99.2541 -212920.5500 18103.4105 0.0000 0.0000 34537.1235 -155790.0342 298.9905 -190327.1578 -155697.3098 299.3749 -106.2467 -73.8171 563206.7170 0.3790 0.3315 LDB: ============= START OF LOAD BALANCING ============== 245.337 LDB: ============== END OF LOAD BALANCING =============== 245.337 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 245.338 LDB: ============= START OF LOAD BALANCING ============== 245.599 LDB: Largest compute 5788 load 0.023415 is 19.5% of average load 0.120126 LDB: Average compute 0.001370 is 1.1% of average load 0.120126 LDB: TIME 245.602 LOAD: AVG 0.120126 MAX 0.169829 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 205.691 MB LDB: TIME 245.602 LOAD: AVG 0.120126 MAX 0.169829 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: TIME 245.602 LOAD: AVG 0.120126 MAX 0.169829 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 245.604 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 245.609 PRESSURE: 93000 -34.583 -44.1979 50.3231 -44.1989 93.5882 -108.537 50.3236 -108.54 48.1382 GPRESSURE: 93000 12.9798 -74.3757 134.478 -14.5009 124.32 -57.1745 14.3753 -97.9806 69.779 PRESSAVG: 93000 19.6195 11.6517 -0.733931 11.6517 -24.125 -38.9808 -0.733952 -38.9808 -8.94516 GPRESSAVG: 93000 19.5986 12.1971 -0.63944 11.6569 -24.249 -39.1016 -0.663424 -38.8537 -8.7665 TIMING: 93000 CPU: 243.806, 0.00261221/step Wall: 243.806, 0.00261221/step, 7.18866 hours remaining, 205.183594 MB of memory in use. ENERGY: 93000 614.1200 1913.0439 1855.5302 109.2213 -213077.3210 18224.5360 0.0000 0.0000 34540.9226 -155819.9469 299.0234 -190360.8695 -155724.9986 298.8149 35.7145 69.0263 562060.3867 -4.4836 -4.4723 PRESSURE: 94000 33.3425 23.6178 49.8019 23.6172 -360.537 -44.5988 49.8027 -44.5989 -121.749 GPRESSURE: 94000 27.9175 17.3943 64.2396 13.0779 -311.623 -27.3133 87.5715 36.6896 -63.6067 PRESSAVG: 94000 -41.7955 -15.8932 9.99522 -15.8932 24.6702 -14.1492 9.99521 -14.1492 9.12622 GPRESSAVG: 94000 -42.0167 -15.9597 10.4245 -15.9192 24.9389 -13.6757 9.81066 -14.7467 8.91787 TIMING: 94000 CPU: 246.408, 0.00260196/step Wall: 246.408, 0.00260196/step, 7.15973 hours remaining, 205.183594 MB of memory in use. ENERGY: 94000 646.0637 1946.7878 1859.0277 121.6307 -212811.6715 18075.7284 0.0000 0.0000 34429.8476 -155732.5856 298.0618 -190162.4332 -155642.2524 299.3089 -149.6477 -115.7708 562813.2059 -2.6664 -2.7200 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95000 292.394 178.611 -4.67905 178.611 14.7765 -176.421 -4.67878 -176.42 26.0029 GPRESSURE: 95000 292.271 102.512 2.17206 137.993 23.1906 -194.093 1.23237 -210.773 111.028 PRESSAVG: 95000 -34.4627 -32.6066 16.8145 -32.6066 -12.7857 6.25957 16.8145 6.25955 36.9231 GPRESSAVG: 95000 -34.5527 -32.4243 16.4122 -32.6004 -12.9656 6.2737 16.9657 6.52687 37.0779 TIMING: 95000 CPU: 249.017, 0.00260918/step Wall: 249.017, 0.00260918/step, 7.17887 hours remaining, 205.308594 MB of memory in use. ENERGY: 95000 658.7387 1865.3569 1862.4198 106.3730 -212980.4131 18363.3295 0.0000 0.0000 34459.0550 -155665.1401 298.3147 -190124.1951 -155575.7010 299.3335 111.0577 142.1632 563208.1375 -3.4418 -3.4801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 PRESSURE: 96000 -215.32 36.6266 64.1629 36.6287 44.5806 -42.2193 64.1636 -42.2178 277.853 GPRESSURE: 96000 -152.279 31.5861 42.0918 25.4707 43.2767 -5.86173 63.0939 -70.077 302.028 PRESSAVG: 96000 -4.82273 -15.3493 18.4053 -15.3493 30.7782 -10.1921 18.4054 -10.1921 -15.0429 GPRESSAVG: 96000 -4.65984 -15.7105 18.7353 -15.0212 30.7271 -10.1349 18.3594 -10.1192 -15.1574 TIMING: 96000 CPU: 251.621, 0.00260351/step Wall: 251.621, 0.00260351/step, 7.16256 hours remaining, 205.308594 MB of memory in use. ENERGY: 96000 633.3333 1938.9919 1861.0985 105.6716 -212924.9661 18062.4045 0.0000 0.0000 34492.9159 -155830.5504 298.6078 -190323.4663 -155743.3416 299.0594 35.7046 64.3419 560047.2632 3.6375 3.6366 LDB: ============= START OF LOAD BALANCING ============== 255.763 LDB: ============== END OF LOAD BALANCING =============== 255.763 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 255.765 LDB: ============= START OF LOAD BALANCING ============== 256.025 LDB: Largest compute 5788 load 0.024073 is 20.1% of average load 0.120061 LDB: Average compute 0.001366 is 1.1% of average load 0.120061 LDB: TIME 256.029 LOAD: AVG 0.120061 MAX 0.17151 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 203.586 MB LDB: TIME 256.029 LOAD: AVG 0.120061 MAX 0.17151 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.586 MB LDB: TIME 256.029 LOAD: AVG 0.120061 MAX 0.17151 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.586 MB LDB: ============== END OF LOAD BALANCING =============== 256.031 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 256.035 PRESSURE: 97000 12.0227 86.5954 52.2039 86.5958 -26.0399 -52.636 52.2048 -52.6372 -52.2369 GPRESSURE: 97000 70.6217 -37.8435 58.0401 236.446 14.8963 54.4136 35.7799 -73.8489 -49.4425 PRESSAVG: 97000 -25.0729 29.8711 -27.9445 29.8711 18.1655 14.5162 -27.9445 14.5162 -4.33247 GPRESSAVG: 97000 -24.6347 29.849 -27.9839 29.5336 17.9428 14.5467 -27.9754 14.3163 -4.42454 TIMING: 97000 CPU: 254.227, 0.00260654/step Wall: 254.227, 0.00260654/step, 7.17016 hours remaining, 204.406250 MB of memory in use. ENERGY: 97000 656.7117 1959.3240 1861.8946 98.3107 -213103.7324 18348.3302 0.0000 0.0000 34574.9613 -155604.2000 299.3181 -190179.1613 -155518.2116 299.1586 -22.0847 12.0252 563183.1930 -3.7466 -3.7055 PRESSURE: 98000 -32.1347 84.3746 62.4803 84.3747 80.0158 -5.29223 62.4804 -5.29253 -71.6421 GPRESSURE: 98000 -17.1044 87.8499 54.7658 62.4767 124.804 2.86649 46.4855 -12.6382 -40.9575 PRESSAVG: 98000 1.26293 -19.2712 25.2661 -19.2712 -8.61063 12.7571 25.2661 12.7571 7.98833 GPRESSAVG: 98000 1.13723 -19.6345 25.247 -18.7286 -8.28836 13.2217 25.1555 13.1178 7.74643 TIMING: 98000 CPU: 256.819, 0.00259142/step Wall: 256.819, 0.00259142/step, 7.12784 hours remaining, 204.609375 MB of memory in use. ENERGY: 98000 642.2964 1901.0890 1874.5254 110.0575 -212857.2545 18119.0667 0.0000 0.0000 34624.7048 -155585.5145 299.7487 -190210.2193 -155483.4743 299.3550 -7.9204 22.2473 561863.2912 0.2135 0.1984 PRESSURE: 99000 -34.1444 -75.8908 -157.093 -75.8913 -198.177 -49.7403 -157.094 -49.7386 -115.815 GPRESSURE: 99000 14.4278 -0.674667 -178.749 -96.6385 -178.544 -47.2089 -182.467 -4.27994 -92.6643 PRESSAVG: 99000 -35.9444 -0.603603 27.905 -0.603606 22.6841 5.11645 27.905 5.11641 19.266 GPRESSAVG: 99000 -35.947 -0.568407 27.7339 -0.432345 22.5978 5.47512 27.8787 4.55252 19.5082 TIMING: 99000 CPU: 259.417, 0.00259887/step Wall: 259.417, 0.00259887/step, 7.14762 hours remaining, 204.609375 MB of memory in use. ENERGY: 99000 642.0150 1874.6505 1865.2149 108.3729 -213087.3706 18248.4690 0.0000 0.0000 34499.5227 -155849.1256 298.6650 -190348.6482 -155758.6752 298.8842 -116.0454 -85.5936 563376.4196 2.0019 2.0530 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 100000 -122.595 -41.7307 12.843 -41.7305 -178.43 125.39 12.8439 125.391 32.7341 GPRESSURE: 100000 -102.076 -49.8475 -10.2925 -9.41224 -115.598 141.896 17.268 109.519 48.726 PRESSAVG: 100000 -2.72377 -9.39733 -7.71457 -9.39733 11.5683 -1.58544 -7.71456 -1.58544 -9.90916 GPRESSAVG: 100000 -2.73512 -8.66253 -7.65768 -10.1181 11.6018 -1.9055 -7.39096 -1.47641 -9.65687 TIMING: 100000 CPU: 262.065, 0.00264723/step Wall: 262.065, 0.00264723/step, 7.27988 hours remaining, 204.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 696.9218 1901.2436 1894.8055 100.1013 -212878.4266 18135.2247 0.0000 0.0000 34647.3425 -155502.7871 299.9447 -190150.1296 -155407.2654 299.4131 -89.4301 -56.3160 562906.5851 -0.3549 -0.2634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 266.212 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 266.213 LDB: =============== DONE WITH MIGRATION ================ 266.214 LDB: ============= START OF LOAD BALANCING ============== 266.475 LDB: Largest compute 5788 load 0.023735 is 19.8% of average load 0.120106 LDB: Average compute 0.001367 is 1.1% of average load 0.120106 LDB: TIME 266.478 LOAD: AVG 0.120106 MAX 0.171225 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 205.379 MB LDB: TIME 266.479 LOAD: AVG 0.120106 MAX 0.171225 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: TIME 266.479 LOAD: AVG 0.120106 MAX 0.171225 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 266.481 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 266.485 PRESSURE: 101000 -35.0629 -28.6256 47.4935 -28.6254 73.3601 40.734 47.494 40.7345 -64.6964 GPRESSURE: 101000 32.2884 -8.56336 117.141 0.828724 53.4416 -23.3716 55.313 123.83 -7.35549 PRESSAVG: 101000 57.9558 0.935388 -25.3669 0.935394 -13.7582 -22.1155 -25.3669 -22.1156 -27.6818 GPRESSAVG: 101000 57.7717 0.970734 -25.4235 1.40355 -13.4462 -21.8651 -25.6784 -22.1141 -27.6677 TIMING: 101000 CPU: 264.68, 0.00261544/step Wall: 264.68, 0.00261544/step, 7.19173 hours remaining, 204.000000 MB of memory in use. ENERGY: 101000 642.3637 1898.3496 1854.2276 107.8043 -212683.4041 18114.7709 0.0000 0.0000 34659.3966 -155406.4914 300.0491 -190065.8879 -155305.5277 299.8282 -8.7998 26.1249 562034.0832 5.5053 5.5526 PRESSURE: 102000 -107.493 -149.426 -169.703 -149.423 -55.7904 -161.875 -169.703 -161.875 -2.78036 GPRESSURE: 102000 -79.1857 -178.951 -113.85 -175.949 -17.3045 -164.299 -154.298 -122.502 14.0207 PRESSAVG: 102000 28.4289 -11.8529 -8.30579 -11.8529 5.05534 27.0523 -8.30579 27.0523 -45.239 GPRESSAVG: 102000 28.6572 -12.53 -8.1971 -11.4704 4.64593 26.9822 -8.01413 27.1062 -44.9147 TIMING: 102000 CPU: 267.282, 0.00260189/step Wall: 267.282, 0.00260189/step, 7.15376 hours remaining, 204.000000 MB of memory in use. ENERGY: 102000 645.4600 1938.8134 1863.0201 105.4161 -212821.4160 18147.8611 0.0000 0.0000 34893.6794 -155227.1659 302.0773 -190120.8453 -155137.1545 300.6133 -55.3546 -27.4898 563641.5923 -3.9183 -3.8705 PRESSURE: 103000 -61.7886 -13.1385 -1.88775 -13.1386 127.061 -96.6669 -1.88707 -96.6655 -153.426 GPRESSURE: 103000 -51.4389 -9.81756 14.2312 -95.0674 139.199 -145.901 -44.186 -91.6681 -80.8617 PRESSAVG: 103000 22.2942 6.49929 24.9432 6.49929 4.73368 -30.1346 24.9433 -30.1346 -40.1066 GPRESSAVG: 103000 22.3522 6.85947 24.8437 6.0548 5.07498 -30.567 24.3424 -29.6763 -40.3231 TIMING: 103000 CPU: 269.881, 0.00259919/step Wall: 269.881, 0.00259919/step, 7.1456 hours remaining, 204.000000 MB of memory in use. ENERGY: 103000 635.9673 1919.3393 1859.2978 107.9862 -212796.5112 18067.3429 0.0000 0.0000 34707.4094 -155499.1682 300.4647 -190206.5776 -155395.4611 300.2316 -29.3845 2.2995 563239.7856 -4.3596 -4.2986 PRESSURE: 104000 -51.2862 11.2587 -24.0734 11.258 -160.324 54.8989 -24.0726 54.9003 -285.947 GPRESSURE: 104000 -14.0549 62.5157 -22.1301 -52.2827 -127.954 100.118 -49.3663 60.6113 -269.217 PRESSAVG: 104000 -8.25677 -2.52793 -8.09394 -2.52791 -20.368 6.65983 -8.09393 6.65982 26.1115 GPRESSAVG: 104000 -8.17923 -2.16078 -8.40681 -2.50099 -20.4715 7.33582 -7.47901 6.53087 25.8782 TIMING: 104000 CPU: 272.487, 0.00260621/step Wall: 272.487, 0.00260621/step, 7.16419 hours remaining, 204.000000 MB of memory in use. ENERGY: 104000 641.5080 1852.2053 1900.5354 98.0310 -212914.4959 18005.3414 0.0000 0.0000 34522.3113 -155894.5633 298.8623 -190416.8746 -155804.6572 299.5782 -165.8522 -137.0754 561121.1429 -0.8378 -0.9242 LDB: ============= START OF LOAD BALANCING ============== 276.629 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 276.629 LDB: =============== DONE WITH MIGRATION ================ 276.63 LDB: ============= START OF LOAD BALANCING ============== 276.891 LDB: Largest compute 5787 load 0.023198 is 19.3% of average load 0.120029 LDB: Average compute 0.001368 is 1.1% of average load 0.120029 LDB: TIME 276.895 LOAD: AVG 0.120029 MAX 0.172999 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 205.219 MB LDB: TIME 276.895 LOAD: AVG 0.120029 MAX 0.172999 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.219 MB LDB: TIME 276.895 LOAD: AVG 0.120029 MAX 0.172999 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.219 MB LDB: ============== END OF LOAD BALANCING =============== 276.897 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 276.901 PRESSURE: 105000 60.1668 -24.0068 52.8716 -24.0068 -430.416 -5.14016 52.8722 -5.14028 87.0604 GPRESSURE: 105000 34.826 -3.97227 7.7229 -36.8945 -330.446 -20.7864 137.096 48.9692 107.062 PRESSAVG: 105000 27.2752 -1.86786 26.3322 -1.86784 -24.0735 -11.0512 26.3322 -11.0512 14.538 GPRESSAVG: 105000 27.1921 -1.66597 26.1139 -2.11607 -23.5446 -11.3891 26.572 -10.7816 14.3773 TIMING: 105000 CPU: 275.096, 0.00260815/step Wall: 275.096, 0.00260815/step, 7.1688 hours remaining, 205.992188 MB of memory in use. ENERGY: 105000 664.4824 1880.8428 1901.7575 110.9444 -212598.5806 18028.9095 0.0000 0.0000 34547.8685 -155463.7755 299.0836 -190011.6440 -155374.0125 299.0277 -94.3961 -62.8528 563219.9078 5.9132 6.0083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106000 -34.2342 51.8813 71.7656 51.88 -28.0743 14.3421 71.7662 14.3416 -65.5986 GPRESSURE: 106000 35.7928 87.6557 -15.6725 -79.6278 -25.5318 18.9222 86.4346 4.27361 -39.8791 PRESSAVG: 106000 -8.13607 -22.54 -12.725 -22.5399 13.5419 11.1661 -12.7249 11.1661 -14.4092 GPRESSAVG: 106000 -8.07768 -23.0794 -12.4595 -22.5346 13.2932 11.0936 -13.2676 11.1589 -14.157 TIMING: 106000 CPU: 277.706, 0.00261025/step Wall: 277.706, 0.00261025/step, 7.17383 hours remaining, 206.191406 MB of memory in use. ENERGY: 106000 622.5993 1884.5009 1857.1201 106.0260 -212840.8370 18003.9562 0.0000 0.0000 34722.3215 -155644.3129 300.5938 -190366.6344 -155552.6629 299.5354 -42.6357 -9.8727 561741.7812 -3.0011 -2.9805 PRESSURE: 107000 -222.889 -162.589 -61.8433 -162.59 132.467 -48.9278 -61.8425 -48.9272 -151.46 GPRESSURE: 107000 -154.087 -76.7089 -92.9034 -105.511 139.705 -45.8925 -59.2335 36.4216 -121.14 PRESSAVG: 107000 27.2199 17.1006 1.548 17.1006 -27.141 -5.65622 1.54801 -5.65623 -7.135 GPRESSAVG: 107000 27.2873 17.2419 1.74932 17.3798 -27.0107 -5.33723 1.42192 -5.85081 -7.05963 TIMING: 107000 CPU: 280.3, 0.00259445/step Wall: 280.3, 0.00259445/step, 7.12968 hours remaining, 206.191406 MB of memory in use. ENERGY: 107000 629.6494 1865.7982 1853.2145 110.9058 -212992.8052 18159.2273 0.0000 0.0000 34668.2899 -155705.7202 300.1260 -190374.0101 -155610.4113 299.4765 -80.6273 -45.1740 562010.9808 -2.3520 -2.2610 PRESSURE: 108000 -9.34934 -7.12581 134.401 -7.12588 -67.838 122.995 134.402 122.994 -129.263 GPRESSURE: 108000 75.4277 -66.7224 98.4488 -49.7033 -45.5224 184.568 177.034 78.2332 -140.247 PRESSAVG: 108000 -14.7031 -9.63908 -11.2128 -9.63908 15.1141 -13.9039 -11.2128 -13.9039 -24.2779 GPRESSAVG: 108000 -14.5849 -9.83531 -11.3294 -9.72683 15.0567 -14.1495 -10.9618 -13.5844 -24.3118 TIMING: 108000 CPU: 282.899, 0.00259903/step Wall: 282.899, 0.00259903/step, 7.14154 hours remaining, 206.191406 MB of memory in use. ENERGY: 108000 626.5273 1876.4329 1837.0024 98.5611 -213044.1399 18162.3349 0.0000 0.0000 34536.0078 -155907.2736 298.9809 -190443.2814 -155813.3795 298.7752 -68.8169 -36.7804 562160.6393 -7.9556 -7.9467 LDB: ============= START OF LOAD BALANCING ============== 287.043 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 287.044 LDB: =============== DONE WITH MIGRATION ================ 287.045 LDB: ============= START OF LOAD BALANCING ============== 287.306 LDB: Largest compute 5787 load 0.022824 is 19.0% of average load 0.120055 LDB: Average compute 0.001366 is 1.1% of average load 0.120055 LDB: TIME 287.309 LOAD: AVG 0.120055 MAX 0.17176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 204.648 MB LDB: TIME 287.31 LOAD: AVG 0.120055 MAX 0.17176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.648 MB LDB: TIME 287.31 LOAD: AVG 0.120055 MAX 0.17176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 287.312 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 287.316 PRESSURE: 109000 -63.9563 1.82417 13.2385 1.82455 239.27 33.688 13.2402 33.6879 223.477 GPRESSURE: 109000 -27.5794 -24.1896 0.0926816 -9.90394 253.33 5.59663 -12.8323 -35.5159 275.008 PRESSAVG: 109000 30.0259 -18.0494 -14.2233 -18.0493 -34.6346 -8.09591 -14.2233 -8.09588 6.06728 GPRESSAVG: 109000 29.9704 -17.5623 -14.58 -18.1379 -34.4257 -8.11855 -14.1448 -8.33091 5.90655 TIMING: 109000 CPU: 285.513, 0.00261411/step Wall: 285.513, 0.00261411/step, 7.18226 hours remaining, 205.214844 MB of memory in use. ENERGY: 109000 610.2364 1842.4990 1871.0691 94.5628 -213453.6273 18421.3119 0.0000 0.0000 34651.5624 -155962.3859 299.9812 -190613.9483 -155872.5210 298.3638 132.9303 166.9197 560265.8868 0.4862 0.4838 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110000 -42.939 -162.272 -27.3923 -162.271 90.9965 -82.4179 -27.3928 -82.4185 241.441 GPRESSURE: 110000 74.2678 -151.289 -1.64261 -130.69 99.5162 -28.1695 15.1165 -50.5946 227.353 PRESSAVG: 110000 2.37448 -5.25071 2.91534 -5.2507 -10.9625 6.09269 2.91535 6.09266 16.7246 GPRESSAVG: 110000 2.45461 -5.49256 2.98786 -5.18675 -11.0332 6.15053 2.99446 6.28935 16.7308 TIMING: 110000 CPU: 288.135, 0.00262124/step Wall: 288.135, 0.00262124/step, 7.20112 hours remaining, 205.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110000 626.5613 1928.4292 1862.6006 106.6999 -213025.8893 18149.8319 0.0000 0.0000 34559.9712 -155791.7953 299.1883 -190351.7665 -155696.7087 298.3721 96.4997 133.7122 560740.7806 2.7122 2.7174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 PRESSURE: 111000 -15.9302 58.0001 -59.7277 58.0003 75.771 -15.3768 -59.7283 -15.3786 -401.045 GPRESSURE: 111000 21.3697 12.9904 -109.122 133.867 109.417 13.3003 -31.7238 -16.2056 -361.182 PRESSAVG: 111000 12.4106 27.8277 -4.99355 27.8277 -14.6935 -25.561 -4.99356 -25.561 10.5044 GPRESSAVG: 111000 12.3773 27.8715 -4.50868 27.9603 -14.8622 -25.3064 -5.30368 -25.7506 10.8576 TIMING: 111000 CPU: 290.743, 0.0026084/step Wall: 290.743, 0.0026084/step, 7.16514 hours remaining, 205.410156 MB of memory in use. ENERGY: 111000 632.3437 1931.0375 1850.4167 91.6361 -212582.3065 17954.2894 0.0000 0.0000 34422.7632 -155699.8200 298.0005 -190122.5831 -155605.2913 299.1572 -113.7348 -76.7986 562699.7404 2.7405 2.7909 PRESSURE: 112000 -255.726 19.2505 -35.8165 19.2498 -283.71 93.3555 -35.8156 93.3556 19.4752 GPRESSURE: 112000 -157.704 18.9086 -97.5959 -10.6923 -259.707 42.277 -53.5316 144.595 -5.61854 PRESSAVG: 112000 -2.40664 -3.65167 10.7009 -3.65168 19.4679 -11.6619 10.7009 -11.6619 -18.6382 GPRESSAVG: 112000 -2.59832 -3.57525 10.4453 -3.7736 19.7279 -11.9963 10.6274 -11.4472 -18.9973 TIMING: 112000 CPU: 293.348, 0.00260542/step Wall: 293.348, 0.00260542/step, 7.15623 hours remaining, 205.410156 MB of memory in use. ENERGY: 112000 601.1804 1880.2338 1859.1296 113.8783 -212829.2178 17953.5264 0.0000 0.0000 34688.0269 -155733.2425 300.2969 -190421.2694 -155633.6041 299.6215 -173.3201 -141.0098 562713.7994 -0.5257 -0.6226 LDB: ============= START OF LOAD BALANCING ============== 297.491 LDB: ============== END OF LOAD BALANCING =============== 297.492 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 297.493 LDB: ============= START OF LOAD BALANCING ============== 297.754 LDB: Largest compute 5787 load 0.023897 is 19.9% of average load 0.120022 LDB: Average compute 0.001365 is 1.1% of average load 0.120022 LDB: TIME 297.757 LOAD: AVG 0.120022 MAX 0.171762 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 204.508 MB LDB: TIME 297.758 LOAD: AVG 0.120022 MAX 0.171762 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.508 MB LDB: TIME 297.758 LOAD: AVG 0.120022 MAX 0.171762 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 297.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 297.764 PRESSURE: 113000 131.064 29.6973 54.9468 29.6965 -217.231 81.5065 54.947 81.5086 91.8462 GPRESSURE: 113000 193.655 -11.2124 25.6191 100.941 -154.008 113.921 15.6064 -15.3167 63.8424 PRESSAVG: 113000 8.1924 18.8846 -39.7234 18.8846 37.2014 -13.5722 -39.7234 -13.5722 -21.0501 GPRESSAVG: 113000 8.44894 18.6351 -39.2558 19.2116 37.169 -13.9167 -39.6329 -13.4044 -21.2131 TIMING: 113000 CPU: 295.963, 0.0026143/step Wall: 295.963, 0.0026143/step, 7.17988 hours remaining, 205.734375 MB of memory in use. ENERGY: 113000 640.8241 1900.7903 1876.5267 95.8620 -212842.2272 18120.6216 0.0000 0.0000 34472.4617 -155735.1408 298.4307 -190207.6025 -155633.9813 299.2764 1.8931 34.4967 563039.0947 8.1146 8.1349 PRESSURE: 114000 -96.2477 69.5409 -101.437 69.5409 -264.381 194.052 -101.437 194.051 -86.0476 GPRESSURE: 114000 -51.4174 68.1065 -45.0612 9.21831 -225.609 87.8012 -123.498 216.468 -59.6057 PRESSAVG: 114000 -3.41549 -3.33684 -10.3731 -3.33685 -7.83518 5.92094 -10.3731 5.92094 10.9662 GPRESSAVG: 114000 -3.24006 -2.81398 -10.431 -3.52793 -7.90278 6.70819 -9.99657 5.79021 11.0878 TIMING: 114000 CPU: 298.57, 0.00260688/step Wall: 298.57, 0.00260688/step, 7.1588 hours remaining, 205.933594 MB of memory in use. ENERGY: 114000 639.3638 1900.0279 1844.7160 124.9345 -212783.2585 18013.2986 0.0000 0.0000 34326.0955 -155934.8222 297.1636 -190260.9177 -155839.4852 298.5420 -148.8922 -112.2108 562974.0058 -0.0948 -0.0183 PRESSURE: 115000 -184.593 -145.888 -73.4205 -145.888 -198.494 55.9904 -73.4207 55.9907 -96.3128 GPRESSURE: 115000 -131.239 -119.968 -65.6273 -151.967 -195.555 30.8756 -23.4097 40.3469 -77.3736 PRESSAVG: 115000 -16.4031 -17.7719 18.172 -17.7719 30.0893 35.7587 18.1719 35.7587 -5.92991 GPRESSAVG: 115000 -16.5657 -18.1328 18.059 -17.691 30.0164 35.6259 18.1013 35.6078 -5.84207 TIMING: 115000 CPU: 301.176, 0.00260605/step Wall: 301.176, 0.00260605/step, 7.15578 hours remaining, 205.933594 MB of memory in use. ENERGY: 115000 706.5512 1892.0499 1900.7300 104.2121 -212241.8760 17885.5781 0.0000 0.0000 34513.6171 -155239.1375 298.7870 -189752.7546 -155143.6880 299.1613 -159.7999 -134.7222 562430.1160 2.5854 2.5362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116000 194.98 -27.7562 32.1352 -27.756 123.383 134.671 32.1346 134.671 132.302 GPRESSURE: 116000 242.862 -57.3911 -11.2708 15.8782 148.774 180.102 73.3041 71.6519 155.415 PRESSAVG: 116000 25.5234 16.2345 15.1232 16.2345 -6.94599 -14.1444 15.1232 -14.1444 -13.5284 GPRESSAVG: 116000 25.6956 16.0559 14.7298 16.5828 -7.0298 -14.2679 15.3477 -13.9359 -13.5168 TIMING: 116000 CPU: 303.854, 0.00267783/step Wall: 303.854, 0.00267783/step, 7.35214 hours remaining, 205.933594 MB of memory in use. ENERGY: 116000 611.1087 1943.0161 1847.2292 105.0146 -213075.0424 18312.3068 0.0000 0.0000 34671.8110 -155584.5559 300.1565 -190256.3669 -155474.0640 300.1841 150.2217 182.3502 560885.7527 1.6830 1.7163 LDB: ============= START OF LOAD BALANCING ============== 307.998 LDB: ============== END OF LOAD BALANCING =============== 307.998 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 308 LDB: ============= START OF LOAD BALANCING ============== 308.262 LDB: Largest compute 5787 load 0.022958 is 19.1% of average load 0.120186 LDB: Average compute 0.001366 is 1.1% of average load 0.120186 LDB: TIME 308.265 LOAD: AVG 0.120186 MAX 0.173564 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 203.996 MB LDB: TIME 308.265 LOAD: AVG 0.120186 MAX 0.173564 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.996 MB LDB: TIME 308.265 LOAD: AVG 0.120186 MAX 0.173564 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.996 MB LDB: ============== END OF LOAD BALANCING =============== 308.267 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 308.272 PRESSURE: 117000 -142.536 -12.5916 75.6312 -12.5914 81.657 -33.798 75.6315 -33.797 29.2934 GPRESSURE: 117000 -68.6998 -5.99217 92.8217 -5.40918 64.487 -64.5486 185.497 19.3135 65.8664 PRESSAVG: 117000 13.3055 9.18588 6.86858 9.18587 6.04867 -10.7808 6.86856 -10.7808 -22.1041 GPRESSAVG: 117000 13.192 9.26383 7.01755 9.22522 6.0534 -10.5471 7.13157 -10.5658 -22.0639 TIMING: 117000 CPU: 306.472, 0.00261888/step Wall: 306.472, 0.00261888/step, 7.18956 hours remaining, 204.964844 MB of memory in use. ENERGY: 117000 659.2517 1913.5378 1874.2938 112.3432 -212797.5888 18106.6000 0.0000 0.0000 34758.3798 -155373.1826 300.9060 -190131.5624 -155277.4427 299.7898 -10.5285 20.5512 563058.1560 -0.9166 -0.9395 PRESSURE: 118000 106.591 -56.6405 26.5782 -56.641 411.777 90.8996 26.5787 90.8999 189.32 GPRESSURE: 118000 203.046 -14.2768 34.1486 -90.0321 415.001 37.0021 -25.909 81.6735 191.95 PRESSAVG: 118000 -61.4169 28.72 16.473 28.72 4.73828 -2.90373 16.473 -2.90373 31.3218 GPRESSAVG: 118000 -61.3657 29.2846 16.4699 28.2333 4.66404 -3.21443 16.0002 -3.08669 31.1267 TIMING: 118000 CPU: 309.073, 0.00260021/step Wall: 309.073, 0.00260021/step, 7.13757 hours remaining, 204.964844 MB of memory in use. ENERGY: 118000 628.4609 1884.7315 1862.6058 102.0558 -213269.4414 18449.5664 0.0000 0.0000 34593.7117 -155748.3093 299.4804 -190342.0210 -155642.9055 299.9836 235.8958 269.9990 561028.9174 -8.4523 -8.5250 PRESSURE: 119000 -43.1802 -67.638 -22.5676 -67.6377 -327.059 -4.14636 -22.5682 -4.14678 125.228 GPRESSURE: 119000 44.5042 -23.5102 -38.1035 -108.214 -337.356 35.0583 54.1901 1.21023 146.788 PRESSAVG: 119000 -32.6615 -15.807 -5.08505 -15.807 15.2028 -22.2827 -5.08504 -22.2827 -3.93012 GPRESSAVG: 119000 -32.6511 -16.1352 -5.15092 -15.6879 14.9117 -22.0555 -4.97737 -22.4601 -3.7891 TIMING: 119000 CPU: 311.675, 0.00260253/step Wall: 311.675, 0.00260253/step, 7.14322 hours remaining, 204.964844 MB of memory in use. ENERGY: 119000 649.8116 1894.4341 1864.5199 97.5302 -212698.4304 18056.5079 0.0000 0.0000 34471.3712 -155664.2556 298.4213 -190135.6268 -155568.5566 299.3167 -81.6706 -48.6880 562399.4566 -7.1296 -7.1762 PRESSURE: 120000 65.8097 -75.5361 -79.2152 -75.5365 192.078 -92.7327 -79.2157 -92.7336 61.6985 GPRESSURE: 120000 129.395 -123.56 -79.5079 -28.282 158.43 -27.6538 -35.062 -98.7513 128.581 PRESSAVG: 120000 -24.6836 -24.31 -8.65656 -24.31 6.52944 -25.4251 -8.65655 -25.4251 20.2386 GPRESSAVG: 120000 -24.9027 -24.0806 -8.6696 -24.1414 6.77624 -25.4145 -9.00575 -25.2257 20.0534 TIMING: 120000 CPU: 314.287, 0.00261145/step Wall: 314.287, 0.00261145/step, 7.16697 hours remaining, 204.964844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 635.1716 1917.1480 1838.1706 105.6521 -213052.8427 18361.9766 0.0000 0.0000 34617.8921 -155576.8315 299.6898 -190194.7236 -155483.4535 299.5402 106.5288 138.8022 563139.9367 0.6948 0.6423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 318.447 LDB: ============== END OF LOAD BALANCING =============== 318.448 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 318.449 LDB: ============= START OF LOAD BALANCING ============== 318.711 LDB: Largest compute 5788 load 0.024229 is 20.2% of average load 0.120103 LDB: Average compute 0.001362 is 1.1% of average load 0.120103 LDB: TIME 318.714 LOAD: AVG 0.120103 MAX 0.174379 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 205.215 MB LDB: TIME 318.714 LOAD: AVG 0.120103 MAX 0.174379 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.414 MB LDB: TIME 318.714 LOAD: AVG 0.120103 MAX 0.174379 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 318.716 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 318.721 PRESSURE: 121000 70.6553 -80.2507 25.9617 -80.2499 -172.426 89.996 25.9606 89.9962 131.181 GPRESSURE: 121000 86.6753 12.4129 -97.838 -14.7008 -161.822 97.253 127.134 83.2317 201.427 PRESSAVG: 121000 -15.1554 -10.1651 8.95323 -10.1651 -16.3026 -4.03336 8.95322 -4.03338 52.7974 GPRESSAVG: 121000 -15.0204 -10.0417 8.80121 -10.3478 -16.4702 -3.93011 9.13655 -4.4702 52.8006 TIMING: 121000 CPU: 316.921, 0.00263446/step Wall: 316.921, 0.00263446/step, 7.2294 hours remaining, 205.164062 MB of memory in use. ENERGY: 121000 659.7206 1918.8916 1870.3939 107.7873 -212781.6961 18158.8151 0.0000 0.0000 34509.7880 -155556.2995 298.7539 -190066.0875 -155461.3935 299.4802 9.8036 42.0932 563352.4876 7.1131 7.1034 PRESSURE: 122000 -11.8044 3.19045 173.511 3.19033 -192.981 35.0663 173.51 35.0672 -190.318 GPRESSURE: 122000 29.6867 41.6064 203.277 2.30352 -133.112 70.2956 149.308 97.1236 -206.808 PRESSAVG: 122000 0.700029 -1.59523 21.4502 -1.59519 1.35979 -15.89 21.4502 -15.89 3.73341 GPRESSAVG: 122000 0.460968 -1.88507 21.7156 -1.69871 1.46124 -16.326 21.3935 -15.6947 3.99275 TIMING: 122000 CPU: 319.521, 0.00260036/step Wall: 319.521, 0.00260036/step, 7.13511 hours remaining, 205.351562 MB of memory in use. ENERGY: 122000 642.2588 1870.9337 1873.5722 97.9025 -212912.9917 17918.7112 0.0000 0.0000 34595.5242 -155914.0891 299.4961 -190509.6133 -155818.4911 299.3121 -131.7014 -103.4110 561965.5626 1.9311 1.9717 PRESSURE: 123000 -317.867 -31.2162 144.193 -31.2151 -261.067 41.4474 144.194 41.447 -337.931 GPRESSURE: 123000 -263.742 80.0362 137.068 -176.873 -279.578 84.8587 89.1208 -4.43846 -291.904 PRESSAVG: 123000 11.9649 -4.49527 3.90269 -4.49528 -21.8279 11.4054 3.90269 11.4054 -10.9129 GPRESSAVG: 123000 12.4679 -4.41135 4.05613 -4.44801 -21.9271 11.0115 3.69293 11.9679 -11.4355 TIMING: 123000 CPU: 322.12, 0.00259893/step Wall: 322.12, 0.00259893/step, 7.13045 hours remaining, 205.593750 MB of memory in use. ENERGY: 123000 654.0687 1921.7825 1850.9470 105.4666 -213023.5994 17962.4527 0.0000 0.0000 34504.1259 -156024.7559 298.7049 -190528.8818 -155921.4267 298.2550 -305.6217 -278.4080 563863.9424 -6.9253 -6.9649 PRESSURE: 124000 -55.9279 -24.1359 -26.5084 -24.1361 -446.495 95.3593 -26.5084 95.3596 -55.774 GPRESSURE: 124000 -71.9825 -73.5514 40.4011 6.66686 -360.31 4.2554 -58.5311 95.4647 -25.9159 PRESSAVG: 124000 17.0632 -27.1142 -24.8893 -27.1142 -23.5844 47.6979 -24.8893 47.6979 10.693 GPRESSAVG: 124000 16.9738 -27.1982 -25.0147 -26.5221 -23.5408 47.9777 -24.8912 47.1089 10.9061 TIMING: 124000 CPU: 324.728, 0.00260793/step Wall: 324.728, 0.00260793/step, 7.15441 hours remaining, 205.621094 MB of memory in use. ENERGY: 124000 629.3652 1893.3136 1866.7719 116.9808 -212732.8077 17925.8921 0.0000 0.0000 34277.6161 -156022.8680 296.7440 -190300.4841 -155937.3161 298.6557 -186.0655 -152.7362 563554.3395 1.3906 1.4464 LDB: ============= START OF LOAD BALANCING ============== 328.874 LDB: ============== END OF LOAD BALANCING =============== 328.874 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 328.875 LDB: ============= START OF LOAD BALANCING ============== 329.137 LDB: Largest compute 5787 load 0.024570 is 20.5% of average load 0.120142 LDB: Average compute 0.001363 is 1.1% of average load 0.120142 LDB: TIME 329.14 LOAD: AVG 0.120142 MAX 0.171776 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.238 MB LDB: TIME 329.14 LOAD: AVG 0.120142 MAX 0.171776 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.309 MB LDB: TIME 329.141 LOAD: AVG 0.120142 MAX 0.171776 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.309 MB LDB: ============== END OF LOAD BALANCING =============== 329.143 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 329.147 PRESSURE: 125000 42.5592 102.103 -95.8473 102.103 148.719 -1.90078 -95.8477 -1.90036 12.0448 GPRESSURE: 125000 132.992 81.6537 -127.306 100.416 127.456 32.1603 -91.8803 -2.20444 49.1206 PRESSAVG: 125000 31.2779 -20.5508 -14.8072 -20.5508 -11.361 13.988 -14.8072 13.9881 -8.06681 GPRESSAVG: 125000 31.1744 -20.5687 -15.101 -20.4284 -11.4037 13.8514 -14.6595 14.0998 -7.83931 TIMING: 125000 CPU: 327.346, 0.00261757/step Wall: 327.346, 0.00261757/step, 7.18013 hours remaining, 206.269531 MB of memory in use. ENERGY: 125000 632.5358 1838.6573 1850.9759 116.4411 -213272.9248 18337.5686 0.0000 0.0000 34644.5894 -155852.1568 299.9209 -190496.7462 -155755.7205 298.1921 67.7743 103.1895 562646.7478 3.9500 3.9771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126000 52.7987 85.8261 55.3621 85.8268 -76.7681 73.2064 55.3618 73.206 -228.49 GPRESSURE: 126000 69.3085 78.4109 40.7096 17.2089 26.5349 88.3693 -41.1964 67.6609 -252.44 PRESSAVG: 126000 28.5632 -0.773956 5.56948 -0.773929 8.41103 -4.45533 5.56951 -4.45534 -34.9648 GPRESSAVG: 126000 28.5435 -0.670046 5.45928 -1.15032 8.39562 -4.41386 5.69758 -4.33597 -35.1783 TIMING: 126000 CPU: 329.966, 0.00262026/step Wall: 329.966, 0.00262026/step, 7.18679 hours remaining, 206.394531 MB of memory in use. ENERGY: 126000 656.3061 1912.5797 1828.7215 103.2962 -212882.8961 18007.6473 0.0000 0.0000 34634.4475 -155739.8977 299.8331 -190374.3453 -155652.0214 299.1356 -84.1531 -52.1990 561952.3853 0.6698 0.5869 PRESSURE: 127000 -11.7545 -4.72083 -154.247 -4.71959 -139.835 21.0354 -154.247 21.0352 85.991 GPRESSURE: 127000 16.3765 -54.6029 -193.743 -96.7749 -84.5915 2.11105 -152.813 8.95166 114.164 PRESSAVG: 127000 -11.4876 -14.6258 10.3188 -14.6258 29.1282 21.8102 10.3188 21.8101 -4.94312 GPRESSAVG: 127000 -11.3718 -14.6788 10.2924 -14.4265 29.1392 21.8782 10.3558 22.0946 -4.99988 TIMING: 127000 CPU: 332.575, 0.00260906/step Wall: 332.575, 0.00260906/step, 7.15535 hours remaining, 206.722656 MB of memory in use. ENERGY: 127000 634.6794 1916.8786 1852.6322 102.0107 -212505.2849 18030.4957 0.0000 0.0000 34361.8461 -155606.7421 297.4731 -189968.5883 -155513.7643 299.1299 -21.8662 15.3164 563223.8622 4.2325 4.2558 PRESSURE: 128000 -78.5871 8.59471 26.9371 8.59473 -276.25 -62.5917 26.9364 -62.5922 -156.318 GPRESSURE: 128000 -35.2499 -21.3779 24.1058 64.3931 -248.609 -157.594 57.5184 -49.5541 -134.369 PRESSAVG: 128000 -2.29947 18.304 4.02335 18.3039 25.6087 -8.71014 4.02333 -8.71013 0.0034119 GPRESSAVG: 128000 -2.37399 18.6398 3.98396 18.4182 25.8088 -9.28106 4.37476 -8.71294 0.194404 TIMING: 128000 CPU: 335.183, 0.00260772/step Wall: 335.183, 0.00260772/step, 7.15096 hours remaining, 206.722656 MB of memory in use. ENERGY: 128000 662.0759 1908.7932 1838.9146 113.8132 -212676.6838 17847.1049 0.0000 0.0000 34399.0178 -155906.9642 297.7949 -190305.9820 -155808.9994 299.1052 -170.3848 -139.4096 562164.7301 7.7709 7.8764 LDB: ============= START OF LOAD BALANCING ============== 339.328 LDB: ============== END OF LOAD BALANCING =============== 339.328 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 339.329 LDB: ============= START OF LOAD BALANCING ============== 339.59 LDB: Largest compute 5788 load 0.022355 is 18.6% of average load 0.120090 LDB: Average compute 0.001368 is 1.1% of average load 0.120090 LDB: TIME 339.594 LOAD: AVG 0.12009 MAX 0.174731 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 204.934 MB LDB: TIME 339.594 LOAD: AVG 0.12009 MAX 0.174731 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.934 MB LDB: TIME 339.594 LOAD: AVG 0.12009 MAX 0.174731 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 339.596 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 339.6 PRESSURE: 129000 -127.529 -107.995 -60.2798 -107.996 -217.146 92.3123 -60.2786 92.3131 34.1243 GPRESSURE: 129000 -132.74 -96.8995 -80.2924 -140.453 -160.499 78.2647 -36.4212 66.7617 94.2245 PRESSAVG: 129000 6.73289 -3.84938 -0.0415805 -3.84942 25.3914 -18.8476 -0.0415435 -18.8476 -41.4355 GPRESSAVG: 129000 6.75426 -4.08715 0.0594484 -4.13086 25.3109 -18.3726 -0.475925 -18.9092 -41.3431 TIMING: 129000 CPU: 337.797, 0.00261454/step Wall: 337.797, 0.00261454/step, 7.16892 hours remaining, 206.484375 MB of memory in use. ENERGY: 129000 644.0195 1903.4934 1860.3671 103.1177 -213184.3014 18018.6699 0.0000 0.0000 34573.3320 -156081.3019 299.3040 -190654.6339 -155986.7246 298.4952 -103.5167 -66.3382 561249.3502 -3.1037 -3.0927 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 130000 -83.6119 150.154 22.2642 150.154 64.5748 43.5822 22.2656 43.5812 -94.4738 GPRESSURE: 130000 -40.6781 119.859 13.5706 136.763 100.76 13.0598 -15.4327 67.5352 -73.6237 PRESSAVG: 130000 10.5364 27.1465 -15.7946 27.1465 10.7804 -17.0278 -15.7945 -17.0278 -2.21026 GPRESSAVG: 130000 10.3828 27.2014 -15.6095 27.3472 10.9238 -16.9113 -16.1373 -16.8772 -2.17094 TIMING: 130000 CPU: 340.497, 0.00269906/step Wall: 340.497, 0.00269906/step, 7.39993 hours remaining, 206.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130000 635.9762 1920.2493 1857.9042 100.9357 -213216.1079 18165.9263 0.0000 0.0000 34458.7000 -156076.4162 298.3116 -190535.1163 -155984.4243 298.0532 -37.8370 -4.5138 561933.5573 6.3688 6.3785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 PRESSURE: 131000 -42.4799 158.274 -107.387 158.273 45.0399 9.69115 -107.386 9.69112 38.7636 GPRESSURE: 131000 10.8065 152.597 -64.792 159.339 33.5145 7.13658 -106.455 -91.2546 102.321 PRESSAVG: 131000 -5.2157 5.28679 4.39836 5.28679 -28.3331 -6.44163 4.39836 -6.44158 35.9746 GPRESSAVG: 131000 -4.90201 5.10304 3.91428 4.97833 -28.3488 -7.03931 4.85391 -6.25812 35.9011 TIMING: 131000 CPU: 343.095, 0.00259891/step Wall: 343.095, 0.00259891/step, 7.12463 hours remaining, 206.886719 MB of memory in use. ENERGY: 131000 621.0801 1869.3072 1868.6078 114.1088 -212834.4076 18211.8684 0.0000 0.0000 34448.5134 -155700.9219 298.2234 -190149.4353 -155601.9582 298.4083 13.7745 48.8806 562223.3067 0.8086 0.8834 PRESSURE: 132000 84.6297 -68.6195 14.6473 -68.6194 -255.916 -16.5827 14.6471 -16.5819 -104.843 GPRESSURE: 132000 114.902 -56.1642 -37.8871 -163.787 -259.589 -6.2312 81.2292 -40.5167 -36.536 PRESSAVG: 132000 -1.22488 -6.67109 7.57973 -6.67108 -0.434764 -34.7238 7.57977 -34.7237 -15.1583 GPRESSAVG: 132000 -1.23278 -6.17777 7.6386 -7.05874 -0.161591 -34.0876 7.4841 -34.5549 -15.2591 TIMING: 132000 CPU: 345.701, 0.00260537/step Wall: 345.701, 0.00260537/step, 7.14161 hours remaining, 206.886719 MB of memory in use. ENERGY: 132000 654.2892 1850.4845 1870.6807 110.6260 -212969.8318 17974.3102 0.0000 0.0000 34867.2197 -155642.2215 301.8482 -190509.4412 -155547.4966 299.4999 -92.0431 -60.4078 561568.1061 -5.6060 -5.5512 LDB: ============= START OF LOAD BALANCING ============== 349.847 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 349.848 LDB: =============== DONE WITH MIGRATION ================ 349.849 LDB: ============= START OF LOAD BALANCING ============== 350.11 LDB: Largest compute 5788 load 0.022739 is 18.9% of average load 0.120073 LDB: Average compute 0.001364 is 1.1% of average load 0.120073 LDB: TIME 350.113 LOAD: AVG 0.120073 MAX 0.173598 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 205.527 MB LDB: TIME 350.114 LOAD: AVG 0.120073 MAX 0.173598 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.773 MB LDB: TIME 350.114 LOAD: AVG 0.120073 MAX 0.173598 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.773 MB LDB: ============== END OF LOAD BALANCING =============== 350.116 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 350.12 PRESSURE: 133000 -62.8932 -6.61597 12.267 -6.61572 -43.2657 -3.59482 12.2677 -3.5945 -105.31 GPRESSURE: 133000 -35.0466 -36.3515 30.6617 20.2161 -10.9352 31.8578 22.2789 3.53296 -75.4702 PRESSAVG: 133000 -4.19773 18.0783 6.88092 18.0782 2.79836 -13.0714 6.88093 -13.0714 24.5682 GPRESSAVG: 133000 -4.23007 17.9129 6.75139 18.4644 2.71296 -13.255 7.09171 -13.3722 24.6565 TIMING: 133000 CPU: 348.32, 0.00261894/step Wall: 348.32, 0.00261894/step, 7.17808 hours remaining, 205.324219 MB of memory in use. ENERGY: 133000 707.0287 1934.2308 1837.4519 115.4314 -213193.5393 18450.3779 0.0000 0.0000 34340.4712 -155808.5475 297.2881 -190149.0187 -155719.2244 299.3193 -70.4897 -40.4840 563391.9731 7.7229 7.7131 PRESSURE: 134000 223.767 -74.6726 -3.5984 -74.6728 188.296 -134.458 -3.59949 -134.458 -133.843 GPRESSURE: 134000 280.002 -45.6227 -131.851 -140.743 221.738 -129.575 87.1692 -119.972 -120.738 PRESSAVG: 134000 -23.8694 0.538266 31.1643 0.538311 5.33666 -9.90151 31.1643 -9.90155 11.4698 GPRESSAVG: 134000 -23.8815 0.508196 31.1892 0.388481 5.79648 -9.98215 31.1132 -9.62208 11.074 TIMING: 134000 CPU: 350.922, 0.00260228/step Wall: 350.922, 0.00260228/step, 7.1317 hours remaining, 205.332031 MB of memory in use. ENERGY: 134000 604.9249 1847.2639 1892.8498 112.0741 -212875.4022 18175.1224 0.0000 0.0000 34438.4722 -155804.6950 298.1365 -190243.1672 -155709.7187 298.0867 92.7401 127.0008 562322.3195 -2.3543 -2.3370 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 135000 -187.532 -128.679 20.0275 -128.678 -229.886 105.13 20.0273 105.131 -64.4956 GPRESSURE: 135000 -165.471 -154.512 24.2759 -101.546 -151.754 65.1083 4.43881 75.6896 -65.9984 PRESSAVG: 135000 -10.0747 2.41565 -5.09299 2.41564 4.00254 23.2526 -5.093 23.2526 5.34889 GPRESSAVG: 135000 -10.1068 2.1663 -4.43189 2.55078 3.81039 22.9975 -5.36137 22.9977 5.7455 TIMING: 135000 CPU: 353.541, 0.00261855/step Wall: 353.541, 0.00261855/step, 7.17555 hours remaining, 205.535156 MB of memory in use. ENERGY: 135000 624.8570 1901.4998 1863.1083 108.6029 -212598.5330 17869.8505 0.0000 0.0000 34416.4381 -155814.1763 297.9457 -190230.6145 -155722.3633 298.5987 -160.6377 -127.7411 562098.3538 -0.2411 -0.1836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 PRESSURE: 136000 -179.278 37.6867 -132.696 37.6868 -255.079 169.831 -132.697 169.831 -283.76 GPRESSURE: 136000 -128.18 95.2686 -173.685 -32.3832 -206.959 177.018 -58.5011 229.358 -284.893 PRESSAVG: 136000 53.6668 6.10939 6.18351 6.1094 -0.927126 1.21419 6.18354 1.21417 -25.3283 GPRESSAVG: 136000 53.9384 6.51897 5.99058 5.76171 -0.863427 1.6915 6.47033 1.57644 -25.4501 TIMING: 136000 CPU: 356.149, 0.00260838/step Wall: 356.149, 0.00260838/step, 7.14696 hours remaining, 205.535156 MB of memory in use. ENERGY: 136000 658.5642 1840.7202 1863.2079 98.6777 -212859.7305 18040.2428 0.0000 0.0000 34557.4840 -155800.8338 299.1668 -190358.3178 -155699.3396 298.8906 -239.3725 -206.6771 561459.4032 9.1371 9.2083 LDB: ============= START OF LOAD BALANCING ============== 360.294 LDB: ============== END OF LOAD BALANCING =============== 360.294 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 360.295 LDB: ============= START OF LOAD BALANCING ============== 360.557 LDB: Largest compute 5788 load 0.022885 is 19.1% of average load 0.120025 LDB: Average compute 0.001366 is 1.1% of average load 0.120025 LDB: TIME 360.561 LOAD: AVG 0.120025 MAX 0.172466 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 205.848 MB LDB: TIME 360.561 LOAD: AVG 0.120025 MAX 0.172466 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.848 MB LDB: TIME 360.561 LOAD: AVG 0.120025 MAX 0.172466 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 360.563 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 360.567 PRESSURE: 137000 -79.8881 -43.7736 -51.799 -43.7746 15.333 -87.4175 -51.7998 -87.417 -104.683 GPRESSURE: 137000 -17.4257 -149.262 -11.4457 -12.1878 32.1438 -31.6191 -17.1543 -139.065 -91.5303 PRESSAVG: 137000 -21.1475 4.1699 20.536 4.16992 -10.1605 -2.61281 20.536 -2.61282 31.2323 GPRESSAVG: 137000 -21.2932 4.13245 20.582 4.22811 -10.1441 -2.98455 20.2595 -2.83433 31.1589 TIMING: 137000 CPU: 358.771, 0.00262177/step Wall: 358.771, 0.00262177/step, 7.18293 hours remaining, 206.617188 MB of memory in use. ENERGY: 137000 662.3709 1862.6446 1875.2935 102.5150 -212714.1404 18272.4364 0.0000 0.0000 34557.5083 -155381.3717 299.1670 -189938.8800 -155285.1318 299.6024 -56.4126 -25.6041 564305.6150 -0.0252 -0.0928 PRESSURE: 138000 -67.6261 -91.939 -113.061 -91.9398 123.412 78.1273 -113.061 78.1268 276.369 GPRESSURE: 138000 -64.6349 -16.621 -117.302 -115.72 213.945 85.0266 -37.2021 111.078 280.183 PRESSAVG: 138000 15.4784 5.66774 33.8716 5.66776 7.87283 -26.6414 33.8716 -26.6414 -24.0117 GPRESSAVG: 138000 15.1019 5.74065 34.0874 5.80304 8.19725 -26.5104 34.3537 -27.029 -24.0054 TIMING: 138000 CPU: 361.374, 0.0026036/step Wall: 361.374, 0.0026036/step, 7.13243 hours remaining, 207.222656 MB of memory in use. ENERGY: 138000 622.6085 1862.3409 1873.8405 105.2598 -212636.6279 18093.7409 0.0000 0.0000 34468.0145 -155610.8230 298.3923 -190078.8375 -155520.8460 299.9126 110.7185 143.1645 561278.1732 -0.2202 -0.2354 PRESSURE: 139000 111.476 -56.5307 -5.0033 -56.5309 22.7564 102.323 -5.00413 102.325 495.162 GPRESSURE: 139000 117.77 -123.409 -15.7854 -22.4841 129.244 89.1209 -13.8953 190.52 489.735 PRESSAVG: 139000 -10.7555 -10.1562 25.1047 -10.1562 2.10439 -16.8762 25.1047 -16.8762 4.93662 GPRESSAVG: 139000 -10.5494 -10.0622 24.6299 -10.1805 1.95518 -16.8623 25.0239 -16.5638 5.00196 TIMING: 139000 CPU: 363.981, 0.00260697/step Wall: 363.981, 0.00260697/step, 7.14093 hours remaining, 207.222656 MB of memory in use. ENERGY: 139000 628.7926 1897.3579 1891.4015 101.2427 -213003.8094 18428.8307 0.0000 0.0000 34717.6733 -155338.5108 300.5536 -190056.1841 -155243.4317 300.2944 209.7983 245.5830 561629.9618 -1.2382 -1.1974 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 140000 -184.025 30.1817 74.9282 30.1822 67.5422 -171.474 74.9292 -171.473 132.026 GPRESSURE: 140000 -114.741 -29.6004 31.6129 1.0205 78.2739 -98.6599 -8.8715 -163.987 149.826 PRESSAVG: 140000 24.4866 2.49857 -4.47553 2.4986 -4.22238 17.8708 -4.47556 17.8708 -8.12685 GPRESSAVG: 140000 24.4396 2.40141 -3.81866 2.35242 -4.38084 18.0457 -4.95223 17.8029 -7.98356 TIMING: 140000 CPU: 366.605, 0.00262357/step Wall: 366.605, 0.00262357/step, 7.18568 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140000 656.5249 1890.5416 1852.5382 96.1896 -212921.2300 18267.4082 0.0000 0.0000 34651.2741 -155506.7534 299.9787 -190158.0275 -155413.5874 300.1384 5.1808 37.7864 561211.6193 4.0458 4.0251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 LDB: ============= START OF LOAD BALANCING ============== 370.751 LDB: ============== END OF LOAD BALANCING =============== 370.752 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 370.753 LDB: ============= START OF LOAD BALANCING ============== 371.014 LDB: Largest compute 5788 load 0.023865 is 19.9% of average load 0.120002 LDB: Average compute 0.001369 is 1.1% of average load 0.120002 LDB: TIME 371.018 LOAD: AVG 0.120002 MAX 0.170907 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.512 MB LDB: TIME 371.018 LOAD: AVG 0.120002 MAX 0.170907 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: TIME 371.018 LOAD: AVG 0.120002 MAX 0.170907 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: ============== END OF LOAD BALANCING =============== 371.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 371.024 PRESSURE: 141000 184.703 66.8009 -54.285 66.8019 5.98106 12.2412 -54.2858 12.2434 372.075 GPRESSURE: 141000 245.496 8.64644 57.2345 75.3869 37.7944 -30.1627 -132.18 46.9666 383.932 PRESSAVG: 141000 -20.9991 10.7658 -9.79788 10.7658 5.52029 4.89277 -9.79787 4.89275 35.0828 GPRESSAVG: 141000 -20.8483 10.6022 -10.046 10.8606 5.12658 4.78601 -9.63841 5.11127 35.419 TIMING: 141000 CPU: 369.226, 0.00262138/step Wall: 369.226, 0.00262138/step, 7.17893 hours remaining, 206.343750 MB of memory in use. ENERGY: 141000 624.1016 1913.2807 1861.1636 93.2628 -213141.9805 18432.7604 0.0000 0.0000 34835.4265 -155381.9849 301.5730 -190217.4114 -155288.1003 299.9998 187.5862 222.4075 560282.0781 6.5347 6.5658 PRESSURE: 142000 -77.1569 -91.0613 -131.781 -91.0612 -152.983 -20.3402 -131.781 -20.3391 -224.777 GPRESSURE: 142000 -19.0841 -91.0628 -246.919 -37.9187 -131.77 39.9523 -26.7039 -110.312 -204.464 PRESSAVG: 142000 5.79325 10.1536 21.5867 10.1536 -14.3215 -14.4353 21.5867 -14.4353 11.1944 GPRESSAVG: 142000 5.66792 10.1073 21.7883 10.5371 -13.5747 -14.6646 21.4919 -14.5197 10.8427 TIMING: 142000 CPU: 371.832, 0.00260543/step Wall: 371.832, 0.00260543/step, 7.13455 hours remaining, 206.546875 MB of memory in use. ENERGY: 142000 651.5370 1823.2122 1885.2326 102.8141 -212710.1877 18028.3348 0.0000 0.0000 34578.9923 -155640.0647 299.3530 -190219.0570 -155545.2588 299.7735 -151.6389 -118.4393 561474.0914 0.8887 0.9786 PRESSURE: 143000 208.655 -81.3936 -10.7225 -81.3934 151.143 -94.7632 -10.723 -94.7632 61.2892 GPRESSURE: 143000 267.62 -14.6072 74.8988 -83.162 164.747 -85.1823 -12.608 -162.5 85.7489 PRESSAVG: 143000 16.3769 -24.4733 -13.9287 -24.4733 15.1061 14.3128 -13.9287 14.3129 -22.3026 GPRESSAVG: 143000 16.6856 -24.0572 -14.118 -24.4211 14.9425 14.8406 -13.9007 13.801 -22.1818 TIMING: 143000 CPU: 374.429, 0.00259777/step Wall: 374.429, 0.00259777/step, 7.11284 hours remaining, 206.546875 MB of memory in use. ENERGY: 143000 638.7364 1856.7961 1882.8813 108.1074 -213375.3809 18341.6319 0.0000 0.0000 34712.0145 -155835.2134 300.5046 -190547.2279 -155747.9824 299.3835 140.3624 172.7051 558354.1372 3.0602 3.1488 PRESSURE: 144000 -154.755 -0.991119 -218.235 -0.990575 -52.2529 -28.6321 -218.236 -28.6326 -11.6959 GPRESSURE: 144000 -97.454 -23.6658 -188.183 18.2639 -19.5447 -105.243 -181.917 -21.2077 1.65165 PRESSAVG: 144000 6.08337 -0.352735 -29.6971 -0.352776 -28.256 16.0679 -29.6971 16.068 21.927 GPRESSAVG: 144000 5.98293 -0.857714 -29.7555 -0.316375 -28.3859 15.5289 -29.9257 16.8788 22.1312 TIMING: 144000 CPU: 377.025, 0.00259511/step Wall: 377.025, 0.00259511/step, 7.10484 hours remaining, 206.546875 MB of memory in use. ENERGY: 144000 611.4415 1837.2213 1863.0213 101.8372 -212586.2498 17846.5344 0.0000 0.0000 34441.3268 -155884.8674 298.1612 -190326.1942 -155794.8221 298.3902 -72.9011 -38.4490 561426.2534 -0.0819 -0.0906 LDB: ============= START OF LOAD BALANCING ============== 381.171 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 381.171 LDB: =============== DONE WITH MIGRATION ================ 381.173 LDB: ============= START OF LOAD BALANCING ============== 381.433 LDB: Largest compute 5787 load 0.024053 is 20.0% of average load 0.120050 LDB: Average compute 0.001375 is 1.1% of average load 0.120050 LDB: TIME 381.437 LOAD: AVG 0.12005 MAX 0.170913 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.828 MB LDB: TIME 381.437 LOAD: AVG 0.12005 MAX 0.170913 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.828 MB LDB: TIME 381.437 LOAD: AVG 0.12005 MAX 0.170913 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.828 MB LDB: ============== END OF LOAD BALANCING =============== 381.439 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 381.443 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 145000 308.483 -62.6182 -39.4546 -62.6178 89.3362 81.1092 -39.4556 81.1073 286.482 GPRESSURE: 145000 370.078 71.742 -97.7957 -106.26 105.281 79.8203 -4.96477 115.546 314.91 PRESSAVG: 145000 13.5231 22.1762 9.27291 22.1762 -31.8748 -10.2997 9.27288 -10.2997 15.5344 GPRESSAVG: 145000 13.4002 22.6952 8.7222 22.0615 -31.7007 -10.0834 9.20888 -10.5201 15.5262 TIMING: 145000 CPU: 380.708, 0.003683/step Wall: 380.708, 0.003683/step, 10.0822 hours remaining, 207.117188 MB of memory in use. ENERGY: 145000 603.0902 1869.1378 1848.8206 110.7770 -213113.2886 18419.5683 0.0000 0.0000 34454.2670 -155807.6278 298.2732 -190261.8947 -155711.2077 298.3467 228.1005 263.4230 561462.8440 -0.9391 -0.9248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 PRESSURE: 146000 26.3679 -102.054 -35.5646 -102.054 -188.974 -139.73 -35.5642 -139.73 -62.823 GPRESSURE: 146000 -4.54876 -111.168 4.68642 -75.5319 -106.751 -118.426 -52.9247 -130.225 -11.7712 PRESSAVG: 146000 -0.713279 39.4988 -10.9088 39.4987 -1.87034 4.89254 -10.9088 4.89255 -9.14109 GPRESSAVG: 146000 -0.490173 39.5406 -10.6136 39.5208 -2.05608 4.75236 -11.0923 5.2102 -9.20184 TIMING: 146000 CPU: 383.355, 0.00264756/step Wall: 383.355, 0.00264756/step, 7.24697 hours remaining, 207.117188 MB of memory in use. ENERGY: 146000 643.4849 1859.7550 1888.0611 108.0040 -212759.0366 18042.4629 0.0000 0.0000 34444.9696 -155772.2992 298.1927 -190217.2688 -155674.9220 298.8407 -75.1429 -41.0237 563445.6773 -3.9082 -3.9160 PRESSURE: 147000 -44.0527 107.087 -25.4383 107.086 -256.572 -96.5001 -25.4387 -96.5011 -19.0807 GPRESSURE: 147000 -21.3536 31.4616 36.7369 163.159 -169.026 -61.6973 -4.93362 -2.9041 -34.7919 PRESSAVG: 147000 60.536 9.42474 0.891751 9.42475 -26.4202 -4.44941 0.891742 -4.44939 -13.6296 GPRESSAVG: 147000 60.6203 9.17271 1.16395 9.57183 -26.4935 -4.89156 1.03765 -4.53218 -13.5871 TIMING: 147000 CPU: 385.957, 0.00260186/step Wall: 385.957, 0.00260186/step, 7.12113 hours remaining, 207.117188 MB of memory in use. ENERGY: 147000 624.4578 1857.5926 1852.3955 112.9131 -212840.8465 18160.3683 0.0000 0.0000 34622.5381 -155610.5811 299.7300 -190233.1192 -155508.8266 299.2930 -106.5683 -75.0571 563006.2374 6.8287 6.8466 PRESSURE: 148000 180.053 19.2576 20.5577 19.2587 -215.947 -237.311 20.558 -237.31 -54.0855 GPRESSURE: 148000 238.276 -98.1034 57.6779 45.6727 -222.255 -204.334 5.54173 -307.416 -3.90121 PRESSAVG: 148000 59.3614 -13.7258 -1.11139 -13.7259 -27.2086 -34.8244 -1.11139 -34.8245 -16.45 GPRESSAVG: 148000 59.1916 -13.487 -1.22783 -14.4138 -27.3356 -34.1574 -1.11048 -35.3263 -16.0274 TIMING: 148000 CPU: 388.556, 0.00259888/step Wall: 388.556, 0.00259888/step, 7.11227 hours remaining, 207.117188 MB of memory in use. ENERGY: 148000 611.3131 1826.6199 1879.0585 115.1009 -212681.4672 18112.7218 0.0000 0.0000 34723.2333 -155413.4197 300.6017 -190136.6530 -155314.4381 299.4758 -29.9931 4.0397 562727.8329 5.2343 5.2762 LDB: ============= START OF LOAD BALANCING ============== 392.702 LDB: ============== END OF LOAD BALANCING =============== 392.702 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 392.704 LDB: ============= START OF LOAD BALANCING ============== 392.965 LDB: Largest compute 5788 load 0.024537 is 20.4% of average load 0.120045 LDB: Average compute 0.001369 is 1.1% of average load 0.120045 LDB: TIME 392.969 LOAD: AVG 0.120045 MAX 0.171583 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 392.969 LOAD: AVG 0.120045 MAX 0.171583 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: TIME 392.969 LOAD: AVG 0.120045 MAX 0.171583 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 392.971 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 392.975 PRESSURE: 149000 80.7071 177.06 -53.0254 177.06 -38.5078 20.402 -53.0254 20.4027 -182.138 GPRESSURE: 149000 120.838 188.112 -120.74 161.21 9.07419 15.788 64.4476 29.3506 -162.733 PRESSAVG: 149000 26.8098 -18.4291 -10.3619 -18.4291 -9.95811 9.07361 -10.362 9.07366 -19.4592 GPRESSAVG: 149000 26.8675 -18.5403 -10.3572 -18.1282 -9.91901 8.61445 -10.2925 9.43745 -19.6038 TIMING: 149000 CPU: 391.169, 0.00261317/step Wall: 391.169, 0.00261317/step, 7.15066 hours remaining, 207.300781 MB of memory in use. ENERGY: 149000 595.3818 1882.8284 1858.3755 121.9738 -212389.7629 17916.9884 0.0000 0.0000 34748.5463 -155265.6686 300.8208 -190014.2150 -155165.7865 300.0874 -46.6463 -10.9401 562649.0010 -0.8692 -0.8851 PRESSURE: 150000 -42.3152 52.8514 84.1702 52.8499 -196.255 -133.855 84.1713 -133.855 -193.599 GPRESSURE: 150000 -12.3662 -7.08403 61.137 59.2665 -200.1 -89.0936 64.1365 -151.588 -114.801 PRESSAVG: 150000 17.1675 22.6629 15.9832 22.663 0.123825 2.77867 15.9832 2.77867 -12.8981 GPRESSAVG: 150000 17.0487 22.0403 16.1586 22.7728 0.226165 2.97254 15.7994 2.55788 -12.9641 TIMING: 150000 CPU: 393.762, 0.00259306/step Wall: 393.762, 0.00259306/step, 7.0949 hours remaining, 207.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150000 636.3132 1890.8362 1842.2944 98.0632 -212762.8925 18134.1618 0.0000 0.0000 34811.7561 -155349.4676 301.3680 -190161.2237 -155251.5742 300.3115 -144.0563 -109.0892 563099.4319 1.4644 1.4369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151000 128.169 81.2321 -45.6092 81.2319 -134.948 -174.385 -45.6089 -174.385 -189.799 GPRESSURE: 151000 136.963 31.2807 -69.1631 89.2813 -107.886 -219.912 -55.4021 -135.292 -142.396 PRESSAVG: 151000 17.4294 5.5975 24.9625 5.59751 14.6834 -4.64453 24.9625 -4.64453 -13.4233 GPRESSAVG: 151000 17.61 6.0805 24.4696 5.54797 14.4071 -4.80744 25.0099 -4.41348 -13.3953 TIMING: 151000 CPU: 396.43, 0.00266811/step Wall: 396.43, 0.00266811/step, 7.29951 hours remaining, 207.503906 MB of memory in use. ENERGY: 151000 626.4456 1825.9122 1841.7414 106.0423 -212465.3889 17962.6217 0.0000 0.0000 34628.5047 -155474.1210 299.7816 -190102.6257 -155375.0798 300.2234 -65.5261 -37.7729 561259.7495 6.2298 6.2073 PRESSURE: 152000 -34.2937 -82.1635 -162.702 -82.1619 -153.889 5.9908 -162.703 5.99137 153.237 GPRESSURE: 152000 -31.9746 -42.2361 -55.9361 -110.043 -84.34 -4.12438 -189.136 -7.87053 187.01 PRESSAVG: 152000 1.26102 18.9972 -0.389681 18.9972 4.16797 -13.2965 -0.38968 -13.2965 2.68379 GPRESSAVG: 152000 1.31158 19.1891 -0.422051 18.5126 4.37285 -12.8468 -0.302104 -13.6072 2.6598 TIMING: 152000 CPU: 399.029, 0.00259847/step Wall: 399.029, 0.00259847/step, 7.10825 hours remaining, 207.503906 MB of memory in use. ENERGY: 152000 662.0004 1898.6841 1869.7763 102.2299 -212974.3178 18216.4942 0.0000 0.0000 34656.3165 -155568.8164 300.0224 -190225.1329 -155458.3977 299.7074 -11.6487 23.5652 562661.5092 2.7043 2.7814 LDB: ============= START OF LOAD BALANCING ============== 403.172 LDB: ============== END OF LOAD BALANCING =============== 403.172 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 403.173 LDB: ============= START OF LOAD BALANCING ============== 403.434 LDB: Largest compute 5787 load 0.023980 is 20.0% of average load 0.120064 LDB: Average compute 0.001376 is 1.1% of average load 0.120064 LDB: TIME 403.437 LOAD: AVG 0.120064 MAX 0.170931 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.105 MB LDB: TIME 403.438 LOAD: AVG 0.120064 MAX 0.170931 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 403.438 LOAD: AVG 0.120064 MAX 0.170931 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: ============== END OF LOAD BALANCING =============== 403.439 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 403.444 PRESSURE: 153000 -48.1081 63.1784 47.6239 63.1789 -194.413 -88.2468 47.6244 -88.2464 -9.51706 GPRESSURE: 153000 -8.59339 61.7386 86.5757 17.1025 -131.567 -53.5378 43.2682 -108.68 -25.9053 PRESSAVG: 153000 33.0426 -11.8478 -16.5549 -11.8478 -26.8558 34.1867 -16.5549 34.1867 -8.18626 GPRESSAVG: 153000 33.1311 -12.0077 -16.3975 -11.68 -26.7414 34.1163 -16.7105 34.3115 -8.28207 TIMING: 153000 CPU: 401.643, 0.00261388/step Wall: 401.643, 0.00261388/step, 7.14968 hours remaining, 207.179688 MB of memory in use. ENERGY: 153000 633.9536 1854.4992 1837.3908 119.9937 -212318.9806 17828.3946 0.0000 0.0000 34362.5749 -155682.1738 297.4795 -190044.7487 -155585.8111 299.3194 -84.0126 -55.3554 562819.9166 -0.6665 -0.6308 PRESSURE: 154000 66.2733 12.6373 132.965 12.6363 57.8596 3.56436 132.965 3.56469 132.268 GPRESSURE: 154000 118.918 -61.3794 125.852 -64.0569 47.1458 43.4134 35.4453 59.5505 188.93 PRESSAVG: 154000 -0.0159526 17.2562 7.77979 17.2562 28.5139 -11.4215 7.77979 -11.4215 0.133527 GPRESSAVG: 154000 -0.156091 17.1446 7.56133 17.2043 28.5905 -11.6933 8.35121 -11.1773 0.131282 TIMING: 154000 CPU: 404.241, 0.0025987/step Wall: 404.241, 0.0025987/step, 7.10743 hours remaining, 207.179688 MB of memory in use. ENERGY: 154000 628.6681 1855.1841 1884.0601 114.5447 -213243.7427 18330.0753 0.0000 0.0000 34418.4196 -156012.7909 297.9629 -190431.2105 -155918.7777 298.8025 85.4670 118.3312 560773.9169 9.5438 9.5219 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 155000 -231.093 52.4765 93.7864 52.4763 -251.143 -13.9648 93.7854 -13.9648 -100.096 GPRESSURE: 155000 -255.285 54.1554 120.698 86.1854 -166.782 -41.9589 20.6761 42.7235 -56.307 PRESSAVG: 155000 -45.5933 6.26199 5.9093 6.26203 -2.45334 31.6166 5.90927 31.6166 41.7749 GPRESSAVG: 155000 -45.677 6.45499 6.41633 6.44995 -2.34891 31.112 5.72181 31.8124 41.7845 TIMING: 155000 CPU: 406.854, 0.00261246/step Wall: 406.854, 0.00261246/step, 7.14436 hours remaining, 207.179688 MB of memory in use. ENERGY: 155000 641.7973 1866.9483 1874.2797 112.8419 -213471.8588 18266.6318 0.0000 0.0000 34624.1536 -156085.2062 299.7440 -190709.3597 -155990.7084 298.1403 -194.1106 -159.4578 562750.7851 -2.0906 -2.0805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 156000 -349.355 -167.903 27.8565 -167.904 -183.875 -35.6961 27.8564 -35.6962 -89.0723 GPRESSURE: 156000 -355.874 -180.535 65.5115 -125.825 -44.178 -131.715 53.0989 -77.2301 -127.529 PRESSAVG: 156000 -30.2024 -6.94329 -31.1623 -6.94329 26.0815 4.14739 -31.1623 4.14741 6.28545 GPRESSAVG: 156000 -30.1784 -7.19643 -31.4537 -6.62477 26.0544 4.69659 -31.0009 3.39552 6.3475 TIMING: 156000 CPU: 409.465, 0.00261112/step Wall: 409.465, 0.00261112/step, 7.13995 hours remaining, 207.179688 MB of memory in use. ENERGY: 156000 660.0841 1848.5637 1840.7295 94.9180 -213044.7765 18064.3289 0.0000 0.0000 34602.7558 -155933.3965 299.5587 -190536.1523 -155840.2389 298.4327 -207.4341 -175.8601 563393.8077 0.7215 0.7412 LDB: ============= START OF LOAD BALANCING ============== 413.611 LDB: ============== END OF LOAD BALANCING =============== 413.611 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 413.613 LDB: ============= START OF LOAD BALANCING ============== 413.876 LDB: Largest compute 5788 load 0.024431 is 20.3% of average load 0.120053 LDB: Average compute 0.001378 is 1.1% of average load 0.120053 LDB: TIME 413.879 LOAD: AVG 0.120053 MAX 0.169895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.34 MB LDB: TIME 413.88 LOAD: AVG 0.120053 MAX 0.169895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 413.88 LOAD: AVG 0.120053 MAX 0.169895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 413.882 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 413.886 PRESSURE: 157000 -62.1144 -126.812 45.9214 -126.811 56.0235 58.6548 45.9216 58.6553 36.881 GPRESSURE: 157000 25.5276 -97.4384 38.135 -109.348 62.316 70.4764 -8.31299 -40.3058 28.9272 PRESSAVG: 157000 0.999254 -2.88671 -3.21631 -2.8867 -5.09107 21.9993 -3.2163 21.9992 6.46827 GPRESSAVG: 157000 0.649862 -2.52669 -3.14983 -3.2848 -4.71332 21.6118 -3.76947 22.5347 6.21594 TIMING: 157000 CPU: 412.088, 0.00262308/step Wall: 412.088, 0.00262308/step, 7.17193 hours remaining, 207.414062 MB of memory in use. ENERGY: 157000 616.0919 1875.9313 1852.4558 103.5152 -213303.3150 18294.1442 0.0000 0.0000 34648.5876 -155912.5890 299.9555 -190561.1766 -155810.0503 298.5645 10.2634 38.9236 561840.4714 0.7922 0.7175 PRESSURE: 158000 -163.33 -180.881 -18.6103 -180.88 -31.8537 18.8428 -18.6088 18.8424 -153.901 GPRESSURE: 158000 -135.679 -79.0481 71.7339 -171.575 48.7695 168.742 -50.9715 -83.44 -172.583 PRESSAVG: 158000 36.8672 -12.3604 -42.2533 -12.3604 -41.2446 4.41116 -42.2533 4.41111 8.70031 GPRESSAVG: 158000 37.142 -12.6542 -41.9573 -12.2234 -41.7502 4.76054 -41.7744 4.065 8.71744 TIMING: 158000 CPU: 414.704, 0.00261562/step Wall: 414.704, 0.00261562/step, 7.15081 hours remaining, 207.617188 MB of memory in use. ENERGY: 158000 613.5101 1934.4045 1860.0023 119.7396 -213316.3941 18115.5699 0.0000 0.0000 34589.9119 -156083.2557 299.4475 -190673.1676 -155992.4691 298.3959 -116.3615 -86.4975 562789.7584 1.4410 1.3697 PRESSURE: 159000 146.143 131.133 52.5144 131.133 134.238 -55.0122 52.5146 -55.0109 -6.56356 GPRESSURE: 159000 127.881 61.5564 -11.0227 83.8713 203.35 -22.7479 80.0105 -49.8079 58.3251 PRESSAVG: 159000 11.1532 7.7203 -17.8253 7.72033 -13.5703 -5.18334 -17.8253 -5.18333 9.87312 GPRESSAVG: 159000 11.0442 7.18828 -17.9588 7.27005 -13.541 -5.48083 -18.1084 -4.80568 9.96653 TIMING: 159000 CPU: 417.307, 0.00260357/step Wall: 417.307, 0.00260357/step, 7.11715 hours remaining, 207.617188 MB of memory in use. ENERGY: 159000 622.9150 1898.3107 1873.5134 99.4833 -213124.2792 18294.6957 0.0000 0.0000 34365.8047 -155969.5566 297.5074 -190335.3613 -155877.7417 297.9915 91.2726 129.8522 562311.3424 2.4853 2.4899 PRESSURE: 160000 -21.4447 101.366 153.888 101.365 16.9563 45.1065 153.887 45.1074 -157.658 GPRESSURE: 160000 23.1376 4.6102 118.307 135.438 -4.61674 65.871 85.6546 41.9155 -87.2698 PRESSAVG: 160000 -7.13106 17.1001 -10.3066 17.1001 -15.5179 0.117876 -10.3066 0.117868 25.6841 GPRESSAVG: 160000 -7.14489 17.2668 -10.7207 17.3032 -15.4157 0.546779 -9.70055 -0.168111 25.7181 TIMING: 160000 CPU: 419.906, 0.00259922/step Wall: 419.906, 0.00259922/step, 7.10455 hours remaining, 207.617188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160000 678.0325 1903.0435 1896.7764 111.4424 -213242.5261 18432.9995 0.0000 0.0000 34457.9400 -155762.2918 298.3050 -190220.2318 -155667.5975 298.4869 -54.0489 -22.9163 564034.2355 1.0117 1.0525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 424.113 LDB: ============== END OF LOAD BALANCING =============== 424.114 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 424.115 LDB: ============= START OF LOAD BALANCING ============== 424.376 LDB: Largest compute 5788 load 0.024634 is 20.5% of average load 0.120073 LDB: Average compute 0.001372 is 1.1% of average load 0.120073 LDB: TIME 424.379 LOAD: AVG 0.120073 MAX 0.171263 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.422 MB LDB: TIME 424.38 LOAD: AVG 0.120073 MAX 0.171263 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.492 MB LDB: TIME 424.38 LOAD: AVG 0.120073 MAX 0.171263 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.492 MB LDB: ============== END OF LOAD BALANCING =============== 424.381 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 424.386 PRESSURE: 161000 -58.0057 85.8839 110.585 85.8841 -111.126 48.629 110.585 48.6307 -122.467 GPRESSURE: 161000 -21.1145 47.426 95.7539 85.3917 -74.6712 57.3521 76.9773 108.086 -92.435 PRESSAVG: 161000 4.72036 8.33005 32.9034 8.33006 -10.2209 -26.7202 32.9034 -26.7202 11.3175 GPRESSAVG: 161000 4.74183 8.88871 32.8177 8.12352 -10.11 -27.1882 32.8836 -26.5602 11.1446 TIMING: 161000 CPU: 422.58, 0.00267366/step Wall: 422.58, 0.00267366/step, 7.30725 hours remaining, 207.230469 MB of memory in use. ENERGY: 161000 672.5855 1886.8973 1861.7466 113.6260 -212670.5194 18069.6399 0.0000 0.0000 34617.2314 -155448.7928 299.6840 -190066.0242 -155357.3071 299.5378 -97.1993 -62.7402 562656.5399 1.9390 1.9255 PRESSURE: 162000 18.2246 192.01 144.25 192.01 214.327 -100.693 144.251 -100.692 -261.026 GPRESSURE: 162000 -1.50391 241.418 158.285 178.964 256.88 -110.554 160.284 -34.1663 -186.932 PRESSAVG: 162000 35.6809 16.6103 -36.4158 16.6102 -40.551 -2.30343 -36.4157 -2.30342 -5.91085 GPRESSAVG: 162000 35.6573 16.1987 -35.8378 16.6874 -40.6129 -2.08041 -37.0417 -2.70004 -5.84811 TIMING: 162000 CPU: 425.181, 0.0026011/step Wall: 425.181, 0.0026011/step, 7.10824 hours remaining, 207.230469 MB of memory in use. ENERGY: 162000 661.3176 1843.3779 1888.1385 106.1009 -212869.4134 18139.5705 0.0000 0.0000 34413.8350 -155817.0729 297.9232 -190230.9079 -155721.5394 299.3840 -9.4914 22.8148 561864.3497 -3.5937 -3.6012 PRESSURE: 163000 -256.941 -28.276 63.2275 -28.2754 -276.798 -107.414 63.2289 -107.414 -38.1468 GPRESSURE: 163000 -179.033 -105.95 90.8014 -25.5086 -295.075 -151.55 11.4032 -70.8219 -0.0276291 PRESSAVG: 163000 33.9148 14.1062 -9.0805 14.1062 -7.7561 -4.48465 -9.08051 -4.48459 -19.303 GPRESSAVG: 163000 34.1147 13.9556 -9.31018 14.2636 -7.54196 -4.7814 -8.75499 -4.31006 -19.6495 TIMING: 163000 CPU: 427.777, 0.00259563/step Wall: 427.777, 0.00259563/step, 7.09256 hours remaining, 207.230469 MB of memory in use. ENERGY: 163000 626.0816 1890.8615 1873.0182 112.0039 -212656.9838 17889.9302 0.0000 0.0000 34357.5032 -155907.5853 297.4355 -190265.0885 -155822.3741 299.2099 -190.6284 -158.0451 562478.8859 2.2852 2.3077 PRESSURE: 164000 106.776 85.506 -36.1424 85.5054 236.449 169.743 -36.1433 169.743 202.632 GPRESSURE: 164000 135.031 66.4739 -20.8257 170.215 302.453 85.0682 37.0175 209.511 206.213 PRESSAVG: 164000 1.04898 2.32033 3.58679 2.32029 -15.7708 -0.9808 3.58677 -0.9808 7.55694 GPRESSAVG: 164000 0.819422 2.48974 2.99782 2.04616 -15.9049 -0.715515 3.50849 -1.19076 7.82157 TIMING: 164000 CPU: 430.376, 0.00259966/step Wall: 430.376, 0.00259966/step, 7.10284 hours remaining, 207.230469 MB of memory in use. ENERGY: 164000 656.3255 1852.8322 1853.5127 116.6372 -213100.1037 18389.3983 0.0000 0.0000 34774.5145 -155456.8832 301.0456 -190231.3977 -155362.1264 298.9109 181.9521 214.5656 562005.8910 -2.3883 -2.4213 LDB: ============= START OF LOAD BALANCING ============== 434.52 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 434.52 LDB: =============== DONE WITH MIGRATION ================ 434.522 LDB: ============= START OF LOAD BALANCING ============== 434.782 LDB: Largest compute 5787 load 0.024000 is 20.0% of average load 0.119973 LDB: Average compute 0.001374 is 1.1% of average load 0.119973 LDB: TIME 434.786 LOAD: AVG 0.119973 MAX 0.171197 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.105 MB LDB: TIME 434.786 LOAD: AVG 0.119973 MAX 0.171197 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: TIME 434.786 LOAD: AVG 0.119973 MAX 0.171197 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: ============== END OF LOAD BALANCING =============== 434.788 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 434.792 PRESSURE: 165000 -348.401 -108.567 -26.6974 -108.566 -163.07 108.064 -26.6963 108.064 113.828 GPRESSURE: 165000 -351.342 -104.244 -0.22554 -94.391 -134.649 144.111 -19.3953 39.6773 186.066 PRESSAVG: 165000 -3.54003 -47.897 11.9071 -47.8971 -32.4976 -4.35919 11.9071 -4.3592 15.0662 GPRESSAVG: 165000 -3.52248 -47.6905 12.1473 -47.8659 -32.7122 -4.42787 12.342 -4.24766 14.8914 TIMING: 165000 CPU: 432.987, 0.00261061/step Wall: 432.987, 0.00261061/step, 7.13203 hours remaining, 207.160156 MB of memory in use. ENERGY: 165000 625.6174 1919.1503 1851.8494 110.5998 -212524.6153 17986.4359 0.0000 0.0000 34674.5644 -155356.3981 300.1804 -190030.9625 -155262.5245 300.1342 -132.5475 -99.9752 562034.1789 -6.9905 -7.1144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 166000 -25.4582 -60.903 -162.678 -60.9027 -68.8293 -105.483 -162.677 -105.482 -181.706 GPRESSURE: 166000 -20.6128 -62.7369 -261.356 -114.095 11.2544 -48.1104 -68.6333 -86.6371 -181.37 PRESSAVG: 166000 -42.7424 -25.7723 20.4401 -25.7723 33.8102 28.6339 20.4401 28.6339 22.7146 GPRESSAVG: 166000 -42.7195 -25.5312 20.3503 -26.0977 33.651 28.6082 20.1871 28.3111 22.7945 TIMING: 166000 CPU: 435.617, 0.00263039/step Wall: 435.617, 0.00263039/step, 7.18534 hours remaining, 207.160156 MB of memory in use. ENERGY: 166000 650.4059 1875.3666 1883.8675 99.6430 -213063.0487 18127.9841 0.0000 0.0000 34678.4049 -155747.3767 300.2136 -190425.7816 -155651.4191 299.7109 -91.9980 -63.5762 562219.4366 4.5941 4.5753 PRESSURE: 167000 -78.528 90.88 173.042 90.8795 113.044 24.4003 173.043 24.4002 -215.441 GPRESSURE: 167000 -55.9466 69.4466 51.0784 126.514 47.3336 -13.6263 223.135 -74.5106 -71.1013 PRESSAVG: 167000 36.0562 19.7302 -13.0793 19.7302 -12.6837 -11.3235 -13.0793 -11.3234 -10.1842 GPRESSAVG: 167000 36.1827 19.2358 -13.5146 19.9016 -12.8486 -11.4174 -12.8339 -11.1262 -10.2487 TIMING: 167000 CPU: 438.211, 0.00259359/step Wall: 438.211, 0.00259359/step, 7.0841 hours remaining, 207.160156 MB of memory in use. ENERGY: 167000 659.0355 1838.6200 1859.8328 116.4859 -212720.2833 18042.6721 0.0000 0.0000 34781.7687 -155421.8683 301.1084 -190203.6369 -155319.6107 299.6586 -60.3083 -26.5714 560860.7565 4.3961 4.3618 PRESSURE: 168000 62.3552 102.325 103.277 102.325 -66.4956 -2.47922 103.277 -2.47884 -39.5931 GPRESSURE: 168000 43.6978 88.9806 73.1931 128.643 -19.2912 45.5183 23.0202 24.6381 28.6319 PRESSAVG: 168000 36.3927 -1.24151 35.5755 -1.24151 -12.209 -9.62619 35.5755 -9.62618 -3.47554 GPRESSAVG: 168000 36.4187 -1.06549 35.6064 -1.24382 -12.1777 -9.25861 35.6416 -9.72994 -3.4905 TIMING: 168000 CPU: 440.807, 0.00259566/step Wall: 440.807, 0.00259566/step, 7.08903 hours remaining, 207.160156 MB of memory in use. ENERGY: 168000 601.7183 1863.7434 1869.8884 101.9844 -212718.8135 18113.1512 0.0000 0.0000 34305.9227 -155862.4050 296.9890 -190168.3278 -155771.7693 298.9420 -14.5778 17.6795 561880.9317 6.9027 6.9169 LDB: ============= START OF LOAD BALANCING ============== 444.948 LDB: ============== END OF LOAD BALANCING =============== 444.948 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 444.95 LDB: ============= START OF LOAD BALANCING ============== 445.208 LDB: Largest compute 5787 load 0.023107 is 19.2% of average load 0.120113 LDB: Average compute 0.001364 is 1.1% of average load 0.120113 LDB: TIME 445.212 LOAD: AVG 0.120113 MAX 0.171754 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.246 MB LDB: TIME 445.212 LOAD: AVG 0.120113 MAX 0.171754 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.246 MB LDB: TIME 445.212 LOAD: AVG 0.120113 MAX 0.171754 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.246 MB LDB: ============== END OF LOAD BALANCING =============== 445.214 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 445.219 PRESSURE: 169000 133.401 -17.8378 54.6145 -17.8369 -164.807 -87.639 54.6155 -87.6381 -11.1754 GPRESSURE: 169000 161.63 -78.5307 -27.6688 56.3902 -130.386 -111.893 182.909 -0.873943 21.1026 PRESSAVG: 169000 -25.1689 34.8556 -23.0332 34.8556 41.5612 -17.3544 -23.0332 -17.3544 -6.58676 GPRESSAVG: 169000 -25.3781 35.1847 -22.5847 34.5147 41.494 -17.5162 -23.0076 -17.3106 -6.60755 TIMING: 169000 CPU: 443.407, 0.00260076/step Wall: 443.407, 0.00260076/step, 7.10225 hours remaining, 207.730469 MB of memory in use. ENERGY: 169000 648.4846 1877.5767 1829.0280 103.6269 -212849.7882 18201.6199 0.0000 0.0000 34446.3203 -155743.1318 298.2044 -190189.4520 -155651.8747 298.5027 -14.1938 17.4490 562540.2359 3.2685 3.1695 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 170000 -138.093 -70.2456 -42.2963 -70.2456 166.917 -29.9048 -42.2946 -29.903 -87.1119 GPRESSURE: 170000 -57.1692 -48.4904 -62.3089 -96.9396 124.266 78.9739 2.14274 -109.007 -35.8848 PRESSAVG: 170000 35.4202 11.9231 -1.29821 11.9231 -17.7446 11.1074 -1.29819 11.1074 -11.8695 GPRESSAVG: 170000 35.5641 11.9532 -1.2632 12.3529 -17.6578 11.338 -1.50894 10.98 -11.9384 TIMING: 170000 CPU: 446.092, 0.00268451/step Wall: 446.092, 0.00268451/step, 7.33021 hours remaining, 207.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170000 653.2905 1869.8336 1843.5965 98.1690 -213267.2556 18349.8162 0.0000 0.0000 34645.6744 -155806.8755 299.9303 -190452.5499 -155705.5364 298.6544 -19.4291 10.4041 562901.4582 1.9354 1.9893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 PRESSURE: 171000 -36.0101 -15.3495 -51.1248 -15.3488 229.899 2.8273 -51.1248 2.82711 117.927 GPRESSURE: 171000 68.8477 19.9264 70.1018 -58.9618 209.279 -82.6793 -97.2332 27.2852 124.205 PRESSAVG: 171000 6.25738 -20.251 -19.0928 -20.2511 -5.09227 18.1831 -19.0928 18.1831 8.97676 GPRESSAVG: 171000 6.44546 -20.4969 -19.1937 -19.964 -5.14845 18.146 -18.5997 18.5402 9.05826 TIMING: 171000 CPU: 448.698, 0.00260658/step Wall: 448.698, 0.00260658/step, 7.1167 hours remaining, 207.730469 MB of memory in use. ENERGY: 171000 610.1912 1907.9886 1812.2659 101.3512 -212911.1499 18328.2329 0.0000 0.0000 34563.3550 -155587.7652 299.2176 -190151.1202 -155496.8938 299.3105 103.9388 134.1107 562210.3749 3.3806 3.4518 PRESSURE: 172000 -51.6812 41.9958 30.1901 41.9958 4.47638 -61.5744 30.1903 -61.5737 55.5153 GPRESSURE: 172000 -17.687 123.908 63.2572 -5.24734 -8.50333 -13.4016 40.3687 -102.871 143.914 PRESSAVG: 172000 -31.9123 -7.11536 31.5859 -7.11538 19.5318 11.5121 31.5859 11.5121 23.7012 GPRESSAVG: 172000 -31.8601 -7.11933 31.8612 -7.27431 19.9723 11.4609 31.3867 11.8476 23.5204 TIMING: 172000 CPU: 451.299, 0.00260012/step Wall: 451.299, 0.00260012/step, 7.09834 hours remaining, 207.730469 MB of memory in use. ENERGY: 172000 677.1092 1929.1768 1851.8987 95.3701 -212749.3548 18115.6869 0.0000 0.0000 34882.1234 -155197.9897 301.9772 -190080.1131 -155100.7874 299.9377 2.7702 39.2413 561958.7452 3.7735 3.8775 LDB: ============= START OF LOAD BALANCING ============== 455.442 LDB: ============== END OF LOAD BALANCING =============== 455.443 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 455.444 LDB: ============= START OF LOAD BALANCING ============== 455.705 LDB: Largest compute 5787 load 0.025127 is 20.9% of average load 0.120078 LDB: Average compute 0.001369 is 1.1% of average load 0.120078 LDB: TIME 455.708 LOAD: AVG 0.120078 MAX 0.170634 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.699 MB LDB: TIME 455.709 LOAD: AVG 0.120078 MAX 0.170634 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.902 MB LDB: TIME 455.709 LOAD: AVG 0.120078 MAX 0.170634 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 455.711 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 455.715 PRESSURE: 173000 151.435 -19.6173 -79.1477 -19.6171 -96.9501 93.1118 -79.1475 93.111 88.3473 GPRESSURE: 173000 135.641 -21.0386 -34.4361 13.8369 -54.4889 185.163 -71.9969 53.2936 155.105 PRESSAVG: 173000 -37.8562 -7.72403 16.728 -7.72397 54.0204 2.59923 16.728 2.59919 -10.0057 GPRESSAVG: 173000 -37.7817 -7.66274 16.822 -7.60027 53.8692 2.91103 16.5268 2.14546 -9.87829 TIMING: 173000 CPU: 453.91, 0.00261156/step Wall: 453.91, 0.00261156/step, 7.12884 hours remaining, 207.671875 MB of memory in use. ENERGY: 173000 651.6847 1903.2733 1845.0449 85.5876 -212763.9195 18203.3850 0.0000 0.0000 34485.6378 -155589.3062 298.5448 -190074.9440 -155492.7639 300.0816 47.6108 78.7526 561041.8182 2.0528 2.0697 PRESSURE: 174000 -90.8811 -155.996 119.965 -155.996 268.784 33.9304 119.964 33.9307 148.689 GPRESSURE: 174000 -26.7965 -120.469 106.73 -153.552 282.945 9.93297 86.0162 132.946 172.149 PRESSAVG: 174000 -15.709 -11.9744 -18.3738 -11.9744 14.206 -24.6391 -18.3738 -24.6391 15.3174 GPRESSAVG: 174000 -15.7846 -12.2381 -18.8523 -12.1029 14.1098 -24.2625 -17.8812 -24.8813 15.4435 TIMING: 174000 CPU: 456.508, 0.00259768/step Wall: 456.508, 0.00259768/step, 7.09021 hours remaining, 207.671875 MB of memory in use. ENERGY: 174000 632.0719 1908.8568 1844.0478 111.2930 -212929.1138 18266.9256 0.0000 0.0000 34621.5227 -155544.3960 299.7212 -190165.9187 -155447.5472 299.3223 108.8638 142.7657 562909.1870 4.6048 4.5896 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 175000 -195.587 157.295 -92.7979 157.295 -103.048 -81.6608 -92.7982 -81.6621 16.4732 GPRESSURE: 175000 -192.257 12.4955 -55.8902 184.031 -3.511 -101.603 -49.4355 50.6865 9.7676 PRESSAVG: 175000 -34.8474 -5.66586 -27.0412 -5.66582 3.41775 41.1538 -27.0412 41.1538 27.3681 GPRESSAVG: 175000 -34.9144 -5.18574 -27.098 -5.52522 3.43425 40.5172 -27.4818 41.5779 27.1737 TIMING: 175000 CPU: 459.166, 0.00265798/step Wall: 459.166, 0.00265798/step, 7.25408 hours remaining, 207.671875 MB of memory in use. ENERGY: 175000 647.2797 1848.4991 1863.3555 100.1004 -212482.8994 17976.0247 0.0000 0.0000 34481.1102 -155566.5298 298.5056 -190047.6400 -155469.8939 299.1437 -94.0539 -62.0003 561158.5949 -1.3538 -1.4355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 PRESSURE: 176000 2.15157 1.94278 18.5795 1.94288 20.4592 -3.72363 18.5791 -3.72132 58.1974 GPRESSURE: 176000 94.5534 -34.4884 -5.24434 26.9627 51.1534 -10.9106 4.73987 29.4073 39.398 PRESSAVG: 176000 -0.409195 4.70154 -13.6551 4.70153 17.6239 24.1417 -13.6551 24.1416 -8.55018 GPRESSAVG: 176000 -0.439945 4.40614 -13.996 5.06763 17.7374 23.6456 -13.3948 24.3168 -8.47388 TIMING: 176000 CPU: 461.769, 0.00260313/step Wall: 461.769, 0.00260313/step, 7.10364 hours remaining, 207.671875 MB of memory in use. ENERGY: 176000 622.8776 1862.1095 1877.3729 116.7936 -212947.4002 18361.0987 0.0000 0.0000 34601.3156 -155505.8322 299.5462 -190107.1478 -155409.5779 299.5034 26.9361 61.7016 562575.1089 2.8882 2.9412 LDB: ============= START OF LOAD BALANCING ============== 465.914 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 465.914 LDB: =============== DONE WITH MIGRATION ================ 465.915 LDB: ============= START OF LOAD BALANCING ============== 466.176 LDB: Largest compute 5787 load 0.025382 is 21.1% of average load 0.120142 LDB: Average compute 0.001367 is 1.1% of average load 0.120142 LDB: TIME 466.18 LOAD: AVG 0.120142 MAX 0.17217 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.211 MB LDB: TIME 466.18 LOAD: AVG 0.120142 MAX 0.17217 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.211 MB LDB: TIME 466.18 LOAD: AVG 0.120142 MAX 0.17217 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.211 MB LDB: ============== END OF LOAD BALANCING =============== 466.182 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 466.186 PRESSURE: 177000 25.0487 -14.611 222.125 -14.6121 -122.532 -51.8477 222.125 -51.847 60.3215 GPRESSURE: 177000 120.555 33.5943 206.332 -38.9562 -116.547 -50.5271 267.971 -41.9262 78.4215 PRESSAVG: 177000 8.0041 -31.14 13.1163 -31.1401 -7.49668 -8.65648 13.1163 -8.65648 7.49123 GPRESSAVG: 177000 8.06252 -30.8988 13.6097 -31.4024 -7.60571 -7.8413 12.8996 -8.91958 7.54568 TIMING: 177000 CPU: 464.384, 0.00261489/step Wall: 464.384, 0.00261489/step, 7.13502 hours remaining, 208.242188 MB of memory in use. ENERGY: 177000 657.1237 1820.5763 1863.8522 107.0707 -213216.7906 18405.8730 0.0000 0.0000 34442.9243 -155919.3704 298.1750 -190362.2947 -155820.4227 299.2750 -12.3873 27.4767 564203.5258 2.6662 2.6675 PRESSURE: 178000 -34.4932 -6.78521 84.6575 -6.78548 89.5925 90.0283 84.6578 90.0286 -181.132 GPRESSURE: 178000 -3.89439 19.1441 -46.1561 -9.68732 121.182 56.577 124.758 45.2045 -139.667 PRESSAVG: 178000 8.8124 74.6164 12.1491 74.6164 -4.79255 -14.8174 12.1491 -14.8174 4.51134 GPRESSAVG: 178000 8.8947 74.5464 12.1448 74.6811 -4.82879 -15.6597 12.485 -14.7567 4.37127 TIMING: 178000 CPU: 466.985, 0.00260114/step Wall: 466.985, 0.00260114/step, 7.09677 hours remaining, 208.445312 MB of memory in use. ENERGY: 178000 638.8399 1942.6591 1897.5862 102.0775 -213024.9038 18049.1208 0.0000 0.0000 34391.5186 -156003.1017 297.7300 -190394.6203 -155908.0282 298.3901 -42.0110 -7.4595 562291.1088 2.8437 2.8124 PRESSURE: 179000 41.6892 85.912 -85.1315 85.9113 -168.491 -4.824 -85.1323 -4.82377 -120.277 GPRESSURE: 179000 67.8782 29.2444 -116.117 20.7268 -151.872 18.3653 -43.8821 -64.7839 -72.3944 PRESSAVG: 179000 -16.6138 21.0624 10.9406 21.0624 18.5629 8.47649 10.9406 8.47654 -2.27533 GPRESSAVG: 179000 -16.8149 21.0873 11.0675 20.7357 18.8864 9.14336 10.7256 7.72874 -2.37401 TIMING: 179000 CPU: 469.584, 0.00259866/step Wall: 469.584, 0.00259866/step, 7.08929 hours remaining, 208.445312 MB of memory in use. ENERGY: 179000 639.3610 1873.6545 1858.8471 105.8635 -213314.0341 18224.1562 0.0000 0.0000 34623.7450 -155988.4067 299.7404 -190612.1517 -155889.0859 298.4450 -82.3595 -52.1293 562109.5664 -0.1087 -0.1008 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 180000 -59.9148 -173.234 -13.0786 -173.234 -186.678 -16.8837 -13.0792 -16.8846 59.5876 GPRESSURE: 180000 -68.1762 -116.326 -15.2131 -155.512 -119.025 -98.2622 116.135 -24.8363 107.267 PRESSAVG: 180000 -11.3617 -38.1996 -6.01042 -38.1996 -0.883042 -7.36827 -6.0104 -7.36826 34.9114 GPRESSAVG: 180000 -11.0262 -38.4111 -5.6241 -37.8604 -1.15745 -7.18542 -6.31799 -7.19505 34.8527 TIMING: 180000 CPU: 472.233, 0.00264951/step Wall: 472.233, 0.00264951/step, 7.22727 hours remaining, 208.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180000 628.7243 1895.4057 1878.7685 113.1553 -213168.2274 18140.7372 0.0000 0.0000 34511.7534 -155999.6829 298.7709 -190511.4364 -155896.9523 298.1854 -62.3350 -26.6445 561047.3947 7.5556 7.5563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 LDB: ============= START OF LOAD BALANCING ============== 476.38 LDB: ============== END OF LOAD BALANCING =============== 476.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 476.382 LDB: ============= START OF LOAD BALANCING ============== 476.643 LDB: Largest compute 5787 load 0.025183 is 21.0% of average load 0.120063 LDB: Average compute 0.001368 is 1.1% of average load 0.120063 LDB: TIME 476.646 LOAD: AVG 0.120063 MAX 0.170342 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 205.879 MB LDB: TIME 476.647 LOAD: AVG 0.120063 MAX 0.170342 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.879 MB LDB: TIME 476.647 LOAD: AVG 0.120063 MAX 0.170342 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.879 MB LDB: ============== END OF LOAD BALANCING =============== 476.649 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 476.653 PRESSURE: 181000 -156.836 33.7102 -5.70019 33.7097 34.71 -5.23027 -5.70127 -5.22898 114.678 GPRESSURE: 181000 -86.628 94.9801 51.2464 22.8128 12.051 -25.6279 -27.9122 -23.2236 165.252 PRESSAVG: 181000 -4.7106 -22.6805 -2.19591 -22.6805 -28.5164 -24.9964 -2.19591 -24.9963 25.3956 GPRESSAVG: 181000 -4.52546 -22.1958 -2.32113 -23.0732 -28.8542 -25.8113 -2.03107 -24.8993 25.2926 TIMING: 181000 CPU: 474.856, 0.0026227/step Wall: 474.856, 0.0026227/step, 7.15342 hours remaining, 208.644531 MB of memory in use. ENERGY: 181000 612.9432 1869.5129 1862.3415 107.8573 -212787.4337 18011.9334 0.0000 0.0000 34665.1950 -155657.6503 300.0993 -190322.8454 -155559.5366 298.7899 -2.4825 30.2249 561790.6618 -2.6105 -2.6957 PRESSURE: 182000 295.828 75.7555 163.314 75.7553 1.25087 -104.017 163.314 -104.016 134.671 GPRESSURE: 182000 286.646 157.233 73.1202 120.154 34.666 -42.4538 169.702 -159.106 202.988 PRESSAVG: 182000 -29.2107 2.6793 2.7851 2.67929 26.6396 16.144 2.78507 16.144 -3.34867 GPRESSAVG: 182000 -29.1653 2.35307 2.51971 2.86244 26.8618 16.6996 2.78508 16.0589 -3.38202 TIMING: 182000 CPU: 477.468, 0.00261182/step Wall: 477.468, 0.00261182/step, 7.12302 hours remaining, 208.714844 MB of memory in use. ENERGY: 182000 637.8062 1907.0673 1849.5296 107.7213 -212942.5730 18109.9178 0.0000 0.0000 34505.9628 -155824.5680 298.7208 -190330.5308 -155731.5095 298.8345 143.9166 174.7667 560258.1177 -1.9732 -1.8952 PRESSURE: 183000 -50.4417 -13.4281 -197.046 -13.4275 -23.4248 169.641 -197.047 169.642 -47.4128 GPRESSURE: 183000 -11.2156 15.3959 -183.812 -79.7867 -17.5555 127.498 -228.785 174.62 5.76551 PRESSAVG: 183000 41.2898 0.0811978 4.96464 0.081242 -34.1259 15.0913 4.96462 15.0913 -13.1494 GPRESSAVG: 183000 41.2045 0.122073 5.00196 0.270816 -34.1138 14.789 5.09433 15.2751 -13.2109 TIMING: 183000 CPU: 480.065, 0.00259748/step Wall: 480.065, 0.00259748/step, 7.08317 hours remaining, 208.714844 MB of memory in use. ENERGY: 183000 632.2167 1874.2830 1878.9089 113.7160 -212686.9378 17947.3919 0.0000 0.0000 34642.3561 -155598.0653 299.9015 -190240.4214 -155512.6601 298.9922 -40.4264 -7.6685 560737.4944 -1.9951 -2.0401 PRESSURE: 184000 -168.016 -37.74 -42.4683 -37.7396 236.537 -58.6487 -42.4684 -58.649 -209.639 GPRESSURE: 184000 -135.938 -93.2544 -47.7547 -37.3565 234.453 -109.162 49.8731 -50.8304 -144.016 PRESSAVG: 184000 9.70833 37.9821 41.0714 37.9821 -2.56365 1.65555 41.0714 1.65558 4.09055 GPRESSAVG: 184000 9.73528 37.8087 41.49 38.1045 -2.25626 1.76569 40.8521 1.75913 3.96137 TIMING: 184000 CPU: 482.658, 0.00259252/step Wall: 482.658, 0.00259252/step, 7.06894 hours remaining, 208.714844 MB of memory in use. ENERGY: 184000 651.9293 1860.8465 1881.1501 100.9009 -212561.6912 18209.6548 0.0000 0.0000 34513.0499 -155344.1598 298.7821 -189857.2097 -155248.0769 299.6591 -47.0392 -15.1669 563882.2907 3.7451 3.8135 LDB: ============= START OF LOAD BALANCING ============== 486.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 486.8 LDB: =============== DONE WITH MIGRATION ================ 486.802 LDB: ============= START OF LOAD BALANCING ============== 487.064 LDB: Largest compute 5787 load 0.024279 is 20.2% of average load 0.120014 LDB: Average compute 0.001373 is 1.1% of average load 0.120014 LDB: TIME 487.067 LOAD: AVG 0.120014 MAX 0.172821 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 487.068 LOAD: AVG 0.120014 MAX 0.172821 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 487.068 LOAD: AVG 0.120014 MAX 0.172821 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 487.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 487.074 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 185000 21.0262 -63.671 -71.9007 -63.6719 -133.035 -66.4915 -71.9003 -66.4926 25.3676 GPRESSURE: 185000 29.0421 -108.248 -64.0926 -90.8499 -131.8 -4.67489 -107.389 -108.186 98.2956 PRESSAVG: 185000 1.9603 16.719 21.4504 16.719 12.5587 2.40303 21.4504 2.40305 -16.8612 GPRESSAVG: 185000 1.72123 16.9846 21.6955 16.4209 12.5963 2.24408 21.2736 2.59655 -16.7237 TIMING: 185000 CPU: 485.289, 0.00263124/step Wall: 485.289, 0.00263124/step, 7.17378 hours remaining, 208.453125 MB of memory in use. ENERGY: 185000 670.7585 1879.2474 1870.2117 100.6528 -212421.6292 17976.1275 0.0000 0.0000 34621.4856 -155303.1456 299.7209 -189924.6312 -155212.4453 300.1268 -28.8805 -1.4873 560482.6785 -0.7807 -0.8020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 PRESSURE: 186000 -99.4184 -38.2229 -69.3678 -38.2218 273.222 -278.051 -69.3687 -278.051 198.379 GPRESSURE: 186000 -55.6177 -96.9991 -9.00346 -25.7807 268.636 -126.803 -8.43372 -265.26 264.388 PRESSAVG: 186000 7.50311 -4.90704 8.96788 -4.90709 -10.9506 -24.6537 8.96787 -24.6537 -3.39986 GPRESSAVG: 186000 7.62625 -4.72109 8.66083 -4.92896 -10.9855 -25.1197 9.38246 -24.4989 -3.56095 TIMING: 186000 CPU: 487.888, 0.00259882/step Wall: 487.888, 0.00259882/step, 7.08467 hours remaining, 208.453125 MB of memory in use. ENERGY: 186000 646.5352 1868.9606 1855.4971 109.4027 -212747.7087 18311.1481 0.0000 0.0000 34593.2793 -155362.8857 299.4767 -189956.1650 -155270.7876 300.1449 124.0608 159.1355 561384.6836 -2.2824 -2.3067 PRESSURE: 187000 -39.3614 -130.528 162.382 -130.528 -337.106 8.464 162.383 8.46431 -158.009 GPRESSURE: 187000 -52.2782 -132.782 40.0458 -170.75 -316.796 -78.7151 271.014 64.4332 -60.6808 PRESSAVG: 187000 -47.3215 -1.8555 13.846 -1.8555 18.8759 8.17094 13.846 8.17094 13.8618 GPRESSAVG: 187000 -47.3933 -2.26756 14.4771 -1.78477 19.049 8.62004 13.5419 8.3306 13.6045 TIMING: 187000 CPU: 490.488, 0.00260002/step Wall: 490.488, 0.00260002/step, 7.08721 hours remaining, 208.453125 MB of memory in use. ENERGY: 187000 633.8772 1940.4893 1858.7552 100.2532 -212550.4911 17800.6378 0.0000 0.0000 34512.5301 -155703.9484 298.7776 -190216.4785 -155606.5794 299.4182 -178.1589 -143.2515 563386.2164 -4.8613 -4.9133 PRESSURE: 188000 -159.265 50.3305 -125.432 50.3314 -260.201 -38.8951 -125.432 -38.8956 -147.887 GPRESSURE: 188000 -141.479 69.0268 -124.469 15.3173 -244.363 -9.89278 -106.033 -71.5564 -73.5983 PRESSAVG: 188000 18.8255 -11.7241 -6.59062 -11.7241 28.7795 -0.762969 -6.59063 -0.76298 -33.0292 GPRESSAVG: 188000 18.7574 -11.5696 -7.23406 -11.9466 28.8547 -0.796692 -6.621 -0.724289 -32.9504 TIMING: 188000 CPU: 493.084, 0.00259651/step Wall: 493.084, 0.00259651/step, 7.07693 hours remaining, 208.453125 MB of memory in use. ENERGY: 188000 623.3005 1837.2467 1863.2197 114.0471 -212459.1592 17922.3695 0.0000 0.0000 34735.6705 -155363.3051 300.7094 -190098.9756 -155276.0166 299.9666 -189.1175 -153.1469 563445.3423 4.8586 4.8872 LDB: ============= START OF LOAD BALANCING ============== 497.225 LDB: ============== END OF LOAD BALANCING =============== 497.225 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 497.227 LDB: ============= START OF LOAD BALANCING ============== 497.486 LDB: Largest compute 5788 load 0.023321 is 19.4% of average load 0.120145 LDB: Average compute 0.001369 is 1.1% of average load 0.120145 LDB: TIME 497.49 LOAD: AVG 0.120145 MAX 0.172977 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.594 MB LDB: TIME 497.49 LOAD: AVG 0.120145 MAX 0.172977 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.594 MB LDB: TIME 497.49 LOAD: AVG 0.120145 MAX 0.172977 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.594 MB LDB: ============== END OF LOAD BALANCING =============== 497.492 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 497.496 PRESSURE: 189000 -22.2231 -22.6056 -123.36 -22.6059 -179.958 -93.8055 -123.358 -93.8072 -218.794 GPRESSURE: 189000 40.4171 7.04853 -153.619 -37.9947 -187.666 -53.1311 -69.4854 -6.09666 -163.514 PRESSAVG: 189000 9.18501 -11.4297 -19.8839 -11.4297 -0.420536 16.7397 -19.8839 16.7397 10.421 GPRESSAVG: 189000 9.30323 -11.6178 -19.534 -10.9624 -0.729993 17.6347 -19.88 16.3865 10.5524 TIMING: 189000 CPU: 495.696, 0.00261208/step Wall: 495.696, 0.00261208/step, 7.11866 hours remaining, 208.898438 MB of memory in use. ENERGY: 189000 660.0628 1841.5582 1839.0582 108.4130 -212396.9295 17848.3468 0.0000 0.0000 34463.2713 -155636.2191 298.3512 -190099.4904 -155541.9691 299.8442 -140.3252 -103.5877 561782.9069 6.3952 6.3752 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 190000 -18.0565 -41.8002 21.8381 -41.8001 256.302 -95.2598 21.8377 -95.2602 28.6238 GPRESSURE: 190000 -42.8 -44.4857 2.80609 -32.6408 322.462 -70.0442 3.55733 -100.894 99.9939 PRESSAVG: 190000 -18.2211 -6.47588 -1.76051 -6.47588 0.494096 -4.18951 -1.76049 -4.18949 11.8648 GPRESSAVG: 190000 -18.3921 -6.79576 -2.30293 -6.40798 0.927928 -4.42887 -1.72625 -4.62865 11.8598 TIMING: 190000 CPU: 498.347, 0.0026504/step Wall: 498.347, 0.0026504/step, 7.22234 hours remaining, 209.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190000 640.7938 1898.4843 1879.2347 110.4806 -212996.3534 18251.5459 0.0000 0.0000 34403.9682 -155811.8460 297.8378 -190215.8143 -155720.4303 299.1010 88.9565 126.5520 561941.6310 -1.9540 -1.8681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191000 130.864 4.62601 87.1263 4.62672 -144.391 73.095 87.1259 73.0967 86.924 GPRESSURE: 191000 160.5 25.8257 94.0866 -38.5995 -77.6543 -11.7462 94.3195 97.1728 105.771 PRESSAVG: 191000 -2.51966 1.49079 33.7902 1.49078 2.04185 3.38736 33.7902 3.3874 5.82072 GPRESSAVG: 191000 -2.51353 1.37324 33.6009 1.16362 1.61376 3.32662 33.6685 3.56089 6.08509 TIMING: 191000 CPU: 500.948, 0.00260111/step Wall: 500.948, 0.00260111/step, 7.0873 hours remaining, 209.093750 MB of memory in use. ENERGY: 191000 645.8267 1858.4484 1861.6447 105.0782 -213283.9523 18252.2531 0.0000 0.0000 34520.4431 -156040.2582 298.8461 -190560.7013 -155942.0248 298.7130 24.4655 62.8724 561393.4646 1.7810 1.7284 PRESSURE: 192000 -386.478 44.1181 -126.803 44.1189 -203.215 75.748 -126.803 75.7483 -216.213 GPRESSURE: 192000 -347.334 98.4203 -150.39 -1.84528 -189.307 -40.7298 -189.312 219.736 -160.437 PRESSAVG: 192000 13.7517 -2.31386 12.8528 -2.31387 -17.5624 12.6021 12.8528 12.6021 -18.739 GPRESSAVG: 192000 14.0104 -1.97859 13.2091 -2.90092 -17.6483 12.393 12.7029 12.6963 -18.7519 TIMING: 192000 CPU: 503.543, 0.00259534/step Wall: 503.543, 0.00259534/step, 7.07085 hours remaining, 209.093750 MB of memory in use. ENERGY: 192000 650.1120 1889.0250 1841.9357 103.7658 -212626.6777 17861.0796 0.0000 0.0000 34261.1752 -156019.5844 296.6016 -190280.7596 -155924.1855 298.3086 -268.6353 -232.3591 563276.2574 -7.5166 -7.4633 LDB: ============= START OF LOAD BALANCING ============== 507.687 LDB: ============== END OF LOAD BALANCING =============== 507.688 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 507.689 LDB: ============= START OF LOAD BALANCING ============== 507.949 LDB: Largest compute 5787 load 0.023975 is 20.0% of average load 0.120117 LDB: Average compute 0.001365 is 1.1% of average load 0.120117 LDB: TIME 507.953 LOAD: AVG 0.120117 MAX 0.171917 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208 MB LDB: TIME 507.954 LOAD: AVG 0.120117 MAX 0.171917 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: TIME 507.954 LOAD: AVG 0.120117 MAX 0.171917 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 507.956 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 507.96 PRESSURE: 193000 -334.013 -42.2226 27.8204 -42.2229 -209.814 83.7038 27.8205 83.7039 97.4266 GPRESSURE: 193000 -289.347 -39.5451 109.952 52.7003 -155.387 163.384 -2.35999 -35.9384 93.6053 PRESSAVG: 193000 -10.3271 -30.3773 -24.6925 -30.3773 23.0442 10.3159 -24.6925 10.3159 -20.2761 GPRESSAVG: 193000 -10.5318 -30.6647 -24.8189 -29.7322 23.1138 10.7372 -23.9636 10.0843 -20.4043 TIMING: 193000 CPU: 506.152, 0.00260837/step Wall: 506.152, 0.00260837/step, 7.10564 hours remaining, 207.933594 MB of memory in use. ENERGY: 193000 642.7455 1840.4090 1823.9702 101.7847 -213122.7930 17987.1928 0.0000 0.0000 34384.6809 -156342.0100 297.6708 -190726.6909 -156244.9698 297.8532 -148.8001 -117.0428 561878.2432 -2.5197 -2.6074 PRESSURE: 194000 203.509 109.831 -67.4557 109.831 111.553 -95.3258 -67.455 -95.326 -49.5194 GPRESSURE: 194000 267.35 170.156 -120.818 90.6867 116.468 -66.2139 -20.3408 -97.0776 -23.3138 PRESSAVG: 194000 0.840587 -31.3197 23.7552 -31.3197 -27.7526 1.52256 23.7552 1.52256 15.5672 GPRESSAVG: 194000 1.01024 -30.984 23.5604 -31.6853 -27.7664 1.1711 23.1467 2.23841 15.6197 TIMING: 194000 CPU: 508.751, 0.00259916/step Wall: 508.751, 0.00259916/step, 7.07981 hours remaining, 207.933594 MB of memory in use. ENERGY: 194000 603.3948 1827.0818 1836.6660 96.8823 -213284.1410 18388.3155 0.0000 0.0000 34623.6614 -155908.1392 299.7397 -190531.8005 -155812.4945 298.3310 88.5141 120.1678 562446.7688 -3.7816 -3.7122 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 195000 -137.824 -13.9085 87.7115 -13.908 -52.9054 -19.6953 87.7113 -19.6966 -76.7268 GPRESSURE: 195000 -94.2443 28.031 151.495 -29.1003 -110.764 -43.8814 -30.562 27.1585 24.4502 PRESSAVG: 195000 21.8499 25.9171 9.72107 25.9171 2.30565 10.4252 9.72108 10.4253 -6.89207 GPRESSAVG: 195000 21.7127 25.8576 9.80243 26.2444 2.2494 10.3435 10.0256 10.4725 -6.86123 TIMING: 195000 CPU: 511.642, 0.00289159/step Wall: 511.642, 0.00289159/step, 7.87558 hours remaining, 208.058594 MB of memory in use. ENERGY: 195000 632.2223 1870.0357 1864.4115 113.3864 -212881.4195 17931.1892 0.0000 0.0000 34459.5806 -156010.5940 298.3192 -190470.1746 -155919.2713 299.0047 -89.1519 -60.1861 561627.4666 5.7545 5.7003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 PRESSURE: 196000 -7.65269 62.7644 -87.5606 62.7646 236.728 101.099 -87.5605 101.097 -5.14009 GPRESSURE: 196000 28.5807 -10.7485 -73.7619 44.3662 269.71 127.746 -62.9467 91.6722 25.5017 PRESSAVG: 196000 8.41928 5.86552 -16.8337 5.8655 3.07112 25.6214 -16.8338 25.6214 -11.7267 GPRESSAVG: 196000 8.46888 5.7675 -16.6961 5.65246 3.07533 26.3806 -16.8175 25.1667 -11.8731 TIMING: 196000 CPU: 514.235, 0.00259312/step Wall: 514.235, 0.00259312/step, 7.06192 hours remaining, 208.058594 MB of memory in use. ENERGY: 196000 637.7205 1867.9850 1857.7985 109.6278 -213314.9709 18381.6977 0.0000 0.0000 34435.2024 -156024.9389 298.1082 -190460.1414 -155931.3435 298.5451 74.6449 107.9307 562013.2188 -0.0788 -0.1096 LDB: ============= START OF LOAD BALANCING ============== 518.379 LDB: ============== END OF LOAD BALANCING =============== 518.379 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 518.38 LDB: ============= START OF LOAD BALANCING ============== 518.641 LDB: Largest compute 5788 load 0.024449 is 20.4% of average load 0.120047 LDB: Average compute 0.001367 is 1.1% of average load 0.120047 LDB: TIME 518.644 LOAD: AVG 0.120047 MAX 0.171918 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.227 MB LDB: TIME 518.645 LOAD: AVG 0.120047 MAX 0.171918 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: TIME 518.645 LOAD: AVG 0.120047 MAX 0.171918 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: ============== END OF LOAD BALANCING =============== 518.647 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 518.651 PRESSURE: 197000 178.2 71.5248 24.6655 71.5248 16.212 -16.8462 24.6667 -16.8495 -23.5457 GPRESSURE: 197000 167.686 -33.1679 52.1347 82.1819 82.7737 -48.5083 64.3044 -88.1171 15.8854 PRESSAVG: 197000 -10.7995 11.2782 -16.9381 11.2782 8.24694 23.327 -16.9381 23.327 0.867202 GPRESSAVG: 197000 -11.0474 10.9099 -16.5476 11.5489 8.45063 22.4965 -16.853 23.3596 1.02086 TIMING: 197000 CPU: 516.847, 0.00261146/step Wall: 516.847, 0.00261146/step, 7.11115 hours remaining, 206.902344 MB of memory in use. ENERGY: 197000 645.1067 1872.4574 1862.8131 111.7505 -212797.4353 18167.1263 0.0000 0.0000 34292.1272 -155846.0542 296.8696 -190138.1814 -155756.2405 298.5945 56.9553 88.7817 562440.7496 -0.5618 -0.5253 PRESSURE: 198000 -175.103 19.8916 -131.028 19.8927 -112.728 -8.56115 -131.028 -8.56095 -195.591 GPRESSURE: 198000 -119.862 -8.48527 -102.067 94.1196 -73.8129 11.8761 -117.324 12.4746 -191.307 PRESSAVG: 198000 5.05181 -27.715 -25.6057 -27.715 -29.6098 -24.521 -25.6057 -24.521 10.9395 GPRESSAVG: 198000 5.11777 -27.2639 -26.263 -27.857 -29.6419 -24.0782 -25.4905 -24.7033 11.079 TIMING: 198000 CPU: 519.44, 0.00259285/step Wall: 519.44, 0.00259285/step, 7.05976 hours remaining, 206.902344 MB of memory in use. ENERGY: 198000 657.4546 1874.0441 1834.1728 105.3617 -212768.2689 17923.1800 0.0000 0.0000 34651.9798 -155722.0758 299.9849 -190374.0557 -155620.5502 299.2492 -161.1406 -128.3273 561722.8760 -4.5395 -4.4817 PRESSURE: 199000 113.266 28.1748 -88.3308 28.1762 13.6076 17.3877 -88.3299 17.3873 -199.805 GPRESSURE: 199000 129.28 69.9081 -99.9289 15.0123 56.7829 73.9315 -154.535 -33.0407 -165.163 PRESSAVG: 199000 8.32337 -8.52319 -10.2617 -8.52316 13.3352 -2.65638 -10.2617 -2.6564 -35.373 GPRESSAVG: 199000 8.58665 -8.27025 -10.4105 -8.37374 13.154 -2.8853 -10.1859 -2.3329 -35.3693 TIMING: 199000 CPU: 522.03, 0.0025898/step Wall: 522.03, 0.0025898/step, 7.05072 hours remaining, 206.902344 MB of memory in use. ENERGY: 199000 630.4056 1929.3207 1858.5366 109.2540 -212566.3162 17894.1948 0.0000 0.0000 34568.8320 -155575.7725 299.2650 -190144.6045 -155482.5205 299.0225 -24.3103 6.9666 560349.1373 -4.5715 -4.5429 PRESSURE: 200000 -131.319 -124.591 -46.8117 -124.591 136.93 -83.2909 -46.8124 -83.2919 -123.554 GPRESSURE: 200000 -49.14 -63.6707 -6.17592 -210.452 170.946 -51.2563 -152.25 -64.5599 -146.09 PRESSAVG: 200000 14.0274 21.5311 11.0539 21.5311 -6.68341 -6.22854 11.0539 -6.22858 14.0519 GPRESSAVG: 200000 13.9277 21.2878 11.2054 21.0187 -6.60319 -6.25186 11.0139 -6.39639 13.8948 TIMING: 200000 CPU: 524.623, 0.00259364/step Wall: 524.623, 0.00259364/step, 7.06046 hours remaining, 206.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 661.5552 1853.3123 1872.6566 117.7538 -212716.0346 18172.3028 0.0000 0.0000 34575.8183 -155462.6356 299.3255 -190038.4539 -155363.7508 300.0723 -39.3146 -8.0944 562302.8969 7.1319 7.0731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 528.789 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 528.79 LDB: =============== DONE WITH MIGRATION ================ 528.791 LDB: ============= START OF LOAD BALANCING ============== 529.052 LDB: Largest compute 5788 load 0.023685 is 19.7% of average load 0.120082 LDB: Average compute 0.001374 is 1.1% of average load 0.120082 LDB: TIME 529.055 LOAD: AVG 0.120082 MAX 0.171149 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.902 MB LDB: TIME 529.056 LOAD: AVG 0.120082 MAX 0.171149 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.902 MB LDB: TIME 529.056 LOAD: AVG 0.120082 MAX 0.171149 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.902 MB LDB: ============== END OF LOAD BALANCING =============== 529.058 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 529.062 PRESSURE: 201000 -281.137 29.3643 110.292 29.3636 66.1823 113.163 110.293 113.162 -14.859 GPRESSURE: 201000 -249.104 -68.5105 6.75367 148.3 67.4309 128.331 101.82 17.5112 59.1231 PRESSAVG: 201000 5.03862 29.128 -21.3289 29.128 -14.7763 13.7649 -21.3289 13.765 19.842 GPRESSAVG: 201000 4.83098 29.099 -21.39 29.1392 -14.8917 13.7064 -21.5207 14.0971 19.8871 TIMING: 201000 CPU: 527.256, 0.0026324/step Wall: 527.256, 0.0026324/step, 7.16526 hours remaining, 208.187500 MB of memory in use. ENERGY: 201000 601.5060 1844.8570 1873.7854 108.5671 -212966.8923 18111.8621 0.0000 0.0000 34449.8332 -155976.4815 298.2349 -190426.3147 -155874.2068 299.1130 -76.6046 -40.8501 562544.4575 3.3681 3.2755 PRESSURE: 202000 -124.858 99.6539 59.9021 99.653 65.6143 -40.1127 59.9017 -40.1111 -221.339 GPRESSURE: 202000 -60.711 140.304 58.0395 139.083 113.413 89.2557 13.5616 -87.1196 -229.518 PRESSAVG: 202000 -29.0815 3.09163 23.8226 3.0916 18.8407 26.5899 23.8225 26.5899 16.4167 GPRESSAVG: 202000 -28.8572 2.83724 23.6556 2.93891 18.7115 26.7491 23.6973 26.1107 16.2991 TIMING: 202000 CPU: 529.855, 0.00259952/step Wall: 529.855, 0.00259952/step, 7.07504 hours remaining, 208.390625 MB of memory in use. ENERGY: 202000 610.4782 1894.9537 1862.5633 114.4637 -212836.6521 18062.0970 0.0000 0.0000 34534.5340 -155757.5622 298.9681 -190292.0962 -155662.6327 298.9890 -93.5276 -58.9384 562702.5034 2.0586 2.0511 PRESSURE: 203000 169.138 45.0728 -41.1903 45.073 47.6052 -62.091 -41.1896 -62.0918 100.433 GPRESSURE: 203000 147.471 53.0673 -60.7238 -3.0321 105.443 -129.811 32.5709 -19.9128 158.837 PRESSAVG: 203000 -2.297 22.8373 -27.9151 22.8372 5.42734 17.0606 -27.915 17.0606 8.05288 GPRESSAVG: 203000 -2.30872 22.9446 -28.0472 22.8721 5.44038 17.1897 -27.7394 17.0635 8.17649 TIMING: 203000 CPU: 532.446, 0.00259129/step Wall: 532.446, 0.00259129/step, 7.0519 hours remaining, 208.390625 MB of memory in use. ENERGY: 203000 643.4884 1856.5792 1850.3670 109.1310 -213130.8668 18415.1481 0.0000 0.0000 34628.1330 -155628.0201 299.7784 -190256.1531 -155540.9412 299.0098 105.7253 137.2502 561830.4538 3.7277 3.7694 PRESSURE: 204000 84.7672 121 96.3232 120.998 11.6749 -9.03114 96.3232 -9.03292 212.135 GPRESSURE: 204000 115.005 98.3295 146.599 32.1315 26.6195 -52.1118 63.8926 -42.0819 256.59 PRESSAVG: 204000 12.9339 23.3446 0.346917 23.3446 -1.5095 -9.12144 0.346891 -9.1214 -23.5403 GPRESSAVG: 204000 13.0467 23.3306 0.447176 23.0944 -1.6989 -9.73685 0.525147 -8.73228 -23.5252 TIMING: 204000 CPU: 535.044, 0.00259741/step Wall: 535.044, 0.00259741/step, 7.06783 hours remaining, 208.390625 MB of memory in use. ENERGY: 204000 649.2373 1863.2777 1842.2563 110.8955 -213179.6863 18519.9774 0.0000 0.0000 34685.6906 -155508.3514 300.2767 -190194.0420 -155404.9367 299.0325 102.8589 132.7383 563335.9531 -4.0387 -4.0592 LDB: ============= START OF LOAD BALANCING ============== 539.186 LDB: ============== END OF LOAD BALANCING =============== 539.186 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 539.188 LDB: ============= START OF LOAD BALANCING ============== 539.449 LDB: Largest compute 5787 load 0.022487 is 18.7% of average load 0.120094 LDB: Average compute 0.001360 is 1.1% of average load 0.120094 LDB: TIME 539.452 LOAD: AVG 0.120094 MAX 0.1748 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 539.453 LOAD: AVG 0.120094 MAX 0.1748 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: TIME 539.453 LOAD: AVG 0.120094 MAX 0.1748 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: ============== END OF LOAD BALANCING =============== 539.455 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 539.459 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 205000 WRITING COORDINATES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 205000 -121.038 28.3406 -116.294 28.3416 305.56 78.3899 -116.293 78.3906 -38.5138 GPRESSURE: 205000 -60.4824 16.2489 -123.037 -8.20084 331.185 53.9201 -148.413 119.484 -36.62 PRESSAVG: 205000 -18.7484 -13.1097 -12.3644 -13.1096 6.49174 10.5624 -12.3644 10.5624 16.4557 GPRESSAVG: 205000 -18.5566 -13.2759 -12.3324 -13.4199 6.48172 10.4659 -12.0797 10.3969 16.5864 TIMING: 205000 CPU: 537.714, 0.0026702/step Wall: 537.714, 0.0026702/step, 7.26518 hours remaining, 210.175781 MB of memory in use. ENERGY: 205000 677.7676 1898.9692 1874.7680 106.4967 -212995.6223 18148.0723 0.0000 0.0000 34562.9626 -155726.5858 299.2142 -190289.5484 -155625.4110 299.3834 48.6693 78.0275 561201.9986 1.3997 1.5038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 PRESSURE: 206000 181.562 -15.3934 -2.93972 -15.3931 -325.894 10.5675 -2.94047 10.5671 174.245 GPRESSURE: 206000 166.131 -33.6121 -7.03497 4.79702 -230.901 11.9105 17.0894 -42.2033 192.084 PRESSAVG: 206000 -28.948 -9.1257 -4.33759 -9.12571 17.0655 -0.397663 -4.33757 -0.397624 30.4456 GPRESSAVG: 206000 -29.1594 -9.16838 -3.88899 -9.23988 17.3772 -0.134957 -4.49034 -0.517006 30.3649 TIMING: 206000 CPU: 540.316, 0.00260251/step Wall: 540.316, 0.00260251/step, 7.08027 hours remaining, 210.175781 MB of memory in use. ENERGY: 206000 669.8921 1848.9607 1883.1290 109.9256 -212860.4400 18216.2123 0.0000 0.0000 34515.0460 -155617.2743 298.7994 -190132.3203 -155517.6853 298.8351 9.9710 42.4380 561272.8167 6.1877 6.1942 PRESSURE: 207000 106.718 -43.3216 59.7875 -43.3218 233.754 12.3601 59.7874 12.361 -15.7297 GPRESSURE: 207000 192.41 26.6733 151.722 -151.793 232.314 -31.6374 -47.7189 80.9649 1.54792 PRESSAVG: 207000 -4.21995 -29.0528 -3.77886 -29.0527 -21.3486 -1.54375 -3.77886 -1.54375 26.3604 GPRESSAVG: 207000 -3.861 -29.0802 -3.48886 -28.4735 -21.6824 -0.941822 -4.02248 -1.56904 26.1585 TIMING: 207000 CPU: 542.915, 0.0025988/step Wall: 542.915, 0.0025988/step, 7.06947 hours remaining, 210.175781 MB of memory in use. ENERGY: 207000 617.6022 1902.6124 1861.1473 98.6650 -212941.5221 18241.0155 0.0000 0.0000 34734.7689 -155485.7108 300.7016 -190220.4797 -155393.5760 299.4416 108.2474 142.0905 561676.4743 0.2640 0.2050 PRESSURE: 208000 117.951 74.2591 34.9306 74.2593 -204.654 -140.114 34.9291 -140.113 -160.148 GPRESSURE: 208000 126.922 75.1756 -61.9021 -1.13618 -160.463 -19.282 78.79 -220.336 -108.19 PRESSAVG: 208000 22.3802 -11.1528 10.1183 -11.1529 8.41215 -25.202 10.1183 -25.202 -20.4833 GPRESSAVG: 208000 22.042 -11.4468 9.90272 -11.5117 8.54561 -25.1818 10.5824 -25.0198 -20.3715 TIMING: 208000 CPU: 545.514, 0.00259853/step Wall: 545.514, 0.00259853/step, 7.068 hours remaining, 210.175781 MB of memory in use. ENERGY: 208000 687.1388 1909.8730 1895.2129 109.7028 -212992.4714 18197.7913 0.0000 0.0000 34617.5216 -155575.2309 299.6865 -190192.7525 -155486.3755 299.7514 -82.2837 -47.2437 561391.3475 3.4363 3.4054 LDB: ============= START OF LOAD BALANCING ============== 549.658 LDB: ============== END OF LOAD BALANCING =============== 549.658 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 549.66 LDB: ============= START OF LOAD BALANCING ============== 549.921 LDB: Largest compute 5788 load 0.022569 is 18.8% of average load 0.120005 LDB: Average compute 0.001367 is 1.1% of average load 0.120005 LDB: TIME 549.925 LOAD: AVG 0.120005 MAX 0.172637 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.645 MB LDB: TIME 549.925 LOAD: AVG 0.120005 MAX 0.172637 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.645 MB LDB: TIME 549.925 LOAD: AVG 0.120005 MAX 0.172637 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.645 MB LDB: ============== END OF LOAD BALANCING =============== 549.927 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 549.932 PRESSURE: 209000 -12.3396 63.5041 128.332 63.5038 168.442 125.523 128.33 125.523 -347.766 GPRESSURE: 209000 -24.0632 49.4928 111.478 5.88818 224.088 208.032 128.879 94.5594 -281.037 PRESSAVG: 209000 10.7206 -10.2486 7.16023 -10.2486 -16.7712 -0.560399 7.16025 -0.560412 3.57955 GPRESSAVG: 209000 10.7034 -10.1894 7.2319 -10.2674 -16.8482 -0.954386 6.66993 -0.740306 3.82882 TIMING: 209000 CPU: 548.129, 0.00261546/step Wall: 548.129, 0.00261546/step, 7.11333 hours remaining, 208.386719 MB of memory in use. ENERGY: 209000 589.0085 1895.7320 1851.6841 91.1406 -212763.7956 18031.2193 0.0000 0.0000 34433.9506 -155871.0605 298.0974 -190305.0111 -155781.8816 299.1137 -63.8881 -27.0041 561649.1199 -0.8237 -0.7720 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 210000 18.0091 -23.5143 -46.6814 -23.5149 103.012 178.661 -46.6817 178.661 -128.073 GPRESSURE: 210000 63.1378 3.39474 31.2521 3.50433 105.945 228.376 -37.8377 143.435 -77.7007 PRESSAVG: 210000 -1.27754 6.14074 23.6048 6.14072 1.35785 10.7022 23.6048 10.7022 -0.250689 GPRESSAVG: 210000 -0.890458 6.30284 23.7678 6.18395 1.41495 10.9501 23.9845 10.6767 -0.448881 TIMING: 210000 CPU: 550.75, 0.00262022/step Wall: 550.75, 0.00262022/step, 7.12555 hours remaining, 208.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210000 599.9756 1852.3224 1866.9134 98.8418 -212955.0756 18079.9669 0.0000 0.0000 34737.4518 -155719.6037 300.7248 -190457.0555 -155628.2407 299.1277 -2.3505 30.4608 562220.3087 -0.0568 0.0252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 211000 -70.5666 58.9458 -4.49823 58.9447 -176.025 -56.5165 -4.49971 -56.5141 1.62799 GPRESSURE: 211000 -91.4979 106.63 33.3941 17.7781 -119.5 -83.4012 62.6004 -10.1551 70.0028 PRESSAVG: 211000 -18.9995 -16.8453 -42.1491 -16.8453 -38.1542 -47.6456 -42.1492 -47.6456 48.9099 GPRESSAVG: 211000 -19.1564 -16.7371 -42.8476 -17.1871 -37.6379 -47.7796 -41.9715 -47.7964 48.8994 TIMING: 211000 CPU: 553.345, 0.00259599/step Wall: 553.345, 0.00259599/step, 7.05893 hours remaining, 208.585938 MB of memory in use. ENERGY: 211000 663.3865 1880.2411 1873.9759 100.8806 -213217.3303 18157.3863 0.0000 0.0000 34538.0765 -156003.3835 298.9988 -190541.4599 -155913.0203 299.0193 -81.6547 -46.9982 561407.6796 -2.7479 -2.6316 PRESSURE: 212000 33.428 -26.2287 -179.456 -26.2285 -137.218 0.375778 -179.456 0.376739 21.2669 GPRESSURE: 212000 49.2544 -4.55073 -222.935 -71.9646 -109.387 63.4838 -225.612 -15.7266 74.1557 PRESSAVG: 212000 2.88298 17.6934 -12.1988 17.6934 -35.4445 -31.6755 -12.1989 -31.6755 23.0549 GPRESSAVG: 212000 3.04125 17.4137 -11.8273 18.1761 -35.48 -31.4027 -12.403 -32.0071 23.2366 TIMING: 212000 CPU: 555.938, 0.00259298/step Wall: 555.938, 0.00259298/step, 7.05003 hours remaining, 208.585938 MB of memory in use. ENERGY: 212000 669.8124 1840.0475 1868.1570 112.7569 -212834.8115 18100.2812 0.0000 0.0000 34636.6085 -155607.1479 299.8518 -190243.7564 -155505.7740 298.6884 -27.5077 4.6744 561831.2440 -3.1689 -3.0674 LDB: ============= START OF LOAD BALANCING ============== 560.079 LDB: ============== END OF LOAD BALANCING =============== 560.079 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 560.08 LDB: ============= START OF LOAD BALANCING ============== 560.34 LDB: Largest compute 5787 load 0.022194 is 18.5% of average load 0.120071 LDB: Average compute 0.001366 is 1.1% of average load 0.120071 LDB: TIME 560.344 LOAD: AVG 0.120071 MAX 0.173062 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 560.344 LOAD: AVG 0.120071 MAX 0.173062 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: TIME 560.344 LOAD: AVG 0.120071 MAX 0.173062 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 560.346 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 560.351 PRESSURE: 213000 153.744 86.5611 -24.438 86.5627 131.711 30.1052 -24.4378 30.105 162.923 GPRESSURE: 213000 158.127 82.6856 -60.6268 67.1293 151.248 -4.61058 -32.8798 41.2416 228.041 PRESSAVG: 213000 34.8853 -10.8531 -6.32319 -10.8531 20.1885 10.2072 -6.32315 10.2073 -34.1627 GPRESSAVG: 213000 34.9748 -10.9243 -6.23655 -10.882 19.8093 9.93295 -6.17785 10.4536 -33.8379 TIMING: 213000 CPU: 558.545, 0.00260682/step Wall: 558.545, 0.00260682/step, 7.08693 hours remaining, 209.417969 MB of memory in use. ENERGY: 213000 605.9443 1849.1685 1866.0665 116.6594 -212867.2814 18348.5678 0.0000 0.0000 34552.2841 -155528.5908 299.1218 -190080.8749 -155422.1339 299.9385 149.4592 179.1385 562369.9353 6.9704 6.9821 PRESSURE: 214000 -129.947 14.2024 -8.94327 14.2042 -67.279 -5.79048 -8.94256 -5.78972 115.005 GPRESSURE: 214000 -90.6567 60.8642 64.8126 -4.07653 -35.3661 -2.18191 -70.3373 17.546 142.243 PRESSAVG: 214000 -3.38297 -25.7543 -5.74507 -25.7543 32.8312 -8.88287 -5.74509 -8.88283 -29.1961 GPRESSAVG: 214000 -3.61177 -25.9108 -5.37811 -25.7993 33.2266 -8.89818 -5.86934 -8.96909 -29.7162 TIMING: 214000 CPU: 561.146, 0.002601/step Wall: 561.146, 0.002601/step, 7.07039 hours remaining, 209.488281 MB of memory in use. ENERGY: 214000 628.1001 1895.5799 1817.8426 104.8309 -212987.8647 18203.0925 0.0000 0.0000 34823.9168 -155514.5020 301.4733 -190338.4188 -155414.8456 299.3057 -27.4070 5.4067 562757.1596 0.0841 -0.0338 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 215000 -132.657 79.8776 132.62 79.8783 -20.4011 15.0241 132.621 15.0236 -106.4 GPRESSURE: 215000 -81.9561 137.023 119.747 49.4321 20.2327 52.034 97.7186 -74.0472 -106.284 PRESSAVG: 215000 6.18418 11.6427 33.1385 11.6427 9.68909 -14.4873 33.1385 -14.4873 -1.47751 GPRESSAVG: 215000 6.41084 11.9478 32.5317 11.3013 9.24007 -14.4265 32.7156 -14.3982 -1.02708 TIMING: 215000 CPU: 563.756, 0.00260974/step Wall: 563.756, 0.00260974/step, 7.09342 hours remaining, 209.488281 MB of memory in use. ENERGY: 215000 613.5952 1840.3683 1883.9803 119.9569 -212448.4992 17822.7321 0.0000 0.0000 34845.7435 -155322.1229 301.6623 -190167.8664 -155229.2633 299.6534 -86.4858 -56.0025 562548.8322 4.7986 4.8746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 PRESSURE: 216000 130.53 -64.3202 -37.7683 -64.3204 129.545 116.605 -37.7691 116.604 -135.307 GPRESSURE: 216000 173.383 -71.1418 -27.3387 -75.0203 114.793 92.137 -24.0874 122.518 -59.8403 PRESSAVG: 216000 3.78762 18.2417 1.27594 18.2416 -11.9676 17.175 1.27595 17.175 18.345 GPRESSAVG: 216000 3.75248 18.2608 1.59446 18.4163 -12.0036 17.2255 1.54735 17.1108 18.2141 TIMING: 216000 CPU: 566.351, 0.00259485/step Wall: 566.351, 0.00259485/step, 7.05222 hours remaining, 209.488281 MB of memory in use. ENERGY: 216000 637.9755 1880.3216 1884.4578 106.5186 -212732.4986 18210.1420 0.0000 0.0000 34409.9802 -155603.1028 297.8898 -190013.0830 -155515.4930 299.7486 41.5895 76.1119 562170.5993 3.3883 3.3210 LDB: ============= START OF LOAD BALANCING ============== 570.493 LDB: ============== END OF LOAD BALANCING =============== 570.493 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 570.495 LDB: ============= START OF LOAD BALANCING ============== 570.756 LDB: Largest compute 5787 load 0.022811 is 19.0% of average load 0.120135 LDB: Average compute 0.001361 is 1.1% of average load 0.120135 LDB: TIME 570.76 LOAD: AVG 0.120135 MAX 0.171642 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.184 MB LDB: TIME 570.76 LOAD: AVG 0.120135 MAX 0.171642 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 570.76 LOAD: AVG 0.120135 MAX 0.171642 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: ============== END OF LOAD BALANCING =============== 570.762 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 570.766 PRESSURE: 217000 -153.669 -26.5 -121.593 -26.4997 129.282 -162.275 -121.593 -162.274 -36.9492 GPRESSURE: 217000 -115.411 -60.3979 -165.197 6.97701 159.511 -116.304 -47.7121 -121.119 -32.31 PRESSAVG: 217000 -24.8215 -13.8134 -19.3377 -13.8134 30.7562 2.75976 -19.3377 2.75977 -6.50852 GPRESSAVG: 217000 -24.7763 -13.8496 -19.1685 -13.7105 30.8391 2.80082 -19.4511 2.86199 -6.73966 TIMING: 217000 CPU: 568.959, 0.00260861/step Wall: 568.959, 0.00260861/step, 7.0889 hours remaining, 207.800781 MB of memory in use. ENERGY: 217000 619.3101 1921.0766 1848.1331 101.7461 -212851.5840 18174.5311 0.0000 0.0000 34445.3054 -155741.4818 298.1957 -190186.7872 -155647.8627 299.4059 -20.4455 3.9299 562576.2682 -0.1913 -0.2256 PRESSURE: 218000 61.251 -71.1234 159.747 -71.1236 -61.1157 50.5031 159.745 50.5025 -249.718 GPRESSURE: 218000 23.3858 -38.0324 178.427 -129.879 -17.7292 -8.14055 165.824 158.654 -165.925 PRESSAVG: 218000 -30.7452 1.6636 5.06307 1.6636 52.7637 -2.78073 5.06307 -2.78075 -10.2958 GPRESSAVG: 218000 -30.8896 1.40081 5.0247 1.96305 52.4955 -2.48643 5.14544 -2.87587 -10.0505 TIMING: 218000 CPU: 571.551, 0.0025915/step Wall: 571.551, 0.0025915/step, 7.04168 hours remaining, 207.800781 MB of memory in use. ENERGY: 218000 648.8252 1910.7848 1825.1264 101.1691 -212854.0685 18188.8755 0.0000 0.0000 34406.2608 -155773.0266 297.8576 -190179.2875 -155679.9816 298.8673 -83.1944 -53.4227 563504.0658 3.9076 3.8518 PRESSURE: 219000 -81.2581 101.77 88.2129 101.771 -59.9752 -3.40555 88.2127 -3.4056 68.0938 GPRESSURE: 219000 30.6511 118.13 100.827 38.5573 -109.386 -31.4482 127.62 22.9883 114.806 PRESSAVG: 219000 4.7389 5.5087 -2.16408 5.5087 1.35783 18.2556 -2.16409 18.2556 -7.86965 GPRESSAVG: 219000 4.8473 5.87194 -2.07234 5.51494 1.45902 17.703 -2.0653 18.5346 -7.81456 TIMING: 219000 CPU: 574.148, 0.00259704/step Wall: 574.148, 0.00259704/step, 7.056 hours remaining, 207.800781 MB of memory in use. ENERGY: 219000 617.2752 1913.8186 1870.6504 115.3321 -212820.0859 18095.4585 0.0000 0.0000 34663.9141 -155543.6369 300.0882 -190207.5510 -155451.2088 300.0083 -24.3799 12.0238 561725.2098 -0.5910 -0.5027 PRESSURE: 220000 180.646 -73.2488 18.3217 -73.2492 -106.917 74.7882 18.3227 74.7889 -224.134 GPRESSURE: 220000 224.904 -80.2342 41.1838 -45.662 -41.7472 123.715 -18.6364 -30.1363 -223.176 PRESSAVG: 220000 18.5858 10.7291 -13.4496 10.7291 12.5655 -28.5978 -13.4495 -28.5977 -17.0405 GPRESSAVG: 220000 18.9053 10.514 -13.4529 10.7933 12.8103 -28.6104 -13.8236 -29.0813 -17.4599 TIMING: 220000 CPU: 576.754, 0.00260591/step Wall: 576.754, 0.00260591/step, 7.0794 hours remaining, 207.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220000 630.6815 1860.0720 1865.4754 114.0511 -212757.8915 18214.8398 0.0000 0.0000 34510.9965 -155561.7751 298.7643 -190072.7716 -155464.4758 299.3341 -50.1352 -13.3398 564107.6163 4.7036 4.7519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 581.002 LDB: ============== END OF LOAD BALANCING =============== 581.003 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 581.004 LDB: ============= START OF LOAD BALANCING ============== 581.265 LDB: Largest compute 5787 load 0.022766 is 19.0% of average load 0.120018 LDB: Average compute 0.001365 is 1.1% of average load 0.120018 LDB: TIME 581.268 LOAD: AVG 0.120018 MAX 0.172467 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.891 MB LDB: TIME 581.269 LOAD: AVG 0.120018 MAX 0.172467 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: TIME 581.269 LOAD: AVG 0.120018 MAX 0.172467 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: ============== END OF LOAD BALANCING =============== 581.271 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 581.275 PRESSURE: 221000 -90.3614 -110.452 126.138 -110.452 -115.539 -114.83 126.137 -114.828 -237.801 GPRESSURE: 221000 -60.3712 -111.389 43.9844 -89.2482 -93.7646 -89.0489 169.457 -82.1569 -194.494 PRESSAVG: 221000 17.7006 7.21363 0.575895 7.21362 12.0964 -1.97469 0.57588 -1.97469 -50.1111 GPRESSAVG: 221000 17.5272 7.54365 0.667356 6.88468 12.1144 -2.13605 0.567582 -1.45229 -49.7442 TIMING: 221000 CPU: 579.476, 0.00272247/step Wall: 579.476, 0.00272247/step, 7.39527 hours remaining, 206.902344 MB of memory in use. ENERGY: 221000 662.7206 1884.3164 1864.3326 108.3086 -212509.8323 17857.9247 0.0000 0.0000 34799.2707 -155332.9586 301.2600 -190132.2294 -155234.5907 300.1082 -147.9005 -116.2100 562919.7138 -6.7714 -6.7009 PRESSURE: 222000 -221.254 93.8849 -137.597 93.8847 122.331 151.122 -137.598 151.122 380.941 GPRESSURE: 222000 -189.185 75.8903 -51.3988 156.242 140.101 218.931 -53.8229 51.2397 423.568 PRESSAVG: 222000 -0.998887 24.3342 12.5273 24.3342 35.7812 9.6931 12.5273 9.69303 -39.0342 GPRESSAVG: 222000 -1.28783 24.2979 12.1674 24.4872 35.7709 10.4473 12.6413 9.48552 -38.7503 TIMING: 222000 CPU: 582.074, 0.00259725/step Wall: 582.074, 0.00259725/step, 7.05441 hours remaining, 207.105469 MB of memory in use. ENERGY: 222000 640.3109 1841.6082 1860.6769 93.9214 -212633.2470 18081.3677 0.0000 0.0000 34681.4936 -155433.8683 300.2404 -190115.3619 -155343.6626 300.0332 94.0060 124.8281 561361.5970 -1.4173 -1.4224 PRESSURE: 223000 -78.1289 -104.294 -82.1862 -104.294 31.3248 -176.93 -82.1845 -176.929 123.171 GPRESSURE: 223000 -60.4532 -30.2537 -94.4689 -154.88 119.271 -163.363 -85.4927 -106.21 109.859 PRESSAVG: 223000 -10.6945 14.5009 -10.8668 14.501 -2.94931 3.92987 -10.8667 3.92985 19.4472 GPRESSAVG: 223000 -10.5586 14.3026 -10.4389 14.3458 -2.47631 3.2511 -11.3899 4.30533 19.245 TIMING: 223000 CPU: 584.667, 0.00259309/step Wall: 584.667, 0.00259309/step, 7.04239 hours remaining, 207.105469 MB of memory in use. ENERGY: 223000 633.3415 1848.7591 1857.2749 108.8066 -212672.2916 18001.5076 0.0000 0.0000 34353.4515 -155869.1505 297.4005 -190222.6020 -155776.7991 299.4545 25.4556 56.2254 560363.5982 1.9345 2.0700 PRESSURE: 224000 -182.776 -24.1457 -92.1481 -24.1459 -159.194 60.9074 -92.1473 60.907 -283.226 GPRESSURE: 224000 -164.91 32.805 -88.1599 21.7022 -139.651 25.6416 -117.843 28.1648 -239.685 PRESSAVG: 224000 -2.60648 -2.77578 -10.7571 -2.77583 -10.3443 -20.9948 -10.7572 -20.9948 24.9074 GPRESSAVG: 224000 -2.49544 -3.04245 -10.7567 -2.16141 -10.6915 -20.4643 -9.94728 -21.1386 24.9987 TIMING: 224000 CPU: 587.263, 0.0025962/step Wall: 587.263, 0.0025962/step, 7.05013 hours remaining, 207.105469 MB of memory in use. ENERGY: 224000 611.2671 1855.7190 1880.4717 106.8422 -212739.8734 17808.8662 0.0000 0.0000 34582.2227 -155894.4846 299.3810 -190476.7073 -155796.4511 298.5703 -208.3988 -181.4154 562084.0916 3.9855 3.9372 LDB: ============= START OF LOAD BALANCING ============== 591.405 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 591.405 LDB: =============== DONE WITH MIGRATION ================ 591.407 LDB: ============= START OF LOAD BALANCING ============== 591.667 LDB: Largest compute 5787 load 0.021534 is 17.9% of average load 0.120012 LDB: Average compute 0.001369 is 1.1% of average load 0.120012 LDB: TIME 591.67 LOAD: AVG 0.120012 MAX 0.171314 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.672 MB LDB: TIME 591.671 LOAD: AVG 0.120012 MAX 0.171314 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: TIME 591.671 LOAD: AVG 0.120012 MAX 0.171314 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 591.673 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 591.677 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 225000 WRITING COORDINATES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 225000 72.2074 -155.683 27.6573 -155.684 -264.253 -115.913 27.6574 -115.914 -43.4044 GPRESSURE: 225000 124.651 -170.598 38.0185 -142.865 -153.247 -118.867 56.0126 -74.3779 -93.4707 PRESSAVG: 225000 -22.719 -22.447 -3.05512 -22.447 28.4396 14.4524 -3.0551 14.4524 5.59569 GPRESSAVG: 225000 -22.9116 -22.0098 -3.20558 -22.7411 28.7197 14.3035 -3.27282 14.7832 5.62237 TIMING: 225000 CPU: 590.583, 0.00332055/step Wall: 590.583, 0.00332055/step, 9.01622 hours remaining, 206.757812 MB of memory in use. ENERGY: 225000 671.3634 1863.7429 1861.9666 96.9196 -212776.1522 18144.5592 0.0000 0.0000 34560.2200 -155577.3804 299.1905 -190137.6005 -155483.7946 299.1544 -78.4832 -40.6888 563293.4392 3.7721 3.8101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 PRESSURE: 226000 305.203 -135.939 58.0586 -135.938 341.515 -114.311 58.058 -114.31 -81.0431 GPRESSURE: 226000 378.66 -70.0339 35.4165 -77.0814 293.286 -95.612 -38.4971 -202.38 -15.8307 PRESSAVG: 226000 29.2056 -45.841 28.2461 -45.8411 12.0413 10.0295 28.2461 10.0295 -34.593 GPRESSAVG: 226000 29.3998 -45.7095 28.5388 -46.427 12.125 9.89745 28.2061 9.81562 -34.6657 TIMING: 226000 CPU: 593.179, 0.00259541/step Wall: 593.179, 0.00259541/step, 7.04653 hours remaining, 206.757812 MB of memory in use. ENERGY: 226000 638.2484 1868.7188 1855.6236 109.4470 -213280.6305 18516.4423 0.0000 0.0000 34570.5570 -155721.5933 299.2800 -190292.1503 -155626.5879 299.5925 188.5585 218.7051 562238.8467 2.2180 2.2864 PRESSURE: 227000 -322.169 160.7 -75.772 160.7 -425.053 156.367 -75.7724 156.368 -336.839 GPRESSURE: 227000 -289.318 181.568 -91.4233 197.531 -383.372 59.569 -19.3774 181.251 -314.237 PRESSAVG: 227000 15.5823 -28.8211 0.729782 -28.8211 17.0809 -6.52859 0.729767 -6.52859 -26.0788 GPRESSAVG: 227000 15.4103 -28.619 0.591516 -28.5454 16.8804 -6.26493 1.23562 -6.47739 -25.9702 TIMING: 227000 CPU: 595.772, 0.00259272/step Wall: 595.772, 0.00259272/step, 7.0385 hours remaining, 206.757812 MB of memory in use. ENERGY: 227000 645.3052 1884.3477 1860.4203 101.3075 -212137.7675 17667.2882 0.0000 0.0000 34716.6364 -155262.4621 300.5446 -189979.0985 -155163.1244 299.7448 -361.3535 -328.9757 566326.3849 2.1948 2.1068 PRESSURE: 228000 66.5377 -23.9393 4.87112 -23.9392 -110.853 46.2822 4.87207 46.2814 -83.7882 GPRESSURE: 228000 144.052 76.8952 105.427 -50.9364 -92.4226 -27.3572 -51.624 -21.9445 -81.5963 PRESSAVG: 228000 -1.66711 -8.18719 30.0737 -8.18715 15.4502 19.1484 30.0736 19.1484 -6.61102 GPRESSAVG: 228000 -1.53334 -8.88527 30.0595 -7.84974 15.4809 19.023 29.6427 18.9171 -6.76364 TIMING: 228000 CPU: 598.357, 0.00258582/step Wall: 598.357, 0.00258582/step, 7.01907 hours remaining, 206.757812 MB of memory in use. ENERGY: 228000 653.9742 1869.8333 1846.0078 105.4009 -212846.6324 18343.4363 0.0000 0.0000 34534.4700 -155493.5099 298.9676 -190027.9799 -155396.2212 299.7368 -42.7012 -9.9891 563467.2995 2.3907 2.3946 LDB: ============= START OF LOAD BALANCING ============== 602.498 LDB: ============== END OF LOAD BALANCING =============== 602.498 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 602.5 LDB: ============= START OF LOAD BALANCING ============== 602.759 LDB: Largest compute 5788 load 0.021732 is 18.1% of average load 0.119975 LDB: Average compute 0.001367 is 1.1% of average load 0.119975 LDB: TIME 602.763 LOAD: AVG 0.119975 MAX 0.171097 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.07 MB LDB: TIME 602.764 LOAD: AVG 0.119975 MAX 0.171097 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.07 MB LDB: TIME 602.764 LOAD: AVG 0.119975 MAX 0.171097 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 602.766 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 602.77 PRESSURE: 229000 15.1383 -10.9859 -31.1369 -10.9855 78.1357 -9.30268 -31.1371 -9.30293 65.6105 GPRESSURE: 229000 82.4825 125.708 -81.4759 -48.1669 132.719 -26.4735 -20.7035 9.89547 44.6905 PRESSAVG: 229000 -21.474 10.2196 16.3981 10.2197 10.1008 23.5027 16.3981 23.5026 15.9267 GPRESSAVG: 229000 -21.7075 10.4473 16.3727 9.90795 10.1284 23.0454 16.389 23.6542 15.9179 TIMING: 229000 CPU: 600.97, 0.00261254/step Wall: 600.97, 0.00261254/step, 7.09087 hours remaining, 208.441406 MB of memory in use. ENERGY: 229000 653.5590 1921.3345 1864.4615 108.1704 -212700.2348 18177.5307 0.0000 0.0000 34747.6859 -155227.4928 300.8134 -189975.1787 -155129.1040 300.1937 52.9615 86.6306 562739.1491 1.5178 1.4463 PRESSURE: 230000 219.725 -58.4244 116.991 -58.4254 -16.2702 -83.1049 116.99 -83.1054 59.9696 GPRESSURE: 230000 273.607 -80.3078 88.6598 -41.3785 26.6883 -67.6175 128.462 -118.347 53.0083 PRESSAVG: 230000 15.8885 -0.116837 -5.62025 -0.116834 -7.61927 26.1485 -5.62024 26.1485 -3.89014 GPRESSAVG: 230000 15.7458 -0.0859907 -5.60308 -0.236087 -7.53263 26.6924 -5.95056 25.9955 -3.96947 TIMING: 230000 CPU: 603.57, 0.00259953/step Wall: 603.57, 0.00259953/step, 7.05484 hours remaining, 208.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230000 640.0896 1882.7156 1853.5828 101.6486 -212625.6261 18099.9109 0.0000 0.0000 34998.9473 -155048.7312 302.9886 -190047.6785 -154948.2349 301.5649 87.8083 117.7678 562675.2187 1.4597 1.4146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 230000 WRITING COORDINATES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 231000 -53.1612 227.486 51.1677 227.485 -54.4396 158.258 51.1673 158.259 -105.504 GPRESSURE: 231000 -38.3683 240.449 12.5809 165.598 -23.121 133.168 59.6951 284.173 -48.7661 PRESSAVG: 231000 -12.0794 6.09472 -1.22214 6.09472 24.6284 8.38807 -1.22216 8.38805 13.2875 GPRESSAVG: 231000 -11.8109 6.18909 -1.29353 5.75134 24.5047 8.2393 -0.551699 8.55747 13.336 TIMING: 231000 CPU: 606.181, 0.00261105/step Wall: 606.181, 0.00261105/step, 7.08538 hours remaining, 208.640625 MB of memory in use. ENERGY: 231000 647.6634 1881.1579 1875.3669 103.9224 -212468.7273 17932.1774 0.0000 0.0000 34592.7853 -155435.6539 299.4724 -190028.4393 -155345.2894 300.7807 -71.0348 -36.7518 561523.1170 8.6122 8.6766 PRESSURE: 232000 70.2348 -40.008 -31.043 -40.0082 -62.7093 -98.5861 -31.0433 -98.5853 1.52009 GPRESSURE: 232000 114.975 51.2199 31.8204 -93.4805 -34.0771 -102.153 48.3105 -22.8481 16.633 PRESSAVG: 232000 21.7098 1.58569 -14.4776 1.58568 -38.3437 9.23054 -14.4776 9.23055 -3.50194 GPRESSAVG: 232000 21.6327 1.37604 -14.5057 1.74903 -38.3177 8.77811 -14.9546 9.14307 -3.57105 TIMING: 232000 CPU: 608.778, 0.00259757/step Wall: 608.778, 0.00259757/step, 7.04809 hours remaining, 208.640625 MB of memory in use. ENERGY: 232000 631.7723 1904.9095 1858.8999 105.7861 -212740.7009 18130.6602 0.0000 0.0000 34594.5115 -155514.1614 299.4873 -190108.6729 -155409.2388 299.9546 3.0152 32.5104 562497.8339 -6.7120 -6.7520 LDB: ============= START OF LOAD BALANCING ============== 612.921 LDB: ============== END OF LOAD BALANCING =============== 612.922 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 612.923 LDB: ============= START OF LOAD BALANCING ============== 613.184 LDB: Largest compute 5788 load 0.022103 is 18.4% of average load 0.120042 LDB: Average compute 0.001364 is 1.1% of average load 0.120042 LDB: TIME 613.188 LOAD: AVG 0.120042 MAX 0.172989 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.539 MB LDB: TIME 613.188 LOAD: AVG 0.120042 MAX 0.172989 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.742 MB LDB: TIME 613.188 LOAD: AVG 0.120042 MAX 0.172989 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 613.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 613.194 PRESSURE: 233000 22.4208 -129.461 26.9355 -129.462 -121.255 75.3169 26.9355 75.316 -69.0346 GPRESSURE: 233000 42.6166 -43.2461 17.0314 -142.694 -58.7845 40.3046 6.9436 83.4282 -44.096 PRESSAVG: 233000 -33.0226 -19.2788 -12.9483 -19.2788 6.13298 11.839 -12.9483 11.8391 12.4948 GPRESSAVG: 233000 -33.2362 -19.2283 -13.1462 -19.0845 6.17732 12.4869 -12.5823 11.9083 12.3999 TIMING: 233000 CPU: 611.389, 0.00261123/step Wall: 611.389, 0.00261123/step, 7.0844 hours remaining, 206.960938 MB of memory in use. ENERGY: 233000 637.1230 1982.8370 1865.7700 105.6738 -212790.4410 18052.9936 0.0000 0.0000 34653.3377 -155492.7059 299.9966 -190146.0436 -155400.6314 299.6406 -55.9563 -20.0879 562383.1508 -4.7983 -4.8863 PRESSURE: 234000 -110.844 15.0246 58.9689 15.0257 68.3436 25.8101 58.9695 25.8103 -138.597 GPRESSURE: 234000 -69.6256 58.1197 80.7169 18.9412 59.2114 -26.509 91.9533 49.5228 -75.7736 PRESSAVG: 234000 -12.9845 -4.71016 -0.889272 -4.71017 -7.14229 9.73253 -0.889243 9.7325 1.91152 GPRESSAVG: 234000 -12.7708 -5.09072 -0.431276 -4.47977 -7.27849 9.36178 -1.02479 9.83697 1.80352 TIMING: 234000 CPU: 613.982, 0.00259216/step Wall: 613.982, 0.00259216/step, 7.03195 hours remaining, 207.101562 MB of memory in use. ENERGY: 234000 653.7585 1875.7291 1886.0127 118.5452 -212518.7863 18115.3557 0.0000 0.0000 34709.4809 -155159.9042 300.4826 -189869.3851 -155061.0307 300.0935 -60.3659 -28.7293 562935.0527 -6.0718 -6.0819 PRESSURE: 235000 -158.615 44.7379 107.113 44.7379 -64.7164 77.3471 107.112 77.346 -15.8141 GPRESSURE: 235000 -115.452 28.044 157.42 51.6963 -71.8424 39.347 54.1425 85.4909 57.9769 PRESSAVG: 235000 4.839 9.94001 23.5626 9.93995 5.54112 23.2481 23.5626 23.2482 -4.18838 GPRESSAVG: 235000 4.58422 10.4366 22.9606 9.52694 5.30474 23.8094 23.795 22.9891 -3.89318 TIMING: 235000 CPU: 616.576, 0.00259414/step Wall: 616.576, 0.00259414/step, 7.03659 hours remaining, 207.101562 MB of memory in use. ENERGY: 235000 622.5357 1909.7363 1888.9837 111.4804 -212769.1843 18191.6786 0.0000 0.0000 34557.9028 -155486.8668 299.1704 -190044.7697 -155394.0641 300.6435 -79.7150 -43.1059 563231.2035 2.0639 1.9986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 236000 -198.747 -63.872 75.1724 -63.8705 -79.0704 8.26257 75.1732 8.26437 -86.3884 GPRESSURE: 236000 -140.278 -47.2305 101.716 -70.6747 -35.0735 -31.3771 107.642 47.8736 -100.069 PRESSAVG: 236000 22.0332 -14.0787 7.37232 -14.0787 2.25144 19.1001 7.37232 19.1 -10.3111 GPRESSAVG: 236000 22.2291 -14.5333 7.59165 -13.6547 2.25318 18.5686 7.01438 19.2915 -10.4733 TIMING: 236000 CPU: 619.373, 0.00279688/step Wall: 619.373, 0.00279688/step, 7.58576 hours remaining, 207.101562 MB of memory in use. ENERGY: 236000 648.4821 1938.3241 1882.4807 101.4179 -212613.8673 18013.5946 0.0000 0.0000 34374.6015 -155654.9663 297.5836 -190029.5679 -155562.0917 299.4274 -121.4019 -91.8068 563898.4935 4.6579 4.6696 LDB: ============= START OF LOAD BALANCING ============== 623.515 LDB: ============== END OF LOAD BALANCING =============== 623.515 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 623.516 LDB: ============= START OF LOAD BALANCING ============== 623.777 LDB: Largest compute 5788 load 0.023541 is 19.6% of average load 0.120000 LDB: Average compute 0.001367 is 1.1% of average load 0.120000 LDB: TIME 623.781 LOAD: AVG 0.12 MAX 0.171244 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.902 MB LDB: TIME 623.781 LOAD: AVG 0.12 MAX 0.171244 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.922 MB LDB: TIME 623.781 LOAD: AVG 0.12 MAX 0.171244 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.922 MB LDB: ============== END OF LOAD BALANCING =============== 623.783 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 623.787 PRESSURE: 237000 -132.576 52.8908 -129.657 52.8915 -233.661 47.3919 -129.657 47.3926 -243.276 GPRESSURE: 237000 -80.3602 40.0176 -161.617 86.1689 -134.709 25.0477 -101.237 112.317 -301.924 PRESSAVG: 237000 25.4459 21.769 9.30866 21.769 -40.1509 10.1271 9.30866 10.1271 15.3445 GPRESSAVG: 237000 25.3248 22.0861 9.18785 21.6574 -40.2602 10.2197 9.18176 10.1393 15.68 TIMING: 237000 CPU: 621.979, 0.00260597/step Wall: 621.979, 0.00260597/step, 7.06723 hours remaining, 207.363281 MB of memory in use. ENERGY: 237000 640.2010 1860.3748 1886.8799 110.7563 -212543.4660 17825.7256 0.0000 0.0000 34346.4002 -155873.1282 297.3394 -190219.5284 -155784.2391 299.0188 -203.1709 -172.3312 562556.2277 0.2132 0.2482 PRESSURE: 238000 57.3157 -35.2502 7.32005 -35.25 -8.74803 172.218 7.32046 172.218 1.45274 GPRESSURE: 238000 79.6671 -79.4517 40.6958 -64.1464 20.9934 115.04 -51.4062 183.925 45.1058 PRESSAVG: 238000 -1.72734 -6.33837 -6.03451 -6.33837 12.0608 4.50199 -6.03449 4.50196 -17.6883 GPRESSAVG: 238000 -1.30748 -6.38212 -6.18294 -6.50845 11.9889 4.70589 -5.67241 4.20951 -17.8683 TIMING: 238000 CPU: 624.576, 0.0025971/step Wall: 624.576, 0.0025971/step, 7.04248 hours remaining, 207.363281 MB of memory in use. ENERGY: 238000 601.0715 1862.2323 1888.0962 109.1428 -212678.2692 18161.7207 0.0000 0.0000 34437.8346 -155618.1711 298.1310 -190056.0057 -155523.8550 298.5604 16.6735 48.5888 562955.5285 -2.4516 -2.3956 PRESSURE: 239000 -286.184 6.04095 21.6635 6.04057 103.942 -85.2637 21.664 -85.2631 -86.7097 GPRESSURE: 239000 -269.672 -69.505 -50.1338 16.1133 93.6858 8.67894 63.5187 -162.162 -0.507867 PRESSAVG: 239000 27.6405 22.06 -6.83779 22.06 -8.29177 5.6514 -6.83778 5.6514 -18.8768 GPRESSAVG: 239000 27.3065 21.7903 -6.58435 22.0529 -8.10186 5.75158 -7.36544 5.59756 -18.7029 TIMING: 239000 CPU: 627.175, 0.00259947/step Wall: 627.175, 0.00259947/step, 7.04818 hours remaining, 207.363281 MB of memory in use. ENERGY: 239000 647.0072 1860.8449 1879.6558 101.4779 -212714.1351 17925.5034 0.0000 0.0000 34609.4538 -155690.1921 299.6167 -190299.6459 -155596.2752 299.5952 -89.6506 -58.8313 562309.4012 0.1573 0.1672 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 240000 -152.788 -109.956 58.8301 -109.956 -179.675 73.9359 58.8285 73.934 -157.543 GPRESSURE: 240000 -84.187 -70.7287 16.5554 -178.402 -160.103 -4.85799 52.1045 236.084 -151.968 PRESSAVG: 240000 8.75506 2.07083 -6.30826 2.07082 -0.673765 15.4316 -6.30823 15.4315 6.3964 GPRESSAVG: 240000 9.07912 2.56252 -6.45404 1.97739 -0.730263 15.5137 -6.48762 15.5793 6.30066 TIMING: 240000 CPU: 630.824, 0.00364861/step Wall: 630.824, 0.00364861/step, 9.89179 hours remaining, 207.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240000 650.7001 1855.2128 1879.7061 111.5073 -212559.7311 17933.8741 0.0000 0.0000 34686.2835 -155442.4472 300.2818 -190128.7307 -155350.9092 299.4790 -163.3355 -132.0860 563359.4806 4.8259 4.8832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 LDB: ============= START OF LOAD BALANCING ============== 634.969 LDB: ============== END OF LOAD BALANCING =============== 634.969 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 634.971 LDB: ============= START OF LOAD BALANCING ============== 635.231 LDB: Largest compute 5788 load 0.023265 is 19.4% of average load 0.120053 LDB: Average compute 0.001361 is 1.1% of average load 0.120053 LDB: TIME 635.235 LOAD: AVG 0.120053 MAX 0.171774 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.906 MB LDB: TIME 635.235 LOAD: AVG 0.120053 MAX 0.171774 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.109 MB LDB: TIME 635.235 LOAD: AVG 0.120053 MAX 0.171774 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.109 MB LDB: ============== END OF LOAD BALANCING =============== 635.237 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 635.242 PRESSURE: 241000 85.505 -35.4129 98.933 -35.4137 -147.015 159.38 98.9334 159.381 201.284 GPRESSURE: 241000 133.101 -5.41948 54.7935 -79.0517 -95.8475 89.0927 100.849 129.739 192.97 PRESSAVG: 241000 25.3001 -12.8944 -27.2218 -12.8944 -19.7349 12.3636 -27.2218 12.3636 -0.759318 GPRESSAVG: 241000 25.3605 -13.0582 -27.3577 -13.1418 -19.6082 12.0926 -27.1448 12.1488 -0.978842 TIMING: 241000 CPU: 633.441, 0.0026176/step Wall: 633.441, 0.0026176/step, 7.09589 hours remaining, 206.906250 MB of memory in use. ENERGY: 241000 612.6793 1871.2653 1880.2965 105.0296 -212749.0567 18140.4753 0.0000 0.0000 34652.5248 -155486.7859 299.9896 -190139.3107 -155387.1930 299.5847 46.5912 76.7411 560515.0536 1.6020 1.5912 PRESSURE: 242000 -118.347 -64.1119 32.2344 -64.1126 -195.726 -81.0051 32.2333 -81.0025 161.348 GPRESSURE: 242000 -126.345 -132.438 7.09002 -26.9661 -116.213 -38.3414 38.9967 -99.7059 173.892 PRESSAVG: 242000 -11.0514 1.86465 7.79768 1.86464 0.732897 30.0953 7.79763 30.0953 7.02853 GPRESSAVG: 242000 -10.855 1.16502 7.51472 2.71044 0.660638 29.9543 7.80446 30.3877 6.98437 TIMING: 242000 CPU: 636.048, 0.00260633/step Wall: 636.048, 0.00260633/step, 7.06461 hours remaining, 206.906250 MB of memory in use. ENERGY: 242000 647.5102 1885.8376 1900.8078 106.9028 -212750.2399 18024.2585 0.0000 0.0000 34636.9905 -155547.9326 299.8551 -190184.9231 -155461.7410 299.4545 -50.9085 -22.8886 563084.5545 -1.0967 -1.0700 PRESSURE: 243000 -215.583 -61.6355 -35.2776 -61.6352 -253.031 94.3347 -35.2774 94.334 111.276 GPRESSURE: 243000 -165.441 -53.1316 -24.5085 -69.3301 -202.507 65.7237 -42.8789 25.307 116.527 PRESSAVG: 243000 -0.521134 -30.3233 -6.64453 -30.3233 -9.1728 -7.75946 -6.64453 -7.75946 9.72688 GPRESSAVG: 243000 -0.739586 -29.9335 -6.53076 -30.532 -9.07171 -7.43152 -6.4211 -7.83197 9.76832 TIMING: 243000 CPU: 638.65, 0.00260198/step Wall: 638.65, 0.00260198/step, 7.05209 hours remaining, 206.906250 MB of memory in use. ENERGY: 243000 650.6239 1860.8721 1860.6569 112.8725 -212756.9074 17975.0995 0.0000 0.0000 34476.8714 -155819.9111 298.4689 -190296.7825 -155725.2600 299.4359 -119.1127 -83.8067 562654.0233 0.0110 -0.0143 PRESSURE: 244000 -80.7782 132.759 -69.9445 132.758 -260.065 -29.582 -69.9447 -29.5827 99.3926 GPRESSURE: 244000 -60.9981 181.642 2.15994 89.8504 -201.071 -66.326 -125.563 -68.8463 117.584 PRESSAVG: 244000 1.40891 -21.3769 -26.3449 -21.3769 -28.5219 4.74011 -26.3449 4.74009 34.8653 GPRESSAVG: 244000 1.62723 -21.5088 -26.1809 -21.55 -28.7695 4.36182 -26.5662 4.47637 34.9161 TIMING: 244000 CPU: 641.246, 0.00259629/step Wall: 641.246, 0.00259629/step, 7.03595 hours remaining, 206.906250 MB of memory in use. ENERGY: 244000 605.9237 1896.1644 1870.7608 114.5836 -212732.1974 17939.8909 0.0000 0.0000 34551.1701 -155753.7038 299.1121 -190304.8739 -155652.8297 298.9734 -80.4837 -48.1618 561539.8870 2.5841 2.5913 LDB: ============= START OF LOAD BALANCING ============== 645.387 LDB: ============== END OF LOAD BALANCING =============== 645.387 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 645.389 LDB: ============= START OF LOAD BALANCING ============== 645.65 LDB: Largest compute 5788 load 0.024016 is 20.0% of average load 0.120105 LDB: Average compute 0.001365 is 1.1% of average load 0.120105 LDB: TIME 645.654 LOAD: AVG 0.120105 MAX 0.170054 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.48 MB LDB: TIME 645.654 LOAD: AVG 0.120105 MAX 0.170054 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.68 MB LDB: TIME 645.654 LOAD: AVG 0.120105 MAX 0.170054 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 645.656 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 645.66 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 245000 WRITING COORDINATES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 245000 -177.752 -6.706 24.4793 -6.70646 -255.502 -129.108 24.4781 -129.107 -71.8926 GPRESSURE: 245000 -91.0476 89.9214 117.451 -59.8959 -234.582 -208.902 -6.72842 -40.4084 -83.9245 PRESSAVG: 245000 -2.64578 -10.3497 12.6751 -10.3497 4.45864 9.13812 12.6751 9.13813 -3.5118 GPRESSAVG: 245000 -2.93475 -9.37181 12.7113 -10.4613 4.42832 9.17835 13.011 9.55379 -3.40532 TIMING: 245000 CPU: 643.87, 0.00262442/step Wall: 643.87, 0.00262442/step, 7.11144 hours remaining, 206.593750 MB of memory in use. ENERGY: 245000 637.4668 1912.3411 1847.2353 97.2260 -213081.4619 18131.4409 0.0000 0.0000 34801.5331 -155654.2186 301.2795 -190455.7518 -155563.4447 299.2462 -168.3822 -136.5179 562061.7947 -0.5663 -0.6372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 PRESSURE: 246000 -181.471 70.7411 90.1921 70.7416 -124.04 97.1792 90.1932 97.1779 -43.0991 GPRESSURE: 246000 -100.744 118.895 43.8361 34.0778 -120.226 100.703 19.6915 111.761 -19.5635 PRESSAVG: 246000 15.0497 -35.6279 12.9839 -35.6279 -11.2935 13.6575 12.9839 13.6576 18.5229 GPRESSAVG: 246000 15.1393 -35.9725 12.99 -35.4446 -11.5839 13.8182 12.6337 13.8215 18.6201 TIMING: 246000 CPU: 646.467, 0.00259656/step Wall: 646.467, 0.00259656/step, 7.03523 hours remaining, 206.593750 MB of memory in use. ENERGY: 246000 662.5544 1902.4789 1846.4879 107.0900 -212871.6346 17998.1895 0.0000 0.0000 34523.1978 -155831.6362 298.8700 -190354.8339 -155725.6139 299.5181 -116.2032 -80.1778 561864.0967 7.4264 7.3918 PRESSURE: 247000 -366.696 -35.8092 -18.8918 -35.81 -217.872 130.627 -18.8913 130.627 -13.3701 GPRESSURE: 247000 -318.789 -71.6663 -43.8194 -49.6283 -150.095 102.2 -74.6876 95.4381 -36.6059 PRESSAVG: 247000 5.96981 3.07345 10.8766 3.07343 35.6318 0.640811 10.8765 0.640827 -13.4921 GPRESSAVG: 247000 5.78762 2.78196 11.2308 3.45981 35.6849 0.785495 10.9498 0.361517 -13.585 TIMING: 247000 CPU: 649.066, 0.00259917/step Wall: 649.066, 0.00259917/step, 7.04159 hours remaining, 206.593750 MB of memory in use. ENERGY: 247000 636.5948 1886.0988 1854.3677 102.7626 -212748.4537 17967.7541 0.0000 0.0000 34538.2534 -155762.6223 299.0003 -190300.8758 -155666.9174 299.6486 -199.3126 -168.4968 563292.6682 9.3698 9.2958 PRESSURE: 248000 -263.694 44.6235 -26.9526 44.6235 64.4868 -49.7297 -26.952 -49.7294 -96.3784 GPRESSURE: 248000 -233.507 -19.4398 53.1587 54.9747 101.198 -193.649 -28.102 38.7838 -71.9197 PRESSAVG: 248000 1.76264 -13.0086 9.49065 -13.0086 -6.29159 -24.2888 9.49068 -24.2888 1.93271 GPRESSAVG: 248000 1.75106 -12.8152 9.03894 -13.0437 -6.30385 -24.4013 9.60898 -24.4919 1.95149 TIMING: 248000 CPU: 651.663, 0.00259656/step Wall: 651.663, 0.00259656/step, 7.03378 hours remaining, 206.593750 MB of memory in use. ENERGY: 248000 658.1736 1851.2826 1828.2171 107.4057 -212987.2910 18211.6247 0.0000 0.0000 34361.2930 -155969.2942 297.4684 -190330.5873 -155871.0519 298.9088 -98.5287 -68.0764 563048.1870 -0.8654 -0.8671 LDB: ============= START OF LOAD BALANCING ============== 655.808 LDB: ============== END OF LOAD BALANCING =============== 655.808 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 655.81 LDB: ============= START OF LOAD BALANCING ============== 656.071 LDB: Largest compute 5788 load 0.022822 is 19.0% of average load 0.120079 LDB: Average compute 0.001368 is 1.1% of average load 0.120079 LDB: TIME 656.075 LOAD: AVG 0.120079 MAX 0.171507 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 656.075 LOAD: AVG 0.120079 MAX 0.171507 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: TIME 656.075 LOAD: AVG 0.120079 MAX 0.171507 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 656.077 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 656.081 PRESSURE: 249000 84.7692 -39.2883 -41.1335 -39.2866 9.43987 58.0823 -41.1325 58.083 -118.034 GPRESSURE: 249000 66.1918 -10.2877 -31.5843 -2.42854 117.537 52.9087 -38.3586 62.7222 -118.788 PRESSAVG: 249000 -39.2597 0.953904 -12.1358 0.953921 22.1528 -11.3587 -12.1358 -11.3587 23.1594 GPRESSAVG: 249000 -39.3165 0.612037 -12.4885 1.08256 22.2382 -11.4131 -12.2204 -11.4516 23.2443 TIMING: 249000 CPU: 654.28, 0.00261702/step Wall: 654.28, 0.00261702/step, 7.08849 hours remaining, 208.386719 MB of memory in use. ENERGY: 249000 636.3335 1876.2127 1836.3165 97.9379 -212960.2052 18215.8359 0.0000 0.0000 34583.9548 -155713.6137 299.3960 -190297.5686 -155612.4993 298.7581 -7.9415 21.6468 564137.8537 2.0175 2.0554 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 250000 12.2472 -94.6745 -87.7125 -94.6736 84.6019 205.844 -87.7141 205.845 -117.973 GPRESSURE: 250000 81.6153 -43.8347 -162.227 -55.9189 115.287 246.818 -124.294 209.411 -111.346 PRESSAVG: 250000 -5.93265 -6.13367 -4.56254 -6.13367 9.49841 23.9399 -4.56254 23.94 -15.1318 GPRESSAVG: 250000 -5.95007 -5.78043 -4.1214 -6.45416 9.58303 23.9704 -4.69378 23.9791 -15.0936 TIMING: 250000 CPU: 656.934, 0.00265437/step Wall: 656.934, 0.00265437/step, 7.18892 hours remaining, 208.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250000 624.2535 1906.0356 1877.1127 109.1600 -212794.0034 18200.5914 0.0000 0.0000 34550.7995 -155526.0507 299.1089 -190076.8501 -155431.4572 299.0395 -7.0414 28.5188 563005.7942 -3.8553 -3.8202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 PRESSURE: 251000 227.058 84.0984 63.0411 84.099 20.8685 -124.308 63.0404 -124.306 127.403 GPRESSURE: 251000 194.094 88.0697 -1.03241 107.216 83.8866 -133.879 69.8424 -192.949 196.5 PRESSAVG: 251000 -40.9034 -9.29034 -7.6051 -9.29034 8.04328 8.39111 -7.60512 8.39113 24.8601 GPRESSAVG: 251000 -40.9101 -8.94234 -7.56605 -9.49452 8.14657 7.87627 -7.47835 8.91763 24.808 TIMING: 251000 CPU: 659.55, 0.00261605/step Wall: 659.55, 0.00261605/step, 7.08441 hours remaining, 208.511719 MB of memory in use. ENERGY: 251000 587.6581 1906.0323 1864.0466 104.9210 -212646.1102 18148.5550 0.0000 0.0000 34792.1831 -155242.7141 301.1986 -190034.8972 -155150.4605 300.3880 125.1099 158.1602 562256.9672 -2.6667 -2.6518 PRESSURE: 252000 275.536 -85.7882 -40.8229 -85.7894 -170.52 -157.721 -40.8227 -157.723 139.919 GPRESSURE: 252000 308.251 -33.3166 -64.1037 -51.4315 -108.048 -99.7637 -77.1407 -131.616 150.744 PRESSAVG: 252000 26.109 -15.6233 -13.9547 -15.6233 -30.6089 18.8235 -13.9547 18.8234 -8.84764 GPRESSAVG: 252000 26.5702 -16.1717 -14.2245 -14.9598 -31.0866 19.3155 -13.8458 18.635 -8.81195 TIMING: 252000 CPU: 662.149, 0.0025992/step Wall: 662.149, 0.0025992/step, 7.03805 hours remaining, 208.511719 MB of memory in use. ENERGY: 252000 673.7744 1882.3361 1812.3392 115.3393 -212617.7984 18425.1059 0.0000 0.0000 34591.9381 -155116.9653 299.4651 -189708.9034 -155026.6996 300.7790 81.6449 116.9823 562613.5442 -4.4492 -4.4428 LDB: ============= START OF LOAD BALANCING ============== 666.291 LDB: ============== END OF LOAD BALANCING =============== 666.291 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 666.293 LDB: ============= START OF LOAD BALANCING ============== 666.554 LDB: Largest compute 5788 load 0.023302 is 19.4% of average load 0.120113 LDB: Average compute 0.001368 is 1.1% of average load 0.120113 LDB: TIME 666.558 LOAD: AVG 0.120113 MAX 0.174363 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.391 MB LDB: TIME 666.558 LOAD: AVG 0.120113 MAX 0.174363 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.391 MB LDB: TIME 666.558 LOAD: AVG 0.120113 MAX 0.174363 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 666.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 666.564 PRESSURE: 253000 -244.576 20.133 60.359 20.1324 -203.502 90.9757 60.3588 90.9761 -119.295 GPRESSURE: 253000 -244.273 48.8847 -3.49024 -44.9452 -105.973 29.3357 11.0759 50.3327 -123.37 PRESSAVG: 253000 30.7591 6.09971 -20.9874 6.09969 -2.2381 -2.35996 -20.9873 -2.35999 -3.96947 GPRESSAVG: 253000 30.3004 6.11477 -21.0001 5.962 -1.80585 -2.86591 -20.9644 -2.53515 -3.75122 TIMING: 253000 CPU: 664.762, 0.00261294/step Wall: 664.762, 0.00261294/step, 7.07454 hours remaining, 206.390625 MB of memory in use. ENERGY: 253000 644.9861 1868.5557 1860.0178 100.7335 -212450.0868 17927.9971 0.0000 0.0000 34498.6040 -155549.1925 298.6571 -190047.7965 -155454.4409 299.6335 -189.1244 -157.8722 564407.5063 8.1839 8.2478 PRESSURE: 254000 -244.153 -27.5127 81.6537 -27.5118 41.9399 132.262 81.6533 132.261 -67.6328 GPRESSURE: 254000 -203.287 -1.66906 121.982 9.45594 52.0201 11.3393 80.0982 50.2197 -22.6494 PRESSAVG: 254000 41.8224 22.0746 10.0861 22.0747 -11.3405 29.322 10.0861 29.3221 -26.7671 GPRESSAVG: 254000 41.9033 21.7681 9.94391 22.3746 -11.5764 29.3759 10.3676 28.9982 -26.4294 TIMING: 254000 CPU: 667.359, 0.00259682/step Wall: 667.359, 0.00259682/step, 7.03018 hours remaining, 206.390625 MB of memory in use. ENERGY: 254000 627.8124 1896.2623 1834.3123 125.4954 -212680.9684 18043.2969 0.0000 0.0000 34368.7438 -155785.0453 297.5329 -190153.7891 -155690.4868 299.4549 -89.9488 -57.9722 561492.7514 1.2383 1.2992 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 255000 1.68796 14.8408 28.041 14.8423 -95.3062 -130.83 28.0407 -130.83 104.099 GPRESSURE: 255000 66.4677 -8.21023 27.7092 70.6269 -55.991 -130.117 24.7242 -150.652 103.634 PRESSAVG: 255000 24.4989 20.8943 4.0518 20.8943 -34.6905 -4.58113 4.05177 -4.58111 2.76941 GPRESSAVG: 255000 24.6212 20.975 4.33628 20.3304 -34.6524 -4.42455 4.36708 -4.13601 2.70786 TIMING: 255000 CPU: 670.023, 0.00266382/step Wall: 670.023, 0.00266382/step, 7.21081 hours remaining, 206.390625 MB of memory in use. ENERGY: 255000 637.6040 1827.8812 1878.3602 95.1819 -212937.7307 18240.5932 0.0000 0.0000 34522.7891 -155735.3211 298.8664 -190258.1102 -155646.7144 298.7667 3.4935 38.0368 562799.9383 -2.4741 -2.4411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 PRESSURE: 256000 53.1529 72.4436 -8.45346 72.444 -80.7158 -22.9721 -8.45284 -22.9721 103.098 GPRESSURE: 256000 123.563 54.4923 -22.1544 8.15963 -41.3925 -55.8268 27.1658 -72.0804 96.9964 PRESSAVG: 256000 11.7525 19.8436 6.85441 19.8436 -15.4026 -35.537 6.85439 -35.537 12.1837 GPRESSAVG: 256000 11.8817 20.1429 6.97517 20.3216 -15.3343 -35.31 6.41161 -35.9297 12.0697 TIMING: 256000 CPU: 672.625, 0.00260171/step Wall: 672.625, 0.00260171/step, 7.04197 hours remaining, 206.390625 MB of memory in use. ENERGY: 256000 647.1508 1872.0991 1853.7769 115.9904 -212837.0244 18253.3393 0.0000 0.0000 34567.4707 -155527.1972 299.2532 -190094.6679 -155435.1679 299.6518 25.1784 59.7222 562274.6211 2.8445 2.8724 LDB: ============= START OF LOAD BALANCING ============== 676.767 LDB: ============== END OF LOAD BALANCING =============== 676.767 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 676.769 LDB: ============= START OF LOAD BALANCING ============== 677.029 LDB: Largest compute 5788 load 0.021908 is 18.3% of average load 0.120020 LDB: Average compute 0.001362 is 1.1% of average load 0.120020 LDB: TIME 677.033 LOAD: AVG 0.12002 MAX 0.175245 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.676 MB LDB: TIME 677.033 LOAD: AVG 0.12002 MAX 0.175245 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: TIME 677.034 LOAD: AVG 0.12002 MAX 0.175245 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: ============== END OF LOAD BALANCING =============== 677.035 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 677.04 PRESSURE: 257000 65.2994 83.092 -21.7545 83.0915 -63.091 -72.8815 -21.7539 -72.8819 367.611 GPRESSURE: 257000 142.879 76.1654 -3.02789 51.8499 -22.6191 -62.8842 -17.1372 -0.173921 348.919 PRESSAVG: 257000 21.1489 -8.42289 -16.1914 -8.42284 -12.0589 24.5212 -16.1914 24.5212 -14.1354 GPRESSAVG: 257000 21.2198 -8.01651 -16.17 -8.56303 -12.1328 24.2593 -16.1274 25.2497 -14.2065 TIMING: 257000 CPU: 675.233, 0.00260823/step Wall: 675.233, 0.00260823/step, 7.05887 hours remaining, 207.933594 MB of memory in use. ENERGY: 257000 658.7067 1864.4133 1824.9566 111.7985 -212994.5199 18485.1050 0.0000 0.0000 34551.1343 -155498.4054 299.1118 -190049.5398 -155399.9923 299.5682 123.2730 156.3930 563063.6050 -1.6818 -1.7065 PRESSURE: 258000 31.349 -73.8822 -32.0406 -73.8826 -353.37 5.06496 -32.0386 5.06364 -11.0615 GPRESSURE: 258000 63.5015 20.5276 -44.3142 -61.1423 -315.308 36.7063 -15.1583 45.6738 13.6529 PRESSAVG: 258000 -18.7784 0.110073 23.8984 0.110082 25.7516 13.5683 23.8984 13.5683 -3.80343 GPRESSAVG: 258000 -18.8725 -0.120916 23.4166 0.278638 25.7878 14.0736 23.5045 13.3341 -3.6477 TIMING: 258000 CPU: 677.836, 0.00260302/step Wall: 677.836, 0.00260302/step, 7.04405 hours remaining, 207.933594 MB of memory in use. ENERGY: 258000 643.0321 1901.6542 1885.0752 112.0138 -212688.3465 18025.3849 0.0000 0.0000 34530.2771 -155590.9091 298.9313 -190121.1862 -155493.0929 299.7978 -111.0275 -79.3846 562233.3531 1.0566 1.0892 PRESSURE: 259000 -49.5444 -232.379 51.6447 -232.378 -71.2851 29.0426 51.6452 29.0421 17.1127 GPRESSURE: 259000 58.2776 -206.147 71.6842 -249.25 -44.334 77.4029 11.0559 17.6604 -27.0871 PRESSAVG: 259000 19.2362 -8.25352 -0.151722 -8.25354 5.86566 9.10313 -0.151703 9.10314 -24.7097 GPRESSAVG: 259000 19.3305 -8.64446 0.260415 -8.44647 5.73389 8.95348 0.449076 8.76788 -24.779 TIMING: 259000 CPU: 680.432, 0.00259593/step Wall: 680.432, 0.00259593/step, 7.02416 hours remaining, 207.933594 MB of memory in use. ENERGY: 259000 704.4464 1925.0647 1836.5808 99.2875 -213255.8274 18322.0292 0.0000 0.0000 34659.4990 -155708.9198 300.0499 -190368.4188 -155607.7575 299.1717 -34.5723 -4.3812 562744.3586 0.1307 0.0952 PRESSURE: 260000 151.46 -130.384 157.319 -130.384 -166.302 -94.9574 157.319 -94.9561 -143.297 GPRESSURE: 260000 217.904 -163.496 102.415 -57.0485 -130.361 -114.414 136.772 -122.282 -140.563 PRESSAVG: 260000 35.9202 -8.50421 -10.8914 -8.5042 -35.1461 -38.2803 -10.8914 -38.2804 13.3676 GPRESSAVG: 260000 36.0294 -8.23501 -11.0106 -8.57817 -35.2922 -38.4971 -11.3998 -38.0128 13.1617 TIMING: 260000 CPU: 683.031, 0.0025994/step Wall: 683.031, 0.0025994/step, 7.03283 hours remaining, 207.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260000 629.4378 1854.2112 1845.4628 90.1616 -213028.9287 18179.9900 0.0000 0.0000 34600.4350 -155829.2304 299.5386 -190429.6654 -155729.5738 299.4948 -52.7129 -17.6734 562378.4526 4.7139 4.6329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 687.194 LDB: ============== END OF LOAD BALANCING =============== 687.194 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 687.196 LDB: ============= START OF LOAD BALANCING ============== 687.456 LDB: Largest compute 5788 load 0.021362 is 17.8% of average load 0.120107 LDB: Average compute 0.001369 is 1.1% of average load 0.120107 LDB: TIME 687.46 LOAD: AVG 0.120107 MAX 0.171391 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.004 MB LDB: TIME 687.46 LOAD: AVG 0.120107 MAX 0.171391 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: TIME 687.46 LOAD: AVG 0.120107 MAX 0.171391 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 687.462 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 687.467 PRESSURE: 261000 -292.786 164.678 -13.1613 164.676 -127.105 11.0362 -13.1615 11.0369 156.605 GPRESSURE: 261000 -222.631 202.837 47.4356 126.045 -148.774 27.8176 8.43226 49.2659 209.36 PRESSAVG: 261000 33.3215 54.2233 22.176 54.2233 11.3959 -22.2912 22.176 -22.2912 -35.0693 GPRESSAVG: 261000 33.244 54.4578 22.5203 53.9998 11.6519 -22.2529 22.3079 -22.6701 -34.8866 TIMING: 261000 CPU: 685.658, 0.00262676/step Wall: 685.658, 0.00262676/step, 7.10611 hours remaining, 207.105469 MB of memory in use. ENERGY: 261000 597.7453 1830.6734 1844.1170 108.4281 -212583.4741 17998.2641 0.0000 0.0000 34578.7373 -155625.5089 299.3508 -190204.2463 -155525.2428 299.5209 -87.7618 -54.0151 563573.3082 3.2161 3.3364 PRESSURE: 262000 -86.8352 16.0081 -75.0783 16.0075 -222.767 -26.4191 -75.0791 -26.419 -58.467 GPRESSURE: 262000 -58.7302 74.4043 -104.652 29.1792 -152.204 -18.1306 -58.6482 -30.5066 -60.926 PRESSAVG: 262000 -11.8006 15.0053 -23.0662 15.0053 -8.40796 25.564 -23.0661 25.564 22.0285 GPRESSAVG: 262000 -11.5328 14.4793 -23.4887 15.4018 -8.47457 25.4636 -23.0396 25.8536 21.6854 TIMING: 262000 CPU: 688.262, 0.00260362/step Wall: 688.262, 0.00260362/step, 7.0428 hours remaining, 207.105469 MB of memory in use. ENERGY: 262000 628.9311 1845.0451 1847.4274 105.1444 -212683.7868 18024.2638 0.0000 0.0000 34577.8475 -155655.1274 299.3431 -190232.9749 -155557.2750 299.2779 -122.6897 -90.6201 562530.8512 0.6066 0.5593 PRESSURE: 263000 456.083 10.4448 26.0608 10.4445 266.201 122.903 26.0602 122.904 201.312 GPRESSURE: 263000 460.069 7.20951 47.503 -27.1726 346.387 161.923 0.597366 119.206 213.978 PRESSAVG: 263000 6.77466 -3.47913 3.10644 -3.47911 -7.10347 5.96353 3.10641 5.96355 26.096 GPRESSAVG: 263000 6.70887 -3.43734 3.21972 -3.54684 -6.94488 6.22007 2.95976 5.77874 26.0853 TIMING: 263000 CPU: 690.866, 0.00260403/step Wall: 690.866, 0.00260403/step, 7.04319 hours remaining, 207.105469 MB of memory in use. ENERGY: 263000 597.3310 1899.6589 1868.0010 118.1898 -213517.4250 18784.5096 0.0000 0.0000 34595.7143 -155654.0205 299.4978 -190249.7348 -155560.0994 299.1309 307.8652 340.1449 563275.7719 8.5891 8.6164 PRESSURE: 264000 101.18 115.634 -25.5152 115.634 204.336 -44.4768 -25.5171 -44.4758 179.241 GPRESSURE: 264000 119.399 91.4407 25.0998 158.671 237.141 -99.606 -41.9402 -108.93 228.896 PRESSAVG: 264000 10.1996 4.00342 15.8268 4.00344 43.6413 -16.8988 15.8268 -16.8988 -48.9532 GPRESSAVG: 264000 10.1467 4.32023 15.8161 4.02705 43.5224 -17.1688 16.2081 -17.022 -48.8239 TIMING: 264000 CPU: 693.469, 0.00260344/step Wall: 693.469, 0.00260344/step, 7.04086 hours remaining, 207.105469 MB of memory in use. ENERGY: 264000 615.3378 1880.6847 1860.8321 106.6101 -212999.4221 18523.9666 0.0000 0.0000 34514.6471 -155497.3437 298.7960 -190011.9909 -155400.9332 299.5036 161.5858 195.1454 563031.2652 1.6292 1.6150 LDB: ============= START OF LOAD BALANCING ============== 697.612 LDB: ============== END OF LOAD BALANCING =============== 697.613 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 697.614 LDB: ============= START OF LOAD BALANCING ============== 697.875 LDB: Largest compute 5788 load 0.021871 is 18.2% of average load 0.120058 LDB: Average compute 0.001368 is 1.1% of average load 0.120058 LDB: TIME 697.879 LOAD: AVG 0.120058 MAX 0.173569 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 697.879 LOAD: AVG 0.120058 MAX 0.173569 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 697.879 LOAD: AVG 0.120058 MAX 0.173569 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 697.881 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 697.885 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 265000 WRITING COORDINATES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 265000 -74.6456 -156.713 -138.421 -156.712 -162.05 -151.073 -138.42 -151.073 -224.544 GPRESSURE: 265000 -24.8436 -110.332 -207.629 -187.801 -134.093 -125.476 -113.549 -189.459 -212.315 PRESSAVG: 265000 -1.1821 -17.6135 -22.1166 -17.6135 8.56522 7.69008 -22.1166 7.69005 -4.70192 GPRESSAVG: 265000 -0.923213 -17.5711 -22.4145 -17.4174 8.49664 7.65886 -22.1944 7.89914 -5.09808 TIMING: 265000 CPU: 696.172, 0.00270338/step Wall: 696.172, 0.00270338/step, 7.3104 hours remaining, 207.105469 MB of memory in use. ENERGY: 265000 607.8514 1935.0748 1859.6539 106.6020 -213068.3684 18089.2893 0.0000 0.0000 34650.1182 -155819.7787 299.9687 -190469.8970 -155723.8407 299.4952 -153.7465 -123.7505 564567.0234 0.8937 0.8251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 PRESSURE: 266000 94.2802 -65.5506 -123.283 -65.5506 177.726 57.7688 -123.284 57.7693 -8.24681 GPRESSURE: 266000 118.718 -178.261 -101.46 19.3757 234.789 -3.46459 -36.1199 121.436 20.3155 PRESSAVG: 266000 11.499 -13.1705 0.322806 -13.1705 23.0578 30.8569 0.322768 30.8569 -0.422311 GPRESSAVG: 266000 11.222 -13.2231 0.473478 -13.531 23.0903 30.9983 0.316194 31.1552 -0.187413 TIMING: 266000 CPU: 698.777, 0.00260479/step Wall: 698.777, 0.00260479/step, 7.04306 hours remaining, 207.105469 MB of memory in use. ENERGY: 266000 618.3634 1824.7144 1857.4343 117.0038 -212971.4675 18142.8355 0.0000 0.0000 34490.9044 -155920.2115 298.5904 -190411.1160 -155828.8599 298.7521 87.9199 124.6076 561387.7379 11.3781 11.3750 PRESSURE: 267000 114.21 62.7914 -57.8423 62.7925 80.7334 -97.0772 -57.8428 -97.0758 -53.6427 GPRESSURE: 267000 147.451 2.72488 -72.2315 50.9751 120.177 -72.9096 -137.713 -151.239 -30.2597 PRESSAVG: 267000 -8.55059 22.6616 0.81409 22.6617 5.38521 5.54978 0.814104 5.54972 21.4128 GPRESSAVG: 267000 -8.36147 22.6114 0.940718 22.7374 4.98956 5.73375 0.908986 5.52681 21.3736 TIMING: 267000 CPU: 701.383, 0.00260554/step Wall: 701.383, 0.00260554/step, 7.04437 hours remaining, 207.105469 MB of memory in use. ENERGY: 267000 632.0604 1844.0371 1877.4287 108.6469 -212677.4956 18272.0134 0.0000 0.0000 34348.3794 -155594.9298 297.3566 -189943.3091 -155509.7632 299.1263 47.1001 79.1229 562783.0313 6.0825 6.0006 PRESSURE: 268000 -194.809 -76.6952 -148.118 -76.6968 -155.179 -94.9836 -148.119 -94.983 -29.7663 GPRESSURE: 268000 -196.315 -99.6668 -165.487 -47.826 -115.264 -109.36 -163.479 -56.447 35.6641 PRESSAVG: 268000 -10.0189 -6.88209 3.45507 -6.88204 -21.835 15.4973 3.45504 15.4974 36.9041 GPRESSAVG: 268000 -10.5058 -6.57321 3.81312 -7.13979 -21.6593 15.4842 3.09994 15.1375 37.0535 TIMING: 268000 CPU: 703.987, 0.00260463/step Wall: 703.987, 0.00260463/step, 7.04119 hours remaining, 207.105469 MB of memory in use. ENERGY: 268000 659.9877 1888.6129 1841.1537 102.2737 -212397.5746 17966.5357 0.0000 0.0000 34576.9597 -155362.0513 299.3354 -189939.0110 -155274.9388 299.6569 -126.5848 -91.9719 563994.0360 1.6834 1.6295 LDB: ============= START OF LOAD BALANCING ============== 708.13 LDB: ============== END OF LOAD BALANCING =============== 708.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 708.132 LDB: ============= START OF LOAD BALANCING ============== 708.392 LDB: Largest compute 5788 load 0.021780 is 18.1% of average load 0.120021 LDB: Average compute 0.001365 is 1.1% of average load 0.120021 LDB: TIME 708.396 LOAD: AVG 0.120021 MAX 0.173709 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 708.396 LOAD: AVG 0.120021 MAX 0.173709 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: TIME 708.397 LOAD: AVG 0.120021 MAX 0.173709 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: ============== END OF LOAD BALANCING =============== 708.399 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 708.403 PRESSURE: 269000 -62.8822 -137.35 -122.839 -137.35 -155.456 188.191 -122.838 188.19 -206.188 GPRESSURE: 269000 -87.6052 -86.6383 -162.467 -140.855 -52.7121 248.513 -164.811 228.899 -186.529 PRESSAVG: 269000 -22.7993 -9.91615 -5.73967 -9.91616 -10.6896 7.7251 -5.73966 7.72508 27.6935 GPRESSAVG: 269000 -22.3742 -9.98244 -5.90717 -9.89659 -10.8988 7.74761 -5.46618 7.80833 27.3878 TIMING: 269000 CPU: 706.596, 0.00260861/step Wall: 706.596, 0.00260861/step, 7.05122 hours remaining, 207.730469 MB of memory in use. ENERGY: 269000 647.7152 1904.1802 1869.6073 111.0773 -212668.2430 18021.3843 0.0000 0.0000 34676.3125 -155437.9663 300.1955 -190114.2788 -155331.4835 299.9152 -141.5089 -108.9489 562085.8421 -1.9318 -1.9617 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 270000 WRITING COORDINATES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 270000 101.696 -84.7585 111.369 -84.7578 -70.4027 60.6415 111.372 60.6415 141.197 GPRESSURE: 270000 105.176 -110.302 203.667 -128.019 -29.6026 97.9153 33.4479 83.8889 193.721 PRESSAVG: 270000 -12.0377 7.75642 -8.81575 7.7565 25.2548 -14.3515 -8.81574 -14.3514 13.9086 GPRESSAVG: 270000 -12.224 7.60268 -8.85792 7.97755 25.3693 -14.4117 -9.0578 -14.4525 14.1543 TIMING: 270000 CPU: 709.223, 0.00262686/step Wall: 709.223, 0.00262686/step, 7.09981 hours remaining, 207.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270000 639.6933 1832.2076 1877.3493 105.9417 -213298.8818 18368.7577 0.0000 0.0000 34796.1837 -155678.7484 301.2332 -190474.9321 -155580.8318 299.8431 57.4966 89.7649 561366.5512 9.0419 9.0999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 WRITING VELOCITIES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 271000 -123.743 142.939 -90.9468 142.937 40.5893 -153.541 -90.9466 -153.542 81.4197 GPRESSURE: 271000 -96.6575 179.25 -32.0236 143.321 106.115 -152.017 -136.473 -54.6473 97.2712 PRESSAVG: 271000 -3.51724 34.4763 24.4322 34.4763 -36.8757 1.77619 24.4323 1.77623 30.216 GPRESSAVG: 271000 -3.57686 34.8017 24.7004 34.3843 -36.9178 1.92579 24.5405 2.11248 30.2303 TIMING: 271000 CPU: 711.826, 0.00260293/step Wall: 711.826, 0.00260293/step, 7.03442 hours remaining, 207.730469 MB of memory in use. ENERGY: 271000 641.2883 1877.3489 1881.6155 111.3308 -212763.2429 18014.8211 0.0000 0.0000 34523.4509 -155713.3875 298.8722 -190236.8383 -155621.5725 299.7518 -0.5779 35.5763 562169.9950 -3.3923 -3.4215 PRESSURE: 272000 -350.928 -39.9896 66.2635 -39.9897 -162.148 61.3843 66.2633 61.3843 -241.566 GPRESSURE: 272000 -286.231 -83.7159 28.941 40.2518 -130.81 57.0897 95.7748 63.7239 -248.063 PRESSAVG: 272000 10.7808 25.5277 7.39041 25.5276 -35.2031 -12.111 7.39043 -12.111 13.0594 GPRESSAVG: 272000 10.9402 25.235 7.08076 25.6777 -35.4104 -12.1653 7.75149 -12.1759 12.8841 TIMING: 272000 CPU: 714.42, 0.00259413/step Wall: 714.42, 0.00259413/step, 7.00991 hours remaining, 207.730469 MB of memory in use. ENERGY: 272000 676.1440 1910.8859 1851.1888 105.7502 -212894.3578 18044.7316 0.0000 0.0000 34468.5818 -155837.0756 298.3972 -190305.6574 -155748.9100 298.4938 -251.5473 -221.7016 563332.8039 -3.7876 -3.8620 LDB: ============= START OF LOAD BALANCING ============== 718.564 LDB: ============== END OF LOAD BALANCING =============== 718.564 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 718.565 LDB: ============= START OF LOAD BALANCING ============== 718.828 LDB: Largest compute 5788 load 0.022562 is 18.8% of average load 0.120111 LDB: Average compute 0.001372 is 1.1% of average load 0.120111 LDB: TIME 718.831 LOAD: AVG 0.120111 MAX 0.171339 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.043 MB LDB: TIME 718.831 LOAD: AVG 0.120111 MAX 0.171339 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.246 MB LDB: TIME 718.832 LOAD: AVG 0.120111 MAX 0.171339 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.246 MB LDB: ============== END OF LOAD BALANCING =============== 718.833 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 718.838 PRESSURE: 273000 -127.638 -59.854 -180.111 -59.854 104.09 123.785 -180.11 123.785 103.053 GPRESSURE: 273000 -106.348 9.21846 -132.251 -144.795 181.281 248.852 -150.486 158.67 99.7139 PRESSAVG: 273000 -21.6703 2.01596 -19.7816 2.01595 -5.50073 -0.492889 -19.7816 -0.492879 24.1616 GPRESSAVG: 273000 -21.6804 2.19488 -19.4629 1.62493 -5.43318 -0.273283 -20.1163 -0.622324 24.0485 TIMING: 273000 CPU: 717.033, 0.00261343/step Wall: 717.033, 0.00261343/step, 7.06135 hours remaining, 206.902344 MB of memory in use. ENERGY: 273000 655.5636 1889.6855 1867.4132 108.9997 -212874.1017 18120.6457 0.0000 0.0000 34613.8164 -155617.9777 299.6545 -190231.7941 -155522.8917 299.5360 26.5018 58.2154 560803.7283 -1.0031 -1.0217 PRESSURE: 274000 -172.092 -79.4112 -64.2354 -79.4119 -97.3537 233.753 -64.2349 233.753 -48.7242 GPRESSURE: 274000 -133.544 -68.4436 -75.7071 -117.12 -66.7021 131.726 -75.5088 287.83 -20.1542 PRESSAVG: 274000 7.08963 -27.6628 -17.0321 -27.6629 -9.70869 -13.9359 -17.0321 -13.936 -3.71929 GPRESSAVG: 274000 6.95173 -27.3275 -17.5095 -27.8682 -9.45144 -14.0781 -16.7088 -14.2038 -3.77257 TIMING: 274000 CPU: 719.633, 0.00259981/step Wall: 719.633, 0.00259981/step, 7.02382 hours remaining, 206.902344 MB of memory in use. ENERGY: 274000 609.8210 1919.1194 1880.0865 99.2029 -212399.8463 17978.5238 0.0000 0.0000 34326.4441 -155586.6485 297.1667 -189913.0927 -155485.9830 299.2553 -106.0567 -73.4666 562959.5424 -2.1128 -2.0908 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 275000 -146.773 90.0251 14.8817 90.024 -110.749 -162.627 14.8815 -162.628 40.1174 GPRESSURE: 275000 -112.451 140.974 18.0788 63.1313 -46.5293 -97.695 71.123 -291.666 40.2015 PRESSAVG: 275000 12.782 -5.82896 20.5638 -5.82897 11.6533 -9.03159 20.5637 -9.03157 -13.6471 GPRESSAVG: 275000 12.6209 -5.99414 20.761 -5.37148 11.5489 -8.81825 20.6458 -9.05768 -13.3148 TIMING: 275000 CPU: 722.244, 0.00261059/step Wall: 722.244, 0.00261059/step, 7.05222 hours remaining, 206.902344 MB of memory in use. ENERGY: 275000 633.7806 1943.0348 1855.8644 96.9782 -212703.2212 18072.1577 0.0000 0.0000 34692.6705 -155408.7351 300.3371 -190101.4056 -155312.1518 299.2415 -72.4682 -39.5930 562845.6971 3.5961 3.6183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 PRESSURE: 276000 11.6565 201.504 -5.67426 201.504 -65.1892 73.0803 -5.67332 73.0791 -8.50334 GPRESSURE: 276000 55.7232 145.068 -20.3456 153.166 -89.4302 80.2878 51.5444 7.43704 59.4356 PRESSAVG: 276000 16.0798 -11.6879 6.6554 -11.6879 -12.776 14.9531 6.65544 14.9531 -7.27397 GPRESSAVG: 276000 16.4055 -11.4177 6.72301 -11.967 -13.1036 14.7448 6.47843 15.0024 -7.35007 TIMING: 276000 CPU: 724.845, 0.00260148/step Wall: 724.845, 0.00260148/step, 7.02688 hours remaining, 206.902344 MB of memory in use. ENERGY: 276000 635.0886 1929.8084 1848.6141 98.9599 -212714.9555 18193.9934 0.0000 0.0000 34704.6993 -155303.7918 300.4412 -190008.4911 -155212.3475 299.6255 -20.6787 8.5762 562569.1390 -1.3234 -1.3494 LDB: ============= START OF LOAD BALANCING ============== 728.988 LDB: ============== END OF LOAD BALANCING =============== 728.988 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 728.99 LDB: ============= START OF LOAD BALANCING ============== 729.25 LDB: Largest compute 5788 load 0.023237 is 19.3% of average load 0.120098 LDB: Average compute 0.001373 is 1.1% of average load 0.120098 LDB: TIME 729.253 LOAD: AVG 0.120098 MAX 0.171901 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.672 MB LDB: TIME 729.254 LOAD: AVG 0.120098 MAX 0.171901 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: TIME 729.254 LOAD: AVG 0.120098 MAX 0.171901 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: ============== END OF LOAD BALANCING =============== 729.256 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 729.26 PRESSURE: 277000 296.049 60.346 126.091 60.3468 -113.176 51.7758 126.091 51.7744 -25.637 GPRESSURE: 277000 350.552 2.20069 78.0662 40.4129 -73.3081 74.9728 181.043 8.16136 -9.07691 PRESSAVG: 277000 -13.709 7.92825 35.6282 7.92822 12.7261 -12.8523 35.6283 -12.8524 8.29907 GPRESSAVG: 277000 -13.8058 7.73307 36.0075 7.91115 13.1373 -12.4713 35.5794 -13.1187 8.19075 TIMING: 277000 CPU: 727.455, 0.00260987/step Wall: 727.455, 0.00260987/step, 7.04883 hours remaining, 207.625000 MB of memory in use. ENERGY: 277000 630.5860 1892.9797 1866.7998 103.1696 -212686.5897 17990.4301 0.0000 0.0000 34673.7864 -155528.8380 300.1736 -190202.6244 -155426.5569 299.9635 52.4119 89.3891 560462.8550 2.4387 2.5074 PRESSURE: 278000 451.494 -127.126 158.949 -127.126 404.465 -82.9364 158.949 -82.9353 187.34 GPRESSURE: 278000 456.498 -146.452 60.737 -110.349 473.046 -164.328 135.318 -123.519 213.669 PRESSAVG: 278000 -30.8023 28.1416 40.9263 28.1416 11.1637 -30.4069 40.9262 -30.407 41.2933 GPRESSAVG: 278000 -30.748 28.021 40.8248 28.2531 11.1292 -30.4671 41.1518 -29.6077 41.51 TIMING: 278000 CPU: 730.048, 0.00259273/step Wall: 730.048, 0.00259273/step, 7.00181 hours remaining, 207.625000 MB of memory in use. ENERGY: 278000 657.5644 1889.4669 1850.3111 105.9152 -213378.2463 18667.7270 0.0000 0.0000 34767.3411 -155439.9206 300.9835 -190207.2617 -155344.3421 300.2709 347.7664 381.0708 561455.2127 7.2182 7.2971 PRESSURE: 279000 39.9275 210.035 23.6544 210.035 -37.125 309.854 23.6557 309.852 -59.78 GPRESSURE: 279000 97.5699 161.934 25.7944 230.748 -24.8973 283.863 -6.3471 372.924 -43.188 PRESSAVG: 279000 2.67191 -24.9572 17.9378 -24.9572 1.94922 18.3237 17.9379 18.3237 1.28936 GPRESSAVG: 279000 2.73687 -25.0264 18.2993 -25.4584 2.15287 18.3158 17.8345 17.9748 0.896218 TIMING: 279000 CPU: 732.65, 0.0026023/step Wall: 732.65, 0.0026023/step, 7.02693 hours remaining, 207.625000 MB of memory in use. ENERGY: 279000 636.3916 1918.5041 1851.3473 102.5709 -212716.4725 18103.5870 0.0000 0.0000 34707.5235 -155396.5481 300.4657 -190104.0715 -155306.0560 299.9411 -18.9925 9.8282 562777.8927 1.9702 1.9287 PRESSURE: 280000 40.2158 189.085 -55.2995 189.083 -52.9576 20.7106 -55.2989 20.7093 -208.563 GPRESSURE: 280000 67.6814 203.724 -77.5951 196.363 12.6531 16.7395 0.476058 113.058 -212.702 PRESSAVG: 280000 3.938 10.7428 20.845 10.7428 19.4879 21.1369 20.8449 21.1368 -5.52493 GPRESSAVG: 280000 3.74446 10.8435 20.8412 11.1143 19.4934 21.2364 21.2859 21.0557 -5.21223 TIMING: 280000 CPU: 735.244, 0.00259413/step Wall: 735.244, 0.00259413/step, 7.00415 hours remaining, 207.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280000 641.2480 1862.4163 1858.6878 105.2949 -212793.6260 18070.1113 0.0000 0.0000 34663.3356 -155592.5321 300.0832 -190255.8677 -155500.3351 299.6197 -73.7684 -44.1226 562452.4182 5.9670 6.0085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 740.261 LDB: ============== END OF LOAD BALANCING =============== 740.261 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 740.263 LDB: ============= START OF LOAD BALANCING ============== 740.523 LDB: Largest compute 5788 load 0.021344 is 17.8% of average load 0.119944 LDB: Average compute 0.001372 is 1.1% of average load 0.119944 LDB: TIME 740.527 LOAD: AVG 0.119944 MAX 0.174754 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 740.527 LOAD: AVG 0.119944 MAX 0.174754 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: TIME 740.527 LOAD: AVG 0.119944 MAX 0.174754 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 740.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 740.534 PRESSURE: 281000 117.81 -34.4464 73.0992 -34.4465 -183.171 119.766 73.0997 119.765 51.0023 GPRESSURE: 281000 87.8753 -85.135 13.9841 -85.653 -124.586 203.207 50.0683 122.326 120.062 PRESSAVG: 281000 10.7144 -25.8579 -5.35588 -25.8579 -27.2307 -28.155 -5.35586 -28.155 15.1501 GPRESSAVG: 281000 10.9046 -26.0718 -5.63055 -26.3537 -27.3144 -28.1803 -5.44995 -28.3704 15.17 TIMING: 281000 CPU: 738.731, 0.00348675/step Wall: 738.731, 0.00348675/step, 9.41325 hours remaining, 207.882812 MB of memory in use. ENERGY: 281000 647.6056 1820.5274 1848.6916 107.5118 -212538.9086 18125.7916 0.0000 0.0000 34441.1721 -155547.6085 298.1599 -189988.7806 -155458.7598 299.8740 -4.7863 27.7838 561120.3844 -0.4554 -0.4133 PRESSURE: 282000 -136.688 52.3848 -108.733 52.3843 -181.567 17.2263 -108.733 17.2264 68.5199 GPRESSURE: 282000 -114.07 -44.1629 -128.946 121.488 -90.9267 0.948274 -39.2281 35.4609 53.9063 PRESSAVG: 282000 37.4446 8.77432 -26.2065 8.7743 -36.6057 0.117012 -26.2064 0.117047 7.47358 GPRESSAVG: 282000 37.287 8.30393 -26.0181 9.41326 -36.4349 0.0543646 -26.3439 0.123757 7.37098 TIMING: 282000 CPU: 741.331, 0.00259979/step Wall: 741.331, 0.00259979/step, 7.01799 hours remaining, 207.882812 MB of memory in use. ENERGY: 282000 628.7345 1821.0331 1859.1929 97.0273 -212194.1249 17812.3130 0.0000 0.0000 34529.6997 -155446.1244 298.9263 -189975.8241 -155350.3377 299.6933 -83.2451 -50.3633 560812.1035 2.7708 2.7410 PRESSURE: 283000 48.236 134.354 -48.4522 134.354 163.208 37.3836 -48.4524 37.3848 -225.069 GPRESSURE: 283000 70.9673 87.084 -82.0119 130.725 172.463 78.8824 16.3463 -3.15205 -165.282 PRESSAVG: 283000 -22.8586 25.6763 7.93828 25.6762 -8.26406 3.71628 7.93828 3.71626 36.7247 GPRESSAVG: 283000 -22.9571 26.0881 7.68918 25.3525 -8.42746 3.82939 7.82272 4.1459 36.9085 TIMING: 283000 CPU: 743.935, 0.00260392/step Wall: 743.935, 0.00260392/step, 7.02842 hours remaining, 207.882812 MB of memory in use. ENERGY: 283000 612.1777 1840.2021 1857.5274 104.7036 -212627.5356 18072.0922 0.0000 0.0000 34395.0462 -155745.7863 297.7606 -190140.8324 -155661.1733 299.2314 -4.5418 26.0496 561746.0835 1.8674 1.8413 PRESSURE: 284000 -76.8732 -171.125 -50.7139 -171.126 -17.1901 94.5529 -50.7142 94.5524 60.9774 GPRESSURE: 284000 -66.7502 -210.734 -84.9249 -127.382 22.7086 110.124 29.8617 60.8635 87.4579 PRESSAVG: 284000 7.84638 -24.375 -13.4567 -24.3751 8.13031 37.2457 -13.4566 37.2457 -28.6928 GPRESSAVG: 284000 7.83981 -24.5479 -13.4832 -24.2194 8.23457 37.4351 -12.9326 37.0474 -28.8396 TIMING: 284000 CPU: 746.528, 0.00259354/step Wall: 746.528, 0.00259354/step, 6.99967 hours remaining, 207.882812 MB of memory in use. ENERGY: 284000 630.7127 1887.3091 1838.2089 108.8826 -212707.6305 18181.9249 0.0000 0.0000 34284.4335 -155776.1588 296.8030 -190060.5924 -155687.5634 298.9981 -11.0286 14.4721 562508.1063 -4.2387 -4.2551 LDB: ============= START OF LOAD BALANCING ============== 750.67 LDB: ============== END OF LOAD BALANCING =============== 750.671 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 750.672 LDB: ============= START OF LOAD BALANCING ============== 750.934 LDB: Largest compute 5788 load 0.022406 is 18.7% of average load 0.120106 LDB: Average compute 0.001370 is 1.1% of average load 0.120106 LDB: TIME 750.938 LOAD: AVG 0.120106 MAX 0.172982 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.176 MB LDB: TIME 750.938 LOAD: AVG 0.120106 MAX 0.172982 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.254 MB LDB: TIME 750.938 LOAD: AVG 0.120106 MAX 0.172982 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 750.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 750.945 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES PRESSURE: 285000 20.2844 -47.409 3.11324 -47.4085 109.336 -82.8025 3.11288 -82.8031 -271.66 GPRESSURE: 285000 37.9872 39.098 -23.2573 -90.3378 103.911 -111.85 -3.79304 -33.7523 -201.644 PRESSAVG: 285000 33.4492 -22.5897 -35.3346 -22.5897 10.3292 23.0954 -35.3346 23.0955 -27.8981 GPRESSAVG: 285000 33.6828 -22.5142 -34.968 -22.9715 10.5219 22.5543 -35.849 23.1621 -28.0931 TIMING: 285000 CPU: 749.17, 0.00264187/step Wall: 749.17, 0.00264187/step, 7.12939 hours remaining, 207.882812 MB of memory in use. ENERGY: 285000 626.6568 1865.6681 1862.0686 111.3275 -212595.8456 17902.6524 0.0000 0.0000 34323.1975 -155904.2748 297.1386 -190227.4723 -155797.2502 299.0071 -47.3463 -19.9150 560809.0048 5.2934 5.3706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286000 -220.494 -1.39493 87.3353 -1.39466 -301.009 -70.2785 87.3354 -70.2792 -30.0916 GPRESSURE: 286000 -184.175 -138.291 51.8863 70.6373 -275.134 -50.2779 136.047 5.30033 14.2965 PRESSAVG: 286000 29.5218 9.96871 -6.94268 9.96868 -13.71 25.1735 -6.94267 25.1735 -18.8545 GPRESSAVG: 286000 29.311 9.81665 -7.33045 9.88925 -14.184 25.3299 -6.58744 24.7729 -18.4009 TIMING: 286000 CPU: 751.768, 0.00259836/step Wall: 751.768, 0.00259836/step, 7.01124 hours remaining, 207.882812 MB of memory in use. ENERGY: 286000 654.9770 1887.7715 1855.2007 111.3441 -212360.0009 17820.7646 0.0000 0.0000 34651.0784 -155378.8648 299.9770 -190029.9431 -155283.9652 299.3358 -183.8649 -148.3374 564407.3210 -1.0143 -1.0913 PRESSURE: 287000 -94.7452 -72.527 -2.41302 -72.5292 -71.2052 -232.522 -2.41322 -232.522 141.136 GPRESSURE: 287000 -92.0511 6.90046 -58.8887 -172.896 -42.3485 -171.647 -55.0333 -221.458 222.292 PRESSAVG: 287000 -13.7137 0.539948 -38.5604 0.539894 0.843614 -29.237 -38.5604 -29.237 10.0508 GPRESSAVG: 287000 -13.418 0.498655 -38.4696 0.604178 0.732859 -29.2329 -38.7042 -29.1867 9.98479 TIMING: 287000 CPU: 754.362, 0.00259318/step Wall: 754.362, 0.00259318/step, 6.99656 hours remaining, 207.882812 MB of memory in use. ENERGY: 287000 654.4613 1870.1185 1853.6611 113.2378 -212958.1589 18133.7843 0.0000 0.0000 34650.4348 -155682.4611 299.9715 -190332.8959 -155594.0497 299.4978 -8.2714 29.2974 562348.8953 -0.9398 -0.9001 PRESSURE: 288000 167.089 -88.8159 -29.9428 -88.8161 -10.9685 48.4406 -29.9418 48.4409 -94.5135 GPRESSURE: 288000 140.009 -152.814 97.3609 -165.238 71.1261 51.3874 -69.3078 35.2605 -60.6612 PRESSAVG: 288000 23.7782 -16.0204 6.9261 -16.0204 2.51662 -19.4342 6.92609 -19.4342 -26.5679 GPRESSAVG: 288000 23.4921 -16.539 7.33822 -15.5615 2.90215 -19.931 6.47734 -19.1492 -26.7428 TIMING: 288000 CPU: 756.963, 0.00260183/step Wall: 756.963, 0.00260183/step, 7.01916 hours remaining, 207.882812 MB of memory in use. ENERGY: 288000 664.1041 1881.2994 1850.1665 107.1896 -212924.4794 18188.9658 0.0000 0.0000 34395.1397 -155837.6141 297.7614 -190232.7538 -155753.4645 298.6611 20.5355 50.1580 562489.8275 -0.0910 -0.1162 LDB: ============= START OF LOAD BALANCING ============== 761.109 LDB: ============== END OF LOAD BALANCING =============== 761.109 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 761.11 LDB: ============= START OF LOAD BALANCING ============== 761.371 LDB: Largest compute 5788 load 0.021482 is 17.9% of average load 0.120036 LDB: Average compute 0.001365 is 1.1% of average load 0.120036 LDB: TIME 761.375 LOAD: AVG 0.120036 MAX 0.172712 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.195 MB LDB: TIME 761.375 LOAD: AVG 0.120036 MAX 0.172712 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.395 MB LDB: TIME 761.375 LOAD: AVG 0.120036 MAX 0.172712 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 761.377 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 761.381 PRESSURE: 289000 -219.476 -14.0784 -79.2415 -14.0789 -69.0453 49.9223 -79.2419 49.9215 -10.2095 GPRESSURE: 289000 -145.847 19.2559 -72.9765 -64.7119 -38.3043 2.65223 -58.9201 45.1525 -7.64742 PRESSAVG: 289000 -5.14257 -21.1662 24.083 -21.1662 4.53439 7.13287 24.0829 7.13287 14.9499 GPRESSAVG: 289000 -5.40885 -20.5354 23.8319 -21.4802 4.59415 7.17882 24.5979 6.80878 15.1181 TIMING: 289000 CPU: 759.58, 0.0026162/step Wall: 759.58, 0.0026162/step, 7.05721 hours remaining, 207.812500 MB of memory in use. ENERGY: 289000 666.1873 1871.3110 1875.9812 105.0043 -212450.7655 17940.7364 0.0000 0.0000 34421.3935 -155570.1518 297.9886 -189991.5453 -155477.4518 298.3942 -99.5770 -63.9328 562553.3126 4.7806 4.7678 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 290000 WRITING COORDINATES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 290000 10.1543 22.829 -85.9115 22.8285 -183.106 39.4841 -85.9121 39.4828 -273.531 GPRESSURE: 290000 36.4324 -16.6248 -127.538 73.1083 -107.787 36.2869 -22.5492 -54.0322 -276.129 PRESSAVG: 290000 11.9153 15.1277 8.26142 15.1278 13.8311 -6.97919 8.26143 -6.97921 -23.0791 GPRESSAVG: 290000 12.1932 14.7632 8.37408 14.9982 13.6675 -6.59104 8.51169 -7.12318 -22.9764 TIMING: 290000 CPU: 762.19, 0.00261058/step Wall: 762.19, 0.00261058/step, 7.04132 hours remaining, 208.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290000 622.2126 1873.2920 1888.2797 106.4950 -212402.3272 17830.6982 0.0000 0.0000 33986.1912 -156095.1585 294.2211 -190081.3497 -155994.5184 298.3698 -148.8274 -115.8279 562954.7658 0.8891 0.9614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 PRESSURE: 291000 37.0698 98.4501 160.221 98.4504 -14.9453 -34.438 160.221 -34.4381 -111.994 GPRESSURE: 291000 76.9358 33.0215 174.423 123.35 25.2863 53.5441 85.1425 -97.7678 -103.365 PRESSAVG: 291000 30.2237 -13.7936 10.5818 -13.7936 8.10717 -8.25549 10.5819 -8.25551 -32.5636 GPRESSAVG: 291000 30.1799 -13.612 10.7549 -13.8174 8.17486 -8.71442 10.3762 -7.99114 -32.4649 TIMING: 291000 CPU: 764.788, 0.00259791/step Wall: 764.788, 0.00259791/step, 7.00641 hours remaining, 208.011719 MB of memory in use. ENERGY: 291000 628.1490 1871.9330 1864.3553 115.8574 -212935.3636 18074.2462 0.0000 0.0000 34530.6762 -155850.1464 298.9347 -190380.8226 -155756.4406 297.9822 -29.9566 -0.3810 561243.8826 1.9224 1.9633 PRESSURE: 292000 151.78 -188.07 -46.4394 -188.07 85.0233 69.1465 -46.439 69.148 346.109 GPRESSURE: 292000 268.504 -260.865 -50.2731 -178.269 39.3396 39.4604 -3.30293 78.1942 381.075 PRESSAVG: 292000 -14.7913 -20.6912 40.0775 -20.6912 32.3161 5.85097 40.0776 5.85095 -9.74782 GPRESSAVG: 292000 -14.4748 -20.11 40.4495 -20.808 32.4589 5.88149 39.7613 5.2582 -9.88931 TIMING: 292000 CPU: 767.38, 0.00259197/step Wall: 767.38, 0.00259197/step, 6.98969 hours remaining, 208.011719 MB of memory in use. ENERGY: 292000 649.6856 1866.6259 1860.1934 117.3499 -213740.0628 18438.9751 0.0000 0.0000 34497.5569 -156309.6760 298.6480 -190807.2329 -156206.5239 298.0550 194.3041 229.6394 559906.8947 2.5923 2.6983 LDB: ============= START OF LOAD BALANCING ============== 771.522 LDB: ============== END OF LOAD BALANCING =============== 771.522 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 771.524 LDB: ============= START OF LOAD BALANCING ============== 771.784 LDB: Largest compute 5788 load 0.021524 is 17.9% of average load 0.119975 LDB: Average compute 0.001368 is 1.1% of average load 0.119975 LDB: TIME 771.787 LOAD: AVG 0.119975 MAX 0.170496 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 771.788 LOAD: AVG 0.119975 MAX 0.170496 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 771.788 LOAD: AVG 0.119975 MAX 0.170496 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: ============== END OF LOAD BALANCING =============== 771.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 771.794 PRESSURE: 293000 118.525 -111.421 -147.954 -111.42 -15.3473 -132.981 -147.953 -132.978 -28.3183 GPRESSURE: 293000 155.318 -178.007 -135.95 -105.048 35.9778 -171.008 -165.67 -99.9786 -6.93289 PRESSAVG: 293000 11.6148 2.70941 -12.202 2.70944 -2.52301 -8.75187 -12.202 -8.75186 -11.0286 GPRESSAVG: 293000 11.4384 1.78861 -12.3657 3.41416 -2.39676 -8.56696 -12.0979 -8.89177 -11.112 TIMING: 293000 CPU: 769.984, 0.00260384/step Wall: 769.984, 0.00260384/step, 7.02097 hours remaining, 208.585938 MB of memory in use. ENERGY: 293000 645.1421 1869.9731 1887.0387 108.1415 -213149.3741 18287.9369 0.0000 0.0000 34433.6892 -155917.4527 298.0951 -190351.1418 -155821.8011 298.0727 24.9532 61.4543 560455.4292 -0.6456 -0.6901 PRESSURE: 294000 247.337 65.2495 51.387 65.2492 180.479 87.9108 51.3874 87.9094 20.5505 GPRESSURE: 294000 277.386 67.6743 87.3996 -10.8794 244.083 11.1052 69.1618 50.1241 35.1923 PRESSAVG: 294000 -6.17345 -3.99244 -0.382588 -3.99242 -1.4748 -17.4613 -0.382558 -17.4613 18.0632 GPRESSAVG: 294000 -5.76314 -3.881 -0.552566 -4.36428 -1.7721 -17.7623 0.151333 -17.0844 18.016 TIMING: 294000 CPU: 772.576, 0.00259221/step Wall: 772.576, 0.00259221/step, 6.98889 hours remaining, 208.785156 MB of memory in use. ENERGY: 294000 637.9362 1846.5007 1858.8143 113.6562 -213618.3795 18609.8639 0.0000 0.0000 34411.3964 -156140.2117 297.9021 -190551.6081 -156042.1685 298.0588 149.4556 185.5538 562401.4460 3.4716 3.4936 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 295000 WRITING COORDINATES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 295000 -278.524 -19.6263 -74.2689 -19.6254 18.1805 -54.0001 -74.2699 -54.0003 250.741 GPRESSURE: 295000 -233.025 12.5737 37.597 -30.4157 129.091 -18.8606 -61.8585 -39.469 199.685 PRESSAVG: 295000 2.14722 -7.65956 2.57521 -7.65954 3.3969 15.995 2.57521 15.995 -6.19647 GPRESSAVG: 295000 1.87376 -7.32205 2.55326 -7.45096 3.62727 15.6625 2.78481 16.0863 -6.16143 TIMING: 295000 CPU: 775.231, 0.00265471/step Wall: 775.231, 0.00265471/step, 7.15667 hours remaining, 208.785156 MB of memory in use. ENERGY: 295000 640.8358 1843.5133 1870.8180 110.4335 -212805.2960 18104.7029 0.0000 0.0000 34560.2599 -155674.7326 299.1908 -190234.9925 -155577.6034 299.1342 -3.2009 31.9170 560376.5619 -0.2174 -0.2201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 PRESSURE: 296000 219.864 -10.5785 106.39 -10.5792 200.472 28.5671 106.389 28.5661 -75.9523 GPRESSURE: 296000 313.292 -16.7184 83.9302 -14.664 164.701 -47.6441 84.9976 69.967 -37.455 PRESSAVG: 296000 -30.4828 -27.0289 -14.4302 -27.0289 -3.48897 -30.2573 -14.4302 -30.2573 41.7048 GPRESSAVG: 296000 -30.1371 -26.8993 -15.367 -27.0606 -3.58928 -30.3021 -13.8739 -30.56 41.6653 TIMING: 296000 CPU: 777.835, 0.00260456/step Wall: 777.835, 0.00260456/step, 7.02074 hours remaining, 208.785156 MB of memory in use. ENERGY: 296000 628.4080 1884.3252 1885.2238 99.9457 -213087.4113 18321.9592 0.0000 0.0000 34826.6943 -155440.8552 301.4974 -190267.5494 -155347.6267 299.6312 114.7948 146.8461 562210.2244 2.5777 2.6463 LDB: ============= START OF LOAD BALANCING ============== 781.977 LDB: ============== END OF LOAD BALANCING =============== 781.977 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 781.979 LDB: ============= START OF LOAD BALANCING ============== 782.239 LDB: Largest compute 5788 load 0.022042 is 18.4% of average load 0.119974 LDB: Average compute 0.001365 is 1.1% of average load 0.119974 LDB: TIME 782.243 LOAD: AVG 0.119974 MAX 0.170491 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.293 MB LDB: TIME 782.243 LOAD: AVG 0.119974 MAX 0.170491 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: TIME 782.243 LOAD: AVG 0.119974 MAX 0.170491 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: ============== END OF LOAD BALANCING =============== 782.245 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 782.25 PRESSURE: 297000 24.5368 -87.2676 4.31428 -87.267 -137.309 -53.1886 4.3159 -53.189 -282.968 GPRESSURE: 297000 19.4733 -52.5126 15.8097 -136.468 -78.3642 23.6953 92.6987 -71.5691 -246.741 PRESSAVG: 297000 29.8669 -38.524 2.11426 -38.524 -9.50736 -4.96082 2.11427 -4.96083 -0.848603 GPRESSAVG: 297000 29.731 -38.3774 2.57199 -38.7859 -9.53122 -4.90987 1.57705 -4.76333 -0.797254 TIMING: 297000 CPU: 780.447, 0.00261172/step Wall: 780.447, 0.00261172/step, 7.03931 hours remaining, 209.222656 MB of memory in use. ENERGY: 297000 596.0730 1874.9051 1874.6922 115.7980 -212176.9727 17733.4460 0.0000 0.0000 34719.5590 -155262.4995 300.5699 -189982.0585 -155163.4083 300.1413 -131.9131 -101.8772 562214.7003 6.5037 6.4675 PRESSURE: 298000 103.242 -22.0854 -97.4231 -22.0844 -7.42668 -3.33167 -97.4222 -3.33257 66.6383 GPRESSURE: 298000 170.122 -33.7554 -83.7418 89.315 17.4484 -38.9799 -128.455 56.761 73.1093 PRESSAVG: 298000 13.8052 -2.7313 -5.42377 -2.7313 17.9038 2.48852 -5.42383 2.48848 -31.2672 GPRESSAVG: 298000 14.1141 -3.41649 -5.4488 -2.29287 17.7654 2.6447 -5.52044 2.41239 -31.5342 TIMING: 298000 CPU: 783.042, 0.00259533/step Wall: 783.042, 0.00259533/step, 6.9944 hours remaining, 209.292969 MB of memory in use. ENERGY: 298000 608.5139 1895.6234 1851.7246 107.7758 -212833.0192 18326.9056 0.0000 0.0000 34456.5201 -155585.9558 298.2927 -190042.4759 -155490.3190 300.4802 54.1511 86.8931 562091.0154 0.1473 0.1151 PRESSURE: 299000 36.9721 -68.8961 -144.679 -68.8964 100.385 75.3558 -144.68 75.3554 -96.6988 GPRESSURE: 299000 54.1164 -63.8925 -154.587 -14.0326 116.6 89.8414 -87.0403 18.8137 -22.8437 PRESSAVG: 299000 48.6551 9.06815 28.1065 9.06818 17.6765 -9.77972 28.1065 -9.7797 -44.3382 GPRESSAVG: 299000 48.7975 9.70108 28.0017 8.80679 17.6251 -10.2036 27.7275 -9.17501 -44.2859 TIMING: 299000 CPU: 785.631, 0.00258861/step Wall: 785.631, 0.00258861/step, 6.97557 hours remaining, 209.292969 MB of memory in use. ENERGY: 299000 662.8456 1856.4730 1834.5000 93.0922 -212868.5996 18178.7122 0.0000 0.0000 34556.5772 -155686.3995 299.1589 -190242.9767 -155582.7052 299.3854 13.5528 49.2911 560785.6428 7.3311 7.3789 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 300000 32.6156 -28.4304 173.296 -28.4297 -139.688 252.948 173.296 252.948 69.22 GPRESSURE: 300000 76.3354 -56.6479 130.295 25.8081 -90.2601 167.453 90.7592 279.89 80.9577 PRESSAVG: 300000 22.039 11.8218 -3.6771 11.8218 8.78402 -29.8832 -3.67714 -29.8832 -11.1695 GPRESSAVG: 300000 21.8864 11.7343 -3.77921 11.8779 8.80798 -28.9362 -3.56691 -30.5621 -10.8231 TIMING: 300000 CPU: 788.267, 0.00263632/step Wall: 788.267, 0.00263632/step, 7.10341 hours remaining, 209.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300000 642.6788 1861.0387 1864.6310 104.8216 -212880.9888 18104.9867 0.0000 0.0000 34543.3506 -155759.4813 299.0444 -190302.8319 -155659.7481 299.4229 -12.6175 22.3443 562018.2215 6.5512 6.6237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 LDB: ============= START OF LOAD BALANCING ============== 792.41 LDB: ============== END OF LOAD BALANCING =============== 792.411 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 792.412 LDB: ============= START OF LOAD BALANCING ============== 792.672 LDB: Largest compute 5788 load 0.021644 is 18.0% of average load 0.120098 LDB: Average compute 0.001370 is 1.1% of average load 0.120098 LDB: TIME 792.675 LOAD: AVG 0.120098 MAX 0.172135 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 792.676 LOAD: AVG 0.120098 MAX 0.172135 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: TIME 792.676 LOAD: AVG 0.120098 MAX 0.172135 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 792.678 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 792.682 PRESSURE: 301000 -17.1042 -70.7861 64.4549 -70.7861 -123.702 123.665 64.4543 123.664 -175.801 GPRESSURE: 301000 52.6335 25.5439 94.9617 -50.3945 -97.6296 254.244 34.7099 88.439 -162.381 PRESSAVG: 301000 -7.63125 4.4566 1.83688 4.45661 8.87043 13.815 1.83688 13.815 -3.8084 GPRESSAVG: 301000 -7.18049 4.6614 1.76521 4.76927 8.93647 13.3389 2.2183 13.8955 -3.87358 TIMING: 301000 CPU: 790.875, 0.00260733/step Wall: 790.875, 0.00260733/step, 7.02458 hours remaining, 208.968750 MB of memory in use. ENERGY: 301000 633.2217 1854.8341 1883.5204 110.9843 -212659.9275 18024.3383 0.0000 0.0000 34598.1234 -155554.9053 299.5186 -190153.0287 -155448.5488 299.0174 -105.5355 -69.1258 560914.8937 -0.8564 -0.7059 PRESSURE: 302000 94.7972 -52.7796 -67.3113 -52.7796 -37.9343 -5.61507 -67.3137 -5.61572 -77.0403 GPRESSURE: 302000 99.0405 -28.4949 -99.7064 -111.664 7.78744 -20.8336 -60.399 -2.82571 -29.2445 PRESSAVG: 302000 -3.01244 -3.00982 3.49365 -3.00985 1.28979 -1.03793 3.49365 -1.03792 4.3918 GPRESSAVG: 302000 -3.20363 -3.02005 3.70802 -3.11789 1.57816 -0.956939 3.36064 -0.868859 4.42775 TIMING: 302000 CPU: 793.472, 0.00259772/step Wall: 793.472, 0.00259772/step, 6.99796 hours remaining, 209.167969 MB of memory in use. ENERGY: 302000 619.5512 1954.3511 1850.7734 123.7962 -212835.4437 18153.3349 0.0000 0.0000 34434.3769 -155699.2599 298.1010 -190133.6368 -155604.2651 299.4979 -6.7258 25.8612 561747.0505 0.8897 0.9341 PRESSURE: 303000 -136.556 90.491 138.41 90.4907 -134.682 147.578 138.411 147.578 202.267 GPRESSURE: 303000 -142.706 35.234 192.028 88.7523 -64.3418 145.494 81.9977 108.165 239.483 PRESSAVG: 303000 -0.58225 13.2144 -6.88793 13.2143 -23.4168 13.7782 -6.88792 13.7781 33.48 GPRESSAVG: 303000 -0.557339 13.1172 -6.92884 13.059 -23.6176 14.0805 -7.00788 13.6599 33.3782 TIMING: 303000 CPU: 796.065, 0.002593/step Wall: 796.065, 0.002593/step, 6.98454 hours remaining, 209.167969 MB of memory in use. ENERGY: 303000 638.8947 1936.1607 1882.9236 111.4088 -212636.9262 18132.1527 0.0000 0.0000 34244.4213 -155690.9643 296.4566 -189935.3856 -155592.3981 299.5889 -22.9905 10.8119 561801.7778 3.1603 3.0678 PRESSURE: 304000 86.2454 -44.4268 -47.3283 -44.4279 -158.171 43.8056 -47.3278 43.8054 -14.2351 GPRESSURE: 304000 51.1406 -49.8964 -53.1341 -67.839 -77.5466 15.7217 -27.8897 53.2157 34.1773 PRESSAVG: 304000 -6.66985 -10.4143 -10.8906 -10.4143 -3.3202 -21.7616 -10.8905 -21.7616 20.3646 GPRESSAVG: 304000 -6.76333 -9.78357 -10.8772 -10.7802 -3.46232 -21.8731 -11.1143 -21.4689 20.5738 TIMING: 304000 CPU: 798.66, 0.00259456/step Wall: 798.66, 0.00259456/step, 6.98802 hours remaining, 209.167969 MB of memory in use. ENERGY: 304000 650.1569 1880.7849 1888.6429 108.9147 -212806.0284 18150.4935 0.0000 0.0000 34484.8147 -155642.2207 298.5377 -190127.0354 -155532.9050 299.3902 -28.7202 2.5905 562802.7165 3.4582 3.4494 LDB: ============= START OF LOAD BALANCING ============== 802.8 LDB: ============== END OF LOAD BALANCING =============== 802.801 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 802.802 LDB: ============= START OF LOAD BALANCING ============== 803.061 LDB: Largest compute 5788 load 0.020983 is 17.5% of average load 0.120115 LDB: Average compute 0.001371 is 1.1% of average load 0.120115 LDB: TIME 803.065 LOAD: AVG 0.120115 MAX 0.168551 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 803.065 LOAD: AVG 0.120115 MAX 0.168551 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: TIME 803.065 LOAD: AVG 0.120115 MAX 0.168551 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: ============== END OF LOAD BALANCING =============== 803.067 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 803.071 PRESSURE: 305000 -148.693 211.077 85.4006 211.078 137.951 -73.3672 85.4013 -73.3673 -54.4973 GPRESSURE: 305000 -128.003 179.678 75.644 184.412 137.776 -56.4088 134.711 -56.4767 28.6531 PRESSAVG: 305000 21.6864 -13.0181 -38.1745 -13.0181 -31.9442 -3.4955 -38.1745 -3.49548 8.37705 GPRESSAVG: 305000 21.8907 -14.1635 -38.011 -12.1774 -31.9177 -3.87094 -38.091 -3.03707 8.20084 TIMING: 305000 CPU: 801.262, 0.00260228/step Wall: 801.262, 0.00260228/step, 7.00809 hours remaining, 207.683594 MB of memory in use. ENERGY: 305000 621.5631 1890.0595 1878.9876 116.4409 -213189.6303 18171.7362 0.0000 0.0000 34320.2370 -156190.6060 297.1129 -190510.8430 -156096.3014 298.2296 -21.7466 12.8087 561838.5419 -0.6269 -0.6087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 306000 -78.5674 50.2947 19.4257 50.2939 -83.5991 -68.719 19.4258 -68.72 17.6728 GPRESSURE: 306000 -37.4929 43.4678 -43.6117 119.911 -34.4705 -75.5525 73.413 -134.606 26.1044 PRESSAVG: 306000 -3.51456 -7.4516 6.43019 -7.45158 -4.12111 -26.4125 6.43017 -26.4125 3.31998 GPRESSAVG: 306000 -3.2864 -7.05654 6.57084 -7.7446 -4.10606 -26.1592 6.38095 -26.8157 3.11652 TIMING: 306000 CPU: 804.001, 0.00273879/step Wall: 804.001, 0.00273879/step, 7.37495 hours remaining, 207.683594 MB of memory in use. ENERGY: 306000 637.7459 1848.5574 1884.4521 108.9390 -213189.4692 18124.8190 0.0000 0.0000 34356.5005 -156228.4553 297.4269 -190584.9558 -156136.8820 297.9454 -48.1646 -15.2863 561477.2462 -1.4386 -1.4253 PRESSURE: 307000 -56.1119 115.344 -24.7426 115.345 -99.7299 -80.8518 -24.7415 -80.8521 -222.219 GPRESSURE: 307000 -6.51104 106.839 -5.83379 25.6928 -51.4185 -7.09729 -104.556 -136.049 -221.06 PRESSAVG: 307000 -30.2564 -3.80404 17.9461 -3.80406 3.50333 13.3481 17.9461 13.3481 38.9476 GPRESSAVG: 307000 -30.486 -3.30546 17.7671 -3.97735 3.76986 13.6804 18.1469 13.3418 39.0345 TIMING: 307000 CPU: 806.599, 0.00259776/step Wall: 806.599, 0.00259776/step, 6.99446 hours remaining, 207.683594 MB of memory in use. ENERGY: 307000 615.9359 1808.2156 1896.1968 102.9293 -212613.1679 17941.2942 0.0000 0.0000 34445.9940 -155802.6020 298.2016 -190248.5960 -155700.6244 298.5937 -126.0201 -92.9966 562591.2380 4.0649 4.1061 PRESSURE: 308000 -351.226 11.3079 -43.5549 11.3089 -7.15342 206.86 -43.5547 206.86 -52.3603 GPRESSURE: 308000 -323.585 22.9937 -57.0484 -23.9721 46.8199 139.31 -32.2514 145.04 -38.9025 PRESSAVG: 308000 -5.78121 14.8988 -12.3994 14.8987 -2.15127 11.8185 -12.3994 11.8185 11.1599 GPRESSAVG: 308000 -5.76207 14.9708 -12.6051 14.9636 -2.47633 11.6292 -12.2607 11.6235 11.1083 TIMING: 308000 CPU: 809.182, 0.00258293/step Wall: 809.182, 0.00258293/step, 6.95381 hours remaining, 207.683594 MB of memory in use. ENERGY: 308000 626.7843 1887.5581 1865.7334 117.9198 -213372.1125 18106.5748 0.0000 0.0000 34529.1790 -156238.3630 298.9218 -190767.5420 -156138.9291 298.3518 -136.9134 -105.2226 560024.5815 1.0758 0.9566 LDB: ============= START OF LOAD BALANCING ============== 813.322 LDB: ============== END OF LOAD BALANCING =============== 813.322 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 813.324 LDB: ============= START OF LOAD BALANCING ============== 813.583 LDB: Largest compute 5788 load 0.020945 is 17.4% of average load 0.120079 LDB: Average compute 0.001371 is 1.1% of average load 0.120079 LDB: TIME 813.587 LOAD: AVG 0.120079 MAX 0.169369 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.973 MB LDB: TIME 813.587 LOAD: AVG 0.120079 MAX 0.169369 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: TIME 813.587 LOAD: AVG 0.120079 MAX 0.169369 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 813.589 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 813.593 PRESSURE: 309000 -63.4701 -13.394 111.752 -13.3934 19.6519 -120.148 111.753 -120.148 -155.959 GPRESSURE: 309000 -87.2662 -25.8628 192.466 22.6679 56.4628 -38.0684 78.6675 -134.098 -76.4605 PRESSAVG: 309000 -5.06831 7.84796 8.76695 7.84794 -35.4128 1.89949 8.76696 1.89949 28.7517 GPRESSAVG: 309000 -5.33781 7.71893 8.93075 7.56369 -35.514 1.43296 8.55973 2.24097 28.8433 TIMING: 309000 CPU: 811.783, 0.0026009/step Wall: 811.783, 0.0026009/step, 7.00148 hours remaining, 207.867188 MB of memory in use. ENERGY: 309000 628.3740 1863.4687 1875.9792 102.8978 -213059.5986 18140.7055 0.0000 0.0000 34443.7652 -156004.4082 298.1823 -190448.1734 -155909.4004 298.2299 -66.5925 -35.7546 560834.0201 -3.9098 -4.0028 PRESSURE: 310000 -133.151 43.967 78.0343 43.9671 -15.5977 83.1382 78.0346 83.1373 -48.3973 GPRESSURE: 310000 -60.9953 -5.24565 215.247 61.4096 -19.2266 92.3829 -55.889 12.8778 -16.5243 PRESSAVG: 310000 5.63133 27.1393 -5.99715 27.1393 -23.377 47.2852 -5.99713 47.2852 -4.09719 GPRESSAVG: 310000 5.92308 27.3985 -6.09209 27.3275 -23.4965 47.3466 -5.85837 47.1144 -4.13893 TIMING: 310000 CPU: 814.379, 0.0025968/step Wall: 814.379, 0.0025968/step, 6.98971 hours remaining, 207.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310000 648.0580 1918.4888 1861.5164 110.5160 -213293.8152 18199.0265 0.0000 0.0000 34818.0080 -155738.2014 301.4222 -190556.2094 -155635.7030 298.9334 -65.7153 -32.2487 560677.0151 -7.2809 -7.2375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311000 -79.9868 7.28443 106.821 7.28439 60.1834 -189.66 106.823 -189.66 -382.717 GPRESSURE: 311000 -111.203 10.6423 21.305 -4.59718 133.58 -235.342 151.508 -193.015 -330.546 PRESSAVG: 311000 -14.7511 -24.5795 14.7666 -24.5795 -13.8806 11.3616 14.7666 11.3616 32.5761 GPRESSAVG: 311000 -15.0802 -24.5365 14.3317 -24.9882 -13.6276 11.3147 14.6167 11.0412 32.6658 TIMING: 311000 CPU: 817.057, 0.00267802/step Wall: 817.057, 0.00267802/step, 7.20761 hours remaining, 207.992188 MB of memory in use. ENERGY: 311000 657.5360 1920.0142 1862.3299 103.9531 -212739.6751 18070.2544 0.0000 0.0000 34520.1922 -155605.3953 298.8440 -190125.5874 -155509.3571 299.0054 -134.1733 -102.7230 563234.2446 1.3148 1.3193 PRESSURE: 312000 -69.3084 -38.8702 49.7672 -38.8702 -71.2127 84.0643 49.7677 84.0636 -36.9751 GPRESSURE: 312000 15.2882 -35.1702 29.8594 -13.9294 -112.688 13.3514 29.6901 131.832 24.4983 PRESSAVG: 312000 9.10388 9.46467 -11.6578 9.46466 -16.5953 7.82952 -11.6579 7.82951 18.9433 GPRESSAVG: 312000 9.18919 8.91242 -11.7692 9.90147 -16.728 7.7721 -11.5366 8.06283 19.0925 TIMING: 312000 CPU: 819.652, 0.00259434/step Wall: 819.652, 0.00259434/step, 6.98166 hours remaining, 207.992188 MB of memory in use. ENERGY: 312000 625.5225 1916.6659 1855.3403 101.3052 -212472.5841 18062.2379 0.0000 0.0000 34793.5276 -155117.9846 301.2102 -189911.5122 -155026.9786 299.9405 -59.1654 -24.3005 562902.7946 3.8173 3.8512 LDB: ============= START OF LOAD BALANCING ============== 823.795 LDB: ============== END OF LOAD BALANCING =============== 823.795 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 823.796 LDB: ============= START OF LOAD BALANCING ============== 824.058 LDB: Largest compute 5788 load 0.020493 is 17.1% of average load 0.120033 LDB: Average compute 0.001370 is 1.1% of average load 0.120033 LDB: TIME 824.062 LOAD: AVG 0.120033 MAX 0.17242 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.68 MB LDB: TIME 824.062 LOAD: AVG 0.120033 MAX 0.17242 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: TIME 824.062 LOAD: AVG 0.120033 MAX 0.17242 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: ============== END OF LOAD BALANCING =============== 824.064 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 824.068 PRESSURE: 313000 -40.1393 -24.6592 -52.1709 -24.6591 153.218 0.440597 -52.1707 0.440409 44.7888 GPRESSURE: 313000 32.6657 -147.899 -37.2771 6.11329 145.241 -80.3153 -69.4965 107.752 84.246 PRESSAVG: 313000 1.43237 -0.00504162 13.8642 -0.00498975 13.8367 18.83 13.8641 18.8301 -12.548 GPRESSAVG: 313000 1.644 -0.00953069 13.9669 0.152369 13.9126 18.7231 13.8998 18.8076 -12.8723 TIMING: 313000 CPU: 822.261, 0.00260868/step Wall: 822.261, 0.00260868/step, 7.01952 hours remaining, 206.398438 MB of memory in use. ENERGY: 313000 630.7957 1885.2453 1866.0653 117.8307 -212935.1255 18067.4891 0.0000 0.0000 34866.9858 -155500.7137 301.8462 -190367.6994 -155405.2172 300.1705 52.6225 87.3841 560654.5699 0.9070 0.8947 PRESSURE: 314000 245.761 13.8864 -19.9665 13.8864 -96.4411 -247.545 -19.9665 -247.546 -266.395 GPRESSURE: 314000 261.41 32.5761 7.69891 76.9967 -54.6057 -245.87 31.5504 -250.649 -242.679 PRESSAVG: 314000 -10.5915 -4.5612 -4.88828 -4.56119 -7.06837 -19.3722 -4.88831 -19.3722 11.2237 GPRESSAVG: 314000 -10.8473 -4.2043 -4.72893 -4.57424 -7.05941 -18.9709 -5.24345 -19.4827 11.5342 TIMING: 314000 CPU: 824.855, 0.00259453/step Wall: 824.855, 0.00259453/step, 6.98072 hours remaining, 206.398438 MB of memory in use. ENERGY: 314000 606.2543 1882.3940 1845.9614 99.2678 -212689.3911 18021.7622 0.0000 0.0000 34739.1701 -155494.5812 300.7397 -190233.7512 -155400.3522 300.0840 -39.0250 -11.9584 561831.6300 -2.1454 -2.1242 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 315000 11.1725 7.47123 -58.9489 7.47078 -18.4209 78.9809 -58.9499 78.981 -75.7349 GPRESSURE: 315000 80.7267 -14.8319 -22.0682 35.5339 8.86516 135.187 -106.376 32.1654 -58.3063 PRESSAVG: 315000 6.04643 10.0105 -27.7189 10.0104 14.7731 11.3205 -27.7188 11.3205 -26.2172 GPRESSAVG: 315000 6.28806 9.52859 -28.0434 10.0718 14.9176 10.7546 -27.2452 11.4333 -26.5946 TIMING: 315000 CPU: 827.482, 0.00262712/step Wall: 827.482, 0.00262712/step, 7.06769 hours remaining, 206.398438 MB of memory in use. ENERGY: 315000 670.8221 1887.9304 1862.8767 107.1955 -212709.2728 18241.9089 0.0000 0.0000 34518.4388 -155420.1004 298.8288 -189938.5392 -155319.3599 299.5837 -27.6611 10.4285 563203.8710 -1.7992 -1.7963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316000 -52.5073 -16.7937 60.0777 -16.7946 194.472 88.1747 60.0784 88.174 46.3389 GPRESSURE: 316000 10.7328 -81.7048 59.5728 33.4912 241.288 115.493 79.8233 -27.6708 35.9384 PRESSAVG: 316000 16.8304 -5.19611 6.91675 -5.19612 -2.59228 -3.72422 6.91675 -3.72424 -5.62133 GPRESSAVG: 316000 16.7784 -4.87776 7.01032 -5.97895 -2.60775 -3.46872 6.57572 -3.86212 -5.3967 TIMING: 316000 CPU: 830.085, 0.00260257/step Wall: 830.085, 0.00260257/step, 7.00092 hours remaining, 206.398438 MB of memory in use. ENERGY: 316000 643.0318 1853.1797 1874.4151 123.5092 -212536.2116 18300.7065 0.0000 0.0000 34549.4629 -155191.9063 299.0974 -189741.3692 -155095.0425 300.3955 62.7678 95.9862 564706.9311 2.8723 2.9246 LDB: ============= START OF LOAD BALANCING ============== 834.224 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 834.224 LDB: =============== DONE WITH MIGRATION ================ 834.226 LDB: ============= START OF LOAD BALANCING ============== 834.485 LDB: Largest compute 5788 load 0.021007 is 17.5% of average load 0.120136 LDB: Average compute 0.001368 is 1.1% of average load 0.120136 LDB: TIME 834.489 LOAD: AVG 0.120136 MAX 0.1689 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.223 MB LDB: TIME 834.489 LOAD: AVG 0.120136 MAX 0.1689 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 834.489 LOAD: AVG 0.120136 MAX 0.1689 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: ============== END OF LOAD BALANCING =============== 834.491 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 834.495 PRESSURE: 317000 117.765 -45.2565 -221.548 -45.2557 -225.751 -153.873 -221.547 -153.874 -171.306 GPRESSURE: 317000 130.015 -46.4497 -175.961 6.62349 -160.971 -76.1983 -239.811 -256.43 -146.396 PRESSAVG: 317000 -14.6119 -12.1182 7.54476 -12.1182 36.1312 10.6374 7.54476 10.6375 -20.7294 GPRESSAVG: 317000 -14.4663 -12.2343 7.65317 -11.6994 36.0916 10.71 7.66805 10.5135 -20.7697 TIMING: 317000 CPU: 832.691, 0.00260672/step Wall: 832.691, 0.00260672/step, 7.01136 hours remaining, 207.941406 MB of memory in use. ENERGY: 317000 674.8048 1866.6777 1843.2515 115.6387 -212160.0031 17954.1645 0.0000 0.0000 34414.9379 -155290.5279 297.9328 -189705.4658 -155196.4360 300.5317 -93.0976 -59.1173 563293.9328 0.2633 0.2852 PRESSURE: 318000 -47.7226 -141.688 -56.5738 -141.689 -114.364 51.9065 -56.5753 51.9058 -52.4309 GPRESSURE: 318000 -35.8293 -97.7987 8.79174 -172.212 -43.8362 59.5508 -57.719 143.142 -46.7076 PRESSAVG: 318000 3.28761 0.32415 -30.0791 0.324147 -35.9845 2.04138 -30.0791 2.04137 34.8405 GPRESSAVG: 318000 2.933 -0.0804666 -29.8043 0.38432 -35.6599 2.24257 -30.3774 2.16936 34.8368 TIMING: 318000 CPU: 835.294, 0.00260252/step Wall: 835.294, 0.00260252/step, 6.99933 hours remaining, 207.941406 MB of memory in use. ENERGY: 318000 611.0921 1855.5622 1886.7520 106.7715 -212636.7962 18021.3367 0.0000 0.0000 34631.7423 -155523.5394 299.8097 -190155.2817 -155433.4636 299.4783 -71.5059 -42.1244 563379.6891 0.7146 0.7033 PRESSURE: 319000 -21.3145 -29.537 -54.5976 -29.5376 40.8161 -55.9385 -54.5983 -55.9384 -77.1566 GPRESSURE: 319000 14.982 -30.8243 -75.1108 -51.9248 49.0777 -33.9421 14.8947 -168.518 -17.6741 PRESSAVG: 319000 34.7792 -8.74866 12.9851 -8.7486 -48.3765 1.09726 12.9851 1.09727 12.8285 GPRESSAVG: 319000 34.8704 -8.40407 12.5167 -8.67949 -48.5337 1.10294 13.5261 0.923845 12.8125 TIMING: 319000 CPU: 837.893, 0.0025991/step Wall: 837.893, 0.0025991/step, 6.98942 hours remaining, 207.941406 MB of memory in use. ENERGY: 319000 614.5881 1912.9402 1882.7786 105.7937 -212882.7746 18163.4362 0.0000 0.0000 34668.3026 -155534.9351 300.1262 -190203.2378 -155441.3748 300.0321 -19.2183 15.4619 563275.6227 -0.2563 -0.2836 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 320000 -148.594 -83.6724 81.6162 -83.6732 -51.7516 8.55195 81.6163 8.55148 -98.829 GPRESSURE: 320000 -60.1714 -46.725 30.3021 -72.4618 -71.6834 56.764 7.25677 -26.3342 -64.8613 PRESSAVG: 320000 -8.24985 3.45414 16.1554 3.45412 7.2452 -26.1295 16.1553 -26.1294 29.9539 GPRESSAVG: 320000 -7.99595 3.47021 16.5127 2.94226 7.2224 -26.2531 15.7521 -26.1421 29.7826 TIMING: 320000 CPU: 840.779, 0.00288626/step Wall: 840.779, 0.00288626/step, 7.76084 hours remaining, 207.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320000 627.2477 1823.4095 1890.8726 109.0584 -212946.8352 18158.9706 0.0000 0.0000 34347.0550 -155990.2213 297.3451 -190337.2763 -155899.3775 298.9495 -99.7248 -65.5720 563051.7416 9.6497 9.6697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 LDB: ============= START OF LOAD BALANCING ============== 844.949 LDB: ============== END OF LOAD BALANCING =============== 844.949 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 844.95 LDB: ============= START OF LOAD BALANCING ============== 845.21 LDB: Largest compute 5785 load 0.019857 is 16.5% of average load 0.120076 LDB: Average compute 0.001366 is 1.1% of average load 0.120076 LDB: TIME 845.214 LOAD: AVG 0.120076 MAX 0.170123 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 845.214 LOAD: AVG 0.120076 MAX 0.170123 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 845.215 LOAD: AVG 0.120076 MAX 0.170123 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: ============== END OF LOAD BALANCING =============== 845.217 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 845.221 PRESSURE: 321000 104.43 28.966 -16.4692 28.9652 -49.968 -21.0314 -16.4686 -21.0314 -144.724 GPRESSURE: 321000 139.742 81.4198 -20.0115 30.2477 12.4356 -71.5564 -30.0451 -38.7354 -135.632 PRESSAVG: 321000 5.0509 -29.554 21.471 -29.554 -1.05862 30.1158 21.471 30.1158 -13.4188 GPRESSAVG: 321000 4.74035 -29.5514 21.584 -29.4324 -1.21273 30.016 21.468 30.1189 -13.1778 TIMING: 321000 CPU: 843.413, 0.00263319/step Wall: 843.413, 0.00263319/step, 7.07962 hours remaining, 208.394531 MB of memory in use. ENERGY: 321000 614.0759 1877.2079 1868.8304 108.2801 -212934.4223 18219.8967 0.0000 0.0000 34872.7129 -155373.4183 301.8958 -190246.1312 -155278.8549 298.9785 -30.0872 5.5154 562967.1277 -3.1422 -3.2167 PRESSURE: 322000 -221.069 -97.489 -69.6063 -97.4893 -315.101 176.679 -69.6052 176.679 -125.061 GPRESSURE: 322000 -221.914 -67.8535 -32.8123 -68.7638 -243.191 250.296 -36.76 158.025 -80.811 PRESSAVG: 322000 -44.29 -9.57171 -2.90341 -9.57172 32.8034 -13.0435 -2.90339 -13.0436 11.1497 GPRESSAVG: 322000 -44.3303 -9.7145 -3.07948 -9.43507 33.0987 -12.6951 -2.79148 -13.0292 11.1092 TIMING: 322000 CPU: 846.007, 0.00259421/step Wall: 846.007, 0.00259421/step, 6.9741 hours remaining, 208.394531 MB of memory in use. ENERGY: 322000 644.8589 1859.2629 1877.1507 103.9989 -212690.2992 17935.7311 0.0000 0.0000 34387.5485 -155881.7482 297.6956 -190269.2966 -155793.0046 299.7386 -220.4103 -181.9720 562236.3440 -0.1123 -0.0408 PRESSURE: 323000 87.5725 -142.075 50.1578 -142.075 -178.681 131.668 50.1588 131.668 137.618 GPRESSURE: 323000 78.0755 -154.687 32.7954 -178.792 -88.0947 14.1686 81.7948 136.412 157.934 PRESSAVG: 323000 -13.206 22.7956 -19.1879 22.7956 -17.3812 31.5745 -19.188 31.5744 27.1262 GPRESSAVG: 323000 -13.181 23.1178 -19.0195 22.7693 -17.4425 31.2775 -19.3575 31.5413 27.2164 TIMING: 323000 CPU: 848.612, 0.00260516/step Wall: 848.612, 0.00260516/step, 7.00281 hours remaining, 208.394531 MB of memory in use. ENERGY: 323000 670.4115 1875.3667 1922.4196 97.8119 -212832.5603 18204.5570 0.0000 0.0000 34763.2412 -155298.7521 300.9481 -190061.9934 -155203.1073 299.5092 15.5030 49.3050 561153.6523 -1.1536 -1.1357 PRESSURE: 324000 -211.498 73.5268 149.118 73.5273 -87.2575 -23.6033 149.118 -23.6017 80.2947 GPRESSURE: 324000 -147.954 -11.6811 108.956 54.7577 -71.264 -49.678 189.6 -14.3261 98.1995 PRESSAVG: 324000 -3.54608 12.5253 9.22442 12.5253 -6.33547 -19.2365 9.22441 -19.2365 18.3826 GPRESSAVG: 324000 -3.63214 12.6907 9.00549 12.0788 -6.12445 -19.5919 9.13885 -19.056 18.0755 TIMING: 324000 CPU: 851.215, 0.00260273/step Wall: 851.215, 0.00260273/step, 6.99556 hours remaining, 208.394531 MB of memory in use. ENERGY: 324000 630.7168 1873.3085 1874.5914 116.8631 -212486.2298 17894.8857 0.0000 0.0000 34796.1242 -155299.7402 301.2327 -190095.8644 -155205.1059 300.5094 -72.8202 -40.3396 563220.4571 2.8337 2.7730 LDB: ============= START OF LOAD BALANCING ============== 855.357 LDB: ============== END OF LOAD BALANCING =============== 855.357 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 855.359 LDB: ============= START OF LOAD BALANCING ============== 855.618 LDB: Largest compute 5785 load 0.021032 is 17.5% of average load 0.120076 LDB: Average compute 0.001376 is 1.1% of average load 0.120076 LDB: TIME 855.622 LOAD: AVG 0.120076 MAX 0.16858 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.969 MB LDB: TIME 855.622 LOAD: AVG 0.120076 MAX 0.16858 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: TIME 855.622 LOAD: AVG 0.120076 MAX 0.16858 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: ============== END OF LOAD BALANCING =============== 855.624 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 855.629 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 325000 -125.464 -101.968 -39.3643 -101.968 -162.05 84.9064 -39.3654 84.9064 -292.67 GPRESSURE: 325000 -85.7563 -71.8556 -12.9669 -179.329 -112.907 64.0343 -89.5409 86.6708 -287.701 PRESSAVG: 325000 -22.0122 -42.5354 -30.5213 -42.5355 5.39696 24.9621 -30.5213 24.9622 10.3895 GPRESSAVG: 325000 -22.0243 -42.8874 -30.6513 -42.2071 5.4761 25.4217 -30.3008 24.9761 10.1504 TIMING: 325000 CPU: 853.906, 0.00269179/step Wall: 853.906, 0.00269179/step, 7.23418 hours remaining, 207.753906 MB of memory in use. ENERGY: 325000 631.6785 1876.8533 1872.3709 105.7402 -212217.0501 17754.9576 0.0000 0.0000 34537.5923 -155437.8572 298.9946 -189975.4495 -155344.8437 299.7552 -193.3945 -162.1216 561878.8945 -2.0753 -2.1326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 PRESSURE: 326000 -72.2296 -19.9659 -89.2528 -19.9653 -0.314019 2.94305 -89.2525 2.94161 236.299 GPRESSURE: 326000 -89.7532 -91.1354 62.3449 37.9212 86.791 14.1586 -171.366 -63.1636 259.843 PRESSAVG: 326000 -0.0662431 1.63362 4.96095 1.63357 -3.28038 -26.8996 4.96095 -26.8996 2.7178 GPRESSAVG: 326000 -0.257671 1.92017 5.31344 1.84818 -3.34526 -26.7706 5.10169 -26.9147 2.91703 TIMING: 326000 CPU: 856.504, 0.00259758/step Wall: 856.504, 0.00259758/step, 6.98028 hours remaining, 207.753906 MB of memory in use. ENERGY: 326000 632.5103 1819.7091 1899.8537 118.4708 -213018.8820 18267.4585 0.0000 0.0000 34705.2551 -155575.6245 300.4461 -190280.8796 -155479.1504 299.8901 54.5850 85.6269 561502.2559 -0.2096 -0.2286 PRESSURE: 327000 -113.397 30.0584 -44.4461 30.0587 28.0655 41.1806 -44.4448 41.1808 -169.804 GPRESSURE: 327000 -90.3902 -7.08807 -36.0986 45.5741 75.3206 14.5366 -75.8685 82.9797 -123.533 PRESSAVG: 327000 -33.5722 -19.6109 -28.6761 -19.6109 -11.5918 0.592017 -28.676 0.592002 44.5876 GPRESSAVG: 327000 -33.5419 -20.258 -28.6588 -19.4599 -11.5828 0.718419 -28.8767 0.770051 44.6455 TIMING: 327000 CPU: 859.097, 0.00259305/step Wall: 859.097, 0.00259305/step, 6.96738 hours remaining, 207.753906 MB of memory in use. ENERGY: 327000 647.5196 1882.4668 1885.6105 110.4869 -212346.7828 17892.1149 0.0000 0.0000 34620.4214 -155308.1626 299.7116 -189928.5840 -155214.8951 300.2142 -85.0452 -46.2007 563200.7635 -0.1921 -0.1597 PRESSURE: 328000 -136.436 -150.081 -0.663704 -150.081 39.1256 -100.332 -0.66385 -100.333 -26.8274 GPRESSURE: 328000 -139.701 -191.447 -84.2466 -119.73 98.0845 -52.8952 2.75865 -167.482 25.512 PRESSAVG: 328000 -18.2082 -11.2565 4.69977 -11.2565 -18.2888 -14.5056 4.69976 -14.5056 42.1851 GPRESSAVG: 328000 -18.009 -11.2834 4.95374 -11.0943 -18.2209 -14.8444 4.72898 -14.4209 42.3423 TIMING: 328000 CPU: 861.697, 0.00260032/step Wall: 861.697, 0.00260032/step, 6.98619 hours remaining, 207.753906 MB of memory in use. ENERGY: 328000 652.1471 1928.2325 1875.8266 98.2056 -212543.7844 18112.8387 0.0000 0.0000 34781.9495 -155094.5843 301.1100 -189876.5338 -154993.5208 300.6503 -41.3793 -5.3683 564517.4960 1.8960 2.0375 LDB: ============= START OF LOAD BALANCING ============== 865.841 LDB: ============== END OF LOAD BALANCING =============== 865.841 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 865.842 LDB: ============= START OF LOAD BALANCING ============== 866.102 LDB: Largest compute 5785 load 0.020146 is 16.8% of average load 0.120027 LDB: Average compute 0.001370 is 1.1% of average load 0.120027 LDB: TIME 866.106 LOAD: AVG 0.120027 MAX 0.169914 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 866.106 LOAD: AVG 0.120027 MAX 0.169914 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: TIME 866.106 LOAD: AVG 0.120027 MAX 0.169914 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 866.108 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 866.113 PRESSURE: 329000 -115.249 -41.8909 -74.9078 -41.8901 -347.164 16.7635 -74.9076 16.7637 40.5745 GPRESSURE: 329000 -88.2649 -84.3919 -54.4843 -70.1017 -286.059 -50.9058 -78.2335 -14.7631 74.5375 PRESSAVG: 329000 32.6562 16.5694 -0.170577 16.5694 -11.6216 -9.82614 -0.170576 -9.82617 -2.27813 GPRESSAVG: 329000 32.8601 16.7762 -0.120626 15.926 -11.8747 -9.99044 0.0980593 -10.2039 -2.18105 TIMING: 329000 CPU: 864.305, 0.00260782/step Wall: 864.305, 0.00260782/step, 7.00563 hours remaining, 208.515625 MB of memory in use. ENERGY: 329000 655.7531 1882.3570 1851.2273 103.7276 -212299.4480 18052.3165 0.0000 0.0000 34745.8829 -155008.1837 300.7978 -189754.0665 -154908.3171 300.4996 -140.6130 -99.9288 562953.9674 6.2522 6.2681 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 330000 -135.398 16.3915 103.392 16.3909 79.0761 -51.6217 103.394 -51.6221 149.646 GPRESSURE: 330000 -148.087 19.2438 55.4522 40.0169 176.395 -143.746 144.312 -19.0628 163.955 PRESSAVG: 330000 -14.5598 -1.7748 -11.9262 -1.77479 26.5275 -17.7885 -11.9262 -17.7885 3.95016 GPRESSAVG: 330000 -14.5162 -1.74521 -11.7154 -1.71544 26.7037 -17.3996 -12.1181 -17.6943 4.09408 TIMING: 330000 CPU: 866.934, 0.0026284/step Wall: 866.934, 0.0026284/step, 7.06016 hours remaining, 208.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330000 628.8084 1836.0582 1904.0283 95.6446 -212712.7276 18129.0305 0.0000 0.0000 34781.5521 -155337.6055 301.1066 -190119.1576 -155247.8753 300.6942 31.1082 64.0879 562662.2027 5.3060 5.4272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 PRESSURE: 331000 2.68938 13.1594 117.946 13.1599 -60.7542 67.6281 117.947 67.6267 -197.539 GPRESSURE: 331000 74.0563 5.72385 172.724 46.0375 -39.5466 52.0164 69.9046 93.8155 -193.056 PRESSAVG: 331000 -5.24607 12.4436 7.64177 12.4436 26.0532 19.2417 7.64176 19.2418 -9.90027 GPRESSAVG: 331000 -5.37965 12.5089 7.37093 12.7875 26.2888 18.7807 7.55135 19.1073 -10.0065 TIMING: 331000 CPU: 869.535, 0.00260154/step Wall: 869.535, 0.00260154/step, 6.98729 hours remaining, 208.515625 MB of memory in use. ENERGY: 331000 640.7602 1917.3709 1875.9414 99.2617 -212455.0237 18010.4209 0.0000 0.0000 34268.6151 -155642.6534 296.6660 -189911.2685 -155555.0165 299.7257 -85.2013 -52.8487 562686.5538 3.6356 3.6342 PRESSURE: 332000 21.2898 216.829 26.512 216.83 -101.979 243.014 26.5098 243.015 119.925 GPRESSURE: 332000 46.6221 222.11 -5.83756 172.554 -13.6689 184.71 53.7883 306.527 99.6392 PRESSAVG: 332000 22.4034 -20.7821 11.9819 -20.7821 4.33843 -26.8208 11.9819 -26.8209 -20.6569 GPRESSAVG: 332000 22.3919 -20.9458 12.2624 -21.0812 3.99434 -26.7756 11.7686 -26.6838 -20.1467 TIMING: 332000 CPU: 872.125, 0.00259027/step Wall: 872.125, 0.00259027/step, 6.9563 hours remaining, 208.515625 MB of memory in use. ENERGY: 332000 617.1479 1840.6276 1877.1649 109.8386 -212405.1820 17931.0728 0.0000 0.0000 34394.4780 -155634.8522 297.7556 -190029.3302 -155542.0310 299.6467 13.0787 44.1975 561652.4557 2.0283 2.0799 LDB: ============= START OF LOAD BALANCING ============== 876.266 LDB: ============== END OF LOAD BALANCING =============== 876.266 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 876.268 LDB: ============= START OF LOAD BALANCING ============== 876.528 LDB: Largest compute 5788 load 0.020778 is 17.3% of average load 0.120135 LDB: Average compute 0.001366 is 1.1% of average load 0.120135 LDB: TIME 876.532 LOAD: AVG 0.120135 MAX 0.17025 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.801 MB LDB: TIME 876.533 LOAD: AVG 0.120135 MAX 0.17025 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.801 MB LDB: TIME 876.533 LOAD: AVG 0.120135 MAX 0.17025 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.801 MB LDB: ============== END OF LOAD BALANCING =============== 876.535 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 876.539 PRESSURE: 333000 -84.3053 54.191 -65.9742 54.1905 -158.914 -126.552 -65.9737 -126.552 -111.959 GPRESSURE: 333000 -60.8146 13.5407 -37.8433 45.5309 -169.661 -134.241 -133.409 -138.215 -22.5578 PRESSAVG: 333000 4.84621 -1.20357 -8.23487 -1.20355 26.5618 -0.999982 -8.23491 -1.00002 -4.81348 GPRESSAVG: 333000 4.8595 -1.06047 -8.59005 -1.32766 26.4003 -0.47546 -7.61555 -1.33722 -4.95697 TIMING: 333000 CPU: 874.731, 0.00260586/step Wall: 874.731, 0.00260586/step, 6.99745 hours remaining, 208.394531 MB of memory in use. ENERGY: 333000 640.0642 1832.3247 1872.9585 97.0592 -212580.5404 18020.6334 0.0000 0.0000 34688.8290 -155428.6713 300.3039 -190117.5003 -155334.9937 299.2524 -118.3926 -84.3445 562884.5669 8.8648 8.7676 PRESSURE: 334000 75.1119 0.958051 89.1446 0.957228 57.2958 128.768 89.1439 128.768 157.073 GPRESSURE: 334000 99.9515 25.8584 146.818 93.4831 100.097 131.679 21.8492 162.804 196.866 PRESSAVG: 334000 26.0048 20.6583 -10.5358 20.6584 -18.5499 -7.83732 -10.5358 -7.83732 -1.93578 GPRESSAVG: 334000 26.1179 20.7354 -10.6761 20.6675 -18.382 -7.93815 -10.995 -8.01695 -2.18744 TIMING: 334000 CPU: 877.327, 0.00259594/step Wall: 877.327, 0.00259594/step, 6.97009 hours remaining, 208.394531 MB of memory in use. ENERGY: 334000 618.1817 1880.4937 1856.3706 121.0100 -212799.7124 18289.5425 0.0000 0.0000 34597.1555 -155436.9585 299.5102 -190034.1140 -155346.1233 300.1016 96.4934 132.3049 561639.8084 1.8397 1.8495 PRESSURE: 335000 -57.0531 42.6719 102.292 42.6722 210.818 151.01 102.292 151.01 45.252 GPRESSURE: 335000 4.88086 56.6797 36.5499 36.816 247.63 40.5469 111.205 229.846 43.4645 PRESSAVG: 335000 0.773423 4.84163 -6.88441 4.84168 -14.4605 2.63795 -6.88442 2.6379 19.3469 GPRESSAVG: 335000 0.831213 4.26551 -7.03681 5.10932 -14.4742 2.62293 -6.63657 3.09683 19.2132 TIMING: 335000 CPU: 879.92, 0.00259247/step Wall: 879.92, 0.00259247/step, 6.96007 hours remaining, 208.394531 MB of memory in use. ENERGY: 335000 638.4248 1922.3587 1897.5240 108.1623 -212876.1268 18133.6789 0.0000 0.0000 34643.3560 -155532.6222 299.9102 -190175.9782 -155439.2320 300.3111 66.3389 98.6584 560828.4733 1.8866 1.8568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 336000 -98.0224 -97.4233 -67.8442 -97.4231 -248.234 14.7365 -67.8448 14.7362 -118.646 GPRESSURE: 336000 -83.2096 -86.9189 -69.9866 -147.258 -246.628 -46.6366 -128.021 147.992 -45.5932 PRESSAVG: 336000 27.4203 -0.93293 -15.0111 -0.932892 -3.90512 28.3372 -15.0112 28.3373 -29.2263 GPRESSAVG: 336000 27.1813 -0.836635 -15.0932 -0.946105 -3.87046 28.184 -15.0195 28.1594 -29.0831 TIMING: 336000 CPU: 882.54, 0.00262054/step Wall: 882.54, 0.00262054/step, 7.03468 hours remaining, 208.394531 MB of memory in use. ENERGY: 336000 672.3214 1908.4452 1881.7942 114.5304 -212930.1047 18050.6397 0.0000 0.0000 34801.5815 -155500.7923 301.2800 -190302.3738 -155402.2441 299.6597 -154.9674 -125.1435 563057.9175 -1.9037 -1.9241 LDB: ============= START OF LOAD BALANCING ============== 886.684 LDB: ============== END OF LOAD BALANCING =============== 886.684 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 886.686 LDB: ============= START OF LOAD BALANCING ============== 886.947 LDB: Largest compute 5788 load 0.020067 is 16.7% of average load 0.119932 LDB: Average compute 0.001374 is 1.1% of average load 0.119932 LDB: TIME 886.951 LOAD: AVG 0.119932 MAX 0.169736 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 886.951 LOAD: AVG 0.119932 MAX 0.169736 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: TIME 886.951 LOAD: AVG 0.119932 MAX 0.169736 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: ============== END OF LOAD BALANCING =============== 886.953 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 886.957 PRESSURE: 337000 -102.888 -2.50277 -39.9161 -2.5021 -124.722 73.1117 -39.9152 73.1111 -83.5923 GPRESSURE: 337000 -37.9102 59.0476 -7.81516 -7.22687 -75.1886 62.5212 15.9077 89.3894 -99.7293 PRESSAVG: 337000 -4.28062 -16.6815 -8.55819 -16.6814 12.535 4.35452 -8.55822 4.35455 -15.3977 GPRESSAVG: 337000 -4.08418 -17.0234 -8.12213 -16.7869 12.6329 4.08236 -8.60756 4.18879 -15.7208 TIMING: 337000 CPU: 885.153, 0.00261304/step Wall: 885.153, 0.00261304/step, 7.01383 hours remaining, 208.515625 MB of memory in use. ENERGY: 337000 696.6441 1865.3830 1864.4938 108.0622 -213069.0203 18153.6457 0.0000 0.0000 34477.0236 -155903.7679 298.4702 -190380.7915 -155813.4709 298.9217 -103.7340 -70.9427 560431.0502 -2.3811 -2.3907 PRESSURE: 338000 -29.4349 -73.373 39.4006 -73.3725 212.968 18.5313 39.4007 18.5301 -59.0338 GPRESSURE: 338000 30.4517 -2.33753 -44.5846 -136.81 229.965 0.253594 -21.7506 12.7924 -34.5957 PRESSAVG: 338000 22.1205 10.7344 3.7155 10.7344 -8.02851 10.5944 3.71552 10.5944 3.37069 GPRESSAVG: 338000 22.1455 10.9912 3.70152 10.5255 -7.89272 10.656 3.6045 10.5744 3.32149 TIMING: 338000 CPU: 887.751, 0.0025973/step Wall: 887.751, 0.0025973/step, 6.97087 hours remaining, 208.585938 MB of memory in use. ENERGY: 338000 611.2670 1897.3447 1896.0005 104.7890 -213585.9377 18504.6633 0.0000 0.0000 34585.4306 -155986.4424 299.4087 -190571.8730 -155888.4915 298.5639 41.4998 75.2737 561179.1483 5.8209 5.8581 PRESSURE: 339000 68.2611 -56.5525 -10.3888 -56.5527 -144.071 -7.85682 -10.388 -7.85751 -17.7627 GPRESSURE: 339000 107.264 -45.5864 3.4148 -87.3083 -119.002 20.1796 33.4214 24.0947 19.7081 PRESSAVG: 339000 31.4937 0.0174556 -1.41174 0.0174768 -35.0539 1.22748 -1.41171 1.22749 0.166097 GPRESSAVG: 339000 31.3348 0.564059 -1.49989 -0.299363 -35.1208 1.25524 -1.24625 1.10557 0.369119 TIMING: 339000 CPU: 890.347, 0.0025963/step Wall: 890.347, 0.0025963/step, 6.96747 hours remaining, 208.585938 MB of memory in use. ENERGY: 339000 626.9795 1882.1170 1853.7671 112.6975 -212780.3470 18083.6924 0.0000 0.0000 34720.3851 -155500.7082 300.5770 -190221.0934 -155399.1017 299.3992 -31.1908 2.6565 563396.5652 -1.1314 -1.1390 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 340000 79.5595 34.8224 81.6106 34.8234 -48.5538 -147.269 81.6101 -147.269 71.0591 GPRESSURE: 340000 134.102 -15.8144 83.3599 48.4167 -23.1283 -135.417 38.0502 -121.044 102.486 PRESSAVG: 340000 -10.5293 9.73441 -18.7744 9.73442 -0.578054 30.5035 -18.7745 30.5036 19.0305 GPRESSAVG: 340000 -10.4374 8.9149 -19.1358 10.0804 -0.53149 30.4548 -18.5152 30.2807 19.1641 TIMING: 340000 CPU: 893.026, 0.00267896/step Wall: 893.026, 0.00267896/step, 7.18855 hours remaining, 208.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340000 622.7939 1867.8604 1862.6949 113.4630 -212856.9007 18105.2613 0.0000 0.0000 34695.7053 -155589.1219 300.3634 -190284.8272 -155488.9954 299.4351 34.0216 71.1532 560177.1938 2.6411 2.7317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 897.176 LDB: ============== END OF LOAD BALANCING =============== 897.176 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 897.177 LDB: ============= START OF LOAD BALANCING ============== 897.438 LDB: Largest compute 5785 load 0.019936 is 16.6% of average load 0.120031 LDB: Average compute 0.001365 is 1.1% of average load 0.120031 LDB: TIME 897.442 LOAD: AVG 0.120031 MAX 0.170994 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.871 MB LDB: TIME 897.442 LOAD: AVG 0.120031 MAX 0.170994 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 897.442 LOAD: AVG 0.120031 MAX 0.170994 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 897.444 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 897.449 PRESSURE: 341000 133.876 51.397 -202.751 51.3988 208.439 124.493 -202.752 124.495 39.0946 GPRESSURE: 341000 174.304 72.7485 -65.446 55.251 217.269 76.3043 -263.854 125.06 88.2817 PRESSAVG: 341000 -4.86391 2.59902 5.02989 2.59902 -4.15063 8.46059 5.02989 8.4606 31.3722 GPRESSAVG: 341000 -4.5381 2.99894 5.51161 2.57294 -4.14428 8.71637 4.58701 8.64439 31.3692 TIMING: 341000 CPU: 895.641, 0.00261564/step Wall: 895.641, 0.00261564/step, 7.0179 hours remaining, 207.292969 MB of memory in use. ENERGY: 341000 650.7764 1897.4241 1839.2497 102.3284 -212990.6403 18481.4993 0.0000 0.0000 34471.4552 -155547.9073 298.4220 -190019.3625 -155446.2134 299.3836 127.1366 159.9514 563602.5617 7.4525 7.5623 PRESSURE: 342000 126.801 32.3953 139.36 32.3953 -28.1144 -37.2646 139.36 -37.2631 34.8474 GPRESSURE: 342000 147.86 96.1104 185.003 -10.8488 6.20756 -60.6397 157.077 -3.13229 74.6426 PRESSAVG: 342000 -8.44006 5.0359 15.6002 5.03589 3.2528 -7.45517 15.6002 -7.45512 3.76666 GPRESSAVG: 342000 -8.85855 5.46386 15.4675 4.85678 3.36068 -7.77936 15.7605 -6.90723 4.2081 TIMING: 342000 CPU: 898.238, 0.00259646/step Wall: 898.238, 0.00259646/step, 6.96572 hours remaining, 207.292969 MB of memory in use. ENERGY: 342000 649.0965 1920.8997 1850.0284 101.2602 -213152.3375 18357.5380 0.0000 0.0000 34504.3968 -155769.1179 298.7072 -190273.5147 -155669.2262 299.6283 44.5112 76.2369 563452.3363 -0.4735 -0.4299 PRESSURE: 343000 -346.602 -2.18105 121.71 -2.18 -128.621 65.7566 121.71 65.7567 -163.128 GPRESSURE: 343000 -250.618 -61.0287 123.203 -3.28559 -101.647 57.9308 104.203 27.2992 -174.678 PRESSAVG: 343000 0.0668337 19.7561 16.0302 19.7561 7.06208 9.45026 16.0302 9.4503 -23.2656 GPRESSAVG: 343000 0.241325 19.7583 16.5246 19.8203 7.01147 9.53923 15.8267 8.98572 -23.2434 TIMING: 343000 CPU: 900.838, 0.00259982/step Wall: 900.838, 0.00259982/step, 6.97402 hours remaining, 207.292969 MB of memory in use. ENERGY: 343000 653.2292 1896.6107 1865.1678 91.8158 -212757.9755 17937.3067 0.0000 0.0000 34472.3507 -155841.4945 298.4298 -190313.8453 -155754.7767 298.8163 -212.7840 -175.6476 563704.9217 -5.3789 -5.3302 PRESSURE: 344000 -15.1254 -170.715 78.9127 -170.714 -153.487 -25.3243 78.9125 -25.3242 70.919 GPRESSURE: 344000 -45.2983 -106.32 66.073 -209.763 -112.313 14.561 95.4321 -10.4005 164.675 PRESSAVG: 344000 -11.9099 -3.06424 11.7014 -3.06422 19.5189 -16.7119 11.7014 -16.7119 -15.1472 GPRESSAVG: 344000 -11.9022 -3.12269 11.3539 -3.04628 19.4879 -17.0786 11.785 -16.236 -14.9729 TIMING: 344000 CPU: 903.437, 0.00259886/step Wall: 903.437, 0.00259886/step, 6.97073 hours remaining, 207.292969 MB of memory in use. ENERGY: 344000 679.2543 1919.9670 1864.4959 97.7426 -212898.5242 18046.4002 0.0000 0.0000 34694.3326 -155596.3317 300.3515 -190290.6643 -155502.1212 298.6400 -32.5643 2.3544 562419.1749 -2.5127 -2.4624 LDB: ============= START OF LOAD BALANCING ============== 907.58 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 907.58 LDB: =============== DONE WITH MIGRATION ================ 907.581 LDB: ============= START OF LOAD BALANCING ============== 907.842 LDB: Largest compute 5785 load 0.020404 is 17.0% of average load 0.120190 LDB: Average compute 0.001373 is 1.1% of average load 0.120190 LDB: TIME 907.845 LOAD: AVG 0.12019 MAX 0.16964 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.113 MB LDB: TIME 907.846 LOAD: AVG 0.12019 MAX 0.16964 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: TIME 907.846 LOAD: AVG 0.12019 MAX 0.16964 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: ============== END OF LOAD BALANCING =============== 907.848 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 907.852 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES PRESSURE: 345000 7.62562 30.3574 5.1648 30.3582 48.4923 -101.287 5.16487 -101.287 -35.0773 GPRESSURE: 345000 89.8456 53.8917 -47.7111 -79.3459 86.5156 -91.3991 103.426 -70.5591 -42.924 PRESSAVG: 345000 -35.0427 28.8931 37.6647 28.8931 10.9092 13.6702 37.6647 13.6702 21.793 GPRESSAVG: 345000 -34.8397 28.7537 37.3527 29.0305 11.1446 13.9966 37.8093 13.6312 21.451 TIMING: 345000 CPU: 906.36, 0.00292325/step Wall: 906.36, 0.00292325/step, 7.83998 hours remaining, 209.234375 MB of memory in use. ENERGY: 345000 610.9490 1850.8142 1870.3565 110.9963 -212432.9727 17926.4953 0.0000 0.0000 34830.5789 -155232.7825 301.5310 -190063.3614 -155127.8269 300.0366 7.0135 44.4791 562771.5435 -0.7802 -0.7480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 346000 -4.58648 -100.763 168.593 -100.763 34.3846 114.93 168.592 114.93 156.24 GPRESSURE: 346000 31.304 -81.5251 187.808 -107.99 86.691 84.5276 167.69 78.3272 170.756 PRESSAVG: 346000 2.28566 -7.07476 14.9549 -7.07476 1.32382 24.41 14.9549 24.41 1.81918 GPRESSAVG: 346000 2.13587 -6.59419 15.3233 -7.02493 1.3512 24.2018 14.587 24.0062 1.97774 TIMING: 346000 CPU: 908.993, 0.00263328/step Wall: 908.993, 0.00263328/step, 7.06157 hours remaining, 209.234375 MB of memory in use. ENERGY: 346000 648.6652 1866.0705 1880.9749 105.9950 -212863.3411 18365.2901 0.0000 0.0000 34643.7009 -155352.6444 299.9132 -189996.3453 -155255.0272 300.5396 62.0129 96.2505 562745.3875 1.8096 1.8216 PRESSURE: 347000 138.021 -62.0637 83.4684 -62.0634 15.9261 122.533 83.4691 122.53 -246.709 GPRESSURE: 347000 158.96 -23.7505 85.8435 -30.918 -18.5979 197.834 109.008 132.045 -122.382 PRESSAVG: 347000 10.6558 26.427 10.5869 26.427 -23.0476 31.7023 10.5869 31.7023 7.48993 GPRESSAVG: 347000 10.828 26.1663 10.7613 26.1611 -23.0245 32.0438 10.887 31.657 7.33224 TIMING: 347000 CPU: 911.587, 0.00259371/step Wall: 911.587, 0.00259371/step, 6.95475 hours remaining, 209.234375 MB of memory in use. ENERGY: 347000 655.5884 1815.4514 1850.4417 98.9412 -213237.6117 18106.5202 0.0000 0.0000 34825.5606 -155885.1082 301.4876 -190710.6688 -155777.9223 299.2059 -30.9206 5.9933 561782.0860 -1.6339 -1.6214 PRESSURE: 348000 281.74 20.887 18.6883 20.8871 -17.7589 -126.994 18.6876 -126.994 -110.437 GPRESSURE: 348000 339.292 63.7185 6.32852 -11.9646 2.0536 -126.959 0.765421 -97.0231 -87.5391 PRESSAVG: 348000 12.9825 3.76696 6.35611 3.76702 -2.55809 29.5205 6.35607 29.5206 -4.71029 GPRESSAVG: 348000 12.8656 3.87818 6.39049 3.79039 -2.48151 29.1074 6.38816 29.5177 -4.76988 TIMING: 348000 CPU: 914.181, 0.00259399/step Wall: 914.181, 0.00259399/step, 6.95477 hours remaining, 209.234375 MB of memory in use. ENERGY: 348000 624.2790 1849.5509 1864.5596 98.6900 -213080.9473 18167.4712 0.0000 0.0000 34700.1539 -155776.2426 300.4019 -190476.3965 -155676.0222 299.0544 51.1813 84.6023 560887.9711 1.9047 1.8714 LDB: ============= START OF LOAD BALANCING ============== 918.325 LDB: ============== END OF LOAD BALANCING =============== 918.325 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 918.326 LDB: ============= START OF LOAD BALANCING ============== 918.587 LDB: Largest compute 5785 load 0.020416 is 17.0% of average load 0.120127 LDB: Average compute 0.001371 is 1.1% of average load 0.120127 LDB: TIME 918.591 LOAD: AVG 0.120127 MAX 0.1706 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.523 MB LDB: TIME 918.591 LOAD: AVG 0.120127 MAX 0.1706 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.523 MB LDB: TIME 918.591 LOAD: AVG 0.120127 MAX 0.1706 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 918.593 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 918.597 PRESSURE: 349000 322.786 -12.176 -85.1847 -12.1763 211.368 -89.6157 -85.1839 -89.614 -67.505 GPRESSURE: 349000 351.664 21.0164 -70.6067 -8.43833 270.03 -91.0937 -4.17566 -74.043 -50.268 PRESSAVG: 349000 14.2141 -4.7085 -2.77077 -4.70849 19.7202 -47.8919 -2.77075 -47.8919 -11.0021 GPRESSAVG: 349000 14.3523 -4.9827 -2.32044 -4.65249 19.5046 -48.0846 -3.05472 -47.3582 -10.8712 TIMING: 349000 CPU: 916.796, 0.0026147/step Wall: 916.795, 0.0026147/step, 7.00957 hours remaining, 208.136719 MB of memory in use. ENERGY: 349000 616.7333 1840.3915 1869.8738 110.2237 -213195.8321 18397.9826 0.0000 0.0000 34546.7821 -155813.8451 299.0741 -190360.6272 -155720.9776 298.6536 155.5497 190.4754 560836.4490 7.6441 7.6619 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 350000 -224.94 6.16992 -132.233 6.17004 -45.2897 -10.7206 -132.233 -10.7203 -195.807 GPRESSURE: 350000 -180.787 -7.0093 -179.444 2.03449 -75.2125 -20.7248 -61.3115 -81.7248 -121.69 PRESSAVG: 350000 -9.45026 9.66483 -1.49917 9.66483 18.0138 15.8572 -1.49915 15.8572 -7.88605 GPRESSAVG: 350000 -9.76008 10.0166 -2.05932 9.6339 18.0725 15.989 -1.21745 15.3102 -7.55105 TIMING: 350000 CPU: 919.403, 0.00260727/step Wall: 919.403, 0.00260727/step, 6.98894 hours remaining, 208.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350000 608.5038 1879.2167 1883.3167 104.2896 -212781.8489 17987.5099 0.0000 0.0000 34697.2625 -155621.7497 300.3769 -190319.0122 -155524.1218 299.3166 -155.3457 -125.8964 562756.5889 0.2258 0.2538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 351000 66.2996 160.992 25.7763 160.992 -54.4298 -75.5434 25.7756 -75.5436 -131.291 GPRESSURE: 351000 80.0706 134.176 22.9182 129.857 -11.913 -53.7303 -39.6714 -43.9133 -97.0315 PRESSAVG: 351000 13.4751 -21.906 -6.72931 -21.906 -20.0167 23.1333 -6.72932 23.1333 -7.593 GPRESSAVG: 351000 13.874 -22.257 -6.78007 -21.4282 -20.0058 22.4824 -6.56444 23.4127 -7.80238 TIMING: 351000 CPU: 922.006, 0.00260344/step Wall: 922.006, 0.00260344/step, 6.97795 hours remaining, 208.136719 MB of memory in use. ENERGY: 351000 613.3574 1865.6870 1873.1197 109.3486 -212755.0012 18074.0684 0.0000 0.0000 34681.3046 -155538.1155 300.2387 -190219.4201 -155437.6160 299.2496 -39.8072 -9.6246 563088.8694 -4.7115 -4.6447 PRESSURE: 352000 -57.4827 94.5176 36.2044 94.5174 -168.739 197.752 36.204 197.751 -183.117 GPRESSURE: 352000 -58.4111 8.15746 34.4206 67.8904 -95.6204 203.728 72.2377 196.989 -141.653 PRESSAVG: 352000 4.21053 3.43469 8.56485 3.43469 -13.0349 -8.67739 8.56483 -8.67742 15.3303 GPRESSAVG: 352000 4.22678 3.5001 7.97571 3.12713 -12.9058 -8.04264 8.83928 -8.62363 15.1727 TIMING: 352000 CPU: 924.606, 0.00259941/step Wall: 924.606, 0.00259941/step, 6.96642 hours remaining, 208.136719 MB of memory in use. ENERGY: 352000 646.3052 1867.5944 1873.6926 103.2886 -212968.5771 17958.8927 0.0000 0.0000 34722.4660 -155796.3376 300.5951 -190518.8036 -155693.0242 299.3189 -136.4462 -98.5613 561676.2299 2.1686 2.1646 LDB: ============= START OF LOAD BALANCING ============== 928.746 LDB: ============== END OF LOAD BALANCING =============== 928.746 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 928.748 LDB: ============= START OF LOAD BALANCING ============== 929.008 LDB: Largest compute 5788 load 0.020064 is 16.7% of average load 0.119992 LDB: Average compute 0.001373 is 1.1% of average load 0.119992 LDB: TIME 929.012 LOAD: AVG 0.119992 MAX 0.168821 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 929.012 LOAD: AVG 0.119992 MAX 0.168821 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: TIME 929.012 LOAD: AVG 0.119992 MAX 0.168821 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 929.014 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 929.018 PRESSURE: 353000 -16.1299 -19.735 30.7999 -19.7355 -224.428 -65.238 30.7998 -65.2382 -110.46 GPRESSURE: 353000 -27.5921 -27.3928 64.6702 11.0497 -153.012 -69.7508 13.1625 -19.5886 -63.2662 PRESSAVG: 353000 37.8293 -22.1379 16.0173 -22.1379 -35.4368 26.8916 16.0173 26.8916 5.98059 GPRESSAVG: 353000 37.6001 -22.2136 16.4575 -22.275 -35.3028 27.1087 15.9646 27.0478 6.10774 TIMING: 353000 CPU: 927.213, 0.00260772/step Wall: 927.213, 0.00260772/step, 6.98797 hours remaining, 208.902344 MB of memory in use. ENERGY: 353000 665.6363 1844.3334 1864.6235 113.8465 -212828.6755 18029.0954 0.0000 0.0000 34433.4008 -155877.7396 298.0926 -190311.1404 -155781.9969 298.5045 -117.0060 -81.2902 561555.1556 2.7910 2.8017 PRESSURE: 354000 204.284 -26.7132 -74.7464 -26.714 164.422 45.1005 -74.7462 45.1021 -317.44 GPRESSURE: 354000 190.489 -49.036 -69.0389 -82.9887 203.385 87.3531 -119.397 32.1772 -242.561 PRESSAVG: 354000 21.7506 0.220355 -7.1449 0.220328 -7.42475 39.5388 -7.14492 39.5389 -8.44694 GPRESSAVG: 354000 21.7579 0.253883 -6.92408 0.442223 -7.42414 39.5048 -7.49528 39.0288 -8.27676 TIMING: 354000 CPU: 929.807, 0.00259347/step Wall: 929.807, 0.00259347/step, 6.94905 hours remaining, 208.902344 MB of memory in use. ENERGY: 354000 653.2778 1852.8707 1876.0519 107.5207 -212695.4118 18142.1792 0.0000 0.0000 34327.0319 -155736.4796 297.1718 -190063.5114 -155640.0799 298.8683 17.0884 50.4379 562637.1628 1.9597 2.0190 PRESSURE: 355000 -231.341 28.9888 -28.6138 28.9888 -18.965 100.038 -28.6144 100.037 98.7544 GPRESSURE: 355000 -209.629 72.3254 -2.57636 -81.2828 54.2481 108.525 -39.4645 120.217 105.91 PRESSAVG: 355000 -1.37522 27.3858 -11.9278 27.3858 41.8133 -8.26522 -11.9278 -8.26525 -25.0458 GPRESSAVG: 355000 -1.37499 27.5154 -11.9703 27.2767 41.7902 -8.13454 -12.2235 -8.39343 -24.9732 TIMING: 355000 CPU: 932.401, 0.00259407/step Wall: 932.401, 0.00259407/step, 6.94995 hours remaining, 208.902344 MB of memory in use. ENERGY: 355000 620.2643 1899.4714 1911.9698 115.5483 -212714.3336 17969.8712 0.0000 0.0000 34354.4548 -155842.7538 297.4092 -190197.2086 -155754.2479 299.2690 -50.5171 -16.4906 562575.8605 5.1307 5.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 356000 -28.7893 -242.963 152.377 -242.963 -176.585 -147.776 152.377 -147.774 -59.8107 GPRESSURE: 356000 14.9781 -260.871 247.257 -275.381 -150.247 -178.712 40.171 -174.017 -45.2996 PRESSAVG: 356000 -0.586982 -1.40032 0.493357 -1.40031 -22.8065 -16.5152 0.493358 -16.5152 20.961 GPRESSAVG: 356000 -0.509325 -1.79283 0.590657 -1.16453 -22.7129 -16.7476 0.628371 -16.7809 20.9383 TIMING: 356000 CPU: 935.058, 0.00265696/step Wall: 935.058, 0.00265696/step, 7.11769 hours remaining, 208.902344 MB of memory in use. ENERGY: 356000 650.3204 1889.6076 1894.0627 92.7380 -213140.4813 17952.8138 0.0000 0.0000 34621.7300 -156039.2088 299.7230 -190660.9388 -155950.1185 298.7847 -88.3950 -60.1894 560091.3517 -0.8108 -0.7613 LDB: ============= START OF LOAD BALANCING ============== 939.201 LDB: ============== END OF LOAD BALANCING =============== 939.201 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 939.203 LDB: ============= START OF LOAD BALANCING ============== 939.464 LDB: Largest compute 5788 load 0.020033 is 16.7% of average load 0.120083 LDB: Average compute 0.001365 is 1.1% of average load 0.120083 LDB: TIME 939.468 LOAD: AVG 0.120083 MAX 0.169497 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 939.468 LOAD: AVG 0.120083 MAX 0.169497 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: TIME 939.468 LOAD: AVG 0.120083 MAX 0.169497 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: ============== END OF LOAD BALANCING =============== 939.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 939.475 PRESSURE: 357000 -1.84047 60.3123 59.3091 60.3129 213.796 -177.36 59.3089 -177.361 75.7382 GPRESSURE: 357000 6.41592 35.5042 30.2797 14.4073 263.202 -142.012 121.419 -183.548 118.318 PRESSAVG: 357000 8.67507 -19.5528 20.7309 -19.5528 21.7118 -6.49305 20.7309 -6.49304 -34.2636 GPRESSAVG: 357000 8.98303 -19.5146 20.7786 -19.5836 21.5956 -6.57777 21.1585 -6.08215 -34.098 TIMING: 357000 CPU: 937.667, 0.00260926/step Wall: 937.667, 0.00260926/step, 6.9892 hours remaining, 207.625000 MB of memory in use. ENERGY: 357000 647.4584 1910.6224 1898.7345 103.1370 -212897.6112 18261.3712 0.0000 0.0000 34280.8262 -155795.4616 296.7717 -190076.2878 -155697.5764 298.2039 95.8980 129.3120 562867.4947 -1.2922 -1.1731 PRESSURE: 358000 -102.024 -84.8713 -25.1966 -84.8723 -92.2404 186.229 -25.196 186.229 69.8639 GPRESSURE: 358000 -96.1318 -80.5806 -7.03779 3.1923 -42.8562 154.977 -21.5294 144.933 112.029 PRESSAVG: 358000 35.4094 -6.9559 1.2824 -6.95591 -23.2823 4.48107 1.28243 4.48108 4.08921 GPRESSAVG: 358000 35.2432 -6.30528 1.82359 -7.10132 -23.0228 4.36835 0.934553 3.99375 4.03377 TIMING: 358000 CPU: 940.262, 0.00259493/step Wall: 940.262, 0.00259493/step, 6.95009 hours remaining, 207.625000 MB of memory in use. ENERGY: 358000 632.5595 1873.6656 1865.3245 100.7789 -213141.5520 18116.1829 0.0000 0.0000 34541.0960 -156011.9446 299.0249 -190553.0406 -155919.4890 298.7089 -41.4670 -8.9863 561788.7148 5.4054 5.4181 PRESSURE: 359000 -53.0379 104.38 -96.5331 104.379 -58.1181 -84.8129 -96.5343 -84.8128 -110.948 GPRESSURE: 359000 -7.65202 75.3578 -97.3927 61.7686 -9.11094 -69.4715 -57.6096 -149.856 -94.794 PRESSAVG: 359000 4.85155 5.35575 9.85916 5.35575 4.5839 14.1094 9.85914 14.1094 -13.1258 GPRESSAVG: 359000 5.05999 5.20717 9.50138 5.38283 4.52528 14.0012 10.2042 14.5244 -13.1501 TIMING: 359000 CPU: 942.858, 0.00259595/step Wall: 942.858, 0.00259595/step, 6.95211 hours remaining, 207.625000 MB of memory in use. ENERGY: 359000 652.6516 1850.2354 1875.2676 99.6542 -212722.0149 17960.1871 0.0000 0.0000 34622.6459 -155661.3730 299.7309 -190284.0189 -155566.9591 298.4476 -74.0348 -37.1857 561842.3590 -1.2301 -1.1883 PRESSURE: 360000 -205.685 110.843 177.833 110.842 -467.041 42.0852 177.834 42.0854 -240.523 GPRESSURE: 360000 -204.696 27.1266 136.389 102.552 -414.584 80.7998 174.655 -61.6675 -201.165 PRESSAVG: 360000 7.64154 16.3128 -2.66388 16.3128 -0.622518 8.22616 -2.66385 8.22617 -9.22432 GPRESSAVG: 360000 7.66729 16.2039 -2.60731 16.3569 -0.812204 8.54119 -2.77519 7.88337 -8.99857 TIMING: 360000 CPU: 945.453, 0.00259465/step Wall: 945.453, 0.00259465/step, 6.94791 hours remaining, 207.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360000 653.3888 1860.0050 1854.9146 117.9603 -212548.2020 17724.7189 0.0000 0.0000 34394.8253 -155942.3891 297.7586 -190337.2144 -155849.8346 298.7457 -304.4165 -273.4819 562223.8670 -0.7351 -0.7145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 950.438 LDB: ============== END OF LOAD BALANCING =============== 950.439 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 950.44 LDB: ============= START OF LOAD BALANCING ============== 950.701 LDB: Largest compute 5788 load 0.019935 is 16.6% of average load 0.120129 LDB: Average compute 0.001368 is 1.1% of average load 0.120129 LDB: TIME 950.704 LOAD: AVG 0.120129 MAX 0.168316 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.113 MB LDB: TIME 950.704 LOAD: AVG 0.120129 MAX 0.168316 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: TIME 950.705 LOAD: AVG 0.120129 MAX 0.168316 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: ============== END OF LOAD BALANCING =============== 950.706 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 950.711 PRESSURE: 361000 -45.2209 -5.51128 48.3645 -5.51024 63.3867 44.2035 48.3646 44.2037 84.9584 GPRESSURE: 361000 -48.0328 61.5805 -46.771 -2.64088 115.834 15.6431 62.8201 -9.54247 141.105 PRESSAVG: 361000 23.2217 8.04907 4.22284 8.04904 -7.75629 26.5577 4.22287 26.5577 -1.43691 GPRESSAVG: 361000 23.205 8.35298 4.07014 8.09471 -7.63976 26.5197 4.30582 26.7381 -1.2252 TIMING: 361000 CPU: 948.901, 0.00344851/step Wall: 948.901, 0.00344851/step, 9.23338 hours remaining, 208.652344 MB of memory in use. ENERGY: 361000 643.7407 1864.7995 1859.2581 95.8352 -212773.3895 18234.8138 0.0000 0.0000 34462.7764 -155612.1658 298.3469 -190074.9422 -155522.1433 298.8912 34.3747 69.6354 562550.3410 4.6762 4.7800 PRESSURE: 362000 -287.265 -3.9883 10.9446 -3.9898 -150.147 -98.0339 10.9455 -98.034 -339.605 GPRESSURE: 362000 -303.746 15.9513 105.111 -2.99427 -113.513 -28.1217 6.57178 -122.09 -257.983 PRESSAVG: 362000 -4.6627 13.9157 -22.9041 13.9158 26.278 4.37356 -22.9041 4.37359 -18.3974 GPRESSAVG: 362000 -4.44415 14.1764 -22.2787 13.9312 26.1655 4.32315 -23.4724 4.24919 -18.357 TIMING: 362000 CPU: 951.498, 0.00259682/step Wall: 951.498, 0.00259682/step, 6.95227 hours remaining, 208.855469 MB of memory in use. ENERGY: 362000 665.7746 1857.9992 1863.2298 99.6955 -212595.6570 17769.9499 0.0000 0.0000 34648.8779 -155690.1300 299.9580 -190339.0080 -155591.9222 299.4056 -259.0058 -225.0808 563391.5365 1.0726 1.1215 PRESSURE: 363000 -364.472 1.12824 -3.66366 1.12874 189.014 167.834 -3.66346 167.834 -214.205 GPRESSURE: 363000 -361.572 -38.4251 40.2565 31.2568 230.112 146.535 55.4611 97.8836 -164.827 PRESSAVG: 363000 -31.4439 0.00129923 30.1569 0.00128109 24.358 5.47924 30.1568 5.47924 25.1757 GPRESSAVG: 363000 -31.2446 -0.623962 29.6285 0.345456 24.5633 5.61064 30.312 5.13695 24.9416 TIMING: 363000 CPU: 954.097, 0.00259912/step Wall: 954.097, 0.00259912/step, 6.95771 hours remaining, 208.855469 MB of memory in use. ENERGY: 363000 652.0583 1923.1235 1882.4113 114.1295 -212574.2132 17996.8622 0.0000 0.0000 34441.5011 -155564.1274 298.1627 -190005.6285 -155480.2943 298.8083 -129.8876 -98.7622 563271.2447 6.0299 6.0868 PRESSURE: 364000 -426.062 -35.6659 -80.8205 -35.6654 -159.67 -43.8383 -80.8204 -43.8375 44.4491 GPRESSURE: 364000 -365.109 -106.095 20.5445 -44.2894 -102.058 -104.506 -95.3064 -86.6023 9.83643 PRESSAVG: 364000 -13.4472 11.2613 5.3509 11.2613 3.40434 28.847 5.35091 28.847 -3.33491 GPRESSAVG: 364000 -13.2767 10.9835 5.84541 11.3707 3.26372 28.6636 5.03652 29.0705 -3.34515 TIMING: 364000 CPU: 956.69, 0.00259259/step Wall: 956.69, 0.00259259/step, 6.93949 hours remaining, 208.855469 MB of memory in use. ENERGY: 364000 659.3278 1925.7318 1868.6991 106.7461 -212830.0897 18044.5137 0.0000 0.0000 34553.4416 -155671.6296 299.1318 -190225.0712 -155569.9326 299.0834 -180.4276 -152.4434 563973.3502 -4.4593 -4.4527 LDB: ============= START OF LOAD BALANCING ============== 960.83 LDB: ============== END OF LOAD BALANCING =============== 960.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 960.832 LDB: ============= START OF LOAD BALANCING ============== 961.092 LDB: Largest compute 5788 load 0.019755 is 16.4% of average load 0.120119 LDB: Average compute 0.001370 is 1.1% of average load 0.120119 LDB: TIME 961.096 LOAD: AVG 0.120119 MAX 0.169632 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 961.096 LOAD: AVG 0.120119 MAX 0.169632 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 961.096 LOAD: AVG 0.120119 MAX 0.169632 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 961.098 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 961.102 PRESSURE: 365000 -191.194 101.871 59.7301 101.872 51.8742 -16.9327 59.7306 -16.934 -289.282 GPRESSURE: 365000 -123.439 82.7776 54.5518 55.9065 70.0999 18.7681 93.4518 -19.374 -285.99 PRESSAVG: 365000 26.5711 -15.8222 -0.423184 -15.8222 -9.79794 -30.2972 -0.423189 -30.2972 6.81232 GPRESSAVG: 365000 26.7278 -15.6321 -0.534049 -16.1019 -9.79021 -30.4384 -0.0167938 -30.244 6.98423 TIMING: 365000 CPU: 959.302, 0.00261237/step Wall: 959.302, 0.00261237/step, 6.99173 hours remaining, 208.261719 MB of memory in use. ENERGY: 365000 645.3870 1887.1047 1870.0506 104.0482 -212772.8518 18027.2661 0.0000 0.0000 34637.6101 -155601.3852 299.8605 -190238.9952 -155503.2438 299.3928 -142.8674 -113.1099 561571.7295 7.8618 7.9739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366000 -157.914 -103.751 2.78998 -103.751 117.31 -111.249 2.7897 -111.251 209.219 GPRESSURE: 366000 -123.083 -129.832 -92.3034 -81.4007 161.275 -122.361 21.1528 -105.071 216.612 PRESSAVG: 366000 -17.5533 27.9322 -4.24427 27.9322 27.1918 2.4013 -4.24423 2.40132 2.43738 GPRESSAVG: 366000 -17.669 28.3797 -4.28354 27.4029 27.3526 2.59038 -3.9373 2.66049 2.29515 TIMING: 366000 CPU: 961.918, 0.00261604/step Wall: 961.918, 0.00261604/step, 7.00082 hours remaining, 208.464844 MB of memory in use. ENERGY: 366000 632.4154 1889.5773 1871.8064 94.7539 -213189.6463 18342.3689 0.0000 0.0000 34292.5509 -156066.1735 296.8732 -190358.7244 -155974.3101 298.9613 56.2048 84.9345 560562.1617 4.0253 3.9929 PRESSURE: 367000 -60.542 159.372 57.715 159.372 -62.1227 -33.8049 57.714 -33.8062 -77.9966 GPRESSURE: 367000 -29.9824 204.014 26.8458 114.324 -54.5777 -40.0248 2.67868 -10.671 -17.302 PRESSAVG: 367000 -6.17305 1.67241 16.9577 1.67243 11.9974 29.5338 16.9577 29.5338 3.83507 GPRESSAVG: 367000 -6.13598 1.45141 17.0482 1.90319 11.8338 29.7751 16.6264 29.1734 4.04739 TIMING: 367000 CPU: 964.51, 0.0025919/step Wall: 964.51, 0.0025919/step, 6.93549 hours remaining, 208.464844 MB of memory in use. ENERGY: 367000 676.3575 1860.2562 1881.6772 114.1341 -213122.3237 18170.1455 0.0000 0.0000 34422.7365 -155997.0167 298.0003 -190419.7532 -155906.9388 297.8293 -66.8871 -33.9540 561609.8300 3.2198 3.2484 PRESSURE: 368000 -108.915 20.438 -29.2476 20.438 -11.0722 -45.0307 -29.2461 -45.0303 -120.218 GPRESSURE: 368000 -39.5898 14.1492 24.0371 31.2198 -4.8146 -57.9244 -48.7347 24.6934 -116.654 PRESSAVG: 368000 33.7064 -0.649809 -5.55235 -0.649818 2.8859 -10.3544 -5.55234 -10.3544 -35.3857 GPRESSAVG: 368000 33.8098 -0.719742 -5.69057 -0.488377 2.86541 -10.15 -5.40951 -10.3067 -35.5024 TIMING: 368000 CPU: 967.101, 0.00259081/step Wall: 967.101, 0.00259081/step, 6.93187 hours remaining, 208.464844 MB of memory in use. ENERGY: 368000 651.3731 1891.8019 1861.1702 108.3487 -212747.8810 17932.2421 0.0000 0.0000 34489.7277 -155813.2173 298.5802 -190302.9450 -155716.7935 298.1842 -80.0684 -53.6862 562032.5229 0.4022 0.3909 LDB: ============= START OF LOAD BALANCING ============== 971.239 LDB: ============== END OF LOAD BALANCING =============== 971.239 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 971.241 LDB: ============= START OF LOAD BALANCING ============== 971.499 LDB: Largest compute 5788 load 0.019897 is 16.6% of average load 0.120021 LDB: Average compute 0.001368 is 1.1% of average load 0.120021 LDB: TIME 971.503 LOAD: AVG 0.120021 MAX 0.169648 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.91 MB LDB: TIME 971.503 LOAD: AVG 0.120021 MAX 0.169648 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.91 MB LDB: TIME 971.503 LOAD: AVG 0.120021 MAX 0.169648 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 971.505 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 971.51 PRESSURE: 369000 -243.639 10.9533 -38.4101 10.9538 -337.368 61.3566 -38.4098 61.3574 -220.105 GPRESSURE: 369000 -153.656 -7.13806 -31.5341 46.9724 -319.448 -11.7058 11.5694 0.904232 -232.629 PRESSAVG: 369000 -5.84273 -6.14834 -19.0534 -6.14837 4.77567 -4.93815 -19.0534 -4.93813 8.50032 GPRESSAVG: 369000 -5.671 -6.00652 -19.2264 -6.06241 4.54472 -4.97879 -19.252 -4.68899 8.32856 TIMING: 369000 CPU: 969.699, 0.0025983/step Wall: 969.699, 0.0025983/step, 6.95117 hours remaining, 208.765625 MB of memory in use. ENERGY: 369000 659.1725 1845.0265 1859.9933 107.7383 -212477.2864 17769.9501 0.0000 0.0000 34618.4866 -155616.9191 299.6949 -190235.4057 -155516.7404 299.4595 -267.0376 -235.2443 563933.7096 2.4778 2.4008 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 370000 WRITING COORDINATES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 370000 55.048 -91.2283 207.957 -91.2293 -42.5598 172.128 207.958 172.129 -30.0142 GPRESSURE: 370000 27.0222 -125.045 185.023 -99.4273 0.45604 134.071 150.657 126.277 56.2803 PRESSAVG: 370000 36.3628 7.31825 22.7342 7.31827 5.49873 6.84036 22.7342 6.84033 -42.2944 GPRESSAVG: 370000 36.2299 6.76737 22.9022 7.60557 5.61925 6.98234 22.7859 6.71478 -42.1394 TIMING: 370000 CPU: 972.354, 0.00265469/step Wall: 972.354, 0.00265469/step, 7.1013 hours remaining, 208.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370000 642.9420 1875.2890 1875.4626 116.9953 -212870.7430 18140.9622 0.0000 0.0000 34579.2484 -155639.8434 299.3552 -190219.0918 -155541.9061 299.8288 -5.8420 27.9195 562715.1256 -0.1443 -0.0967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING VELOCITIES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 371000 34.669 34.0551 81.9313 34.056 -87.4253 100.891 81.9318 100.89 209.703 GPRESSURE: 371000 8.38389 29.814 16.083 -7.4394 -22.6195 164.106 132.556 120.06 263.732 PRESSAVG: 371000 5.8564 7.8889 5.12051 7.88892 -23.1381 2.1286 5.12054 2.12857 28.3445 GPRESSAVG: 371000 5.81779 8.26282 5.13795 7.89523 -23.0431 1.87272 5.20165 2.54635 28.3135 TIMING: 371000 CPU: 974.949, 0.00259487/step Wall: 974.949, 0.00259487/step, 6.94054 hours remaining, 208.968750 MB of memory in use. ENERGY: 371000 623.4476 1942.0624 1895.3881 115.3923 -212749.3338 18020.9996 0.0000 0.0000 34576.8380 -155575.2058 299.3343 -190152.0437 -155485.6496 299.9217 52.3154 83.1656 560288.9588 3.6876 3.6961 PRESSURE: 372000 -122.394 -51.8448 61.9038 -51.8441 60.3996 -29.9175 61.9035 -29.9171 249.462 GPRESSURE: 372000 -94.4344 20.4535 -45.7233 -71.4408 107.352 53.198 67.564 -63.767 273.157 PRESSAVG: 372000 28.7514 20.9726 22.6759 20.9726 -19.0757 -1.54127 22.6759 -1.54125 4.06616 GPRESSAVG: 372000 28.5703 20.858 22.3437 21.2106 -19.0556 -1.21326 22.9074 -1.68141 4.41384 TIMING: 372000 CPU: 977.537, 0.00258847/step Wall: 977.537, 0.00258847/step, 6.92271 hours remaining, 208.968750 MB of memory in use. ENERGY: 372000 638.6163 1948.4729 1867.9103 110.5127 -213341.4824 18311.8299 0.0000 0.0000 34640.8008 -155823.3395 299.8881 -190464.1403 -155727.8784 299.6409 62.4889 95.3582 561801.0149 4.5806 4.6429 LDB: ============= START OF LOAD BALANCING ============== 981.676 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 981.677 LDB: =============== DONE WITH MIGRATION ================ 981.678 LDB: ============= START OF LOAD BALANCING ============== 981.938 LDB: Largest compute 5788 load 0.019935 is 16.6% of average load 0.119987 LDB: Average compute 0.001372 is 1.1% of average load 0.119987 LDB: TIME 981.941 LOAD: AVG 0.119987 MAX 0.166505 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.285 MB LDB: TIME 981.942 LOAD: AVG 0.119987 MAX 0.166505 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.297 MB LDB: TIME 981.942 LOAD: AVG 0.119987 MAX 0.166505 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.297 MB LDB: ============== END OF LOAD BALANCING =============== 981.944 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 981.948 PRESSURE: 373000 186.799 -4.32181 118.386 -4.32309 212.588 -91.513 118.386 -91.5115 132.438 GPRESSURE: 373000 167.897 -14.1652 80.8171 32.3538 227.26 -82.4935 105.079 -178.919 227.715 PRESSAVG: 373000 14.9529 -34.1274 18.028 -34.1274 17.2254 -21.25 18.028 -21.25 3.50269 GPRESSAVG: 373000 14.9978 -33.7367 17.7481 -34.4948 16.9561 -21.1323 18.1508 -20.9846 3.78515 TIMING: 373000 CPU: 980.147, 0.00260959/step Wall: 980.147, 0.00260959/step, 6.97848 hours remaining, 208.207031 MB of memory in use. ENERGY: 373000 656.1381 1874.7139 1874.8635 108.2583 -213257.1680 18373.5019 0.0000 0.0000 34577.1549 -155792.5374 299.3371 -190369.6923 -155693.8855 298.5188 177.2751 207.6238 560396.2813 11.8937 11.9130 PRESSURE: 374000 -83.2071 62.8878 -0.198567 62.8867 57.0314 207.68 -0.199008 207.68 111.046 GPRESSURE: 374000 -63.5691 9.27649 16.1138 124.821 146.869 202.753 -34.3192 279.108 119.206 PRESSAVG: 374000 5.90105 22.7007 -10.4441 22.7007 -10.2593 -5.77092 -10.4442 -5.77089 -3.47031 GPRESSAVG: 374000 5.91117 22.4958 -10.2704 23.0536 -9.98944 -5.99414 -10.9307 -5.911 -3.71778 TIMING: 374000 CPU: 982.746, 0.00259949/step Wall: 982.746, 0.00259949/step, 6.95075 hours remaining, 208.406250 MB of memory in use. ENERGY: 374000 611.0244 1954.0233 1856.5783 98.9281 -213034.9497 18311.1859 0.0000 0.0000 34480.5868 -155722.6229 298.5011 -190203.2097 -155626.3153 299.5454 28.2903 67.5022 561596.9007 -2.6095 -2.5987 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 375000 WRITING COORDINATES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 375000 -109.587 1.29313 -61.0025 1.2935 -138.344 18.2588 -61.0023 18.2586 -178.54 GPRESSURE: 375000 -70.5226 -70.0863 6.61705 95.7296 -127.42 88.6489 -52.6376 10.7446 -124.814 PRESSAVG: 375000 -0.946194 29.0323 -16.0844 29.0323 16.3067 -19.1696 -16.0844 -19.1696 -35.017 GPRESSAVG: 375000 -1.02001 29.447 -16.0532 28.7813 16.393 -18.9279 -15.6456 -19.3075 -34.9441 TIMING: 375000 CPU: 985.384, 0.00263739/step Wall: 985.384, 0.00263739/step, 7.05136 hours remaining, 208.406250 MB of memory in use. ENERGY: 375000 663.2709 1869.6407 1850.0184 97.3187 -213062.2504 18144.3112 0.0000 0.0000 34452.7678 -155984.9228 298.2603 -190437.6906 -155888.8787 298.8218 -142.1568 -107.5854 563286.4889 -6.5522 -6.5237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 WRITING VELOCITIES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 376000 12.1567 -229.901 37.8464 -229.901 2.53673 140.877 37.8462 140.876 244.659 GPRESSURE: 376000 75.4209 -196.723 63.2598 -216.622 44.472 126.984 98.97 162.331 243.855 PRESSAVG: 376000 14.2617 -22.0502 2.23015 -22.0501 -18.766 25.8697 2.23013 25.8697 2.1023 GPRESSAVG: 376000 14.1793 -22.4833 2.41828 -21.8424 -19.055 25.5553 2.32932 25.9648 2.14829 TIMING: 376000 CPU: 988.046, 0.00266224/step Wall: 988.046, 0.00266224/step, 7.11704 hours remaining, 208.406250 MB of memory in use. ENERGY: 376000 627.0709 1852.8219 1895.7299 121.0083 -213110.3416 18344.8721 0.0000 0.0000 34522.8008 -155746.0377 298.8665 -190268.8384 -155646.5578 298.7064 86.4507 121.2492 562979.0373 -0.8007 -0.9091 LDB: ============= START OF LOAD BALANCING ============== 992.189 LDB: ============== END OF LOAD BALANCING =============== 992.189 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 992.19 LDB: ============= START OF LOAD BALANCING ============== 992.45 LDB: Largest compute 5785 load 0.019695 is 16.4% of average load 0.120100 LDB: Average compute 0.001377 is 1.1% of average load 0.120100 LDB: TIME 992.454 LOAD: AVG 0.1201 MAX 0.168727 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.125 MB LDB: TIME 992.454 LOAD: AVG 0.1201 MAX 0.168727 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: TIME 992.454 LOAD: AVG 0.1201 MAX 0.168727 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: ============== END OF LOAD BALANCING =============== 992.456 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 992.46 PRESSURE: 377000 -125.608 -83.7422 -21.3332 -83.741 -123.811 67.0155 -21.3334 67.0166 162.353 GPRESSURE: 377000 -79.0434 -28.3385 -17.0971 -64.8749 -63.9407 56.9602 -5.69511 29.4507 155.365 PRESSAVG: 377000 -1.7132 19.0801 -33.3568 19.0801 -20.3108 21.8959 -33.3568 21.896 20.3753 GPRESSAVG: 377000 -1.70267 19.3687 -33.3573 18.7227 -20.4409 21.7861 -33.5272 22.4302 20.1667 TIMING: 377000 CPU: 990.652, 0.00260623/step Wall: 990.652, 0.00260623/step, 6.9666 hours remaining, 207.894531 MB of memory in use. ENERGY: 377000 656.9188 1863.7521 1853.5382 102.3271 -213470.6087 18365.8635 0.0000 0.0000 34426.4782 -156201.7306 298.0327 -190628.2088 -156113.4466 298.2298 -29.0222 4.1269 561887.5889 -0.5496 -0.6590 PRESSURE: 378000 -171.452 69.3525 284.874 69.3524 -33.2495 64.8221 284.874 64.8222 56.1144 GPRESSURE: 378000 -78.07 145.951 343.471 51.1186 10.0149 -11.024 222.591 66.6694 11.9866 PRESSAVG: 378000 -3.98453 -11.947 20.0451 -11.947 14.4987 13.6906 20.0451 13.6906 4.43884 GPRESSAVG: 378000 -3.73612 -12.1577 19.9543 -11.9444 14.4932 13.8462 20.3343 13.1682 4.32956 TIMING: 378000 CPU: 993.252, 0.00259983/step Wall: 993.252, 0.00259983/step, 6.94877 hours remaining, 207.894531 MB of memory in use. ENERGY: 378000 662.1254 1890.8713 1860.6189 99.6582 -213018.4577 18202.2193 0.0000 0.0000 34477.6899 -155825.2746 298.4760 -190302.9646 -155732.2644 298.4690 -49.5290 -18.6895 560135.7777 4.9843 5.0289 PRESSURE: 379000 -283.719 71.6132 164.391 71.6119 -32.3522 84.3928 164.39 84.3943 -244.141 GPRESSURE: 379000 -275.573 47.8801 171.545 87.8072 -19.0719 77.7937 133.154 145.778 -169.769 PRESSAVG: 379000 -35.5412 20.1355 38.481 20.1355 40.1544 10.6407 38.4809 10.6406 12.5651 GPRESSAVG: 379000 -35.8575 20.2408 38.6577 20.7854 40.233 10.2396 38.3115 10.4396 12.7159 TIMING: 379000 CPU: 995.848, 0.00259618/step Wall: 995.848, 0.00259618/step, 6.9383 hours remaining, 207.894531 MB of memory in use. ENERGY: 379000 655.8457 1901.2027 1895.2594 110.1416 -212736.2130 18026.6528 0.0000 0.0000 34406.9196 -155740.1913 297.8633 -190147.1109 -155650.7354 298.7398 -186.7373 -154.8047 563797.2168 5.7261 5.6971 PRESSURE: 380000 187.573 -90.5576 -117.421 -90.559 150.978 -106.589 -117.421 -106.588 27.3682 GPRESSURE: 380000 222.524 -96.6001 -106.391 -103.852 165.998 -70.7698 -65.7009 -194.008 79.9477 PRESSAVG: 380000 11.1913 -27.6421 20.0272 -27.6421 -24.4118 11.5373 20.0272 11.5373 5.89034 GPRESSAVG: 380000 11.1508 -27.7634 20.0342 -28.0665 -24.369 11.8208 20.1404 11.768 5.85283 TIMING: 380000 CPU: 998.445, 0.00259657/step Wall: 998.445, 0.00259657/step, 6.93863 hours remaining, 207.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380000 664.5044 1878.8458 1878.5412 104.7563 -213014.1188 18266.5212 0.0000 0.0000 34643.0433 -155577.9066 299.9075 -190220.9499 -155480.0300 298.8172 121.9732 156.1568 561871.7945 -2.4434 -2.4551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1002.61 LDB: ============== END OF LOAD BALANCING =============== 1002.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1002.61 LDB: ============= START OF LOAD BALANCING ============== 1002.87 LDB: Largest compute 5788 load 0.019561 is 16.3% of average load 0.120068 LDB: Average compute 0.001378 is 1.1% of average load 0.120068 LDB: TIME 1002.87 LOAD: AVG 0.120068 MAX 0.167995 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.336 MB LDB: TIME 1002.87 LOAD: AVG 0.120068 MAX 0.167995 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: TIME 1002.87 LOAD: AVG 0.120068 MAX 0.167995 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1002.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1002.88 PRESSURE: 381000 -15.398 59.3868 -64.2506 59.3871 -206.806 182.754 -64.2504 182.755 -165.551 GPRESSURE: 381000 27.1359 45.8763 -69.5357 78.1515 -173.277 140.759 -97.1869 186.198 -137.833 PRESSAVG: 381000 -5.70858 -6.98264 11.217 -6.98267 38.8783 7.7073 11.217 7.70729 -32.8617 GPRESSAVG: 381000 -5.80978 -6.89461 11.2295 -7.37305 38.9785 7.61512 11.533 7.64769 -33.0111 TIMING: 381000 CPU: 1001.07, 0.00262967/step Wall: 1001.07, 0.00262967/step, 7.02632 hours remaining, 207.695312 MB of memory in use. ENERGY: 381000 640.4659 1887.6046 1855.3971 92.8423 -212520.7753 18054.0713 0.0000 0.0000 34518.1599 -155472.2343 298.8264 -189990.3942 -155369.0043 299.5451 -129.2516 -94.6581 564530.2001 0.1027 0.0525 PRESSURE: 382000 60.241 239.021 27.1769 239.021 -63.3486 -15.0468 27.1766 -15.0465 -218.16 GPRESSURE: 382000 112.18 180.855 80.1794 242.042 -64.4036 -34.5565 -19.2423 -32.0822 -180.568 PRESSAVG: 382000 35.6165 9.2171 9.71867 9.21707 3.25276 -16.6276 9.71867 -16.6276 -27.2297 GPRESSAVG: 382000 35.9238 9.04775 9.97082 9.51394 3.07783 -16.7678 9.29923 -16.3909 -27.3594 TIMING: 382000 CPU: 1003.67, 0.00259586/step Wall: 1003.67, 0.00259585/step, 6.93526 hours remaining, 207.695312 MB of memory in use. ENERGY: 382000 637.9127 1847.0727 1870.6516 124.5961 -212653.6754 17952.1240 0.0000 0.0000 34598.5110 -155622.8073 299.5220 -190221.3184 -155520.9925 299.1898 -73.7558 -44.2638 561561.3270 3.8799 3.8808 PRESSURE: 383000 19.1715 -17.4605 -20.5003 -17.4605 8.31212 75.8568 -20.4996 75.8584 -180.377 GPRESSURE: 383000 120.707 35.1625 24.309 61.3393 -2.80133 143.553 -31.6257 144.824 -175.15 PRESSAVG: 383000 45.8563 17.0181 6.81035 17.0181 12.3449 3.08135 6.81034 3.08134 -40.3673 GPRESSAVG: 383000 45.5007 17.3726 7.29307 16.9932 12.5802 3.3746 6.4804 2.96469 -40.2766 TIMING: 383000 CPU: 1006.26, 0.00259436/step Wall: 1006.26, 0.00259436/step, 6.93055 hours remaining, 207.695312 MB of memory in use. ENERGY: 383000 659.1968 1883.7342 1854.5586 110.9570 -212146.6327 17991.9414 0.0000 0.0000 34366.7156 -155279.5292 297.5153 -189646.2448 -155180.2933 300.0504 -50.9645 -19.0814 563536.7383 5.9446 5.9348 PRESSURE: 384000 -160.632 -58.7908 21.0409 -58.7901 102.824 -9.20494 21.0413 -9.20505 -26.0927 GPRESSURE: 384000 -127.835 28.1831 25.659 -80.5912 96.957 3.63614 72.0889 -47.2078 46.6059 PRESSAVG: 384000 10.6567 47.7021 8.08769 47.7022 14.0588 16.8043 8.08762 16.8043 -32.1027 GPRESSAVG: 384000 11.0035 47.6061 7.6779 48.0341 13.856 16.8506 8.35812 16.8159 -32.173 TIMING: 384000 CPU: 1008.85, 0.00258911/step Wall: 1008.85, 0.00258911/step, 6.91581 hours remaining, 207.695312 MB of memory in use. ENERGY: 384000 652.6208 1861.1707 1865.9687 110.1466 -212513.5444 17996.9811 0.0000 0.0000 34723.4260 -155303.2305 300.6034 -190026.6566 -155213.4116 299.7084 -27.9669 5.2427 562770.4814 -2.4624 -2.4379 LDB: ============= START OF LOAD BALANCING ============== 1012.99 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1013 LDB: =============== DONE WITH MIGRATION ================ 1013 LDB: ============= START OF LOAD BALANCING ============== 1013.26 LDB: Largest compute 5787 load 0.019576 is 16.3% of average load 0.120071 LDB: Average compute 0.001376 is 1.1% of average load 0.120071 LDB: TIME 1013.26 LOAD: AVG 0.120071 MAX 0.169501 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.758 MB LDB: TIME 1013.26 LOAD: AVG 0.120071 MAX 0.169501 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: TIME 1013.26 LOAD: AVG 0.120071 MAX 0.169501 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1013.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1013.27 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 385000 -325.695 57.6375 91.9179 57.6376 -120.511 31.3379 91.9174 31.3383 -72.9706 GPRESSURE: 385000 -264.556 64.6656 52.7302 5.12762 -83.3474 35.5235 118.185 49.0056 -60.1811 PRESSAVG: 385000 3.55612 12.9898 33.126 12.9898 15.161 1.41827 33.126 1.41821 5.42632 GPRESSAVG: 385000 3.43994 13.2659 33.1354 12.4434 15.4774 1.41497 32.8999 1.8635 5.38342 TIMING: 385000 CPU: 1011.54, 0.00268522/step Wall: 1011.54, 0.00268522/step, 7.17177 hours remaining, 207.820312 MB of memory in use. ENERGY: 385000 592.4925 1940.9627 1871.8755 123.3529 -212046.9209 17762.1626 0.0000 0.0000 34589.0411 -155167.0336 299.4400 -189756.0747 -155073.6263 300.4477 -173.0589 -136.0280 563840.0147 8.0478 8.1002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 PRESSURE: 386000 -82.0986 42.0842 -59.4557 42.0849 -4.08122 12.6181 -59.4562 12.6176 -18.5814 GPRESSURE: 386000 -34.7598 -43.2292 -23.8547 54.728 57.2876 -23.201 -108.352 14.2643 -22.3108 PRESSAVG: 386000 -8.73414 -14.2348 -14.9435 -14.2348 30.1738 -4.6269 -14.9435 -4.62694 -28.3993 GPRESSAVG: 386000 -8.77823 -14.3648 -14.4921 -13.9705 30.1063 -4.87558 -15.1316 -4.73244 -28.1743 TIMING: 386000 CPU: 1014.14, 0.00259964/step Wall: 1014.14, 0.00259964/step, 6.94248 hours remaining, 207.820312 MB of memory in use. ENERGY: 386000 628.2900 1935.4941 1844.5352 118.5139 -212468.7791 17959.4186 0.0000 0.0000 34588.4166 -155394.1106 299.4346 -189982.5273 -155306.4757 300.7948 -34.9204 0.0723 561925.8891 -2.3199 -2.2821 PRESSURE: 387000 -96.5413 159.89 40.2364 159.89 -144.023 19.8248 40.2365 19.8244 78.2946 GPRESSURE: 387000 -53.7816 169.271 100.859 180.844 -141.245 -1.42762 51.7209 115.168 126.585 PRESSAVG: 387000 -15.0722 18.0605 14.4549 18.0605 3.14455 18.1186 14.4549 18.1186 17.1946 GPRESSAVG: 387000 -15.3306 18.0835 14.2612 18.1467 3.21131 18.3383 14.5672 17.9052 17.2198 TIMING: 387000 CPU: 1016.73, 0.00259376/step Wall: 1016.73, 0.00259376/step, 6.92606 hours remaining, 207.820312 MB of memory in use. ENERGY: 387000 632.1719 1927.8264 1875.6276 106.9727 -213173.2827 18093.0062 0.0000 0.0000 34534.2214 -156003.4566 298.9654 -190537.6780 -155902.0895 298.9366 -54.0900 -22.8140 561780.0724 1.7556 1.7002 PRESSURE: 388000 -44.718 -67.7679 -81.8064 -67.7678 -406.829 127.176 -81.8063 127.177 -163.561 GPRESSURE: 388000 -15.4596 15.45 -24.4667 -176.314 -369.682 132.384 -135.797 60.0047 -145.515 PRESSAVG: 388000 -7.03674 36.6551 21.4009 36.6552 -2.51089 38.2726 21.4009 38.2726 -1.36741 GPRESSAVG: 388000 -6.9514 36.7032 21.7099 36.2383 -2.39555 38.6389 21.1338 38.1638 -1.29981 TIMING: 388000 CPU: 1019.33, 0.00259579/step Wall: 1019.33, 0.00259579/step, 6.93077 hours remaining, 207.820312 MB of memory in use. ENERGY: 388000 657.0232 1914.6196 1876.8308 108.9309 -212920.3590 17950.0751 0.0000 0.0000 34442.9195 -155969.9599 298.1750 -190412.8794 -155876.1010 298.8883 -205.0358 -176.8857 563222.5198 -3.6383 -3.5489 LDB: ============= START OF LOAD BALANCING ============== 1023.47 LDB: ============== END OF LOAD BALANCING =============== 1023.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1023.47 LDB: ============= START OF LOAD BALANCING ============== 1023.73 LDB: Largest compute 5787 load 0.018768 is 15.6% of average load 0.120005 LDB: Average compute 0.001367 is 1.1% of average load 0.120005 LDB: TIME 1023.74 LOAD: AVG 0.120005 MAX 0.171381 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.977 MB LDB: TIME 1023.74 LOAD: AVG 0.120005 MAX 0.171381 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: TIME 1023.74 LOAD: AVG 0.120005 MAX 0.171381 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1023.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1023.74 PRESSURE: 389000 144.168 -39.4869 -138.28 -39.4885 -255.952 87.5376 -138.281 87.5392 -60.7992 GPRESSURE: 389000 103.184 -84.3487 -94.5184 -0.254256 -163.13 114.59 -134.997 72.6687 -16.3641 PRESSAVG: 389000 -10.7959 -9.84126 25.6411 -9.84128 4.38164 -9.99585 25.6411 -9.99586 11.4328 GPRESSAVG: 389000 -10.9623 -10.1153 25.3071 -9.23395 4.22541 -10.4607 26.041 -9.59673 11.585 TIMING: 389000 CPU: 1021.94, 0.00260945/step Wall: 1021.94, 0.00260945/step, 6.9665 hours remaining, 208.132812 MB of memory in use. ENERGY: 389000 653.8518 1846.0756 1870.5833 114.6509 -213280.2977 18261.6794 0.0000 0.0000 34476.3065 -156057.1501 298.4640 -190533.4566 -155969.3474 298.4736 -57.5275 -25.4368 562176.6420 1.6728 1.6160 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 390000 152.897 -131.846 214.062 -131.847 37.1137 24.8996 214.063 24.8996 -34.2277 GPRESSURE: 390000 157.027 -138.69 190.97 -103.591 107.482 -11.1461 247.806 146.256 -7.21752 PRESSAVG: 390000 1.08716 16.9705 -30.6117 16.9704 14.2962 29.3311 -30.6116 29.3311 -21.5342 GPRESSAVG: 390000 1.13762 16.5887 -30.6624 16.8387 14.3601 29.63 -30.7844 29.0591 -21.9062 TIMING: 390000 CPU: 1024.61, 0.00266785/step Wall: 1024.61, 0.00266785/step, 7.12169 hours remaining, 208.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390000 706.0801 1861.8977 1879.8109 104.9523 -213663.3545 18511.4853 0.0000 0.0000 34533.1964 -156065.9318 298.9565 -190599.1282 -155977.7130 298.5413 51.9276 85.7640 560584.2826 -2.0503 -2.1362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 391000 -215.832 -173.143 -174.418 -173.143 -107.722 121.182 -174.418 121.181 74.9941 GPRESSURE: 391000 -155.082 -182.51 -110.563 -152.697 -64.2938 137.502 -168.129 176.169 57.2149 PRESSAVG: 391000 22.0197 21.0556 -13.6395 21.0556 -35.7462 -2.33016 -13.6395 -2.33011 25.3304 GPRESSAVG: 391000 22.0977 21.5794 -13.3659 20.9079 -35.831 -2.4983 -13.2533 -1.94608 25.4184 TIMING: 391000 CPU: 1027.37, 0.00276209/step Wall: 1027.37, 0.00276209/step, 7.37248 hours remaining, 208.132812 MB of memory in use. ENERGY: 391000 638.1570 1918.1732 1867.1875 116.7362 -213477.9682 18269.7175 0.0000 0.0000 34464.7750 -156203.2220 298.3642 -190667.9969 -156115.7627 298.1418 -82.8535 -54.0535 561702.1292 3.8680 3.8950 PRESSURE: 392000 116.348 91.1634 59.6087 91.1622 218.303 -11.7431 59.6084 -11.7416 -17.9873 GPRESSURE: 392000 138.353 41.1142 -0.453251 98.5359 272.98 64.3017 -9.23083 -36.7494 -1.84024 PRESSAVG: 392000 -6.33222 -10.5633 -4.62978 -10.5633 -28.1861 28.3293 -4.62984 28.3294 36.9712 GPRESSAVG: 392000 -6.08807 -11.0406 -4.63204 -10.1844 -28.1863 28.1819 -4.58278 28.4158 36.9322 TIMING: 392000 CPU: 1029.97, 0.00260008/step Wall: 1029.97, 0.00260008/step, 6.93933 hours remaining, 208.132812 MB of memory in use. ENERGY: 392000 591.6472 1886.8616 1858.2485 102.3203 -212917.2235 18195.1269 0.0000 0.0000 34359.1768 -155923.8421 297.4500 -190283.0189 -155826.1394 298.4212 105.5546 136.4977 561228.8667 0.8177 0.8859 LDB: ============= START OF LOAD BALANCING ============== 1034.11 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1034.11 LDB: =============== DONE WITH MIGRATION ================ 1034.11 LDB: ============= START OF LOAD BALANCING ============== 1034.37 LDB: Largest compute 5787 load 0.019444 is 16.2% of average load 0.120134 LDB: Average compute 0.001367 is 1.1% of average load 0.120134 LDB: TIME 1034.38 LOAD: AVG 0.120134 MAX 0.172176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.984 MB LDB: TIME 1034.38 LOAD: AVG 0.120134 MAX 0.172176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: TIME 1034.38 LOAD: AVG 0.120134 MAX 0.172176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: ============== END OF LOAD BALANCING =============== 1034.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1034.38 PRESSURE: 393000 -217.351 43.8688 -89.5795 43.8688 -77.2148 156.597 -89.5788 156.597 -298.738 GPRESSURE: 393000 -188.494 35.2397 -58.2774 49.6928 -25.3144 106.823 -178.639 153.677 -291.981 PRESSAVG: 393000 -17.6917 -57.5367 14.0253 -57.5367 31.092 16.0303 14.0253 16.0303 -5.71833 GPRESSAVG: 393000 -18.0262 -57.6899 13.5323 -57.4804 31.1797 16.1312 14.3112 15.4225 -5.61486 TIMING: 393000 CPU: 1032.58, 0.00261574/step Wall: 1032.58, 0.00261574/step, 6.9804 hours remaining, 207.757812 MB of memory in use. ENERGY: 393000 659.4780 1878.9259 1893.4463 112.8707 -213012.8935 18024.7698 0.0000 0.0000 34511.3546 -155932.0480 298.7674 -190443.4026 -155837.0764 298.3528 -197.7680 -168.5963 562758.6389 2.5607 2.5129 PRESSURE: 394000 -60.0616 -145.361 -128.313 -145.362 35.9869 0.721538 -128.314 0.721984 -117.231 GPRESSURE: 394000 -52.4412 -35.0737 -194.386 -154.938 103.84 -34.7281 -51.8201 -37.7516 -91.576 PRESSAVG: 394000 21.1738 2.35762 12.9383 2.35761 -1.46665 29.8335 12.9383 29.8334 -14.2801 GPRESSAVG: 394000 21.2162 2.46283 13.2209 2.4736 -1.5691 29.1869 12.5597 30.1593 -14.3544 TIMING: 394000 CPU: 1035.18, 0.00259651/step Wall: 1035.18, 0.00259651/step, 6.92835 hours remaining, 207.957031 MB of memory in use. ENERGY: 394000 623.7951 1886.6286 1867.4646 105.1313 -212849.4873 18135.7043 0.0000 0.0000 34221.9931 -156008.7701 296.2624 -190230.7633 -155917.5686 298.4143 -47.1019 -13.3923 562471.3544 1.8090 1.7642 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 395000 81.1997 -214.907 299.315 -214.909 31.0262 -29.0807 299.314 -29.0813 14.6307 GPRESSURE: 395000 13.5769 -175.315 273.926 -202.323 129.768 -43.6502 360.991 74.3123 73.5391 PRESSAVG: 395000 2.92771 -57.5714 -4.88216 -57.5714 -5.5823 -11.3759 -4.88217 -11.3759 6.91022 GPRESSAVG: 395000 2.64707 -57.3772 -4.54728 -57.6552 -5.67338 -10.9286 -5.05273 -11.8627 7.07665 TIMING: 395000 CPU: 1037.79, 0.00260939/step Wall: 1037.79, 0.00260939/step, 6.96199 hours remaining, 207.957031 MB of memory in use. ENERGY: 395000 642.6599 1804.8173 1892.0219 105.6395 -213353.8568 18270.0315 0.0000 0.0000 34657.9010 -155980.7856 300.0361 -190638.6866 -155885.5903 298.7313 42.2855 72.2946 561066.8211 1.4185 1.3501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 PRESSURE: 396000 -7.96097 40.3854 -114.428 40.3863 48.6525 -104.415 -114.427 -104.416 -32.5732 GPRESSURE: 396000 13.0065 -10.6668 -146.227 55.2531 71.2915 -110.03 -90.6071 -110.655 11.6442 PRESSAVG: 396000 -22.0854 -2.9442 12.3173 -2.94421 10.7201 -3.08909 12.3174 -3.08912 32.7357 GPRESSAVG: 396000 -21.7676 -2.93922 12.1801 -2.84757 10.389 -3.33596 12.457 -2.88408 32.7108 TIMING: 396000 CPU: 1040.38, 0.0025928/step Wall: 1040.38, 0.0025928/step, 6.91702 hours remaining, 207.957031 MB of memory in use. ENERGY: 396000 605.7660 1873.8744 1876.6971 108.0896 -212914.2619 17944.1011 0.0000 0.0000 34716.4300 -155789.3037 300.5428 -190505.7337 -155687.7786 298.1784 2.7061 31.9808 561111.4747 7.1235 7.1107 LDB: ============= START OF LOAD BALANCING ============== 1044.52 LDB: ============== END OF LOAD BALANCING =============== 1044.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1044.53 LDB: ============= START OF LOAD BALANCING ============== 1044.79 LDB: Largest compute 5787 load 0.019012 is 15.8% of average load 0.120044 LDB: Average compute 0.001372 is 1.1% of average load 0.120044 LDB: TIME 1044.79 LOAD: AVG 0.120044 MAX 0.171996 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.664 MB LDB: TIME 1044.79 LOAD: AVG 0.120044 MAX 0.171996 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.867 MB LDB: TIME 1044.79 LOAD: AVG 0.120044 MAX 0.171996 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1044.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1044.8 PRESSURE: 397000 -30.7792 -155.599 -198.487 -155.598 -412.591 -126.696 -198.487 -126.695 143.795 GPRESSURE: 397000 -20.7151 -49.8273 -118.482 -154.503 -292.321 -102.415 -147.273 -80.7184 128.115 PRESSAVG: 397000 -29.4411 13.5116 15.3984 13.5116 11.0457 -19.3721 15.3984 -19.3721 17.2848 GPRESSAVG: 397000 -29.2775 13.8087 15.617 12.7579 11.5396 -19.3681 15.4077 -18.905 16.6659 TIMING: 397000 CPU: 1042.99, 0.00260881/step Wall: 1042.99, 0.00260881/step, 6.95901 hours remaining, 206.613281 MB of memory in use. ENERGY: 397000 650.7933 1841.6206 1871.9513 106.7634 -213037.5400 18190.5041 0.0000 0.0000 34435.7552 -155940.1521 298.1130 -190375.9073 -155845.1434 298.7593 -99.8584 -61.6403 561385.5074 -0.3702 -0.3573 PRESSURE: 398000 496.577 -112.864 -0.647042 -112.864 51.8012 103.899 -0.648142 103.9 172.278 GPRESSURE: 398000 511.143 -118.204 -29.6175 -69.8376 66.7187 80.2768 46.341 127.123 231.774 PRESSAVG: 398000 44.618 6.81464 1.36222 6.81464 -32.7306 -8.67232 1.36223 -8.67229 5.48698 GPRESSAVG: 398000 44.4 6.98404 1.6998 7.28175 -32.9567 -7.92938 1.24653 -9.47519 6.16725 TIMING: 398000 CPU: 1045.59, 0.00260109/step Wall: 1045.59, 0.00260109/step, 6.93769 hours remaining, 206.613281 MB of memory in use. ENERGY: 398000 626.5664 1866.8344 1901.2787 111.5470 -213280.2432 18494.6440 0.0000 0.0000 34393.1817 -155886.1911 297.7444 -190279.3727 -155791.6917 298.7041 240.2189 269.8786 561026.0950 5.7915 5.8702 PRESSURE: 399000 -171.597 -125.865 73.699 -125.865 -49.8026 44.6862 73.6993 44.6846 -139.113 GPRESSURE: 399000 -194.604 -71.7 128.956 -165.458 16.1025 31.1561 58.0499 43.5355 -79.6729 PRESSAVG: 399000 22.6897 35.0195 -2.3752 35.0195 -3.42661 -46.554 -2.37524 -46.554 6.93056 GPRESSAVG: 399000 22.7776 34.8947 -2.94109 35.4311 -3.46423 -47.1229 -2.10643 -45.9517 6.92601 TIMING: 399000 CPU: 1048.19, 0.00259477/step Wall: 1048.19, 0.00259477/step, 6.9201 hours remaining, 206.613281 MB of memory in use. ENERGY: 399000 640.1731 1921.2557 1875.7434 107.7606 -213146.2142 17968.6354 0.0000 0.0000 34768.6056 -155864.0406 300.9945 -190632.6462 -155762.5154 298.8127 -120.1710 -86.0581 561492.0438 8.7312 8.7465 PRESSURE: 400000 -156.733 6.98307 20.6602 6.98419 -218.446 -61.1992 20.6604 -61.2006 -43.7248 GPRESSURE: 400000 -127.178 1.2207 23.0883 149.721 -160.529 29.581 48.8026 -114.214 -23.2001 PRESSAVG: 400000 -34.4173 0.611644 -4.65129 0.611663 -1.45106 -10.9706 -4.65127 -10.9706 6.87663 GPRESSAVG: 400000 -34.2742 0.489158 -4.43528 0.379043 -1.46381 -10.8952 -4.47488 -10.8666 6.98189 TIMING: 400000 CPU: 1050.78, 0.00259799/step Wall: 1050.78, 0.00259799/step, 6.92798 hours remaining, 206.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400000 654.3647 1868.5666 1877.4265 95.1288 -212617.9060 17841.4465 0.0000 0.0000 34498.7979 -155782.1749 298.6587 -190280.9729 -155691.1489 299.2488 -139.6348 -103.6358 559974.2919 -9.6639 -9.5854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1054.99 LDB: ============== END OF LOAD BALANCING =============== 1054.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1054.99 LDB: ============= START OF LOAD BALANCING ============== 1055.26 LDB: Largest compute 5787 load 0.019193 is 16.0% of average load 0.120073 LDB: Average compute 0.001368 is 1.1% of average load 0.120073 LDB: TIME 1055.26 LOAD: AVG 0.120073 MAX 0.171052 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.383 MB LDB: TIME 1055.26 LOAD: AVG 0.120073 MAX 0.171052 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.582 MB LDB: TIME 1055.26 LOAD: AVG 0.120073 MAX 0.171052 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1055.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1055.27 PRESSURE: 401000 91.6897 142.086 -15.466 142.085 26.0766 1.07815 -15.4656 1.07652 -127.319 GPRESSURE: 401000 176.347 96.0289 65.428 121.956 62.7629 72.9909 -145.137 -50.4003 -150.121 PRESSAVG: 401000 35.2375 6.40563 -15.0591 6.40563 -30.3093 -37.6732 -15.0591 -37.6732 -3.94996 GPRESSAVG: 401000 35.4202 6.42345 -15.2665 6.27456 -30.303 -37.5961 -15.4746 -37.7618 -3.92859 TIMING: 401000 CPU: 1053.46, 0.0026748/step Wall: 1053.46, 0.0026748/step, 7.13205 hours remaining, 206.921875 MB of memory in use. ENERGY: 401000 619.2957 1870.6603 1838.6700 112.4693 -212814.2541 18022.1836 0.0000 0.0000 34662.9193 -155688.0559 300.0796 -190350.9752 -155595.0780 299.7745 -3.1842 29.6631 561131.4643 0.3261 0.3962 PRESSURE: 402000 -15.1972 -173.742 74.9674 -173.74 -172.863 -13.1407 74.9663 -13.1411 -289.712 GPRESSURE: 402000 -2.42984 -234.282 83.1643 -131.196 -198.751 -46.845 64.4015 -13.725 -200.754 PRESSAVG: 402000 -3.3075 -26.9097 24.7773 -26.9097 7.85242 -20.3648 24.7773 -20.3648 0.737878 GPRESSAVG: 402000 -3.34365 -26.7408 24.9627 -26.6613 7.9541 -20.5567 24.7 -20.5057 0.705056 TIMING: 402000 CPU: 1056.06, 0.00259579/step Wall: 1056.06, 0.00259579/step, 6.92065 hours remaining, 206.921875 MB of memory in use. ENERGY: 402000 610.0316 1916.8225 1882.7274 108.0441 -212773.9060 17949.4790 0.0000 0.0000 34482.2869 -155824.5143 298.5158 -190306.8013 -155738.8975 299.0782 -159.2572 -133.9785 561092.2453 1.7609 1.7718 PRESSURE: 403000 -268.182 57.729 59.6678 57.7299 30.4588 235.617 59.6675 235.618 31.7934 GPRESSURE: 403000 -182.669 57.334 131.21 -6.16078 16.3475 209.257 58.4005 200.869 65.7458 PRESSAVG: 403000 39.0743 -9.64717 -18.2311 -9.64715 9.82638 -1.51375 -18.2311 -1.51376 -24.6875 GPRESSAVG: 403000 39.2059 -9.61092 -18.3838 -9.46985 9.68464 -1.47757 -18.075 -1.16606 -24.6749 TIMING: 403000 CPU: 1058.66, 0.00260347/step Wall: 1058.66, 0.00260347/step, 6.94041 hours remaining, 206.921875 MB of memory in use. ENERGY: 403000 639.4470 1895.8647 1884.9633 105.3316 -212767.4245 17949.4497 0.0000 0.0000 34620.2256 -155672.1425 299.7100 -190292.3682 -155574.4807 299.2286 -68.6431 -33.5253 560684.5445 8.0711 8.0719 PRESSURE: 404000 -99.8467 -170.811 -73.4911 -170.812 159.505 -5.13951 -73.4918 -5.14027 208.029 GPRESSURE: 404000 -34.5975 -229.557 17.8996 -177.933 189.018 4.2238 -212.053 15.652 215.386 PRESSAVG: 404000 -11.5597 -2.22013 -19.7062 -2.22013 -9.80308 24.2092 -19.7062 24.2092 22.3018 GPRESSAVG: 404000 -11.6317 -2.55222 -19.6613 -1.97735 -9.5757 24.3529 -19.8199 23.8861 22.2435 TIMING: 404000 CPU: 1061.26, 0.0025973/step Wall: 1061.26, 0.0025973/step, 6.92326 hours remaining, 206.921875 MB of memory in use. ENERGY: 404000 638.5058 1912.5358 1843.8549 94.1022 -212915.8708 18284.2977 0.0000 0.0000 34464.5174 -155678.0569 298.3620 -190142.5744 -155581.7329 298.9313 89.2292 123.2686 561969.6203 0.3130 0.3453 LDB: ============= START OF LOAD BALANCING ============== 1065.4 LDB: ============== END OF LOAD BALANCING =============== 1065.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1065.4 LDB: ============= START OF LOAD BALANCING ============== 1065.66 LDB: Largest compute 5787 load 0.018838 is 15.7% of average load 0.120046 LDB: Average compute 0.001364 is 1.1% of average load 0.120046 LDB: TIME 1065.66 LOAD: AVG 0.120046 MAX 0.173183 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.746 MB LDB: TIME 1065.66 LOAD: AVG 0.120046 MAX 0.173183 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: TIME 1065.66 LOAD: AVG 0.120046 MAX 0.173183 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: ============== END OF LOAD BALANCING =============== 1065.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1065.67 PRESSURE: 405000 169.769 -107.837 -55.9226 -107.836 79.2783 -70.7002 -55.9222 -70.6998 -164.086 GPRESSURE: 405000 156.753 -166.171 -131.095 -77.287 132.77 2.04808 37.042 -160.12 -103.195 PRESSAVG: 405000 33.8923 -27.9722 -27.7999 -27.9722 -15.7995 13.4339 -27.7999 13.4339 -1.05678 GPRESSAVG: 405000 33.7108 -27.9532 -28.0569 -28.2386 -15.5808 13.0632 -27.8666 13.7834 -1.28744 TIMING: 405000 CPU: 1063.86, 0.00260834/step Wall: 1063.86, 0.00260834/step, 6.95196 hours remaining, 208.714844 MB of memory in use. ENERGY: 405000 641.8337 1894.0006 1857.1266 105.1698 -212766.7630 18300.9489 0.0000 0.0000 34571.1408 -155396.5427 299.2850 -189967.6835 -155299.0304 299.6566 28.3206 62.1095 562577.6842 5.6787 5.6142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 406000 29.279 -107.365 12.5432 -107.365 277.089 54.8314 12.5433 54.8314 -24.6502 GPRESSURE: 406000 80.4929 -83.8344 17.5736 -142.877 262.73 56.1431 -42.472 100.6 23.8817 PRESSAVG: 406000 15.5942 7.04058 6.57996 7.04059 -12.2721 -10.9569 6.57995 -10.9569 0.786913 GPRESSAVG: 406000 15.7251 6.89663 6.74753 7.10417 -12.3956 -10.3496 6.47577 -10.7596 0.776306 TIMING: 406000 CPU: 1066.71, 0.00284171/step Wall: 1066.71, 0.00284171/step, 7.57317 hours remaining, 208.785156 MB of memory in use. ENERGY: 406000 669.0632 1832.5330 1864.0630 112.0766 -213005.6671 18451.3585 0.0000 0.0000 34623.7097 -155452.8630 299.7401 -190076.5727 -155360.6680 300.0063 93.9060 122.3681 562394.0081 1.3696 1.3686 PRESSURE: 407000 12.5227 -80.2883 -79.4489 -80.2883 52.9423 111.43 -79.4489 111.43 -37.2394 GPRESSURE: 407000 51.672 -37.6011 -70.2502 -95.3398 84.5951 43.5743 -39.1758 202.841 -26.0818 PRESSAVG: 407000 45.3703 -1.39369 2.68527 -1.39363 -24.1191 27.499 2.68529 27.499 -20.5199 GPRESSAVG: 407000 45.4905 -1.38171 2.65267 -1.40259 -24.0751 27.0113 2.58964 26.9685 -20.5547 TIMING: 407000 CPU: 1069.31, 0.00260099/step Wall: 1069.31, 0.00260099/step, 6.93093 hours remaining, 208.785156 MB of memory in use. ENERGY: 407000 659.6010 1953.9786 1897.3801 120.2173 -212379.7809 18016.1831 0.0000 0.0000 34624.6819 -155107.7388 299.7485 -189732.4207 -155013.9485 299.8410 9.4085 36.7284 563278.2320 0.2438 0.2869 PRESSURE: 408000 70.0385 -330.805 -126.11 -330.806 -63.159 67.211 -126.11 67.2106 163.831 GPRESSURE: 408000 77.0008 -342.234 -129.765 -329.676 8.39263 76.9243 -187.065 110.524 177.263 PRESSAVG: 408000 12.0496 -14.5427 -6.3983 -14.5427 12.2358 -9.44085 -6.39832 -9.44081 -17.4841 GPRESSAVG: 408000 11.9985 -14.2586 -6.42025 -14.7002 12.3475 -8.98441 -6.01003 -9.45702 -17.5349 TIMING: 408000 CPU: 1071.91, 0.00260168/step Wall: 1071.91, 0.00260168/step, 6.93202 hours remaining, 208.785156 MB of memory in use. ENERGY: 408000 629.0632 1924.1725 1884.9350 110.3346 -212503.3649 18176.4332 0.0000 0.0000 34528.1729 -155250.2536 298.9130 -189778.4264 -155155.7359 300.5400 56.9034 87.5522 563011.3413 2.2671 2.2703 LDB: ============= START OF LOAD BALANCING ============== 1076.05 LDB: ============== END OF LOAD BALANCING =============== 1076.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1076.05 LDB: ============= START OF LOAD BALANCING ============== 1076.31 LDB: Largest compute 5787 load 0.018872 is 15.7% of average load 0.120140 LDB: Average compute 0.001368 is 1.1% of average load 0.120140 LDB: TIME 1076.32 LOAD: AVG 0.12014 MAX 0.172547 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.234 MB LDB: TIME 1076.32 LOAD: AVG 0.12014 MAX 0.172547 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.438 MB LDB: TIME 1076.32 LOAD: AVG 0.12014 MAX 0.172547 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1076.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1076.32 PRESSURE: 409000 99.361 20.534 -63.8777 20.5334 -237.425 17.8967 -63.878 17.8971 -226.062 GPRESSURE: 409000 116.013 21.3831 -27.8024 24.9163 -221.936 -63.3938 -79.356 153.452 -158.273 PRESSAVG: 409000 4.05921 -16.399 6.71517 -16.399 9.3099 1.23575 6.7152 1.23578 -1.36446 GPRESSAVG: 409000 3.99576 -16.6451 6.39203 -16.3505 9.2945 1.01478 6.34135 1.19176 -1.10684 TIMING: 409000 CPU: 1074.51, 0.0026061/step Wall: 1074.51, 0.0026061/step, 6.94309 hours remaining, 206.722656 MB of memory in use. ENERGY: 409000 613.5289 1855.0881 1886.8442 97.6364 -211846.4006 17717.0001 0.0000 0.0000 34455.4171 -155220.8858 298.2832 -189676.3029 -155125.0089 300.1413 -121.3754 -88.0653 562683.8148 4.0016 4.0611 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 410000 -28.7892 -68.6828 -88.2503 -68.6827 68.8864 -18.5503 -88.25 -18.5516 -268.173 GPRESSURE: 410000 46.2599 -110.212 -141.105 -24.3843 51.6763 -49.6425 -52.9336 49.708 -228.508 PRESSAVG: 410000 6.88225 -1.24969 7.90874 -1.24967 5.19507 -4.79976 7.90873 -4.79979 -11.2281 GPRESSAVG: 410000 6.93814 -1.02262 7.87008 -1.22596 5.13369 -4.26996 8.3427 -5.04343 -11.1387 TIMING: 410000 CPU: 1077.22, 0.00270337/step Wall: 1077.22, 0.00270337/step, 7.20147 hours remaining, 206.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410000 641.2874 1834.2214 1889.1398 112.3622 -212346.5863 17900.0964 0.0000 0.0000 34766.6580 -155202.8211 300.9776 -189969.4791 -155106.0434 300.3279 -76.0252 -43.5241 562921.9776 0.2831 0.3110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 PRESSURE: 411000 -94.3254 -84.2658 -6.3644 -84.2659 181.276 110.725 -6.36427 110.724 -9.88986 GPRESSURE: 411000 -70.7812 -217.982 39.2925 -34.6382 184.113 57.6179 25.3219 124.555 67.2017 PRESSAVG: 411000 -5.76801 -35.2589 -20.4048 -35.2589 -26.7169 -20.2797 -20.4048 -20.2797 29.8006 GPRESSAVG: 411000 -5.61991 -35.4164 -20.1578 -35.6273 -26.5262 -20.5831 -20.8797 -20.5702 29.7366 TIMING: 411000 CPU: 1079.82, 0.00260236/step Wall: 1079.82, 0.00260236/step, 6.93167 hours remaining, 206.847656 MB of memory in use. ENERGY: 411000 629.8560 1902.4907 1900.7247 112.7021 -212496.1429 18131.2327 0.0000 0.0000 34603.3962 -155215.7405 299.5643 -189819.1367 -155120.6527 300.4008 25.6869 60.1778 563497.5480 -0.8948 -0.8032 PRESSURE: 412000 -223.731 36.7764 -77.4544 36.7767 220.129 6.1203 -77.455 6.12133 -135.27 GPRESSURE: 412000 -234.02 20.0382 -192.091 65.1262 253.225 2.01314 -112.4 -20.5635 -56.3809 PRESSAVG: 412000 0.841858 -9.48742 -44.8962 -9.48742 -35.0381 -46.9008 -44.8962 -46.9008 30.6434 GPRESSAVG: 412000 0.598712 -9.23379 -44.9633 -9.20546 -34.8162 -46.8744 -44.9365 -46.6679 30.7192 TIMING: 412000 CPU: 1082.42, 0.00259869/step Wall: 1082.42, 0.00259869/step, 6.92119 hours remaining, 206.847656 MB of memory in use. ENERGY: 412000 617.7599 1885.4584 1896.4629 104.8624 -212574.2138 18221.4375 0.0000 0.0000 34658.0944 -155190.1383 300.0378 -189848.2327 -155096.7408 300.4194 -46.2909 -12.3920 564113.2060 -1.1843 -1.1661 LDB: ============= START OF LOAD BALANCING ============== 1086.56 LDB: ============== END OF LOAD BALANCING =============== 1086.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1086.56 LDB: ============= START OF LOAD BALANCING ============== 1086.83 LDB: Largest compute 5787 load 0.019237 is 16.0% of average load 0.120103 LDB: Average compute 0.001367 is 1.1% of average load 0.120103 LDB: TIME 1086.83 LOAD: AVG 0.120103 MAX 0.173671 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.496 MB LDB: TIME 1086.83 LOAD: AVG 0.120103 MAX 0.173671 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.496 MB LDB: TIME 1086.83 LOAD: AVG 0.120103 MAX 0.173671 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1086.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1086.84 PRESSURE: 413000 -121.859 -277.326 -73.3199 -277.328 -9.6387 -53.8796 -73.3204 -53.8793 -56.3556 GPRESSURE: 413000 -56.1202 -177.054 -54.5962 -359.84 31.0147 -47.9543 -58.0551 -97.5398 -74.8904 PRESSAVG: 413000 23.1467 -28.1943 -28.977 -28.1943 -23.0935 2.48769 -28.977 2.48767 7.07124 GPRESSAVG: 413000 23.6101 -28.1941 -28.7964 -28.5069 -23.246 2.32476 -28.9799 2.57738 7.12456 TIMING: 413000 CPU: 1085.03, 0.00260929/step Wall: 1085.03, 0.00260929/step, 6.94869 hours remaining, 208.406250 MB of memory in use. ENERGY: 413000 632.5592 1882.3670 1871.8284 105.9392 -212877.5292 17899.1493 0.0000 0.0000 34873.1713 -155612.5148 301.8997 -190485.6861 -155520.5584 299.5081 -62.6178 -33.3320 562440.3323 2.3748 2.4962 PRESSURE: 414000 -137.108 70.4975 -26.7803 70.4975 -71.9652 -91.658 -26.7801 -91.6577 -130.674 GPRESSURE: 414000 -128.934 112.942 -13.6689 113.702 -28.5048 -110.258 0.988216 -107.954 -80.4233 PRESSAVG: 414000 24.8216 -27.7654 9.12846 -27.7654 4.1795 4.92641 9.12849 4.92641 -27.0709 GPRESSAVG: 414000 24.6622 -27.9355 8.86166 -27.3595 4.01716 5.10917 9.2198 5.17723 -27.0334 TIMING: 414000 CPU: 1087.62, 0.00259055/step Wall: 1087.62, 0.00259055/step, 6.89805 hours remaining, 208.406250 MB of memory in use. ENERGY: 414000 663.3617 1919.2922 1878.9425 119.2327 -212931.8938 18127.3922 0.0000 0.0000 34543.3900 -155680.2825 299.0448 -190223.6725 -155576.5657 300.0453 -113.2490 -79.2873 562532.0886 0.6434 0.5486 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES PRESSURE: 415000 -130.204 89.8868 80.4148 89.8865 190.229 -92.1076 80.4145 -92.108 -153.33 GPRESSURE: 415000 -69.5335 91.3481 164.303 109.217 202.705 -124.233 58.7721 -122.705 -125.439 PRESSAVG: 415000 -12.3889 -8.7486 15.7236 -8.74864 31.611 -39.3645 15.7236 -39.3645 -34.6556 GPRESSAVG: 415000 -12.4258 -8.50807 16.0829 -8.63852 31.8075 -39.5726 15.3527 -39.8712 -34.8198 TIMING: 415000 CPU: 1091.74, 0.00412265/step Wall: 1091.74, 0.00412265/step, 10.9766 hours remaining, 208.531250 MB of memory in use. ENERGY: 415000 671.5220 1851.0706 1882.9768 112.2929 -213002.3693 18259.7017 0.0000 0.0000 34459.3180 -155765.4872 298.3170 -190224.8052 -155671.0473 299.4561 -31.1018 2.5775 562830.8502 -5.1445 -5.1461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416000 23.0269 67.5765 24.2272 67.5756 109.867 47.0217 24.2275 47.0209 189.369 GPRESSURE: 416000 110.683 72.6591 24.373 13.1216 87.0575 109.33 -3.98279 33.0111 214.736 PRESSAVG: 416000 -12.1674 5.36479 -14.0137 5.3648 12.2824 -1.82338 -14.0137 -1.82338 10.6164 GPRESSAVG: 416000 -12.1141 5.55325 -14.092 5.00488 12.0526 -1.62364 -13.8326 -0.989865 10.7168 TIMING: 416000 CPU: 1094.4, 0.00265656/step Wall: 1094.4, 0.00265656/step, 7.07235 hours remaining, 208.531250 MB of memory in use. ENERGY: 416000 664.6298 1919.1264 1871.1119 110.0073 -213489.2891 18511.3887 0.0000 0.0000 34513.0329 -155899.9920 298.7820 -190413.0250 -155812.9879 298.4149 107.4211 137.4920 562094.4011 3.5771 3.5518 LDB: ============= START OF LOAD BALANCING ============== 1098.54 LDB: ============== END OF LOAD BALANCING =============== 1098.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1098.54 LDB: ============= START OF LOAD BALANCING ============== 1098.8 LDB: Largest compute 5787 load 0.018750 is 15.6% of average load 0.120084 LDB: Average compute 0.001367 is 1.1% of average load 0.120084 LDB: TIME 1098.81 LOAD: AVG 0.120084 MAX 0.173436 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.082 MB LDB: TIME 1098.81 LOAD: AVG 0.120084 MAX 0.173436 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: TIME 1098.81 LOAD: AVG 0.120084 MAX 0.173436 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: ============== END OF LOAD BALANCING =============== 1098.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1098.81 PRESSURE: 417000 70.1792 -91.3502 125.096 -91.3492 40.8804 38.9178 125.096 38.9176 73.126 GPRESSURE: 417000 71.7335 -24.8876 117.74 -90.2137 100.638 28.3206 167.073 6.52898 101.037 PRESSAVG: 417000 7.06484 0.188963 -47.3787 0.18897 -22.5881 37.755 -47.3786 37.755 10.5112 GPRESSAVG: 417000 6.91211 -0.0837481 -47.0446 0.452104 -22.8588 37.648 -47.2581 37.2285 10.5472 TIMING: 417000 CPU: 1097.01, 0.00261414/step Wall: 1097.01, 0.00261414/step, 6.95869 hours remaining, 210.003906 MB of memory in use. ENERGY: 417000 670.7039 1851.5175 1849.1629 97.1405 -212900.5821 18235.9028 0.0000 0.0000 34443.0416 -155753.1129 298.1761 -190196.1546 -155659.8378 298.9530 61.3952 91.1361 562941.3158 -1.6707 -1.7998 PRESSURE: 418000 -157.913 4.10866 -131.474 4.10822 -56.2471 -52.8409 -131.475 -52.8405 -220.711 GPRESSURE: 418000 -167.579 -77.7218 -72.5239 69.2536 0.522457 -31.6489 -157.579 -37.6051 -177.058 PRESSAVG: 418000 -22.3066 18.3629 -37.8167 18.3629 15.8361 15.9357 -37.8167 15.9357 18.1245 GPRESSAVG: 418000 -22.4085 18.07 -38.5044 18.5795 16.1927 16.2437 -37.4675 15.8971 17.5564 TIMING: 418000 CPU: 1099.61, 0.00260165/step Wall: 1099.61, 0.00260165/step, 6.92472 hours remaining, 210.207031 MB of memory in use. ENERGY: 418000 652.2218 1827.6236 1874.9665 101.6973 -213185.7320 18042.8920 0.0000 0.0000 34493.0406 -156193.2903 298.6089 -190686.3308 -156099.7071 298.2186 -144.9570 -114.7049 562670.5436 3.8847 3.7802 PRESSURE: 419000 96.1093 -14.7579 -174.669 -14.7585 -225.988 -63.7349 -174.669 -63.736 3.0452 GPRESSURE: 419000 158.869 23.1886 -128.518 -0.121772 -174.693 -52.9852 -165.696 -58.9154 -26.1075 PRESSAVG: 419000 33.2431 5.96198 -2.23064 5.96197 -30.9453 -25.3648 -2.23062 -25.3648 14.9204 GPRESSAVG: 419000 33.2412 5.61852 -1.96935 5.69751 -30.9732 -25.2988 -2.69496 -25.4916 15.161 TIMING: 419000 CPU: 1102.21, 0.00260028/step Wall: 1102.21, 0.00260028/step, 6.92037 hours remaining, 210.207031 MB of memory in use. ENERGY: 419000 660.6618 1919.9455 1861.2338 99.8612 -212965.2184 18172.1552 0.0000 0.0000 34361.4637 -155889.8972 297.4698 -190251.3609 -155796.5245 298.0815 -42.2779 -13.9773 562671.7671 5.7394 5.8097 PRESSURE: 420000 -74.8649 -36.4127 -47.2046 -36.414 -182.243 0.66944 -47.2033 0.670716 -282.468 GPRESSURE: 420000 -64.1813 35.0659 7.315 -39.6158 -157.746 -51.9192 25.8306 27.6036 -219.134 PRESSAVG: 420000 6.65612 17.9539 -8.15098 17.9539 -23.6104 20.1288 -8.15103 20.1288 -2.10963 GPRESSAVG: 420000 6.78623 18.5142 -7.85971 18.0122 -23.7024 19.9872 -7.98506 20.6548 -2.11027 TIMING: 420000 CPU: 1104.8, 0.00258927/step Wall: 1104.8, 0.00258927/step, 6.89035 hours remaining, 210.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 641.1637 1890.0858 1850.9115 115.9204 -212997.3074 18128.5314 0.0000 0.0000 34531.9803 -155838.7142 298.9460 -190370.6945 -155743.9923 298.4874 -179.8586 -147.0202 562168.9095 -6.3546 -6.3421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1108.98 LDB: ============== END OF LOAD BALANCING =============== 1108.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1108.98 LDB: ============= START OF LOAD BALANCING ============== 1109.24 LDB: Largest compute 5787 load 0.017956 is 15.0% of average load 0.120074 LDB: Average compute 0.001366 is 1.1% of average load 0.120074 LDB: TIME 1109.25 LOAD: AVG 0.120074 MAX 0.172455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.922 MB LDB: TIME 1109.25 LOAD: AVG 0.120074 MAX 0.172455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.922 MB LDB: TIME 1109.25 LOAD: AVG 0.120074 MAX 0.172455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.922 MB LDB: ============== END OF LOAD BALANCING =============== 1109.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1109.25 PRESSURE: 421000 70.6035 132.38 19.2308 132.379 104.33 -106.514 19.2313 -106.513 81.0855 GPRESSURE: 421000 92.9585 175.946 80.486 -19.3803 165.832 -49.5639 36.7016 -96.6939 98.9209 PRESSAVG: 421000 14.83 -9.24713 -6.59157 -9.24708 3.59507 -11.311 -6.59159 -11.3111 -17.3966 GPRESSAVG: 421000 15.1242 -9.14205 -6.56116 -9.92839 3.50813 -11.1365 -6.12188 -11.8457 -17.5674 TIMING: 421000 CPU: 1107.45, 0.00264776/step Wall: 1107.45, 0.00264776/step, 7.04525 hours remaining, 208.664062 MB of memory in use. ENERGY: 421000 646.8881 1898.9723 1879.3843 102.7099 -213044.1243 18229.4149 0.0000 0.0000 34434.5567 -155852.1980 298.1026 -190286.7548 -155765.1636 298.7057 85.3398 119.2372 562102.2809 0.3428 0.3550 PRESSURE: 422000 76.4947 -60.9259 10.3551 -60.9261 -311.468 97.0127 10.3561 97.0135 98.2888 GPRESSURE: 422000 70.0818 -61.1698 65.5181 -106.587 -301.709 23.5927 -31.0737 89.0395 195.226 PRESSAVG: 422000 2.25635 -4.10918 24.291 -4.10916 -16.9609 17.0352 24.291 17.0352 -0.40303 GPRESSAVG: 422000 2.20722 -4.54744 24.5381 -3.67286 -17.0761 16.897 23.7958 17.4903 -0.205746 TIMING: 422000 CPU: 1110.05, 0.00259908/step Wall: 1110.05, 0.00259908/step, 6.91498 hours remaining, 208.734375 MB of memory in use. ENERGY: 422000 632.4447 1810.5054 1882.4714 107.2053 -213274.6647 18277.3729 0.0000 0.0000 34261.3201 -156303.3449 296.6029 -190564.6650 -156217.7377 298.2864 -45.5614 -12.1338 561686.7524 -5.0359 -5.0249 PRESSURE: 423000 -115.131 6.84271 69.4617 6.84351 73.8948 -82.3324 69.4613 -82.3334 90.2213 GPRESSURE: 423000 -69.0562 18.1518 116.74 26.4199 154.427 4.36472 -10.0836 -142.728 72.9496 PRESSAVG: 423000 -3.6409 21.1021 2.03984 21.1022 -29.3235 -0.0339661 2.03985 -0.0339906 32.5012 GPRESSAVG: 423000 -3.82169 21.1197 1.67912 21.1087 -29.0911 -0.208539 2.76503 0.148444 32.5271 TIMING: 423000 CPU: 1112.65, 0.00259967/step Wall: 1112.65, 0.00259967/step, 6.91584 hours remaining, 208.734375 MB of memory in use. ENERGY: 423000 627.3460 1812.2737 1856.0054 98.9938 -213155.0673 18303.6472 0.0000 0.0000 34304.1935 -156152.6076 296.9740 -190456.8012 -156047.7040 297.4533 16.3283 52.7736 562122.8300 -0.1544 -0.1286 PRESSURE: 424000 -115.679 -3.56501 63.5145 -3.56504 -155.557 -31.713 63.5147 -31.7129 -248.414 GPRESSURE: 424000 -100.462 76.3394 21.2984 16.5989 -140.562 -56.7648 26.9128 -20.7025 -174.817 PRESSAVG: 424000 -13.7562 -1.09119 19.1385 -1.09121 -13.6602 -5.69566 19.1385 -5.69564 7.8826 GPRESSAVG: 424000 -13.9953 -1.15885 19.151 -1.1673 -13.3661 -5.68856 18.626 -5.88682 7.83764 TIMING: 424000 CPU: 1115.24, 0.00259385/step Wall: 1115.24, 0.00259385/step, 6.89963 hours remaining, 208.734375 MB of memory in use. ENERGY: 424000 652.3257 1920.7048 1844.9839 100.3059 -213154.1785 18124.7411 0.0000 0.0000 34412.1901 -156098.9270 297.9090 -190511.1171 -156011.2353 298.0408 -173.2165 -138.6137 563017.0868 -6.5113 -6.5079 LDB: ============= START OF LOAD BALANCING ============== 1119.39 LDB: ============== END OF LOAD BALANCING =============== 1119.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1119.39 LDB: ============= START OF LOAD BALANCING ============== 1119.65 LDB: Largest compute 5787 load 0.017182 is 14.3% of average load 0.120046 LDB: Average compute 0.001359 is 1.1% of average load 0.120046 LDB: TIME 1119.65 LOAD: AVG 0.120046 MAX 0.174366 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.23 MB LDB: TIME 1119.65 LOAD: AVG 0.120046 MAX 0.174366 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.43 MB LDB: TIME 1119.65 LOAD: AVG 0.120046 MAX 0.174366 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.43 MB LDB: ============== END OF LOAD BALANCING =============== 1119.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1119.66 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 425000 99.2936 -95.9268 -153.107 -95.9274 249.96 -28.359 -153.108 -28.3595 62.5351 GPRESSURE: 425000 140.91 -109.701 -150.394 -46.2406 234.902 24.6277 -191.6 -79.0405 128.673 PRESSAVG: 425000 6.56987 2.91521 19.2177 2.91522 -13.2274 -6.04351 19.2176 -6.04349 14.5865 GPRESSAVG: 425000 6.78172 3.27959 19.568 2.92975 -13.4165 -5.90358 19.3199 -6.28253 14.7212 TIMING: 425000 CPU: 1117.87, 0.00262444/step Wall: 1117.87, 0.00262444/step, 6.98029 hours remaining, 209.437500 MB of memory in use. ENERGY: 425000 596.1082 1845.9667 1850.9496 125.1803 -213405.5196 18443.8889 0.0000 0.0000 34292.4956 -156250.9303 296.8728 -190543.4259 -156166.7021 297.6904 137.2629 168.1619 563022.9661 2.6430 2.6955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 PRESSURE: 426000 -204.458 -67.9679 -130.479 -67.9686 -91.6465 -58.2779 -130.478 -58.2765 -77.2491 GPRESSURE: 426000 -177.969 -112.28 -145.168 -45.7035 -51.1435 1.06181 -86.5243 -69.7235 -38.0302 PRESSAVG: 426000 16.4641 -27.1619 -4.8461 -27.1619 -23.7526 -12.541 -4.8461 -12.541 23.0372 GPRESSAVG: 426000 16.3229 -27.8116 -4.63316 -27.3771 -23.304 -12.2411 -5.18425 -12.82 22.7491 TIMING: 426000 CPU: 1120.46, 0.0025957/step Wall: 1120.46, 0.0025957/step, 6.90313 hours remaining, 209.437500 MB of memory in use. ENERGY: 426000 627.5541 1873.2423 1877.4165 106.0516 -213281.2742 18193.1965 0.0000 0.0000 34450.4107 -156153.4025 298.2399 -190603.8132 -156056.3267 298.4009 -124.4511 -89.0475 562070.1488 5.2495 5.2560 PRESSURE: 427000 -67.9735 -1.52324 -0.300183 -1.52409 -38.298 -21.3322 -0.300249 -21.3324 233.155 GPRESSURE: 427000 -77.4507 -114.055 -0.338853 101.285 23.3096 23.9633 -33.804 -82.5555 267.582 PRESSAVG: 427000 16.547 24.8047 7.9053 24.8047 -16.1095 5.96139 7.90534 5.96133 -0.0600256 GPRESSAVG: 427000 16.6469 24.9662 7.75851 25.091 -16.6662 5.61288 8.27093 6.14372 0.413013 TIMING: 427000 CPU: 1123.06, 0.00259794/step Wall: 1123.06, 0.00259794/step, 6.90835 hours remaining, 209.437500 MB of memory in use. ENERGY: 427000 645.1780 1894.1218 1889.4438 114.0748 -213486.7197 18264.7201 0.0000 0.0000 34512.3139 -156166.8672 298.7758 -190679.1812 -156075.0629 298.0133 42.2945 71.1468 559903.4644 0.1258 0.1312 PRESSURE: 428000 -15.8444 -150.465 -66.3809 -150.465 -89.1542 47.2797 -66.3809 47.2778 -265.112 GPRESSURE: 428000 12.425 -166.928 -5.77404 -145.927 -49.0998 63.4056 -8.44745 56.0075 -236.747 PRESSAVG: 428000 -30.0702 16.1306 19.8574 16.1306 1.02334 31.9198 19.8574 31.9198 32.95 GPRESSAVG: 428000 -30.0343 16.0269 20.0881 16.361 1.3392 32.0847 19.6133 31.8014 32.7807 TIMING: 428000 CPU: 1125.67, 0.0026036/step Wall: 1125.67, 0.0026036/step, 6.92268 hours remaining, 209.437500 MB of memory in use. ENERGY: 428000 659.8179 1889.9129 1859.6504 97.3169 -212621.8394 17773.2597 0.0000 0.0000 34735.0317 -155606.8499 300.7038 -190341.8816 -155513.1614 298.5112 -123.3703 -91.1407 561445.9683 1.3010 1.3619 LDB: ============= START OF LOAD BALANCING ============== 1129.81 LDB: ============== END OF LOAD BALANCING =============== 1129.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1129.81 LDB: ============= START OF LOAD BALANCING ============== 1130.07 LDB: Largest compute 5786 load 0.017635 is 14.7% of average load 0.120143 LDB: Average compute 0.001359 is 1.1% of average load 0.120143 LDB: TIME 1130.08 LOAD: AVG 0.120143 MAX 0.174362 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.613 MB LDB: TIME 1130.08 LOAD: AVG 0.120143 MAX 0.174362 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.613 MB LDB: TIME 1130.08 LOAD: AVG 0.120143 MAX 0.174362 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1130.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1130.08 PRESSURE: 429000 -255.69 -50.1872 274.56 -50.1876 3.93283 33.0924 274.561 33.094 37.4056 GPRESSURE: 429000 -187.802 3.07564 330.812 -51.0732 8.87225 75.4357 311.147 -115.62 62.4164 PRESSAVG: 429000 -11.5238 -29.4772 17.4764 -29.4772 -20.6861 0.6286 17.4764 0.628602 18.7209 GPRESSAVG: 429000 -11.2744 -29.0975 17.4911 -29.6739 -21.1331 0.875813 17.5697 0.11621 18.6304 TIMING: 429000 CPU: 1128.28, 0.00261035/step Wall: 1128.28, 0.00261035/step, 6.9399 hours remaining, 208.203125 MB of memory in use. ENERGY: 429000 655.5162 1890.6846 1862.5162 112.6883 -212549.9919 17999.9801 0.0000 0.0000 34740.9347 -155287.6717 300.7549 -190028.6065 -155189.3230 299.8654 -71.4506 -38.8378 562683.1244 -4.4963 -4.5924 PRESSURE: 430000 36.1331 -131.591 32.5765 -131.592 -142.394 121.64 32.5768 121.639 -49.57 GPRESSURE: 430000 111.459 -69.1997 28.5446 -110.668 -142.578 152.154 -49.0895 91.5999 -24.8713 PRESSAVG: 430000 17.3738 -10.7079 12.5568 -10.708 9.78269 26.9001 12.5568 26.9001 -1.09561 GPRESSAVG: 430000 16.9951 -11.1669 12.5054 -10.6963 10.1886 26.3579 12.1027 28.0139 -1.21461 TIMING: 430000 CPU: 1130.88, 0.0025991/step Wall: 1130.88, 0.0025991/step, 6.90927 hours remaining, 208.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430000 639.9491 1878.7811 1844.9872 102.3371 -212542.6705 18120.7065 0.0000 0.0000 34578.6831 -155377.2263 299.3503 -189955.9094 -155277.9242 300.2042 -51.9437 -18.6637 561968.1422 8.6869 8.6564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 431000 4.80489 81.5698 -103.607 81.5703 102.51 -1.52347 -103.607 -1.52285 -252.806 GPRESSURE: 431000 71.611 69.4193 -107.779 59.6537 78.7278 -32.5471 -24.9034 33.7226 -186.917 PRESSAVG: 431000 3.16604 4.35845 5.12523 4.35845 39.4016 -25.3707 5.12528 -25.3707 -39.4745 GPRESSAVG: 431000 3.36514 4.24382 5.40426 4.2481 39.4227 -25.237 5.2168 -25.3825 -39.5385 TIMING: 431000 CPU: 1133.53, 0.00265423/step Wall: 1133.53, 0.00265423/step, 7.0551 hours remaining, 208.402344 MB of memory in use. ENERGY: 431000 664.5375 1882.6193 1860.3099 104.4239 -213221.5660 18308.8889 0.0000 0.0000 34736.4356 -155664.3508 300.7160 -190400.7865 -155568.6843 300.1233 -48.4970 -12.1928 562575.5200 1.0310 1.0831 PRESSURE: 432000 -306.122 -100.931 -167.568 -100.93 -112.171 -110.428 -167.568 -110.43 -135.964 GPRESSURE: 432000 -283.988 -102.726 -128.352 -45.94 -75.4459 -108.763 -191.255 -154.43 -119.948 PRESSAVG: 432000 -27.5656 7.37287 -8.21285 7.37288 17.3908 -9.39753 -8.21285 -9.39754 -7.03574 GPRESSAVG: 432000 -27.5467 7.64109 -8.34774 7.15157 17.2366 -9.65053 -8.0103 -9.65796 -7.06636 TIMING: 432000 CPU: 1136.12, 0.00259114/step Wall: 1136.12, 0.00259114/step, 6.88667 hours remaining, 208.402344 MB of memory in use. ENERGY: 432000 640.9494 1879.4231 1883.6377 107.9037 -212964.7467 18107.4395 0.0000 0.0000 34719.7352 -155625.6579 300.5714 -190345.3931 -155537.5044 299.4992 -184.7527 -159.7938 562397.2106 -5.7368 -5.7922 LDB: ============= START OF LOAD BALANCING ============== 1140.26 LDB: ============== END OF LOAD BALANCING =============== 1140.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1140.26 LDB: ============= START OF LOAD BALANCING ============== 1140.52 LDB: Largest compute 5786 load 0.018346 is 15.3% of average load 0.120176 LDB: Average compute 0.001362 is 1.1% of average load 0.120176 LDB: TIME 1140.53 LOAD: AVG 0.120176 MAX 0.172839 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.203 MB LDB: TIME 1140.53 LOAD: AVG 0.120176 MAX 0.172839 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 1140.53 LOAD: AVG 0.120176 MAX 0.172839 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: ============== END OF LOAD BALANCING =============== 1140.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1140.53 PRESSURE: 433000 56.1606 -104.349 107.859 -104.349 -175.112 -83.6621 107.858 -83.6607 -131.756 GPRESSURE: 433000 62.1999 -26.5816 178.368 -136.234 -131.065 -36.8082 61.7235 -63.6993 -82.7214 PRESSAVG: 433000 2.45957 -16.5536 -15.4427 -16.5536 -7.14993 2.84068 -15.4427 2.84065 21.5126 GPRESSAVG: 433000 2.61986 -16.5528 -15.8519 -16.1675 -6.83927 2.949 -15.4964 2.71258 21.3838 TIMING: 433000 CPU: 1138.73, 0.00260599/step Wall: 1138.73, 0.00260599/step, 6.92542 hours remaining, 206.980469 MB of memory in use. ENERGY: 433000 608.6542 1832.7640 1870.8771 110.4932 -213082.1838 18103.2135 0.0000 0.0000 34505.2218 -156050.9600 298.7144 -190556.1818 -155954.4109 299.1096 -83.5692 -50.5287 561728.2671 5.6074 5.7215 PRESSURE: 434000 -42.261 -46.1776 -32.5139 -46.1773 -134.68 -165.5 -32.5134 -165.501 -49.5176 GPRESSURE: 434000 -27.341 29.1772 15.128 -83.192 -83.4113 -162.553 -68.0122 -97.8517 -20.1779 PRESSAVG: 434000 69.7684 -16.1005 -11.1007 -16.1005 -17.6898 -11.0196 -11.1007 -11.0196 -33.1439 GPRESSAVG: 434000 69.8553 -15.8229 -11.3687 -16.313 -17.9695 -10.7383 -10.8578 -11.0495 -33.0306 TIMING: 434000 CPU: 1141.32, 0.00259616/step Wall: 1141.32, 0.00259616/step, 6.89859 hours remaining, 207.183594 MB of memory in use. ENERGY: 434000 642.5192 1841.0359 1879.1344 105.1141 -212590.8544 17942.3868 0.0000 0.0000 34609.8869 -155570.7771 299.6205 -190180.6640 -155477.7673 298.5854 -75.4862 -43.6434 562381.3269 6.3116 6.2851 PRESSURE: 435000 -169.356 72.7523 -138.069 72.7518 6.14522 -54.7746 -138.069 -54.7749 86.7107 GPRESSURE: 435000 -101.861 24.8372 -151.327 126.131 34.3954 -62.2892 -61.5472 -111.942 88.3577 PRESSAVG: 435000 21.3185 8.74394 -3.87476 8.74396 -26.9063 -21.6352 -3.87475 -21.6353 12.429 GPRESSAVG: 435000 21.329 8.31867 -3.63693 8.7535 -27.2694 -21.4234 -4.04773 -21.5957 12.5456 TIMING: 435000 CPU: 1143.92, 0.00259586/step Wall: 1143.92, 0.00259586/step, 6.89707 hours remaining, 207.183594 MB of memory in use. ENERGY: 435000 658.0213 1866.8136 1861.1366 116.9422 -212741.3988 18157.1909 0.0000 0.0000 34450.6549 -155630.6393 298.2420 -190081.2942 -155537.2345 299.9746 -25.5001 6.9640 561865.8509 2.2804 2.2018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 435000 WRITING COORDINATES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 436000 -104.082 -153.943 -127.954 -153.944 181.668 -169.547 -127.954 -169.548 86.8765 GPRESSURE: 436000 -109.187 -226.406 -90.9137 -48.948 184.967 -124.452 -153.275 -212.434 168.205 PRESSAVG: 436000 9.73066 24.9014 -23.8862 24.9014 4.07424 -2.5993 -23.8862 -2.59927 -12.0144 GPRESSAVG: 436000 9.53856 25.2474 -23.8781 24.7387 4.33599 -3.03141 -23.751 -2.4438 -12.3334 TIMING: 436000 CPU: 1146.71, 0.00279534/step Wall: 1146.71, 0.00279534/step, 7.4263 hours remaining, 207.183594 MB of memory in use. ENERGY: 436000 640.8187 1846.0293 1882.2924 106.1256 -213098.0220 18386.6843 0.0000 0.0000 34642.1961 -155593.8757 299.9002 -190236.0718 -155498.7037 299.1720 54.8208 81.3283 562525.5172 0.5968 0.5137 LDB: ============= START OF LOAD BALANCING ============== 1150.86 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1150.86 LDB: =============== DONE WITH MIGRATION ================ 1150.86 LDB: ============= START OF LOAD BALANCING ============== 1151.12 LDB: Largest compute 5786 load 0.018906 is 15.7% of average load 0.120074 LDB: Average compute 0.001367 is 1.1% of average load 0.120074 LDB: TIME 1151.12 LOAD: AVG 0.120074 MAX 0.174246 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.207 MB LDB: TIME 1151.12 LOAD: AVG 0.120074 MAX 0.174246 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.207 MB LDB: TIME 1151.12 LOAD: AVG 0.120074 MAX 0.174246 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1151.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1151.13 PRESSURE: 437000 -252.183 -9.40876 72.7548 -9.40896 -108.026 -98.891 72.7538 -98.8919 50.127 GPRESSURE: 437000 -172.804 63.259 24.9549 85.7922 -60.6763 -141.082 136.362 -155.378 21.9936 PRESSAVG: 437000 21.8184 31.2481 8.97281 31.2481 -11.1031 -31.6162 8.97281 -31.6163 -14.5505 GPRESSAVG: 437000 21.9892 31.3533 8.94992 31.9581 -11.2343 -31.3866 9.10333 -31.8781 -14.4586 TIMING: 437000 CPU: 1149.33, 0.00261427/step Wall: 1149.33, 0.00261427/step, 6.94453 hours remaining, 207.382812 MB of memory in use. ENERGY: 437000 634.2023 1860.0895 1872.1946 96.3636 -212796.5725 18052.8673 0.0000 0.0000 34666.5741 -155614.2810 300.1112 -190280.8551 -155519.5856 299.3145 -103.3606 -70.4957 562975.0744 -1.2784 -1.2346 PRESSURE: 438000 -121.377 128.168 63.2287 128.168 103.198 -0.899017 63.2281 -0.898773 -39.2917 GPRESSURE: 438000 -43.2014 99.0457 111.25 102.631 112.352 -10.8778 95.3049 16.2548 -22.205 PRESSAVG: 438000 10.2255 -0.468927 18.5714 -0.468918 -17.439 -15.9719 18.5714 -15.9719 12.3269 GPRESSAVG: 438000 10.329 -0.819419 18.4817 -0.403376 -17.5374 -16.2197 18.1289 -15.695 12.1573 TIMING: 438000 CPU: 1151.93, 0.00260237/step Wall: 1151.93, 0.00260237/step, 6.91219 hours remaining, 207.382812 MB of memory in use. ENERGY: 438000 626.0120 1842.6177 1873.4301 111.1311 -212589.5513 18147.5122 0.0000 0.0000 34607.7605 -155381.0878 299.6020 -189988.8482 -155287.4643 299.7315 -19.1567 15.6486 562962.2311 1.7045 1.6496 PRESSURE: 439000 95.949 -10.9353 -63.7224 -10.935 261.627 55.1519 -63.7211 55.1515 132.781 GPRESSURE: 439000 141.393 -76.4793 -93.9814 64.8065 239.305 58.7768 -18.9654 -4.59326 197.48 PRESSAVG: 439000 15.1888 -12.1288 -7.47253 -12.1288 -6.4156 7.034 -7.47253 7.03396 -18.909 GPRESSAVG: 439000 14.6884 -12.3306 -7.29906 -12.5174 -6.15973 7.13541 -7.27562 6.59138 -18.7439 TIMING: 439000 CPU: 1154.53, 0.00260125/step Wall: 1154.53, 0.00260125/step, 6.90848 hours remaining, 207.382812 MB of memory in use. ENERGY: 439000 630.9924 1856.1494 1848.0247 92.5516 -213004.5071 18356.1405 0.0000 0.0000 34871.3573 -155349.2913 301.8840 -190220.6485 -155252.3667 299.6702 163.4520 192.7262 561741.4911 -3.3786 -3.4051 PRESSURE: 440000 -295.584 140.216 63.3651 140.217 -223.949 -39.2045 63.3643 -39.2055 -360.94 GPRESSURE: 440000 -272.96 153.566 101.12 133.347 -190.019 22.2002 100.324 -121.639 -319.219 PRESSAVG: 440000 -16.1728 39.711 -3.04505 39.711 27.3457 1.28963 -3.04507 1.28964 -15.003 GPRESSAVG: 440000 -16.0485 40.5614 -2.86008 39.6196 27.114 1.19263 -2.92143 1.29219 -15.1971 TIMING: 440000 CPU: 1157.13, 0.0025951/step Wall: 1157.13, 0.0025951/step, 6.89143 hours remaining, 207.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440000 641.7094 1880.6803 1871.8675 118.1178 -212393.8458 17734.5435 0.0000 0.0000 34736.2361 -155410.6912 300.7143 -190146.9273 -155322.1052 300.4354 -293.4910 -260.7328 562748.7839 -1.2767 -1.3772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1161.29 LDB: ============== END OF LOAD BALANCING =============== 1161.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1161.29 LDB: ============= START OF LOAD BALANCING ============== 1161.55 LDB: Largest compute 5787 load 0.018659 is 15.5% of average load 0.120112 LDB: Average compute 0.001367 is 1.1% of average load 0.120112 LDB: TIME 1161.55 LOAD: AVG 0.120112 MAX 0.172667 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.188 MB LDB: TIME 1161.55 LOAD: AVG 0.120112 MAX 0.172667 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: TIME 1161.55 LOAD: AVG 0.120112 MAX 0.172667 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1161.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1161.56 PRESSURE: 441000 -281.456 23.6629 -146.888 23.6635 -85.488 -62.4483 -146.888 -62.4481 -166.955 GPRESSURE: 441000 -258.688 -57.801 -245.379 75.3392 -48.2956 -56.9655 -53.2929 -109.94 -118.056 PRESSAVG: 441000 -9.17531 -3.40981 -14.4312 -3.40981 30.2746 20.4321 -14.4312 20.432 5.3867 GPRESSAVG: 441000 -9.24254 -4.09761 -14.8306 -3.06839 30.4354 20.435 -14.2187 21.1561 5.43129 TIMING: 441000 CPU: 1159.75, 0.00262716/step Wall: 1159.75, 0.00262716/step, 6.97583 hours remaining, 207.894531 MB of memory in use. ENERGY: 441000 666.2561 1855.6728 1871.2906 117.1995 -212792.7935 17917.2503 0.0000 0.0000 34767.7018 -155597.4224 300.9867 -190365.1242 -155501.3761 299.8956 -177.9663 -141.6797 562860.8106 8.8287 8.8747 PRESSURE: 442000 157.725 -107.266 105.634 -107.266 34.059 109.492 105.635 109.491 -23.8547 GPRESSURE: 442000 213.931 -149.283 42.0944 -49.004 31.3172 88.4742 168.715 109.612 18.041 PRESSAVG: 442000 6.12927 11.2634 10.9261 11.2634 -9.2813 -19.9339 10.9261 -19.9339 20.8917 GPRESSAVG: 442000 6.2133 10.9826 11.0022 11.0062 -9.22639 -19.8358 10.6018 -20.0002 20.9096 TIMING: 442000 CPU: 1162.35, 0.00259579/step Wall: 1162.35, 0.00259579/step, 6.89183 hours remaining, 207.894531 MB of memory in use. ENERGY: 442000 619.1810 1864.3855 1893.0331 94.1689 -212733.4029 18325.6245 0.0000 0.0000 34555.3017 -155381.7082 299.1479 -189937.0099 -155289.5072 299.6507 55.9765 87.7631 563879.9149 5.9132 5.9655 PRESSURE: 443000 -15.454 105.159 144.647 105.159 -57.9839 131.243 144.646 131.244 -162.505 GPRESSURE: 443000 -10.5557 56.0606 143.396 79.2649 -18.4469 204.933 108.147 100.363 -112.88 PRESSAVG: 443000 -7.82122 -0.809098 -16.3601 -0.809136 16.4089 -12.461 -16.3601 -12.461 -16.9807 GPRESSAVG: 443000 -7.85902 -0.779453 -16.5533 -0.350369 16.4808 -12.3465 -16.0745 -12.7886 -16.84 TIMING: 443000 CPU: 1164.94, 0.00259151/step Wall: 1164.94, 0.00259151/step, 6.87974 hours remaining, 207.894531 MB of memory in use. ENERGY: 443000 651.5516 1868.6496 1885.1354 96.0981 -212637.8547 18108.7639 0.0000 0.0000 34719.3642 -155308.2918 300.5682 -190027.6560 -155211.6222 299.5349 -78.6475 -47.2942 563720.9238 -2.7977 -2.7394 PRESSURE: 444000 95.9096 116.034 69.5142 116.034 -143.519 9.00155 69.5145 9.0016 -41.3457 GPRESSURE: 444000 93.0006 67.9415 44.1053 108.475 -35.1793 39.0977 142.232 38.6691 -39.4735 PRESSAVG: 444000 -8.55387 15.0507 19.3251 15.0507 -14.013 -3.60587 19.3251 -3.60585 15.6989 GPRESSAVG: 444000 -8.70532 15.6902 19.1004 14.6108 -13.9242 -3.56785 19.2596 -3.23644 15.7371 TIMING: 444000 CPU: 1167.53, 0.00259102/step Wall: 1167.53, 0.00259102/step, 6.87771 hours remaining, 207.894531 MB of memory in use. ENERGY: 444000 626.5062 1922.9808 1847.3340 97.6824 -212817.6415 18173.1117 0.0000 0.0000 34739.0086 -155411.0176 300.7383 -190150.0263 -155311.9972 300.1235 -29.6519 6.1159 562743.9269 -2.2893 -2.2975 LDB: ============= START OF LOAD BALANCING ============== 1171.67 LDB: ============== END OF LOAD BALANCING =============== 1171.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1171.67 LDB: ============= START OF LOAD BALANCING ============== 1171.94 LDB: Largest compute 5785 load 0.018018 is 15.0% of average load 0.120136 LDB: Average compute 0.001358 is 1.1% of average load 0.120136 LDB: TIME 1171.94 LOAD: AVG 0.120136 MAX 0.171779 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.492 MB LDB: TIME 1171.94 LOAD: AVG 0.120136 MAX 0.171779 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: TIME 1171.94 LOAD: AVG 0.120136 MAX 0.171779 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: ============== END OF LOAD BALANCING =============== 1171.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1171.95 PRESSURE: 445000 26.7388 -94.7978 89.8754 -94.7972 -49.9228 -52.3357 89.876 -52.3359 -78.9476 GPRESSURE: 445000 50.6755 35.4818 2.75063 -140.206 -24.3863 -33.1776 123.541 -134.984 -25.9029 PRESSAVG: 445000 -24.115 12.78 -41.2951 12.78 18.1366 -31.2797 -41.2951 -31.2797 2.6472 GPRESSAVG: 445000 -24.0973 12.4343 -41.3917 12.9228 18.2897 -31.1739 -41.2854 -31.2915 2.57223 TIMING: 445000 CPU: 1170.14, 0.00260349/step Wall: 1170.14, 0.00260349/step, 6.91009 hours remaining, 209.167969 MB of memory in use. ENERGY: 445000 624.8894 1864.1850 1851.2944 109.2074 -212951.7418 18405.5280 0.0000 0.0000 34661.6541 -155434.9837 300.0686 -190096.6377 -155335.8556 300.4029 -34.0438 0.1288 562887.6902 -1.1104 -1.0785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 446000 -135.001 -41.1574 200.1 -41.158 -303.69 34.4912 200.1 34.4913 -149.796 GPRESSURE: 446000 -74.3133 -117.509 282.794 -2.37535 -272.934 -30.1068 209.714 4.90974 -149.304 PRESSAVG: 446000 -10.4137 -10.1409 18.3132 -10.1409 14.6606 10.0939 18.3133 10.0939 -6.05427 GPRESSAVG: 446000 -10.4061 -9.99572 18.8539 -10.2005 14.5181 10.5763 18.2644 9.80948 -6.12307 TIMING: 446000 CPU: 1172.79, 0.0026556/step Wall: 1172.79, 0.0026556/step, 7.04766 hours remaining, 209.367188 MB of memory in use. ENERGY: 446000 677.3239 1830.7060 1861.8130 98.3856 -212699.0805 18016.0106 0.0000 0.0000 34625.8190 -155589.0223 299.7584 -190214.8412 -155501.4757 300.2401 -196.1626 -165.5171 564680.2185 -0.6025 -0.6704 PRESSURE: 447000 -71.6832 -171.628 -7.9618 -171.628 65.5901 119.505 -7.96196 119.504 -140.712 GPRESSURE: 447000 -48.0314 -191.218 -75.4348 -93.2428 99.1476 145.434 -60.7807 92.4807 -102.425 PRESSAVG: 447000 20.211 12.8276 2.8699 12.8276 7.46129 -6.25496 2.86987 -6.2549 -8.10717 GPRESSAVG: 447000 20.1544 12.7898 2.62143 12.8925 7.51695 -6.28011 3.08714 -6.11682 -7.95701 TIMING: 447000 CPU: 1175.39, 0.00259382/step Wall: 1175.39, 0.00259382/step, 6.88299 hours remaining, 209.367188 MB of memory in use. ENERGY: 447000 663.1856 1859.3841 1858.4582 101.7654 -213080.3525 18197.2455 0.0000 0.0000 34788.2691 -155612.0447 301.1647 -190400.3137 -155515.2297 299.8454 -48.9350 -17.1028 562022.5198 6.5217 6.5715 PRESSURE: 448000 -246.515 53.2457 -6.18242 53.2457 -300.101 47.6666 -6.18232 47.6655 -101.814 GPRESSURE: 448000 -198.746 26.7719 -24.1328 66.0889 -235.093 57.2904 -53.8141 81.2568 -106.165 PRESSAVG: 448000 16.4387 -2.66006 -12.9614 -2.66006 -5.59499 1.97987 -12.9614 1.97982 -11.2018 GPRESSAVG: 448000 16.4448 -2.60295 -12.7622 -3.09794 -5.63347 1.93308 -13.2337 1.8643 -11.2825 TIMING: 448000 CPU: 1177.98, 0.00259129/step Wall: 1177.98, 0.00259129/step, 6.87557 hours remaining, 209.367188 MB of memory in use. ENERGY: 448000 654.5729 1857.4448 1869.5201 101.6617 -212704.0808 17911.1226 0.0000 0.0000 34374.3798 -155935.3790 297.5816 -190309.7588 -155839.5375 299.3034 -216.1433 -180.0014 561981.2847 -0.1194 -0.1571 LDB: ============= START OF LOAD BALANCING ============== 1182.12 LDB: ============== END OF LOAD BALANCING =============== 1182.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1182.12 LDB: ============= START OF LOAD BALANCING ============== 1182.38 LDB: Largest compute 5785 load 0.018796 is 15.6% of average load 0.120135 LDB: Average compute 0.001361 is 1.1% of average load 0.120135 LDB: TIME 1182.38 LOAD: AVG 0.120135 MAX 0.171175 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.438 MB LDB: TIME 1182.39 LOAD: AVG 0.120135 MAX 0.171175 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.438 MB LDB: TIME 1182.39 LOAD: AVG 0.120135 MAX 0.171175 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1182.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1182.39 PRESSURE: 449000 -40.5735 51.7086 50.1864 51.7076 -86.6884 -25.8615 50.1878 -25.861 -78.8216 GPRESSURE: 449000 39.4785 53.9544 11.5241 56.5772 -113.812 27.6732 71.6937 -27.5473 -27.8125 PRESSAVG: 449000 -1.76907 -46.1853 -22.9867 -46.1853 -9.94027 0.10919 -22.9867 0.109173 13.8675 GPRESSAVG: 449000 -1.73579 -46.4052 -23.4959 -46.0244 -9.97441 0.177178 -22.5403 0.509009 13.8621 TIMING: 449000 CPU: 1180.59, 0.00260942/step Wall: 1180.59, 0.00260942/step, 6.92295 hours remaining, 209.175781 MB of memory in use. ENERGY: 449000 649.4612 1925.9090 1903.9748 106.8906 -212837.0261 18274.1279 0.0000 0.0000 34496.9476 -155479.7150 298.6427 -189976.6626 -155386.9842 299.1566 -68.6945 -34.0485 563679.1838 0.7194 0.7173 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES PRESSURE: 450000 13.7925 42.5093 111.418 42.5088 139 -2.93999 111.419 -2.93966 -68.0166 GPRESSURE: 450000 65.9031 152.476 57.0429 -12.658 193.032 -13.9586 157.26 -44.1008 -81.6803 PRESSAVG: 450000 -40.1943 5.33011 -23.0078 5.33007 7.15834 0.643227 -23.0078 0.643211 53.7644 GPRESSAVG: 450000 -40.1391 5.70702 -22.6003 5.32287 7.11126 0.590091 -23.2789 0.0240855 53.3982 TIMING: 450000 CPU: 1183.21, 0.00261959/step Wall: 1183.21, 0.00261959/step, 6.94919 hours remaining, 209.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450000 622.0843 1854.1669 1888.7831 90.6973 -212770.1571 18156.6032 0.0000 0.0000 34590.3374 -155567.4848 299.4512 -190157.8223 -155467.3618 300.1452 28.2585 59.0850 562205.5686 6.9095 6.7901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 451000 -72.8158 -20.4032 28.4526 -20.4046 109.35 -68.5454 28.4526 -68.5464 -86.9103 GPRESSURE: 451000 -14.8962 72.7306 86.3816 -55.4919 170.836 -166.572 -41.388 -24.5764 -113.111 PRESSAVG: 451000 0.148872 6.68927 10.8004 6.68931 6.02402 1.43078 10.8004 1.43082 8.36006 GPRESSAVG: 451000 -0.0896028 6.42306 10.8397 6.84779 5.90304 0.844779 10.8191 2.00421 8.45164 TIMING: 451000 CPU: 1185.86, 0.00265479/step Wall: 1185.86, 0.00265479/step, 7.04182 hours remaining, 209.503906 MB of memory in use. ENERGY: 451000 593.2509 1906.2535 1891.2281 98.2972 -212337.7514 17919.4954 0.0000 0.0000 34193.7859 -155735.4404 296.0182 -189929.2263 -155648.6779 299.2490 -16.7920 14.2761 562841.7754 4.8443 4.7550 PRESSURE: 452000 -0.263671 69.7307 -43.4343 69.7308 -10.4468 22.899 -43.4354 22.8973 188.427 GPRESSURE: 452000 49.7109 142.626 62.3636 44.7081 17.5308 31.152 -59.234 -17.3334 212.105 PRESSAVG: 452000 0.138643 -60.8533 -21.6445 -60.8534 14.8714 19.1329 -21.6445 19.1329 0.165266 GPRESSAVG: 452000 0.211129 -60.4415 -21.9238 -61.2946 14.9581 19.3569 -21.3258 18.7561 0.0508979 TIMING: 452000 CPU: 1188.46, 0.00259905/step Wall: 1188.46, 0.00259905/step, 6.89327 hours remaining, 209.503906 MB of memory in use. ENERGY: 452000 680.5180 1891.1114 1859.5520 96.9096 -213118.8494 18313.2204 0.0000 0.0000 34446.6987 -155830.8394 298.2077 -190277.5381 -155733.7041 298.7857 59.2389 93.1154 562248.6877 5.0584 5.0734 LDB: ============= START OF LOAD BALANCING ============== 1192.6 LDB: ============== END OF LOAD BALANCING =============== 1192.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1192.6 LDB: ============= START OF LOAD BALANCING ============== 1192.87 LDB: Largest compute 5787 load 0.018917 is 15.8% of average load 0.120037 LDB: Average compute 0.001359 is 1.1% of average load 0.120037 LDB: TIME 1192.87 LOAD: AVG 0.120037 MAX 0.17216 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 1192.87 LOAD: AVG 0.120037 MAX 0.17216 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 1192.87 LOAD: AVG 0.120037 MAX 0.17216 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: ============== END OF LOAD BALANCING =============== 1192.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1192.88 PRESSURE: 453000 -180.362 146.897 95.853 146.898 -27.0768 -12.2604 95.8525 -12.2598 235.362 GPRESSURE: 453000 -145.887 151.758 148.622 155.73 5.89984 49.2915 67.117 3.4658 271.157 PRESSAVG: 453000 10.6768 -20.6732 -6.60958 -20.6731 -12.8675 1.01771 -6.60962 1.01765 12.5641 GPRESSAVG: 453000 10.3516 -21.2825 -6.89602 -20.5189 -12.9032 1.04098 -6.83053 1.2252 12.6769 TIMING: 453000 CPU: 1191.08, 0.00261702/step Wall: 1191.08, 0.00261702/step, 6.94018 hours remaining, 207.699219 MB of memory in use. ENERGY: 453000 624.3959 1912.7934 1863.7952 97.9199 -213634.4144 18490.9816 0.0000 0.0000 34569.8143 -156074.7141 299.2735 -190644.5284 -155985.5027 298.5344 9.3078 43.7235 562260.6917 3.4578 3.3751 PRESSURE: 454000 -42.3518 19.2709 -31.9426 19.271 39.6134 -112.055 -31.9422 -112.054 -18.3836 GPRESSURE: 454000 14.4514 -59.5593 -75.1292 78.6785 83.2289 -104.888 -6.68243 2.11113 -3.97076 PRESSAVG: 454000 3.66041 -9.53397 12.6217 -9.53397 0.640365 -9.1494 12.6217 -9.14938 12.3886 GPRESSAVG: 454000 3.74634 -9.03997 12.6593 -9.59998 0.667811 -9.1217 12.6424 -9.15753 12.4892 TIMING: 454000 CPU: 1193.67, 0.00259078/step Wall: 1193.67, 0.00259077/step, 6.86987 hours remaining, 207.902344 MB of memory in use. ENERGY: 454000 667.0455 1839.3617 1873.1209 108.0948 -212864.8963 18185.7124 0.0000 0.0000 34407.0362 -155784.5248 297.8644 -190191.5610 -155688.6622 298.5141 -7.0407 31.2365 562695.4766 5.5631 5.6345 PRESSURE: 455000 148.833 53.9577 -10.5888 53.9575 121.169 -222.162 -10.5908 -222.162 -90.5809 GPRESSURE: 455000 120.832 74.5866 -50.8994 50.5848 197.18 -245.961 -4.35047 -202.124 -53.32 PRESSAVG: 455000 -3.27558 23.6334 -10.8796 23.6334 1.26584 13.0629 -10.8796 13.0629 4.98094 GPRESSAVG: 455000 -3.45975 23.3612 -10.3601 23.444 1.66517 13.0313 -10.9286 13.0795 4.7499 TIMING: 455000 CPU: 1196.26, 0.00258901/step Wall: 1196.26, 0.00258901/step, 6.86448 hours remaining, 207.902344 MB of memory in use. ENERGY: 455000 630.3980 1939.0695 1879.4834 101.0999 -213193.2924 18233.8719 0.0000 0.0000 34469.1168 -155940.2530 298.4018 -190409.3698 -155843.9096 298.2524 59.8073 88.2310 560558.8915 0.9904 0.9851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 455000 WRITING COORDINATES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 456000 187.758 -48.272 -12.6254 -48.2713 100.137 -33.401 -12.625 -33.4013 -101.767 GPRESSURE: 456000 240.55 0.110128 -50.5568 -130.051 135.014 -44.8421 43.379 -60.9922 -76.0069 PRESSAVG: 456000 -5.05679 -14.8042 -4.72464 -14.8042 36.0538 10.6666 -4.72467 10.6666 -16.6719 GPRESSAVG: 456000 -5.11526 -15.157 -4.78379 -14.5651 35.7032 10.5313 -4.90912 11.2101 -16.4625 TIMING: 456000 CPU: 1199.57, 0.00331596/step Wall: 1199.57, 0.00331596/step, 8.79098 hours remaining, 207.902344 MB of memory in use. ENERGY: 456000 651.3836 1863.2460 1880.6046 118.1684 -213606.0734 18463.7013 0.0000 0.0000 34725.3899 -155903.5796 300.6204 -190628.9695 -155809.5057 297.8830 62.0424 99.8523 562002.9040 4.7750 4.7085 LDB: ============= START OF LOAD BALANCING ============== 1203.72 LDB: ============== END OF LOAD BALANCING =============== 1203.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1203.72 LDB: ============= START OF LOAD BALANCING ============== 1203.98 LDB: Largest compute 5785 load 0.018800 is 15.7% of average load 0.120104 LDB: Average compute 0.001364 is 1.1% of average load 0.120104 LDB: TIME 1203.98 LOAD: AVG 0.120104 MAX 0.17348 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.637 MB LDB: TIME 1203.98 LOAD: AVG 0.120104 MAX 0.17348 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: TIME 1203.98 LOAD: AVG 0.120104 MAX 0.17348 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: ============== END OF LOAD BALANCING =============== 1203.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1203.99 PRESSURE: 457000 -40.9259 -25.5583 43.7584 -25.5591 -438.934 10.0218 43.7586 10.0215 -213.857 GPRESSURE: 457000 -36.6293 -27.3552 -4.34528 3.78178 -343.753 -32.2237 12.6064 36.3843 -213.184 PRESSAVG: 457000 18.7005 -23.7752 3.37289 -23.7752 -9.82528 -29.8814 3.37287 -29.8814 -3.04079 GPRESSAVG: 457000 18.9278 -23.6869 3.51395 -24.1614 -10.1155 -29.9499 3.4598 -30.0713 -3.10112 TIMING: 457000 CPU: 1202.19, 0.00261345/step Wall: 1202.19, 0.00261345/step, 6.92782 hours remaining, 207.636719 MB of memory in use. ENERGY: 457000 646.0270 1870.4920 1870.5635 124.7227 -212702.7141 17908.9812 0.0000 0.0000 34485.8381 -155796.0896 298.5465 -190281.9277 -155700.7636 298.4908 -231.2389 -197.8555 562834.1838 1.9448 1.9037 PRESSURE: 458000 25.0368 95.6893 21.3857 95.6905 164.006 177.773 21.3864 177.773 8.76873 GPRESSURE: 458000 61.4659 137.868 10.016 121.57 199.641 271.466 8.00835 64.4358 48.1829 PRESSAVG: 458000 -33.9289 26.9505 -16.8516 26.9505 16.826 -16.4907 -16.8515 -16.4907 12.8543 GPRESSAVG: 458000 -34.0275 26.9817 -17.1329 27.502 16.9016 -16.1387 -16.7303 -16.797 12.7682 TIMING: 458000 CPU: 1204.79, 0.0026006/step Wall: 1204.79, 0.0026006/step, 6.89304 hours remaining, 207.835938 MB of memory in use. ENERGY: 458000 667.0149 1892.3036 1874.3851 104.8629 -213440.9644 18670.6012 0.0000 0.0000 34373.2414 -155858.5553 297.5718 -190231.7967 -155765.8597 298.6219 65.9371 103.0966 562498.5407 -1.4162 -1.4526 PRESSURE: 459000 208.407 28.3248 69.7059 28.3242 128.333 -51.8023 69.7068 -51.8026 107.4 GPRESSURE: 459000 287.649 -6.81606 200.985 76.3874 123.938 -63.1209 -52.7647 -67.5872 139.952 PRESSAVG: 459000 21.2258 -18.494 5.12278 -18.494 -21.0476 -22.9112 5.12279 -22.9112 11.9469 GPRESSAVG: 459000 21.3308 -18.1556 5.08546 -18.4288 -21.3321 -23.0908 5.03568 -22.5594 12.2474 TIMING: 459000 CPU: 1207.38, 0.00259621/step Wall: 1207.38, 0.00259621/step, 6.88067 hours remaining, 207.835938 MB of memory in use. ENERGY: 459000 632.0658 1841.3151 1893.3187 99.1653 -213028.1519 18237.0971 0.0000 0.0000 34769.3047 -155555.8853 301.0005 -190325.1900 -155460.7201 298.9646 148.0465 183.8463 561888.8886 4.0417 4.0820 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 460000 -0.417952 -19.3014 -47.548 -19.3013 -0.145587 21.7074 -47.5475 21.706 -276.053 GPRESSURE: 460000 54.7131 -60.9873 -37.2732 45.9923 55.668 -32.7979 0.896811 4.95038 -278.195 PRESSAVG: 460000 23.663 17.6726 0.257229 17.6726 6.04043 -23.2675 0.257265 -23.2675 -11.1644 GPRESSAVG: 460000 23.5283 17.4519 -0.00516206 17.4185 6.27471 -23.3481 0.00517106 -23.3916 -11.1642 TIMING: 460000 CPU: 1210.03, 0.00265177/step Wall: 1210.03, 0.00265177/step, 7.02718 hours remaining, 207.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460000 625.5669 1828.9033 1881.1375 101.5329 -212589.3615 18018.7073 0.0000 0.0000 34537.7194 -155595.7943 298.9957 -190133.5136 -155500.5022 299.5713 -92.2056 -55.9379 561715.5866 6.1797 6.2129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 LDB: ============= START OF LOAD BALANCING ============== 1214.18 LDB: ============== END OF LOAD BALANCING =============== 1214.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1214.18 LDB: ============= START OF LOAD BALANCING ============== 1214.44 LDB: Largest compute 5785 load 0.018731 is 15.6% of average load 0.120073 LDB: Average compute 0.001362 is 1.1% of average load 0.120073 LDB: TIME 1214.44 LOAD: AVG 0.120073 MAX 0.174259 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.148 MB LDB: TIME 1214.45 LOAD: AVG 0.120073 MAX 0.174259 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 1214.45 LOAD: AVG 0.120073 MAX 0.174259 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: ============== END OF LOAD BALANCING =============== 1214.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1214.45 PRESSURE: 461000 304.593 -14.9436 -56.5718 -14.9438 148.318 -57.3515 -56.5724 -57.3506 201.595 GPRESSURE: 461000 305.436 43.321 -50.0795 -113.763 208.232 -20.1013 -42.583 -9.77123 237.734 PRESSAVG: 461000 3.1949 22.8702 15.0593 22.8702 -8.6135 -46.3003 15.0593 -46.3003 12.1982 GPRESSAVG: 461000 3.26912 22.7971 15.0004 22.7487 -8.60295 -46.4733 15.4188 -46.4568 12.0927 TIMING: 461000 CPU: 1212.65, 0.00261124/step Wall: 1212.65, 0.00261124/step, 6.91907 hours remaining, 208.148438 MB of memory in use. ENERGY: 461000 618.2070 1807.6227 1899.6888 105.6749 -213506.1931 18582.4565 0.0000 0.0000 34673.9990 -155818.5442 300.1755 -190492.5432 -155731.6863 298.9411 218.1689 250.4674 561512.9418 2.2599 2.2530 PRESSURE: 462000 -261.151 30.378 19.9097 30.3787 -159.647 -98.7021 19.909 -98.7039 -330.638 GPRESSURE: 462000 -275.004 82.3132 79.4872 -14.36 -113.631 -32.357 -6.36024 -31.8209 -245.523 PRESSAVG: 462000 -13.5875 38.0163 -26.3642 38.0163 -28.1989 -20.5133 -26.3642 -20.5133 52.2142 GPRESSAVG: 462000 -13.5392 37.8191 -25.7354 38.3916 -28.2592 -20.1477 -26.4974 -20.6432 52.2851 TIMING: 462000 CPU: 1215.25, 0.00259983/step Wall: 1215.25, 0.00259983/step, 6.8881 hours remaining, 208.351562 MB of memory in use. ENERGY: 462000 638.9074 1901.9503 1864.6352 114.5016 -212635.3718 17853.2293 0.0000 0.0000 34482.7109 -155779.4371 298.5195 -190262.1480 -155688.3381 298.3718 -250.4785 -211.3861 564052.9001 3.4759 3.4956 PRESSURE: 463000 92.7982 -100.652 18.3234 -100.652 4.11913 -110.94 18.3241 -110.941 -200.26 GPRESSURE: 463000 157.999 -93.0223 -64.4811 -33.1347 -20.5678 -176.422 132.385 -144.232 -143.17 PRESSAVG: 463000 -5.18357 9.059 29.7964 9.05901 -8.65283 -3.99409 29.7964 -3.99411 -7.26341 GPRESSAVG: 463000 -5.36101 9.32103 29.0004 8.84225 -8.47962 -4.00795 30.1889 -3.73467 -7.1066 TIMING: 463000 CPU: 1217.85, 0.00260322/step Wall: 1217.85, 0.00260322/step, 6.89636 hours remaining, 208.351562 MB of memory in use. ENERGY: 463000 645.1718 1867.3514 1866.9901 104.6797 -212900.7863 18116.8150 0.0000 0.0000 34632.3800 -155667.3983 299.8152 -190299.7783 -155574.7959 298.3710 -34.4475 -1.9129 560668.9761 -7.0333 -6.9824 PRESSURE: 464000 20.2679 -44.2504 -10.4368 -44.2499 -285.943 132.151 -10.4367 132.151 19.28 GPRESSURE: 464000 41.4365 20.8638 -8.02045 -80.7269 -246.661 129.251 18.2649 158.933 64.0837 PRESSAVG: 464000 23.2726 1.14694 -20.36 1.14698 -12.1438 -25.4327 -20.36 -25.4327 -9.09774 GPRESSAVG: 464000 23.2717 1.23319 -19.7523 0.974083 -11.9436 -25.8139 -21.0118 -25.4678 -9.35231 TIMING: 464000 CPU: 1220.44, 0.00259465/step Wall: 1220.44, 0.00259465/step, 6.87294 hours remaining, 208.351562 MB of memory in use. ENERGY: 464000 629.8089 1844.2090 1896.9903 99.8393 -213068.9904 17972.6810 0.0000 0.0000 34657.8696 -155967.5922 300.0358 -190625.4618 -155869.6892 298.8946 -82.1318 -47.0469 560719.6434 0.6770 0.6586 LDB: ============= START OF LOAD BALANCING ============== 1224.58 LDB: ============== END OF LOAD BALANCING =============== 1224.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1224.59 LDB: ============= START OF LOAD BALANCING ============== 1224.85 LDB: Largest compute 5785 load 0.019276 is 16.0% of average load 0.120125 LDB: Average compute 0.001362 is 1.1% of average load 0.120125 LDB: TIME 1224.85 LOAD: AVG 0.120125 MAX 0.172866 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.383 MB LDB: TIME 1224.85 LOAD: AVG 0.120125 MAX 0.172866 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.383 MB LDB: TIME 1224.85 LOAD: AVG 0.120125 MAX 0.172866 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.383 MB LDB: ============== END OF LOAD BALANCING =============== 1224.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1224.86 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 465000 WRITING COORDINATES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 465000 -70.5736 -5.87217 -97.8344 -5.87319 58.3245 4.8205 -97.8346 4.81978 213.25 GPRESSURE: 465000 -112.982 -57.625 -104.433 10.5578 153.58 18.8244 -170.468 56.9133 247.723 PRESSAVG: 465000 1.50002 15.4571 -32.5905 15.4571 -25.3247 7.26299 -32.5905 7.26299 13.5018 GPRESSAVG: 465000 1.50533 15.2345 -32.7521 15.4265 -25.1816 7.3037 -32.4598 7.30034 13.2581 TIMING: 465000 CPU: 1223.06, 0.00262073/step Wall: 1223.06, 0.00262073/step, 6.9413 hours remaining, 208.605469 MB of memory in use. ENERGY: 465000 614.7548 1844.0557 1879.8655 96.7687 -213338.1488 18340.0814 0.0000 0.0000 34455.6915 -156106.9311 298.2856 -190562.6226 -156007.2696 298.5804 67.0003 96.1072 562737.4612 -3.4410 -3.4727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 PRESSURE: 466000 -58.6369 14.0944 -122.043 14.0943 30.9699 -171.542 -122.043 -171.54 -132.04 GPRESSURE: 466000 -57.1654 22.0906 -100.927 20.6766 69.3489 -225.824 -132.247 -131.19 -83.0992 PRESSAVG: 466000 -11.7388 -12.1453 -21.6019 -12.1453 11.9772 -0.515397 -21.6019 -0.515398 -2.03648 GPRESSAVG: 466000 -11.8351 -12.0806 -21.6429 -12.2978 11.8835 -0.753198 -21.6375 -0.111633 -1.75713 TIMING: 466000 CPU: 1225.66, 0.0025999/step Wall: 1225.66, 0.0025999/step, 6.88541 hours remaining, 208.605469 MB of memory in use. ENERGY: 466000 649.7732 1839.7250 1847.4832 107.6135 -212789.5773 18001.0488 0.0000 0.0000 34710.5009 -155633.4329 300.4915 -190343.9337 -155540.1356 298.8906 -53.2356 -23.6386 561255.2166 -0.5994 -0.5696 PRESSURE: 467000 166.619 46.2861 -92.349 46.2858 -62.299 -18.674 -92.3505 -18.6739 -141.334 GPRESSURE: 467000 136.543 23.5801 -87.6816 22.6915 -11.3698 107.744 -131.619 -75.1172 -62.9783 PRESSAVG: 467000 -6.54698 -20.0053 27.2516 -20.0053 -1.45304 15.9147 27.2516 15.9146 10.7887 GPRESSAVG: 467000 -6.20052 -19.9726 27.472 -19.8947 -1.68842 16.3669 27.0486 15.9958 10.7795 TIMING: 467000 CPU: 1228.26, 0.00259748/step Wall: 1228.26, 0.00259748/step, 6.87827 hours remaining, 208.605469 MB of memory in use. ENERGY: 467000 628.6420 1903.2813 1853.2806 119.9001 -212870.5237 18205.4418 0.0000 0.0000 34566.1600 -155593.8179 299.2419 -190159.9779 -155498.4373 299.4742 -12.3379 20.7318 561287.6485 0.9296 0.9635 PRESSURE: 468000 -132.021 124.056 196.865 124.057 -22.6439 16.6174 196.865 16.6142 -129.301 GPRESSURE: 468000 -115.484 55.0727 184.545 152.115 -13.5962 7.8983 154.332 76.9354 -64.0153 PRESSAVG: 468000 -1.81213 22.5918 21.3321 22.5918 -11.2779 -32.4533 21.3321 -32.4533 -4.06529 GPRESSAVG: 468000 -2.12222 22.8451 21.3993 22.2262 -11.1666 -32.2025 21.6262 -32.6604 -3.93864 TIMING: 468000 CPU: 1230.86, 0.00259618/step Wall: 1230.86, 0.00259618/step, 6.8741 hours remaining, 208.605469 MB of memory in use. ENERGY: 468000 625.8351 1885.6932 1833.1264 105.0065 -212884.7656 18130.0411 0.0000 0.0000 34588.1413 -155716.9220 299.4322 -190305.0633 -155617.4771 299.8805 -94.6552 -64.3651 563938.3339 -5.7185 -5.7425 LDB: ============= START OF LOAD BALANCING ============== 1235 LDB: ============== END OF LOAD BALANCING =============== 1235 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1235 LDB: ============= START OF LOAD BALANCING ============== 1235.27 LDB: Largest compute 5786 load 0.017886 is 14.9% of average load 0.120101 LDB: Average compute 0.001364 is 1.1% of average load 0.120101 LDB: TIME 1235.27 LOAD: AVG 0.120101 MAX 0.173718 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.637 MB LDB: TIME 1235.27 LOAD: AVG 0.120101 MAX 0.173718 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: TIME 1235.27 LOAD: AVG 0.120101 MAX 0.173718 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1235.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1235.28 PRESSURE: 469000 19.5935 105.024 52.7399 105.025 -85.9398 97.1767 52.7391 97.1769 215.92 GPRESSURE: 469000 54.4748 77.0782 -1.5906 140.212 -58.6519 29.4133 38.427 126.871 264.031 PRESSAVG: 469000 4.71969 0.00280817 10.0786 0.00286077 -40.9849 -2.38525 10.0786 -2.38529 35.6908 GPRESSAVG: 469000 4.85994 0.287224 9.80183 0.381325 -41.2708 -2.41955 10.4305 -2.49625 35.6566 TIMING: 469000 CPU: 1233.47, 0.00261637/step Wall: 1233.47, 0.00261637/step, 6.92684 hours remaining, 206.621094 MB of memory in use. ENERGY: 469000 673.0641 1889.3643 1863.6589 108.2505 -212897.6610 18224.4662 0.0000 0.0000 34533.5214 -155605.3357 298.9593 -190138.8570 -155504.5799 299.1907 49.8580 86.6180 561347.8345 -0.1915 -0.2514 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 470000 WRITING COORDINATES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 470000 -309.342 96.4087 104.986 96.4083 -117.093 -64.1633 104.986 -64.164 31.2655 GPRESSURE: 470000 -251.247 70.826 86.7284 81.0193 -74.4515 -148.964 61.668 -39.3717 19.8738 PRESSAVG: 470000 14.549 -0.12131 12.6781 -0.121273 29.3395 -8.48433 12.6781 -8.48434 -24.7102 GPRESSAVG: 470000 14.4741 -0.3827 13.1021 -0.220907 29.4891 -8.46352 12.537 -8.60896 -25.0258 TIMING: 470000 CPU: 1236.55, 0.00307172/step Wall: 1236.55, 0.00307172/step, 8.13153 hours remaining, 206.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470000 664.4714 1833.2754 1873.1600 96.2801 -212980.6171 18084.6649 0.0000 0.0000 34440.8400 -155987.9253 298.1570 -190428.7653 -155891.4595 298.8655 -131.7230 -101.9417 562536.4166 6.3928 6.3125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 PRESSURE: 471000 50.2953 -64.5585 8.55827 -64.559 -74.8017 -53.0121 8.55888 -53.0104 106.698 GPRESSURE: 471000 49.5508 -11.8386 90.6266 -66.4643 8.92216 -73.1508 15.1987 -5.35646 134.026 PRESSAVG: 471000 -1.16484 17.2868 44.9135 17.2868 9.03847 -9.63001 44.9135 -9.63002 -14.3595 GPRESSAVG: 471000 -1.16954 17.3523 44.6197 17.0451 9.06835 -9.97338 45.1195 -9.35938 -14.49 TIMING: 471000 CPU: 1239.14, 0.00259884/step Wall: 1239.14, 0.00259884/step, 6.87899 hours remaining, 206.621094 MB of memory in use. ENERGY: 471000 652.8995 1887.2762 1848.5914 104.7540 -213359.6019 18348.6428 0.0000 0.0000 34641.4266 -155876.0113 299.8935 -190517.4379 -155784.2605 298.3258 27.3973 64.1662 561533.0405 -2.1620 -2.1971 PRESSURE: 472000 208.35 87.5855 -47.2464 87.5856 372.255 -84.0813 -47.2455 -84.0827 -136.648 GPRESSURE: 472000 216.666 104.503 -46.8653 92.9787 376.892 -73.6791 12.8972 -96.0228 -41.6278 PRESSAVG: 472000 16.8307 20.5864 -18.7586 20.5864 17.2164 -26.2269 -18.7586 -26.2269 -8.00864 GPRESSAVG: 472000 17.104 21.1125 -18.8383 20.9871 16.7453 -26.0951 -18.6202 -26.2933 -7.43208 TIMING: 472000 CPU: 1241.73, 0.00258948/step Wall: 1241.73, 0.00258948/step, 6.85349 hours remaining, 206.621094 MB of memory in use. ENERGY: 472000 638.9259 1847.6574 1865.9448 123.0734 -213250.1633 18577.4474 0.0000 0.0000 34473.2903 -155723.8240 298.4379 -190197.1143 -155628.8030 298.7443 147.9861 183.9768 561618.4163 8.6795 8.8057 LDB: ============= START OF LOAD BALANCING ============== 1245.88 LDB: ============== END OF LOAD BALANCING =============== 1245.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1245.88 LDB: ============= START OF LOAD BALANCING ============== 1246.14 LDB: Largest compute 5785 load 0.019421 is 16.2% of average load 0.120217 LDB: Average compute 0.001362 is 1.1% of average load 0.120217 LDB: TIME 1246.14 LOAD: AVG 0.120217 MAX 0.171925 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.668 MB LDB: TIME 1246.14 LOAD: AVG 0.120217 MAX 0.171925 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: TIME 1246.14 LOAD: AVG 0.120217 MAX 0.171925 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1246.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1246.15 PRESSURE: 473000 48.3818 70.2439 -52.7437 70.2443 -154.905 -185.455 -52.7434 -185.456 -15.1977 GPRESSURE: 473000 138.376 52.6541 -126.922 17.5467 -171.257 -164.919 -46.0597 -195.357 11.0055 PRESSAVG: 473000 6.18952 23.0475 1.43395 23.0475 -13.8523 6.61051 1.43394 6.61052 9.70604 GPRESSAVG: 473000 5.90864 23.2308 1.7854 22.8679 -13.3522 6.74378 0.858552 6.7436 9.35888 TIMING: 473000 CPU: 1244.35, 0.00261118/step Wall: 1244.35, 0.00261118/step, 6.9102 hours remaining, 207.960938 MB of memory in use. ENERGY: 473000 632.1640 1904.2306 1862.0328 113.0840 -213165.5371 18165.3437 0.0000 0.0000 34625.3847 -155863.2972 299.7546 -190488.6819 -155768.7403 298.8300 -40.5736 -7.2919 560835.3914 0.6811 0.6385 PRESSURE: 474000 66.5147 101.417 -39.6595 101.416 162.713 41.4397 -39.6586 41.4403 86.177 GPRESSURE: 474000 86.5851 110.426 -17.7107 116.441 222.154 29.7004 -15.7255 41.8882 110.441 PRESSAVG: 474000 -12.2423 1.05482 -26.3093 1.05478 -13.4817 3.05804 -26.3093 3.058 29.1568 GPRESSAVG: 474000 -12.3464 1.07602 -26.2871 1.10999 -13.6572 3.34127 -25.9627 3.06283 29.2821 TIMING: 474000 CPU: 1246.94, 0.00259136/step Wall: 1246.94, 0.00259136/step, 6.85702 hours remaining, 207.960938 MB of memory in use. ENERGY: 474000 615.7743 1876.0290 1863.2118 108.6742 -212723.9109 18101.0511 0.0000 0.0000 34410.1433 -155749.0271 297.8913 -190159.1705 -155654.8927 299.0007 105.1349 139.7269 562122.0250 1.1443 1.0928 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 475000 WRITING COORDINATES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 475000 267.69 163.972 -65.5114 163.973 -32.1488 -14.9285 -65.5113 -14.9285 -66.9038 GPRESSURE: 475000 308.032 108.498 -74.4618 172.501 -1.2205 -30.4689 -89.9749 -13.0662 -27.7697 PRESSAVG: 475000 9.70114 -40.5505 -13.5684 -40.5505 -9.40746 8.76399 -13.5683 8.76401 -17.5701 GPRESSAVG: 475000 9.89807 -40.4323 -13.5935 -40.6966 -9.53471 8.42911 -13.5374 8.98534 -17.5652 TIMING: 475000 CPU: 1249.62, 0.00268405/step Wall: 1249.62, 0.00268405/step, 7.10156 hours remaining, 207.960938 MB of memory in use. ENERGY: 475000 619.5821 1899.9880 1860.1965 119.2070 -213231.7871 18281.4009 0.0000 0.0000 34468.7371 -155982.6755 298.3985 -190451.4126 -155888.1938 299.0174 56.2123 93.0141 561803.0139 -5.7588 -5.7339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 PRESSURE: 476000 -159.322 -155.111 147.514 -155.112 -53.5945 265.374 147.515 265.374 1.96428 GPRESSURE: 476000 -139.433 -65.7144 71.1526 -169.213 31.0423 178.449 118.303 365.703 5.27265 PRESSAVG: 476000 43.3107 -13.7357 29.4015 -13.7357 4.08874 -11.7697 29.4015 -11.7697 -21.0587 GPRESSAVG: 476000 43.2246 -13.9327 29.6135 -13.3372 4.29373 -11.7552 29.2683 -11.9391 -21.2952 TIMING: 476000 CPU: 1252.22, 0.00260055/step Wall: 1252.22, 0.00260055/step, 6.87989 hours remaining, 207.960938 MB of memory in use. ENERGY: 476000 654.2484 1898.6436 1875.9595 101.2888 -212551.4577 17894.8330 0.0000 0.0000 34460.0302 -155666.4542 298.3231 -190126.4844 -155570.4998 299.7594 -70.3176 -34.3726 560947.5189 8.7803 8.7410 LDB: ============= START OF LOAD BALANCING ============== 1256.36 LDB: ============== END OF LOAD BALANCING =============== 1256.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1256.36 LDB: ============= START OF LOAD BALANCING ============== 1256.62 LDB: Largest compute 5787 load 0.018483 is 15.4% of average load 0.120197 LDB: Average compute 0.001363 is 1.1% of average load 0.120197 LDB: TIME 1256.63 LOAD: AVG 0.120197 MAX 0.172029 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.414 MB LDB: TIME 1256.63 LOAD: AVG 0.120197 MAX 0.172029 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.617 MB LDB: TIME 1256.63 LOAD: AVG 0.120197 MAX 0.172029 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1256.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1256.63 PRESSURE: 477000 -36.5399 -139.865 94.8859 -139.864 204.723 80.8093 94.8849 80.8101 -140.601 GPRESSURE: 477000 46.9392 -93.6725 26.1542 -123.998 154.52 87.3953 138.657 95.3406 -76.689 PRESSAVG: 477000 5.25937 -7.26315 10.3447 -7.26316 13.6074 -8.08116 10.3447 -8.08114 -12.5212 GPRESSAVG: 477000 5.01573 -7.62124 10.3677 -7.22245 13.539 -7.80253 10.5716 -8.47818 -12.385 TIMING: 477000 CPU: 1254.83, 0.0026097/step Wall: 1254.83, 0.0026097/step, 6.90339 hours remaining, 207.132812 MB of memory in use. ENERGY: 477000 643.9919 1871.8867 1892.9604 111.6084 -213191.7812 18252.9175 0.0000 0.0000 34512.5809 -155905.8355 298.7781 -190418.4164 -155812.6530 298.6776 9.1940 41.5901 561300.3486 2.1152 2.0566 PRESSURE: 478000 -180.436 271.275 -91.9825 271.276 -169.262 85.4224 -91.9831 85.4234 -147.923 GPRESSURE: 478000 -70.097 285.11 -148.166 250.016 -140.754 70.2769 -24.5179 77.1247 -178.788 PRESSAVG: 478000 10.1747 24.0164 21.5131 24.0164 7.86139 -2.43016 21.5131 -2.43018 -2.80678 GPRESSAVG: 478000 10.311 24.3275 21.0595 23.9047 7.95674 -3.01606 21.9805 -2.53999 -2.98203 TIMING: 478000 CPU: 1257.42, 0.00259299/step Wall: 1257.42, 0.00259299/step, 6.85846 hours remaining, 207.132812 MB of memory in use. ENERGY: 478000 684.9942 1878.8661 1849.9941 106.9102 -212625.7760 17950.4186 0.0000 0.0000 34468.4021 -155686.1907 298.3956 -190154.5928 -155588.3374 298.8307 -165.8737 -129.8796 562678.2114 5.0764 5.0952 PRESSURE: 479000 -129.915 75.868 -31.5634 75.8688 78.9428 33.7474 -31.5646 33.7461 -97.4041 GPRESSURE: 479000 -138.058 74.0742 -47.8175 107.79 158.457 -21.175 11.6744 63.7674 -63.4712 PRESSAVG: 479000 -16.8586 37.4134 -2.44978 37.4134 13.061 -24.0758 -2.44977 -24.0758 6.02344 GPRESSAVG: 479000 -16.6664 37.191 -1.62137 37.7331 12.9603 -24.0195 -3.11921 -23.71 5.80177 TIMING: 479000 CPU: 1260.02, 0.00259744/step Wall: 1260.02, 0.00259744/step, 6.8695 hours remaining, 207.132812 MB of memory in use. ENERGY: 479000 651.1859 1902.7566 1874.0789 97.9487 -212708.6743 18042.9856 0.0000 0.0000 34590.5531 -155549.1654 299.4531 -190139.7185 -155458.7533 299.3804 -49.4589 -14.3576 561405.7939 0.7420 0.6985 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 480000 WRITING COORDINATES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 480000 -17.334 17.0778 5.27599 17.0791 124.309 -58.7899 5.27614 -58.7888 94.2835 GPRESSURE: 480000 70.0509 44.0008 -21.7928 -24.2397 98.5832 -139.675 142.792 0.420007 132.788 PRESSAVG: 480000 9.34975 10.6526 1.06602 10.6526 39.4304 23.3128 1.06605 23.3128 -23.4715 GPRESSAVG: 480000 9.58746 10.7488 0.288175 10.3216 39.227 23.6078 1.66256 23.024 -23.4859 TIMING: 480000 CPU: 1262.64, 0.0026203/step Wall: 1262.64, 0.0026203/step, 6.92923 hours remaining, 207.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480000 586.8428 1823.1365 1883.3761 115.8223 -212673.3329 18228.0303 0.0000 0.0000 34654.0063 -155382.1186 300.0024 -190036.1249 -155284.5413 299.6410 67.0863 100.4739 563632.3661 8.4362 8.4429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 LDB: ============= START OF LOAD BALANCING ============== 1266.79 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1266.79 LDB: =============== DONE WITH MIGRATION ================ 1266.79 LDB: ============= START OF LOAD BALANCING ============== 1267.05 LDB: Largest compute 5787 load 0.020581 is 17.1% of average load 0.120191 LDB: Average compute 0.001369 is 1.1% of average load 0.120191 LDB: TIME 1267.05 LOAD: AVG 0.120191 MAX 0.173865 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.645 MB LDB: TIME 1267.05 LOAD: AVG 0.120191 MAX 0.173865 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: TIME 1267.05 LOAD: AVG 0.120191 MAX 0.173865 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1267.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1267.06 PRESSURE: 481000 148.313 68.2912 24.7271 68.2913 -71.3508 57.8662 24.7279 57.8669 12.9871 GPRESSURE: 481000 246.345 93.7803 42.7353 127.078 -25.2462 44.3884 -20.5329 19.9088 -31.7364 PRESSAVG: 481000 -35.2447 1.82449 -8.70879 1.82447 14.1148 -24.6273 -8.70885 -24.6273 9.01361 GPRESSAVG: 481000 -35.0898 2.04361 -8.63667 1.76531 13.9421 -24.8166 -9.39964 -24.709 9.19644 TIMING: 481000 CPU: 1265.26, 0.00261715/step Wall: 1265.26, 0.00261715/step, 6.92019 hours remaining, 208.210938 MB of memory in use. ENERGY: 481000 605.7718 1885.7337 1840.6318 114.0404 -212977.8052 18191.8201 0.0000 0.0000 34326.6735 -156013.1341 297.1686 -190339.8075 -155922.5901 299.8189 29.9830 63.1209 561992.7963 -4.0388 -3.9837 PRESSURE: 482000 130.489 43.4259 0.413402 43.4259 54.6407 -99.9819 0.41348 -99.9831 30.0609 GPRESSURE: 482000 169.576 38.0311 -23.3738 88.0598 108.385 -104.959 -21.5391 -68.1982 44.5248 PRESSAVG: 482000 31.641 -3.38531 -32.996 -3.38531 4.18854 -5.41399 -32.996 -5.41398 -22.3554 GPRESSAVG: 482000 31.4375 -3.63584 -32.6169 -3.45712 4.34321 -5.38869 -32.8957 -5.64582 -22.1755 TIMING: 482000 CPU: 1267.86, 0.00260368/step Wall: 1267.86, 0.00260368/step, 6.88385 hours remaining, 208.410156 MB of memory in use. ENERGY: 482000 617.0060 1886.0683 1862.7692 111.5407 -212984.0459 18234.3453 0.0000 0.0000 34452.1011 -155820.2154 298.2545 -190272.3165 -155732.8066 298.6197 71.7302 107.4953 561490.7281 4.4914 4.5351 PRESSURE: 483000 -119.289 -112.93 -111.051 -112.93 224.064 -5.80911 -111.05 -5.80809 -171.773 GPRESSURE: 483000 -38.5076 -138.131 -154.11 -217.629 256.922 -62.5859 -164.075 95.0769 -175.089 PRESSAVG: 483000 37.4632 0.672085 -5.45493 0.672081 18.095 5.53217 -5.4549 5.53208 -40.4944 GPRESSAVG: 483000 37.481 0.671053 -5.89156 0.704651 18.2157 5.52673 -5.55675 5.6637 -40.7328 TIMING: 483000 CPU: 1270.46, 0.00259913/step Wall: 1270.46, 0.00259913/step, 6.8711 hours remaining, 208.410156 MB of memory in use. ENERGY: 483000 651.3739 1935.6373 1862.0777 109.6925 -213384.9501 18328.3871 0.0000 0.0000 34570.2049 -155927.5767 299.2769 -190497.7816 -155840.0226 298.5795 -22.3327 14.4418 560957.3535 5.0213 4.9880 PRESSURE: 484000 13.8259 81.902 142.721 81.9019 106.853 43.3914 142.721 43.3925 18.4004 GPRESSURE: 484000 0.215364 97.0514 159.328 87.6109 161.494 -9.00931 140.929 65.7181 82.1382 PRESSAVG: 484000 -8.18885 -8.05576 7.96683 -8.05574 6.26614 -9.27027 7.96686 -9.2703 6.90009 GPRESSAVG: 484000 -8.24167 -7.70174 7.91965 -8.20667 6.18729 -9.48914 7.75291 -9.39057 6.80545 TIMING: 484000 CPU: 1273.06, 0.00259932/step Wall: 1273.06, 0.00259932/step, 6.87086 hours remaining, 208.410156 MB of memory in use. ENERGY: 484000 613.1550 1948.9066 1838.9126 104.1096 -213721.0815 18506.4508 0.0000 0.0000 34397.0225 -156312.5244 297.7777 -190709.5469 -156224.7323 298.2883 46.3599 81.2825 562180.5534 1.6591 1.5837 LDB: ============= START OF LOAD BALANCING ============== 1277.2 LDB: ============== END OF LOAD BALANCING =============== 1277.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1277.2 LDB: ============= START OF LOAD BALANCING ============== 1277.46 LDB: Largest compute 5787 load 0.019455 is 16.2% of average load 0.120113 LDB: Average compute 0.001365 is 1.1% of average load 0.120113 LDB: TIME 1277.47 LOAD: AVG 0.120113 MAX 0.172109 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.566 MB LDB: TIME 1277.47 LOAD: AVG 0.120113 MAX 0.172109 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: TIME 1277.47 LOAD: AVG 0.120113 MAX 0.172109 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: ============== END OF LOAD BALANCING =============== 1277.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1277.47 PRESSURE: 485000 129.515 12.8393 44.2216 12.8385 12.2073 103.687 44.2221 103.687 17.4857 GPRESSURE: 485000 202.646 -64.4221 81.3731 87.7651 32.4978 130.92 74.2922 115.939 23.4558 PRESSAVG: 485000 17.5046 -5.34149 -2.6379 -5.3415 -20.5996 -5.32735 -2.63791 -5.32737 -0.793232 GPRESSAVG: 485000 17.6293 -5.44103 -2.71813 -5.05828 -20.6355 -5.35213 -2.45297 -5.24603 -0.584823 TIMING: 485000 CPU: 1275.67, 0.00260932/step Wall: 1275.67, 0.00260932/step, 6.89658 hours remaining, 207.441406 MB of memory in use. ENERGY: 485000 629.1767 1896.6070 1845.3253 98.2973 -213589.5905 18423.5837 0.0000 0.0000 34498.1370 -156198.4634 298.6530 -190696.6005 -156099.8095 297.8200 53.0692 86.1997 561093.0506 -1.2961 -1.1970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 485000 WRITING COORDINATES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 486000 -127.764 45.5464 -49.088 45.5471 115.827 10.1596 -49.0878 10.1613 -228.573 GPRESSURE: 486000 -134.896 70.0846 -69.4894 -6.08896 152.874 -28.5228 -0.220163 -9.15144 -156.471 PRESSAVG: 486000 3.33415 20.3752 -29.2612 20.3752 -13.0272 21.8562 -29.2612 21.8562 4.82629 GPRESSAVG: 486000 3.31264 20.2479 -29.5349 20.4426 -13.1133 22.2789 -29.0862 21.6066 4.65253 TIMING: 486000 CPU: 1278.28, 0.00261417/step Wall: 1278.28, 0.00261417/step, 6.90866 hours remaining, 207.644531 MB of memory in use. ENERGY: 486000 665.6048 1862.9832 1870.2916 97.1652 -213080.3901 18016.9469 0.0000 0.0000 34623.2943 -155944.1040 299.7365 -190567.3983 -155847.7488 298.5020 -80.1701 -46.1644 560658.3469 -1.6223 -1.7161 PRESSURE: 487000 -41.8289 -33.6184 94.4466 -33.6183 -280.545 115.512 94.4465 115.513 -126.043 GPRESSURE: 487000 -4.19333 -42.8979 100.338 67.6553 -211.761 126.497 109.355 2.32535 -146.609 PRESSAVG: 487000 22.016 9.60726 0.468122 9.60724 -13.177 13.7893 0.468118 13.7894 -31.1857 GPRESSAVG: 487000 21.8012 9.52072 0.897647 9.83037 -13.1598 13.3275 0.749277 14.0184 -31.1577 TIMING: 487000 CPU: 1280.88, 0.00259487/step Wall: 1280.88, 0.00259487/step, 6.85695 hours remaining, 207.644531 MB of memory in use. ENERGY: 487000 613.2504 1857.9008 1864.5850 108.2979 -212901.3424 18105.5489 0.0000 0.0000 34283.1208 -156068.6385 296.7916 -190351.7593 -155977.7596 298.6005 -149.4724 -120.8545 562553.4308 -7.4489 -7.5054 PRESSURE: 488000 -9.68587 -47.4319 18.5975 -47.4313 -57.472 59.9554 18.5975 59.9565 -40.055 GPRESSURE: 488000 54.3801 -10.4911 -29.7513 -49.3127 -10.0353 122.319 98.7726 -51.6731 -52.4398 PRESSAVG: 488000 -7.38338 20.1325 8.85118 20.1324 -5.10788 -4.48414 8.85119 -4.48411 2.43991 GPRESSAVG: 488000 -7.08304 20.2478 8.42646 19.9019 -5.27924 -4.06151 8.72271 -4.34829 2.40075 TIMING: 488000 CPU: 1283.47, 0.00259454/step Wall: 1283.47, 0.00259454/step, 6.85536 hours remaining, 207.644531 MB of memory in use. ENERGY: 488000 656.5875 1919.9550 1868.0956 102.7771 -212883.1612 18128.1036 0.0000 0.0000 34567.7907 -155639.8517 299.2560 -190207.6423 -155544.2954 299.3060 -35.7376 -2.6983 559422.1660 -3.3505 -3.3205 LDB: ============= START OF LOAD BALANCING ============== 1287.61 LDB: ============== END OF LOAD BALANCING =============== 1287.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1287.62 LDB: ============= START OF LOAD BALANCING ============== 1287.88 LDB: Largest compute 5787 load 0.019585 is 16.3% of average load 0.120146 LDB: Average compute 0.001357 is 1.1% of average load 0.120146 LDB: TIME 1287.88 LOAD: AVG 0.120146 MAX 0.173602 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.953 MB LDB: TIME 1287.88 LOAD: AVG 0.120146 MAX 0.173602 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: TIME 1287.88 LOAD: AVG 0.120146 MAX 0.173602 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: ============== END OF LOAD BALANCING =============== 1287.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1287.89 PRESSURE: 489000 -54.8528 -153.343 -27.6157 -153.343 -165.199 -44.4309 -27.6153 -44.4328 -56.4526 GPRESSURE: 489000 -15.8368 -83.159 -26.9174 -141.524 -133.834 50.3918 -35.5002 -136.009 -21.9201 PRESSAVG: 489000 -25.5421 6.19089 -7.94991 6.1909 26.6746 -1.78476 -7.94992 -1.78477 2.8427 GPRESSAVG: 489000 -25.4267 6.44741 -7.63436 5.74097 26.7645 -1.45452 -7.81982 -2.39975 2.70809 TIMING: 489000 CPU: 1286.08, 0.00260345/step Wall: 1286.08, 0.00260345/step, 6.87817 hours remaining, 207.449219 MB of memory in use. ENERGY: 489000 659.8954 1852.4623 1854.8821 110.3684 -212848.7809 18095.7471 0.0000 0.0000 34804.3624 -155471.0632 301.3040 -190275.4256 -155373.0819 299.5079 -92.1681 -57.1970 562618.1334 1.3250 1.3486 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 490000 -297.534 27.2279 -77.2326 27.2272 -161.863 -43.5106 -77.233 -43.5101 239.228 GPRESSURE: 490000 -235.222 44.5664 -98.5391 29.9889 -102.055 -62.7602 -83.2136 -31.5709 208.505 PRESSAVG: 490000 -16.6802 -1.59994 -8.50099 -1.59992 2.84722 16.5261 -8.50096 16.5261 15.9153 GPRESSAVG: 490000 -16.8517 -1.73244 -8.54209 -1.2536 2.85244 16.266 -9.06194 16.9215 16.0578 TIMING: 490000 CPU: 1288.8, 0.00272094/step Wall: 1288.8, 0.00272094/step, 7.18782 hours remaining, 207.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490000 668.9442 1892.7216 1871.5024 110.3482 -213044.1803 18087.1034 0.0000 0.0000 34870.6748 -155542.8857 301.8781 -190413.5605 -155451.4273 300.0067 -73.3897 -42.9242 561079.3398 0.6941 0.6862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 PRESSURE: 491000 71.5735 -20.9595 31.3975 -20.96 -170.839 17.6781 31.3968 17.6773 35.139 GPRESSURE: 491000 122.56 -18.6814 -64.8944 -79.7361 -113.851 130.17 44.2935 -26.17 28.3421 PRESSAVG: 491000 6.17749 17.3163 20.0393 17.3164 -41.2933 11.3402 20.0392 11.3402 22.0465 GPRESSAVG: 491000 6.30581 17.5495 20.0222 17.4947 -41.2633 11.3875 20.3719 11.5317 21.9859 TIMING: 491000 CPU: 1291.39, 0.00259448/step Wall: 1291.39, 0.00259448/step, 6.85302 hours remaining, 207.449219 MB of memory in use. ENERGY: 491000 648.5021 1848.1182 1863.5626 110.6550 -212709.3827 18160.7866 0.0000 0.0000 34667.8767 -155409.8815 300.1225 -190077.7582 -155308.6997 299.6408 -21.3753 12.3505 563332.0499 -4.3564 -4.3239 PRESSURE: 492000 18.9031 20.41 34.4353 20.4102 -137.425 -138.76 34.4346 -138.76 -109.486 GPRESSURE: 492000 29.5519 148.068 32.1551 -16.1327 -72.8207 -147.538 49.3689 -90.7378 -96.3025 PRESSAVG: 492000 23.1989 34.6501 -12.4527 34.6501 -14.6995 -6.11754 -12.4527 -6.11756 -18.5542 GPRESSAVG: 492000 22.8316 34.4385 -12.565 34.86 -14.7431 -6.01106 -12.5142 -6.15364 -18.2511 TIMING: 492000 CPU: 1293.98, 0.00259188/step Wall: 1293.98, 0.00259188/step, 6.84545 hours remaining, 207.449219 MB of memory in use. ENERGY: 492000 657.5784 1905.4228 1875.1892 104.9847 -212758.2959 18073.8466 0.0000 0.0000 34569.0897 -155572.1845 299.2673 -190141.2742 -155479.3936 299.9153 -76.0024 -46.5237 562675.5836 -3.3516 -3.3875 LDB: ============= START OF LOAD BALANCING ============== 1298.12 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1298.12 LDB: =============== DONE WITH MIGRATION ================ 1298.13 LDB: ============= START OF LOAD BALANCING ============== 1298.39 LDB: Largest compute 5787 load 0.020943 is 17.4% of average load 0.120164 LDB: Average compute 0.001363 is 1.1% of average load 0.120164 LDB: TIME 1298.39 LOAD: AVG 0.120164 MAX 0.171883 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 1298.39 LOAD: AVG 0.120164 MAX 0.171883 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.129 MB LDB: TIME 1298.39 LOAD: AVG 0.120164 MAX 0.171883 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1298.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1298.4 PRESSURE: 493000 -88.8964 -162.062 156.349 -162.062 4.96293 -51.176 156.347 -51.1758 -38.2152 GPRESSURE: 493000 -18.9826 -162.478 145.747 -90.6477 20.5015 -33.932 208.628 -41.7878 -22.6026 PRESSAVG: 493000 3.26427 -2.43749 14.9794 -2.43748 9.95342 2.08015 14.9794 2.08015 -4.41124 GPRESSAVG: 493000 3.73566 -2.35422 15.1103 -2.84244 9.97159 1.71589 14.9881 1.82433 -4.8255 TIMING: 493000 CPU: 1296.59, 0.00260133/step Wall: 1296.59, 0.00260133/step, 6.86968 hours remaining, 208.808594 MB of memory in use. ENERGY: 493000 623.3876 1860.7515 1884.9204 123.8839 -212607.9347 18062.4656 0.0000 0.0000 34403.3662 -155649.1594 297.8326 -190052.5256 -155551.2446 299.1705 -40.7162 -7.0279 563150.4900 2.9355 2.9606 PRESSURE: 494000 -60.8976 79.7162 -87.6108 79.7159 -36.3968 17.3227 -87.6109 17.323 119.611 GPRESSURE: 494000 -22.0117 86.8982 -53.0901 97.3436 -5.66941 -70.4102 -188.611 70.3298 152.105 PRESSAVG: 494000 -23.4759 -30.8033 -6.93439 -30.8032 45.8336 -33.8402 -6.93439 -33.8402 -12.0281 GPRESSAVG: 494000 -23.6209 -30.769 -6.75537 -30.645 45.9613 -33.7997 -7.11395 -34.1236 -12.0599 TIMING: 494000 CPU: 1299.18, 0.00259884/step Wall: 1299.18, 0.00259884/step, 6.86237 hours remaining, 208.953125 MB of memory in use. ENERGY: 494000 655.5223 1954.3081 1872.8859 104.4686 -212857.6204 18217.5609 0.0000 0.0000 34863.1170 -155189.7576 301.8127 -190052.8746 -155097.3405 299.9644 7.4389 41.4745 562168.1336 3.4432 3.4268 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 495000 WRITING COORDINATES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 495000 -181.023 66.1629 87.8559 66.1626 -144.337 -15.7683 87.8564 -15.7679 9.89049 GPRESSURE: 495000 -139.382 77.7709 77.606 -40.6319 -93.2252 -38.959 147.04 -1.11398 23.7008 PRESSAVG: 495000 2.30968 -5.31002 -16.0534 -5.31 28.341 -10.3374 -16.0534 -10.3374 -3.81954 GPRESSAVG: 495000 2.07711 -4.97721 -16.364 -5.52269 28.3159 -10.4517 -15.7122 -10.287 -3.46015 TIMING: 495000 CPU: 1301.83, 0.00264832/step Wall: 1301.83, 0.00264832/step, 6.99231 hours remaining, 209.078125 MB of memory in use. ENERGY: 495000 666.0573 1877.0788 1878.5316 119.7001 -212654.7409 17996.2557 0.0000 0.0000 34750.4668 -155366.6505 300.8375 -190117.1173 -155257.3801 300.4605 -105.1565 -69.6353 560481.4865 8.9437 8.9776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 PRESSURE: 496000 -48.0107 -83.1947 -76.0965 -83.1938 12.0865 -35.8646 -76.0965 -35.864 -86.6458 GPRESSURE: 496000 -37.1997 -58.8571 -51.6166 -28.6165 69.7818 15.6805 -23.4273 -83.0739 -70.9483 PRESSAVG: 496000 30.4344 -11.813 6.21398 -11.813 5.80992 -10.3789 6.21393 -10.379 -9.03939 GPRESSAVG: 496000 30.4266 -12.0861 6.41693 -11.4882 5.57343 -10.0218 6.23308 -10.4596 -8.77941 TIMING: 496000 CPU: 1304.43, 0.00259819/step Wall: 1304.43, 0.00259819/step, 6.85923 hours remaining, 209.078125 MB of memory in use. ENERGY: 496000 662.9636 1939.4109 1828.0317 101.8689 -212904.8757 18172.4697 0.0000 0.0000 34593.3209 -155606.8099 299.4770 -190200.1308 -155516.1730 300.0847 -40.8567 -12.7887 561298.1538 9.0683 9.0735 LDB: ============= START OF LOAD BALANCING ============== 1308.57 LDB: ============== END OF LOAD BALANCING =============== 1308.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1308.58 LDB: ============= START OF LOAD BALANCING ============== 1308.84 LDB: Largest compute 5787 load 0.020803 is 17.3% of average load 0.120138 LDB: Average compute 0.001362 is 1.1% of average load 0.120138 LDB: TIME 1308.84 LOAD: AVG 0.120138 MAX 0.174892 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.711 MB LDB: TIME 1308.84 LOAD: AVG 0.120138 MAX 0.174892 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.91 MB LDB: TIME 1308.84 LOAD: AVG 0.120138 MAX 0.174892 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.91 MB LDB: ============== END OF LOAD BALANCING =============== 1308.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1308.85 PRESSURE: 497000 -338.985 27.4283 -114.038 27.4298 -294.738 101.044 -114.037 101.046 -192.326 GPRESSURE: 497000 -365.143 14.9059 -177.025 68.8687 -246.47 57.7163 -53.968 87.4446 -110.586 PRESSAVG: 497000 -14.4734 16.5004 6.32759 16.5004 7.39989 -18.8913 6.32759 -18.8913 14.6575 GPRESSAVG: 497000 -14.5314 16.4922 6.16872 16.1484 7.86506 -18.7248 6.30881 -19.0695 14.3154 TIMING: 497000 CPU: 1307.04, 0.00260891/step Wall: 1307.04, 0.00260891/step, 6.88681 hours remaining, 207.777344 MB of memory in use. ENERGY: 497000 656.4632 1845.1038 1878.5403 109.1828 -212387.0188 17695.7774 0.0000 0.0000 34470.5759 -155731.3754 298.4144 -190201.9513 -155634.3773 299.3718 -275.3494 -240.7331 560624.7894 2.5280 2.5497 PRESSURE: 498000 22.5076 -1.91135 171.928 -1.91161 -202.375 -25.5851 171.928 -25.5832 -259.436 GPRESSURE: 498000 42.2766 27.9512 117.146 -89.4538 -183.788 -80.9067 120.807 -1.94462 -204.606 PRESSAVG: 498000 -6.13617 17.1729 -11.7262 17.1729 32.4886 -24.1236 -11.7262 -24.1236 -26.0874 GPRESSAVG: 498000 -5.98231 17.3469 -11.603 17.2922 32.3091 -23.9459 -11.5459 -24.4985 -26.2014 TIMING: 498000 CPU: 1309.63, 0.00259324/step Wall: 1309.63, 0.00259324/step, 6.84472 hours remaining, 207.777344 MB of memory in use. ENERGY: 498000 656.0683 1905.9385 1869.8733 107.2436 -212975.8952 17943.0957 0.0000 0.0000 34628.4998 -155865.1761 299.7816 -190493.6758 -155773.0348 298.3360 -146.4342 -115.3722 561207.9730 0.0883 0.0418 PRESSURE: 499000 -71.0098 100.996 7.68572 100.995 -363.503 9.62946 7.68577 9.62902 -90.6447 GPRESSURE: 499000 -120.891 68.8565 45.0617 55.2324 -284.097 -90.5807 12.7872 -3.56996 -21.7806 PRESSAVG: 499000 20.2898 -18.7906 26.9777 -18.7906 -7.4165 9.92702 26.9777 9.92696 -20.6184 GPRESSAVG: 499000 20.2714 -18.9622 27.2898 -19.1275 -7.30001 9.55165 27.0704 10.0557 -20.2942 TIMING: 499000 CPU: 1312.23, 0.0025935/step Wall: 1312.23, 0.0025935/step, 6.84468 hours remaining, 207.777344 MB of memory in use. ENERGY: 499000 678.1528 1836.7612 1872.5398 118.5786 -212662.8754 17985.1673 0.0000 0.0000 34761.3999 -155410.2757 300.9321 -190171.6757 -155304.9303 299.3608 -175.0525 -142.2562 562060.8244 -2.5817 -2.4409 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 500000 WRITING COORDINATES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 500000 130.549 89.9003 -70.2341 89.9011 -141.328 93.0215 -70.2337 93.0214 58.7278 GPRESSURE: 500000 117.935 73.8025 -109.977 96.9685 -39.0908 76.1185 14.3759 42.0954 61.2405 PRESSAVG: 500000 15.7293 -9.47312 3.52641 -9.47309 -32.256 10.0591 3.52641 10.0591 10.1306 GPRESSAVG: 500000 15.8662 -9.43782 2.96857 -8.96198 -32.1775 10.0037 3.67196 9.90046 9.92064 TIMING: 500000 CPU: 1314.83, 0.00260736/step Wall: 1314.83, 0.00260736/step, 6.88053 hours remaining, 207.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 650.3135 1861.3798 1858.4263 108.7261 -212624.5063 18104.6461 0.0000 0.0000 34780.7962 -155260.2183 301.1000 -190041.0145 -155167.0270 300.1655 15.9828 46.6949 561872.8376 -2.1320 -2.1302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 LDB: ============= START OF LOAD BALANCING ============== 1318.98 LDB: ============== END OF LOAD BALANCING =============== 1318.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1318.98 LDB: ============= START OF LOAD BALANCING ============== 1319.24 LDB: Largest compute 5786 load 0.018851 is 15.7% of average load 0.120019 LDB: Average compute 0.001366 is 1.1% of average load 0.120019 LDB: TIME 1319.24 LOAD: AVG 0.120019 MAX 0.175092 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 1319.24 LOAD: AVG 0.120019 MAX 0.175092 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 1319.24 LOAD: AVG 0.120019 MAX 0.175092 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: ============== END OF LOAD BALANCING =============== 1319.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1319.25 PRESSURE: 501000 106.934 -115.608 -42.1147 -115.608 -29.1426 171.695 -42.1147 171.693 15.7382 GPRESSURE: 501000 150.425 -106.547 -31.8156 -8.8499 -28.7012 162.599 20.1957 164.163 69.2436 PRESSAVG: 501000 25.4389 -21.5273 -15.9983 -21.5273 -15.7383 12.9136 -15.9983 12.9135 -14.5942 GPRESSAVG: 501000 25.5783 -21.286 -15.3517 -21.6854 -15.9311 12.7838 -16.4471 13.1649 -14.5114 TIMING: 501000 CPU: 1317.44, 0.00261076/step Wall: 1317.44, 0.00261076/step, 6.88877 hours remaining, 209.121094 MB of memory in use. ENERGY: 501000 614.3067 1850.0784 1859.8962 96.3755 -213161.0926 18352.0917 0.0000 0.0000 34340.4289 -156047.9154 297.2877 -190388.3442 -155950.0354 298.8207 31.1766 63.6558 562358.6908 -1.6312 -1.6214 PRESSURE: 502000 -15.2238 86.1057 145.853 86.1058 -42.6374 -1.8201 145.853 -1.81864 7.6217 GPRESSURE: 502000 27.1682 93.3265 43.5695 80.0607 -2.30086 0.586852 204.308 -73.7267 27.0322 PRESSAVG: 502000 -8.97797 -0.753279 -47.9728 -0.753309 20.7873 21.2877 -47.9727 21.2877 7.80156 GPRESSAVG: 502000 -9.03009 -0.686826 -47.8206 -0.904355 20.7222 21.1044 -47.6436 21.2578 8.02015 TIMING: 502000 CPU: 1320.04, 0.00259119/step Wall: 1320.04, 0.00259119/step, 6.83643 hours remaining, 209.324219 MB of memory in use. ENERGY: 502000 644.3366 1837.1825 1870.5848 116.8148 -213032.3074 18035.6329 0.0000 0.0000 34297.1022 -156230.6536 296.9126 -190527.7558 -156134.1012 298.3210 -16.7465 17.2998 561086.1955 6.5370 6.5708 PRESSURE: 503000 174.706 21.3206 -77.5808 21.3199 174.845 100.666 -77.5807 100.665 -93.7653 GPRESSURE: 503000 200.648 17.264 -129.602 58.099 204.924 93.7667 -80.3455 84.2189 -44.1653 PRESSAVG: 503000 -5.77448 0.600176 -7.8715 0.600204 3.40817 12.1365 -7.87149 12.1365 -15.938 GPRESSAVG: 503000 -6.11053 0.434888 -8.19903 0.623612 3.55556 12.1389 -8.02742 12.2215 -16.0164 TIMING: 503000 CPU: 1322.63, 0.00259885/step Wall: 1322.63, 0.00259885/step, 6.85592 hours remaining, 209.324219 MB of memory in use. ENERGY: 503000 654.5068 1872.4206 1887.6106 111.0537 -213534.9381 18510.2041 0.0000 0.0000 34315.7922 -156183.3500 297.0745 -190499.1422 -156096.7987 297.1528 85.2619 120.4687 561118.6161 -6.1014 -6.1904 PRESSURE: 504000 -23.9801 -25.0152 -213.428 -25.0165 25.2463 -127.698 -213.429 -127.699 182.719 GPRESSURE: 504000 30.8926 -58.9375 -227.634 11.1618 23.6781 -202.083 -291.9 -47.1535 222.285 PRESSAVG: 504000 8.65227 25.4203 -13.3223 25.4203 -34.5068 9.8327 -13.3223 9.83268 11.6731 GPRESSAVG: 504000 8.77955 25.4693 -13.4495 25.5746 -34.7189 9.79594 -13.0028 9.74005 11.6847 TIMING: 504000 CPU: 1325.24, 0.00260508/step Wall: 1325.24, 0.00260508/step, 6.87163 hours remaining, 209.324219 MB of memory in use. ENERGY: 504000 655.1916 1831.3160 1867.7947 101.1723 -213183.4493 18145.6816 0.0000 0.0000 34225.8450 -156356.4481 296.2958 -190582.2931 -156260.4604 297.8316 61.3284 92.2852 560905.0504 -4.7271 -4.7516 LDB: ============= START OF LOAD BALANCING ============== 1329.38 LDB: ============== END OF LOAD BALANCING =============== 1329.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1329.39 LDB: ============= START OF LOAD BALANCING ============== 1329.65 LDB: Largest compute 5787 load 0.020787 is 17.3% of average load 0.120199 LDB: Average compute 0.001358 is 1.1% of average load 0.120199 LDB: TIME 1329.65 LOAD: AVG 0.120199 MAX 0.174373 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.867 MB LDB: TIME 1329.65 LOAD: AVG 0.120199 MAX 0.174373 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.945 MB LDB: TIME 1329.65 LOAD: AVG 0.120199 MAX 0.174373 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1329.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1329.66 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 505000 WRITING COORDINATES TO RESTART FILE AT STEP 505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 505000 156.216 -147.728 2.91009 -147.728 163.363 -177.278 2.9107 -177.279 -112.933 GPRESSURE: 505000 190.041 -188.694 43.0413 -130.821 187.74 -144.377 34.8477 -248.114 -58.0956 PRESSAVG: 505000 15.8415 -16.626 -6.72031 -16.626 0.237274 -19.6284 -6.72034 -19.6284 -1.69091 GPRESSAVG: 505000 15.9262 -16.3012 -6.11832 -16.7991 0.329186 -19.5601 -7.27277 -19.6793 -1.84028 TIMING: 505000 CPU: 1327.93, 0.00269159/step Wall: 1327.93, 0.00269159/step, 7.09906 hours remaining, 209.785156 MB of memory in use. ENERGY: 505000 616.9356 1865.7254 1862.6031 102.2826 -213479.7630 18486.3990 0.0000 0.0000 34431.0492 -156114.7680 298.0722 -190545.8173 -156023.8906 298.1651 68.8823 106.5618 562409.8849 4.7959 4.8050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 505000 PRESSURE: 506000 19.3409 -15.2799 203.469 -15.2799 115.925 88.7061 203.468 88.7066 73.2742 GPRESSURE: 506000 70.3373 -5.3238 97.7151 -103.115 124.033 69.0441 213.972 86.8111 116.548 PRESSAVG: 506000 8.98542 -23.1664 10.6931 -23.1664 7.36028 18.3259 10.6931 18.3259 -13.614 GPRESSAVG: 506000 8.84877 -23.4835 10.0508 -23.3373 7.32394 18.2861 10.754 18.1432 -13.5184 TIMING: 506000 CPU: 1330.52, 0.00258931/step Wall: 1330.52, 0.00258931/step, 6.82859 hours remaining, 209.785156 MB of memory in use. ENERGY: 506000 636.5038 1900.3425 1857.3950 117.4370 -213234.3546 18344.8995 0.0000 0.0000 34553.6814 -155824.0954 299.1339 -190377.7768 -155723.3359 298.3104 69.5133 103.6393 563386.4056 0.9106 0.8848 PRESSURE: 507000 -157.356 -47.2599 30.1206 -47.2597 58.3079 -21.2795 30.1199 -21.2802 126.426 GPRESSURE: 507000 -67.9581 -113.739 158.41 27.8129 82.2915 54.5485 3.38198 -84.6018 122.933 PRESSAVG: 507000 -21.9001 -33.3243 -21.9742 -33.3243 28.0366 20.9745 -21.9742 20.9745 1.32177 GPRESSAVG: 507000 -21.6014 -33.508 -21.4716 -33.0636 27.9798 20.3629 -21.8946 21.1618 1.28908 TIMING: 507000 CPU: 1333.11, 0.00259417/step Wall: 1333.11, 0.00259417/step, 6.84068 hours remaining, 209.785156 MB of memory in use. ENERGY: 507000 614.1870 1882.9304 1865.4703 115.9657 -212703.3466 18080.8920 0.0000 0.0000 34447.6830 -155696.2182 298.2162 -190143.9012 -155607.4033 299.4791 9.1261 45.7553 562671.6940 2.4861 2.5558 PRESSURE: 508000 -268.664 -99.0213 -210.928 -99.0213 -154.29 -42.7882 -210.927 -42.7877 -232.695 GPRESSURE: 508000 -238.697 -12.1934 -204.604 -150.697 -164.086 -37.0988 -108.4 -48.504 -164.643 PRESSAVG: 508000 -6.73306 -19.0394 -19.4201 -19.0394 -7.47319 -22.9132 -19.4201 -22.9132 27.0104 GPRESSAVG: 508000 -6.83743 -18.5503 -19.2507 -19.0801 -7.60643 -22.8067 -19.5358 -22.532 27.2222 TIMING: 508000 CPU: 1335.71, 0.00259925/step Wall: 1335.71, 0.00259925/step, 6.85337 hours remaining, 209.785156 MB of memory in use. ENERGY: 508000 648.7492 1907.7480 1890.5955 108.6302 -212994.5113 17990.2763 0.0000 0.0000 34703.8920 -155744.6201 300.4343 -190448.5121 -155654.3574 299.1655 -218.5497 -189.1420 561797.3991 4.2680 4.2595 LDB: ============= START OF LOAD BALANCING ============== 1339.86 LDB: ============== END OF LOAD BALANCING =============== 1339.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1339.86 LDB: ============= START OF LOAD BALANCING ============== 1340.12 LDB: Largest compute 5787 load 0.020112 is 16.7% of average load 0.120100 LDB: Average compute 0.001358 is 1.1% of average load 0.120100 LDB: TIME 1340.12 LOAD: AVG 0.1201 MAX 0.171492 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 1340.12 LOAD: AVG 0.1201 MAX 0.171492 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.051 MB LDB: TIME 1340.12 LOAD: AVG 0.1201 MAX 0.171492 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1340.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1340.13 PRESSURE: 509000 268.28 -0.408132 31.6654 -0.408498 62.8326 -114.619 31.6655 -114.618 -55.8296 GPRESSURE: 509000 329.718 24.3652 0.498225 -16.295 58.8034 -110.765 74.5932 -99.0052 -6.98964 PRESSAVG: 509000 -19.7898 8.35656 7.35515 8.35654 8.17154 -2.29763 7.35516 -2.2977 13.1863 GPRESSAVG: 509000 -19.7469 8.24063 6.87429 8.20793 8.16125 -2.31254 7.59934 -2.50272 13.0901 TIMING: 509000 CPU: 1338.32, 0.0026036/step Wall: 1338.32, 0.0026036/step, 6.86409 hours remaining, 208.433594 MB of memory in use. ENERGY: 509000 687.1927 1874.5872 1895.7055 104.7467 -212884.4415 18239.0745 0.0000 0.0000 34654.4110 -155428.7239 300.0059 -190083.1349 -155333.4753 299.3489 91.7611 127.1773 561199.3193 0.5227 0.5015 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 510000 WRITING COORDINATES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 510000 -133.96 83.4046 -148.869 83.4049 -56.6874 -23.7206 -148.869 -23.7181 -7.72653 GPRESSURE: 510000 -120.535 103.03 -129.04 89.7993 -58.7075 -19.3682 -180.368 -82.8325 80.6938 PRESSAVG: 510000 -31.5744 -2.16073 2.33953 -2.16074 45.6919 -1.2998 2.33947 -1.29987 -10.1611 GPRESSAVG: 510000 -31.7604 -2.74707 2.5412 -2.00428 45.901 -0.87558 2.1321 -1.54402 -10.0061 TIMING: 510000 CPU: 1340.93, 0.00260794/step Wall: 1340.93, 0.00260794/step, 6.87483 hours remaining, 208.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510000 631.8948 1859.7638 1903.3439 104.4394 -212530.5366 18018.8029 0.0000 0.0000 34591.2194 -155421.0725 299.4588 -190012.2918 -155325.0108 299.6772 -66.1246 -32.8496 562168.7249 1.3188 1.3782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 510000 PRESSURE: 511000 -51.1539 19.6329 -84.2504 19.6332 -159.037 178.28 -84.2504 178.28 51.18 GPRESSURE: 511000 -15.7162 -6.07038 0.817772 1.9462 -142.317 143.971 -148.868 58.1644 104.039 PRESSAVG: 511000 -14.2967 31.9394 -2.31539 31.9394 29.3311 43.0039 -2.31537 43.0039 10.634 GPRESSAVG: 511000 -14.3026 31.9672 -1.91628 32.1011 29.3683 42.3048 -2.47227 43.1881 10.5583 TIMING: 511000 CPU: 1343.52, 0.0025961/step Wall: 1343.52, 0.0025961/step, 6.84289 hours remaining, 208.558594 MB of memory in use. ENERGY: 511000 676.0351 1911.6991 1856.5928 113.4705 -212632.7537 18183.6898 0.0000 0.0000 34579.8071 -155311.4593 299.3600 -189891.2664 -155220.8809 300.2034 -53.0038 -17.9980 562330.6580 8.5561 8.5414 PRESSURE: 512000 140.776 20.4143 -102.855 20.415 -106.844 46.0534 -102.854 46.0534 77.9803 GPRESSURE: 512000 155.552 -6.01208 -43.4828 -11.6408 -99.0866 -31.2605 -74.6014 75.1627 148.93 PRESSAVG: 512000 -28.5982 -3.41827 -13.9726 -3.41829 4.11114 -9.13553 -13.9726 -9.13555 18.8751 GPRESSAVG: 512000 -28.4966 -3.34356 -14.266 -3.39386 4.03366 -9.32236 -13.7544 -9.27996 18.97 TIMING: 512000 CPU: 1346.12, 0.00259621/step Wall: 1346.12, 0.00259621/step, 6.84246 hours remaining, 208.558594 MB of memory in use. ENERGY: 512000 632.1882 1948.6362 1848.6141 114.9620 -213080.8688 18220.0121 0.0000 0.0000 34843.1653 -155473.2909 301.6400 -190316.4563 -155377.3493 300.1736 37.3041 68.4653 561203.5206 -1.8707 -1.8310 LDB: ============= START OF LOAD BALANCING ============== 1350.26 LDB: ============== END OF LOAD BALANCING =============== 1350.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1350.26 LDB: ============= START OF LOAD BALANCING ============== 1350.52 LDB: Largest compute 5787 load 0.019831 is 16.5% of average load 0.120144 LDB: Average compute 0.001353 is 1.1% of average load 0.120144 LDB: TIME 1350.52 LOAD: AVG 0.120144 MAX 0.172915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.492 MB LDB: TIME 1350.52 LOAD: AVG 0.120144 MAX 0.172915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: TIME 1350.52 LOAD: AVG 0.120144 MAX 0.172915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: ============== END OF LOAD BALANCING =============== 1350.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1350.53 PRESSURE: 513000 89.9347 -17.8731 -2.63348 -17.8726 187.993 35.8284 -2.6325 35.8282 122.414 GPRESSURE: 513000 136.221 -2.7864 -51.0355 -72.4361 229.046 56.9288 -75.6754 91.0378 128.685 PRESSAVG: 513000 2.78943 -4.62886 -4.06176 -4.62883 -8.10763 38.6326 -4.06173 38.6326 12.7063 GPRESSAVG: 513000 2.8394 -4.56199 -3.84812 -4.49894 -7.82834 38.4879 -4.64355 38.8255 12.5528 TIMING: 513000 CPU: 1348.72, 0.00260591/step Wall: 1348.72, 0.00260591/step, 6.86729 hours remaining, 207.664062 MB of memory in use. ENERGY: 513000 659.7367 1851.8951 1888.1304 106.2121 -213401.1650 18532.0821 0.0000 0.0000 34690.5714 -155672.5372 300.3189 -190363.1086 -155580.9714 299.2866 133.4473 164.6507 561162.0289 2.4627 2.5213 PRESSURE: 514000 -130.622 108.715 43.5761 108.715 -150.208 -103.193 43.5752 -103.194 32.3639 GPRESSURE: 514000 -106.559 71.9079 96.1629 126.283 -108.272 -111.964 -25.4432 -37.4775 56.2522 PRESSAVG: 514000 7.96723 7.39985 3.25848 7.39984 9.57199 11.8867 3.25849 11.8867 -31.4326 GPRESSAVG: 514000 7.66127 7.50648 2.97156 7.49133 9.59415 12.0446 3.8821 11.8691 -31.2326 TIMING: 514000 CPU: 1351.32, 0.00259629/step Wall: 1351.32, 0.00259629/step, 6.84123 hours remaining, 207.664062 MB of memory in use. ENERGY: 514000 647.6403 1916.6805 1861.7588 104.1096 -212086.3356 17683.9084 0.0000 0.0000 34764.9394 -155107.2987 300.9628 -189872.2381 -155012.5617 299.7818 -82.8221 -52.8595 561817.5211 -4.6311 -4.6590 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 515000 WRITING COORDINATES TO RESTART FILE AT STEP 515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 515000 44.0187 136.471 28.1374 136.47 266.486 -11.0398 28.1368 -11.0406 187.905 GPRESSURE: 515000 104.606 197.764 131.764 81.9706 265.846 14.4269 -35.2468 46.0629 221.264 PRESSAVG: 515000 7.95703 51.5062 -9.90383 51.5062 -1.27089 0.989716 -9.90382 0.989715 5.27433 GPRESSAVG: 515000 8.06502 51.6154 -10.0239 51.3846 -1.31298 1.13324 -10.2453 0.977979 5.45045 TIMING: 515000 CPU: 1353.94, 0.00261472/step Wall: 1353.94, 0.00261472/step, 6.88906 hours remaining, 207.664062 MB of memory in use. ENERGY: 515000 613.7477 1888.5260 1868.2473 99.8840 -212922.6044 18405.2185 0.0000 0.0000 34836.3020 -155210.6790 301.5805 -190046.9809 -155111.4860 300.5132 166.1366 197.2385 563178.4047 3.9868 4.0675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 515000 PRESSURE: 516000 308.81 17.1627 110.776 17.1629 -43.9341 19.5012 110.776 19.5003 39.5218 GPRESSURE: 516000 302.357 30.5048 58.8567 -29.3927 36.2569 -20.2176 134.174 10.8585 74.277 PRESSAVG: 516000 22.7516 4.80711 -4.65618 4.80714 -13.5148 2.35795 -4.65619 2.35798 -7.49212 GPRESSAVG: 516000 22.3821 4.47106 -4.74612 4.50917 -13.3659 2.37665 -4.79563 2.57911 -7.52409 TIMING: 516000 CPU: 1356.54, 0.00260015/step Wall: 1356.54, 0.00260015/step, 6.84996 hours remaining, 207.664062 MB of memory in use. ENERGY: 516000 623.3641 1881.7968 1869.8773 105.6408 -212708.6083 18200.8332 0.0000 0.0000 34567.2000 -155459.8960 299.2509 -190027.0961 -155367.3589 300.1140 101.4658 137.6303 562414.8605 0.5816 0.4973 LDB: ============= START OF LOAD BALANCING ============== 1360.68 LDB: ============== END OF LOAD BALANCING =============== 1360.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1360.68 LDB: ============= START OF LOAD BALANCING ============== 1360.94 LDB: Largest compute 5787 load 0.021917 is 18.3% of average load 0.120094 LDB: Average compute 0.001358 is 1.1% of average load 0.120094 LDB: TIME 1360.95 LOAD: AVG 0.120094 MAX 0.172287 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.434 MB LDB: TIME 1360.95 LOAD: AVG 0.120094 MAX 0.172287 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: TIME 1360.95 LOAD: AVG 0.120094 MAX 0.172287 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: ============== END OF LOAD BALANCING =============== 1360.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1360.95 PRESSURE: 517000 -182.608 35.585 -133.574 35.5853 -231.292 33.9585 -133.574 33.9597 -287.257 GPRESSURE: 517000 -135.721 60.1185 -84.7116 4.80876 -228.353 -27.3959 -157.581 107.408 -243.254 PRESSAVG: 517000 -23.4262 -29.265 -11.4226 -29.2649 16.7541 -24.8451 -11.4226 -24.8451 3.69749 GPRESSAVG: 517000 -23.2571 -29.0086 -11.2634 -29.5034 16.9392 -24.9469 -11.4609 -24.7768 3.33728 TIMING: 517000 CPU: 1359.14, 0.00260845/step Wall: 1359.14, 0.00260845/step, 6.87109 hours remaining, 208.691406 MB of memory in use. ENERGY: 517000 705.8162 1850.6524 1867.1561 113.5732 -212656.6336 18085.7674 0.0000 0.0000 34486.1876 -155547.4807 298.5496 -190033.6683 -155448.8757 300.2310 -233.7191 -202.4428 563706.3362 -0.9915 -0.9935 PRESSURE: 518000 102.314 173.536 -14.9879 173.536 18.1839 228.457 -14.9882 228.457 -168.222 GPRESSURE: 518000 136.551 155.365 -5.98802 132.436 31.8376 249.224 -52.1222 199.377 -113.723 PRESSAVG: 518000 -11.7132 -37.1748 -1.23819 -37.1748 -19.5442 6.43409 -1.23824 6.43403 20.5046 GPRESSAVG: 518000 -11.873 -37.3029 -1.69588 -37.3226 -19.4462 6.47907 -0.830464 6.44174 20.4321 TIMING: 518000 CPU: 1361.74, 0.00259461/step Wall: 1361.74, 0.00259461/step, 6.83392 hours remaining, 208.691406 MB of memory in use. ENERGY: 518000 635.8378 1967.6342 1876.9660 100.0050 -212607.9735 18035.8326 0.0000 0.0000 34573.8488 -155417.8490 299.3085 -189991.6979 -155322.7764 299.8390 -15.9078 18.2220 561580.6389 -3.5842 -3.6290 PRESSURE: 519000 255.921 -145.416 9.13614 -145.416 319.176 -70.7682 9.13645 -70.7693 312.801 GPRESSURE: 519000 303.21 -163.246 87.2149 -153.737 349.209 -165.204 -24.4922 -83.8722 336.719 PRESSAVG: 519000 -14.5928 -7.86061 4.74569 -7.86061 22.213 -1.30036 4.7457 -1.30036 5.16685 GPRESSAVG: 519000 -14.7432 -7.83086 4.86504 -8.08902 22.1483 -1.23794 4.42767 -1.39387 5.43008 TIMING: 519000 CPU: 1364.33, 0.00258742/step Wall: 1364.33, 0.00258742/step, 6.81426 hours remaining, 208.691406 MB of memory in use. ENERGY: 519000 608.3237 1872.8902 1863.5912 103.2428 -213028.5941 18612.6125 0.0000 0.0000 34592.9910 -155374.9427 299.4742 -189967.9337 -155277.1806 299.8408 295.9659 329.7127 562435.8286 4.2624 4.2784 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 520000 WRITING COORDINATES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 520000 109.328 3.49506 -17.0608 3.49458 -25.4203 95.089 -17.0594 95.0891 20.4673 GPRESSURE: 520000 151.214 49.7767 -37.7314 -13.9129 7.73988 68.4684 52.6383 106.624 48.4879 PRESSAVG: 520000 -20.9859 3.00749 1.16826 3.0075 51.5859 -6.88413 1.1683 -6.88415 -29.3019 GPRESSAVG: 520000 -20.5872 3.2014 0.72375 3.54554 51.5134 -6.96424 1.22822 -6.60605 -29.4113 TIMING: 520000 CPU: 1367.03, 0.00270665/step Wall: 1367.03, 0.00270665/step, 7.12751 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520000 630.3733 1908.4462 1860.0927 104.4552 -212781.0775 18182.2200 0.0000 0.0000 34635.2697 -155460.2203 299.8402 -190095.4900 -155363.9934 300.1642 34.7916 69.1471 561929.9244 0.4327 0.5050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 520000 LDB: ============= START OF LOAD BALANCING ============== 1371.18 LDB: ============== END OF LOAD BALANCING =============== 1371.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1371.18 LDB: ============= START OF LOAD BALANCING ============== 1371.44 LDB: Largest compute 5787 load 0.020926 is 17.4% of average load 0.120149 LDB: Average compute 0.001355 is 1.1% of average load 0.120149 LDB: TIME 1371.44 LOAD: AVG 0.120149 MAX 0.173604 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 1371.44 LOAD: AVG 0.120149 MAX 0.173604 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 1371.44 LOAD: AVG 0.120149 MAX 0.173604 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: ============== END OF LOAD BALANCING =============== 1371.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1371.45 PRESSURE: 521000 -40.5641 -5.83461 78.333 -5.83411 -3.24558 19.373 78.3335 19.3716 -56.0305 GPRESSURE: 521000 31.49 51.9085 32.1469 -12.6857 47.5176 105.652 35.3032 35.6931 -75.8564 PRESSAVG: 521000 -22.1185 -20.2494 2.90486 -20.2494 20.5467 -28.5744 2.90486 -28.5744 9.25988 GPRESSAVG: 521000 -22.0936 -20.7281 4.12659 -20.5836 20.7261 -28.0099 2.66706 -28.8101 9.07521 TIMING: 521000 CPU: 1369.65, 0.00261342/step Wall: 1369.65, 0.00261342/step, 6.88128 hours remaining, 207.335938 MB of memory in use. ENERGY: 521000 628.9712 1862.9043 1868.1817 119.7098 -212821.0478 18068.8454 0.0000 0.0000 34717.5283 -155554.9071 300.5523 -190272.4355 -155456.6006 300.1247 -33.2801 1.0504 562343.4059 2.5627 2.5692 PRESSURE: 522000 208.174 134.098 -56.1074 134.098 121.944 206.735 -56.1065 206.737 -53.6372 GPRESSURE: 522000 208.252 132.673 -49.1321 175.592 173.347 265.348 -43.4134 144.028 -12.3297 PRESSAVG: 522000 -22.0534 19.8753 -7.49399 19.8753 27.3151 14.9051 -7.49395 14.9051 -1.66307 GPRESSAVG: 522000 -22.2031 19.7189 -7.88276 19.9441 27.1839 14.6434 -7.16395 14.9754 -1.58698 TIMING: 522000 CPU: 1372.24, 0.00259481/step Wall: 1372.24, 0.00259481/step, 6.83155 hours remaining, 207.335938 MB of memory in use. ENERGY: 522000 630.5064 1877.8706 1871.2468 102.5302 -212984.3304 18289.2319 0.0000 0.0000 34420.6633 -155792.2812 297.9823 -190212.9445 -155694.2136 299.3265 92.1602 123.0897 561837.2154 1.1995 1.1313 PRESSURE: 523000 236.71 -25.4011 -43.8574 -25.4021 224.714 118.493 -43.8578 118.493 195.042 GPRESSURE: 523000 243.441 -9.79436 -134.388 65.2846 286.708 148.546 -1.41914 135.784 234.471 PRESSAVG: 523000 -7.84225 -7.279 -11.5731 -7.27905 11.5741 17.7592 -11.5731 17.7592 5.44235 GPRESSAVG: 523000 -7.91789 -6.86234 -11.683 -7.14086 11.7878 17.6655 -11.7683 17.3427 5.45356 TIMING: 523000 CPU: 1374.83, 0.00258583/step Wall: 1374.83, 0.00258583/step, 6.80721 hours remaining, 207.335938 MB of memory in use. ENERGY: 523000 603.7702 1920.6105 1878.2949 107.9602 -213065.3966 18424.9356 0.0000 0.0000 34479.7368 -155650.0883 298.4937 -190129.8252 -155557.2692 299.1556 218.8218 254.8732 559656.3077 3.0581 3.1078 PRESSURE: 524000 92.7641 -76.1516 121.548 -76.1519 8.69082 30.2916 121.547 30.2912 7.79174 GPRESSURE: 524000 149.057 -73.6928 139.252 -38.6576 4.86484 11.3931 94.0493 55.9026 48.9276 PRESSAVG: 524000 -11.9857 21.901 24.6717 21.901 10.9119 12.0308 24.6717 12.0308 5.66486 GPRESSAVG: 524000 -11.9009 21.9187 24.9291 21.4966 10.7321 12.14 24.7576 12.3191 5.80673 TIMING: 524000 CPU: 1377.42, 0.00259102/step Wall: 1377.42, 0.00259102/step, 6.82015 hours remaining, 207.335938 MB of memory in use. ENERGY: 524000 642.6646 1868.2711 1861.9918 100.7435 -213173.8630 18349.3362 0.0000 0.0000 34509.4431 -155841.4126 298.7509 -190350.8558 -155743.9593 298.6990 36.4156 67.6166 563174.2089 1.5304 1.5460 LDB: ============= START OF LOAD BALANCING ============== 1381.56 LDB: ============== END OF LOAD BALANCING =============== 1381.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1381.56 LDB: ============= START OF LOAD BALANCING ============== 1381.82 LDB: Largest compute 5787 load 0.021892 is 18.2% of average load 0.120093 LDB: Average compute 0.001361 is 1.1% of average load 0.120093 LDB: TIME 1381.83 LOAD: AVG 0.120093 MAX 0.172753 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.977 MB LDB: TIME 1381.83 LOAD: AVG 0.120093 MAX 0.172753 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.18 MB LDB: TIME 1381.83 LOAD: AVG 0.120093 MAX 0.172753 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1381.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1381.83 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 525000 WRITING COORDINATES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 525000 -227.144 -25.8421 38.5405 -25.8417 16.6084 95.2136 38.5408 95.2142 54.6253 GPRESSURE: 525000 -193.294 -47.5495 29.4642 -52.6719 100.378 41.8731 47.3746 80.5091 24.419 PRESSAVG: 525000 5.26906 -1.39658 0.280549 -1.39661 8.04695 -18.7784 0.280573 -18.7784 -22.2425 GPRESSAVG: 525000 5.20195 -1.7914 0.00690461 -1.35968 8.14544 -19.0004 0.623061 -18.4252 -22.4477 TIMING: 525000 CPU: 1380.04, 0.00262742/step Wall: 1380.04, 0.00262742/step, 6.91524 hours remaining, 209.011719 MB of memory in use. ENERGY: 525000 674.2117 1859.0778 1877.2936 107.8427 -213354.5596 18288.9449 0.0000 0.0000 34560.1602 -155987.0286 299.1900 -190547.1888 -155889.9480 298.8833 -51.9702 -22.8323 561780.3452 -2.9755 -3.0334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 525000 PRESSURE: 526000 40.8303 -30.3273 -63.7172 -30.3279 213.227 28.0376 -63.7176 28.0368 295.315 GPRESSURE: 526000 81.2161 19.7607 40.1618 -55.4748 252.554 27.92 -187.668 43.2321 317.608 PRESSAVG: 526000 -42.1432 10.8788 1.12893 10.8788 18.6699 11.7569 1.12894 11.7569 29.071 GPRESSAVG: 526000 -41.9168 10.9375 0.668638 11.4007 18.7004 12.2148 0.922936 11.6861 29.1741 TIMING: 526000 CPU: 1382.65, 0.00260049/step Wall: 1382.65, 0.00260049/step, 6.84362 hours remaining, 209.011719 MB of memory in use. ENERGY: 526000 623.5726 1891.4663 1869.4394 117.6452 -212919.2869 18415.1957 0.0000 0.0000 34570.5353 -155431.4325 299.2798 -190001.9678 -155333.5873 298.9777 183.1244 217.1263 562101.8594 1.8659 1.9859 PRESSURE: 527000 -530.296 -46.2266 10.7441 -46.226 -92.7109 -25.7408 10.7449 -25.7409 -31.3089 GPRESSURE: 527000 -446.43 -38.3765 -2.46759 -44.0205 -94.2179 -67.21 -44.7116 0.324017 -14.6867 PRESSAVG: 527000 -10.7669 12.6543 11.9599 12.6543 9.2074 10.4922 11.9599 10.4922 13.8921 GPRESSAVG: 527000 -10.8102 12.6094 12.0881 12.1376 9.02412 10.1458 11.8323 10.36 14.0662 TIMING: 527000 CPU: 1385.23, 0.00258844/step Wall: 1385.23, 0.00258844/step, 6.81118 hours remaining, 209.011719 MB of memory in use. ENERGY: 527000 618.5100 1963.7181 1864.4490 95.6871 -212237.9946 17743.6481 0.0000 0.0000 34638.9637 -155313.0185 299.8722 -189951.9822 -155216.1652 300.2818 -218.1053 -185.1115 562555.0575 4.1109 4.0934 PRESSURE: 528000 -147.141 -118.79 19.9061 -118.791 -80.4556 39.7547 19.9051 39.7533 -176.805 GPRESSURE: 528000 -177.444 -142.265 57.2124 -40.299 -29.5925 99.0136 -10.5533 21.2999 -93.5417 PRESSAVG: 528000 8.79076 6.43042 -7.47284 6.43044 30.6142 -2.08686 -7.47281 -2.08686 -25.7991 GPRESSAVG: 528000 8.86942 6.98203 -7.23913 6.47455 30.5373 -1.87154 -7.17248 -1.70422 -25.7631 TIMING: 528000 CPU: 1387.83, 0.00259289/step Wall: 1387.83, 0.00259289/step, 6.82218 hours remaining, 209.011719 MB of memory in use. ENERGY: 528000 623.4457 1856.2153 1868.4162 111.6461 -212712.5731 18026.8459 0.0000 0.0000 34728.6811 -155497.3228 300.6489 -190226.0039 -155401.3195 300.4787 -134.8005 -100.1928 561960.9423 4.5353 4.5479 LDB: ============= START OF LOAD BALANCING ============== 1391.97 LDB: ============== END OF LOAD BALANCING =============== 1391.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1391.97 LDB: ============= START OF LOAD BALANCING ============== 1392.23 LDB: Largest compute 5787 load 0.021253 is 17.7% of average load 0.120102 LDB: Average compute 0.001358 is 1.1% of average load 0.120102 LDB: TIME 1392.23 LOAD: AVG 0.120102 MAX 0.174686 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.664 MB LDB: TIME 1392.23 LOAD: AVG 0.120102 MAX 0.174686 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.867 MB LDB: TIME 1392.23 LOAD: AVG 0.120102 MAX 0.174686 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.867 MB LDB: ============== END OF LOAD BALANCING =============== 1392.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1392.24 PRESSURE: 529000 69.3821 -122.597 95.4614 -122.597 -403.293 88.382 95.461 88.3806 57.2312 GPRESSURE: 529000 84.4448 -157.669 75.2444 -152.965 -343.675 162.322 63.2392 97.1487 82.3887 PRESSAVG: 529000 37.6264 21.8187 -25.9608 21.8188 16.2518 -4.43907 -25.9608 -4.43904 -46.207 GPRESSAVG: 529000 37.6542 21.4171 -25.8085 21.7749 16.3617 -4.72937 -26.3601 -4.62685 -46.2023 TIMING: 529000 CPU: 1390.43, 0.00260471/step Wall: 1390.43, 0.00260471/step, 6.85255 hours remaining, 207.921875 MB of memory in use. ENERGY: 529000 604.8857 1876.7463 1862.9063 100.5435 -213097.3035 18037.1156 0.0000 0.0000 34619.4180 -155995.6879 299.7030 -190615.1060 -155895.4836 298.9774 -92.2266 -58.9472 561818.9923 2.5570 2.6045 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 530000 WRITING COORDINATES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 530000 -428.236 -83.9163 55.9079 -83.915 29.1199 82.8416 55.9072 82.842 -59.328 GPRESSURE: 530000 -400.454 -54.4952 51.848 -85.1399 58.3922 73.4744 99.182 -8.05934 -11.5348 PRESSAVG: 530000 12.2429 7.68477 0.0394362 7.68473 9.76648 38.0373 0.0394436 38.0373 -0.749424 GPRESSAVG: 530000 12.1439 7.55276 0.104804 7.78604 9.64611 38.0152 0.081865 37.8202 -0.72136 TIMING: 530000 CPU: 1393.04, 0.00260371/step Wall: 1393.04, 0.00260371/step, 6.8492 hours remaining, 208.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530000 618.4395 1908.9033 1858.5108 99.9391 -212922.5711 17949.0925 0.0000 0.0000 34598.2088 -155889.4771 299.5194 -190487.6859 -155790.6971 298.8492 -152.8148 -117.8654 562200.9318 7.0867 7.0229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 530000 PRESSURE: 531000 -75.0986 182.152 11.4361 182.152 -211.066 96.3009 11.4357 96.299 -66.9121 GPRESSURE: 531000 -70.872 149.862 -1.87364 214.605 -132.405 69.1078 26.6766 129.711 -43.2553 PRESSAVG: 531000 -33.3794 0.604039 -5.49738 0.604005 0.256446 9.21582 -5.49739 9.2158 39.1629 GPRESSAVG: 531000 -33.0099 0.692072 -5.35463 0.620514 0.0748704 9.58123 -5.52242 9.12992 39.0299 TIMING: 531000 CPU: 1395.63, 0.00259924/step Wall: 1395.63, 0.00259924/step, 6.83673 hours remaining, 208.046875 MB of memory in use. ENERGY: 531000 643.5053 1870.0014 1853.9124 99.1124 -212839.2123 18050.2085 0.0000 0.0000 34739.2561 -155583.2161 300.7404 -190322.4722 -155484.9425 299.3181 -117.6923 -82.1774 563722.5232 2.0133 2.0316 PRESSURE: 532000 -347.082 -73.4861 21.3133 -73.486 -171.063 62.1984 21.3136 62.1988 -243.954 GPRESSURE: 532000 -339.518 -77.4459 179.042 -60.0356 -152.526 39.7223 -74.6502 96.5445 -172.23 PRESSAVG: 532000 21.6781 -2.7386 -3.78053 -2.73861 -32.1306 -25.8972 -3.78052 -25.8972 8.86315 GPRESSAVG: 532000 21.5814 -2.80773 -3.36228 -2.64926 -31.9286 -26.5299 -3.7061 -25.8702 8.94144 TIMING: 532000 CPU: 1398.22, 0.00259021/step Wall: 1398.22, 0.00259021/step, 6.81224 hours remaining, 208.046875 MB of memory in use. ENERGY: 532000 632.7699 1918.9211 1834.4761 105.3503 -212855.9468 18062.5455 0.0000 0.0000 34727.5857 -155574.2981 300.6394 -190301.8838 -155477.0225 299.6970 -254.0329 -221.4248 564971.0536 -0.5298 -0.4686 LDB: ============= START OF LOAD BALANCING ============== 1402.37 LDB: ============== END OF LOAD BALANCING =============== 1402.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1402.37 LDB: ============= START OF LOAD BALANCING ============== 1402.63 LDB: Largest compute 5787 load 0.020279 is 16.9% of average load 0.120040 LDB: Average compute 0.001358 is 1.1% of average load 0.120040 LDB: TIME 1402.63 LOAD: AVG 0.12004 MAX 0.173112 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.098 MB LDB: TIME 1402.63 LOAD: AVG 0.12004 MAX 0.173112 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.301 MB LDB: TIME 1402.63 LOAD: AVG 0.12004 MAX 0.173112 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.301 MB LDB: ============== END OF LOAD BALANCING =============== 1402.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1402.64 PRESSURE: 533000 -32.6334 201.38 -157.087 201.38 41.093 -113.797 -157.086 -113.797 -37.5678 GPRESSURE: 533000 -34.4924 207.057 -103.749 205.267 78.2999 -152.107 -121 -69.3805 10.1203 PRESSAVG: 533000 7.07105 11.6331 8.87589 11.6332 14.7168 1.49584 8.87589 1.49586 -19.5186 GPRESSAVG: 533000 6.90275 11.6132 8.34682 11.3495 14.8613 1.5977 9.20615 1.14701 -19.4094 TIMING: 533000 CPU: 1400.83, 0.0026062/step Wall: 1400.83, 0.0026062/step, 6.85357 hours remaining, 207.523438 MB of memory in use. ENERGY: 533000 637.6316 1884.9476 1888.1838 103.2577 -212917.9768 18176.5474 0.0000 0.0000 34369.1278 -155858.2809 297.5362 -190227.4087 -155759.3595 299.1569 -9.7028 17.9759 561562.7088 0.7564 0.7849 PRESSURE: 534000 48.1737 19.9447 -89.8746 19.9445 170.754 -87.2941 -89.8741 -87.2955 -16.4541 GPRESSURE: 534000 166.971 -3.62131 -93.4792 103.888 156.852 -47.1123 -65.8295 -114.827 -3.48403 PRESSAVG: 534000 9.86669 -12.7251 26.7273 -12.7251 23.2953 15.5934 26.7273 15.5934 1.11639 GPRESSAVG: 534000 9.66457 -12.8274 26.8843 -12.4523 23.26 16.0587 26.4806 16.0216 1.22385 TIMING: 534000 CPU: 1403.42, 0.00259203/step Wall: 1403.42, 0.00259203/step, 6.8156 hours remaining, 207.722656 MB of memory in use. ENERGY: 534000 677.3244 1819.3826 1881.6961 117.6935 -213795.6583 18612.0062 0.0000 0.0000 34713.6126 -155973.9429 300.5184 -190687.5555 -155876.5346 299.0194 67.4911 106.7795 562042.6076 11.4261 11.3828 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 535000 WRITING COORDINATES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 535000 270.967 99.9268 -116.595 99.9252 47.9737 -29.6791 -116.594 -29.679 51.788 GPRESSURE: 535000 327.32 58.662 -102.014 23.1913 73.4609 -13.2908 -138.797 5.95968 84.2145 PRESSAVG: 535000 -6.41006 40.1609 -9.88937 40.1609 15.5822 29.6486 -9.8894 29.6485 10.7689 GPRESSAVG: 535000 -6.11676 40.6753 -10.2604 39.929 15.3852 29.1915 -10.0814 29.2341 10.4812 TIMING: 535000 CPU: 1407.01, 0.00359103/step Wall: 1407.01, 0.00359103/step, 9.44141 hours remaining, 207.722656 MB of memory in use. ENERGY: 535000 657.7437 1864.3718 1890.6372 105.5592 -213154.9462 18422.8527 0.0000 0.0000 34515.8664 -155697.9153 298.8065 -190213.7817 -155599.2546 298.7302 123.5761 161.6651 563888.9564 6.6470 6.5832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 535000 PRESSURE: 536000 -13.0961 -72.3274 -8.13673 -72.3274 -65.0018 49.4158 -8.13792 49.4166 262.664 GPRESSURE: 536000 66.979 -142.135 -146.865 17.7382 -28.4454 34.9922 86.3187 45.9862 227.374 PRESSAVG: 536000 -30.6679 -21.8402 0.587308 -21.8403 5.30592 53.2293 0.587288 53.2293 28.3675 GPRESSAVG: 536000 -30.8204 -22.4013 0.809178 -22.0671 5.3662 53.3731 0.766887 53.5143 28.323 TIMING: 536000 CPU: 1409.6, 0.00258732/step Wall: 1409.6, 0.00258732/step, 6.80178 hours remaining, 207.722656 MB of memory in use. ENERGY: 536000 610.7511 1876.5874 1869.9229 97.0853 -213074.3147 18432.9283 0.0000 0.0000 34617.2249 -155569.8149 299.6840 -190187.0398 -155478.5705 298.6826 61.5220 88.6358 563401.4296 1.0018 0.9563 LDB: ============= START OF LOAD BALANCING ============== 1413.74 LDB: ============== END OF LOAD BALANCING =============== 1413.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1413.74 LDB: ============= START OF LOAD BALANCING ============== 1414 LDB: Largest compute 5787 load 0.020956 is 17.4% of average load 0.120109 LDB: Average compute 0.001360 is 1.1% of average load 0.120109 LDB: TIME 1414.01 LOAD: AVG 0.120109 MAX 0.171862 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.004 MB LDB: TIME 1414.01 LOAD: AVG 0.120109 MAX 0.171862 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: TIME 1414.01 LOAD: AVG 0.120109 MAX 0.171862 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: ============== END OF LOAD BALANCING =============== 1414.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1414.01 PRESSURE: 537000 -2.56865 155.281 147.663 155.281 8.04941 24.3838 147.664 24.3834 -105.129 GPRESSURE: 537000 22.5325 55.2992 93.8092 229.576 -1.78819 23.6732 196.866 33.6961 -19.266 PRESSAVG: 537000 5.67772 23.1527 -11.0422 23.1527 20.6741 2.82333 -11.0422 2.82334 -19.7694 GPRESSAVG: 537000 5.61729 23.5238 -11.0663 23.0015 20.4023 2.74652 -11.3308 2.63404 -19.5867 TIMING: 537000 CPU: 1412.2, 0.00260131/step Wall: 1412.2, 0.00260131/step, 6.83784 hours remaining, 206.437500 MB of memory in use. ENERGY: 537000 640.3311 1845.6912 1885.3911 99.0140 -212357.3010 17983.0962 0.0000 0.0000 34210.7608 -155693.0165 296.1652 -189903.7774 -155604.7090 298.9515 -33.2162 0.4928 562749.6851 2.1941 2.1443 PRESSURE: 538000 -25.3993 76.9333 46.4417 76.9322 -93.7093 104.53 46.44 104.53 -190.516 GPRESSURE: 538000 -50.2802 91.8232 3.5092 90.1323 -43.9819 121.122 73.8316 110.209 -118.538 PRESSAVG: 538000 -13.8466 15.3472 12.1099 15.3472 34.8762 -7.24517 12.1099 -7.24519 -14.1322 GPRESSAVG: 538000 -13.7682 15.2365 11.8623 15.3796 35.1763 -7.6293 12.1354 -6.96289 -14.3654 TIMING: 538000 CPU: 1414.79, 0.00259159/step Wall: 1414.79, 0.00259159/step, 6.81157 hours remaining, 206.437500 MB of memory in use. ENERGY: 538000 640.8945 1839.4780 1845.7933 99.8494 -213067.9888 18011.4470 0.0000 0.0000 34627.4384 -156003.0882 299.7724 -190630.5265 -155905.5364 298.2900 -103.2083 -70.9334 560900.7203 2.2991 2.3475 PRESSURE: 539000 92.848 -48.3597 158.599 -48.3595 -191.99 -76.6604 158.599 -76.6601 75.4991 GPRESSURE: 539000 111.215 -41.6598 228.278 -123.989 -151.799 -63.5597 56.4834 -186.646 120.351 PRESSAVG: 539000 18.4174 20.2675 15.7112 20.2675 -38.386 -14.7655 15.7112 -14.7655 25.5782 GPRESSAVG: 539000 18.2918 20.5565 15.7167 20.1249 -38.2928 -14.6566 15.9754 -14.569 25.8338 TIMING: 539000 CPU: 1417.38, 0.00258921/step Wall: 1417.38, 0.00258921/step, 6.80459 hours remaining, 206.437500 MB of memory in use. ENERGY: 539000 675.4975 1863.8814 1891.2686 112.1125 -213704.4937 18384.7994 0.0000 0.0000 34500.1214 -156276.8128 298.6702 -190776.9342 -156177.8129 298.0019 -7.8811 26.5889 561224.1894 1.8699 1.9443 PRESSURE: 540000 -300.863 -21.4826 -68.0846 -21.4814 -414.157 -13.5616 -68.0842 -13.5612 22.9948 GPRESSURE: 540000 -287.051 -49.0631 -70.3381 -0.137351 -381.536 -78.4089 -29.2947 50.7069 75.3282 PRESSAVG: 540000 -8.58495 -13.7391 23.3622 -13.7391 38.0081 10.2698 23.3622 10.2698 -9.12733 GPRESSAVG: 540000 -8.58589 -13.8648 23.5861 -13.8207 38.1064 10.6262 22.7795 9.92223 -8.89024 TIMING: 540000 CPU: 1419.97, 0.00258475/step Wall: 1419.97, 0.00258475/step, 6.79215 hours remaining, 206.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540000 623.1457 1874.7486 1865.1424 101.5017 -212838.4745 17823.2985 0.0000 0.0000 34368.4489 -156182.1888 297.5303 -190550.6377 -156088.0834 297.8455 -230.6751 -197.7528 562813.7048 6.7653 6.8767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 540000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 540000 WRITING COORDINATES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1424.13 LDB: ============== END OF LOAD BALANCING =============== 1424.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1424.13 LDB: ============= START OF LOAD BALANCING ============== 1424.39 LDB: Largest compute 5787 load 0.020890 is 17.4% of average load 0.120167 LDB: Average compute 0.001360 is 1.1% of average load 0.120167 LDB: TIME 1424.39 LOAD: AVG 0.120167 MAX 0.171488 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.723 MB LDB: TIME 1424.39 LOAD: AVG 0.120167 MAX 0.171488 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: TIME 1424.39 LOAD: AVG 0.120167 MAX 0.171488 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1424.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1424.4 PRESSURE: 541000 -32.7462 47.1884 -79.8083 47.1871 -54.283 -69.4742 -79.8074 -69.4727 53.5562 GPRESSURE: 541000 -2.65594 7.31334 -22.5225 -45.8642 -30.3233 -51.4722 -52.5899 -51.1667 93.1723 PRESSAVG: 541000 0.996874 -20.3459 4.96038 -20.3459 0.474007 1.05292 4.96041 1.05288 -4.93013 GPRESSAVG: 541000 1.1525 -20.7783 4.73825 -20.4102 0.236891 0.983041 5.22372 0.879936 -5.10468 TIMING: 541000 CPU: 1422.59, 0.00262374/step Wall: 1422.59, 0.00262374/step, 6.89388 hours remaining, 206.953125 MB of memory in use. ENERGY: 541000 622.5563 1936.5429 1873.0962 104.9545 -213134.3372 18295.5955 0.0000 0.0000 34707.8925 -155593.6993 300.4689 -190301.5918 -155496.4773 298.5040 -11.1577 20.0644 562097.0818 -1.1531 -1.2384 PRESSURE: 542000 -75.8828 -93.1011 127.618 -93.1009 -128.342 -58.1045 127.617 -58.1047 100.83 GPRESSURE: 542000 -52.1745 -103.547 35.7596 -151.381 -80.1014 58.333 141.569 -119.707 134.57 PRESSAVG: 542000 -39.0241 3.85393 0.588526 3.85394 15.1477 4.61213 0.588524 4.61216 -0.79453 GPRESSAVG: 542000 -38.8289 3.32419 0.948184 3.97509 15.1673 4.49681 0.285581 5.10105 -0.927189 TIMING: 542000 CPU: 1425.18, 0.00258735/step Wall: 1425.18, 0.00258735/step, 6.79755 hours remaining, 207.152344 MB of memory in use. ENERGY: 542000 656.9936 1896.0182 1850.3996 110.3233 -213187.0372 18283.0691 0.0000 0.0000 34431.8441 -155958.3892 298.0791 -190390.2333 -155860.0142 299.2682 -34.4651 0.7647 563125.0414 -8.2237 -8.1963 PRESSURE: 543000 -66.0648 -27.817 32.5566 -27.8167 -14.5973 21.1104 32.5561 21.1101 -93.3156 GPRESSURE: 543000 -36.207 -82.4263 45.2618 36.3787 27.8255 5.8576 59.3094 -42.3127 -77.1751 PRESSAVG: 543000 -11.9295 6.31894 31.8207 6.3189 -25.7678 -3.56425 31.8206 -3.5642 41.9684 GPRESSAVG: 543000 -12.0277 6.30148 31.7643 6.58263 -25.7321 -3.6267 32.1434 -3.56967 42.0593 TIMING: 543000 CPU: 1427.76, 0.00258553/step Wall: 1427.76, 0.00258553/step, 6.79204 hours remaining, 207.152344 MB of memory in use. ENERGY: 543000 637.3827 1898.5034 1840.9092 96.1678 -213035.6177 18153.0740 0.0000 0.0000 34527.2789 -155882.3018 298.9053 -190409.5807 -155786.3579 298.8298 -57.9926 -28.5189 562092.1087 1.4237 1.4332 PRESSURE: 544000 -158.195 -16.726 102.827 -16.7264 36.388 -1.78932 102.826 -1.78965 -60.9248 GPRESSURE: 544000 -60.5935 -3.96134 110.659 17.0884 63.8295 -90.9898 87.0846 72.4167 -63.789 PRESSAVG: 544000 -10.4025 20.5944 20.6867 20.5944 10.3598 25.0434 20.6867 25.0434 11.4572 GPRESSAVG: 544000 -10.6523 21.0568 20.8781 20.3241 10.835 24.8646 20.4781 24.9809 11.1747 TIMING: 544000 CPU: 1430.36, 0.00259176/step Wall: 1430.36, 0.00259176/step, 6.8077 hours remaining, 207.152344 MB of memory in use. ENERGY: 544000 625.6520 1846.6953 1864.1177 109.1356 -212519.4064 17976.0565 0.0000 0.0000 34535.6200 -155562.1293 298.9775 -190097.7493 -155468.5283 299.1715 -60.9107 -20.1843 561641.3244 3.8048 3.7858 LDB: ============= START OF LOAD BALANCING ============== 1434.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1434.5 LDB: =============== DONE WITH MIGRATION ================ 1434.5 LDB: ============= START OF LOAD BALANCING ============== 1434.76 LDB: Largest compute 5787 load 0.021852 is 18.2% of average load 0.120130 LDB: Average compute 0.001362 is 1.1% of average load 0.120130 LDB: TIME 1434.76 LOAD: AVG 0.12013 MAX 0.170625 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.664 MB LDB: TIME 1434.76 LOAD: AVG 0.12013 MAX 0.170625 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.867 MB LDB: TIME 1434.76 LOAD: AVG 0.12013 MAX 0.170625 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1434.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1434.77 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 545000 WRITING COORDINATES TO RESTART FILE AT STEP 545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 545000 124.495 17.0339 -17.4448 17.0327 57.1115 -36.569 -17.4457 -36.5686 10.5524 GPRESSURE: 545000 175.158 -59.1538 16.2452 70.9799 112.345 -9.03892 51.5361 -86.809 4.12193 PRESSAVG: 545000 32.9101 14.6185 -22.6537 14.6184 5.32308 -33.1343 -22.6537 -33.1343 -24.6346 GPRESSAVG: 545000 32.7352 14.9525 -23.0435 14.1207 5.32771 -33.0059 -22.0675 -32.8905 -24.3923 TIMING: 545000 CPU: 1432.97, 0.00261676/step Wall: 1432.97, 0.00261676/step, 6.87263 hours remaining, 209.460938 MB of memory in use. ENERGY: 545000 614.3816 1925.3668 1863.1907 101.2058 -212792.8153 18096.1654 0.0000 0.0000 34672.7277 -155519.7772 300.1645 -190192.5049 -155429.5001 299.7004 64.0530 97.2083 561003.7855 4.5329 4.5569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 545000 PRESSURE: 546000 -36.6442 -10.5697 6.03977 -10.5716 13.6025 21.2997 6.03974 21.3006 -310.685 GPRESSURE: 546000 36.5256 -38.118 40.7865 -2.57386 26.6852 31.6775 -82.1467 37.5762 -288.924 PRESSAVG: 546000 0.62227 13.5784 45.3099 13.5784 15.5402 11.2664 45.3099 11.2665 -12.8741 GPRESSAVG: 546000 0.853577 13.4607 45.2219 13.768 15.1425 11.4271 45.1874 10.663 -12.8263 TIMING: 546000 CPU: 1435.57, 0.0025979/step Wall: 1435.57, 0.0025979/step, 6.82236 hours remaining, 209.460938 MB of memory in use. ENERGY: 546000 637.2401 1838.7729 1852.2487 104.0617 -212723.4563 18008.2953 0.0000 0.0000 34730.5027 -155552.3350 300.6646 -190282.8377 -155453.6209 299.5112 -111.2421 -75.2379 561500.6728 1.0961 1.0566 PRESSURE: 547000 -223.649 -9.13051 173.441 -9.12963 82.0081 -72.9829 173.44 -72.9828 -201.482 GPRESSURE: 547000 -146.265 -0.359689 131.127 -2.0865 39.6813 -63.8456 267.48 -78.8463 -142.039 PRESSAVG: 547000 -5.85612 -5.60376 21.5434 -5.60377 -21.5733 42.7456 21.5434 42.7456 29.0103 GPRESSAVG: 547000 -6.02722 -6.04827 21.8357 -4.4202 -21.5336 42.6666 21.4264 43.2012 28.9803 TIMING: 547000 CPU: 1438.17, 0.00259766/step Wall: 1438.17, 0.00259766/step, 6.82102 hours remaining, 209.460938 MB of memory in use. ENERGY: 547000 618.1640 1854.9157 1858.0810 102.9528 -212492.5143 17914.8554 0.0000 0.0000 34790.9285 -155352.6170 301.1877 -190143.5455 -155254.2110 299.7712 -114.3742 -82.8743 563726.4487 0.5270 0.4732 PRESSURE: 548000 -45.8019 -11.4719 -102.355 -11.4723 -400.347 125.1 -102.355 125.101 -21.6996 GPRESSURE: 548000 -15.1169 3.68819 -84.8423 -79.1644 -362.57 147.879 -132.871 88.7132 12.5782 PRESSAVG: 548000 -17.9987 12.1891 -31.1299 12.189 -15.6721 8.6139 -31.1299 8.61384 16.2529 GPRESSAVG: 548000 -18.0032 12.2083 -30.95 11.7366 -15.6905 8.49674 -31.1944 8.62719 16.2334 TIMING: 548000 CPU: 1440.77, 0.00259688/step Wall: 1440.77, 0.00259688/step, 6.81825 hours remaining, 209.460938 MB of memory in use. ENERGY: 548000 644.6046 1919.3563 1874.4990 122.1095 -212713.5232 17966.5520 0.0000 0.0000 34702.3799 -155484.0218 300.4212 -190186.4017 -155388.7699 300.3825 -155.9494 -121.7028 561231.1330 -5.8060 -5.8201 LDB: ============= START OF LOAD BALANCING ============== 1444.91 LDB: ============== END OF LOAD BALANCING =============== 1444.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1444.91 LDB: ============= START OF LOAD BALANCING ============== 1445.17 LDB: Largest compute 5787 load 0.022742 is 18.9% of average load 0.120045 LDB: Average compute 0.001371 is 1.1% of average load 0.120045 LDB: TIME 1445.17 LOAD: AVG 0.120045 MAX 0.169984 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.039 MB LDB: TIME 1445.17 LOAD: AVG 0.120045 MAX 0.169984 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: TIME 1445.17 LOAD: AVG 0.120045 MAX 0.169984 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1445.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1445.18 PRESSURE: 549000 -244.956 -25.0185 42.617 -25.0191 -122.037 -63.8652 42.6166 -63.8656 11.4565 GPRESSURE: 549000 -235.358 -116.187 -2.9771 16.0054 -78.577 -83.8078 56.1016 -39.4326 48.5092 PRESSAVG: 549000 6.50346 -20.9926 10.5154 -20.9926 8.77383 0.309646 10.5154 0.309655 5.46545 GPRESSAVG: 549000 6.55257 -20.7839 10.2962 -20.7283 8.63117 0.798274 10.1685 0.242271 5.57766 TIMING: 549000 CPU: 1443.37, 0.00260503/step Wall: 1443.37, 0.00260503/step, 6.83893 hours remaining, 208.433594 MB of memory in use. ENERGY: 549000 666.6378 1887.5016 1842.7943 119.1057 -213152.7042 18264.2440 0.0000 0.0000 34457.0215 -155915.3992 298.2971 -190372.4207 -155818.9289 299.6120 -118.5122 -88.4753 563660.3253 6.9142 6.9205 PRESSURE: 550000 22.2114 -48.6834 115.439 -48.683 -341.453 -28.984 115.438 -28.9829 -196.296 GPRESSURE: 550000 64.1688 23.8435 53.8927 -46.7409 -294.491 -91.1285 100.586 89.7767 -194.27 PRESSAVG: 550000 -15.8866 22.0091 8.554 22.009 -28.1217 15.5484 8.554 15.5483 30.1164 GPRESSAVG: 550000 -15.8993 22.3225 8.52783 22.0046 -28.0425 15.3146 8.70289 15.5846 30.0932 TIMING: 550000 CPU: 1445.96, 0.00258977/step Wall: 1445.96, 0.00258977/step, 6.79814 hours remaining, 208.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550000 682.6593 1862.1792 1835.0335 106.1551 -213077.9060 17959.1418 0.0000 0.0000 34673.1564 -155959.5808 300.1682 -190632.7371 -155866.7686 299.0293 -171.8459 -141.5308 560674.3303 -4.6306 -4.6162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 550000 WRITING COORDINATES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 551000 -3.58151 -32.4926 -174.281 -32.4931 75.8027 -15.9903 -174.281 -15.99 -43.7808 GPRESSURE: 551000 25.6352 -57.6698 -196.502 -5.63597 39.8204 -11.0599 -182.934 -9.88764 61.664 PRESSAVG: 551000 10.6954 -12.1067 12.8225 -12.1067 5.51449 -6.78822 12.8225 -6.78818 -11.9655 GPRESSAVG: 551000 10.9725 -11.9892 13.2344 -12.6444 5.37562 -6.90032 11.9156 -6.73905 -12.0578 TIMING: 551000 CPU: 1448.63, 0.00266971/step Wall: 1448.63, 0.00266971/step, 7.00725 hours remaining, 208.757812 MB of memory in use. ENERGY: 551000 635.6137 1845.4831 1870.0544 110.4520 -213127.2464 18214.2737 0.0000 0.0000 34383.3848 -156067.9846 297.6596 -190451.3694 -155968.6440 298.7671 9.4801 42.3732 560980.5318 1.4148 1.4301 PRESSURE: 552000 290.1 -68.5428 -109.057 -68.542 -165.318 -121.816 -109.058 -121.814 -88.5942 GPRESSURE: 552000 320.697 -66.6555 -94.0396 -91.0727 -145.628 -101.892 -139.827 -177.128 -47.3161 PRESSAVG: 552000 28.3617 -27.9729 -2.34497 -27.9729 7.39265 -41.7689 -2.34496 -41.7689 -43.3468 GPRESSAVG: 552000 28.2449 -27.8313 -2.87821 -27.9456 7.74827 -41.7882 -1.55218 -41.7305 -43.4163 TIMING: 552000 CPU: 1451.22, 0.00259363/step Wall: 1451.22, 0.00259363/step, 6.80683 hours remaining, 208.757812 MB of memory in use. ENERGY: 552000 609.1108 1904.6832 1845.5515 112.1753 -213374.9345 18318.8334 0.0000 0.0000 34360.9617 -156223.6186 297.4655 -190584.5803 -156131.2127 297.9960 12.0625 42.5841 561840.1385 -2.5308 -2.4744 LDB: ============= START OF LOAD BALANCING ============== 1455.36 LDB: ============== END OF LOAD BALANCING =============== 1455.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1455.36 LDB: ============= START OF LOAD BALANCING ============== 1455.62 LDB: Largest compute 5787 load 0.021819 is 18.2% of average load 0.120137 LDB: Average compute 0.001363 is 1.1% of average load 0.120137 LDB: TIME 1455.63 LOAD: AVG 0.120137 MAX 0.171647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.152 MB LDB: TIME 1455.63 LOAD: AVG 0.120137 MAX 0.171647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.352 MB LDB: TIME 1455.63 LOAD: AVG 0.120137 MAX 0.171647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.352 MB LDB: ============== END OF LOAD BALANCING =============== 1455.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1455.63 PRESSURE: 553000 -45.5734 61.7565 -145.012 61.7572 -17.0091 114.484 -145.012 114.485 39.3127 GPRESSURE: 553000 21.289 100.139 -77.9728 20.0928 -25.059 62.3767 -137.776 29.9271 79.4673 PRESSAVG: 553000 -11.8034 -17.1705 -7.05316 -17.1704 -15.1018 -23.2198 -7.05315 -23.2198 30.7092 GPRESSAVG: 553000 -11.6982 -17.2518 -6.67061 -16.7963 -15.4267 -23.193 -7.09791 -23.0013 30.8817 TIMING: 553000 CPU: 1453.83, 0.00260175/step Wall: 1453.83, 0.00260175/step, 6.82742 hours remaining, 207.664062 MB of memory in use. ENERGY: 553000 637.2228 1889.0832 1884.4476 108.0202 -213347.0692 18306.2604 0.0000 0.0000 34553.5374 -155968.4975 299.1326 -190522.0349 -155871.9272 298.5108 -7.7566 25.2324 561364.6863 1.2680 1.2522 PRESSURE: 554000 -16.5776 114.081 -189.984 114.081 -207.593 -124.089 -189.984 -124.089 -47.5294 GPRESSURE: 554000 -2.44114 114.498 -139.416 48.7755 -162.952 -146.49 -84.734 -133.116 -14.7355 PRESSAVG: 554000 15.3331 -0.712385 -0.398627 -0.712373 14.0159 13.0204 -0.398631 13.0204 -27.783 GPRESSAVG: 554000 15.4293 -0.398008 -0.0539022 -1.14506 14.0415 13.3521 -0.45052 13.0806 -28.0304 TIMING: 554000 CPU: 1456.42, 0.00259052/step Wall: 1456.42, 0.00259052/step, 6.79723 hours remaining, 207.664062 MB of memory in use. ENERGY: 554000 637.6389 1816.8544 1867.9395 109.1618 -212552.7851 18078.6710 0.0000 0.0000 34508.2319 -155534.2875 298.7404 -190042.5195 -155443.1173 298.9228 -90.5665 -60.0428 564066.3196 0.5220 0.4801 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 555000 WRITING COORDINATES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 555000 -177.156 140.587 -28.2347 140.588 -390.646 -73.3898 -28.234 -73.3895 -183.76 GPRESSURE: 555000 -152.912 97.9552 2.37156 137.363 -397.556 -63.1392 36.533 -84.5508 -94.4168 PRESSAVG: 555000 45.8347 1.04194 -11.0019 1.04191 -10.3342 -28.6695 -11.0019 -28.6695 -31.2979 GPRESSAVG: 555000 45.8077 1.00763 -11.5406 1.52736 -10.0308 -28.7392 -11.5579 -28.9533 -31.2213 TIMING: 555000 CPU: 1459.03, 0.00261402/step Wall: 1459.03, 0.00261402/step, 6.85816 hours remaining, 207.789062 MB of memory in use. ENERGY: 555000 590.3491 1935.9615 1871.9403 109.9668 -212580.1199 17616.6827 0.0000 0.0000 34534.9603 -155920.2592 298.9718 -190455.2195 -155823.1243 299.7939 -250.5205 -214.9617 562522.1421 1.4009 1.5185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 555000 PRESSURE: 556000 71.6609 4.02324 -58.0717 4.02341 11.7978 -54.271 -58.0723 -54.2717 -214.441 GPRESSURE: 556000 56.191 1.73717 -53.5805 -51.9931 86.1341 -75.2489 -54.9016 1.17202 -166.853 PRESSAVG: 556000 1.99463 6.79604 -5.9294 6.79605 -31.1357 1.8739 -5.92946 1.87383 46.9122 GPRESSAVG: 556000 2.09142 6.62046 -6.10589 6.91148 -30.9474 1.38299 -5.46589 2.32072 46.782 TIMING: 556000 CPU: 1461.63, 0.00259558/step Wall: 1461.63, 0.00259558/step, 6.80906 hours remaining, 207.789062 MB of memory in use. ENERGY: 556000 649.2816 1947.2925 1851.3387 102.9541 -213272.2255 18217.3884 0.0000 0.0000 34501.0986 -156002.8716 298.6787 -190503.9702 -155909.9201 298.1623 -43.6608 -8.1759 562241.0346 5.9237 5.9753 LDB: ============= START OF LOAD BALANCING ============== 1465.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1465.77 LDB: =============== DONE WITH MIGRATION ================ 1465.77 LDB: ============= START OF LOAD BALANCING ============== 1466.03 LDB: Largest compute 5787 load 0.022503 is 18.7% of average load 0.120187 LDB: Average compute 0.001360 is 1.1% of average load 0.120187 LDB: TIME 1466.03 LOAD: AVG 0.120187 MAX 0.170326 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.641 MB LDB: TIME 1466.03 LOAD: AVG 0.120187 MAX 0.170326 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.645 MB LDB: TIME 1466.03 LOAD: AVG 0.120187 MAX 0.170326 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.645 MB LDB: ============== END OF LOAD BALANCING =============== 1466.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1466.04 PRESSURE: 557000 246.683 1.48622 -71.7767 1.48675 137.041 51.2118 -71.776 51.2122 -183.251 GPRESSURE: 557000 303.985 -54.1998 -123.35 -29.357 127.479 80.2441 -40.3544 63.9624 -137.224 PRESSAVG: 557000 14.6595 3.67645 -35.6218 3.67645 20.5045 -13.4656 -35.6218 -13.4656 -35.9443 GPRESSAVG: 557000 14.7403 3.47588 -35.7935 3.54769 20.3042 -13.0571 -35.6696 -13.6352 -35.8591 TIMING: 557000 CPU: 1464.23, 0.00260418/step Wall: 1464.23, 0.00260418/step, 6.8309 hours remaining, 207.664062 MB of memory in use. ENERGY: 557000 644.8215 1864.1965 1871.3912 102.2209 -213254.4793 18445.8776 0.0000 0.0000 34346.0264 -155979.9451 297.3362 -190325.9715 -155896.3465 298.4647 66.8242 98.0800 561466.0150 -0.2601 -0.2715 PRESSURE: 558000 -87.1704 -99.0147 185.947 -99.0138 -118.885 164.124 185.947 164.125 66.1968 GPRESSURE: 558000 -41.9997 -91.2118 58.9109 -46.3322 -114.127 199.419 206.921 131.051 115.136 PRESSAVG: 558000 30.5172 12.1884 36.8277 12.1884 -10.6573 6.60331 36.8277 6.60334 -15.7785 GPRESSAVG: 558000 30.4466 12.4718 37.105 12.3203 -10.4185 6.33683 36.5672 6.73404 -15.6534 TIMING: 558000 CPU: 1466.82, 0.00259162/step Wall: 1466.82, 0.00259162/step, 6.79725 hours remaining, 207.664062 MB of memory in use. ENERGY: 558000 635.2276 1887.2732 1856.6578 106.3278 -213187.7582 18243.5704 0.0000 0.0000 34531.6559 -155927.0453 298.9432 -190458.7013 -155836.8014 298.1321 -46.6195 -13.6635 563010.1186 1.3605 1.4582 PRESSURE: 559000 74.0539 35.0453 -12.0403 35.0459 36.2731 -0.170629 -12.0414 -0.170692 12.3808 GPRESSURE: 559000 152.285 21.3915 33.5128 -50.2411 54.3257 -27.799 1.2145 55.6022 19.302 PRESSAVG: 559000 5.38168 -29.7538 26.5756 -29.7538 -12.4546 19.4677 26.5756 19.4678 23.1053 GPRESSAVG: 559000 5.49234 -29.9454 26.3541 -29.8333 -12.3821 19.5109 26.5753 19.5948 22.957 TIMING: 559000 CPU: 1469.41, 0.00259319/step Wall: 1469.41, 0.00259319/step, 6.80063 hours remaining, 207.664062 MB of memory in use. ENERGY: 559000 665.4101 1901.9267 1866.9936 113.5051 -213038.3686 18216.5275 0.0000 0.0000 34477.5471 -155796.4584 298.4748 -190274.0055 -155697.5619 298.6121 40.9026 75.3044 562377.9410 5.3441 5.3558 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 560000 WRITING COORDINATES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 560000 271.492 -143.817 -66.2845 -143.817 -65.3192 -142.325 -66.284 -142.324 -62.9102 GPRESSURE: 560000 296.161 -119.123 -10.6635 -85.5745 -16.8238 -151.883 -154.097 -128.689 -33.6603 PRESSAVG: 560000 -26.8226 -17.953 -13.445 -17.9529 -12.8414 -25.0289 -13.445 -25.0288 8.44181 GPRESSAVG: 560000 -26.7804 -17.7259 -13.0944 -18.1025 -12.8727 -25.0144 -13.4615 -25.68 8.45423 TIMING: 560000 CPU: 1472.02, 0.00260489/step Wall: 1472.02, 0.00260489/step, 6.83059 hours remaining, 207.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560000 609.4821 1844.6034 1846.9235 103.7533 -212896.1149 18111.1363 0.0000 0.0000 34569.0199 -155811.1964 299.2667 -190380.2163 -155717.9113 298.6811 47.7541 81.8922 559988.3015 -10.4074 -10.3996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 560000 LDB: ============= START OF LOAD BALANCING ============== 1476.16 LDB: ============== END OF LOAD BALANCING =============== 1476.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1476.17 LDB: ============= START OF LOAD BALANCING ============== 1476.43 LDB: Largest compute 5787 load 0.021768 is 18.1% of average load 0.120062 LDB: Average compute 0.001357 is 1.1% of average load 0.120062 LDB: TIME 1476.43 LOAD: AVG 0.120062 MAX 0.171759 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.41 MB LDB: TIME 1476.43 LOAD: AVG 0.120062 MAX 0.171759 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.41 MB LDB: TIME 1476.43 LOAD: AVG 0.120062 MAX 0.171759 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.41 MB LDB: ============== END OF LOAD BALANCING =============== 1476.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1476.44 PRESSURE: 561000 -197.493 -121.679 64.6139 -121.68 164.728 -61.0376 64.6141 -61.0377 -134.127 GPRESSURE: 561000 -132.788 -102.606 34.7791 -129.822 193.912 1.54573 15.5315 -60.6176 -126.84 PRESSAVG: 561000 -50.8801 -6.08563 -4.6758 -6.08563 19.7128 -39.6105 -4.67584 -39.6105 27.9528 GPRESSAVG: 561000 -50.8347 -6.07845 -4.53876 -6.04459 19.8011 -39.6123 -4.86341 -39.2455 27.857 TIMING: 561000 CPU: 1474.64, 0.00261606/step Wall: 1474.64, 0.00261606/step, 6.85916 hours remaining, 207.472656 MB of memory in use. ENERGY: 561000 655.2320 1858.4904 1859.3466 117.5412 -212553.6253 18134.3947 0.0000 0.0000 34510.4438 -155418.1765 298.7596 -189928.6202 -155325.1981 299.4047 -55.6308 -21.9053 561683.2445 -1.0715 -1.0589 PRESSURE: 562000 -75.2158 19.9391 58.6183 19.9397 -113.06 -68.0841 58.6191 -68.0857 -74.2781 GPRESSURE: 562000 -70.5656 47.8012 40.3521 59.9711 -12.492 -2.47723 56.2449 -72.8883 -97.4339 PRESSAVG: 562000 0.357911 3.36361 45.9294 3.36364 -3.69506 -23.0876 45.9294 -23.0877 -11.709 GPRESSAVG: 562000 0.154813 3.31915 45.5752 3.40997 -3.64775 -22.6563 46.5874 -23.3219 -11.6403 TIMING: 562000 CPU: 1477.22, 0.00258891/step Wall: 1477.22, 0.00258891/step, 6.78725 hours remaining, 207.472656 MB of memory in use. ENERGY: 562000 626.4716 1905.1596 1862.8392 112.8959 -212315.1710 17971.8370 0.0000 0.0000 34532.0889 -155303.8788 298.9469 -189835.9678 -155208.2911 299.8086 -87.5180 -60.1639 561244.1473 -5.0154 -5.0444 PRESSURE: 563000 -166.115 -12.1708 -13.8657 -12.1717 -39.9163 17.2865 -13.8656 17.2854 -254.529 GPRESSURE: 563000 -160.026 -61.6542 13.3139 -41.307 -0.338807 64.3387 -62.9567 -52.8676 -188.187 PRESSAVG: 563000 26.3517 -6.93496 9.57329 -6.93499 -21.7541 -13.5853 9.57328 -13.5852 7.39005 GPRESSAVG: 563000 26.133 -7.05213 9.62304 -6.74644 -21.6643 -13.5554 9.38367 -13.7163 7.40713 TIMING: 563000 CPU: 1479.81, 0.00258245/step Wall: 1479.81, 0.00258245/step, 6.76961 hours remaining, 207.472656 MB of memory in use. ENERGY: 563000 608.0362 1825.1010 1873.0509 110.4658 -212512.5719 18053.3304 0.0000 0.0000 34799.7446 -155242.8429 301.2641 -190042.5876 -155143.7619 300.5368 -153.5203 -116.1839 564531.2048 3.9959 3.9586 PRESSURE: 564000 -68.3371 45.6854 -13.0053 45.6851 88.3731 38.8641 -13.0043 38.8652 57.2136 GPRESSURE: 564000 -20.9291 107.831 19.1649 30.8356 112.949 54.2043 -27.2689 89.4806 97.9897 PRESSAVG: 564000 -27.4319 13.3292 -19.5066 13.3292 19.696 0.527192 -19.5067 0.527213 -8.29027 GPRESSAVG: 564000 -27.1781 13.5327 -19.4833 13.1725 19.4 0.251034 -19.7963 0.278029 -8.33903 TIMING: 564000 CPU: 1482.4, 0.00259392/step Wall: 1482.4, 0.00259392/step, 6.79896 hours remaining, 207.472656 MB of memory in use. ENERGY: 564000 618.6128 1911.6922 1874.3943 103.6495 -212474.7629 18124.4956 0.0000 0.0000 34618.4605 -155223.4581 299.6947 -189841.9186 -155133.8167 300.5024 25.7498 63.3366 563228.1160 -5.3420 -5.3724 LDB: ============= START OF LOAD BALANCING ============== 1486.54 LDB: ============== END OF LOAD BALANCING =============== 1486.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1486.54 LDB: ============= START OF LOAD BALANCING ============== 1486.8 LDB: Largest compute 5787 load 0.021727 is 18.1% of average load 0.120110 LDB: Average compute 0.001357 is 1.1% of average load 0.120110 LDB: TIME 1486.8 LOAD: AVG 0.12011 MAX 0.17325 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.766 MB LDB: TIME 1486.8 LOAD: AVG 0.12011 MAX 0.17325 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: TIME 1486.81 LOAD: AVG 0.12011 MAX 0.17325 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: ============== END OF LOAD BALANCING =============== 1486.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1486.81 PRESSURE: 565000 -268.787 83.1923 50.3169 83.1928 229.552 103.486 50.3169 103.487 167.6 GPRESSURE: 565000 -145.168 105.885 -12.4523 92.8145 155.559 109.084 22.9317 113.814 202.634 PRESSAVG: 565000 -28.9617 -12.803 2.29388 -12.803 -1.38798 7.62874 2.29386 7.62871 11.653 GPRESSAVG: 565000 -29.0837 -12.9416 2.53442 -13.0037 -1.30815 8.06384 2.79047 7.85374 11.528 TIMING: 565000 CPU: 1485.01, 0.00260558/step Wall: 1485.01, 0.00260558/step, 6.8288 hours remaining, 207.152344 MB of memory in use. ENERGY: 565000 646.3680 1909.9234 1866.9569 100.5293 -212857.6492 18191.6473 0.0000 0.0000 34555.0454 -155587.1790 299.1457 -190142.2244 -155492.5513 300.3909 42.7882 71.0086 561365.2126 -6.2322 -6.2879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 565000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 565000 WRITING COORDINATES TO RESTART FILE AT STEP 565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 566000 32.9457 105.049 1.66369 105.049 -58.6155 95.8785 1.66479 95.8779 129.465 GPRESSURE: 566000 80.6074 69.9337 64.5005 99.6515 -5.04932 52.2937 18.7555 199.375 151.813 PRESSAVG: 566000 -1.29257 6.74633 -22.2004 6.74635 19.4207 20.04 -22.2004 20.04 -13.0377 GPRESSAVG: 566000 -1.15445 6.80368 -22.1288 6.87499 19.4894 19.8493 -22.8792 19.9734 -13.2396 TIMING: 566000 CPU: 1487.68, 0.00267218/step Wall: 1487.68, 0.00267218/step, 7.00259 hours remaining, 207.480469 MB of memory in use. ENERGY: 566000 626.9532 1934.2665 1880.3568 98.7763 -213029.7454 18215.0868 0.0000 0.0000 34357.7857 -155916.5201 297.4380 -190274.3058 -155820.8171 298.8975 34.5984 75.7903 563119.3723 1.6968 1.6984 PRESSURE: 567000 152.913 141.103 -72.0123 141.102 337.182 147.563 -72.0123 147.562 185.188 GPRESSURE: 567000 250.375 119.238 -60.423 144.372 320.507 146.273 -124.439 142.461 197.997 PRESSAVG: 567000 -42.3474 -1.42697 15.8284 -1.42697 52.0534 1.7132 15.8284 1.71322 -10.2041 GPRESSAVG: 567000 -42.4397 -1.28449 15.84 -1.7189 52.043 1.73091 16.5283 2.1979 -10.2951 TIMING: 567000 CPU: 1490.27, 0.00259007/step Wall: 1490.27, 0.00259007/step, 6.78671 hours remaining, 207.480469 MB of memory in use. ENERGY: 567000 641.0610 1866.5930 1859.8587 108.3763 -213592.3767 18607.7843 0.0000 0.0000 34399.9834 -156108.7199 297.8033 -190508.7033 -156019.8065 298.3954 225.0941 256.2931 560506.8921 -0.1660 -0.2306 PRESSURE: 568000 -123.926 65.0618 -41.8083 65.0626 -241.591 26.1006 -41.8085 26.0993 139.718 GPRESSURE: 568000 -83.7322 120.75 -42.9725 11.1864 -203.35 -13.8782 50.5904 80.6618 175.343 PRESSAVG: 568000 21.3463 9.49423 3.51344 9.49424 -22.3784 -30.6526 3.51342 -30.6526 3.42696 GPRESSAVG: 568000 21.1927 9.51725 3.40842 9.27718 -22.4613 -30.4926 3.43897 -31.1567 3.44419 TIMING: 568000 CPU: 1492.86, 0.00258865/step Wall: 1492.86, 0.00258865/step, 6.78226 hours remaining, 207.480469 MB of memory in use. ENERGY: 568000 675.4671 1899.3958 1862.6079 103.8786 -212904.8751 18155.2690 0.0000 0.0000 34787.5130 -155420.7437 301.1582 -190208.2567 -155324.6028 298.8895 -75.2664 -37.2463 562125.7986 0.7983 0.7252 LDB: ============= START OF LOAD BALANCING ============== 1497 LDB: ============== END OF LOAD BALANCING =============== 1497 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1497 LDB: ============= START OF LOAD BALANCING ============== 1497.26 LDB: Largest compute 5787 load 0.021225 is 17.7% of average load 0.120134 LDB: Average compute 0.001363 is 1.1% of average load 0.120134 LDB: TIME 1497.26 LOAD: AVG 0.120134 MAX 0.17271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.664 MB LDB: TIME 1497.26 LOAD: AVG 0.120134 MAX 0.17271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.863 MB LDB: TIME 1497.26 LOAD: AVG 0.120134 MAX 0.17271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.863 MB LDB: ============== END OF LOAD BALANCING =============== 1497.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1497.27 PRESSURE: 569000 -130.172 33.1574 67.7081 33.1588 -147.949 72.7465 67.7079 72.7474 112.905 GPRESSURE: 569000 -78.4518 40.4933 62.1913 -56.3015 -95.9058 18.6723 22.3046 93.6904 111.297 PRESSAVG: 569000 3.94484 3.53353 -1.46314 3.53353 -25.6363 -5.90072 -1.46317 -5.90073 12.9457 GPRESSAVG: 569000 4.03236 3.22273 -1.61313 3.56704 -25.3927 -5.76184 -1.29151 -5.68629 12.7787 TIMING: 569000 CPU: 1495.46, 0.00260183/step Wall: 1495.46, 0.00260183/step, 6.81606 hours remaining, 207.664062 MB of memory in use. ENERGY: 569000 635.4692 1891.8289 1905.9819 107.0855 -212916.6012 18130.7201 0.0000 0.0000 34721.3979 -155524.1176 300.5858 -190245.5155 -155431.2554 299.3128 -55.0722 -21.0202 562758.6994 -2.9153 -2.8606 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 570000 WRITING COORDINATES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 570000 -154.722 71.772 -126.017 71.7723 2.75393 -115.087 -126.018 -115.088 53.4626 GPRESSURE: 570000 -83.4305 -7.48449 -134.396 104.008 -29.9582 -175.774 -118.721 -126.705 121.34 PRESSAVG: 570000 15.5191 12.2976 9.87213 12.2976 -11.3357 44.158 9.87212 44.1581 -5.8987 GPRESSAVG: 570000 15.6783 12.8573 10.7595 12.7799 -11.4288 44.0644 9.56433 44.138 -5.80509 TIMING: 570000 CPU: 1498.3, 0.00283724/step Wall: 1498.3, 0.00283724/step, 7.432 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570000 670.6970 1874.3975 1876.5333 104.0769 -212678.7765 17967.3044 0.0000 0.0000 34679.6057 -155506.1618 300.2240 -190185.7674 -155407.4280 299.9894 -32.8351 2.6506 561309.0592 -0.5718 -0.5185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 570000 PRESSURE: 571000 143.99 -7.34057 72.9016 -7.34022 -45.5598 230.475 72.9012 230.475 -529.565 GPRESSURE: 571000 164.567 -14.6889 109.389 10.3389 -85.8388 155.434 66.3156 202.925 -411.958 PRESSAVG: 571000 18.0785 24.604 8.33444 24.604 2.64707 -24.2744 8.33446 -24.2745 -29.6383 GPRESSAVG: 571000 18.1168 24.7855 7.77481 24.093 2.54926 -24.1904 8.84985 -24.4642 -29.8119 TIMING: 571000 CPU: 1500.9, 0.00260858/step Wall: 1500.9, 0.00260858/step, 6.83231 hours remaining, 207.863281 MB of memory in use. ENERGY: 571000 652.7159 1847.9210 1844.2940 116.2482 -212534.6391 17922.7986 0.0000 0.0000 34747.5495 -155403.1118 300.8122 -190150.6614 -155306.9000 300.1527 -143.7117 -111.0766 562616.3735 -2.9709 -3.0486 PRESSURE: 572000 -144.737 -35.9045 25.2439 -35.9038 -44.4932 -199.611 25.2444 -199.611 -157.9 GPRESSURE: 572000 -150.458 -56.9095 80.4439 47.0326 -2.3674 -150.637 84.7476 -203.244 -83.4151 PRESSAVG: 572000 15.44 -17.6374 18.2358 -17.6374 32.0061 -7.08721 18.2358 -7.08718 -44.7132 GPRESSAVG: 572000 15.2657 -18.0718 18.6554 -17.267 31.8405 -7.23272 17.8985 -6.63841 -44.2666 TIMING: 572000 CPU: 1503.5, 0.00259973/step Wall: 1503.5, 0.00259973/step, 6.8084 hours remaining, 207.863281 MB of memory in use. ENERGY: 572000 620.5800 1880.1461 1889.8125 96.8102 -212688.0973 18105.2758 0.0000 0.0000 34690.6097 -155404.8631 300.3193 -190095.4728 -155310.5081 300.1831 -115.7100 -78.7468 563787.4597 0.9110 0.9465 LDB: ============= START OF LOAD BALANCING ============== 1507.65 LDB: ============== END OF LOAD BALANCING =============== 1507.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1507.65 LDB: ============= START OF LOAD BALANCING ============== 1507.91 LDB: Largest compute 5787 load 0.021821 is 18.2% of average load 0.120107 LDB: Average compute 0.001361 is 1.1% of average load 0.120107 LDB: TIME 1507.91 LOAD: AVG 0.120107 MAX 0.172645 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.434 MB LDB: TIME 1507.91 LOAD: AVG 0.120107 MAX 0.172645 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: TIME 1507.91 LOAD: AVG 0.120107 MAX 0.172645 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1507.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1507.92 PRESSURE: 573000 -140.652 -13.4387 -44.4676 -13.439 199.015 -2.50774 -44.467 -2.50784 -30.975 GPRESSURE: 573000 -159.353 -37.4302 -96.1817 -78.5534 239.976 -50.6622 66.0552 82.3669 50.5104 PRESSAVG: 573000 3.87319 -13.075 9.17075 -13.075 -14.699 13.1025 9.17076 13.1024 1.83592 GPRESSAVG: 573000 3.88298 -12.6397 8.81924 -13.3105 -14.6422 13.4745 9.07326 12.3928 1.99849 TIMING: 573000 CPU: 1506.12, 0.00261059/step Wall: 1506.12, 0.00261059/step, 6.83613 hours remaining, 206.949219 MB of memory in use. ENERGY: 573000 633.1214 1860.5470 1854.9106 100.1721 -212921.6094 18270.2418 0.0000 0.0000 34398.0654 -155804.5512 297.7867 -190202.6166 -155703.1223 299.3509 9.1294 43.7109 563254.4932 -2.9966 -2.9202 PRESSURE: 574000 -265.004 179.398 -74.305 179.399 -29.6352 138.794 -74.3053 138.794 -119.133 GPRESSURE: 574000 -188.432 167.366 -134.332 176.693 -34.8334 129.943 -121.804 125.566 -95.3515 PRESSAVG: 574000 -11.6092 -12.6807 18.3303 -12.6807 -5.51141 17.2278 18.3302 17.2278 22.3806 GPRESSAVG: 574000 -11.4344 -12.75 18.2107 -12.3303 -5.46257 17.0281 18.1621 17.5507 22.2222 TIMING: 574000 CPU: 1508.71, 0.00259119/step Wall: 1508.71, 0.00259119/step, 6.7846 hours remaining, 206.949219 MB of memory in use. ENERGY: 574000 625.9698 1910.8177 1871.1226 112.9128 -213033.2199 18064.0335 0.0000 0.0000 34751.7855 -155696.5780 300.8489 -190448.3634 -155594.6691 299.4752 -137.9239 -106.2055 561770.7453 1.7533 1.7751 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 575000 WRITING COORDINATES TO RESTART FILE AT STEP 575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 575000 49.5416 52.8524 -28.7898 52.8529 65.6913 -124.881 -28.7895 -124.881 -92.7942 GPRESSURE: 575000 25.6185 -5.72784 -147.933 78.5513 92.2198 -72.2071 27.6143 -140.296 -5.07623 PRESSAVG: 575000 -22.6878 -15.4612 -1.99796 -15.4613 1.16835 -14.5354 -1.99797 -14.5354 23.1214 GPRESSAVG: 575000 -22.5243 -15.4949 -1.69695 -15.4345 1.22692 -14.8497 -1.98091 -14.6548 23.0318 TIMING: 575000 CPU: 1513.06, 0.00435263/step Wall: 1513.06, 0.00435263/step, 11.3954 hours remaining, 207.074219 MB of memory in use. ENERGY: 575000 678.3416 1883.9870 1856.9386 99.8204 -213401.0423 18261.9007 0.0000 0.0000 34565.3911 -156054.6630 299.2352 -190620.0540 -155966.8122 298.9665 7.4796 37.5874 560928.7556 0.5340 0.5782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 575000 PRESSURE: 576000 -141.212 -39.9003 1.61429 -39.9015 21.5223 125.78 1.61398 125.782 -120.806 GPRESSURE: 576000 -109.308 -47.7636 10.1384 -20.713 55.6967 144.322 -5.82258 55.5134 -83.4405 PRESSAVG: 576000 -5.35872 26.3615 18.6205 26.3615 -11.3194 -1.24627 18.6205 -1.24631 8.36091 GPRESSAVG: 576000 -5.43974 26.2559 18.5776 26.3709 -11.1832 -0.830324 19.0688 -1.54306 8.35754 TIMING: 576000 CPU: 1515.65, 0.00259177/step Wall: 1515.65, 0.00259177/step, 6.78468 hours remaining, 207.074219 MB of memory in use. ENERGY: 576000 636.8084 1894.3126 1871.3507 107.8693 -213145.0436 18150.0292 0.0000 0.0000 34644.6252 -155840.0482 299.9212 -190484.6734 -155745.5007 298.4112 -80.1651 -45.6838 562011.6379 -2.7724 -2.7551 LDB: ============= START OF LOAD BALANCING ============== 1519.79 LDB: ============== END OF LOAD BALANCING =============== 1519.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1519.79 LDB: ============= START OF LOAD BALANCING ============== 1520.05 LDB: Largest compute 5787 load 0.020309 is 16.9% of average load 0.120163 LDB: Average compute 0.001361 is 1.1% of average load 0.120163 LDB: TIME 1520.06 LOAD: AVG 0.120163 MAX 0.172115 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 1520.06 LOAD: AVG 0.120163 MAX 0.172115 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 1520.06 LOAD: AVG 0.120163 MAX 0.172115 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1520.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1520.06 PRESSURE: 577000 42.589 148.088 33.0982 148.088 97.9335 68.9851 33.0993 68.9841 -56.0377 GPRESSURE: 577000 54.3348 194.526 -31.9681 128.258 141.807 17.0827 130.899 124.823 -29.9132 PRESSAVG: 577000 -12.7213 0.441496 -4.94223 0.441545 12.8055 -11.2717 -4.94227 -11.2717 0.144869 GPRESSAVG: 577000 -12.4511 0.60073 -5.05904 0.191604 12.7687 -11.2403 -4.92738 -11.0338 0.0594853 TIMING: 577000 CPU: 1518.26, 0.00261109/step Wall: 1518.26, 0.00261109/step, 6.83453 hours remaining, 209.203125 MB of memory in use. ENERGY: 577000 639.5035 1923.0381 1893.3430 104.2074 -213269.5115 18303.1272 0.0000 0.0000 34443.4688 -155962.8235 298.1798 -190406.2923 -155868.9153 298.2750 28.1616 55.4096 563341.0638 0.0764 0.1257 PRESSURE: 578000 24.7808 -103.846 -229.611 -103.846 323.588 1.78932 -229.611 1.78855 75.6912 GPRESSURE: 578000 3.97962 -139.169 -217.479 -101.639 412.682 -57.0741 -241.811 115.202 112.284 PRESSAVG: 578000 15.6681 -5.82991 29.7886 -5.82997 25.3807 -1.90448 29.7885 -1.90445 -41.8465 GPRESSAVG: 578000 15.5256 -5.99761 29.4025 -6.07072 25.6448 -2.19847 29.7324 -1.89015 -41.8357 TIMING: 578000 CPU: 1520.86, 0.00259752/step Wall: 1520.86, 0.00259752/step, 6.79828 hours remaining, 209.402344 MB of memory in use. ENERGY: 578000 648.2529 1934.8037 1858.1559 109.4574 -213274.7456 18282.7301 0.0000 0.0000 34547.6236 -155893.7220 299.0814 -190441.3456 -155799.8865 297.7732 141.3535 176.3151 559015.9294 -0.2659 -0.2217 PRESSURE: 579000 -83.6748 -9.39759 245.132 -9.39858 -146.403 -117.567 245.133 -117.567 141.984 GPRESSURE: 579000 -31.492 -81.6322 132.799 -75.8937 -179.818 -55.5068 328.262 -219.59 239.376 PRESSAVG: 579000 9.82135 6.6768 39.8824 6.67678 -17.3303 6.00786 39.8824 6.0078 7.32805 GPRESSAVG: 579000 9.74825 7.00259 40.0052 5.99688 -17.5956 5.92634 39.9791 5.84083 7.44865 TIMING: 579000 CPU: 1523.45, 0.00258634/step Wall: 1523.45, 0.00258634/step, 6.76832 hours remaining, 209.402344 MB of memory in use. ENERGY: 579000 621.4434 1855.7685 1853.2026 96.8758 -212575.0685 17953.0104 0.0000 0.0000 34575.6445 -155619.1232 299.3240 -190194.7677 -155516.6494 299.1651 -29.3645 9.3556 562675.6151 -0.0603 -0.1329 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 580000 WRITING COORDINATES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 580000 -53.9729 -31.3508 84.2407 -31.3526 -50.5902 38.6892 84.2428 38.6896 -220.863 GPRESSURE: 580000 -27.8503 13.4711 108.564 -91.9688 -25.2859 -16.08 49.2978 33.552 -171.422 PRESSAVG: 580000 0.684076 3.94995 23.6325 3.94994 -11.3651 29.608 23.6325 29.608 -6.67795 GPRESSAVG: 580000 0.932368 3.50134 23.7796 4.71985 -11.2681 29.5945 23.0609 29.693 -7.23591 TIMING: 580000 CPU: 1526.16, 0.00271026/step Wall: 1526.16, 0.00271026/step, 7.09185 hours remaining, 209.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580000 611.5833 1848.2457 1875.6638 102.9961 -212944.0398 18067.7099 0.0000 0.0000 34543.9918 -155893.8493 299.0500 -190437.8411 -155799.1835 299.0010 -108.4754 -74.8527 561450.7156 -5.7863 -5.8572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 580000 LDB: ============= START OF LOAD BALANCING ============== 1530.3 LDB: ============== END OF LOAD BALANCING =============== 1530.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1530.3 LDB: ============= START OF LOAD BALANCING ============== 1530.56 LDB: Largest compute 5787 load 0.020863 is 17.4% of average load 0.120112 LDB: Average compute 0.001360 is 1.1% of average load 0.120112 LDB: TIME 1530.56 LOAD: AVG 0.120112 MAX 0.169217 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.434 MB LDB: TIME 1530.56 LOAD: AVG 0.120112 MAX 0.169217 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.434 MB LDB: TIME 1530.56 LOAD: AVG 0.120112 MAX 0.169217 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.434 MB LDB: ============== END OF LOAD BALANCING =============== 1530.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1530.57 PRESSURE: 581000 54.2709 -106.897 59.9056 -106.897 51.3624 49.2272 59.9052 49.2267 -156.921 GPRESSURE: 581000 81.1178 -81.8069 47.1391 -113.237 70.9989 45.4042 74.9839 95.2548 -97.772 PRESSAVG: 581000 -5.92751 24.3675 7.80029 24.3675 19.9046 24.0106 7.80029 24.0106 2.60675 GPRESSAVG: 581000 -6.03242 24.6322 7.33879 24.0864 19.8412 24.4429 8.22047 23.9283 2.83485 TIMING: 581000 CPU: 1528.76, 0.00260297/step Wall: 1528.76, 0.00260297/step, 6.81038 hours remaining, 208.031250 MB of memory in use. ENERGY: 581000 644.0424 1923.5357 1855.6076 109.2511 -213073.7832 18305.3023 0.0000 0.0000 34550.8049 -155685.2390 299.1090 -190236.0440 -155596.5102 299.2897 -17.0958 18.1149 563212.9613 5.5279 5.5479 PRESSURE: 582000 -24.9343 44.1564 -50.7655 44.1555 -224.207 7.20564 -50.7657 7.20659 7.76149 GPRESSURE: 582000 -82.9379 11.726 -12.2618 29.5957 -117.17 -23.2834 -12.5511 7.75227 51.223 PRESSAVG: 582000 31.7416 23.9736 26.2483 23.9736 10.5369 -4.28681 26.2483 -4.28683 -22.4819 GPRESSAVG: 582000 31.811 23.5475 26.3425 24.2376 10.4377 -4.89368 26.0811 -4.28982 -22.6724 TIMING: 582000 CPU: 1531.35, 0.00259278/step Wall: 1531.35, 0.00259278/step, 6.78299 hours remaining, 208.230469 MB of memory in use. ENERGY: 582000 646.5602 1898.2162 1899.8258 101.4496 -212817.5508 18106.4689 0.0000 0.0000 34554.6709 -155610.3591 299.1424 -190165.0300 -155512.2709 298.9645 -80.4601 -49.6282 562939.2606 6.5989 6.5254 PRESSURE: 583000 -206.29 89.8343 44.7761 89.8343 -283.495 -62.436 44.7757 -62.4374 -70.4593 GPRESSURE: 583000 -125.879 184.123 178.583 59.9276 -299.667 -35.6196 -46.3579 -59.0656 -21.9846 PRESSAVG: 583000 -18.0764 -4.98472 5.39518 -4.98472 -1.31979 -1.06577 5.39519 -1.06577 19.6261 GPRESSAVG: 583000 -18.1275 -4.85825 5.19178 -4.53437 -1.06168 -0.471895 5.6675 -1.11959 19.3532 TIMING: 583000 CPU: 1533.95, 0.00259507/step Wall: 1533.95, 0.00259507/step, 6.78827 hours remaining, 208.230469 MB of memory in use. ENERGY: 583000 628.1938 1898.5134 1872.7095 109.6188 -212851.6129 17970.9517 0.0000 0.0000 34915.2233 -155456.4024 302.2638 -190371.6256 -155357.3294 300.0530 -186.7482 -149.1769 562973.0449 0.0766 0.0547 PRESSURE: 584000 21.7559 -70.8343 -5.75731 -70.8341 208.232 -153.261 -5.75807 -153.26 33.6557 GPRESSURE: 584000 78.1873 -13.9697 105.8 -39.6056 192.008 -112.334 12.7018 -106.141 97.4057 PRESSAVG: 584000 -40.0395 -29.4888 11.6769 -29.4888 5.22891 -17.2943 11.6769 -17.2943 23.628 GPRESSAVG: 584000 -39.9681 -29.5607 11.8097 -29.8787 5.11163 -17.8145 11.2741 -17.1598 23.7855 TIMING: 584000 CPU: 1536.54, 0.00259408/step Wall: 1536.54, 0.00259408/step, 6.78496 hours remaining, 208.230469 MB of memory in use. ENERGY: 584000 616.4244 1902.6120 1831.8717 99.9120 -213258.0211 18399.8309 0.0000 0.0000 34564.5559 -155842.8142 299.2280 -190407.3701 -155752.7391 299.8690 87.8813 122.5336 561159.4380 -3.7275 -3.6904 LDB: ============= START OF LOAD BALANCING ============== 1540.68 LDB: ============== END OF LOAD BALANCING =============== 1540.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1540.68 LDB: ============= START OF LOAD BALANCING ============== 1540.94 LDB: Largest compute 5787 load 0.020058 is 16.7% of average load 0.120130 LDB: Average compute 0.001361 is 1.1% of average load 0.120130 LDB: TIME 1540.95 LOAD: AVG 0.12013 MAX 0.172653 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.871 MB LDB: TIME 1540.95 LOAD: AVG 0.12013 MAX 0.172653 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: TIME 1540.95 LOAD: AVG 0.12013 MAX 0.172653 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: ============== END OF LOAD BALANCING =============== 1540.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1540.95 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 585000 WRITING COORDINATES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 585000 -81.0002 74.1107 134.021 74.1081 -2.5963 -2.71782 134.022 -2.71775 -2.84397 GPRESSURE: 585000 -41.1779 109.175 233.977 147.414 10.4983 27.8325 75.5021 27.8969 43.5021 PRESSAVG: 585000 30.739 7.85793 8.85919 7.85793 -24.1285 9.1469 8.85915 9.14693 3.78751 GPRESSAVG: 585000 30.7299 8.30491 9.03553 7.44553 -23.9699 9.19482 8.62277 9.18632 3.55419 TIMING: 585000 CPU: 1539.28, 0.00273682/step Wall: 1539.28, 0.00273682/step, 7.15754 hours remaining, 207.339844 MB of memory in use. ENERGY: 585000 620.9535 1863.1795 1872.6425 112.8601 -212873.0275 18142.1843 0.0000 0.0000 34393.2454 -155867.9621 297.7450 -190261.2075 -155777.5018 299.2491 -28.8135 4.2742 562982.5194 3.4660 3.4380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 585000 WRITING VELOCITIES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 586000 77.1693 74.6585 75.397 74.6595 -65.3889 -119.789 75.3986 -119.789 187.694 GPRESSURE: 586000 135.666 39.2191 91.5946 116.136 -13.8546 -187.78 55.9976 -55.7951 177.909 PRESSAVG: 586000 15.5965 1.19996 20.2478 1.19999 3.55438 26.2 20.2477 26.2 -6.08568 GPRESSAVG: 586000 15.5087 0.814477 19.8068 1.20611 3.40698 26.4378 20.263 26.0185 -5.88765 TIMING: 586000 CPU: 1541.89, 0.00261638/step Wall: 1541.89, 0.00261638/step, 6.84183 hours remaining, 207.339844 MB of memory in use. ENERGY: 586000 602.8131 1864.7508 1837.2290 102.9621 -213387.0178 18290.8110 0.0000 0.0000 34573.7196 -156114.7322 299.3073 -190688.4517 -156020.7981 298.5039 66.4915 99.9069 561173.3317 4.3551 4.3427 PRESSURE: 587000 -173.526 -64.4527 -11.9561 -64.4529 -65.3862 105.178 -11.9556 105.179 35.4707 GPRESSURE: 587000 -126.615 -77.1677 28.7708 -49.215 -12.6853 178.01 -22.3803 54.6519 34.2176 PRESSAVG: 587000 -2.38615 4.57813 4.65414 4.57813 -21.8703 10.0682 4.65417 10.0682 14.5583 GPRESSAVG: 587000 -2.28346 4.08538 5.21855 4.46163 -21.5673 9.98652 4.29457 10.2559 14.2047 TIMING: 587000 CPU: 1544.48, 0.00259089/step Wall: 1544.48, 0.00259089/step, 6.77446 hours remaining, 207.339844 MB of memory in use. ENERGY: 587000 618.7021 1796.5665 1851.5055 104.5154 -212906.5390 18122.1208 0.0000 0.0000 34290.3458 -156122.7829 296.8542 -190413.1288 -156021.1317 298.0576 -67.8140 -35.0277 562993.7393 -3.2327 -3.2154 PRESSURE: 588000 162.325 31.7119 96.5437 31.7128 -42.1511 -12.1979 96.5422 -12.1972 -25.5209 GPRESSURE: 588000 246.729 33.8276 19.6748 1.6311 -15.3459 -29.9876 123.347 -12.3809 -29.463 PRESSAVG: 588000 1.71675 -12.5387 2.03839 -12.5387 -9.53392 12.8129 2.03838 12.8129 -17.957 GPRESSAVG: 588000 1.84067 -12.2604 1.45254 -12.2891 -9.3939 12.8091 1.97844 12.9275 -17.8535 TIMING: 588000 CPU: 1547.08, 0.00259359/step Wall: 1547.08, 0.00259359/step, 6.7808 hours remaining, 207.339844 MB of memory in use. ENERGY: 588000 638.1160 1824.5160 1837.2430 101.3341 -213079.9879 18257.5053 0.0000 0.0000 34641.0073 -155780.2662 299.8899 -190421.2735 -155686.7762 298.6529 31.5508 67.3069 561165.0798 -8.5914 -8.4689 LDB: ============= START OF LOAD BALANCING ============== 1551.22 LDB: ============== END OF LOAD BALANCING =============== 1551.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1551.22 LDB: ============= START OF LOAD BALANCING ============== 1551.48 LDB: Largest compute 5787 load 0.020500 is 17.1% of average load 0.120152 LDB: Average compute 0.001360 is 1.1% of average load 0.120152 LDB: TIME 1551.48 LOAD: AVG 0.120152 MAX 0.171019 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.152 MB LDB: TIME 1551.48 LOAD: AVG 0.120152 MAX 0.171019 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.152 MB LDB: TIME 1551.48 LOAD: AVG 0.120152 MAX 0.171019 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1551.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 1551.49 Info: useSync: 0 useProxySync: 0 PRESSURE: 589000 -375.427 118.909 40.9925 118.909 -188.959 -56.8451 40.9929 -56.8437 -160.741 GPRESSURE: 589000 -304.871 17.7595 41.1741 124.595 -190.817 -52.804 67.7957 -70.6011 -128.692 PRESSAVG: 589000 -4.01665 6.26596 -5.25237 6.26594 9.76793 -25.1134 -5.25238 -25.1134 -1.34067 GPRESSAVG: 589000 -4.15586 6.36271 -5.36001 6.2522 9.98478 -25.2662 -5.60005 -24.8511 -1.11083 TIMING: 589000 CPU: 1549.68, 0.00259895/step Wall: 1549.68, 0.00259895/step, 6.79408 hours remaining, 208.695312 MB of memory in use. ENERGY: 589000 659.0497 1858.9426 1897.3522 94.9129 -212281.1360 17711.8070 0.0000 0.0000 34673.4293 -155385.6423 300.1705 -190059.0715 -155287.1524 300.3173 -241.7090 -208.1267 564366.3589 1.4702 1.5727 PRESSURE: 590000 31.9113 -135.159 -48.8117 -135.16 276.955 -8.9979 -48.8108 -8.99843 141.185 GPRESSURE: 590000 85.48 -122.367 -99.1666 -156.822 249.714 -47.4766 14.6942 -35.2355 215.559 PRESSAVG: 590000 12.9991 19.4389 2.49691 19.4389 -18.2939 12.2751 2.49695 12.2751 20.8772 GPRESSAVG: 590000 13.1825 19.775 2.85994 19.299 -18.4898 12.3301 2.39285 12.2665 20.753 TIMING: 590000 CPU: 1552.27, 0.00259614/step Wall: 1552.27, 0.00259614/step, 6.78601 hours remaining, 208.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590000 630.7488 1885.0888 1858.3877 95.3688 -213267.4047 18441.3549 0.0000 0.0000 34460.3164 -155896.1393 298.3256 -190356.4557 -155797.8846 299.3384 150.0169 183.5843 560597.3923 5.1942 5.1486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 590000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 590000 WRITING COORDINATES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 591000 -148.99 130.353 -112.524 130.353 133.962 87.202 -112.525 87.2039 -92.3157 GPRESSURE: 591000 -137.207 80.1307 -91.832 167.06 202.3 17.0872 -147.361 63.4715 -75.4911 PRESSAVG: 591000 15.2611 -0.558701 -23.703 -0.558726 27.9564 -9.34669 -23.7029 -9.3467 -30.0657 GPRESSAVG: 591000 15.0602 -0.587841 -24.1096 -0.325872 27.7166 -9.14877 -23.3809 -9.37566 -29.9552 TIMING: 591000 CPU: 1554.88, 0.00260808/step Wall: 1554.88, 0.00260808/step, 6.81652 hours remaining, 208.898438 MB of memory in use. ENERGY: 591000 670.0049 1902.2665 1844.4554 112.1419 -213448.9695 18302.7012 0.0000 0.0000 34549.3757 -156068.0239 299.0966 -190617.3996 -155970.4358 298.7742 -35.7812 -3.4660 561670.9417 4.3840 4.2738 PRESSURE: 592000 187.499 74.8785 -35.4682 74.879 -19.3736 19.4774 -35.4689 19.4764 -3.68834 GPRESSURE: 592000 221.798 146.758 -22.5383 25.6475 3.17405 148.026 -59.2521 -16.7705 50.0627 PRESSAVG: 592000 5.985 19.9314 -19.9168 19.9314 0.4742 -28.3102 -19.9168 -28.3103 4.8706 GPRESSAVG: 592000 6.04481 19.9029 -19.9168 20.0989 0.668262 -28.4985 -19.9073 -28.066 4.65437 TIMING: 592000 CPU: 1557.46, 0.00258166/step Wall: 1557.46, 0.00258166/step, 6.74674 hours remaining, 208.898438 MB of memory in use. ENERGY: 592000 677.4229 1917.9519 1850.2564 106.9607 -213791.9483 18593.7706 0.0000 0.0000 34505.4631 -156140.1227 298.7164 -190645.5858 -156055.7389 298.2393 54.8123 91.6781 560889.7562 3.7766 3.7891 LDB: ============= START OF LOAD BALANCING ============== 1561.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1561.6 LDB: =============== DONE WITH MIGRATION ================ 1561.61 LDB: ============= START OF LOAD BALANCING ============== 1561.87 LDB: Largest compute 5787 load 0.021827 is 18.2% of average load 0.120168 LDB: Average compute 0.001356 is 1.1% of average load 0.120168 LDB: TIME 1561.87 LOAD: AVG 0.120168 MAX 0.172919 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.152 MB LDB: TIME 1561.87 LOAD: AVG 0.120168 MAX 0.172919 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: TIME 1561.87 LOAD: AVG 0.120168 MAX 0.172919 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1561.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1561.88 PRESSURE: 593000 -32.2062 82.772 -29.3494 82.7722 -41.6137 1.98424 -29.3498 1.98443 -127.084 GPRESSURE: 593000 43.2874 53.6539 -23.4353 27.5188 -5.66685 10.5532 -117.918 4.09789 -132.344 PRESSAVG: 593000 -11.987 0.124909 20.0427 0.124918 7.95358 -14.6157 20.0427 -14.6157 6.64575 GPRESSAVG: 593000 -11.9549 -0.314698 19.9252 -0.12931 7.88294 -14.6278 19.7699 -14.8162 6.72286 TIMING: 593000 CPU: 1560.07, 0.0026043/step Wall: 1560.07, 0.0026043/step, 6.80518 hours remaining, 207.664062 MB of memory in use. ENERGY: 593000 647.8575 1891.4584 1852.6307 109.6144 -213681.5010 18330.5378 0.0000 0.0000 34706.7821 -156142.6201 300.4593 -190849.4022 -156050.2625 298.1217 -66.9679 -31.5747 562035.7594 0.8708 0.8836 PRESSURE: 594000 -156.97 29.1153 147.007 29.1143 -43.7135 52.586 147.006 52.5865 170.993 GPRESSURE: 594000 -98.6052 -12.3977 135.523 23.656 6.39968 71.7343 204.856 57.5905 167.208 PRESSAVG: 594000 1.07704 -7.64071 9.68272 -7.64074 13.3029 -40.8957 9.68271 -40.8957 -13.1833 GPRESSAVG: 594000 1.11747 -7.43002 9.37463 -7.39392 13.1457 -41.0919 10.1118 -40.4268 -13.2007 TIMING: 594000 CPU: 1562.66, 0.00259057/step Wall: 1562.66, 0.00259057/step, 6.76857 hours remaining, 207.664062 MB of memory in use. ENERGY: 594000 650.4817 1898.5219 1829.1092 109.9289 -213100.8915 18208.0452 0.0000 0.0000 34575.6642 -155829.1405 299.3242 -190404.8047 -155738.2413 298.7315 -9.8969 25.0009 560955.2878 0.3989 0.3542 PRESSURE: 595000 -109.317 -16.2433 -38.6851 -16.2426 -18.4892 -139.235 -38.6838 -139.235 -4.30178 GPRESSURE: 595000 -36.8556 40.7241 -30.0977 -98.9029 -12.4443 -140.451 -116.115 -139.592 11.0849 PRESSAVG: 595000 -27.9407 -28.5945 17.3719 -28.5945 -2.14774 13.585 17.3719 13.5851 24.9525 GPRESSAVG: 595000 -27.99 -28.6717 17.7841 -28.6996 -2.06962 13.9093 17.0784 13.0964 24.907 TIMING: 595000 CPU: 1565.25, 0.00258711/step Wall: 1565.25, 0.00258711/step, 6.75884 hours remaining, 207.664062 MB of memory in use. ENERGY: 595000 633.7865 1841.2790 1855.4309 111.6863 -212789.6655 18090.7328 0.0000 0.0000 34546.4272 -155710.3229 299.0711 -190256.7501 -155615.1013 299.3432 -44.0359 -12.7383 562114.3029 -1.7120 -1.7175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 595000 WRITING VELOCITIES TO RESTART FILE AT STEP 595000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 595000 WRITING COORDINATES TO RESTART FILE AT STEP 595000 FINISHED WRITING RESTART COORDINATES PRESSURE: 596000 -145.298 77.3925 -12.5606 77.3932 40.3077 -3.38501 -12.5608 -3.38446 1.97702 GPRESSURE: 596000 -114.813 127.257 69.98 96.603 61.5049 -4.59317 -18.2455 0.764677 56.7023 PRESSAVG: 596000 0.802675 -20.8905 -40.8285 -20.8904 7.86531 -10.2929 -40.8285 -10.2929 13.1684 GPRESSAVG: 596000 1.21419 -20.8492 -41.0673 -20.9342 7.90707 -10.4129 -40.7072 -10.0065 12.8789 TIMING: 596000 CPU: 1567.94, 0.00269055/step Wall: 1567.94, 0.00269055/step, 7.0283 hours remaining, 207.664062 MB of memory in use. ENERGY: 596000 651.5124 1872.0838 1865.0439 130.8248 -212685.1485 17980.9724 0.0000 0.0000 34524.8709 -155659.8402 298.8845 -190184.7111 -155576.1693 298.7977 -34.3379 1.1315 561783.4180 7.2788 7.3334 LDB: ============= START OF LOAD BALANCING ============== 1572.08 LDB: ============== END OF LOAD BALANCING =============== 1572.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1572.08 LDB: ============= START OF LOAD BALANCING ============== 1572.34 LDB: Largest compute 5787 load 0.022612 is 18.8% of average load 0.120126 LDB: Average compute 0.001366 is 1.1% of average load 0.120126 LDB: TIME 1572.34 LOAD: AVG 0.120126 MAX 0.17303 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.434 MB LDB: TIME 1572.34 LOAD: AVG 0.120126 MAX 0.17303 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: TIME 1572.34 LOAD: AVG 0.120126 MAX 0.17303 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1572.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1572.35 PRESSURE: 597000 -237.274 -34.4404 76.5019 -34.4407 -160.907 -152.769 76.5033 -152.768 51.4574 GPRESSURE: 597000 -267.092 -36.2114 81.5614 -48.5976 -37.6254 -209.595 72.098 -63.8267 62.2212 PRESSAVG: 597000 2.58999 -13.0427 11.1828 -13.0427 -32.549 25.2281 11.1828 25.2281 41.686 GPRESSAVG: 597000 2.19318 -13.2244 11.4309 -12.9531 -32.3392 25.4569 11.0732 25.1682 41.7666 TIMING: 597000 CPU: 1570.54, 0.00259996/step Wall: 1570.54, 0.00259996/step, 6.79096 hours remaining, 207.781250 MB of memory in use. ENERGY: 597000 620.9409 1844.6359 1871.6725 111.1217 -212721.2638 17997.7230 0.0000 0.0000 34664.1647 -155611.0050 300.0903 -190275.1697 -155513.0329 299.5357 -115.5745 -80.8322 562874.2019 3.9090 3.8735 PRESSURE: 598000 83.16 -7.1662 150.65 -7.1642 -140.08 -156.609 150.649 -156.609 -58.4611 GPRESSURE: 598000 55.3697 -29.2637 152.904 32.0443 -33.6037 -115.666 168.098 -140.384 -30.1783 PRESSAVG: 598000 3.07652 -3.99986 -3.19229 -3.99985 -32.4544 38.4024 -3.19231 38.4023 19.8394 GPRESSAVG: 598000 3.0608 -3.6986 -3.2435 -3.82893 -32.4551 38.5233 -2.913 38.2945 20.0181 TIMING: 598000 CPU: 1573.12, 0.00258476/step Wall: 1573.12, 0.00258476/step, 6.75054 hours remaining, 207.851562 MB of memory in use. ENERGY: 598000 640.9138 1883.7743 1845.5864 102.7483 -212894.0932 18166.1105 0.0000 0.0000 34683.8211 -155571.1388 300.2605 -190254.9599 -155477.7175 299.1465 -38.4605 -2.8041 561391.7018 -3.1795 -3.1254 PRESSURE: 599000 1.61088 -70.2898 22.5133 -70.2894 46.9311 -7.20206 22.5127 -7.20111 -149.859 GPRESSURE: 599000 61.4599 -43.3015 11.713 -100.611 -0.0725661 -10.2365 -18.6487 -26.8546 -64.0262 PRESSAVG: 599000 -5.58755 13.6486 11.6488 13.6486 -18.0794 1.4839 11.6488 1.48391 31.837 GPRESSAVG: 599000 -5.53265 13.5734 11.7429 13.3111 -18.3064 0.973677 11.4343 1.54634 31.5958 TIMING: 599000 CPU: 1575.71, 0.00258717/step Wall: 1575.71, 0.00258717/step, 6.75611 hours remaining, 207.851562 MB of memory in use. ENERGY: 599000 655.1278 1923.6371 1838.6530 110.1821 -212826.6109 18192.4072 0.0000 0.0000 34276.6213 -155829.9823 296.7353 -190106.6037 -155739.8101 299.1765 -33.7724 -0.8796 561265.0785 2.7234 2.5856 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 600000 WRITING COORDINATES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 600000 -297.027 27.8812 70.0476 27.8814 -153.435 103.771 70.0466 103.772 144.121 GPRESSURE: 600000 -233.312 53.9153 1.02331 26.0237 -104.333 76.2988 74.2546 56.9009 131.026 PRESSAVG: 600000 -6.79824 6.22766 -25.5194 6.22772 -10.661 6.53048 -25.5194 6.53051 23.0983 GPRESSAVG: 600000 -6.91868 6.16363 -25.6255 6.53503 -10.7345 6.60282 -25.4794 6.68101 23.2365 TIMING: 600000 CPU: 1578.31, 0.00260142/step Wall: 1578.31, 0.00260142/step, 6.79258 hours remaining, 207.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600000 701.3488 1853.2175 1877.5052 105.3786 -212977.6239 18176.4559 0.0000 0.0000 34570.1606 -155693.5574 299.2765 -190263.7179 -155600.3992 299.1950 -102.1136 -68.8729 562975.5859 1.8797 1.8611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600000 WRITING VELOCITIES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1582.46 LDB: ============== END OF LOAD BALANCING =============== 1582.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1582.46 LDB: ============= START OF LOAD BALANCING ============== 1582.72 LDB: Largest compute 5787 load 0.021930 is 18.3% of average load 0.120076 LDB: Average compute 0.001362 is 1.1% of average load 0.120076 LDB: TIME 1582.72 LOAD: AVG 0.120076 MAX 0.174123 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.844 MB LDB: TIME 1582.72 LOAD: AVG 0.120076 MAX 0.174123 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: TIME 1582.72 LOAD: AVG 0.120076 MAX 0.174123 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: ============== END OF LOAD BALANCING =============== 1582.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1582.73 PRESSURE: 601000 61.3728 207.111 23.0116 207.111 168.153 265.802 23.0108 265.803 -34.8157 GPRESSURE: 601000 180.83 112.08 87.9617 190.889 155.106 144.446 -25.8085 227.855 -30.2223 PRESSAVG: 601000 16.4512 -6.01248 -0.963486 -6.01243 -24.4863 36.2944 -0.96345 36.2944 15.24 GPRESSAVG: 601000 16.0563 -6.0784 -1.02843 -6.59558 -24.1136 36.7686 -1.00461 36.2 15.2329 TIMING: 601000 CPU: 1580.92, 0.00261225/step Wall: 1580.92, 0.00261225/step, 6.82015 hours remaining, 207.261719 MB of memory in use. ENERGY: 601000 642.8377 1839.8450 1862.0300 110.9815 -212391.1942 18115.4949 0.0000 0.0000 34538.7222 -155281.2830 299.0044 -189820.0051 -155180.5972 299.3194 64.9033 101.9045 561472.2237 2.4016 2.3919 PRESSURE: 602000 72.1931 106.616 28.2484 106.615 -46.6537 81.5954 28.2481 81.596 195.953 GPRESSURE: 602000 141.736 188.743 105.28 136.058 0.810764 80.2407 -30.4909 49.6461 177.179 PRESSAVG: 602000 11.4759 -5.58812 -10.5967 -5.58812 -2.21592 -15.4406 -10.5968 -15.4407 0.175464 GPRESSAVG: 602000 11.7671 -5.54815 -10.6847 -5.63601 -2.52377 -15.3047 -10.357 -15.6853 0.00687222 TIMING: 602000 CPU: 1583.52, 0.00259623/step Wall: 1583.52, 0.00259623/step, 6.7776 hours remaining, 207.332031 MB of memory in use. ENERGY: 602000 634.3129 1869.3640 1869.2695 119.1384 -212579.7639 18241.5343 0.0000 0.0000 34646.1537 -155199.9909 299.9344 -189846.1447 -155107.6723 300.1499 73.8308 106.5753 564368.0643 3.1451 3.0834 PRESSURE: 603000 -251.406 103.098 -0.547682 103.099 -156.038 136.467 -0.548242 136.468 -168.57 GPRESSURE: 603000 -217.446 16.3444 33.1642 176.913 -121.828 122.818 56.6203 121.563 -142.111 PRESSAVG: 603000 25.3032 -20.6849 0.4213 -20.6849 -14.7993 -7.01028 0.421288 -7.01018 -7.14896 GPRESSAVG: 603000 24.9913 -20.3999 0.586556 -20.562 -14.8105 -6.95706 0.308317 -6.43235 -7.11712 TIMING: 603000 CPU: 1586.1, 0.00258483/step Wall: 1586.1, 0.00258483/step, 6.74713 hours remaining, 207.332031 MB of memory in use. ENERGY: 603000 655.6316 1862.0929 1868.3384 105.6697 -212844.1193 18091.1642 0.0000 0.0000 34686.3609 -155574.8616 300.2825 -190261.2226 -155481.8109 299.9044 -192.0044 -160.4619 563328.5384 1.1183 1.0212 PRESSURE: 604000 -123.414 -82.2554 115.943 -82.2572 58.4255 -8.00219 115.942 -8.00191 293.002 GPRESSURE: 604000 -22.0743 26.2378 134.459 -128.505 80.7468 -68.8136 25.2045 62.8288 271.849 PRESSAVG: 604000 -16.6674 -9.05771 -6.85635 -9.05773 -6.20186 -30.3596 -6.85635 -30.3596 23.0549 GPRESSAVG: 604000 -16.5549 -9.09196 -6.54691 -9.43239 -5.92128 -30.6665 -7.54308 -30.5184 22.8307 TIMING: 604000 CPU: 1588.69, 0.00259116/step Wall: 1588.69, 0.00259116/step, 6.76294 hours remaining, 207.332031 MB of memory in use. ENERGY: 604000 639.1233 1937.8162 1884.5438 102.0953 -212830.7491 18251.7985 0.0000 0.0000 34527.2192 -155488.1527 298.9048 -190015.3719 -155386.0545 299.6666 76.0045 110.1737 562492.6394 0.0619 0.1182 LDB: ============= START OF LOAD BALANCING ============== 1592.84 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1592.84 LDB: =============== DONE WITH MIGRATION ================ 1592.84 LDB: ============= START OF LOAD BALANCING ============== 1593.1 LDB: Largest compute 5787 load 0.021179 is 17.6% of average load 0.120144 LDB: Average compute 0.001368 is 1.1% of average load 0.120144 LDB: TIME 1593.1 LOAD: AVG 0.120144 MAX 0.173216 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.695 MB LDB: TIME 1593.1 LOAD: AVG 0.120144 MAX 0.173216 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.695 MB LDB: TIME 1593.1 LOAD: AVG 0.120144 MAX 0.173216 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1593.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1593.11 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 605000 WRITING COORDINATES TO RESTART FILE AT STEP 605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 605000 -65.9861 12.6297 169.105 12.6301 9.69715 -141.873 169.106 -141.873 -76.1432 GPRESSURE: 605000 -80.302 3.03789 240.825 36.9162 42.1911 -114.941 86.7027 -236.374 3.15036 PRESSAVG: 605000 11.4706 17.3664 -15.545 17.3664 -19.7345 -23.0542 -15.545 -23.0542 -6.11887 GPRESSAVG: 605000 11.4533 17.2139 -15.5445 17.9694 -20.0965 -22.8423 -15.2691 -22.9456 -5.78266 TIMING: 605000 CPU: 1591.32, 0.00262687/step Wall: 1591.32, 0.00262687/step, 6.8554 hours remaining, 209.074219 MB of memory in use. ENERGY: 605000 679.6261 1884.4407 1877.1938 106.7180 -212817.1811 18095.4073 0.0000 0.0000 34317.3219 -155856.4732 297.0877 -190173.7951 -155762.0005 299.5129 -44.1440 -11.6535 561569.1049 -4.7943 -4.8086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 605000 PRESSURE: 606000 -77.634 83.7242 -57.4426 83.7232 -83.2883 215.615 -57.4426 215.616 -167.344 GPRESSURE: 606000 -65.4065 123.474 -44.169 78.4104 -28.8482 170.289 -58.5136 229.863 -143.435 PRESSAVG: 606000 11.211 4.77958 -2.87644 4.77957 12.6272 6.48318 -2.87645 6.48318 -20.2382 GPRESSAVG: 606000 10.9779 4.62439 -2.868 4.52206 12.7458 6.65859 -2.81117 5.89314 -20.23 TIMING: 606000 CPU: 1593.92, 0.00259566/step Wall: 1593.92, 0.00259566/step, 6.77323 hours remaining, 209.074219 MB of memory in use. ENERGY: 606000 623.0182 1955.6034 1838.3810 102.4398 -212412.1661 17859.7436 0.0000 0.0000 34343.2670 -155689.7131 297.3123 -190032.9801 -155602.5313 298.8189 -109.4221 -79.2300 563788.6598 1.2000 1.1645 PRESSURE: 607000 -118.755 40.7896 -213.868 40.7888 -225.504 34.5235 -213.87 34.5226 -311.654 GPRESSURE: 607000 -48.4033 -3.56799 -205.215 48.3717 -214.791 -54.2508 -146.171 103.168 -280.34 PRESSAVG: 607000 24.1744 11.309 -13.3776 11.309 -30.3226 -2.94652 -13.3776 -2.94652 -13.4541 GPRESSAVG: 607000 24.4068 11.1224 -13.5067 11.4085 -30.5012 -3.1156 -13.3404 -2.46516 -13.4668 TIMING: 607000 CPU: 1596.51, 0.00259294/step Wall: 1596.51, 0.00259294/step, 6.76542 hours remaining, 209.074219 MB of memory in use. ENERGY: 607000 673.1762 1884.8714 1876.9560 105.2625 -212431.5759 17775.6325 0.0000 0.0000 34826.1156 -155289.5618 301.4924 -190115.6773 -155199.9657 299.6714 -218.6378 -181.1779 561046.0351 -6.5341 -6.5204 PRESSURE: 608000 -364.088 156.018 -7.32983 156.02 -250.686 -102.415 -7.32953 -102.415 -156.851 GPRESSURE: 608000 -341.672 70.2801 84.5704 220.859 -228.473 -82.2882 -56.9823 -114.339 -91.0622 PRESSAVG: 608000 -5.57643 -4.6719 15.2049 -4.67187 18.4996 27.3537 15.205 27.3537 -9.16128 GPRESSAVG: 608000 -5.36374 -4.21746 14.9474 -4.95997 18.3101 27.5262 15.2866 27.463 -9.15942 TIMING: 608000 CPU: 1599.1, 0.00258976/step Wall: 1599.1, 0.00258976/step, 6.7564 hours remaining, 209.074219 MB of memory in use. ENERGY: 608000 633.5062 1872.1435 1860.2982 103.1751 -212670.3776 17832.5873 0.0000 0.0000 34529.4854 -155839.1818 298.9244 -190368.6673 -155747.0147 299.8219 -257.2085 -220.4024 563571.3664 1.2540 1.2623 LDB: ============= START OF LOAD BALANCING ============== 1603.24 LDB: ============== END OF LOAD BALANCING =============== 1603.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1603.24 LDB: ============= START OF LOAD BALANCING ============== 1603.5 LDB: Largest compute 5787 load 0.021942 is 18.3% of average load 0.120129 LDB: Average compute 0.001364 is 1.1% of average load 0.120129 LDB: TIME 1603.5 LOAD: AVG 0.120129 MAX 0.175159 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.984 MB LDB: TIME 1603.5 LOAD: AVG 0.120129 MAX 0.175159 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.984 MB LDB: TIME 1603.5 LOAD: AVG 0.120129 MAX 0.175159 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1603.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1603.51 PRESSURE: 609000 -50.373 64.9042 -8.28455 64.905 -113.809 -23.6553 -8.2854 -23.6556 -71.1551 GPRESSURE: 609000 -5.18167 84.528 6.25607 86.1291 -131.269 -19.123 -33.5106 -96.9172 -3.37903 PRESSAVG: 609000 17.1215 -3.16172 -9.73597 -3.16171 10.5264 -15.6602 -9.73595 -15.6603 -41.4344 GPRESSAVG: 609000 16.7461 -3.58832 -9.37475 -3.06028 10.6777 -16.2714 -9.82905 -14.9938 -41.3235 TIMING: 609000 CPU: 1601.7, 0.00260188/step Wall: 1601.7, 0.00260188/step, 6.78728 hours remaining, 208.750000 MB of memory in use. ENERGY: 609000 615.1281 1849.0574 1879.9762 112.0749 -212310.3258 17838.0819 0.0000 0.0000 34483.0537 -155532.9536 298.5224 -190016.0072 -155440.6450 299.2091 -78.4458 -46.6097 561677.0130 -4.5955 -4.6333 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 610000 WRITING COORDINATES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 610000 129.141 -142.892 3.97143 -142.893 208.87 57.4041 3.97137 57.4027 -24.8348 GPRESSURE: 610000 140.615 -86.479 35.9717 -82.1605 251.993 108.998 -33.4579 36.1743 24.14 PRESSAVG: 610000 -26.2623 18.2827 5.86293 18.2827 25.1369 33.9964 5.86293 33.9964 7.53542 GPRESSAVG: 610000 -26.1774 18.567 5.83177 18.3292 25.2969 34.4972 6.09326 33.4406 7.23719 TIMING: 610000 CPU: 1604.35, 0.00265393/step Wall: 1604.35, 0.00265393/step, 6.92234 hours remaining, 208.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610000 636.7696 1914.7921 1854.8547 106.0206 -212907.2088 18268.7663 0.0000 0.0000 34753.8699 -155372.1356 300.8669 -190126.0055 -155281.7246 299.7404 104.3921 138.9161 562013.6344 2.1367 2.1189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 610000 PRESSURE: 611000 -87.1437 -147.92 -100.61 -147.92 -188.623 77.405 -100.609 77.4046 -79.7347 GPRESSURE: 611000 -43.2222 -100.891 -130.131 -190.234 -146.567 114.858 -89.243 87.8494 -77.1358 PRESSAVG: 611000 27.1829 10.2469 -25.2344 10.2469 7.54572 18.8109 -25.2344 18.8109 -21.4724 GPRESSAVG: 611000 26.9777 10.2034 -25.1812 9.94853 7.6482 19.025 -25.2335 18.884 -21.4152 TIMING: 611000 CPU: 1606.94, 0.00258764/step Wall: 1606.94, 0.00258764/step, 6.74872 hours remaining, 208.750000 MB of memory in use. ENERGY: 611000 668.6611 1912.5086 1851.5922 108.0287 -212399.2554 17834.1237 0.0000 0.0000 34511.1475 -155513.1935 298.7657 -190024.3410 -155417.0194 299.6564 -118.5005 -88.9751 562844.5377 4.4187 4.4036 PRESSURE: 612000 -258.264 -92.8306 20.0793 -92.8301 -357.332 -34.9686 20.0797 -34.9688 -113.136 GPRESSURE: 612000 -156.199 -9.98464 154.602 -90.3716 -347.315 -23.9338 -58.654 -54.1197 -112.009 PRESSAVG: 612000 48.7294 -33.1441 -3.53857 -33.1441 -35.231 17.1411 -3.53861 17.141 -22.4169 GPRESSAVG: 612000 48.9263 -33.2013 -3.80903 -32.9469 -35.2189 16.9262 -3.62291 17.1896 -22.6535 TIMING: 612000 CPU: 1609.53, 0.00259113/step Wall: 1609.53, 0.00259113/step, 6.75708 hours remaining, 208.750000 MB of memory in use. ENERGY: 612000 652.7433 1898.4844 1875.1300 106.6132 -212314.1924 17817.3916 0.0000 0.0000 34501.9508 -155461.8791 298.6860 -189963.8299 -155363.2666 299.5779 -242.9106 -205.1742 562399.2532 -2.9728 -2.9820 LDB: ============= START OF LOAD BALANCING ============== 1613.67 LDB: ============== END OF LOAD BALANCING =============== 1613.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1613.68 LDB: ============= START OF LOAD BALANCING ============== 1613.94 LDB: Largest compute 5787 load 0.022207 is 18.5% of average load 0.120105 LDB: Average compute 0.001365 is 1.1% of average load 0.120105 LDB: TIME 1613.94 LOAD: AVG 0.120105 MAX 0.174384 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.484 MB LDB: TIME 1613.94 LOAD: AVG 0.120105 MAX 0.174384 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.684 MB LDB: TIME 1613.94 LOAD: AVG 0.120105 MAX 0.174384 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.684 MB LDB: ============== END OF LOAD BALANCING =============== 1613.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1613.95 PRESSURE: 613000 -36.2455 58.5337 79.0017 58.5336 16.8673 98.0517 79.0021 98.0534 -107.637 GPRESSURE: 613000 -23.107 77.9862 20.3962 11.3422 36.7211 78.9561 10.8595 112.433 -35.5283 PRESSAVG: 613000 44.4175 -18.2564 -0.349767 -18.2564 8.32094 8.29772 -0.349795 8.29762 -51.4516 GPRESSAVG: 613000 43.8118 -18.3293 -0.656828 -18.2724 8.30603 9.02057 -0.111565 8.01605 -51.0411 TIMING: 613000 CPU: 1612.14, 0.00260788/step Wall: 1612.14, 0.00260788/step, 6.80004 hours remaining, 208.488281 MB of memory in use. ENERGY: 613000 645.4071 1993.7852 1867.5940 116.3883 -212647.4812 17995.3688 0.0000 0.0000 34785.4371 -155243.5007 301.1402 -190028.9378 -155145.7910 300.6051 -42.3385 -7.3048 562736.4038 0.4290 0.3589 PRESSURE: 614000 20.6928 -175.087 128.795 -175.088 -300.44 107.193 128.794 107.193 -193.732 GPRESSURE: 614000 11.3485 -177.776 192.154 -214.871 -269.776 121.435 108.108 56.9622 -119.27 PRESSAVG: 614000 -22.9084 -4.70438 -8.86431 -4.70437 10.1482 11.0238 -8.86432 11.0238 11.1758 GPRESSAVG: 614000 -22.9726 -4.2211 -8.48633 -4.57715 9.92091 10.5716 -9.12886 11.025 11.2194 TIMING: 614000 CPU: 1614.73, 0.00259034/step Wall: 1614.73, 0.00259034/step, 6.7536 hours remaining, 208.488281 MB of memory in use. ENERGY: 614000 665.0722 1858.5533 1850.2437 108.4724 -212857.2409 18083.7166 0.0000 0.0000 34597.4859 -155693.6968 299.5131 -190291.1828 -155594.5325 300.2937 -157.8263 -125.8991 561897.6526 -0.5281 -0.6107 PRESSURE: 615000 -309.97 39.7481 58.3619 39.7472 -281.162 200.655 58.3611 200.654 -142.87 GPRESSURE: 615000 -272.763 69.4851 19.9305 84.1939 -244.325 171.087 25.1595 189.253 -131.522 PRESSAVG: 615000 -2.94193 15.2706 -21.7851 15.2706 3.816 -8.70581 -21.7851 -8.70585 -14.2702 GPRESSAVG: 615000 -2.81345 14.769 -21.4121 15.1125 3.88733 -8.55055 -21.9905 -8.80726 -14.4875 TIMING: 615000 CPU: 1617.32, 0.00259294/step Wall: 1617.32, 0.00259294/step, 6.75964 hours remaining, 208.488281 MB of memory in use. ENERGY: 615000 641.0855 1810.8484 1873.4552 106.7771 -212546.2388 17819.8323 0.0000 0.0000 34654.3686 -155639.8717 300.0055 -190294.2403 -155540.9765 299.1599 -244.6672 -216.2032 563219.1135 -4.4654 -4.4712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 615000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 615000 WRITING COORDINATES TO RESTART FILE AT STEP 615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 616000 -23.9554 -128.799 -41.1951 -128.798 -3.21603 17.2133 -41.1952 17.212 130.619 GPRESSURE: 616000 26.018 -228.682 -22.2084 -137.015 -0.113489 11.9303 -69.1291 -27.4798 187.551 PRESSAVG: 616000 2.77067 34.7269 -1.98211 34.7269 18.5961 22.087 -1.98212 22.087 -24.5827 GPRESSAVG: 616000 2.86954 34.9029 -2.09661 34.4562 18.257 21.9702 -2.04711 22.2941 -24.563 TIMING: 616000 CPU: 1619.95, 0.00262312/step Wall: 1619.95, 0.00262312/step, 6.83761 hours remaining, 208.488281 MB of memory in use. ENERGY: 616000 633.3959 1872.2781 1863.8694 100.8391 -213181.8788 18141.9516 0.0000 0.0000 34667.9382 -155901.6064 300.1230 -190569.5446 -155810.7009 299.2669 34.4825 71.1519 561136.3765 -1.0720 -1.1455 LDB: ============= START OF LOAD BALANCING ============== 1624.09 LDB: ============== END OF LOAD BALANCING =============== 1624.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1624.09 LDB: ============= START OF LOAD BALANCING ============== 1624.35 LDB: Largest compute 5787 load 0.020839 is 17.3% of average load 0.120176 LDB: Average compute 0.001366 is 1.1% of average load 0.120176 LDB: TIME 1624.35 LOAD: AVG 0.120176 MAX 0.174347 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.48 MB LDB: TIME 1624.35 LOAD: AVG 0.120176 MAX 0.174347 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.48 MB LDB: TIME 1624.35 LOAD: AVG 0.120176 MAX 0.174347 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.48 MB LDB: ============== END OF LOAD BALANCING =============== 1624.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1624.36 PRESSURE: 617000 -73.3713 -57.9829 -168.946 -57.9846 -111.666 -20.8175 -168.949 -20.8177 9.51545 GPRESSURE: 617000 -8.74099 -98.8994 -170.774 9.91347 -83.5382 -13.0713 -230.974 -104.837 5.1751 PRESSAVG: 617000 -25.1414 -18.8634 -15.7165 -18.8634 47.6852 -17.7881 -15.7165 -17.7881 -24.0951 GPRESSAVG: 617000 -25.251 -18.8964 -15.5317 -18.54 47.9305 -17.9069 -15.6753 -18.0104 -24.2071 TIMING: 617000 CPU: 1622.55, 0.00259957/step Wall: 1622.55, 0.00259957/step, 6.77549 hours remaining, 209.367188 MB of memory in use. ENERGY: 617000 641.9411 1875.4239 1866.0992 108.1007 -213094.5804 18118.4946 0.0000 0.0000 34419.4046 -156065.1165 297.9714 -190484.5211 -155971.3210 298.3123 -58.5071 -29.0347 561731.5197 -0.5171 -0.5092 PRESSURE: 618000 284.433 56.3155 164.25 56.3146 -157.059 16.8193 164.251 16.8196 -291.19 GPRESSURE: 618000 313.246 69.9123 122.833 28.0435 -122.833 57.4286 204.801 -59.2757 -257.442 PRESSAVG: 618000 -0.57842 -6.14133 32.6341 -6.14134 -11.6982 -17.6048 32.634 -17.6049 22.0722 GPRESSAVG: 618000 -0.468725 -5.79759 32.4831 -6.27527 -11.6748 -17.2439 32.8152 -16.9339 22.0421 TIMING: 618000 CPU: 1625.13, 0.00258565/step Wall: 1625.13, 0.00258565/step, 6.73849 hours remaining, 209.378906 MB of memory in use. ENERGY: 618000 670.3021 1970.2363 1862.2222 114.6763 -213026.6975 18026.6564 0.0000 0.0000 34615.5266 -155767.0777 299.6693 -190382.6042 -155679.9254 298.3935 -54.6054 -22.3430 561168.7402 3.2652 3.2995 PRESSURE: 619000 48.8399 -49.364 67.1104 -49.3645 3.87188 -139.926 67.1104 -139.927 -13.6024 GPRESSURE: 619000 115.177 -38.542 121.038 -11.7727 23.7189 -146.913 37.7747 -157.62 9.44924 PRESSAVG: 619000 10.1977 -5.89482 19.3309 -5.89483 -15.5965 3.98105 19.3309 3.98099 1.66614 GPRESSAVG: 619000 10.1456 -5.97287 19.2556 -6.04285 -15.6833 3.88731 19.7847 3.51543 1.85038 TIMING: 619000 CPU: 1627.72, 0.00258608/step Wall: 1627.72, 0.00258608/step, 6.7389 hours remaining, 209.378906 MB of memory in use. ENERGY: 619000 648.9028 1868.8196 1883.7704 105.3006 -213131.4475 18241.8226 0.0000 0.0000 34689.5984 -155693.2332 300.3105 -190382.8316 -155608.2481 299.2661 13.0364 49.4483 559682.3720 -1.2442 -1.2291 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 620000 WRITING COORDINATES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 620000 -185.653 60.9462 65.6369 60.9448 80.1686 195.698 65.6366 195.697 -71.0105 GPRESSURE: 620000 -136.124 91.9484 82.0403 1.32983 64.3772 143.362 5.38936 227.527 -20.3925 PRESSAVG: 620000 -17.0129 -30.643 14.3446 -30.6429 -3.05898 9.32756 14.3446 9.32755 21.8953 GPRESSAVG: 620000 -17.1216 -30.626 14.314 -30.5426 -3.24637 9.27302 14.0658 9.35579 22.1674 TIMING: 620000 CPU: 1630.32, 0.00260218/step Wall: 1630.32, 0.00260218/step, 6.78012 hours remaining, 209.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620000 636.5121 2003.7436 1888.1307 108.7095 -213249.1021 18285.6284 0.0000 0.0000 34532.6821 -155793.6956 298.9521 -190326.3778 -155697.4834 299.4692 -58.8318 -30.7130 563390.1521 0.6078 0.5998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 620000 LDB: ============= START OF LOAD BALANCING ============== 1634.46 LDB: ============== END OF LOAD BALANCING =============== 1634.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1634.47 LDB: ============= START OF LOAD BALANCING ============== 1634.73 LDB: Largest compute 5787 load 0.022112 is 18.4% of average load 0.120068 LDB: Average compute 0.001367 is 1.1% of average load 0.120068 LDB: TIME 1634.73 LOAD: AVG 0.120068 MAX 0.17511 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.297 MB LDB: TIME 1634.73 LOAD: AVG 0.120068 MAX 0.17511 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.297 MB LDB: TIME 1634.73 LOAD: AVG 0.120068 MAX 0.17511 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.297 MB LDB: ============== END OF LOAD BALANCING =============== 1634.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1634.74 PRESSURE: 621000 -39.5449 115.377 -107.751 115.377 299.984 -0.474413 -107.752 -0.474754 89.6678 GPRESSURE: 621000 40.245 120.506 -32.0785 173.117 297.672 -8.28581 -137.174 27.1102 114.564 PRESSAVG: 621000 9.91801 -1.40578 11.0676 -1.40578 16.7961 -21.8173 11.0676 -21.8173 -27.6773 GPRESSAVG: 621000 10.0925 -1.15421 11.593 -0.672745 16.7374 -21.6992 10.886 -21.9406 -27.7813 TIMING: 621000 CPU: 1632.93, 0.00261164/step Wall: 1632.93, 0.00261164/step, 6.80406 hours remaining, 206.164062 MB of memory in use. ENERGY: 621000 673.1886 1934.4985 1868.1333 108.9682 -213273.4833 18492.2921 0.0000 0.0000 34710.9976 -155485.4049 300.4958 -190196.4026 -155395.1429 299.2634 116.7024 150.8270 562144.4428 -0.3211 -0.3171 PRESSURE: 622000 14.9616 23.4587 -49.4026 23.459 332.463 -130.502 -49.4034 -130.501 27.1153 GPRESSURE: 622000 70.1656 96.373 11.5268 -26.7807 380.751 -85.4136 -25.9652 -79.4208 13.0864 PRESSAVG: 622000 -16.9488 7.20703 -5.48796 7.20704 38.158 13.4176 -5.48797 13.4176 8.73192 GPRESSAVG: 622000 -17.0277 7.42082 -5.97419 6.89484 38.5483 13.4463 -4.98678 13.7646 8.35331 TIMING: 622000 CPU: 1635.53, 0.0025928/step Wall: 1635.53, 0.0025928/step, 6.75424 hours remaining, 206.164062 MB of memory in use. ENERGY: 622000 615.9724 1928.0792 1900.5362 103.0107 -213212.9055 18493.4861 0.0000 0.0000 34810.3069 -155361.5139 301.3555 -190171.8207 -155264.4111 300.2641 124.8467 154.6677 561760.7920 9.9804 9.9580 PRESSURE: 623000 54.9566 -102.437 19.5299 -102.438 209.893 10.7284 19.5308 10.7268 73.205 GPRESSURE: 623000 57.2352 -47.6338 -42.2032 -4.78117 227.629 -86.911 22.6947 62.759 158.671 PRESSAVG: 623000 -7.10965 -27.6132 -14.0205 -27.6132 3.28611 -2.99562 -14.0205 -2.99564 15.8277 GPRESSAVG: 623000 -7.34638 -28.236 -13.3928 -27.5933 3.09159 -2.70542 -14.4202 -3.28557 16.3005 TIMING: 623000 CPU: 1638.12, 0.00259152/step Wall: 1638.12, 0.00259152/step, 6.75019 hours remaining, 206.164062 MB of memory in use. ENERGY: 623000 640.3715 1888.2060 1858.6321 111.6220 -213175.9772 18409.8842 0.0000 0.0000 34734.3265 -155532.9349 300.6977 -190267.2614 -155437.5534 300.1700 112.6850 147.8450 562843.4275 4.0014 4.0152 PRESSURE: 624000 37.4206 173.851 -113.222 173.851 16.1276 -3.45486 -113.223 -3.45512 -237.256 GPRESSURE: 624000 14.2209 198.596 -112.782 152.045 78.1919 -107.758 -210.17 -34.3851 -196.214 PRESSAVG: 624000 -9.99078 -48.1477 18.258 -48.1477 14.5996 -15.0892 18.258 -15.0892 -11.6819 GPRESSAVG: 624000 -10.2275 -47.8321 18.0118 -48.1395 14.8819 -15.396 18.0764 -15.4661 -11.9083 TIMING: 624000 CPU: 1640.71, 0.00259403/step Wall: 1640.71, 0.00259403/step, 6.75601 hours remaining, 206.164062 MB of memory in use. ENERGY: 624000 654.8692 1863.9895 1875.5963 100.2058 -212567.6741 17797.7571 0.0000 0.0000 34665.1707 -155610.0855 300.0990 -190275.2561 -155521.7166 299.6595 -61.2360 -34.6003 559707.7724 -2.3577 -2.4180 LDB: ============= START OF LOAD BALANCING ============== 1644.85 LDB: ============== END OF LOAD BALANCING =============== 1644.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1644.85 LDB: ============= START OF LOAD BALANCING ============== 1645.12 LDB: Largest compute 5787 load 0.021262 is 17.7% of average load 0.120077 LDB: Average compute 0.001369 is 1.1% of average load 0.120077 LDB: TIME 1645.12 LOAD: AVG 0.120077 MAX 0.174916 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.48 MB LDB: TIME 1645.12 LOAD: AVG 0.120077 MAX 0.174916 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: TIME 1645.12 LOAD: AVG 0.120077 MAX 0.174916 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: ============== END OF LOAD BALANCING =============== 1645.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1645.13 PRESSURE: 625000 -205.86 -97.6915 66.8395 -97.6907 -44.6716 -195.729 66.8406 -195.729 -139.488 GPRESSURE: 625000 -150.618 -123.347 69.8245 -67.9512 -8.96327 -151.93 105.711 -134.25 -141.029 PRESSAVG: 625000 -21.1681 -28.2962 13.1909 -28.2962 6.91975 -11.125 13.1909 -11.1249 13.9168 GPRESSAVG: 625000 -20.8222 -28.5396 13.1532 -28.258 6.5171 -10.9094 13.5434 -10.5503 13.9057 TIMING: 625000 CPU: 1643.32, 0.00260896/step Wall: 1643.32, 0.00260896/step, 6.79416 hours remaining, 206.949219 MB of memory in use. ENERGY: 625000 682.1389 1917.1714 1858.7882 114.5185 -213023.3949 18191.9507 0.0000 0.0000 34709.4590 -155549.3682 300.4825 -190258.8272 -155451.7707 299.9259 -130.0066 -100.2035 562494.9800 -0.1105 -0.1331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 625000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 625000 WRITING COORDINATES TO RESTART FILE AT STEP 625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 626000 -74.0666 -56.9079 22.4355 -56.9077 -276.831 -163.328 22.4365 -163.328 -292.416 GPRESSURE: 626000 -45.3036 -53.9655 34.5951 56.0625 -238.752 -160.097 25.6743 -160.129 -269.791 PRESSAVG: 626000 -19.1202 -1.24468 2.28897 -1.24468 36.5642 22.0346 2.28897 22.0346 -16.5843 GPRESSAVG: 626000 -18.8412 -1.284 2.06836 -1.09301 36.3223 21.8908 2.2722 22.0558 -16.6446 TIMING: 626000 CPU: 1645.99, 0.00267208/step Wall: 1645.99, 0.00267208/step, 6.95779 hours remaining, 207.152344 MB of memory in use. ENERGY: 626000 652.1065 1874.3916 1884.7964 116.6455 -212817.0203 17805.3356 0.0000 0.0000 34696.1471 -155787.5977 300.3672 -190483.7448 -155683.4250 298.7964 -214.4378 -184.6156 564363.8068 0.2866 0.2788 PRESSURE: 627000 -223.302 40.4217 14.2327 40.4206 -112.752 -62.9303 14.2319 -62.9302 -191.959 GPRESSURE: 627000 -175.54 200.776 -25.5907 99.0277 -123.144 -70.7617 64.6024 -167.245 -131.595 PRESSAVG: 627000 3.22682 16.9553 -14.4397 16.9553 -6.95681 12.163 -14.4397 12.163 17.6451 GPRESSAVG: 627000 3.09166 17.2048 -14.6202 16.8459 -6.76345 12.2051 -13.8979 12.2201 17.6725 TIMING: 627000 CPU: 1648.59, 0.00259529/step Wall: 1648.59, 0.00259529/step, 6.75712 hours remaining, 207.152344 MB of memory in use. ENERGY: 627000 618.2749 1891.8225 1871.9898 105.4507 -212856.5402 17967.0343 0.0000 0.0000 34711.9128 -155690.0551 300.5037 -190401.9679 -155592.3411 299.4865 -176.0044 -143.4263 562659.9395 4.6384 4.6669 PRESSURE: 628000 -494.972 156.736 -39.9557 156.736 -115.655 -4.83266 -39.9555 -4.8316 21.8704 GPRESSURE: 628000 -408.563 159.035 24.2595 145.179 -85.5773 -57.7835 -92.1537 -59.509 4.27746 PRESSAVG: 628000 -28.4609 21.8137 13.9617 21.8137 12.0672 13.7093 13.9617 13.7094 36.574 GPRESSAVG: 628000 -28.4356 21.7166 14.4217 21.2413 12.0259 13.3065 13.3553 13.6377 36.6076 TIMING: 628000 CPU: 1651.18, 0.00259284/step Wall: 1651.18, 0.00259284/step, 6.75002 hours remaining, 207.152344 MB of memory in use. ENERGY: 628000 654.8355 1854.1888 1864.8619 101.2211 -212518.7956 17902.8130 0.0000 0.0000 34640.5011 -155500.3742 299.8855 -190140.8753 -155406.1406 298.9509 -196.2522 -163.2875 563484.8938 6.7268 6.7327 LDB: ============= START OF LOAD BALANCING ============== 1655.32 LDB: ============== END OF LOAD BALANCING =============== 1655.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1655.32 LDB: ============= START OF LOAD BALANCING ============== 1655.58 LDB: Largest compute 5787 load 0.021905 is 18.2% of average load 0.120167 LDB: Average compute 0.001370 is 1.1% of average load 0.120167 LDB: TIME 1655.59 LOAD: AVG 0.120167 MAX 0.17141 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.23 MB LDB: TIME 1655.59 LOAD: AVG 0.120167 MAX 0.17141 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.43 MB LDB: TIME 1655.59 LOAD: AVG 0.120167 MAX 0.17141 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.43 MB LDB: ============== END OF LOAD BALANCING =============== 1655.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1655.59 PRESSURE: 629000 -78.5555 54.4362 75.5545 54.4367 -234.418 84.9032 75.5548 84.9034 -196.422 GPRESSURE: 629000 -19.7191 51.0456 121.557 114.419 -223.273 199.03 94.1745 112.957 -160.629 PRESSAVG: 629000 16.8799 26.7725 4.54331 26.7726 40.4995 -29.1853 4.54327 -29.1853 -39.5176 GPRESSAVG: 629000 17.0321 26.6304 4.36322 27.1629 40.3731 -28.6756 4.64352 -29.3485 -39.5759 TIMING: 629000 CPU: 1653.78, 0.00260068/step Wall: 1653.78, 0.00260068/step, 6.7697 hours remaining, 207.722656 MB of memory in use. ENERGY: 629000 642.5008 1837.4100 1889.7737 103.8900 -212637.4690 17967.8161 0.0000 0.0000 34675.8038 -155520.2746 300.1911 -190196.0784 -155419.3936 299.9782 -169.7986 -134.5405 561808.9378 5.9539 5.9431 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 630000 WRITING COORDINATES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 630000 93.1444 28.4928 16.8265 28.4922 361.243 -35.624 16.8258 -35.6251 69.2792 GPRESSURE: 630000 121.455 -12.2535 2.27294 82.5339 408.199 48.6115 95.4399 -30.082 86.0645 PRESSAVG: 630000 15.291 19.267 9.00195 19.2669 -4.90951 -2.01333 9.00194 -2.01333 -22.3227 GPRESSAVG: 630000 14.8731 19.6429 9.28754 19.1278 -4.35555 -1.98306 9.26136 -1.56924 -22.2142 TIMING: 630000 CPU: 1656.42, 0.00263856/step Wall: 1656.42, 0.00263856/step, 6.86758 hours remaining, 207.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630000 646.0313 1887.6010 1885.5319 110.1185 -212948.8665 18131.1145 0.0000 0.0000 34566.8471 -155721.6221 299.2479 -190288.4691 -155623.3326 299.1987 174.5557 205.2396 561157.2099 -3.9804 -3.8989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 630000 PRESSURE: 631000 113.485 -5.1089 -15.8787 -5.10913 -253.205 85.9654 -15.8796 85.9664 -63.1733 GPRESSURE: 631000 163.272 -16.5581 -41.7813 -11.364 -158.748 98.607 -42.1591 141.704 -98.1885 PRESSAVG: 631000 12.0859 0.682283 -28.4366 0.6823 1.47456 -13.5293 -28.4365 -13.5294 -5.41149 GPRESSAVG: 631000 12.4504 0.434037 -28.571 0.736368 1.04194 -13.0146 -28.6396 -13.8115 -5.20656 TIMING: 631000 CPU: 1659.01, 0.0025931/step Wall: 1659.01, 0.0025931/step, 6.74853 hours remaining, 207.921875 MB of memory in use. ENERGY: 631000 689.6134 1827.7151 1877.8974 106.0971 -212853.1802 18078.7665 0.0000 0.0000 34444.6689 -155828.4218 298.1901 -190273.0907 -155746.4656 298.8372 -67.6314 -31.2214 561417.0366 2.7163 2.7619 PRESSURE: 632000 243.634 -70.2281 38.6371 -70.2263 198.599 -10.9566 38.6378 -10.9564 324.105 GPRESSURE: 632000 287.726 4.06149 -29.3292 -80.8847 251.294 -24.4647 119.479 37.7688 336.639 PRESSAVG: 632000 15.2071 2.38029 -3.65581 2.38028 -10.4853 11.822 -3.6558 11.822 15.1593 GPRESSAVG: 632000 15.1842 2.39215 -3.24819 2.4622 -10.1761 11.4095 -3.89696 12.023 14.9334 TIMING: 632000 CPU: 1661.6, 0.00259125/step Wall: 1661.6, 0.00259125/step, 6.74301 hours remaining, 207.921875 MB of memory in use. ENERGY: 632000 653.1530 1844.6585 1860.5213 101.3328 -213327.6914 18554.6204 0.0000 0.0000 34676.7543 -155636.6512 300.1993 -190313.4055 -155541.8346 299.3021 255.4462 291.8863 561480.0096 6.6270 6.6472 LDB: ============= START OF LOAD BALANCING ============== 1665.74 LDB: ============== END OF LOAD BALANCING =============== 1665.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1665.75 LDB: ============= START OF LOAD BALANCING ============== 1666.01 LDB: Largest compute 5787 load 0.022759 is 18.9% of average load 0.120145 LDB: Average compute 0.001364 is 1.1% of average load 0.120145 LDB: TIME 1666.01 LOAD: AVG 0.120145 MAX 0.171762 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.664 MB LDB: TIME 1666.01 LOAD: AVG 0.120145 MAX 0.171762 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.867 MB LDB: TIME 1666.01 LOAD: AVG 0.120145 MAX 0.171762 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.867 MB LDB: ============== END OF LOAD BALANCING =============== 1666.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1666.02 PRESSURE: 633000 268.967 -64.8506 -24.4914 -64.8501 197.606 -36.6279 -24.4917 -36.6286 -132.04 GPRESSURE: 633000 279.468 -132.176 17.1037 -14.565 229.185 -180.233 -54.8953 61.5078 -65.0367 PRESSAVG: 633000 -30.5782 -50.7626 16.9904 -50.7626 10.3054 29.8875 16.9904 29.8876 3.92725 GPRESSAVG: 633000 -30.6605 -50.4999 16.8288 -50.5852 10.5109 30.2894 17.1132 29.5737 4.01541 TIMING: 633000 CPU: 1664.21, 0.00260509/step Wall: 1664.21, 0.00260509/step, 6.77831 hours remaining, 207.718750 MB of memory in use. ENERGY: 633000 632.0127 1906.9327 1857.6942 105.2147 -213132.6388 18252.2164 0.0000 0.0000 34822.6587 -155555.9096 301.4624 -190378.5683 -155460.2122 299.2385 111.5111 147.8721 562004.1626 -5.4485 -5.3781 PRESSURE: 634000 133.615 -204.428 53.9084 -204.429 212.944 -64.1307 53.9069 -64.1294 -8.27222 GPRESSURE: 634000 177.648 -152.774 99.9263 -307.625 266.265 -6.70142 102.759 -202.24 -3.60519 PRESSAVG: 634000 22.1965 -12.1963 -4.91018 -12.1963 -1.71326 -5.12624 -4.91022 -5.1262 -19.7414 GPRESSAVG: 634000 22.1956 -11.8662 -4.74053 -12.9045 -1.91671 -5.47486 -4.93857 -5.01218 -19.4546 TIMING: 634000 CPU: 1666.8, 0.0025912/step Wall: 1666.8, 0.0025912/step, 6.74143 hours remaining, 207.718750 MB of memory in use. ENERGY: 634000 680.2613 1806.5181 1895.7466 87.0886 -212968.0952 18455.0572 0.0000 0.0000 34585.1357 -155458.2877 299.4062 -190043.4234 -155367.7850 299.8383 112.7622 146.7692 562410.1353 0.2473 0.2748 PRESSURE: 635000 -58.7379 -37.2759 88.1278 -37.2758 -267.231 -70.0666 88.1274 -70.0665 62.3755 GPRESSURE: 635000 -72.9622 -57.5168 126.305 -4.99319 -212.913 -118.404 89.9301 6.8463 125.272 PRESSAVG: 635000 14.0264 4.50676 12.878 4.50674 -12.9151 -39.2859 12.878 -39.286 14.5165 GPRESSAVG: 635000 14.1551 3.6221 12.8231 5.28228 -12.8058 -39.2081 13.0184 -39.3688 14.2889 TIMING: 635000 CPU: 1669.39, 0.00259143/step Wall: 1669.39, 0.00259143/step, 6.74131 hours remaining, 207.718750 MB of memory in use. ENERGY: 635000 600.6514 1946.7233 1879.6539 108.8670 -212614.9843 18111.1088 0.0000 0.0000 34663.4265 -155304.5534 300.0839 -189967.9799 -155211.9327 299.7963 -87.8646 -53.5343 565086.9802 5.2093 5.2127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 635000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 635000 WRITING COORDINATES TO RESTART FILE AT STEP 635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 636000 -128.109 35.0887 -24.4704 35.0885 -290.623 12.5341 -24.4711 12.5339 -297.959 GPRESSURE: 636000 -123.574 -50.2067 24.2299 78.2686 -233.5 36.2835 -86.7814 -58.2801 -238.31 PRESSAVG: 636000 4.65262 19.2924 18.8411 19.2924 8.95689 7.98493 18.8411 7.98493 -18.5482 GPRESSAVG: 636000 4.69336 19.342 19.1221 19.1211 8.9091 7.59346 18.7342 7.7785 -18.4307 TIMING: 636000 CPU: 1672.01, 0.00261724/step Wall: 1672.01, 0.00261724/step, 6.80772 hours remaining, 207.718750 MB of memory in use. ENERGY: 636000 633.6722 1859.9489 1865.7100 114.1043 -212116.8220 17802.6750 0.0000 0.0000 34504.0966 -155336.6151 298.7046 -189840.7117 -155241.2477 300.0402 -238.8972 -198.4612 563444.5704 -1.6462 -1.6094 LDB: ============= START OF LOAD BALANCING ============== 1676.15 LDB: ============== END OF LOAD BALANCING =============== 1676.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1676.15 LDB: ============= START OF LOAD BALANCING ============== 1676.41 LDB: Largest compute 5787 load 0.020970 is 17.5% of average load 0.120077 LDB: Average compute 0.001369 is 1.1% of average load 0.120077 LDB: TIME 1676.42 LOAD: AVG 0.120077 MAX 0.172923 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.723 MB LDB: TIME 1676.42 LOAD: AVG 0.120077 MAX 0.172923 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: TIME 1676.42 LOAD: AVG 0.120077 MAX 0.172923 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1676.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1676.42 PRESSURE: 637000 -31.1347 79.2376 -12.1209 79.2387 -233.787 -32.1753 -12.1217 -32.1759 190.327 GPRESSURE: 637000 13.4866 33.0832 -40.9798 36.7339 -210.092 -27.3824 -15.0071 -68.9947 232.541 PRESSAVG: 637000 -0.899506 29.5777 -4.6198 29.5777 -15.0498 -10.1439 -4.61983 -10.1439 21.8901 GPRESSAVG: 637000 -0.786545 30.1647 -4.55506 29.3085 -15.0216 -9.72737 -4.74056 -9.84681 21.7377 TIMING: 637000 CPU: 1674.61, 0.00260551/step Wall: 1674.61, 0.00260551/step, 6.77649 hours remaining, 206.570312 MB of memory in use. ENERGY: 637000 636.7074 1925.9874 1843.5600 101.2930 -212804.5748 18223.1071 0.0000 0.0000 34829.5377 -155244.3822 301.5220 -190073.9199 -155150.8170 301.0375 -24.8650 11.9787 562006.2946 1.9802 1.9765 PRESSURE: 638000 -249.249 92.3528 -43.2116 92.3532 -12.5574 130.362 -43.2118 130.361 -90.2162 GPRESSURE: 638000 -251.961 57.1578 -116.365 128.87 -0.386239 109.494 -1.00898 33.3823 -0.461933 PRESSAVG: 638000 35.5165 -8.46243 2.12707 -8.46244 -26.2361 -25.5607 2.12706 -25.5607 4.89817 GPRESSAVG: 638000 35.1605 -8.81028 2.17601 -8.09871 -25.9978 -25.8985 1.97033 -25.9801 4.85577 TIMING: 638000 CPU: 1677.2, 0.00258908/step Wall: 1677.2, 0.00258908/step, 6.73304 hours remaining, 206.640625 MB of memory in use. ENERGY: 638000 643.8811 1854.4224 1859.5616 102.2621 -212769.6066 18116.1944 0.0000 0.0000 34674.5479 -155518.7371 300.1802 -190193.2850 -155427.3684 299.6296 -117.3408 -84.2696 564277.3468 4.7262 4.6728 PRESSURE: 639000 -51.0566 -59.9269 83.9507 -59.9273 -69.3085 -96.2177 83.9502 -96.2182 -6.25401 GPRESSURE: 639000 39.5425 -65.6708 41.2404 -53.8372 -54.3369 -27.8702 20.2198 -69.0411 -0.00881744 PRESSAVG: 639000 -4.0596 3.42147 -8.73749 3.42144 -19.5172 -2.89474 -8.73749 -2.89471 14.4637 GPRESSAVG: 639000 -3.86108 3.33859 -8.68411 3.27195 -19.6478 -2.63452 -8.76015 -2.85998 14.4886 TIMING: 639000 CPU: 1679.79, 0.00259085/step Wall: 1679.79, 0.00259085/step, 6.73693 hours remaining, 206.640625 MB of memory in use. ENERGY: 639000 640.4319 1915.2048 1843.5676 98.8381 -213090.8392 18283.8416 0.0000 0.0000 34578.5651 -155730.3901 299.3493 -190308.9552 -155631.3143 299.7290 -42.2063 -4.9344 562295.9739 -3.0377 -3.0068 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 640000 WRITING COORDINATES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 640000 -139.598 190.516 -119.258 190.517 15.0242 58.1742 -119.259 58.1759 -123.855 GPRESSURE: 640000 -88.0503 165.248 -33.7262 133.547 51.9517 128.404 -153.17 26.7537 -125.742 PRESSAVG: 640000 24.8853 27.3034 -17.7959 27.3034 -15.4783 2.93722 -17.7959 2.9372 -10.4434 GPRESSAVG: 640000 24.9142 27.0834 -17.9631 27.5043 -15.3884 2.81961 -17.7222 3.03246 -10.5132 TIMING: 640000 CPU: 1682.49, 0.00269285/step Wall: 1682.49, 0.00269285/step, 7.00141 hours remaining, 206.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640000 639.9029 1881.4113 1860.4631 111.4497 -212726.3912 18072.0001 0.0000 0.0000 34361.2015 -155799.9627 297.4676 -190161.1642 -155706.8516 298.9026 -82.8097 -53.9468 561800.1586 -0.3455 -0.3291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 640000 LDB: ============= START OF LOAD BALANCING ============== 1686.63 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1686.63 LDB: =============== DONE WITH MIGRATION ================ 1686.63 LDB: ============= START OF LOAD BALANCING ============== 1686.9 LDB: Largest compute 5787 load 0.022770 is 19.0% of average load 0.120107 LDB: Average compute 0.001369 is 1.1% of average load 0.120107 LDB: TIME 1686.9 LOAD: AVG 0.120107 MAX 0.173915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 1686.9 LOAD: AVG 0.120107 MAX 0.173915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: TIME 1686.9 LOAD: AVG 0.120107 MAX 0.173915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: ============== END OF LOAD BALANCING =============== 1686.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1686.91 PRESSURE: 641000 -31.139 8.56348 -68.2677 8.56211 -150.936 -41.583 -68.2677 -41.5832 -96.0904 GPRESSURE: 641000 63.657 -35.4299 -24.5676 -24.3875 -132.514 -27.3923 -100.593 -35.2467 -114.484 PRESSAVG: 641000 20.8196 -19.7571 -16.7917 -19.7571 23.8049 -2.38405 -16.7917 -2.38402 -46.0916 GPRESSAVG: 641000 20.8638 -19.9023 -17.3634 -20.007 23.3547 -2.46795 -16.3991 -2.27049 -46.0058 TIMING: 641000 CPU: 1685.1, 0.00261757/step Wall: 1685.1, 0.00261757/step, 6.80494 hours remaining, 207.921875 MB of memory in use. ENERGY: 641000 598.9953 1870.7825 1854.6407 103.0589 -212780.5953 18069.3361 0.0000 0.0000 34589.0770 -155694.7049 299.4403 -190283.7819 -155600.4293 298.8200 -92.7218 -61.1134 562868.3989 -0.4890 -0.5958 PRESSURE: 642000 36.4093 9.79095 38.795 9.79124 -108.384 53.3489 38.7956 53.3496 -82.583 GPRESSURE: 642000 9.47485 -41.2537 78.017 57.6939 -63.8083 105.36 -21.3577 23.2465 -0.198394 PRESSAVG: 642000 13.0876 4.15775 -32.6568 4.15774 14.1072 -20.8005 -32.6568 -20.8005 -42.181 GPRESSAVG: 642000 12.7791 4.35411 -32.2624 4.0437 14.6863 -20.9732 -33.2128 -20.8013 -42.3018 TIMING: 642000 CPU: 1687.7, 0.00259288/step Wall: 1687.7, 0.00259288/step, 6.74006 hours remaining, 207.992188 MB of memory in use. ENERGY: 642000 623.9588 1861.0043 1890.4520 113.6227 -212938.5312 17947.1839 0.0000 0.0000 34501.1671 -156001.1423 298.6793 -190502.3094 -155907.5265 298.6357 -51.5192 -18.1773 561013.7067 -4.9954 -4.9455 PRESSURE: 643000 23.15 -222.058 -122.595 -222.058 -255.99 1.78527 -122.594 1.78549 -80.9145 GPRESSURE: 643000 3.52009 -255.278 -127.998 -147.972 -181.95 -14.8645 -148.918 -4.64002 -41.9836 PRESSAVG: 643000 -1.986 -28.6632 -22.6973 -28.6632 41.5176 2.05247 -22.6973 2.05245 -17.0628 GPRESSAVG: 643000 -2.03262 -28.6488 -22.7226 -28.5585 41.4327 2.03076 -22.4423 1.79411 -16.909 TIMING: 643000 CPU: 1690.29, 0.00259515/step Wall: 1690.29, 0.00259515/step, 6.74522 hours remaining, 207.992188 MB of memory in use. ENERGY: 643000 602.7020 1869.8310 1868.7799 105.2885 -212904.1664 17814.8303 0.0000 0.0000 34695.3950 -155947.3397 300.3607 -190642.7347 -155844.9491 298.5432 -104.5850 -73.4712 560421.4909 7.4896 7.4970 PRESSURE: 644000 -154.318 199.547 36.5313 199.547 -23.1494 76.4158 36.5315 76.4165 157.159 GPRESSURE: 644000 -107.797 159.407 -40.4844 355.159 9.58335 75.8939 56.4252 20.2361 163.921 PRESSAVG: 644000 -32.9052 19.8022 0.283524 19.8022 21.0019 -12.2729 0.283508 -12.2729 17.3495 GPRESSAVG: 644000 -32.8268 19.9513 0.378734 19.8482 20.7371 -11.9276 0.602785 -12.3063 17.4282 TIMING: 644000 CPU: 1692.88, 0.00259001/step Wall: 1692.88, 0.00259001/step, 6.73115 hours remaining, 207.992188 MB of memory in use. ENERGY: 644000 666.6155 1870.5137 1850.7350 97.2932 -213226.3562 18324.6133 0.0000 0.0000 34740.4319 -155676.1536 300.7506 -190416.5855 -155569.4393 298.7313 -6.7697 21.9026 561262.6151 1.8154 1.7795 LDB: ============= START OF LOAD BALANCING ============== 1697.02 LDB: ============== END OF LOAD BALANCING =============== 1697.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1697.03 LDB: ============= START OF LOAD BALANCING ============== 1697.29 LDB: Largest compute 5787 load 0.022670 is 18.9% of average load 0.120121 LDB: Average compute 0.001366 is 1.1% of average load 0.120121 LDB: TIME 1697.29 LOAD: AVG 0.120121 MAX 0.172132 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.953 MB LDB: TIME 1697.29 LOAD: AVG 0.120121 MAX 0.172132 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.953 MB LDB: TIME 1697.29 LOAD: AVG 0.120121 MAX 0.172132 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.953 MB LDB: ============== END OF LOAD BALANCING =============== 1697.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1697.3 PRESSURE: 645000 97.2169 93.9907 -135.004 93.9909 197.411 48.3753 -135.003 48.3748 380.156 GPRESSURE: 645000 96.5029 114.684 -105.834 56.9736 267.646 35.8905 -146.811 13.6187 402.009 PRESSAVG: 645000 -4.7463 3.04642 30.9761 3.04644 -0.781154 20.4278 30.976 20.4277 7.00625 GPRESSAVG: 645000 -4.87721 2.81498 31.0823 2.91013 -0.62636 20.143 30.9784 20.6309 7.1917 TIMING: 645000 CPU: 1695.49, 0.00260757/step Wall: 1695.49, 0.00260757/step, 6.77606 hours remaining, 206.953125 MB of memory in use. ENERGY: 645000 642.8899 1872.5208 1879.5326 118.4631 -213381.4292 18550.0344 0.0000 0.0000 34403.0328 -155914.9556 297.8297 -190317.9884 -155828.5507 299.1478 224.9281 255.3862 560464.9024 0.4929 0.5627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 645000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 645000 WRITING COORDINATES TO RESTART FILE AT STEP 645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 646000 148.193 -144.255 136.237 -144.256 143.596 59.4311 136.237 59.4313 -99.2378 GPRESSURE: 646000 199.849 -175.329 75.6938 -167.628 178.692 22.5059 151.32 54.7 -76.4555 PRESSAVG: 646000 -1.44017 16.5232 -16.7084 16.5233 0.310809 26.5584 -16.7084 26.5584 -5.05289 GPRESSAVG: 646000 -1.4704 16.544 -16.9813 16.1141 0.525585 26.8085 -16.8011 26.5448 -5.43793 TIMING: 646000 CPU: 1698.3, 0.00280775/step Wall: 1698.3, 0.00280775/step, 7.29547 hours remaining, 207.156250 MB of memory in use. ENERGY: 646000 645.6963 1956.9729 1864.1249 104.6005 -213158.3674 18357.0771 0.0000 0.0000 34577.2757 -155652.6200 299.3381 -190229.8956 -155563.0578 299.2971 64.1838 100.6951 562071.1276 -2.0608 -2.1276 PRESSURE: 647000 -114.851 -261.976 -116.496 -261.976 -90.1531 -45.7635 -116.497 -45.7647 -444.734 GPRESSURE: 647000 -78.8268 -264.07 -28.9987 -186.856 -87.668 -64.8964 -116.78 -42.5594 -379.65 PRESSAVG: 647000 24.3392 -13.4386 16.2935 -13.4386 -22.1364 -20.5433 16.2935 -20.5433 -25.2724 GPRESSAVG: 647000 24.3413 -13.8267 16.1188 -13.3547 -22.4249 -21.2302 16.1693 -20.3205 -24.981 TIMING: 647000 CPU: 1700.89, 0.00259424/step Wall: 1700.89, 0.00259424/step, 6.73997 hours remaining, 207.156250 MB of memory in use. ENERGY: 647000 640.1428 1849.9614 1897.0287 100.1056 -212334.4902 17806.6226 0.0000 0.0000 34327.3412 -155713.2880 297.1744 -190040.6292 -155623.9158 299.2791 -216.5794 -182.0482 564095.8354 -7.6899 -7.6882 PRESSURE: 648000 28.8509 127.615 -131.941 127.613 -207.401 9.44812 -131.942 9.4466 -111.325 GPRESSURE: 648000 80.2696 151.656 -194.061 46.5784 -222.417 34.9533 -108.778 -0.449724 -41.9356 PRESSAVG: 648000 0.631337 -33.5257 -14.5537 -33.5257 18.4029 13.4067 -14.5537 13.4067 -16.7797 GPRESSAVG: 648000 0.810596 -32.939 -14.8153 -33.726 18.4045 13.5457 -14.1933 13.1852 -17.0369 TIMING: 648000 CPU: 1703.48, 0.00258967/step Wall: 1703.48, 0.00258967/step, 6.72738 hours remaining, 207.156250 MB of memory in use. ENERGY: 648000 678.7835 1839.1066 1872.5872 101.9044 -213324.4440 18199.0665 0.0000 0.0000 34677.0158 -155955.9800 300.2016 -190632.9957 -155864.0007 299.3088 -96.6247 -61.3611 562065.8512 0.7515 0.7261 LDB: ============= START OF LOAD BALANCING ============== 1707.62 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1707.62 LDB: =============== DONE WITH MIGRATION ================ 1707.62 LDB: ============= START OF LOAD BALANCING ============== 1707.88 LDB: Largest compute 5787 load 0.023414 is 19.5% of average load 0.120120 LDB: Average compute 0.001365 is 1.1% of average load 0.120120 LDB: TIME 1707.89 LOAD: AVG 0.12012 MAX 0.171866 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.465 MB LDB: TIME 1707.89 LOAD: AVG 0.12012 MAX 0.171866 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.668 MB LDB: TIME 1707.89 LOAD: AVG 0.12012 MAX 0.171866 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.668 MB LDB: ============== END OF LOAD BALANCING =============== 1707.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1707.89 PRESSURE: 649000 -155.247 57.6175 -35.3892 57.6177 -78.7647 -80.9951 -35.3888 -80.9957 320.883 GPRESSURE: 649000 -122.193 1.07346 -11.4643 -11.808 -49.5599 -65.4799 6.81626 -112.334 356.813 PRESSAVG: 649000 20.2329 -3.23652 4.27206 -3.23653 -11.4691 11.8398 4.27204 11.8398 -5.61733 GPRESSAVG: 649000 19.7326 -3.35698 4.42234 -3.08792 -11.2439 12.4714 4.54473 11.6021 -5.4202 TIMING: 649000 CPU: 1706.08, 0.00260288/step Wall: 1706.08, 0.00260288/step, 6.76097 hours remaining, 207.664062 MB of memory in use. ENERGY: 649000 601.7767 1887.2973 1831.5820 103.2453 -213101.4363 18263.2937 0.0000 0.0000 34681.1266 -155733.1147 300.2372 -190414.2412 -155639.8263 298.9658 28.9572 61.6867 562438.2053 1.0488 1.0228 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 650000 WRITING COORDINATES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 650000 -178.094 -160.849 -126.584 -160.848 -214.214 143.563 -126.584 143.563 -156.307 GPRESSURE: 650000 -157.772 -184.498 -117.969 -139.456 -145.86 92.6159 -79.5774 153.762 -155.111 PRESSAVG: 650000 24.1368 -24.6484 -25.6078 -24.6484 10.029 36.8447 -25.6078 36.8447 -15.25 GPRESSAVG: 650000 23.9465 -24.8818 -25.2628 -24.3783 10.2901 35.9607 -25.817 37.0304 -15.2789 TIMING: 650000 CPU: 1708.69, 0.00260459/step Wall: 1708.69, 0.00260459/step, 6.76469 hours remaining, 207.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650000 609.8301 1852.2539 1858.9774 110.9565 -212654.8614 17930.5229 0.0000 0.0000 34675.9964 -155616.3242 300.1928 -190292.3206 -155530.9414 299.4864 -182.8716 -152.9144 563960.3301 6.3053 6.3192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 650000 PRESSURE: 651000 -62.9359 -87.5457 -62.7936 -87.5471 -58.6918 116.726 -62.7943 116.727 64.0209 GPRESSURE: 651000 -34.7459 -9.70783 -74.2132 -105.819 -49.1523 115.543 -100.64 121.471 137.095 PRESSAVG: 651000 18.2366 -14.0819 -45.3384 -14.0819 1.75493 28.6889 -45.3384 28.6888 -14.2134 GPRESSAVG: 651000 18.6196 -13.6781 -45.4048 -14.1827 1.39542 29.2327 -45.4832 28.6856 -14.1354 TIMING: 651000 CPU: 1711.28, 0.0025945/step Wall: 1711.28, 0.0025945/step, 6.73777 hours remaining, 207.988281 MB of memory in use. ENERGY: 651000 644.1153 1907.7408 1843.6709 109.3022 -212766.7816 18165.4708 0.0000 0.0000 34607.5522 -155488.9295 299.6002 -190096.4816 -155397.6928 299.9730 -19.2023 17.7323 562029.9145 1.9260 1.9599 PRESSURE: 652000 85.2714 26.2674 -103.56 26.2664 16.9002 28.5218 -103.558 28.5223 179.904 GPRESSURE: 652000 100.921 -9.02319 -71.9398 40.3104 24.5271 -79.2291 -154.837 133.227 246.89 PRESSAVG: 652000 1.72813 -7.78017 -13.0116 -7.78017 19.9918 37.6112 -13.0116 37.6112 -9.75312 GPRESSAVG: 652000 1.99732 -8.20569 -13.1249 -7.90988 19.9995 37.8192 -13.1246 37.2759 -9.84626 TIMING: 652000 CPU: 1713.88, 0.00259153/step Wall: 1713.88, 0.00259153/step, 6.72934 hours remaining, 207.988281 MB of memory in use. ENERGY: 652000 646.6954 1903.4018 1861.8279 105.7480 -213054.8218 18300.1392 0.0000 0.0000 34945.5222 -155291.4872 302.5261 -190237.0094 -155194.4652 300.2990 94.0252 124.1127 562712.0139 3.9889 4.0502 LDB: ============= START OF LOAD BALANCING ============== 1718.01 LDB: ============== END OF LOAD BALANCING =============== 1718.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1718.02 LDB: ============= START OF LOAD BALANCING ============== 1718.27 LDB: Largest compute 5787 load 0.024495 is 20.4% of average load 0.120180 LDB: Average compute 0.001361 is 1.1% of average load 0.120180 LDB: TIME 1718.28 LOAD: AVG 0.12018 MAX 0.170196 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.152 MB LDB: TIME 1718.28 LOAD: AVG 0.12018 MAX 0.170196 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.152 MB LDB: TIME 1718.28 LOAD: AVG 0.12018 MAX 0.170196 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1718.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1718.29 PRESSURE: 653000 -134.053 -16.0889 92.5862 -16.0889 -154.055 -82.9744 92.5858 -82.9737 -110.872 GPRESSURE: 653000 -69.6185 16.2741 149.429 -6.98052 -133.279 22.8029 64.7246 -125.556 -83.9086 PRESSAVG: 653000 28.5738 19.4745 5.23856 19.4745 -13.0207 4.92375 5.23855 4.92374 -18.1171 GPRESSAVG: 653000 28.5899 19.3963 5.59496 19.72 -12.8606 4.76997 4.97884 4.9357 -18.2123 TIMING: 653000 CPU: 1716.48, 0.00259977/step Wall: 1716.48, 0.00259977/step, 6.75001 hours remaining, 207.152344 MB of memory in use. ENERGY: 653000 648.2762 1917.3735 1869.4187 106.0377 -212736.5781 17826.6891 0.0000 0.0000 34611.3642 -155757.4186 299.6332 -190368.7828 -155666.3677 299.9926 -132.9934 -95.6019 561189.2727 -0.8547 -0.8276 PRESSURE: 654000 60.0928 69.6618 68.8084 69.662 -65.4751 48.6864 68.8076 48.6862 51.449 GPRESSURE: 654000 131.778 43.3817 20.0352 66.2022 -31.2169 39.5132 101.424 76.5957 53.4822 PRESSAVG: 654000 -5.67363 -22.02 29.6839 -22.02 16.1435 22.9181 29.6839 22.9181 -18.1371 GPRESSAVG: 654000 -5.76824 -21.3832 29.0732 -22.2081 16.3087 22.6819 30.0092 22.6165 -18.0035 TIMING: 654000 CPU: 1719.06, 0.00258649/step Wall: 1719.06, 0.00258649/step, 6.7148 hours remaining, 207.152344 MB of memory in use. ENERGY: 654000 631.8090 1848.5178 1871.6426 113.9260 -212865.5541 18146.8470 0.0000 0.0000 34586.7132 -155666.0985 299.4198 -190252.8117 -155574.6463 299.4727 15.3556 51.3477 561847.8803 -2.5558 -2.4877 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 655000 WRITING COORDINATES TO RESTART FILE AT STEP 655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 655000 -76.379 35.1508 96.1753 35.151 -180.655 3.50877 96.1748 3.50815 -137.189 GPRESSURE: 655000 -42.5445 15.8566 51.5393 67.8711 -123.228 -14.9955 87.2131 -8.87464 -117.476 PRESSAVG: 655000 12.6117 16.1451 6.34243 16.1452 -0.217661 -24.0697 6.34239 -24.0698 -29.4797 GPRESSAVG: 655000 12.4831 15.7886 6.41307 16.2542 -0.126021 -24.2676 6.43435 -23.3011 -29.5205 TIMING: 655000 CPU: 1722.07, 0.00300676/step Wall: 1722.07, 0.00300676/step, 7.80506 hours remaining, 207.152344 MB of memory in use. ENERGY: 655000 641.8180 1860.9161 1869.9224 110.3461 -212772.1100 18034.2235 0.0000 0.0000 34805.6347 -155449.2492 301.3151 -190254.8839 -155350.4429 300.1307 -131.4076 -94.4162 562314.1952 -5.6952 -5.7212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 655000 PRESSURE: 656000 -145.611 -147.131 -24.506 -147.129 68.8161 -46.8401 -24.5055 -46.8393 155.491 GPRESSURE: 656000 -128.37 -169.151 -49.7922 -68.3741 92.8082 6.31091 9.7516 -72.6936 213.719 PRESSAVG: 656000 0.721015 -16.286 -4.53446 -16.286 42.0491 -5.1512 -4.53447 -5.15125 -37.2799 GPRESSAVG: 656000 1.45405 -15.7307 -4.70926 -17.0039 41.536 -4.63717 -4.60372 -5.67567 -37.3245 TIMING: 656000 CPU: 1724.67, 0.00259826/step Wall: 1724.67, 0.00259826/step, 6.74392 hours remaining, 207.152344 MB of memory in use. ENERGY: 656000 642.5159 1847.9545 1856.4060 112.0916 -212557.2398 18046.3978 0.0000 0.0000 34722.2823 -155329.5917 300.5935 -190051.8740 -155235.5017 300.5562 26.2321 59.3858 562058.3368 1.8301 1.8885 LDB: ============= START OF LOAD BALANCING ============== 1728.81 LDB: ============== END OF LOAD BALANCING =============== 1728.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1728.81 LDB: ============= START OF LOAD BALANCING ============== 1729.07 LDB: Largest compute 5787 load 0.023688 is 19.7% of average load 0.120108 LDB: Average compute 0.001362 is 1.1% of average load 0.120108 LDB: TIME 1729.07 LOAD: AVG 0.120108 MAX 0.171991 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.203 MB LDB: TIME 1729.07 LOAD: AVG 0.120108 MAX 0.171991 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.406 MB LDB: TIME 1729.07 LOAD: AVG 0.120108 MAX 0.171991 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1729.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1729.08 PRESSURE: 657000 -142.849 22.7078 -86.7693 22.7078 -204.91 28.078 -86.7688 28.0789 -243.298 GPRESSURE: 657000 -107.341 125.016 -57.7947 -0.511863 -155.403 54.0362 -14.3331 97.2442 -234.469 PRESSAVG: 657000 5.5133 -30.6337 -1.3364 -30.6337 -1.22973 -36.2993 -1.33641 -36.2993 15.1403 GPRESSAVG: 657000 5.43025 -30.6075 -1.35622 -29.5014 -0.901072 -36.3005 -1.31518 -36.5399 15.1016 TIMING: 657000 CPU: 1727.27, 0.00259956/step Wall: 1727.27, 0.00259956/step, 6.74659 hours remaining, 207.664062 MB of memory in use. ENERGY: 657000 671.7689 1893.6716 1877.7721 95.6792 -212559.4871 18024.9458 0.0000 0.0000 34394.3805 -155601.2690 297.7548 -189995.6496 -155508.1187 299.6232 -197.0191 -165.7377 563611.1307 6.4746 6.5436 PRESSURE: 658000 226.246 -180.666 -138.99 -180.667 10.5377 -159.125 -138.99 -159.125 110.86 GPRESSURE: 658000 264.661 -93.4759 -225.051 -158.045 34.0926 -107.111 -103.511 -168.314 155.762 PRESSAVG: 658000 -31.149 -7.74906 6.341 -7.74908 38.6868 10.7816 6.34098 10.7816 -6.90673 GPRESSAVG: 658000 -31.2225 -7.65236 6.40409 -8.24472 39.1521 10.7735 6.43192 10.9101 -7.08 TIMING: 658000 CPU: 1729.86, 0.00258929/step Wall: 1729.86, 0.00258929/step, 6.71921 hours remaining, 207.664062 MB of memory in use. ENERGY: 658000 596.8237 1811.0639 1891.9493 107.1277 -212849.5718 18278.3143 0.0000 0.0000 34514.8126 -155649.4805 298.7974 -190164.2930 -155562.0512 299.3728 115.8813 151.5055 561234.8887 0.2104 0.2832 PRESSURE: 659000 -37.0807 -73.5976 34.5923 -73.5969 -215.219 129.627 34.5921 129.627 -194.294 GPRESSURE: 659000 -51.0314 -121.184 30.9947 29.4216 -167.119 151.953 87.6959 150.705 -121.388 PRESSAVG: 659000 -18.2743 -12.6452 -15.3028 -12.6452 4.12085 34.7178 -15.3028 34.7178 -8.06248 GPRESSAVG: 659000 -18.358 -13.0466 -15.1617 -12.5029 3.83753 34.4459 -15.4166 34.8233 -7.73621 TIMING: 659000 CPU: 1732.44, 0.0025849/step Wall: 1732.44, 0.0025849/step, 6.70709 hours remaining, 207.664062 MB of memory in use. ENERGY: 659000 620.1072 1849.3274 1896.7874 99.0085 -212879.3750 18006.6331 0.0000 0.0000 34490.8615 -155916.6499 298.5900 -190407.5115 -155815.2103 298.7126 -148.8645 -113.1794 562638.8829 -7.4053 -7.4189 PRESSURE: 660000 78.6053 -49.8917 -151.461 -49.8925 -177.905 -26.1144 -151.461 -26.1163 -27.7777 GPRESSURE: 660000 66.5941 -49.7485 -188.201 -133.678 -131.402 -101.299 -99.3219 8.4635 45.3668 PRESSAVG: 660000 25.9656 6.34744 -6.86566 6.34739 -16.99 -9.63029 -6.86569 -9.63026 -11.0753 GPRESSAVG: 660000 26.1758 6.45646 -7.24182 6.6544 -16.9895 -9.95732 -6.54723 -9.73965 -11.2245 TIMING: 660000 CPU: 1735.03, 0.00259435/step Wall: 1735.03, 0.00259435/step, 6.73091 hours remaining, 207.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660000 599.9841 1912.6280 1861.9056 110.8638 -212739.4803 17782.5488 0.0000 0.0000 34708.3863 -155763.1637 300.4732 -190471.5500 -155662.8504 298.7653 -42.3592 -6.4804 559916.2488 -0.6999 -0.6794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 660000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 660000 WRITING COORDINATES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1739.24 LDB: ============== END OF LOAD BALANCING =============== 1739.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1739.25 LDB: ============= START OF LOAD BALANCING ============== 1739.51 LDB: Largest compute 5787 load 0.023788 is 19.8% of average load 0.120105 LDB: Average compute 0.001371 is 1.1% of average load 0.120105 LDB: TIME 1739.51 LOAD: AVG 0.120105 MAX 0.170931 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.074 MB LDB: TIME 1739.51 LOAD: AVG 0.120105 MAX 0.170931 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: TIME 1739.51 LOAD: AVG 0.120105 MAX 0.170931 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1739.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1739.52 PRESSURE: 661000 -180.72 20.3587 -68.5738 20.3579 -107.463 -30.6929 -68.5741 -30.6925 -85.1636 GPRESSURE: 661000 -173.549 55.0062 -115.288 -58.7367 -62.7009 -22.3621 34.4034 13.8811 -33.141 PRESSAVG: 661000 27.4047 -10.4713 -13.4523 -10.4714 -30.2333 -27.1336 -13.4523 -27.1337 -2.451 GPRESSAVG: 661000 27.307 -10.3344 -13.5509 -10.696 -30.1207 -27.0276 -13.4908 -26.7264 -2.35109 TIMING: 661000 CPU: 1737.71, 0.0026707/step Wall: 1737.71, 0.0026707/step, 6.92823 hours remaining, 206.953125 MB of memory in use. ENERGY: 661000 671.2020 1848.6362 1852.3731 114.8238 -212894.1726 18070.5292 0.0000 0.0000 34404.6454 -155931.9629 297.8437 -190336.6082 -155838.4299 299.0060 -124.4490 -89.7969 562439.7908 -1.7599 -1.7216 PRESSURE: 662000 407.708 -159.99 152.347 -159.989 399.881 140.411 152.347 140.41 170.198 GPRESSURE: 662000 425.726 -166.566 225.864 -71.6334 418.07 51.9801 125.14 176.421 223.244 PRESSAVG: 662000 -12.33 27.2916 -30.4639 27.2916 30.3595 9.2586 -30.4639 9.25857 -11.5075 GPRESSAVG: 662000 -12.4488 27.3713 -30.5771 27.3782 30.2737 9.26538 -30.7342 9.34031 -11.5039 TIMING: 662000 CPU: 1740.29, 0.00258042/step Wall: 1740.29, 0.00258042/step, 6.69332 hours remaining, 207.152344 MB of memory in use. ENERGY: 662000 606.2932 1893.2390 1867.0927 116.6505 -213561.7613 18652.3348 0.0000 0.0000 34852.0591 -155574.0921 301.7170 -190426.1512 -155479.8220 299.3917 325.9289 355.6797 559671.1466 2.1740 2.1070 PRESSURE: 663000 -79.926 30.1328 66.3104 30.1335 -290.514 108.579 66.3089 108.58 -86.6296 GPRESSURE: 663000 -45.2296 114.261 125.88 17.6354 -249.126 149.426 46.7663 83.6866 -57.2797 PRESSAVG: 663000 -19.5839 17.8171 27.2628 17.817 -6.18655 23.8003 27.2627 23.8003 27.7617 GPRESSAVG: 663000 -19.6732 17.6601 27.505 17.7014 -6.2433 24.0365 27.7415 23.2014 27.8445 TIMING: 663000 CPU: 1742.88, 0.00258894/step Wall: 1742.88, 0.00258894/step, 6.7147 hours remaining, 207.152344 MB of memory in use. ENERGY: 663000 598.1159 1941.4479 1874.4565 102.6284 -212805.4430 17922.4712 0.0000 0.0000 34791.5453 -155574.7778 301.1931 -190366.3231 -155474.6797 300.0967 -152.3564 -117.2119 563515.8336 0.6637 0.6427 PRESSURE: 664000 5.19556 15.4915 7.60871 15.4913 5.4791 79.6591 7.61012 79.6593 195.862 GPRESSURE: 664000 121.678 114.87 55.3438 -59.3479 11.483 12.8016 -65.6298 77.8541 171.457 PRESSAVG: 664000 -1.18326 17.6624 11.3759 17.6624 20.2038 -5.25392 11.376 -5.25393 -9.80955 GPRESSAVG: 664000 -1.28919 17.4046 11.5915 17.7768 20.6295 -5.5078 10.8429 -4.77673 -10.0299 TIMING: 664000 CPU: 1745.47, 0.0025907/step Wall: 1745.47, 0.0025907/step, 6.71854 hours remaining, 207.152344 MB of memory in use. ENERGY: 664000 615.6294 1874.9711 1867.1872 120.5506 -212793.6817 18159.4287 0.0000 0.0000 34519.5540 -155636.3606 298.8384 -190155.9147 -155534.0339 299.5450 68.8457 101.5391 560974.9615 3.0703 3.1035 LDB: ============= START OF LOAD BALANCING ============== 1749.61 LDB: ============== END OF LOAD BALANCING =============== 1749.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1749.61 LDB: ============= START OF LOAD BALANCING ============== 1749.87 LDB: Largest compute 5787 load 0.023206 is 19.3% of average load 0.120116 LDB: Average compute 0.001366 is 1.1% of average load 0.120116 LDB: TIME 1749.87 LOAD: AVG 0.120116 MAX 0.170182 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.953 MB LDB: TIME 1749.87 LOAD: AVG 0.120116 MAX 0.170182 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.953 MB LDB: TIME 1749.87 LOAD: AVG 0.120116 MAX 0.170182 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.953 MB LDB: ============== END OF LOAD BALANCING =============== 1749.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1749.88 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 665000 WRITING COORDINATES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 665000 17.782 -14.4457 48.1136 -14.4459 64.9858 17.8453 48.1136 17.8457 -33.8809 GPRESSURE: 665000 98.1625 -28.9102 24.472 -27.1296 94.7865 59.395 66.4261 -6.95409 -37.1713 PRESSAVG: 665000 -48.5681 -5.40961 14.0853 -5.40962 50.5268 4.13441 14.0853 4.13444 -12.4636 GPRESSAVG: 665000 -48.6597 -5.32176 13.2167 -5.63503 50.6445 4.32341 14.4457 4.25972 -12.3052 TIMING: 665000 CPU: 1748.09, 0.0026234/step Wall: 1748.09, 0.0026234/step, 6.80262 hours remaining, 208.437500 MB of memory in use. ENERGY: 665000 610.9480 1858.2767 1891.9548 107.4415 -213122.8227 18147.1472 0.0000 0.0000 34933.2290 -155573.8255 302.4196 -190507.0545 -155478.1329 299.4576 16.2956 51.9259 561160.6309 -3.5016 -3.4401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 665000 PRESSURE: 666000 -193.342 123.931 105.431 123.931 71.8386 156.853 105.432 156.853 -148.34 GPRESSURE: 666000 -141.849 188.917 63.3202 97.7959 93.2112 143.752 56.7648 198.342 -112.21 PRESSAVG: 666000 -11.1475 -8.16115 -13.8435 -8.16113 -1.14685 14.3459 -13.8435 14.346 18.3981 GPRESSAVG: 666000 -10.985 -8.27328 -13.5765 -8.19343 -1.40587 14.4529 -14.1197 14.2296 18.5385 TIMING: 666000 CPU: 1750.68, 0.00259141/step Wall: 1750.68, 0.00259141/step, 6.71896 hours remaining, 208.437500 MB of memory in use. ENERGY: 666000 651.7340 1917.7311 1858.9803 101.8969 -212555.3087 18008.1580 0.0000 0.0000 34591.3035 -155425.5049 299.4596 -190016.8083 -155324.9472 300.0182 -89.9477 -53.6159 563178.6962 2.0346 2.0492 PRESSURE: 667000 43.3946 -33.448 46.7129 -33.4476 -93.9156 -0.723091 46.7138 -0.723084 -268.542 GPRESSURE: 667000 91.0339 -36.0198 -29.4048 -45.7338 -83.5762 -24.2805 82.8287 33.4566 -216.338 PRESSAVG: 667000 -34.0474 -19.4725 21.5609 -19.4725 48.4362 30.146 21.5609 30.146 -26.737 GPRESSAVG: 667000 -33.9836 -19.8144 21.2476 -19.1278 48.5044 30.071 21.5864 30.6912 -26.5857 TIMING: 667000 CPU: 1753.27, 0.00258631/step Wall: 1753.27, 0.00258631/step, 6.70501 hours remaining, 208.437500 MB of memory in use. ENERGY: 667000 667.9558 1884.9186 1865.4251 99.5714 -212613.4558 18081.5512 0.0000 0.0000 34576.9425 -155437.0911 299.3352 -190014.0337 -155344.7313 300.0407 -106.3543 -69.6266 563164.2345 -4.1161 -4.0216 PRESSURE: 668000 -152.597 84.1571 -55.7257 84.158 -320.129 -167.811 -55.7258 -167.811 -250.695 GPRESSURE: 668000 -128.271 -46.5523 -124.003 72.4268 -280.113 -44.1259 -54.3976 -177.491 -198.795 PRESSAVG: 668000 -14.1787 -3.35525 1.40241 -3.35527 7.63926 -6.20561 1.40242 -6.20561 5.05293 GPRESSAVG: 668000 -13.963 -3.37252 1.91492 -3.28153 7.78703 -6.17705 1.38151 -6.26486 4.93832 TIMING: 668000 CPU: 1755.86, 0.00258822/step Wall: 1755.86, 0.00258822/step, 6.70925 hours remaining, 208.437500 MB of memory in use. ENERGY: 668000 628.5537 1852.4692 1849.7673 109.3101 -212426.7906 17714.5002 0.0000 0.0000 34636.6685 -155635.5215 299.8523 -190272.1900 -155537.7583 299.6450 -241.1405 -202.3932 562480.7971 -0.4955 -0.4126 LDB: ============= START OF LOAD BALANCING ============== 1760 LDB: ============== END OF LOAD BALANCING =============== 1760 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1760 LDB: ============= START OF LOAD BALANCING ============== 1760.26 LDB: Largest compute 5787 load 0.023589 is 19.6% of average load 0.120173 LDB: Average compute 0.001369 is 1.1% of average load 0.120173 LDB: TIME 1760.26 LOAD: AVG 0.120173 MAX 0.17156 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.297 MB LDB: TIME 1760.26 LOAD: AVG 0.120173 MAX 0.17156 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: TIME 1760.26 LOAD: AVG 0.120173 MAX 0.17156 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: ============== END OF LOAD BALANCING =============== 1760.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1760.27 PRESSURE: 669000 60.5783 -12.481 -175.75 -12.4799 -326.576 -215.613 -175.751 -215.613 174.289 GPRESSURE: 669000 74.5989 -9.50835 -192.113 -105.795 -264.399 -227.119 -119.533 -231.866 194.988 PRESSAVG: 669000 -4.27241 9.77731 -7.02557 9.77734 0.291456 35.5974 -7.02559 35.5975 24.3957 GPRESSAVG: 669000 -4.50051 10.1541 -7.26979 9.4443 0.186228 35.9597 -7.53448 35.5983 24.8307 TIMING: 669000 CPU: 1758.46, 0.00260617/step Wall: 1758.46, 0.00260617/step, 6.75505 hours remaining, 208.296875 MB of memory in use. ENERGY: 669000 635.2244 1880.2486 1864.9979 105.8888 -212941.5744 18153.8960 0.0000 0.0000 34790.8723 -155510.4463 301.1873 -190301.3186 -155417.7120 299.8127 -30.5697 1.7293 561887.0731 6.8049 6.8388 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 670000 WRITING COORDINATES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 670000 47.5746 0.288048 36.5844 0.288506 -236.241 -37.1036 36.5842 -37.1027 -35.4719 GPRESSURE: 670000 83.2222 5.31983 -4.30802 -108.866 -219.014 7.40886 126.651 -29.9146 9.55568 PRESSAVG: 670000 17.4982 -11.0979 -9.08526 -11.0979 -35.5274 13.8253 -9.08523 13.8253 16.2569 GPRESSAVG: 670000 17.4404 -11.1848 -9.06477 -11.1872 -35.5468 14.2762 -8.60041 13.3519 16.0611 TIMING: 670000 CPU: 1761.13, 0.00266843/step Wall: 1761.13, 0.00266843/step, 6.91568 hours remaining, 208.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670000 671.3973 1836.3389 1874.4480 93.8504 -213023.3753 18354.4484 0.0000 0.0000 34484.5511 -155708.3412 298.5354 -190192.8923 -155617.8789 299.2671 -74.7128 -42.0785 561998.1161 -0.5908 -0.6818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 670000 PRESSURE: 671000 69.2128 -111.664 193.527 -111.665 -122.854 67.0226 193.527 67.022 164.957 GPRESSURE: 671000 68.2272 -35.8662 153.302 -147.534 -68.3989 63.0335 188.27 36.1826 218.824 PRESSAVG: 671000 13.1088 20.8941 8.11174 20.8941 2.26244 19.1695 8.11175 19.1695 -8.95264 GPRESSAVG: 671000 12.7648 20.4162 7.99426 21.4204 2.45011 18.8214 7.81892 19.5619 -8.77985 TIMING: 671000 CPU: 1763.72, 0.0025912/step Wall: 1763.72, 0.0025912/step, 6.71481 hours remaining, 208.367188 MB of memory in use. ENERGY: 671000 631.6372 1852.3744 1894.2277 117.3356 -212857.4488 18198.5301 0.0000 0.0000 34417.4446 -155745.8991 297.9545 -190163.3438 -155648.8574 299.3000 37.1052 72.8840 563745.9379 2.1395 2.1450 PRESSURE: 672000 -165.624 79.9249 -149.318 79.9252 -87.1381 96.6924 -149.318 96.6934 120.987 GPRESSURE: 672000 -101.29 71.5914 -114.434 140.711 -30.5657 50.6496 -135.493 98.5595 91.8624 PRESSAVG: 672000 -28.6584 12.0897 20.9691 12.0896 21.1331 0.535738 20.9691 0.535732 23.1846 GPRESSAVG: 672000 -28.4383 12.1433 20.9633 11.7236 21.1757 0.357423 21.0291 0.853746 22.8808 TIMING: 672000 CPU: 1766.31, 0.00259277/step Wall: 1766.31, 0.00259277/step, 6.71816 hours remaining, 208.367188 MB of memory in use. ENERGY: 672000 637.7933 1895.6527 1868.7327 100.9561 -213070.5146 18305.4659 0.0000 0.0000 34819.5734 -155442.3406 301.4357 -190261.9141 -155342.1843 299.6045 -43.9252 -13.3310 562553.9892 5.2198 5.2060 LDB: ============= START OF LOAD BALANCING ============== 1770.46 LDB: ============== END OF LOAD BALANCING =============== 1770.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1770.46 LDB: ============= START OF LOAD BALANCING ============== 1770.72 LDB: Largest compute 5787 load 0.024112 is 20.1% of average load 0.120022 LDB: Average compute 0.001367 is 1.1% of average load 0.120022 LDB: TIME 1770.72 LOAD: AVG 0.120022 MAX 0.170184 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.016 MB LDB: TIME 1770.72 LOAD: AVG 0.120022 MAX 0.170184 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.219 MB LDB: TIME 1770.72 LOAD: AVG 0.120022 MAX 0.170184 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.219 MB LDB: ============== END OF LOAD BALANCING =============== 1770.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1770.73 PRESSURE: 673000 92.0968 67.8868 -218.28 67.8861 348.415 -207.418 -218.28 -207.419 -40.2738 GPRESSURE: 673000 118.032 -0.844477 -116.609 110.181 342.323 -185.344 -187.598 -183.995 50.8048 PRESSAVG: 673000 -9.63547 -15.5419 8.44991 -15.5419 -1.41451 5.08313 8.44994 5.08313 5.16427 GPRESSAVG: 673000 -9.85302 -15.1942 8.40312 -15.8058 -1.29675 5.26522 8.56627 4.61769 5.26073 TIMING: 673000 CPU: 1768.93, 0.00261314/step Wall: 1768.93, 0.00261314/step, 6.77021 hours remaining, 208.554688 MB of memory in use. ENERGY: 673000 601.4763 1876.8592 1864.1232 108.3643 -213076.7612 18408.8242 0.0000 0.0000 34593.7485 -155623.3655 299.4807 -190217.1140 -155529.2746 299.6656 133.4126 170.3869 561480.7869 -1.9619 -1.9630 PRESSURE: 674000 233.733 167.097 -106.7 167.096 257.978 -72.794 -106.7 -72.795 279.209 GPRESSURE: 674000 282.291 159.257 -93.9808 117.209 276.241 -176.614 -60.6029 -13.6062 315.259 PRESSAVG: 674000 -25.7291 4.37861 7.15643 4.37855 39.0101 -25.8879 7.15642 -25.8878 -8.93999 GPRESSAVG: 674000 -25.7081 4.76937 6.81929 4.28135 38.6851 -25.9058 7.44735 -25.8526 -8.79035 TIMING: 674000 CPU: 1771.52, 0.00259243/step Wall: 1771.52, 0.00259243/step, 6.71584 hours remaining, 208.554688 MB of memory in use. ENERGY: 674000 651.4422 1905.5247 1853.8574 111.2490 -213429.1339 18573.0257 0.0000 0.0000 34658.7364 -155675.2985 300.0433 -190334.0349 -155579.5327 299.2382 256.9734 291.2633 561503.1694 1.4470 1.3955 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 675000 WRITING COORDINATES TO RESTART FILE AT STEP 675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 675000 -39.794 -92.0596 91.3033 -92.0589 89.7793 96.485 91.3047 96.4843 -219.577 GPRESSURE: 675000 18.7776 -64.2433 105.477 -129.539 115.514 95.7971 93.1718 92.8657 -199.278 PRESSAVG: 675000 -31.0658 8.49142 -9.22231 8.4914 -12.467 25.7081 -9.22233 25.7081 52.4505 GPRESSAVG: 675000 -31.0081 7.94443 -8.92981 8.67359 -12.2949 25.2534 -9.56698 26.0085 52.348 TIMING: 675000 CPU: 1774.18, 0.0026621/step Wall: 1774.18, 0.0026621/step, 6.89558 hours remaining, 208.679688 MB of memory in use. ENERGY: 675000 628.0974 1835.5580 1880.1462 120.7633 -212807.4093 18238.0953 0.0000 0.0000 34451.7798 -155652.9693 298.2517 -190104.7491 -155554.6841 299.2086 -56.5305 -21.6621 564275.7427 2.9726 3.0150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 675000 PRESSURE: 676000 -199.594 6.65062 -101.811 6.65147 -120.29 25.1971 -101.811 25.1959 -2.10667 GPRESSURE: 676000 -234.291 63.4729 -105.915 -74.1442 -41.2328 18.9367 -108.188 130.677 55.2064 PRESSAVG: 676000 -28.3275 12.8725 -1.86974 12.8726 42.4692 21.5814 -1.86969 21.5813 -6.67647 GPRESSAVG: 676000 -28.1507 13.3142 -1.9841 13.0284 42.2267 22.1749 -1.75442 21.1555 -6.57559 TIMING: 676000 CPU: 1776.78, 0.00259564/step Wall: 1776.78, 0.00259564/step, 6.72271 hours remaining, 208.679688 MB of memory in use. ENERGY: 676000 676.0884 1891.2337 1890.1773 113.8093 -212831.1011 18020.8848 0.0000 0.0000 34513.0861 -155725.8216 298.7824 -190238.9077 -155626.5064 298.7487 -107.3302 -73.4392 563024.6330 2.4884 2.5001 LDB: ============= START OF LOAD BALANCING ============== 1780.92 LDB: ============== END OF LOAD BALANCING =============== 1780.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1780.92 LDB: ============= START OF LOAD BALANCING ============== 1781.18 LDB: Largest compute 5787 load 0.023947 is 19.9% of average load 0.120091 LDB: Average compute 0.001366 is 1.1% of average load 0.120091 LDB: TIME 1781.18 LOAD: AVG 0.120091 MAX 0.174176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.785 MB LDB: TIME 1781.18 LOAD: AVG 0.120091 MAX 0.174176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: TIME 1781.18 LOAD: AVG 0.120091 MAX 0.174176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: ============== END OF LOAD BALANCING =============== 1781.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1781.19 PRESSURE: 677000 -179.665 132.849 20.3303 132.85 -54.11 67.4535 20.3303 67.4523 -51.2264 GPRESSURE: 677000 -135.199 134.197 -3.2364 191.476 -35.2922 -48.4899 -37.5581 120.15 -12.4065 PRESSAVG: 677000 -30.5207 22.0463 12.1382 22.0462 20.9463 -18.1881 12.1383 -18.1881 18.7971 GPRESSAVG: 677000 -30.5079 21.8875 12.236 21.9708 21.2192 -18.5194 11.8822 -17.8681 18.6064 TIMING: 677000 CPU: 1779.38, 0.00260609/step Wall: 1779.38, 0.00260609/step, 6.74906 hours remaining, 208.437500 MB of memory in use. ENERGY: 677000 659.5073 1875.1865 1854.9766 111.8135 -213367.6629 18218.5594 0.0000 0.0000 34797.7400 -155849.8796 301.2467 -190647.6196 -155748.3985 299.0363 -95.0003 -60.9659 561620.9870 3.0742 3.1059 PRESSURE: 678000 -192.645 -3.29214 64.5987 -3.29131 -131.742 48.6097 64.598 48.6094 -252.38 GPRESSURE: 678000 -128.379 -29.0609 80.0573 7.22838 -135.768 36.7282 31.1603 42.7688 -214.522 PRESSAVG: 678000 13.2848 28.7383 5.60801 28.7383 -10.1699 20.3364 5.60801 20.3364 3.75618 GPRESSAVG: 678000 13.1329 28.4367 5.99153 28.4815 -9.88219 20.2993 5.41033 20.7448 3.78125 TIMING: 678000 CPU: 1781.98, 0.00259876/step Wall: 1781.98, 0.00259876/step, 6.72935 hours remaining, 208.437500 MB of memory in use. ENERGY: 678000 669.7516 1862.5163 1875.9256 113.1697 -212460.6761 17849.4277 0.0000 0.0000 34618.0806 -155471.8046 299.6914 -190089.8852 -155375.0775 298.8194 -192.2553 -159.5562 560597.8243 2.2904 2.3440 PRESSURE: 679000 -86.1309 41.8294 75.3099 41.8286 -99.4362 53.4361 75.309 53.4351 5.46416 GPRESSURE: 679000 -39.8248 126.919 120.428 -49.4982 -49.1148 88.3235 65.9137 49.6255 25.6868 PRESSAVG: 679000 23.5718 -13.5523 12.4481 -13.5524 -0.54718 -5.41341 12.4481 -5.41342 -0.57772 GPRESSAVG: 679000 23.4204 -13.1951 12.2794 -13.2453 -0.335715 -5.50375 12.7175 -5.78578 -0.624754 TIMING: 679000 CPU: 1784.57, 0.00259255/step Wall: 1784.57, 0.00259255/step, 6.71255 hours remaining, 208.437500 MB of memory in use. ENERGY: 679000 626.0398 1903.3331 1871.6358 99.7681 -212746.0936 18014.9341 0.0000 0.0000 34537.9621 -155692.4206 298.9978 -190230.3827 -155597.4714 299.3747 -60.0343 -21.0842 562913.6514 7.4823 7.4866 PRESSURE: 680000 86.8892 -124.311 -120.904 -124.311 -146.352 -161.23 -120.903 -161.23 46.3111 GPRESSURE: 680000 106.392 -95.0606 -96.4098 -105.385 -153.611 -226.57 -82.8816 -148.971 121.476 PRESSAVG: 680000 17.0001 -22.1884 -4.08662 -22.1884 4.70664 -6.63502 -4.08659 -6.63501 -43.3942 GPRESSAVG: 680000 17.1758 -22.482 -4.00445 -21.9359 4.5766 -6.35914 -4.05558 -6.72724 -43.1515 TIMING: 680000 CPU: 1787.17, 0.00259492/step Wall: 1787.17, 0.00259492/step, 6.71795 hours remaining, 208.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680000 621.2001 1891.6924 1870.2203 103.5516 -212470.1150 17886.9145 0.0000 0.0000 34128.6911 -155967.8451 295.4547 -190096.5362 -155873.8383 298.3835 -4.3840 24.7524 561431.1960 -7.2292 -7.1330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 680000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 680000 WRITING COORDINATES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1791.33 LDB: ============== END OF LOAD BALANCING =============== 1791.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1791.33 LDB: ============= START OF LOAD BALANCING ============== 1791.59 LDB: Largest compute 5787 load 0.023599 is 19.6% of average load 0.120155 LDB: Average compute 0.001367 is 1.1% of average load 0.120155 LDB: TIME 1791.6 LOAD: AVG 0.120155 MAX 0.179449 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.969 MB LDB: TIME 1791.6 LOAD: AVG 0.120155 MAX 0.179449 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.168 MB LDB: TIME 1791.6 LOAD: AVG 0.120155 MAX 0.179449 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1791.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1791.6 PRESSURE: 681000 50.7047 -83.6555 69.9128 -83.656 -105.426 30.7418 69.9131 30.7429 -27.7716 GPRESSURE: 681000 44.8089 -52.3239 25.035 -143.14 -62.4024 16.6467 113.215 -7.38503 53.675 PRESSAVG: 681000 37.2091 -18.3147 10.508 -18.3146 32.6848 2.02902 10.508 2.02904 -46.3708 GPRESSAVG: 681000 37.3919 -18.2376 10.7715 -18.5262 32.6238 2.03945 10.157 1.74751 -46.6885 TIMING: 681000 CPU: 1789.8, 0.00262854/step Wall: 1789.8, 0.00262854/step, 6.80426 hours remaining, 207.683594 MB of memory in use. ENERGY: 681000 650.9808 1850.3982 1864.6472 113.1522 -213049.6206 18246.4852 0.0000 0.0000 34526.4431 -155797.5139 298.8981 -190323.9570 -155702.8211 299.0652 -27.4978 12.0272 562992.2803 7.8410 7.7757 PRESSURE: 682000 -172.925 25.7813 93.7951 25.7811 -255.158 -153.16 93.7948 -153.161 159.79 GPRESSURE: 682000 -167.857 14.9601 212.584 1.44398 -183.94 -171.53 -18.7287 -107.378 190.06 PRESSAVG: 682000 17.871 17.6758 21.6404 17.6758 -7.24226 31.2919 21.6404 31.2919 -12.7682 GPRESSAVG: 682000 18.0017 17.5651 21.6452 17.9298 -7.14094 30.9766 21.6687 31.8743 -12.7889 TIMING: 682000 CPU: 1792.39, 0.00258836/step Wall: 1792.39, 0.00258836/step, 6.69955 hours remaining, 207.683594 MB of memory in use. ENERGY: 682000 686.9103 1847.1048 1878.4047 119.3348 -213080.3834 18049.6885 0.0000 0.0000 34782.1663 -155716.7740 301.1119 -190498.9403 -155621.9325 299.1945 -89.4310 -53.9124 560424.5756 -0.7132 -0.6427 PRESSURE: 683000 -350.608 212.857 165.211 212.858 127.915 -76.0858 165.21 -76.0848 68.5581 GPRESSURE: 683000 -294.66 271.434 168.765 219.73 133.834 -28.1819 99.0832 -109.297 97.5487 PRESSAVG: 683000 13.7872 25.1266 14.4472 25.1266 11.388 -20.9212 14.4472 -20.9213 -7.49044 GPRESSAVG: 683000 13.2071 25.366 14.0913 24.7583 11.586 -20.3433 14.9686 -21.1064 -6.98619 TIMING: 683000 CPU: 1794.98, 0.00259482/step Wall: 1794.98, 0.00259482/step, 6.71554 hours remaining, 207.683594 MB of memory in use. ENERGY: 683000 667.8928 1883.9888 1864.9162 118.0825 -212798.1824 18158.6605 0.0000 0.0000 34403.4976 -155701.1439 297.8337 -190104.6415 -155610.7142 299.6469 -51.3783 -21.0924 561655.5340 5.8949 5.9357 PRESSURE: 684000 1.70453 -181.95 -44.1143 -181.951 -276.084 -17.7831 -44.1148 -17.7841 -27.0341 GPRESSURE: 684000 11.5928 -135.454 -95.7299 -134.596 -174.498 43.1017 -20.8072 57.9945 -51.9759 PRESSAVG: 684000 -28.6246 -1.21959 16.9034 -1.21959 0.612249 -3.03401 16.9034 -3.03401 30.9159 GPRESSAVG: 684000 -28.2639 -0.886901 16.73 -1.10069 0.368663 -3.00463 16.636 -2.87298 30.708 TIMING: 684000 CPU: 1797.57, 0.00258808/step Wall: 1797.57, 0.00258808/step, 6.69736 hours remaining, 207.683594 MB of memory in use. ENERGY: 684000 623.4241 1910.9550 1866.2110 108.0510 -212506.3723 17837.6915 0.0000 0.0000 34471.7153 -155688.3243 298.4243 -190160.0396 -155589.7468 299.8325 -100.4712 -71.6270 561670.4891 0.9678 0.9376 LDB: ============= START OF LOAD BALANCING ============== 1801.71 LDB: ============== END OF LOAD BALANCING =============== 1801.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1801.71 LDB: ============= START OF LOAD BALANCING ============== 1801.97 LDB: Largest compute 5787 load 0.022019 is 18.3% of average load 0.120139 LDB: Average compute 0.001368 is 1.1% of average load 0.120139 LDB: TIME 1801.98 LOAD: AVG 0.120139 MAX 0.175479 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.941 MB LDB: TIME 1801.98 LOAD: AVG 0.120139 MAX 0.175479 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.941 MB LDB: TIME 1801.98 LOAD: AVG 0.120139 MAX 0.175479 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.941 MB LDB: ============== END OF LOAD BALANCING =============== 1801.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1801.98 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 685000 WRITING COORDINATES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 685000 -126.599 138.638 330.557 138.637 -87.1732 10.5523 330.557 10.5526 -14.3985 GPRESSURE: 685000 -77.0995 199.665 295.888 137.093 -51.3476 4.74534 298.041 13.4058 3.23118 PRESSAVG: 685000 14.0548 4.78303 -11.4827 4.78302 -10.994 6.89014 -11.4826 6.89018 12.2013 GPRESSAVG: 685000 13.8647 4.2592 -11.4152 4.80712 -11.2273 6.82759 -11.3183 6.96284 12.2849 TIMING: 685000 CPU: 1800.23, 0.00265686/step Wall: 1800.23, 0.00265686/step, 6.87463 hours remaining, 209.027344 MB of memory in use. ENERGY: 685000 653.2408 1903.5762 1869.3238 125.2962 -212568.7925 17926.3450 0.0000 0.0000 34566.0901 -155524.9203 299.2413 -190091.0104 -155431.5211 299.6470 -76.0569 -41.7386 561956.6377 5.0874 4.9741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 685000 PRESSURE: 686000 123.85 -72.5211 -75.1714 -72.5202 142.328 118.271 -75.1712 118.271 -138.723 GPRESSURE: 686000 139.84 -98.5649 -60.4371 -77.8696 194.128 25.4868 3.34012 140.857 -112.243 PRESSAVG: 686000 -1.36204 27.8777 21.2603 27.8776 9.84516 -29.5532 21.2604 -29.5532 -0.617517 GPRESSAVG: 686000 -1.45138 28.6555 21.5438 27.6707 10.2288 -30.0283 20.9602 -29.678 -0.826091 TIMING: 686000 CPU: 1802.82, 0.0025941/step Wall: 1802.82, 0.0025941/step, 6.7115 hours remaining, 209.027344 MB of memory in use. ENERGY: 686000 644.0014 1864.8118 1848.2872 105.4000 -212636.7146 18211.7146 0.0000 0.0000 34658.0290 -155304.4707 300.0372 -189962.4997 -155212.8783 300.8733 42.4851 73.9085 561736.2139 2.6219 2.6505 PRESSURE: 687000 2.61613 -60.0946 -0.291869 -60.094 165.508 -55.6167 -0.291313 -55.619 47.4119 GPRESSURE: 687000 2.81887 -16.9549 63.9507 -99.3279 221.655 -145.664 -31.3056 -33.5938 99.8499 PRESSAVG: 687000 15.6359 -13.2499 2.99674 -13.2499 -10.7147 -14.3254 2.99677 -14.3254 20.0208 GPRESSAVG: 687000 15.5844 -13.2972 2.82801 -13.4198 -10.6322 -14.421 3.40132 -14.0824 19.9778 TIMING: 687000 CPU: 1805.41, 0.0025907/step Wall: 1805.41, 0.0025907/step, 6.702 hours remaining, 209.027344 MB of memory in use. ENERGY: 687000 630.2492 1870.3261 1854.3497 100.9460 -212854.1341 18290.6441 0.0000 0.0000 34529.1639 -155578.4552 298.9216 -190107.6191 -155480.1826 300.1106 71.8452 108.1079 560249.6661 8.3140 8.3100 PRESSURE: 688000 16.9958 -9.23834 64.2821 -9.23717 -13.3065 -45.9628 64.2824 -45.9625 186.238 GPRESSURE: 688000 24.1422 -14.7744 28.0298 -51.543 60.1761 -85.0254 12.1462 61.2269 206.248 PRESSAVG: 688000 -8.79878 -9.98286 16.0275 -9.98289 3.73323 29.2114 16.0275 29.2114 8.90774 GPRESSAVG: 688000 -8.89106 -10.0697 15.9957 -9.52506 3.74732 29.2822 15.9993 29.6025 8.7921 TIMING: 688000 CPU: 1808.01, 0.00259995/step Wall: 1808.01, 0.00259995/step, 6.72521 hours remaining, 209.027344 MB of memory in use. ENERGY: 688000 629.5527 1922.3872 1869.1242 114.7151 -213344.9082 18439.1606 0.0000 0.0000 34383.4867 -155986.4818 297.6605 -190369.9684 -155893.4147 299.1326 63.3090 96.8556 561837.4317 1.2807 1.2161 LDB: ============= START OF LOAD BALANCING ============== 1812.15 LDB: ============== END OF LOAD BALANCING =============== 1812.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1812.15 LDB: ============= START OF LOAD BALANCING ============== 1812.41 LDB: Largest compute 5787 load 0.022593 is 18.8% of average load 0.120165 LDB: Average compute 0.001364 is 1.1% of average load 0.120165 LDB: TIME 1812.42 LOAD: AVG 0.120165 MAX 0.173626 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.168 MB LDB: TIME 1812.42 LOAD: AVG 0.120165 MAX 0.173626 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.168 MB LDB: TIME 1812.42 LOAD: AVG 0.120165 MAX 0.173626 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1812.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1812.42 PRESSURE: 689000 194.606 -168.929 -16.9435 -168.93 396.115 86.7091 -16.9442 86.7099 80.513 GPRESSURE: 689000 202.022 -210.417 -65.4235 -107.839 430.235 105.665 9.20449 30.0238 113.837 PRESSAVG: 689000 -29.8519 3.82587 -8.07911 3.82585 15.5343 7.68216 -8.07913 7.68213 28.8418 GPRESSAVG: 689000 -29.4532 3.70293 -8.22538 4.00716 15.1196 8.00664 -8.06238 7.31626 29.1536 TIMING: 689000 CPU: 1810.62, 0.00261236/step Wall: 1810.62, 0.00261236/step, 6.75658 hours remaining, 207.941406 MB of memory in use. ENERGY: 689000 643.3139 1927.0605 1866.5834 103.2938 -213730.3858 18744.5426 0.0000 0.0000 34485.3484 -155960.2433 298.5423 -190445.5917 -155872.9324 298.6018 223.7448 248.6980 562674.4373 4.8414 4.9400 PRESSURE: 690000 10.7236 -38.4643 -48.362 -38.464 -302.848 27.0179 -48.3621 27.0176 -34.8544 GPRESSURE: 690000 27.4196 -56.66 76.1562 67.9712 -224.34 -6.14403 -154.966 14.0241 -30.7474 PRESSAVG: 690000 22.4294 -6.29592 34.6858 -6.29593 1.398 -11.7143 34.6858 -11.7143 -37.5084 GPRESSAVG: 690000 22.1709 -5.9887 34.7104 -6.63884 1.77379 -11.2401 34.7155 -11.7096 -37.6161 TIMING: 690000 CPU: 1813.22, 0.00259959/step Wall: 1813.22, 0.00259959/step, 6.72283 hours remaining, 207.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690000 621.7251 1892.3043 1864.2549 115.7064 -212785.6077 18004.6871 0.0000 0.0000 34451.5431 -155835.3868 298.2497 -190286.9299 -155733.7446 298.5519 -108.9929 -75.8894 562045.6744 -4.5603 -4.5572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 690000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 690000 WRITING COORDINATES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 691000 -109.121 -142.067 -94.8255 -142.066 16.8096 27.1616 -94.825 27.1627 31.8754 GPRESSURE: 691000 -60.4278 -209.269 -73.6391 -45.4355 58.2143 -22.0329 -110.57 -1.14609 53.028 PRESSAVG: 691000 -4.65334 5.75512 17.9224 5.75512 -7.60525 1.35485 17.9224 1.3548 12.3367 GPRESSAVG: 691000 -4.54165 5.44257 17.8163 6.19954 -7.62422 1.46762 18.1052 1.51907 12.4304 TIMING: 691000 CPU: 1815.85, 0.00262755/step Wall: 1815.85, 0.00262755/step, 6.79439 hours remaining, 207.941406 MB of memory in use. ENERGY: 691000 673.3551 1916.1936 1856.8803 99.7071 -212755.6936 18049.0491 0.0000 0.0000 34513.9825 -155646.5259 298.7902 -190160.5084 -155561.2138 299.2970 -20.1454 16.9382 562463.2055 0.0260 0.0882 PRESSURE: 692000 217.167 87.3634 -7.54416 87.3648 75.3989 -108.263 -7.54396 -108.263 4.63111 GPRESSURE: 692000 261.235 12.1844 36.0309 109.939 108.888 -65.8639 13.0351 -163.371 15.4244 PRESSAVG: 692000 25.6868 53.9717 5.10042 53.9717 -34.2513 -30.7289 5.10041 -30.7289 20.8102 GPRESSAVG: 692000 25.5686 54.0163 5.23638 53.7782 -34.5629 -31.2147 4.97835 -30.4402 20.9854 TIMING: 692000 CPU: 1818.44, 0.0025857/step Wall: 1818.44, 0.0025857/step, 6.68547 hours remaining, 207.941406 MB of memory in use. ENERGY: 692000 622.4508 1916.8538 1859.6715 106.9784 -212768.6009 18024.4660 0.0000 0.0000 34548.3397 -155689.8407 299.0876 -190238.1804 -155597.7989 299.1400 99.0657 128.5158 562505.6993 4.0819 3.9970 LDB: ============= START OF LOAD BALANCING ============== 1822.58 LDB: ============== END OF LOAD BALANCING =============== 1822.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1822.58 LDB: ============= START OF LOAD BALANCING ============== 1822.84 LDB: Largest compute 5787 load 0.023305 is 19.4% of average load 0.120189 LDB: Average compute 0.001368 is 1.1% of average load 0.120189 LDB: TIME 1822.84 LOAD: AVG 0.120189 MAX 0.170883 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.516 MB LDB: TIME 1822.84 LOAD: AVG 0.120189 MAX 0.170883 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: TIME 1822.84 LOAD: AVG 0.120189 MAX 0.170883 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1822.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1822.85 PRESSURE: 693000 51.5689 -151.14 70.7282 -151.141 56.834 -114.801 70.7288 -114.802 6.82846 GPRESSURE: 693000 65.1114 -101.647 68.0973 -158.981 76.2826 -112.287 93.7347 -82.1901 69.6271 PRESSAVG: 693000 -5.47127 -4.23499 38.295 -4.23496 25.2586 -25.5118 38.2949 -25.5118 -19.9151 GPRESSAVG: 693000 -5.03268 -4.10745 38.3071 -4.72392 25.2786 -25.3691 38.1263 -26.316 -20.0688 TIMING: 693000 CPU: 1821.04, 0.00260226/step Wall: 1821.04, 0.00260226/step, 6.72757 hours remaining, 206.972656 MB of memory in use. ENERGY: 693000 646.9339 1921.4711 1866.8344 112.4922 -212673.9700 17991.3210 0.0000 0.0000 34563.2698 -155571.6477 299.2169 -190134.9175 -155479.1022 299.9524 38.4105 70.3403 562134.2064 -0.0426 0.0591 PRESSURE: 694000 108.17 -23.2534 24.2595 -23.2532 59.6971 40.9624 24.2578 40.9626 -235.501 GPRESSURE: 694000 124.786 10.0135 56.3774 21.3202 84.0683 2.05756 37.7955 70.3794 -191.42 PRESSAVG: 694000 -18.6245 -35.8027 -17.9701 -35.8027 -16.0142 14.9828 -17.9701 14.9829 26.2755 GPRESSAVG: 694000 -19.1097 -35.677 -17.7106 -35.848 -15.9941 14.5525 -17.5284 15.6653 26.4955 TIMING: 694000 CPU: 1823.63, 0.00259339/step Wall: 1823.63, 0.00259339/step, 6.70391 hours remaining, 206.972656 MB of memory in use. ENERGY: 694000 626.9991 1848.4899 1831.3289 112.5301 -212735.7263 18072.4903 0.0000 0.0000 34641.8773 -155602.0108 299.8974 -190243.8880 -155500.5611 299.6845 -22.5446 5.8115 561644.9356 -2.7877 -2.8695 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 695000 WRITING COORDINATES TO RESTART FILE AT STEP 695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 695000 -138.947 15.8587 -30.7963 15.8586 237.725 -99.1666 -30.7964 -99.1672 251.125 GPRESSURE: 695000 -94.9969 20.0276 -22.709 -18.8432 278.045 -72.2972 -81.3271 -138.289 257.441 PRESSAVG: 695000 15.0817 -35.7613 25.7015 -35.7613 -0.611114 19.1547 25.7016 19.1548 -3.5486 GPRESSAVG: 695000 14.9777 -35.7388 25.5928 -35.4268 -0.32711 19.7106 25.6569 18.4804 -3.79318 TIMING: 695000 CPU: 1826.45, 0.00281965/step Wall: 1826.45, 0.00281965/step, 7.28802 hours remaining, 207.097656 MB of memory in use. ENERGY: 695000 657.6736 1886.0379 1864.5700 113.7626 -213167.7841 18404.6284 0.0000 0.0000 34478.1351 -155762.9765 298.4799 -190241.1116 -155670.9934 299.3819 116.6341 146.8296 560866.7900 3.6407 3.6191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 695000 PRESSURE: 696000 -51.9269 110.087 -42.6324 110.087 261.203 81.4289 -42.6319 81.4286 156.063 GPRESSURE: 696000 44.9357 172.238 -80.8885 40.2161 227.199 66.6053 17.4924 101.835 198.995 PRESSAVG: 696000 33.8259 -13.0425 21.988 -13.0425 -25.4317 41.7911 21.988 41.7911 -11.0894 GPRESSAVG: 696000 34.0817 -12.9753 22.2693 -12.912 -25.4936 41.4661 22.0693 42.0209 -11.0718 TIMING: 696000 CPU: 1829.06, 0.00260642/step Wall: 1829.06, 0.00260642/step, 6.73614 hours remaining, 207.097656 MB of memory in use. ENERGY: 696000 662.0457 1896.3507 1855.6111 111.7732 -213399.3673 18461.3009 0.0000 0.0000 34552.5567 -155859.7289 299.1241 -190412.2856 -155767.9318 298.6955 121.7796 157.0432 562711.2439 -0.8984 -0.8279 LDB: ============= START OF LOAD BALANCING ============== 1833.2 LDB: ============== END OF LOAD BALANCING =============== 1833.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1833.2 LDB: ============= START OF LOAD BALANCING ============== 1833.46 LDB: Largest compute 5787 load 0.020383 is 17.0% of average load 0.120182 LDB: Average compute 0.001368 is 1.1% of average load 0.120182 LDB: TIME 1833.46 LOAD: AVG 0.120182 MAX 0.172122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.484 MB LDB: TIME 1833.46 LOAD: AVG 0.120182 MAX 0.172122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 1833.46 LOAD: AVG 0.120182 MAX 0.172122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 1833.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1833.47 PRESSURE: 697000 203.713 74.3755 -208.588 74.3748 128.643 34.1841 -208.587 34.1833 -82.8372 GPRESSURE: 697000 317.164 -8.09997 -202.114 143.794 107.568 64.3141 -123.488 79.3604 -68.5689 PRESSAVG: 697000 -2.02974 -27.0397 -3.18377 -27.0397 -0.308613 28.5257 -3.18374 28.5257 -1.61592 GPRESSAVG: 697000 -1.99172 -27.3406 -3.1872 -26.5127 -0.498381 28.3061 -2.91716 29.0637 -1.54109 TIMING: 697000 CPU: 1831.66, 0.00260426/step Wall: 1831.66, 0.00260426/step, 6.72985 hours remaining, 208.253906 MB of memory in use. ENERGY: 697000 630.3866 1905.9330 1863.4849 100.8490 -213019.2269 18144.7489 0.0000 0.0000 34665.1969 -155708.6275 300.0993 -190373.8244 -155610.3654 299.6609 83.1729 118.7209 560388.9650 -1.3181 -1.3437 PRESSURE: 698000 -142.203 94.2524 86.6839 94.2535 -100.215 -12.035 86.6843 -12.0348 -261.46 GPRESSURE: 698000 -154.912 160.072 72.0438 76.5271 -62.418 9.89939 164.614 -26.095 -182.731 PRESSAVG: 698000 21.9707 -23.6331 -3.09365 -23.6331 -35.7045 -20.7596 -3.09366 -20.7596 8.14018 GPRESSAVG: 698000 21.8215 -23.2294 -3.02467 -24.2398 -35.3408 -20.6038 -3.52671 -20.8956 8.10718 TIMING: 698000 CPU: 1834.26, 0.00259799/step Wall: 1834.26, 0.00259799/step, 6.71293 hours remaining, 208.253906 MB of memory in use. ENERGY: 698000 669.6075 1861.5599 1865.7126 103.5645 -212770.6825 17841.6133 0.0000 0.0000 34585.4037 -155843.2210 299.4085 -190428.6247 -155751.0223 298.9557 -167.9593 -133.3535 561056.8504 -1.8645 -1.8040 PRESSURE: 699000 -111.03 128.39 174.06 128.39 -29.7303 -68.7391 174.061 -68.7394 -175.304 GPRESSURE: 699000 -22.6437 103.384 171.587 134.06 -46.1035 18.6897 144.351 -72.4871 -146.704 PRESSAVG: 699000 -2.68587 -6.69442 -7.20245 -6.69444 20.7729 6.21888 -7.20242 6.21883 -5.71536 GPRESSAVG: 699000 -2.63234 -6.99557 -7.28737 -6.37674 20.8941 6.33168 -7.01523 5.58631 -5.66245 TIMING: 699000 CPU: 1836.86, 0.00259832/step Wall: 1836.86, 0.00259832/step, 6.71304 hours remaining, 208.253906 MB of memory in use. ENERGY: 699000 630.2473 1888.1114 1854.4710 111.8285 -213005.8179 18065.0939 0.0000 0.0000 34552.9707 -155903.0953 299.1277 -190456.0659 -155799.9091 298.6817 -105.3545 -71.8171 561170.0249 4.1239 4.1998 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 700000 WRITING COORDINATES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART COORDINATES PRESSURE: 700000 -141.016 -81.7931 152.626 -81.7938 -170.37 101.424 152.627 101.424 90.0382 GPRESSURE: 700000 -124.422 -126.293 106.066 -44.6827 -89.6446 44.2271 139.608 38.7011 91.4415 PRESSAVG: 700000 64.0289 11.6483 2.40076 11.6483 0.113444 11.6796 2.40076 11.6796 -47.0058 GPRESSAVG: 700000 64.2683 11.9314 2.7071 11.1538 -0.402046 11.3937 2.28264 12.0326 -46.9493 TIMING: 700000 CPU: 1839.74, 0.00287753/step Wall: 1839.74, 0.00287753/step, 7.43362 hours remaining, 208.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700000 656.0952 1863.4108 1872.0823 116.4249 -213160.0821 18162.9698 0.0000 0.0000 34524.9391 -155964.1600 298.8851 -190489.0991 -155875.7945 299.1147 -73.7824 -40.8750 562428.3481 5.7122 5.6390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700000 WRITING VELOCITIES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1843.91 LDB: ============== END OF LOAD BALANCING =============== 1843.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1843.91 LDB: ============= START OF LOAD BALANCING ============== 1844.17 LDB: Largest compute 5787 load 0.023511 is 19.6% of average load 0.120170 LDB: Average compute 0.001371 is 1.1% of average load 0.120170 LDB: TIME 1844.18 LOAD: AVG 0.12017 MAX 0.170211 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.254 MB LDB: TIME 1844.18 LOAD: AVG 0.12017 MAX 0.170211 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: TIME 1844.18 LOAD: AVG 0.12017 MAX 0.170211 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1844.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1844.18 PRESSURE: 701000 47.9842 -135.447 38.3157 -135.446 -27.5063 -97.1504 38.3168 -97.1508 87.1694 GPRESSURE: 701000 79.1844 -99.2477 18.0504 -126.491 29.7152 -127.43 -2.81379 -108.114 92.3436 PRESSAVG: 701000 -36.5359 -19.5022 -8.53505 -19.5023 12.1713 -23.3798 -8.53505 -23.3798 16.1616 GPRESSAVG: 701000 -36.9744 -20.1382 -8.6779 -19.1274 12.5132 -23.1059 -8.31914 -23.5116 16.2026 TIMING: 701000 CPU: 1842.37, 0.00263887/step Wall: 1842.37, 0.00263887/step, 6.81635 hours remaining, 209.085938 MB of memory in use. ENERGY: 701000 631.5722 1906.7327 1863.3862 111.1434 -212921.2920 18243.6149 0.0000 0.0000 34447.2652 -155717.5775 298.2126 -190164.8427 -155624.2578 298.6307 35.8824 67.0811 561497.4795 -2.7343 -2.7529 PRESSURE: 702000 -125.831 -273.973 244.105 -273.972 50.0833 -88.7192 244.104 -88.7203 -251.907 GPRESSURE: 702000 -126.045 -302.869 217.185 -291.008 88.6389 -134.135 198.72 -10.7608 -186.412 PRESSAVG: 702000 5.18119 -1.21008 -5.99421 -1.21008 8.83396 5.77486 -5.99422 5.77481 -4.09308 GPRESSAVG: 702000 5.08602 -0.727532 -6.02145 -1.5685 8.82374 5.31933 -5.86796 5.93255 -4.12638 TIMING: 702000 CPU: 1844.98, 0.00260206/step Wall: 1844.98, 0.00260206/step, 6.72053 hours remaining, 209.085938 MB of memory in use. ENERGY: 702000 628.0044 1882.7532 1891.8866 100.3936 -212584.8603 18009.5038 0.0000 0.0000 34550.7821 -155521.5366 299.1088 -190072.3187 -155429.0836 299.4525 -109.2182 -74.6062 563831.4022 3.3074 3.2611 PRESSURE: 703000 288.032 -47.9162 108.609 -47.9167 186.918 113.506 108.607 113.507 69.8019 GPRESSURE: 703000 307.881 -10.3573 80.2199 -107.99 187.532 65.0566 79.2302 110.993 143.157 PRESSAVG: 703000 -2.10935 -8.63424 9.19272 -8.63425 -3.08385 -2.23028 9.19273 -2.2303 -6.45795 GPRESSAVG: 703000 -2.04347 -9.31353 9.45785 -8.16772 -3.31903 -1.35426 8.75936 -2.73747 -6.52619 TIMING: 703000 CPU: 1847.57, 0.00259745/step Wall: 1847.57, 0.00259745/step, 6.70791 hours remaining, 209.085938 MB of memory in use. ENERGY: 703000 652.9167 1923.7436 1870.9979 113.8050 -213354.9598 18551.4347 0.0000 0.0000 34829.1670 -155412.8949 301.5188 -190242.0619 -155318.7950 300.2601 181.5837 212.8565 560798.0300 -3.8837 -3.9629 PRESSURE: 704000 -83.9597 123.63 92.1165 123.63 -29.6758 -45.93 92.1159 -45.9295 -131.054 GPRESSURE: 704000 -92.6485 111.572 88.9065 138.099 -0.210139 -65.9356 141.715 -40.9585 -59.2534 PRESSAVG: 704000 -52.9708 34.9783 -13.0993 34.9783 32.4747 -1.29844 -13.0993 -1.29843 11.402 GPRESSAVG: 704000 -53.0168 35.2609 -13.0127 35.1315 32.524 -1.95448 -13.0207 -1.10801 11.0483 TIMING: 704000 CPU: 1850.17, 0.00259108/step Wall: 1850.17, 0.00259108/step, 6.69074 hours remaining, 209.085938 MB of memory in use. ENERGY: 704000 635.1383 1908.3208 1860.7782 110.1898 -212505.5710 17908.9502 0.0000 0.0000 34837.9655 -155244.2282 301.5949 -190082.1937 -155157.1131 300.0109 -81.5633 -50.7040 562097.5262 -3.0314 -3.1482 LDB: ============= START OF LOAD BALANCING ============== 1854.31 LDB: ============== END OF LOAD BALANCING =============== 1854.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1854.31 LDB: ============= START OF LOAD BALANCING ============== 1854.57 LDB: Largest compute 5787 load 0.023283 is 19.4% of average load 0.120216 LDB: Average compute 0.001377 is 1.1% of average load 0.120216 LDB: TIME 1854.57 LOAD: AVG 0.120216 MAX 0.170624 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.062 MB LDB: TIME 1854.57 LOAD: AVG 0.120216 MAX 0.170624 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: TIME 1854.57 LOAD: AVG 0.120216 MAX 0.170624 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1854.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1854.58 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 705000 WRITING COORDINATES TO RESTART FILE AT STEP 705000 FINISHED WRITING RESTART COORDINATES PRESSURE: 705000 -24.7314 -136.568 -35.704 -136.568 -143.083 100.363 -35.7038 100.363 365.9 GPRESSURE: 705000 21.2883 -96.6244 -16.4696 -99.6604 -104.512 39.6964 78.525 196.253 380.202 PRESSAVG: 705000 -35.6345 -8.32253 -8.40072 -8.32252 1.35225 26.0006 -8.4007 26.0006 35.3329 GPRESSAVG: 705000 -35.6716 -8.85324 -8.43289 -8.70278 1.39002 26.2192 -8.0123 26.0149 35.5534 TIMING: 705000 CPU: 1852.8, 0.00263522/step Wall: 1852.8, 0.00263522/step, 6.80399 hours remaining, 209.156250 MB of memory in use. ENERGY: 705000 655.1725 1867.2354 1846.6506 92.2950 -213020.5043 18283.7844 0.0000 0.0000 34665.2579 -155610.1085 300.0998 -190275.3664 -155513.5383 299.6493 66.0285 98.9929 563654.4144 0.3502 0.4240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 705000 WRITING VELOCITIES TO RESTART FILE AT STEP 705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 706000 -219.089 -8.32846 16.5074 -8.32976 -129.01 -1.67105 16.5081 -1.67119 -178.06 GPRESSURE: 706000 -188.82 29.17 4.12031 39.133 -142.728 -33.5917 3.29606 54.7721 -90.5704 PRESSAVG: 706000 15.0399 7.25374 -4.89102 7.25373 -32.8974 3.92891 -4.891 3.92889 26.4407 GPRESSAVG: 706000 14.8835 7.64541 -4.89489 7.441 -32.9989 3.81919 -5.12051 4.15193 26.5438 TIMING: 706000 CPU: 1855.39, 0.00259/step Wall: 1855.39, 0.00259/step, 6.68653 hours remaining, 209.156250 MB of memory in use. ENERGY: 706000 619.2459 1860.2628 1831.6077 105.9187 -212597.5712 17854.6734 0.0000 0.0000 34445.2066 -155880.6560 298.1948 -190325.8627 -155789.8902 298.4551 -175.3866 -140.7061 561596.2775 2.8610 2.8095 PRESSURE: 707000 -88.3125 -171.747 48.5388 -171.746 -84.8355 51.3042 48.539 51.3036 -262.406 GPRESSURE: 707000 11.2344 -175.134 99.2317 -121.199 -124.938 27.8953 -65.9786 47.2567 -219.288 PRESSAVG: 707000 40.9054 23.1122 12.0289 23.1122 -36.6205 -5.06751 12.0288 -5.06747 -20.294 GPRESSAVG: 707000 40.9551 23.4269 11.6562 23.0905 -36.6984 -4.88442 12.2782 -5.17568 -20.3552 TIMING: 707000 CPU: 1857.97, 0.00258293/step Wall: 1857.97, 0.00258293/step, 6.66755 hours remaining, 209.156250 MB of memory in use. ENERGY: 707000 646.6792 1889.9807 1849.6011 106.3192 -212845.5639 18052.5148 0.0000 0.0000 34651.5992 -155648.8697 299.9816 -190300.4690 -155548.1699 299.0615 -145.1846 -110.9972 562883.4588 -5.3364 -5.3661 PRESSURE: 708000 -78.0926 -165.947 -193.93 -165.946 -194.274 20.1738 -193.931 20.173 -25.77 GPRESSURE: 708000 -98.9397 -161.044 -219.842 -106.732 -111.966 24.4034 -171.805 34.0542 27.0008 PRESSAVG: 708000 8.44493 -11.0706 -29.3917 -11.0706 -59.0591 25.9265 -29.3917 25.9265 48.6852 GPRESSAVG: 708000 8.42403 -10.9104 -29.292 -11.2703 -58.8813 26.1396 -29.7568 25.6771 48.479 TIMING: 708000 CPU: 1860.56, 0.00258938/step Wall: 1860.56, 0.00258938/step, 6.68347 hours remaining, 209.156250 MB of memory in use. ENERGY: 708000 628.4004 1900.3104 1833.4983 96.7037 -212670.0550 18016.8675 0.0000 0.0000 34528.7916 -155665.4832 298.9184 -190194.2748 -155571.5619 299.2639 -99.3788 -61.3015 563623.4279 -0.6430 -0.6595 LDB: ============= START OF LOAD BALANCING ============== 1864.71 LDB: ============== END OF LOAD BALANCING =============== 1864.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1864.71 LDB: ============= START OF LOAD BALANCING ============== 1864.97 LDB: Largest compute 5787 load 0.022952 is 19.1% of average load 0.120129 LDB: Average compute 0.001371 is 1.1% of average load 0.120129 LDB: TIME 1864.97 LOAD: AVG 0.120129 MAX 0.16864 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.602 MB LDB: TIME 1864.97 LOAD: AVG 0.120129 MAX 0.16864 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: TIME 1864.97 LOAD: AVG 0.120129 MAX 0.16864 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1864.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1864.98 PRESSURE: 709000 -19.0382 -94.3495 139.409 -94.3491 -214.488 -143.622 139.409 -143.622 -274.538 GPRESSURE: 709000 -33.1903 -171.171 118.682 -76.5726 -148.108 -140.857 136.877 -120.606 -249.494 PRESSAVG: 709000 30.4383 -25.8931 1.13192 -25.8931 -27.6857 35.6636 1.13194 35.6636 -5.03548 GPRESSAVG: 709000 30.6321 -26.0673 1.05169 -25.8647 -27.8697 35.3579 1.49051 36.2054 -5.19923 TIMING: 709000 CPU: 1863.17, 0.00260735/step Wall: 1863.17, 0.00260735/step, 6.72914 hours remaining, 208.429688 MB of memory in use. ENERGY: 709000 637.5422 1882.0323 1865.7735 103.3542 -212787.9668 17842.8628 0.0000 0.0000 34628.9537 -155827.4481 299.7855 -190456.4019 -155733.4345 299.4016 -169.3545 -143.5976 562501.9371 -0.7610 -0.8123 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 710000 WRITING COORDINATES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 710000 -75.3414 -120.904 -183.761 -120.905 28.3997 -79.821 -183.76 -79.8228 168.384 GPRESSURE: 710000 -70.3014 -3.76739 -171.234 -124.62 67.0497 -175.004 -205.781 -14.3316 233.292 PRESSAVG: 710000 34.2517 -10.3022 -3.6031 -10.3022 -56.9159 11.5901 -3.60307 11.5901 33.3182 GPRESSAVG: 710000 34 -10.3417 -3.38384 -10.6324 -56.5734 11.5126 -3.89994 11.0433 33.3068 TIMING: 710000 CPU: 1865.89, 0.00271814/step Wall: 1865.89, 0.00271814/step, 7.0143 hours remaining, 208.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710000 643.1187 1825.9535 1867.2562 89.8855 -213009.2414 18050.5309 0.0000 0.0000 34585.7487 -155946.7479 299.4115 -190532.4966 -155850.0610 298.7278 40.4806 76.6802 560560.5268 3.5513 3.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 710000 PRESSURE: 711000 195.869 48.5671 -123.206 48.5669 -192.561 -52.874 -123.206 -52.8731 -27.6983 GPRESSURE: 711000 175.763 44.7914 -82.4458 -23.035 -111.002 -53.5721 -28.2623 24.8058 18.849 PRESSAVG: 711000 -1.54589 1.47964 -14.3965 1.4796 -9.81364 21.2118 -14.3965 21.2118 19.5877 GPRESSAVG: 711000 -1.66438 1.22812 -13.9343 1.79551 -9.71309 21.293 -14.3534 21.4176 19.6369 TIMING: 711000 CPU: 1868.48, 0.00259661/step Wall: 1868.48, 0.00259661/step, 6.69997 hours remaining, 208.632812 MB of memory in use. ENERGY: 711000 610.5325 1861.1298 1832.5532 103.7289 -213030.6518 18127.2378 0.0000 0.0000 34622.5880 -155872.8815 299.7304 -190495.4695 -155773.3355 298.6952 -8.1301 27.8702 562667.6143 2.7427 2.7531 PRESSURE: 712000 -105.546 19.1849 34.4854 19.1847 112.781 42.873 34.4868 42.873 -54.59 GPRESSURE: 712000 -81.4045 -49.9087 11.9701 -3.04799 123.788 25.7004 136.968 70.855 10.2194 PRESSAVG: 712000 -10.2664 -11.7527 -13.4731 -11.7527 2.232 -24.357 -13.4731 -24.357 17.2674 GPRESSAVG: 712000 -9.94333 -11.4901 -13.4584 -11.5246 1.86665 -24.365 -13.4414 -24.3377 17.3806 TIMING: 712000 CPU: 1871.08, 0.00259134/step Wall: 1871.08, 0.00259134/step, 6.68566 hours remaining, 208.632812 MB of memory in use. ENERGY: 712000 651.8684 1879.4595 1875.9532 104.5267 -212871.9091 18204.6646 0.0000 0.0000 34335.2745 -155820.1622 297.2431 -190155.4367 -155730.9921 298.9411 -15.7853 17.5342 562299.4329 3.0777 3.1013 LDB: ============= START OF LOAD BALANCING ============== 1875.22 LDB: ============== END OF LOAD BALANCING =============== 1875.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1875.22 LDB: ============= START OF LOAD BALANCING ============== 1875.48 LDB: Largest compute 5787 load 0.022092 is 18.4% of average load 0.120189 LDB: Average compute 0.001365 is 1.1% of average load 0.120189 LDB: TIME 1875.48 LOAD: AVG 0.120189 MAX 0.169794 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.488 MB LDB: TIME 1875.48 LOAD: AVG 0.120189 MAX 0.169794 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 1875.48 LOAD: AVG 0.120189 MAX 0.169794 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: ============== END OF LOAD BALANCING =============== 1875.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1875.49 PRESSURE: 713000 -143.755 60.9588 -96.2944 60.9593 -41.4314 -116.017 -96.294 -116.018 19.4842 GPRESSURE: 713000 -63.0989 -7.99397 -108.616 60.7191 -47.841 -19.0178 -145.961 -116.875 31.7431 PRESSAVG: 713000 -6.47687 17.2827 -5.93164 17.2827 -16.7436 5.20749 -5.93165 5.20746 38.2696 GPRESSAVG: 713000 -6.39767 17.5726 -5.93172 16.7829 -16.3782 5.78871 -6.14016 5.00573 38.0465 TIMING: 713000 CPU: 1873.68, 0.0026073/step Wall: 1873.68, 0.0026073/step, 6.7261 hours remaining, 208.832031 MB of memory in use. ENERGY: 713000 632.1040 1894.6789 1812.2991 110.8439 -212628.2541 18036.0334 0.0000 0.0000 34694.8870 -155447.4079 300.3563 -190142.2948 -155355.8279 299.2751 -55.2341 -26.3990 562460.5742 5.0164 5.0902 PRESSURE: 714000 -19.9903 134.313 -94.984 134.312 262.02 -99.5486 -94.9838 -99.5499 -4.22475 GPRESSURE: 714000 -3.58951 186.046 -149.72 111.023 283.289 -151.107 -96.7927 -157.543 40.3741 PRESSAVG: 714000 -4.27528 2.94732 4.24166 2.94731 -22.3194 -19.3181 4.24164 -19.3181 34.9916 GPRESSAVG: 714000 -4.19988 2.92349 3.8762 2.79448 -22.5085 -19.2521 4.64612 -18.8948 35.1666 TIMING: 714000 CPU: 1876.28, 0.00259288/step Wall: 1876.28, 0.00259288/step, 6.68819 hours remaining, 209.035156 MB of memory in use. ENERGY: 714000 653.0326 1902.8834 1856.4268 114.8222 -212587.7458 18075.8133 0.0000 0.0000 34427.5602 -155557.2074 298.0420 -189984.7675 -155473.3931 300.2049 79.2683 106.6911 560411.2407 2.7990 2.8194 PRESSURE: 715000 210.471 -55.0187 156.572 -55.0187 -215.668 -28.2371 156.573 -28.2359 152.249 GPRESSURE: 715000 264.752 -57.6039 178.186 -107.41 -187.57 -69.157 103.946 14.8759 159.725 PRESSAVG: 715000 5.26779 -4.12918 0.748685 -4.1292 -0.375359 5.73079 0.748717 5.7308 4.0682 GPRESSAVG: 715000 5.41286 -4.08889 0.775666 -3.8044 -0.339185 5.91643 0.437048 5.46705 4.08504 TIMING: 715000 CPU: 1878.87, 0.00259389/step Wall: 1878.87, 0.00259389/step, 6.69007 hours remaining, 209.035156 MB of memory in use. ENERGY: 715000 647.7406 1831.4437 1852.0078 105.3943 -213039.8134 18188.2746 0.0000 0.0000 34570.0585 -155844.8939 299.2757 -190414.9524 -155749.0364 298.9840 49.0173 78.9690 561390.8283 2.9869 3.0529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 715000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 715000 WRITING COORDINATES TO RESTART FILE AT STEP 715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 716000 18.1947 39.7549 -99.522 39.7548 -73.1792 32.8933 -99.5216 32.8928 -199.021 GPRESSURE: 716000 64.6945 61.1709 -89.1349 -45.4455 -24.0785 40.8217 -25.9818 28.4758 -194.198 PRESSAVG: 716000 14.7916 2.09216 20.8589 2.09215 20.8072 -49.5321 20.8589 -49.532 -23.108 GPRESSAVG: 716000 14.6542 1.80769 20.9875 1.86653 20.916 -50.1875 21.0811 -49.2469 -23.2208 TIMING: 716000 CPU: 1881.53, 0.00265931/step Wall: 1881.53, 0.00265931/step, 6.85807 hours remaining, 209.035156 MB of memory in use. ENERGY: 716000 647.7458 1897.4416 1859.1299 102.2866 -212617.6164 17948.4823 0.0000 0.0000 34396.1064 -155766.4238 297.7697 -190162.5302 -155672.3366 298.9210 -84.6684 -51.1939 561167.8041 4.1636 4.1165 LDB: ============= START OF LOAD BALANCING ============== 1885.67 LDB: ============== END OF LOAD BALANCING =============== 1885.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1885.67 LDB: ============= START OF LOAD BALANCING ============== 1885.93 LDB: Largest compute 5787 load 0.021681 is 18.0% of average load 0.120126 LDB: Average compute 0.001360 is 1.1% of average load 0.120126 LDB: TIME 1885.93 LOAD: AVG 0.120126 MAX 0.169715 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.762 MB LDB: TIME 1885.93 LOAD: AVG 0.120126 MAX 0.169715 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: TIME 1885.93 LOAD: AVG 0.120126 MAX 0.169715 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: ============== END OF LOAD BALANCING =============== 1885.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1885.94 PRESSURE: 717000 -130.481 72.7421 -10.8298 72.7427 18.2511 55.478 -10.8295 55.4784 232.059 GPRESSURE: 717000 -34.7294 115.957 -15.6971 110.757 31.5393 5.62183 -46.6764 44.8622 227.425 PRESSAVG: 717000 13.8399 -2.15673 24.025 -2.1567 28.8792 6.34554 24.0249 6.34557 -17.6971 GPRESSAVG: 717000 13.8165 -1.57896 24.4504 -2.28015 29.1161 6.6029 24.1967 5.83015 -18.1395 TIMING: 717000 CPU: 1884.13, 0.00260448/step Wall: 1884.13, 0.00260448/step, 6.71594 hours remaining, 206.968750 MB of memory in use. ENERGY: 717000 612.6154 1916.3708 1843.6323 113.0907 -213264.3885 18351.1609 0.0000 0.0000 34475.6273 -155951.8912 298.4582 -190427.5185 -155849.5950 299.1491 39.9430 74.7449 560880.8951 8.3406 8.2644 PRESSURE: 718000 120.379 -36.8611 -18.0908 -36.8609 -116.111 -33.8743 -18.0906 -33.8738 -75.4775 GPRESSURE: 718000 144.032 -93.1021 -10.6873 50.7827 -70.9088 -24.2519 60.4621 -71.5459 -36.1049 PRESSAVG: 718000 -10.5244 26.9351 -14.9887 26.9351 -8.67749 -5.30048 -14.9887 -5.30044 16.9507 GPRESSAVG: 718000 -10.4588 26.2758 -15.1397 27.1262 -9.29002 -5.38072 -14.936 -4.43864 17.2649 TIMING: 718000 CPU: 1886.73, 0.00260052/step Wall: 1886.73, 0.00260052/step, 6.705 hours remaining, 206.968750 MB of memory in use. ENERGY: 718000 603.0336 1844.5728 1851.6647 104.5249 -212980.6871 18105.6552 0.0000 0.0000 34540.3217 -155930.9143 299.0182 -190471.2359 -155833.6122 298.9986 -23.7364 12.3393 562649.6186 -0.7504 -0.8280 PRESSURE: 719000 -129.738 -86.2796 63.8198 -86.2798 -159.162 -15.6863 63.8198 -15.6861 -85.4708 GPRESSURE: 719000 -70.5881 -90.8323 42.2087 -169.063 -88.8559 15.043 28.8084 -112.742 -112.472 PRESSAVG: 719000 24.9664 7.10202 -2.81827 7.10201 14.6434 9.4183 -2.81824 9.41834 -22.3369 GPRESSAVG: 719000 24.4158 7.44024 -2.58052 7.16912 15.1502 9.77931 -2.57539 8.6171 -22.214 TIMING: 719000 CPU: 1889.34, 0.00260118/step Wall: 1889.34, 0.00260118/step, 6.706 hours remaining, 206.968750 MB of memory in use. ENERGY: 719000 618.8930 1866.9866 1860.6491 101.5578 -212681.7093 17959.8508 0.0000 0.0000 34262.4641 -156011.3079 296.6128 -190273.7720 -155914.1971 298.2160 -124.7902 -90.6387 562375.7696 5.7576 5.7840 PRESSURE: 720000 40.0066 -18.4628 63.6832 -18.4629 -36.4354 -9.97818 63.6825 -9.97807 -104.714 GPRESSURE: 720000 92.9194 0.883546 44.4232 -24.8062 9.17094 -39.1291 10.5776 90.3292 -96.8366 PRESSAVG: 720000 45.9418 -34.5292 29.6671 -34.5292 -3.59263 -1.08854 29.6671 -1.08853 -27.2715 GPRESSAVG: 720000 45.9528 -34.7889 29.2849 -34.604 -3.75994 -1.16652 29.1064 -0.823011 -27.4524 TIMING: 720000 CPU: 1891.94, 0.00260034/step Wall: 1891.94, 0.00260034/step, 6.70311 hours remaining, 206.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720000 647.0541 1861.9491 1877.6990 110.7851 -213110.1143 18232.7072 0.0000 0.0000 34485.3824 -155894.5374 298.5426 -190379.9198 -155790.8242 298.5966 -33.7143 1.7513 563532.5930 5.0259 4.9135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 720000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 720000 WRITING COORDINATES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1896.11 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1896.11 LDB: =============== DONE WITH MIGRATION ================ 1896.11 LDB: ============= START OF LOAD BALANCING ============== 1896.37 LDB: Largest compute 5787 load 0.021002 is 17.5% of average load 0.120241 LDB: Average compute 0.001357 is 1.1% of average load 0.120241 LDB: TIME 1896.38 LOAD: AVG 0.120241 MAX 0.171684 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.512 MB LDB: TIME 1896.38 LOAD: AVG 0.120241 MAX 0.171684 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: TIME 1896.38 LOAD: AVG 0.120241 MAX 0.171684 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: ============== END OF LOAD BALANCING =============== 1896.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1896.39 PRESSURE: 721000 -51.5221 -113.462 -1.65544 -113.463 -217.24 243.809 -1.6555 243.808 -158.528 GPRESSURE: 721000 -71.3924 -62.8912 3.86254 -164.892 -168.619 164.218 76.1322 254.229 -84.4494 PRESSAVG: 721000 -25.7281 1.09257 9.39241 1.09255 -21.1412 11.9565 9.39244 11.9564 40.5252 GPRESSAVG: 721000 -25.5639 1.41056 9.13074 1.04483 -21.5366 11.617 9.46237 12.0287 40.6848 TIMING: 721000 CPU: 1894.58, 0.00264131/step Wall: 1894.58, 0.00264131/step, 6.80799 hours remaining, 207.742188 MB of memory in use. ENERGY: 721000 651.9666 1840.0958 1860.2643 97.5829 -212783.1337 18024.8566 0.0000 0.0000 34573.3486 -155735.0190 299.3041 -190308.3676 -155640.3158 298.9804 -142.4298 -108.1536 562559.9102 -2.1147 -2.1386 PRESSURE: 722000 -40.2778 1.83981 -122.07 1.83963 -6.31981 -86.171 -122.07 -86.1707 -91.5342 GPRESSURE: 722000 -7.12175 -41.7037 19.1437 52.6892 72.7113 -4.92477 -208.015 -128.836 -109.287 PRESSAVG: 722000 5.45684 -8.9234 15.9309 -8.92339 15.2851 18.236 15.9309 18.2361 -14.0116 GPRESSAVG: 722000 5.38036 -8.96867 16.1238 -8.88984 15.3371 18.7511 15.9124 18.0194 -14.1935 TIMING: 722000 CPU: 1897.17, 0.0025896/step Wall: 1897.17, 0.0025896/step, 6.67399 hours remaining, 207.941406 MB of memory in use. ENERGY: 722000 652.7661 1873.3669 1869.8976 89.2285 -213351.7528 18294.5073 0.0000 0.0000 34495.2143 -156076.7721 298.6277 -190571.9865 -155980.3268 298.1609 -46.0439 -14.5658 561794.8440 2.2434 2.1747 PRESSURE: 723000 137.284 50.6555 -52.2097 50.6574 60.1559 -20.3144 -52.2092 -20.3127 142.403 GPRESSURE: 723000 110.081 -10.2382 -127.787 85.3256 135.883 -45.1568 30.4136 -14.1156 194.101 PRESSAVG: 723000 -31.8698 14.3209 -2.53646 14.3209 28.0703 11.176 -2.53647 11.176 19.0015 GPRESSAVG: 723000 -32.2664 14.0907 -2.57729 14.5111 28.0836 11.4364 -2.41505 10.6982 19.1253 TIMING: 723000 CPU: 1899.76, 0.00259431/step Wall: 1899.76, 0.00259431/step, 6.6854 hours remaining, 207.941406 MB of memory in use. ENERGY: 723000 644.1124 1826.2399 1856.3061 106.2498 -213106.6640 18266.4255 0.0000 0.0000 34678.5717 -155728.7587 300.2151 -190407.3304 -155639.3914 299.1301 113.2809 146.6886 561985.6880 5.0674 4.9808 PRESSURE: 724000 28.358 0.900516 70.2475 0.899935 -248.925 60.021 70.2476 60.021 48.1878 GPRESSURE: 724000 65.1663 63.9861 112.541 10.1174 -232.644 -17.089 112.736 89.2068 98.7893 PRESSAVG: 724000 -24.9584 -11.0354 10.2096 -11.0354 -5.47305 -3.83545 10.2096 -3.83541 20.2526 GPRESSAVG: 724000 -24.7852 -10.8479 10.3477 -11.0809 -5.32057 -4.37795 10.327 -3.27698 19.9412 TIMING: 724000 CPU: 1902.36, 0.00259585/step Wall: 1902.36, 0.00259585/step, 6.68863 hours remaining, 207.941406 MB of memory in use. ENERGY: 724000 640.6346 1904.3933 1853.6665 104.5319 -212486.3872 18110.4288 0.0000 0.0000 34480.7682 -155391.9638 298.5027 -189872.7320 -155292.8559 299.8085 -57.4596 -22.8963 564228.5908 -3.3929 -3.3882 LDB: ============= START OF LOAD BALANCING ============== 1906.5 LDB: ============== END OF LOAD BALANCING =============== 1906.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1906.5 LDB: ============= START OF LOAD BALANCING ============== 1906.76 LDB: Largest compute 5787 load 0.021978 is 18.3% of average load 0.120171 LDB: Average compute 0.001363 is 1.1% of average load 0.120171 LDB: TIME 1906.77 LOAD: AVG 0.120171 MAX 0.172541 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.516 MB LDB: TIME 1906.77 LOAD: AVG 0.120171 MAX 0.172541 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: TIME 1906.77 LOAD: AVG 0.120171 MAX 0.172541 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: ============== END OF LOAD BALANCING =============== 1906.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1906.77 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 725000 WRITING COORDINATES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 725000 -334.011 -141.475 89.5232 -141.476 -99.047 44.4867 89.5232 44.4861 -17.0148 GPRESSURE: 725000 -279.916 -167.933 121.882 -116.354 -70.124 9.29777 81.5449 110.322 21.9709 PRESSAVG: 725000 -27.6625 -7.94499 -15.9924 -7.945 -14.3212 -0.663714 -15.9923 -0.663715 36.4739 GPRESSAVG: 725000 -27.7996 -7.62557 -15.8774 -7.93473 -14.3529 0.0392441 -15.5421 -0.915227 36.6588 TIMING: 725000 CPU: 1904.99, 0.00262809/step Wall: 1904.99, 0.00262809/step, 6.77099 hours remaining, 207.355469 MB of memory in use. ENERGY: 725000 637.5721 1901.2122 1841.5739 101.3388 -212447.6712 17897.5720 0.0000 0.0000 34645.1454 -155423.2568 299.9257 -190068.4022 -155335.1210 299.7425 -150.0243 -109.3565 564335.3203 -1.8366 -1.8312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 725000 PRESSURE: 726000 -1.41174 45.7559 -22.0082 45.7551 -207.401 -22.7986 -22.0089 -22.797 -195.432 GPRESSURE: 726000 7.50226 -45.1251 -13.2751 102.09 -88.3866 -41.9805 -77.024 -23.2057 -221.907 PRESSAVG: 726000 6.444 -2.84685 -9.49993 -2.84686 11.0136 37.7704 -9.49993 37.7704 -7.21881 GPRESSAVG: 726000 6.48821 -2.77684 -9.56784 -2.79634 11.1721 37.312 -9.94796 38.0944 -7.68859 TIMING: 726000 CPU: 1907.58, 0.00259437/step Wall: 1907.58, 0.00259437/step, 6.68339 hours remaining, 207.355469 MB of memory in use. ENERGY: 726000 640.7168 1905.0078 1844.0504 92.0643 -212418.8633 17855.1077 0.0000 0.0000 34667.5248 -155414.3915 300.1194 -190081.9163 -155322.2243 299.8153 -134.7483 -100.9306 561979.1010 3.4129 3.3239 PRESSURE: 727000 -115.293 37.9737 99.6799 37.9737 -273.614 32.6352 99.6806 32.6354 33.1876 GPRESSURE: 727000 -83.8951 53.6555 76.8807 26.0033 -264.329 47.7385 86.4955 2.34297 96.2178 PRESSAVG: 727000 -7.03059 5.38709 8.75062 5.3871 14.6507 0.932221 8.75064 0.932296 -7.79404 GPRESSAVG: 727000 -7.2402 5.07208 8.44846 4.95285 14.5132 1.17377 8.60819 0.804139 -7.35345 TIMING: 727000 CPU: 1910.18, 0.00259652/step Wall: 1910.18, 0.00259652/step, 6.6882 hours remaining, 207.355469 MB of memory in use. ENERGY: 727000 662.6455 1858.8873 1837.3794 114.2572 -213396.1362 18231.3302 0.0000 0.0000 34623.0411 -156068.5955 299.7343 -190691.6366 -155970.9911 298.9395 -118.5730 -84.0021 561772.7763 -0.0580 -0.0268 PRESSURE: 728000 6.29349 52.303 76.2247 52.3033 200.899 18.5456 76.2241 18.5459 297.462 GPRESSURE: 728000 81.0521 92.3546 98.2317 6.1194 191.903 16.9398 89.5499 80.9492 332.311 PRESSAVG: 728000 44.7151 1.0845 3.48734 1.0845 -19.6661 -22.8716 3.48734 -22.8717 -33.7022 GPRESSAVG: 728000 44.9208 0.930541 3.79802 1.20952 -19.6776 -23.281 3.53027 -22.653 -34.1236 TIMING: 728000 CPU: 1912.77, 0.00259687/step Wall: 1912.77, 0.00259687/step, 6.68838 hours remaining, 207.355469 MB of memory in use. ENERGY: 728000 638.5808 1883.6214 1841.2108 91.2471 -213356.7230 18308.6189 0.0000 0.0000 34509.1818 -156084.2622 298.7486 -190593.4440 -155987.0988 298.0901 168.2183 201.7555 559763.3354 -2.8844 -2.9602 LDB: ============= START OF LOAD BALANCING ============== 1916.91 LDB: ============== END OF LOAD BALANCING =============== 1916.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1916.92 LDB: ============= START OF LOAD BALANCING ============== 1917.18 LDB: Largest compute 5787 load 0.021057 is 17.5% of average load 0.120240 LDB: Average compute 0.001362 is 1.1% of average load 0.120240 LDB: TIME 1917.18 LOAD: AVG 0.12024 MAX 0.170812 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.809 MB LDB: TIME 1917.18 LOAD: AVG 0.12024 MAX 0.170812 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.012 MB LDB: TIME 1917.18 LOAD: AVG 0.12024 MAX 0.170812 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.012 MB LDB: ============== END OF LOAD BALANCING =============== 1917.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1917.19 PRESSURE: 729000 -148.214 -56.8272 -83.8041 -56.8269 -81.5874 -12.785 -83.8044 -12.7847 -30.8502 GPRESSURE: 729000 -99.4024 -12.0618 -17.0612 -90.7224 -73.4613 -83.5816 -131.976 -77.0436 26.9035 PRESSAVG: 729000 29.1232 -1.08758 2.34196 -1.08758 -26.4057 -1.26478 2.34197 -1.26478 15.4269 GPRESSAVG: 729000 29.0395 -1.0487 2.55761 -0.852127 -26.635 -0.564013 2.17775 -1.63593 15.6381 TIMING: 729000 CPU: 1915.38, 0.00260897/step Wall: 1915.38, 0.00260897/step, 6.71882 hours remaining, 206.191406 MB of memory in use. ENERGY: 729000 609.2373 1920.5902 1837.3672 109.3985 -212585.6726 17976.0396 0.0000 0.0000 34378.2764 -155754.7635 297.6154 -190133.0399 -155657.4144 298.5821 -86.8840 -48.6534 562806.1417 6.0481 6.0142 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 730000 WRITING COORDINATES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART COORDINATES PRESSURE: 730000 -29.6665 -2.49232 50.0543 -2.49255 81.133 230.897 50.0535 230.897 -112.567 GPRESSURE: 730000 -26.3263 6.70699 52.1585 24.7315 153.396 141.915 89.9701 277.744 -90.834 PRESSAVG: 730000 -37.8543 7.57897 -9.64874 7.57899 18.5358 23.1853 -9.64875 23.1853 15.266 GPRESSAVG: 730000 -37.639 7.59688 -9.71793 7.41613 18.4588 22.6561 -9.02888 23.2671 15.2305 TIMING: 730000 CPU: 1918.03, 0.00265184/step Wall: 1918.03, 0.00265184/step, 6.8285 hours remaining, 206.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730000 630.1067 1865.3001 1843.8879 117.8844 -213729.8054 18499.2836 0.0000 0.0000 34712.3067 -156061.0360 300.5071 -190773.3427 -155964.7177 298.9002 -20.3669 12.0786 562479.6009 -1.3508 -1.3166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 730000 WRITING VELOCITIES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 731000 -92.5349 -118.139 -15.6365 -118.137 -40.805 -35.4437 -15.6362 -35.444 -218.335 GPRESSURE: 731000 -73.9612 -144.635 13.4122 -84.5059 -13.1326 -72.6442 -33.4789 -49.7775 -167.449 PRESSAVG: 731000 3.48264 -13.1496 2.0634 -13.1496 -20.4593 2.5619 2.06341 2.56195 23.4752 GPRESSAVG: 731000 3.40665 -13.0843 1.70364 -13.3593 -20.2158 2.51698 1.73784 2.7149 23.4044 TIMING: 731000 CPU: 1920.64, 0.00260657/step Wall: 1920.64, 0.00260657/step, 6.71119 hours remaining, 206.390625 MB of memory in use. ENERGY: 731000 651.5999 1841.8531 1867.4959 107.4696 -212900.0936 18067.3380 0.0000 0.0000 34497.6258 -155866.7114 298.6486 -190364.3372 -155774.2215 299.0345 -117.2249 -84.8476 562638.8485 2.1662 2.1984 PRESSURE: 732000 200.3 179.179 65.4524 179.179 -88.7348 -135.953 65.4532 -135.952 -186.978 GPRESSURE: 732000 154.923 99.0702 50.6913 273.116 -31.8727 -148.294 70.6433 -61.6774 -97.0056 PRESSAVG: 732000 18.2717 24.0597 0.818728 24.0598 -35.194 -5.87556 0.818748 -5.87549 8.71443 GPRESSAVG: 732000 18.31 24.3711 1.21767 23.9895 -35.1397 -5.87937 0.698506 -5.85597 8.7477 TIMING: 732000 CPU: 1923.23, 0.00259002/step Wall: 1923.23, 0.00259002/step, 6.66786 hours remaining, 206.390625 MB of memory in use. ENERGY: 732000 658.9823 1918.3623 1840.0772 107.2807 -213017.0492 18174.6200 0.0000 0.0000 34471.9493 -155845.7774 298.4263 -190317.7267 -155750.2658 298.1879 -25.1374 8.6816 560081.9703 -2.7360 -2.6940 LDB: ============= START OF LOAD BALANCING ============== 1927.37 LDB: ============== END OF LOAD BALANCING =============== 1927.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1927.38 LDB: ============= START OF LOAD BALANCING ============== 1927.64 LDB: Largest compute 5787 load 0.020789 is 17.3% of average load 0.120157 LDB: Average compute 0.001361 is 1.1% of average load 0.120157 LDB: TIME 1927.64 LOAD: AVG 0.120157 MAX 0.170853 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.414 MB LDB: TIME 1927.64 LOAD: AVG 0.120157 MAX 0.170853 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: TIME 1927.64 LOAD: AVG 0.120157 MAX 0.170853 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1927.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1927.65 PRESSURE: 733000 -97.2747 45.7761 -156.979 45.7774 -109.157 -37.1336 -156.978 -37.134 67.918 GPRESSURE: 733000 -133.3 22.3999 -108.508 91.2958 -54.401 -71.646 -187.88 -53.0533 147.121 PRESSAVG: 733000 23.3032 7.61117 25.7562 7.6112 -42.1088 -12.0486 25.7561 -12.0486 29.8781 GPRESSAVG: 733000 23.1728 7.23125 25.7763 7.85406 -42.2612 -11.6263 25.7777 -12.3981 30.0189 TIMING: 733000 CPU: 1925.84, 0.00261059/step Wall: 1925.84, 0.00261059/step, 6.72009 hours remaining, 207.933594 MB of memory in use. ENERGY: 733000 634.6331 1926.4172 1836.6547 114.7052 -212666.5827 18076.1047 0.0000 0.0000 34208.6139 -155869.4540 296.1466 -190078.0678 -155780.1368 298.6716 -46.1711 -13.5267 561699.8427 3.6908 3.6435 PRESSURE: 734000 -169.362 140.999 31.9669 140.999 -113.439 78.6333 31.9676 78.634 105.114 GPRESSURE: 734000 -118.707 141.84 27.994 74.3045 -88.8274 69.4591 -41.6363 86.2434 140.625 PRESSAVG: 734000 14.6749 -0.582539 -0.641481 -0.582537 -23.5168 -0.264789 -0.641496 -0.264795 20.5848 GPRESSAVG: 734000 14.6663 -0.219589 -0.900874 -0.720935 -23.3944 -0.564341 -0.368129 0.101605 20.3576 TIMING: 734000 CPU: 1928.43, 0.00259079/step Wall: 1928.43, 0.00259079/step, 6.66842 hours remaining, 208.003906 MB of memory in use. ENERGY: 734000 655.5400 1907.4178 1844.2273 106.1404 -213078.3761 18090.8269 0.0000 0.0000 34613.9505 -155860.2732 299.6556 -190474.2237 -155763.9663 299.1619 -59.2291 -22.3030 561592.1241 3.9143 3.8765 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 735000 WRITING COORDINATES TO RESTART FILE AT STEP 735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 735000 -459.077 -78.9652 -32.0134 -78.9661 -230.12 -23.702 -32.0132 -23.7027 -259.981 GPRESSURE: 735000 -378.027 -44.5058 -72.9287 -53.0974 -203.056 -62.2972 -11.4484 70.9239 -269.819 PRESSAVG: 735000 -15.2354 17.8179 10.7931 17.8179 14.0511 -19.853 10.7931 -19.8531 16.4822 GPRESSAVG: 735000 -15.1158 17.6111 10.537 17.8888 13.9259 -19.8836 10.8288 -20.2757 16.3351 TIMING: 735000 CPU: 1931.25, 0.00282112/step Wall: 1931.25, 0.00282112/step, 7.26046 hours remaining, 208.003906 MB of memory in use. ENERGY: 735000 678.4152 1938.7345 1850.2476 108.4808 -212970.9269 17952.4332 0.0000 0.0000 34540.5110 -155902.1047 299.0199 -190442.6157 -155809.8006 298.8305 -316.3930 -283.6340 562155.9396 5.0993 5.0484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 735000 PRESSURE: 736000 73.6197 -174.42 -195.743 -174.421 -34.5736 -111.065 -195.743 -111.065 -98.6107 GPRESSURE: 736000 28.7581 -165.607 -94.2088 -163.507 31.218 -64.1145 -188.888 -151.716 -10.1274 PRESSAVG: 736000 8.7549 -7.53792 0.868498 -7.53794 14.1213 14.1489 0.868498 14.1489 -22.2925 GPRESSAVG: 736000 8.72161 -7.58474 1.14176 -7.51242 14.0021 14.6027 0.606326 14.2195 -22.2698 TIMING: 736000 CPU: 1933.86, 0.00260366/step Wall: 1933.86, 0.00260366/step, 6.70007 hours remaining, 208.003906 MB of memory in use. ENERGY: 736000 639.1521 1939.4650 1878.9191 113.4229 -213148.9080 18215.3547 0.0000 0.0000 34600.2259 -155762.3682 299.5368 -190362.5941 -155671.3514 299.4313 -19.8549 16.6162 561397.4086 0.1946 0.1513 LDB: ============= START OF LOAD BALANCING ============== 1938 LDB: ============== END OF LOAD BALANCING =============== 1938 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1938 LDB: ============= START OF LOAD BALANCING ============== 1938.26 LDB: Largest compute 5787 load 0.020693 is 17.2% of average load 0.120169 LDB: Average compute 0.001358 is 1.1% of average load 0.120169 LDB: TIME 1938.26 LOAD: AVG 0.120169 MAX 0.173755 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.445 MB LDB: TIME 1938.26 LOAD: AVG 0.120169 MAX 0.173755 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: TIME 1938.26 LOAD: AVG 0.120169 MAX 0.173755 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1938.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1938.27 PRESSURE: 737000 -316.976 -183.294 -241.666 -183.296 224.558 180.315 -241.665 180.314 -86.176 GPRESSURE: 737000 -252.839 -172.426 -73.5533 -124.138 201.078 138.165 -267.235 162.382 -26.0061 PRESSAVG: 737000 -14.4662 -25.314 -8.94434 -25.314 -5.01318 -33.0829 -8.94433 -33.0829 30.9367 GPRESSAVG: 737000 -14.2689 -25.2305 -8.95884 -25.3685 -5.25987 -33.6015 -8.61116 -33.0554 30.9071 TIMING: 737000 CPU: 1936.46, 0.00260572/step Wall: 1936.46, 0.00260572/step, 6.70467 hours remaining, 207.484375 MB of memory in use. ENERGY: 737000 613.8207 1931.2375 1889.2662 111.4776 -212545.2586 18002.8854 0.0000 0.0000 34526.3462 -155470.2250 298.8972 -189996.5712 -155379.7661 300.3120 -59.5315 -25.9225 562993.0282 3.8191 3.7928 PRESSURE: 738000 -49.291 166.622 -47.1159 166.623 169.6 -175.232 -47.1163 -175.232 -177.719 GPRESSURE: 738000 -11.372 114.524 -13.6151 88.4889 182.467 -207.507 -136.957 -136.743 -132.204 PRESSAVG: 738000 -16.3881 2.31214 11.7251 2.31212 5.51523 2.15948 11.7251 2.15952 -4.059 GPRESSAVG: 738000 -16.6067 2.06714 11.4852 2.11031 5.55841 2.13842 11.2227 1.82361 -3.88185 TIMING: 738000 CPU: 1939.06, 0.00259284/step Wall: 1939.06, 0.00259284/step, 6.67081 hours remaining, 207.484375 MB of memory in use. ENERGY: 738000 632.1644 1880.5056 1860.3464 104.4721 -213043.4255 18300.2927 0.0000 0.0000 34616.3102 -155649.3340 299.6761 -190265.6442 -155541.9051 299.2343 -19.1365 12.9637 561718.9897 -4.9773 -4.9767 PRESSURE: 739000 159.225 -145.661 -17.9012 -145.662 -17.6854 -5.94097 -17.901 -5.94003 -77.194 GPRESSURE: 739000 167.022 -91.5867 -18.4414 -247.42 6.34803 -4.52851 -12.8565 -7.64481 -7.57312 PRESSAVG: 739000 64.37 4.19167 -4.41909 4.1917 -24.435 8.36774 -4.41906 8.36773 -32.3715 GPRESSAVG: 739000 64.3921 4.28799 -4.45412 4.12227 -24.2478 8.62023 -4.01596 8.36844 -32.6346 TIMING: 739000 CPU: 1941.65, 0.00259338/step Wall: 1941.65, 0.00259338/step, 6.67147 hours remaining, 207.484375 MB of memory in use. ENERGY: 739000 636.7303 1883.9066 1820.2169 99.3977 -212401.8816 18084.9337 0.0000 0.0000 34229.4617 -155647.2346 296.3271 -189876.6963 -155555.4458 299.4512 21.4485 55.2656 561676.6189 2.5212 2.5032 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 740000 WRITING COORDINATES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 740000 51.93 -7.28252 86.7787 -7.28207 59.6583 31.9917 86.7784 31.9924 135.852 GPRESSURE: 740000 83.1573 -54.0807 165.657 -10.8643 92.7159 39.5238 103.298 1.3864 165.258 PRESSAVG: 740000 17.2498 -2.43318 -8.76678 -2.43316 15.8857 26.5927 -8.76676 26.5928 -20.408 GPRESSAVG: 740000 17.3779 -2.22812 -8.88709 -2.19865 15.4994 26.7927 -8.91363 26.674 -20.2831 TIMING: 740000 CPU: 1944.26, 0.00260846/step Wall: 1944.26, 0.00260846/step, 6.70954 hours remaining, 207.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740000 615.9245 1896.2427 1870.2370 112.4529 -213140.1916 18318.6820 0.0000 0.0000 34524.9526 -155801.6999 298.8852 -190326.6525 -155715.7877 299.6285 82.4802 113.7105 561514.0705 4.2425 4.1981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 740000 LDB: ============= START OF LOAD BALANCING ============== 1948.4 LDB: ============== END OF LOAD BALANCING =============== 1948.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1948.4 LDB: ============= START OF LOAD BALANCING ============== 1948.66 LDB: Largest compute 5787 load 0.022367 is 18.6% of average load 0.120040 LDB: Average compute 0.001357 is 1.1% of average load 0.120040 LDB: TIME 1948.66 LOAD: AVG 0.12004 MAX 0.170158 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.742 MB LDB: TIME 1948.67 LOAD: AVG 0.12004 MAX 0.170158 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 1948.67 LOAD: AVG 0.12004 MAX 0.170158 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: ============== END OF LOAD BALANCING =============== 1948.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1948.67 PRESSURE: 741000 -148.992 140.026 8.17614 140.026 49.2416 -67.6629 8.17545 -67.6633 -5.32294 GPRESSURE: 741000 -73.721 65.3553 -27.0701 164.139 15.6273 -126.941 -23.1046 17.5014 52.9513 PRESSAVG: 741000 13.5882 31.113 0.992826 31.1131 -15.1347 -6.54008 0.992884 -6.54014 -14.5507 GPRESSAVG: 741000 13.4885 31.2208 1.69819 30.8023 -15.0944 -7.13093 1.37432 -6.1723 -14.474 TIMING: 741000 CPU: 1946.87, 0.00260866/step Wall: 1946.87, 0.00260866/step, 6.70933 hours remaining, 207.031250 MB of memory in use. ENERGY: 741000 678.1782 1913.9397 1837.7427 99.0949 -213266.4665 18170.6599 0.0000 0.0000 34611.4246 -155955.4265 299.6338 -190566.8511 -155861.6831 298.3049 -35.0244 -1.7141 561760.7811 -5.3657 -5.3600 PRESSURE: 742000 -101.783 11.0568 -83.7819 11.0581 -65.0704 -250.97 -83.7825 -250.969 -55.1447 GPRESSURE: 742000 -105.243 -7.67745 -72.8169 75.3575 -25.0374 -214.303 -120.058 -299.315 11.6864 PRESSAVG: 742000 1.63418 12.4793 10.9186 12.4794 -9.10946 -23.4251 10.9186 -23.4251 11.3222 GPRESSAVG: 742000 1.46187 12.0291 10.6351 13.1127 -8.78235 -23.2643 10.7688 -23.7421 11.2138 TIMING: 742000 CPU: 1949.46, 0.00259347/step Wall: 1949.46, 0.00259347/step, 6.66953 hours remaining, 207.234375 MB of memory in use. ENERGY: 742000 626.1784 1905.6605 1842.2360 109.6245 -212921.5341 18150.2829 0.0000 0.0000 34334.4195 -155953.1323 297.2357 -190287.5519 -155858.0559 298.7393 -73.9992 -39.5314 562609.0130 1.2823 1.2978 PRESSURE: 743000 126.057 140.677 -81.304 140.677 200.019 170.899 -81.3043 170.9 185.349 GPRESSURE: 743000 146.879 92.2323 -93.135 54.0598 254.75 182.729 -54.2214 191.294 214.301 PRESSAVG: 743000 -5.15008 5.5688 23.3092 5.56879 -11.53 9.87772 23.3092 9.8777 26.5021 GPRESSAVG: 743000 -5.07881 5.7632 23.155 5.0795 -11.756 10.0014 23.4142 10.2033 26.6312 TIMING: 743000 CPU: 1952.05, 0.00259104/step Wall: 1952.05, 0.00259104/step, 6.66258 hours remaining, 207.234375 MB of memory in use. ENERGY: 743000 608.8943 1861.7234 1865.3957 102.2885 -213255.2498 18312.1843 0.0000 0.0000 34514.1857 -155990.5778 298.7920 -190504.7635 -155894.2077 297.8817 170.4748 205.3100 562168.4024 3.2740 3.2655 PRESSURE: 744000 -347.132 42.0791 62.4375 42.0788 -379.99 48.8079 62.4385 48.8083 -469.566 GPRESSURE: 744000 -324.72 55.8841 94.5194 9.66414 -366.089 18.7613 15.7689 39.1846 -416.544 PRESSAVG: 744000 4.34526 -36.3619 -17.797 -36.3619 -19.2447 2.18562 -17.797 2.18563 14.0218 GPRESSAVG: 744000 4.4394 -36.3665 -18.1909 -36.2468 -19.3571 2.38454 -17.8347 2.10604 13.9605 TIMING: 744000 CPU: 1954.64, 0.00259367/step Wall: 1954.64, 0.00259367/step, 6.66863 hours remaining, 207.234375 MB of memory in use. ENERGY: 744000 668.4857 1860.8541 1832.8555 110.4761 -212684.9194 17746.6636 0.0000 0.0000 34387.0222 -156078.5622 297.6911 -190465.5844 -155982.1383 298.0863 -398.8962 -369.1178 564382.6884 -0.2925 -0.3190 LDB: ============= START OF LOAD BALANCING ============== 1958.78 LDB: ============== END OF LOAD BALANCING =============== 1958.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1958.78 LDB: ============= START OF LOAD BALANCING ============== 1959.04 LDB: Largest compute 5787 load 0.022571 is 18.8% of average load 0.120146 LDB: Average compute 0.001360 is 1.1% of average load 0.120146 LDB: TIME 1959.05 LOAD: AVG 0.120146 MAX 0.170761 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.035 MB LDB: TIME 1959.05 LOAD: AVG 0.120146 MAX 0.170761 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.035 MB LDB: TIME 1959.05 LOAD: AVG 0.120146 MAX 0.170761 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.035 MB LDB: ============== END OF LOAD BALANCING =============== 1959.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1959.05 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 745000 WRITING COORDINATES TO RESTART FILE AT STEP 745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 745000 280.03 -28.125 -54.8273 -28.1257 88.0575 86.7174 -54.8279 86.717 -8.28119 GPRESSURE: 745000 346.169 63.9509 30.8756 -89.8443 124.947 29.6387 -182.778 65.568 -18.0336 PRESSAVG: 745000 3.14998 -10.291 24.9097 -10.2911 -19.1807 12.0446 24.9096 12.0446 22.7999 GPRESSAVG: 745000 3.2179 -10.5019 24.7642 -10.3075 -19.2586 11.7001 25.0912 11.8303 22.7355 TIMING: 745000 CPU: 1957.32, 0.00267721/step Wall: 1957.32, 0.00267721/step, 6.88266 hours remaining, 208.960938 MB of memory in use. ENERGY: 745000 616.5160 1822.0590 1854.9923 105.9434 -212993.8314 18358.6525 0.0000 0.0000 34749.5884 -155486.0798 300.8299 -190235.6682 -155397.3698 298.9657 119.9354 151.0274 563526.5502 2.2564 2.2316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 745000 PRESSURE: 746000 -146.988 74.396 -107.918 74.3969 5.51091 133.003 -107.918 133.003 -143.2 GPRESSURE: 746000 -150.637 215.728 -139.662 26.3202 40.3225 48.2406 -125.76 158.329 -59.538 PRESSAVG: 746000 6.51293 5.27242 -3.98086 5.27238 -3.35272 -0.723398 -3.98088 -0.723423 -36.3942 GPRESSAVG: 746000 6.6295 5.49532 -3.68235 5.12604 -3.38329 -0.65153 -3.94973 -0.713323 -36.6677 TIMING: 746000 CPU: 1959.92, 0.00259886/step Wall: 1959.92, 0.00259886/step, 6.68052 hours remaining, 208.960938 MB of memory in use. ENERGY: 746000 672.6465 1919.5712 1859.4750 92.9775 -212775.9197 18057.4400 0.0000 0.0000 34623.0582 -155550.7514 299.7345 -190173.8096 -155458.9708 299.6883 -94.8922 -56.6175 562449.7420 -11.0780 -11.1405 PRESSURE: 747000 -115.176 -29.315 -17.9085 -29.3147 -301.563 -16.9615 -17.9076 -16.9622 -29.8195 GPRESSURE: 747000 -58.2378 2.30758 -8.48286 4.67319 -287.103 -26.3206 -51.3374 -34.0022 11.9978 PRESSAVG: 747000 6.29788 18.01 -6.10232 18.01 7.15752 -5.72756 -6.10233 -5.72757 -21.8937 GPRESSAVG: 747000 6.44394 17.565 -6.13509 18.4199 6.88525 -5.30212 -6.21168 -5.63857 -21.5554 TIMING: 747000 CPU: 1962.52, 0.00260337/step Wall: 1962.52, 0.00260337/step, 6.69139 hours remaining, 208.960938 MB of memory in use. ENERGY: 747000 658.6532 1851.2433 1858.1647 108.8295 -212642.0403 17968.6570 0.0000 0.0000 34492.8211 -155703.6715 298.6070 -190196.4927 -155612.0197 299.0776 -148.8529 -111.1145 563554.1408 -2.8128 -2.7421 PRESSURE: 748000 -71.7843 -26.1638 -79.1394 -26.1638 -196.491 -43.4776 -79.1378 -43.478 -382.175 GPRESSURE: 748000 -81.9158 28.7767 -35.1507 -29.0509 -162.252 -71.5247 -89.0855 -58.6246 -307.284 PRESSAVG: 748000 -16.8818 10.5396 2.09068 10.5396 14.3759 -5.67243 2.09069 -5.67245 2.4857 GPRESSAVG: 748000 -17.221 10.7231 2.24534 10.2283 14.6202 -5.81136 2.13051 -5.65819 2.39114 TIMING: 748000 CPU: 1965.11, 0.00259026/step Wall: 1965.11, 0.00259026/step, 6.65696 hours remaining, 208.960938 MB of memory in use. ENERGY: 748000 645.6008 1867.6523 1885.4040 108.3329 -212512.5956 17820.4001 0.0000 0.0000 34452.1334 -155733.0721 298.2548 -190185.2055 -155637.9974 299.2930 -216.8167 -183.8174 562335.5411 -0.0067 -0.0699 LDB: ============= START OF LOAD BALANCING ============== 1969.25 LDB: ============== END OF LOAD BALANCING =============== 1969.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1969.25 LDB: ============= START OF LOAD BALANCING ============== 1969.51 LDB: Largest compute 5787 load 0.022339 is 18.6% of average load 0.120178 LDB: Average compute 0.001365 is 1.1% of average load 0.120178 LDB: TIME 1969.52 LOAD: AVG 0.120178 MAX 0.172609 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.281 MB LDB: TIME 1969.52 LOAD: AVG 0.120178 MAX 0.172609 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: TIME 1969.52 LOAD: AVG 0.120178 MAX 0.172609 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1969.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1969.53 PRESSURE: 749000 -202.641 124.137 -31.8837 124.136 321.813 99.1238 -31.8837 99.1232 -311.398 GPRESSURE: 749000 -136.765 144.831 -24.8069 103.876 283.986 163.837 9.40892 13.7649 -225.34 PRESSAVG: 749000 29.0717 8.81546 33.148 8.81545 16.6874 -16.8806 33.148 -16.8806 -36.6797 GPRESSAVG: 749000 29.2828 8.81874 32.541 8.96816 16.6008 -16.4654 33.6212 -16.6291 -36.6857 TIMING: 749000 CPU: 1967.72, 0.00260755/step Wall: 1967.72, 0.00260755/step, 6.70069 hours remaining, 209.796875 MB of memory in use. ENERGY: 749000 639.4988 1892.3448 1848.4889 110.0081 -212422.4516 17901.1909 0.0000 0.0000 34271.3846 -155759.5355 296.6900 -190030.9201 -155664.2985 298.9846 -64.0752 -26.0395 561216.4280 3.0264 3.0660 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 750000 WRITING COORDINATES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 750000 -89.3258 -94.8344 86.1556 -94.8345 65.7403 57.6927 86.1572 57.6929 222.984 GPRESSURE: 750000 0.45809 -167.082 -12.5933 -81.312 93.0077 34.0263 53.603 53.4761 200.653 PRESSAVG: 750000 -12.0789 18.1881 13.0087 18.1881 49.8551 16.9749 13.0088 16.9749 -23.3034 GPRESSAVG: 750000 -12.3509 18.3558 14.319 17.8063 49.7916 17.0168 12.3192 16.9552 -23.0192 TIMING: 750000 CPU: 1970.48, 0.00276104/step Wall: 1970.48, 0.00276104/step, 7.09434 hours remaining, 210.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750000 615.9692 1873.8719 1855.3989 108.2910 -213014.5149 18166.0564 0.0000 0.0000 34606.5345 -155788.3930 299.5914 -190394.9276 -155687.8585 298.4259 66.4661 98.0398 560943.3341 4.8243 4.8072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750000 PRESSURE: 751000 -46.7852 -37.0537 -137.95 -37.0524 16.4679 -12.2418 -137.95 -12.2418 -151.001 GPRESSURE: 751000 -46.4324 -51.5742 -98.1137 30.28 61.3236 25.3058 -67.2355 -77.688 -100.371 PRESSAVG: 751000 -42.2088 -14.5876 -3.68538 -14.5876 20.9395 -2.22613 -3.68541 -2.22609 20.9832 GPRESSAVG: 751000 -42.3049 -14.357 -4.38464 -14.7915 20.8564 -2.57412 -3.48231 -2.03944 21.0018 TIMING: 751000 CPU: 1973.1, 0.00261446/step Wall: 1973.1, 0.00261446/step, 6.71698 hours remaining, 210.000000 MB of memory in use. ENERGY: 751000 635.3484 1872.9306 1834.9536 105.4723 -212709.6935 17941.1329 0.0000 0.0000 34518.0559 -155801.7998 298.8255 -190319.8557 -155699.6490 298.8929 -60.4395 -28.4934 561327.8577 -0.0954 -0.1489 PRESSURE: 752000 -216.869 -81.1244 -18.854 -81.1239 -127.248 19.2748 -18.8535 19.2745 11.0976 GPRESSURE: 752000 -171.341 -63.9425 -83.017 -133.596 -91.8151 -77.9056 27.9134 41.7594 16.3587 PRESSAVG: 752000 11.3484 1.30878 -38.3668 1.3088 -10.8553 -38.686 -38.3667 -38.686 -5.7805 GPRESSAVG: 752000 11.6019 0.983068 -38.5572 1.79558 -10.874 -38.5866 -38.6835 -38.8347 -5.83357 TIMING: 752000 CPU: 1975.69, 0.00259529/step Wall: 1975.69, 0.00259529/step, 6.66702 hours remaining, 210.000000 MB of memory in use. ENERGY: 752000 606.4821 1925.7917 1839.2479 100.4524 -212789.1443 17944.0843 0.0000 0.0000 34811.5976 -155561.4883 301.3667 -190373.0859 -155466.1745 299.6655 -111.0065 -82.2658 561730.8932 -1.7625 -1.7019 LDB: ============= START OF LOAD BALANCING ============== 1979.83 LDB: ============== END OF LOAD BALANCING =============== 1979.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1979.83 LDB: ============= START OF LOAD BALANCING ============== 1980.09 LDB: Largest compute 5787 load 0.021387 is 17.8% of average load 0.120246 LDB: Average compute 0.001367 is 1.1% of average load 0.120246 LDB: TIME 1980.1 LOAD: AVG 0.120246 MAX 0.169724 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.484 MB LDB: TIME 1980.1 LOAD: AVG 0.120246 MAX 0.169724 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.484 MB LDB: TIME 1980.1 LOAD: AVG 0.120246 MAX 0.169724 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1980.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1980.1 PRESSURE: 753000 -97.9222 92.4137 49.9494 92.4136 -41.9713 17.0447 49.9492 17.0448 -200.077 GPRESSURE: 753000 -36.3365 91.5221 115.063 90.6563 -23.4037 26.479 84.1182 27.2821 -185.577 PRESSAVG: 753000 -40.0309 40.5939 -29.1147 40.5939 -22.5914 5.27828 -29.1148 5.2783 53.3026 GPRESSAVG: 753000 -39.8709 40.6038 -28.6767 40.49 -22.5847 5.09848 -28.9431 5.66335 53.1704 TIMING: 753000 CPU: 1978.3, 0.0026084/step Wall: 1978.3, 0.0026084/step, 6.69995 hours remaining, 207.296875 MB of memory in use. ENERGY: 753000 664.6177 1879.5807 1871.0361 122.7674 -212592.1581 17902.4057 0.0000 0.0000 34641.6481 -155510.1024 299.8954 -190151.7505 -155410.5203 299.9078 -113.3236 -81.7725 561911.7051 -3.1065 -3.0951 PRESSURE: 754000 -213.412 48.7174 -100.819 48.7177 -183.456 73.7278 -100.819 73.7283 -140.791 GPRESSURE: 754000 -175.624 32.2555 -76.1949 -45.5661 -184.915 29.6691 -58.9091 14.898 -78.073 PRESSAVG: 754000 -31.7912 29.9062 12.119 29.9062 27.3636 8.7749 12.119 8.77491 -1.58883 GPRESSAVG: 754000 -31.8215 29.9155 11.7872 29.6512 27.4231 9.16247 11.9421 8.58333 -1.35812 TIMING: 754000 CPU: 1980.9, 0.00259742/step Wall: 1980.9, 0.00259742/step, 6.67103 hours remaining, 207.296875 MB of memory in use. ENERGY: 754000 706.3677 1852.4931 1857.4744 120.8536 -212514.0108 17847.2215 0.0000 0.0000 34530.5741 -155599.0264 298.9338 -190129.6005 -155503.1368 299.7151 -179.2195 -146.2040 562647.3484 -2.0055 -1.9188 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 755000 WRITING COORDINATES TO RESTART FILE AT STEP 755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 755000 -17.2012 59.6326 -127.131 59.6329 -100.345 -174.755 -127.13 -174.755 -64.0034 GPRESSURE: 755000 -4.33192 33.0057 -124.585 13.2019 -49.3544 -78.7557 -151.497 -295.171 -23.2009 PRESSAVG: 755000 -40.7316 31.5413 13.0973 31.5413 41.2904 -10.8781 13.0973 -10.8782 -3.84466 GPRESSAVG: 755000 -40.7352 31.0958 13.2219 31.5478 41.3613 -11.155 13.2808 -10.9446 -4.07187 TIMING: 755000 CPU: 1983.51, 0.00261017/step Wall: 1983.51, 0.00261017/step, 6.70307 hours remaining, 207.296875 MB of memory in use. ENERGY: 755000 614.5006 1806.6172 1874.0752 103.9115 -212877.7923 18122.4207 0.0000 0.0000 34786.1431 -155570.1241 301.1463 -190356.2672 -155471.8083 299.1290 -60.5167 -25.6291 563122.2080 -1.0953 -1.1486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 755000 PRESSURE: 756000 -277.807 -119.32 -182.169 -119.32 -63.6104 192.282 -182.17 192.281 -144.989 GPRESSURE: 756000 -267.393 -42.6767 -156.867 -100.56 -23.125 141.231 -113.599 202.615 -97.9946 PRESSAVG: 756000 -2.08636 2.20157 -3.47228 2.20158 -35.6092 -32.3645 -3.47229 -32.3645 36.3925 GPRESSAVG: 756000 -1.89717 2.41681 -3.11617 2.03533 -35.6127 -32.5041 -3.6391 -32.3686 36.3553 TIMING: 756000 CPU: 1986.11, 0.0025978/step Wall: 1986.11, 0.0025978/step, 6.67058 hours remaining, 207.296875 MB of memory in use. ENERGY: 756000 599.7348 1840.1165 1843.5142 109.9464 -212391.0227 17888.1451 0.0000 0.0000 34731.1862 -155378.3794 300.6705 -190109.5656 -155293.8009 300.0054 -162.1357 -129.5042 564225.5003 -0.4344 -0.3849 LDB: ============= START OF LOAD BALANCING ============== 1990.25 LDB: ============== END OF LOAD BALANCING =============== 1990.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1990.25 LDB: ============= START OF LOAD BALANCING ============== 1990.51 LDB: Largest compute 5787 load 0.021220 is 17.7% of average load 0.120065 LDB: Average compute 0.001365 is 1.1% of average load 0.120065 LDB: TIME 1990.51 LOAD: AVG 0.120065 MAX 0.169946 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.23 MB LDB: TIME 1990.51 LOAD: AVG 0.120065 MAX 0.169946 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.23 MB LDB: TIME 1990.51 LOAD: AVG 0.120065 MAX 0.169946 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1990.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1990.52 PRESSURE: 757000 264.784 61.8852 105.982 61.8841 4.8578 -2.01072 105.982 -2.00973 24.2618 GPRESSURE: 757000 313.868 -20.0309 258.775 143.151 7.32758 3.05829 59.988 -30.6933 70.5534 PRESSAVG: 757000 -7.26113 -8.55514 3.36502 -8.55513 19.5816 -13.7991 3.365 -13.7991 -29.8793 GPRESSAVG: 757000 -7.65931 -8.71757 3.17229 -8.67922 19.7784 -14.0476 3.26556 -13.8331 -29.8548 TIMING: 757000 CPU: 1988.71, 0.00260784/step Wall: 1988.71, 0.00260784/step, 6.69563 hours remaining, 208.195312 MB of memory in use. ENERGY: 757000 623.9393 1882.2314 1861.0616 93.2068 -212727.3145 18167.9588 0.0000 0.0000 34617.1699 -155481.7468 299.6835 -190098.9167 -155394.5647 299.1632 97.9677 130.5828 560984.0759 -5.8529 -5.9119 PRESSURE: 758000 58.2976 60.93 -127.372 60.9308 -237.477 -88.0212 -127.374 -88.0215 -221.047 GPRESSURE: 758000 73.0935 4.30437 -159.657 94.4603 -229.833 -174.386 -171.717 -6.02163 -137.026 PRESSAVG: 758000 6.68558 5.61875 13.5817 5.6188 -6.09575 23.063 13.5816 23.063 11.5421 GPRESSAVG: 758000 6.8827 5.74185 13.614 5.53702 -6.42439 23.3863 13.9437 23.0088 11.5938 TIMING: 758000 CPU: 1991.3, 0.00258917/step Wall: 1991.3, 0.00258917/step, 6.64699 hours remaining, 208.195312 MB of memory in use. ENERGY: 758000 626.6600 1891.2827 1854.6936 95.2513 -212806.7934 17884.6426 0.0000 0.0000 34784.0803 -155670.1828 301.1285 -190454.2632 -155574.9169 299.3600 -133.4086 -97.9219 562665.8064 4.0440 4.0174 PRESSURE: 759000 -33.2635 -85.3744 78.532 -85.3754 -160.058 35.8803 78.5319 35.8794 -90.1665 GPRESSURE: 759000 -53.2474 -110.763 83.7093 -53.3467 -109.593 42.7378 32.24 33.8314 -30.8958 PRESSAVG: 759000 6.3141 -6.67806 -1.52407 -6.67805 -18.967 12.6357 -1.52406 12.6357 8.07305 GPRESSAVG: 759000 6.27452 -7.02463 -1.57533 -6.37049 -19.1002 12.3841 -1.62115 13.1761 8.05238 TIMING: 759000 CPU: 1993.91, 0.00260373/step Wall: 1993.91, 0.00260373/step, 6.68364 hours remaining, 208.195312 MB of memory in use. ENERGY: 759000 609.4172 1845.5542 1863.8478 115.7382 -212602.0238 17865.3847 0.0000 0.0000 34398.4415 -155903.6403 297.7900 -190302.0818 -155814.0145 299.1544 -94.4961 -64.5788 563111.0006 -1.5266 -1.5911 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 760000 WRITING COORDINATES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 760000 95.7599 27.5704 20.62 27.5706 -208.042 -31.732 20.6186 -31.7309 -146.021 GPRESSURE: 760000 100.181 135.063 -18.9571 4.58527 -170.958 -12.9718 19.759 -14.3768 -83.7675 PRESSAVG: 760000 14.0462 21.6995 2.39823 21.6995 -38.0467 -8.81483 2.39821 -8.81487 25.7186 GPRESSAVG: 760000 14.0215 21.6332 2.31215 21.4131 -37.8787 -8.97883 2.52221 -8.83279 25.6606 TIMING: 760000 CPU: 1996.55, 0.0026469/step Wall: 1996.55, 0.0026469/step, 6.79372 hours remaining, 208.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760000 622.1336 1894.5784 1874.1826 96.0235 -213048.8286 18178.0633 0.0000 0.0000 34701.4991 -155682.3481 300.4135 -190383.8473 -155586.1481 298.3557 -86.1010 -51.5149 561056.8912 0.5727 0.6011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 760000 WRITING VELOCITIES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2000.7 LDB: ============== END OF LOAD BALANCING =============== 2000.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2000.7 LDB: ============= START OF LOAD BALANCING ============== 2000.96 LDB: Largest compute 5787 load 0.021243 is 17.7% of average load 0.120123 LDB: Average compute 0.001364 is 1.1% of average load 0.120123 LDB: TIME 2000.97 LOAD: AVG 0.120123 MAX 0.172002 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 2000.97 LOAD: AVG 0.120123 MAX 0.172002 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: TIME 2000.97 LOAD: AVG 0.120123 MAX 0.172002 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: ============== END OF LOAD BALANCING =============== 2000.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2000.97 PRESSURE: 761000 137.403 -17.4616 -52.6747 -17.4616 189.556 29.6645 -52.6742 29.6641 110.165 GPRESSURE: 761000 172.174 -31.3656 -46.5738 -37.8547 240.465 109.856 -10.7664 -17.8149 113.287 PRESSAVG: 761000 44.4856 32.5403 16.9632 32.5403 -24.6625 -18.4476 16.9632 -18.4476 -21.6697 GPRESSAVG: 761000 44.3939 32.4686 17.3065 32.6325 -24.8503 -18.4867 16.9793 -18.5697 -21.1912 TIMING: 761000 CPU: 1999.17, 0.0026127/step Wall: 1999.17, 0.0026127/step, 6.70521 hours remaining, 206.968750 MB of memory in use. ENERGY: 761000 614.2627 1894.3855 1857.5625 111.5294 -213007.9911 18276.8766 0.0000 0.0000 34550.1791 -155703.1952 299.1036 -190253.3743 -155600.0007 299.5116 145.7082 175.3087 560803.3127 -0.6155 -0.5492 PRESSURE: 762000 -26.866 -26.2354 18.1934 -26.2352 93.5331 107.361 18.1938 107.361 1.49449 GPRESSURE: 762000 10.7801 -50.3938 98.2449 22.615 103.753 72.6602 -36.8857 72.8942 51.0266 PRESSAVG: 762000 8.48808 -29.9394 12.7701 -29.9394 -0.463904 -10.8259 12.7701 -10.8259 11.6964 GPRESSAVG: 762000 8.61983 -30.5293 12.4716 -29.3252 -0.3201 -10.5643 12.6295 -10.6339 11.2638 TIMING: 762000 CPU: 2001.76, 0.00259755/step Wall: 2001.76, 0.00259755/step, 6.66561 hours remaining, 207.171875 MB of memory in use. ENERGY: 762000 628.6241 1867.9761 1855.6945 101.5757 -213046.4534 18180.7403 0.0000 0.0000 34615.6435 -155796.1991 299.6703 -190411.8427 -155702.6832 299.7329 22.7205 55.1865 559718.2756 6.5735 6.5212 PRESSURE: 763000 65.875 37.5911 73.3005 37.5926 104.79 -38.8311 73.3014 -38.8312 -167.282 GPRESSURE: 763000 78.936 20.8337 24.7903 32.8861 144.029 -47.8387 20.4335 -83.8598 -122.134 PRESSAVG: 763000 -20.2236 -2.24809 4.62246 -2.24808 -19.915 -16.1453 4.62249 -16.1453 42.8379 GPRESSAVG: 763000 -20.1959 -1.91089 5.32413 -2.45571 -20.2067 -16.3506 4.57289 -16.0274 43.2403 TIMING: 763000 CPU: 2004.36, 0.00259896/step Wall: 2004.36, 0.00259896/step, 6.66849 hours remaining, 207.171875 MB of memory in use. ENERGY: 763000 586.4634 1911.4415 1860.5027 106.6635 -212888.5438 18265.9382 0.0000 0.0000 34434.3603 -155723.1741 298.1009 -190157.5344 -155629.9254 299.0097 1.1275 33.6106 561950.4259 0.8998 0.9459 PRESSURE: 764000 -8.78771 44.9768 149.318 44.9773 -227.399 57.8311 149.318 57.8315 -7.17819 GPRESSURE: 764000 -11.1161 76.1931 125.777 54.384 -126.112 19.6365 171.55 13.3832 -9.55407 PRESSAVG: 764000 5.19655 -36.2465 -7.27052 -36.2465 -40.3284 -2.81953 -7.27055 -2.81955 -0.414796 GPRESSAVG: 764000 5.2931 -36.3987 -7.34097 -36.4324 -40.2425 -2.64818 -7.32415 -3.06343 -0.614968 TIMING: 764000 CPU: 2006.95, 0.00259245/step Wall: 2006.95, 0.00259245/step, 6.65107 hours remaining, 207.171875 MB of memory in use. ENERGY: 764000 655.2765 1882.9790 1862.2280 100.7825 -212634.0416 17922.6222 0.0000 0.0000 34301.1131 -155909.0404 296.9474 -190210.1534 -155812.5615 299.0072 -81.1218 -48.9273 561709.7565 -11.8489 -11.8548 LDB: ============= START OF LOAD BALANCING ============== 2011.1 LDB: ============== END OF LOAD BALANCING =============== 2011.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2011.1 LDB: ============= START OF LOAD BALANCING ============== 2011.36 LDB: Largest compute 5787 load 0.020997 is 17.5% of average load 0.120093 LDB: Average compute 0.001362 is 1.1% of average load 0.120093 LDB: TIME 2011.36 LOAD: AVG 0.120093 MAX 0.170614 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.254 MB LDB: TIME 2011.36 LOAD: AVG 0.120093 MAX 0.170614 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.254 MB LDB: TIME 2011.36 LOAD: AVG 0.120093 MAX 0.170614 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.254 MB LDB: ============== END OF LOAD BALANCING =============== 2011.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2011.37 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 765000 WRITING COORDINATES TO RESTART FILE AT STEP 765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 765000 -42.726 -193.854 56.5797 -193.854 -124.74 -153.554 56.5803 -153.554 142.886 GPRESSURE: 765000 -14.9529 -172.362 93.8143 -175.532 -109.162 -166.971 15.5117 -30.5279 200.921 PRESSAVG: 765000 26.1358 19.3918 12.0365 19.3918 -17.3287 -8.9528 12.0365 -8.95282 -2.55272 GPRESSAVG: 765000 25.8654 19.2538 11.691 19.322 -17.2801 -8.78777 12.0097 -8.76612 -2.34814 TIMING: 765000 CPU: 2009.59, 0.00263976/step Wall: 2009.59, 0.00263976/step, 6.77171 hours remaining, 207.683594 MB of memory in use. ENERGY: 765000 631.2706 1865.1669 1859.8635 118.1302 -212941.6174 18205.3326 0.0000 0.0000 34654.3635 -155607.4902 300.0055 -190261.8537 -155515.9510 299.2741 -8.1933 25.6020 562557.2490 2.0848 2.0791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 765000 PRESSURE: 766000 -111.953 42.4921 -45.9421 42.4927 -169.644 -2.242 -45.941 -2.24225 -177.105 GPRESSURE: 766000 -110.542 59.197 -68.6286 16.3945 -141.386 -29.5168 -90.0824 38.8424 -111.289 PRESSAVG: 766000 -33.6778 5.39408 26.0391 5.39407 5.6974 17.0504 26.0391 17.0505 25.9224 GPRESSAVG: 766000 -33.5095 5.52257 26.2143 5.22713 5.32303 17.036 25.9181 16.5892 26.0657 TIMING: 766000 CPU: 2012.2, 0.0026022/step Wall: 2012.2, 0.0026022/step, 6.67464 hours remaining, 207.683594 MB of memory in use. ENERGY: 766000 647.9495 1881.0387 1890.6260 106.7388 -212664.5774 17931.6851 0.0000 0.0000 34364.2744 -155842.2648 297.4942 -190206.5393 -155751.2025 298.7780 -152.9008 -121.0725 561647.7766 -0.6860 -0.7069 PRESSURE: 767000 121.954 -240.07 -37.9758 -240.07 -108.768 102.724 -37.9758 102.725 -256.555 GPRESSURE: 767000 163.903 -213.746 -69.2833 -200.505 -124.561 157.714 3.97791 26.8025 -181.313 PRESSAVG: 767000 6.48591 -13.7321 13.7907 -13.7321 0.270759 -31.4076 13.7907 -31.4076 1.79804 GPRESSAVG: 767000 6.49079 -13.3832 13.3211 -13.8435 0.30508 -31.0386 14.0021 -31.245 1.59347 TIMING: 767000 CPU: 2014.79, 0.00259458/step Wall: 2014.79, 0.00259458/step, 6.65437 hours remaining, 207.683594 MB of memory in use. ENERGY: 767000 669.8313 1913.7299 1861.5757 121.1963 -212853.0812 18111.3098 0.0000 0.0000 34531.6604 -155643.7778 298.9432 -190175.4382 -155554.2981 299.2614 -81.1229 -47.3238 562243.9941 2.8516 2.7964 PRESSURE: 768000 51.0911 -3.82241 33.6159 -3.82265 -52.3008 -38.9304 33.6154 -38.9286 -51.3819 GPRESSURE: 768000 146.74 48.5465 14.7341 43.4983 -58.1959 -133.883 23.3717 -13.5207 -48.1924 PRESSAVG: 768000 9.47277 4.40674 7.95215 4.40671 -13.3134 43.0323 7.95212 43.0323 -4.3897 GPRESSAVG: 768000 9.60531 4.35883 8.07229 4.38371 -13.6072 42.7534 7.96991 42.9014 -4.28655 TIMING: 768000 CPU: 2017.39, 0.00259451/step Wall: 2017.39, 0.00259451/step, 6.65348 hours remaining, 207.683594 MB of memory in use. ENERGY: 768000 622.4121 1969.9673 1852.2169 104.9862 -213107.2446 18065.9028 0.0000 0.0000 34551.2072 -155940.5522 299.1125 -190491.7594 -155848.4938 299.0504 -17.5305 13.4507 562264.7537 -2.7434 -2.7628 LDB: ============= START OF LOAD BALANCING ============== 2021.53 LDB: ============== END OF LOAD BALANCING =============== 2021.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2021.53 LDB: ============= START OF LOAD BALANCING ============== 2021.79 LDB: Largest compute 5787 load 0.021544 is 17.9% of average load 0.120199 LDB: Average compute 0.001362 is 1.1% of average load 0.120199 LDB: TIME 2021.8 LOAD: AVG 0.120199 MAX 0.172804 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 2021.8 LOAD: AVG 0.120199 MAX 0.172804 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 2021.8 LOAD: AVG 0.120199 MAX 0.172804 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: ============== END OF LOAD BALANCING =============== 2021.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2021.8 PRESSURE: 769000 66.5864 16.0901 37.4418 16.0902 -551.104 15.2294 37.4416 15.2303 179.288 GPRESSURE: 769000 69.4215 -27.3919 17.5216 45.0617 -473.072 94.0728 85.7565 22.365 201.972 PRESSAVG: 769000 19.3894 1.04321 27.832 1.04316 1.06326 -8.71667 27.8321 -8.71671 -27.9523 GPRESSAVG: 769000 19.2568 0.565762 28.4122 1.60344 0.953195 -8.45173 28.1414 -8.95243 -28.0579 TIMING: 769000 CPU: 2020, 0.00261713/step Wall: 2020, 0.00261713/step, 6.71076 hours remaining, 208.242188 MB of memory in use. ENERGY: 769000 703.7081 1936.7534 1892.8889 104.4645 -213379.9632 18231.0630 0.0000 0.0000 34718.4151 -155792.6702 300.5600 -190511.0853 -155697.9646 299.1734 -101.7430 -67.2260 560868.0808 -2.4999 -2.6160 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 770000 WRITING COORDINATES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 770000 311.288 -60.6696 -5.07166 -60.6699 -206.15 169.872 -5.07208 169.871 -81.2632 GPRESSURE: 770000 307.266 35.2722 70.9502 -38.7289 -154.509 151.962 -27.4229 91.5309 -32.3737 PRESSAVG: 770000 -8.38675 20.8217 0.564345 20.8217 -53.7149 -16.161 0.564382 -16.161 47.585 GPRESSAVG: 770000 -8.41143 21.1299 0.578721 20.3863 -53.6564 -15.9514 0.332534 -15.973 47.6245 TIMING: 770000 CPU: 2022.63, 0.00262857/step Wall: 2022.63, 0.00262857/step, 6.73937 hours remaining, 208.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770000 681.5586 1919.2122 1874.8138 109.7746 -213014.7389 18127.0683 0.0000 0.0000 34384.0290 -155918.2823 297.6652 -190302.3113 -155829.1948 298.9606 7.9583 40.1276 561699.0069 -4.8389 -4.8144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 770000 PRESSURE: 771000 -99.2588 -29.7525 29.3674 -29.7537 -102.573 149.806 29.3679 149.807 -130.183 GPRESSURE: 771000 -14.9708 -0.141325 28.0334 -54.9505 -69.024 94.8718 -35.1959 136.353 -146.065 PRESSAVG: 771000 27.2661 19.1002 -29.2671 19.1002 7.70062 -1.34729 -29.2671 -1.34727 -7.17682 GPRESSAVG: 771000 27.0949 19.0484 -29.2956 19.4742 7.64603 -1.38583 -29.1569 -1.23848 -7.19821 TIMING: 771000 CPU: 2025.24, 0.00260898/step Wall: 2025.24, 0.00260898/step, 6.68841 hours remaining, 208.570312 MB of memory in use. ENERGY: 771000 644.7063 1886.9187 1894.5538 101.5161 -212622.0180 18057.5072 0.0000 0.0000 34453.2783 -155583.5376 298.2647 -190036.8158 -155494.0937 298.7894 -110.6716 -76.6866 562420.9042 9.2633 9.1809 PRESSURE: 772000 61.1847 -28.5865 78.1031 -28.5869 -165.24 113.769 78.1053 113.769 -79.9832 GPRESSURE: 772000 97.3414 -53.6956 74.9542 -80.5947 -140.574 -36.7058 136.381 131.455 -43.0842 PRESSAVG: 772000 24.8547 10.6625 -26.0543 10.6625 -21.9419 10.4239 -26.0544 10.4239 -7.1591 GPRESSAVG: 772000 25.0734 10.5717 -25.8367 10.5682 -22.1525 10.2813 -26.9139 10.1252 -7.05325 TIMING: 772000 CPU: 2027.83, 0.00259309/step Wall: 2027.83, 0.00259309/step, 6.64696 hours remaining, 208.570312 MB of memory in use. ENERGY: 772000 640.7243 1907.1596 1864.9926 99.4293 -212812.2794 18158.8523 0.0000 0.0000 34685.2833 -155455.8379 300.2732 -190141.1212 -155366.2081 299.5083 -61.3463 -28.7722 564045.3028 -1.4154 -1.3775 LDB: ============= START OF LOAD BALANCING ============== 2031.97 LDB: ============== END OF LOAD BALANCING =============== 2031.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2031.98 LDB: ============= START OF LOAD BALANCING ============== 2032.23 LDB: Largest compute 5787 load 0.017470 is 14.5% of average load 0.120242 LDB: Average compute 0.001353 is 1.1% of average load 0.120242 LDB: TIME 2032.24 LOAD: AVG 0.120242 MAX 0.173757 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.555 MB LDB: TIME 2032.24 LOAD: AVG 0.120242 MAX 0.173757 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: TIME 2032.24 LOAD: AVG 0.120242 MAX 0.173757 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2032.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2032.25 PRESSURE: 773000 66.51 90.5111 44.8524 90.5112 122.458 -208.506 44.8523 -208.506 -134.718 GPRESSURE: 773000 90.026 249.326 31.1771 -8.81543 151.686 -111.595 81.7866 -298.772 -71.9348 PRESSAVG: 773000 8.02363 4.73723 -10.1265 4.73723 -23.1816 -1.54506 -10.1265 -1.54504 19.1903 GPRESSAVG: 773000 8.03887 4.64985 -10.3845 4.84223 -22.9602 -1.66464 -9.6672 -1.31411 19.1749 TIMING: 773000 CPU: 2030.43, 0.00259914/step Wall: 2030.43, 0.00259914/step, 6.66174 hours remaining, 207.792969 MB of memory in use. ENERGY: 773000 626.4401 1878.8101 1888.5233 106.1769 -212681.8637 18056.6637 0.0000 0.0000 34746.5736 -155378.6759 300.8038 -190125.2496 -155279.4718 300.5234 18.0833 56.5923 561764.6033 1.3441 1.4179 PRESSURE: 774000 162.442 -134.171 14.8634 -134.171 -83.3044 17.7232 14.8637 17.7229 108.212 GPRESSURE: 774000 187.825 -33.0783 95.8049 -141.198 -66.0183 28.9023 23.1992 -2.49738 159.934 PRESSAVG: 774000 14.8113 22.1991 0.312453 22.1991 -43.5836 -18.3458 0.312416 -18.3458 16.0435 GPRESSAVG: 774000 15.044 22.4956 -0.253697 22.2509 -43.7626 -18.2921 0.52794 -18.3047 16.0071 TIMING: 774000 CPU: 2033.02, 0.00258812/step Wall: 2033.02, 0.00258812/step, 6.63277 hours remaining, 207.792969 MB of memory in use. ENERGY: 774000 621.1384 1902.6448 1840.9177 101.4140 -212821.0312 18190.5523 0.0000 0.0000 34890.1961 -155274.1679 302.0471 -190164.3640 -155191.3012 300.3960 62.4501 93.9136 561635.5529 -4.2429 -4.2372 PRESSURE: 775000 -123.076 48.831 54.3838 48.831 -88.2123 0.811998 54.3833 0.813351 -13.4362 GPRESSURE: 775000 -127.16 11.768 52.4738 139.324 -3.28143 159.482 35.5495 -110.389 -1.03298 PRESSAVG: 775000 10.2427 6.52076 41.0964 6.52075 20.0814 -23.3901 41.0964 -23.39 -23.4507 GPRESSAVG: 775000 10.1426 6.49354 41.2628 6.02573 20.0777 -23.4729 40.6625 -23.6606 -23.1654 TIMING: 775000 CPU: 2035.61, 0.00259171/step Wall: 2035.61, 0.00259171/step, 6.64125 hours remaining, 207.792969 MB of memory in use. ENERGY: 775000 618.3928 1924.9269 1854.7193 98.6589 -212779.1065 17826.9075 0.0000 0.0000 34604.6097 -155850.8913 299.5748 -190455.5011 -155756.3822 299.7373 -74.9083 -43.8250 560425.5614 2.2912 2.3516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 775000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 775000 WRITING COORDINATES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 776000 -13.6447 -61.8591 191.723 -61.8586 -28.0495 -31.1191 191.724 -31.1189 -100.811 GPRESSURE: 776000 55.3237 -49.9825 149.081 -60.9162 -13.7003 -33.5491 203.256 -66.2757 -92.7526 PRESSAVG: 776000 -26.7692 -16.2176 -5.62349 -16.2176 1.76453 3.59724 -5.62349 3.59729 22.0125 GPRESSAVG: 776000 -26.6779 -16.4215 -5.42327 -15.7517 1.54876 3.75154 -5.79174 3.81721 22.1083 TIMING: 776000 CPU: 2038.27, 0.00265269/step Wall: 2038.27, 0.00265269/step, 6.79677 hours remaining, 207.917969 MB of memory in use. ENERGY: 776000 642.9240 1862.9352 1888.4572 107.1481 -212873.6751 18103.7188 0.0000 0.0000 34269.0076 -155999.4841 296.6694 -190268.4917 -155896.2997 298.5498 -47.5016 -17.0431 562534.3901 -0.9974 -1.0069 LDB: ============= START OF LOAD BALANCING ============== 2042.41 LDB: ============== END OF LOAD BALANCING =============== 2042.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2042.41 LDB: ============= START OF LOAD BALANCING ============== 2042.67 LDB: Largest compute 5787 load 0.019213 is 16.0% of average load 0.120250 LDB: Average compute 0.001356 is 1.1% of average load 0.120250 LDB: TIME 2042.67 LOAD: AVG 0.12025 MAX 0.170604 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.887 MB LDB: TIME 2042.67 LOAD: AVG 0.12025 MAX 0.170604 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.887 MB LDB: TIME 2042.67 LOAD: AVG 0.12025 MAX 0.170604 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.887 MB LDB: ============== END OF LOAD BALANCING =============== 2042.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2042.68 PRESSURE: 777000 -149.602 95.7124 -23.0302 95.7122 201.503 18.4617 -23.0306 18.4626 41.0758 GPRESSURE: 777000 -72.9732 36.8319 -47.8631 59.9014 154.794 32.6895 -64.1069 34.5582 101.21 PRESSAVG: 777000 12.2804 -22.9087 7.62553 -22.9087 4.45798 19.7233 7.6255 19.7232 -1.19081 GPRESSAVG: 777000 12.1846 -22.7509 7.45167 -22.9455 4.65596 19.7857 7.94052 19.8656 -1.35092 TIMING: 777000 CPU: 2040.87, 0.00260832/step Wall: 2040.87, 0.00260832/step, 6.68236 hours remaining, 208.113281 MB of memory in use. ENERGY: 777000 629.4500 1874.2491 1886.8500 106.3743 -212796.0893 18097.8764 0.0000 0.0000 34421.5015 -155779.7881 297.9896 -190201.2896 -155695.2492 298.8023 30.9923 61.0105 563622.3453 5.1825 5.1632 PRESSURE: 778000 293.771 121.671 -48.9285 121.671 -33.2456 7.2604 -48.9293 7.25984 -39.8979 GPRESSURE: 778000 332.919 125.478 -52.8616 104.856 18.6144 -30.6547 -104.363 43.0397 -32.9772 PRESSAVG: 778000 44.3119 9.93185 -34.5559 9.93184 -50.6011 12.8929 -34.5559 12.8928 15.5986 GPRESSAVG: 778000 44.2225 9.72768 -34.7078 10.1283 -50.5037 12.3214 -34.706 13.23 15.4595 TIMING: 778000 CPU: 2043.47, 0.00260039/step Wall: 2043.47, 0.00260039/step, 6.66134 hours remaining, 208.113281 MB of memory in use. ENERGY: 778000 629.9339 1925.1713 1841.4872 111.4439 -212750.9416 18227.4130 0.0000 0.0000 34374.8107 -155640.6818 297.5854 -190015.4924 -155544.9450 299.3807 73.5423 106.1853 561104.3104 3.1031 3.0594 PRESSURE: 779000 -236.948 -115.984 136.392 -115.984 -66.6606 -128.677 136.391 -128.677 80.6651 GPRESSURE: 779000 -204.303 -102.63 10.7431 -84.8543 -33.8282 -101.861 191.291 -129.764 112.447 PRESSAVG: 779000 -11.8176 10.8676 1.22169 10.8676 16.7064 3.80137 1.22168 3.80133 -10.6738 GPRESSAVG: 779000 -12.0843 11.095 1.19565 10.4145 16.7167 4.19072 1.17856 3.38065 -10.4265 TIMING: 779000 CPU: 2046.07, 0.00259426/step Wall: 2046.07, 0.00259426/step, 6.64491 hours remaining, 208.113281 MB of memory in use. ENERGY: 779000 657.2221 1835.0978 1854.4079 101.2465 -213242.2811 18319.4209 0.0000 0.0000 34602.2885 -155872.5975 299.5547 -190474.8860 -155783.0850 298.7585 -74.3144 -41.8950 562303.6669 -1.9283 -1.9314 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 780000 WRITING COORDINATES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 780000 -1.33139 -51.2271 23.0386 -51.2279 -34.8679 28.6525 23.0383 28.6524 -151.659 GPRESSURE: 780000 -2.03848 -42.9012 42.6413 45.0321 3.85298 -12.0628 32.118 114.705 -83.2602 PRESSAVG: 780000 -7.57384 -2.57367 -5.78475 -2.57366 0.279405 26.481 -5.78478 26.481 4.18542 GPRESSAVG: 780000 -7.41069 -2.55151 -5.88593 -2.61517 0.221829 26.4443 -5.36071 26.4697 4.22668 TIMING: 780000 CPU: 2048.69, 0.00262201/step Wall: 2048.69, 0.00262201/step, 6.71526 hours remaining, 208.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780000 629.7167 1856.1438 1856.9944 110.6073 -213210.8346 18183.3866 0.0000 0.0000 34628.4731 -155945.5128 299.7814 -190573.9859 -155844.3397 298.6722 -62.6196 -27.1486 562308.9086 -1.0363 -0.9874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 780000 LDB: ============= START OF LOAD BALANCING ============== 2052.83 LDB: ============== END OF LOAD BALANCING =============== 2052.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2052.84 LDB: ============= START OF LOAD BALANCING ============== 2053.1 LDB: Largest compute 5787 load 0.018856 is 15.7% of average load 0.120140 LDB: Average compute 0.001358 is 1.1% of average load 0.120140 LDB: TIME 2053.1 LOAD: AVG 0.12014 MAX 0.171842 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.77 MB LDB: TIME 2053.1 LOAD: AVG 0.12014 MAX 0.171842 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.77 MB LDB: TIME 2053.1 LOAD: AVG 0.12014 MAX 0.171842 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2053.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2053.11 PRESSURE: 781000 -93.991 77.2984 19.2754 77.2987 55.664 183.942 19.2757 183.942 -151.095 GPRESSURE: 781000 -47.2498 100.798 -32.3794 31.9892 74.1946 240.52 40.1024 193.451 -117.344 PRESSAVG: 781000 -7.85534 -15.7462 35.4261 -15.7462 -3.95845 -10.2504 35.426 -10.2504 22.1572 GPRESSAVG: 781000 -7.99741 -15.4382 35.5691 -15.68 -3.79429 -10.3972 35.2502 -10.3696 22.2376 TIMING: 781000 CPU: 2051.3, 0.00260946/step Wall: 2051.3, 0.00260946/step, 6.6824 hours remaining, 207.683594 MB of memory in use. ENERGY: 781000 628.0202 1865.0386 1853.9294 114.0146 -213478.8600 18286.7176 0.0000 0.0000 34819.6937 -155911.4460 301.4368 -190731.1397 -155810.9192 299.0802 -63.1405 -30.1329 562113.4121 3.4478 3.4820 PRESSURE: 782000 156.005 -132.092 3.78298 -132.092 24.9606 59.965 3.78274 59.9655 -190.134 GPRESSURE: 782000 242.943 -107.557 -23.0987 -192.88 59.1968 55.7736 -30.7626 9.76933 -203.893 PRESSAVG: 782000 25.5821 -35.272 -6.22878 -35.272 -34.3373 6.35242 -6.22876 6.35236 7.99988 GPRESSAVG: 782000 25.8346 -35.3523 -5.90103 -35.0751 -34.5139 6.71839 -6.48976 6.26322 7.96502 TIMING: 782000 CPU: 2053.9, 0.00259545/step Wall: 2053.9, 0.00259545/step, 6.64579 hours remaining, 207.886719 MB of memory in use. ENERGY: 782000 638.8468 1870.8280 1873.3900 101.8383 -212697.6893 17996.5290 0.0000 0.0000 34550.4244 -155665.8328 299.1057 -190216.2572 -155571.2575 299.3583 -3.0561 32.7488 560531.4605 -0.2518 -0.2381 PRESSURE: 783000 -35.2575 178.629 70.0911 178.629 -61.3616 -25.0084 70.0903 -25.0094 244.217 GPRESSURE: 783000 8.14715 176.45 102.627 128.721 -12.501 118.468 21.4895 -219.401 254.28 PRESSAVG: 783000 7.29775 -1.52003 4.62791 -1.52005 -16.3297 0.609812 4.62788 0.609778 18.982 GPRESSAVG: 783000 6.91461 -1.98933 4.31824 -1.21093 -16.0321 0.424897 4.83064 0.415216 19.1445 TIMING: 783000 CPU: 2056.49, 0.00259307/step Wall: 2056.49, 0.00259307/step, 6.63898 hours remaining, 207.886719 MB of memory in use. ENERGY: 783000 632.2680 1858.7778 1850.7828 118.3217 -213174.1795 18392.2870 0.0000 0.0000 34542.5426 -155779.1996 299.0374 -190321.7422 -155686.4568 299.1042 49.1993 83.3086 561914.7187 3.3167 3.3423 PRESSURE: 784000 -357.783 35.5036 144.874 35.503 -84.3615 113.019 144.874 113.02 -21.1885 GPRESSURE: 784000 -313.75 -18.5001 183.489 42.5753 -78.2773 75.244 158.111 142.778 31.7465 PRESSAVG: 784000 -16.572 -3.71898 9.60635 -3.71898 17.4341 8.41836 9.60636 8.41834 9.13149 GPRESSAVG: 784000 -16.3841 -3.32191 9.67654 -4.01374 17.1922 8.53378 9.92998 8.42843 9.01026 TIMING: 784000 CPU: 2059.09, 0.00259867/step Wall: 2059.09, 0.00259867/step, 6.6526 hours remaining, 207.886719 MB of memory in use. ENERGY: 784000 638.1833 1886.1619 1860.2589 115.6474 -212624.8997 17936.5802 0.0000 0.0000 34874.4572 -155313.6107 301.9109 -190188.0679 -155217.2737 299.6061 -154.4445 -120.0934 562871.8804 3.3312 3.2728 LDB: ============= START OF LOAD BALANCING ============== 2063.23 LDB: ============== END OF LOAD BALANCING =============== 2063.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2063.23 LDB: ============= START OF LOAD BALANCING ============== 2063.49 LDB: Largest compute 5787 load 0.018041 is 15.0% of average load 0.120257 LDB: Average compute 0.001357 is 1.1% of average load 0.120257 LDB: TIME 2063.49 LOAD: AVG 0.120257 MAX 0.17277 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 2063.5 LOAD: AVG 0.120257 MAX 0.17277 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 2063.5 LOAD: AVG 0.120257 MAX 0.17277 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 2063.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2063.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 785000 WRITING COORDINATES TO RESTART FILE AT STEP 785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 785000 48.8084 26.315 -68.318 26.3159 -16.991 -74.7492 -68.318 -74.7485 222.848 GPRESSURE: 785000 103.165 43.1441 -51.7261 -63.5797 3.51936 -52.844 -79.0491 -11.1793 256.734 PRESSAVG: 785000 21.0062 -7.4566 -11.7301 -7.45663 -9.60312 6.17657 -11.7301 6.17653 -14.3297 GPRESSAVG: 785000 20.5847 -7.78437 -11.7519 -7.0317 -9.55505 6.39396 -11.6671 6.23433 -14.2434 TIMING: 785000 CPU: 2061.72, 0.00262836/step Wall: 2061.72, 0.00262836/step, 6.72786 hours remaining, 207.941406 MB of memory in use. ENERGY: 785000 640.2423 1864.5236 1886.5035 109.2962 -212717.5239 18123.0137 0.0000 0.0000 34771.2261 -155322.7184 301.0172 -190093.9446 -155230.2470 300.7121 84.8885 121.1394 562641.1857 -0.9755 -1.0712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 785000 PRESSURE: 786000 184.485 13.6564 -20.1471 13.6572 228.921 -81.4341 -20.1459 -81.4346 100.527 GPRESSURE: 786000 199.923 72.645 -28.1367 34.2361 241.832 -73.1554 2.38116 -91.4052 170.205 PRESSAVG: 786000 26.5762 32.4108 -7.17499 32.4108 -9.11776 0.99121 -7.17498 0.991251 -20.8625 GPRESSAVG: 786000 26.7936 32.8622 -7.10571 31.754 -9.01318 0.961329 -7.54757 1.34924 -21.0431 TIMING: 786000 CPU: 2064.31, 0.00259524/step Wall: 2064.31, 0.00259524/step, 6.64237 hours remaining, 207.941406 MB of memory in use. ENERGY: 786000 613.5499 1872.9093 1848.2224 111.9976 -212802.5442 18337.2701 0.0000 0.0000 34633.9249 -155384.6699 299.8285 -190018.5948 -155288.8529 300.3039 171.3112 203.9864 561694.0492 -1.1347 -1.0876 PRESSURE: 787000 -354.081 -62.9293 33.2895 -62.9284 -217.63 -76.9366 33.2897 -76.9368 -62.9202 GPRESSURE: 787000 -295.841 9.15208 -5.11254 -55.4727 -252.952 -16.7886 82.7322 -141.038 7.77403 PRESSAVG: 787000 -16.5181 -5.64498 -0.198334 -5.64505 19.4935 3.88335 -0.198338 3.88331 -2.97627 GPRESSAVG: 787000 -16.5086 -5.58276 -0.110584 -5.30308 19.2568 4.06717 -0.477069 3.71217 -3.03377 TIMING: 787000 CPU: 2066.9, 0.00259214/step Wall: 2066.9, 0.00259214/step, 6.63373 hours remaining, 207.941406 MB of memory in use. ENERGY: 787000 616.1233 1820.8348 1863.9044 110.8394 -212376.1970 17807.0751 0.0000 0.0000 34725.4141 -155432.0060 300.6206 -190157.4201 -155330.8686 300.0511 -211.5439 -180.3398 562497.5189 -0.0003 -0.0952 PRESSURE: 788000 -133.181 153.967 267.407 153.968 246.805 -143.885 267.408 -143.885 100.067 GPRESSURE: 788000 -117.802 79.1048 278.809 188.122 287.358 -22.0925 229.142 -108.609 133.443 PRESSAVG: 788000 -24.1741 -4.3584 7.03068 -4.3584 17.1128 13.0587 7.03064 13.0587 15.3879 GPRESSAVG: 788000 -24.1825 -4.7201 6.78617 -4.40591 16.9826 13.1498 7.00605 13.5032 15.3619 TIMING: 788000 CPU: 2069.5, 0.00259258/step Wall: 2069.5, 0.00259258/step, 6.63413 hours remaining, 207.941406 MB of memory in use. ENERGY: 788000 633.4787 1831.9466 1849.7562 122.9872 -213207.5633 18459.6680 0.0000 0.0000 34751.9246 -155557.8020 300.8501 -190309.7266 -155459.8175 299.7735 71.2302 100.9996 563761.3294 2.7756 2.7207 LDB: ============= START OF LOAD BALANCING ============== 2073.64 LDB: ============== END OF LOAD BALANCING =============== 2073.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2073.64 LDB: ============= START OF LOAD BALANCING ============== 2073.9 LDB: Largest compute 5787 load 0.018250 is 15.2% of average load 0.120182 LDB: Average compute 0.001351 is 1.1% of average load 0.120182 LDB: TIME 2073.9 LOAD: AVG 0.120182 MAX 0.173334 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 2073.9 LOAD: AVG 0.120182 MAX 0.173334 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: TIME 2073.9 LOAD: AVG 0.120182 MAX 0.173334 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: ============== END OF LOAD BALANCING =============== 2073.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2073.91 PRESSURE: 789000 422.211 37.6076 135.995 37.6073 232.548 -25.5541 135.995 -25.5539 170.804 GPRESSURE: 789000 472.875 -15.9971 57.5117 63.8064 269.038 49.1735 97.2533 -29.0798 181.56 PRESSAVG: 789000 -58.1867 -18.9087 19.521 -18.9087 56.443 7.22976 19.521 7.2298 19.9646 GPRESSAVG: 789000 -58.1203 -18.5859 19.7342 -18.9811 56.3576 6.99448 19.2415 7.16023 19.7658 TIMING: 789000 CPU: 2072.11, 0.00261018/step Wall: 2072.11, 0.00261018/step, 6.67843 hours remaining, 207.667969 MB of memory in use. ENERGY: 789000 597.5839 1809.1687 1872.3543 119.8620 -213493.8293 18761.5563 0.0000 0.0000 34738.6347 -155594.6695 300.7350 -190333.3042 -155496.9022 299.3638 275.1878 307.8242 560349.1876 6.0736 6.0011 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 790000 WRITING COORDINATES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 790000 -74.9617 25.7161 28.6923 25.7151 -227.976 74.3137 28.6918 74.3132 137.033 GPRESSURE: 790000 -54.6373 -12.6657 20.804 106.542 -155.888 71.208 -34.1846 64.442 130.064 PRESSAVG: 790000 7.11494 -21.9227 8.25555 -21.9228 6.61352 -3.77621 8.25555 -3.77625 -5.61408 GPRESSAVG: 790000 7.20097 -22.153 7.83206 -22.1211 6.56264 -3.73505 8.84036 -3.91197 -5.56326 TIMING: 790000 CPU: 2075.19, 0.00308266/step Wall: 2075.19, 0.00308266/step, 7.88648 hours remaining, 207.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790000 672.4834 1912.6085 1869.5242 104.6427 -212971.5477 18054.1952 0.0000 0.0000 34594.3742 -155763.7196 299.4862 -190358.0938 -155662.8138 299.5229 -55.3016 -26.8205 561130.2575 2.7048 2.7335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 790000 PRESSURE: 791000 -43.5938 -108.855 217.906 -108.855 145.868 -51.8995 217.906 -51.9007 -51.0393 GPRESSURE: 791000 17.4731 -115.414 214.075 -95.9855 162.727 -105.72 162.817 -40.4911 -13.4591 PRESSAVG: 791000 11.9098 2.10664 -16.3766 2.10665 29.5465 19.6791 -16.3766 19.679 -45.8203 GPRESSAVG: 791000 11.773 1.98158 -15.881 2.22861 29.7602 19.6227 -16.8054 19.9397 -45.9482 TIMING: 791000 CPU: 2077.8, 0.00260822/step Wall: 2077.8, 0.00260822/step, 6.67196 hours remaining, 207.867188 MB of memory in use. ENERGY: 791000 621.6258 1875.3655 1892.7054 113.9399 -212943.9447 18258.2154 0.0000 0.0000 34497.8149 -155684.2778 298.6502 -190182.0927 -155589.9352 298.9686 17.0782 55.5804 562902.2981 -1.4547 -1.4717 PRESSURE: 792000 -252.009 119.049 -71.9758 119.049 -163.942 -104.118 -71.9752 -104.117 -216.268 GPRESSURE: 792000 -268.609 43.9652 -124.2 117.475 -119.473 -112.447 -7.35541 -104.198 -140.13 PRESSAVG: 792000 25.8615 -14.7298 20.0718 -14.7297 -35.2068 18.1586 20.0717 18.1586 -16.2359 GPRESSAVG: 792000 25.8634 -14.9268 20.3292 -14.6271 -35.3734 18.1278 20.0233 18.0554 -16.1619 TIMING: 792000 CPU: 2080.38, 0.00258814/step Wall: 2080.38, 0.00258814/step, 6.61989 hours remaining, 207.867188 MB of memory in use. ENERGY: 792000 637.9910 1840.8689 1891.8384 99.9564 -212418.0941 17714.6610 0.0000 0.0000 34333.0135 -155899.7649 297.2235 -190232.7784 -155797.8717 298.0751 -210.7399 -176.0707 562701.4452 -8.5271 -8.5573 LDB: ============= START OF LOAD BALANCING ============== 2084.53 LDB: ============== END OF LOAD BALANCING =============== 2084.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2084.53 LDB: ============= START OF LOAD BALANCING ============== 2084.79 LDB: Largest compute 5787 load 0.018753 is 15.6% of average load 0.120076 LDB: Average compute 0.001353 is 1.1% of average load 0.120076 LDB: TIME 2084.79 LOAD: AVG 0.120076 MAX 0.171853 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 2084.79 LOAD: AVG 0.120076 MAX 0.171853 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.867 MB LDB: TIME 2084.79 LOAD: AVG 0.120076 MAX 0.171853 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2084.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2084.8 PRESSURE: 793000 -20.3771 22.1825 49.1086 22.1825 22.6615 -196.296 49.1077 -196.296 -79.8029 GPRESSURE: 793000 -8.79461 63.4342 29.6351 104.34 79.7372 -219.341 29.9387 -103.398 -33.0528 PRESSAVG: 793000 11.2332 -2.43972 5.55699 -2.43969 4.56996 -5.77288 5.55691 -5.77295 -28.2831 GPRESSAVG: 793000 11.2065 -2.14751 5.64679 -2.60116 4.63572 -5.91556 5.17105 -5.63849 -28.2384 TIMING: 793000 CPU: 2082.99, 0.00260293/step Wall: 2082.99, 0.00260293/step, 6.65699 hours remaining, 208.312500 MB of memory in use. ENERGY: 793000 609.4725 1834.4455 1862.4047 117.5566 -213337.2976 18213.1292 0.0000 0.0000 34593.8457 -156106.4433 299.4816 -190700.2889 -156012.3498 298.2248 -25.8395 12.6299 562171.0168 -4.1600 -4.1321 PRESSURE: 794000 130.707 -26.6567 -49.7478 -26.6569 218.928 53.5997 -49.7475 53.5987 41.0876 GPRESSURE: 794000 248.335 -18.9426 -123.368 -55.0705 236.487 53.1261 3.34507 1.94534 20.5586 PRESSAVG: 794000 5.6414 11.2542 -25.7326 11.2542 -5.04244 -32.4194 -25.7326 -32.4194 0.226264 GPRESSAVG: 794000 5.73477 10.6799 -26.0074 11.2987 -5.26145 -32.3631 -25.0555 -32.7542 -0.0893419 TIMING: 794000 CPU: 2085.59, 0.00259964/step Wall: 2085.59, 0.00259964/step, 6.64786 hours remaining, 208.511719 MB of memory in use. ENERGY: 794000 592.0101 1874.4118 1893.3405 113.0099 -213198.2475 18397.7259 0.0000 0.0000 34453.0281 -155874.7212 298.2625 -190327.7493 -155783.3738 298.2884 130.2409 168.4601 561519.1969 0.2751 0.1280 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 795000 WRITING COORDINATES TO RESTART FILE AT STEP 795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 795000 -142.86 -152.667 40.6285 -152.666 167.003 188.927 40.6269 188.928 -89.1794 GPRESSURE: 795000 -63.0122 -70.6616 145.876 -228.146 172.746 249.97 -12.5817 93.8445 -73.4275 PRESSAVG: 795000 -43.7417 5.96924 14.043 5.96922 21.9847 20.1553 14.043 20.1554 27.3895 GPRESSAVG: 795000 -44.0224 6.06583 14.2784 6.06484 22.1041 20.5717 14.0229 20.1026 27.5949 TIMING: 795000 CPU: 2088.23, 0.0026453/step Wall: 2088.23, 0.0026453/step, 6.76389 hours remaining, 208.511719 MB of memory in use. ENERGY: 795000 663.0331 1884.5649 1853.5496 112.3814 -212819.0488 18245.4099 0.0000 0.0000 34316.3545 -155743.7554 297.0793 -190060.1099 -155645.3806 299.0724 -21.6790 12.1021 562508.8716 1.8775 1.8922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 795000 PRESSURE: 796000 134.538 -199.899 -43.4069 -199.898 -84.5853 13.3678 -43.4082 13.3687 89.513 GPRESSURE: 796000 188.051 -97.7208 -23.8072 -238.946 -61.7401 27.5462 24.5137 -47.3694 117.246 PRESSAVG: 796000 -54.9216 -10.5218 -19.4954 -10.5218 8.22809 4.75881 -19.4953 4.75873 56.56 GPRESSAVG: 796000 -54.767 -10.3503 -19.6709 -10.5574 8.19442 4.45294 -19.7398 5.17279 56.4149 TIMING: 796000 CPU: 2090.83, 0.00259972/step Wall: 2090.83, 0.00259972/step, 6.64661 hours remaining, 208.511719 MB of memory in use. ENERGY: 796000 650.9057 1898.8136 1862.6015 99.2071 -213218.0388 18337.7695 0.0000 0.0000 34538.9841 -155829.7574 299.0066 -190368.7415 -155726.5616 298.8676 46.4887 81.1855 561594.9346 3.2888 3.2808 LDB: ============= START OF LOAD BALANCING ============== 2094.97 LDB: ============== END OF LOAD BALANCING =============== 2094.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2094.97 LDB: ============= START OF LOAD BALANCING ============== 2095.24 LDB: Largest compute 5787 load 0.017897 is 14.9% of average load 0.120187 LDB: Average compute 0.001351 is 1.1% of average load 0.120187 LDB: TIME 2095.24 LOAD: AVG 0.120187 MAX 0.172232 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.598 MB LDB: TIME 2095.24 LOAD: AVG 0.120187 MAX 0.172232 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.668 MB LDB: TIME 2095.24 LOAD: AVG 0.120187 MAX 0.172232 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.668 MB LDB: ============== END OF LOAD BALANCING =============== 2095.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2095.25 PRESSURE: 797000 -78.2599 -95.2379 -7.77637 -95.2388 21.0738 -50.9106 -7.77568 -50.9102 232.957 GPRESSURE: 797000 -76.7391 -29.5749 66.546 -116.658 84.1794 -69.5901 -69.2378 -128.254 261.391 PRESSAVG: 797000 -46.4895 -14.0531 14.846 -14.0532 -13.0152 -1.04393 14.846 -1.04392 47.2656 GPRESSAVG: 797000 -46.5305 -14.0277 14.9559 -14.381 -12.9863 -0.68649 14.787 -1.46798 47.2871 TIMING: 797000 CPU: 2093.44, 0.00261113/step Wall: 2093.44, 0.00261113/step, 6.67505 hours remaining, 207.136719 MB of memory in use. ENERGY: 797000 652.5828 1853.6595 1868.7933 93.7998 -213305.9515 18424.2192 0.0000 0.0000 34616.8830 -155796.0138 299.6810 -190412.8968 -155705.7275 299.1693 58.5901 89.6105 562119.1370 -4.0797 -4.0765 PRESSURE: 798000 -161.06 -100.664 60.2765 -100.664 41.5359 156.745 60.2765 156.745 46.7987 GPRESSURE: 798000 -127.985 -8.79123 67.0552 -97.8772 93.5792 137.508 41.426 168.409 73.2525 PRESSAVG: 798000 9.60743 0.863305 -16.9247 0.863278 -33.4496 -3.49128 -16.9247 -3.49128 21.7352 GPRESSAVG: 798000 9.63615 0.842069 -16.8096 1.21743 -33.5634 -3.44456 -17.2364 -3.49549 21.5857 TIMING: 798000 CPU: 2096.04, 0.00259443/step Wall: 2096.04, 0.00259443/step, 6.63166 hours remaining, 207.339844 MB of memory in use. ENERGY: 798000 598.7761 1870.8554 1852.8932 103.4004 -213066.8270 18185.4355 0.0000 0.0000 34664.2176 -155791.2488 300.0908 -190455.4664 -155700.9042 299.1405 -24.2417 12.9490 562022.2081 -0.7023 -0.7805 PRESSURE: 799000 -298.82 7.15417 97.609 7.15466 -317.276 -88.3426 97.6087 -88.343 158.505 GPRESSURE: 799000 -193.157 -9.24553 33.1536 71.0786 -312.969 -64.8632 148.123 -87.4011 142.405 PRESSAVG: 799000 -14.3076 3.21268 1.04823 3.21272 -5.90138 -24.7871 1.04819 -24.7871 16.2229 GPRESSAVG: 799000 -14.3818 3.78549 0.627369 2.70587 -6.09071 -25.3636 1.27964 -24.4712 16.2679 TIMING: 799000 CPU: 2098.63, 0.00259004/step Wall: 2098.63, 0.00259004/step, 6.61971 hours remaining, 207.339844 MB of memory in use. ENERGY: 799000 615.4204 1914.5412 1862.5492 99.7409 -212894.3641 17961.6523 0.0000 0.0000 34437.7979 -156002.6622 298.1307 -190440.4600 -155906.8773 298.6170 -152.5301 -121.2401 562337.0060 -1.3287 -1.4015 PRESSURE: 800000 61.741 -4.48978 23.3229 -4.48965 91.4345 31.7011 23.3224 31.7021 -67.6111 GPRESSURE: 800000 136.113 -35.5178 -35.2852 32.7143 114.555 81.5258 101.152 76.0713 -67.223 PRESSAVG: 800000 28.4951 2.94904 12.3173 2.94904 17.2592 -14.0456 12.3172 -14.0457 -46.4656 GPRESSAVG: 800000 28.508 2.80198 12.4924 3.33541 17.4706 -13.8872 12.2835 -14.7316 -46.8201 TIMING: 800000 CPU: 2101.22, 0.00259416/step Wall: 2101.22, 0.00259416/step, 6.62952 hours remaining, 207.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800000 618.3532 1893.7321 1830.9760 110.3683 -213348.8481 18417.3507 0.0000 0.0000 34646.9501 -155831.1177 299.9413 -190478.0678 -155739.6589 298.3773 28.5215 61.1482 562666.0906 -0.2371 -0.2805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 800000 WRITING COORDINATES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2105.39 LDB: ============== END OF LOAD BALANCING =============== 2105.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2105.39 LDB: ============= START OF LOAD BALANCING ============== 2105.65 LDB: Largest compute 5787 load 0.018541 is 15.4% of average load 0.120141 LDB: Average compute 0.001348 is 1.1% of average load 0.120141 LDB: TIME 2105.65 LOAD: AVG 0.120141 MAX 0.175453 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.66 MB LDB: TIME 2105.65 LOAD: AVG 0.120141 MAX 0.175453 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.863 MB LDB: TIME 2105.65 LOAD: AVG 0.120141 MAX 0.175453 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.863 MB LDB: ============== END OF LOAD BALANCING =============== 2105.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2105.66 PRESSURE: 801000 181.728 14.5057 30.5675 14.5059 280.686 41.3421 30.5688 41.3429 53.6354 GPRESSURE: 801000 179.388 26.8737 84.3409 -35.5216 375.331 -6.87007 62.3992 36.5779 77.4561 PRESSAVG: 801000 41.3623 26.1673 -5.64779 26.1673 10.7028 -19.6902 -5.64774 -19.6902 -41.8968 GPRESSAVG: 801000 41.2849 26.2727 -5.75049 26.131 10.7075 -19.6477 -5.50132 -19.3183 -41.7529 TIMING: 801000 CPU: 2103.85, 0.00263268/step Wall: 2103.85, 0.00263268/step, 6.72723 hours remaining, 208.761719 MB of memory in use. ENERGY: 801000 636.7557 1901.8157 1883.1486 107.7777 -212947.3522 18317.1137 0.0000 0.0000 34454.6972 -155646.0437 298.2770 -190100.7409 -155546.2821 299.0191 172.0163 210.7249 562618.1741 3.3894 3.4132 PRESSURE: 802000 93.2998 8.96922 18.2931 8.97072 5.43743 -158.841 18.2931 -158.843 -133.724 GPRESSURE: 802000 70.3607 73.4925 -9.99132 14.8548 112.344 -143.178 9.64896 -145.117 -113.962 PRESSAVG: 802000 9.46684 5.58082 7.37502 5.58083 -18.9076 3.96485 7.37501 3.96484 -11.9021 GPRESSAVG: 802000 9.40374 5.26321 6.9871 5.86427 -18.9919 4.25107 7.65916 3.64694 -11.5921 TIMING: 802000 CPU: 2106.45, 0.00259184/step Wall: 2106.45, 0.00259184/step, 6.62214 hours remaining, 208.964844 MB of memory in use. ENERGY: 802000 642.5450 1874.2250 1870.7252 103.1299 -212794.6553 18230.7627 0.0000 0.0000 34751.2001 -155322.0675 300.8438 -190073.2676 -155226.4818 300.2547 -11.6624 22.9140 563175.8401 -7.1143 -7.0601 PRESSURE: 803000 33.0351 55.7313 -50.5759 55.731 34.6506 0.806196 -50.5753 0.805899 -84.7952 GPRESSURE: 803000 65.1587 78.176 -70.2165 93.8538 83.408 -74.7087 -62.1417 115.323 -57.2597 PRESSAVG: 803000 14.5201 29.7419 18.9768 29.742 -23.1981 -17.7675 18.9769 -17.7676 18.7805 GPRESSAVG: 803000 14.4539 29.7856 19.2002 29.2873 -22.8532 -17.749 18.8872 -18.0877 18.6736 TIMING: 803000 CPU: 2109.04, 0.00259516/step Wall: 2109.04, 0.00259516/step, 6.62991 hours remaining, 208.964844 MB of memory in use. ENERGY: 803000 633.0600 1915.9326 1872.6933 106.9951 -213058.0929 18275.6919 0.0000 0.0000 34742.3857 -155511.3343 300.7675 -190253.7200 -155417.1301 299.8549 -5.7032 30.4356 562154.2222 3.3675 3.4248 PRESSURE: 804000 32.6901 -6.1526 70.0607 -6.15117 49.2939 -87.9491 70.0609 -87.9491 -85.8979 GPRESSURE: 804000 80.1161 79.3455 88.1451 -45.9898 74.685 -38.0819 -0.141899 -16.005 -66.1627 PRESSAVG: 804000 37.0682 7.58786 22.5354 7.58785 0.245808 -4.13145 22.5354 -4.13146 -24.54 GPRESSAVG: 804000 37.1361 7.25768 22.3822 7.82015 -0.173073 -4.48866 22.7649 -3.75204 -24.2599 TIMING: 804000 CPU: 2111.64, 0.00259421/step Wall: 2111.64, 0.00259421/step, 6.62678 hours remaining, 208.964844 MB of memory in use. ENERGY: 804000 619.3503 1879.7188 1863.0915 112.7198 -212655.1716 18072.7168 0.0000 0.0000 34728.5823 -155378.9922 300.6480 -190107.5744 -155283.6091 299.9592 -1.3046 29.5461 561191.8121 4.2580 4.2344 LDB: ============= START OF LOAD BALANCING ============== 2115.78 LDB: ============== END OF LOAD BALANCING =============== 2115.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2115.78 LDB: ============= START OF LOAD BALANCING ============== 2116.04 LDB: Largest compute 5787 load 0.018360 is 15.3% of average load 0.120162 LDB: Average compute 0.001351 is 1.1% of average load 0.120162 LDB: TIME 2116.04 LOAD: AVG 0.120162 MAX 0.17582 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208 MB LDB: TIME 2116.04 LOAD: AVG 0.120162 MAX 0.17582 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208 MB LDB: TIME 2116.04 LOAD: AVG 0.120162 MAX 0.17582 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208 MB LDB: ============== END OF LOAD BALANCING =============== 2116.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2116.05 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 805000 WRITING COORDINATES TO RESTART FILE AT STEP 805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 805000 317.35 156.296 -27.3322 156.297 103.278 -144.993 -27.3319 -144.993 196.629 GPRESSURE: 805000 293.236 142.382 78.0762 166.887 165.247 -164.364 23.1643 -183.807 256.764 PRESSAVG: 805000 17.8785 30.6669 -5.88687 30.6669 13.7869 40.1291 -5.88688 40.1292 -16.0664 GPRESSAVG: 805000 17.4759 30.7111 -5.80783 30.8066 13.9684 40.4084 -6.20332 40.0593 -16.0131 TIMING: 805000 CPU: 2114.37, 0.00273556/step Wall: 2114.37, 0.00273556/step, 6.98707 hours remaining, 208.054688 MB of memory in use. ENERGY: 805000 629.1220 1834.1876 1873.1938 109.9761 -212980.6528 18505.0384 0.0000 0.0000 34497.7273 -155531.4076 298.6495 -190029.1350 -155441.0693 299.7249 205.7524 238.4159 562423.6164 5.1997 5.1438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 805000 PRESSURE: 806000 -172.151 5.70263 159.152 5.70383 1.23191 -133.266 159.152 -133.266 10.0824 GPRESSURE: 806000 -124.338 -23.8482 121.166 -32.743 4.22219 -112.179 143.742 -226.513 58.7961 PRESSAVG: 806000 -46.2136 18.1651 29.2208 18.1652 26.9952 4.0246 29.2208 4.0246 17.88 GPRESSAVG: 806000 -46.1021 18.4011 29.1904 17.9473 26.9671 3.77537 29.2663 4.29007 17.9748 TIMING: 806000 CPU: 2116.96, 0.00259072/step Wall: 2116.96, 0.00259072/step, 6.61641 hours remaining, 208.054688 MB of memory in use. ENERGY: 806000 653.4867 1889.2981 1856.3205 116.4161 -212920.8804 18113.4541 0.0000 0.0000 34465.6563 -155826.2486 298.3718 -190291.9048 -155726.0421 299.4390 -53.6121 -20.4399 562152.5383 -0.4461 -0.3867 PRESSURE: 807000 96.7868 -88.0891 110.646 -88.0884 176.818 -186.363 110.645 -186.364 109.159 GPRESSURE: 807000 99.0174 -88.0836 98.28 -24.4219 188.69 -164.97 127.341 -213.992 184.059 PRESSAVG: 807000 -11.0639 8.05373 -4.08404 8.05374 22.8023 1.3659 -4.08406 1.36586 -0.938344 GPRESSAVG: 807000 -10.8787 8.14378 -4.04548 8.24223 22.8008 1.53351 -3.95464 1.44252 -1.00644 TIMING: 807000 CPU: 2119.56, 0.00259773/step Wall: 2119.56, 0.00259773/step, 6.63359 hours remaining, 208.054688 MB of memory in use. ENERGY: 807000 644.3437 1875.7645 1834.7798 107.7801 -212843.9584 18298.4511 0.0000 0.0000 34630.9861 -155451.8530 299.8031 -190082.8391 -155354.5129 299.4204 127.5877 157.2553 562705.3117 3.6000 3.6385 PRESSURE: 808000 2.09434 -240.76 33.6702 -240.759 144.276 41.5952 33.6699 41.5954 317.23 GPRESSURE: 808000 56.7642 -251.743 0.991261 -166.85 155.401 -36.7333 79.9257 0.3921 352.609 PRESSAVG: 808000 13.6614 2.58042 18.6243 2.58044 -15.342 -6.56789 18.6242 -6.56785 9.53025 GPRESSAVG: 808000 13.6576 2.42943 18.6283 2.69535 -15.5164 -6.87705 18.5737 -6.53212 9.88108 TIMING: 808000 CPU: 2122.15, 0.00258564/step Wall: 2122.15, 0.00258564/step, 6.602 hours remaining, 208.054688 MB of memory in use. ENERGY: 808000 612.5840 1863.9300 1840.7180 104.5592 -213179.2203 18339.0005 0.0000 0.0000 34618.0916 -155800.3371 299.6915 -190418.4287 -155704.5069 299.5564 154.5335 188.2581 560608.8382 2.6165 2.6741 LDB: ============= START OF LOAD BALANCING ============== 2126.28 LDB: ============== END OF LOAD BALANCING =============== 2126.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2126.29 LDB: ============= START OF LOAD BALANCING ============== 2126.55 LDB: Largest compute 5787 load 0.017058 is 14.2% of average load 0.120126 LDB: Average compute 0.001348 is 1.1% of average load 0.120126 LDB: TIME 2126.55 LOAD: AVG 0.120126 MAX 0.172033 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.715 MB LDB: TIME 2126.55 LOAD: AVG 0.120126 MAX 0.172033 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.918 MB LDB: TIME 2126.55 LOAD: AVG 0.120126 MAX 0.172033 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2126.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2126.56 PRESSURE: 809000 -110.397 -37.5378 94.5741 -37.5389 -248.257 -22.7319 94.5739 -22.7307 -36.3346 GPRESSURE: 809000 -70.3468 -62.3909 130.303 -96.4887 -178.973 -83.1084 51.4477 -38.4576 -61.4892 PRESSAVG: 809000 9.18935 5.0677 -36.9358 5.06769 -26.3013 -1.0205 -36.9358 -1.02055 14.1148 GPRESSAVG: 809000 9.03576 5.21074 -36.8345 4.61195 -26.1169 -0.882255 -36.9303 -0.630843 14.0834 TIMING: 809000 CPU: 2124.75, 0.00260551/step Wall: 2124.75, 0.00260551/step, 6.65202 hours remaining, 208.000000 MB of memory in use. ENERGY: 809000 666.7866 1887.1169 1834.4660 108.5066 -212790.4145 18032.7126 0.0000 0.0000 34582.8224 -155678.0035 299.3862 -190260.8259 -155579.3919 299.4157 -131.6628 -103.6029 562164.3947 -0.9991 -0.9992 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 810000 WRITING COORDINATES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 810000 -344.819 17.6109 -8.64411 17.6107 -116.111 -56.5919 -8.64576 -56.5932 -229.805 GPRESSURE: 810000 -322.668 20.3281 -71.591 -34.0379 -123.462 82.4058 -65.705 -86.1335 -142.285 PRESSAVG: 810000 -42.3016 -20.8054 -30.2203 -20.8054 38.737 7.05333 -30.2204 7.05338 18.9062 GPRESSAVG: 810000 -42.1629 -20.4334 -30.1039 -20.6987 38.5615 6.69071 -30.224 6.8783 18.6228 TIMING: 810000 CPU: 2127.63, 0.00288095/step Wall: 2127.63, 0.00288095/step, 7.35443 hours remaining, 208.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810000 655.6939 1912.9015 1848.2113 105.6170 -212802.1410 17802.4020 0.0000 0.0000 34576.2666 -155901.0486 299.3294 -190477.3152 -155804.0570 299.1472 -230.2450 -196.1382 561428.3682 5.1139 5.0071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 810000 PRESSURE: 811000 7.02022 -61.7019 2.03126 -61.7021 442.326 -39.372 2.03187 -39.3713 257.276 GPRESSURE: 811000 23.0582 -20.3606 62.4119 -45.364 439.558 -36.8581 37.1131 -45.929 345.833 PRESSAVG: 811000 -32.163 -31.678 14.5594 -31.678 19.7361 11.2312 14.5594 11.2312 24.9814 GPRESSAVG: 811000 -32.2769 -31.7523 14.6892 -31.7565 19.7024 11.5206 14.7545 11.2397 25.1771 TIMING: 811000 CPU: 2130.23, 0.00259496/step Wall: 2130.23, 0.00259496/step, 6.62363 hours remaining, 208.125000 MB of memory in use. ENERGY: 811000 616.6562 1916.1804 1860.7480 93.2155 -213701.6687 18598.9524 0.0000 0.0000 34669.3408 -155946.5754 300.1351 -190615.9162 -155854.6892 299.4285 235.5409 269.4831 561634.6861 4.1848 4.2009 PRESSURE: 812000 117.147 18.9731 -62.1534 18.9736 -27.973 100.039 -62.1523 100.039 -466.546 GPRESSURE: 812000 185.86 30.0052 -86.2516 14.914 -10.3786 5.97397 -41.7761 100.818 -475.443 PRESSAVG: 812000 6.08065 -26.5614 4.01185 -26.5614 18.7446 25.2878 4.01187 25.2879 -9.17098 GPRESSAVG: 812000 6.22121 -26.9729 3.98588 -26.2453 18.6959 25.0358 3.69791 25.0646 -9.2739 TIMING: 812000 CPU: 2132.82, 0.0025918/step Wall: 2132.82, 0.0025918/step, 6.61486 hours remaining, 208.125000 MB of memory in use. ENERGY: 812000 645.5727 1873.9743 1841.1389 103.8748 -212788.6373 18048.3840 0.0000 0.0000 34635.2257 -155640.4668 299.8398 -190275.6926 -155546.8205 299.2133 -125.7907 -99.9872 562977.1128 5.2181 5.2144 LDB: ============= START OF LOAD BALANCING ============== 2136.96 LDB: ============== END OF LOAD BALANCING =============== 2136.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2136.96 LDB: ============= START OF LOAD BALANCING ============== 2137.22 LDB: Largest compute 5787 load 0.018315 is 15.3% of average load 0.120067 LDB: Average compute 0.001357 is 1.1% of average load 0.120067 LDB: TIME 2137.23 LOAD: AVG 0.120067 MAX 0.174419 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.254 MB LDB: TIME 2137.23 LOAD: AVG 0.120067 MAX 0.174419 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: TIME 2137.23 LOAD: AVG 0.120067 MAX 0.174419 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2137.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2137.23 PRESSURE: 813000 -3.56606 121.387 -83.3388 121.388 -20.7793 -8.03065 -83.3391 -8.03038 -27.2785 GPRESSURE: 813000 19.1576 61.0425 -111.257 99.4377 16.5592 42.2868 -60.0757 -78.4161 -2.02971 PRESSAVG: 813000 -8.62427 21.6843 -38.9753 21.6843 -5.21041 -17.7889 -38.9753 -17.7889 16.3134 GPRESSAVG: 813000 -8.67139 21.8812 -38.8607 21.2682 -5.12319 -17.7111 -38.5866 -17.6239 16.3725 TIMING: 813000 CPU: 2135.42, 0.0026043/step Wall: 2135.42, 0.0026043/step, 6.64604 hours remaining, 206.972656 MB of memory in use. ENERGY: 813000 657.9558 1855.8425 1875.5760 103.5155 -212413.1545 17891.6645 0.0000 0.0000 34414.8955 -155613.7049 297.9324 -190028.6003 -155518.0311 299.3393 -17.2079 11.2290 560878.0967 0.8262 0.8593 PRESSURE: 814000 27.86 -22.8684 -57.3046 -22.8682 7.44525 -30.5978 -57.305 -30.5975 292.088 GPRESSURE: 814000 5.64526 -50 -9.36702 -5.78732 67.5423 -37.3433 -85.4073 66.7355 358.099 PRESSAVG: 814000 14.537 34.5765 -13.3719 34.5764 -15.8104 -2.39244 -13.372 -2.39242 -3.02954 GPRESSAVG: 814000 14.4332 34.3467 -13.0132 34.7061 -15.8516 -2.48912 -13.9845 -2.44157 -2.93966 TIMING: 814000 CPU: 2138.01, 0.00259141/step Wall: 2138.01, 0.00259141/step, 6.61242 hours remaining, 207.175781 MB of memory in use. ENERGY: 814000 642.2012 1859.0348 1828.8086 99.8051 -212844.5592 18124.6706 0.0000 0.0000 34770.2279 -155519.8110 301.0085 -190290.0389 -155422.4547 299.1203 109.1310 143.7623 560162.0083 -1.4343 -1.4527 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 815000 WRITING COORDINATES TO RESTART FILE AT STEP 815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 815000 113.254 -65.0279 43.7693 -65.0277 -245.74 53.3074 43.7696 53.3084 -23.5095 GPRESSURE: 815000 140.684 -92.042 6.66542 -27.8781 -205.555 55.7547 101.661 48.2271 9.09372 PRESSAVG: 815000 5.98501 -26.9958 12.4225 -26.9958 14.7339 -17.2557 12.4225 -17.2557 -18.1853 GPRESSAVG: 815000 6.30841 -26.7386 11.9611 -26.8372 14.6979 -16.9015 12.6505 -17.6304 -18.5038 TIMING: 815000 CPU: 2140.63, 0.00261898/step Wall: 2140.63, 0.00261898/step, 6.68203 hours remaining, 207.175781 MB of memory in use. ENERGY: 815000 632.9097 1878.2669 1845.3203 111.1570 -212899.5502 17987.2947 0.0000 0.0000 34728.8399 -155715.7616 300.6502 -190444.6016 -155622.0180 299.5179 -51.9986 -18.5923 561833.2873 0.8446 0.8342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 815000 PRESSURE: 816000 -174.684 90.1351 -66.7137 90.1337 -331.852 -27.1055 -66.7144 -27.1056 89.0292 GPRESSURE: 816000 -143.126 92.5117 -68.2172 78.2565 -271.578 111.763 -128.634 -103.624 89.6124 PRESSAVG: 816000 -27.8792 -1.04692 2.35415 -1.04689 13.5627 -17.1769 2.35408 -17.1769 11.1736 GPRESSAVG: 816000 -27.8677 -1.18913 2.28169 -1.10181 13.5361 -17.5521 2.58682 -16.8997 11.3377 TIMING: 816000 CPU: 2143.22, 0.00258901/step Wall: 2143.22, 0.00258901/step, 6.60486 hours remaining, 207.175781 MB of memory in use. ENERGY: 816000 620.5977 1849.6283 1843.6261 117.5293 -212737.3492 17871.9933 0.0000 0.0000 34448.5554 -155985.4191 298.2238 -190433.9745 -155890.8636 298.8471 -139.1688 -108.3640 562355.7459 -1.0476 -0.9979 LDB: ============= START OF LOAD BALANCING ============== 2147.36 LDB: ============== END OF LOAD BALANCING =============== 2147.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2147.37 LDB: ============= START OF LOAD BALANCING ============== 2147.63 LDB: Largest compute 5787 load 0.018626 is 15.5% of average load 0.120187 LDB: Average compute 0.001358 is 1.1% of average load 0.120187 LDB: TIME 2147.63 LOAD: AVG 0.120187 MAX 0.172538 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.973 MB LDB: TIME 2147.63 LOAD: AVG 0.120187 MAX 0.172538 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: TIME 2147.63 LOAD: AVG 0.120187 MAX 0.172538 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2147.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2147.64 PRESSURE: 817000 -229.617 26.6708 81.2303 26.6713 -168.954 -218.297 81.2297 -218.297 -90.5305 GPRESSURE: 817000 -157.848 34.0111 240.786 15.0767 -139.97 -134.857 57.397 -258.675 -83.6896 PRESSAVG: 817000 -10.7767 31.5742 3.77822 31.5742 3.78628 -3.88444 3.77821 -3.88449 7.9964 GPRESSAVG: 817000 -10.5924 31.6762 4.1752 31.6577 3.7981 -3.74485 4.05903 -3.50919 7.93252 TIMING: 817000 CPU: 2145.83, 0.00260497/step Wall: 2145.83, 0.00260497/step, 6.64483 hours remaining, 207.171875 MB of memory in use. ENERGY: 817000 645.6357 1863.8602 1864.4233 104.8524 -213026.6425 18098.2174 0.0000 0.0000 34529.8069 -155919.8466 298.9272 -190449.6535 -155827.1803 298.7110 -163.0341 -127.1689 563085.0884 0.3353 0.3794 PRESSURE: 818000 -251.83 34.3194 -52.4352 34.3182 -249.06 -5.02919 -52.4358 -5.02855 -120.762 GPRESSURE: 818000 -279.687 26.0376 -138.445 15.7691 -201.029 -2.05445 -18.6028 32.635 -33.5024 PRESSAVG: 818000 -22.6772 -3.409 7.36595 -3.40898 -12.5193 16.6941 7.36591 16.6942 42.0395 GPRESSAVG: 818000 -22.7523 -3.32309 7.26128 -3.46646 -12.3458 16.9132 7.08988 16.2531 42.0226 TIMING: 818000 CPU: 2148.41, 0.00258404/step Wall: 2148.41, 0.00258404/step, 6.59074 hours remaining, 207.171875 MB of memory in use. ENERGY: 818000 628.0090 1869.0664 1842.2558 96.2573 -212901.1740 17866.5427 0.0000 0.0000 34569.5536 -156029.4891 299.2713 -190599.0428 -155921.8478 298.4939 -207.2174 -171.4062 561876.1764 2.2810 2.3082 PRESSURE: 819000 -89.3186 -34.0138 -159.154 -34.0152 -123.897 -52.8013 -159.155 -52.8013 21.8396 GPRESSURE: 819000 -35.7994 -9.17362 -151.389 -42.0813 -57.5685 -102.846 -130.033 -57.4031 11.2101 PRESSAVG: 819000 -18.1425 6.44111 -2.0056 6.44112 -5.91269 4.64801 -2.00559 4.64803 23.779 GPRESSAVG: 819000 -18.0614 5.95643 -1.68919 6.93223 -6.02945 4.42476 -2.25012 4.3717 23.9605 TIMING: 819000 CPU: 2151.01, 0.00259422/step Wall: 2151.01, 0.00259422/step, 6.61598 hours remaining, 207.171875 MB of memory in use. ENERGY: 819000 639.4525 1851.9731 1866.3685 109.8405 -212797.2628 18112.1967 0.0000 0.0000 34589.2561 -155628.1754 299.4418 -190217.4316 -155527.9128 298.4559 -63.7919 -27.3860 561888.7285 -0.0921 -0.0435 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 820000 WRITING COORDINATES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 820000 -171.174 127.224 -48.5033 127.224 119.427 -45.0631 -48.5034 -45.064 57.2719 GPRESSURE: 820000 -133.288 155.959 -1.29684 100.659 123.768 -76.9616 -60.2394 -7.311 127.597 PRESSAVG: 820000 8.02447 37.5389 -9.5285 37.5389 -8.56623 -0.900398 -9.52849 -0.900333 13.6221 GPRESSAVG: 820000 8.08787 37.3783 -9.90832 37.1445 -8.75148 -1.28088 -8.96846 -0.493416 13.7473 TIMING: 820000 CPU: 2153.64, 0.00263679/step Wall: 2153.64, 0.00263679/step, 6.72382 hours remaining, 207.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820000 638.0893 1861.0982 1830.9684 90.0982 -212794.2378 18087.1050 0.0000 0.0000 34349.8408 -155937.0379 297.3692 -190286.8787 -155844.2576 298.9649 1.8417 39.3591 561683.3198 4.3601 4.3612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 820000 LDB: ============= START OF LOAD BALANCING ============== 2157.79 LDB: ============== END OF LOAD BALANCING =============== 2157.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2157.79 LDB: ============= START OF LOAD BALANCING ============== 2158.05 LDB: Largest compute 5787 load 0.018412 is 15.3% of average load 0.120255 LDB: Average compute 0.001358 is 1.1% of average load 0.120255 LDB: TIME 2158.05 LOAD: AVG 0.120255 MAX 0.172093 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.941 MB LDB: TIME 2158.05 LOAD: AVG 0.120255 MAX 0.172093 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: TIME 2158.05 LOAD: AVG 0.120255 MAX 0.172093 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2158.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2158.06 PRESSURE: 821000 228.957 -182.94 -16.4255 -182.939 -8.25062 44.7105 -16.4246 44.7115 -252.748 GPRESSURE: 821000 271.614 -117.6 -45.6506 -200.423 -31.0897 18.7235 -50.3994 40.3751 -187.389 PRESSAVG: 821000 -0.658155 5.02249 17.9162 5.02251 0.283985 11.5192 17.9163 11.5193 16.7953 GPRESSAVG: 821000 -0.48987 5.60249 17.9472 4.69958 0.470945 12.3938 17.4571 11.3853 16.7143 TIMING: 821000 CPU: 2156.25, 0.00260638/step Wall: 2156.25, 0.00260638/step, 6.64554 hours remaining, 207.226562 MB of memory in use. ENERGY: 821000 644.9879 1910.3856 1869.4612 98.3981 -213065.1728 18298.7002 0.0000 0.0000 34606.9027 -155636.3370 299.5946 -190243.2398 -155541.9099 299.0750 -10.6807 17.7115 562037.3363 5.4737 5.5651 PRESSURE: 822000 -234.944 -85.2129 -25.267 -85.2124 -101.155 42.8933 -25.2666 42.8929 136.806 GPRESSURE: 822000 -175.94 -86.5006 -45.0751 -110.766 -71.2214 0.828273 -120.93 58.3377 151.606 PRESSAVG: 822000 -12.2242 -9.14173 -2.71073 -9.14174 17.7338 -46.809 -2.71072 -46.8091 0.935519 GPRESSAVG: 822000 -12.5837 -9.33639 -2.81958 -9.05977 17.7856 -47.3483 -2.79943 -46.4503 1.08925 TIMING: 822000 CPU: 2158.83, 0.00258627/step Wall: 2158.83, 0.00258627/step, 6.59355 hours remaining, 207.226562 MB of memory in use. ENERGY: 822000 637.0084 1846.3833 1892.8005 112.0748 -212763.8561 18055.1885 0.0000 0.0000 34613.5651 -155606.8356 299.6523 -190220.4007 -155504.4826 299.5233 -66.4310 -31.8516 563187.9206 2.1484 2.0971 PRESSURE: 823000 -337.421 -53.938 8.26971 -53.9385 -31.1373 -59.2561 8.26863 -59.2573 -47.769 GPRESSURE: 823000 -259.213 -127.718 -13.2236 -84.4062 -45.326 15.2689 106.403 -159.614 -8.70234 PRESSAVG: 823000 13.8818 -10.0251 -5.54438 -10.025 -13.7144 1.53093 -5.54438 1.53092 10.0874 GPRESSAVG: 823000 13.8534 -9.95308 -5.66006 -10.3573 -13.5638 1.99388 -5.32734 0.916441 9.80535 TIMING: 823000 CPU: 2161.43, 0.00259757/step Wall: 2161.43, 0.00259757/step, 6.62164 hours remaining, 207.226562 MB of memory in use. ENERGY: 823000 630.0529 1897.0967 1878.8275 108.3159 -212901.1682 18002.5802 0.0000 0.0000 34695.2186 -155689.0764 300.3592 -190384.2950 -155594.2570 299.6650 -138.7756 -104.4137 563057.3721 3.4183 3.3650 PRESSURE: 824000 -40.2046 -26.6202 3.80971 -26.6217 -142.1 -56.1988 3.80919 -56.1977 23.7918 GPRESSURE: 824000 -11.0358 18.8194 87.7442 -38.1249 -142.596 -62.2418 -156.329 -57.5428 81.5635 PRESSAVG: 824000 5.64757 -19.2523 -8.37428 -19.2523 32.0537 -11.2439 -8.37431 -11.2439 -25.8678 GPRESSAVG: 824000 5.67406 -19.4142 -8.26582 -19.0004 31.9928 -11.3535 -8.52734 -11.1941 -25.9459 TIMING: 824000 CPU: 2164.03, 0.00259719/step Wall: 2164.03, 0.00259719/step, 6.61996 hours remaining, 207.226562 MB of memory in use. ENERGY: 824000 667.0668 1915.7840 1858.7133 118.5267 -212518.1691 18154.4232 0.0000 0.0000 34474.2362 -155329.4189 298.4461 -189803.6551 -155234.0803 299.9000 -52.8377 -24.0228 563925.5121 3.9445 3.9070 LDB: ============= START OF LOAD BALANCING ============== 2168.17 LDB: ============== END OF LOAD BALANCING =============== 2168.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2168.17 LDB: ============= START OF LOAD BALANCING ============== 2168.43 LDB: Largest compute 5787 load 0.019202 is 16.0% of average load 0.120169 LDB: Average compute 0.001355 is 1.1% of average load 0.120169 LDB: TIME 2168.43 LOAD: AVG 0.120169 MAX 0.173084 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.969 MB LDB: TIME 2168.43 LOAD: AVG 0.120169 MAX 0.173084 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: TIME 2168.43 LOAD: AVG 0.120169 MAX 0.173084 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2168.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2168.44 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 825000 WRITING COORDINATES TO RESTART FILE AT STEP 825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 825000 -214.938 -100.766 -98.5707 -100.766 -347.047 -33.231 -98.5712 -33.2316 -31.9491 GPRESSURE: 825000 -183.783 -18.3678 -80.1007 -160.318 -273.564 -60.2983 -47.3198 50.8304 -47.554 PRESSAVG: 825000 -16.9916 -28.4682 11.0454 -28.4681 -10.4622 2.39242 11.0454 2.39243 22.3754 GPRESSAVG: 825000 -16.756 -28.5471 11.2251 -28.1618 -10.6782 2.02325 11.1742 2.62799 22.6902 TIMING: 825000 CPU: 2166.68, 0.002648/step Wall: 2166.68, 0.002648/step, 6.74873 hours remaining, 208.566406 MB of memory in use. ENERGY: 825000 653.9598 1955.4624 1881.9063 102.9179 -212048.5184 17682.1848 0.0000 0.0000 34578.3795 -155193.7077 299.3477 -189772.0872 -155099.9871 300.6644 -197.9781 -168.3003 563277.2122 -1.6928 -1.5813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 825000 PRESSURE: 826000 -92.1163 154.745 -57.697 154.745 -184.503 50.648 -57.6966 50.6484 -5.22265 GPRESSURE: 826000 -70.3945 79.2265 -66.2049 102.29 -165.176 14.4634 -50.2623 62.2869 58.843 PRESSAVG: 826000 -25.8612 56.8727 13.2147 56.8727 23.0267 -6.21792 13.2147 -6.21791 6.19631 GPRESSAVG: 826000 -25.8691 56.8461 13.2705 56.8236 23.145 -6.69529 13.0421 -6.24036 6.10628 TIMING: 826000 CPU: 2169.28, 0.00259783/step Wall: 2169.28, 0.00259783/step, 6.62015 hours remaining, 208.566406 MB of memory in use. ENERGY: 826000 637.0094 1956.9775 1859.8446 107.3490 -212579.9412 17939.7158 0.0000 0.0000 34619.9438 -155459.1010 299.7075 -190079.0449 -155360.2537 300.2053 -93.9473 -58.9093 562926.7243 1.1206 1.1274 PRESSURE: 827000 30.8737 -7.31042 -149.798 -7.30929 -91.9149 -8.8356 -149.799 -8.83572 112.577 GPRESSURE: 827000 61.8393 89.0027 -110.653 -37.8548 6.71245 -1.02398 -132.863 24.4511 89.2312 PRESSAVG: 827000 -7.25276 24.4801 -11.2636 24.4801 0.6659 22.2731 -11.2636 22.2731 25.7761 GPRESSAVG: 827000 -7.61516 24.4417 -11.1802 24.4744 0.669008 22.5579 -11.1432 22.5429 25.7751 TIMING: 827000 CPU: 2171.86, 0.00258871/step Wall: 2171.86, 0.00258871/step, 6.59617 hours remaining, 208.566406 MB of memory in use. ENERGY: 827000 683.9401 1826.4081 1861.1292 106.4746 -212770.6509 18190.4219 0.0000 0.0000 34231.8155 -155870.4615 296.3475 -190102.2770 -155778.0652 299.3859 17.1787 52.5943 560607.6103 6.3964 6.2763 PRESSURE: 828000 30.9548 -174.88 98.3878 -174.88 143.269 -104.151 98.3875 -104.151 -195.628 GPRESSURE: 828000 101.533 -209.201 -13.1611 -115.695 129.273 -152.876 193.44 -47.051 -149.597 PRESSAVG: 828000 10.7791 10.4125 9.78067 10.4125 -7.54487 23.662 9.78068 23.662 -1.64655 GPRESSAVG: 828000 11.1316 9.94099 9.75698 10.6073 -7.72823 23.5863 9.65121 23.2221 -1.68847 TIMING: 828000 CPU: 2174.47, 0.00261065/step Wall: 2174.47, 0.00261065/step, 6.65136 hours remaining, 208.566406 MB of memory in use. ENERGY: 828000 635.6213 1853.7325 1856.7051 97.8833 -213337.7539 18202.0153 0.0000 0.0000 34720.8836 -155970.9130 300.5814 -190691.7965 -155872.0010 298.5363 -7.1350 27.0695 561527.1067 0.5292 0.5716 LDB: ============= START OF LOAD BALANCING ============== 2178.62 LDB: ============== END OF LOAD BALANCING =============== 2178.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2178.62 LDB: ============= START OF LOAD BALANCING ============== 2178.88 LDB: Largest compute 5787 load 0.017885 is 14.9% of average load 0.120155 LDB: Average compute 0.001356 is 1.1% of average load 0.120155 LDB: TIME 2178.88 LOAD: AVG 0.120155 MAX 0.173844 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.797 MB LDB: TIME 2178.88 LOAD: AVG 0.120155 MAX 0.173844 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: TIME 2178.88 LOAD: AVG 0.120155 MAX 0.173844 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2178.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2178.89 PRESSURE: 829000 -18.9779 19.3975 15.2245 19.3995 -65.3908 77.7785 15.2248 77.7801 22.5861 GPRESSURE: 829000 18.8078 20.0203 80.0969 20.2941 -27.8989 130.034 23.3062 69.0369 45.9702 PRESSAVG: 829000 -2.35885 -5.96037 28.7193 -5.96034 44.3522 -21.1958 28.7193 -21.1958 -28.785 GPRESSAVG: 829000 -2.43855 -5.87493 28.9195 -5.90355 43.9549 -21.2968 28.5226 -20.9739 -28.5892 TIMING: 829000 CPU: 2177.08, 0.00260757/step Wall: 2177.08, 0.00260757/step, 6.64278 hours remaining, 207.082031 MB of memory in use. ENERGY: 829000 645.0861 1874.8858 1841.9350 108.1700 -213605.0119 18352.2888 0.0000 0.0000 34472.5062 -156310.1399 298.4311 -190782.6462 -156214.5376 298.2708 -20.5942 12.2930 561097.5982 4.4028 4.3091 WRITING VELOCITIES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 830000 WRITING COORDINATES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART COORDINATES PRESSURE: 830000 -232.64 -23.5098 143.622 -23.5104 -256.104 -191.408 143.621 -191.407 -199.223 GPRESSURE: 830000 -249.67 -44.8633 82.4936 -56.3505 -236.889 -150.757 135.156 -257.156 -104.373 PRESSAVG: 830000 9.30832 -22.367 4.61389 -22.3669 9.79061 5.26201 4.61389 5.26199 -14.8797 GPRESSAVG: 830000 8.96134 -22.1605 4.92506 -22.1405 9.77807 5.70638 4.4975 4.98655 -14.6185 TIMING: 830000 CPU: 2179.69, 0.00261125/step Wall: 2179.69, 0.00261125/step, 6.65143 hours remaining, 207.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830000 650.3741 1848.6886 1875.1380 109.5653 -213256.7914 18029.9958 0.0000 0.0000 34711.6475 -156031.3821 300.5014 -190743.0296 -155939.7854 298.0527 -229.3223 -196.9772 560972.1344 1.4064 1.3736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 830000 PRESSURE: 831000 121.798 46.8393 251.744 46.8405 66.9744 107.613 251.744 107.613 34.6571 GPRESSURE: 831000 159.8 39.6786 301.35 13.2349 146.574 74.0504 226.827 121.448 17.7562 PRESSAVG: 831000 -13.6727 -5.30629 6.40477 -5.30625 -10.8663 10.907 6.40474 10.907 33.3012 GPRESSAVG: 831000 -13.9391 -5.46058 6.11614 -5.73185 -10.5854 10.8423 7.04056 10.818 33.3074 TIMING: 831000 CPU: 2182.28, 0.00258359/step Wall: 2182.28, 0.00258359/step, 6.58026 hours remaining, 207.082031 MB of memory in use. ENERGY: 831000 634.5491 1889.6016 1845.6822 92.8646 -213050.7763 18204.4642 0.0000 0.0000 34470.7822 -155912.8323 298.4162 -190383.6146 -155813.2005 298.5826 74.4767 108.0433 561199.7911 2.9207 2.9277 PRESSURE: 832000 -22.128 -11.4375 -180.787 -11.4377 311.092 -36.3279 -180.787 -36.3268 211.955 GPRESSURE: 832000 61.8948 -1.57933 -135.773 -1.40939 332.018 -9.41542 -157.526 -71.9071 205.315 PRESSAVG: 832000 -17.6527 28.2292 4.48505 28.2292 -5.55651 12.1805 4.48505 12.1805 13.6333 GPRESSAVG: 832000 -17.4066 28.0341 4.53683 28.4807 -5.57035 11.6759 4.1885 12.5727 13.5036 TIMING: 832000 CPU: 2184.86, 0.00258172/step Wall: 2184.86, 0.00258172/step, 6.57477 hours remaining, 207.082031 MB of memory in use. ENERGY: 832000 618.9213 1894.9604 1852.2000 103.6828 -213658.1609 18489.6708 0.0000 0.0000 34524.6666 -156174.0590 298.8827 -190698.7256 -156075.4962 298.0867 166.9732 199.7425 560294.6107 -3.1920 -3.1578 LDB: ============= START OF LOAD BALANCING ============== 2189 LDB: ============== END OF LOAD BALANCING =============== 2189 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2189 LDB: ============= START OF LOAD BALANCING ============== 2189.26 LDB: Largest compute 5787 load 0.017533 is 14.6% of average load 0.120217 LDB: Average compute 0.001356 is 1.1% of average load 0.120217 LDB: TIME 2189.26 LOAD: AVG 0.120217 MAX 0.173009 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.914 MB LDB: TIME 2189.26 LOAD: AVG 0.120217 MAX 0.173009 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.914 MB LDB: TIME 2189.26 LOAD: AVG 0.120217 MAX 0.173009 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2189.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2189.27 PRESSURE: 833000 -181.696 198.59 117.732 198.589 -273.9 62.3149 117.73 62.3156 295.342 GPRESSURE: 833000 -161.923 143.794 44.3886 281.686 -245.122 -19.5348 175.218 148.641 362.263 PRESSAVG: 833000 -7.48325 17.6058 -8.58792 17.6058 -6.69796 21.7824 -8.58791 21.7824 8.75303 GPRESSAVG: 833000 -7.51632 17.8451 -8.92886 17.515 -6.7643 22.624 -8.40224 21.392 8.69739 TIMING: 833000 CPU: 2187.46, 0.00260386/step Wall: 2187.46, 0.00260386/step, 6.63044 hours remaining, 207.027344 MB of memory in use. ENERGY: 833000 638.0393 1885.6082 1875.0835 109.2100 -213097.9641 18065.5771 0.0000 0.0000 34496.8494 -156027.5966 298.6419 -190524.4459 -155927.0481 298.1630 -53.4179 -14.9271 561622.2901 -1.8094 -1.8611 PRESSURE: 834000 5.55037 96.4196 131.07 96.4207 4.45146 -37.9248 131.069 -37.9246 150.48 GPRESSURE: 834000 12.3793 196.401 137.085 113.243 51.0102 -31.4268 92.8776 -122.085 199.37 PRESSAVG: 834000 1.20689 -28.6886 6.7992 -28.6886 3.20986 18.4913 6.79922 18.4913 5.68389 GPRESSAVG: 834000 1.17289 -28.8423 7.24188 -28.1949 3.39251 18.1827 6.30968 18.3338 5.55687 TIMING: 834000 CPU: 2190.05, 0.00258824/step Wall: 2190.05, 0.00258824/step, 6.58995 hours remaining, 207.027344 MB of memory in use. ENERGY: 834000 639.4480 1924.7828 1852.4490 108.1347 -212949.4790 18301.3792 0.0000 0.0000 34430.3957 -155692.8896 298.0666 -190123.2853 -155598.0193 299.2179 53.4941 87.5865 561190.6499 3.3669 3.3741 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 835000 WRITING COORDINATES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 835000 -103.666 35.284 15.2164 35.2843 -167.597 155.647 15.2163 155.648 112.659 GPRESSURE: 835000 -25.8817 68.9906 65.7596 121.282 -175.819 118.892 24.9201 154.069 151.345 PRESSAVG: 835000 -20.218 -10.4112 7.94322 -10.4112 24.6095 12.4161 7.94326 12.4162 -10.3275 GPRESSAVG: 835000 -20.0436 -10.4021 7.52315 -10.6827 24.3531 12.1886 8.28854 12.4907 -10.2185 TIMING: 835000 CPU: 2192.7, 0.00265043/step Wall: 2192.7, 0.00265043/step, 6.74755 hours remaining, 207.152344 MB of memory in use. ENERGY: 835000 612.7395 1901.0849 1852.5108 108.7946 -212792.5512 17967.8893 0.0000 0.0000 34742.4309 -155607.1012 300.7679 -190349.5321 -155511.7082 298.9461 -52.8683 -16.7851 561926.0412 -1.9787 -1.9697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 835000 PRESSURE: 836000 -229.537 71.7084 32.2424 71.7082 -177.74 212.612 32.2416 212.612 -459.444 GPRESSURE: 836000 -232.177 115.395 72.1871 82.2666 -158.132 106.851 2.85707 248.181 -391.035 PRESSAVG: 836000 -5.06892 13.626 -15.5956 13.626 36.644 15.0341 -15.5956 15.0341 -22.3567 GPRESSAVG: 836000 -5.00875 13.5057 -15.4757 13.427 36.3762 15.0616 -15.6366 15.3659 -22.4781 TIMING: 836000 CPU: 2195.3, 0.00259627/step Wall: 2195.3, 0.00259627/step, 6.60895 hours remaining, 207.152344 MB of memory in use. ENERGY: 836000 670.3526 1879.0156 1877.3439 103.8865 -212459.2324 17643.8339 0.0000 0.0000 34699.6116 -155585.1883 300.3972 -190284.7999 -155490.6612 299.2132 -288.9071 -260.4481 562900.4611 3.0728 2.9631 LDB: ============= START OF LOAD BALANCING ============== 2199.44 LDB: ============== END OF LOAD BALANCING =============== 2199.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2199.44 LDB: ============= START OF LOAD BALANCING ============== 2199.7 LDB: Largest compute 5787 load 0.019445 is 16.2% of average load 0.120150 LDB: Average compute 0.001358 is 1.1% of average load 0.120150 LDB: TIME 2199.7 LOAD: AVG 0.12015 MAX 0.171797 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.516 MB LDB: TIME 2199.7 LOAD: AVG 0.12015 MAX 0.171797 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: TIME 2199.7 LOAD: AVG 0.12015 MAX 0.171797 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: ============== END OF LOAD BALANCING =============== 2199.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2199.71 PRESSURE: 837000 -15.783 -68.7144 272.723 -68.715 -228.778 14.2769 272.723 14.2761 -111.6 GPRESSURE: 837000 29.575 -31.1151 271.13 -45.2073 -204.908 -19.0041 274.464 102.754 -85.7152 PRESSAVG: 837000 1.95054 -5.79695 21.0476 -5.79697 1.36617 5.5636 21.0476 5.56358 -3.42647 GPRESSAVG: 837000 1.73523 -5.66428 20.8079 -5.89414 1.4309 5.78282 20.9747 5.35377 -3.42282 TIMING: 837000 CPU: 2197.9, 0.00260657/step Wall: 2197.9, 0.00260657/step, 6.63444 hours remaining, 207.027344 MB of memory in use. ENERGY: 837000 621.7795 1891.8036 1866.3592 97.2884 -212466.0615 17889.6577 0.0000 0.0000 34633.4235 -155465.7496 299.8242 -190099.1731 -155368.2813 299.7540 -118.7203 -87.0162 563818.7301 -0.0366 -0.0856 PRESSURE: 838000 -4.71083 48.1636 -104.759 48.1639 133.414 -85.6808 -104.76 -85.6787 39.5435 GPRESSURE: 838000 8.426 -52.8519 -110.349 99.8454 236.666 -48.3263 -77.0428 -85.1448 14.8641 PRESSAVG: 838000 60.6058 -9.76299 -10.5922 -9.76296 -35.9892 3.36053 -10.5922 3.36053 2.37245 GPRESSAVG: 838000 60.5635 -10.1139 -10.4151 -9.40909 -36.061 3.52909 -10.7436 3.50549 2.40494 TIMING: 838000 CPU: 2200.5, 0.00259593/step Wall: 2200.5, 0.00259593/step, 6.60663 hours remaining, 207.230469 MB of memory in use. ENERGY: 838000 672.8118 1832.2440 1843.3151 89.8005 -213432.1365 18425.4514 0.0000 0.0000 34880.0356 -155688.4781 301.9591 -190568.5137 -155589.5135 299.3740 56.0821 86.6521 562106.3972 8.9964 8.9691 PRESSURE: 839000 108.443 44.2386 54.4659 44.2382 65.096 -46.7539 54.4651 -46.7515 219.083 GPRESSURE: 839000 124.971 3.25381 123.326 93.3242 93.1018 -32.6421 -18.4835 -100.655 249.02 PRESSAVG: 839000 4.88605 36.2116 -14.5792 36.2115 6.02801 -2.49321 -14.5792 -2.4932 -2.13455 GPRESSAVG: 839000 4.90475 36.2262 -14.3044 36.1919 5.73132 -2.59419 -14.277 -2.40331 -2.07142 TIMING: 839000 CPU: 2203.09, 0.00258761/step Wall: 2203.09, 0.00258761/step, 6.58474 hours remaining, 207.230469 MB of memory in use. ENERGY: 839000 629.7926 1890.1817 1867.5843 107.7253 -213239.1526 18359.7656 0.0000 0.0000 34390.8357 -155993.2674 297.7241 -190384.1031 -155899.3953 299.2787 130.8740 155.6974 561371.8604 2.9265 2.8549 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 840000 WRITING COORDINATES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 840000 -6.88635 55.9161 56.1219 55.9161 -38.6053 -17.5511 56.1217 -17.5525 89.1148 GPRESSURE: 840000 30.462 -31.0295 124.805 75.9153 17.9128 20.9974 -22.6052 -19.8977 100.055 PRESSAVG: 840000 -7.73325 -4.15017 1.91329 -4.15016 27.6427 6.48199 1.91336 6.48198 -22.7632 GPRESSAVG: 840000 -7.92949 -4.07651 1.4021 -4.35797 27.8239 6.379 2.09367 6.26785 -22.9563 TIMING: 840000 CPU: 2205.84, 0.0027563/step Wall: 2205.84, 0.0027563/step, 7.01326 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840000 647.7992 1932.0339 1859.9947 109.6655 -213266.6861 18200.9612 0.0000 0.0000 34597.9866 -155918.2450 299.5174 -190516.2316 -155823.4451 298.8301 14.5410 49.4766 561983.4160 -0.9512 -1.0206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 840000 LDB: ============= START OF LOAD BALANCING ============== 2209.99 LDB: ============== END OF LOAD BALANCING =============== 2209.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2210 LDB: ============= START OF LOAD BALANCING ============== 2210.26 LDB: Largest compute 5787 load 0.019499 is 16.2% of average load 0.120268 LDB: Average compute 0.001355 is 1.1% of average load 0.120268 LDB: TIME 2210.26 LOAD: AVG 0.120268 MAX 0.171091 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 2210.26 LOAD: AVG 0.120268 MAX 0.171091 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: TIME 2210.26 LOAD: AVG 0.120268 MAX 0.171091 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: ============== END OF LOAD BALANCING =============== 2210.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2210.27 PRESSURE: 841000 -5.99518 -90.7736 -3.69378 -90.7733 63.3144 148.327 -3.69293 148.329 193.738 GPRESSURE: 841000 51.2524 2.89351 -23.7678 -139.015 144.447 57.7901 17.8174 200.429 156.954 PRESSAVG: 841000 41.6964 11.2243 -34.9429 11.2242 -27.2473 -9.39445 -34.9429 -9.39443 7.73692 GPRESSAVG: 841000 41.7194 11.9165 -34.9346 10.8894 -27.3237 -9.48595 -35.3564 -9.26341 7.86456 TIMING: 841000 CPU: 2208.46, 0.00261428/step Wall: 2208.46, 0.00261428/step, 6.65117 hours remaining, 207.683594 MB of memory in use. ENERGY: 841000 667.5191 1859.7072 1828.7558 116.8158 -213177.9461 18224.3601 0.0000 0.0000 34502.9579 -155977.8302 298.6948 -190480.7881 -155881.2292 298.8565 83.6858 117.5510 560840.5422 7.3953 7.4201 PRESSURE: 842000 -325.779 -31.3049 38.3499 -31.3047 -33.9069 6.32864 38.3511 6.32914 -270.991 GPRESSURE: 842000 -383.878 -66.7024 41.6891 -99.9729 54.4419 51.3201 19.9689 3.58592 -207.951 PRESSAVG: 842000 9.73044 4.20264 -19.8422 4.20264 17.5122 -1.01976 -19.8422 -1.01976 -10.6538 GPRESSAVG: 842000 9.7961 3.65393 -19.9654 4.30703 17.1558 -1.04537 -19.827 -1.24784 -10.8201 TIMING: 842000 CPU: 2211.04, 0.00258351/step Wall: 2211.04, 0.00258351/step, 6.57217 hours remaining, 207.683594 MB of memory in use. ENERGY: 842000 675.2444 1879.8263 1837.8530 110.2150 -212858.8704 17821.7072 0.0000 0.0000 34624.9847 -155909.0398 299.7512 -190534.0245 -155815.2022 298.5987 -210.2257 -179.1292 562570.1766 5.5296 5.3773 PRESSURE: 843000 -65.971 104.985 112.941 104.985 -41.2 -24.7674 112.941 -24.7672 45.1249 GPRESSURE: 843000 -67.6578 157.003 133.322 130.217 43.6825 -17.4933 143.258 50.9248 69.0645 PRESSAVG: 843000 11.7359 -24.9712 1.73181 -24.9712 9.02364 1.15784 1.73183 1.15784 -4.76313 GPRESSAVG: 843000 11.7176 -24.5745 2.05821 -24.8573 9.14326 1.04958 2.26249 1.8374 -4.9051 TIMING: 843000 CPU: 2213.63, 0.00259219/step Wall: 2213.63, 0.00259219/step, 6.59352 hours remaining, 207.683594 MB of memory in use. ENERGY: 843000 627.5968 1879.9596 1895.0235 125.8929 -213196.8327 18210.4164 0.0000 0.0000 34517.1786 -155940.7649 298.8179 -190457.9435 -155851.0611 298.8129 -20.6820 15.0297 562063.8462 5.3321 5.3186 PRESSURE: 844000 -358.717 12.9206 104.593 12.9214 -65.2674 184.037 104.594 184.037 -105.151 GPRESSURE: 844000 -297.949 -4.25494 50.2309 -61.999 -44.9611 264.038 56.4509 99.1095 -83.713 PRESSAVG: 844000 -20.7681 -11.179 22.2738 -11.1791 13.0783 6.30893 22.2738 6.30896 -13.5473 GPRESSAVG: 844000 -20.8294 -11.3248 22.2341 -11.3912 13.0596 6.46342 21.9239 6.06747 -13.2801 TIMING: 844000 CPU: 2216.23, 0.00260063/step Wall: 2216.23, 0.00260063/step, 6.61428 hours remaining, 207.683594 MB of memory in use. ENERGY: 844000 648.2608 1937.2872 1832.2776 110.5743 -212680.3461 17873.5766 0.0000 0.0000 34214.0057 -156064.3640 296.1933 -190278.3697 -155975.4029 298.1716 -176.3784 -142.2078 563059.3682 -7.0790 -7.0166 LDB: ============= START OF LOAD BALANCING ============== 2220.38 LDB: ============== END OF LOAD BALANCING =============== 2220.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2220.38 LDB: ============= START OF LOAD BALANCING ============== 2220.65 LDB: Largest compute 5787 load 0.019737 is 16.4% of average load 0.120124 LDB: Average compute 0.001357 is 1.1% of average load 0.120124 LDB: TIME 2220.65 LOAD: AVG 0.120124 MAX 0.173307 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.941 MB LDB: TIME 2220.65 LOAD: AVG 0.120124 MAX 0.173307 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.941 MB LDB: TIME 2220.65 LOAD: AVG 0.120124 MAX 0.173307 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2220.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2220.66 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 845000 WRITING COORDINATES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 845000 177.828 -143.525 11.5245 -143.524 94.9361 132.861 11.5238 132.862 -14.2624 GPRESSURE: 845000 155.441 -120.495 -38.2784 -93.3271 156.509 133.163 -10.7246 148.37 45.1854 PRESSAVG: 845000 7.01121 5.10816 -10.4347 5.1082 3.88355 -10.8574 -10.4347 -10.8574 -0.366831 GPRESSAVG: 845000 7.13855 4.96273 -10.6052 5.04736 3.99856 -11.2516 -10.3633 -10.9198 -0.403 TIMING: 845000 CPU: 2218.87, 0.0026329/step Wall: 2218.87, 0.0026329/step, 6.69562 hours remaining, 206.789062 MB of memory in use. ENERGY: 845000 650.5537 1903.7413 1844.2506 104.5616 -212723.8270 17979.2098 0.0000 0.0000 34280.7007 -155960.8092 296.7707 -190241.5099 -155874.7213 298.6080 86.1673 119.0454 561912.9190 3.5093 3.5780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 845000 WRITING VELOCITIES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 846000 -135.979 29.2599 -184.895 29.2604 107.88 -40.1705 -184.897 -40.1698 -11.2655 GPRESSURE: 846000 -108.329 46.0679 -163.32 -40.8837 241.548 -59.1268 -37.7438 7.76667 -69.7953 PRESSAVG: 846000 -8.36827 1.97735 16.3463 1.97734 4.44473 29.3596 16.3463 29.3596 13.0069 GPRESSAVG: 846000 -8.19959 2.23057 17.0265 2.20619 4.14397 29.1739 16.3373 29.894 13.1203 TIMING: 846000 CPU: 2221.47, 0.00259912/step Wall: 2221.47, 0.00259912/step, 6.60897 hours remaining, 206.789062 MB of memory in use. ENERGY: 846000 629.4747 1838.7683 1857.0844 101.9236 -213084.7293 18234.4794 0.0000 0.0000 34813.8510 -155609.1479 301.3862 -190422.9989 -155510.7343 299.4409 -13.1215 21.1414 560930.0196 3.0278 3.0215 PRESSURE: 847000 65.1213 -133.212 -17.8505 -133.212 -95.5009 19.5445 -17.851 19.5444 -216.002 GPRESSURE: 847000 108.619 -187.673 -26.8877 -75.3099 -54.9189 9.73168 -57.7614 8.03978 -202.688 PRESSAVG: 847000 22.9067 -6.37382 -2.68676 -6.37383 1.54547 -28.1511 -2.68676 -28.1511 -37.3255 GPRESSAVG: 847000 22.9197 -6.49123 -2.98768 -6.57612 1.72008 -28.0638 -2.55599 -27.9929 -37.5824 TIMING: 847000 CPU: 2224.07, 0.00259837/step Wall: 2224.07, 0.00259837/step, 6.60636 hours remaining, 206.789062 MB of memory in use. ENERGY: 847000 658.6277 1852.0853 1852.6627 106.9071 -212754.5585 18078.0710 0.0000 0.0000 34631.8066 -155574.3981 299.8102 -190206.2047 -155479.7733 299.3685 -82.1273 -49.6625 562390.0028 -4.2911 -4.3142 PRESSURE: 848000 -174.739 71.2012 -61.6259 71.2007 113.959 12.2271 -61.625 12.2268 -83.0668 GPRESSURE: 848000 -126.348 -4.40465 -10.1696 101.84 110.827 40.109 -107.072 50.3729 -32.5765 PRESSAVG: 848000 9.46068 -18.4631 -18.5441 -18.4631 -11.1204 -8.92725 -18.5442 -8.92723 9.40904 GPRESSAVG: 848000 9.60136 -18.7041 -18.9144 -18.2081 -11.1188 -8.62431 -18.3379 -9.05069 9.59885 TIMING: 848000 CPU: 2226.67, 0.00260148/step Wall: 2226.67, 0.00260148/step, 6.61354 hours remaining, 206.789062 MB of memory in use. ENERGY: 848000 628.7427 1866.8040 1829.1041 99.9464 -212696.2189 18028.3801 0.0000 0.0000 34573.5814 -155669.6601 299.3062 -190243.2416 -155569.9108 299.8398 -47.9488 -16.0327 561666.2511 2.5831 2.6938 LDB: ============= START OF LOAD BALANCING ============== 2230.81 LDB: ============== END OF LOAD BALANCING =============== 2230.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2230.81 LDB: ============= START OF LOAD BALANCING ============== 2231.07 LDB: Largest compute 5787 load 0.018926 is 15.7% of average load 0.120195 LDB: Average compute 0.001355 is 1.1% of average load 0.120195 LDB: TIME 2231.07 LOAD: AVG 0.120195 MAX 0.17005 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.609 MB LDB: TIME 2231.07 LOAD: AVG 0.120195 MAX 0.17005 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: TIME 2231.07 LOAD: AVG 0.120195 MAX 0.17005 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2231.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2231.08 PRESSURE: 849000 -93.7965 48.9281 -61.1332 48.9291 -244.084 -21.9882 -61.1343 -21.9883 144.299 GPRESSURE: 849000 -94.5915 125.052 -77.391 34.6408 -142.785 -52.3256 4.51021 -118.928 142.621 PRESSAVG: 849000 -14.7166 34.0186 1.4134 34.0186 -12.3497 0.50909 1.41342 0.509092 42.4745 GPRESSAVG: 849000 -15.0645 34.2163 1.76229 33.5645 -12.0214 -0.0110137 0.94507 0.655468 42.6982 TIMING: 849000 CPU: 2229.27, 0.00260595/step Wall: 2229.27, 0.00260595/step, 6.62417 hours remaining, 207.683594 MB of memory in use. ENERGY: 849000 670.2083 1895.0767 1877.7199 101.6590 -212546.0440 17938.1068 0.0000 0.0000 34539.3479 -155523.9256 299.0098 -190063.2734 -155431.5855 299.3088 -64.5271 -31.5850 561171.1477 5.1361 5.2041 PRESSURE: 850000 -127.633 11.908 150.524 11.9083 -244.596 189.321 150.524 189.321 47.4338 GPRESSURE: 850000 -108.238 19.0838 47.9497 34.2782 -155.589 179.994 226.861 137.454 41.9873 PRESSAVG: 850000 -21.7629 -5.33826 -10.1477 -5.33825 26.2006 -0.946489 -10.1477 -0.946504 -15.213 GPRESSAVG: 850000 -21.6301 -5.38608 -9.96215 -4.92928 26.3356 -0.495522 -9.88016 -1.18977 -15.3286 TIMING: 850000 CPU: 2231.86, 0.00258775/step Wall: 2231.86, 0.00258775/step, 6.57719 hours remaining, 207.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850000 643.7305 1902.4764 1848.9820 108.7758 -212245.2072 17883.4598 0.0000 0.0000 34377.4252 -155480.3575 297.6080 -189857.7827 -155385.7695 299.9159 -108.2650 -73.9465 563299.3771 -3.5918 -3.5410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 850000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 850000 WRITING COORDINATES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 851000 -275.894 -8.13988 -42.0676 -8.13838 38.0438 17.0021 -42.0676 17.0015 -288.143 GPRESSURE: 851000 -220.797 -54.203 -58.1568 36.5461 41.4114 39.1513 -55.1879 22.5647 -234.777 PRESSAVG: 851000 -18.8026 -14.8807 -31.0482 -14.8806 0.046034 16.8164 -31.0482 16.8164 7.16295 GPRESSAVG: 851000 -19.0161 -14.9677 -31.2549 -14.7553 0.0854689 16.351 -30.8867 16.619 7.45108 TIMING: 851000 CPU: 2235.35, 0.00349148/step Wall: 2235.35, 0.00349148/step, 8.87322 hours remaining, 207.808594 MB of memory in use. ENERGY: 851000 653.0857 1881.6904 1839.4814 105.7672 -212019.9235 17831.8234 0.0000 0.0000 34456.7961 -155251.2792 298.2951 -189708.0753 -155157.6357 299.8007 -175.3312 -138.0541 564777.0434 -3.8645 -3.8265 PRESSURE: 852000 -43.2827 -98.7302 -14.9351 -98.7289 28.8062 -31.7045 -14.9352 -31.704 -270.779 GPRESSURE: 852000 2.70914 -66.9171 5.5758 -44.7966 3.01292 26.8595 -49.4856 -77.6317 -198.581 PRESSAVG: 852000 14.3632 -29.6984 6.47548 -29.6984 19.0972 29.9055 6.4755 29.9054 -20.4661 GPRESSAVG: 852000 14.4267 -29.7878 6.53714 -29.7981 19.2546 29.639 6.83864 29.9247 -20.7296 TIMING: 852000 CPU: 2237.94, 0.00258723/step Wall: 2237.94, 0.00258723/step, 6.57443 hours remaining, 207.808594 MB of memory in use. ENERGY: 852000 655.0334 1841.3277 1847.5590 112.7582 -212880.3272 18081.2765 0.0000 0.0000 34611.9225 -155730.4500 299.6381 -190342.3724 -155636.3487 300.3414 -95.0851 -64.2863 562675.3953 4.3314 4.3172 LDB: ============= START OF LOAD BALANCING ============== 2242.08 LDB: ============== END OF LOAD BALANCING =============== 2242.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2242.08 LDB: ============= START OF LOAD BALANCING ============== 2242.34 LDB: Largest compute 5787 load 0.019515 is 16.2% of average load 0.120225 LDB: Average compute 0.001361 is 1.1% of average load 0.120225 LDB: TIME 2242.35 LOAD: AVG 0.120225 MAX 0.173716 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 2242.35 LOAD: AVG 0.120225 MAX 0.173716 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: TIME 2242.35 LOAD: AVG 0.120225 MAX 0.173716 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: ============== END OF LOAD BALANCING =============== 2242.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2242.35 PRESSURE: 853000 -183.252 11.7095 33.6236 11.7104 -136.797 -14.8832 33.6241 -14.8835 13.4716 GPRESSURE: 853000 -140.95 -49.1948 -24.0508 87.2919 -159.116 41.6881 73.6535 -46.4531 76.639 PRESSAVG: 853000 5.3096 -22.5204 -12.3399 -22.5204 4.43264 5.54206 -12.3399 5.54203 -9.88445 GPRESSAVG: 853000 5.24874 -22.217 -12.06 -23.1593 4.45782 6.05405 -12.789 5.58611 -9.92183 TIMING: 853000 CPU: 2240.55, 0.00260816/step Wall: 2240.55, 0.00260816/step, 6.62691 hours remaining, 208.003906 MB of memory in use. ENERGY: 853000 636.3403 1872.5352 1879.2131 118.6344 -212951.7350 18132.3218 0.0000 0.0000 34591.9741 -155720.7161 299.4654 -190312.6902 -155630.3374 299.7440 -102.1927 -74.4758 561617.1565 -0.0474 -0.0718 PRESSURE: 854000 -178.05 -44.4767 2.24685 -44.4758 81.2417 175.682 2.24783 175.682 87.9383 GPRESSURE: 854000 -121.444 -7.37027 -34.2157 -108.713 129.757 112.972 51.0666 205.506 71.452 PRESSAVG: 854000 14.0355 8.80129 -23.3061 8.8013 -8.4055 3.24412 -23.3061 3.24413 -5.80517 GPRESSAVG: 854000 14.258 8.80874 -23.5297 8.8255 -8.34701 2.66505 -23.3068 2.76811 -6.07796 TIMING: 854000 CPU: 2243.14, 0.00259291/step Wall: 2243.14, 0.00259291/step, 6.58743 hours remaining, 208.003906 MB of memory in use. ENERGY: 854000 669.5722 1906.5762 1839.6986 107.1597 -213122.8636 18277.1217 0.0000 0.0000 34593.5699 -155729.1653 299.4792 -190322.7352 -155627.4984 299.4817 -2.9567 26.5885 562130.2936 -0.0584 -0.0557 PRESSURE: 855000 -197.076 -7.94809 -57.3426 -7.94855 -205.291 -39.6691 -57.3425 -39.6702 -323.056 GPRESSURE: 855000 -189.439 17.0433 31.6368 -34.0109 -168.506 -13.123 -67.0697 -44.3968 -267.246 PRESSAVG: 855000 -26.9457 6.48849 17.8212 6.48852 12.1392 -9.90384 17.8213 -9.90383 26.4753 GPRESSAVG: 855000 -26.9527 6.19349 17.8307 6.90641 11.9267 -10.4194 17.9412 -9.50636 27.0978 TIMING: 855000 CPU: 2245.73, 0.00259119/step Wall: 2245.73, 0.00259119/step, 6.58235 hours remaining, 208.003906 MB of memory in use. ENERGY: 855000 637.5813 1901.4933 1874.2469 101.0706 -212695.6332 17926.6918 0.0000 0.0000 34408.0999 -155846.4495 297.8736 -190254.5494 -155758.1023 299.8318 -241.8079 -208.3969 562286.9724 3.8896 4.0239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 855000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 855000 WRITING COORDINATES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 856000 -21.7484 7.63273 7.02891 7.63234 -195.145 -21.9031 7.02942 -21.902 112.81 GPRESSURE: 856000 0.0471538 -24.0979 90.3544 52.3275 -114.602 79.2509 -1.09509 -74.4953 120.19 PRESSAVG: 856000 17.7206 17.8679 16.6052 17.868 -38.8309 -7.73071 16.6053 -7.73072 1.75242 GPRESSAVG: 856000 17.8306 17.9363 16.6969 17.9688 -38.673 -7.02689 16.8624 -7.80843 1.55648 TIMING: 856000 CPU: 2248.39, 0.00265635/step Wall: 2248.39, 0.00265635/step, 6.74714 hours remaining, 208.003906 MB of memory in use. ENERGY: 856000 646.2687 1915.6987 1864.7817 106.7888 -213423.8129 18291.1251 0.0000 0.0000 34701.4373 -155897.7126 300.4130 -190599.1499 -155801.1720 298.4656 -34.6943 1.8782 561605.8133 -6.4526 -6.4287 LDB: ============= START OF LOAD BALANCING ============== 2252.53 LDB: ============== END OF LOAD BALANCING =============== 2252.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2252.53 LDB: ============= START OF LOAD BALANCING ============== 2252.79 LDB: Largest compute 5787 load 0.018954 is 15.8% of average load 0.120133 LDB: Average compute 0.001358 is 1.1% of average load 0.120133 LDB: TIME 2252.8 LOAD: AVG 0.120133 MAX 0.172516 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 2252.8 LOAD: AVG 0.120133 MAX 0.172516 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 2252.8 LOAD: AVG 0.120133 MAX 0.172516 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2252.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2252.8 PRESSURE: 857000 -9.42627 -27.9272 70.4549 -27.9274 -169.866 66.3611 70.4545 66.3608 -195.777 GPRESSURE: 857000 38.4756 -78.8183 26.5732 -58.1742 -155.96 20.855 100.713 104.062 -153.429 PRESSAVG: 857000 -10.1745 -18.827 -4.88344 -18.827 -1.77646 -15.637 -4.88345 -15.637 4.29207 GPRESSAVG: 857000 -10.3335 -18.8509 -4.76991 -19.2221 -1.64864 -15.8359 -5.06823 -15.9364 4.5083 TIMING: 857000 CPU: 2251, 0.00260952/step Wall: 2251, 0.00260952/step, 6.62745 hours remaining, 206.960938 MB of memory in use. ENERGY: 857000 654.4303 1853.9827 1871.9451 102.7578 -213030.4179 17958.5469 0.0000 0.0000 34491.0631 -156097.6919 298.5918 -190588.7550 -156004.0369 298.5175 -125.0231 -90.3044 562061.2865 -2.5529 -2.4913 PRESSURE: 858000 99.045 -33.0713 125.521 -33.0709 -12.6714 -110.748 125.52 -110.749 -50.4774 GPRESSURE: 858000 135.362 -42.8667 109.58 -64.263 32.1095 -81.413 103.92 -133.166 -31.5442 PRESSAVG: 858000 15.8136 -9.35198 16.4173 -9.35199 22.3963 -21.9748 16.4173 -21.9748 -35.2358 GPRESSAVG: 858000 16.056 -9.2562 16.5717 -9.34283 22.3557 -21.8315 16.127 -22.2439 -35.3589 TIMING: 858000 CPU: 2253.59, 0.00259332/step Wall: 2253.59, 0.00259332/step, 6.5856 hours remaining, 206.960938 MB of memory in use. ENERGY: 858000 614.2868 1880.6517 1822.6529 94.6822 -212904.0366 17991.5044 0.0000 0.0000 34414.6461 -156085.6126 297.9302 -190500.2587 -155995.7905 298.3952 11.9654 45.3093 559703.6873 0.9914 1.0176 PRESSURE: 859000 -12.8379 148.524 -6.75643 148.525 113.3 -26.2528 -6.75563 -26.2514 281.061 GPRESSURE: 859000 31.149 93.3441 -7.5405 196.195 140.746 -50.9182 13.0647 14.6437 326.313 PRESSAVG: 859000 12.6029 -29.7003 8.91231 -29.7003 -38.5404 2.15523 8.91233 2.15525 21.904 GPRESSAVG: 859000 12.7214 -29.7888 8.46426 -29.5537 -38.5321 2.06467 9.02393 2.33348 21.8407 TIMING: 859000 CPU: 2256.18, 0.00259176/step Wall: 2256.18, 0.00259176/step, 6.5809 hours remaining, 206.960938 MB of memory in use. ENERGY: 859000 637.7955 1882.6626 1833.9107 93.5037 -213150.6575 18246.6647 0.0000 0.0000 34478.3477 -155977.7725 298.4817 -190456.1202 -155882.1493 298.4899 127.1744 166.0694 559805.1445 -1.3445 -1.3234 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 860000 WRITING COORDINATES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 860000 -135.13 -32.101 -154.76 -32.0997 -26.186 -52.9005 -154.76 -52.9008 266.383 GPRESSURE: 860000 -95.889 -2.37198 -103.786 -32.2872 47.8989 -51.4019 -140.676 -43.0534 249.146 PRESSAVG: 860000 -40.6947 1.10905 5.10362 1.10905 30.8505 -21.4446 5.10365 -21.4446 12.3957 GPRESSAVG: 860000 -41.0416 1.20545 5.39599 1.03605 31.0735 -21.9326 4.79384 -21.3929 12.6829 TIMING: 860000 CPU: 2258.79, 0.00261248/step Wall: 2258.79, 0.00261248/step, 6.63279 hours remaining, 206.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860000 626.5129 1855.1717 1829.2031 105.5536 -213209.1679 18383.5394 0.0000 0.0000 34442.5422 -155966.6450 298.1717 -190409.1872 -155875.3554 298.6067 35.0223 67.0519 562823.2729 0.8505 0.9049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 860000 LDB: ============= START OF LOAD BALANCING ============== 2262.94 LDB: ============== END OF LOAD BALANCING =============== 2262.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2262.94 LDB: ============= START OF LOAD BALANCING ============== 2263.2 LDB: Largest compute 5787 load 0.021086 is 17.5% of average load 0.120171 LDB: Average compute 0.001362 is 1.1% of average load 0.120171 LDB: TIME 2263.2 LOAD: AVG 0.120171 MAX 0.172364 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.41 MB LDB: TIME 2263.2 LOAD: AVG 0.120171 MAX 0.172364 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: TIME 2263.2 LOAD: AVG 0.120171 MAX 0.172364 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: ============== END OF LOAD BALANCING =============== 2263.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2263.21 PRESSURE: 861000 164.871 -3.85702 108.776 -3.85682 10.0678 -70.4326 108.776 -70.4331 40.4922 GPRESSURE: 861000 241.716 2.92575 147.852 43.4056 43.2533 -85.2175 90.8357 -108.793 27.679 PRESSAVG: 861000 7.85541 -6.6387 -1.24252 -6.6387 12.9942 -4.83818 -1.24256 -4.83817 -8.80428 GPRESSAVG: 861000 8.39668 -6.53993 -1.4203 -7.1462 12.4788 -5.02603 -1.04364 -4.96141 -8.89709 TIMING: 861000 CPU: 2261.4, 0.00260807/step Wall: 2261.4, 0.00260807/step, 6.62087 hours remaining, 206.898438 MB of memory in use. ENERGY: 861000 608.2816 1900.2448 1868.9931 118.0787 -213366.5528 18306.9475 0.0000 0.0000 34466.8626 -156097.1445 298.3823 -190564.0070 -155997.2937 298.6676 71.8102 104.2163 561458.9532 4.0151 3.9928 PRESSURE: 862000 57.4649 -36.5503 59.9006 -36.5505 -143.477 -69.6325 59.9007 -69.6332 -297.043 GPRESSURE: 862000 91.3176 2.54806 -27.9939 -94.8139 -85.5205 -26.0644 47.9934 -23.6799 -282.51 PRESSAVG: 862000 7.85897 21.0375 5.91178 21.0375 -52.3803 -18.8927 5.91179 -18.8927 34.7691 GPRESSAVG: 862000 7.62308 20.175 5.60682 21.6422 -51.8992 -19.0371 6.15409 -18.6246 34.524 TIMING: 862000 CPU: 2264, 0.0025965/step Wall: 2264, 0.0025965/step, 6.59078 hours remaining, 206.898438 MB of memory in use. ENERGY: 862000 640.3225 1896.3584 1879.1251 109.9196 -212738.8971 17929.5785 0.0000 0.0000 34358.0181 -155925.5749 297.4400 -190283.5930 -155835.2584 298.6495 -127.6849 -92.2377 561989.1151 -3.2508 -3.2507 PRESSURE: 863000 -227.21 -83.1752 -148.291 -83.176 -82.0528 -32.0153 -148.291 -32.0155 -194.055 GPRESSURE: 863000 -200.355 -86.9236 -142.538 -65.4048 -26.0877 -13.5284 -163.87 -67.2088 -176.364 PRESSAVG: 863000 -32.2034 8.01321 -28.9909 8.01318 34.4427 -10.4373 -28.9909 -10.4373 -12.1426 GPRESSAVG: 863000 -32.2018 8.7868 -28.5814 7.55554 34.3123 -10.4268 -29.5768 -10.5022 -12.1323 TIMING: 863000 CPU: 2266.6, 0.0026007/step Wall: 2266.6, 0.0026007/step, 6.60072 hours remaining, 206.898438 MB of memory in use. ENERGY: 863000 665.2384 1863.4312 1836.7464 108.1630 -213105.1556 18044.8809 0.0000 0.0000 34627.8379 -155958.8577 299.7759 -190586.6956 -155861.3997 298.7407 -167.7724 -134.2687 563572.4417 -3.3011 -3.3406 PRESSURE: 864000 -62.0942 21.5357 8.34032 21.5351 35.6331 78.4967 8.34052 78.4954 129.444 GPRESSURE: 864000 -51.499 39.5154 90.0639 -41.9026 93.3538 79.955 -11.1709 49.1968 163.232 PRESSAVG: 864000 -4.97709 -22.7856 -33.5784 -22.7856 -7.45109 36.1303 -33.5784 36.1303 19.4913 GPRESSAVG: 864000 -5.09612 -23.2468 -33.611 -23.0499 -7.3911 36.5185 -33.7386 35.9457 19.7429 TIMING: 864000 CPU: 2269.2, 0.00259659/step Wall: 2269.2, 0.00259659/step, 6.58957 hours remaining, 206.898438 MB of memory in use. ENERGY: 864000 658.6679 1917.2773 1840.5072 111.0422 -213436.5274 18365.6042 0.0000 0.0000 34647.5278 -155895.9008 299.9463 -190543.4286 -155804.6848 298.9969 34.3277 68.3622 561997.9321 2.3544 2.4186 LDB: ============= START OF LOAD BALANCING ============== 2273.34 LDB: ============== END OF LOAD BALANCING =============== 2273.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2273.34 LDB: ============= START OF LOAD BALANCING ============== 2273.6 LDB: Largest compute 5787 load 0.021355 is 17.8% of average load 0.120179 LDB: Average compute 0.001363 is 1.1% of average load 0.120179 LDB: TIME 2273.6 LOAD: AVG 0.120179 MAX 0.174454 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.156 MB LDB: TIME 2273.6 LOAD: AVG 0.120179 MAX 0.174454 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: TIME 2273.6 LOAD: AVG 0.120179 MAX 0.174454 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2273.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2273.61 PRESSURE: 865000 75.6432 -137.399 35.3301 -137.4 92.1313 -136.655 35.3309 -136.654 46.8138 GPRESSURE: 865000 169.085 -139.49 -26.6824 -171.499 150.317 -199.036 53.1008 -13.1131 0.114755 PRESSAVG: 865000 -14.6465 1.57577 14.6772 1.57579 -0.167115 -8.07642 14.6772 -8.07644 19.3025 GPRESSAVG: 865000 -14.4111 1.63258 14.1648 1.92705 -0.130181 -8.2029 15.4397 -8.43538 19.1663 TIMING: 865000 CPU: 2271.81, 0.0026098/step Wall: 2271.81, 0.0026098/step, 6.62238 hours remaining, 207.429688 MB of memory in use. ENERGY: 865000 617.0029 1927.3605 1856.1296 115.6226 -213335.0259 18324.8619 0.0000 0.0000 34563.2285 -155930.8198 299.2165 -190494.0483 -155840.2846 298.7450 71.5294 106.5056 561926.0130 1.4963 1.5417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 865000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 865000 WRITING COORDINATES TO RESTART FILE AT STEP 865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 866000 -6.60517 -89.9764 217.4 -89.9775 -244.979 138.554 217.4 138.554 -346.401 GPRESSURE: 866000 5.92126 -100.028 238.24 -65.6857 -238.844 224.685 169.955 147.313 -271.352 PRESSAVG: 866000 18.9559 5.35291 -9.91685 5.35289 2.53835 5.14612 -9.9168 5.14611 -26.3447 GPRESSAVG: 866000 18.9671 5.08703 -9.64678 5.49473 2.26317 5.55957 -9.69317 5.15239 -26.2804 TIMING: 866000 CPU: 2274.49, 0.00268597/step Wall: 2274.49, 0.00268597/step, 6.81489 hours remaining, 207.628906 MB of memory in use. ENERGY: 866000 655.6118 1882.4804 1841.4245 101.9219 -212775.1200 17852.9889 0.0000 0.0000 34353.1942 -156087.4982 297.3982 -190440.6924 -155987.9172 299.0194 -199.3285 -168.0916 562140.8230 -1.6168 -1.6834 PRESSURE: 867000 -290.93 54.9452 37.5952 54.9443 -71.4127 -43.5191 37.5959 -43.5176 24.5469 GPRESSURE: 867000 -257.971 93.9543 141.057 104.153 -6.88645 -4.16133 -15.285 6.14698 22.432 PRESSAVG: 867000 -7.93258 7.60308 30.5307 7.60307 5.46323 6.28231 30.5307 6.28231 -16.731 GPRESSAVG: 867000 -7.92895 7.83085 30.7569 7.54217 5.66562 6.34309 30.1637 6.17939 -17.1128 TIMING: 867000 CPU: 2277.09, 0.00259519/step Wall: 2277.09, 0.00259519/step, 6.58386 hours remaining, 207.628906 MB of memory in use. ENERGY: 867000 629.3170 1883.1224 1834.0540 96.8782 -212859.5503 18076.0092 0.0000 0.0000 34377.5650 -155962.6044 297.6092 -190340.1694 -155874.6295 298.9201 -112.5986 -80.8085 561547.7676 -6.4001 -6.4587 PRESSURE: 868000 279.55 77.4887 -171.683 77.4872 260.373 19.5164 -171.683 19.5164 252.748 GPRESSURE: 868000 292.064 50.5545 -167.412 97.6019 306.229 -16.0513 -218.307 45.2229 285.556 PRESSAVG: 868000 -20.1844 25.5011 4.6601 25.5011 25.8542 40.0102 4.6601 40.0102 -6.61184 GPRESSAVG: 868000 -20.285 25.4088 4.77139 25.384 25.8352 39.7897 4.61669 39.7374 -6.62718 TIMING: 868000 CPU: 2279.68, 0.00259355/step Wall: 2279.68, 0.00259355/step, 6.57896 hours remaining, 207.628906 MB of memory in use. ENERGY: 868000 613.0003 1852.5264 1850.8769 107.7341 -213706.0558 18531.7444 0.0000 0.0000 34665.6716 -156084.5021 300.1034 -190750.1737 -155993.9190 297.9329 264.2237 294.6164 561277.3464 -0.3140 -0.3590 LDB: ============= START OF LOAD BALANCING ============== 2283.82 LDB: ============== END OF LOAD BALANCING =============== 2283.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2283.83 LDB: ============= START OF LOAD BALANCING ============== 2284.09 LDB: Largest compute 5787 load 0.020483 is 17.0% of average load 0.120169 LDB: Average compute 0.001367 is 1.1% of average load 0.120169 LDB: TIME 2284.09 LOAD: AVG 0.120169 MAX 0.172046 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 2284.09 LOAD: AVG 0.120169 MAX 0.172046 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 2284.09 LOAD: AVG 0.120169 MAX 0.172046 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: ============== END OF LOAD BALANCING =============== 2284.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2284.1 PRESSURE: 869000 38.2891 19.0926 -54.3589 19.0929 -121.331 194.842 -54.3586 194.842 2.1937 GPRESSURE: 869000 95.4314 -56.423 -15.9043 51.6683 -151.616 218.58 -27.5632 144.015 66.5652 PRESSAVG: 869000 1.7784 -11.4345 -1.36972 -11.4345 -16.8805 7.25074 -1.36976 7.25072 9.22714 GPRESSAVG: 869000 1.62361 -11.6698 -1.34701 -10.9367 -16.9445 7.41694 -1.04656 7.34844 9.44594 TIMING: 869000 CPU: 2282.29, 0.00260622/step Wall: 2282.29, 0.00260622/step, 6.6104 hours remaining, 209.222656 MB of memory in use. ENERGY: 869000 627.2780 1832.6829 1818.4401 108.3669 -213377.7135 18249.3509 0.0000 0.0000 34578.1932 -156163.4014 299.3461 -190741.5946 -156071.5931 298.4472 -26.9493 3.4601 563135.0289 -1.9583 -1.9583 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 870000 WRITING COORDINATES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 870000 -114.578 -47.5407 26.8673 -47.5417 -259.942 3.05684 26.8678 3.05671 27.0859 GPRESSURE: 870000 -4.61747 -68.5437 -12.3884 -20.2431 -244.601 8.82301 72.4603 -67.8866 5.03507 PRESSAVG: 870000 6.21592 33.5464 24.087 33.5464 -5.23546 5.23503 24.087 5.23505 -18.2472 GPRESSAVG: 870000 6.17642 33.7597 23.9513 33.2793 -5.14664 5.12825 24.1612 5.52697 -18.456 TIMING: 870000 CPU: 2284.96, 0.00266976/step Wall: 2284.96, 0.00266976/step, 6.7708 hours remaining, 209.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870000 629.1136 1918.9909 1844.0499 95.0474 -212861.1793 18088.7172 0.0000 0.0000 34582.2230 -155703.0373 299.3810 -190285.2603 -155608.6870 299.3739 -115.8115 -81.3946 562676.9782 -5.7556 -5.8087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 870000 PRESSURE: 871000 172.63 -58.1697 -14.4739 -58.1708 186.003 15.8484 -14.4741 15.8483 64.6485 GPRESSURE: 871000 196.738 -73.1797 -46.442 -91.0187 189.371 59.9697 -16.0557 -47.5217 142.937 PRESSAVG: 871000 -7.80106 -23.5681 4.88995 -23.5681 34.5366 -13.4672 4.88993 -13.4672 -8.59115 GPRESSAVG: 871000 -7.79319 -23.4414 5.15322 -24.2171 34.3083 -13.7276 4.89184 -13.0914 -8.26429 TIMING: 871000 CPU: 2287.56, 0.00260765/step Wall: 2287.56, 0.00260765/step, 6.61256 hours remaining, 209.417969 MB of memory in use. ENERGY: 871000 618.8190 1911.4211 1865.3728 110.1841 -213058.1046 18249.5382 0.0000 0.0000 34766.6571 -155536.1121 300.9776 -190302.7693 -155438.4579 299.7077 141.0938 176.3487 561756.2516 6.0481 6.0836 PRESSURE: 872000 -35.3299 -34.7509 -116.624 -34.7507 147.824 36.5043 -116.624 36.5059 31.8302 GPRESSURE: 872000 41.3276 -62.011 -70.4142 -68.5218 159.296 -16.1142 -137.695 -44.8259 52.461 PRESSAVG: 872000 -7.35079 -5.08596 -30.7957 -5.08595 21.7274 -28.9049 -30.7957 -28.9049 -8.38588 GPRESSAVG: 872000 -7.13588 -5.05968 -31.2252 -4.77107 21.603 -28.6954 -30.6875 -29.3775 -8.44438 TIMING: 872000 CPU: 2290.17, 0.00260582/step Wall: 2290.17, 0.00260582/step, 6.6072 hours remaining, 209.417969 MB of memory in use. ENERGY: 872000 613.4358 1860.9119 1839.0581 97.9547 -212574.9507 18004.7834 0.0000 0.0000 34571.0999 -155587.7068 299.2847 -190158.8067 -155501.5934 299.2698 48.1080 84.3616 561600.8100 1.9969 2.0076 LDB: ============= START OF LOAD BALANCING ============== 2294.31 LDB: ============== END OF LOAD BALANCING =============== 2294.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2294.32 LDB: ============= START OF LOAD BALANCING ============== 2294.58 LDB: Largest compute 5787 load 0.020482 is 17.0% of average load 0.120205 LDB: Average compute 0.001366 is 1.1% of average load 0.120205 LDB: TIME 2294.58 LOAD: AVG 0.120205 MAX 0.171449 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.32 MB LDB: TIME 2294.58 LOAD: AVG 0.120205 MAX 0.171449 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.32 MB LDB: TIME 2294.58 LOAD: AVG 0.120205 MAX 0.171449 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2294.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2294.59 PRESSURE: 873000 53.2596 -58.7073 -30.9283 -58.7073 -154.49 -72.4751 -30.9279 -72.4754 -200.649 GPRESSURE: 873000 59.2746 -82.346 -79.6136 -96.8718 -96.9202 -133.408 -54.5544 -84.2492 -162.114 PRESSAVG: 873000 13.7347 20.4168 21.0008 20.4168 -13.0944 -23.9147 21.0008 -23.9147 0.861401 GPRESSAVG: 873000 13.6952 20.6864 20.5769 20.2938 -12.6984 -23.9663 20.7899 -24.0045 0.751182 TIMING: 873000 CPU: 2292.78, 0.00260878/step Wall: 2292.78, 0.00260878/step, 6.61399 hours remaining, 207.234375 MB of memory in use. ENERGY: 873000 656.4921 1872.5109 1850.1272 106.3613 -212624.3786 18090.2654 0.0000 0.0000 34627.0239 -155421.5978 299.7688 -190048.6217 -155322.1326 299.7876 -100.6264 -66.5866 562380.3938 0.5006 0.5827 PRESSURE: 874000 102.969 56.606 46.5276 56.6064 -124.013 -77.5924 46.528 -77.5924 -173.765 GPRESSURE: 874000 114.341 105.357 -1.64829 90.2839 -82.5831 -5.74016 36.7184 -44.8051 -116.098 PRESSAVG: 874000 33.8554 9.8127 6.01102 9.81271 -4.57298 -42.2812 6.01103 -42.2813 -8.31448 GPRESSAVG: 874000 33.8168 9.21685 6.57127 9.99823 -4.74434 -42.1924 6.03281 -42.4749 -7.98467 TIMING: 874000 CPU: 2295.37, 0.00259406/step Wall: 2295.37, 0.00259406/step, 6.57594 hours remaining, 207.234375 MB of memory in use. ENERGY: 874000 617.7859 1846.2079 1864.8123 106.5227 -212865.7774 18204.9036 0.0000 0.0000 34591.1372 -155634.4079 299.4581 -190225.5451 -155540.3268 299.9079 -64.9362 -28.1135 563096.5333 6.9893 7.0293 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 875000 WRITING COORDINATES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 875000 -94.6126 176.959 78.7564 176.96 159.502 -20.874 78.7562 -20.8735 -10.6299 GPRESSURE: 875000 -18.9007 118.023 81.5867 167.855 159.502 -37.8805 130.444 -54.6675 20.1485 PRESSAVG: 875000 36.2916 -0.398979 -19.5553 -0.398975 3.93975 -10.2952 -19.5553 -10.2952 -35.1276 GPRESSAVG: 875000 36.1444 -0.436248 -19.6077 -0.26809 4.32614 -10.4419 -19.2215 -10.0456 -35.2069 TIMING: 875000 CPU: 2298.01, 0.00263779/step Wall: 2298.01, 0.00263779/step, 6.68607 hours remaining, 207.234375 MB of memory in use. ENERGY: 875000 636.8073 1898.0916 1855.0865 93.7189 -212896.3341 18044.4812 0.0000 0.0000 34691.2236 -155676.9249 300.3246 -190368.1485 -155577.4914 299.5469 18.0865 53.5833 560872.0595 1.7012 1.7545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 875000 PRESSURE: 876000 309.957 118.994 80.374 118.994 -157.243 -2.52323 80.3742 -2.52339 145.27 GPRESSURE: 876000 349.257 163.178 -52.9842 117.408 -102.511 30.3974 122.349 -78.4368 157.775 PRESSAVG: 876000 -24.0123 23.1245 -10.3059 23.1245 28.5047 -11.7837 -10.3059 -11.7837 -6.389 GPRESSAVG: 876000 -24.0504 23.6176 -9.96086 23.0166 28.5407 -11.7071 -10.6816 -12.188 -6.46009 TIMING: 876000 CPU: 2300.61, 0.0025999/step Wall: 2300.61, 0.0025999/step, 6.58929 hours remaining, 207.234375 MB of memory in use. ENERGY: 876000 647.3606 1810.4286 1867.3891 110.1714 -213233.3181 18471.8148 0.0000 0.0000 34608.9707 -155717.1828 299.6125 -190326.1535 -155625.0834 299.3579 99.3283 134.8405 562964.6654 -0.6322 -0.6566 LDB: ============= START OF LOAD BALANCING ============== 2304.75 LDB: ============== END OF LOAD BALANCING =============== 2304.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2304.76 LDB: ============= START OF LOAD BALANCING ============== 2305.02 LDB: Largest compute 5787 load 0.020875 is 17.4% of average load 0.120165 LDB: Average compute 0.001363 is 1.1% of average load 0.120165 LDB: TIME 2305.02 LOAD: AVG 0.120165 MAX 0.173383 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.148 MB LDB: TIME 2305.02 LOAD: AVG 0.120165 MAX 0.173383 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.148 MB LDB: TIME 2305.02 LOAD: AVG 0.120165 MAX 0.173383 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.148 MB LDB: ============== END OF LOAD BALANCING =============== 2305.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2305.03 PRESSURE: 877000 -37.346 16.5896 67.2764 16.5904 -85.6212 75.4433 67.277 75.4414 -84.1064 GPRESSURE: 877000 -15.1162 60.8438 126.804 -1.5263 -40.1247 105.762 116.853 110.238 -56.3627 PRESSAVG: 877000 2.08838 6.61385 8.30719 6.61384 -0.583487 7.08332 8.30718 7.08336 0.413539 GPRESSAVG: 877000 2.40719 6.25613 8.22184 6.88977 -1.07217 7.02681 8.67197 7.54491 0.484596 TIMING: 877000 CPU: 2303.22, 0.00260727/step Wall: 2303.22, 0.00260727/step, 6.60726 hours remaining, 207.683594 MB of memory in use. ENERGY: 877000 647.5202 1891.5903 1852.3457 101.9548 -212778.7990 18185.2750 0.0000 0.0000 34609.5314 -155490.5816 299.6174 -190100.1130 -155394.0700 298.9689 -69.0245 -37.2012 562991.8080 0.6395 0.6065 PRESSURE: 878000 -79.3747 173.907 5.52106 173.907 585.983 -143.563 5.52173 -143.563 61.9059 GPRESSURE: 878000 -46.4805 255.621 131.052 84.094 630.057 -151.746 -125.042 -172.986 77.9795 PRESSAVG: 878000 -23.8255 -9.99581 -21.0856 -9.99581 42.0942 -26.2341 -21.0856 -26.2341 -6.53399 GPRESSAVG: 878000 -23.8897 -9.67649 -20.5131 -10.4301 42.294 -26.0714 -21.8263 -26.3925 -6.56953 TIMING: 878000 CPU: 2305.81, 0.00259616/step Wall: 2305.81, 0.00259616/step, 6.57839 hours remaining, 207.683594 MB of memory in use. ENERGY: 878000 624.1579 1899.9200 1841.7659 105.0016 -212977.9034 18301.2806 0.0000 0.0000 34501.5595 -155704.2179 298.6827 -190205.7774 -155612.6529 299.4872 189.5048 220.5187 561656.9585 3.9116 3.9449 PRESSURE: 879000 79.5928 30.7061 24.1784 30.7073 111.538 -217.038 24.1775 -217.04 81.6662 GPRESSURE: 879000 98.6894 15.7644 59.5929 33.5168 169.83 -181.234 4.63647 -179.831 111.282 PRESSAVG: 879000 -3.77397 -6.36094 3.24756 -6.36092 37.5675 -2.59738 3.24757 -2.59741 -39.2815 GPRESSAVG: 879000 -3.88128 -6.65896 2.81978 -6.35756 37.4917 -2.68677 3.73535 -2.54702 -39.3473 TIMING: 879000 CPU: 2308.42, 0.002603/step Wall: 2308.42, 0.002603/step, 6.59498 hours remaining, 207.683594 MB of memory in use. ENERGY: 879000 628.3756 1808.3650 1863.3633 100.1765 -213130.1071 18397.6071 0.0000 0.0000 34691.1868 -155641.0329 300.3243 -190332.2197 -155541.9671 299.4823 90.9324 126.6006 561527.8651 -1.8293 -1.9123 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 880000 WRITING COORDINATES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 880000 -147.051 227.036 7.10228 227.036 -149.287 9.53214 7.1009 9.53191 -188.129 GPRESSURE: 880000 -70.7135 170.565 -11.0913 336.827 -160.08 -20.0385 28.6876 35.981 -144.729 PRESSAVG: 880000 -0.760534 6.73608 -19.3109 6.73607 30.7551 -18.5842 -19.3108 -18.5842 -21.1483 GPRESSAVG: 880000 -0.581459 6.76992 -19.8484 7.3599 30.6001 -18.4164 -19.4693 -18.6009 -21.3145 TIMING: 880000 CPU: 2311.09, 0.0026711/step Wall: 2311.09, 0.0026711/step, 6.7668 hours remaining, 207.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880000 649.9747 1855.3111 1863.6502 110.0236 -212695.3853 17975.3975 0.0000 0.0000 34562.5705 -155678.4578 299.2108 -190241.0283 -155583.4881 299.6756 -161.4889 -125.1739 562318.1361 2.9488 2.9014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 880000 LDB: ============= START OF LOAD BALANCING ============== 2315.23 LDB: ============== END OF LOAD BALANCING =============== 2315.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2315.24 LDB: ============= START OF LOAD BALANCING ============== 2315.49 LDB: Largest compute 5787 load 0.020275 is 16.9% of average load 0.120230 LDB: Average compute 0.001359 is 1.1% of average load 0.120230 LDB: TIME 2315.5 LOAD: AVG 0.12023 MAX 0.172639 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 2315.5 LOAD: AVG 0.12023 MAX 0.172639 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: TIME 2315.5 LOAD: AVG 0.12023 MAX 0.172639 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: ============== END OF LOAD BALANCING =============== 2315.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2315.51 PRESSURE: 881000 -24.7875 -168.014 225.902 -168.014 -84.5683 18.1343 225.902 18.1352 48.2502 GPRESSURE: 881000 -5.97948 -140.192 199.457 -227.784 -54.6353 52.1598 169.714 19.1437 101.418 PRESSAVG: 881000 25.8085 14.8843 -24.0147 14.8843 -43.4703 -11.9981 -24.0146 -11.9981 11.9856 GPRESSAVG: 881000 25.9052 15.0855 -24.0609 14.8269 -43.4791 -11.8868 -23.2609 -12.2041 11.9548 TIMING: 881000 CPU: 2313.7, 0.00260814/step Wall: 2313.7, 0.00260814/step, 6.60656 hours remaining, 207.171875 MB of memory in use. ENERGY: 881000 631.1354 1910.8246 1854.9116 102.8484 -212957.3784 18172.1159 0.0000 0.0000 34485.4392 -155800.1033 298.5431 -190285.5425 -155705.5766 298.8826 -20.3685 13.6011 561572.4182 -1.8921 -1.8730 PRESSURE: 882000 -141.927 72.6878 -41.0992 72.6861 28.0385 -36.2082 -41.0993 -36.2073 -55.7255 GPRESSURE: 882000 -139.972 81.856 -77.861 123.134 45.6071 37.5465 -37.6369 -81.2526 29.1832 PRESSAVG: 882000 8.89701 -26.4744 0.857914 -26.4744 8.88607 4.6363 0.857906 4.6363 -15.9872 GPRESSAVG: 882000 8.72759 -26.5994 1.11905 -26.1621 8.65013 4.4019 0.0326323 4.7798 -15.6343 TIMING: 882000 CPU: 2316.29, 0.00259422/step Wall: 2316.29, 0.00259422/step, 6.57058 hours remaining, 207.375000 MB of memory in use. ENERGY: 882000 627.5837 1808.9482 1880.9964 108.3401 -212965.7791 18106.1847 0.0000 0.0000 34574.2460 -155859.4801 299.3119 -190433.7261 -155762.8958 298.9903 -56.5381 -21.7274 560456.7543 0.5986 0.5811 PRESSURE: 883000 -289.45 -33.5937 -185.211 -33.5947 -288.485 20.9533 -185.209 20.9525 -44.8221 GPRESSURE: 883000 -213.128 -102.937 -201.701 7.84726 -267.433 59.1166 -85.7424 87.2917 -37.8222 PRESSAVG: 883000 44.8013 9.76262 -5.77305 9.76262 -48.74 -3.25632 -5.77304 -3.25636 10.6991 GPRESSAVG: 883000 44.5047 9.98275 -6.03443 9.12863 -48.2334 -3.09684 -5.21582 -3.6504 10.014 TIMING: 883000 CPU: 2318.89, 0.002595/step Wall: 2318.89, 0.002595/step, 6.57184 hours remaining, 207.375000 MB of memory in use. ENERGY: 883000 591.8193 1812.8077 1857.6716 114.2769 -213057.2121 18052.8192 0.0000 0.0000 34454.8063 -156173.0111 298.2779 -190627.8175 -156080.2909 298.2973 -207.5858 -172.7946 563332.5254 2.2535 2.0951 PRESSURE: 884000 141.634 -121.778 -3.78586 -121.779 112.088 42.3148 -3.78471 42.3148 69.8571 GPRESSURE: 884000 132.055 -132.727 -76.9057 -68.6252 140.298 82.3934 83.4543 43.9333 153.105 PRESSAVG: 884000 63.1349 -16.1122 -8.69356 -16.1122 -35.0791 -19.2035 -8.69355 -19.2035 -5.31146 GPRESSAVG: 884000 63.0844 -16.1701 -8.36436 -15.5454 -35.2829 -18.9513 -8.95072 -19.001 -5.23247 TIMING: 884000 CPU: 2321.48, 0.00259683/step Wall: 2321.48, 0.00259683/step, 6.57574 hours remaining, 207.375000 MB of memory in use. ENERGY: 884000 636.4249 1906.4636 1860.5206 102.4110 -213375.1811 18375.6261 0.0000 0.0000 34555.2353 -155938.4996 299.1473 -190493.7349 -155852.7060 298.1006 107.8597 141.8192 559602.2775 7.5814 7.5230 LDB: ============= START OF LOAD BALANCING ============== 2325.62 LDB: ============== END OF LOAD BALANCING =============== 2325.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2325.63 LDB: ============= START OF LOAD BALANCING ============== 2325.89 LDB: Largest compute 5787 load 0.019529 is 16.3% of average load 0.120145 LDB: Average compute 0.001363 is 1.1% of average load 0.120145 LDB: TIME 2325.89 LOAD: AVG 0.120145 MAX 0.173664 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.426 MB LDB: TIME 2325.89 LOAD: AVG 0.120145 MAX 0.173664 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.426 MB LDB: TIME 2325.89 LOAD: AVG 0.120145 MAX 0.173664 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2325.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2325.9 PRESSURE: 885000 -9.27897 42.8739 102.452 42.8745 -154.611 41.3786 102.451 41.3788 -57.3431 GPRESSURE: 885000 3.87715 -101.428 41.4207 19.2165 -130.418 14.1004 118.528 -43.6392 14.3364 PRESSAVG: 885000 -7.60694 38.5718 26.4943 38.5718 -0.927134 1.92568 26.4943 1.92566 12.8777 GPRESSAVG: 885000 -7.57149 38.5242 26.3194 38.1369 -0.908499 1.76303 26.7203 2.09336 12.8638 TIMING: 885000 CPU: 2324.09, 0.00260812/step Wall: 2324.09, 0.00260812/step, 6.60361 hours remaining, 208.453125 MB of memory in use. ENERGY: 885000 598.8815 1877.6984 1831.9324 96.3884 -213137.3737 18172.5208 0.0000 0.0000 34709.4088 -155850.5435 300.4820 -190559.9522 -155757.6958 298.5792 -73.7444 -37.4014 562267.5048 1.4479 1.4613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 885000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 885000 WRITING COORDINATES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 886000 -80.7723 8.89538 -53.3749 8.89548 -197.517 0.475977 -53.3738 0.476073 -4.73008 GPRESSURE: 886000 -28.3576 -53.9184 -61.2709 63.3643 -138.766 -35.7905 -56.2029 -114.069 -3.94783 PRESSAVG: 886000 -15.2601 26.8994 -7.62953 26.8994 9.863 -7.80572 -7.62952 -7.80571 16.1949 GPRESSAVG: 886000 -15.4681 26.9608 -7.65759 26.8556 10.158 -7.96731 -7.67893 -7.91161 16.2435 TIMING: 886000 CPU: 2326.78, 0.0026894/step Wall: 2326.78, 0.0026894/step, 6.80867 hours remaining, 208.777344 MB of memory in use. ENERGY: 886000 604.0377 1845.1444 1826.9868 102.5020 -212669.5007 17931.5646 0.0000 0.0000 34562.9163 -155796.3489 299.2138 -190359.2652 -155704.3041 298.9835 -94.3397 -57.0238 562478.5573 3.5993 3.6445 PRESSURE: 887000 88.1378 -42.8094 120.386 -42.8083 433.115 20.8834 120.386 20.8833 118.495 GPRESSURE: 887000 133.643 -8.74644 163.38 9.85367 470.495 13.914 218.888 1.19185 124.58 PRESSAVG: 887000 -38.533 -18.4733 32.1649 -18.4732 8.35034 -1.94847 32.1649 -1.94848 34.2901 GPRESSAVG: 887000 -38.2322 -18.2938 32.5568 -18.5707 7.94615 -1.37887 31.9123 -1.88369 34.2096 TIMING: 887000 CPU: 2329.38, 0.00259466/step Wall: 2329.38, 0.00259466/step, 6.5681 hours remaining, 208.777344 MB of memory in use. ENERGY: 887000 648.2749 1842.1933 1867.0066 111.1836 -213021.2387 18482.1931 0.0000 0.0000 34445.6038 -155624.7834 298.1982 -190070.3871 -155527.3809 299.1442 213.2493 242.9060 561657.6842 1.3692 1.3078 PRESSURE: 888000 10.739 -7.55671 173.355 -7.5568 164.27 -114.408 173.355 -114.408 224.307 GPRESSURE: 888000 66.7385 57.8739 117.487 -54.8692 171.339 -129.781 135.525 -125.82 259.138 PRESSAVG: 888000 0.0161648 2.74757 -2.97301 2.7476 -26.1585 33.9473 -2.97296 33.9473 18.5186 GPRESSAVG: 888000 -0.377126 2.18242 -2.77575 2.75991 -25.8437 33.6102 -2.87551 33.7606 18.594 TIMING: 888000 CPU: 2331.97, 0.00259462/step Wall: 2331.97, 0.00259462/step, 6.56727 hours remaining, 208.777344 MB of memory in use. ENERGY: 888000 666.4743 1857.6160 1872.1986 103.3533 -213065.2203 18505.1188 0.0000 0.0000 34377.7688 -155682.6904 297.6110 -190060.4593 -155585.7133 299.1340 133.1055 165.7385 564222.5494 -2.5412 -2.5423 LDB: ============= START OF LOAD BALANCING ============== 2336.11 LDB: ============== END OF LOAD BALANCING =============== 2336.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2336.11 LDB: ============= START OF LOAD BALANCING ============== 2336.37 LDB: Largest compute 5787 load 0.019818 is 16.5% of average load 0.120216 LDB: Average compute 0.001364 is 1.1% of average load 0.120216 LDB: TIME 2336.38 LOAD: AVG 0.120216 MAX 0.172773 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 2336.38 LOAD: AVG 0.120216 MAX 0.172773 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 2336.38 LOAD: AVG 0.120216 MAX 0.172773 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 2336.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2336.38 PRESSURE: 889000 130.536 39.4025 -154.025 39.4032 -20.8833 -15.3493 -154.024 -15.3492 -142.946 GPRESSURE: 889000 128.918 17.8298 -147.754 85.9885 20.9503 -31.6495 -124.141 -8.50314 -70.2586 PRESSAVG: 889000 -24.9073 -26.4212 -14.8624 -26.4212 -2.47715 14.8906 -14.8624 14.8906 34.7824 GPRESSAVG: 889000 -24.7449 -26.4528 -14.9337 -26.2927 -2.69935 15.0468 -15.0703 15.1481 34.6475 TIMING: 889000 CPU: 2334.57, 0.00259994/step Wall: 2334.57, 0.00259994/step, 6.58002 hours remaining, 208.769531 MB of memory in use. ENERGY: 889000 618.1916 1809.2274 1849.7591 114.3674 -213012.3997 18356.5519 0.0000 0.0000 34360.1735 -155904.1287 297.4587 -190264.3023 -155813.9364 298.2687 -11.0977 26.5365 562447.1054 2.4660 2.4011 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 890000 WRITING COORDINATES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 890000 -87.0579 27.1734 180.876 27.174 -327.131 -76.6377 180.878 -76.6363 -86.9757 GPRESSURE: 890000 -70.0073 91.4721 94.945 37.8604 -333.425 -99.3547 173.945 -90.9018 -1.87372 PRESSAVG: 890000 -22.2556 -0.76357 -3.19333 -0.763609 4.44067 -3.85867 -3.19334 -3.85862 17.7269 GPRESSAVG: 890000 -22.1052 -0.408122 -3.25569 -1.50526 4.44809 -4.02968 -3.12903 -3.96236 17.4527 TIMING: 890000 CPU: 2337.18, 0.00261046/step Wall: 2337.18, 0.00261046/step, 6.60593 hours remaining, 208.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890000 655.3943 1837.0040 1867.1591 114.8283 -212906.2922 18014.6001 0.0000 0.0000 34720.9204 -155696.3861 300.5817 -190417.3064 -155598.8752 298.6953 -167.0549 -135.1021 563108.1806 -0.0293 -0.0681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 890000 PRESSURE: 891000 29.6211 -17.5281 93.3264 -17.5297 -140.254 -115.707 93.3272 -115.707 80.2134 GPRESSURE: 891000 13.1481 4.24885 71.8171 -13.6431 -65.7806 -38.2381 77.8462 -89.2587 129.361 PRESSAVG: 891000 42.9214 -13.7773 6.7656 -13.7772 -42.3191 -4.59717 6.76562 -4.59719 12.1502 GPRESSAVG: 891000 42.5473 -13.7955 6.76755 -13.4768 -42.2969 -4.52986 6.74548 -4.70238 12.5043 TIMING: 891000 CPU: 2339.78, 0.00259764/step Wall: 2339.78, 0.00259764/step, 6.57274 hours remaining, 208.769531 MB of memory in use. ENERGY: 891000 621.8311 1871.1839 1821.8772 102.3265 -212635.2357 18054.4463 0.0000 0.0000 34492.8027 -155670.7679 298.6068 -190163.5707 -155583.9503 298.8730 -10.1399 25.5763 562264.0948 4.2509 4.2516 PRESSURE: 892000 -115.616 114.67 107.474 114.67 -72.5869 46.6128 107.473 46.6142 103.066 GPRESSURE: 892000 -115.417 92.3081 175.754 115.782 -0.275761 -21.1915 29.7639 90.1753 137.752 PRESSAVG: 892000 -13.5601 14.0087 3.03694 14.0087 -16.3161 -10.402 3.03695 -10.402 33.7118 GPRESSAVG: 892000 -13.7631 14.1904 3.14582 13.7597 -15.8798 -10.2814 2.99409 -10.3866 33.7407 TIMING: 892000 CPU: 2342.36, 0.00258289/step Wall: 2342.36, 0.00258289/step, 6.53471 hours remaining, 208.769531 MB of memory in use. ENERGY: 892000 671.2524 1891.7801 1856.2345 100.7799 -213377.8626 18360.6457 0.0000 0.0000 34661.7524 -155835.4177 300.0695 -190497.1701 -155741.4788 298.7474 -28.3789 7.3530 563057.1577 1.2785 1.3659 LDB: ============= START OF LOAD BALANCING ============== 2346.5 LDB: ============== END OF LOAD BALANCING =============== 2346.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2346.5 LDB: ============= START OF LOAD BALANCING ============== 2346.76 LDB: Largest compute 5787 load 0.020293 is 16.9% of average load 0.120148 LDB: Average compute 0.001360 is 1.1% of average load 0.120148 LDB: TIME 2346.76 LOAD: AVG 0.120148 MAX 0.172362 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.113 MB LDB: TIME 2346.76 LOAD: AVG 0.120148 MAX 0.172362 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: TIME 2346.76 LOAD: AVG 0.120148 MAX 0.172362 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: ============== END OF LOAD BALANCING =============== 2346.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2346.77 PRESSURE: 893000 -122.585 56.7058 -26.2437 56.7084 -14.5987 -5.8803 -26.2438 -5.87943 109.202 GPRESSURE: 893000 -105.331 92.8133 27.3407 28.1387 29.5859 -8.30327 -96.5055 -63.1168 125.405 PRESSAVG: 893000 -36.3665 -9.90745 23.2116 -9.90747 39.4762 25.8836 23.2116 25.8836 18.8488 GPRESSAVG: 893000 -36.0854 -9.7985 22.7275 -9.55824 39.3632 25.4852 23.5746 26.1592 18.8262 TIMING: 893000 CPU: 2344.95, 0.00259401/step Wall: 2344.95, 0.00259401/step, 6.56211 hours remaining, 206.968750 MB of memory in use. ENERGY: 893000 636.2593 1919.8622 1853.5633 103.6928 -212415.1368 18000.4523 0.0000 0.0000 34408.7467 -155492.5601 297.8792 -189901.3069 -155392.9168 299.2927 -9.3271 16.5535 562053.6063 7.3195 7.3680 PRESSURE: 894000 45.9054 -39.96 94.8819 -39.9604 -11.6952 -42.9273 94.8804 -42.9259 -21.0217 GPRESSURE: 894000 112.747 -12.5872 37.8765 -61.0483 47.9436 -3.5801 84.0125 -9.42249 -49.6648 PRESSAVG: 894000 22.1778 -0.0794329 33.8656 -0.0794243 -20.4859 -8.83176 33.8656 -8.83178 -3.22295 GPRESSAVG: 894000 22.4343 -0.49452 34.3455 0.0599483 -20.6505 -8.69139 33.4836 -8.4618 -3.11633 TIMING: 894000 CPU: 2347.55, 0.00259564/step Wall: 2347.55, 0.00259564/step, 6.56551 hours remaining, 206.968750 MB of memory in use. ENERGY: 894000 629.2824 1877.4550 1879.5543 99.1306 -212971.6386 18087.0009 0.0000 0.0000 34698.9258 -155700.2896 300.3913 -190399.2154 -155601.8983 300.0813 4.3962 37.0087 561305.1073 -0.5103 -0.4442 PRESSURE: 895000 232.173 -45.8392 -23.269 -45.8396 -36.9695 -99.5965 -23.2688 -99.5945 109.871 GPRESSURE: 895000 287.672 -154.202 -34.6219 -36.4907 -26.7687 -97.7444 -78.7539 -115.117 131.718 PRESSAVG: 895000 -2.84779 -4.16811 11.3656 -4.16816 -5.89111 -25.4846 11.3656 -25.4846 16.4077 GPRESSAVG: 895000 -3.11139 -4.2403 11.2867 -4.3396 -5.61829 -25.412 11.4089 -25.8249 16.2075 TIMING: 895000 CPU: 2350.14, 0.00259144/step Wall: 2350.14, 0.00259144/step, 6.55418 hours remaining, 206.968750 MB of memory in use. ENERGY: 895000 609.8899 1877.2102 1858.1541 120.1509 -212757.7985 18261.9795 0.0000 0.0000 34325.5512 -155704.8627 297.1589 -190030.4139 -155615.7962 299.0301 101.6914 130.8737 562421.4594 2.5563 2.4926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 895000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 895000 WRITING COORDINATES TO RESTART FILE AT STEP 895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 896000 178.871 88.0149 -46.9303 88.0151 -129.466 -98.519 -46.9315 -98.5214 -97.6809 GPRESSURE: 896000 175.035 77.9004 0.68887 126.967 -115.44 -79.3134 -113.029 -135.645 -4.51594 PRESSAVG: 896000 29.2862 -0.168909 -31.3539 -0.168884 -44.6191 -1.78298 -31.3539 -1.78295 10.4995 GPRESSAVG: 896000 28.9683 0.119078 -31.0519 -0.200643 -44.7587 -2.17806 -31.233 -1.82968 10.916 TIMING: 896000 CPU: 2352.82, 0.0026783/step Wall: 2352.82, 0.0026783/step, 6.77312 hours remaining, 206.968750 MB of memory in use. ENERGY: 896000 656.7270 1907.9456 1857.5568 109.8240 -213062.5027 18115.8564 0.0000 0.0000 34483.8885 -155930.7043 298.5297 -190414.5928 -155833.7830 298.7786 -16.0918 18.3599 561340.1567 -1.6111 -1.6248 LDB: ============= START OF LOAD BALANCING ============== 2356.96 LDB: ============== END OF LOAD BALANCING =============== 2356.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2356.96 LDB: ============= START OF LOAD BALANCING ============== 2357.22 LDB: Largest compute 5787 load 0.022145 is 18.4% of average load 0.120250 LDB: Average compute 0.001356 is 1.1% of average load 0.120250 LDB: TIME 2357.22 LOAD: AVG 0.12025 MAX 0.171909 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.969 MB LDB: TIME 2357.22 LOAD: AVG 0.12025 MAX 0.171909 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 2357.22 LOAD: AVG 0.12025 MAX 0.171909 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: ============== END OF LOAD BALANCING =============== 2357.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2357.23 PRESSURE: 897000 231.29 -3.26405 -155.29 -3.26338 -14.1743 -100.163 -155.29 -100.163 -55.4648 GPRESSURE: 897000 281.078 -12.404 -60.4377 49.7996 -52.1799 -132.644 -200.053 -75.9921 25.5249 PRESSAVG: 897000 6.64808 14.2247 -4.27493 14.2247 -10.923 -17.1808 -4.27492 -17.1808 3.94583 GPRESSAVG: 897000 7.01933 14.0598 -4.34672 14.3435 -11.2055 -17.0406 -4.55539 -16.6333 3.85524 TIMING: 897000 CPU: 2355.43, 0.00260681/step Wall: 2355.43, 0.00260681/step, 6.59161 hours remaining, 208.117188 MB of memory in use. ENERGY: 897000 654.5833 1791.7591 1838.9760 95.9188 -213404.9331 18320.3611 0.0000 0.0000 34492.8330 -156210.5018 298.6071 -190703.3348 -156113.0120 297.8068 53.8835 84.8078 560761.4748 -0.1097 -0.1103 PRESSURE: 898000 -361.845 3.8665 -0.132835 3.86748 121.245 9.11417 -0.132827 9.11459 -85.5628 GPRESSURE: 898000 -326.372 -10.974 -10.1067 -74.0801 102.098 26.3576 -51.6366 -34.1125 13.6858 PRESSAVG: 898000 -35.5468 16.2597 17.3235 16.2597 20.0981 7.23373 17.3235 7.23374 12.1022 GPRESSAVG: 898000 -35.8693 16.7584 17.4851 16.1554 20.3903 7.33841 17.4635 6.89844 12.2963 TIMING: 898000 CPU: 2358.02, 0.00258839/step Wall: 2358.02, 0.00258839/step, 6.5443 hours remaining, 208.117188 MB of memory in use. ENERGY: 898000 621.9319 1896.3007 1858.4633 113.0787 -213422.3799 18154.3463 0.0000 0.0000 34809.1134 -155969.1456 301.3452 -190778.2590 -155863.0164 298.3769 -108.7209 -70.1959 560949.0179 -1.1155 -1.0609 PRESSURE: 899000 -64.106 -19.3311 -108.199 -19.3312 -292.019 -31.5648 -108.199 -31.566 -113.976 GPRESSURE: 899000 -6.5678 24.2558 -50.2551 27.8929 -301.911 -47.3238 -123.142 -37.3832 -51.6182 PRESSAVG: 899000 15.4361 -10.0015 9.52386 -10.0016 12.7696 -1.00001 9.52385 -1.00002 -18.371 GPRESSAVG: 899000 15.3705 -9.89951 9.68632 -10.1299 12.8365 -1.30128 9.6127 -0.692549 -18.4356 TIMING: 899000 CPU: 2360.61, 0.0025921/step Wall: 2360.61, 0.0025921/step, 6.55297 hours remaining, 208.375000 MB of memory in use. ENERGY: 899000 657.8190 1848.9824 1838.2105 96.6541 -212683.2933 18004.3576 0.0000 0.0000 34557.8881 -155679.3815 299.1703 -190237.2697 -155585.1169 299.0134 -156.7003 -120.0323 562393.5620 3.2782 3.2571 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 900000 WRITING COORDINATES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 900000 146.735 -80.8275 -107.851 -80.8265 -61.3479 -69.4137 -107.851 -69.4119 105.854 GPRESSURE: 900000 118.454 -120.171 -77.9748 -68.767 3.73771 -47.6492 -156.858 7.41886 162.209 PRESSAVG: 900000 25.1898 -20.2998 -5.27473 -20.2998 -27.6813 24.2809 -5.27471 24.2809 0.983569 GPRESSAVG: 900000 25.4402 -20.1834 -5.17455 -20.0019 -27.6858 24.7197 -5.4908 23.8971 0.703972 TIMING: 900000 CPU: 2363.21, 0.00260725/step Wall: 2363.21, 0.00260725/step, 6.59056 hours remaining, 208.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900000 642.4182 1885.2402 1845.5562 106.2798 -212523.3498 18120.6894 0.0000 0.0000 34417.9232 -155505.2429 297.9586 -189923.1661 -155411.7128 299.2565 63.7469 94.8005 561321.8864 -0.5027 -0.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900000 LDB: ============= START OF LOAD BALANCING ============== 2367.36 LDB: ============== END OF LOAD BALANCING =============== 2367.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2367.36 LDB: ============= START OF LOAD BALANCING ============== 2367.62 LDB: Largest compute 5787 load 0.020551 is 17.1% of average load 0.120137 LDB: Average compute 0.001361 is 1.1% of average load 0.120137 LDB: TIME 2367.62 LOAD: AVG 0.120137 MAX 0.172594 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.156 MB LDB: TIME 2367.62 LOAD: AVG 0.120137 MAX 0.172594 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.156 MB LDB: TIME 2367.62 LOAD: AVG 0.120137 MAX 0.172594 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.156 MB LDB: ============== END OF LOAD BALANCING =============== 2367.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2367.63 PRESSURE: 901000 29.257 64.6686 10.2802 64.669 318.599 -7.14632 10.2802 -7.14523 -208.212 GPRESSURE: 901000 48.3684 1.63005 -14.764 110.403 334.023 -14.0486 150.52 -26.2396 -151.919 PRESSAVG: 901000 -3.59147 6.13707 8.85739 6.13709 -10.4794 -18.0204 8.85736 -18.0204 18.7649 GPRESSAVG: 901000 -3.60016 5.66326 8.36577 5.73656 -10.4638 -18.5816 9.01621 -17.8828 18.5571 TIMING: 901000 CPU: 2365.81, 0.00259982/step Wall: 2365.81, 0.00259982/step, 6.57104 hours remaining, 207.722656 MB of memory in use. ENERGY: 901000 642.7002 1917.1918 1857.8902 104.1810 -213148.7413 18319.1026 0.0000 0.0000 34885.3674 -155422.3080 302.0053 -190307.6754 -155331.4608 299.9241 46.5482 76.8241 561733.7985 1.5647 1.4977 PRESSURE: 902000 196.758 27.5911 60.0694 27.5924 161.448 -188.322 60.0699 -188.321 -104.25 GPRESSURE: 902000 236.621 78.594 59.5423 17.9128 186.098 -178.743 30.1709 -146.375 -61.1937 PRESSAVG: 902000 22.4751 -28.0693 38.8029 -28.0693 8.99017 -29.9535 38.8029 -29.9535 -30.4916 GPRESSAVG: 902000 22.019 -27.6369 38.7899 -28.1408 9.04091 -29.6974 38.9382 -30.1306 -29.9811 TIMING: 902000 CPU: 2368.41, 0.00259084/step Wall: 2368.41, 0.00259084/step, 6.54762 hours remaining, 207.722656 MB of memory in use. ENERGY: 902000 638.1964 1875.3098 1833.6881 99.2398 -212791.6163 18209.1667 0.0000 0.0000 34690.8136 -155445.2019 300.3210 -190136.0155 -155345.2022 300.0607 84.6522 120.5083 561872.4781 0.3246 0.3596 PRESSURE: 903000 119.62 -11.6357 20.6642 -11.6368 -179.729 7.6593 20.6656 7.66045 -67.2748 GPRESSURE: 903000 164.515 62.6326 45.5059 -102.907 -94.0379 -23.4622 34.8589 41.5145 -87.5224 PRESSAVG: 903000 33.7697 13.8288 18.1664 13.8288 -25.3337 -11.4509 18.1664 -11.4509 -5.13466 GPRESSAVG: 903000 33.8827 13.5597 18.2382 13.8674 -25.3984 -11.7844 17.9785 -11.3138 -5.35466 TIMING: 903000 CPU: 2371, 0.00259431/step Wall: 2371, 0.00259431/step, 6.55567 hours remaining, 207.722656 MB of memory in use. ENERGY: 903000 656.2701 1889.2092 1867.4758 91.1704 -212506.9352 18060.6958 0.0000 0.0000 34681.2969 -155260.8169 300.2387 -189942.1138 -155170.9661 300.5322 -42.4613 -5.6817 562114.0218 1.1004 1.0432 PRESSURE: 904000 -27.9077 -60.3642 42.3353 -60.3641 -128.74 -87.4454 42.335 -87.4445 4.09372 GPRESSURE: 904000 27.5734 -91.4262 10.0123 -71.2125 -116.072 -109.312 99.7016 -70.308 40.3532 PRESSAVG: 904000 -8.91557 -3.01263 15.0961 -3.01258 3.42651 -20.4236 15.096 -20.4236 -0.270134 GPRESSAVG: 904000 -9.1819 -2.57724 14.8837 -3.26675 3.37489 -20.6482 14.9134 -20.6725 -0.00405957 TIMING: 904000 CPU: 2373.59, 0.00259225/step Wall: 2373.59, 0.00259225/step, 6.54974 hours remaining, 207.722656 MB of memory in use. ENERGY: 904000 637.3113 1883.1757 1866.1131 102.3530 -213061.0037 18085.2765 0.0000 0.0000 34657.5178 -155829.2562 300.0328 -190486.7740 -155741.2993 300.2912 -50.8512 -16.0485 560168.3027 -1.9197 -1.9370 LDB: ============= START OF LOAD BALANCING ============== 2377.73 LDB: ============== END OF LOAD BALANCING =============== 2377.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2377.74 LDB: ============= START OF LOAD BALANCING ============== 2378 LDB: Largest compute 5787 load 0.020748 is 17.3% of average load 0.120222 LDB: Average compute 0.001355 is 1.1% of average load 0.120222 LDB: TIME 2378 LOAD: AVG 0.120222 MAX 0.173265 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.266 MB LDB: TIME 2378 LOAD: AVG 0.120222 MAX 0.173265 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.344 MB LDB: TIME 2378 LOAD: AVG 0.120222 MAX 0.173265 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2378 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2378.01 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 905000 WRITING COORDINATES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 905000 60.8967 180.256 22.3456 180.256 89.4065 117.475 22.3464 117.476 88.3872 GPRESSURE: 905000 98.1563 201.128 10.9382 209.928 82.0433 150.223 17.5475 86.4573 150.405 PRESSAVG: 905000 -20.6004 -8.16909 4.17302 -8.16908 17.1056 0.35613 4.17302 0.356136 -2.45983 GPRESSAVG: 905000 -20.6168 -8.4005 4.45305 -8.35702 17.2554 0.784885 4.33337 0.0137759 -2.55261 TIMING: 905000 CPU: 2376.22, 0.00262428/step Wall: 2376.22, 0.00262428/step, 6.62994 hours remaining, 208.707031 MB of memory in use. ENERGY: 905000 653.5226 1875.7383 1882.6300 108.4780 -213094.6653 18375.8704 0.0000 0.0000 34567.5308 -155630.8951 299.2538 -190198.4260 -155535.5052 299.2719 79.5635 110.2014 562967.3284 -1.9848 -1.9713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 905000 PRESSURE: 906000 -238.011 -85.6129 -77.3176 -85.6125 -81.9707 -13.6247 -77.3175 -13.6232 25.0424 GPRESSURE: 906000 -181.904 -60.3628 -60.568 -205.34 -69.9857 -61.3974 -75.5368 -62.7254 53.6742 PRESSAVG: 906000 -10.9597 -6.77765 -32.6951 -6.77763 1.86448 12.602 -32.6952 12.6019 -3.62511 GPRESSAVG: 906000 -10.89 -7.27827 -32.6434 -6.89919 1.56909 12.4885 -32.78 12.4302 -3.55293 TIMING: 906000 CPU: 2378.81, 0.00259374/step Wall: 2378.81, 0.00259374/step, 6.55206 hours remaining, 208.707031 MB of memory in use. ENERGY: 906000 645.5203 1899.3886 1856.8470 100.2398 -212789.6584 18154.5821 0.0000 0.0000 34278.9191 -155854.1614 296.7552 -190133.0805 -155761.1794 299.1893 -98.3130 -66.0718 563802.7590 -4.2401 -4.2913 PRESSURE: 907000 -256.188 56.2592 8.23272 56.2578 -29.2967 46.7749 8.23204 46.7769 27.0076 GPRESSURE: 907000 -166.713 15.9193 33.018 84.0602 -51.7886 80.6841 40.8122 -31.6448 52.8612 PRESSAVG: 907000 -22.9445 -0.265696 -17.3176 -0.265696 26.8658 18.7714 -17.3176 18.7714 2.27743 GPRESSAVG: 907000 -22.9989 -0.0267317 -17.3672 -0.0937981 26.9897 19.0841 -17.0913 18.5614 2.08452 TIMING: 907000 CPU: 2381.4, 0.00258889/step Wall: 2381.4, 0.00258889/step, 6.53911 hours remaining, 208.707031 MB of memory in use. ENERGY: 907000 623.3704 1836.0876 1845.5879 94.1282 -213341.8588 18129.7375 0.0000 0.0000 34530.7060 -156282.2413 298.9350 -190812.9473 -156182.8729 298.4255 -86.1591 -55.2135 560857.2471 2.0662 2.0251 PRESSURE: 908000 -440.119 17.4675 -124.868 17.469 -91.7636 -134.425 -124.868 -134.425 -401.157 GPRESSURE: 908000 -417.66 -12.5578 -121.158 -22.2028 -45.0781 -111.583 -90.1284 -89.839 -375.061 PRESSAVG: 908000 -39.7999 6.56615 -7.40201 6.56616 10.2605 12.2626 -7.40198 12.2626 9.04008 GPRESSAVG: 908000 -39.9984 6.33699 -7.25022 6.68526 10.1352 12.3627 -7.47616 12.5082 9.1587 TIMING: 908000 CPU: 2383.99, 0.00259112/step Wall: 2383.99, 0.00259112/step, 6.54401 hours remaining, 208.707031 MB of memory in use. ENERGY: 908000 643.2182 1860.7121 1835.7624 109.5629 -212588.9478 17656.8343 0.0000 0.0000 34189.6065 -156293.2513 295.9821 -190482.8577 -156201.4415 297.9901 -311.0132 -279.2663 563333.1407 -6.8331 -6.9015 LDB: ============= START OF LOAD BALANCING ============== 2388.13 LDB: ============== END OF LOAD BALANCING =============== 2388.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2388.13 LDB: ============= START OF LOAD BALANCING ============== 2388.39 LDB: Largest compute 5787 load 0.022029 is 18.3% of average load 0.120280 LDB: Average compute 0.001354 is 1.1% of average load 0.120280 LDB: TIME 2388.4 LOAD: AVG 0.12028 MAX 0.172142 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.48 MB LDB: TIME 2388.4 LOAD: AVG 0.12028 MAX 0.172142 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: TIME 2388.4 LOAD: AVG 0.12028 MAX 0.172142 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2388.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2388.4 PRESSURE: 909000 -105.831 14.2659 -67.2746 14.2675 74.4591 93.8965 -67.2748 93.8969 154.253 GPRESSURE: 909000 -86.4003 17.5791 -37.9383 5.96183 89.4635 115.181 -10.1811 99.6157 217.614 PRESSAVG: 909000 -23.9704 -7.96165 -17.8502 -7.96159 43.9085 -25.2859 -17.8502 -25.2859 -34.0153 GPRESSAVG: 909000 -23.7662 -7.82978 -17.6635 -8.18457 44.0016 -25.1592 -18.5581 -25.2578 -34.3954 TIMING: 909000 CPU: 2386.6, 0.00260671/step Wall: 2386.6, 0.00260671/step, 6.58266 hours remaining, 207.171875 MB of memory in use. ENERGY: 909000 622.1077 1890.3096 1847.5491 108.6839 -213345.6966 18286.4999 0.0000 0.0000 34330.5419 -156260.0044 297.2021 -190590.5463 -156167.1291 297.5694 40.9602 73.5590 561752.4942 -4.6924 -4.7200 PRESSURE: 910000 -176.472 -30.5258 125.141 -30.5266 49.666 -12.7272 125.142 -12.7274 -119.497 GPRESSURE: 910000 -153.602 -3.20015 113.854 -75.1829 129.646 49.2316 133.755 -67.7037 -122.595 PRESSAVG: 910000 -6.69634 -12.7243 7.124 -12.7243 9.32027 -2.46485 7.12399 -2.46493 -18.3756 GPRESSAVG: 910000 -6.88113 -12.8514 6.8067 -12.5401 9.39865 -2.64281 8.34262 -1.92325 -18.0764 TIMING: 910000 CPU: 2389.19, 0.00259695/step Wall: 2389.19, 0.00259695/step, 6.55731 hours remaining, 207.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910000 627.3709 1929.2340 1857.8821 116.6012 -212755.5919 17904.0770 0.0000 0.0000 34402.1092 -155918.3175 297.8217 -190320.4267 -155836.6361 298.8792 -82.1011 -48.8504 560903.7413 -5.2506 -5.1863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 910000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 910000 WRITING COORDINATES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 911000 -97.0453 -25.0716 85.2617 -25.0718 3.9793 164.893 85.2601 164.892 -196.481 GPRESSURE: 911000 -74.8874 26.3133 63.0375 -17.7169 70.6398 216.143 167.957 130.266 -194.311 PRESSAVG: 911000 45.9638 -13.3413 -5.75779 -13.3413 -40.4329 3.63571 -5.75779 3.63565 -28.2128 GPRESSAVG: 911000 46.4029 -13.6274 -5.61701 -13.3644 -40.6011 3.53101 -6.28504 3.28727 -28.5214 TIMING: 911000 CPU: 2392.97, 0.00377811/step Wall: 2392.97, 0.00377811/step, 9.53868 hours remaining, 207.296875 MB of memory in use. ENERGY: 911000 616.5396 1884.5108 1861.3497 107.2187 -213072.1766 17912.3916 0.0000 0.0000 34479.1712 -156210.9950 298.4888 -190690.1662 -156117.6916 298.2521 -96.5155 -66.1861 561833.4776 -7.5606 -7.5732 PRESSURE: 912000 -251.135 -39.6292 18.99 -39.63 39.7542 -55.5403 18.9898 -55.5418 43.4244 GPRESSURE: 912000 -144.729 15.7911 99.2381 -42.8827 74.6645 -170.558 -32.6148 -36.201 14.222 PRESSAVG: 912000 -5.77335 32.7544 -18.782 32.7544 -11.5874 26.626 -18.7821 26.626 12.746 GPRESSAVG: 912000 -6.00361 33.079 -18.5847 32.6115 -11.4585 26.6501 -18.5427 26.5573 12.6357 TIMING: 912000 CPU: 2395.56, 0.00258657/step Wall: 2395.56, 0.00258657/step, 6.52965 hours remaining, 207.296875 MB of memory in use. ENERGY: 912000 608.5666 1845.9091 1867.0671 90.7344 -213152.4007 18095.4099 0.0000 0.0000 34376.5827 -156268.1311 297.6007 -190644.7138 -156174.0103 297.7997 -55.9856 -18.6143 561208.0739 -1.5382 -1.6088 LDB: ============= START OF LOAD BALANCING ============== 2399.7 LDB: ============== END OF LOAD BALANCING =============== 2399.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2399.7 LDB: ============= START OF LOAD BALANCING ============== 2399.96 LDB: Largest compute 5787 load 0.021101 is 17.6% of average load 0.120212 LDB: Average compute 0.001360 is 1.1% of average load 0.120212 LDB: TIME 2399.96 LOAD: AVG 0.120212 MAX 0.171676 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 2399.96 LOAD: AVG 0.120212 MAX 0.171676 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 2399.96 LOAD: AVG 0.120212 MAX 0.171676 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2399.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2399.97 PRESSURE: 913000 71.6668 -103.666 65.8273 -103.666 -243.817 -118.233 65.8271 -118.233 13.6268 GPRESSURE: 913000 87.2178 -73.4093 71.9647 -90.5517 -177.723 -109.917 15.7336 -64.72 42.0024 PRESSAVG: 913000 -14.052 -21.5596 -11.5081 -21.5596 -14.5597 -9.37087 -11.5081 -9.37087 29.3271 GPRESSAVG: 913000 -14.0364 -21.2089 -11.5337 -21.3593 -14.892 -9.38846 -11.3497 -9.07616 29.3514 TIMING: 913000 CPU: 2398.17, 0.00260694/step Wall: 2398.17, 0.00260694/step, 6.58034 hours remaining, 207.683594 MB of memory in use. ENERGY: 913000 650.0088 1853.0292 1861.1638 113.1589 -213377.8349 18252.3401 0.0000 0.0000 34542.7814 -156105.3527 299.0395 -190648.1341 -156003.4354 298.3111 -52.8411 -16.1676 561447.0013 0.2384 0.1410 PRESSURE: 914000 78.1452 -110.2 -49.8629 -110.201 -159.49 -81.7719 -49.8634 -81.7723 -176.891 GPRESSURE: 914000 90.9264 -119.399 -63.7396 -102.76 -104.077 -77.8789 -44.2763 -84.5489 -147.882 PRESSAVG: 914000 -2.65251 12.4192 -11.6407 12.4192 16.4839 -8.19703 -11.6407 -8.19699 -8.41914 GPRESSAVG: 914000 -2.54114 12.3039 -11.6227 11.9618 16.4683 -7.72647 -12.03 -8.83288 -8.61344 TIMING: 914000 CPU: 2400.76, 0.00259568/step Wall: 2400.76, 0.00259568/step, 6.5512 hours remaining, 207.683594 MB of memory in use. ENERGY: 914000 610.9151 1857.7204 1842.3210 120.1836 -213117.2078 18108.6184 0.0000 0.0000 34272.7314 -156304.7179 296.7017 -190577.4493 -156216.2748 298.0442 -86.0786 -53.6773 561136.6285 1.8041 1.7712 PRESSURE: 915000 -119.85 -247.14 -154.413 -247.138 45.2747 119.589 -154.414 119.589 -28.5902 GPRESSURE: 915000 -63.1812 -296.518 -194.355 -138.353 72.3084 88.942 -125.542 87.6491 -11.1104 PRESSAVG: 915000 -1.14173 9.77064 14.8437 9.77062 -29.4564 24.5495 14.8437 24.5495 30.7515 GPRESSAVG: 915000 -0.940523 9.57925 14.7539 9.78928 -29.8375 24.1198 14.925 24.8671 30.7055 TIMING: 915000 CPU: 2403.35, 0.00259075/step Wall: 2403.35, 0.00259075/step, 6.53805 hours remaining, 207.683594 MB of memory in use. ENERGY: 915000 669.6462 1822.3224 1855.6216 109.9375 -213456.5500 18227.4701 0.0000 0.0000 34609.4737 -156162.0786 299.6169 -190771.5523 -156066.1065 297.7762 -34.3887 -0.6611 560548.4453 0.0512 -0.0242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 915000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 915000 WRITING COORDINATES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 916000 98.7643 177.464 -6.71933 177.463 -125.711 15.0207 -6.71944 15.0213 184.521 GPRESSURE: 916000 118.767 200.215 8.46645 101.492 -94.3096 -40.4758 -16.6515 -8.35444 232.696 PRESSAVG: 916000 3.55441 23.506 6.72992 23.506 -2.73959 3.79928 6.72995 3.79927 9.03246 GPRESSAVG: 916000 3.00893 23.358 6.99242 23.5808 -2.56357 3.88561 6.93407 3.61332 9.22662 TIMING: 916000 CPU: 2405.97, 0.00261384/step Wall: 2405.97, 0.00261384/step, 6.59559 hours remaining, 207.683594 MB of memory in use. ENERGY: 916000 603.0770 1830.3490 1842.7843 92.9198 -212939.9432 18150.9466 0.0000 0.0000 34481.8862 -155937.9803 298.5123 -190419.8666 -155848.8594 297.9126 52.5248 85.7179 561377.8431 3.2824 3.2240 LDB: ============= START OF LOAD BALANCING ============== 2410.11 LDB: ============== END OF LOAD BALANCING =============== 2410.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2410.11 LDB: ============= START OF LOAD BALANCING ============== 2410.37 LDB: Largest compute 5787 load 0.021428 is 17.8% of average load 0.120110 LDB: Average compute 0.001356 is 1.1% of average load 0.120110 LDB: TIME 2410.37 LOAD: AVG 0.12011 MAX 0.173641 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.223 MB LDB: TIME 2410.37 LOAD: AVG 0.12011 MAX 0.173641 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 2410.37 LOAD: AVG 0.12011 MAX 0.173641 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2410.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2410.38 PRESSURE: 917000 54.5509 -118.395 119.626 -118.396 96.3853 95.5998 119.628 95.6016 7.85991 GPRESSURE: 917000 92.6163 -127.685 100.345 -135.528 181.449 114.422 103.992 86.7199 -31.1893 PRESSAVG: 917000 -32.3725 -6.06647 -7.54811 -6.06648 22.3961 15.0811 -7.54812 15.0811 3.34444 GPRESSAVG: 917000 -31.9941 -6.16994 -7.16749 -5.61563 22.2976 15.407 -7.8703 14.8983 2.93145 TIMING: 917000 CPU: 2408.58, 0.00261704/step Wall: 2408.58, 0.00261704/step, 6.60294 hours remaining, 207.941406 MB of memory in use. ENERGY: 917000 631.3036 1905.1346 1841.5050 112.6186 -212999.1800 17992.6735 0.0000 0.0000 34825.7013 -155690.2433 301.4888 -190515.9446 -155595.5496 299.1137 52.9320 80.9588 559574.1277 -2.2107 -2.2550 PRESSURE: 918000 -115.962 -95.6522 -60.6342 -95.6519 54.3321 105.333 -60.6348 105.334 -277.694 GPRESSURE: 918000 -40.5651 -65.1646 -86.2123 -94.2411 76.3149 94.7052 -53.2827 73.3652 -277.256 PRESSAVG: 918000 10.7916 5.89458 0.104098 5.89455 9.74785 9.9674 0.104109 9.96742 -8.21481 GPRESSAVG: 918000 10.6686 6.19856 0.162401 5.59218 9.65575 9.58808 0.616366 10.5865 -7.82431 TIMING: 918000 CPU: 2411.18, 0.0025937/step Wall: 2411.18, 0.0025937/step, 6.54332 hours remaining, 208.011719 MB of memory in use. ENERGY: 918000 661.7282 1882.0791 1843.4394 110.4658 -212585.8175 17743.2767 0.0000 0.0000 34614.7539 -155730.0744 299.6626 -190344.8283 -155637.6809 299.6964 -113.1078 -80.5021 562092.1847 4.1082 4.1667 PRESSURE: 919000 -215.351 -38.6114 32.6933 -38.6106 -106.842 -190.612 32.6936 -190.612 20.3604 GPRESSURE: 919000 -123.442 -82.922 36.2934 -45.0125 -46.5497 -131.141 -22.2123 -191.108 -28.3589 PRESSAVG: 919000 4.7094 18.0924 2.16444 18.0923 23.4564 -9.99191 2.16445 -9.9919 -23.5503 GPRESSAVG: 919000 4.68552 18.2024 1.5237 18.0352 23.7501 -9.55436 2.2238 -10.5463 -23.7772 TIMING: 919000 CPU: 2413.77, 0.00259683/step Wall: 2413.77, 0.00259683/step, 6.5505 hours remaining, 208.011719 MB of memory in use. ENERGY: 919000 684.6632 1868.5420 1848.5677 109.8368 -212594.8492 18035.2255 0.0000 0.0000 34323.9780 -155724.0359 297.1453 -190048.0139 -155631.9507 298.7505 -100.6108 -66.1170 562577.5159 1.5385 1.5528 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 920000 WRITING COORDINATES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 920000 -54.4007 -42.2759 31.522 -42.2744 139.412 14.7226 31.5229 14.721 177.822 GPRESSURE: 920000 0.712259 -58.7174 40.1309 -14.4107 150.33 -40.1389 -40.2336 76.0451 203.613 PRESSAVG: 920000 38.5875 26.1807 -26.9503 26.1807 -11.6405 -8.20855 -26.9503 -8.20855 2.78317 GPRESSAVG: 920000 38.584 25.5492 -27.0111 26.845 -11.8471 -8.82082 -26.8557 -7.78099 2.87255 TIMING: 920000 CPU: 2416.38, 0.00260999/step Wall: 2416.38, 0.00260999/step, 6.58299 hours remaining, 208.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920000 586.4130 1930.8610 1865.6002 106.9572 -212673.9618 18126.4090 0.0000 0.0000 34607.9015 -155449.8199 299.6033 -190057.7214 -155360.7725 299.0275 87.6112 118.2184 562835.3801 9.9100 9.8698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 920000 LDB: ============= START OF LOAD BALANCING ============== 2420.53 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2420.53 LDB: =============== DONE WITH MIGRATION ================ 2420.53 LDB: ============= START OF LOAD BALANCING ============== 2420.79 LDB: Largest compute 5787 load 0.022487 is 18.7% of average load 0.120174 LDB: Average compute 0.001357 is 1.1% of average load 0.120174 LDB: TIME 2420.79 LOAD: AVG 0.120174 MAX 0.170578 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 2420.79 LOAD: AVG 0.120174 MAX 0.170578 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 2420.8 LOAD: AVG 0.120174 MAX 0.170578 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: ============== END OF LOAD BALANCING =============== 2420.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2420.8 PRESSURE: 921000 -84.362 -171.748 -18.307 -171.749 -64.1227 -126.284 -18.3065 -126.282 -112.376 GPRESSURE: 921000 -33.8149 -121.936 -132.161 -145.837 -25.666 11.0135 44.1825 -141.464 -94.4305 PRESSAVG: 921000 20.0632 21.3896 3.54822 21.3896 -7.09196 16.0452 3.54822 16.0452 -7.68744 GPRESSAVG: 921000 20.439 22.1603 3.87885 20.5011 -7.14028 16.2763 3.31914 15.9058 -8.0527 TIMING: 921000 CPU: 2419, 0.00261319/step Wall: 2419, 0.00261319/step, 6.59032 hours remaining, 207.683594 MB of memory in use. ENERGY: 921000 649.4231 1854.3111 1847.8953 101.3124 -212750.7528 17946.1750 0.0000 0.0000 34740.0765 -155611.5593 300.7475 -190351.6358 -155515.4489 299.2553 -86.9536 -51.3038 562032.0217 1.7613 1.7487 PRESSURE: 922000 -94.7165 139.435 136.777 139.435 44.2294 -40.9869 136.779 -40.9861 -112.461 GPRESSURE: 922000 -75.8099 182.953 62.0368 -17.9131 59.8449 -114.001 221.765 -36.4836 -53.0893 PRESSAVG: 922000 35.4692 -39.067 20.9614 -39.067 -10.5324 -29.2376 20.9614 -29.2376 -29.676 GPRESSAVG: 922000 35.5409 -39.8443 20.7099 -38.9015 -10.5074 -29.1897 21.3322 -29.6244 -29.8081 TIMING: 922000 CPU: 2421.59, 0.00259308/step Wall: 2421.59, 0.00259308/step, 6.53887 hours remaining, 207.683594 MB of memory in use. ENERGY: 922000 655.8480 1869.3589 1822.2071 107.0416 -212517.0007 17824.4771 0.0000 0.0000 34458.1019 -155779.9661 298.3064 -190238.0679 -155681.3232 299.1545 -54.3159 -23.0181 560851.3237 -1.5797 -1.5915 PRESSURE: 923000 -97.8044 150.799 65.0755 150.799 259.1 -12.4778 65.0754 -12.4771 -17.887 GPRESSURE: 923000 -116.7 70.7933 68.5831 137.756 353.588 -73.4186 26.7568 -32.9094 8.35902 PRESSAVG: 923000 -21.55 -20.0625 15.8902 -20.0626 49.0182 -6.57591 15.8901 -6.57586 -14.4951 GPRESSAVG: 923000 -21.6269 -19.3663 16.0335 -19.9392 49.0412 -6.79273 15.8582 -6.03869 -14.3573 TIMING: 923000 CPU: 2424.18, 0.00259338/step Wall: 2424.18, 0.00259338/step, 6.53892 hours remaining, 207.683594 MB of memory in use. ENERGY: 923000 624.4346 1870.8291 1865.6252 99.0031 -213035.3631 18160.3608 0.0000 0.0000 34561.4854 -155853.6248 299.2014 -190415.1102 -155761.0293 298.9848 47.8028 81.7487 560769.9998 4.3243 4.3524 PRESSURE: 924000 -253.508 11.7843 -26.1146 11.7858 183.196 45.4003 -26.1137 45.3996 -68.7487 GPRESSURE: 924000 -155.321 4.81686 1.75763 52.3287 141.95 34.7159 20.6789 77.0851 -29.8563 PRESSAVG: 924000 -2.40614 -0.0889688 3.71263 -0.0889265 23.5895 1.79798 3.71265 1.79795 -17.4159 GPRESSAVG: 924000 -2.27001 -0.166501 4.0251 -0.417316 23.5739 2.18795 3.73167 1.31626 -17.5861 TIMING: 924000 CPU: 2426.78, 0.00260074/step Wall: 2426.78, 0.00260074/step, 6.55675 hours remaining, 207.683594 MB of memory in use. ENERGY: 924000 622.7326 1934.2669 1861.1567 92.8442 -212962.9439 18152.8835 0.0000 0.0000 34475.2685 -155823.7914 298.4550 -190299.0599 -155727.4151 298.3995 -46.3535 -14.4090 562926.8859 1.2558 1.2393 LDB: ============= START OF LOAD BALANCING ============== 2430.92 LDB: ============== END OF LOAD BALANCING =============== 2430.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2430.93 LDB: ============= START OF LOAD BALANCING ============== 2431.19 LDB: Largest compute 5787 load 0.022718 is 18.9% of average load 0.120142 LDB: Average compute 0.001361 is 1.1% of average load 0.120142 LDB: TIME 2431.19 LOAD: AVG 0.120142 MAX 0.171032 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.172 MB LDB: TIME 2431.19 LOAD: AVG 0.120142 MAX 0.171032 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: TIME 2431.19 LOAD: AVG 0.120142 MAX 0.171032 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: ============== END OF LOAD BALANCING =============== 2431.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2431.2 PRESSURE: 925000 68.9152 46.6369 -109.592 46.6372 -99.6432 -48.5013 -109.592 -48.5018 -67.6849 GPRESSURE: 925000 104.916 28.168 -26.3144 -8.60781 -91.3112 -30.2859 -72.5419 -88.7591 -21.0637 PRESSAVG: 925000 -4.69833 8.10572 10.484 8.10576 -13.4372 22.1981 10.484 22.1981 27.6988 GPRESSAVG: 925000 -4.70215 7.50655 10.2431 8.39124 -13.6779 22.4018 10.4669 22.2082 27.8209 TIMING: 925000 CPU: 2429.39, 0.00260836/step Wall: 2429.39, 0.00260836/step, 6.57525 hours remaining, 206.660156 MB of memory in use. ENERGY: 925000 652.2425 1863.9671 1847.8965 116.3726 -213084.5282 18205.3295 0.0000 0.0000 34485.9395 -155912.7804 298.5474 -190398.7199 -155814.8231 298.5645 -32.8043 -2.4862 562965.8600 3.1878 3.1470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 925000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 925000 WRITING COORDINATES TO RESTART FILE AT STEP 925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 926000 -313.082 -110.756 68.8868 -110.757 75.8339 -37.1402 68.8872 -37.1413 -203.089 GPRESSURE: 926000 -284.265 -106.125 88.6374 -69.2551 93.461 3.75127 70.8008 1.04054 -156.121 PRESSAVG: 926000 -29.6273 14.838 23.1174 14.838 -0.472293 -31.0886 23.1174 -31.0886 40.0742 GPRESSAVG: 926000 -29.9027 15.153 23.5124 15.0509 -0.527171 -31.434 22.7108 -30.6966 40.1166 TIMING: 926000 CPU: 2432.41, 0.00301532/step Wall: 2432.41, 0.00301532/step, 7.60029 hours remaining, 206.660156 MB of memory in use. ENERGY: 926000 619.3587 1842.1968 1844.9315 90.2660 -213040.9436 18186.5967 0.0000 0.0000 34475.7163 -155981.8776 298.4589 -190457.5939 -155890.6065 298.7622 -146.7793 -115.6417 563549.3279 3.3249 3.2289 PRESSURE: 927000 -184.29 -19.3111 -111.443 -19.3124 40.0276 -99.7289 -111.443 -99.7293 134.339 GPRESSURE: 927000 -148.411 -10.6789 -85.4681 -47.0292 94.2291 -68.487 -128.249 -70.3219 160.853 PRESSAVG: 927000 -19.3815 -13.0151 -0.424012 -13.0151 33.0856 1.92652 -0.424001 1.92654 -9.76855 GPRESSAVG: 927000 -19.1132 -13.576 -1.01983 -13.0709 33.1683 2.30643 -0.52715 1.58028 -9.99296 TIMING: 927000 CPU: 2435.01, 0.00260129/step Wall: 2435.01, 0.00260129/step, 6.55598 hours remaining, 206.660156 MB of memory in use. ENERGY: 927000 618.3612 1898.8309 1839.3207 109.9045 -212942.1006 18183.8299 0.0000 0.0000 34357.7164 -155934.1370 297.4374 -190291.8534 -155846.1656 298.4980 -3.3078 35.5572 563186.1700 1.3119 1.3540 PRESSURE: 928000 168.079 -312.885 48.3248 -312.885 93.4433 -8.65174 48.3241 -8.65086 37.0248 GPRESSURE: 928000 182.135 -296.45 53.6002 -372.524 113.544 29.0336 -35.7645 -0.304229 100.132 PRESSAVG: 928000 21.2655 -10.7774 -15.2339 -10.7774 -1.53927 32.6322 -15.234 32.6322 -28.0144 GPRESSAVG: 928000 21.3968 -11.1042 -15.1586 -11.0168 -1.44856 32.4993 -14.9862 32.5521 -28.1123 TIMING: 928000 CPU: 2437.61, 0.00259989/step Wall: 2437.61, 0.00259989/step, 6.55172 hours remaining, 206.660156 MB of memory in use. ENERGY: 928000 653.9910 1910.2708 1872.9729 106.5839 -213158.2692 18346.5569 0.0000 0.0000 34370.5269 -155897.3667 297.5483 -190267.8937 -155808.2517 298.5341 99.5156 131.9367 561509.4967 -2.7627 -2.7213 LDB: ============= START OF LOAD BALANCING ============== 2441.75 LDB: ============== END OF LOAD BALANCING =============== 2441.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2441.75 LDB: ============= START OF LOAD BALANCING ============== 2442.01 LDB: Largest compute 5787 load 0.021829 is 18.2% of average load 0.120208 LDB: Average compute 0.001359 is 1.1% of average load 0.120208 LDB: TIME 2442.01 LOAD: AVG 0.120208 MAX 0.174693 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 2442.01 LOAD: AVG 0.120208 MAX 0.174693 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: TIME 2442.01 LOAD: AVG 0.120208 MAX 0.174693 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: ============== END OF LOAD BALANCING =============== 2442.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2442.02 PRESSURE: 929000 -224.677 -67.648 132.192 -67.6493 23.9387 35.5473 132.193 35.5467 -186.469 GPRESSURE: 929000 -176.232 -130.737 1.02112 -104.098 18.3013 61.3123 149.289 134.707 -131.677 PRESSAVG: 929000 -9.81802 -1.71502 0.566339 -1.71504 17.7102 -17.2239 0.566339 -17.2239 9.30137 GPRESSAVG: 929000 -10.0374 -1.62773 0.932205 -1.81931 17.8492 -17.1544 0.47244 -17.0193 9.647 TIMING: 929000 CPU: 2440.21, 0.00260476/step Wall: 2440.21, 0.00260476/step, 6.56326 hours remaining, 208.195312 MB of memory in use. ENERGY: 929000 677.2246 1916.6310 1862.8522 111.9801 -212600.1044 17917.0641 0.0000 0.0000 34495.3848 -155618.9675 298.6292 -190114.3523 -155522.4732 298.8341 -129.0690 -96.5360 562693.0139 5.7312 5.8196 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 930000 WRITING COORDINATES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 930000 -24.7094 -20.9077 -90.9871 -20.9084 -93.4953 3.85285 -90.9877 3.85297 -309.261 GPRESSURE: 930000 -19.7262 -35.2744 -66.1742 -53.1735 -14.4185 7.02908 -27.8785 7.44716 -304.841 PRESSAVG: 930000 5.5611 8.77253 -3.34418 8.77251 -7.5498 14.8583 -3.34418 14.8584 -0.725294 GPRESSAVG: 930000 5.78299 9.09288 -3.16651 8.49644 -7.83157 14.3769 -3.78682 14.9607 -0.558847 TIMING: 930000 CPU: 2442.82, 0.00260221/step Wall: 2442.82, 0.00260221/step, 6.55613 hours remaining, 208.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930000 659.5213 1866.8170 1850.6788 107.8131 -213122.4638 18075.9989 0.0000 0.0000 34670.7767 -155890.8581 300.1476 -190561.6348 -155800.6289 298.8918 -142.4887 -112.9951 561654.4160 -0.9047 -0.8691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 930000 WRITING VELOCITIES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 931000 32.7635 2.37265 -0.229752 2.37214 71.107 97.0878 -0.230462 97.0868 129.383 GPRESSURE: 931000 65.9879 -33.2986 22.6822 -21.3701 95.3015 115.25 -0.939444 69.2062 167.927 PRESSAVG: 931000 -3.22913 5.60466 -22.767 5.60462 2.06589 49.6383 -22.767 49.6383 10.1461 GPRESSAVG: 931000 -3.04234 5.18198 -23.125 5.98983 2.14898 49.8175 -22.081 49.6204 9.90177 TIMING: 931000 CPU: 2445.41, 0.00259667/step Wall: 2445.41, 0.00259667/step, 6.54145 hours remaining, 208.781250 MB of memory in use. ENERGY: 931000 645.3538 1866.9417 1868.0684 103.6930 -212805.3746 18288.0273 0.0000 0.0000 34380.8479 -155652.4426 297.6376 -190033.2905 -155559.4335 299.1505 77.7511 109.7390 562211.8410 2.9943 3.0028 PRESSURE: 932000 -114.1 45.305 -98.042 45.3059 22.4441 -89.8237 -98.0425 -89.8244 32.3393 GPRESSURE: 932000 -38.1263 20.5842 -137.592 30.4376 33.3492 -55.8155 -105.325 7.57102 46.2317 PRESSAVG: 932000 38.5816 8.81042 -17.1695 8.81039 -25.0501 16.9333 -17.1695 16.9333 -9.71284 GPRESSAVG: 932000 38.7862 8.89038 -16.8088 9.18787 -25.4916 16.817 -17.1019 16.9328 -9.58705 TIMING: 932000 CPU: 2448.01, 0.00259445/step Wall: 2448.01, 0.00259446/step, 6.53514 hours remaining, 208.781250 MB of memory in use. ENERGY: 932000 654.9974 1871.0890 1864.2855 116.0432 -213060.0439 18264.2634 0.0000 0.0000 34481.4577 -155807.9078 298.5086 -190289.3655 -155710.4733 299.7550 -19.7721 13.8182 562512.9194 1.2729 1.2359 LDB: ============= START OF LOAD BALANCING ============== 2452.15 LDB: ============== END OF LOAD BALANCING =============== 2452.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2452.15 LDB: ============= START OF LOAD BALANCING ============== 2452.41 LDB: Largest compute 5787 load 0.022081 is 18.4% of average load 0.120196 LDB: Average compute 0.001362 is 1.1% of average load 0.120196 LDB: TIME 2452.42 LOAD: AVG 0.120196 MAX 0.174899 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.785 MB LDB: TIME 2452.42 LOAD: AVG 0.120196 MAX 0.174899 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: TIME 2452.42 LOAD: AVG 0.120196 MAX 0.174899 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: ============== END OF LOAD BALANCING =============== 2452.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2452.42 PRESSURE: 933000 88.3604 -30.6048 100.544 -30.6055 36.2844 -101.163 100.544 -101.163 58.4968 GPRESSURE: 933000 133.093 -48.0259 -21.18 -52.4001 62.6273 -128.001 157.136 -102.202 99.8677 PRESSAVG: 933000 -0.379223 -11.4608 -25.7757 -11.4608 19.9195 13.1081 -25.7757 13.1081 -14.7552 GPRESSAVG: 933000 -0.889068 -11.0346 -26.0683 -11.5273 20.1306 13.2594 -25.8108 13.0111 -14.4667 TIMING: 933000 CPU: 2450.62, 0.00261271/step Wall: 2450.62, 0.00261271/step, 6.58039 hours remaining, 208.312500 MB of memory in use. ENERGY: 933000 639.5239 1864.3683 1871.1535 102.8192 -213064.4695 18411.8342 0.0000 0.0000 34398.2203 -155776.5500 297.7880 -190174.7704 -155673.8497 299.2640 61.0472 98.5294 564481.1053 1.5950 1.5916 PRESSURE: 934000 106.106 38.7154 47.6109 38.7151 -277.382 70.1211 47.612 70.12 124.42 GPRESSURE: 934000 165.235 21.9935 112.395 -49.5842 -268.067 -26.4449 22.6544 82.7755 153.27 PRESSAVG: 934000 -46.3263 29.3414 9.66477 29.3415 22.2986 28.4161 9.66474 28.4161 35.6082 GPRESSAVG: 934000 -46.3716 29.0885 9.81674 29.1128 22.3455 28.2539 9.5404 28.5257 35.7363 TIMING: 934000 CPU: 2453.22, 0.00259644/step Wall: 2453.22, 0.00259644/step, 6.53871 hours remaining, 208.515625 MB of memory in use. ENERGY: 934000 653.4521 1904.5040 1858.4051 104.2733 -213586.2615 18327.9573 0.0000 0.0000 34534.1390 -156203.5307 298.9647 -190737.6697 -156115.2819 298.7359 -15.6189 16.8124 561263.3744 3.8602 3.9034 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 935000 WRITING COORDINATES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 935000 47.1238 26.9174 -36.8372 26.9163 136.91 -38.5912 -36.8378 -38.5909 8.34316 GPRESSURE: 935000 111.951 20.0034 -28.3105 69.6415 141.078 28.3267 -109.343 -38.5667 41.2261 PRESSAVG: 935000 15.1295 -0.211506 -23.8503 -0.211529 -23.1695 -1.88793 -23.8503 -1.88791 14.4419 GPRESSAVG: 935000 15.2417 -0.558681 -23.9146 -0.0847165 -22.963 -2.12034 -23.8212 -1.79102 14.1064 TIMING: 935000 CPU: 2455.83, 0.00261271/step Wall: 2455.83, 0.00261271/step, 6.57896 hours remaining, 208.515625 MB of memory in use. ENERGY: 935000 626.1315 1910.4539 1864.5819 105.2555 -212997.4690 18287.4023 0.0000 0.0000 34267.1937 -155936.4502 296.6537 -190203.6440 -155844.8321 298.3487 64.1258 98.0849 562442.2766 2.1340 2.1284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 935000 PRESSURE: 936000 110.722 12.1397 -41.0712 12.1396 124.486 -32.3127 -41.0708 -32.3129 347.294 GPRESSURE: 936000 149.674 -19.5099 -58.835 26.1055 186.811 -10.9807 -31.4742 -78.4992 338.831 PRESSAVG: 936000 12.1753 21.3638 58.0633 21.3638 -17.3301 9.94218 58.0633 9.9421 12.3187 GPRESSAVG: 936000 11.9948 21.6823 57.7117 21.4034 -17.3886 10.2219 58.2893 9.76776 12.3136 TIMING: 936000 CPU: 2458.42, 0.00259568/step Wall: 2458.42, 0.00259568/step, 6.53535 hours remaining, 208.515625 MB of memory in use. ENERGY: 936000 616.1903 1885.9061 1871.8317 109.4526 -213375.9975 18321.1736 0.0000 0.0000 34247.0241 -156324.4191 296.4791 -190571.4432 -156231.1664 297.8859 194.1676 225.1054 560622.6945 2.3880 2.3066 LDB: ============= START OF LOAD BALANCING ============== 2462.56 LDB: ============== END OF LOAD BALANCING =============== 2462.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2462.56 LDB: ============= START OF LOAD BALANCING ============== 2462.83 LDB: Largest compute 5787 load 0.020124 is 16.8% of average load 0.120087 LDB: Average compute 0.001361 is 1.1% of average load 0.120087 LDB: TIME 2462.83 LOAD: AVG 0.120087 MAX 0.174128 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.602 MB LDB: TIME 2462.83 LOAD: AVG 0.120087 MAX 0.174128 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: TIME 2462.83 LOAD: AVG 0.120087 MAX 0.174128 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2462.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2462.84 PRESSURE: 937000 -169.257 -31.9582 -18.4196 -31.9583 211.756 -24.5888 -18.4193 -24.5886 -81.8592 GPRESSURE: 937000 -91.8346 -20.4555 -90.2546 -45.4757 206.364 -34.1623 6.26672 -12.9041 -70.0155 PRESSAVG: 937000 -18.7856 -9.08681 -5.27586 -9.08681 14.2622 4.18463 -5.27583 4.18465 0.638567 GPRESSAVG: 937000 -18.8313 -9.19916 -5.27853 -8.92083 14.2306 3.7359 -5.79319 4.3483 0.77472 TIMING: 937000 CPU: 2461.03, 0.00260479/step Wall: 2461.03, 0.00260479/step, 6.55755 hours remaining, 207.429688 MB of memory in use. ENERGY: 937000 675.5641 1841.2905 1876.1442 111.8395 -213290.2352 18317.0538 0.0000 0.0000 34557.6489 -155910.6941 299.1682 -190468.3430 -155823.4798 298.2958 -13.1203 14.8379 561505.2259 -1.2949 -1.2753 PRESSURE: 938000 84.4805 1.17181 68.2823 1.17224 16.1504 -123.237 68.2816 -123.236 110.664 GPRESSURE: 938000 139.591 39.0397 66.1686 -12.2051 57.8422 -116.909 47.974 -54.4102 111.32 PRESSAVG: 938000 -3.03384 27.3819 -3.49602 27.3819 4.79487 -36.4459 -3.49604 -36.4459 16.3145 GPRESSAVG: 938000 -2.81352 27.6711 -3.1215 26.9795 4.69415 -35.8448 -3.28188 -36.5972 16.3026 TIMING: 938000 CPU: 2463.63, 0.0025967/step Wall: 2463.63, 0.0025967/step, 6.53647 hours remaining, 207.632812 MB of memory in use. ENERGY: 938000 650.3341 1871.0160 1871.9547 106.4494 -213362.9223 18520.6550 0.0000 0.0000 34499.5801 -155842.9331 298.6655 -190342.5132 -155744.0020 298.3828 70.4315 102.9177 561315.0204 6.0252 6.0611 PRESSURE: 939000 38.5242 4.80133 27.0169 4.80113 7.47988 281.081 27.017 281.08 104.237 GPRESSURE: 939000 -6.32942 49.3725 -22.8563 -52.3553 84.2063 226.119 83.9175 289.582 172.584 PRESSAVG: 939000 5.88697 -27.2884 -2.34176 -27.2884 26.3545 1.00641 -2.34174 1.00643 -28.2064 GPRESSAVG: 939000 5.57955 -26.9946 -2.47039 -28.0073 26.4312 0.488112 -2.53734 1.24616 -28.1726 TIMING: 939000 CPU: 2466.23, 0.00260096/step Wall: 2466.23, 0.00260096/step, 6.54646 hours remaining, 207.632812 MB of memory in use. ENERGY: 939000 661.0386 1857.0531 1842.2060 104.3620 -213206.3725 18410.9431 0.0000 0.0000 34469.7098 -155861.0600 298.4069 -190330.7698 -155765.8868 299.3884 50.0803 83.4870 562334.3880 1.3450 1.2794 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 940000 WRITING COORDINATES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 940000 27.2574 -50.5909 28.7284 -50.5897 61.1391 48.5486 28.7303 48.5491 92.0176 GPRESSURE: 940000 23.2752 -52.0054 -35.2035 28.6739 128.389 22.5921 105.585 36.1843 145.209 PRESSAVG: 940000 51.7824 -12.9365 16.5346 -12.9365 -24.5707 -2.08194 16.5345 -2.08196 -19.9494 GPRESSAVG: 940000 51.6609 -13.1561 16.3338 -12.7061 -24.2605 -2.01873 16.2916 -1.92343 -20.2239 TIMING: 940000 CPU: 2469.31, 0.00308393/step Wall: 2469.31, 0.00308393/step, 7.76122 hours remaining, 207.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940000 661.6110 1893.6598 1855.0821 96.6894 -212749.2793 18132.0491 0.0000 0.0000 34475.7801 -155634.4076 298.4595 -190110.1877 -155538.1275 299.1280 60.1380 98.9576 560194.1857 2.4208 2.3922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 940000 LDB: ============= START OF LOAD BALANCING ============== 2473.47 LDB: ============== END OF LOAD BALANCING =============== 2473.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2473.47 LDB: ============= START OF LOAD BALANCING ============== 2473.73 LDB: Largest compute 5787 load 0.022445 is 18.7% of average load 0.120200 LDB: Average compute 0.001358 is 1.1% of average load 0.120200 LDB: TIME 2473.73 LOAD: AVG 0.1202 MAX 0.175623 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 2473.73 LOAD: AVG 0.1202 MAX 0.175623 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.035 MB LDB: TIME 2473.73 LOAD: AVG 0.1202 MAX 0.175623 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.035 MB LDB: ============== END OF LOAD BALANCING =============== 2473.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2473.74 PRESSURE: 941000 2.01251 47.5389 -63.0257 47.5404 191.95 53.0737 -63.0259 53.0743 -24.7892 GPRESSURE: 941000 27.924 -38.1995 -83.4908 58.0629 251.825 68.6681 -56.4113 -7.7008 6.50557 PRESSAVG: 941000 23.0658 3.8024 -17.1781 3.80241 14.2564 20.2507 -17.1782 20.2507 -21.4308 GPRESSAVG: 941000 23.3479 3.53511 -17.1728 4.25853 13.9135 20.6705 -17.2922 20.0711 -21.4041 TIMING: 941000 CPU: 2471.93, 0.00261957/step Wall: 2471.93, 0.00261957/step, 6.59186 hours remaining, 207.800781 MB of memory in use. ENERGY: 941000 619.7884 1846.6416 1905.4942 119.8442 -212676.4533 18141.7264 0.0000 0.0000 34482.0043 -155560.9543 298.5134 -190042.9586 -155467.4774 300.2324 56.3909 95.4182 560082.1551 5.2971 5.2857 PRESSURE: 942000 45.7526 52.6424 69.2061 52.6432 -234.517 62.6023 69.2064 62.6002 -287.545 GPRESSURE: 942000 80.426 67.915 99.1108 97.056 -248.455 110.83 96.707 69.8951 -205.479 PRESSAVG: 942000 -31.7732 15.8897 -1.28757 15.8897 18.4366 3.91699 -1.28757 3.917 4.46076 GPRESSAVG: 942000 -32.0818 16.2728 -1.26317 15.5749 18.589 3.64559 -1.40849 3.76939 4.80893 TIMING: 942000 CPU: 2474.53, 0.00260082/step Wall: 2474.53, 0.00260082/step, 6.54394 hours remaining, 207.800781 MB of memory in use. ENERGY: 942000 666.1778 1921.2934 1859.4922 122.8768 -212911.2949 18034.5640 0.0000 0.0000 34776.8163 -155530.0742 301.0656 -190306.8906 -155434.9651 300.4496 -158.7698 -124.5027 562793.4102 -2.9586 -2.8946 PRESSURE: 943000 -206.05 189.891 -2.02144 189.891 -238.786 -18.2001 -2.02249 -18.1995 -164.447 GPRESSURE: 943000 -210.675 220.951 52.0035 149.752 -184.174 -25.3235 48.503 28.4607 -112.475 PRESSAVG: 943000 -9.50789 7.3104 18.5499 7.3104 -4.32423 -3.88597 18.5499 -3.88597 -8.72002 GPRESSAVG: 943000 -9.36148 6.91261 18.7983 7.42726 -4.29464 -3.77816 18.9213 -3.67289 -9.16487 TIMING: 943000 CPU: 2477.13, 0.00260042/step Wall: 2477.13, 0.00260042/step, 6.54222 hours remaining, 207.800781 MB of memory in use. ENERGY: 943000 639.2420 1869.8940 1872.1929 116.9587 -212902.3752 18023.7787 0.0000 0.0000 34529.3048 -155851.0041 298.9228 -190380.3089 -155756.8893 299.2254 -203.0944 -169.1083 564187.2961 -7.5174 -7.6070 PRESSURE: 944000 95.2511 192.04 -163.016 192.039 -33.8504 -43.1072 -163.015 -43.1082 256.755 GPRESSURE: 944000 83.8889 193.385 -161.333 121.04 66.4889 -25.2033 -222.742 -48.9555 268.973 PRESSAVG: 944000 -1.88182 11.7427 -5.51447 11.7427 4.37298 -5.97931 -5.51448 -5.9793 -4.08155 GPRESSAVG: 944000 -1.68952 11.9774 -5.54743 11.4985 4.23458 -5.90404 -5.36657 -5.88966 -4.02237 TIMING: 944000 CPU: 2479.73, 0.00259549/step Wall: 2479.73, 0.00259549/step, 6.52911 hours remaining, 207.800781 MB of memory in use. ENERGY: 944000 640.0326 1905.9297 1813.8741 100.2730 -212889.8255 18414.4915 0.0000 0.0000 34429.1298 -155586.0948 298.0556 -190015.2246 -155496.5639 298.3216 106.0520 139.7835 564173.7514 -0.5301 -0.4924 LDB: ============= START OF LOAD BALANCING ============== 2483.87 LDB: ============== END OF LOAD BALANCING =============== 2483.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2483.87 LDB: ============= START OF LOAD BALANCING ============== 2484.13 LDB: Largest compute 5787 load 0.022430 is 18.7% of average load 0.120083 LDB: Average compute 0.001355 is 1.1% of average load 0.120083 LDB: TIME 2484.13 LOAD: AVG 0.120083 MAX 0.171751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.25 MB LDB: TIME 2484.13 LOAD: AVG 0.120083 MAX 0.171751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.254 MB LDB: TIME 2484.13 LOAD: AVG 0.120083 MAX 0.171751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2484.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2484.14 PRESSURE: 945000 -29.348 -24.3464 34.4901 -24.346 -43.3615 130.201 34.4905 130.2 11.88 GPRESSURE: 945000 40.4586 -51.008 81.8339 -72.0848 -57.9622 57.0227 -39.6493 93.4346 75.0722 PRESSAVG: 945000 -5.22896 -4.13878 13.6719 -4.13877 -14.6926 -1.05201 13.6719 -1.05203 10.8435 GPRESSAVG: 945000 -5.30676 -4.5679 13.6046 -3.95824 -14.5187 -1.21902 13.6642 -0.999175 11.0585 TIMING: 945000 CPU: 2482.34, 0.0026112/step Wall: 2482.34, 0.0026112/step, 6.5679 hours remaining, 208.308594 MB of memory in use. ENERGY: 945000 662.3613 1835.3755 1863.7922 94.7279 -213346.2448 18253.8781 0.0000 0.0000 34612.3571 -156023.7526 299.6418 -190636.1098 -155934.7735 299.0437 -20.2765 19.1895 562629.3542 -3.0260 -2.9223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 945000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 945000 WRITING COORDINATES TO RESTART FILE AT STEP 945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 946000 -71.3849 -18.5349 -111.906 -18.536 58.8761 90.1745 -111.906 90.1739 81.859 GPRESSURE: 946000 -121.735 -23.665 -109.267 58.3107 120.713 62.5527 -97.858 139.983 166.785 PRESSAVG: 946000 -31.3552 -8.37186 4.87803 -8.37182 3.82201 9.00383 4.87802 9.00382 30.6426 GPRESSAVG: 946000 -31.4784 -8.21826 4.79032 -8.10027 4.00251 9.10087 4.77428 8.8232 30.6302 TIMING: 946000 CPU: 2484.96, 0.00261835/step Wall: 2484.96, 0.00261835/step, 6.58516 hours remaining, 208.511719 MB of memory in use. ENERGY: 946000 665.1977 1841.8574 1859.4765 108.5524 -213219.5474 18483.8736 0.0000 0.0000 34522.0194 -155738.5704 298.8598 -190260.5898 -155648.0091 298.3280 23.1167 55.2542 562810.3143 1.0365 1.0514 PRESSURE: 947000 57.481 -56.8939 -17.3082 -56.8949 -143.823 -75.1367 -17.3069 -75.1368 99.868 GPRESSURE: 947000 97.482 -26.0672 -37.4703 -39.076 -89.6184 -66.227 -78.45 -50.0999 105.74 PRESSAVG: 947000 -16.3035 -13.0913 19.9214 -13.0914 -15.0007 8.50568 19.9214 8.50567 34.2705 GPRESSAVG: 947000 -16.2769 -13.0249 19.6238 -13.3888 -14.9493 8.59106 20.5379 8.22559 34.0623 TIMING: 947000 CPU: 2487.56, 0.00259922/step Wall: 2487.56, 0.00259922/step, 6.53631 hours remaining, 208.511719 MB of memory in use. ENERGY: 947000 653.5788 1887.2714 1855.5077 105.8400 -213131.7487 18124.5579 0.0000 0.0000 34470.4546 -156034.5384 298.4134 -190504.9930 -155943.9403 298.8860 4.5085 37.8678 562734.7812 0.9888 0.9454 PRESSURE: 948000 -111.923 -126.215 -116.242 -126.215 121.918 -159.097 -116.242 -159.097 -51.2228 GPRESSURE: 948000 -25.9336 -130.535 -155.097 -191.326 179.271 -124.815 -57.1853 -166.055 -94.8334 PRESSAVG: 948000 -1.01857 7.77352 -3.47769 7.77351 5.95572 0.923825 -3.4777 0.923829 -10.7019 GPRESSAVG: 948000 -1.09886 8.24211 -3.37798 7.42027 6.09507 0.838479 -3.75408 1.26844 -10.5351 TIMING: 948000 CPU: 2490.15, 0.00259891/step Wall: 2490.15, 0.00259891/step, 6.53482 hours remaining, 208.511719 MB of memory in use. ENERGY: 948000 670.2070 1901.9161 1851.9678 112.4955 -213090.9203 18262.2441 0.0000 0.0000 34404.7484 -155887.3414 297.8446 -190292.0898 -155799.6410 298.2166 -13.7428 19.5013 562107.6339 -1.9216 -1.8463 LDB: ============= START OF LOAD BALANCING ============== 2494.3 LDB: ============== END OF LOAD BALANCING =============== 2494.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2494.3 LDB: ============= START OF LOAD BALANCING ============== 2494.56 LDB: Largest compute 5787 load 0.021010 is 17.5% of average load 0.120228 LDB: Average compute 0.001353 is 1.1% of average load 0.120228 LDB: TIME 2494.56 LOAD: AVG 0.120228 MAX 0.174169 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.605 MB LDB: TIME 2494.56 LOAD: AVG 0.120228 MAX 0.174169 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: TIME 2494.56 LOAD: AVG 0.120228 MAX 0.174169 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2494.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2494.57 PRESSURE: 949000 366.321 -103.742 -4.32406 -103.741 -79.5074 -31.8998 -4.32424 -31.8993 159.767 GPRESSURE: 949000 416.455 -52.3419 11.5096 -129.351 -58.1458 12.8435 -0.652419 11.9815 208.089 PRESSAVG: 949000 31.2093 16.9042 -24.8771 16.9042 -37.0007 13.9639 -24.877 13.9638 -2.27172 GPRESSAVG: 949000 31.4136 16.7121 -25.0474 17.3445 -37.2879 13.3788 -24.9423 14.1118 -2.39507 TIMING: 949000 CPU: 2492.77, 0.00261091/step Wall: 2492.77, 0.00261091/step, 6.56427 hours remaining, 208.050781 MB of memory in use. ENERGY: 949000 604.9521 1808.5262 1865.8409 106.0180 -213441.2003 18492.0097 0.0000 0.0000 34657.6932 -155906.1602 300.0343 -190563.8535 -155808.8594 298.7543 148.8602 188.7995 561270.2790 -2.6877 -2.7565 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 950000 WRITING COORDINATES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 950000 -63.0452 -115.052 56.1818 -115.051 -62.0887 26.6583 56.1814 26.6582 -26.2017 GPRESSURE: 950000 -14.7121 -42.9348 62.1485 -128.855 -57.3358 -14.8244 29.0465 77.5483 37.1981 PRESSAVG: 950000 19.8827 8.06732 3.18875 8.06734 -3.61503 -7.83128 3.18878 -7.8313 -0.60066 GPRESSAVG: 950000 19.7887 8.18213 3.09368 8.13809 -3.63296 -7.37162 3.45523 -8.08518 -0.424313 TIMING: 950000 CPU: 2495.38, 0.00261397/step Wall: 2495.38, 0.00261397/step, 6.57122 hours remaining, 208.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950000 621.2766 1915.8887 1851.2970 112.6629 -212777.8935 18195.1325 0.0000 0.0000 34458.6831 -155622.9527 298.3115 -190081.6358 -155533.5335 299.0712 -50.4452 -11.6166 561593.5049 5.2224 5.2438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 950000 PRESSURE: 951000 -334.166 36.6842 -19.841 36.6846 -92.6637 -58.8548 -19.8403 -58.8538 -115.817 GPRESSURE: 951000 -272.343 17.0258 -60.6083 53.175 -93.472 -75.8747 16.8361 -37.8403 -79.3732 PRESSAVG: 951000 -25.4187 23.1139 13.0173 23.1139 20.7241 -17.8372 13.0173 -17.8372 6.69637 GPRESSAVG: 951000 -25.3977 22.9913 13.1677 22.9317 20.9838 -17.7178 12.7766 -18.0515 6.64649 TIMING: 951000 CPU: 2497.97, 0.00259551/step Wall: 2497.97, 0.00259551/step, 6.5241 hours remaining, 208.175781 MB of memory in use. ENERGY: 951000 651.2580 1873.9891 1843.9595 112.3920 -212822.4074 18062.5045 0.0000 0.0000 34512.7804 -155765.5239 298.7798 -190278.3043 -155670.8233 299.0184 -180.8821 -148.3962 562869.8786 0.6673 0.7442 PRESSURE: 952000 242.107 33.1882 130.395 33.1884 18.4927 -61.6444 130.394 -61.645 71.8715 GPRESSURE: 952000 268.975 141.092 4.70003 -57.4687 46.3594 -10.9114 175.871 -92.9333 110.255 PRESSAVG: 952000 22.5882 -10.0101 25.5278 -10.0102 -17.9158 16.2042 25.5278 16.2042 -4.43788 GPRESSAVG: 952000 22.3299 -9.82001 25.5721 -9.91778 -17.8975 15.6953 25.7705 16.7833 -4.33647 TIMING: 952000 CPU: 2500.57, 0.00259273/step Wall: 2500.57, 0.00259273/step, 6.51641 hours remaining, 208.175781 MB of memory in use. ENERGY: 952000 628.3948 1932.7987 1859.8618 98.6710 -212996.9679 18337.0721 0.0000 0.0000 34443.9271 -155696.2424 298.1837 -190140.1695 -155603.6431 298.8719 110.8238 141.8632 562021.7572 0.0782 0.0320 LDB: ============= START OF LOAD BALANCING ============== 2504.71 LDB: ============== END OF LOAD BALANCING =============== 2504.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2504.71 LDB: ============= START OF LOAD BALANCING ============== 2504.97 LDB: Largest compute 5787 load 0.022606 is 18.8% of average load 0.120110 LDB: Average compute 0.001360 is 1.1% of average load 0.120110 LDB: TIME 2504.97 LOAD: AVG 0.12011 MAX 0.173946 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.969 MB LDB: TIME 2504.98 LOAD: AVG 0.12011 MAX 0.173946 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.969 MB LDB: TIME 2504.98 LOAD: AVG 0.12011 MAX 0.173946 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.969 MB LDB: ============== END OF LOAD BALANCING =============== 2504.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2504.98 PRESSURE: 953000 25.4839 -3.02567 -113.468 -3.02567 -4.30106 -98.5791 -113.467 -98.5805 -140.17 GPRESSURE: 953000 70.9845 -33.6709 -134.18 20.4101 -17.6385 -89.6858 -123.828 -64.8169 -84.1551 PRESSAVG: 953000 27.2949 -19.2509 -15.8634 -19.251 -2.04564 35.7512 -15.8634 35.7512 -22.3562 GPRESSAVG: 953000 27.5189 -19.2998 -15.5667 -19.2796 -2.10015 36.0499 -16.531 35.5033 -22.4058 TIMING: 953000 CPU: 2503.18, 0.00260797/step Wall: 2503.18, 0.00260797/step, 6.55397 hours remaining, 207.480469 MB of memory in use. ENERGY: 953000 629.3075 1901.8888 1863.8285 106.1658 -212583.3806 17916.7374 0.0000 0.0000 34682.4042 -155483.0483 300.2482 -190165.4525 -155393.3573 299.9651 -39.6624 -10.2697 561822.6316 0.9643 1.0043 PRESSURE: 954000 -24.2152 -35.6021 -116.653 -35.6031 -105.774 -40.5069 -116.653 -40.5065 95.6971 GPRESSURE: 954000 10.6416 17.2452 -145.625 -66.0172 -49.4378 -133.116 -18.1047 -61.0199 108.627 PRESSAVG: 954000 0.78174 -0.0985359 -33.4515 -0.0985156 1.10249 -9.59997 -33.4515 -9.59995 7.75001 GPRESSAVG: 954000 0.975694 0.324837 -33.592 -0.271331 0.985419 -9.69221 -33.0539 -9.43698 7.74093 TIMING: 954000 CPU: 2505.77, 0.00259304/step Wall: 2505.77, 0.00259304/step, 6.51573 hours remaining, 207.480469 MB of memory in use. ENERGY: 954000 656.6933 1840.9470 1901.7498 107.4179 -213333.7779 18300.2465 0.0000 0.0000 34880.3043 -155646.4191 301.9615 -190526.7234 -155549.7571 299.8620 -11.4306 23.2769 561315.3115 3.2114 3.2340 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 955000 WRITING COORDINATES TO RESTART FILE AT STEP 955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 955000 -135.395 11.9357 96.6851 11.9354 285.246 -4.36841 96.6849 -4.36816 109.647 GPRESSURE: 955000 -108.608 -56.4829 86.9758 27.7572 346.83 -59.0181 88.3952 -3.8562 136.094 PRESSAVG: 955000 -69.4561 -21.7113 3.97017 -21.7113 3.40807 -18.5555 3.97016 -18.5555 51.013 GPRESSAVG: 955000 -69.6038 -21.9988 4.15866 -22.0007 3.43271 -18.6327 3.75093 -18.5958 50.9444 TIMING: 955000 CPU: 2508.47, 0.00270237/step Wall: 2508.47, 0.00270237/step, 6.7897 hours remaining, 207.480469 MB of memory in use. ENERGY: 955000 629.3793 1854.8083 1871.0113 109.3211 -213162.7997 18362.0557 0.0000 0.0000 34379.3806 -155956.8433 297.6249 -190336.2240 -155870.4994 299.1990 86.4992 124.7720 561847.8948 -5.0117 -5.0755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 955000 PRESSURE: 956000 181.761 -113.826 -1.86898 -113.827 174.509 54.9637 -1.86985 54.9642 182.983 GPRESSURE: 956000 155.486 -115.593 -28.8542 -93.8813 284.883 -22.5979 49.3288 217.202 202.575 PRESSAVG: 956000 -7.86819 11.8531 -9.45617 11.8531 31.2216 17.3717 -9.4562 17.3717 -22.8099 GPRESSAVG: 956000 -7.8708 11.8781 -9.48906 12.0081 31.1978 17.3935 -9.50992 17.3043 -22.7048 TIMING: 956000 CPU: 2511.07, 0.00260048/step Wall: 2511.07, 0.00260048/step, 6.53297 hours remaining, 207.480469 MB of memory in use. ENERGY: 956000 604.2320 1880.7505 1824.9237 109.3669 -212952.8946 18197.4188 0.0000 0.0000 34616.4842 -155719.7184 299.6776 -190336.2026 -155621.2539 298.9215 179.7507 214.3144 561605.0035 0.1812 0.2074 LDB: ============= START OF LOAD BALANCING ============== 2515.21 LDB: ============== END OF LOAD BALANCING =============== 2515.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2515.21 LDB: ============= START OF LOAD BALANCING ============== 2515.48 LDB: Largest compute 5787 load 0.021974 is 18.3% of average load 0.120247 LDB: Average compute 0.001361 is 1.1% of average load 0.120247 LDB: TIME 2515.48 LOAD: AVG 0.120247 MAX 0.174169 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.227 MB LDB: TIME 2515.48 LOAD: AVG 0.120247 MAX 0.174169 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.297 MB LDB: TIME 2515.48 LOAD: AVG 0.120247 MAX 0.174169 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2515.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2515.49 PRESSURE: 957000 193.926 161.631 41.0708 161.631 -65.2731 -205.708 41.0721 -205.708 68.0594 GPRESSURE: 957000 267.982 131.62 47.5204 140.633 -57.9071 -206.157 81.6111 -119.847 102.858 PRESSAVG: 957000 33.9043 30.8112 10.4824 30.8112 -20.54 -9.43258 10.4824 -9.43258 9.26163 GPRESSAVG: 957000 33.8741 31.1483 10.3528 30.7451 -20.3692 -9.39176 10.2652 -9.3288 8.97003 TIMING: 957000 CPU: 2513.68, 0.0026129/step Wall: 2513.68, 0.0026129/step, 6.56347 hours remaining, 208.902344 MB of memory in use. ENERGY: 957000 621.9170 1854.1405 1822.8715 115.7660 -212910.0857 18162.7838 0.0000 0.0000 34263.0159 -156069.5909 296.6176 -190332.6068 -155975.9933 298.8719 65.5707 104.3111 560472.7273 7.5420 7.4917 PRESSURE: 958000 -218.498 121.101 -86.5663 121.1 75.339 92.4313 -86.5664 92.4298 -130.397 GPRESSURE: 958000 -206.56 76.1752 -41.697 137.401 128.432 49.3266 -134.367 140.201 -76.0416 PRESSAVG: 958000 5.23514 14.6725 44.1779 14.6725 -28.6024 -2.52398 44.1779 -2.524 41.1043 GPRESSAVG: 958000 5.22739 14.732 44.1024 14.9193 -28.7857 -2.72379 44.6923 -2.60506 41.1406 TIMING: 958000 CPU: 2516.29, 0.00260113/step Wall: 2516.29, 0.00260113/step, 6.53317 hours remaining, 208.902344 MB of memory in use. ENERGY: 958000 637.1638 1887.5274 1841.8278 103.5995 -212875.6952 17989.3733 0.0000 0.0000 34429.1236 -155987.0797 298.0556 -190416.2033 -155894.1000 298.5822 -91.1853 -51.3897 562307.5383 5.9123 5.8608 PRESSURE: 959000 -110.095 43.4081 -28.8172 43.4079 -115.606 -167.404 -28.8169 -167.405 67.5952 GPRESSURE: 959000 -83.8264 44.2796 -36.2024 -8.45313 -73.7428 -164.799 -3.12903 -143.343 107.497 PRESSAVG: 959000 -20.533 23.8905 12.1202 23.8905 21.8999 -10.4743 12.1202 -10.4743 -11.0927 GPRESSAVG: 959000 -20.5499 23.4116 11.884 23.7359 21.9553 -10.5267 12.51 -10.3582 -11.1816 TIMING: 959000 CPU: 2518.89, 0.00260254/step Wall: 2518.89, 0.00260254/step, 6.53599 hours remaining, 208.902344 MB of memory in use. ENERGY: 959000 620.6085 1910.5416 1835.7498 114.3009 -213358.9342 18226.1658 0.0000 0.0000 34375.9123 -156275.6554 297.5949 -190651.5677 -156185.2471 297.7189 -52.7018 -16.6907 562634.1926 -3.2420 -3.2587 PRESSURE: 960000 -96.85 -63.564 35.455 -63.5642 101.331 157.24 35.4547 157.238 49.4291 GPRESSURE: 960000 -58.6191 -109.177 51.5963 -49.3466 116.822 107.692 52.225 100.343 75.9164 PRESSAVG: 960000 24.4577 19.317 8.63521 19.317 6.70746 -12.0676 8.63522 -12.0676 -38.6177 GPRESSAVG: 960000 24.6381 19.4302 8.38421 19.4405 6.86077 -12.3238 9.07293 -12.0655 -38.7241 TIMING: 960000 CPU: 2521.48, 0.00259334/step Wall: 2521.48, 0.00259334/step, 6.51216 hours remaining, 208.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960000 651.6914 1916.3460 1848.5280 105.7711 -212904.5686 17942.4419 0.0000 0.0000 34404.5630 -156035.2271 297.8429 -190439.7902 -155941.4079 297.9200 17.9701 44.7066 560415.9222 -2.4842 -2.4084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 960000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 960000 WRITING COORDINATES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2526.08 LDB: ============== END OF LOAD BALANCING =============== 2526.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2526.08 LDB: ============= START OF LOAD BALANCING ============== 2526.34 LDB: Largest compute 5787 load 0.022688 is 18.9% of average load 0.120287 LDB: Average compute 0.001359 is 1.1% of average load 0.120287 LDB: TIME 2526.35 LOAD: AVG 0.120287 MAX 0.171139 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.52 MB LDB: TIME 2526.35 LOAD: AVG 0.120287 MAX 0.171139 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: TIME 2526.35 LOAD: AVG 0.120287 MAX 0.171139 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: ============== END OF LOAD BALANCING =============== 2526.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2526.35 PRESSURE: 961000 -69.0638 -38.6137 63.5769 -38.6142 39.6833 -212.189 63.5775 -212.19 74.7702 GPRESSURE: 961000 -57.7879 -0.956451 48.0955 -83.6264 76.9173 -211.357 59.2155 -242.059 138.742 PRESSAVG: 961000 -35.8664 14.0079 -10.3568 14.0079 20.1704 -0.647493 -10.3569 -0.647491 15.9844 GPRESSAVG: 961000 -35.9329 14.0554 -10.3772 13.7605 20.1537 -0.243446 -10.7282 -1.06281 15.9926 TIMING: 961000 CPU: 2524.54, 0.0030617/step Wall: 2524.54, 0.0030617/step, 7.68743 hours remaining, 207.542969 MB of memory in use. ENERGY: 961000 687.6796 1858.7821 1827.9753 104.3109 -213083.8060 18237.3081 0.0000 0.0000 34338.2896 -156029.4606 297.2692 -190367.7501 -155935.0179 298.6003 15.1299 52.6237 561456.1994 0.0961 0.0711 PRESSURE: 962000 -103.687 -95.2203 -46.5813 -95.2196 -245.466 -114.305 -46.5815 -114.306 -138.264 GPRESSURE: 962000 -88.9825 -31.9787 29.1458 -71.43 -186.579 -63.9535 -24.9063 -81.3551 -102.908 PRESSAVG: 962000 2.84489 28.8969 24.799 28.897 -12.0322 -11.1161 24.7991 -11.1161 3.40176 GPRESSAVG: 962000 2.85913 29.0594 25.2857 29.2219 -12.0406 -11.1146 24.505 -10.6969 3.64872 TIMING: 962000 CPU: 2527.13, 0.00259208/step Wall: 2527.13, 0.00259208/step, 6.50757 hours remaining, 207.742188 MB of memory in use. ENERGY: 962000 620.8598 1875.5300 1870.2961 123.6487 -212853.5239 17826.4804 0.0000 0.0000 34181.0252 -156355.6837 295.9078 -190536.7089 -156262.6548 298.3503 -162.4723 -126.1563 561343.9224 -1.9285 -1.8442 PRESSURE: 963000 -407.665 124.949 23.9581 124.95 62.2255 -90.8138 23.9576 -90.8135 80.228 GPRESSURE: 963000 -361.932 76.1226 -68.699 115.014 80.3332 -100.871 115.678 -71.1089 124.063 PRESSAVG: 963000 7.72658 24.4952 -36.7778 24.4951 -16.3493 13.73 -36.7778 13.73 18.4598 GPRESSAVG: 963000 7.46992 24.4836 -36.9214 23.973 -16.1544 13.3445 -36.0378 13.571 18.6206 TIMING: 963000 CPU: 2529.73, 0.00259465/step Wall: 2529.73, 0.00259465/step, 6.51329 hours remaining, 207.742188 MB of memory in use. ENERGY: 963000 673.3891 1861.3471 1836.8079 103.9146 -212848.5994 17951.7515 0.0000 0.0000 34562.4659 -155858.9233 299.2099 -190421.3891 -155764.4319 298.2078 -88.4038 -52.5121 560931.9755 3.2790 3.3120 PRESSURE: 964000 -149.6 26.489 18.7371 26.4883 -150.355 -44.2163 18.7372 -44.2157 -84.5485 GPRESSURE: 964000 -100.207 -16.216 -40.8221 -7.82306 -115.806 -23.09 20.0029 -37.3199 -76.2128 PRESSAVG: 964000 8.46346 13.4404 -15.3725 13.4404 -51.3497 -13.0635 -15.3725 -13.0636 40.8455 GPRESSAVG: 964000 8.43413 12.9267 -15.1376 13.5013 -51.1982 -13.2993 -15.8278 -12.8972 40.9778 TIMING: 964000 CPU: 2532.31, 0.00258259/step Wall: 2532.31, 0.00258259/step, 6.48231 hours remaining, 207.742188 MB of memory in use. ENERGY: 964000 647.2787 1900.0902 1837.1050 108.5222 -212947.2662 18007.7320 0.0000 0.0000 34445.5261 -156001.0119 298.1976 -190446.5380 -155905.7374 298.5865 -128.1679 -97.4084 562908.9605 -0.6802 -0.5954 LDB: ============= START OF LOAD BALANCING ============== 2536.45 LDB: ============== END OF LOAD BALANCING =============== 2536.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2536.45 LDB: ============= START OF LOAD BALANCING ============== 2536.71 LDB: Largest compute 5787 load 0.020234 is 16.8% of average load 0.120417 LDB: Average compute 0.001354 is 1.1% of average load 0.120417 LDB: TIME 2536.72 LOAD: AVG 0.120417 MAX 0.172271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.801 MB LDB: TIME 2536.72 LOAD: AVG 0.120417 MAX 0.172271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: TIME 2536.72 LOAD: AVG 0.120417 MAX 0.172271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: ============== END OF LOAD BALANCING =============== 2536.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2536.72 PRESSURE: 965000 -238.322 5.60355 -152.183 5.60362 -185.335 -59.79 -152.183 -59.7886 -90.9216 GPRESSURE: 965000 -174.65 -14.3417 -150.673 33.2861 -173.97 15.5249 -87.7534 -43.7917 -65.3959 PRESSAVG: 965000 -10.8262 20.1844 15.1261 20.1843 2.21159 6.10926 15.1262 6.10924 -15.983 GPRESSAVG: 965000 -10.7007 20.0806 15.0698 19.9874 2.21364 6.1554 15.1807 5.82079 -16.1551 TIMING: 965000 CPU: 2534.91, 0.00260016/step Wall: 2534.91, 0.00260016/step, 6.52568 hours remaining, 209.347656 MB of memory in use. ENERGY: 965000 649.8590 1831.5213 1852.5801 98.4795 -212822.9032 18000.9915 0.0000 0.0000 34696.8103 -155692.6614 300.3730 -190389.4717 -155587.8271 299.1270 -171.5260 -138.0054 563637.4741 -8.1992 -8.2141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 965000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 965000 WRITING COORDINATES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 966000 56.3424 -8.53764 99.4643 -8.5361 -140.981 236.892 99.4653 236.891 111.012 GPRESSURE: 966000 41.7936 -19.5568 146.572 -53.1304 -48.7961 294.283 6.20856 162.548 123.462 PRESSAVG: 966000 27.8489 12.1497 13.1381 12.1497 -53.9479 -16.1557 13.1381 -16.1557 15.98 GPRESSAVG: 966000 27.677 12.2453 12.8999 12.098 -53.8301 -16.1561 13.1781 -15.411 16.1263 TIMING: 966000 CPU: 2537.52, 0.00260448/step Wall: 2537.52, 0.00260448/step, 6.53579 hours remaining, 209.472656 MB of memory in use. ENERGY: 966000 600.1069 1870.7154 1842.4794 98.5044 -212324.9580 17909.9643 0.0000 0.0000 34294.6177 -155708.5699 296.8911 -190003.1876 -155606.7958 299.5227 8.7912 38.8199 561759.0448 -3.3730 -3.3422 PRESSURE: 967000 -252.043 81.9365 70.1853 81.9348 -262.859 25.5934 70.1844 25.593 -65.6368 GPRESSURE: 967000 -207.365 48.637 60.2069 26.9543 -181.111 -23.9493 159.658 21.704 -92.3544 PRESSAVG: 967000 -29.1588 -33.0585 3.07303 -33.0585 -8.97375 -46.6688 3.07299 -46.6688 21.4627 GPRESSAVG: 967000 -29.4002 -33.2694 3.20449 -32.752 -8.83928 -46.4648 3.6244 -46.5811 21.4273 TIMING: 967000 CPU: 2540.11, 0.00259278/step Wall: 2540.11, 0.00259278/step, 6.50572 hours remaining, 209.472656 MB of memory in use. ENERGY: 967000 656.6301 1919.7913 1830.0920 105.1675 -212177.0084 17595.7466 0.0000 0.0000 34590.4908 -155479.0902 299.4525 -190069.5809 -155381.0170 299.1745 -193.5132 -160.2767 562335.1391 -5.5566 -5.6041 PRESSURE: 968000 -305.719 -20.5483 29.3551 -20.5487 166.653 -51.3552 29.355 -51.3551 29.8823 GPRESSURE: 968000 -319.721 123.781 4.59836 -30.408 236.007 -95.0127 -60.7431 -49.6344 74.5123 PRESSAVG: 968000 -6.04592 -8.88367 -28.7265 -8.88367 9.59935 -3.92557 -28.7264 -3.92555 -8.48377 GPRESSAVG: 968000 -6.05746 -9.00005 -28.8441 -8.66036 9.50403 -4.446 -29.281 -3.9752 -8.7352 TIMING: 968000 CPU: 2542.7, 0.00259244/step Wall: 2542.7, 0.00259244/step, 6.50414 hours remaining, 209.472656 MB of memory in use. ENERGY: 968000 651.0419 1829.5301 1871.9856 96.8658 -213049.1272 18193.7427 0.0000 0.0000 34842.3720 -155563.5891 301.6331 -190405.9611 -155470.8960 300.1658 -36.3945 -3.0672 561914.3159 -1.6434 -1.7629 LDB: ============= START OF LOAD BALANCING ============== 2546.84 LDB: ============== END OF LOAD BALANCING =============== 2546.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2546.85 LDB: ============= START OF LOAD BALANCING ============== 2547.11 LDB: Largest compute 5787 load 0.019637 is 16.3% of average load 0.120216 LDB: Average compute 0.001356 is 1.1% of average load 0.120216 LDB: TIME 2547.11 LOAD: AVG 0.120216 MAX 0.171682 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.805 MB LDB: TIME 2547.11 LOAD: AVG 0.120216 MAX 0.171682 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: TIME 2547.11 LOAD: AVG 0.120216 MAX 0.171682 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2547.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2547.12 PRESSURE: 969000 -93.0262 181.239 78.98 181.239 -203.105 170.291 78.979 170.291 33.3209 GPRESSURE: 969000 -35.0236 162.855 80.4989 67.2649 -148.458 214.653 118.993 107.873 32.2394 PRESSAVG: 969000 -5.64546 20.6626 24.9944 20.6626 21.9596 32.7746 24.9944 32.7746 -11.0688 GPRESSAVG: 969000 -5.38521 20.6446 24.795 20.2513 21.895 33.161 25.2897 32.8057 -11.422 TIMING: 969000 CPU: 2545.31, 0.00260757/step Wall: 2545.31, 0.00260757/step, 6.54137 hours remaining, 209.281250 MB of memory in use. ENERGY: 969000 646.8621 1882.1036 1875.0943 105.2768 -212634.6288 18058.4791 0.0000 0.0000 34550.5965 -155516.2165 299.1072 -190066.8130 -155419.9236 299.6243 -87.6036 -50.4140 563161.4232 1.7485 1.6959 PRESSURE: 970000 -235.217 28.2987 -73.0019 28.2978 182.997 55.0382 -73.0028 55.0376 168.771 GPRESSURE: 970000 -178.2 107.411 -33.4046 -35.5058 210.353 13.921 -19.1434 66.9219 185.878 PRESSAVG: 970000 -17.034 -18.9913 7.31832 -18.9913 -11.0427 -11.1336 7.31832 -11.1336 30.693 GPRESSAVG: 970000 -17.5447 -18.9916 7.39733 -19.0139 -10.7996 -11.0863 7.23252 -11.1417 31.0423 TIMING: 970000 CPU: 2547.9, 0.00259371/step Wall: 2547.9, 0.00259371/step, 6.50589 hours remaining, 209.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970000 624.9817 1865.6821 1881.6404 114.4710 -213023.4262 18255.1815 0.0000 0.0000 34538.2902 -155743.1794 299.0006 -190281.4696 -155651.0128 299.7666 38.8504 72.6770 561273.6416 0.8721 0.8993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 970000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 970000 WRITING COORDINATES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 971000 -409.396 81.6168 94.9208 81.6176 63.2154 -104.504 94.9199 -104.506 -296.141 GPRESSURE: 971000 -268.46 119.083 124.954 78.1356 44.5133 -107.939 38.2725 -152.003 -313.416 PRESSAVG: 971000 18.3864 -18.2587 6.12059 -18.2587 -6.91279 -45.0598 6.12062 -45.0599 -20.5681 GPRESSAVG: 971000 18.5154 -18.3315 5.99526 -18.3027 -7.135 -45.1728 5.90116 -45.3366 -20.7986 TIMING: 971000 CPU: 2550.6, 0.00269941/step Wall: 2550.6, 0.00269941/step, 6.77028 hours remaining, 209.351562 MB of memory in use. ENERGY: 971000 652.0927 1886.3775 1844.5778 102.1005 -212901.0669 17967.0485 0.0000 0.0000 34775.5358 -155673.3342 301.0545 -190448.8700 -155572.1609 299.3393 -214.1071 -179.1210 562170.1086 -3.0315 -3.1394 PRESSURE: 972000 -186.854 31.601 -57.2307 31.6014 -281.089 77.1376 -57.2302 77.1385 -180.734 GPRESSURE: 972000 -161.098 71.1084 -12.8045 -17.3062 -250.969 5.9053 -43.3226 122.737 -132.628 PRESSAVG: 972000 9.25211 16.3171 30.8326 16.3171 1.7419 -20.1026 30.8325 -20.1026 -7.55434 GPRESSAVG: 972000 9.18044 16.5035 30.8691 16.4834 1.65516 -19.9238 31.1727 -20.3462 -7.49832 TIMING: 972000 CPU: 2553.19, 0.00258715/step Wall: 2553.19, 0.00258715/step, 6.488 hours remaining, 209.351562 MB of memory in use. ENERGY: 972000 649.4273 1892.3494 1830.5040 101.5157 -212436.0501 17706.1450 0.0000 0.0000 34566.3072 -155689.8015 299.2432 -190256.1087 -155586.6847 299.7366 -216.2256 -181.5648 561852.0154 1.1466 1.1124 LDB: ============= START OF LOAD BALANCING ============== 2557.33 LDB: ============== END OF LOAD BALANCING =============== 2557.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2557.33 LDB: ============= START OF LOAD BALANCING ============== 2557.59 LDB: Largest compute 5787 load 0.019362 is 16.1% of average load 0.120174 LDB: Average compute 0.001350 is 1.1% of average load 0.120174 LDB: TIME 2557.59 LOAD: AVG 0.120174 MAX 0.170523 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.664 MB LDB: TIME 2557.59 LOAD: AVG 0.120174 MAX 0.170523 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.664 MB LDB: TIME 2557.59 LOAD: AVG 0.120174 MAX 0.170523 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.664 MB LDB: ============== END OF LOAD BALANCING =============== 2557.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2557.6 PRESSURE: 973000 -169.978 -33.2588 30.3078 -33.259 -277.238 -162.768 30.3081 -162.769 2.11319 GPRESSURE: 973000 -154.55 -0.242246 -110.584 -57.6944 -285.914 -178.151 67.9695 -58.5395 87.9455 PRESSAVG: 973000 -11.7112 12.3948 23.7238 12.3948 1.42625 -25.1059 23.7237 -25.1059 2.86971 GPRESSAVG: 973000 -11.7867 12.8868 23.5655 12.354 1.46674 -25.4622 23.6468 -24.9087 2.83915 TIMING: 973000 CPU: 2555.79, 0.00259746/step Wall: 2555.79, 0.00259746/step, 6.51312 hours remaining, 207.941406 MB of memory in use. ENERGY: 973000 640.5916 1897.2352 1864.3923 103.1799 -212865.7717 18159.3082 0.0000 0.0000 34633.9972 -155567.0673 299.8292 -190201.0645 -155473.1297 298.8277 -148.3675 -117.5060 564062.5059 -2.4717 -2.4936 PRESSURE: 974000 -15.6681 153.78 -35.2041 153.78 18.1894 -74.8667 -35.2037 -74.8666 -84.0034 GPRESSURE: 974000 -50.3448 59.766 -39.6954 186.547 68.9143 -77.0239 -63.2228 -29.0539 -2.45524 PRESSAVG: 974000 23.1148 10.3918 2.52483 10.3918 6.2215 -13.3768 2.52484 -13.3768 -3.26169 GPRESSAVG: 974000 22.9709 10.2943 2.88995 10.0804 6.27299 -12.7693 2.36161 -13.5743 -2.8984 TIMING: 974000 CPU: 2558.37, 0.00258427/step Wall: 2558.37, 0.00258427/step, 6.47934 hours remaining, 208.140625 MB of memory in use. ENERGY: 974000 647.7575 1907.1313 1848.1297 103.0909 -212797.3400 18049.6699 0.0000 0.0000 34678.9424 -155562.6183 300.2183 -190241.5608 -155465.4528 299.9040 -27.1607 5.3714 561991.2593 8.6915 8.7818 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 975000 WRITING COORDINATES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 975000 -296.618 -53.8456 -41.5674 -53.8438 -93.1809 -111.815 -41.5673 -111.814 7.43371 GPRESSURE: 975000 -260.345 -49.0686 -14.4045 9.5934 -88.9576 -127.094 -98.1275 -183.561 60.5799 PRESSAVG: 975000 -9.85444 28.3777 -3.94673 28.3777 7.67713 -19.4291 -3.94672 -19.4291 0.4442 GPRESSAVG: 975000 -9.75996 27.9077 -4.36074 28.6912 7.71784 -19.4919 -3.48098 -19.6503 0.0226499 TIMING: 975000 CPU: 2561.38, 0.00301297/step Wall: 2561.38, 0.00301297/step, 7.55335 hours remaining, 208.265625 MB of memory in use. ENERGY: 975000 623.5885 1830.3157 1848.8533 108.9402 -212657.8405 17976.3540 0.0000 0.0000 34400.5197 -155869.2691 297.8079 -190269.7888 -155771.2677 299.2652 -127.4551 -96.2409 563119.7937 -0.5777 -0.6732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 975000 PRESSURE: 976000 -335.845 52.1559 -54.6945 52.1585 -259.785 -41.1326 -54.6949 -41.1323 -229.2 GPRESSURE: 976000 -319.557 153.983 -47.6329 -1.99789 -185.929 -26.0618 25.0359 -136.403 -217.246 PRESSAVG: 976000 20.9049 5.1167 13.3626 5.11671 -21.4037 -24.4436 13.3626 -24.4437 20.9534 GPRESSAVG: 976000 20.8583 5.37341 13.7798 5.35223 -21.6342 -24.5466 12.886 -24.519 21.1576 TIMING: 976000 CPU: 2563.99, 0.00260882/step Wall: 2563.99, 0.00260882/step, 6.53943 hours remaining, 208.265625 MB of memory in use. ENERGY: 976000 649.7532 1884.8749 1830.7373 113.4517 -212758.6076 17932.6927 0.0000 0.0000 34368.8978 -155978.2000 297.5342 -190347.0978 -155890.5198 298.2401 -274.9433 -240.9108 563804.3982 6.8182 6.7939 LDB: ============= START OF LOAD BALANCING ============== 2568.13 LDB: ============== END OF LOAD BALANCING =============== 2568.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2568.14 LDB: ============= START OF LOAD BALANCING ============== 2568.4 LDB: Largest compute 5787 load 0.020275 is 16.9% of average load 0.120234 LDB: Average compute 0.001350 is 1.1% of average load 0.120234 LDB: TIME 2568.4 LOAD: AVG 0.120234 MAX 0.173688 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.742 MB LDB: TIME 2568.4 LOAD: AVG 0.120234 MAX 0.173688 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 2568.4 LOAD: AVG 0.120234 MAX 0.173688 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2568.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2568.41 PRESSURE: 977000 -82.3835 -33.5787 -31.8369 -33.5802 11.9374 -9.95777 -31.8378 -9.95702 28.7046 GPRESSURE: 977000 -22.8534 -2.08152 -25.1991 -61.8542 17.4191 -8.80039 -6.64976 -107.191 52.3768 PRESSAVG: 977000 -33.5365 16.077 21.8235 16.0769 17.2924 24.5999 21.8234 24.5999 22.1752 GPRESSAVG: 977000 -33.4588 15.7715 21.409 16.3551 17.3256 24.6386 22.3582 25.351 22.0547 TIMING: 977000 CPU: 2566.6, 0.00260856/step Wall: 2566.6, 0.00260856/step, 6.53806 hours remaining, 207.683594 MB of memory in use. ENERGY: 977000 646.2092 1843.7589 1870.7550 106.3511 -213340.6419 18237.3012 0.0000 0.0000 34612.4919 -156023.7746 299.6430 -190636.2665 -155926.9526 298.1006 -13.9139 15.6475 561826.5179 1.9770 1.9738 PRESSURE: 978000 -31.195 34.0593 117.267 34.059 6.07956 11.0835 117.268 11.0825 261.8 GPRESSURE: 978000 5.68468 10.028 150.342 95.4685 36.0185 -77.0244 73.2176 109.133 300.36 PRESSAVG: 978000 30.4268 -24.2334 -9.01676 -24.2335 7.91032 11.6779 -9.01674 11.6779 -22.3518 GPRESSAVG: 978000 30.5242 -23.5761 -8.13962 -24.4365 7.64987 11.4781 -9.47376 11.4482 -22.1599 TIMING: 978000 CPU: 2569.19, 0.00258925/step Wall: 2569.19, 0.00258925/step, 6.48894 hours remaining, 207.683594 MB of memory in use. ENERGY: 978000 639.8514 1905.6940 1878.8270 116.8582 -213266.8182 18300.5312 0.0000 0.0000 34499.5161 -155925.5404 298.6650 -190425.0565 -155831.3131 298.3041 78.8948 114.0212 560204.8584 5.3284 5.3381 PRESSURE: 979000 23.012 84.5842 109.117 84.5827 -80.388 2.91031 109.117 2.9097 -19.7657 GPRESSURE: 979000 109.94 66.0698 63.6282 124.123 -60.9546 24.0084 143.663 56.5517 -29.3453 PRESSAVG: 979000 22.266 15.1861 33.9887 15.1861 -12.3222 -26.6092 33.9887 -26.6092 4.44576 GPRESSAVG: 979000 22.2153 14.7554 33.4907 15.764 -12.0903 -26.7419 34.1624 -26.3837 4.21574 TIMING: 979000 CPU: 2571.79, 0.00259633/step Wall: 2571.79, 0.00259633/step, 6.50597 hours remaining, 207.683594 MB of memory in use. ENERGY: 979000 654.7504 1834.2792 1840.0391 97.9129 -213085.9483 18211.0576 0.0000 0.0000 34590.5631 -155857.3460 299.4532 -190447.9091 -155760.5659 298.6897 -25.7139 6.5467 561036.7380 4.7965 4.7802 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 980000 WRITING COORDINATES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 980000 -220.356 -85.8439 -6.44143 -85.8432 -92.1674 118.283 -6.44176 118.283 -203.401 GPRESSURE: 980000 -188.171 -94.4407 35.6774 -99.7215 -62.5542 104.879 -12.6484 113.825 -173.992 PRESSAVG: 980000 -5.33626 -17.8835 6.13762 -17.8836 -14.9961 5.96661 6.13761 5.96658 38.235 GPRESSAVG: 980000 -5.38343 -17.7066 6.22035 -18.1448 -15.2309 6.12026 6.42591 5.7625 38.2286 TIMING: 980000 CPU: 2574.39, 0.00260497/step Wall: 2574.39, 0.00260497/step, 6.52691 hours remaining, 207.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980000 615.1335 1817.5108 1842.2624 101.7867 -212294.4093 17930.8187 0.0000 0.0000 34594.0916 -155392.8055 299.4837 -189986.8971 -155291.6602 299.2707 -171.9748 -141.5726 563109.2619 5.9675 5.8715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 980000 WRITING VELOCITIES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2578.54 LDB: ============== END OF LOAD BALANCING =============== 2578.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2578.54 LDB: ============= START OF LOAD BALANCING ============== 2578.8 LDB: Largest compute 5787 load 0.019731 is 16.4% of average load 0.120120 LDB: Average compute 0.001357 is 1.1% of average load 0.120120 LDB: TIME 2578.81 LOAD: AVG 0.12012 MAX 0.1738 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.172 MB LDB: TIME 2578.81 LOAD: AVG 0.12012 MAX 0.1738 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: TIME 2578.81 LOAD: AVG 0.12012 MAX 0.1738 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2578.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2578.81 PRESSURE: 981000 4.81047 -55.9289 91.4043 -55.9303 31.0394 -94.2024 91.4054 -94.2018 7.19609 GPRESSURE: 981000 -6.77842 -48.561 -27.2902 -46.6209 97.3971 -86.8846 90.7284 -111.969 42.6517 PRESSAVG: 981000 -12.7387 13.4166 -18.4678 13.4165 18.4646 20.228 -18.4678 20.228 -6.58174 GPRESSAVG: 981000 -12.8877 13.9681 -18.3618 13.4054 18.5084 20.389 -18.5029 19.9324 -6.37297 TIMING: 981000 CPU: 2577.01, 0.0026163/step Wall: 2577.01, 0.0026163/step, 6.55455 hours remaining, 207.941406 MB of memory in use. ENERGY: 981000 638.7954 1873.3946 1855.7806 106.0914 -212915.0815 18184.2693 0.0000 0.0000 34581.1042 -155675.6460 299.3713 -190256.7501 -155580.9601 300.2958 14.3487 44.4235 562485.7948 -0.2853 -0.2508 PRESSURE: 982000 -417.066 -96.3375 36.8799 -96.3365 -349.617 -25.0336 36.8811 -25.0315 -70.7461 GPRESSURE: 982000 -358.363 -37.8798 24.3498 -151.281 -327.872 -51.4909 38.5525 -33.8335 -43.2097 PRESSAVG: 982000 -11.4431 6.76343 9.02791 6.76343 11.8676 -8.4899 9.02791 -8.48983 2.25259 GPRESSAVG: 982000 -11.1464 6.39062 9.07987 6.65267 11.6992 -9.28861 8.57642 -8.15178 2.52164 TIMING: 982000 CPU: 2579.61, 0.00259715/step Wall: 2579.61, 0.00259715/step, 6.50586 hours remaining, 207.941406 MB of memory in use. ENERGY: 982000 655.5781 1888.4581 1873.5856 119.6757 -212406.6504 17724.7958 0.0000 0.0000 34526.3752 -155618.1819 298.8975 -190144.5571 -155523.2164 299.4290 -279.1432 -243.1480 561719.2124 0.8924 1.0248 PRESSURE: 983000 -65.5649 96.1144 47.9497 96.1149 -0.0662702 -137.662 47.9508 -137.662 -13.4065 GPRESSURE: 983000 -34.9737 81.1928 4.35208 77.9036 -4.02468 -99.4393 51.4509 -175.092 55.055 PRESSAVG: 983000 1.57708 -2.29531 35.8389 -2.2953 -20.9004 19.6151 35.8389 19.6151 27.7224 GPRESSAVG: 983000 1.52302 -1.88168 36.1435 -2.28559 -20.49 20.003 36.108 19.4687 27.4643 TIMING: 983000 CPU: 2582.21, 0.00260278/step Wall: 2582.21, 0.00260278/step, 6.51925 hours remaining, 207.941406 MB of memory in use. ENERGY: 983000 642.2318 1875.5407 1857.9386 106.5987 -213062.9327 18191.7383 0.0000 0.0000 34687.5852 -155701.2994 300.2931 -190388.8846 -155612.6661 299.1743 -26.3459 5.3522 562434.1622 2.7997 2.8324 PRESSURE: 984000 295.136 -15.7468 -134.914 -15.7452 79.9609 111.139 -134.915 111.14 100.701 GPRESSURE: 984000 307.673 -21.607 -145.674 -43.5733 137.423 121.442 -123.844 64.3385 137.774 PRESSAVG: 984000 -0.833608 0.778352 7.90134 0.77838 -3.02908 -3.71543 7.90135 -3.71542 6.36818 GPRESSAVG: 984000 -0.801102 0.525541 7.64555 0.765143 -2.96495 -3.83189 8.31108 -3.36469 6.41109 TIMING: 984000 CPU: 2584.8, 0.00258838/step Wall: 2584.8, 0.00258838/step, 6.48246 hours remaining, 207.941406 MB of memory in use. ENERGY: 984000 613.3116 1919.8553 1857.0374 103.0283 -212961.6603 18389.6356 0.0000 0.0000 34364.5300 -155714.2622 297.4964 -190078.7921 -155621.6815 299.0642 158.5993 194.2900 562105.3826 0.8352 0.8817 LDB: ============= START OF LOAD BALANCING ============== 2588.94 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2588.94 LDB: =============== DONE WITH MIGRATION ================ 2588.94 LDB: ============= START OF LOAD BALANCING ============== 2589.2 LDB: Largest compute 5797 load 0.019106 is 15.9% of average load 0.120179 LDB: Average compute 0.001355 is 1.1% of average load 0.120179 LDB: TIME 2589.2 LOAD: AVG 0.120179 MAX 0.171751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.102 MB LDB: TIME 2589.21 LOAD: AVG 0.120179 MAX 0.171751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 2589.21 LOAD: AVG 0.120179 MAX 0.171751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2589.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2589.21 PRESSURE: 985000 -79.397 69.8379 137.715 69.839 234.813 1.065 137.716 1.06489 -161.138 GPRESSURE: 985000 -79.9447 84.8557 151.248 73.0444 228.278 -30.1114 229.646 -55.6795 -56.6358 PRESSAVG: 985000 -26.781 -21.3449 2.77754 -21.3448 20.9492 -4.75119 2.77753 -4.75122 22.9783 GPRESSAVG: 985000 -27.0546 -21.4198 2.55408 -21.3999 20.9999 -4.53093 2.69229 -4.78736 23.0625 TIMING: 985000 CPU: 2587.4, 0.00260656/step Wall: 2587.4, 0.00260656/step, 6.52727 hours remaining, 207.871094 MB of memory in use. ENERGY: 985000 653.8753 1943.2230 1867.0601 110.5918 -212560.9366 18018.6648 0.0000 0.0000 34323.4472 -155644.0745 297.1407 -189967.5217 -155543.7734 299.4736 -1.9074 30.5660 562770.7729 5.7155 5.6693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 985000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 985000 WRITING COORDINATES TO RESTART FILE AT STEP 985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 986000 88.0012 -329.768 59.4554 -329.767 -16.7513 19.9214 59.4548 19.9225 55.0658 GPRESSURE: 986000 61.9334 -297.15 63.2064 -329.3 29.9819 -19.627 146.113 -32.2715 121.806 PRESSAVG: 986000 -24.8182 0.466927 2.62335 0.466909 44.5166 -16.6259 2.62333 -16.6259 -1.7331 GPRESSAVG: 986000 -24.6638 0.45125 2.73748 0.91305 44.7488 -16.8129 2.57827 -16.9029 -2.03549 TIMING: 986000 CPU: 2590.36, 0.00296085/step Wall: 2590.36, 0.00296085/step, 7.41364 hours remaining, 208.074219 MB of memory in use. ENERGY: 986000 631.9756 1922.7706 1874.7265 121.5649 -213191.7545 18187.8457 0.0000 0.0000 34681.9598 -155770.9114 300.2444 -190452.8712 -155677.3041 299.9000 42.1052 71.2405 561032.6847 5.9884 6.0165 PRESSURE: 987000 -102.202 94.0874 156.8 94.0881 -187.165 29.5967 156.801 29.5959 -128.598 GPRESSURE: 987000 -101.133 57.1448 226.367 53.1089 -155.181 62.5164 140.402 1.7909 -66.8843 PRESSAVG: 987000 25.3148 -7.46106 -17.5786 -7.46106 -18.8212 -18.4319 -17.5786 -18.4319 14.5932 GPRESSAVG: 987000 25.0942 -7.56332 -17.3714 -7.92748 -18.9155 -18.4227 -17.8104 -18.0741 14.7992 TIMING: 987000 CPU: 2592.96, 0.00259481/step Wall: 2592.96, 0.00259481/step, 6.4964 hours remaining, 208.074219 MB of memory in use. ENERGY: 987000 644.1751 1923.0434 1860.4252 104.3693 -213082.8602 18145.9959 0.0000 0.0000 34718.9124 -155685.9388 300.5643 -190404.8513 -155585.3870 299.0670 -139.3217 -107.7326 563949.1622 7.0289 6.9926 PRESSURE: 988000 141.088 110.658 -14.194 110.658 -30.409 -51.4315 -14.1938 -51.4285 -13.182 GPRESSURE: 988000 186.53 84.7573 -76.3353 87.559 31.7666 -105.95 14.9368 19.7926 -8.85339 PRESSAVG: 988000 -20.6102 -10.9261 6.0609 -10.9261 1.29535 -5.12735 6.0609 -5.12735 24.3855 GPRESSAVG: 988000 -20.3858 -10.4877 6.02961 -10.9741 1.4984 -4.9245 5.89699 -5.09339 24.0271 TIMING: 988000 CPU: 2595.55, 0.00259273/step Wall: 2595.55, 0.00259273/step, 6.49047 hours remaining, 208.074219 MB of memory in use. ENERGY: 988000 648.8426 1918.4424 1840.9005 118.7706 -212998.8963 18128.9794 0.0000 0.0000 34361.1530 -155981.8078 297.4671 -190342.9608 -155894.4675 298.9546 32.4990 69.8144 560935.6651 1.6902 1.7132 LDB: ============= START OF LOAD BALANCING ============== 2599.69 LDB: ============== END OF LOAD BALANCING =============== 2599.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2599.69 LDB: ============= START OF LOAD BALANCING ============== 2599.95 LDB: Largest compute 5787 load 0.019999 is 16.6% of average load 0.120274 LDB: Average compute 0.001351 is 1.1% of average load 0.120274 LDB: TIME 2599.96 LOAD: AVG 0.120274 MAX 0.171984 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 2599.96 LOAD: AVG 0.120274 MAX 0.171984 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: TIME 2599.96 LOAD: AVG 0.120274 MAX 0.171984 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: ============== END OF LOAD BALANCING =============== 2599.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2599.96 PRESSURE: 989000 -248.781 -18.8218 36.3344 -18.8225 -326.181 45.0808 36.3346 45.0802 215.619 GPRESSURE: 989000 -219.401 0.57192 1.13789 -19.552 -261.353 61.7457 -28.1151 112.166 230.205 PRESSAVG: 989000 4.88954 2.3097 1.82692 2.30971 -19.0416 -0.69879 1.82694 -0.698783 13.8674 GPRESSAVG: 989000 4.86358 1.6976 1.86407 2.8622 -19.3003 -1.3533 1.19659 -0.800967 14.1269 TIMING: 989000 CPU: 2598.15, 0.00260122/step Wall: 2598.15, 0.00260122/step, 6.511 hours remaining, 207.156250 MB of memory in use. ENERGY: 989000 660.4445 1859.0278 1851.6360 115.3668 -212893.7705 18199.1113 0.0000 0.0000 34350.6501 -155857.5341 297.3762 -190208.1842 -155762.2956 298.6240 -119.7809 -83.5167 562926.3199 -0.0949 -0.1033 PRESSURE: 990000 184.039 27.3186 177.546 27.3184 193.37 -36.3158 177.546 -36.3155 -14.872 GPRESSURE: 990000 184.576 72.4405 231.9 7.58506 240.143 81.1181 181.113 -146.732 28.6792 PRESSAVG: 990000 30.8535 0.023864 -18.5437 0.0238125 23.3151 -3.86835 -18.5437 -3.86834 -51.4541 GPRESSAVG: 990000 30.9509 0.321442 -18.8671 -0.759341 23.2291 -3.48965 -18.2057 -3.83597 -51.4839 TIMING: 990000 CPU: 2600.75, 0.0025993/step Wall: 2600.75, 0.0025993/step, 6.50547 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990000 609.2334 1903.1220 1866.2995 96.9015 -213618.0587 18598.6849 0.0000 0.0000 34601.8741 -155941.9434 299.5511 -190543.8175 -155840.5132 298.7856 120.8459 151.1329 561804.5289 0.9048 0.8987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 990000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 990000 WRITING COORDINATES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 991000 -95.8561 -15.2748 19.1608 -15.2743 65.0455 33.6795 19.1611 33.68 224.048 GPRESSURE: 991000 1.52933 -5.98618 -31.3262 -21.7063 71.6648 -42.5098 0.0861569 91.612 223.298 PRESSAVG: 991000 -8.55199 -10.7083 1.59324 -10.7083 -5.60826 12.254 1.5932 12.2539 11.5332 GPRESSAVG: 991000 -8.31934 -11.0658 1.49172 -9.98965 -5.91712 12.5372 1.86827 11.9335 11.6883 TIMING: 991000 CPU: 2603.45, 0.00270194/step Wall: 2603.45, 0.00270194/step, 6.76161 hours remaining, 207.281250 MB of memory in use. ENERGY: 991000 664.0012 1799.6979 1869.4547 102.8989 -212998.5116 18200.0247 0.0000 0.0000 34634.5596 -155727.8745 299.8340 -190362.4341 -155634.2568 298.9688 64.4124 98.8308 560941.2438 -0.8757 -0.8494 PRESSURE: 992000 -25.6668 -37.1379 13.9276 -37.1382 47.138 -32.5844 13.9284 -32.585 118.898 GPRESSURE: 992000 11.0005 -60.5625 58.349 -27.6082 94.8747 -169.062 30.4804 67.0638 130.926 PRESSAVG: 992000 33.0736 2.13134 -18.1954 2.13137 -48.7835 7.50644 -18.1954 7.50648 17.9034 GPRESSAVG: 992000 32.8919 2.08185 -18.2795 2.2699 -48.5802 7.26052 -18.1547 7.90434 17.8336 TIMING: 992000 CPU: 2606.05, 0.00259846/step Wall: 2606.05, 0.00259846/step, 6.50191 hours remaining, 207.281250 MB of memory in use. ENERGY: 992000 623.7990 1856.8144 1845.3912 85.0639 -212702.6323 18083.9559 0.0000 0.0000 34363.1874 -155844.4205 297.4848 -190207.6079 -155749.1584 298.6706 46.7898 78.9338 561534.7277 0.7312 0.7151 LDB: ============= START OF LOAD BALANCING ============== 2610.19 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2610.19 LDB: =============== DONE WITH MIGRATION ================ 2610.2 LDB: ============= START OF LOAD BALANCING ============== 2610.45 LDB: Largest compute 5797 load 0.019886 is 16.5% of average load 0.120156 LDB: Average compute 0.001360 is 1.1% of average load 0.120156 LDB: TIME 2610.46 LOAD: AVG 0.120156 MAX 0.171432 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.699 MB LDB: TIME 2610.46 LOAD: AVG 0.120156 MAX 0.171432 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.77 MB LDB: TIME 2610.46 LOAD: AVG 0.120156 MAX 0.171432 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.77 MB LDB: ============== END OF LOAD BALANCING =============== 2610.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2610.46 PRESSURE: 993000 -66.3769 154.99 -125.659 154.99 -97.064 149.236 -125.659 149.236 -289.376 GPRESSURE: 993000 -2.46513 70.8888 -158.606 138.816 -72.0505 70.3311 -98.4285 249.364 -280.061 PRESSAVG: 993000 26.5605 -30.7467 -1.41602 -30.7467 -27.8648 21.3632 -1.41605 21.3633 8.07568 GPRESSAVG: 993000 26.7709 -30.4311 -1.25679 -31.1948 -27.7655 21.5824 -1.67839 21.4735 7.96655 TIMING: 993000 CPU: 2608.66, 0.00260828/step Wall: 2608.66, 0.00260828/step, 6.52576 hours remaining, 209.984375 MB of memory in use. ENERGY: 993000 650.0527 1880.5973 1869.0416 97.0953 -212821.4728 17957.3750 0.0000 0.0000 34771.1363 -155596.1746 301.0164 -190367.3109 -155498.1921 299.1706 -150.9389 -118.1924 562415.7447 2.2571 2.3240 PRESSURE: 994000 -44.3186 20.4701 12.2336 20.4704 -92.6546 -33.5998 12.2331 -33.5998 -217.445 GPRESSURE: 994000 -50.3408 -15.5206 -26.4005 49.1761 -85.0663 5.9092 37.1463 -44.3917 -117.657 PRESSAVG: 994000 -17.7394 8.73606 17.9925 8.73605 -12.2996 15.9143 17.9925 15.9143 19.7172 GPRESSAVG: 994000 -17.7846 8.92554 18.2892 8.63145 -12.6069 15.6778 18.009 15.7343 19.9298 TIMING: 994000 CPU: 2611.25, 0.00259219/step Wall: 2611.25, 0.00259219/step, 6.4848 hours remaining, 209.984375 MB of memory in use. ENERGY: 994000 680.7905 1906.3534 1860.1409 103.0024 -212559.9877 18014.8307 0.0000 0.0000 34580.2130 -155414.6568 299.3636 -189994.8698 -155323.2797 299.8411 -118.1392 -84.3546 562069.1348 -3.4406 -3.4872 PRESSURE: 995000 -30.345 144.077 -74.704 144.077 105.516 -121.5 -74.7039 -121.5 50.4912 GPRESSURE: 995000 -9.19628 167.681 -29.91 175.7 132.3 -156.831 -140.589 -32.1425 124.394 PRESSAVG: 995000 -24.9177 11.4337 7.36491 11.4336 32.0585 15.4683 7.3649 15.4682 -2.84719 GPRESSAVG: 995000 -24.9013 10.8372 7.33607 11.3655 32.1409 15.4274 7.33274 15.6208 -2.95291 TIMING: 995000 CPU: 2613.84, 0.00258993/step Wall: 2613.84, 0.00258993/step, 6.47842 hours remaining, 209.984375 MB of memory in use. ENERGY: 995000 643.8928 1871.7906 1827.1019 107.0139 -213279.9238 18380.6705 0.0000 0.0000 34388.8142 -156060.6399 297.7066 -190449.4541 -155960.4047 299.2222 41.8875 82.4992 561969.9406 1.4312 1.4289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 995000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 995000 WRITING COORDINATES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 996000 -62.706 -54.527 -155.998 -54.5268 120.278 82.8916 -155.999 82.8914 96.0171 GPRESSURE: 996000 31.5373 2.4451 -90.2163 -55.7037 67.0533 60.4073 -170.205 37.228 148.847 PRESSAVG: 996000 -38.6409 18.0184 -15.7948 18.0184 5.71417 6.95343 -15.7948 6.95339 43.9066 GPRESSAVG: 996000 -38.5962 18.1979 -16.0418 18.0571 5.48609 7.29717 -16.0503 7.39524 44.0275 TIMING: 996000 CPU: 2616.46, 0.00261679/step Wall: 2616.46, 0.00261679/step, 6.54489 hours remaining, 210.109375 MB of memory in use. ENERGY: 996000 652.2029 1884.7952 1845.0340 88.9471 -213371.7345 18314.2461 0.0000 0.0000 34602.9876 -155983.5215 299.5607 -190586.5091 -155886.0932 298.7343 51.1963 82.4793 560393.6655 3.6599 3.6391 LDB: ============= START OF LOAD BALANCING ============== 2620.6 LDB: ============== END OF LOAD BALANCING =============== 2620.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2620.6 LDB: ============= START OF LOAD BALANCING ============== 2620.86 LDB: Largest compute 5787 load 0.020628 is 17.2% of average load 0.120208 LDB: Average compute 0.001362 is 1.1% of average load 0.120208 LDB: TIME 2620.87 LOAD: AVG 0.120208 MAX 0.172191 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 2620.87 LOAD: AVG 0.120208 MAX 0.172191 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 2620.87 LOAD: AVG 0.120208 MAX 0.172191 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2620.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2620.88 PRESSURE: 997000 -145.905 5.53166 -33.0745 5.53194 -213.712 67.29 -33.0751 67.2914 -177.584 GPRESSURE: 997000 -92.2565 12.0926 11.8716 -80.2204 -182.733 59.3897 16.0622 42.5608 -152.279 PRESSAVG: 997000 9.88191 -4.01629 -0.595919 -4.01626 -7.66996 -36.5785 -0.595923 -36.5785 14.2262 GPRESSAVG: 997000 9.66925 -3.979 -0.514026 -3.97111 -7.74422 -36.6687 -0.296422 -36.9315 14.3814 TIMING: 997000 CPU: 2619.07, 0.00261372/step Wall: 2619.07, 0.00261372/step, 6.53647 hours remaining, 208.132812 MB of memory in use. ENERGY: 997000 659.5087 1857.5401 1863.9722 101.5247 -212868.8145 18072.2252 0.0000 0.0000 34289.8117 -156024.2320 296.8495 -190314.0437 -155935.5942 298.7043 -179.0670 -142.4231 562320.7200 5.4794 5.4355 PRESSURE: 998000 -80.365 -1.58349 48.9316 -1.58422 -35.994 -11.6654 48.9322 -11.6668 -266.562 GPRESSURE: 998000 -0.548502 -91.8255 69.6901 28.4813 -53.5239 -62.1271 20.3902 72.176 -222.087 PRESSAVG: 998000 -11.9587 -17.2327 5.38038 -17.2327 28.318 -4.99751 5.38038 -4.99752 4.76077 GPRESSAVG: 998000 -11.6824 -17.2148 5.47892 -17.379 28.2754 -4.87203 5.69244 -4.7568 4.54719 TIMING: 998000 CPU: 2621.67, 0.00259325/step Wall: 2621.67, 0.00259325/step, 6.48456 hours remaining, 208.132812 MB of memory in use. ENERGY: 998000 629.0180 1867.5046 1843.7451 101.4031 -212416.3312 17807.7286 0.0000 0.0000 34419.2233 -155747.7086 297.9699 -190166.9318 -155652.6587 298.2766 -127.6403 -92.0533 561535.6808 7.0400 7.0467 PRESSURE: 999000 0.333159 189.611 -93.055 189.611 -141.792 95.4456 -93.0535 95.4446 -98.2526 GPRESSURE: 999000 28.1027 142.571 -67.8912 252.887 -91.1147 111.335 -116.797 121.099 -77.03 PRESSAVG: 999000 -20.7399 -8.04182 -0.118278 -8.04183 2.3816 -7.82291 -0.118281 -7.82291 -5.21458 GPRESSAVG: 999000 -20.8364 -8.27087 0.306931 -7.62843 2.38624 -8.01866 -0.60149 -7.94246 -5.17592 TIMING: 999000 CPU: 2624.26, 0.00259387/step Wall: 2624.26, 0.00259387/step, 6.48538 hours remaining, 208.132812 MB of memory in use. ENERGY: 999000 630.0085 1863.0991 1858.0341 112.6613 -212993.0551 17914.6562 0.0000 0.0000 34648.5230 -155966.0728 299.9549 -190614.5958 -155868.8731 299.0125 -79.9039 -46.6807 562779.9771 -7.8576 -7.8754 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1000000 WRITING COORDINATES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1000000 -156.955 -131.673 -115.339 -131.673 -12.3826 -146.198 -115.339 -146.196 48.654 GPRESSURE: 1000000 -149.234 -103.641 -167.921 -116.334 43.9732 -98.039 -114.205 -144.138 94.2033 PRESSAVG: 1000000 4.41759 -6.80525 -1.16206 -6.80526 13.2654 23.7013 -1.16204 23.7013 -17.2139 GPRESSAVG: 1000000 4.58194 -6.63699 -1.75578 -7.0296 13.029 23.94 -1.10638 24.062 -17.1556 TIMING: 1000000 CPU: 2626.93, 0.00266744/step Wall: 2626.93, 0.00266744/step, 6.66859 hours remaining, 208.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000000 645.7379 1910.4501 1836.0606 107.2701 -212745.3848 18012.4396 0.0000 0.0000 34481.8428 -155751.5837 298.5120 -190233.4265 -155657.5005 298.9070 -40.2280 -3.6859 562450.4092 0.1564 0.1518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000000 LDB: ============= START OF LOAD BALANCING ============== 2631.07 LDB: ============== END OF LOAD BALANCING =============== 2631.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2631.08 LDB: ============= START OF LOAD BALANCING ============== 2631.33 LDB: Largest compute 5797 load 0.020072 is 16.7% of average load 0.120252 LDB: Average compute 0.001362 is 1.1% of average load 0.120252 LDB: TIME 2631.34 LOAD: AVG 0.120252 MAX 0.172933 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.441 MB LDB: TIME 2631.34 LOAD: AVG 0.120252 MAX 0.172933 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 2631.34 LOAD: AVG 0.120252 MAX 0.172933 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: ============== END OF LOAD BALANCING =============== 2631.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2631.35 PRESSURE: 1001000 -180.855 -78.7591 -132.846 -78.7584 -23.7882 -17.2511 -132.846 -17.2499 -150.915 GPRESSURE: 1001000 -145.504 -75.8792 -122.852 -41.3825 -7.52287 -3.41273 -119.711 7.72778 -99.821 PRESSAVG: 1001000 -6.81921 -9.17722 -3.00426 -9.17721 30.6176 13.0713 -3.00423 13.0713 -12.465 GPRESSAVG: 1001000 -7.04802 -8.96528 -2.8267 -9.26986 31.0068 13.0342 -2.64395 12.8701 -12.5147 TIMING: 1001000 CPU: 2629.54, 0.00260809/step Wall: 2629.54, 0.00260809/step, 6.5195 hours remaining, 207.593750 MB of memory in use. ENERGY: 1001000 612.3054 1897.8751 1843.8038 134.2627 -212700.4123 17932.0845 0.0000 0.0000 34653.3756 -155626.7052 299.9969 -190280.0809 -155531.3712 299.2835 -118.5194 -84.2826 561161.0128 3.7778 3.8147 PRESSURE: 1002000 238.887 -107.776 -100.08 -107.774 -176.456 110.527 -100.079 110.528 -234.225 GPRESSURE: 1002000 260.038 -39.7223 -34.1496 -82.7432 -106.445 96.2483 -105.909 170.687 -245.811 PRESSAVG: 1002000 40.0452 -3.82828 -36.2974 -3.82826 -6.64088 19.4907 -36.2974 19.4906 -15.9203 GPRESSAVG: 1002000 40.0642 -3.86995 -36.163 -3.8095 -6.80775 19.0197 -36.5639 19.485 -16.123 TIMING: 1002000 CPU: 2632.12, 0.00258706/step Wall: 2632.12, 0.00258706/step, 6.46621 hours remaining, 207.593750 MB of memory in use. ENERGY: 1002000 610.2665 1924.6634 1862.1518 109.1851 -212682.6193 17881.1506 0.0000 0.0000 34420.4168 -155874.7851 297.9802 -190295.2019 -155779.9216 299.3989 -57.2644 -30.7392 561770.1725 5.8280 5.7112 PRESSURE: 1003000 -165.937 109.807 -65.6321 109.807 248.976 5.9128 -65.6318 5.91086 -2.86357 GPRESSURE: 1003000 -176.267 150.815 -77.0609 55.0369 338.417 -51.8942 -45.3956 -2.23672 17.5265 PRESSAVG: 1003000 -24.1997 -5.59071 14.6775 -5.59071 -3.54464 7.84818 14.6775 7.84814 25.422 GPRESSAVG: 1003000 -24.1763 -5.58195 14.326 -5.90432 -3.70421 8.00747 14.3527 7.72769 25.8326 TIMING: 1003000 CPU: 2634.71, 0.00258557/step Wall: 2634.71, 0.00258557/step, 6.46178 hours remaining, 207.593750 MB of memory in use. ENERGY: 1003000 637.5671 1852.0164 1858.8316 98.1965 -212978.9056 18112.0707 0.0000 0.0000 34355.3930 -156064.8303 297.4173 -190420.2233 -155969.4309 298.8126 26.7252 59.8920 560825.7574 -0.7741 -0.6826 PRESSURE: 1004000 -154.496 25.7452 91.4935 25.7448 -123.849 -10.671 91.4942 -10.6705 -23.6583 GPRESSURE: 1004000 -127.828 100.104 130.176 -67.2882 -115.095 47.07 5.95543 10.9854 42.5741 PRESSAVG: 1004000 29.3897 -7.10109 -28.9375 -7.10106 0.392775 5.79598 -28.9375 5.79599 -12.1122 GPRESSAVG: 1004000 29.4679 -6.79269 -28.703 -7.03755 0.890961 5.88715 -28.8266 6.01718 -12.2316 TIMING: 1004000 CPU: 2637.3, 0.0025873/step Wall: 2637.3, 0.0025873/step, 6.46536 hours remaining, 207.593750 MB of memory in use. ENERGY: 1004000 644.8430 1909.5254 1833.2808 103.3945 -212593.5635 18145.6349 0.0000 0.0000 34418.3906 -155538.4943 297.9627 -189956.8849 -155447.0369 298.6970 -100.6679 -66.7830 562828.9401 5.8901 6.0424 LDB: ============= START OF LOAD BALANCING ============== 2641.44 LDB: ============== END OF LOAD BALANCING =============== 2641.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2641.44 LDB: ============= START OF LOAD BALANCING ============== 2641.7 LDB: Largest compute 5797 load 0.020440 is 17.0% of average load 0.120199 LDB: Average compute 0.001363 is 1.1% of average load 0.120199 LDB: TIME 2641.7 LOAD: AVG 0.120199 MAX 0.173236 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.051 MB LDB: TIME 2641.7 LOAD: AVG 0.120199 MAX 0.173236 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.051 MB LDB: TIME 2641.7 LOAD: AVG 0.120199 MAX 0.173236 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2641.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2641.71 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1005000 WRITING COORDINATES TO RESTART FILE AT STEP 1005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1005000 -13.782 -217.735 -90.2982 -217.734 -144.632 361.522 -90.2976 361.521 -173.334 GPRESSURE: 1005000 -18.3579 -243.321 -77.259 -144.182 -125.036 393.747 -59.621 290.428 -91.2305 PRESSAVG: 1005000 39.9906 4.93025 -1.1444 4.93021 -31.7336 22.5412 -1.1444 22.5412 -10.5638 GPRESSAVG: 1005000 39.7569 4.85215 -1.09772 4.87948 -31.7326 22.7867 -1.09445 22.0724 -10.4576 TIMING: 1005000 CPU: 2639.92, 0.00262432/step Wall: 2639.92, 0.00262432/step, 6.55716 hours remaining, 207.171875 MB of memory in use. ENERGY: 1005000 659.7604 1909.7840 1855.7651 98.1112 -212923.0047 18080.9585 0.0000 0.0000 34919.0743 -155399.5513 302.2971 -190318.6256 -155304.5804 300.1451 -110.5826 -78.2083 562871.4843 -0.7689 -0.8111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1005000 PRESSURE: 1006000 -212.08 119.801 -112.65 119.801 -119.346 44.242 -112.651 44.2418 -125.87 GPRESSURE: 1006000 -221.955 54.2022 -133.514 183.031 -58.8685 5.87637 -124.883 110.896 -71.8001 PRESSAVG: 1006000 -30.8194 20.9806 33.7554 20.9806 42.1748 24.5844 33.7554 24.5844 -9.4311 GPRESSAVG: 1006000 -30.2748 20.7192 33.4131 20.9981 41.7276 24.5511 33.9305 24.969 -9.31053 TIMING: 1006000 CPU: 2642.52, 0.00259741/step Wall: 2642.52, 0.00259741/step, 6.4892 hours remaining, 207.171875 MB of memory in use. ENERGY: 1006000 666.6467 1912.7113 1851.0225 110.4334 -212657.7012 18078.0853 0.0000 0.0000 34658.0114 -155380.7906 300.0371 -190038.8020 -155295.1233 300.3591 -152.4321 -117.5413 564018.3240 0.6414 0.7141 PRESSURE: 1007000 -74.8482 43.9527 90.4793 43.9537 -54.7188 -56.4555 90.4793 -56.4553 -181.71 GPRESSURE: 1007000 -46.6591 100.847 -2.6339 53.1767 -29.8801 -32.0143 194.382 -33.5906 -139.219 PRESSAVG: 1007000 19.3596 29.7658 -9.42822 29.7658 -13.9326 -1.21545 -9.42824 -1.21549 -3.25156 GPRESSAVG: 1007000 19.2452 29.7737 -9.03346 29.7493 -13.8369 -1.3553 -9.63034 -1.23666 -3.24526 TIMING: 1007000 CPU: 2645.11, 0.00258859/step Wall: 2645.11, 0.00258859/step, 6.46645 hours remaining, 207.171875 MB of memory in use. ENERGY: 1007000 625.7761 1958.5374 1888.4700 106.3388 -212342.2561 17928.6674 0.0000 0.0000 34605.6430 -155228.8234 299.5837 -189834.4665 -155138.3591 300.4108 -103.7588 -71.9192 562818.7923 0.7251 0.7210 PRESSURE: 1008000 31.8525 8.89533 -43.8099 8.89611 23.1334 149.423 -43.8097 149.423 -173.971 GPRESSURE: 1008000 81.5553 -26.1658 72.874 63.2741 42.2255 92.2362 -109.85 98.3933 -140.559 PRESSAVG: 1008000 -3.97957 22.6361 -5.59466 22.6361 -17.8754 15.7006 -5.59467 15.7007 4.57007 GPRESSAVG: 1008000 -4.02421 22.7368 -5.34511 22.3872 -18.0377 15.2053 -5.60546 15.5646 4.65575 TIMING: 1008000 CPU: 2647.69, 0.00258799/step Wall: 2647.69, 0.00258799/step, 6.46423 hours remaining, 207.171875 MB of memory in use. ENERGY: 1008000 653.9992 1851.8606 1873.7555 103.6722 -212907.8962 18158.7241 0.0000 0.0000 34550.8602 -155715.0244 299.1095 -190265.8846 -155620.1599 299.6591 -39.6616 -5.5929 562133.3564 -5.7616 -5.8021 LDB: ============= START OF LOAD BALANCING ============== 2651.84 LDB: ============== END OF LOAD BALANCING =============== 2651.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2651.84 LDB: ============= START OF LOAD BALANCING ============== 2652.1 LDB: Largest compute 5787 load 0.019549 is 16.3% of average load 0.120228 LDB: Average compute 0.001362 is 1.1% of average load 0.120228 LDB: TIME 2652.1 LOAD: AVG 0.120228 MAX 0.174119 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 2652.1 LOAD: AVG 0.120228 MAX 0.174119 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: TIME 2652.1 LOAD: AVG 0.120228 MAX 0.174119 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2652.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2652.11 PRESSURE: 1009000 -208.842 74.3769 -110.405 74.3752 117.8 -14.0116 -110.406 -14.0117 -319.155 GPRESSURE: 1009000 -180.591 41.3901 -55.7484 18.3991 162.739 -59.362 -113.59 47.391 -302.512 PRESSAVG: 1009000 -29.2286 -17.3594 27.955 -17.3594 -0.0723463 -10.0551 27.955 -10.0551 7.47542 GPRESSAVG: 1009000 -29.0837 -17.2565 27.582 -17.6076 0.012516 -9.64217 28.1385 -9.91916 7.02812 TIMING: 1009000 CPU: 2650.3, 0.0026051/step Wall: 2650.3, 0.0026051/step, 6.50623 hours remaining, 206.457031 MB of memory in use. ENERGY: 1009000 663.4701 1893.9676 1878.8619 115.3317 -213397.6141 18207.2163 0.0000 0.0000 34568.5260 -156070.2403 299.2624 -190638.7664 -155980.6514 299.1202 -136.7324 -106.7882 562872.0116 -7.2752 -7.3477 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1010000 WRITING COORDINATES TO RESTART FILE AT STEP 1010000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1010000 16.2601 75.7561 -53.1164 75.7565 -128.16 -86.3588 -53.1149 -86.3574 74.911 GPRESSURE: 1010000 4.72382 103.471 78.2445 64.4252 -71.3524 -177.008 -102.255 -11.0814 143.527 PRESSAVG: 1010000 37.4106 -4.65711 3.56448 -4.65713 -43.8166 -5.67886 3.56445 -5.67883 4.94158 GPRESSAVG: 1010000 37.2104 -4.94536 3.96377 -4.57321 -43.5514 -5.67583 3.2206 -5.92679 5.1275 TIMING: 1010000 CPU: 2652.9, 0.00259902/step Wall: 2652.9, 0.00259902/step, 6.49034 hours remaining, 206.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010000 644.3251 1887.1303 1892.9773 104.3876 -213527.6398 18346.5105 0.0000 0.0000 34683.1037 -155969.2053 300.2543 -190652.3089 -155868.7704 298.3406 -12.3297 25.6329 562720.6151 -0.4881 -0.4045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1010000 WRITING VELOCITIES TO RESTART FILE AT STEP 1010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1011000 60.2056 -21.3657 -50.9058 -21.3655 -106.412 67.0457 -50.9054 67.0436 204.324 GPRESSURE: 1011000 124.544 -88.1602 -6.35324 74.3886 -96.4801 61.3065 -60.6074 -24.8735 230.861 PRESSAVG: 1011000 -2.36654 6.70843 -18.3938 6.70844 23.2713 40.3577 -18.3938 40.3577 -12.9849 GPRESSAVG: 1011000 -1.89605 7.02191 -18.5281 6.74126 23.0475 40.1502 -17.837 40.0498 -13.2839 TIMING: 1011000 CPU: 2655.5, 0.00260257/step Wall: 2655.5, 0.00260257/step, 6.49847 hours remaining, 206.457031 MB of memory in use. ENERGY: 1011000 633.9537 1863.8837 1841.7593 109.1188 -212956.8442 18190.1220 0.0000 0.0000 34421.8634 -155896.1434 297.9927 -190318.0068 -155803.0245 298.1429 52.7059 86.3083 560972.2836 2.6400 2.6225 PRESSURE: 1012000 -171.636 8.05348 109.094 8.05352 -118.756 26.7501 109.093 26.7503 76.7801 GPRESSURE: 1012000 -138.377 52.8473 146.865 -65.2729 -95.3462 19.2971 83.1879 -15.1424 122.627 PRESSAVG: 1012000 -5.20104 20.9094 9.89803 20.9094 7.83924 -5.72562 9.898 -5.72565 14.7121 GPRESSAVG: 1012000 -5.51583 20.9356 10.0103 20.9878 8.09626 -5.82228 9.54445 -5.37061 14.9664 TIMING: 1012000 CPU: 2658.09, 0.0025905/step Wall: 2658.09, 0.0025905/step, 6.4676 hours remaining, 206.457031 MB of memory in use. ENERGY: 1012000 630.2883 1888.9019 1852.3819 110.4679 -212689.5410 17940.8018 0.0000 0.0000 34456.2795 -155810.4197 298.2907 -190266.6992 -155713.9989 298.8947 -71.2041 -37.0318 562047.3164 5.7834 5.8490 LDB: ============= START OF LOAD BALANCING ============== 2662.23 LDB: ============== END OF LOAD BALANCING =============== 2662.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2662.24 LDB: ============= START OF LOAD BALANCING ============== 2662.5 LDB: Largest compute 5787 load 0.020326 is 16.9% of average load 0.120237 LDB: Average compute 0.001362 is 1.1% of average load 0.120237 LDB: TIME 2662.5 LOAD: AVG 0.120237 MAX 0.172513 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.281 MB LDB: TIME 2662.5 LOAD: AVG 0.120237 MAX 0.172513 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.48 MB LDB: TIME 2662.5 LOAD: AVG 0.120237 MAX 0.172513 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.48 MB LDB: ============== END OF LOAD BALANCING =============== 2662.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2662.51 PRESSURE: 1013000 -88.7955 58.1995 10.1775 58.2005 94.1817 110.423 10.1783 110.423 -368.448 GPRESSURE: 1013000 -53.7268 -30.6311 15.8581 32.1803 82.2736 139.702 -17.6844 87.5463 -308.359 PRESSAVG: 1013000 1.33879 1.71476 -39.3192 1.71477 1.92836 -3.78872 -39.3192 -3.78874 -2.05595 GPRESSAVG: 1013000 1.57754 1.80291 -39.2421 1.93095 1.85233 -3.4575 -39.2729 -3.73153 -2.1576 TIMING: 1013000 CPU: 2660.7, 0.00260666/step Wall: 2660.7, 0.00260666/step, 6.50725 hours remaining, 207.171875 MB of memory in use. ENERGY: 1013000 648.7663 1871.6158 1837.1323 107.5777 -212932.4390 17990.8341 0.0000 0.0000 34454.9949 -156021.5179 298.2795 -190476.5128 -155923.8280 298.7615 -121.0206 -93.2708 560694.4595 0.4037 0.4241 PRESSURE: 1014000 -170.891 -68.9277 19.7274 -68.9278 -214.119 68.9759 19.7259 68.9769 187.805 GPRESSURE: 1014000 -76.5887 -69.5529 -43.9376 -69.8588 -197.721 127.154 -0.236383 68.7918 175.307 PRESSAVG: 1014000 -4.05165 15.9797 -8.7661 15.9796 11.8801 -28.142 -8.7661 -28.142 9.26506 GPRESSAVG: 1014000 -4.0193 16.02 -9.0641 16.1439 11.8984 -28.2728 -9.03856 -28.2853 9.39351 TIMING: 1014000 CPU: 2663.29, 0.00259219/step Wall: 2663.29, 0.00259219/step, 6.4704 hours remaining, 207.171875 MB of memory in use. ENERGY: 1014000 634.9797 1926.8369 1844.6232 108.0222 -212924.5349 18081.9314 0.0000 0.0000 34392.1810 -155935.9605 297.7358 -190328.1415 -155841.5067 298.5169 -65.7351 -33.0007 561890.8877 5.6978 5.7575 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1015000 WRITING COORDINATES TO RESTART FILE AT STEP 1015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1015000 -65.5133 30.7714 -91.7039 30.7709 -69.6831 -104.677 -91.7047 -104.676 -112.48 GPRESSURE: 1015000 -47.493 -7.73134 -114.716 53.8503 -64.0059 -75.6377 -45.5303 -186.803 -46.2814 PRESSAVG: 1015000 10.4535 11.272 -7.19128 11.272 -2.57038 -7.28458 -7.19128 -7.28459 -10.036 GPRESSAVG: 1015000 10.221 11.4276 -7.26722 10.6233 -2.30946 -7.51235 -6.90181 -7.43654 -10.112 TIMING: 1015000 CPU: 2665.97, 0.00267798/step Wall: 2665.97, 0.00267798/step, 6.6838 hours remaining, 207.296875 MB of memory in use. ENERGY: 1015000 601.3820 1859.9131 1843.7570 92.3173 -212638.1204 17782.2334 0.0000 0.0000 34641.0948 -155817.4227 299.8906 -190458.5174 -155728.5436 298.9220 -82.5589 -52.5934 560990.2569 -0.7176 -0.7335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1015000 PRESSURE: 1016000 -11.656 -43.7048 -16.4772 -43.7034 83.3966 -3.96004 -16.4769 -3.9606 53.3918 GPRESSURE: 1016000 48.1708 -28.0933 -22.6947 -12.6003 55.7338 9.47151 -7.50235 10.8451 128.779 PRESSAVG: 1016000 11.2859 11.7607 9.00072 11.7607 -2.16226 -5.46433 9.00072 -5.46431 -0.288248 GPRESSAVG: 1016000 11.431 11.2664 9.33879 12.226 -2.41391 -5.22342 9.07363 -5.75424 -0.215429 TIMING: 1016000 CPU: 2668.56, 0.00259323/step Wall: 2668.56, 0.00259323/step, 6.47154 hours remaining, 207.296875 MB of memory in use. ENERGY: 1016000 628.1433 1887.9574 1843.2405 112.1631 -213014.3730 18270.5919 0.0000 0.0000 34501.8525 -155770.4244 298.6852 -190272.2769 -155673.1894 298.3182 41.7108 77.5613 562576.8805 2.9451 2.9339 LDB: ============= START OF LOAD BALANCING ============== 2672.7 LDB: ============== END OF LOAD BALANCING =============== 2672.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2672.71 LDB: ============= START OF LOAD BALANCING ============== 2672.97 LDB: Largest compute 5787 load 0.021563 is 18.0% of average load 0.120122 LDB: Average compute 0.001363 is 1.1% of average load 0.120122 LDB: TIME 2672.97 LOAD: AVG 0.120122 MAX 0.171855 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 2672.97 LOAD: AVG 0.120122 MAX 0.171855 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 2672.97 LOAD: AVG 0.120122 MAX 0.171855 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: ============== END OF LOAD BALANCING =============== 2672.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2672.98 PRESSURE: 1017000 -39.593 -30.8869 -57.9398 -30.8869 -66.937 -77.6164 -57.9412 -77.6181 -191.792 GPRESSURE: 1017000 6.85705 -94.3204 -131.483 -12.351 -18.4789 -52.8083 1.23998 -94.1125 -175.862 PRESSAVG: 1017000 -31.1393 2.33329 5.11513 2.33325 18.9255 -13.2079 5.11513 -13.208 16.9386 GPRESSAVG: 1017000 -31.287 2.29148 4.83277 2.37572 19.0985 -12.9207 4.94518 -13.1472 17.0465 TIMING: 1017000 CPU: 2671.18, 0.00261458/step Wall: 2671.18, 0.00261458/step, 6.52409 hours remaining, 207.683594 MB of memory in use. ENERGY: 1017000 648.1362 1882.7698 1881.2424 112.9228 -212606.0017 17847.5923 0.0000 0.0000 34419.4415 -155813.8966 297.9717 -190233.3381 -155716.8630 299.5314 -99.4405 -62.4948 560803.5761 1.5750 1.6193 PRESSURE: 1018000 -272.158 12.9456 -75.2846 12.946 73.1842 46.1116 -75.2844 46.1116 145.36 GPRESSURE: 1018000 -199.185 -27.536 -129.869 0.11935 103.592 77.0578 4.3698 6.22368 141.37 PRESSAVG: 1018000 -27.6056 36.0225 -5.71475 36.0225 27.2023 -20.9107 -5.71472 -20.9106 -11.2847 GPRESSAVG: 1018000 -27.5979 36.3151 -5.40335 35.7853 27.2969 -21.0483 -6.02543 -20.6084 -11.4598 TIMING: 1018000 CPU: 2673.77, 0.00259453/step Wall: 2673.77, 0.00259453/step, 6.47335 hours remaining, 207.683594 MB of memory in use. ENERGY: 1018000 627.0946 1873.0167 1852.1391 103.5699 -213329.8337 18382.7527 0.0000 0.0000 34471.4657 -156019.7952 298.4221 -190491.2609 -155925.1709 298.4806 -17.8714 15.2588 563412.4709 -3.8960 -3.9203 PRESSURE: 1019000 366.007 -127.374 -83.2596 -127.373 126.203 -33.6498 -83.2593 -33.6496 -22.4428 GPRESSURE: 1019000 372.992 -168.09 -82.6126 -232.826 165.461 -29.0975 -108.021 22.8137 28.8383 PRESSAVG: 1019000 8.80501 4.03358 16.6993 4.03356 -3.71784 39.4156 16.6994 39.4155 4.42911 GPRESSAVG: 1019000 8.66351 3.96917 16.7409 4.00215 -3.64328 39.6157 17.1748 39.5847 4.24398 TIMING: 1019000 CPU: 2676.36, 0.00259321/step Wall: 2676.36, 0.00259321/step, 6.46935 hours remaining, 207.683594 MB of memory in use. ENERGY: 1019000 641.9686 1857.1241 1861.1358 101.6945 -213038.3504 18336.9463 0.0000 0.0000 34242.6863 -155996.7948 296.4416 -190239.4811 -155909.1340 298.2783 156.5889 189.0970 561465.9267 3.1721 3.0881 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1020000 WRITING COORDINATES TO RESTART FILE AT STEP 1020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1020000 196.925 163.911 -94.0675 163.91 85.0753 3.52541 -94.0664 3.52449 -73.1969 GPRESSURE: 1020000 205.595 36.6254 -98.1486 194.263 130.069 86.1698 -66.9906 -23.6031 -14.873 PRESSAVG: 1020000 30.6968 17.5969 -55.3382 17.597 -21.0575 28.4784 -55.3382 28.4784 4.31623 GPRESSAVG: 1020000 30.7485 17.3051 -55.7658 17.4894 -21.1312 28.206 -54.887 28.3523 4.26205 TIMING: 1020000 CPU: 2678.97, 0.00261059/step Wall: 2678.97, 0.00261059/step, 6.51197 hours remaining, 207.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020000 626.7869 1911.0176 1862.3023 95.7061 -212970.4093 18313.6653 0.0000 0.0000 34556.4182 -155604.5129 299.1576 -190160.9311 -155513.1441 298.5852 69.6011 106.9302 562482.1751 4.6518 4.6265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1020000 LDB: ============= START OF LOAD BALANCING ============== 2683.12 LDB: ============== END OF LOAD BALANCING =============== 2683.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2683.12 LDB: ============= START OF LOAD BALANCING ============== 2683.38 LDB: Largest compute 5787 load 0.021963 is 18.3% of average load 0.120192 LDB: Average compute 0.001369 is 1.1% of average load 0.120192 LDB: TIME 2683.39 LOAD: AVG 0.120192 MAX 0.171146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 2683.39 LOAD: AVG 0.120192 MAX 0.171146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 2683.39 LOAD: AVG 0.120192 MAX 0.171146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 2683.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2683.39 PRESSURE: 1021000 -251.143 -252.128 -48.863 -252.128 -274.417 26.1289 -48.8625 26.1293 -185.757 GPRESSURE: 1021000 -216.262 -312.227 -126.301 -244.735 -230.48 106.442 72.6758 31.2295 -174.644 PRESSAVG: 1021000 -7.43947 -13.5482 -24.2456 -13.5482 -7.52603 12.2794 -24.2456 12.2793 -5.5783 GPRESSAVG: 1021000 -7.34729 -13.1714 -24.044 -13.3931 -7.77883 12.4269 -24.4931 12.3529 -5.43984 TIMING: 1021000 CPU: 2681.59, 0.00261236/step Wall: 2681.59, 0.00261236/step, 6.51567 hours remaining, 206.960938 MB of memory in use. ENERGY: 1021000 610.3498 1945.8754 1831.5674 105.1936 -212812.8122 17984.2227 0.0000 0.0000 34717.4051 -155618.1982 300.5512 -190335.6033 -155525.8205 299.2959 -237.1055 -207.1287 564004.5309 -6.8479 -6.8553 PRESSURE: 1022000 8.72055 76.8291 243.511 76.8301 82.0016 -104.263 243.511 -104.263 -217.46 GPRESSURE: 1022000 42.9811 86.2363 195.43 -16.3218 64.8904 -133.374 192.493 -8.35689 -141.145 PRESSAVG: 1022000 -5.10418 23.1358 5.3415 23.1359 1.69193 -11.3156 5.34149 -11.3156 4.05508 GPRESSAVG: 1022000 -5.09223 23.2646 5.47913 22.663 1.91999 -11.5743 5.17355 -11.1037 3.89639 TIMING: 1022000 CPU: 2684.18, 0.00259245/step Wall: 2684.18, 0.00259245/step, 6.46529 hours remaining, 207.164062 MB of memory in use. ENERGY: 1022000 601.9639 1906.6411 1885.8507 104.0066 -212904.4847 17973.2461 0.0000 0.0000 34939.2968 -155493.4794 302.4722 -190432.7762 -155391.9614 299.3773 -42.2459 -11.0912 561876.0277 0.2143 0.2414 PRESSURE: 1023000 -85.229 208.509 178.392 208.509 -13.7248 -97.4111 178.391 -97.4113 205.964 GPRESSURE: 1023000 -121.774 225.451 196.849 171.949 70.4713 -92.2328 86.542 -5.30826 260.815 PRESSAVG: 1023000 -11.8739 15.9007 27.6137 15.9007 -3.66794 15.6966 27.6137 15.6966 -4.39246 GPRESSAVG: 1023000 -12.0512 16.1881 27.6091 15.9848 -3.6748 15.4707 27.5479 15.6739 -4.16188 TIMING: 1023000 CPU: 2686.78, 0.00259955/step Wall: 2686.78, 0.00259955/step, 6.48227 hours remaining, 207.164062 MB of memory in use. ENERGY: 1023000 625.3233 1906.4236 1868.1856 97.5907 -213033.2890 18319.5837 0.0000 0.0000 34503.4497 -155712.7325 298.6990 -190216.1822 -155614.4586 299.7738 35.6702 69.8375 563572.1420 -6.6448 -6.6293 PRESSURE: 1024000 310.592 -99.0161 95.4685 -99.0161 -73.1413 -160.189 95.4681 -160.189 65.0585 GPRESSURE: 1024000 327.02 -78.0682 145.306 -175.96 -64.3307 -79.909 67.2277 -161.162 140.582 PRESSAVG: 1024000 20.3854 -10.7274 -2.0086 -10.7274 21.4552 -23.0104 -2.00861 -23.0104 -12.4669 GPRESSAVG: 1024000 20.4347 -11.0864 -2.39727 -10.4697 21.3931 -23.0141 -1.98772 -23.0434 -12.3591 TIMING: 1024000 CPU: 2689.39, 0.00260635/step Wall: 2689.39, 0.00260635/step, 6.4985 hours remaining, 207.164062 MB of memory in use. ENERGY: 1024000 628.7115 1898.6029 1889.8752 106.3875 -213195.1543 18338.8972 0.0000 0.0000 34817.3071 -155515.3728 301.4161 -190332.6799 -155422.5240 299.7034 100.8364 134.4239 562013.3251 9.7912 9.8229 LDB: ============= START OF LOAD BALANCING ============== 2693.53 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2693.53 LDB: =============== DONE WITH MIGRATION ================ 2693.53 LDB: ============= START OF LOAD BALANCING ============== 2693.79 LDB: Largest compute 5787 load 0.021152 is 17.6% of average load 0.120249 LDB: Average compute 0.001363 is 1.1% of average load 0.120249 LDB: TIME 2693.8 LOAD: AVG 0.120249 MAX 0.173802 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.422 MB LDB: TIME 2693.8 LOAD: AVG 0.120249 MAX 0.173802 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: TIME 2693.8 LOAD: AVG 0.120249 MAX 0.173802 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: ============== END OF LOAD BALANCING =============== 2693.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2693.8 PRESSURE: 1025000 -102.556 59.1878 -14.6003 59.1866 -120.35 82.1327 -14.5997 82.133 93.5269 GPRESSURE: 1025000 -56.9478 49.3791 -0.510057 62.929 -78.7714 87.0858 -55.2579 72.7365 96.3293 PRESSAVG: 1025000 -50.6556 -4.25712 -0.501991 -4.25712 2.70037 7.9584 -0.501971 7.95842 50.6168 GPRESSAVG: 1025000 -50.3208 -4.01542 -0.261302 -4.5424 2.64158 8.19904 -0.511897 7.61789 50.4545 TIMING: 1025000 CPU: 2692, 0.0026192/step Wall: 2692, 0.0026192/step, 6.52982 hours remaining, 209.332031 MB of memory in use. ENERGY: 1025000 653.0529 1859.0147 1877.1399 97.1271 -212398.1182 18024.8800 0.0000 0.0000 34460.2273 -155426.6763 298.3248 -189886.9036 -155335.7025 299.7440 -43.1263 -13.1299 563211.3621 0.8872 0.9251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1025000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1025000 WRITING COORDINATES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1026000 243.383 71.6043 113.906 71.6046 80.11 33.4988 113.905 33.4976 123.326 GPRESSURE: 1026000 261.621 70.7346 130.947 83.7151 105.739 50.4039 142.213 33.2152 183.955 PRESSAVG: 1026000 16.2011 13.0606 -13.321 13.0606 -2.71069 14.981 -13.321 14.9811 -13.9317 GPRESSAVG: 1026000 15.9433 12.7826 -13.0245 13.4306 -2.34936 15.2246 -13.0401 15.4831 -14.0191 TIMING: 1026000 CPU: 2694.62, 0.00261783/step Wall: 2694.62, 0.00261783/step, 6.52568 hours remaining, 209.535156 MB of memory in use. ENERGY: 1026000 662.4641 1881.0798 1852.6098 100.0485 -213146.2808 18241.7306 0.0000 0.0000 34693.3360 -155715.0122 300.3429 -190408.3482 -155617.0709 299.8337 148.9394 183.7715 559079.1782 -0.1471 -0.1417 PRESSURE: 1027000 -247.117 -140.812 120.421 -140.81 -476.629 -71.1634 120.421 -71.1629 -194.385 GPRESSURE: 1027000 -190.735 -84.0152 127.778 -194.048 -434.129 -56.1121 136.775 -68.5328 -181.74 PRESSAVG: 1027000 27.5209 -6.27642 -0.533228 -6.27639 -10.4772 -14.9876 -0.533238 -14.9876 -5.43981 GPRESSAVG: 1027000 27.4075 -6.68466 -0.366604 -6.32832 -10.6598 -15.3174 -0.606045 -14.872 -5.07746 TIMING: 1027000 CPU: 2697.23, 0.00260265/step Wall: 2697.23, 0.00260265/step, 6.4871 hours remaining, 209.535156 MB of memory in use. ENERGY: 1027000 645.8431 1919.3290 1848.7298 111.3147 -212442.2396 17647.5203 0.0000 0.0000 34432.1445 -155837.3582 298.0817 -190269.5027 -155734.7557 298.9720 -306.0440 -268.8680 562400.2972 3.8680 3.8901 PRESSURE: 1028000 56.9718 124.678 130.851 124.676 -145.727 -96.8608 130.851 -96.8609 -15.1457 GPRESSURE: 1028000 68.1001 102.945 85.0547 101.642 -65.2071 -19.9691 57.4745 -130.423 -11.986 PRESSAVG: 1028000 15.7252 0.28468 8.73907 0.284717 -20.0824 -21.6873 8.7391 -21.6873 0.617357 GPRESSAVG: 1028000 15.7657 0.660738 8.5824 0.404672 -20.0928 -21.9442 8.60426 -22.0104 0.496197 TIMING: 1028000 CPU: 2699.83, 0.00260408/step Wall: 2699.83, 0.00260408/step, 6.48994 hours remaining, 209.535156 MB of memory in use. ENERGY: 1028000 653.0217 1894.9552 1852.6492 93.5917 -212666.5602 18086.1842 0.0000 0.0000 34512.7973 -155573.3610 298.7799 -190086.1583 -155478.8115 299.5804 -34.6337 -3.0310 561803.5130 -1.2466 -1.2770 LDB: ============= START OF LOAD BALANCING ============== 2703.97 LDB: ============== END OF LOAD BALANCING =============== 2703.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2703.97 LDB: ============= START OF LOAD BALANCING ============== 2704.24 LDB: Largest compute 5787 load 0.020402 is 17.0% of average load 0.120233 LDB: Average compute 0.001362 is 1.1% of average load 0.120233 LDB: TIME 2704.24 LOAD: AVG 0.120233 MAX 0.175011 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208 MB LDB: TIME 2704.24 LOAD: AVG 0.120233 MAX 0.175011 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208 MB LDB: TIME 2704.24 LOAD: AVG 0.120233 MAX 0.175011 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208 MB LDB: ============== END OF LOAD BALANCING =============== 2704.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2704.25 PRESSURE: 1029000 -39.2354 -81.2276 -49.3876 -81.2266 -60.8493 25.5393 -49.3875 25.5415 -379.896 GPRESSURE: 1029000 -100.188 -92.7046 -97.4977 -9.73743 -26.5967 11.9362 -142.956 -26.9478 -247.631 PRESSAVG: 1029000 34.6611 8.96592 -8.85773 8.96589 -28.8501 8.77709 -8.85774 8.77709 -2.74375 GPRESSAVG: 1029000 34.7396 8.94836 -8.83743 9.06772 -28.7741 8.96849 -8.83713 8.73568 -2.83207 TIMING: 1029000 CPU: 2702.44, 0.00261288/step Wall: 2702.44, 0.00261288/step, 6.51116 hours remaining, 209.859375 MB of memory in use. ENERGY: 1029000 643.2027 1948.9408 1828.5621 116.9076 -213073.6529 18053.2968 0.0000 0.0000 34705.4551 -155777.2878 300.4478 -190482.7429 -155686.4338 299.1905 -159.9936 -124.8051 561594.8961 1.0224 1.0445 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1030000 WRITING COORDINATES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1030000 -274.993 52.8359 -23.7755 52.8367 68.2606 -180.982 -23.776 -180.98 -16.5657 GPRESSURE: 1030000 -213.479 96.8944 22.8812 66.6885 98.9099 -180.19 -7.50634 -190.07 -9.1217 PRESSAVG: 1030000 41.2284 12.1292 -4.52052 12.1292 -30.309 15.5557 -4.52052 15.5557 -22.3811 GPRESSAVG: 1030000 41.2313 11.9213 -4.31571 11.8641 -30.2112 15.5251 -4.37414 15.4633 -22.3563 TIMING: 1030000 CPU: 2705.64, 0.00320266/step Wall: 2705.64, 0.00320266/step, 7.97996 hours remaining, 210.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030000 632.5040 1869.2052 1856.9750 110.3655 -212815.3391 18044.7553 0.0000 0.0000 34534.3936 -155767.1405 298.9669 -190301.5341 -155676.2653 299.1589 -74.4326 -41.2303 562291.5954 -3.8206 -3.7787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1030000 PRESSURE: 1031000 -181.634 -123.398 -89.3488 -123.397 -84.7697 39.3231 -89.3488 39.3211 168.16 GPRESSURE: 1031000 -159.301 -128.775 -161.977 -131.794 -40.9467 130.954 -22.9707 54.986 196.246 PRESSAVG: 1031000 5.95632 12.0631 -0.892278 12.0631 2.93403 11.1185 -0.892283 11.1185 -0.638184 GPRESSAVG: 1031000 6.11513 12.2773 -1.06876 11.9346 2.47482 11.1279 -0.502474 11.433 -0.235155 TIMING: 1031000 CPU: 2708.29, 0.00264134/step Wall: 2708.29, 0.00264134/step, 6.58062 hours remaining, 210.062500 MB of memory in use. ENERGY: 1031000 632.4434 1877.3050 1846.9012 94.3621 -212647.9973 18036.3082 0.0000 0.0000 34522.9611 -155637.7163 298.8679 -190160.6774 -155542.7521 299.2111 -32.7477 -1.3339 562595.2756 2.7507 2.7849 PRESSURE: 1032000 41.6382 158.212 61.8779 158.212 -34.4789 80.6352 61.8766 80.6354 -241.637 GPRESSURE: 1032000 12.8121 166.337 -7.26316 236.367 31.9112 117.807 101.256 47.1599 -186.541 PRESSAVG: 1032000 -18.5699 3.09257 22.9714 3.09261 -18.8027 11.2125 22.9714 11.2125 27.4358 GPRESSAVG: 1032000 -18.6241 2.6829 23.0598 3.08508 -18.5899 11.1906 22.5515 10.3379 27.1564 TIMING: 1032000 CPU: 2710.88, 0.00259771/step Wall: 2710.88, 0.00259771/step, 6.47119 hours remaining, 210.062500 MB of memory in use. ENERGY: 1032000 644.4613 1887.3366 1863.9873 110.9973 -212848.9842 18217.7339 0.0000 0.0000 34439.4285 -155685.0392 298.1448 -190124.4677 -155589.7354 299.2261 -78.1593 -47.2726 562445.0028 -3.3122 -3.3525 LDB: ============= START OF LOAD BALANCING ============== 2715.03 LDB: ============== END OF LOAD BALANCING =============== 2715.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2715.03 LDB: ============= START OF LOAD BALANCING ============== 2715.29 LDB: Largest compute 5787 load 0.021253 is 17.7% of average load 0.120128 LDB: Average compute 0.001367 is 1.1% of average load 0.120128 LDB: TIME 2715.29 LOAD: AVG 0.120128 MAX 0.176629 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.965 MB LDB: TIME 2715.29 LOAD: AVG 0.120128 MAX 0.176629 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: TIME 2715.29 LOAD: AVG 0.120128 MAX 0.176629 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2715.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2715.3 PRESSURE: 1033000 -1.04489 -72.7686 -59.0244 -72.7683 75.0806 -109.766 -59.0243 -109.767 245.77 GPRESSURE: 1033000 21.9894 -13.9584 -49.5598 -112.17 91.6132 -142.495 69.876 -39.1899 300.408 PRESSAVG: 1033000 -28.695 6.72693 -6.4304 6.72693 29.6372 -5.04811 -6.43038 -5.04811 13.1227 GPRESSAVG: 1033000 -28.9 7.32092 -6.40966 6.62785 29.7899 -5.22702 -6.13455 -4.46307 13.1244 TIMING: 1033000 CPU: 2713.5, 0.00261526/step Wall: 2713.5, 0.00261526/step, 6.51418 hours remaining, 206.460938 MB of memory in use. ENERGY: 1033000 663.5236 1858.4664 1862.8457 105.8537 -213204.3795 18404.1391 0.0000 0.0000 34756.3363 -155553.2147 300.8883 -190309.5510 -155452.0513 299.4360 106.6018 138.0034 561822.0387 4.6883 4.6714 PRESSURE: 1034000 112.623 27.9025 -7.10017 27.9024 -336.917 111.11 -7.10059 111.11 79.457 GPRESSURE: 1034000 87.507 17.8578 77.0566 -26.2413 -256.585 111.25 -15.1948 -9.50909 123.477 PRESSAVG: 1034000 -29.0892 -4.03444 -7.66203 -4.03445 9.35945 4.23532 -7.66203 4.23531 44.6663 GPRESSAVG: 1034000 -29.2501 -4.4843 -7.49057 -4.05444 9.16523 4.05062 -7.51646 4.29471 44.8134 TIMING: 1034000 CPU: 2716.09, 0.00259395/step Wall: 2716.09, 0.00259395/step, 6.46037 hours remaining, 206.460938 MB of memory in use. ENERGY: 1034000 631.7534 1927.3047 1875.9220 114.5449 -212886.7802 17956.2421 0.0000 0.0000 34617.1031 -155763.9101 299.6829 -190381.0132 -155668.1112 299.4419 -48.2792 -15.2004 560870.2595 8.3122 8.2428 PRESSURE: 1035000 172.189 24.8066 -4.1278 24.8068 275.691 -52.4174 -4.1277 -52.4173 117.337 GPRESSURE: 1035000 202.531 -11.8382 21.5174 -48.5497 270.08 36.4684 13.206 -134.592 197.154 PRESSAVG: 1035000 17.5555 -1.93606 -0.547142 -1.93605 -21.7287 12.7579 -0.54716 12.7579 7.91304 GPRESSAVG: 1035000 17.695 -2.0163 -0.181381 -1.68234 -21.5381 12.9143 -0.99644 12.1824 7.63671 TIMING: 1035000 CPU: 2718.69, 0.00259846/step Wall: 2718.69, 0.00259846/step, 6.47089 hours remaining, 206.460938 MB of memory in use. ENERGY: 1035000 596.4011 1881.4583 1827.8389 105.9246 -213054.8717 18350.2213 0.0000 0.0000 34684.6203 -155608.4072 300.2674 -190293.0276 -155507.7884 299.5955 188.4059 223.2549 561576.6012 1.2466 1.2646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1035000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1035000 WRITING COORDINATES TO RESTART FILE AT STEP 1035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1036000 17.3072 -25.5805 111.067 -25.5811 -145.928 3.37995 111.066 3.37929 109.735 GPRESSURE: 1036000 116.473 5.16753 -11.3506 -46.8722 -110.343 -75.0942 82.6043 -22.0278 88.7935 PRESSAVG: 1036000 3.68495 5.7069 -2.27136 5.70689 20.5482 -8.6913 -2.27133 -8.69132 -19.6539 GPRESSAVG: 1036000 3.70497 6.08682 -2.58215 5.58471 20.2283 -8.82744 -1.98997 -8.49451 -19.3489 TIMING: 1036000 CPU: 2721.31, 0.00261774/step Wall: 2721.31, 0.00261774/step, 6.51818 hours remaining, 206.460938 MB of memory in use. ENERGY: 1036000 622.3892 1800.3195 1863.9125 100.5373 -212663.2441 18241.7139 0.0000 0.0000 34495.0082 -155539.3635 298.6259 -190034.3717 -155440.0584 299.4712 -6.2954 31.6413 564107.9406 1.5264 1.5281 LDB: ============= START OF LOAD BALANCING ============== 2725.45 LDB: ============== END OF LOAD BALANCING =============== 2725.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2725.45 LDB: ============= START OF LOAD BALANCING ============== 2725.72 LDB: Largest compute 5787 load 0.019516 is 16.2% of average load 0.120149 LDB: Average compute 0.001366 is 1.1% of average load 0.120149 LDB: TIME 2725.72 LOAD: AVG 0.120149 MAX 0.173294 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.996 MB LDB: TIME 2725.72 LOAD: AVG 0.120149 MAX 0.173294 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: TIME 2725.72 LOAD: AVG 0.120149 MAX 0.173294 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: ============== END OF LOAD BALANCING =============== 2725.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2725.73 PRESSURE: 1037000 -13.0247 -115.148 114.099 -115.148 -85.9535 -40.5828 114.099 -40.5811 -85.922 GPRESSURE: 1037000 8.58361 -169.877 121.028 -138.722 -47.1458 -26.0497 121.397 -74.7691 -41.2446 PRESSAVG: 1037000 8.27262 5.26182 26.8015 5.26183 13.8731 -4.52392 26.8015 -4.52389 -22.1127 GPRESSAVG: 1037000 8.208 4.8488 27.0765 5.5601 13.8199 -4.76136 26.5956 -4.51006 -22.1069 TIMING: 1037000 CPU: 2723.93, 0.00261733/step Wall: 2723.93, 0.00261733/step, 6.51643 hours remaining, 207.742188 MB of memory in use. ENERGY: 1037000 650.1961 1847.6280 1853.8868 106.5273 -212345.1372 17985.6177 0.0000 0.0000 34589.5614 -155311.7199 299.4445 -189901.2813 -155218.0305 300.1080 -61.6334 -26.6023 561859.3122 0.0110 -0.0263 PRESSURE: 1038000 7.47694 -68.7911 -46.326 -68.7904 36.3745 -30.2228 -46.3255 -30.2222 78.7548 GPRESSURE: 1038000 18.3342 -8.19615 -77.7986 -148.627 104.213 -49.4702 -83.452 60.0287 105.69 PRESSAVG: 1038000 17.1744 -14.0526 21.2454 -14.0526 4.60697 -3.19732 21.2454 -3.1973 -21.0962 GPRESSAVG: 1038000 17.0606 -13.9191 21.2649 -14.7065 4.80651 -2.70841 21.2779 -3.52389 -21.3454 TIMING: 1038000 CPU: 2726.53, 0.00259983/step Wall: 2726.53, 0.00259983/step, 6.47213 hours remaining, 207.945312 MB of memory in use. ENERGY: 1038000 630.9358 1928.4516 1857.7315 104.4643 -212948.9390 18233.7940 0.0000 0.0000 34810.5926 -155382.9692 301.3580 -190193.5618 -155280.7634 300.5033 40.8687 76.0791 563180.2473 0.2284 0.1739 PRESSURE: 1039000 -225.768 30.2416 -64.5788 30.2422 -213.188 -201.837 -64.5777 -201.839 -69.366 GPRESSURE: 1039000 -248.576 -76.5311 -77.0811 119.842 -137.817 -194.876 -32.529 -263.144 -19.3103 PRESSAVG: 1039000 -12.0208 -10.0058 4.68869 -10.0057 52.9619 -14.4784 4.68869 -14.4783 -28.1334 GPRESSAVG: 1039000 -11.8394 -10.0656 4.90634 -9.58551 52.7742 -14.7076 5.06796 -14.1297 -27.9441 TIMING: 1039000 CPU: 2729.12, 0.00259547/step Wall: 2729.12, 0.00259547/step, 6.46055 hours remaining, 207.945312 MB of memory in use. ENERGY: 1039000 640.0120 1889.2219 1860.4330 102.1116 -212397.3120 17753.8164 0.0000 0.0000 34344.4960 -155807.2210 297.3229 -190151.7171 -155709.6649 299.4479 -169.4404 -135.2344 563005.3915 4.2692 4.3302 PRESSURE: 1040000 -69.3323 18.0421 -0.154361 18.0417 -69.7656 77.7857 -0.153555 77.7852 -47.6216 GPRESSURE: 1040000 -7.00548 16.3819 -10.5675 67.3961 -101.347 172.673 76.5947 54.1392 16.8568 PRESSAVG: 1040000 -4.51649 10.8356 9.62349 10.8356 -26.8235 31.2456 9.62354 31.2456 34.3256 GPRESSAVG: 1040000 -4.28721 11.2827 9.37549 10.452 -26.9601 31.3709 9.42541 30.6081 34.1897 TIMING: 1040000 CPU: 2731.72, 0.00259436/step Wall: 2731.72, 0.00259436/step, 6.45706 hours remaining, 207.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040000 620.4127 1922.7296 1890.4051 111.4064 -213241.8812 18115.9774 0.0000 0.0000 34380.8930 -156200.0571 297.6380 -190580.9501 -156103.6514 298.3237 -62.2399 -30.4986 561560.8957 0.9952 0.9808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1040000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1040000 WRITING COORDINATES TO RESTART FILE AT STEP 1040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2735.88 LDB: ============== END OF LOAD BALANCING =============== 2735.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2735.88 LDB: ============= START OF LOAD BALANCING ============== 2736.14 LDB: Largest compute 5787 load 0.018879 is 15.7% of average load 0.120210 LDB: Average compute 0.001363 is 1.1% of average load 0.120210 LDB: TIME 2736.15 LOAD: AVG 0.12021 MAX 0.171504 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.543 MB LDB: TIME 2736.15 LOAD: AVG 0.12021 MAX 0.171504 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: TIME 2736.15 LOAD: AVG 0.12021 MAX 0.171504 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2736.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2736.15 PRESSURE: 1041000 -214.47 -38.3203 -104.845 -38.3207 -117.182 149.875 -104.846 149.875 -144.036 GPRESSURE: 1041000 -164.093 19.9301 -159.529 -61.9457 -59.1894 56.5275 -63.7333 186.192 -151.364 PRESSAVG: 1041000 0.91943 -10.4549 5.15087 -10.4549 25.2314 35.562 5.1509 35.562 0.634211 GPRESSAVG: 1041000 0.768979 -10.7473 4.75476 -10.0544 25.3258 35.2454 5.55122 36.2436 0.558973 TIMING: 1041000 CPU: 2734.36, 0.00264198/step Wall: 2734.36, 0.00264198/step, 6.57485 hours remaining, 208.328125 MB of memory in use. ENERGY: 1041000 673.1298 1850.5694 1865.3992 101.2300 -213045.3662 17919.9901 0.0000 0.0000 34553.3861 -156081.6615 299.1313 -190635.0476 -155983.7530 297.7374 -158.5629 -124.8823 562230.2817 8.9283 8.8846 PRESSURE: 1042000 3.0575 -12.1723 43.174 -12.1727 -173.36 57.0576 43.1742 57.0569 -16.4165 GPRESSURE: 1042000 3.27761 -17.2067 -20.0152 3.77297 -148.898 45.5481 92.5685 7.01478 51.1003 PRESSAVG: 1042000 -9.59893 -12.4854 -19.1046 -12.4854 40.7646 41.409 -19.1046 41.4089 -13.4144 GPRESSAVG: 1042000 -9.99025 -12.4058 -18.6789 -13.1084 41.006 41.5787 -19.3518 40.8836 -13.2279 TIMING: 1042000 CPU: 2736.96, 0.00260379/step Wall: 2736.96, 0.00260379/step, 6.47909 hours remaining, 208.328125 MB of memory in use. ENERGY: 1042000 648.6001 1915.4019 1871.2723 105.7785 -213513.9130 18338.4999 0.0000 0.0000 34691.8806 -155942.4798 300.3303 -190634.3604 -155848.9098 298.1591 -62.2395 -31.5067 562255.3453 5.9171 5.9293 PRESSURE: 1043000 71.9377 -98.0601 -13.2312 -98.061 135.51 -36.0851 -13.2308 -36.0857 -37.2839 GPRESSURE: 1043000 112.787 -62.3639 39.3465 -61.261 140.224 54.7679 0.476354 -49.5298 15.6808 PRESSAVG: 1043000 -15.6656 -5.32095 -22.8741 -5.32092 26.7925 21.5914 -22.8741 21.5913 -16.2643 GPRESSAVG: 1043000 -15.3699 -5.28362 -23.3075 -5.12072 26.9949 21.4883 -22.8026 21.6972 -16.5641 TIMING: 1043000 CPU: 2739.57, 0.00260352/step Wall: 2739.57, 0.00260352/step, 6.4777 hours remaining, 208.328125 MB of memory in use. ENERGY: 1043000 640.6134 1899.5681 1855.8471 98.5717 -212616.1920 18214.2927 0.0000 0.0000 34397.8986 -155509.4004 297.7853 -189907.2990 -155423.7314 299.3785 56.7213 89.5640 560681.1036 -1.7125 -1.6464 PRESSURE: 1044000 -19.3834 77.2655 96.012 77.2653 -205.057 -51.388 96.0109 -51.3869 -141.62 GPRESSURE: 1044000 7.80504 35.0934 52.2618 -2.476 -153.34 -30.0793 121.961 -149.542 -114.877 PRESSAVG: 1044000 -19.1453 -16.137 -12.0481 -16.1369 36.3283 -9.55945 -12.0482 -9.55943 -25.0658 GPRESSAVG: 1044000 -18.8895 -15.9742 -11.9584 -16.087 36.2533 -9.44654 -12.0292 -9.01942 -25.1606 TIMING: 1044000 CPU: 2742.17, 0.00260364/step Wall: 2742.17, 0.00260364/step, 6.47729 hours remaining, 208.328125 MB of memory in use. ENERGY: 1044000 635.2101 1925.7826 1841.6382 111.8701 -212480.5621 17887.4687 0.0000 0.0000 34478.6220 -155599.9703 298.4841 -190078.5923 -155512.9890 300.0141 -122.0201 -86.8041 562123.6811 -2.6276 -2.5989 LDB: ============= START OF LOAD BALANCING ============== 2746.32 LDB: ============== END OF LOAD BALANCING =============== 2746.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2746.32 LDB: ============= START OF LOAD BALANCING ============== 2746.58 LDB: Largest compute 5797 load 0.017066 is 14.2% of average load 0.120214 LDB: Average compute 0.001359 is 1.1% of average load 0.120214 LDB: TIME 2746.58 LOAD: AVG 0.120214 MAX 0.172185 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.641 MB LDB: TIME 2746.58 LOAD: AVG 0.120214 MAX 0.172185 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.641 MB LDB: TIME 2746.58 LOAD: AVG 0.120214 MAX 0.172185 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.641 MB LDB: ============== END OF LOAD BALANCING =============== 2746.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2746.59 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1045000 WRITING COORDINATES TO RESTART FILE AT STEP 1045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1045000 -54.2795 -176.205 -152.659 -176.208 -0.684287 55.849 -152.658 55.8488 -140.094 GPRESSURE: 1045000 -31.242 -179.95 -89.8513 -107.065 97.0444 15.6069 -61.7071 17.637 -160.086 PRESSAVG: 1045000 15.6091 -12.9058 12.3354 -12.9059 -18.3693 -18.5496 12.3354 -18.5495 -9.06063 GPRESSAVG: 1045000 15.3376 -13.2057 12.5464 -12.6912 -18.5097 -18.8449 12.2645 -18.8876 -8.94809 TIMING: 1045000 CPU: 2744.87, 0.002702/step Wall: 2744.87, 0.002702/step, 6.72123 hours remaining, 208.398438 MB of memory in use. ENERGY: 1045000 637.0260 1864.0473 1860.4606 104.4620 -212845.6311 18024.8920 0.0000 0.0000 34515.6527 -155839.0904 298.8047 -190354.7432 -155744.5901 299.1907 -65.0193 -31.4278 562315.9318 -3.9403 -4.0401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1045000 PRESSURE: 1046000 250.532 -52.9754 -146.693 -52.9753 -166.533 2.7494 -146.693 2.74975 -43.0693 GPRESSURE: 1046000 265.151 -36.6766 -17.2553 -57.1655 -134.977 58.1599 -242.203 -56.8383 1.27897 PRESSAVG: 1046000 24.0391 9.38255 -1.86566 9.38253 -48.0628 -19.37 -1.86567 -19.37 3.38698 GPRESSAVG: 1046000 23.8516 8.99709 -1.81767 9.75679 -47.9079 -19.0057 -2.0847 -19.5288 3.62915 TIMING: 1046000 CPU: 2747.48, 0.00260379/step Wall: 2747.48, 0.00260379/step, 6.47622 hours remaining, 208.398438 MB of memory in use. ENERGY: 1046000 645.3324 1821.8867 1871.6465 112.1569 -212619.8598 18112.9096 0.0000 0.0000 34468.3137 -155587.6140 298.3948 -190055.9278 -155490.1331 299.5797 13.6432 43.8178 562590.3359 -6.8789 -6.8090 PRESSURE: 1047000 -231.671 80.7976 46.4644 80.7968 70.4661 -77.4628 46.4648 -77.4611 -23.0384 GPRESSURE: 1047000 -162.67 99.6626 38.8504 72.2531 34.1171 14.6335 39.5937 -81.2993 52.7044 PRESSAVG: 1047000 7.67488 17.0214 26.3429 17.0214 -12.6111 25.4269 26.3429 25.4269 6.51814 GPRESSAVG: 1047000 8.125 17.6242 26.6405 16.9128 -12.5192 25.0546 26.291 25.5861 5.93657 TIMING: 1047000 CPU: 2750.08, 0.00260564/step Wall: 2750.08, 0.00260564/step, 6.48007 hours remaining, 208.398438 MB of memory in use. ENERGY: 1047000 666.1637 1845.5287 1873.4226 92.2145 -212909.9626 18136.8981 0.0000 0.0000 34522.6281 -155773.1069 298.8650 -190295.7350 -155687.1963 299.3819 -61.4145 -25.2828 562192.0201 0.5273 0.5141 PRESSURE: 1048000 -89.827 -29.8327 -60.5613 -29.8325 -90.5843 69.8724 -60.5611 69.8715 -9.30344 GPRESSURE: 1048000 -2.45865 -50.0689 31.3854 -16.3229 -85.1474 66.1856 -90.2856 -17.084 -13.8479 PRESSAVG: 1048000 22.9188 0.296385 28.3029 0.296341 -26.0126 12.7947 28.3029 12.7947 27.9176 GPRESSAVG: 1048000 22.809 0.363413 28.1837 0.407451 -26.1533 13.3878 28.3019 12.4022 28.1249 TIMING: 1048000 CPU: 2752.69, 0.0026057/step Wall: 2752.69, 0.0026057/step, 6.47952 hours remaining, 208.398438 MB of memory in use. ENERGY: 1048000 647.2235 1910.7472 1858.8582 115.8086 -212794.6677 18021.3372 0.0000 0.0000 34697.8165 -155542.8765 300.3817 -190240.6929 -155447.6594 299.8090 -63.2383 -33.8180 563267.7944 8.2746 8.2602 LDB: ============= START OF LOAD BALANCING ============== 2756.83 LDB: ============== END OF LOAD BALANCING =============== 2756.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2756.83 LDB: ============= START OF LOAD BALANCING ============== 2757.1 LDB: Largest compute 5798 load 0.018933 is 15.8% of average load 0.120167 LDB: Average compute 0.001368 is 1.1% of average load 0.120167 LDB: TIME 2757.1 LOAD: AVG 0.120167 MAX 0.171463 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.941 MB LDB: TIME 2757.1 LOAD: AVG 0.120167 MAX 0.171463 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.941 MB LDB: TIME 2757.1 LOAD: AVG 0.120167 MAX 0.171463 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2757.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2757.11 PRESSURE: 1049000 64.5494 119.492 39.7443 119.493 345.106 -120.381 39.7428 -120.381 -145.379 GPRESSURE: 1049000 132.379 104.394 94.5249 98.8107 364.89 -59.9632 40.037 -172.545 -131.204 PRESSAVG: 1049000 -2.1746 7.93641 36.2558 7.93642 -5.32697 11.2769 36.2558 11.2769 -9.64623 GPRESSAVG: 1049000 -2.54035 8.05915 35.9519 7.67877 -5.27197 10.7538 36.2597 11.7323 -9.38833 TIMING: 1049000 CPU: 2755.31, 0.00262107/step Wall: 2755.31, 0.00262107/step, 6.51701 hours remaining, 207.808594 MB of memory in use. ENERGY: 1049000 662.7815 1864.2956 1872.4615 96.0803 -212617.8061 18229.3829 0.0000 0.0000 34516.4332 -155376.3711 298.8114 -189892.8043 -155286.6905 300.0600 88.0924 122.0215 562720.6843 -5.7159 -5.7336 PRESSURE: 1050000 364.79 -153.828 -0.291882 -153.829 -42.8811 95.5974 -0.291693 95.5979 -124.289 GPRESSURE: 1050000 370.731 -150.406 75.8292 -67.8706 58.9286 60.4147 -154.838 86.6105 -121.214 PRESSAVG: 1050000 -4.41286 27.8253 8.76479 27.8253 11.8706 1.44123 8.7648 1.4412 0.461811 GPRESSAVG: 1050000 -4.58337 27.5646 8.74857 27.9648 12.0063 1.80037 8.69616 1.24808 0.334764 TIMING: 1050000 CPU: 2757.92, 0.00260776/step Wall: 2757.92, 0.00260776/step, 6.48319 hours remaining, 208.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050000 631.9554 1906.7292 1855.9769 104.8097 -212495.4907 17882.3584 0.0000 0.0000 34697.7284 -155415.9327 300.3809 -190113.6611 -155320.4840 300.4480 65.8732 102.8150 561632.9391 2.6398 2.5859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1050000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1050000 WRITING COORDINATES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1051000 -265.449 -70.9159 95.2273 -70.917 -4.08987 -51.236 95.2265 -51.2363 174.981 GPRESSURE: 1051000 -217.903 -69.2747 104.087 -52.7678 5.18894 -60.6903 78.8134 -71.1814 212.736 PRESSAVG: 1051000 -14.3323 33.8277 11.5229 33.8277 7.24752 -10.7911 11.5229 -10.791 21.9437 GPRESSAVG: 1051000 -14.2768 33.9116 11.799 33.3828 6.9398 -10.7886 11.5017 -10.8588 21.9937 TIMING: 1051000 CPU: 2760.57, 0.00265108/step Wall: 2760.57, 0.00265108/step, 6.59015 hours remaining, 208.132812 MB of memory in use. ENERGY: 1051000 651.5941 1863.8355 1860.7732 112.6939 -213225.0997 18388.5111 0.0000 0.0000 34579.1713 -155768.5205 299.3545 -190347.6919 -155680.2023 299.4450 -31.5194 0.0073 563153.2148 4.9530 4.8856 PRESSURE: 1052000 -123.882 93.4461 54.8488 93.4451 119.414 51.1043 54.8478 51.1047 -11.4096 GPRESSURE: 1052000 -63.6189 65.0957 -47.1199 20.9058 140.005 22.9411 67.0569 30.8097 -5.17384 PRESSAVG: 1052000 -10.1275 19.9269 9.78507 19.9269 -30.2947 -15.695 9.78506 -15.695 33.2862 GPRESSAVG: 1052000 -10.382 19.9007 9.40518 20.223 -30.1903 -15.5956 9.74802 -15.3444 33.1173 TIMING: 1052000 CPU: 2763.17, 0.00260666/step Wall: 2763.17, 0.00260666/step, 6.479 hours remaining, 208.132812 MB of memory in use. ENERGY: 1052000 655.3969 1882.5892 1862.6651 107.4089 -213323.2478 18221.5888 0.0000 0.0000 34453.4707 -156140.1283 298.2663 -190593.5990 -156048.8231 298.7887 -5.2926 23.7374 560634.0339 -2.3787 -2.4850 LDB: ============= START OF LOAD BALANCING ============== 2767.32 LDB: ============== END OF LOAD BALANCING =============== 2767.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2767.32 LDB: ============= START OF LOAD BALANCING ============== 2767.58 LDB: Largest compute 5798 load 0.020215 is 16.8% of average load 0.120138 LDB: Average compute 0.001364 is 1.1% of average load 0.120138 LDB: TIME 2767.59 LOAD: AVG 0.120138 MAX 0.17388 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208 MB LDB: TIME 2767.59 LOAD: AVG 0.120138 MAX 0.17388 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208 MB LDB: TIME 2767.59 LOAD: AVG 0.120138 MAX 0.17388 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208 MB LDB: ============== END OF LOAD BALANCING =============== 2767.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2767.59 PRESSURE: 1053000 -349.879 58.9237 -87.8049 58.9239 -15.0904 -30.6216 -87.804 -30.6215 -108.421 GPRESSURE: 1053000 -217.194 196.744 -62.5887 64.1679 -42.8213 -53.7303 -180.208 56.0473 -116.071 PRESSAVG: 1053000 -7.77443 -14.0596 -3.91532 -14.0596 12.9041 -23.9739 -3.91534 -23.9739 -6.16536 GPRESSAVG: 1053000 -7.26789 -14.0593 -4.11096 -14.0034 12.7303 -24.0168 -4.00906 -23.8198 -6.19927 TIMING: 1053000 CPU: 2765.79, 0.00262097/step Wall: 2765.79, 0.00262097/step, 6.51385 hours remaining, 208.515625 MB of memory in use. ENERGY: 1053000 649.4984 1908.9100 1848.4583 95.5425 -212861.1040 17952.6137 0.0000 0.0000 34339.5268 -156066.5542 297.2799 -190406.0810 -155969.5808 298.6153 -157.7970 -125.3621 561077.0365 -0.3452 -0.2456 PRESSURE: 1054000 -66.1827 158.425 -131.773 158.426 -249.841 164.893 -131.773 164.894 -162.806 GPRESSURE: 1054000 -50.4079 187.88 -98.6657 181.814 -203.94 189.119 -95.0342 95.4615 -118.704 PRESSAVG: 1054000 7.45555 13.5111 0.125699 13.5111 -1.65396 10.0235 0.125706 10.0235 -9.96943 GPRESSAVG: 1054000 7.26649 13.9068 0.237791 13.256 -1.85193 10.4274 -0.119984 9.75426 -9.63568 TIMING: 1054000 CPU: 2768.4, 0.00260829/step Wall: 2768.4, 0.00260829/step, 6.4816 hours remaining, 208.515625 MB of memory in use. ENERGY: 1054000 648.3207 1896.6990 1853.4930 101.9805 -212695.4673 17909.7079 0.0000 0.0000 34279.7859 -156005.4804 296.7627 -190285.2663 -155904.8848 298.1575 -159.6101 -124.3504 562367.1814 -1.3893 -1.4070 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1055000 WRITING COORDINATES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1055000 -43.849 42.3378 -16.6753 42.3377 -149.994 -155.812 -16.676 -155.812 -204.704 GPRESSURE: 1055000 8.52913 12.9909 8.43652 19.4207 -83.6296 -176.377 -7.71388 -60.0723 -210.709 PRESSAVG: 1055000 -2.09465 26.3779 -13.8243 26.3779 26.2309 53.7981 -13.8243 53.7981 -6.58407 GPRESSAVG: 1055000 -2.00102 25.777 -13.6385 26.3918 26.3829 53.3913 -13.5931 54.1114 -6.71018 TIMING: 1055000 CPU: 2771.03, 0.00262536/step Wall: 2771.03, 0.00262536/step, 6.5233 hours remaining, 208.515625 MB of memory in use. ENERGY: 1055000 590.8492 1921.6800 1867.7919 103.5788 -212860.7947 17867.2993 0.0000 0.0000 34606.7377 -155902.8578 299.5932 -190509.5955 -155808.0288 298.4225 -132.8487 -95.2697 561240.6434 5.8507 5.8906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1055000 PRESSURE: 1056000 120.344 103.197 -27.5679 103.198 262.624 83.7079 -27.5678 83.7068 28.9886 GPRESSURE: 1056000 146.496 140.977 -52.5643 163.026 340.344 122.473 -108.609 0.284673 23.1054 PRESSAVG: 1056000 25.5583 -7.21915 -31.4028 -7.21911 -13.8389 -2.05146 -31.4029 -2.05149 -16.4043 GPRESSAVG: 1056000 25.8139 -7.11548 -31.2872 -7.24403 -14.0547 -2.42287 -31.4771 -2.30247 -16.4855 TIMING: 1056000 CPU: 2773.64, 0.0026102/step Wall: 2773.64, 0.0026102/step, 6.4849 hours remaining, 208.515625 MB of memory in use. ENERGY: 1056000 672.4972 1889.2927 1859.9682 100.9241 -212954.5547 18296.2271 0.0000 0.0000 34437.2783 -155698.3670 298.1262 -190135.6453 -155610.3086 298.3917 137.3187 169.9818 559768.7374 -1.5616 -1.5754 LDB: ============= START OF LOAD BALANCING ============== 2777.78 LDB: ============== END OF LOAD BALANCING =============== 2777.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2777.79 LDB: ============= START OF LOAD BALANCING ============== 2778.05 LDB: Largest compute 5798 load 0.019087 is 15.9% of average load 0.120193 LDB: Average compute 0.001362 is 1.1% of average load 0.120193 LDB: TIME 2778.05 LOAD: AVG 0.120193 MAX 0.172088 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.742 MB LDB: TIME 2778.05 LOAD: AVG 0.120193 MAX 0.172088 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.742 MB LDB: TIME 2778.05 LOAD: AVG 0.120193 MAX 0.172088 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.742 MB LDB: ============== END OF LOAD BALANCING =============== 2778.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2778.06 PRESSURE: 1057000 -39.4644 -87.1916 143.674 -87.1908 38.3139 -63.3768 143.675 -63.3765 -166.966 GPRESSURE: 1057000 34.632 -125.343 140.764 -25.4409 32.9879 -102.591 174.2 -7.85008 -136.316 PRESSAVG: 1057000 -0.21488 9.14789 4.40169 9.14791 -12.7105 -74.1859 4.40169 -74.1859 26.8881 GPRESSAVG: 1057000 -0.40508 8.80311 4.48145 9.5257 -12.1758 -73.9245 4.82045 -74.2693 26.7315 TIMING: 1057000 CPU: 2776.26, 0.00262292/step Wall: 2776.26, 0.00262292/step, 6.51577 hours remaining, 206.972656 MB of memory in use. ENERGY: 1057000 634.8166 1842.1349 1837.1988 91.5179 -213110.7146 18189.5114 0.0000 0.0000 34545.5104 -155970.0246 299.0631 -190515.5350 -155870.7717 299.1752 -56.0389 -22.8987 562136.4679 4.6542 4.7169 PRESSURE: 1058000 288.314 -79.8888 -91.4036 -79.8889 39.5066 -60.8101 -91.4038 -60.8111 -75.5512 GPRESSURE: 1058000 332.004 -171.858 -59.4752 -78.6436 90.2902 -76.7901 -61.7057 70.777 -73.1886 PRESSAVG: 1058000 36.4761 5.43379 33.6934 5.43382 -23.4627 -2.54974 33.6934 -2.54975 2.85881 GPRESSAVG: 1058000 36.0729 6.25597 33.8135 4.99747 -23.0195 -2.26658 33.3448 -2.72066 2.6945 TIMING: 1058000 CPU: 2778.86, 0.00260276/step Wall: 2778.86, 0.00260276/step, 6.46497 hours remaining, 207.171875 MB of memory in use. ENERGY: 1058000 674.5499 1868.0624 1881.5434 97.6462 -213399.3587 18424.2551 0.0000 0.0000 34335.1500 -156118.1517 297.2420 -190453.3018 -156027.6815 298.1028 84.0898 116.3684 561300.6931 5.2907 5.2493 PRESSURE: 1059000 -75.2368 -108.19 126.738 -108.19 -46.3829 29.4051 126.739 29.4054 -331.111 GPRESSURE: 1059000 -35.6535 -133.774 67.0051 -100.986 -20.9673 50.4795 109.185 -9.76109 -299.14 PRESSAVG: 1059000 41.391 -28.1393 29.9147 -28.1393 10.2688 6.92524 29.9147 6.92523 -21.1122 GPRESSAVG: 1059000 41.2586 -28.3306 29.7919 -27.8683 9.97676 6.96442 29.9738 7.20129 -20.592 TIMING: 1059000 CPU: 2781.47, 0.00260323/step Wall: 2781.47, 0.00260323/step, 6.46542 hours remaining, 207.171875 MB of memory in use. ENERGY: 1059000 671.9487 1838.0332 1851.1255 106.0678 -212809.6689 18191.0231 0.0000 0.0000 34392.1199 -155759.3506 297.7352 -190151.4705 -155667.1743 298.2795 -150.9102 -118.5870 563629.4722 10.1825 10.2145 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1060000 WRITING COORDINATES TO RESTART FILE AT STEP 1060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1060000 -15.5505 53.4363 -12.8689 53.4364 87.4756 -125.332 -12.8676 -125.335 29.5981 GPRESSURE: 1060000 29.9373 50.587 -80.6064 72.6664 128.246 -92.3189 -44.9932 -151.881 40.3063 PRESSAVG: 1060000 -27.5199 -11.8183 1.40254 -11.8183 55.9578 -6.00779 1.40253 -6.00778 -26.261 GPRESSAVG: 1060000 -27.5997 -11.6585 0.983931 -12.2997 56.1152 -6.15044 1.52108 -5.93841 -26.2489 TIMING: 1060000 CPU: 2784.13, 0.0026618/step Wall: 2784.13, 0.0026618/step, 6.61013 hours remaining, 207.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060000 622.7907 1862.5645 1875.5771 106.7072 -212855.4517 18185.3266 0.0000 0.0000 34622.8181 -155579.6675 299.7324 -190202.4856 -155486.3484 299.2608 33.8411 66.1633 562944.9870 0.7256 0.7555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1060000 LDB: ============= START OF LOAD BALANCING ============== 2788.28 LDB: ============== END OF LOAD BALANCING =============== 2788.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2788.28 LDB: ============= START OF LOAD BALANCING ============== 2788.54 LDB: Largest compute 5798 load 0.019165 is 15.9% of average load 0.120172 LDB: Average compute 0.001362 is 1.1% of average load 0.120172 LDB: TIME 2788.54 LOAD: AVG 0.120172 MAX 0.170316 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.516 MB LDB: TIME 2788.54 LOAD: AVG 0.120172 MAX 0.170316 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: TIME 2788.54 LOAD: AVG 0.120172 MAX 0.170316 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2788.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2788.55 PRESSURE: 1061000 313.151 49.3705 -122.483 49.3701 322.697 214.892 -122.482 214.891 -93.6395 GPRESSURE: 1061000 366.181 52.7665 -155.721 62.8896 350.666 186.937 -89.3447 256.721 -71.3852 PRESSAVG: 1061000 40.7621 9.61436 6.11866 9.61437 40.6774 -3.11602 6.11872 -3.11602 -61.9951 GPRESSAVG: 1061000 41.4536 9.68254 6.16686 10.0824 40.4407 -2.99114 6.27446 -2.73156 -61.9759 TIMING: 1061000 CPU: 2786.74, 0.00261518/step Wall: 2786.74, 0.00261518/step, 6.49364 hours remaining, 207.746094 MB of memory in use. ENERGY: 1061000 678.1610 1872.3475 1907.4070 114.3010 -213290.3120 18397.0882 0.0000 0.0000 34517.0789 -155803.9285 298.8170 -190321.0073 -155713.3554 299.4673 180.7361 215.1538 560737.9843 6.4815 6.6395 PRESSURE: 1062000 -33.309 -45.9444 -57.4974 -45.9458 -174.498 -136.778 -57.4971 -136.777 -102.666 GPRESSURE: 1062000 -11.2558 -73.6817 30.6874 40.1266 -118.7 -113.439 -80.4643 -86.9158 -76.406 PRESSAVG: 1062000 -7.79646 0.499226 -0.0748916 0.499222 8.52306 -15.3608 -0.0748653 -15.3608 11.2775 GPRESSAVG: 1062000 -7.75614 0.600271 0.229309 0.302716 8.67323 -15.0587 -0.221348 -15.7003 11.37 TIMING: 1062000 CPU: 2789.34, 0.00260009/step Wall: 2789.34, 0.00260009/step, 6.45545 hours remaining, 207.886719 MB of memory in use. ENERGY: 1062000 603.0462 1859.7179 1871.0362 115.6481 -213199.6928 18155.5869 0.0000 0.0000 34654.7901 -155939.8675 300.0092 -190594.6575 -155836.0788 299.0410 -103.4913 -68.7874 563345.7237 4.0014 4.0957 PRESSURE: 1063000 -45.1547 77.023 -125.161 77.0227 59.8398 46.3252 -125.161 46.3263 -80.0271 GPRESSURE: 1063000 53.193 121.338 -91.657 35.1541 60.9716 88.6236 -143.107 -1.49843 -73.1985 PRESSAVG: 1063000 -17.3054 13.4099 26.4491 13.4099 23.0185 15.9017 26.4491 15.9017 14.2313 GPRESSAVG: 1063000 -17.3586 13.2942 26.3952 13.9237 23.0595 15.264 26.4592 15.9715 14.2824 TIMING: 1063000 CPU: 2791.95, 0.002603/step Wall: 2791.95, 0.002603/step, 6.46194 hours remaining, 207.886719 MB of memory in use. ENERGY: 1063000 637.9512 1955.9984 1845.7174 118.7049 -213508.9685 18372.6991 0.0000 0.0000 34505.7113 -156072.1863 298.7186 -190577.8975 -155987.2197 298.0383 -21.7807 13.6554 562806.1490 6.6481 6.6611 PRESSURE: 1064000 12.2804 29.0587 57.481 29.0593 -129.583 39.1151 57.4802 39.1156 28.1012 GPRESSURE: 1064000 18.0108 49.5268 89.7003 76.7881 -106.119 26.1162 86.7154 -47.2813 103.379 PRESSAVG: 1064000 14.3742 19.6586 20.751 19.6586 -12.2868 2.96471 20.7511 2.96471 4.24352 GPRESSAVG: 1064000 14.4753 19.2944 20.8158 19.6909 -12.1692 3.35827 20.7627 2.61355 4.16922 TIMING: 1064000 CPU: 2794.56, 0.00261133/step Wall: 2794.56, 0.00261133/step, 6.48189 hours remaining, 207.886719 MB of memory in use. ENERGY: 1064000 608.3011 1893.8576 1835.1998 114.2760 -213185.5484 18291.4685 0.0000 0.0000 34457.9596 -155984.4857 298.3052 -190442.4453 -155889.1976 298.6747 -29.7338 5.0902 563197.7579 2.1103 2.1585 LDB: ============= START OF LOAD BALANCING ============== 2798.7 LDB: ============== END OF LOAD BALANCING =============== 2798.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2798.7 LDB: ============= START OF LOAD BALANCING ============== 2798.96 LDB: Largest compute 5798 load 0.019379 is 16.1% of average load 0.120133 LDB: Average compute 0.001369 is 1.1% of average load 0.120133 LDB: TIME 2798.97 LOAD: AVG 0.120133 MAX 0.170034 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.711 MB LDB: TIME 2798.97 LOAD: AVG 0.120133 MAX 0.170034 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: TIME 2798.97 LOAD: AVG 0.120133 MAX 0.170034 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: ============== END OF LOAD BALANCING =============== 2798.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2798.97 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1065000 WRITING COORDINATES TO RESTART FILE AT STEP 1065000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1065000 -78.8012 12.6916 19.1721 12.6924 -146.91 26.589 19.1714 26.588 -151.194 GPRESSURE: 1065000 -44 56.9993 84.0785 65.2763 -130.261 17.8298 -113.364 49.523 -120.338 PRESSAVG: 1065000 29.4468 -22.7693 -19.6121 -22.7693 2.32435 -37.5715 -19.6121 -37.5715 -24.2499 GPRESSAVG: 1065000 29.4075 -22.7315 -19.5724 -23.0194 2.41938 -38.0348 -19.7744 -36.8977 -24.0586 TIMING: 1065000 CPU: 2797.2, 0.00263818/step Wall: 2797.2, 0.00263818/step, 6.54783 hours remaining, 207.808594 MB of memory in use. ENERGY: 1065000 624.5345 1837.0730 1882.8629 108.6792 -212637.6443 17916.8253 0.0000 0.0000 34451.8303 -155815.8391 298.2521 -190267.6694 -155723.2472 299.6340 -125.6349 -98.1997 561370.9468 2.5071 2.5895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1065000 WRITING VELOCITIES TO RESTART FILE AT STEP 1065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1066000 -172.288 159.042 -113.391 159.042 2.72445 -108.744 -113.392 -108.744 -8.85715 GPRESSURE: 1066000 -108.435 111.811 -126.511 207.707 22.603 -18.9967 -63.1005 -114.384 7.41097 PRESSAVG: 1066000 15.6272 2.77395 -10.3419 2.77393 -0.636031 -18.2997 -10.3419 -18.2997 -19.8155 GPRESSAVG: 1066000 15.687 2.99611 -10.6878 2.15329 -0.624826 -17.8318 -10.0624 -18.5267 -19.7742 TIMING: 1066000 CPU: 2799.8, 0.00260289/step Wall: 2799.8, 0.00260289/step, 6.45951 hours remaining, 207.808594 MB of memory in use. ENERGY: 1066000 610.9350 1852.2407 1829.5434 104.4483 -212664.8014 18011.6770 0.0000 0.0000 34537.1853 -155718.7717 298.9911 -190255.9570 -155628.2166 298.6712 -59.4735 -26.1405 562274.1185 -1.6081 -1.5707 PRESSURE: 1067000 126.261 -107.573 -159.463 -107.572 -194.027 149.296 -159.464 149.295 -102.384 GPRESSURE: 1067000 163.85 -79.3971 -107.508 -130.334 -174.464 131.788 -196.016 127.104 -55.9157 PRESSAVG: 1067000 26.8058 -16.2512 -14.0683 -16.2512 -51.8843 -5.97323 -14.0683 -5.97326 39.232 GPRESSAVG: 1067000 26.7631 -16.4325 -13.8058 -15.8503 -51.7382 -6.10842 -14.2881 -6.10075 39.1881 TIMING: 1067000 CPU: 2802.4, 0.00260421/step Wall: 2802.4, 0.00260421/step, 6.46206 hours remaining, 207.808594 MB of memory in use. ENERGY: 1067000 626.5900 1912.0180 1845.1215 97.7310 -212589.3501 18064.1032 0.0000 0.0000 34553.5089 -155490.2777 299.1324 -190043.7865 -155388.7015 299.7880 -56.7164 -22.1766 562593.6276 4.7179 4.7377 PRESSURE: 1068000 60.0089 -44.9701 123.543 -44.9686 -135.593 65.4485 123.542 65.4473 0.750838 GPRESSURE: 1068000 141.504 -65.7427 94.1515 28.0468 -156.503 80.0561 68.5204 87.6884 46.4404 PRESSAVG: 1068000 16.4147 5.25851 17.7626 5.2585 -4.71129 19.3672 17.7626 19.3672 -4.95943 GPRESSAVG: 1068000 16.4673 5.19161 17.8233 5.47555 -4.95725 19.2612 17.3545 19.9337 -5.01319 TIMING: 1068000 CPU: 2805.01, 0.00260587/step Wall: 2805.01, 0.00260587/step, 6.46544 hours remaining, 207.808594 MB of memory in use. ENERGY: 1068000 605.1309 1895.0659 1810.1214 93.1812 -212426.9749 17830.6706 0.0000 0.0000 34705.4860 -155487.3189 300.4481 -190192.8048 -155389.7629 300.3495 -24.9445 10.4806 560629.7995 2.2480 2.1656 LDB: ============= START OF LOAD BALANCING ============== 2809.15 LDB: ============== END OF LOAD BALANCING =============== 2809.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2809.16 LDB: ============= START OF LOAD BALANCING ============== 2809.42 LDB: Largest compute 5797 load 0.018764 is 15.6% of average load 0.120159 LDB: Average compute 0.001368 is 1.1% of average load 0.120159 LDB: TIME 2809.42 LOAD: AVG 0.120159 MAX 0.170294 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.254 MB LDB: TIME 2809.42 LOAD: AVG 0.120159 MAX 0.170294 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 2809.42 LOAD: AVG 0.120159 MAX 0.170294 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: ============== END OF LOAD BALANCING =============== 2809.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2809.43 PRESSURE: 1069000 9.93424 -33.2344 31.2673 -33.2346 -188.569 91.3031 31.2683 91.3035 -91.6367 GPRESSURE: 1069000 10.5577 -10.8691 52.7641 -24.1986 -158.382 133.532 -50.4483 52.6258 -20.9263 PRESSAVG: 1069000 -1.5313 18.8724 43.0834 18.8724 -6.25188 -6.37892 43.0834 -6.37891 29.5286 GPRESSAVG: 1069000 -1.65671 18.5308 42.9497 19.3135 -6.23761 -6.33045 43.5202 -6.33628 29.4688 TIMING: 1069000 CPU: 2807.62, 0.00261202/step Wall: 2807.62, 0.00261202/step, 6.47998 hours remaining, 208.253906 MB of memory in use. ENERGY: 1069000 667.0059 1880.4147 1826.9789 100.5749 -213053.4211 18120.5896 0.0000 0.0000 34788.2690 -155669.5879 301.1647 -190457.8570 -155572.8096 299.6047 -90.0905 -56.2504 560854.1357 7.2485 7.1915 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1070000 WRITING COORDINATES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1070000 118.563 -68.8762 68.7777 -68.8757 -248.916 -20.9215 68.7774 -20.9216 -311.421 GPRESSURE: 1070000 136.635 -56.2028 62.7569 -27.1536 -191.386 2.70184 37.1054 19.3588 -289.885 PRESSAVG: 1070000 -0.600619 29.2419 1.8208 29.2418 -7.1962 -1.10753 1.82081 -1.10754 3.15239 GPRESSAVG: 1070000 -0.557498 29.5837 1.44341 28.602 -7.28885 -1.52354 1.50296 -1.27219 3.26597 TIMING: 1070000 CPU: 2810.4, 0.00277552/step Wall: 2810.4, 0.00277552/step, 6.88484 hours remaining, 208.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070000 624.1753 1852.2993 1841.3116 107.7944 -212857.1989 17935.3476 0.0000 0.0000 34606.1415 -155890.1292 299.5880 -190496.2707 -155789.7458 299.0977 -147.2582 -114.8786 561601.6396 -1.5481 -1.5268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1070000 PRESSURE: 1071000 23.7634 24.1732 85.9982 24.1746 -173.758 152.767 85.9991 152.766 -1.17548 GPRESSURE: 1071000 74.5513 97.401 29.1389 3.95023 -136.88 129.22 70.8752 167.351 7.41394 PRESSAVG: 1071000 5.33817 -18.1635 -11.0092 -18.1636 5.69982 6.73365 -11.0092 6.73362 -3.87473 GPRESSAVG: 1071000 5.35883 -18.2022 -10.9578 -18.0328 5.4957 6.76874 -10.4301 6.71608 -3.762 TIMING: 1071000 CPU: 2813, 0.00260744/step Wall: 2813, 0.00260744/step, 6.46718 hours remaining, 208.324219 MB of memory in use. ENERGY: 1071000 675.1195 1897.9147 1844.5918 108.5873 -212522.4963 17973.4335 0.0000 0.0000 34369.7485 -155653.1011 297.5416 -190022.8496 -155561.2930 298.2868 -50.3901 -18.3049 561420.9530 2.3878 2.3642 PRESSURE: 1072000 -18.2089 -98.76 72.5 -98.7593 133.346 80.1124 72.5 80.1127 -113.454 GPRESSURE: 1072000 49.8273 -168.621 194.531 -115.642 197.043 -10.6007 -3.17748 78.9197 -142.936 PRESSAVG: 1072000 -7.55566 12.1718 11.2206 12.1718 17.5801 4.3279 11.2206 4.3279 10.0088 GPRESSAVG: 1072000 -7.39062 12.4229 11.8291 12.4974 17.3219 4.94987 10.7163 4.05984 10.0501 TIMING: 1072000 CPU: 2815.61, 0.00260545/step Wall: 2815.61, 0.00260545/step, 6.46152 hours remaining, 208.324219 MB of memory in use. ENERGY: 1072000 672.8470 1884.2125 1845.7016 98.1465 -212948.2621 18207.5003 0.0000 0.0000 34552.3443 -155687.5100 299.1223 -190239.8544 -155583.0920 299.1577 0.5607 34.6448 561755.2669 6.6777 6.6604 LDB: ============= START OF LOAD BALANCING ============== 2819.76 LDB: ============== END OF LOAD BALANCING =============== 2819.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2819.76 LDB: ============= START OF LOAD BALANCING ============== 2820.02 LDB: Largest compute 5797 load 0.020086 is 16.7% of average load 0.120061 LDB: Average compute 0.001371 is 1.1% of average load 0.120061 LDB: TIME 2820.02 LOAD: AVG 0.120061 MAX 0.170087 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.773 MB LDB: TIME 2820.03 LOAD: AVG 0.120061 MAX 0.170087 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: TIME 2820.03 LOAD: AVG 0.120061 MAX 0.170087 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: ============== END OF LOAD BALANCING =============== 2820.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2820.03 PRESSURE: 1073000 -166.79 -30.1172 67.2515 -30.119 -125.341 62.053 67.252 62.0537 -62.4454 GPRESSURE: 1073000 -81.0513 -37.9155 46.957 -66.1382 -153.793 64.0693 19.1119 56.8042 -19.0035 PRESSAVG: 1073000 0.0376612 18.2878 44.4479 18.2878 9.67094 8.6468 44.4479 8.64683 -10.5561 GPRESSAVG: 1073000 -0.0102966 17.8013 44.0897 18.082 9.89368 8.23841 44.6688 8.5143 -10.611 TIMING: 1073000 CPU: 2818.23, 0.0026231/step Wall: 2818.23, 0.0026231/step, 6.50456 hours remaining, 207.230469 MB of memory in use. ENERGY: 1073000 633.6975 1852.6972 1846.5946 91.7679 -212376.4525 17774.1302 0.0000 0.0000 34389.4269 -155788.1381 297.7119 -190177.5651 -155693.9554 299.2983 -118.1922 -84.6159 562653.1000 -0.2825 -0.2425 PRESSURE: 1074000 86.7482 57.6423 130.421 57.641 -122.155 -70.6071 130.42 -70.6064 90.5545 GPRESSURE: 1074000 148.791 7.82224 152.71 44.1434 -153.464 -25.8001 142.79 -160.526 160.293 PRESSAVG: 1074000 -8.06148 10.4689 1.04558 10.4688 -12.0742 -48.2609 1.04561 -48.2609 45.2971 GPRESSAVG: 1074000 -8.14771 10.9533 1.09046 10.0018 -12.0717 -48.0926 0.910956 -48.6122 45.1521 TIMING: 1074000 CPU: 2820.83, 0.00260039/step Wall: 2820.83, 0.00260039/step, 6.44752 hours remaining, 207.230469 MB of memory in use. ENERGY: 1074000 628.8449 1906.2540 1841.4793 102.2590 -213148.1186 18321.1833 0.0000 0.0000 34440.2088 -155907.8894 298.1515 -190348.0983 -155810.0107 299.0423 18.3826 51.8736 561336.7926 8.3871 8.3109 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1075000 WRITING COORDINATES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1075000 -204.633 -26.3106 -40.3899 -26.3101 184.018 -122.08 -40.3906 -122.081 -252.811 GPRESSURE: 1075000 -160.552 -13.8103 10.6557 -78.6923 213.467 -104.716 -54.843 -91.9719 -216.099 PRESSAVG: 1075000 -9.74248 25.6937 5.76321 25.6938 14.001 -13.4556 5.76325 -13.4556 24.7985 GPRESSAVG: 1075000 -9.92083 25.7221 5.95128 25.5876 13.9105 -13.2807 5.82811 -13.464 24.7453 TIMING: 1075000 CPU: 2823.53, 0.00270033/step Wall: 2823.53, 0.00270033/step, 6.69456 hours remaining, 207.230469 MB of memory in use. ENERGY: 1075000 627.8179 1927.2299 1869.6613 106.2787 -212977.8478 18050.4447 0.0000 0.0000 34517.7898 -155878.6254 298.8232 -190396.4152 -155786.4104 298.7495 -91.1421 -54.3947 562040.6484 9.6857 9.5783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1075000 WRITING VELOCITIES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1076000 37.416 3.01446 -133.716 3.01408 -34.841 -63.0604 -133.715 -63.0591 70.3395 GPRESSURE: 1076000 79.2283 11.5075 -83.7085 -23.3349 -10.7094 2.45562 -217.867 -82.0179 101.005 PRESSAVG: 1076000 -3.44929 -30.7693 19.4126 -30.7693 19.8653 0.808527 19.4126 0.808523 -9.87726 GPRESSAVG: 1076000 -3.50133 -31.512 19.2299 -30.2021 19.7196 0.745865 19.5738 1.48077 -9.87596 TIMING: 1076000 CPU: 2826.14, 0.00260959/step Wall: 2826.14, 0.00260959/step, 6.46889 hours remaining, 207.230469 MB of memory in use. ENERGY: 1076000 652.5978 1882.7416 1850.0852 112.7241 -213289.0134 18422.8321 0.0000 0.0000 34513.9905 -155854.0422 298.7903 -190368.0327 -155758.2457 299.2414 24.3048 56.5078 562557.5407 2.1796 2.1141 LDB: ============= START OF LOAD BALANCING ============== 2830.29 LDB: ============== END OF LOAD BALANCING =============== 2830.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2830.29 LDB: ============= START OF LOAD BALANCING ============== 2830.55 LDB: Largest compute 5797 load 0.019762 is 16.4% of average load 0.120183 LDB: Average compute 0.001372 is 1.1% of average load 0.120183 LDB: TIME 2830.55 LOAD: AVG 0.120183 MAX 0.17068 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.664 MB LDB: TIME 2830.55 LOAD: AVG 0.120183 MAX 0.17068 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: TIME 2830.55 LOAD: AVG 0.120183 MAX 0.17068 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2830.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2830.56 PRESSURE: 1077000 98.2059 203.121 -64.0557 203.12 -196.364 123.571 -64.0555 123.571 -15.5052 GPRESSURE: 1077000 139.929 150.869 -151.141 192.934 -126.663 185.386 -79.4727 92.577 -19.4525 PRESSAVG: 1077000 34.7272 -8.84851 0.173465 -8.8485 -21.9964 4.88944 0.173436 4.88944 -9.7579 GPRESSAVG: 1077000 34.788 -8.45257 0.255194 -8.77345 -21.8524 4.62864 -0.0948762 4.91496 -9.98975 TIMING: 1077000 CPU: 2828.76, 0.00261706/step Wall: 2828.76, 0.00261706/step, 6.48666 hours remaining, 208.316406 MB of memory in use. ENERGY: 1077000 632.9782 1850.4009 1860.0436 116.1202 -212990.7437 18206.8766 0.0000 0.0000 34530.3202 -155794.0038 298.9316 -190324.3241 -155690.3003 298.0293 -37.8877 -2.0621 562539.6179 0.9910 0.9819 PRESSURE: 1078000 -106.717 -86.0361 127.846 -86.0355 -28.1631 152.919 127.846 152.92 -134.978 GPRESSURE: 1078000 -38.8825 -30.3397 211.398 -45.6775 -21.7365 77.6771 101.086 198.536 -102.333 PRESSAVG: 1078000 -1.99141 2.96014 0.892389 2.96015 2.93723 7.26165 0.892385 7.26162 -6.80367 GPRESSAVG: 1078000 -1.96527 3.1644 0.718501 2.78627 2.99803 7.43569 0.838724 6.52635 -6.84592 TIMING: 1078000 CPU: 2831.36, 0.00260222/step Wall: 2831.36, 0.00260222/step, 6.44916 hours remaining, 208.519531 MB of memory in use. ENERGY: 1078000 606.0352 1860.1465 1863.9294 112.4076 -212989.5787 18058.0854 0.0000 0.0000 34780.3037 -155708.6709 301.0958 -190488.9746 -155615.1584 299.2565 -89.9527 -54.3174 561528.8464 -1.9526 -1.9377 PRESSURE: 1079000 -340.659 13.0487 -56.1243 13.0492 36.4038 27.7372 -56.1242 27.7377 258.662 GPRESSURE: 1079000 -310.112 74.0916 -50.6104 29.8631 111.11 -15.8208 -50.0763 40.4514 264.527 PRESSAVG: 1079000 -2.36188 -40.0252 -4.0659 -40.0252 5.64847 -10.0664 -4.06589 -10.0664 3.16502 GPRESSAVG: 1079000 -2.48062 -40.0967 -3.90134 -40.2247 5.80028 -10.0301 -3.78032 -10.0259 3.02199 TIMING: 1079000 CPU: 2833.97, 0.00260428/step Wall: 2833.97, 0.00260428/step, 6.45354 hours remaining, 208.519531 MB of memory in use. ENERGY: 1079000 629.7861 1905.8043 1903.2253 111.2061 -213156.4096 18173.2852 0.0000 0.0000 34773.9015 -155659.2010 301.0403 -190433.1026 -155568.1312 299.5644 -15.1978 21.8417 561831.7077 2.1505 2.1139 PRESSURE: 1080000 -218.099 85.3584 62.2179 85.3584 -23.448 134.058 62.2192 134.059 -130.766 GPRESSURE: 1080000 -139.5 -15.3433 101.752 124.945 -2.84913 112.666 139.344 198.957 -151.413 PRESSAVG: 1080000 7.55775 -1.41838 19.8829 -1.41838 -19.5109 20.8693 19.8829 20.8693 6.0917 GPRESSAVG: 1080000 7.75722 -1.89414 19.7171 -0.934689 -19.5489 20.6696 20.2984 21.0646 5.93818 TIMING: 1080000 CPU: 2836.57, 0.00260235/step Wall: 2836.57, 0.00260235/step, 6.44805 hours remaining, 208.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080000 651.3252 1851.1820 1878.7039 101.8913 -213053.5539 18118.6188 0.0000 0.0000 34797.9509 -155653.8818 301.2485 -190451.8327 -155547.4566 299.5787 -124.1043 -97.9207 563683.2302 -1.9538 -1.9512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1080000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1080000 WRITING COORDINATES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2841.27 LDB: ============== END OF LOAD BALANCING =============== 2841.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2841.27 LDB: ============= START OF LOAD BALANCING ============== 2841.54 LDB: Largest compute 5798 load 0.019722 is 16.4% of average load 0.120163 LDB: Average compute 0.001369 is 1.1% of average load 0.120163 LDB: TIME 2841.54 LOAD: AVG 0.120163 MAX 0.17251 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.801 MB LDB: TIME 2841.54 LOAD: AVG 0.120163 MAX 0.17251 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: TIME 2841.54 LOAD: AVG 0.120163 MAX 0.17251 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2841.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2841.55 PRESSURE: 1081000 -117.75 181.071 -71.8443 181.072 -138.006 -57.8855 -71.8451 -57.8866 -168.804 GPRESSURE: 1081000 -105.065 239.501 -82.9882 169.888 -64.7106 1.74404 -17.5374 -82.0813 -172.721 PRESSAVG: 1081000 -15.2877 -2.40313 27.2709 -2.40308 20.1194 21.6955 27.2709 21.6954 3.29888 GPRESSAVG: 1081000 -15.8194 -2.39494 27.3163 -2.79093 20.3855 21.6049 26.9607 21.5683 3.48939 TIMING: 1081000 CPU: 2839.75, 0.00318122/step Wall: 2839.75, 0.00318122/step, 7.88148 hours remaining, 207.941406 MB of memory in use. ENERGY: 1081000 640.3889 1901.4336 1858.3389 97.1752 -212634.7532 17887.7359 0.0000 0.0000 34259.7526 -155989.9281 296.5893 -190249.6807 -155891.6261 299.1154 -141.5196 -114.1656 561011.9927 2.7102 2.6852 PRESSURE: 1082000 198.53 124.287 14.6396 124.287 276.189 144.006 14.6399 144.006 -108.978 GPRESSURE: 1082000 229.612 72.6025 52.0997 179.083 263.446 172.637 -96.4272 126.945 -27.2292 PRESSAVG: 1082000 -24.6085 16.7974 13.7545 16.7974 -8.475 21.6685 13.7545 21.6685 15.4284 GPRESSAVG: 1082000 -24.4091 17.0019 14.0154 17.027 -8.37972 21.7616 14.0707 21.8358 15.1638 TIMING: 1082000 CPU: 2842.35, 0.00259724/step Wall: 2842.35, 0.00259724/step, 6.43394 hours remaining, 207.941406 MB of memory in use. ENERGY: 1082000 646.4451 1872.1058 1883.4025 117.4210 -213107.3345 18290.1626 0.0000 0.0000 34638.1517 -155659.6458 299.8651 -190297.7975 -155560.0546 299.0759 121.9139 155.2762 562040.1437 -5.8850 -5.8750 PRESSURE: 1083000 -137.567 -48.4081 55.1693 -48.4085 -108.518 -33.0383 55.1684 -33.0375 22.0103 GPRESSURE: 1083000 -93.3934 -45.3743 -12.7731 -46.2002 -94.0925 -44.5931 52.4226 -8.46558 59.9731 PRESSAVG: 1083000 -24.9247 5.09854 -19.7486 5.09854 -2.88414 21.5229 -19.7486 21.523 9.27518 GPRESSAVG: 1083000 -25.029 5.67297 -20.2574 4.87648 -3.22947 21.9228 -19.6717 21.4186 9.55634 TIMING: 1083000 CPU: 2844.95, 0.00260406/step Wall: 2844.95, 0.00260406/step, 6.45011 hours remaining, 207.941406 MB of memory in use. ENERGY: 1083000 647.6658 1906.9669 1868.0378 101.8306 -213203.5387 18222.7199 0.0000 0.0000 34458.7968 -155997.5209 298.3125 -190456.3177 -155903.8623 298.9824 -74.6913 -42.5043 562787.3315 -6.1779 -6.2340 PRESSURE: 1084000 -81.027 47.9097 48.0204 47.9113 -134.13 91.5963 48.0205 91.596 -432.894 GPRESSURE: 1084000 -31.7801 25.4143 -81.2274 92.0364 -99.336 18.7478 152.421 82.9214 -410.008 PRESSAVG: 1084000 -17.7425 1.73964 -1.75597 1.73964 35.6261 16.6728 -1.75596 16.6728 -25.2355 GPRESSAVG: 1084000 -17.5232 1.2244 -1.30368 1.64438 35.6045 16.164 -2.18275 16.6387 -25.6212 TIMING: 1084000 CPU: 2847.56, 0.00260454/step Wall: 2847.56, 0.00260454/step, 6.45057 hours remaining, 207.941406 MB of memory in use. ENERGY: 1084000 637.7775 1899.5513 1846.6910 101.3096 -212551.4260 17799.9991 0.0000 0.0000 34269.3607 -155996.7367 296.6725 -190266.0974 -155899.7695 298.2507 -216.0171 -180.3746 562052.4625 -2.4506 -2.5133 LDB: ============= START OF LOAD BALANCING ============== 2851.7 LDB: ============== END OF LOAD BALANCING =============== 2851.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2851.7 LDB: ============= START OF LOAD BALANCING ============== 2851.96 LDB: Largest compute 5797 load 0.019547 is 16.3% of average load 0.120216 LDB: Average compute 0.001365 is 1.1% of average load 0.120216 LDB: TIME 2851.97 LOAD: AVG 0.120216 MAX 0.170263 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.094 MB LDB: TIME 2851.97 LOAD: AVG 0.120216 MAX 0.170263 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.094 MB LDB: TIME 2851.97 LOAD: AVG 0.120216 MAX 0.170263 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2851.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2851.97 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1085000 WRITING COORDINATES TO RESTART FILE AT STEP 1085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1085000 -72.1154 -20.0131 73.55 -20.0128 -225.827 32.8889 73.5495 32.8888 -172.234 GPRESSURE: 1085000 -31.3489 -69.0505 113.524 37.3542 -189.35 24.2823 -25.9828 33.8554 -141.308 PRESSAVG: 1085000 0.571128 -17.5703 16.7101 -17.5703 31.0911 1.53289 16.7101 1.53288 -51.9284 GPRESSAVG: 1085000 0.498582 -17.2542 16.9429 -17.627 30.9547 1.81059 16.4503 1.60728 -51.6645 TIMING: 1085000 CPU: 2850.19, 0.00263709/step Wall: 2850.19, 0.00263709/step, 6.53045 hours remaining, 208.906250 MB of memory in use. ENERGY: 1085000 623.4953 1882.2193 1868.6104 93.6858 -213258.6308 18141.3824 0.0000 0.0000 34709.5681 -155939.6694 300.4834 -190649.2375 -155834.7266 298.2281 -156.7252 -120.6690 563884.9230 -6.7554 -6.7371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1085000 PRESSURE: 1086000 102.082 -19.3191 -15.1557 -19.3185 -160.902 -33.2879 -15.1547 -33.2883 80.5798 GPRESSURE: 1086000 103.277 38.4512 -4.32822 -70.7948 -123.076 34.94 -31.3999 -126.509 135.778 PRESSAVG: 1086000 -4.47559 21.9594 1.61664 21.9594 20.9986 -28.9581 1.61667 -28.9581 -12.7408 GPRESSAVG: 1086000 -4.36085 22.3496 1.59091 21.7709 20.8656 -29.0864 1.99215 -29.0681 -12.6974 TIMING: 1086000 CPU: 2852.8, 0.00260693/step Wall: 2852.8, 0.00260693/step, 6.45506 hours remaining, 208.906250 MB of memory in use. ENERGY: 1086000 597.2649 1878.3719 1873.1259 97.4712 -213395.1213 18203.9644 0.0000 0.0000 34531.6489 -156213.2742 298.9431 -190744.9231 -156116.4404 297.7219 7.2533 38.6598 561473.4522 1.2607 1.2691 PRESSURE: 1087000 229.402 122.143 -33.8326 122.144 31.9307 55.6702 -33.8333 55.6702 -61.4551 GPRESSURE: 1087000 271.853 136.077 -14.1892 46.1642 47.571 107.971 13.3023 3.97794 -18.3158 PRESSAVG: 1087000 32.4531 -19.015 6.82666 -19.015 -3.86101 -5.3706 6.82668 -5.37054 -25.3969 GPRESSAVG: 1087000 32.6592 -19.7516 6.7747 -18.9659 -3.93691 -5.7587 6.78302 -4.73831 -25.3995 TIMING: 1087000 CPU: 2855.4, 0.00259764/step Wall: 2855.4, 0.00259764/step, 6.43133 hours remaining, 208.906250 MB of memory in use. ENERGY: 1087000 594.2740 1883.1938 1855.4748 99.5434 -213424.6733 18328.0009 0.0000 0.0000 34530.3581 -156133.8283 298.9320 -190664.1864 -156040.1328 298.0352 66.6260 100.3696 562007.4792 1.0650 1.1076 PRESSURE: 1088000 -7.94888 91.4438 135.66 91.4437 -85.5995 4.59477 135.659 4.59488 134.626 GPRESSURE: 1088000 35.9316 29.6772 97.872 171.837 -89.2212 41.0342 112.405 5.80218 181.549 PRESSAVG: 1088000 -16.9837 4.27345 9.98254 4.27347 5.67985 6.61671 9.98252 6.61671 6.58608 GPRESSAVG: 1088000 -16.8166 4.1206 9.89027 4.80963 5.43888 7.11359 10.1805 6.06676 6.52797 TIMING: 1088000 CPU: 2857.99, 0.00259524/step Wall: 2857.99, 0.00259524/step, 6.42467 hours remaining, 208.906250 MB of memory in use. ENERGY: 1088000 636.7219 1884.5131 1907.9657 104.9030 -213333.2053 18240.8838 0.0000 0.0000 34652.2026 -155906.0153 299.9868 -190558.2178 -155808.5071 298.4309 13.6924 42.7530 562345.2268 -1.5726 -1.6166 LDB: ============= START OF LOAD BALANCING ============== 2862.14 LDB: ============== END OF LOAD BALANCING =============== 2862.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2862.14 LDB: ============= START OF LOAD BALANCING ============== 2862.4 LDB: Largest compute 5798 load 0.020542 is 17.1% of average load 0.120196 LDB: Average compute 0.001365 is 1.1% of average load 0.120196 LDB: TIME 2862.4 LOAD: AVG 0.120196 MAX 0.175553 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.309 MB LDB: TIME 2862.4 LOAD: AVG 0.120196 MAX 0.175553 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.309 MB LDB: TIME 2862.4 LOAD: AVG 0.120196 MAX 0.175553 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.309 MB LDB: ============== END OF LOAD BALANCING =============== 2862.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2862.41 PRESSURE: 1089000 240.042 211.553 123.01 211.553 168.17 -42.6375 123.011 -42.6369 137.524 GPRESSURE: 1089000 265.884 265.531 75.2722 165.289 204.589 -60.3492 84.7276 7.38027 169.824 PRESSAVG: 1089000 0.556993 -14.7364 21.4653 -14.7364 -9.08724 26.0575 21.4652 26.0575 26.4806 GPRESSAVG: 1089000 0.661747 -14.4451 21.6781 -15.0321 -8.98828 25.9865 21.3663 26.2063 26.5105 TIMING: 1089000 CPU: 2860.61, 0.00261297/step Wall: 2860.61, 0.00261297/step, 6.46783 hours remaining, 206.660156 MB of memory in use. ENERGY: 1089000 617.5940 1889.6248 1866.6151 105.2173 -213340.1661 18361.2774 0.0000 0.0000 34813.0406 -155686.7969 301.3792 -190499.8376 -155590.3435 299.3950 181.9123 213.4323 559569.7101 5.9834 6.0613 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1090000 WRITING COORDINATES TO RESTART FILE AT STEP 1090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1090000 -179.151 91.3395 -336.905 91.3388 -213.279 43.9883 -336.905 43.9892 10.1612 GPRESSURE: 1090000 -225.851 24.0903 -250.889 126.277 -96.2672 66.1042 -256.847 4.4102 33.6562 PRESSAVG: 1090000 -4.38702 6.07087 -9.18988 6.07087 38.8439 -7.38403 -9.18987 -7.38403 -15.5568 GPRESSAVG: 1090000 -4.53512 5.93401 -9.31395 5.86248 39.3367 -7.23725 -9.15122 -7.48548 -15.6326 TIMING: 1090000 CPU: 2863.32, 0.0027155/step Wall: 2863.32, 0.0027155/step, 6.72086 hours remaining, 206.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090000 663.9916 1833.1881 1862.3127 106.3439 -212803.8228 17971.0619 0.0000 0.0000 34682.2136 -155684.7108 300.2466 -190366.9244 -155592.3330 299.5973 -127.4226 -96.1539 561642.5522 6.3000 6.3897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1090000 PRESSURE: 1091000 -287.274 -134.902 -183.033 -134.901 -200.103 77.2443 -183.034 77.2446 -409.736 GPRESSURE: 1091000 -295.407 -128.813 -187.496 -61.0657 -148.324 116.347 -222.732 38.1645 -355.311 PRESSAVG: 1091000 -6.45973 -2.0474 -32.4884 -2.04738 -27.5721 29.0969 -32.4884 29.0969 34.8247 GPRESSAVG: 1091000 -6.45059 -1.91612 -32.7422 -2.09882 -27.7774 29.4194 -32.7789 28.8289 34.8761 TIMING: 1091000 CPU: 2865.92, 0.00260095/step Wall: 2865.92, 0.00260095/step, 6.43662 hours remaining, 206.660156 MB of memory in use. ENERGY: 1091000 673.4395 1870.8716 1844.1284 104.7223 -212317.2160 17946.2814 0.0000 0.0000 34658.1400 -155219.6326 300.0382 -189877.7727 -155124.0920 300.5711 -299.0379 -266.3471 564647.0128 0.2643 0.2160 PRESSURE: 1092000 -19.6725 -2.20459 -62.2898 -2.20524 -94.8224 31.8473 -62.2895 31.8476 5.0208 GPRESSURE: 1092000 41.2635 64.9829 -69.7722 -36.6425 -83.0783 -13.3592 -167.332 33.7199 38.4773 PRESSAVG: 1092000 -34.1033 -24.219 -10.9768 -24.219 7.05791 4.33396 -10.9767 4.3339 13.9504 GPRESSAVG: 1092000 -34.1289 -24.3876 -11.011 -24.0527 6.89495 3.67077 -11.1952 5.25631 13.8969 TIMING: 1092000 CPU: 2868.53, 0.00260263/step Wall: 2868.53, 0.00260263/step, 6.44006 hours remaining, 206.660156 MB of memory in use. ENERGY: 1092000 650.3170 1835.0410 1854.6594 97.5630 -212913.0279 18290.9365 0.0000 0.0000 34635.1073 -155549.4036 299.8388 -190184.5110 -155457.0487 300.2120 -36.4914 -1.1125 563031.2103 -4.3650 -4.4457 LDB: ============= START OF LOAD BALANCING ============== 2872.67 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2872.67 LDB: =============== DONE WITH MIGRATION ================ 2872.67 LDB: ============= START OF LOAD BALANCING ============== 2872.93 LDB: Largest compute 5797 load 0.019363 is 16.1% of average load 0.120130 LDB: Average compute 0.001361 is 1.1% of average load 0.120130 LDB: TIME 2872.93 LOAD: AVG 0.12013 MAX 0.17372 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 2872.94 LOAD: AVG 0.12013 MAX 0.17372 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 2872.94 LOAD: AVG 0.12013 MAX 0.17372 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2872.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2872.94 PRESSURE: 1093000 -10.9026 -72.1537 174.931 -72.1528 261.295 -126.787 174.932 -126.789 137.571 GPRESSURE: 1093000 89.6028 -149.315 254.86 -56.7799 294.226 -76.6352 189.071 -165.715 114.536 PRESSAVG: 1093000 9.63859 -24.9518 -0.392909 -24.9518 -11.3931 21.1256 -0.392891 21.1255 4.21819 GPRESSAVG: 1093000 9.75594 -24.9209 -0.752995 -25.2223 -11.4306 21.2832 0.0598622 20.6764 4.20944 TIMING: 1093000 CPU: 2871.14, 0.00261378/step Wall: 2871.14, 0.00261378/step, 6.46694 hours remaining, 207.742188 MB of memory in use. ENERGY: 1093000 674.0076 1905.0383 1854.5175 125.9818 -212840.7008 18370.3777 0.0000 0.0000 34495.9293 -155414.8487 298.6339 -189910.7780 -155319.2068 299.6352 129.3211 166.1216 561756.1659 0.8212 0.8449 PRESSURE: 1094000 -258.557 -3.14929 -61.7654 -3.14864 -263.288 -53.1844 -61.7655 -53.1852 -47.0745 GPRESSURE: 1094000 -247.459 17.2542 -7.04236 -23.7493 -182.223 -121.789 -68.291 6.8701 -41.9154 PRESSAVG: 1094000 -9.47956 1.07425 -3.79077 1.07422 29.7802 5.16486 -3.79081 5.1649 2.93767 GPRESSAVG: 1094000 -9.72679 1.30946 -3.10305 0.991115 29.9568 5.27502 -3.90179 4.62116 2.87338 TIMING: 1094000 CPU: 2873.74, 0.00259655/step Wall: 2873.74, 0.00259655/step, 6.42358 hours remaining, 207.742188 MB of memory in use. ENERGY: 1094000 634.9533 1947.3781 1850.9744 116.6699 -212986.1986 18045.8336 0.0000 0.0000 34546.8358 -155843.5535 299.0746 -190390.3894 -155752.6829 299.9994 -189.6399 -157.1993 562304.1642 7.7461 7.7011 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1095000 WRITING COORDINATES TO RESTART FILE AT STEP 1095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1095000 -146.534 -140.372 130.657 -140.372 184.113 80.2464 130.656 80.2451 -106.44 GPRESSURE: 1095000 -117.664 -139.435 166.789 -51.7342 231.758 80.9572 66.5063 -1.91454 -82.1013 PRESSAVG: 1095000 -36.2557 12.5256 -7.08209 12.5256 10.553 -15.4285 -7.08213 -15.4285 28.3497 GPRESSAVG: 1095000 -36.2753 12.0419 -7.23887 12.819 10.5115 -15.4749 -7.19733 -15.3496 28.5434 TIMING: 1095000 CPU: 2876.54, 0.0028078/step Wall: 2876.54, 0.0028078/step, 6.94541 hours remaining, 207.867188 MB of memory in use. ENERGY: 1095000 605.8410 1895.4983 1852.3585 113.2220 -212701.9361 18028.4328 0.0000 0.0000 34859.7688 -155346.8146 301.7837 -190206.5835 -155245.1046 299.6472 -22.9538 10.6643 560918.0243 0.8823 0.9265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1095000 PRESSURE: 1096000 -38.3817 201.408 8.12076 201.409 -141.576 -200.123 8.12039 -200.123 -57.8954 GPRESSURE: 1096000 -4.08663 235.087 55.5528 144.259 -84.4773 -189.714 -30.4096 -234.504 -49.5906 PRESSAVG: 1096000 -33.2288 -17.5568 -2.37306 -17.5568 14.6213 -19.3999 -2.37306 -19.3999 27.3314 GPRESSAVG: 1096000 -33.0674 -16.8392 -2.14358 -17.6503 14.4869 -19.7519 -2.42923 -19.3046 27.4361 TIMING: 1096000 CPU: 2879.17, 0.00262626/step Wall: 2879.17, 0.00262626/step, 6.49562 hours remaining, 207.867188 MB of memory in use. ENERGY: 1096000 633.6845 1863.4575 1853.9905 111.9684 -212468.9685 17934.0630 0.0000 0.0000 34792.1100 -155279.6946 301.1980 -190071.8046 -155180.1002 300.8539 -79.2845 -46.0515 561493.0272 2.9080 2.9519 LDB: ============= START OF LOAD BALANCING ============== 2883.32 LDB: ============== END OF LOAD BALANCING =============== 2883.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2883.32 LDB: ============= START OF LOAD BALANCING ============== 2883.58 LDB: Largest compute 5798 load 0.019209 is 16.0% of average load 0.120153 LDB: Average compute 0.001360 is 1.1% of average load 0.120153 LDB: TIME 2883.58 LOAD: AVG 0.120153 MAX 0.169407 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.609 MB LDB: TIME 2883.58 LOAD: AVG 0.120153 MAX 0.169407 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: TIME 2883.58 LOAD: AVG 0.120153 MAX 0.169407 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: ============== END OF LOAD BALANCING =============== 2883.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2883.59 PRESSURE: 1097000 -38.6539 -99.4993 63.8594 -99.4987 56.4591 -56.6434 63.8589 -56.6434 35.9492 GPRESSURE: 1097000 -19.5833 -90.0666 67.5462 -118.745 123.88 -34.6777 102.574 -70.2464 52.0033 PRESSAVG: 1097000 11.955 -3.40322 -4.13882 -3.40323 1.91164 -7.57516 -4.13879 -7.57517 -2.04462 GPRESSAVG: 1097000 12.0018 -3.58013 -4.25664 -3.8254 1.96345 -7.00121 -4.12126 -7.64726 -2.2628 TIMING: 1097000 CPU: 2881.78, 0.00261464/step Wall: 2881.78, 0.00261464/step, 6.46614 hours remaining, 207.871094 MB of memory in use. ENERGY: 1097000 624.7829 1877.5265 1840.1800 107.8162 -213061.5197 18303.6108 0.0000 0.0000 34766.7209 -155540.8823 300.9782 -190307.6033 -155451.5465 300.4226 17.9181 52.1000 562456.2639 3.9407 3.9008 PRESSURE: 1098000 -199.885 152.774 12.1036 152.773 15.3616 105.736 12.1034 105.736 25.664 GPRESSURE: 1098000 -172.283 96.7585 -86.7265 110.952 38.1279 181.089 15.9568 20.0216 53.1759 PRESSAVG: 1098000 15.1803 28.0604 -27.4044 28.0604 -12.6057 0.736386 -27.4044 0.736442 -6.93964 GPRESSAVG: 1098000 15.191 28.0206 -27.1132 28.2012 -12.6221 0.602954 -27.5376 0.739705 -7.14579 TIMING: 1098000 CPU: 2884.38, 0.0025994/step Wall: 2884.38, 0.0025994/step, 6.42774 hours remaining, 207.871094 MB of memory in use. ENERGY: 1098000 609.8978 1828.9849 1841.8584 122.0564 -212645.3529 18016.9289 0.0000 0.0000 34447.5235 -155778.1030 298.2149 -190225.6265 -155677.8371 299.5259 -52.9530 -26.9932 560960.6503 -1.4550 -1.5256 PRESSURE: 1099000 160.856 -39.1995 -14.5797 -39.1981 -63.7782 -27.0519 -14.5799 -27.0504 -12.4829 GPRESSURE: 1099000 167.081 -67.4022 57.1629 19.961 -24.6866 -84.4768 -96.3325 2.66265 41.6616 PRESSAVG: 1099000 12.4116 9.34117 7.85437 9.3412 28.8675 -23.1176 7.85439 -23.1176 -41.7912 GPRESSAVG: 1099000 12.3379 9.12965 7.84735 9.9195 28.9702 -22.962 7.52959 -22.9943 -41.8086 TIMING: 1099000 CPU: 2886.98, 0.00259945/step Wall: 2886.98, 0.00259945/step, 6.42715 hours remaining, 207.871094 MB of memory in use. ENERGY: 1099000 614.7775 1873.0284 1840.5864 105.2653 -212817.3270 18267.8235 0.0000 0.0000 34472.6897 -155643.1562 298.4327 -190115.8459 -155551.6880 299.5038 28.1982 61.3519 562137.0964 -0.1707 -0.1668 PRESSURE: 1100000 4.18519 -142.194 86.1848 -142.194 -230.142 -14.4839 86.1855 -14.484 -131.182 GPRESSURE: 1100000 12.1213 -176.269 96.8035 -165.46 -145.833 29.4603 -24.5483 -36.3232 -136.365 PRESSAVG: 1100000 4.81995 -27.9111 7.11418 -27.9111 -1.68425 10.2632 7.11415 10.2633 6.56314 GPRESSAVG: 1100000 5.08168 -28.1387 6.81395 -28.0949 -1.89673 10.3512 7.04727 9.97699 6.73635 TIMING: 1100000 CPU: 2889.58, 0.0025996/step Wall: 2889.58, 0.0025996/step, 6.42678 hours remaining, 207.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100000 600.8300 1882.9205 1845.7294 110.2264 -212606.5037 17931.8468 0.0000 0.0000 34793.4079 -155441.5428 301.2092 -190234.9506 -155345.3879 299.3055 -119.0463 -90.0256 563143.1219 3.2330 3.3071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1100000 WRITING COORDINATES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2893.75 LDB: ============== END OF LOAD BALANCING =============== 2893.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2893.75 LDB: ============= START OF LOAD BALANCING ============== 2894.01 LDB: Largest compute 5797 load 0.018835 is 15.7% of average load 0.120126 LDB: Average compute 0.001362 is 1.1% of average load 0.120126 LDB: TIME 2894.01 LOAD: AVG 0.120126 MAX 0.170335 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.156 MB LDB: TIME 2894.01 LOAD: AVG 0.120126 MAX 0.170335 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 2894.01 LOAD: AVG 0.120126 MAX 0.170335 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2894.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2894.02 PRESSURE: 1101000 -31.4167 -6.19309 26.2391 -6.19408 -220.835 -51.497 26.2391 -51.4968 -32.2441 GPRESSURE: 1101000 8.83973 -15.6044 11.3883 77.1512 -190.447 -3.25943 141.56 -113.893 -0.193136 PRESSAVG: 1101000 -26.3297 -5.92088 -11.8278 -5.9209 -6.55425 -26.9422 -11.8278 -26.9422 17.7179 GPRESSAVG: 1101000 -26.2947 -5.82605 -12.1775 -5.73575 -6.77699 -27.2476 -11.1713 -26.6026 17.4911 TIMING: 1101000 CPU: 2892.21, 0.00262695/step Wall: 2892.21, 0.00262695/step, 6.49367 hours remaining, 208.710938 MB of memory in use. ENERGY: 1101000 647.7587 1909.6571 1873.7746 107.0862 -212900.6448 18086.0821 0.0000 0.0000 34422.6913 -155853.5948 297.9999 -190276.2861 -155763.5181 299.4841 -94.8319 -60.6003 562873.3426 -5.0553 -5.1935 PRESSURE: 1102000 33.1015 151.888 47.061 151.888 -55.7906 -54.7365 47.0605 -54.7368 289.646 GPRESSURE: 1102000 52.1186 149.395 105.105 243.12 -13.1413 -42.318 -53.01 -117.108 329.885 PRESSAVG: 1102000 1.00077 1.30156 -2.38953 1.30157 -18.9248 11.6144 -2.38955 11.6144 14.3182 GPRESSAVG: 1102000 0.752787 1.08738 -1.96801 1.25242 -18.3875 11.6302 -2.96245 11.2358 14.3767 TIMING: 1102000 CPU: 2894.81, 0.00260131/step Wall: 2894.81, 0.00260131/step, 6.42957 hours remaining, 208.710938 MB of memory in use. ENERGY: 1102000 637.8458 1880.9525 1868.4870 117.6241 -212874.9074 18136.3636 0.0000 0.0000 34614.6149 -155619.0195 299.6614 -190233.6344 -155528.0322 298.7598 88.9856 122.9539 561662.6857 -1.2019 -1.0860 PRESSURE: 1103000 39.0741 -73.6845 13.795 -73.6846 41.9339 64.0306 13.7954 64.0304 92.7394 GPRESSURE: 1103000 122.374 -129.614 -68.9501 -46.8391 42.9798 88.3249 57.9487 7.5707 94.4582 PRESSAVG: 1103000 -21.2645 -33.773 5.75392 -33.7729 20.8755 -1.46388 5.75396 -1.46391 8.74132 GPRESSAVG: 1103000 -21.2238 -33.3832 5.30306 -33.8787 20.7015 -1.75783 6.11517 -0.952371 8.76591 TIMING: 1103000 CPU: 2897.41, 0.00259917/step Wall: 2897.41, 0.00259917/step, 6.42357 hours remaining, 208.710938 MB of memory in use. ENERGY: 1103000 639.9917 1914.7274 1838.7235 118.3521 -212866.8642 18243.8173 0.0000 0.0000 34370.0893 -155741.1630 297.5445 -190111.2523 -155653.1971 299.3318 57.9158 86.6041 561636.3359 2.7841 2.7479 PRESSURE: 1104000 -22.1648 72.4255 -9.68813 72.4255 10.5635 16.0375 -9.68728 16.0361 258.415 GPRESSURE: 1104000 29.873 119.248 -28.8303 77.1876 61.7044 -65.2738 -24.5224 3.89639 260.143 PRESSAVG: 1104000 -7.51287 5.38652 17.9059 5.38647 -12.2587 -31.6743 17.9059 -31.6743 17.5404 GPRESSAVG: 1104000 -7.50906 5.3899 17.9143 5.7233 -12.2751 -31.4949 17.6282 -31.4025 17.4926 TIMING: 1104000 CPU: 2900.01, 0.00259533/step Wall: 2900.01, 0.00259533/step, 6.41335 hours remaining, 208.710938 MB of memory in use. ENERGY: 1104000 657.9778 1913.9764 1837.0682 104.6855 -212970.7301 18268.8396 0.0000 0.0000 34650.4149 -155537.7677 299.9713 -190188.1826 -155441.0807 299.6269 82.2713 117.2401 560636.4657 -0.7437 -0.7639 LDB: ============= START OF LOAD BALANCING ============== 2904.15 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2904.15 LDB: =============== DONE WITH MIGRATION ================ 2904.15 LDB: ============= START OF LOAD BALANCING ============== 2904.41 LDB: Largest compute 5797 load 0.019962 is 16.6% of average load 0.120104 LDB: Average compute 0.001365 is 1.1% of average load 0.120104 LDB: TIME 2904.41 LOAD: AVG 0.120104 MAX 0.173689 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.234 MB LDB: TIME 2904.41 LOAD: AVG 0.120104 MAX 0.173689 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: TIME 2904.41 LOAD: AVG 0.120104 MAX 0.173689 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2904.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2904.42 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1105000 WRITING COORDINATES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1105000 -262.93 -98.6188 -36.5965 -98.618 -45.9167 -109.014 -36.5964 -109.014 -147.354 GPRESSURE: 1105000 -166.773 -94.0144 4.8643 -37.631 -43.4309 -169.454 -25.6468 -120.853 -149.761 PRESSAVG: 1105000 15.7734 -14.2249 -23.1758 -14.2249 -22.6319 22.4601 -23.1758 22.4601 1.31372 GPRESSAVG: 1105000 15.7531 -14.04 -22.8415 -14.7839 -22.7311 22.9827 -23.1907 21.8027 1.34042 TIMING: 1105000 CPU: 2902.69, 0.00268516/step Wall: 2902.69, 0.00268516/step, 6.63459 hours remaining, 209.425781 MB of memory in use. ENERGY: 1105000 617.4973 1902.2217 1843.4221 108.0756 -212897.8156 17892.9395 0.0000 0.0000 34629.8389 -155903.8206 299.7932 -190533.6595 -155807.8304 299.3994 -152.0670 -119.9882 562270.4236 -1.8483 -1.8792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1105000 PRESSURE: 1106000 -187.718 2.55441 28.7813 2.55411 -174.049 185.416 28.7806 185.414 -156.223 GPRESSURE: 1106000 -100.883 -40.2495 115.212 -9.08346 -200.936 197.897 -104.847 177.234 -113.779 PRESSAVG: 1106000 41.2287 17.6217 -5.43991 17.6216 -27.6624 46.9038 -5.4399 46.9038 -4.58414 GPRESSAVG: 1106000 41.3116 17.1887 -5.62875 17.8894 -27.4571 47.0593 -6.13988 46.884 -4.81225 TIMING: 1106000 CPU: 2905.29, 0.00259561/step Wall: 2905.29, 0.00259561/step, 6.4126 hours remaining, 209.425781 MB of memory in use. ENERGY: 1106000 669.1059 1946.9204 1868.6454 115.4589 -212903.3961 18179.8732 0.0000 0.0000 34537.8981 -155585.4942 298.9972 -190123.3923 -155492.7529 298.8689 -172.6633 -138.5330 564505.9667 2.9941 3.0141 PRESSURE: 1107000 -7.74229 119.163 -16.4782 119.163 -0.588684 -48.773 -16.4788 -48.7727 -145.39 GPRESSURE: 1107000 35.6588 82.3512 32.8545 108.333 27.1334 11.6344 -58.6647 -121.741 -118.998 PRESSAVG: 1107000 23.0041 -2.97683 16.8066 -2.97684 -30.0025 -1.3728 16.8066 -1.37277 14.9332 GPRESSAVG: 1107000 22.996 -2.76305 16.7508 -2.91125 -30.1245 -1.09239 17.465 -1.5262 15.0693 TIMING: 1107000 CPU: 2907.88, 0.00259219/step Wall: 2907.88, 0.00259219/step, 6.40342 hours remaining, 209.425781 MB of memory in use. ENERGY: 1107000 623.2202 1854.3078 1861.5898 109.1881 -213168.2073 18195.8969 0.0000 0.0000 34660.4473 -155863.5572 300.0582 -190524.0046 -155762.8304 298.9749 -51.2405 -18.7354 561642.0055 2.6449 2.6469 PRESSURE: 1108000 -236.818 -205.268 184.063 -205.269 -136.095 78.8508 184.063 78.8515 -179.782 GPRESSURE: 1108000 -188.168 -145.971 100.354 -185.609 -156.799 109.016 206.11 70.5986 -106.086 PRESSAVG: 1108000 -38.9991 40.9355 0.554489 40.9355 -6.08183 3.18443 0.554473 3.18445 29.281 GPRESSAVG: 1108000 -38.8868 40.6147 0.403765 41.4447 -6.42177 2.91396 0.237868 3.6856 29.3466 TIMING: 1108000 CPU: 2910.47, 0.00259295/step Wall: 2910.47, 0.00259295/step, 6.40459 hours remaining, 209.425781 MB of memory in use. ENERGY: 1108000 678.6403 1900.0926 1846.6708 114.7976 -212680.5378 17891.6643 0.0000 0.0000 34571.5803 -155677.0919 299.2888 -190248.6722 -155581.4662 298.7978 -184.2315 -150.3511 562991.1350 -5.2666 -5.3206 LDB: ============= START OF LOAD BALANCING ============== 2914.61 LDB: ============== END OF LOAD BALANCING =============== 2914.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2914.61 LDB: ============= START OF LOAD BALANCING ============== 2914.87 LDB: Largest compute 5798 load 0.018958 is 15.8% of average load 0.120155 LDB: Average compute 0.001361 is 1.1% of average load 0.120155 LDB: TIME 2914.88 LOAD: AVG 0.120155 MAX 0.175526 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.16 MB LDB: TIME 2914.88 LOAD: AVG 0.120155 MAX 0.175526 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.16 MB LDB: TIME 2914.88 LOAD: AVG 0.120155 MAX 0.175526 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.16 MB LDB: ============== END OF LOAD BALANCING =============== 2914.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2914.89 PRESSURE: 1109000 43.5691 -49.9173 -6.66815 -49.9176 26.0331 -120.97 -6.66831 -120.971 -21.9537 GPRESSURE: 1109000 51.9976 53.4209 41.556 -80.2062 55.4827 -100.649 -3.82371 -119.082 48.5167 PRESSAVG: 1109000 -12.7447 4.28688 -6.89108 4.28687 20.0906 -10.125 -6.89106 -10.125 -11.2767 GPRESSAVG: 1109000 -12.9171 4.10859 -7.02698 4.19807 20.2776 -10.4185 -6.75231 -9.88376 -11.3318 TIMING: 1109000 CPU: 2913.08, 0.002612/step Wall: 2913.08, 0.002612/step, 6.45092 hours remaining, 207.683594 MB of memory in use. ENERGY: 1109000 640.6531 1918.9157 1845.6474 101.8167 -212747.2963 18188.0451 0.0000 0.0000 34483.8994 -155568.3189 298.5298 -190052.2183 -155479.6408 299.0334 15.8828 51.9990 562685.0343 -1.3103 -1.3238 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1110000 WRITING COORDINATES TO RESTART FILE AT STEP 1110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1110000 -120.065 136.049 74.9996 136.051 -43.737 29.8961 74.9986 29.8959 -156.969 GPRESSURE: 1110000 -118.255 185.392 18.9286 37.7025 41.1155 -79.3867 30.6216 72.4614 -144.515 PRESSAVG: 1110000 -38.2581 -3.10191 -10.5367 -3.1019 29.6957 -14.7318 -10.5368 -14.7318 25.1091 GPRESSAVG: 1110000 -38.1243 -2.73803 -10.6227 -3.28441 29.949 -15.4215 -10.4116 -14.5613 25.0195 TIMING: 1110000 CPU: 2915.73, 0.00264877/step Wall: 2915.73, 0.00264877/step, 6.54099 hours remaining, 207.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110000 653.2540 1877.0158 1858.1436 95.1902 -212799.5452 18021.9257 0.0000 0.0000 34669.3769 -155624.6390 300.1355 -190294.0159 -155525.7701 299.9382 -106.9236 -73.8847 561299.6583 5.5156 5.6147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1110000 PRESSURE: 1111000 25.2093 34.6644 42.2585 34.6653 -110.808 38.3187 42.26 38.3183 62.3273 GPRESSURE: 1111000 -8.58324 -1.27171 70.6468 53.9276 -56.7021 65.0437 35.9517 4.92505 133.921 PRESSAVG: 1111000 22.1767 -14.1096 -16.9682 -14.1096 6.68929 33.3553 -16.9682 33.3553 -27.5144 GPRESSAVG: 1111000 22.0945 -13.9564 -17.1123 -14.1747 6.4328 33.7281 -16.9451 33.3709 -27.3732 TIMING: 1111000 CPU: 2918.33, 0.00260062/step Wall: 2918.33, 0.00260062/step, 6.42137 hours remaining, 207.808594 MB of memory in use. ENERGY: 1111000 669.6343 1850.7923 1851.7923 105.7423 -213034.4685 18327.7641 0.0000 0.0000 34686.3198 -155542.4234 300.2821 -190228.7432 -155443.8664 299.6949 -7.7572 22.8786 562694.5174 0.4505 0.3847 PRESSURE: 1112000 -172.968 -139.711 -201.285 -139.711 -127.538 -28.7712 -201.284 -28.7702 50.6347 GPRESSURE: 1112000 -130.835 -120.523 -164.449 -113.86 -115.782 -54.87 -216.465 48.0127 93.8849 PRESSAVG: 1112000 24.4743 -5.04814 -7.54793 -5.04811 -46.5191 9.42688 -7.54796 9.42687 15.8289 GPRESSAVG: 1112000 24.328 -5.21538 -7.55236 -4.88597 -46.4874 9.65369 -7.32429 9.10866 15.8864 TIMING: 1112000 CPU: 2920.93, 0.00259894/step Wall: 2920.93, 0.00259894/step, 6.41649 hours remaining, 207.808594 MB of memory in use. ENERGY: 1112000 651.1431 1900.1405 1858.2049 102.1231 -212854.4234 18190.7738 0.0000 0.0000 34569.1528 -155582.8852 299.2678 -190152.0381 -155488.8672 299.9981 -83.2905 -50.9110 563625.1725 -2.0720 -2.0910 LDB: ============= START OF LOAD BALANCING ============== 2925.07 LDB: ============== END OF LOAD BALANCING =============== 2925.07 LDB: =============== DONE WITH MIGRATION ================ 2925.08 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2925.34 LDB: Largest compute 5797 load 0.019386 is 16.1% of average load 0.120242 LDB: Average compute 0.001358 is 1.1% of average load 0.120242 LDB: TIME 2925.34 LOAD: AVG 0.120242 MAX 0.173431 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 2925.34 LOAD: AVG 0.120242 MAX 0.173431 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: TIME 2925.34 LOAD: AVG 0.120242 MAX 0.173431 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: ============== END OF LOAD BALANCING =============== 2925.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2925.35 PRESSURE: 1113000 0.00794736 -12.4251 28.813 -12.4244 67.7274 77.1909 28.813 77.1918 -55.6749 GPRESSURE: 1113000 42.2113 -40.5108 -3.89363 -11.0445 65.9965 58.1642 67.8183 101.28 9.27394 PRESSAVG: 1113000 -16.8945 -0.270206 -19.0124 -0.27022 16.2793 21.2751 -19.0123 21.2751 -0.444032 GPRESSAVG: 1113000 -17.0624 -0.146162 -18.6574 -0.309275 16.6218 20.9208 -18.9914 21.5161 -0.640169 TIMING: 1113000 CPU: 2923.54, 0.00261119/step Wall: 2923.54, 0.00261119/step, 6.44601 hours remaining, 207.171875 MB of memory in use. ENERGY: 1113000 627.0359 1943.9362 1842.3027 107.9211 -213375.1102 18263.0272 0.0000 0.0000 34628.8331 -155962.0540 299.7845 -190590.8871 -155862.9518 298.8273 4.0201 39.1606 559809.1879 -0.3531 -0.3603 PRESSURE: 1114000 17.3375 13.806 -142.792 13.8062 -154.908 -80.0719 -142.792 -80.0728 -48.1841 GPRESSURE: 1114000 50.6183 30.269 -155.639 -86.7667 -125.027 -50.0178 -149.64 -66.2882 -2.67785 PRESSAVG: 1114000 -3.99045 2.3996 -15.507 2.39954 20.158 -11.8965 -15.5071 -11.8965 -25.8306 GPRESSAVG: 1114000 -3.88537 2.38204 -15.79 2.35132 19.9083 -11.7989 -15.4133 -11.9262 -25.6019 TIMING: 1114000 CPU: 2926.14, 0.00259665/step Wall: 2926.14, 0.00259665/step, 6.4094 hours remaining, 207.171875 MB of memory in use. ENERGY: 1114000 631.8163 1928.2329 1841.4889 96.3168 -212570.9645 17966.1439 0.0000 0.0000 34525.4867 -155581.4790 298.8898 -190106.9657 -155485.0967 298.8358 -61.9183 -25.6956 562456.6745 -3.2210 -3.1930 PRESSURE: 1115000 -209.556 74.9278 -33.7058 74.9275 106.801 26.012 -33.7054 26.0114 133.04 GPRESSURE: 1115000 -196.384 87.8611 -22.9584 32.4844 126.957 10.4103 -0.476061 85.6834 193.39 PRESSAVG: 1115000 -8.1085 -8.28894 -5.04067 -8.28894 -0.289977 7.65747 -5.04071 7.65746 -7.62265 GPRESSAVG: 1115000 -7.77801 -8.63585 -5.00182 -8.56679 -0.273016 7.87183 -5.1361 7.99725 -7.80598 TIMING: 1115000 CPU: 2928.73, 0.00259452/step Wall: 2928.73, 0.00259452/step, 6.40341 hours remaining, 207.171875 MB of memory in use. ENERGY: 1115000 606.1173 1870.0040 1870.2317 105.2546 -212770.2320 18110.9221 0.0000 0.0000 34635.2641 -155572.4382 299.8401 -190207.7023 -155474.4657 299.4684 10.0949 41.3211 561839.6105 -5.3404 -5.2857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1115000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1115000 WRITING COORDINATES TO RESTART FILE AT STEP 1115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1116000 -39.4208 -40.9381 28.0254 -40.9386 -135.983 35.5197 28.0257 35.5193 -278.747 GPRESSURE: 1116000 -28.7832 -39.0844 58.0869 -27.7195 -134.635 27.8271 134.61 23.8982 -179.15 PRESSAVG: 1116000 -10.9339 13.2182 -14.0114 13.2182 48.4665 -9.13485 -14.0114 -9.1349 -42.5535 GPRESSAVG: 1116000 -10.7464 13.145 -13.9435 13.8155 48.116 -9.5448 -13.628 -9.06756 -42.4234 TIMING: 1116000 CPU: 2931.35, 0.00261758/step Wall: 2931.35, 0.00261758/step, 6.4596 hours remaining, 207.171875 MB of memory in use. ENERGY: 1116000 651.6004 1860.3183 1884.8645 106.5257 -212663.5175 17889.8113 0.0000 0.0000 34644.4717 -155625.9255 299.9199 -190270.3972 -155530.4394 298.9652 -151.3837 -114.1894 560539.6027 -1.6737 -1.6846 LDB: ============= START OF LOAD BALANCING ============== 2935.49 LDB: ============== END OF LOAD BALANCING =============== 2935.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2935.5 LDB: ============= START OF LOAD BALANCING ============== 2935.76 LDB: Largest compute 5797 load 0.019332 is 16.1% of average load 0.120165 LDB: Average compute 0.001355 is 1.1% of average load 0.120165 LDB: TIME 2935.76 LOAD: AVG 0.120165 MAX 0.174121 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.711 MB LDB: TIME 2935.76 LOAD: AVG 0.120165 MAX 0.174121 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: TIME 2935.76 LOAD: AVG 0.120165 MAX 0.174121 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: ============== END OF LOAD BALANCING =============== 2935.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2935.77 PRESSURE: 1117000 152.285 -84.3883 113.438 -84.3891 11.8801 -85.3425 113.437 -85.3414 -39.6567 GPRESSURE: 1117000 181.765 -41.4913 84.5154 -87.5962 2.88081 -45.6339 120.194 -112.159 28.5114 PRESSAVG: 1117000 14.9398 -40.215 9.22533 -40.215 19.8585 -21.7272 9.22535 -21.7272 -22.6433 GPRESSAVG: 1117000 14.6805 -40.0247 8.95886 -40.4547 20.0354 -21.3868 9.06715 -21.6511 -22.7103 TIMING: 1117000 CPU: 2933.96, 0.00261023/step Wall: 2933.96, 0.00261023/step, 6.44075 hours remaining, 208.710938 MB of memory in use. ENERGY: 1117000 625.4826 1861.1643 1819.5566 93.9957 -212809.2824 18071.2281 0.0000 0.0000 34525.0292 -155812.8260 298.8858 -190337.8551 -155719.7939 299.5049 41.5027 71.0525 560662.6951 4.0517 4.0019 PRESSURE: 1118000 -431.119 65.1273 140.682 65.1264 -80.8109 52.6247 140.681 52.6237 5.91256 GPRESSURE: 1118000 -399.308 11.5006 240.03 97.2124 -63.8797 33.0289 83.0466 72.8193 62.0721 PRESSAVG: 1118000 8.02134 -7.13061 5.84714 -7.1306 -9.22664 22.7042 5.84715 22.7042 10.6912 GPRESSAVG: 1118000 8.25946 -7.13824 6.17171 -7.25204 -9.57477 23.1527 5.63118 22.3599 10.7373 TIMING: 1118000 CPU: 2936.57, 0.00260395/step Wall: 2936.57, 0.00260395/step, 6.42451 hours remaining, 208.781250 MB of memory in use. ENERGY: 1118000 658.3206 1874.7152 1823.0680 96.4858 -213030.7697 18055.9696 0.0000 0.0000 34550.4143 -155971.7960 299.1056 -190522.2103 -155873.5724 299.0662 -168.6724 -133.7051 561126.5451 3.1620 3.1407 PRESSURE: 1119000 -106.884 -158.55 10.8087 -158.55 -104.102 128.168 10.8084 128.168 -128.272 GPRESSURE: 1119000 -113.457 -174.64 -22.0224 -122.211 -6.73588 168.85 -10.9589 44.104 -117.092 PRESSAVG: 1119000 -35.7754 5.4413 2.87199 5.44133 8.5074 -11.5624 2.87196 -11.5625 11.2215 GPRESSAVG: 1119000 -35.6758 6.06985 2.71526 5.2605 8.64674 -11.6655 2.93666 -11.6144 10.9986 TIMING: 1119000 CPU: 2939.16, 0.00259444/step Wall: 2939.16, 0.00259444/step, 6.40035 hours remaining, 208.781250 MB of memory in use. ENERGY: 1119000 639.0246 1852.1902 1860.6362 108.9821 -212745.1970 17938.7263 0.0000 0.0000 34716.3977 -155629.2399 300.5425 -190345.6376 -155536.3965 299.1779 -113.0862 -79.0947 561684.2366 -5.3488 -5.3435 PRESSURE: 1120000 301.321 35.7904 -50.9789 35.7889 -2.41505 -79.5189 -50.9794 -79.52 -38.0121 GPRESSURE: 1120000 343.458 8.79084 16.9285 36.8852 11.1368 -69.2378 -71.1683 -88.2926 -5.51169 PRESSAVG: 1120000 14.6008 -18.7777 36.8114 -18.7777 30.8892 -50.0751 36.8114 -50.0751 -45.034 GPRESSAVG: 1120000 14.6311 -19.0993 36.9474 -18.5461 30.8568 -50.1522 37.0012 -49.7908 -44.8899 TIMING: 1120000 CPU: 2941.75, 0.00259215/step Wall: 2941.75, 0.00259215/step, 6.39397 hours remaining, 208.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120000 621.6996 1897.1151 1873.6605 100.5833 -212643.8300 18373.3181 0.0000 0.0000 34496.5646 -155280.8889 298.6394 -189777.4535 -155182.0948 300.1958 86.9645 116.3609 563271.9734 0.1520 0.1993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1120000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1120000 WRITING COORDINATES TO RESTART FILE AT STEP 1120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2945.95 LDB: ============== END OF LOAD BALANCING =============== 2945.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2945.95 LDB: ============= START OF LOAD BALANCING ============== 2946.22 LDB: Largest compute 5797 load 0.019968 is 16.6% of average load 0.120153 LDB: Average compute 0.001356 is 1.1% of average load 0.120153 LDB: TIME 2946.22 LOAD: AVG 0.120153 MAX 0.176079 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.43 MB LDB: TIME 2946.22 LOAD: AVG 0.120153 MAX 0.176079 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.43 MB LDB: TIME 2946.22 LOAD: AVG 0.120153 MAX 0.176079 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2946.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2946.23 PRESSURE: 1121000 -37.8096 -7.09036 115.412 -7.0905 -149.89 86.7434 115.413 86.7409 -104.653 GPRESSURE: 1121000 -1.83456 -38.3012 95.2617 27.1792 -99.1895 -2.42862 108.774 120.798 -86.3221 PRESSAVG: 1121000 16.3109 3.56854 -9.00824 3.56856 20.2896 -5.13881 -9.00822 -5.13879 -29.8531 GPRESSAVG: 1121000 15.9926 3.60731 -8.84359 3.5423 20.4284 -5.11799 -8.98747 -5.23056 -29.9114 TIMING: 1121000 CPU: 2944.42, 0.00267161/step Wall: 2944.42, 0.00267161/step, 6.58924 hours remaining, 208.453125 MB of memory in use. ENERGY: 1121000 624.6472 1847.5502 1864.3606 104.8754 -212332.2886 17826.0186 0.0000 0.0000 34564.0202 -155500.8163 299.2234 -190064.8365 -155406.2120 300.4891 -97.4509 -62.4487 563895.5587 2.2491 2.1699 PRESSURE: 1122000 212.471 -168.087 -142.674 -168.085 396.364 -75.362 -142.675 -75.3638 174.484 GPRESSURE: 1122000 226.405 -179.665 -104.908 -135.95 423.094 -111.026 -98.7162 -77.4256 240.355 PRESSAVG: 1122000 -0.923194 -0.659867 9.66886 -0.659871 18.2818 -5.74712 9.6689 -5.74715 -4.30709 GPRESSAVG: 1122000 -0.48372 -0.781634 9.68847 -0.620555 18.1856 -5.57771 9.66091 -5.97611 -4.43677 TIMING: 1122000 CPU: 2947.02, 0.00260091/step Wall: 2947.02, 0.00260091/step, 6.41413 hours remaining, 208.656250 MB of memory in use. ENERGY: 1122000 662.1236 1889.2431 1873.7670 99.9926 -213503.3906 18646.3807 0.0000 0.0000 34771.3364 -155560.5473 301.0181 -190331.8837 -155460.1528 300.0189 261.1064 296.6179 560632.3441 4.3505 4.4217 PRESSURE: 1123000 -182.445 5.05239 -112.263 5.05136 139.625 -37.4132 -112.263 -37.4129 161.078 GPRESSURE: 1123000 -165.516 -85.0986 -79.6431 38.177 163.714 -32.3021 -124.851 -89.1766 219.358 PRESSAVG: 1123000 29.1316 -8.529 12.6359 -8.52902 -22.7641 7.77834 12.6359 7.77834 6.25006 GPRESSAVG: 1123000 29.1192 -8.5736 12.1719 -8.77764 -22.852 7.72672 12.5436 8.21101 6.24609 TIMING: 1123000 CPU: 2949.63, 0.00260187/step Wall: 2949.63, 0.00260187/step, 6.41577 hours remaining, 208.656250 MB of memory in use. ENERGY: 1123000 667.7167 1847.5951 1832.7695 104.6406 -213020.8303 18256.7084 0.0000 0.0000 34528.5885 -155782.8116 298.9166 -190311.4000 -155690.9927 299.6057 39.4192 72.5188 560859.2536 4.2058 4.1711 PRESSURE: 1124000 83.4368 124.477 79.808 124.478 -64.3542 189.461 79.8083 189.46 -459.131 GPRESSURE: 1124000 75.0471 108.46 20.9573 115.107 17.2843 212.463 78.2347 147.114 -438.423 PRESSAVG: 1124000 4.70347 10.1512 7.05713 10.1512 -3.14694 16.9768 7.05712 16.9768 -13.1049 GPRESSAVG: 1124000 4.45853 10.4115 7.36744 10.3497 -3.01207 16.905 7.5983 16.9626 -12.8227 TIMING: 1124000 CPU: 2952.22, 0.00259676/step Wall: 2952.22, 0.00259676/step, 6.40245 hours remaining, 208.656250 MB of memory in use. ENERGY: 1124000 684.0070 1893.2382 1867.6472 105.4334 -213003.6308 18067.8610 0.0000 0.0000 34411.4117 -155974.0323 297.9022 -190385.4440 -155874.1450 298.7850 -146.6827 -115.3637 563015.9229 -3.8494 -3.7921 LDB: ============= START OF LOAD BALANCING ============== 2956.37 LDB: ============== END OF LOAD BALANCING =============== 2956.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2956.37 LDB: ============= START OF LOAD BALANCING ============== 2956.63 LDB: Largest compute 5797 load 0.021592 is 17.9% of average load 0.120325 LDB: Average compute 0.001361 is 1.1% of average load 0.120325 LDB: TIME 2956.63 LOAD: AVG 0.120325 MAX 0.174068 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.973 MB LDB: TIME 2956.63 LOAD: AVG 0.120325 MAX 0.174068 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 2956.63 LOAD: AVG 0.120325 MAX 0.174068 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: ============== END OF LOAD BALANCING =============== 2956.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2956.64 PRESSURE: 1125000 -223.202 -132.184 -3.84018 -132.185 -233.591 -80.05 -3.84059 -80.0486 186.685 GPRESSURE: 1125000 -182.446 -118.919 -31.2754 -105.555 -192.255 -45.2421 6.64029 -59.4204 206.339 PRESSAVG: 1125000 2.11976 -25.8589 -2.97884 -25.8589 -8.00467 15.6222 -2.97885 15.6222 25.5077 GPRESSAVG: 1125000 2.37618 -25.8464 -3.18967 -25.8767 -8.05822 15.9809 -2.86134 15.4469 25.28 TIMING: 1125000 CPU: 2954.84, 0.00261761/step Wall: 2954.84, 0.00261761/step, 6.45313 hours remaining, 207.941406 MB of memory in use. ENERGY: 1125000 667.2915 1913.6225 1846.2576 107.5785 -213004.3899 18191.2137 0.0000 0.0000 34469.4490 -155808.9771 298.4047 -190278.4261 -155724.6277 298.8193 -90.0360 -56.1206 560377.3241 6.5409 6.5326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1125000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1125000 WRITING COORDINATES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1126000 16.2633 -97.8724 110.995 -97.8736 -231.893 54.7339 110.993 54.7346 68.6077 GPRESSURE: 1126000 60.234 -42.2599 87.9091 -21.2386 -182.37 -54.1983 -26.1878 160.407 65.9796 PRESSAVG: 1126000 -49.94 7.63172 -13.9422 7.63169 -18.542 -5.61999 -13.9422 -5.61999 73.8482 GPRESSAVG: 1126000 -50.1346 7.34314 -14.0893 7.64415 -18.4231 -5.96242 -14.2629 -5.36047 73.7296 TIMING: 1126000 CPU: 2957.5, 0.00265799/step Wall: 2957.5, 0.00265799/step, 6.55194 hours remaining, 207.941406 MB of memory in use. ENERGY: 1126000 605.0389 1866.3695 1898.1662 119.8121 -212783.3920 18070.0156 0.0000 0.0000 34597.0454 -155626.9443 299.5093 -190223.9897 -155536.1206 299.4795 -49.0073 -18.7189 562160.6208 1.7887 1.7240 PRESSURE: 1127000 -23.9238 -141.669 9.76993 -141.669 31.9273 147.458 9.76916 147.459 -22.4591 GPRESSURE: 1127000 0.984888 -79.318 -10.9535 -207.679 69.1312 77.3757 -80.3565 179.474 10.1138 PRESSAVG: 1127000 -3.4882 -27.4274 1.016 -27.4274 32.2229 6.04716 1.01601 6.04713 -15.2508 GPRESSAVG: 1127000 -3.65213 -26.8237 1.37738 -27.6359 32.2353 5.96706 1.06298 5.7568 -15.1527 TIMING: 1127000 CPU: 2960.1, 0.00260211/step Wall: 2960.1, 0.00260211/step, 6.41348 hours remaining, 207.941406 MB of memory in use. ENERGY: 1127000 654.7755 1819.0380 1858.8356 112.4936 -212950.1630 18160.6929 0.0000 0.0000 34514.1233 -155830.2041 298.7914 -190344.3274 -155742.6985 299.7640 -4.8186 26.7433 561916.8134 4.4946 4.4768 PRESSURE: 1128000 43.7576 -84.1684 16.478 -84.1693 27.5955 -4.1877 16.4775 -4.18768 185.606 GPRESSURE: 1128000 96.1615 -101.376 -53.7259 -63.154 70.1087 -85.754 45.8923 91.3806 181.62 PRESSAVG: 1128000 -28.6922 5.1154 -8.56744 5.11541 16.1343 19.2016 -8.56746 19.2017 12.3159 GPRESSAVG: 1128000 -28.7946 5.0741 -8.74808 5.0864 16.0646 18.9789 -8.51872 19.5849 12.2453 TIMING: 1128000 CPU: 2962.71, 0.00260529/step Wall: 2962.71, 0.00260529/step, 6.42058 hours remaining, 207.941406 MB of memory in use. ENERGY: 1128000 605.1751 1828.0649 1881.4206 95.4906 -212913.0025 18137.4884 0.0000 0.0000 34508.5296 -155856.8333 298.7430 -190365.3629 -155759.4640 298.7117 85.6529 115.9634 562339.2171 -0.0807 -0.1616 LDB: ============= START OF LOAD BALANCING ============== 2966.85 LDB: ============== END OF LOAD BALANCING =============== 2966.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2966.85 LDB: ============= START OF LOAD BALANCING ============== 2967.11 LDB: Largest compute 5797 load 0.019843 is 16.5% of average load 0.120130 LDB: Average compute 0.001358 is 1.1% of average load 0.120130 LDB: TIME 2967.12 LOAD: AVG 0.12013 MAX 0.175957 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.172 MB LDB: TIME 2967.12 LOAD: AVG 0.12013 MAX 0.175957 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: TIME 2967.12 LOAD: AVG 0.12013 MAX 0.175957 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2967.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2967.12 PRESSURE: 1129000 2.15993 -44.0594 -26.37 -44.0589 286.096 -181.822 -26.371 -181.822 -34.6311 GPRESSURE: 1129000 43.9796 -36.9152 45.265 -79.11 320.619 -171.201 -76.1929 -180.114 -10.3859 PRESSAVG: 1129000 -9.65863 9.29717 -24.148 9.29713 17.5115 -3.95186 -24.148 -3.95186 6.68371 GPRESSAVG: 1129000 -9.62903 8.63398 -24.1897 9.60959 17.2544 -4.00356 -24.0961 -3.96606 7.11546 TIMING: 1129000 CPU: 2965.32, 0.0026181/step Wall: 2965.32, 0.0026181/step, 6.45143 hours remaining, 207.996094 MB of memory in use. ENERGY: 1129000 666.2093 1872.6151 1863.7625 92.0602 -213502.5665 18432.7775 0.0000 0.0000 34682.2854 -155892.8565 300.2472 -190575.1419 -155802.1493 298.9984 84.5417 118.0708 561560.1156 4.8455 4.9136 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1130000 WRITING COORDINATES TO RESTART FILE AT STEP 1130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1130000 124.164 118.001 75.1725 118.002 -13.7513 -8.36656 75.1734 -8.36662 -102.124 GPRESSURE: 1130000 185.297 0.993018 116.331 141.143 -12.1152 -16.3637 25.1087 80.7602 -77.6931 PRESSAVG: 1130000 -21.8688 11.6422 -19.9706 11.6423 15.4214 6.2547 -19.9706 6.25465 -11.9594 GPRESSAVG: 1130000 -21.5177 11.9912 -19.8205 11.3486 15.716 6.52807 -20.3117 6.00648 -12.1039 TIMING: 1130000 CPU: 2967.94, 0.00261386/step Wall: 2967.94, 0.00261386/step, 6.44026 hours remaining, 207.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130000 652.3491 1912.3265 1837.0383 103.4457 -213197.8581 18172.4809 0.0000 0.0000 34404.3227 -156115.8948 297.8409 -190520.2175 -156022.6220 298.6339 2.7631 31.8295 561254.3968 -6.1356 -5.9685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1130000 PRESSURE: 1131000 -172.949 191.599 -111.179 191.6 108.844 165.45 -111.18 165.449 35.0791 GPRESSURE: 1131000 -130.845 241.676 -187.836 141.914 149.641 164.404 -85.0808 175.056 51.9749 PRESSAVG: 1131000 5.63996 12.87 -12.2558 12.87 5.06313 12.1548 -12.2558 12.1548 -10.9828 GPRESSAVG: 1131000 5.70901 13.1104 -12.5653 12.692 5.03002 12.307 -11.9291 12.1727 -10.9593 TIMING: 1131000 CPU: 2970.54, 0.0026002/step Wall: 2970.54, 0.0026002/step, 6.40588 hours remaining, 207.996094 MB of memory in use. ENERGY: 1131000 640.8793 1963.8618 1840.3018 101.5445 -213549.6578 18321.5041 0.0000 0.0000 34374.0834 -156307.4828 297.5791 -190681.5662 -156223.5443 297.3842 -9.6754 23.5904 560609.6694 -0.0933 -0.0734 PRESSURE: 1132000 52.0268 63.9218 -71.1404 63.9214 16.2641 -75.516 -71.1409 -75.5166 70.9459 GPRESSURE: 1132000 71.1158 106.743 -29.8049 -77.2702 76.745 -126.138 -51.2515 -23.1931 81.542 PRESSAVG: 1132000 -23.6754 30.9651 -9.82434 30.9651 22.2733 -12.786 -9.82434 -12.786 -2.41146 GPRESSAVG: 1132000 -23.6804 30.8473 -9.1881 31.1932 22.2977 -13.056 -9.72572 -12.8018 -2.29524 TIMING: 1132000 CPU: 2973.14, 0.00259851/step Wall: 2973.14, 0.00259851/step, 6.401 hours remaining, 207.996094 MB of memory in use. ENERGY: 1132000 629.5379 1814.6346 1846.7220 111.7570 -213217.6166 18230.8315 0.0000 0.0000 34510.2928 -156073.8408 298.7583 -190584.1336 -155984.5067 298.1174 46.4123 76.4676 561994.8443 -1.2712 -1.2260 LDB: ============= START OF LOAD BALANCING ============== 2977.28 LDB: ============== END OF LOAD BALANCING =============== 2977.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2977.28 LDB: ============= START OF LOAD BALANCING ============== 2977.54 LDB: Largest compute 5797 load 0.019957 is 16.6% of average load 0.120076 LDB: Average compute 0.001360 is 1.1% of average load 0.120076 LDB: TIME 2977.55 LOAD: AVG 0.120076 MAX 0.174363 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.598 MB LDB: TIME 2977.55 LOAD: AVG 0.120076 MAX 0.174363 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: TIME 2977.55 LOAD: AVG 0.120076 MAX 0.174363 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2977.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2977.55 PRESSURE: 1133000 -27.3645 129.597 -116.245 129.597 187.545 210.482 -116.246 210.48 17.9586 GPRESSURE: 1133000 -5.11964 93.2593 -95.6492 92.9711 213.887 186.694 -91.5167 199.767 63.8293 PRESSAVG: 1133000 -16.0053 -7.38479 3.97649 -7.38483 2.08273 32.3558 3.97648 32.3558 30.9472 GPRESSAVG: 1133000 -15.7793 -7.39254 3.76615 -7.55798 2.23209 32.1633 3.76554 32.5912 30.5069 TIMING: 1133000 CPU: 2975.75, 0.00260873/step Wall: 2975.75, 0.00260873/step, 6.42544 hours remaining, 209.011719 MB of memory in use. ENERGY: 1133000 642.6052 1847.8679 1863.2602 105.8019 -213135.2703 18373.8296 0.0000 0.0000 34373.0470 -155928.8584 297.5701 -190301.9055 -155846.1180 298.1021 59.3798 90.8656 562059.6365 5.6748 5.6532 PRESSURE: 1134000 -93.566 -13.9401 -215.9 -13.9399 -35.9287 -86.5018 -215.9 -86.4998 -215.484 GPRESSURE: 1134000 -73.0898 33.3266 -227.529 -69.2892 33.3465 -158.294 -212.671 -77.2145 -216.501 PRESSAVG: 1134000 -5.4551 -13.2772 -19.2132 -13.2772 -9.81101 13.894 -19.2132 13.894 5.91005 GPRESSAVG: 1134000 -5.46486 -13.1693 -19.5029 -12.8536 -10.0626 13.9976 -19.5129 13.9445 5.97229 TIMING: 1134000 CPU: 2978.35, 0.0026/step Wall: 2978.35, 0.0026/step, 6.40323 hours remaining, 209.214844 MB of memory in use. ENERGY: 1134000 649.0933 1882.5649 1835.0507 109.9717 -212703.4561 17901.9159 0.0000 0.0000 34584.7234 -155740.1362 299.4026 -190324.8596 -155648.3658 298.8161 -114.9931 -85.4148 561936.0970 -3.1187 -3.1851 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1135000 WRITING COORDINATES TO RESTART FILE AT STEP 1135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1135000 -83.5391 -82.0363 66.9261 -82.0346 -158.811 -42.2057 66.926 -42.2073 -69.3818 GPRESSURE: 1135000 -113.271 -85.2024 -7.42843 -38.2072 -87.1695 -59.5564 42.2544 29.7516 -24.0098 PRESSAVG: 1135000 12.8066 14.8323 -15.9768 14.8323 -18.9275 -7.72529 -15.9768 -7.72531 10.2436 GPRESSAVG: 1135000 12.6531 14.8446 -15.7381 14.9455 -18.7687 -7.99816 -15.9281 -8.01189 10.0811 TIMING: 1135000 CPU: 2980.99, 0.00264287/step Wall: 2980.99, 0.00264287/step, 6.50806 hours remaining, 209.214844 MB of memory in use. ENERGY: 1135000 610.9908 1854.8296 1876.1474 106.6327 -212519.4241 17943.3696 0.0000 0.0000 34506.1405 -155621.3136 298.7223 -190127.4541 -155531.3648 299.6840 -103.9105 -74.8166 564032.7439 1.3742 1.3218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1135000 WRITING VELOCITIES TO RESTART FILE AT STEP 1135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1136000 402.054 121.599 -20.5837 121.599 122.255 6.58758 -20.5845 6.58729 185.054 GPRESSURE: 1136000 421.077 144.761 -37.2136 113.407 181.887 42.638 2.62068 15.0983 201.296 PRESSAVG: 1136000 37.4557 -14.0422 -11.3486 -14.0422 -48.4305 -3.20561 -11.3486 -3.20561 14.5475 GPRESSAVG: 1136000 37.4481 -14.3105 -11.6068 -14.0897 -48.5797 -2.86021 -11.1526 -2.93489 14.4853 TIMING: 1136000 CPU: 2983.59, 0.00260439/step Wall: 2983.59, 0.00260439/step, 6.41258 hours remaining, 209.214844 MB of memory in use. ENERGY: 1136000 620.0790 1931.9108 1844.7024 116.9809 -213236.8728 18470.6648 0.0000 0.0000 34527.8118 -155724.7231 298.9099 -190252.5349 -155627.6941 299.4890 236.4543 268.0867 561736.0334 1.1909 1.1179 LDB: ============= START OF LOAD BALANCING ============== 2987.74 LDB: ============== END OF LOAD BALANCING =============== 2987.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2987.74 LDB: ============= START OF LOAD BALANCING ============== 2988 LDB: Largest compute 5797 load 0.020513 is 17.1% of average load 0.120152 LDB: Average compute 0.001358 is 1.1% of average load 0.120152 LDB: TIME 2988 LOAD: AVG 0.120152 MAX 0.175832 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.504 MB LDB: TIME 2988 LOAD: AVG 0.120152 MAX 0.175832 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.574 MB LDB: TIME 2988 LOAD: AVG 0.120152 MAX 0.175832 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.574 MB LDB: ============== END OF LOAD BALANCING =============== 2988 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2988.01 PRESSURE: 1137000 13.1517 60.2865 -61.1038 60.2864 -166.58 106.51 -61.1033 106.509 -145.391 GPRESSURE: 1137000 -2.19585 41.5965 -27.6655 84.2421 -159.089 185.179 -134.157 26.5679 -38.6526 PRESSAVG: 1137000 -1.8228 6.54665 -40.6051 6.54663 18.8298 -10.6035 -40.6051 -10.6036 -6.17338 GPRESSAVG: 1137000 -1.92845 7.01203 -40.4434 6.40781 18.9611 -10.6353 -40.706 -11.0117 -6.19342 TIMING: 1137000 CPU: 2986.2, 0.00261073/step Wall: 2986.2, 0.00261073/step, 6.42747 hours remaining, 207.800781 MB of memory in use. ENERGY: 1137000 612.7894 1923.2787 1871.1649 107.4160 -213175.0587 18090.7316 0.0000 0.0000 34591.0089 -155978.6691 299.4570 -190569.6780 -155881.1398 298.4927 -99.6065 -66.6457 561687.3119 3.6112 3.6131 PRESSURE: 1138000 -160.183 39.6344 88.3889 39.6329 -98.7139 42.614 88.3897 42.6135 -219.269 GPRESSURE: 1138000 -139.769 103.601 41.1513 -16.4564 -59.3309 39.0015 85.6414 13.0968 -187.221 PRESSAVG: 1138000 13.3504 1.51036 -7.83953 1.51035 -7.62019 3.32367 -7.83954 3.32371 5.39724 GPRESSAVG: 1138000 13.563 1.03722 -7.69375 1.61814 -7.6095 3.02685 -7.90024 3.0705 5.37616 TIMING: 1138000 CPU: 2988.8, 0.00259325/step Wall: 2988.8, 0.00259325/step, 6.38372 hours remaining, 207.800781 MB of memory in use. ENERGY: 1138000 660.9953 1889.5744 1811.5309 117.4071 -212718.5928 17936.1524 0.0000 0.0000 34624.2877 -155678.6450 299.7451 -190302.9327 -155577.5272 299.0277 -159.3886 -128.7735 562019.5676 3.7091 3.7765 PRESSURE: 1139000 -52.2119 100.463 -173.44 100.462 0.973022 11.0311 -173.439 11.0315 -48.1472 GPRESSURE: 1139000 -28.3535 123.858 -76.9107 124.304 60.4365 -19.3895 -114.105 -10.1909 -32.2793 PRESSAVG: 1139000 -22.8381 10.7016 43.7468 10.7016 26.9722 -8.01753 43.7468 -8.01756 -15.4135 GPRESSAVG: 1139000 -23.2001 11.4282 43.9887 10.154 27.1252 -7.79276 43.4013 -7.9867 -15.3304 TIMING: 1139000 CPU: 2991.39, 0.00259138/step Wall: 2991.39, 0.00259138/step, 6.37839 hours remaining, 207.800781 MB of memory in use. ENERGY: 1139000 626.9518 1895.0430 1838.1744 117.0477 -212951.2493 18174.7758 0.0000 0.0000 34731.6487 -155567.6078 300.6746 -190299.2566 -155470.8454 299.3930 -33.1287 -0.0654 563039.2937 -3.7598 -3.8018 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1140000 WRITING COORDINATES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1140000 157.57 79.8872 61.1115 79.8866 22.4777 -114.72 61.1111 -114.72 -5.76593 GPRESSURE: 1140000 237.825 104.407 52.4811 48.3995 45.7765 -22.401 66.0182 -193.37 -14.388 PRESSAVG: 1140000 0.271978 -10.3915 -8.87702 -10.3915 -0.166955 -12.2053 -8.87699 -12.2054 -11.9031 GPRESSAVG: 1140000 0.400404 -10.8697 -9.13962 -10.0326 -0.347483 -12.2253 -8.507 -12.4398 -12.0194 TIMING: 1140000 CPU: 2994, 0.00261537/step Wall: 2994, 0.00261537/step, 6.43672 hours remaining, 207.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140000 639.4615 1880.7254 1832.2736 102.9668 -212804.3078 18170.9527 0.0000 0.0000 34798.2034 -155379.7244 301.2507 -190177.9279 -155280.6454 300.0725 58.0938 89.7377 563504.8352 -3.9327 -3.9888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1140000 WRITING VELOCITIES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2998.15 LDB: ============== END OF LOAD BALANCING =============== 2998.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2998.15 LDB: ============= START OF LOAD BALANCING ============== 2998.41 LDB: Largest compute 5797 load 0.020381 is 17.0% of average load 0.120209 LDB: Average compute 0.001356 is 1.1% of average load 0.120209 LDB: TIME 2998.42 LOAD: AVG 0.120209 MAX 0.173018 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.281 MB LDB: TIME 2998.42 LOAD: AVG 0.120209 MAX 0.173018 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: TIME 2998.42 LOAD: AVG 0.120209 MAX 0.173018 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: ============== END OF LOAD BALANCING =============== 2998.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2998.43 PRESSURE: 1141000 -288.175 -31.2072 -131.386 -31.2062 -15.3966 -23.4665 -131.386 -23.4662 -133.537 GPRESSURE: 1141000 -234.741 58.2043 -185.977 -9.81669 -4.01728 -34.3087 -82.8215 -96.0396 -107.919 PRESSAVG: 1141000 6.14006 5.76686 -14.2676 5.76683 25.6229 -7.11119 -14.2676 -7.11115 -31.3716 GPRESSAVG: 1141000 5.87798 5.85067 -14.4064 5.47513 25.7945 -7.21493 -14.5968 -6.82872 -31.1654 TIMING: 1141000 CPU: 2996.62, 0.00261479/step Wall: 2996.62, 0.00261479/step, 6.43457 hours remaining, 208.246094 MB of memory in use. ENERGY: 1141000 613.0166 1900.4186 1854.7283 118.4022 -212663.1955 17917.5395 0.0000 0.0000 34697.2673 -155561.8229 300.3769 -190259.0903 -155465.6210 299.9481 -145.7029 -115.5590 562695.5522 0.1305 0.1690 PRESSURE: 1142000 -132.572 86.1924 -82.4571 86.1931 -87.0198 -142.789 -82.4562 -142.788 38.302 GPRESSURE: 1142000 -121.16 149.674 -89.8418 28.7914 18.0657 20.2588 -45.5405 -145.679 21.8132 PRESSAVG: 1142000 17.9939 -18.8757 -15.4237 -18.8757 3.9731 9.20028 -15.4237 9.20031 -10.8885 GPRESSAVG: 1142000 18.0903 -19.5088 -15.2086 -18.6088 3.75131 8.96167 -15.3524 9.50609 -10.6674 TIMING: 1142000 CPU: 2999.21, 0.00259006/step Wall: 2999.21, 0.00259006/step, 6.37299 hours remaining, 208.246094 MB of memory in use. ENERGY: 1142000 623.1794 1900.9641 1851.3530 106.1395 -213055.8750 18159.0094 0.0000 0.0000 34701.2866 -155713.9431 300.4117 -190415.2297 -155620.9388 299.4721 -60.4300 -27.0937 563854.8676 3.6928 3.7247 PRESSURE: 1143000 34.865 24.773 -69.2247 24.7723 -243.786 202.483 -69.2244 202.482 -55.0442 GPRESSURE: 1143000 52.7162 32.9345 -86.7917 14.0563 -180.862 147.261 -39.6609 216.927 -36.9216 PRESSAVG: 1143000 9.2048 -3.10632 -25.7045 -3.10631 -1.83485 10.3275 -25.7045 10.3275 -10.9732 GPRESSAVG: 1143000 9.27891 -2.5832 -25.641 -3.309 -1.70012 10.2957 -25.4588 10.23 -11.0025 TIMING: 1143000 CPU: 3001.8, 0.00259326/step Wall: 3001.8, 0.00259326/step, 6.38014 hours remaining, 208.246094 MB of memory in use. ENERGY: 1143000 648.5325 1898.3801 1862.6049 94.3759 -213115.4863 17890.4126 0.0000 0.0000 34755.0801 -155966.1002 300.8774 -190721.1803 -155869.2652 298.7788 -87.9885 -55.0226 560546.2008 -1.2011 -1.1412 PRESSURE: 1144000 24.5512 85.0065 -88.4732 85.0056 -17.8748 124.152 -88.4728 124.152 9.11117 GPRESSURE: 1144000 50.4671 82.673 14.5729 33.4696 14.8192 111.763 -132.663 89.644 48.1296 PRESSAVG: 1144000 -1.98827 -1.21291 4.6434 -1.21288 20.9077 10.8255 4.64336 10.8255 -26.0182 GPRESSAVG: 1144000 -1.95927 -1.17205 4.67672 -1.43598 20.7977 10.4858 4.97118 11.2188 -26.1247 TIMING: 1144000 CPU: 3004.41, 0.00260457/step Wall: 3004.41, 0.00260457/step, 6.40723 hours remaining, 208.246094 MB of memory in use. ENERGY: 1144000 632.4104 1836.4731 1868.4586 116.6874 -213322.9444 18444.9558 0.0000 0.0000 34481.7006 -155942.2585 298.5107 -190423.9591 -155847.0885 298.3576 5.2625 37.8053 562779.9124 -2.3663 -2.4288 LDB: ============= START OF LOAD BALANCING ============== 3008.55 LDB: ============== END OF LOAD BALANCING =============== 3008.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3008.55 LDB: ============= START OF LOAD BALANCING ============== 3008.81 LDB: Largest compute 5797 load 0.021594 is 18.0% of average load 0.120149 LDB: Average compute 0.001360 is 1.1% of average load 0.120149 LDB: TIME 3008.82 LOAD: AVG 0.120149 MAX 0.176243 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.918 MB LDB: TIME 3008.82 LOAD: AVG 0.120149 MAX 0.176243 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.918 MB LDB: TIME 3008.82 LOAD: AVG 0.120149 MAX 0.176243 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3008.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3008.82 PRESSURE: 1145000 -65.8268 289.251 -170.435 289.251 62.9977 134.617 -170.436 134.615 18.713 GPRESSURE: 1145000 -29.0582 251.835 -154.488 308.304 75.7029 121.47 -97.2908 140.981 85.2101 PRESSAVG: 1145000 -7.37675 36.1185 14.8903 36.1185 5.3556 -5.78359 14.8903 -5.78361 6.39346 GPRESSAVG: 1145000 -7.20306 35.656 15.107 36.7347 5.20268 -5.02234 14.4706 -6.00354 6.34699 TIMING: 1145000 CPU: 3007.02, 0.00261286/step Wall: 3007.02, 0.00261286/step, 6.42691 hours remaining, 209.222656 MB of memory in use. ENERGY: 1145000 645.6914 1904.5036 1872.1888 99.0659 -212886.6506 18119.4803 0.0000 0.0000 34674.6495 -155571.0710 300.1811 -190245.7205 -155476.5046 298.9923 5.2946 43.9516 562218.7325 1.4574 1.4489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1145000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1145000 WRITING COORDINATES TO RESTART FILE AT STEP 1145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1146000 -45.13 -170.512 -16.9365 -170.512 -221.337 28.2212 -16.9374 28.2195 -297.304 GPRESSURE: 1146000 -71.1423 -221.555 -122.843 -114.942 -142.2 -17.8831 -31.7752 68.2964 -242.694 PRESSAVG: 1146000 24.7022 -0.468767 5.89502 -0.468741 10.9737 15.94 5.89504 15.94 -25.1959 GPRESSAVG: 1146000 24.7041 -0.809326 5.60134 -0.826019 11.1918 15.7819 6.57464 15.5413 -25.2822 TIMING: 1146000 CPU: 3009.63, 0.00261304/step Wall: 3009.63, 0.00261304/step, 6.42663 hours remaining, 209.222656 MB of memory in use. ENERGY: 1146000 643.6421 1880.9019 1840.0134 96.1590 -212787.1720 17862.2736 0.0000 0.0000 34722.8310 -155741.3510 300.5982 -190464.1820 -155648.2753 299.3548 -187.9237 -152.0123 562571.1938 3.4933 3.5379 PRESSURE: 1147000 -85.7333 -109.707 105.612 -109.707 -143.15 79.186 105.612 79.1861 -35.1886 GPRESSURE: 1147000 -42.1354 -107.453 151.001 -149.343 -113.985 109.051 1.72433 75.0394 -9.68319 PRESSAVG: 1147000 3.88246 -0.462333 -13.8375 -0.462305 -22.6901 0.7096 -13.8375 0.709623 14.6533 GPRESSAVG: 1147000 3.74848 0.0587785 -13.8816 -0.268838 -22.6109 0.766229 -14.136 1.11856 14.448 TIMING: 1147000 CPU: 3012.23, 0.00259355/step Wall: 3012.23, 0.00259355/step, 6.37797 hours remaining, 209.222656 MB of memory in use. ENERGY: 1147000 657.7923 1809.9413 1892.5438 106.9146 -212912.9983 18116.9671 0.0000 0.0000 34559.1863 -155769.6529 299.1815 -190328.8392 -155677.0762 298.8708 -88.0241 -55.2677 563453.5793 -1.3848 -1.4715 PRESSURE: 1148000 73.5525 -127.536 174.479 -127.536 -72.3648 7.95725 174.478 7.95678 -7.88143 GPRESSURE: 1148000 147.513 -107.082 105.566 -170.627 -49.5445 -58.9583 194.931 51.0129 -10.7092 PRESSAVG: 1148000 17.7423 -1.96203 16.2709 -1.96203 -21.0804 -40.2756 16.2709 -40.2756 8.35373 GPRESSAVG: 1148000 17.9168 -1.84913 16.1519 -2.21896 -21.3209 -40.6644 16.2855 -40.5189 8.34477 TIMING: 1148000 CPU: 3014.82, 0.00259421/step Wall: 3014.82, 0.00259421/step, 6.37888 hours remaining, 209.222656 MB of memory in use. ENERGY: 1148000 615.7878 1887.3706 1879.0823 113.2794 -212872.4666 18069.9687 0.0000 0.0000 34730.4335 -155576.5444 300.6640 -190306.9779 -155487.0977 299.1325 -2.2312 29.0863 561759.0326 1.6719 1.6469 LDB: ============= START OF LOAD BALANCING ============== 3018.96 LDB: ============== END OF LOAD BALANCING =============== 3018.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3018.96 LDB: ============= START OF LOAD BALANCING ============== 3019.22 LDB: Largest compute 5797 load 0.021512 is 17.9% of average load 0.120125 LDB: Average compute 0.001361 is 1.1% of average load 0.120125 LDB: TIME 3019.23 LOAD: AVG 0.120125 MAX 0.171976 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.766 MB LDB: TIME 3019.23 LOAD: AVG 0.120125 MAX 0.171976 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: TIME 3019.23 LOAD: AVG 0.120125 MAX 0.171976 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3019.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3019.23 PRESSURE: 1149000 -96.0931 -149.574 -159.376 -149.574 -180.921 -52.7744 -159.376 -52.7741 -119.517 GPRESSURE: 1149000 -64.1293 -130.22 -176.6 -194.811 -110.458 -80.0275 -88.7547 -22.9783 -131.778 PRESSAVG: 1149000 50.3397 -23.6418 3.6532 -23.6418 -8.87505 2.1929 3.65323 2.19293 -29.1599 GPRESSAVG: 1149000 50.266 -23.8804 3.48244 -23.991 -8.76585 2.13786 3.99259 2.71825 -29.1954 TIMING: 1149000 CPU: 3017.42, 0.00260339/step Wall: 3017.42, 0.00260339/step, 6.40071 hours remaining, 207.230469 MB of memory in use. ENERGY: 1149000 640.6267 1946.4668 1849.9220 106.6221 -212346.6868 17793.0989 0.0000 0.0000 34713.3329 -155296.6175 300.5160 -190009.9503 -155199.6642 299.6894 -132.1770 -102.1217 563530.5176 4.1016 4.1016 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1150000 WRITING COORDINATES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1150000 -167.723 -37.0857 -21.2033 -37.0843 -229.896 127.963 -21.2042 127.962 91.029 GPRESSURE: 1150000 -162.579 -91.6084 -102.188 42.4872 -173.461 12.5143 -37.454 173.407 146.626 PRESSAVG: 1150000 0.781553 2.07692 0.454242 2.07691 20.9718 -29.6218 0.454231 -29.6218 -20.524 GPRESSAVG: 1150000 0.701964 1.78335 0.762606 2.38197 20.8616 -29.3735 0.405715 -29.9497 -20.3602 TIMING: 1150000 CPU: 3021.02, 0.0035958/step Wall: 3021.02, 0.0035958/step, 8.83968 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150000 661.9459 1867.7827 1845.2279 106.7624 -212059.8590 17926.9859 0.0000 0.0000 34577.9719 -155073.1824 299.3442 -189651.1543 -154978.3772 301.0203 -102.1964 -63.1380 562633.7801 0.4098 0.4011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1150000 WRITING VELOCITIES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1151000 118.024 -179.021 40.1085 -179.02 91.8356 -33.5268 40.1076 -33.5257 364.324 GPRESSURE: 1151000 171.094 -172.856 23.1591 -98.4727 129.807 -41.9401 35.9946 -35.4291 376.748 PRESSAVG: 1151000 -22.9336 25.0119 -2.37236 25.0119 23.0388 -8.31403 -2.37231 -8.31401 -16.4393 GPRESSAVG: 1151000 -22.9449 24.9523 -2.28599 24.6845 23.2226 -8.26035 -2.63396 -8.21401 -16.5383 TIMING: 1151000 CPU: 3023.63, 0.00261469/step Wall: 3023.63, 0.00261469/step, 6.42706 hours remaining, 207.230469 MB of memory in use. ENERGY: 1151000 629.3907 1783.2120 1875.3886 94.9608 -213049.9514 18262.9453 0.0000 0.0000 34763.3657 -155640.6884 300.9491 -190404.0541 -155552.2154 300.0575 191.3945 225.8827 560709.6322 -5.4447 -5.4202 PRESSURE: 1152000 64.7898 -39.3827 -156.234 -39.3836 -39.1924 15.0395 -156.234 15.0398 93.5989 GPRESSURE: 1152000 118.127 14.4372 -223.987 6.93628 49.0875 -12.5687 -191.7 51.4804 52.3857 PRESSAVG: 1152000 22.1153 -9.9287 -8.93208 -9.92872 -19.4223 -29.577 -8.93211 -29.577 -4.56758 GPRESSAVG: 1152000 22.1878 -9.68961 -8.95049 -9.80112 -19.7157 -29.628 -8.83276 -29.5748 -4.43053 TIMING: 1152000 CPU: 3026.24, 0.00260338/step Wall: 3026.24, 0.00260338/step, 6.39852 hours remaining, 207.230469 MB of memory in use. ENERGY: 1152000 625.4801 1816.7475 1876.2998 104.7113 -212931.1875 18178.8106 0.0000 0.0000 34549.4059 -155779.7321 299.0969 -190329.1381 -155680.5626 299.2605 39.7321 73.1999 563132.4858 -0.6248 -0.6528 LDB: ============= START OF LOAD BALANCING ============== 3030.38 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3030.38 LDB: =============== DONE WITH MIGRATION ================ 3030.38 LDB: ============= START OF LOAD BALANCING ============== 3030.64 LDB: Largest compute 5797 load 0.020121 is 16.8% of average load 0.120086 LDB: Average compute 0.001357 is 1.1% of average load 0.120086 LDB: TIME 3030.65 LOAD: AVG 0.120086 MAX 0.175479 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.285 MB LDB: TIME 3030.65 LOAD: AVG 0.120086 MAX 0.175479 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: TIME 3030.65 LOAD: AVG 0.120086 MAX 0.175479 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: ============== END OF LOAD BALANCING =============== 3030.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3030.65 PRESSURE: 1153000 69.1785 -31.4439 -44.7853 -31.4434 -249.417 -13.3255 -44.7849 -13.3246 -123.036 GPRESSURE: 1153000 68.8849 67.7537 -9.30385 -85.5076 -216.482 -67.8284 -76.5802 15.0934 -60.8941 PRESSAVG: 1153000 -10.9207 -20.3146 10.5987 -20.3146 17.7058 21.3194 10.5987 21.3194 -6.223 GPRESSAVG: 1153000 -10.9909 -20.2127 10.2793 -20.2933 17.727 21.4971 10.366 21.2899 -6.29807 TIMING: 1153000 CPU: 3028.85, 0.00261135/step Wall: 3028.85, 0.00261135/step, 6.4174 hours remaining, 208.710938 MB of memory in use. ENERGY: 1153000 652.1239 1817.3011 1864.5950 105.4465 -212631.0310 17897.0615 0.0000 0.0000 34457.0872 -155837.4158 298.2977 -190294.5030 -155740.2659 299.5300 -101.0915 -69.4970 562308.0256 0.1874 0.1460 PRESSURE: 1154000 103.913 9.42647 37.8 9.42614 -171.473 25.8674 37.7996 25.8676 -60.7466 GPRESSURE: 1154000 107.582 53.2278 12.9696 25.8274 -101.349 25.9009 -2.01312 89.0412 -38.8544 PRESSAVG: 1154000 -24.8905 22.0125 2.91797 22.0125 13.7256 1.77679 2.91795 1.77677 9.14991 GPRESSAVG: 1154000 -24.7319 22.222 2.67841 21.9953 13.7025 1.49998 3.42665 2.14708 8.9753 TIMING: 1154000 CPU: 3031.45, 0.00260028/step Wall: 3031.45, 0.00260028/step, 6.38946 hours remaining, 208.710938 MB of memory in use. ENERGY: 1154000 614.5267 1903.7498 1856.6684 91.9948 -213232.0879 18251.7028 0.0000 0.0000 34371.4620 -156141.9835 297.5564 -190513.4455 -156042.4867 298.6113 -42.7688 -10.8740 561370.1409 -0.6717 -0.6847 PRESSURE: 1155000 135.164 138.336 35.4289 138.335 -75.5751 -125.686 35.4292 -125.685 188.957 GPRESSURE: 1155000 158.274 135.56 58.1207 110.284 -41.9608 -130.475 146.886 -148.94 223.457 PRESSAVG: 1155000 23.9718 -20.4616 -16.0375 -20.4616 -25.3596 -4.57557 -16.0375 -4.57555 10.1448 GPRESSAVG: 1155000 23.5794 -20.7371 -16.0468 -20.6477 -25.0692 -4.48175 -16.0521 -4.79399 10.2822 TIMING: 1155000 CPU: 3034.05, 0.00260262/step Wall: 3034.05, 0.00260262/step, 6.3945 hours remaining, 208.710938 MB of memory in use. ENERGY: 1155000 612.0603 1914.1801 1873.0403 94.8113 -213284.9889 18318.8257 0.0000 0.0000 34461.3888 -156010.6825 298.3349 -190472.0713 -155917.5904 298.8758 82.8486 113.2569 563538.7016 2.9190 2.9308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1155000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1155000 WRITING COORDINATES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1156000 -36.0006 71.0522 -39.0913 71.0518 -162.208 51.9787 -39.0909 51.9797 108.975 GPRESSURE: 1156000 0.72885 23.4571 61.4606 93.792 -97.469 24.0607 -94.5249 109.184 118.598 PRESSAVG: 1156000 -15.2239 -15.0296 12.633 -15.0296 17.0795 -15.1132 12.633 -15.1132 -12.6494 GPRESSAVG: 1156000 -14.985 -15.1492 12.9621 -14.7738 17.1461 -15.1241 12.2735 -15.5379 -12.8276 TIMING: 1156000 CPU: 3036.68, 0.00263329/step Wall: 3036.68, 0.00263329/step, 6.46912 hours remaining, 208.710938 MB of memory in use. ENERGY: 1156000 632.8836 1866.6411 1857.7143 114.4549 -213097.5221 18136.0589 0.0000 0.0000 34550.5335 -155939.2357 299.1066 -190489.7693 -155839.4670 298.5356 -29.7444 7.2859 561326.2017 -3.5979 -3.5555 LDB: ============= START OF LOAD BALANCING ============== 3040.82 LDB: ============== END OF LOAD BALANCING =============== 3040.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3040.83 LDB: ============= START OF LOAD BALANCING ============== 3041.09 LDB: Largest compute 5797 load 0.019043 is 15.8% of average load 0.120223 LDB: Average compute 0.001355 is 1.1% of average load 0.120223 LDB: TIME 3041.09 LOAD: AVG 0.120223 MAX 0.172658 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.422 MB LDB: TIME 3041.09 LOAD: AVG 0.120223 MAX 0.172658 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: TIME 3041.09 LOAD: AVG 0.120223 MAX 0.172658 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3041.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3041.1 PRESSURE: 1157000 -254.485 48.8098 89.4158 48.8105 -165.249 -102.47 89.4162 -102.469 -312.236 GPRESSURE: 1157000 -224.575 56.7207 129.926 73.4545 -121.779 -73.7628 89.4763 -50.3267 -281.491 PRESSAVG: 1157000 11.42 -4.33306 -35.2844 -4.33307 -24.8584 -8.13227 -35.2844 -8.1323 22.8975 GPRESSAVG: 1157000 11.6874 -3.94169 -35.3995 -5.12237 -25.1905 -7.9222 -35.1941 -7.77414 23.0393 TIMING: 1157000 CPU: 3039.29, 0.00260282/step Wall: 3039.29, 0.00260282/step, 6.39353 hours remaining, 209.089844 MB of memory in use. ENERGY: 1157000 642.0380 1881.3252 1865.6609 114.8521 -212847.1071 17729.7616 0.0000 0.0000 34568.5399 -156044.9295 299.2625 -190613.4694 -155951.1194 298.3611 -243.9899 -209.2817 561491.2591 3.1531 3.1787 PRESSURE: 1158000 -420.836 -24.0979 -40.5401 -24.0969 -211.855 107.055 -40.5414 107.054 -166.153 GPRESSURE: 1158000 -371.609 -36.3213 70.7465 -69.0577 -184.391 13.0416 -61.8917 77.259 -142.228 PRESSAVG: 1158000 25.2513 5.93627 17.3215 5.93629 -5.06119 8.93563 17.3215 8.93562 -28.8291 GPRESSAVG: 1158000 24.8666 5.98436 17.5606 5.91778 -4.59683 9.35847 17.37 8.65235 -28.8322 TIMING: 1158000 CPU: 3041.88, 0.00259472/step Wall: 3041.88, 0.00259472/step, 6.37292 hours remaining, 209.292969 MB of memory in use. ENERGY: 1158000 632.6804 1876.2521 1855.5697 108.5043 -212839.1419 17717.4575 0.0000 0.0000 34770.0881 -155878.5898 301.0073 -190648.6779 -155778.5516 298.5007 -266.2814 -232.7426 562268.9113 -2.8796 -2.8541 PRESSURE: 1159000 -243.734 -48.1737 100.606 -48.1725 53.8848 -42.7566 100.606 -42.756 -222.586 GPRESSURE: 1159000 -164.301 -8.59121 99.5556 29.8018 34.1729 -25.6934 42.1474 -25.4146 -165.87 PRESSAVG: 1159000 -19.7399 22.1176 -0.781296 22.1177 54.1981 -17.0307 -0.781299 -17.0307 -29.5932 GPRESSAVG: 1159000 -19.6271 22.3864 -0.951712 22.0696 54.053 -16.908 -1.0993 -16.9258 -29.413 TIMING: 1159000 CPU: 3044.47, 0.00259189/step Wall: 3044.47, 0.00259189/step, 6.36525 hours remaining, 209.292969 MB of memory in use. ENERGY: 1159000 635.9546 1834.5138 1874.8106 121.9391 -213049.2679 18058.2779 0.0000 0.0000 34557.7447 -155966.0272 299.1691 -190523.7719 -155871.7489 298.4391 -137.4783 -98.6662 562671.7974 1.6217 1.6710 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1160000 WRITING COORDINATES TO RESTART FILE AT STEP 1160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1160000 -294.485 36.4393 20.0997 36.439 -298.116 -31.0435 20.0994 -31.0433 -53.414 GPRESSURE: 1160000 -265.344 54.8797 39.7181 72.7272 -265.191 -112.219 -19.6749 58.8822 -26.5557 PRESSAVG: 1160000 -22.9931 -22.4712 15.2193 -22.4712 -16.6538 3.91495 15.2192 3.9149 32.9537 GPRESSAVG: 1160000 -23.2406 -21.9658 15.223 -22.754 -16.6068 2.87443 15.5181 4.07911 33.0328 TIMING: 1160000 CPU: 3047.09, 0.00261433/step Wall: 3047.09, 0.00261433/step, 6.41963 hours remaining, 209.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160000 637.2206 1859.8993 1859.5548 107.7835 -212782.9006 17817.4666 0.0000 0.0000 34654.8034 -155846.1724 300.0093 -190500.9757 -155750.2391 298.9503 -215.3382 -185.6967 561166.1838 -2.2311 -2.2715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1160000 LDB: ============= START OF LOAD BALANCING ============== 3051.23 LDB: ============== END OF LOAD BALANCING =============== 3051.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3051.24 LDB: ============= START OF LOAD BALANCING ============== 3051.5 LDB: Largest compute 5797 load 0.018163 is 15.1% of average load 0.120382 LDB: Average compute 0.001353 is 1.1% of average load 0.120382 LDB: TIME 3051.5 LOAD: AVG 0.120382 MAX 0.176433 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 3051.5 LOAD: AVG 0.120382 MAX 0.176433 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 3051.5 LOAD: AVG 0.120382 MAX 0.176433 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: ============== END OF LOAD BALANCING =============== 3051.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3051.51 PRESSURE: 1161000 -187.608 -34.4538 -52.0579 -34.4542 -94.3279 41.4413 -52.0594 41.4406 221.855 GPRESSURE: 1161000 -128.236 0.217855 -118.831 -8.38818 -40.0261 32.3219 -20.8233 31.5176 204.871 PRESSAVG: 1161000 -8.79114 6.57269 29.2704 6.57271 -35.3459 -7.27187 29.2704 -7.27186 33.4823 GPRESSAVG: 1161000 -8.55385 6.30249 28.7284 6.87271 -35.0181 -6.36544 28.7697 -6.94839 33.2961 TIMING: 1161000 CPU: 3049.71, 0.00262051/step Wall: 3049.71, 0.00262051/step, 6.43409 hours remaining, 207.488281 MB of memory in use. ENERGY: 1161000 631.7981 1867.7715 1867.1728 104.2862 -212737.9218 18216.1786 0.0000 0.0000 34540.4437 -155510.2710 299.0193 -190050.7147 -155419.2784 299.5965 -20.0271 12.2029 562223.8785 -3.5516 -3.4253 PRESSURE: 1162000 -101.276 -36.8319 -75.9691 -36.8319 -173.012 108.799 -75.9693 108.798 -251.949 GPRESSURE: 1162000 -64.6654 43.1902 20.6119 -42.6752 -192.576 143.817 -163.92 111.456 -175.656 PRESSAVG: 1162000 -6.62918 -6.35896 -0.629655 -6.35899 -34.0714 -3.22415 -0.629641 -3.22415 49.5655 GPRESSAVG: 1162000 -6.49065 -6.65951 -0.583832 -6.67603 -33.9836 -3.67182 -0.48997 -3.87344 49.5322 TIMING: 1162000 CPU: 3052.3, 0.00259466/step Wall: 3052.3, 0.00259466/step, 6.36989 hours remaining, 207.488281 MB of memory in use. ENERGY: 1162000 620.0203 1894.3604 1830.8301 96.0173 -212362.5584 17733.4436 0.0000 0.0000 34540.1461 -155647.7407 299.0167 -190187.8868 -155546.2517 299.1362 -175.4123 -144.2992 562656.3545 2.9550 3.0193 PRESSURE: 1163000 -42.5189 -107.271 19.9627 -107.271 -233.221 -20.7714 19.9628 -20.7727 -154.851 GPRESSURE: 1163000 5.49432 -120.433 -9.95937 -116.316 -179.55 15.6789 76.5995 -3.99353 -154.295 PRESSAVG: 1163000 -25.2562 -16.5201 -27.6172 -16.5201 6.01023 -14.557 -27.6172 -14.5569 25.1924 GPRESSAVG: 1163000 -25.1462 -16.5815 -27.1462 -16.3104 5.95084 -14.6677 -28.0369 -14.6986 24.9832 TIMING: 1163000 CPU: 3054.89, 0.00259065/step Wall: 3054.89, 0.00259065/step, 6.35934 hours remaining, 207.488281 MB of memory in use. ENERGY: 1163000 640.7121 1813.6671 1893.8020 108.7081 -212406.5072 17792.0549 0.0000 0.0000 34543.5335 -155614.0295 299.0460 -190157.5629 -155516.7303 299.3988 -143.5303 -109.4501 561881.5720 1.9822 1.9293 PRESSURE: 1164000 -143.565 122.252 -112.022 122.253 -7.25417 -101.833 -112.021 -101.832 -147.525 GPRESSURE: 1164000 -129.952 119.98 -171.956 183.425 1.40235 -128.582 -17.8111 -109.127 -72.5107 PRESSAVG: 1164000 -11.1351 -13.6739 -12.9904 -13.6739 4.83814 11.235 -12.9904 11.2349 25.3658 GPRESSAVG: 1164000 -11.1824 -13.945 -13.2861 -13.2736 5.09156 11.1317 -12.6498 11.5983 25.498 TIMING: 1164000 CPU: 3057.47, 0.00257916/step Wall: 3057.47, 0.00257916/step, 6.3304 hours remaining, 207.488281 MB of memory in use. ENERGY: 1164000 652.6103 1841.5533 1857.2811 103.6348 -212778.4927 18050.5452 0.0000 0.0000 34417.0741 -155855.7938 297.9513 -190272.8679 -155769.8410 299.1569 -99.4480 -67.0202 561234.5130 6.3563 6.4691 LDB: ============= START OF LOAD BALANCING ============== 3061.61 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3061.61 LDB: =============== DONE WITH MIGRATION ================ 3061.61 LDB: ============= START OF LOAD BALANCING ============== 3061.87 LDB: Largest compute 5797 load 0.018606 is 15.5% of average load 0.120194 LDB: Average compute 0.001359 is 1.1% of average load 0.120194 LDB: TIME 3061.88 LOAD: AVG 0.120194 MAX 0.173271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.172 MB LDB: TIME 3061.88 LOAD: AVG 0.120194 MAX 0.173271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.371 MB LDB: TIME 3061.88 LOAD: AVG 0.120194 MAX 0.173271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.371 MB LDB: ============== END OF LOAD BALANCING =============== 3061.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3061.89 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1165000 WRITING COORDINATES TO RESTART FILE AT STEP 1165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1165000 29.8046 -17.6078 -28.4038 -17.6079 -124.382 90.4332 -28.4028 90.4328 -153.296 GPRESSURE: 1165000 51.6257 -15.5018 7.32588 23.4187 -98.4911 148.004 38.3553 62.5438 -94.771 PRESSAVG: 1165000 -25.4168 -10.1453 3.3882 -10.1453 9.31597 14.7747 3.38825 14.7747 25.4216 GPRESSAVG: 1165000 -25.3465 -9.93538 3.2851 -10.5868 9.58666 14.6192 3.67459 14.6175 25.1527 TIMING: 1165000 CPU: 3060.18, 0.00270564/step Wall: 3060.18, 0.00270564/step, 6.64008 hours remaining, 208.835938 MB of memory in use. ENERGY: 1165000 656.3838 1865.6337 1869.1492 109.6301 -212838.2714 18123.9019 0.0000 0.0000 34407.7298 -155805.8428 297.8704 -190213.5726 -155709.6633 299.2995 -82.6246 -47.2121 562509.8120 3.1070 3.1310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1165000 PRESSURE: 1166000 -14.1025 41.8945 43.1122 41.8944 -38.1131 59.8798 43.1123 59.8794 70.2526 GPRESSURE: 1166000 52.7862 77.9301 70.3241 -25.6921 -68.0937 30.7492 20.1197 80.1274 130.689 PRESSAVG: 1166000 -1.13263 -18.9484 17.5376 -18.9484 24.5872 6.76765 17.5377 6.76764 -4.85659 GPRESSAVG: 1166000 -1.15289 -18.4936 17.3824 -18.9651 24.4619 7.00594 17.6176 6.88481 -4.6192 TIMING: 1166000 CPU: 3062.77, 0.00259325/step Wall: 3062.77, 0.00259325/step, 6.36355 hours remaining, 208.835938 MB of memory in use. ENERGY: 1166000 652.9775 1905.0381 1848.9119 105.8984 -213448.0084 18479.9305 0.0000 0.0000 34333.2815 -156121.9706 297.2259 -190455.2521 -156030.8667 298.8674 6.0123 38.4606 563029.3430 6.1993 6.2300 PRESSURE: 1167000 -32.8102 142.914 161.472 142.914 -92.7148 216.141 161.473 216.138 -180.873 GPRESSURE: 1167000 8.65504 149.04 172.867 11.3987 -45.7921 228.506 184.261 173.267 -190.73 PRESSAVG: 1167000 39.7328 -15.4463 15.523 -15.4463 -19.6172 -2.35188 15.523 -2.35188 -25.5957 GPRESSAVG: 1167000 39.623 -15.7379 15.2519 -16.0661 -19.5172 -2.47934 15.9147 -2.34109 -25.6685 TIMING: 1167000 CPU: 3065.36, 0.00259069/step Wall: 3065.36, 0.00259069/step, 6.35655 hours remaining, 208.835938 MB of memory in use. ENERGY: 1167000 642.7190 1917.9201 1840.2377 112.5593 -213284.1368 18239.2459 0.0000 0.0000 34520.5050 -156010.9499 298.8467 -190531.4549 -155917.9629 299.0774 -102.1326 -75.9556 563111.1410 -1.8267 -1.8542 PRESSURE: 1168000 109.089 77.7215 152.17 77.7215 137.323 -15.447 152.169 -15.4492 84.1532 GPRESSURE: 1168000 150.182 53.1608 86.4302 94.869 169.291 13.1172 171.516 -63.4002 111.832 PRESSAVG: 1168000 9.82806 26.4695 3.20309 26.4695 -23.6088 -14.1694 3.20307 -14.1694 42.9333 GPRESSAVG: 1168000 9.60596 26.6869 3.34058 26.9746 -23.531 -14.5285 2.98962 -14.1261 42.834 TIMING: 1168000 CPU: 3067.97, 0.00260318/step Wall: 3067.97, 0.00260318/step, 6.38646 hours remaining, 208.835938 MB of memory in use. ENERGY: 1168000 652.5207 1896.7714 1869.4123 103.1961 -213402.6895 18520.8409 0.0000 0.0000 34457.3235 -155902.6246 298.2997 -190359.9481 -155811.3382 299.1428 110.1882 143.7681 561949.6324 9.7175 9.6363 LDB: ============= START OF LOAD BALANCING ============== 3072.11 LDB: ============== END OF LOAD BALANCING =============== 3072.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3072.11 LDB: ============= START OF LOAD BALANCING ============== 3072.37 LDB: Largest compute 5797 load 0.020858 is 17.4% of average load 0.120138 LDB: Average compute 0.001357 is 1.1% of average load 0.120138 LDB: TIME 3072.38 LOAD: AVG 0.120138 MAX 0.178459 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.23 MB LDB: TIME 3072.38 LOAD: AVG 0.120138 MAX 0.178459 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.23 MB LDB: TIME 3072.38 LOAD: AVG 0.120138 MAX 0.178459 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3072.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3072.38 PRESSURE: 1169000 30.1689 -59.3226 -158.165 -59.3238 -26.2466 -44.1433 -158.165 -44.1443 -143.443 GPRESSURE: 1169000 74.0938 -13.6589 -111.176 -25.6374 -18.3523 12.3174 -197.768 -57.749 -91.4223 PRESSAVG: 1169000 -24.075 29.1356 -9.76827 29.1356 30.2737 19.8281 -9.76829 19.8281 0.632791 GPRESSAVG: 1169000 -24.0608 28.685 -9.92815 29.3377 30.0844 20.1311 -9.69344 19.5841 0.923736 TIMING: 1169000 CPU: 3070.58, 0.00261087/step Wall: 3070.58, 0.00261087/step, 6.40461 hours remaining, 207.941406 MB of memory in use. ENERGY: 1169000 617.3389 1841.5497 1876.7229 112.7825 -212884.7673 18047.7661 0.0000 0.0000 34548.2889 -155840.3181 299.0872 -190388.6071 -155744.1802 298.9160 -46.5070 -11.8936 561872.2336 2.2772 2.3158 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1170000 WRITING COORDINATES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1170000 -53.5402 61.1504 -38.1579 61.1485 60.0867 7.65572 -38.1572 7.65762 -80.9881 GPRESSURE: 1170000 -2.52555 61.5287 -14.5742 -28.1643 92.6842 78.8028 9.90665 15.8686 -68.7392 PRESSAVG: 1170000 -20.242 -1.28412 1.14386 -1.28411 48.5426 -4.76109 1.14386 -4.7611 1.48156 GPRESSAVG: 1170000 -19.8335 -1.69675 1.42443 -1.22534 48.5913 -4.57915 0.968272 -4.62791 1.15902 TIMING: 1170000 CPU: 3073.23, 0.00265526/step Wall: 3073.23, 0.00265526/step, 6.51277 hours remaining, 208.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170000 674.1089 1828.1099 1806.3889 109.1066 -212912.4132 18016.2644 0.0000 0.0000 34554.3292 -155924.1052 299.1395 -190478.4344 -155838.2317 299.0719 -24.8139 7.1398 561260.4916 9.9274 9.9723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1170000 PRESSURE: 1171000 96.6794 99.3959 56.116 99.3968 -24.0631 82.5942 56.1148 82.5946 -7.3381 GPRESSURE: 1171000 102.321 248.819 99.0003 0.829667 59.7795 55.1193 34.0246 145.61 -6.866 PRESSAVG: 1171000 -2.48114 -7.07422 -17.7001 -7.07417 27.6563 4.59556 -17.7 4.59559 -17.4102 GPRESSAVG: 1171000 -2.65367 -6.3389 -17.7143 -7.19854 27.7382 4.50839 -17.9637 4.26534 -17.39 TIMING: 1171000 CPU: 3075.83, 0.00259569/step Wall: 3075.83, 0.00259569/step, 6.36592 hours remaining, 208.140625 MB of memory in use. ENERGY: 1171000 613.5872 1869.7179 1832.2826 97.6926 -213307.3379 18265.0797 0.0000 0.0000 34433.1409 -156195.8370 298.0903 -190628.9779 -156098.5088 298.7777 21.7594 51.7448 561644.3969 2.5883 2.5648 PRESSURE: 1172000 -73.8574 0.813834 4.86504 0.812624 66.1279 -110.458 4.86539 -110.458 -244.452 GPRESSURE: 1172000 -62.0691 -94.8798 -15.5615 43.5513 136.696 -155.314 21.4766 -56.58 -232.719 PRESSAVG: 1172000 -21.9933 -4.55701 -14.8849 -4.55699 -6.48068 19.8394 -14.8849 19.8394 20.6936 GPRESSAVG: 1172000 -22.244 -4.63387 -14.7622 -4.31053 -6.48884 19.663 -14.9598 20.1396 20.7017 TIMING: 1172000 CPU: 3078.42, 0.00259648/step Wall: 3078.42, 0.00259648/step, 6.36715 hours remaining, 208.140625 MB of memory in use. ENERGY: 1172000 664.9615 1868.6355 1825.2078 88.2639 -212988.9833 18086.0051 0.0000 0.0000 34534.1575 -155921.7520 298.9649 -190455.9095 -155835.8552 298.4490 -84.0606 -52.6975 561569.4458 -2.5935 -2.6770 LDB: ============= START OF LOAD BALANCING ============== 3082.57 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3082.57 LDB: =============== DONE WITH MIGRATION ================ 3082.57 LDB: ============= START OF LOAD BALANCING ============== 3082.83 LDB: Largest compute 5797 load 0.021154 is 17.6% of average load 0.120163 LDB: Average compute 0.001357 is 1.1% of average load 0.120163 LDB: TIME 3082.83 LOAD: AVG 0.120163 MAX 0.177851 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.477 MB LDB: TIME 3082.83 LOAD: AVG 0.120163 MAX 0.177851 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.547 MB LDB: TIME 3082.83 LOAD: AVG 0.120163 MAX 0.177851 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.547 MB LDB: ============== END OF LOAD BALANCING =============== 3082.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3082.84 PRESSURE: 1173000 217.892 -66.194 -82.4966 -66.1946 117.926 55.0467 -82.4972 55.0463 59.7429 GPRESSURE: 1173000 240.476 -51.7662 -83.5734 -9.4452 175 28.0331 -75.6328 97.5301 95.0065 PRESSAVG: 1173000 35.7789 25.6126 -7.01815 25.6127 -6.23656 -27.1759 -7.01812 -27.1759 -22.7687 GPRESSAVG: 1173000 35.8347 25.6057 -7.23089 25.0761 -6.39431 -27.2923 -6.56795 -27.3221 -22.8743 TIMING: 1173000 CPU: 3081.03, 0.00260912/step Wall: 3081.03, 0.00260912/step, 6.39742 hours remaining, 207.941406 MB of memory in use. ENERGY: 1173000 612.8743 1878.5222 1833.9663 99.2011 -212920.4524 18192.4194 0.0000 0.0000 34462.0911 -155841.3781 298.3410 -190303.4692 -155752.0700 299.0826 131.8535 170.1610 560606.5324 2.2579 2.1887 PRESSURE: 1174000 4.70323 -74.9436 -83.9945 -74.9436 -91.1906 -55.4716 -83.9945 -55.4719 -81.5019 GPRESSURE: 1174000 48.4392 -24.8237 -150.6 -108.666 -72.0214 -10.8154 -50.2017 8.85876 -51.0112 PRESSAVG: 1174000 13.2042 9.59092 -2.40121 9.59088 -14.4824 10.1601 -2.4012 10.1601 11.3082 GPRESSAVG: 1174000 13.1178 9.43612 -2.19104 9.85568 -14.453 10.7238 -2.40753 10.0668 11.2803 TIMING: 1174000 CPU: 3083.63, 0.00259133/step Wall: 3083.63, 0.00259133/step, 6.35307 hours remaining, 207.941406 MB of memory in use. ENERGY: 1174000 630.1757 1864.8777 1831.8022 96.2061 -213070.7140 18377.4138 0.0000 0.0000 34627.7755 -155642.4630 299.7753 -190270.2385 -155554.5554 298.6833 -55.9964 -24.8645 563923.3113 3.3433 3.3150 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1175000 WRITING COORDINATES TO RESTART FILE AT STEP 1175000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1175000 -26.3813 120.525 91.5686 120.525 -57.7748 -15.7445 91.5695 -15.7448 60.4008 GPRESSURE: 1175000 46.7237 104.052 179.078 72.0294 -58.6803 18.8732 97.791 30.984 94.802 PRESSAVG: 1175000 21.4936 -9.21159 -1.51254 -9.2116 -42.7716 2.80137 -1.51256 2.80139 -2.3112 GPRESSAVG: 1175000 21.4623 -9.37381 -1.39881 -9.15953 -42.852 2.41713 -1.79287 2.63094 -2.2698 TIMING: 1175000 CPU: 3086.23, 0.0026043/step Wall: 3086.23, 0.0026043/step, 6.38416 hours remaining, 207.941406 MB of memory in use. ENERGY: 1175000 610.6459 1854.1357 1848.2304 103.5921 -212770.4172 18164.8625 0.0000 0.0000 34512.7698 -155676.1809 298.7797 -190188.9507 -155585.4365 299.0466 -7.9184 27.6152 562234.2555 -7.8631 -7.8865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1175000 WRITING VELOCITIES TO RESTART FILE AT STEP 1175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1176000 76.1795 -5.17864 -202.708 -5.17859 -198.051 109.147 -202.708 109.146 -152.421 GPRESSURE: 1176000 69.7035 -5.76616 -240.837 24.6616 -147.135 87.4994 -115.183 68.1869 -101.328 PRESSAVG: 1176000 12.947 5.16002 -13.3023 5.16002 -20.6607 -16.3643 -13.3023 -16.3643 12.1446 GPRESSAVG: 1176000 13.2046 5.2433 -13.5591 5.41006 -20.6469 -16.6394 -13.532 -16.2738 11.8577 TIMING: 1176000 CPU: 3088.83, 0.00260088/step Wall: 3088.83, 0.00260088/step, 6.37504 hours remaining, 207.941406 MB of memory in use. ENERGY: 1176000 629.0687 1896.5518 1838.1511 103.5639 -212534.0105 17878.7511 0.0000 0.0000 34467.8654 -155720.0586 298.3910 -190187.9240 -155627.2787 299.0110 -91.4306 -59.5862 562137.9470 1.4770 1.4718 LDB: ============= START OF LOAD BALANCING ============== 3092.97 LDB: ============== END OF LOAD BALANCING =============== 3092.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3092.97 LDB: ============= START OF LOAD BALANCING ============== 3093.23 LDB: Largest compute 5797 load 0.021219 is 17.7% of average load 0.120194 LDB: Average compute 0.001359 is 1.1% of average load 0.120194 LDB: TIME 3093.24 LOAD: AVG 0.120194 MAX 0.172925 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.512 MB LDB: TIME 3093.24 LOAD: AVG 0.120194 MAX 0.172925 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: TIME 3093.24 LOAD: AVG 0.120194 MAX 0.172925 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: ============== END OF LOAD BALANCING =============== 3093.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3093.24 PRESSURE: 1177000 194.922 150.931 51.6465 150.931 -146.005 113.589 51.6472 113.591 -124.038 GPRESSURE: 1177000 238.765 102.053 25.3682 121.796 -121.8 176.231 6.14858 110.345 -94.2934 PRESSAVG: 1177000 -16.7991 -3.69553 11.8453 -3.69554 -3.22174 -10.9243 11.8454 -10.9243 18.8788 GPRESSAVG: 1177000 -16.9029 -3.77003 12.2951 -3.74986 -3.35197 -11.065 11.9428 -10.506 18.8546 TIMING: 1177000 CPU: 3091.43, 0.00260334/step Wall: 3091.43, 0.00260334/step, 6.38034 hours remaining, 207.171875 MB of memory in use. ENERGY: 1177000 654.1394 1899.8618 1851.6604 113.5979 -212931.5680 18257.9268 0.0000 0.0000 34374.9559 -155779.4257 297.5866 -190154.3817 -155692.0399 298.6693 -25.0401 7.5572 560748.4107 -0.3807 -0.4668 PRESSURE: 1178000 7.33128 -48.1523 -39.4766 -48.1521 -170.411 -2.45624 -39.4771 -2.45464 39.0117 GPRESSURE: 1178000 65.6026 -31.8713 24.7113 -39.7934 -163.549 2.15558 -49.986 -14.778 70.5768 PRESSAVG: 1178000 -21.6013 -0.947554 -38.9566 -0.947525 39.2748 23.6884 -38.9566 23.6884 -22.116 GPRESSAVG: 1178000 -21.4898 -0.494808 -39.1224 -1.12272 38.7485 23.7188 -39.3234 23.2301 -22.1432 TIMING: 1178000 CPU: 3094.03, 0.0025991/step Wall: 3094.03, 0.0025991/step, 6.36924 hours remaining, 207.171875 MB of memory in use. ENERGY: 1178000 645.5377 1873.2568 1862.1534 102.4195 -212622.1953 17930.2349 0.0000 0.0000 34356.5960 -155851.9970 297.4277 -190208.5930 -155755.0951 299.0862 -41.3562 -9.1232 561585.2489 -1.4808 -1.6281 PRESSURE: 1179000 -21.791 -113.432 -6.83696 -113.433 135.064 25.4812 -6.83621 25.4807 -44.9137 GPRESSURE: 1179000 -71.061 -92.811 -16.8244 -147.85 226.092 -44.6727 76.0776 -16.6521 10.9551 PRESSAVG: 1179000 19.0173 11.5969 -10.776 11.5969 -9.89187 23.8298 -10.776 23.8298 -3.32466 GPRESSAVG: 1179000 18.5406 11.6949 -10.5581 11.6438 -9.59483 23.9752 -10.5747 24.0243 -3.30678 TIMING: 1179000 CPU: 3096.63, 0.00259327/step Wall: 3096.63, 0.00259327/step, 6.35422 hours remaining, 207.171875 MB of memory in use. ENERGY: 1179000 637.7751 1792.6199 1874.6005 111.9794 -213018.4367 18294.9477 0.0000 0.0000 34619.7853 -155686.7287 299.7061 -190306.5140 -155589.1583 298.3720 22.7863 55.3286 561857.8349 1.9336 1.8797 PRESSURE: 1180000 135.419 -57.1351 -199.469 -57.1358 -99.0875 -71.2861 -199.469 -71.287 210.809 GPRESSURE: 1180000 212.221 -89.7976 -233.995 -92.9582 -50.382 -92.3616 -198.06 -2.75771 190.077 PRESSAVG: 1180000 8.30131 0.442003 -24.8208 0.441995 3.34209 -21.4267 -24.8208 -21.4267 -13.7545 GPRESSAVG: 1180000 8.58784 0.47703 -25.0952 0.335599 3.10263 -21.6053 -24.9793 -21.2681 -13.7802 TIMING: 1180000 CPU: 3099.23, 0.00260247/step Wall: 3099.23, 0.00260247/step, 6.37605 hours remaining, 207.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180000 600.0714 1852.0599 1869.3848 111.8763 -212802.4799 18115.0769 0.0000 0.0000 34582.6847 -155671.3259 299.3850 -190254.0106 -155575.8071 298.9798 82.3804 117.3055 560536.2506 -0.7037 -0.6966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1180000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1180000 WRITING COORDINATES TO RESTART FILE AT STEP 1180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3103.44 LDB: ============== END OF LOAD BALANCING =============== 3103.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3103.44 LDB: ============= START OF LOAD BALANCING ============== 3103.7 LDB: Largest compute 5797 load 0.018924 is 15.8% of average load 0.120098 LDB: Average compute 0.001354 is 1.1% of average load 0.120098 LDB: TIME 3103.71 LOAD: AVG 0.120098 MAX 0.172647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.871 MB LDB: TIME 3103.71 LOAD: AVG 0.120098 MAX 0.172647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 3103.71 LOAD: AVG 0.120098 MAX 0.172647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3103.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3103.71 PRESSURE: 1181000 -57.6769 16.3184 -50.583 16.3194 -359.716 -152.405 -50.584 -152.406 -246.83 GPRESSURE: 1181000 -9.35297 -60.7148 -124.438 80.0348 -351.323 -193.88 8.45904 -109.767 -193.324 PRESSAVG: 1181000 36.5189 13.7654 -6.0732 13.7654 -28.4367 -14.3394 -6.07322 -14.3394 11.184 GPRESSAVG: 1181000 36.3554 13.2175 -6.31448 14.0665 -28.1722 -14.1796 -5.73518 -14.4647 11.1754 TIMING: 1181000 CPU: 3101.9, 0.00267591/step Wall: 3101.9, 0.00267591/step, 6.55523 hours remaining, 207.871094 MB of memory in use. ENERGY: 1181000 663.2710 1875.7411 1845.8907 119.7805 -212545.3126 17876.8365 0.0000 0.0000 34578.3102 -155585.4826 299.3471 -190163.7928 -155486.9041 299.3435 -221.4075 -184.6668 561610.2256 6.4221 6.4529 PRESSURE: 1182000 -151.922 68.2473 20.9477 68.2476 -167.691 99.8782 20.948 99.8776 -361.31 GPRESSURE: 1182000 -138.782 107.899 50.1693 79.5842 -152.679 75.4246 -69.227 114.501 -278.564 PRESSAVG: 1182000 10.6902 7.41848 -15.769 7.41848 1.33014 16.7894 -15.769 16.7895 -0.112647 GPRESSAVG: 1182000 11.2106 7.47261 -15.403 7.57655 1.07693 16.4513 -15.897 17.178 -0.390095 TIMING: 1182000 CPU: 3104.5, 0.00259457/step Wall: 3104.5, 0.00259457/step, 6.35527 hours remaining, 207.871094 MB of memory in use. ENERGY: 1182000 635.3386 1897.7990 1881.6113 104.6059 -212331.8817 17891.1695 0.0000 0.0000 34601.7971 -155319.5602 299.5504 -189921.3574 -155227.3453 299.4598 -226.9742 -190.0084 562060.2527 3.9692 3.9658 PRESSURE: 1183000 -148.003 156.255 -108.419 156.256 -118.728 89.3605 -108.42 89.3607 23.1619 GPRESSURE: 1183000 -95.9783 87.8244 -102.168 196.351 -44.6755 155.862 -22.5365 61.2625 -10.2228 PRESSAVG: 1183000 -7.69475 18.623 -11.7632 18.623 8.32198 0.301156 -11.7632 0.301163 -7.92845 GPRESSAVG: 1183000 -8.06186 18.4274 -12.1853 18.3615 8.60611 0.88627 -11.4561 -0.366511 -7.87442 TIMING: 1183000 CPU: 3107.1, 0.0025987/step Wall: 3107.1, 0.0025987/step, 6.36466 hours remaining, 207.871094 MB of memory in use. ENERGY: 1183000 626.5511 1888.1349 1871.3890 109.4176 -212977.9224 18079.0495 0.0000 0.0000 34555.8922 -155847.4881 299.1530 -190403.3803 -155751.7892 299.2758 -81.1899 -50.2922 563893.5090 -2.4337 -2.4434 PRESSURE: 1184000 -124.377 -28.6554 120.873 -28.6534 -103.515 61.4146 120.872 61.4139 93.2619 GPRESSURE: 1184000 -92.8447 -144.828 171.11 33.2136 -75.3156 62.3318 105.546 42.1705 129.766 PRESSAVG: 1184000 -9.75602 7.60875 -1.6093 7.60874 -7.16933 -9.37165 -1.60934 -9.37172 19.3696 GPRESSAVG: 1184000 -9.70758 8.1492 -1.56663 7.85126 -7.23944 -9.8748 -1.79624 -9.17939 19.4841 TIMING: 1184000 CPU: 3109.7, 0.00259811/step Wall: 3109.7, 0.00259811/step, 6.36249 hours remaining, 207.871094 MB of memory in use. ENERGY: 1184000 637.5071 1905.2052 1853.1960 104.4259 -213006.2660 18237.0790 0.0000 0.0000 34243.1417 -156025.7112 296.4455 -190268.8529 -155938.7161 298.5006 -44.8766 -12.7982 562933.2427 0.8148 0.8457 LDB: ============= START OF LOAD BALANCING ============== 3113.84 LDB: ============== END OF LOAD BALANCING =============== 3113.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3113.84 LDB: ============= START OF LOAD BALANCING ============== 3114.1 LDB: Largest compute 5797 load 0.020938 is 17.4% of average load 0.120252 LDB: Average compute 0.001362 is 1.1% of average load 0.120252 LDB: TIME 3114.1 LOAD: AVG 0.120252 MAX 0.176375 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.441 MB LDB: TIME 3114.1 LOAD: AVG 0.120252 MAX 0.176375 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: TIME 3114.1 LOAD: AVG 0.120252 MAX 0.176375 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: ============== END OF LOAD BALANCING =============== 3114.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3114.11 PRESSURE: 1185000 38.1615 88.3655 15.023 88.365 -41.7945 -77.7726 15.0216 -77.7736 -111.557 GPRESSURE: 1185000 86.3325 137.904 17.1037 64.3644 22.142 -91.8805 62.8542 -3.60776 -118.611 PRESSAVG: 1185000 -10.1245 -28.8015 10.387 -28.8016 -19.8546 -2.90296 10.387 -2.90293 44.4113 GPRESSAVG: 1185000 -10.2756 -29.1555 10.3936 -28.7222 -20.0839 -2.9132 10.113 -2.78931 44.4827 TIMING: 1185000 CPU: 3112.31, 0.00261027/step Wall: 3112.31, 0.00261027/step, 6.39155 hours remaining, 206.578125 MB of memory in use. ENERGY: 1185000 624.3199 1922.9638 1846.7351 98.2160 -212721.1183 18030.8372 0.0000 0.0000 34368.0710 -155829.9754 297.5270 -190198.0464 -155737.1608 298.2872 -38.3965 -3.3789 561806.1482 4.8107 4.7077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1185000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1185000 WRITING COORDINATES TO RESTART FILE AT STEP 1185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1186000 136.731 221.566 98.1463 221.568 214.483 122.141 98.1449 122.143 521.551 GPRESSURE: 1186000 177.569 252.335 89.8328 244.468 293.409 151.391 80.8117 196.994 507.885 PRESSAVG: 1186000 -7.32091 18.1105 4.10977 18.1105 0.0670453 -4.57835 4.10981 -4.57833 6.48805 GPRESSAVG: 1186000 -7.38782 18.011 4.2908 18.3172 0.242454 -4.37612 4.57098 -4.57238 6.39006 TIMING: 1186000 CPU: 3115.17, 0.00286887/step Wall: 3115.17, 0.00286887/step, 7.02396 hours remaining, 206.578125 MB of memory in use. ENERGY: 1186000 612.1814 1901.7388 1844.0472 96.0454 -213320.5236 18623.0306 0.0000 0.0000 34572.9463 -155670.5340 299.3007 -190243.4802 -155574.8768 298.8392 290.9216 326.2875 561163.1987 -0.2553 -0.2518 PRESSURE: 1187000 173.376 123.501 117.98 123.502 32.6874 -150.278 117.98 -150.278 313.68 GPRESSURE: 1187000 185.958 79.1659 102.13 137.469 114.621 -220.193 75.8193 -131.758 335.629 PRESSAVG: 1187000 -35.655 -12.5268 11.1812 -12.5269 -3.52836 10.7916 11.1811 10.7916 34.8497 GPRESSAVG: 1187000 -35.7383 -12.6774 11.2428 -12.6069 -3.10611 10.5868 10.7101 11.2532 34.5213 TIMING: 1187000 CPU: 3117.77, 0.00259811/step Wall: 3117.77, 0.00259811/step, 6.36032 hours remaining, 206.578125 MB of memory in use. ENERGY: 1187000 618.9077 1852.3541 1881.2433 102.6675 -213475.5144 18376.6772 0.0000 0.0000 34752.1275 -155891.5371 300.8518 -190643.6647 -155801.3041 299.0771 173.2477 212.0694 560268.4558 -1.4446 -1.4410 PRESSURE: 1188000 -63.2608 5.54468 -113.489 5.54508 200.918 202.339 -113.488 202.338 285.485 GPRESSURE: 1188000 7.87506 -13.9352 -50.475 6.5156 224.19 178.832 -153.695 195.222 279.73 PRESSAVG: 1188000 9.51048 -7.28378 6.34444 -7.28375 -2.88496 19.3258 6.34441 19.3258 7.49872 GPRESSAVG: 1188000 9.58644 -6.98796 6.50286 -7.37235 -3.15499 19.2753 6.36872 19.1061 7.60177 TIMING: 1188000 CPU: 3120.37, 0.00259311/step Wall: 3120.37, 0.00259311/step, 6.34737 hours remaining, 206.578125 MB of memory in use. ENERGY: 1188000 633.6742 1874.6443 1821.5282 101.7853 -213496.9269 18413.2147 0.0000 0.0000 34456.2640 -156195.8163 298.2905 -190652.0803 -156101.1813 298.5056 141.0472 170.5983 560770.1200 4.7081 4.6777 LDB: ============= START OF LOAD BALANCING ============== 3124.51 LDB: ============== END OF LOAD BALANCING =============== 3124.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3124.51 LDB: ============= START OF LOAD BALANCING ============== 3124.77 LDB: Largest compute 5797 load 0.022111 is 18.4% of average load 0.120146 LDB: Average compute 0.001358 is 1.1% of average load 0.120146 LDB: TIME 3124.77 LOAD: AVG 0.120146 MAX 0.176351 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.82 MB LDB: TIME 3124.78 LOAD: AVG 0.120146 MAX 0.176351 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.023 MB LDB: TIME 3124.78 LOAD: AVG 0.120146 MAX 0.176351 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.023 MB LDB: ============== END OF LOAD BALANCING =============== 3124.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3124.78 PRESSURE: 1189000 -14.5076 -76.6556 -31.7907 -76.6561 230.11 -102.151 -31.7914 -102.153 -113.774 GPRESSURE: 1189000 -16.1884 -57.3871 -16.0804 -126.197 245.92 -121.651 -33.8814 -141.661 -31.0099 PRESSAVG: 1189000 17.0826 -37.373 -26.4957 -37.373 -13.8183 19.4357 -26.4957 19.4357 -1.41888 GPRESSAVG: 1189000 17.0206 -37.1419 -26.5394 -37.7667 -13.8637 19.3291 -26.2388 19.7256 -1.58953 TIMING: 1189000 CPU: 3122.98, 0.00261021/step Wall: 3122.98, 0.00261021/step, 6.38849 hours remaining, 207.484375 MB of memory in use. ENERGY: 1189000 605.6912 1892.5977 1834.3343 100.2672 -213242.3416 18401.1823 0.0000 0.0000 34372.6216 -156035.6474 297.5664 -190408.2690 -155942.4018 298.4751 33.9427 66.2407 563683.4023 0.6151 0.5225 PRESSURE: 1190000 64.1315 23.4152 130.428 23.4166 262.066 -49.1831 130.428 -49.1844 80.9364 GPRESSURE: 1190000 103.187 2.67279 85.7979 7.66227 322.773 -71.3592 115.116 -26.3448 86.369 PRESSAVG: 1190000 -26.1997 -25.1544 -13.4521 -25.1544 3.4656 31.8321 -13.4521 31.8321 25.5089 GPRESSAVG: 1190000 -26.0405 -25.5775 -13.5477 -24.962 3.52167 31.7746 -13.3351 31.7329 25.4896 TIMING: 1190000 CPU: 3125.57, 0.00259699/step Wall: 3125.57, 0.00259699/step, 6.3554 hours remaining, 207.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190000 660.3810 1853.6432 1885.5773 108.9556 -212860.0628 18293.9216 0.0000 0.0000 34667.3144 -155390.2698 300.1176 -190057.5841 -155293.9590 299.2808 135.7113 170.7763 560600.5553 0.9249 0.9903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1190000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1190000 WRITING COORDINATES TO RESTART FILE AT STEP 1190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1191000 131.545 -71.9809 -8.39832 -71.9813 -60.9542 102.163 -8.39818 102.164 91.9194 GPRESSURE: 1191000 144.978 14.3982 -82.5947 -80.0442 -14.0795 130.128 35.9156 78.0792 127.149 PRESSAVG: 1191000 42.9184 9.76759 -1.67983 9.7676 -17.906 -7.87745 -1.67984 -7.87747 -12.4715 GPRESSAVG: 1191000 42.7838 10.3598 -1.65797 9.58609 -18.1823 -7.49806 -1.64103 -8.02008 -12.5547 TIMING: 1191000 CPU: 3128.53, 0.00296139/step Wall: 3128.53, 0.00296139/step, 7.24635 hours remaining, 207.812500 MB of memory in use. ENERGY: 1191000 633.7329 1900.1320 1830.3705 104.5981 -212631.5245 18219.3782 0.0000 0.0000 34841.1131 -155102.1997 301.6222 -189943.3127 -155007.9081 300.2107 54.1700 86.0160 563455.5891 4.1803 4.0156 PRESSURE: 1192000 134.19 -21.4892 206.572 -21.4879 -88.2975 29.4824 206.571 29.4815 241.174 GPRESSURE: 1192000 142.081 -58.3602 174.642 -15.6723 -15.7526 60.0664 189.572 -6.75159 260.049 PRESSAVG: 1192000 8.42955 23.7191 22.1489 23.7191 2.03845 0.528274 22.1489 0.528289 14.7155 GPRESSAVG: 1192000 8.13758 23.3686 22.227 23.6038 2.40895 0.399832 22.0592 0.64357 14.7368 TIMING: 1192000 CPU: 3131.13, 0.0025934/step Wall: 3131.13, 0.0025934/step, 6.34517 hours remaining, 207.812500 MB of memory in use. ENERGY: 1192000 636.6687 1871.2083 1856.2339 107.3165 -212719.9070 18320.5803 0.0000 0.0000 34638.1682 -155289.7310 299.8653 -189927.8992 -155188.7048 300.8060 95.6890 128.7922 563326.4907 8.3945 8.4278 LDB: ============= START OF LOAD BALANCING ============== 3135.27 LDB: ============== END OF LOAD BALANCING =============== 3135.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3135.27 LDB: ============= START OF LOAD BALANCING ============== 3135.53 LDB: Largest compute 5797 load 0.022149 is 18.4% of average load 0.120136 LDB: Average compute 0.001363 is 1.1% of average load 0.120136 LDB: TIME 3135.54 LOAD: AVG 0.120136 MAX 0.177189 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.254 MB LDB: TIME 3135.54 LOAD: AVG 0.120136 MAX 0.177189 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: TIME 3135.54 LOAD: AVG 0.120136 MAX 0.177189 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3135.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3135.54 PRESSURE: 1193000 173.701 -18.143 16.9915 -18.1424 312.382 30.9828 16.9894 30.9833 342.481 GPRESSURE: 1193000 258.073 -34.2508 64.3248 23.8496 309.914 71.6524 86.6725 0.0198217 364.738 PRESSAVG: 1193000 -13.9133 7.65401 -7.83328 7.65399 27.0565 -2.21568 -7.83327 -2.21566 -0.167099 GPRESSAVG: 1193000 -13.9658 7.93868 -8.15139 8.03376 26.9806 -2.33895 -7.26846 -1.81409 -0.264775 TIMING: 1193000 CPU: 3133.74, 0.00261483/step Wall: 3133.74, 0.00261483/step, 6.39688 hours remaining, 208.878906 MB of memory in use. ENERGY: 1193000 652.6343 1867.3644 1849.8611 109.7920 -213325.3665 18485.5795 0.0000 0.0000 34351.8915 -156008.2438 297.3870 -190360.1353 -155916.5926 299.9203 276.1881 310.9081 561441.7802 4.3254 4.2500 PRESSURE: 1194000 -43.3712 -26.1279 3.31264 -26.1297 4.1072 -55.2022 3.31327 -55.2014 -148.672 GPRESSURE: 1194000 37.5596 -102.562 -97.2029 -9.6934 25.5987 -63.4956 -33.8815 -28.7645 -153.154 PRESSAVG: 1194000 -11.8173 0.784868 4.9791 0.784859 -1.05926 1.81421 4.97912 1.81418 11.7697 GPRESSAVG: 1194000 -11.747 0.581706 4.99469 0.845608 -1.17592 1.79188 4.70467 1.54756 11.8716 TIMING: 1194000 CPU: 3136.34, 0.0025935/step Wall: 3136.34, 0.0025935/step, 6.344 hours remaining, 209.335938 MB of memory in use. ENERGY: 1194000 620.0811 1886.9483 1865.9447 92.1445 -213316.3207 18217.5366 0.0000 0.0000 34405.7490 -156227.9166 297.8532 -190633.6656 -156130.1764 297.9250 -62.6453 -29.9984 562016.0239 -0.3689 -0.3504 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1195000 WRITING COORDINATES TO RESTART FILE AT STEP 1195000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1195000 136.151 120.172 -26.1318 120.173 3.51521 56.0464 -26.1328 56.0463 -141.036 GPRESSURE: 1195000 174.293 110.708 71.2822 125.077 -5.69591 8.88033 -95.6172 161.071 -66.3306 PRESSAVG: 1195000 10.9824 5.76966 -9.52384 5.76963 33.3984 -13.2566 -9.52382 -13.2565 -49.3717 GPRESSAVG: 1195000 10.8528 5.90076 -9.36077 5.60861 33.5379 -13.1142 -9.44274 -13.4843 -49.1786 TIMING: 1195000 CPU: 3139.01, 0.00267206/step Wall: 3139.01, 0.00267206/step, 6.53541 hours remaining, 209.335938 MB of memory in use. ENERGY: 1195000 607.8807 1832.5138 1880.1603 113.8749 -212870.1381 18133.6717 0.0000 0.0000 34340.0866 -155961.9500 297.2848 -190302.0366 -155867.1635 297.5889 -0.4565 34.0890 562607.5303 -1.6636 -1.5960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1195000 WRITING VELOCITIES TO RESTART FILE AT STEP 1195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1196000 -16.9183 -83.3162 41.148 -83.3171 115.268 90.6782 41.1469 90.6781 133.058 GPRESSURE: 1196000 -11.0761 -100.615 49.4705 -154.699 156.069 115 -70.1891 35.9106 189.66 PRESSAVG: 1196000 -10.2819 -26.5379 30.209 -26.5378 8.45627 0.864915 30.209 0.86493 -3.46028 GPRESSAVG: 1196000 -10.2955 -26.9812 30.3937 -26.8011 8.45545 0.483023 29.9229 0.935708 -3.43837 TIMING: 1196000 CPU: 3141.62, 0.00261154/step Wall: 3141.62, 0.00261154/step, 6.38666 hours remaining, 209.335938 MB of memory in use. ENERGY: 1196000 665.9892 1863.7370 1867.7610 101.7214 -213445.1252 18358.7066 0.0000 0.0000 34741.7329 -155845.4771 300.7619 -190587.2101 -155747.0334 298.6047 77.1361 111.5511 561376.4965 -1.7620 -1.7595 LDB: ============= START OF LOAD BALANCING ============== 3145.77 LDB: ============== END OF LOAD BALANCING =============== 3145.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3145.77 LDB: ============= START OF LOAD BALANCING ============== 3146.03 LDB: Largest compute 5797 load 0.021649 is 18.0% of average load 0.120116 LDB: Average compute 0.001364 is 1.1% of average load 0.120116 LDB: TIME 3146.03 LOAD: AVG 0.120116 MAX 0.176579 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.332 MB LDB: TIME 3146.03 LOAD: AVG 0.120116 MAX 0.176579 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.535 MB LDB: TIME 3146.03 LOAD: AVG 0.120116 MAX 0.176579 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3146.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3146.04 PRESSURE: 1197000 -210.472 -39.8905 56.9113 -39.8894 -109.253 45.7797 56.9129 45.7787 -137.675 GPRESSURE: 1197000 -94.6912 -4.55394 97.3852 -59.2622 -100.429 -70.1635 -18.57 99.8216 -157.111 PRESSAVG: 1197000 46.1829 -15.9976 17.2493 -15.9976 0.270431 -21.1463 17.2492 -21.1463 -39.1407 GPRESSAVG: 1197000 46.0634 -16.0199 17.1101 -15.8699 0.284826 -21.1657 17.6238 -21.273 -39.3209 TIMING: 1197000 CPU: 3144.24, 0.00262052/step Wall: 3144.24, 0.00262052/step, 6.4079 hours remaining, 207.601562 MB of memory in use. ENERGY: 1197000 648.8187 1957.8084 1823.1926 99.3659 -212763.9476 17897.6905 0.0000 0.0000 34588.7868 -155748.2847 299.4378 -190337.0715 -155660.1339 299.5504 -152.4667 -117.4104 562764.2549 2.4375 2.3424 PRESSURE: 1198000 -36.6345 89.2113 38.3826 89.2112 -103.626 23.6091 38.3817 23.6097 169.263 GPRESSURE: 1198000 -34.7636 123.328 44.7326 88.5138 -47.1515 27.4383 42.4875 2.32547 190.362 PRESSAVG: 1198000 -4.33712 2.70834 -6.25001 2.70837 20.8023 1.84709 -6.24999 1.8471 -2.6676 GPRESSAVG: 1198000 -4.29785 3.11858 -5.79883 2.93075 20.7845 1.9938 -6.53201 1.87497 -2.73067 TIMING: 1198000 CPU: 3146.84, 0.0025956/step Wall: 3146.84, 0.0025956/step, 6.34624 hours remaining, 207.601562 MB of memory in use. ENERGY: 1198000 650.4338 1863.1143 1870.8108 106.7655 -212517.5219 17978.8374 0.0000 0.0000 34679.9709 -155367.5893 300.2272 -190047.5602 -155271.6644 299.7495 9.6673 36.1489 560711.8856 4.5992 4.5853 PRESSURE: 1199000 -362.806 -5.22032 -51.5146 -5.22094 276.966 181.998 -51.5144 181.999 -94.679 GPRESSURE: 1199000 -279.323 8.20064 -74.5138 -1.99692 312.415 100.107 -8.70624 243.839 -109.386 PRESSAVG: 1199000 4.95342 -17.8629 16.0114 -17.8629 1.43489 21.8417 16.0114 21.8416 7.91934 GPRESSAVG: 1199000 4.91318 -17.9611 15.5897 -18.0203 1.20127 21.4248 16.2729 21.8724 8.12327 TIMING: 1199000 CPU: 3149.43, 0.00259699/step Wall: 3149.43, 0.00259699/step, 6.34893 hours remaining, 207.601562 MB of memory in use. ENERGY: 1199000 642.1091 1853.9932 1875.4287 110.4977 -212618.4223 18000.0458 0.0000 0.0000 34665.9726 -155470.3753 300.1060 -190136.3479 -155368.3427 299.8273 -60.1731 -25.4315 561633.1735 4.7692 4.7459 PRESSURE: 1200000 -164.218 -19.4385 -159.113 -19.4379 89.7222 53.6512 -159.113 53.6518 50.7436 GPRESSURE: 1200000 -91.7322 -20.2082 -113.634 -33.3057 127.323 28.7543 -133.872 94.655 30.7155 PRESSAVG: 1200000 5.77954 8.1159 15.2893 8.11597 8.91174 -7.67765 15.2893 -7.67767 -1.85142 GPRESSAVG: 1200000 5.63384 7.70506 14.9158 8.04943 9.00171 -7.543 15.1796 -7.55152 -2.03381 TIMING: 1200000 CPU: 3152.03, 0.0026013/step Wall: 3152.03, 0.0026013/step, 6.35873 hours remaining, 207.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200000 623.7168 1848.8277 1876.4862 126.0814 -212878.9123 18079.3246 0.0000 0.0000 34541.6519 -155782.8237 299.0297 -190324.4755 -155685.6862 299.6951 -7.9172 22.1021 560980.5246 4.2800 4.2006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200000 WRITING VELOCITIES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1200000 WRITING COORDINATES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 3156.22 LDB: ============== END OF LOAD BALANCING =============== 3156.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3156.22 LDB: ============= START OF LOAD BALANCING ============== 3156.48 LDB: Largest compute 5797 load 0.020796 is 17.3% of average load 0.120112 LDB: Average compute 0.001359 is 1.1% of average load 0.120112 LDB: TIME 3156.49 LOAD: AVG 0.120112 MAX 0.178701 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.742 MB LDB: TIME 3156.49 LOAD: AVG 0.120112 MAX 0.178701 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 3156.49 LOAD: AVG 0.120112 MAX 0.178701 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3156.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3156.5 PRESSURE: 1201000 -233.59 13.7811 -35.4703 13.7815 -41.5418 -101.745 -35.4701 -101.746 88.6648 GPRESSURE: 1201000 -221.028 -141.674 10.6587 65.7265 -9.45215 -136.938 -29.6187 -90.1825 146.864 PRESSAVG: 1201000 -4.82873 -10.5921 18.8651 -10.5921 6.69583 -10.3779 18.8651 -10.3779 -1.53546 GPRESSAVG: 1201000 -4.50453 -10.3774 19.5007 -10.5864 6.30974 -10.1626 18.9718 -10.3039 -1.51686 TIMING: 1201000 CPU: 3154.7, 0.00266053/step Wall: 3154.7, 0.00266053/step, 6.50279 hours remaining, 208.453125 MB of memory in use. ENERGY: 1201000 661.3213 1833.5866 1861.2047 90.8919 -212608.3459 18149.2625 0.0000 0.0000 34531.3838 -155480.6951 298.9408 -190012.0790 -155387.5698 299.3768 -62.1555 -27.8720 563538.0551 0.1105 0.0961 PRESSURE: 1202000 -1.43296 -18.9165 -88.0729 -18.9177 -21.6488 34.9392 -88.0723 34.9407 -111.38 GPRESSURE: 1202000 56.6686 -50.518 -115.352 -11.317 14.8253 44.8222 -33.2557 -29.7754 -120.714 PRESSAVG: 1202000 -10.4702 2.62966 -10.8393 2.62965 -0.218515 -19.5004 -10.8393 -19.5004 17.1502 GPRESSAVG: 1202000 -10.724 2.95035 -11.3677 2.87649 -0.081886 -19.8045 -11.0297 -19.3265 17.139 TIMING: 1202000 CPU: 3157.29, 0.00259604/step Wall: 3157.29, 0.00259604/step, 6.34444 hours remaining, 208.656250 MB of memory in use. ENERGY: 1202000 631.9612 1891.2032 1847.5351 91.4069 -212443.3073 17979.8996 0.0000 0.0000 34662.6972 -155338.6043 300.0776 -190001.3015 -155237.8018 300.4193 -44.8206 -16.4068 562917.5634 2.1539 2.1111 PRESSURE: 1203000 59.8597 -2.05727 89.2094 -2.05777 280.773 -80.474 89.2095 -80.4731 157.248 GPRESSURE: 1203000 96.3356 -17.8769 228.728 -62.1272 306.175 -54.9494 119.253 -78.134 175.985 PRESSAVG: 1203000 -10.074 35.8723 0.854652 35.8724 2.85143 11.7412 0.854696 11.7413 5.28582 GPRESSAVG: 1203000 -9.94096 35.6951 0.671914 35.9292 2.75598 12.1977 1.00661 11.754 5.19993 TIMING: 1203000 CPU: 3159.89, 0.00260001/step Wall: 3159.89, 0.00260001/step, 6.35342 hours remaining, 208.656250 MB of memory in use. ENERGY: 1203000 618.0737 1847.4694 1869.4331 116.4661 -212961.5213 18432.7348 0.0000 0.0000 34593.8700 -155483.4742 299.4818 -190077.3442 -155387.7120 299.5789 165.9604 192.8321 561045.3143 -0.6456 -0.6617 PRESSURE: 1204000 -361.998 185.617 4.44388 185.618 -35.6152 215.525 4.44415 215.524 -123.953 GPRESSURE: 1204000 -264.405 146.63 -31.8306 183.409 17.9685 248.735 60.552 152.993 -169.78 PRESSAVG: 1204000 -19.3476 19.9976 9.76196 19.9976 12.5236 2.8102 9.76195 2.81022 10.2143 GPRESSAVG: 1204000 -19.391 20.0258 9.73802 20.0289 12.5533 2.32438 9.27589 2.98559 10.3184 TIMING: 1204000 CPU: 3162.48, 0.00258949/step Wall: 3162.48, 0.00258949/step, 6.32698 hours remaining, 208.656250 MB of memory in use. ENERGY: 1204000 627.8166 1841.4616 1857.8036 122.3776 -212543.4489 17930.1530 0.0000 0.0000 34552.2059 -155611.6305 299.1211 -190163.8365 -155515.4284 299.8146 -173.8554 -138.7388 562570.8242 1.1301 1.1602 LDB: ============= START OF LOAD BALANCING ============== 3166.62 LDB: ============== END OF LOAD BALANCING =============== 3166.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3166.63 LDB: ============= START OF LOAD BALANCING ============== 3166.88 LDB: Largest compute 5797 load 0.020784 is 17.3% of average load 0.120175 LDB: Average compute 0.001358 is 1.1% of average load 0.120175 LDB: TIME 3166.89 LOAD: AVG 0.120175 MAX 0.175384 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.156 MB LDB: TIME 3166.89 LOAD: AVG 0.120175 MAX 0.175384 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: TIME 3166.89 LOAD: AVG 0.120175 MAX 0.175384 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3166.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3166.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1205000 WRITING COORDINATES TO RESTART FILE AT STEP 1205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1205000 -110.603 -4.46447 -45.6213 -4.46373 -22.1294 -131.662 -45.6207 -131.662 40.6683 GPRESSURE: 1205000 -62.9054 55.4712 -18.7194 -29.9885 25.0666 -112.508 -50.829 -75.6121 50.2623 PRESSAVG: 1205000 17.0409 9.35486 -19.7161 9.3549 22.7814 4.94029 -19.7161 4.94023 -39.6748 GPRESSAVG: 1205000 17.1847 9.45069 -19.9776 9.07293 22.8099 5.12828 -19.9097 4.97218 -39.691 TIMING: 1205000 CPU: 3165.11, 0.00262649/step Wall: 3165.11, 0.00262649/step, 6.41667 hours remaining, 205.875000 MB of memory in use. ENERGY: 1205000 653.9866 1869.7769 1855.1141 102.1951 -213122.8449 18198.3336 0.0000 0.0000 34596.1208 -155847.3178 299.5013 -190443.4386 -155748.8222 299.2872 -30.6878 4.1412 561924.3631 0.0492 0.1012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1205000 PRESSURE: 1206000 -242.971 -125.667 -87.1643 -125.667 -4.01966 196.723 -87.1636 196.723 -187.004 GPRESSURE: 1206000 -181.331 -52.5013 -76.5819 -178.556 22.6277 134.787 -70.9977 169.78 -169.598 PRESSAVG: 1206000 -8.52015 -21.1966 20.8544 -21.1966 10.2312 -3.44568 20.8544 -3.44568 3.13613 GPRESSAVG: 1206000 -8.39891 -21.0141 20.6848 -21.3704 9.97056 -3.48271 20.867 -3.59598 3.43032 TIMING: 1206000 CPU: 3167.7, 0.00259454/step Wall: 3167.7, 0.00259454/step, 6.3379 hours remaining, 205.875000 MB of memory in use. ENERGY: 1206000 688.3518 1849.4696 1853.8967 112.9462 -212822.9840 18125.0754 0.0000 0.0000 34339.4888 -155853.7555 297.2796 -190193.2443 -155762.8297 298.8434 -144.6648 -109.4340 563199.2479 1.6157 1.6673 PRESSURE: 1207000 88.1503 25.8251 69.4639 25.8241 -252.641 284.21 69.464 284.21 254.13 GPRESSURE: 1207000 162.848 74.7837 106.789 54.8628 -198.596 269.012 44.5627 208.67 235.064 PRESSAVG: 1207000 -24.3205 6.68453 2.64834 6.68449 -10.0058 22.0481 2.64831 22.0481 15.7031 GPRESSAVG: 1207000 -24.4514 6.14503 2.96373 7.07557 -9.93084 22.055 2.36938 22.1592 15.6285 TIMING: 1207000 CPU: 3170.3, 0.00259478/step Wall: 3170.3, 0.00259478/step, 6.33775 hours remaining, 205.875000 MB of memory in use. ENERGY: 1207000 631.8894 1919.6579 1843.2137 103.9854 -213302.8478 18266.3846 0.0000 0.0000 34618.9621 -155918.7548 299.6990 -190537.7169 -155826.5604 298.8116 29.8799 66.4387 561711.6356 -6.2077 -6.2512 PRESSURE: 1208000 12.7234 -7.64016 57.4468 -7.64077 -183.848 -32.1014 57.4456 -32.1021 -48.7032 GPRESSURE: 1208000 47.0686 57.6288 69.827 21.8318 -110.493 -47.8986 37.9338 -60.3058 -69.5749 PRESSAVG: 1208000 -10.945 11.3562 -14.5083 11.3562 28.2871 -26.3814 -14.5083 -26.3815 -11.5264 GPRESSAVG: 1208000 -11.0872 11.8492 -14.9644 11.4374 28.2664 -26.1684 -13.9352 -26.5066 -11.4051 TIMING: 1208000 CPU: 3172.89, 0.00259487/step Wall: 3172.89, 0.00259487/step, 6.33726 hours remaining, 205.875000 MB of memory in use. ENERGY: 1208000 654.8031 1953.3406 1856.7830 117.6974 -213134.0600 18318.1281 0.0000 0.0000 34572.5845 -155660.7234 299.2975 -190233.3079 -155569.0157 299.4467 -73.2758 -44.3331 563127.2988 1.9386 1.9247 LDB: ============= START OF LOAD BALANCING ============== 3177.03 LDB: ============== END OF LOAD BALANCING =============== 3177.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3177.04 LDB: ============= START OF LOAD BALANCING ============== 3177.3 LDB: Largest compute 5797 load 0.022368 is 18.6% of average load 0.120199 LDB: Average compute 0.001364 is 1.1% of average load 0.120199 LDB: TIME 3177.3 LOAD: AVG 0.120199 MAX 0.176858 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.695 MB LDB: TIME 3177.3 LOAD: AVG 0.120199 MAX 0.176858 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.895 MB LDB: TIME 3177.3 LOAD: AVG 0.120199 MAX 0.176858 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.895 MB LDB: ============== END OF LOAD BALANCING =============== 3177.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3177.31 PRESSURE: 1209000 -374.944 -32.9247 -84.9873 -32.9249 -71.6278 -114.959 -84.9867 -114.958 -65.7871 GPRESSURE: 1209000 -306.506 39.404 -92.2126 -108.301 -57.3509 -60.6196 -49.3035 -129.714 -56.8575 PRESSAVG: 1209000 30.9752 -9.95103 -10.1938 -9.95105 -24.9342 1.6787 -10.1938 1.67867 5.9415 GPRESSAVG: 1209000 30.8908 -10.2509 -10.0242 -10.2415 -24.7254 1.62658 -10.5249 1.96948 5.71501 TIMING: 1209000 CPU: 3175.51, 0.00261844/step Wall: 3175.51, 0.00261844/step, 6.3941 hours remaining, 207.933594 MB of memory in use. ENERGY: 1209000 628.8683 1890.3609 1853.8872 115.4655 -212908.1984 17980.5549 0.0000 0.0000 34481.4438 -155957.6178 298.5085 -190439.0616 -155863.0557 299.2505 -170.7861 -140.2381 561641.2631 3.9942 3.9601 PRESSURE: 1210000 67.7286 144.165 79.9014 144.165 246.443 -125.169 79.9009 -125.168 86.7028 GPRESSURE: 1210000 122.088 101.841 28.1036 171.594 250.12 -48.3782 138.863 -172.831 124.124 PRESSAVG: 1210000 -3.69495 -4.12429 -6.72199 -4.12423 -28.6263 -5.02716 -6.72196 -5.02715 37.3776 GPRESSAVG: 1210000 -3.57788 -4.19262 -7.18497 -3.93932 -29.2321 -5.10498 -6.50777 -5.00927 37.5669 TIMING: 1210000 CPU: 3178.11, 0.00260413/step Wall: 3178.11, 0.00260413/step, 6.35842 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210000 653.8121 1843.2315 1860.8990 109.3882 -213101.5063 18299.1667 0.0000 0.0000 34514.5877 -155820.4211 298.7954 -190335.0088 -155730.6659 298.6979 133.6247 165.4442 561027.0213 1.6854 1.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1210000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1210000 WRITING COORDINATES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1211000 136.345 -54.1206 -141.295 -54.1206 -202.096 -15.4192 -141.294 -15.4197 -166.36 GPRESSURE: 1211000 230.084 -39.8263 -127.58 -92.4031 -193.473 -53.6624 -109.627 64.5574 -166.286 PRESSAVG: 1211000 -32.7971 3.88559 -1.31029 3.88558 14.9629 -3.84598 -1.3103 -3.84596 10.4468 GPRESSAVG: 1211000 -32.7039 3.95593 -0.638668 3.67052 15.2464 -3.97382 -1.50088 -4.15932 10.2467 TIMING: 1211000 CPU: 3180.78, 0.00266433/step Wall: 3180.78, 0.00266433/step, 6.50467 hours remaining, 208.074219 MB of memory in use. ENERGY: 1211000 664.1231 1881.1737 1866.3765 116.9099 -213074.3978 18125.5224 0.0000 0.0000 34541.6572 -155878.6349 299.0298 -190420.2920 -155783.6839 299.3088 -77.3703 -43.2250 561039.9292 -2.4625 -2.4036 PRESSURE: 1212000 333.592 -89.8631 -31.0034 -89.8633 148.166 -73.3935 -31.0028 -73.3928 65.1415 GPRESSURE: 1212000 341.148 -100.5 18.2058 -32.1013 214.159 -80.513 -87.1157 4.91867 87.1004 PRESSAVG: 1212000 5.13967 9.27339 6.28168 9.27337 11.1969 -21.038 6.28165 -21.038 1.08163 GPRESSAVG: 1212000 5.03241 9.21813 6.04543 9.09542 11.1099 -21.3979 5.99507 -20.73 1.41796 TIMING: 1212000 CPU: 3183.38, 0.00259764/step Wall: 3183.38, 0.00259764/step, 6.34113 hours remaining, 208.074219 MB of memory in use. ENERGY: 1212000 638.8457 1878.2268 1855.6331 105.2347 -213377.7321 18403.4955 0.0000 0.0000 34595.2110 -155901.0854 299.4934 -190496.2963 -155804.0783 298.5179 182.2999 214.1359 561236.1209 5.8061 5.8534 LDB: ============= START OF LOAD BALANCING ============== 3187.52 LDB: ============== END OF LOAD BALANCING =============== 3187.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3187.52 LDB: ============= START OF LOAD BALANCING ============== 3187.78 LDB: Largest compute 5797 load 0.021799 is 18.1% of average load 0.120215 LDB: Average compute 0.001365 is 1.1% of average load 0.120215 LDB: TIME 3187.78 LOAD: AVG 0.120215 MAX 0.172402 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.109 MB LDB: TIME 3187.79 LOAD: AVG 0.120215 MAX 0.172402 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.18 MB LDB: TIME 3187.79 LOAD: AVG 0.120215 MAX 0.172402 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.18 MB LDB: ============== END OF LOAD BALANCING =============== 3187.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3187.79 PRESSURE: 1213000 -117.692 30.5605 17.7638 30.5602 129.714 -19.3705 17.7638 -19.3708 -58.5262 GPRESSURE: 1213000 -46.2741 24.3649 33.4679 -9.05082 149.444 -30.0329 58.3623 56.7692 -52.1027 PRESSAVG: 1213000 -35.1052 -8.89911 2.53488 -8.89913 16.4751 -34.1927 2.53486 -34.1928 -1.37087 GPRESSAVG: 1213000 -35.1738 -8.82276 2.87459 -9.07822 16.5082 -33.958 2.95109 -34.0809 -1.27749 TIMING: 1213000 CPU: 3185.99, 0.00261105/step Wall: 3185.99, 0.00261105/step, 6.37315 hours remaining, 209.003906 MB of memory in use. ENERGY: 1213000 627.8069 1831.4624 1843.1088 96.9481 -212776.1679 18129.2674 0.0000 0.0000 34637.0415 -155610.5329 299.8555 -190247.5744 -155510.4993 298.9678 -15.5015 17.0223 562119.0841 -6.6670 -6.6477 PRESSURE: 1214000 -252.375 31.1722 16.5915 31.172 -211.867 40.5083 16.5924 40.5078 45.4069 GPRESSURE: 1214000 -202.887 46.0298 -74.7186 16.349 -155.26 126.692 116.152 34.1636 43.1334 PRESSAVG: 1214000 9.52715 4.38368 19.7106 4.38366 -30.1448 -2.636 19.7106 -2.63598 12.3232 GPRESSAVG: 1214000 9.66138 4.5279 19.1452 4.70011 -30.466 -2.82804 19.9688 -2.73506 12.3173 TIMING: 1214000 CPU: 3188.58, 0.00259444/step Wall: 3188.58, 0.00259444/step, 6.33187 hours remaining, 209.207031 MB of memory in use. ENERGY: 1214000 642.6698 1912.9460 1846.1196 92.6606 -212512.0949 17912.9069 0.0000 0.0000 34602.9104 -155501.8816 299.5601 -190104.7921 -155413.6369 299.8462 -139.6116 -105.0046 562441.3253 -2.7648 -2.8291 PRESSURE: 1215000 -11.9619 -33.8133 90.1929 -33.8122 121.854 -133.27 90.1929 -133.269 -122.01 GPRESSURE: 1215000 44.2777 -50.0742 79.1641 -23.5351 144.881 -175.582 -5.48578 -69.9848 -122.998 PRESSAVG: 1215000 -30.9279 30.943 -5.40776 30.9429 35.9935 -1.51213 -5.40778 -1.51212 6.76186 GPRESSAVG: 1215000 -31.1545 30.5352 -4.71065 30.9132 36.1196 -1.60049 -5.77685 -1.4392 6.59721 TIMING: 1215000 CPU: 3191.18, 0.00259564/step Wall: 3191.18, 0.00259564/step, 6.33407 hours remaining, 209.207031 MB of memory in use. ENERGY: 1215000 632.8036 1899.8156 1849.5896 98.7589 -212864.7596 18170.1221 0.0000 0.0000 34644.0340 -155569.6357 299.9161 -190213.6697 -155479.4623 299.2208 -4.0394 22.0535 563297.2830 3.9425 3.8541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1215000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1215000 WRITING COORDINATES TO RESTART FILE AT STEP 1215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1216000 116.012 37.0209 -95.201 37.021 -96.5368 -116.866 -95.2012 -116.866 -143.163 GPRESSURE: 1216000 159.296 33.5128 -140.401 53.2277 -51.7609 -83.0993 -52.437 -90.8709 -129.473 PRESSAVG: 1216000 16.0768 -1.02426 -7.88993 -1.02429 -14.2413 -3.86538 -7.88991 -3.86541 -6.21203 GPRESSAVG: 1216000 15.825 -0.594351 -8.29288 -0.845523 -14.5513 -4.08457 -8.07095 -4.08274 -6.16349 TIMING: 1216000 CPU: 3193.85, 0.00267456/step Wall: 3193.85, 0.00267456/step, 6.52594 hours remaining, 209.207031 MB of memory in use. ENERGY: 1216000 643.4176 1873.1401 1852.5781 93.7174 -212938.0372 18309.1708 0.0000 0.0000 34508.9807 -155657.0324 298.7469 -190166.0131 -155564.0398 299.3937 -41.2292 -7.3129 562335.2061 -1.4588 -1.6299 LDB: ============= START OF LOAD BALANCING ============== 3197.99 LDB: ============== END OF LOAD BALANCING =============== 3198 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3198 LDB: ============= START OF LOAD BALANCING ============== 3198.26 LDB: Largest compute 5797 load 0.022573 is 18.8% of average load 0.120230 LDB: Average compute 0.001359 is 1.1% of average load 0.120230 LDB: TIME 3198.26 LOAD: AVG 0.12023 MAX 0.174894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.156 MB LDB: TIME 3198.26 LOAD: AVG 0.12023 MAX 0.174894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: TIME 3198.26 LOAD: AVG 0.12023 MAX 0.174894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: ============== END OF LOAD BALANCING =============== 3198.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3198.27 PRESSURE: 1217000 -98.9653 -56.2683 -1.8286 -56.2688 -337.167 45.0883 -1.82762 45.0873 -236.721 GPRESSURE: 1217000 -84.1321 -55.9958 -57.6953 1.42378 -278.918 101.871 29.1016 124.185 -201.494 PRESSAVG: 1217000 19.1094 -12.862 -10.7372 -12.862 -8.3795 20.81 -10.7372 20.81 -18.1494 GPRESSAVG: 1217000 19.1878 -13.1307 -10.3988 -12.6452 -8.1486 21.3921 -10.4561 20.7081 -18.2547 TIMING: 1217000 CPU: 3196.46, 0.00260901/step Wall: 3196.46, 0.00260901/step, 6.36525 hours remaining, 206.972656 MB of memory in use. ENERGY: 1217000 624.2492 1888.0574 1853.1402 114.4242 -212556.7041 17861.4771 0.0000 0.0000 34424.4552 -155790.9007 298.0152 -190215.3559 -155692.0908 299.1278 -224.2844 -188.1817 562727.0662 -2.4732 -2.4051 PRESSURE: 1218000 -196.609 -90.8175 20.2588 -90.8162 -324.767 -113.245 20.2575 -113.245 -221.313 GPRESSURE: 1218000 -173.03 -159.032 22.7711 -97.599 -245.046 -80.8738 17.1004 -141.769 -221.032 PRESSAVG: 1218000 -4.17895 -35.5922 9.16737 -35.5922 23.8633 -4.87797 9.16739 -4.87793 2.94756 GPRESSAVG: 1218000 -4.16635 -35.6929 9.19891 -35.5163 24.145 -5.21946 9.65528 -4.94403 2.49688 TIMING: 1218000 CPU: 3199.05, 0.002594/step Wall: 3199.05, 0.002594/step, 6.32792 hours remaining, 206.972656 MB of memory in use. ENERGY: 1218000 635.5946 1908.1190 1864.0363 121.0210 -212491.6408 17871.8403 0.0000 0.0000 34175.9041 -155915.1255 295.8634 -190091.0296 -155817.0200 298.8668 -247.5629 -213.0362 563632.0311 7.5440 7.4918 PRESSURE: 1219000 -44.6691 -140.214 -64.9253 -140.214 90.6066 -218.682 -64.925 -218.682 112.604 GPRESSURE: 1219000 -29.8543 -55.1579 -135.267 -172.663 193.443 -196.934 -21.8432 -207.561 86.98 PRESSAVG: 1219000 -17.9868 -5.7643 6.70489 -5.7643 14.8484 -19.587 6.70493 -19.5869 12.9201 GPRESSAVG: 1219000 -18.1232 -5.50714 6.42989 -5.97864 14.6588 -19.5188 6.94367 -19.5795 13.3942 TIMING: 1219000 CPU: 3201.65, 0.00259594/step Wall: 3201.65, 0.00259594/step, 6.33194 hours remaining, 206.972656 MB of memory in use. ENERGY: 1219000 584.9755 1899.6167 1868.2504 101.6316 -213011.1561 18146.0897 0.0000 0.0000 34417.4298 -155993.1624 297.9543 -190410.5921 -155901.1711 298.8082 52.8471 83.5230 560005.9166 3.2606 3.3100 PRESSURE: 1220000 -41.828 -48.2915 28.1377 -48.2929 302.949 17.7429 28.1381 17.744 252.426 GPRESSURE: 1220000 29.0856 -14.8813 101.517 -4.13951 319.299 37.6731 20.503 -34.0064 258.171 PRESSAVG: 1220000 -37.1863 -24.0788 -21.0014 -24.0788 8.41889 -19.2228 -21.0014 -19.2228 25.0617 GPRESSAVG: 1220000 -37.1348 -23.934 -21.1944 -23.9693 8.29002 -19.1862 -21.2287 -19.079 24.7902 TIMING: 1220000 CPU: 3204.25, 0.00259967/step Wall: 3204.25, 0.00259967/step, 6.34031 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220000 617.2295 1832.2937 1865.5068 96.2892 -213091.1780 18373.4343 0.0000 0.0000 34595.7094 -155710.7150 299.4977 -190306.4245 -155616.5949 299.1832 171.1822 202.1850 560756.5716 -1.2353 -1.3515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1220000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1220000 WRITING COORDINATES TO RESTART FILE AT STEP 1220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3208.41 LDB: ============== END OF LOAD BALANCING =============== 3208.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3208.41 LDB: ============= START OF LOAD BALANCING ============== 3208.67 LDB: Largest compute 5797 load 0.021835 is 18.2% of average load 0.120184 LDB: Average compute 0.001360 is 1.1% of average load 0.120184 LDB: TIME 3208.68 LOAD: AVG 0.120184 MAX 0.173134 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.234 MB LDB: TIME 3208.68 LOAD: AVG 0.120184 MAX 0.173134 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: TIME 3208.68 LOAD: AVG 0.120184 MAX 0.173134 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3208.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3208.68 PRESSURE: 1221000 -32.5902 -48.3752 -103.353 -48.3745 144.33 -60.6244 -103.355 -60.6239 -9.84401 GPRESSURE: 1221000 -3.10815 -146.105 -32.833 87.8258 179.275 -71.5408 -115.161 -63.9359 33.3439 PRESSAVG: 1221000 30.328 -22.6325 -17.4643 -22.6325 -15.8034 -20.0499 -17.4643 -20.0499 -3.82515 GPRESSAVG: 1221000 30.3098 -23.1655 -17.4291 -22.4205 -16.0413 -19.9993 -17.2448 -20.1735 -3.50089 TIMING: 1221000 CPU: 3206.88, 0.00262661/step Wall: 3206.88, 0.00262661/step, 6.40527 hours remaining, 207.171875 MB of memory in use. ENERGY: 1221000 640.9731 1848.1361 1898.6881 98.6190 -212981.4766 18141.7408 0.0000 0.0000 34245.8823 -156107.4374 296.4692 -190353.3197 -156011.3347 298.5354 33.9653 69.8370 561155.2029 3.5665 3.5892 PRESSURE: 1222000 -61.5801 206.602 -14.3667 206.603 241.183 313.725 -14.3666 313.726 255.824 GPRESSURE: 1222000 -52.3757 262.969 -66.488 3.83211 297.991 242.574 -16.5277 362.903 287.462 PRESSAVG: 1222000 -0.028563 -43.926 -25.1947 -43.926 3.11359 -14.5452 -25.1947 -14.5452 -6.21623 GPRESSAVG: 1222000 0.0519092 -43.0626 -24.9995 -44.5778 3.27177 -14.6029 -25.424 -14.449 -6.37169 TIMING: 1222000 CPU: 3209.47, 0.00259745/step Wall: 3209.47, 0.00259745/step, 6.33345 hours remaining, 207.171875 MB of memory in use. ENERGY: 1222000 646.1341 1959.7167 1853.8951 111.4350 -212956.7345 18386.2566 0.0000 0.0000 34493.8583 -155505.4388 298.6160 -189999.2971 -155415.0539 298.5537 145.1424 177.6926 562984.4772 -1.0437 -1.0160 PRESSURE: 1223000 -70.3254 -57.6719 -166.842 -57.6716 127.527 -65.9325 -166.842 -65.9321 -216.95 GPRESSURE: 1223000 2.29993 -18.7905 -237.955 -41.6616 133.645 -82.4086 -108.75 -64.622 -192.078 PRESSAVG: 1223000 -18.1475 -3.74398 -39.6473 -3.74401 9.44615 12.5988 -39.6473 12.5988 32.5174 GPRESSAVG: 1223000 -18.1741 -3.97601 -39.6897 -3.83603 9.52394 12.698 -39.8831 12.3819 32.6848 TIMING: 1223000 CPU: 3212.07, 0.0025927/step Wall: 3212.07, 0.0025927/step, 6.32114 hours remaining, 207.171875 MB of memory in use. ENERGY: 1223000 642.9660 1895.5400 1859.9510 110.2642 -212986.3268 18153.5516 0.0000 0.0000 34370.9766 -155953.0773 297.5522 -190324.0539 -155858.8574 299.0953 -53.2493 -18.7109 562449.8374 7.9387 8.0115 PRESSURE: 1224000 -244.077 79.8814 116.378 79.8816 152.762 -99.9691 116.378 -99.97 292.535 GPRESSURE: 1224000 -183.456 125.356 185.992 63.4152 145.859 -25.5746 82.6396 -93.5937 337.971 PRESSAVG: 1224000 -27.4179 17.4644 -17.4092 17.4644 -0.0435979 -9.53699 -17.4092 -9.53696 28.9756 GPRESSAVG: 1224000 -27.2816 17.4551 -17.0246 17.7065 0.100648 -9.29327 -17.6035 -9.42737 28.6657 TIMING: 1224000 CPU: 3214.66, 0.00259041/step Wall: 3214.66, 0.00259041/step, 6.31485 hours remaining, 207.171875 MB of memory in use. ENERGY: 1224000 616.8311 1880.3091 1844.3562 95.6787 -213339.1274 18408.8365 0.0000 0.0000 34743.9843 -155749.1315 300.7813 -190493.1159 -155647.5152 298.7309 67.0733 100.1247 562414.3839 0.5047 0.4949 LDB: ============= START OF LOAD BALANCING ============== 3218.8 LDB: ============== END OF LOAD BALANCING =============== 3218.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3218.8 LDB: ============= START OF LOAD BALANCING ============== 3219.06 LDB: Largest compute 5796 load 0.020751 is 17.3% of average load 0.120201 LDB: Average compute 0.001359 is 1.1% of average load 0.120201 LDB: TIME 3219.07 LOAD: AVG 0.120201 MAX 0.171557 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 3219.07 LOAD: AVG 0.120201 MAX 0.171557 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: TIME 3219.07 LOAD: AVG 0.120201 MAX 0.171557 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: ============== END OF LOAD BALANCING =============== 3219.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3219.07 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1225000 WRITING COORDINATES TO RESTART FILE AT STEP 1225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1225000 160.317 -85.7235 -20.6069 -85.722 40.3372 -40.7611 -20.6078 -40.7604 432.354 GPRESSURE: 1225000 168.819 -184.285 72.084 -7.17925 119.87 -114.237 52.9821 25.0741 446.647 PRESSAVG: 1225000 -1.21852 -7.73214 -2.35902 -7.73215 20.6488 -9.15962 -2.35903 -9.15962 -8.83741 GPRESSAVG: 1225000 -1.55269 -8.05069 -2.13892 -8.16002 20.6869 -9.50863 -1.92914 -9.00516 -8.37542 TIMING: 1225000 CPU: 3217.45, 0.00279108/step Wall: 3217.45, 0.00279108/step, 6.80327 hours remaining, 206.722656 MB of memory in use. ENERGY: 1225000 610.6552 1890.1910 1833.2960 95.5136 -213256.1542 18481.2376 0.0000 0.0000 34330.5023 -156014.7585 297.2018 -190345.2607 -155924.7226 299.1149 211.0025 245.1120 561163.6273 3.5309 3.5863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1225000 PRESSURE: 1226000 238.845 -213.694 162.198 -213.693 -62.9389 53.7532 162.198 53.7533 -131.669 GPRESSURE: 1226000 232.69 -199.637 98.8221 -221.042 12.3589 32.2569 232.086 17.4711 -93.529 PRESSAVG: 1226000 19.1901 29.4098 -21.0834 29.4098 -30.8512 14.3431 -21.0833 14.343 -0.639297 GPRESSAVG: 1226000 19.5675 29.2874 -21.2732 30.4835 -30.8654 14.4465 -21.2276 14.5278 -0.928263 TIMING: 1226000 CPU: 3220.15, 0.00269971/step Wall: 3220.15, 0.00269971/step, 6.5798 hours remaining, 206.722656 MB of memory in use. ENERGY: 1226000 615.7514 1902.3458 1848.2992 101.5528 -212827.1221 18071.6747 0.0000 0.0000 34227.1554 -156060.3428 296.3071 -190287.4983 -155966.4033 298.1464 14.7458 50.5065 560967.3286 -4.1001 -4.0754 PRESSURE: 1227000 74.3006 -157.737 14.1671 -157.736 -30.3145 97.6853 14.1675 97.6878 -250.192 GPRESSURE: 1227000 148.878 -96.5918 1.03495 -154.131 35.4558 104.463 37.374 54.1693 -283.277 PRESSAVG: 1227000 -10.9789 -9.65569 7.95922 -9.65567 -18.5388 4.02188 7.95921 4.02188 34.6575 GPRESSAVG: 1227000 -10.9341 -9.18508 7.77069 -10.1756 -19.0175 4.00119 8.41365 3.96071 34.9488 TIMING: 1227000 CPU: 3222.74, 0.00259537/step Wall: 3222.74, 0.00259537/step, 6.32477 hours remaining, 206.722656 MB of memory in use. ENERGY: 1227000 638.6882 1859.4284 1825.8204 92.2447 -212957.1168 17944.5973 0.0000 0.0000 34594.6883 -156001.6495 299.4889 -190596.3378 -155907.5153 297.8452 -68.7352 -32.9810 561560.1968 1.7133 1.6657 PRESSURE: 1228000 -4.45532 99.3326 58.2608 99.3327 -115.35 -66.9431 58.2611 -66.9432 -71.1841 GPRESSURE: 1228000 39.7655 42.465 -5.48869 183.506 -109.715 -89.4009 90.1375 -94.7414 -31.4824 PRESSAVG: 1228000 17.1927 2.73241 9.88668 2.73242 -39.4566 0.88318 9.88669 0.883213 10.0273 GPRESSAVG: 1228000 17.569 2.68333 10.3809 2.35287 -39.396 1.18354 9.53981 0.653082 9.76056 TIMING: 1228000 CPU: 3225.34, 0.00259387/step Wall: 3225.34, 0.00259387/step, 6.3204 hours remaining, 206.722656 MB of memory in use. ENERGY: 1228000 626.2827 1885.0551 1852.4798 105.5299 -212627.5185 17948.4696 0.0000 0.0000 34646.8040 -155562.8973 299.9400 -190209.7013 -155464.8455 299.3829 -63.6632 -33.8108 561377.7341 -4.0789 -4.0222 LDB: ============= START OF LOAD BALANCING ============== 3229.48 LDB: ============== END OF LOAD BALANCING =============== 3229.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3229.48 LDB: ============= START OF LOAD BALANCING ============== 3229.74 LDB: Largest compute 5797 load 0.021512 is 17.9% of average load 0.120202 LDB: Average compute 0.001355 is 1.1% of average load 0.120202 LDB: TIME 3229.75 LOAD: AVG 0.120202 MAX 0.171515 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 3229.75 LOAD: AVG 0.120202 MAX 0.171515 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 3229.75 LOAD: AVG 0.120202 MAX 0.171515 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3229.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3229.75 PRESSURE: 1229000 111.829 -5.10169 105.346 -5.10039 -64.9563 53.6119 105.346 53.6106 164.915 GPRESSURE: 1229000 173.505 -5.23918 104.086 -25.2739 -17.025 34.3425 71.4884 131.878 156.156 PRESSAVG: 1229000 5.75222 30.2832 13.1514 30.2832 11.5138 -22.788 13.1514 -22.788 -0.785549 GPRESSAVG: 1229000 5.23601 30.0713 12.5748 30.8845 11.6565 -23.0314 12.9027 -22.4424 -0.524444 TIMING: 1229000 CPU: 3227.95, 0.00260865/step Wall: 3227.95, 0.00260865/step, 6.35569 hours remaining, 208.000000 MB of memory in use. ENERGY: 1229000 623.0074 1910.6188 1860.3701 101.0765 -213013.1397 18323.4271 0.0000 0.0000 34632.2446 -155562.3953 299.8140 -190194.6399 -155471.0591 300.1171 70.5961 104.2121 562071.4317 5.4935 5.4560 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1230000 WRITING COORDINATES TO RESTART FILE AT STEP 1230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1230000 118.467 62.9832 36.0328 62.9829 -22.8096 -6.45526 36.033 -6.45456 -390.844 GPRESSURE: 1230000 163.86 100.718 34.8905 -58.8465 56.7652 -72.8852 30.5643 65.1199 -417.252 PRESSAVG: 1230000 4.00637 -17.5254 6.81634 -17.5254 -9.17411 -2.20297 6.81637 -2.20298 2.47966 GPRESSAVG: 1230000 4.21158 -17.1913 7.02974 -17.2647 -9.11677 -2.00001 7.03591 -2.53158 2.37817 TIMING: 1230000 CPU: 3232.17, 0.00422206/step Wall: 3232.17, 0.00422206/step, 10.2854 hours remaining, 208.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230000 667.9715 1896.3458 1864.1312 106.2576 -212698.1167 18031.2690 0.0000 0.0000 34426.5598 -155705.5818 298.0334 -190132.1416 -155610.2522 299.1024 -98.3957 -65.5423 563106.9239 -0.8960 -0.8423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1230000 PRESSURE: 1231000 -151.587 63.8156 6.91682 63.8155 173.421 -111.127 6.91561 -111.128 96.2957 GPRESSURE: 1231000 -107.235 83.1611 -72.315 70.0759 127.878 -106.796 71.8518 -31.9132 190.708 PRESSAVG: 1231000 26.3957 -4.38319 -30.1773 -4.3832 -38.2297 5.67197 -30.1773 5.67198 8.23924 GPRESSAVG: 1231000 26.7099 -4.06384 -30.3033 -4.7772 -38.551 5.65504 -30.1144 5.6814 8.27959 TIMING: 1231000 CPU: 3234.78, 0.00261073/step Wall: 3234.78, 0.00261073/step, 6.35931 hours remaining, 208.070312 MB of memory in use. ENERGY: 1231000 632.7955 1910.0269 1844.4800 114.0096 -213398.6026 18474.3081 0.0000 0.0000 34504.3699 -155918.6126 298.7070 -190422.9825 -155823.9110 298.9183 39.3765 70.4506 562227.8302 -1.1983 -1.1872 PRESSURE: 1232000 47.5705 73.4719 142.984 73.4711 94.413 7.26356 142.984 7.26318 -106.273 GPRESSURE: 1232000 130.532 -25.5998 120.532 37.868 120.718 96.6621 166.452 -50.2308 -116.464 PRESSAVG: 1232000 24.8631 2.80577 13.6018 2.80578 -11.6179 15.9146 13.6019 15.9146 -12.7628 GPRESSAVG: 1232000 24.8928 2.76614 13.8943 2.94925 -11.4905 15.7853 13.0726 16.1407 -12.8452 TIMING: 1232000 CPU: 3237.38, 0.002598/step Wall: 3237.38, 0.002598/step, 6.32758 hours remaining, 208.070312 MB of memory in use. ENERGY: 1232000 644.9790 1886.6480 1830.9840 107.8407 -212925.6216 18309.5170 0.0000 0.0000 34658.8759 -155486.7771 300.0446 -190145.6530 -155388.4036 298.9789 11.9035 44.9288 564074.4003 0.1608 0.1857 LDB: ============= START OF LOAD BALANCING ============== 3241.52 LDB: ============== END OF LOAD BALANCING =============== 3241.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3241.52 LDB: ============= START OF LOAD BALANCING ============== 3241.78 LDB: Largest compute 5797 load 0.020948 is 17.4% of average load 0.120217 LDB: Average compute 0.001350 is 1.1% of average load 0.120217 LDB: TIME 3241.78 LOAD: AVG 0.120217 MAX 0.168702 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.871 MB LDB: TIME 3241.78 LOAD: AVG 0.120217 MAX 0.168702 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.871 MB LDB: TIME 3241.78 LOAD: AVG 0.120217 MAX 0.168702 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.871 MB LDB: ============== END OF LOAD BALANCING =============== 3241.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3241.79 PRESSURE: 1233000 31.9879 35.9108 -27.9812 35.9109 94.3279 9.40078 -27.981 9.40137 -75.8231 GPRESSURE: 1233000 62.0117 -9.73493 38.5251 1.3161 202.36 4.24873 -53.9055 -3.59204 -109.651 PRESSAVG: 1233000 15.1132 -19.6656 0.305822 -19.6656 -12.1689 -21.3696 0.305819 -21.3696 3.27326 GPRESSAVG: 1233000 15.2031 -20.0328 0.314468 -19.4221 -12.3018 -21.4404 0.668997 -21.069 3.21322 TIMING: 1233000 CPU: 3239.98, 0.0026054/step Wall: 3239.98, 0.0026054/step, 6.34486 hours remaining, 207.988281 MB of memory in use. ENERGY: 1233000 663.8261 1885.9035 1849.9307 109.2267 -213006.6320 18339.4314 0.0000 0.0000 34551.0545 -155607.2592 299.1111 -190158.3137 -155519.3246 299.6990 16.8309 51.5736 562938.7716 2.0725 2.0382 PRESSURE: 1234000 -95.9017 135.749 6.11449 135.75 53.8609 -21.5924 6.11455 -21.5923 20.3237 GPRESSURE: 1234000 -45.7582 123.334 -14.063 92.6964 113.262 -41.7597 16.4848 -24.9868 13.8554 PRESSAVG: 1234000 23.2283 65.3677 5.31384 65.3677 7.53042 -34.7684 5.31385 -34.7684 -12.8442 GPRESSAVG: 1234000 23.5673 65.3838 5.22258 65.1904 7.58948 -34.7297 5.33623 -35.1958 -13.1309 TIMING: 1234000 CPU: 3242.57, 0.00258798/step Wall: 3242.57, 0.00258798/step, 6.30173 hours remaining, 208.187500 MB of memory in use. ENERGY: 1234000 629.1399 1844.2817 1879.7308 106.0398 -212986.9308 18251.2316 0.0000 0.0000 34441.7211 -155834.7859 298.1646 -190276.5069 -155741.9667 298.9510 -7.2390 27.1196 563463.8810 5.9715 6.0086 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1235000 WRITING COORDINATES TO RESTART FILE AT STEP 1235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1235000 103.481 -48.9385 261.221 -48.9391 175.275 119.474 261.221 119.474 96.1473 GPRESSURE: 1235000 105.945 -129.876 202.615 -53.8057 179.103 126.875 233.805 142.477 185.096 PRESSAVG: 1235000 18.5102 3.79649 -0.709655 3.79646 3.16078 -15.2835 -0.709654 -15.2835 0.466892 GPRESSAVG: 1235000 18.1268 3.5634 -0.566584 4.05956 3.20224 -15.3975 -0.86811 -14.6268 0.618402 TIMING: 1235000 CPU: 3245.25, 0.00268166/step Wall: 3245.25, 0.00268166/step, 6.52909 hours remaining, 208.187500 MB of memory in use. ENERGY: 1235000 632.5129 1866.5195 1866.7048 99.0989 -213151.4132 18233.4759 0.0000 0.0000 34672.7537 -155780.3476 300.1647 -190453.1013 -155684.6857 298.2084 124.9676 156.7148 560603.0267 7.3793 7.3158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1235000 PRESSURE: 1236000 -139.252 -81.9842 -1.83143 -81.9855 58.586 -143.065 -1.83059 -143.065 -6.90935 GPRESSURE: 1236000 -81.9297 -58.9085 65.4073 -101.144 103.175 24.4929 20.1198 -189.19 -4.20691 PRESSAVG: 1236000 -3.7464 15.5884 -32.218 15.5884 -5.49418 13.8305 -32.218 13.8306 29.7315 GPRESSAVG: 1236000 -3.8513 16.1086 -32.0798 15.5619 -5.46093 14.2739 -32.1398 13.4715 29.7364 TIMING: 1236000 CPU: 3247.87, 0.00261329/step Wall: 3247.87, 0.00261329/step, 6.36192 hours remaining, 208.187500 MB of memory in use. ENERGY: 1236000 640.6920 1888.7997 1831.9295 114.3035 -212655.9618 17901.3032 0.0000 0.0000 34695.2541 -155583.6798 300.3595 -190278.9339 -155488.4062 299.3242 -29.1917 5.6795 560151.6389 6.8303 6.8081 LDB: ============= START OF LOAD BALANCING ============== 3252.01 LDB: ============== END OF LOAD BALANCING =============== 3252.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3252.01 LDB: ============= START OF LOAD BALANCING ============== 3252.27 LDB: Largest compute 5796 load 0.020013 is 16.7% of average load 0.120145 LDB: Average compute 0.001358 is 1.1% of average load 0.120145 LDB: TIME 3252.27 LOAD: AVG 0.120145 MAX 0.170293 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.48 MB LDB: TIME 3252.27 LOAD: AVG 0.120145 MAX 0.170293 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: TIME 3252.27 LOAD: AVG 0.120145 MAX 0.170293 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3252.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3252.28 PRESSURE: 1237000 -41.5203 -61.0029 69.7108 -61.0019 272.094 -54.7968 69.7092 -54.7979 -45.8538 GPRESSURE: 1237000 0.224437 -107.218 107.078 6.22199 319.747 -24.1914 43.2404 18.9689 -47.2688 PRESSAVG: 1237000 -28.592 -5.32549 11.9449 -5.32551 21.5368 16.356 11.9449 16.356 4.63011 GPRESSAVG: 1237000 -28.6124 -5.14714 12.0251 -6.11876 21.2998 16.0288 11.7328 16.3538 4.64942 TIMING: 1237000 CPU: 3250.47, 0.00260441/step Wall: 3250.47, 0.00260441/step, 6.33958 hours remaining, 208.714844 MB of memory in use. ENERGY: 1237000 641.6811 1825.2108 1862.6483 118.4134 -212917.5316 18309.2096 0.0000 0.0000 34375.5352 -155784.8332 297.5916 -190160.3684 -155686.6091 299.3485 61.5732 90.9009 562208.3746 -0.8084 -0.8877 PRESSURE: 1238000 -4.90399 84.4686 -135.103 84.4682 -111.379 -26.4289 -135.103 -26.4294 85.4628 GPRESSURE: 1238000 14.9904 20.2509 -16.0658 90.7208 -137.839 43.9791 -197.972 -98.5179 178.186 PRESSAVG: 1238000 31.1844 23.3864 13.1123 23.3865 -44.8479 4.2417 13.1123 4.24169 6.1103 GPRESSAVG: 1238000 30.9222 23.1305 13.1708 24.0375 -44.4545 4.32974 13.4675 4.03058 6.02328 TIMING: 1238000 CPU: 3253.06, 0.00259415/step Wall: 3253.06, 0.00259415/step, 6.31387 hours remaining, 208.785156 MB of memory in use. ENERGY: 1238000 618.9359 1951.0287 1886.2791 119.6287 -212671.4727 17984.1923 0.0000 0.0000 34414.5051 -155696.9029 297.9290 -190111.4080 -155602.4221 299.3897 -10.2734 18.4455 561464.2933 -2.5177 -2.5030 PRESSURE: 1239000 -236.517 -69.0923 22.4453 -69.0931 -52.0066 -246.668 22.4451 -246.666 -3.91772 GPRESSURE: 1239000 -126.641 -106.351 45.1315 -97.5566 -48.787 -245.039 33.1791 -260.977 -1.68146 PRESSAVG: 1239000 -43.6487 14.6599 11.6974 14.6599 11.2929 -14.4048 11.6975 -14.4048 22.1053 GPRESSAVG: 1239000 -43.6826 14.3981 11.2937 14.3302 11.1141 -14.1364 11.4796 -14.282 22.0863 TIMING: 1239000 CPU: 3255.66, 0.00259322/step Wall: 3255.66, 0.00259322/step, 6.31089 hours remaining, 208.785156 MB of memory in use. ENERGY: 1239000 617.5351 1857.3816 1881.2929 116.8356 -213159.1741 18105.9351 0.0000 0.0000 34772.2506 -155807.9432 301.0260 -190580.1938 -155707.8523 298.9063 -97.4803 -59.0366 560812.8395 -3.4168 -3.4941 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1240000 WRITING COORDINATES TO RESTART FILE AT STEP 1240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1240000 -87.2529 27.6635 -27.2436 27.662 11.4649 14.7565 -27.2444 14.7563 50.2256 GPRESSURE: 1240000 -19.8662 33.4098 7.22643 -16.6246 59.0597 56.5018 32.0544 -64.9784 38.1728 PRESSAVG: 1240000 -4.47947 -6.17859 2.21238 -6.1786 12.1211 -11.6403 2.21237 -11.6403 10.6556 GPRESSAVG: 1240000 -4.79506 -6.22483 2.57695 -6.28462 12.0864 -12.1135 2.02444 -11.5067 10.8731 TIMING: 1240000 CPU: 3258.37, 0.00271353/step Wall: 3258.37, 0.00271353/step, 6.60292 hours remaining, 208.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240000 636.1553 1902.6244 1839.9061 96.1651 -213001.6671 18164.4142 0.0000 0.0000 34417.2276 -155945.1744 297.9526 -190362.4020 -155849.3578 299.0327 -8.5208 25.7888 561717.5958 6.0990 6.0548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1240000 LDB: ============= START OF LOAD BALANCING ============== 3262.51 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3262.51 LDB: =============== DONE WITH MIGRATION ================ 3262.52 LDB: ============= START OF LOAD BALANCING ============== 3262.78 LDB: Largest compute 5796 load 0.021209 is 17.7% of average load 0.120129 LDB: Average compute 0.001361 is 1.1% of average load 0.120129 LDB: TIME 3262.78 LOAD: AVG 0.120129 MAX 0.16895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.871 MB LDB: TIME 3262.78 LOAD: AVG 0.120129 MAX 0.16895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 3262.78 LOAD: AVG 0.120129 MAX 0.16895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3262.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3262.79 PRESSURE: 1241000 -184.638 -57.2998 101.542 -57.2999 -58.3764 127.145 101.541 127.146 71.3243 GPRESSURE: 1241000 -115.99 1.33133 46.0497 -102.216 -36.2564 150.84 134.234 74.1826 83.3635 PRESSAVG: 1241000 10.9043 33.069 -1.45564 33.069 -6.21102 -6.04134 -1.45563 -6.04134 8.09908 GPRESSAVG: 1241000 11.1327 33.2325 -1.73871 33.0497 -6.1795 -5.51535 -1.64775 -5.91653 8.03478 TIMING: 1241000 CPU: 3260.98, 0.00261307/step Wall: 3260.98, 0.00261307/step, 6.35775 hours remaining, 207.941406 MB of memory in use. ENERGY: 1241000 654.9704 1842.3565 1845.1895 103.8189 -213056.2125 18171.7652 0.0000 0.0000 34833.6650 -155604.4471 301.5577 -190438.1120 -155519.6369 299.3519 -57.2300 -22.9609 562314.5703 4.2641 4.3293 PRESSURE: 1242000 -178.36 263.924 35.7328 263.925 34.2171 50.2175 35.7327 50.2161 -88.3652 GPRESSURE: 1242000 -157.75 260.711 61.565 250.216 69.3549 28.422 56.5375 55.8011 -51.1337 PRESSAVG: 1242000 30.3314 13.9458 -2.46084 13.9458 -46.5343 22.4258 -2.46082 22.4258 20.2386 GPRESSAVG: 1242000 30.2572 13.6236 -2.3276 13.7919 -46.3829 21.8469 -2.52213 22.5987 20.1714 TIMING: 1242000 CPU: 3263.58, 0.00259451/step Wall: 3263.58, 0.00259451/step, 6.31186 hours remaining, 207.941406 MB of memory in use. ENERGY: 1242000 637.5102 1831.3887 1856.0293 108.2055 -213043.8771 18226.6773 0.0000 0.0000 34634.8576 -155749.2086 299.8366 -190384.0662 -155657.0455 299.9607 -77.5028 -46.5097 562503.3188 1.3452 1.3486 PRESSURE: 1243000 -103.253 -18.2926 -13.1946 -18.2922 62.3881 24.6201 -13.196 24.6176 -104.773 GPRESSURE: 1243000 -91.7301 16.6345 -18.9427 -56.5155 143.578 17.1689 -39.0003 -14.7603 -95.5704 PRESSAVG: 1243000 -3.13805 4.3984 25.5028 4.3984 28.4404 -4.4233 25.5028 -4.42329 -12.2527 GPRESSAVG: 1243000 -2.89852 4.58087 26.0871 4.68092 28.229 -4.21875 25.5049 -4.89838 -12.146 TIMING: 1243000 CPU: 3266.17, 0.00258971/step Wall: 3266.17, 0.00258971/step, 6.29948 hours remaining, 207.941406 MB of memory in use. ENERGY: 1243000 636.3282 1951.9216 1833.9899 98.7087 -212727.0801 18029.3217 0.0000 0.0000 34477.7109 -155699.0991 298.4762 -190176.8100 -155598.2782 298.9472 -48.5459 -14.5743 560914.9178 4.3499 4.3948 PRESSURE: 1244000 -71.3227 16.0981 -124.372 16.0984 -74.673 19.5894 -124.371 19.5899 -17.0228 GPRESSURE: 1244000 -22.3616 76.3316 -141.55 0.139804 -102.264 47.0448 -198.751 12.4264 62.5372 PRESSAVG: 1244000 11.893 28.4592 -4.25517 28.4592 1.17345 19.7444 -4.25515 19.7444 -6.17947 GPRESSAVG: 1244000 11.6544 28.8038 -4.61407 28.2439 1.71707 19.5411 -3.70083 19.8514 -6.42927 TIMING: 1244000 CPU: 3268.76, 0.00259072/step Wall: 3268.76, 0.00259072/step, 6.3012 hours remaining, 207.941406 MB of memory in use. ENERGY: 1244000 604.8275 1894.6938 1829.9818 111.5719 -212654.6548 18122.4222 0.0000 0.0000 34675.1833 -155415.9744 300.1857 -190091.1577 -155328.0214 299.3309 -54.3395 -20.6961 563422.6687 2.2956 2.3141 LDB: ============= START OF LOAD BALANCING ============== 3272.9 LDB: ============== END OF LOAD BALANCING =============== 3272.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3272.9 LDB: ============= START OF LOAD BALANCING ============== 3273.16 LDB: Largest compute 5796 load 0.021575 is 17.9% of average load 0.120215 LDB: Average compute 0.001367 is 1.1% of average load 0.120215 LDB: TIME 3273.16 LOAD: AVG 0.120215 MAX 0.169213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.969 MB LDB: TIME 3273.16 LOAD: AVG 0.120215 MAX 0.169213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: TIME 3273.16 LOAD: AVG 0.120215 MAX 0.169213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: ============== END OF LOAD BALANCING =============== 3273.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3273.17 PRESSURE: 1245000 63.3883 -135.522 78.8689 -135.521 347.845 -173.91 78.8693 -173.911 378.573 GPRESSURE: 1245000 88.5705 -143.604 105.705 -182.812 361.538 -44.5054 28.8293 -298.683 445.719 PRESSAVG: 1245000 -23.8553 12.1909 -23.0223 12.1909 -9.44753 -1.55004 -23.0223 -1.55002 40.4145 GPRESSAVG: 1245000 -23.6929 11.9798 -22.5009 12.1883 -10.0248 -1.38896 -23.7072 -1.59433 40.6506 TIMING: 1245000 CPU: 3271.36, 0.00259946/step Wall: 3271.36, 0.00259946/step, 6.32174 hours remaining, 208.714844 MB of memory in use. ENERGY: 1245000 662.5391 1885.8429 1834.3282 96.2760 -213474.5957 18728.7065 0.0000 0.0000 34631.2937 -155635.6092 299.8058 -190266.9030 -155549.3366 299.8779 263.2685 298.6093 562020.7562 2.3706 2.3109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1245000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1245000 WRITING COORDINATES TO RESTART FILE AT STEP 1245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1246000 -138.861 -131.304 -60.3329 -131.304 48.4645 63.4111 -60.3347 63.4111 -308.817 GPRESSURE: 1246000 -120.845 -151.331 -41.012 -182.405 126.633 69.8262 -19.0631 90.7829 -309.759 PRESSAVG: 1246000 1.3655 -8.89303 -15.4696 -8.89303 -11.8165 9.39184 -15.4696 9.39188 33.0326 GPRESSAVG: 1246000 1.2213 -9.00368 -15.6356 -8.84634 -11.5923 9.23629 -15.3139 9.7889 33.0472 TIMING: 1246000 CPU: 3274.21, 0.00285674/step Wall: 3274.21, 0.00285674/step, 6.94663 hours remaining, 208.785156 MB of memory in use. ENERGY: 1246000 644.7585 1874.2459 1853.1441 92.7571 -212170.4463 17805.1391 0.0000 0.0000 34543.3566 -155357.0449 299.0445 -189900.4015 -155266.4044 299.3115 -133.0713 -101.3239 563316.2431 7.5272 7.5587 PRESSURE: 1247000 22.9299 -71.896 29.8853 -71.896 -70.1908 -252.613 29.8847 -252.613 -38.0849 GPRESSURE: 1247000 9.87266 -110.895 -6.09056 -72.5353 -12.038 -211.877 15.882 -216.25 -7.40838 PRESSAVG: 1247000 -12.8339 -19.296 -20.6061 -19.296 43.2758 23.6043 -20.6061 23.6043 -30.5476 GPRESSAVG: 1247000 -12.7038 -19.3755 -21.1228 -19.1366 42.9045 23.3611 -20.508 23.3126 -30.4042 TIMING: 1247000 CPU: 3276.81, 0.00259721/step Wall: 3276.81, 0.00259721/step, 6.31482 hours remaining, 208.785156 MB of memory in use. ENERGY: 1247000 632.2570 1835.3403 1839.7924 114.8475 -212005.6544 17966.8064 0.0000 0.0000 34887.5204 -154729.0905 302.0239 -189616.6109 -154638.1117 301.1291 -28.4486 -3.1912 564613.2617 -0.0352 -0.0678 PRESSURE: 1248000 -137.126 125.253 -76.2887 125.254 91.2719 -8.01815 -76.2877 -8.01893 225.286 GPRESSURE: 1248000 -67.2082 178.71 -85.8965 57.7866 106.857 10.3816 -71.8838 -23.5415 230.482 PRESSAVG: 1248000 34.3086 -18.5486 -14.4289 -18.5485 -13.6312 16.6049 -14.4289 16.6049 -17.2655 GPRESSAVG: 1248000 34.273 -18.6381 -14.578 -18.7675 -13.4894 16.6286 -14.3769 16.4213 -17.2547 TIMING: 1248000 CPU: 3279.4, 0.00259104/step Wall: 3279.4, 0.00259104/step, 6.29911 hours remaining, 208.785156 MB of memory in use. ENERGY: 1248000 643.6110 1911.2333 1855.4109 128.2694 -212471.7147 18279.4159 0.0000 0.0000 34835.2621 -154818.5120 301.5715 -189653.7742 -154725.5533 301.8104 59.8105 90.0434 563085.9037 1.1373 1.1763 LDB: ============= START OF LOAD BALANCING ============== 3283.54 LDB: ============== END OF LOAD BALANCING =============== 3283.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3283.55 LDB: ============= START OF LOAD BALANCING ============== 3283.81 LDB: Largest compute 5796 load 0.021892 is 18.2% of average load 0.120190 LDB: Average compute 0.001367 is 1.1% of average load 0.120190 LDB: TIME 3283.81 LOAD: AVG 0.12019 MAX 0.170365 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 3283.81 LOAD: AVG 0.12019 MAX 0.170365 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: TIME 3283.81 LOAD: AVG 0.12019 MAX 0.170365 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: ============== END OF LOAD BALANCING =============== 3283.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3283.82 PRESSURE: 1249000 -158.557 82.3783 20.6842 82.3786 -52.8838 -104.467 20.685 -104.465 -149.841 GPRESSURE: 1249000 -125.463 89.8293 -12.6498 24.6949 -40.1562 18.8715 33.7738 -143.781 -105.607 PRESSAVG: 1249000 43.5654 -21.13 28.5612 -21.13 -34.5324 -13.1654 28.5612 -13.1654 5.46415 GPRESSAVG: 1249000 43.0619 -20.9931 28.7982 -21.019 -34.0645 -12.9277 28.4254 -13.2111 5.39759 TIMING: 1249000 CPU: 3282.01, 0.0026051/step Wall: 3282.01, 0.0026051/step, 6.33257 hours remaining, 206.972656 MB of memory in use. ENERGY: 1249000 661.4089 1810.1870 1856.6818 111.1403 -212558.8537 18060.9601 0.0000 0.0000 34479.7343 -155578.7414 298.4937 -190058.4757 -155484.0156 300.3126 -120.4273 -90.4088 562666.0242 4.8324 4.7983 PRESSURE: 1250000 -260.397 -133.982 139.364 -133.981 -141.078 209.143 139.364 209.143 109.445 GPRESSURE: 1250000 -244.666 -142.704 199.376 -157.597 -80.9756 190.79 18.0504 207.156 122.053 PRESSAVG: 1250000 16.7112 -30.8917 13.0681 -30.8917 -15.4038 -0.8307 13.0681 -0.83076 -2.17402 GPRESSAVG: 1250000 16.9269 -31.3457 12.5591 -30.6472 -15.8157 -0.893445 13.141 -0.780811 -2.05736 TIMING: 1250000 CPU: 3284.6, 0.00259269/step Wall: 3284.6, 0.00259269/step, 6.30168 hours remaining, 207.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250000 651.8516 1881.1167 1832.2781 97.0887 -212981.7167 18111.0767 0.0000 0.0000 34752.9013 -155655.4037 300.8585 -190408.3050 -155562.0259 300.3246 -97.3432 -67.8628 563323.0372 -0.2889 -0.3154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1250000 WRITING COORDINATES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1251000 18.5737 -61.8174 -40.7613 -61.8165 -277.591 64.8067 -40.7597 64.8066 -289.403 GPRESSURE: 1251000 -5.39681 -34.712 11.0816 -41.7128 -239.857 104.426 -10.9566 56.7736 -210.565 PRESSAVG: 1251000 14.9802 -7.76688 -8.54709 -7.76691 -25.3545 -12.3225 -8.54707 -12.3224 10.3573 GPRESSAVG: 1251000 14.8037 -7.39927 -7.86796 -7.74932 -25.13 -12.1067 -8.79374 -12.3238 10.3176 TIMING: 1251000 CPU: 3287.2, 0.00260145/step Wall: 3287.2, 0.00260145/step, 6.32224 hours remaining, 207.175781 MB of memory in use. ENERGY: 1251000 629.7465 1850.2764 1882.3774 106.5571 -212363.6410 17841.5197 0.0000 0.0000 34428.4061 -155624.7576 298.0494 -190053.1638 -155530.7520 299.5407 -182.8068 -151.9396 563474.4106 -0.0057 -0.0029 PRESSURE: 1252000 -176.023 53.9231 31.5391 53.9216 -115.793 69.4655 31.5393 69.4654 -69.5765 GPRESSURE: 1252000 -123.009 23.4857 8.46762 111.098 -79.4573 75.6786 -29.1813 87.7588 -61.3374 PRESSAVG: 1252000 -6.97408 -15.3736 -14.9684 -15.3736 16.9726 -0.802733 -14.9684 -0.802754 -9.04223 GPRESSAVG: 1252000 -6.76592 -15.4533 -15.2793 -15.7514 16.8221 -1.16132 -15.2413 -0.252716 -9.17909 TIMING: 1252000 CPU: 3289.79, 0.00258369/step Wall: 3289.79, 0.00258369/step, 6.27837 hours remaining, 207.175781 MB of memory in use. ENERGY: 1252000 632.3379 1875.8684 1839.8208 105.9251 -212796.3942 18002.6114 0.0000 0.0000 34464.6160 -155875.2146 298.3628 -190339.8306 -155782.4614 298.7824 -120.4641 -87.9345 561594.9768 0.3188 0.2924 LDB: ============= START OF LOAD BALANCING ============== 3293.92 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3293.92 LDB: =============== DONE WITH MIGRATION ================ 3293.93 LDB: ============= START OF LOAD BALANCING ============== 3294.19 LDB: Largest compute 5797 load 0.021978 is 18.3% of average load 0.120161 LDB: Average compute 0.001366 is 1.1% of average load 0.120161 LDB: TIME 3294.19 LOAD: AVG 0.120161 MAX 0.166558 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.664 MB LDB: TIME 3294.19 LOAD: AVG 0.120161 MAX 0.166558 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.664 MB LDB: TIME 3294.19 LOAD: AVG 0.120161 MAX 0.166558 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.664 MB LDB: ============== END OF LOAD BALANCING =============== 3294.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3294.2 PRESSURE: 1253000 -117.826 70.3037 -85.9594 70.3046 -157.272 35.0697 -85.9602 35.0697 -256.857 GPRESSURE: 1253000 -90.4873 52.6694 -71.6795 89.2873 -98.3352 60.3235 -38.618 124.966 -239.779 PRESSAVG: 1253000 4.07364 33.8921 11.3059 33.8921 1.00502 10.4312 11.3059 10.4313 -11.2795 GPRESSAVG: 1253000 4.26462 34.0213 11.2665 33.9872 1.03616 9.92437 11.8054 10.5135 -11.1079 TIMING: 1253000 CPU: 3292.39, 0.00260238/step Wall: 3292.39, 0.00260238/step, 6.32305 hours remaining, 208.714844 MB of memory in use. ENERGY: 1253000 651.3384 1883.5278 1862.5715 104.0601 -212409.4977 17901.1637 0.0000 0.0000 34369.1002 -155637.7360 297.5359 -190006.8362 -155544.4714 298.8423 -177.3184 -142.8673 562802.8354 -2.0669 -1.9357 PRESSURE: 1254000 203.57 60.0148 -142.579 60.0156 105.795 7.39242 -142.579 7.39281 -55.6771 GPRESSURE: 1254000 201.489 100.769 -120.974 71.2654 156.043 -0.0483102 -93.673 -144.855 -8.18582 PRESSAVG: 1254000 -3.24597 9.95321 -18.0535 9.95322 8.73247 -1.76774 -18.0536 -1.76776 -12.7244 GPRESSAVG: 1254000 -3.60897 9.9414 -18.084 10.0065 8.88005 -1.30798 -18.2903 -1.76815 -12.6065 TIMING: 1254000 CPU: 3294.98, 0.00259311/step Wall: 3294.98, 0.00259311/step, 6.29981 hours remaining, 208.714844 MB of memory in use. ENERGY: 1254000 629.5642 1895.6633 1837.7394 107.1651 -213280.4416 18435.7870 0.0000 0.0000 34494.4286 -155880.0941 298.6209 -190374.5226 -155787.8870 298.8403 84.5627 116.4487 562038.0498 -2.4126 -2.4451 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1255000 WRITING COORDINATES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1255000 -84.4784 64.3054 34.7818 64.3052 -201.834 47.0333 34.7825 47.0338 88.6874 GPRESSURE: 1255000 -103.058 93.3341 102.814 24.2349 -90.7678 46.4981 31.8767 25.3871 80.9213 PRESSAVG: 1255000 -11.066 3.24392 17.5283 3.244 17.9624 12.4444 17.5283 12.4443 2.37587 GPRESSAVG: 1255000 -10.8601 3.09793 17.5967 3.32926 18.0615 12.5047 17.2898 12.0655 1.97219 TIMING: 1255000 CPU: 3297.63, 0.00264967/step Wall: 3297.63, 0.00264967/step, 6.43649 hours remaining, 208.839844 MB of memory in use. ENERGY: 1255000 645.6139 1867.8313 1872.9662 91.0553 -212815.9632 17962.3393 0.0000 0.0000 34554.7048 -155821.4523 299.1427 -190376.1572 -155736.5910 298.9377 -65.8750 -37.6347 561684.4761 3.0908 3.0579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1255000 WRITING VELOCITIES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1256000 139.466 86.1234 149.891 86.1238 -103.151 92.9074 149.89 92.9084 91.0595 GPRESSURE: 1256000 169.28 38.5687 162.401 55.948 -133.546 130.473 128.229 147.244 189.702 PRESSAVG: 1256000 31.0379 13.3032 46.643 13.3032 -17.1882 -0.47754 46.643 -0.477554 -3.3683 GPRESSAVG: 1256000 31.3135 13.015 46.58 13.4321 -17.3954 -0.274393 46.8791 -0.0807962 -3.32678 TIMING: 1256000 CPU: 3300.23, 0.00259854/step Wall: 3300.23, 0.00259854/step, 6.31158 hours remaining, 208.839844 MB of memory in use. ENERGY: 1256000 631.7087 1832.2049 1848.3777 101.2005 -213057.3508 18288.5961 0.0000 0.0000 34639.5377 -155715.7251 299.8771 -190355.2628 -155617.7533 298.9721 42.4582 75.1455 563160.3174 3.4938 3.5304 LDB: ============= START OF LOAD BALANCING ============== 3304.37 LDB: ============== END OF LOAD BALANCING =============== 3304.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3304.37 LDB: ============= START OF LOAD BALANCING ============== 3304.63 LDB: Largest compute 5796 load 0.021878 is 18.2% of average load 0.120186 LDB: Average compute 0.001361 is 1.1% of average load 0.120186 LDB: TIME 3304.64 LOAD: AVG 0.120186 MAX 0.169289 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.676 MB LDB: TIME 3304.64 LOAD: AVG 0.120186 MAX 0.169289 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: TIME 3304.64 LOAD: AVG 0.120186 MAX 0.169289 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: ============== END OF LOAD BALANCING =============== 3304.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3304.64 PRESSURE: 1257000 146.738 -126.457 106.443 -126.456 106.269 31.7591 106.443 31.7596 67.8379 GPRESSURE: 1257000 173.755 -80.4449 111.432 -105.418 182.819 46.3794 139.364 -14.812 71.6861 PRESSAVG: 1257000 20.6209 -10.3677 6.18797 -10.3677 -19.9267 -0.965961 6.18798 -0.965941 4.75187 GPRESSAVG: 1257000 20.5979 -9.92334 6.01508 -10.3671 -19.88 -1.06307 5.96999 -0.796893 4.55068 TIMING: 1257000 CPU: 3302.84, 0.00260582/step Wall: 3302.84, 0.00260582/step, 6.32852 hours remaining, 207.746094 MB of memory in use. ENERGY: 1257000 631.0505 1850.3900 1837.0808 105.8342 -213121.3244 18378.2440 0.0000 0.0000 34632.3547 -155686.3702 299.8150 -190318.7249 -155585.8768 298.7893 106.9484 142.7534 562451.0855 1.8153 1.7562 PRESSURE: 1258000 -373.984 -121.1 11.8389 -121.1 -276.225 143.827 11.8398 143.827 46.7693 GPRESSURE: 1258000 -263.71 -95.5148 -21.9422 -92.1545 -301.486 134.506 76.2621 136.773 62.0432 PRESSAVG: 1258000 -2.85268 -14.0603 15.5054 -14.0603 38.3574 5.88655 15.5054 5.88662 -41.1992 GPRESSAVG: 1258000 -2.85479 -14.0679 15.5199 -14.3832 38.2601 5.95429 15.4581 5.93221 -41.2686 TIMING: 1258000 CPU: 3305.43, 0.00259054/step Wall: 3305.43, 0.00259054/step, 6.29069 hours remaining, 207.945312 MB of memory in use. ENERGY: 1258000 666.1916 1905.3684 1865.0127 101.0767 -212511.3237 17928.1366 0.0000 0.0000 34677.9554 -155367.5823 300.2097 -190045.5377 -155269.1335 299.1987 -201.1466 -167.7176 562323.3394 -1.8982 -1.9544 PRESSURE: 1259000 -13.3472 19.7739 34.8282 19.7732 -144.37 -75.2742 34.8285 -75.2737 -236.984 GPRESSURE: 1259000 -34.6294 -46.0429 49.9229 -13.4364 -122.308 -74.9068 27.2414 -65.6807 -143.733 PRESSAVG: 1259000 -13.9235 -27.877 -16.9914 -27.877 5.59349 -5.27699 -16.9914 -5.27701 9.4942 GPRESSAVG: 1259000 -14.1417 -28.103 -17.0184 -27.707 5.83238 -5.6617 -16.6997 -5.28079 9.64268 TIMING: 1259000 CPU: 3308.02, 0.00259762/step Wall: 3308.02, 0.00259762/step, 6.30716 hours remaining, 207.945312 MB of memory in use. ENERGY: 1259000 629.4051 1897.0719 1841.1088 111.6149 -212819.2973 17960.2991 0.0000 0.0000 34775.8290 -155603.9685 301.0570 -190379.7975 -155509.3890 300.2173 -131.5672 -100.2237 561982.2499 0.3881 0.4444 PRESSURE: 1260000 -19.57 95.4315 -42.9591 95.4305 7.50099 -101.302 -42.9585 -101.303 79.4874 GPRESSURE: 1260000 25.6522 20.8926 5.80103 121.535 84.2008 -88.7199 -61.4691 -65.2056 58.4692 PRESSAVG: 1260000 23.6465 -4.02174 29.6038 -4.02174 -32.1677 -19.4236 29.6038 -19.4235 -1.32388 GPRESSAVG: 1260000 23.5439 -3.92445 30.0422 -4.16493 -32.3934 -18.984 29.6444 -19.6519 -1.11697 TIMING: 1260000 CPU: 3310.62, 0.00259776/step Wall: 3310.62, 0.00259776/step, 6.30677 hours remaining, 207.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260000 644.7503 1884.0241 1860.1220 109.0486 -213238.5551 18345.4486 0.0000 0.0000 34654.3895 -155740.7720 300.0057 -190395.1615 -155645.3437 298.9349 22.4728 56.1074 561186.9895 -3.2817 -3.3221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1260000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1260000 WRITING COORDINATES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3314.81 LDB: ============== END OF LOAD BALANCING =============== 3314.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3314.81 LDB: ============= START OF LOAD BALANCING ============== 3315.07 LDB: Largest compute 5796 load 0.023271 is 19.4% of average load 0.120061 LDB: Average compute 0.001368 is 1.1% of average load 0.120061 LDB: TIME 3315.08 LOAD: AVG 0.120061 MAX 0.169192 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.258 MB LDB: TIME 3315.08 LOAD: AVG 0.120061 MAX 0.169192 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: TIME 3315.08 LOAD: AVG 0.120061 MAX 0.169192 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3315.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3315.08 PRESSURE: 1261000 65.4491 346.525 -3.24921 346.525 -164.861 -150.072 -3.24996 -150.074 130.292 GPRESSURE: 1261000 119.228 353.587 -29.5357 332.733 -116.844 -154.024 90.9415 -123.393 125.611 PRESSAVG: 1261000 -2.0649 21.6761 8.34561 21.6761 15.9756 -5.28972 8.34559 -5.28974 -17.1161 GPRESSAVG: 1261000 -1.89719 21.8764 8.43753 21.3354 16.1855 -5.42076 8.4366 -4.97663 -17.3197 TIMING: 1261000 CPU: 3313.28, 0.00265727/step Wall: 3313.28, 0.00265727/step, 6.45052 hours remaining, 207.875000 MB of memory in use. ENERGY: 1261000 644.1006 1912.7665 1852.9282 108.5762 -213649.8073 18387.7994 0.0000 0.0000 34597.9431 -156145.6932 299.5171 -190743.6363 -156043.8838 298.1639 10.2931 42.6647 562144.2369 -1.0685 -1.0105 PRESSURE: 1262000 -185.942 -10.6845 105.035 -10.6852 16.5459 -96.3621 105.035 -96.3611 257.906 GPRESSURE: 1262000 -150.787 -32.7512 92.0614 55.9353 74.905 -110.932 37.4571 -140.26 281.676 PRESSAVG: 1262000 14.623 16.093 -12.3808 16.093 -51.4748 19.3461 -12.3808 19.3461 42.4835 GPRESSAVG: 1262000 14.8415 16.6614 -12.9754 16.099 -51.5226 19.2314 -12.247 19.1951 42.5679 TIMING: 1262000 CPU: 3315.87, 0.00259526/step Wall: 3315.87, 0.00259526/step, 6.29927 hours remaining, 208.074219 MB of memory in use. ENERGY: 1262000 617.2670 1897.8982 1856.0235 99.7118 -213200.8572 18347.0871 0.0000 0.0000 34283.8807 -156098.9890 296.7982 -190382.8697 -156009.7112 297.9925 29.5034 68.5982 561743.0629 1.8772 1.9623 PRESSURE: 1263000 -381.974 47.3901 22.3051 47.3894 87.55 -51.6749 22.3054 -51.6735 165.117 GPRESSURE: 1263000 -343.188 86.6592 -61.926 58.5303 90.5758 -107.087 98.1944 -67.8471 209.676 PRESSAVG: 1263000 -13.5008 10.5793 11.4429 10.5793 -9.65224 8.62825 11.4429 8.62821 23.4613 GPRESSAVG: 1263000 -13.4153 10.1368 11.699 11.0872 -9.62932 9.04581 11.4365 8.71584 23.1281 TIMING: 1263000 CPU: 3318.47, 0.00259813/step Wall: 3318.47, 0.00259813/step, 6.30552 hours remaining, 208.074219 MB of memory in use. ENERGY: 1263000 660.0088 1855.6882 1842.4725 107.9450 -212931.1613 18111.7682 0.0000 0.0000 34779.2748 -155574.0039 301.0869 -190353.2786 -155480.1000 298.9203 -43.1023 -14.3120 561195.7424 0.1027 0.0278 PRESSURE: 1264000 3.91052 -77.8413 105.688 -77.8414 -135.167 12.9107 105.689 12.911 7.23431 GPRESSURE: 1264000 -9.24695 -102.893 175.717 -95.9577 -83.433 38.1538 32.5904 107.815 59.4742 PRESSAVG: 1264000 -6.92116 -2.65739 -41.0932 -2.65734 1.12125 -10.4014 -41.0932 -10.4015 7.77973 GPRESSAVG: 1264000 -7.14166 -2.76444 -40.6828 -2.58193 1.35722 -10.3077 -41.2292 -10.3069 7.80157 TIMING: 1264000 CPU: 3321.07, 0.00259556/step Wall: 3321.07, 0.00259556/step, 6.29855 hours remaining, 208.074219 MB of memory in use. ENERGY: 1264000 646.0801 1845.7670 1859.9771 101.5898 -212791.1225 18204.3224 0.0000 0.0000 34515.5385 -155617.8476 298.8037 -190133.3862 -155526.4737 299.2411 -41.3407 -11.0686 562710.9767 0.6599 0.6724 LDB: ============= START OF LOAD BALANCING ============== 3325.21 LDB: ============== END OF LOAD BALANCING =============== 3325.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3325.21 LDB: ============= START OF LOAD BALANCING ============== 3325.47 LDB: Largest compute 5796 load 0.022815 is 19.0% of average load 0.120129 LDB: Average compute 0.001363 is 1.1% of average load 0.120129 LDB: TIME 3325.47 LOAD: AVG 0.120129 MAX 0.167157 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 3325.47 LOAD: AVG 0.120129 MAX 0.167157 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 3325.47 LOAD: AVG 0.120129 MAX 0.167157 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3325.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3325.48 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1265000 WRITING COORDINATES TO RESTART FILE AT STEP 1265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1265000 20.1171 -142.622 108.952 -142.623 -134.137 14.0884 108.953 14.0901 -50.2498 GPRESSURE: 1265000 79.8621 -181.636 72.3749 -197.272 -114.221 13.3605 176.892 22.6118 -29.4331 PRESSAVG: 1265000 1.4732 1.87203 -20.3401 1.87204 8.17626 10.2219 -20.3401 10.2219 -0.28116 GPRESSAVG: 1265000 1.68772 1.72147 -20.521 1.54076 8.09101 10.1146 -20.616 10.5326 -0.233019 TIMING: 1265000 CPU: 3323.69, 0.00261996/step Wall: 3323.69, 0.00261996/step, 6.35704 hours remaining, 208.453125 MB of memory in use. ENERGY: 1265000 623.8761 1832.5990 1863.1555 106.5440 -212622.2026 18037.0699 0.0000 0.0000 34549.1139 -155609.8442 299.0943 -190158.9581 -155518.3737 299.0379 -54.7566 -21.2641 563147.9320 3.1228 3.1819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1265000 PRESSURE: 1266000 -325.288 108.294 115.356 108.294 -223.619 43.9815 115.356 43.98 -284.607 GPRESSURE: 1266000 -344.093 112.534 47.3587 99.7642 -174.977 93.1799 117.345 -32.0564 -217.858 PRESSAVG: 1266000 -12.9129 -19.1237 11.6896 -19.1237 0.641019 -8.55808 11.6896 -8.5581 -8.27525 GPRESSAVG: 1266000 -12.9119 -19.1589 11.6512 -18.868 0.763317 -8.40806 12.1306 -9.04711 -8.3801 TIMING: 1266000 CPU: 3326.28, 0.00259666/step Wall: 3326.28, 0.00259666/step, 6.2998 hours remaining, 208.453125 MB of memory in use. ENERGY: 1266000 622.2777 1867.8172 1853.5753 104.2834 -212153.6864 17635.0791 0.0000 0.0000 34845.8718 -155224.7818 301.6634 -190070.6536 -155132.6401 299.8121 -277.8380 -245.6429 563322.6753 -6.8491 -6.8429 PRESSURE: 1267000 14.6319 -155.387 305.305 -155.387 -209.812 -104.815 305.305 -104.816 167.359 GPRESSURE: 1267000 107.161 -216.365 261.807 -151.539 -224.85 -145.091 347.338 -14.1396 183.883 PRESSAVG: 1267000 22.2616 -22.6014 -4.03037 -22.6014 -36.1735 34.3371 -4.03035 34.3371 1.72543 GPRESSAVG: 1267000 22.4268 -22.6834 -3.58554 -22.491 -36.4097 34.1359 -4.44779 34.575 1.79325 TIMING: 1267000 CPU: 3328.88, 0.00259744/step Wall: 3328.88, 0.00259744/step, 6.30095 hours remaining, 208.453125 MB of memory in use. ENERGY: 1267000 643.7571 1925.7388 1863.5064 107.0685 -212590.7926 18200.0613 0.0000 0.0000 34610.6376 -155240.0229 299.6269 -189850.6605 -155143.3743 300.5858 -9.2736 22.0647 563193.9478 -4.0622 -4.0632 PRESSURE: 1268000 -52.0975 22.9557 15.3785 22.9568 -118.176 -62.3241 15.3782 -62.3236 -232.216 GPRESSURE: 1268000 0.0795176 29.5035 -3.3496 45.3514 -106.327 -61.7457 6.92358 -65.4379 -197.891 PRESSAVG: 1268000 2.47712 14.114 20.1279 14.114 -4.02717 11.7138 20.1279 11.7138 -8.66156 GPRESSAVG: 1268000 2.63022 14.2402 19.6898 13.913 -4.02462 11.7388 20.8053 11.7954 -8.78589 TIMING: 1268000 CPU: 3331.47, 0.00259301/step Wall: 3331.47, 0.00259301/step, 6.2895 hours remaining, 208.710938 MB of memory in use. ENERGY: 1268000 641.7738 1905.3326 1853.4141 108.2367 -212645.9862 18057.7220 0.0000 0.0000 34636.0552 -155443.4519 299.8470 -190079.5071 -155351.2994 300.0461 -134.1632 -101.3793 563562.2497 -3.4039 -3.3934 LDB: ============= START OF LOAD BALANCING ============== 3335.61 LDB: ============== END OF LOAD BALANCING =============== 3335.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3335.61 LDB: ============= START OF LOAD BALANCING ============== 3335.87 LDB: Largest compute 5796 load 0.022890 is 19.1% of average load 0.120124 LDB: Average compute 0.001361 is 1.1% of average load 0.120124 LDB: TIME 3335.88 LOAD: AVG 0.120124 MAX 0.169349 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.039 MB LDB: TIME 3335.88 LOAD: AVG 0.120124 MAX 0.169349 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: TIME 3335.88 LOAD: AVG 0.120124 MAX 0.169349 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: ============== END OF LOAD BALANCING =============== 3335.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3335.89 PRESSURE: 1269000 -87.1982 20.0507 -106.707 20.0512 -101.125 104.576 -106.707 104.577 302.591 GPRESSURE: 1269000 -44.5397 -55.7354 -162.248 71.6671 -82.4821 65.434 -143.191 159.531 347.928 PRESSAVG: 1269000 1.32057 -16.7329 9.99102 -16.7329 -19.1163 13.2843 9.991 13.2843 20.2687 GPRESSAVG: 1269000 1.29396 -16.5768 9.78421 -16.2741 -18.9328 13.0266 9.91161 13.1229 19.9218 TIMING: 1269000 CPU: 3334.08, 0.00260363/step Wall: 3334.08, 0.00260363/step, 6.31454 hours remaining, 208.312500 MB of memory in use. ENERGY: 1269000 602.8601 1860.2346 1881.7768 117.6407 -212503.3841 18036.4571 0.0000 0.0000 34806.8249 -155197.5900 301.3254 -190004.4149 -155094.3294 300.5645 38.0894 73.6354 563843.3217 0.8243 0.7610 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1270000 WRITING COORDINATES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1270000 -107.162 26.2154 153.789 26.215 -313.201 46.2399 153.789 46.2397 -300.426 GPRESSURE: 1270000 -34.7871 30.4317 141.998 -42.3307 -273.306 64.6251 150.986 94.6014 -312.737 PRESSAVG: 1270000 23.7776 22.2756 19.7112 22.2756 -13.1077 1.83893 19.7112 1.83889 -6.84417 GPRESSAVG: 1270000 23.6603 22.1511 19.8731 22.0446 -13.1599 1.72537 19.5266 2.27725 -6.70794 TIMING: 1270000 CPU: 3336.73, 0.00265325/step Wall: 3336.73, 0.00265325/step, 6.43413 hours remaining, 208.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270000 642.0413 1866.1991 1825.3902 111.0779 -212316.1525 17830.8613 0.0000 0.0000 34602.9025 -155437.6803 299.5600 -190040.5828 -155339.6657 299.8117 -240.2628 -206.9433 564948.7870 1.2752 1.2642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1270000 WRITING VELOCITIES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1271000 -175.386 129.454 92.6128 129.453 -224.034 -61.2353 92.6134 -61.2363 -11.1189 GPRESSURE: 1271000 -187.698 77.7785 90.2819 120.069 -168.547 -8.72797 16.1618 -22.015 40.0211 PRESSAVG: 1271000 -7.16137 15.0189 14.5181 15.0189 1.83563 -11.7378 14.5182 -11.7378 4.66093 GPRESSAVG: 1271000 -7.23488 15.0228 14.4438 15.1371 1.86789 -11.9316 14.353 -11.7905 4.73095 TIMING: 1271000 CPU: 3339.33, 0.00260282/step Wall: 3339.33, 0.00260282/step, 6.3111 hours remaining, 208.511719 MB of memory in use. ENERGY: 1271000 648.1418 1869.1552 1851.2282 108.2482 -212403.8060 17900.6266 0.0000 0.0000 34637.7310 -155388.6751 299.8615 -190026.4061 -155293.1762 300.4013 -136.8462 -105.4082 562262.5667 -0.2216 -0.2120 PRESSURE: 1272000 -59.0318 122.956 -89.9529 122.956 -16.3144 -103.501 -89.9537 -103.501 162.674 GPRESSURE: 1272000 -60.876 152.378 -76.4346 13.0755 71.0033 -56.5554 -31.0597 -144.78 186.183 PRESSAVG: 1272000 -34.0155 -27.1621 1.53252 -27.1621 3.21968 5.75898 1.53253 5.75899 11.3875 GPRESSAVG: 1272000 -34.2191 -26.7575 1.8061 -27.5573 3.29092 5.68 1.16678 5.28431 11.4258 TIMING: 1272000 CPU: 3341.92, 0.00259047/step Wall: 3341.92, 0.00259047/step, 6.28045 hours remaining, 208.511719 MB of memory in use. ENERGY: 1272000 636.6495 1873.2924 1872.1173 100.1862 -213086.4241 18168.1516 0.0000 0.0000 34564.1525 -155871.8747 299.2245 -190436.0271 -155778.8641 299.3029 29.1092 65.4367 561850.1461 -6.4694 -6.5008 LDB: ============= START OF LOAD BALANCING ============== 3346.07 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3346.07 LDB: =============== DONE WITH MIGRATION ================ 3346.07 LDB: ============= START OF LOAD BALANCING ============== 3346.33 LDB: Largest compute 5797 load 0.023639 is 19.7% of average load 0.120189 LDB: Average compute 0.001370 is 1.1% of average load 0.120189 LDB: TIME 3346.33 LOAD: AVG 0.120189 MAX 0.168998 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.461 MB LDB: TIME 3346.33 LOAD: AVG 0.120189 MAX 0.168998 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.461 MB LDB: TIME 3346.33 LOAD: AVG 0.120189 MAX 0.168998 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.461 MB LDB: ============== END OF LOAD BALANCING =============== 3346.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3346.34 PRESSURE: 1273000 -117.256 -56.2356 -44.4526 -56.2351 -28.7943 71.1471 -44.4513 71.1478 206.258 GPRESSURE: 1273000 -110.562 -53.793 -1.33979 -20.4199 63.381 26.0558 2.07989 107.238 208.237 PRESSAVG: 1273000 -16.0314 -8.12773 23.9801 -8.12773 -7.31528 7.51785 23.9801 7.51789 16.6529 GPRESSAVG: 1273000 -15.7396 -8.20674 23.6331 -7.64705 -7.14369 7.73671 23.8537 7.76202 16.446 TIMING: 1273000 CPU: 3344.53, 0.00260323/step Wall: 3344.53, 0.00260323/step, 6.31066 hours remaining, 210.058594 MB of memory in use. ENERGY: 1273000 634.4950 1897.0561 1857.5018 102.5195 -212876.2632 18310.0100 0.0000 0.0000 34256.8080 -155817.8728 296.5638 -190074.6808 -155727.2261 298.9596 20.0691 53.6852 561233.9907 -2.2313 -2.1458 PRESSURE: 1274000 -59.2294 -57.9725 -154.548 -57.973 -72.3038 119.17 -154.549 119.169 -31.4166 GPRESSURE: 1274000 -107.363 -74.3537 -205.349 -14.9757 23.2701 82.1512 -129.549 129.689 10.7992 PRESSAVG: 1274000 13.2885 -28.0885 18.356 -28.0885 -8.71802 11.2563 18.356 11.2563 -2.67108 GPRESSAVG: 1274000 13.1363 -28.7508 18.5683 -27.8788 -8.81932 10.8469 18.3941 12.015 -2.65227 TIMING: 1274000 CPU: 3347.13, 0.00259814/step Wall: 3347.13, 0.00259814/step, 6.2976 hours remaining, 210.070312 MB of memory in use. ENERGY: 1274000 656.8978 1852.1137 1894.7513 97.1173 -213018.9034 18133.2137 0.0000 0.0000 34457.5531 -155927.2566 298.3017 -190384.8096 -155835.3787 298.5313 -54.3166 -24.4313 563405.6326 0.6331 0.5549 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1275000 WRITING COORDINATES TO RESTART FILE AT STEP 1275000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1275000 -138.189 50.2785 -20.8308 50.2777 31.1233 -107.259 -20.8303 -107.257 -19.7614 GPRESSURE: 1275000 -62.4684 103.411 -5.67532 -16.1478 6.82021 -108.003 -8.54654 -178.367 33.2853 PRESSAVG: 1275000 9.1551 -0.620178 -10.5854 -0.620163 4.41754 29.0607 -10.5854 29.0607 -12.0882 GPRESSAVG: 1275000 9.29405 -0.55818 -10.4333 -0.564169 4.24397 29.3738 -10.5022 28.7068 -11.7384 TIMING: 1275000 CPU: 3349.75, 0.00262318/step Wall: 3349.75, 0.00262318/step, 6.35756 hours remaining, 210.070312 MB of memory in use. ENERGY: 1275000 638.6138 1948.0746 1875.3429 97.6534 -212901.9045 18184.7327 0.0000 0.0000 34624.1852 -155533.3019 299.7442 -190157.4871 -155444.4664 299.1600 -42.2757 -7.4543 561470.2564 0.4948 0.5999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1275000 WRITING VELOCITIES TO RESTART FILE AT STEP 1275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1276000 -151.545 -15.1552 6.1359 -15.1548 157.015 -157.726 6.13522 -157.725 77.0239 GPRESSURE: 1276000 -205.305 -110.748 -13.9992 82.6094 214.288 -184.856 75.7615 -159.296 179.403 PRESSAVG: 1276000 14.291 -14.6125 33.4548 -14.6125 13.4074 -2.74266 33.4548 -2.74268 -22.4825 GPRESSAVG: 1276000 14.5646 -14.3838 33.155 -14.6698 13.2144 -2.88127 33.9253 -2.46391 -22.652 TIMING: 1276000 CPU: 3352.35, 0.00260434/step Wall: 3352.35, 0.00260434/step, 6.31117 hours remaining, 210.070312 MB of memory in use. ENERGY: 1276000 665.3795 1938.0011 1825.5846 121.5778 -212997.9059 18212.7935 0.0000 0.0000 34706.2893 -155528.2803 300.4550 -190234.5696 -155432.6201 300.4924 27.4979 62.7952 562113.5561 1.7386 1.7090 LDB: ============= START OF LOAD BALANCING ============== 3356.5 LDB: ============== END OF LOAD BALANCING =============== 3356.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3356.5 LDB: ============= START OF LOAD BALANCING ============== 3356.76 LDB: Largest compute 5796 load 0.022303 is 18.6% of average load 0.120133 LDB: Average compute 0.001369 is 1.1% of average load 0.120133 LDB: TIME 3356.76 LOAD: AVG 0.120133 MAX 0.169563 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.578 MB LDB: TIME 3356.76 LOAD: AVG 0.120133 MAX 0.169563 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: TIME 3356.76 LOAD: AVG 0.120133 MAX 0.169563 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: ============== END OF LOAD BALANCING =============== 3356.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3356.77 PRESSURE: 1277000 -85.5739 -287.562 134.082 -287.562 163.103 81.6778 134.082 81.6781 -168.378 GPRESSURE: 1277000 -73.3911 -290.888 143.313 -280.331 194.545 125.02 48.7439 100.709 -111.449 PRESSAVG: 1277000 -23.3941 19.6297 13.6208 19.6297 27.9776 -4.69454 13.6208 -4.69455 0.461279 GPRESSAVG: 1277000 -23.7883 19.6038 13.7691 19.3603 28.09 -4.66238 13.4075 -4.81992 0.60384 TIMING: 1277000 CPU: 3354.97, 0.00261784/step Wall: 3354.97, 0.00261784/step, 6.34317 hours remaining, 209.289062 MB of memory in use. ENERGY: 1277000 648.6048 1871.1928 1867.3553 105.9211 -212958.2736 18137.7072 0.0000 0.0000 34437.7433 -155889.7491 298.1302 -190327.4924 -155798.6872 299.4623 -30.2828 3.2347 562171.2682 1.6816 1.6352 PRESSURE: 1278000 72.4415 -122.19 -4.48587 -122.19 42.0507 111.446 -4.48582 111.448 67.6907 GPRESSURE: 1278000 153.285 -192.203 36.9402 -73.2503 70.9803 78.8518 19.6118 96.4482 60.3853 PRESSAVG: 1278000 -33.0211 -16.9499 -0.77057 -16.9499 20.6254 14.2325 -0.770584 14.2324 5.73424 GPRESSAVG: 1278000 -32.7509 -16.7111 -0.513897 -16.8368 20.2874 14.2286 -0.73154 13.8712 5.89528 TIMING: 1278000 CPU: 3357.57, 0.0025939/step Wall: 3357.57, 0.0025939/step, 6.28443 hours remaining, 209.359375 MB of memory in use. ENERGY: 1278000 636.7154 1908.4884 1860.8439 118.7464 -213191.3509 18370.6146 0.0000 0.0000 34452.2922 -155843.6500 298.2561 -190295.9422 -155745.9947 298.8030 60.7276 94.8837 562940.9719 -2.2205 -2.1894 PRESSURE: 1279000 -38.3335 40.0265 -29.3792 40.0278 5.42848 204.063 -29.3792 204.064 42.2078 GPRESSURE: 1279000 2.45002 -16.5991 -15.2962 115.541 27.4876 233.21 -63.4089 123.01 92.0626 PRESSAVG: 1279000 16.9389 2.20264 1.78339 2.20264 -51.4324 9.7872 1.7834 9.78718 21.401 GPRESSAVG: 1279000 16.9583 2.78345 1.9483 1.93596 -51.2499 9.75623 1.26128 10.2236 21.272 TIMING: 1279000 CPU: 3360.16, 0.0025981/step Wall: 3360.16, 0.0025981/step, 6.29391 hours remaining, 209.359375 MB of memory in use. ENERGY: 1279000 623.4973 1904.2085 1853.3126 102.2843 -213494.9138 18308.1072 0.0000 0.0000 34542.1990 -156161.3049 299.0345 -190703.5039 -156060.9858 298.8598 3.1009 40.6667 561692.6137 -4.3642 -4.3398 PRESSURE: 1280000 -112.326 -76.8158 205.631 -76.8157 -254.2 -47.045 205.632 -47.0456 -170.655 GPRESSURE: 1280000 -88.1833 -48.3508 173.409 -0.949036 -229.621 -7.97948 297.879 -21.2427 -121.173 PRESSAVG: 1280000 -44.2528 23.8983 -4.11314 23.8983 44.741 10.5957 -4.11315 10.5958 3.39245 GPRESSAVG: 1280000 -44.4043 23.3272 -4.43567 24.3829 44.4809 10.3111 -3.41186 11.0207 3.57406 TIMING: 1280000 CPU: 3362.75, 0.00259119/step Wall: 3362.75, 0.00259119/step, 6.27645 hours remaining, 209.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280000 621.8306 1901.8225 1851.6897 108.7880 -212360.7330 17888.6943 0.0000 0.0000 34278.5894 -155709.3185 296.7524 -189987.9079 -155615.2173 299.0751 -179.0604 -146.3256 563709.1157 1.2936 1.2169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1280000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1280000 WRITING COORDINATES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3366.92 LDB: ============== END OF LOAD BALANCING =============== 3366.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3366.92 LDB: ============= START OF LOAD BALANCING ============== 3367.18 LDB: Largest compute 5797 load 0.022438 is 18.7% of average load 0.120055 LDB: Average compute 0.001368 is 1.1% of average load 0.120055 LDB: TIME 3367.18 LOAD: AVG 0.120055 MAX 0.166403 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.293 MB LDB: TIME 3367.18 LOAD: AVG 0.120055 MAX 0.166403 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: TIME 3367.18 LOAD: AVG 0.120055 MAX 0.166403 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3367.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3367.19 PRESSURE: 1281000 76.7901 -24.7012 44.2223 -24.7021 -159.807 -87.5327 44.2219 -87.5325 -95.7623 GPRESSURE: 1281000 71.5015 -58.3299 6.88982 34.9759 -120.5 -58.2788 120.003 -62.8298 -31.4242 PRESSAVG: 1281000 6.2731 16.5008 15.438 16.5008 6.12186 -2.81718 15.438 -2.81715 -5.81019 GPRESSAVG: 1281000 6.21217 16.3611 15.0815 16.4147 6.3726 -2.03244 15.1727 -3.49458 -5.64156 TIMING: 1281000 CPU: 3365.38, 0.00262572/step Wall: 3365.38, 0.00262572/step, 6.35934 hours remaining, 210.257812 MB of memory in use. ENERGY: 1281000 642.4452 1843.7228 1848.2882 114.1200 -212949.0000 18186.2403 0.0000 0.0000 34546.4620 -155767.7214 299.0714 -190314.1834 -155668.1671 298.8644 -59.5931 -26.8077 563851.3525 2.1949 2.3144 PRESSURE: 1282000 -224.883 -206.645 -113.104 -206.647 53.0401 45.5918 -113.103 45.5922 -32.5404 GPRESSURE: 1282000 -176.209 -159.879 -205.225 -199.898 81.3398 71.143 -45.4477 -42.8992 -17.7748 PRESSAVG: 1282000 -31.4002 11.9066 25.2307 11.9066 -4.54177 12.5836 25.2307 12.5836 45.0737 GPRESSAVG: 1282000 -31.1357 12.2585 25.5265 12.0174 -4.69489 12.0786 25.2866 12.777 45.0498 TIMING: 1282000 CPU: 3367.97, 0.00259083/step Wall: 3367.97, 0.00259083/step, 6.27412 hours remaining, 210.257812 MB of memory in use. ENERGY: 1282000 639.1804 1945.8045 1837.3892 110.7617 -212713.6918 17990.8939 0.0000 0.0000 34369.4090 -155820.2530 297.5386 -190189.6620 -155723.2605 299.2905 -68.1277 -37.5481 561449.4750 3.0439 3.0731 PRESSURE: 1283000 8.47828 71.8503 -126.349 71.8502 -13.8144 11.5544 -126.349 11.554 -26.6311 GPRESSURE: 1283000 2.31746 75.8168 -195.041 69.8915 57.9552 -38.9871 -85.727 79.1851 11.8845 PRESSAVG: 1283000 20.6337 21.7849 -17.9496 21.7849 -44.9066 -20.1677 -17.9496 -20.1677 30.2399 GPRESSAVG: 1283000 20.6545 21.3048 -18.3994 21.8012 -45.2421 -19.7454 -17.6467 -20.5168 30.4792 TIMING: 1283000 CPU: 3370.57, 0.00259586/step Wall: 3370.57, 0.00259586/step, 6.28559 hours remaining, 210.257812 MB of memory in use. ENERGY: 1283000 641.4420 1900.0110 1862.5007 118.6591 -213287.1871 18229.6669 0.0000 0.0000 34606.8894 -155928.0179 299.5945 -190534.9073 -155829.0220 299.3072 -10.6558 24.0524 563085.3535 1.9890 1.9639 PRESSURE: 1284000 -144.231 -33.0207 39.3757 -33.0195 185.989 132.56 39.3751 132.559 78.0695 GPRESSURE: 1284000 -93.5922 -58.7375 134.816 46.9247 252.19 87.9471 67.1849 169.67 53.1036 PRESSAVG: 1284000 7.46093 -2.84662 -8.34494 -2.84661 -12.6546 -17.3615 -8.34491 -17.3615 12.1328 GPRESSAVG: 1284000 7.39235 -2.39502 -8.39403 -2.99559 -12.5799 -17.8272 -8.01662 -16.7305 11.8474 TIMING: 1284000 CPU: 3373.16, 0.00259029/step Wall: 3373.16, 0.00259029/step, 6.27139 hours remaining, 210.257812 MB of memory in use. ENERGY: 1284000 641.1407 1852.6139 1861.0213 96.8897 -213404.8052 18299.0509 0.0000 0.0000 34368.2145 -156285.8742 297.5283 -190654.0888 -156193.4016 297.6418 39.9425 70.5671 561792.9853 2.3131 2.2200 LDB: ============= START OF LOAD BALANCING ============== 3377.3 LDB: ============== END OF LOAD BALANCING =============== 3377.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3377.3 LDB: ============= START OF LOAD BALANCING ============== 3377.56 LDB: Largest compute 5797 load 0.022197 is 18.5% of average load 0.120084 LDB: Average compute 0.001369 is 1.1% of average load 0.120084 LDB: TIME 3377.56 LOAD: AVG 0.120084 MAX 0.171231 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208 MB LDB: TIME 3377.56 LOAD: AVG 0.120084 MAX 0.171231 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: TIME 3377.56 LOAD: AVG 0.120084 MAX 0.171231 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: ============== END OF LOAD BALANCING =============== 3377.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3377.57 PRESSURE: 1285000 -210.917 -41.0505 27.5391 -41.0504 -165.135 151.349 27.5385 151.349 -115.947 GPRESSURE: 1285000 -198.986 -59.5171 104.363 -33.4975 -58.715 166.631 -22.8328 99.5986 -139.248 PRESSAVG: 1285000 -15.747 0.335393 26.5096 0.335368 3.00582 9.29398 26.5096 9.29395 15.1315 GPRESSAVG: 1285000 -15.8651 0.337121 27.4323 0.415046 3.10391 9.77915 25.6806 8.78166 15.2193 TIMING: 1285000 CPU: 3375.77, 0.00260827/step Wall: 3375.77, 0.00260827/step, 6.31418 hours remaining, 208.007812 MB of memory in use. ENERGY: 1285000 616.3881 1835.2808 1838.6525 105.6736 -212798.9893 18024.6154 0.0000 0.0000 34504.5823 -155873.7965 298.7088 -190378.3789 -155788.7594 298.4318 -163.9997 -132.3163 564429.9924 0.7968 0.8194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1285000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1285000 WRITING COORDINATES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1286000 103.332 95.8906 13.2198 95.8917 -22.2801 131.049 13.2202 131.049 -217.13 GPRESSURE: 1286000 121.962 141.913 -29.5914 24.8992 -12.6847 99.4933 133.914 129.385 -142.543 PRESSAVG: 1286000 6.95365 17.5951 11.8936 17.5951 14.4761 -30.323 11.8936 -30.323 -22.4132 GPRESSAVG: 1286000 6.92208 17.0739 11.4532 17.9123 14.1883 -30.4001 12.0689 -30.2721 -22.1304 TIMING: 1286000 CPU: 3379.32, 0.00355167/step Wall: 3379.32, 0.00355168/step, 8.59703 hours remaining, 208.007812 MB of memory in use. ENERGY: 1286000 665.4326 1889.0407 1855.6282 111.0326 -212707.0103 18016.2173 0.0000 0.0000 34498.0573 -155671.6017 298.6523 -190169.6589 -155577.4054 298.8816 -45.3594 -11.0887 562499.2260 -0.3278 -0.3400 PRESSURE: 1287000 -155.389 -38.8361 100.681 -38.8357 27.7783 -161.221 100.68 -161.221 295.04 GPRESSURE: 1287000 -100.314 -19.19 67.1107 21.4523 54.6728 -187.88 66.5716 -149.808 304.931 PRESSAVG: 1287000 -7.36754 -32.5846 4.27616 -32.5846 8.8081 -5.67417 4.27612 -5.67416 -3.02141 GPRESSAVG: 1287000 -7.50345 -32.6388 4.45241 -32.4939 9.04302 -5.5044 4.22994 -5.48533 -3.05349 TIMING: 1287000 CPU: 3381.91, 0.0025942/step Wall: 3381.91, 0.0025942/step, 6.2787 hours remaining, 208.007812 MB of memory in use. ENERGY: 1287000 630.5521 1856.1280 1861.1347 101.6771 -213072.8140 18231.7731 0.0000 0.0000 34951.9879 -155439.5610 302.5820 -190391.5490 -155342.9361 299.5454 55.8100 86.4299 562316.4987 -0.5269 -0.5046 PRESSURE: 1288000 135.081 54.2234 96.8858 54.2221 -121.898 73.0111 96.8858 73.0113 2.68144 GPRESSURE: 1288000 188.514 30.8825 72.7116 2.05436 -78.766 46.2895 79.6736 129.181 7.61644 PRESSAVG: 1288000 11.6455 -8.62482 -5.05018 -8.62481 21.3954 -3.12034 -5.05013 -3.12032 -35.4898 GPRESSAVG: 1288000 11.6215 -8.40038 -4.92183 -9.00671 21.1213 -2.71202 -4.92428 -3.49046 -35.3622 TIMING: 1288000 CPU: 3384.51, 0.0025979/step Wall: 3384.51, 0.0025979/step, 6.28692 hours remaining, 208.007812 MB of memory in use. ENERGY: 1288000 635.0052 1909.9459 1830.1940 117.2470 -212841.1229 18256.1738 0.0000 0.0000 34520.5002 -155572.0569 298.8466 -190092.5571 -155475.0513 299.9037 5.2880 39.1215 563900.3026 -0.8163 -0.8732 LDB: ============= START OF LOAD BALANCING ============== 3388.65 LDB: ============== END OF LOAD BALANCING =============== 3388.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3388.66 LDB: ============= START OF LOAD BALANCING ============== 3388.92 LDB: Largest compute 5797 load 0.022482 is 18.7% of average load 0.120131 LDB: Average compute 0.001370 is 1.1% of average load 0.120131 LDB: TIME 3388.92 LOAD: AVG 0.120131 MAX 0.171552 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 3388.92 LOAD: AVG 0.120131 MAX 0.171552 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: TIME 3388.92 LOAD: AVG 0.120131 MAX 0.171552 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: ============== END OF LOAD BALANCING =============== 3388.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3388.93 PRESSURE: 1289000 147.394 142.186 -8.60234 142.186 308.238 22.0681 -8.601 22.07 173.056 GPRESSURE: 1289000 192.558 137.237 -80.5613 182.502 337.123 23.9669 -7.91424 -11.5073 191.423 PRESSAVG: 1289000 -15.5515 0.170617 26.1675 0.170659 31.4635 10.0402 26.1674 10.0402 -17.788 GPRESSAVG: 1289000 -15.4914 0.252711 25.6672 0.612484 31.6039 9.44766 26.6016 10.178 -17.9529 TIMING: 1289000 CPU: 3387.12, 0.00261423/step Wall: 3387.12, 0.00261423/step, 6.32571 hours remaining, 208.562500 MB of memory in use. ENERGY: 1289000 649.8167 1886.9884 1846.5769 114.8015 -213491.3795 18546.1579 0.0000 0.0000 34793.1522 -155653.8860 301.2070 -190447.0382 -155560.2051 298.7026 209.5627 240.3680 560926.9764 -0.6253 -0.6135 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1290000 WRITING COORDINATES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1290000 -133.634 65.7243 -62.2824 65.7236 -115.696 4.52321 -62.2816 4.52412 26.5214 GPRESSURE: 1290000 -112.784 2.48259 -88.7324 -4.72712 -46.2639 36.2464 10.8421 28.7173 54.8264 PRESSAVG: 1290000 -32.4329 13.1406 -5.94557 13.1406 35.0815 30.9302 -5.94555 30.9302 15.5151 GPRESSAVG: 1290000 -32.5044 13.1584 -5.40666 13.3302 35.1052 30.9067 -6.48982 31.126 15.5982 TIMING: 1290000 CPU: 3389.75, 0.00262922/step Wall: 3389.75, 0.00262922/step, 6.36124 hours remaining, 208.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290000 640.6476 1893.1628 1844.3170 103.3856 -212575.2036 17927.2547 0.0000 0.0000 34583.1891 -155583.2469 299.3893 -190166.4360 -155492.3019 299.0994 -74.2697 -34.7404 562182.3651 6.0546 6.0663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1290000 PRESSURE: 1291000 -178.699 -45.9665 -42.5796 -45.9661 180.992 -119.393 -42.5785 -119.392 96.8631 GPRESSURE: 1291000 -111.067 35.0072 -64.578 -75.1456 236.171 -68.5924 -59.0449 -129.05 81.4047 PRESSAVG: 1291000 2.42414 19.4134 -16.2208 19.4134 0.461897 -14.2324 -16.2209 -14.2323 25.8209 GPRESSAVG: 1291000 2.52268 19.4874 -16.2346 19.5794 0.262014 -13.7137 -16.0388 -14.5769 26.0345 TIMING: 1291000 CPU: 3392.35, 0.002593/step Wall: 3392.35, 0.002593/step, 6.2729 hours remaining, 208.757812 MB of memory in use. ENERGY: 1291000 645.3196 1884.2132 1859.5108 107.5051 -212787.8029 18066.6299 0.0000 0.0000 34525.3174 -155699.3068 298.8883 -190224.6243 -155609.4853 299.4336 33.0522 68.8361 561438.1538 9.5690 9.6064 PRESSURE: 1292000 33.2009 154.363 71.8771 154.361 131.019 113.609 71.8777 113.61 232.404 GPRESSURE: 1292000 54.0481 185.92 22.2906 163.997 205.139 144.811 137.793 143.967 251.744 PRESSAVG: 1292000 -12.1095 8.78105 -8.74136 8.78104 0.581908 43.445 -8.74132 43.445 1.89218 GPRESSAVG: 1292000 -12.2205 9.01637 -8.4706 8.45703 0.617652 43.2354 -9.14436 43.4955 1.94885 TIMING: 1292000 CPU: 3394.94, 0.00259061/step Wall: 3394.94, 0.00259061/step, 6.2664 hours remaining, 208.757812 MB of memory in use. ENERGY: 1292000 659.7713 1845.7621 1852.9637 111.2453 -213161.4361 18379.2869 0.0000 0.0000 34447.8026 -155864.6041 298.2173 -190312.4068 -155767.4226 298.9167 132.2081 170.3101 561584.5170 -3.2118 -3.2180 LDB: ============= START OF LOAD BALANCING ============== 3399.08 LDB: ============== END OF LOAD BALANCING =============== 3399.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3399.08 LDB: ============= START OF LOAD BALANCING ============== 3399.34 LDB: Largest compute 5797 load 0.023696 is 19.7% of average load 0.120156 LDB: Average compute 0.001370 is 1.1% of average load 0.120156 LDB: TIME 3399.34 LOAD: AVG 0.120156 MAX 0.173257 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.129 MB LDB: TIME 3399.34 LOAD: AVG 0.120156 MAX 0.173257 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: TIME 3399.34 LOAD: AVG 0.120156 MAX 0.173257 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3399.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3399.35 PRESSURE: 1293000 9.82135 18.1005 143.22 18.101 -71.0977 -75.7812 143.221 -75.7826 -70.9407 GPRESSURE: 1293000 37.3914 20.3012 216.043 56.8019 -50.9291 -31.0445 149.718 -66.5864 -3.11614 PRESSAVG: 1293000 -26.3107 -1.77904 -35.5197 -1.77908 20.7452 24.4264 -35.5197 24.4264 -9.86917 GPRESSAVG: 1293000 -26.1292 -1.8532 -35.7504 -1.5522 20.7064 24.1696 -34.7171 25.0572 -9.65654 TIMING: 1293000 CPU: 3397.54, 0.0026046/step Wall: 3397.54, 0.0026046/step, 6.29951 hours remaining, 208.007812 MB of memory in use. ENERGY: 1293000 639.2414 1853.3530 1840.3183 107.5287 -212790.7700 18106.9599 0.0000 0.0000 34531.6012 -155711.7676 298.9427 -190243.3688 -155615.6370 298.5159 -44.0724 -5.5513 563242.2732 -5.1449 -5.0264 PRESSURE: 1294000 -97.1893 -143.525 79.3681 -143.526 -181.756 -115.63 79.3676 -115.63 -14.4902 GPRESSURE: 1294000 -113.909 -106.955 29.3795 -188.839 -109.043 -106.242 69.0214 -114.632 33.1503 PRESSAVG: 1294000 20.3598 33.7522 18.7657 33.7521 2.32018 10.1343 18.7657 10.1343 -28.6605 GPRESSAVG: 1294000 20.1977 33.9202 18.9171 33.8241 2.40471 10.1605 18.3027 10.0192 -28.5602 TIMING: 1294000 CPU: 3400.14, 0.0025948/step Wall: 3400.14, 0.0025948/step, 6.27509 hours remaining, 208.007812 MB of memory in use. ENERGY: 1294000 631.0863 1862.7160 1850.4967 99.0198 -212728.8908 17987.9876 0.0000 0.0000 34522.0930 -155775.4915 298.8604 -190297.5845 -155680.9265 298.7295 -97.8119 -63.2674 562651.0255 -1.9935 -1.9859 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1295000 WRITING COORDINATES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1295000 15.1421 -29.438 56.8662 -29.4371 -144.928 74.1735 56.8646 74.1742 -116.137 GPRESSURE: 1295000 69.7138 -76.375 92.4646 17.9649 -140.568 77.7815 59.8733 63.5796 -82.6231 PRESSAVG: 1295000 9.64658 0.432294 -11.5549 0.432295 1.56672 38.7688 -11.5549 38.7687 -10.3101 GPRESSAVG: 1295000 9.90811 0.675014 -11.5368 0.204713 1.76327 38.5674 -11.2361 38.8855 -10.4958 TIMING: 1295000 CPU: 3402.74, 0.00260402/step Wall: 3402.74, 0.00260402/step, 6.29666 hours remaining, 208.007812 MB of memory in use. ENERGY: 1295000 605.8616 1880.4162 1847.2308 86.9838 -212656.5127 17955.0873 0.0000 0.0000 34393.6113 -155887.3218 297.7481 -190280.9330 -155787.3727 298.7806 -81.9741 -51.1591 562560.3761 0.3011 0.3919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1295000 WRITING VELOCITIES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1296000 259.73 -39.2224 14.1324 -39.2229 -57.2578 43.3661 14.1327 43.3668 -87.1855 GPRESSURE: 1296000 258.801 -36.1763 -64.7226 -68.0295 -34.9592 46.5468 11.7261 60.3097 -14.9586 PRESSAVG: 1296000 -36.1974 2.45509 1.16581 2.45509 18.6594 -20.6445 1.16585 -20.6445 9.13231 GPRESSAVG: 1296000 -36.1763 2.245 1.12149 2.01627 18.6547 -20.3987 0.672138 -21.0764 9.16695 TIMING: 1296000 CPU: 3405.34, 0.00260206/step Wall: 3405.34, 0.00260206/step, 6.2912 hours remaining, 208.007812 MB of memory in use. ENERGY: 1296000 646.7775 1871.6033 1845.9276 119.0438 -212876.4388 18129.9606 0.0000 0.0000 34497.2437 -155765.8823 298.6453 -190263.1260 -155677.2307 299.4300 38.4288 69.6279 560824.7401 -2.8019 -2.7849 LDB: ============= START OF LOAD BALANCING ============== 3409.48 LDB: ============== END OF LOAD BALANCING =============== 3409.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3409.48 LDB: ============= START OF LOAD BALANCING ============== 3409.74 LDB: Largest compute 5797 load 0.024569 is 20.4% of average load 0.120162 LDB: Average compute 0.001369 is 1.1% of average load 0.120162 LDB: TIME 3409.75 LOAD: AVG 0.120162 MAX 0.170661 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.199 MB LDB: TIME 3409.75 LOAD: AVG 0.120162 MAX 0.170661 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.199 MB LDB: TIME 3409.75 LOAD: AVG 0.120162 MAX 0.170661 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.199 MB LDB: ============== END OF LOAD BALANCING =============== 3409.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3409.75 PRESSURE: 1297000 40.8299 -121.238 62.5389 -121.237 -4.98932 -5.41293 62.5394 -5.41283 35.2154 GPRESSURE: 1297000 115.786 -178.984 60.0985 -62.7624 50.8244 -28.6549 76.3564 -86.1891 14.4128 PRESSAVG: 1297000 39.772 8.5649 15.6213 8.56487 -25.6551 22.7413 15.6213 22.7413 1.59276 GPRESSAVG: 1297000 39.8679 8.05277 15.5178 9.35387 -25.639 22.7811 15.7466 23.0569 1.54608 TIMING: 1297000 CPU: 3407.95, 0.0026035/step Wall: 3407.95, 0.0026035/step, 6.29396 hours remaining, 208.714844 MB of memory in use. ENERGY: 1297000 647.7720 1893.5820 1856.0565 113.2849 -212915.3337 18250.9234 0.0000 0.0000 34425.3546 -155728.3604 298.0229 -190153.7150 -155631.7098 299.5741 23.6853 60.3411 561248.3627 5.2366 5.2583 PRESSURE: 1298000 -107.348 60.7891 28.2883 60.7892 -213.353 81.0837 28.289 81.0833 -6.93164 GPRESSURE: 1298000 -84.5852 -48.2398 -36.1703 125.328 -144.147 86.2498 10.698 81.084 -1.01048 PRESSAVG: 1298000 -10.4545 -36.7401 -16.0977 -36.7401 16.1434 -10.9887 -16.0976 -10.9886 5.43937 GPRESSAVG: 1298000 -10.5369 -36.7301 -15.9429 -36.8066 16.1119 -11.3746 -16.1727 -11.0147 5.70197 TIMING: 1298000 CPU: 3410.53, 0.00258736/step Wall: 3410.53, 0.00258736/step, 6.25422 hours remaining, 208.917969 MB of memory in use. ENERGY: 1298000 653.4131 1849.9135 1836.9437 97.0328 -212771.0608 17884.9971 0.0000 0.0000 34647.8921 -155800.8685 299.9495 -190448.7606 -155700.4095 298.4694 -109.2109 -76.5808 560428.4880 3.7094 3.7590 PRESSURE: 1299000 305.889 -259.29 -70.8583 -259.291 -121.828 71.5667 -70.8577 71.5671 8.51624 GPRESSURE: 1299000 329.866 -257.06 -66.4538 -242.999 -89.5313 82.9756 -28.9737 20.059 61.68 PRESSAVG: 1299000 17.5655 -21.0749 -28.7821 -21.0749 -24.6827 28.6148 -28.7821 28.6148 15.0231 GPRESSAVG: 1299000 17.539 -20.5054 -29.0226 -21.3439 -24.4736 29.0266 -28.4087 28.4538 14.765 TIMING: 1299000 CPU: 3413.12, 0.00259031/step Wall: 3413.12, 0.00259031/step, 6.26062 hours remaining, 208.917969 MB of memory in use. ENERGY: 1299000 634.8927 1864.0673 1861.2394 102.0972 -212856.6303 18126.4282 0.0000 0.0000 34781.5722 -155486.3333 301.1067 -190267.9055 -155392.6772 299.4353 64.1924 100.6717 560308.8595 2.6353 2.6101 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1300000 WRITING COORDINATES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1300000 130.115 -148.612 -66.4305 -148.613 320.119 19.3019 -66.4307 19.3023 327.04 GPRESSURE: 1300000 196.181 -42.5697 -49.7196 -179.411 366.484 -6.03897 -81.5624 58.7303 323.165 PRESSAVG: 1300000 2.23399 -27.9359 -23.6147 -27.9359 -17.3389 10.7002 -23.6147 10.7002 2.32682 GPRESSAVG: 1300000 2.26439 -27.7087 -23.7442 -27.6704 -17.8282 10.6335 -23.4673 10.6708 2.76322 TIMING: 1300000 CPU: 3415.78, 0.00265957/step Wall: 3415.78, 0.00265957/step, 6.4273 hours remaining, 208.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300000 606.4319 1870.0276 1863.3464 96.7214 -213381.5655 18644.7629 0.0000 0.0000 34614.3536 -155685.9217 299.6591 -190300.2752 -155587.8076 299.3509 259.0916 295.2767 559887.5677 -4.2594 -4.2668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300000 LDB: ============= START OF LOAD BALANCING ============== 3419.93 LDB: ============== END OF LOAD BALANCING =============== 3419.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3419.93 LDB: ============= START OF LOAD BALANCING ============== 3420.19 LDB: Largest compute 5797 load 0.024924 is 20.7% of average load 0.120256 LDB: Average compute 0.001371 is 1.1% of average load 0.120256 LDB: TIME 3420.19 LOAD: AVG 0.120256 MAX 0.170899 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.23 MB LDB: TIME 3420.2 LOAD: AVG 0.120256 MAX 0.170899 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.23 MB LDB: TIME 3420.2 LOAD: AVG 0.120256 MAX 0.170899 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.23 MB LDB: ============== END OF LOAD BALANCING =============== 3420.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3420.2 PRESSURE: 1301000 -42.1556 -98.7604 -39.1006 -98.7604 172.357 -182.579 -39.0995 -182.579 46.9214 GPRESSURE: 1301000 -9.07056 -10.4534 -43.2643 -156.46 206.346 -202.447 -44.4054 -119.411 75.5466 PRESSAVG: 1301000 -26.4167 -33.1138 -4.81489 -33.1138 -2.25912 -4.4049 -4.81488 -4.40497 9.74992 GPRESSAVG: 1301000 -26.2288 -33.6924 -4.56795 -32.6358 -1.90944 -4.87419 -5.10287 -4.45036 9.33026 TIMING: 1301000 CPU: 3418.39, 0.00261177/step Wall: 3418.39, 0.00261177/step, 6.31104 hours remaining, 208.441406 MB of memory in use. ENERGY: 1301000 619.9163 1908.5635 1865.5569 103.8129 -213391.3054 18423.7276 0.0000 0.0000 34666.6901 -155803.0381 300.1122 -190469.7282 -155705.0741 298.9052 59.0408 90.9407 563509.4527 -6.3086 -6.2693 PRESSURE: 1302000 291.552 184.87 -42.8877 184.869 341.598 9.56302 -42.8881 9.5629 240.538 GPRESSURE: 1302000 250.635 188.4 76.8973 176.28 367.563 -68.7601 -67.7396 91.2675 342.06 PRESSAVG: 1302000 -8.36859 31.3827 -12.2877 31.3827 47.2048 5.24352 -12.2878 5.24348 -27.8319 GPRESSAVG: 1302000 -8.38881 31.5208 -12.4728 30.8772 47.0282 5.69217 -12.0225 5.60597 -27.76 TIMING: 1302000 CPU: 3420.98, 0.00258738/step Wall: 3420.98, 0.00258738/step, 6.2514 hours remaining, 208.441406 MB of memory in use. ENERGY: 1302000 622.0070 1950.7595 1865.4738 112.2479 -213054.8542 18389.4497 0.0000 0.0000 34718.4873 -155396.4289 300.5606 -190114.9163 -155298.0229 299.5047 291.2298 320.0862 560570.9959 3.6681 3.6265 PRESSURE: 1303000 32.3675 -82.4813 191.833 -82.4812 36.0329 -70.7324 191.834 -70.7321 -4.75712 GPRESSURE: 1303000 74.703 -121.946 106.76 -29.7525 67.7567 14.4041 201.592 -66.624 10.7592 PRESSAVG: 1303000 48.2163 9.89157 3.04475 9.89156 -6.25803 -27.103 3.04473 -27.1029 -23.5569 GPRESSAVG: 1303000 48.4498 10.0823 3.11356 9.43867 -6.14931 -27.4097 3.255 -27.1457 -23.7827 TIMING: 1303000 CPU: 3423.57, 0.00258358/step Wall: 3423.57, 0.00258358/step, 6.2415 hours remaining, 208.441406 MB of memory in use. ENERGY: 1303000 620.9803 1905.1756 1831.3207 100.4687 -212697.8462 18093.3254 0.0000 0.0000 34485.2476 -155661.3279 298.5414 -190146.5755 -155563.8109 300.2176 21.2144 51.0730 561910.4209 6.1338 6.1726 PRESSURE: 1304000 -205.458 -111.697 -63.2577 -111.697 -125.811 -128.328 -63.2571 -128.328 -40.0978 GPRESSURE: 1304000 -129.482 -106.832 -91.7242 -73.0384 -126.593 -101.334 41.593 -143.373 -11.5925 PRESSAVG: 1304000 3.15021 -10.2761 13.2731 -10.2761 -13.8635 -9.06755 13.2731 -9.06759 -5.1013 GPRESSAVG: 1304000 3.14832 -10.5126 13.2032 -9.77136 -13.8266 -8.84386 13.3525 -9.0222 -5.23389 TIMING: 1304000 CPU: 3426.15, 0.00258141/step Wall: 3426.15, 0.00258141/step, 6.23554 hours remaining, 208.441406 MB of memory in use. ENERGY: 1304000 657.2014 1987.4381 1849.7029 101.9631 -212938.8711 18076.4008 0.0000 0.0000 34697.2314 -155568.9334 300.3766 -190266.1648 -155474.0734 299.6055 -123.7888 -89.2228 562697.0619 -5.2715 -5.3040 LDB: ============= START OF LOAD BALANCING ============== 3430.29 LDB: ============== END OF LOAD BALANCING =============== 3430.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3430.29 LDB: ============= START OF LOAD BALANCING ============== 3430.55 LDB: Largest compute 5797 load 0.023686 is 19.7% of average load 0.120144 LDB: Average compute 0.001374 is 1.1% of average load 0.120144 LDB: TIME 3430.55 LOAD: AVG 0.120144 MAX 0.16705 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.973 MB LDB: TIME 3430.55 LOAD: AVG 0.120144 MAX 0.16705 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: TIME 3430.55 LOAD: AVG 0.120144 MAX 0.16705 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3430.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3430.56 PRESSURE: 1305000 7.88414 11.5827 114.039 11.5828 83.3699 238.228 114.04 238.229 -25.6589 GPRESSURE: 1305000 63.6417 56.4252 69.9877 -50.4823 72.9289 147.878 198.714 323.601 23.822 PRESSAVG: 1305000 54.0982 12.6575 -17.1447 12.6575 16.9504 24.4604 -17.1447 24.4604 -68.3567 GPRESSAVG: 1305000 53.9653 13.0697 -17.1033 12.1969 16.9817 24.2815 -17.2133 24.734 -68.3907 TIMING: 1305000 CPU: 3428.75, 0.00260078/step Wall: 3428.75, 0.00260078/step, 6.28162 hours remaining, 208.199219 MB of memory in use. ENERGY: 1305000 642.4051 1902.9999 1872.2525 104.1026 -213161.2325 18162.4860 0.0000 0.0000 34674.4726 -155802.5137 300.1796 -190476.9863 -155706.8316 299.1900 21.8650 53.4642 561190.3585 0.8973 0.8521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1305000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1305000 WRITING COORDINATES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1306000 98.3996 138.034 -4.70627 138.036 50.1067 15.929 -4.70647 15.9282 119.874 GPRESSURE: 1306000 138.798 212.961 -23.7896 84.8034 100.773 18.9689 97.1831 47.315 145.499 PRESSAVG: 1306000 5.76854 -0.534508 -31.7506 -0.534496 11.3388 -7.11477 -31.7506 -7.11477 -19.0155 GPRESSAVG: 1306000 5.77573 -1.01331 -31.6179 -0.491025 11.1569 -7.2834 -31.9895 -7.04192 -18.9812 TIMING: 1306000 CPU: 3431.41, 0.00265946/step Wall: 3431.41, 0.00265946/step, 6.4226 hours remaining, 208.527344 MB of memory in use. ENERGY: 1306000 660.0122 1889.9337 1856.7587 111.0589 -213095.6065 18322.7694 0.0000 0.0000 34584.5154 -155670.5581 299.4008 -190255.0735 -155572.5802 299.2566 89.4601 128.3564 562174.6852 -0.6360 -0.6829 PRESSURE: 1307000 252.926 63.1437 60.3335 63.1444 -27.4624 -70.3549 60.3329 -70.3538 -89.6086 GPRESSURE: 1307000 278.952 -4.56332 135.216 107.765 -16.7777 -108.638 21.4176 47.8479 -18.9359 PRESSAVG: 1307000 -11.7081 1.029 5.37044 1.02902 22.1639 -5.37385 5.37043 -5.37384 2.33193 GPRESSAVG: 1307000 -11.4947 1.25367 5.35093 0.903677 21.9855 -5.21985 5.55839 -5.57558 2.26191 TIMING: 1307000 CPU: 3434, 0.00259619/step Wall: 3434, 0.00259619/step, 6.26907 hours remaining, 208.527344 MB of memory in use. ENERGY: 1307000 641.7462 1881.8823 1860.9145 109.0664 -213204.2892 18306.0887 0.0000 0.0000 34795.8464 -155608.7447 301.2303 -190404.5911 -155512.8510 299.6976 45.2849 81.0796 562167.0771 4.2626 4.2509 PRESSURE: 1308000 -253.786 -40.8673 -122.161 -40.8675 -163.87 170.623 -122.159 170.622 187.175 GPRESSURE: 1308000 -201.362 -25.9498 -79.5533 -17.1365 -127.881 149.963 -128.121 129.005 200.312 PRESSAVG: 1308000 27.2508 -19.3205 9.91475 -19.3204 -22.6618 -7.22643 9.91476 -7.22642 -7.21472 GPRESSAVG: 1308000 27.0674 -19.6301 9.93589 -19.2733 -22.244 -7.20304 10.028 -7.73181 -7.46095 TIMING: 1308000 CPU: 3436.59, 0.00259029/step Wall: 3436.59, 0.00259029/step, 6.25411 hours remaining, 208.527344 MB of memory in use. ENERGY: 1308000 648.6424 1847.3813 1880.5458 116.7359 -213145.3882 18149.4644 0.0000 0.0000 34501.0044 -156001.6138 298.6778 -190502.6182 -155907.5097 299.1935 -76.8272 -42.9772 562295.8231 -0.8752 -0.8792 LDB: ============= START OF LOAD BALANCING ============== 3440.73 LDB: ============== END OF LOAD BALANCING =============== 3440.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3440.73 LDB: ============= START OF LOAD BALANCING ============== 3440.99 LDB: Largest compute 5797 load 0.024831 is 20.7% of average load 0.120122 LDB: Average compute 0.001375 is 1.1% of average load 0.120122 LDB: TIME 3441 LOAD: AVG 0.120122 MAX 0.166695 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.363 MB LDB: TIME 3441 LOAD: AVG 0.120122 MAX 0.166695 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: TIME 3441 LOAD: AVG 0.120122 MAX 0.166695 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3441 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3441 PRESSURE: 1309000 116.888 27.2113 55.2108 27.2116 -43.8777 -76.9448 55.2105 -76.9449 298.108 GPRESSURE: 1309000 144.09 40.8591 -78.2244 26.7942 -46.9408 -84.5002 78.3421 -84.4313 370.731 PRESSAVG: 1309000 33.2598 -13.3647 11.3225 -13.3647 -1.42953 13.653 11.3225 13.6529 -25.4543 GPRESSAVG: 1309000 33.3729 -13.4968 11.6083 -13.1983 -1.74701 14.1161 10.9345 13.3526 -25.0383 TIMING: 1309000 CPU: 3439.19, 0.00260056/step Wall: 3439.19, 0.00260056/step, 6.27818 hours remaining, 207.746094 MB of memory in use. ENERGY: 1309000 610.5328 1888.9260 1872.1645 97.7191 -213338.5140 18334.9751 0.0000 0.0000 34251.8281 -156282.3684 296.5207 -190534.1965 -156184.3915 298.4807 123.7062 155.9600 558973.0425 2.1253 2.1959 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1310000 WRITING COORDINATES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1310000 -133.751 25.4223 13.0468 25.4207 -132.681 41.8815 13.0477 41.8814 -20.3779 GPRESSURE: 1310000 -94.1453 114.2 96.1695 -47.3598 -100.258 68.6697 -22.2507 60.3148 5.75603 PRESSAVG: 1310000 12.5288 8.95381 32.0797 8.9538 -5.91792 -7.5583 32.0798 -7.5583 0.357091 GPRESSAVG: 1310000 12.4217 9.13325 32.2226 8.67113 -5.64174 -7.76603 32.4726 -7.40232 0.160177 TIMING: 1310000 CPU: 3441.83, 0.0026386/step Wall: 3441.83, 0.0026386/step, 6.3693 hours remaining, 207.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310000 637.9867 1875.7521 1869.9961 115.4987 -212894.3164 17927.3019 0.0000 0.0000 34486.4056 -155981.3753 298.5515 -190467.7809 -155890.7280 298.4964 -95.6033 -62.8825 560945.5959 2.3227 2.3134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1310000 PRESSURE: 1311000 28.1324 -136.326 86.9255 -136.327 16.7214 34.8936 86.9261 34.8936 -195.03 GPRESSURE: 1311000 50.7932 -91.117 60.7991 -93.0515 20.9047 59.6418 51.3027 -30.7767 -126.122 PRESSAVG: 1311000 29.0411 0.255422 -9.14057 0.255415 -10.6203 -8.28538 -9.14055 -8.28541 -17.4192 GPRESSAVG: 1311000 29.1397 0.15499 -9.59488 0.74512 -10.8156 -8.28473 -8.85727 -8.017 -17.3394 TIMING: 1311000 CPU: 3444.44, 0.00261212/step Wall: 3444.44, 0.00261212/step, 6.30463 hours remaining, 207.945312 MB of memory in use. ENERGY: 1311000 639.9572 1909.0060 1868.0159 113.7506 -212886.7643 18125.0701 0.0000 0.0000 34612.2238 -155618.7407 299.6407 -190230.9645 -155523.2368 298.9073 -50.0588 -18.1413 561710.8316 0.3339 0.3283 PRESSURE: 1312000 71.1649 168.293 -95.8022 168.293 210.745 -100.549 -95.8019 -100.549 -48.458 GPRESSURE: 1312000 102.938 166.849 -32.9991 123.798 214.835 -135.538 -85.6271 -128.642 10.8726 PRESSAVG: 1312000 14.1465 8.92614 -9.92864 8.92612 -10.9823 31.6195 -9.92866 31.6195 -23.9714 GPRESSAVG: 1312000 14.1459 9.16134 -9.54669 8.53309 -11.1237 31.4522 -10.2575 31.7761 -23.4197 TIMING: 1312000 CPU: 3447.04, 0.00259305/step Wall: 3447.04, 0.00259305/step, 6.2579 hours remaining, 207.945312 MB of memory in use. ENERGY: 1312000 632.6009 1869.8376 1827.0805 97.6634 -213069.4926 18286.4377 0.0000 0.0000 34706.2700 -155649.6024 300.4548 -190355.8724 -155558.8421 298.9542 77.8174 109.5487 561411.3359 -6.9357 -6.7992 LDB: ============= START OF LOAD BALANCING ============== 3451.18 LDB: ============== END OF LOAD BALANCING =============== 3451.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3451.18 LDB: ============= START OF LOAD BALANCING ============== 3451.44 LDB: Largest compute 5796 load 0.022402 is 18.6% of average load 0.120205 LDB: Average compute 0.001360 is 1.1% of average load 0.120205 LDB: TIME 3451.44 LOAD: AVG 0.120205 MAX 0.168266 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.457 MB LDB: TIME 3451.44 LOAD: AVG 0.120205 MAX 0.168266 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: TIME 3451.44 LOAD: AVG 0.120205 MAX 0.168266 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3451.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3451.45 PRESSURE: 1313000 247.705 27.4724 -2.30568 27.4734 41.6606 -17.0576 -2.30424 -17.0585 16.2107 GPRESSURE: 1313000 304.104 50.2984 3.70687 -10.9633 26.6764 5.90284 20.3427 -87.3448 81.1594 PRESSAVG: 1313000 -19.7369 -16.5643 -22.4007 -16.5644 -4.52293 -17.6646 -22.4007 -17.6645 21.3533 GPRESSAVG: 1313000 -19.7798 -16.6743 -22.8894 -16.5525 -4.43377 -17.9495 -22.4089 -17.7175 21.2385 TIMING: 1313000 CPU: 3449.64, 0.00260156/step Wall: 3449.64, 0.00260156/step, 6.2777 hours remaining, 206.257812 MB of memory in use. ENERGY: 1313000 637.1803 1887.2926 1871.2367 104.7268 -212934.1048 18449.6553 0.0000 0.0000 34711.2707 -155272.7423 300.4981 -189984.0130 -155171.4291 299.7835 101.8589 137.3133 563627.4535 -0.9688 -0.9917 PRESSURE: 1314000 107.485 113.176 -24.7649 113.177 184.247 -68.6635 -24.7656 -68.663 135.963 GPRESSURE: 1314000 148.435 136.69 9.01079 180.131 180.139 -67.1178 -19.0174 -27.5837 194.629 PRESSAVG: 1314000 -17.0135 10.4605 1.5273 10.4605 -3.50482 -32.9354 1.5273 -32.9355 10.0342 GPRESSAVG: 1314000 -16.8143 10.223 1.84325 10.4768 -3.0232 -32.6823 1.57506 -32.924 9.39549 TIMING: 1314000 CPU: 3452.23, 0.00258942/step Wall: 3452.23, 0.00258942/step, 6.24768 hours remaining, 206.460938 MB of memory in use. ENERGY: 1314000 627.1278 1870.3424 1849.8199 109.3362 -213060.3001 18587.9186 0.0000 0.0000 34443.9680 -155571.7872 298.1841 -190015.7552 -155474.1236 299.9391 142.5650 174.4007 563104.0600 -3.4947 -3.4807 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1315000 WRITING COORDINATES TO RESTART FILE AT STEP 1315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1315000 -88.3331 9.7314 110.494 9.73231 0.0822927 -58.6981 110.494 -58.6979 -195.802 GPRESSURE: 1315000 -63.1426 -41.934 125.253 43.5479 23.6584 -28.9923 47.8408 -94.4589 -144.627 PRESSAVG: 1315000 -6.42665 2.82125 -24.1558 2.82125 8.91124 -33.0815 -24.1558 -33.0816 -16.1843 GPRESSAVG: 1315000 -6.2787 3.10234 -24.0608 2.67602 8.76041 -32.5733 -24.1398 -33.4225 -15.9688 TIMING: 1315000 CPU: 3454.86, 0.00262744/step Wall: 3454.86, 0.00262744/step, 6.3387 hours remaining, 206.460938 MB of memory in use. ENERGY: 1315000 693.6082 1809.0340 1886.6157 100.5664 -212685.2448 18125.9009 0.0000 0.0000 34345.5154 -155724.0042 297.3318 -190069.5196 -155626.9714 299.5205 -94.6843 -61.3704 563278.8594 -4.5666 -4.4957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1315000 WRITING VELOCITIES TO RESTART FILE AT STEP 1315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1316000 72.3422 3.22464 -25.0184 3.22557 62.0436 1.6793 -25.018 1.67983 61.3546 GPRESSURE: 1316000 95.3117 -6.86277 -56.4636 -13.6935 146.513 -29.9709 -26.9178 43.0947 59.8367 PRESSAVG: 1316000 25.824 12.8653 16.8789 12.8653 16.5284 19.9343 16.879 19.9344 -49.5207 GPRESSAVG: 1316000 25.64 12.979 16.3303 12.7397 16.5195 19.3498 17.0927 20.3717 -49.3663 TIMING: 1316000 CPU: 3457.45, 0.00259441/step Wall: 3457.45, 0.00259441/step, 6.2583 hours remaining, 206.460938 MB of memory in use. ENERGY: 1316000 628.0386 1877.6119 1825.6918 99.9358 -213020.8208 18299.2390 0.0000 0.0000 34573.7411 -155716.5624 299.3075 -190290.3036 -155627.7345 298.7050 65.2468 100.5538 562707.9025 -2.3894 -2.4023 LDB: ============= START OF LOAD BALANCING ============== 3461.59 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3461.59 LDB: =============== DONE WITH MIGRATION ================ 3461.59 LDB: ============= START OF LOAD BALANCING ============== 3461.85 LDB: Largest compute 5796 load 0.022677 is 18.9% of average load 0.120110 LDB: Average compute 0.001366 is 1.1% of average load 0.120110 LDB: TIME 3461.85 LOAD: AVG 0.12011 MAX 0.167179 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.973 MB LDB: TIME 3461.85 LOAD: AVG 0.12011 MAX 0.167179 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: TIME 3461.85 LOAD: AVG 0.12011 MAX 0.167179 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3461.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3461.86 PRESSURE: 1317000 101.212 -189.17 10.127 -189.169 42.1132 34.8699 10.1267 34.8699 61.2877 GPRESSURE: 1317000 100.655 -310.149 22.0616 -96.1076 79.0017 -8.35662 -19.1247 5.80104 118.068 PRESSAVG: 1317000 -28.3499 6.1934 2.68045 6.1934 21.3178 30.3268 2.68049 30.3268 24.8936 GPRESSAVG: 1317000 -28.2385 5.94157 2.60195 6.36872 21.3184 30.7227 2.53927 30.3885 24.7968 TIMING: 1317000 CPU: 3460.06, 0.00260678/step Wall: 3460.06, 0.00260678/step, 6.28741 hours remaining, 206.261719 MB of memory in use. ENERGY: 1317000 637.7812 1899.6051 1846.4176 112.6914 -212915.7315 18191.6347 0.0000 0.0000 34553.5606 -155674.0408 299.1328 -190227.6014 -155576.6727 299.0975 68.2043 99.2417 562314.8676 5.9538 5.9589 PRESSURE: 1318000 32.38 -12.522 -19.2508 -12.5218 -158.846 -60.5517 -19.2514 -60.551 55.8157 GPRESSURE: 1318000 95.4737 34.4841 52.6844 9.7516 -121.451 -29.4451 -48.3144 -10.1594 69.1068 PRESSAVG: 1318000 -20.5578 -18.8331 9.15087 -18.8331 53.2317 17.949 9.15084 17.9489 -38.3393 GPRESSAVG: 1318000 -20.6998 -18.421 9.38467 -18.885 53.184 17.7177 9.01571 17.9653 -37.9882 TIMING: 1318000 CPU: 3462.64, 0.00258356/step Wall: 3462.64, 0.00258356/step, 6.23069 hours remaining, 206.261719 MB of memory in use. ENERGY: 1318000 659.5219 1888.9476 1864.5580 110.9010 -213067.3051 18218.9059 0.0000 0.0000 34549.7626 -155774.7081 299.0999 -190324.4707 -155675.6296 299.1688 -23.5502 14.3765 561869.9763 -1.8885 -1.8347 PRESSURE: 1319000 113.055 -12.8998 -133.735 -12.9 16.0828 -85.0096 -133.735 -85.0098 227.377 GPRESSURE: 1319000 180.222 25.5614 -110.494 55.8594 102.523 -104.59 -154.084 -153.763 175.269 PRESSAVG: 1319000 0.700256 13.2732 12.3603 13.2732 -39.9089 -6.07314 12.3603 -6.07312 26.6713 GPRESSAVG: 1319000 0.785279 12.4234 12.7299 13.4588 -39.5567 -5.79413 11.8622 -6.05261 26.0898 TIMING: 1319000 CPU: 3465.23, 0.00258848/step Wall: 3465.23, 0.00258848/step, 6.24184 hours remaining, 206.261719 MB of memory in use. ENERGY: 1319000 669.1308 1785.8146 1829.0953 109.5836 -213578.1524 18527.0701 0.0000 0.0000 34406.7113 -156250.7468 297.8615 -190657.4580 -156154.6826 298.8961 118.8383 152.6710 561305.4743 -4.1791 -4.2272 WRITING VELOCITIES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1320000 WRITING COORDINATES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1320000 -133.488 92.7534 -18.283 92.7534 -307.725 145.202 -18.2828 145.202 -144.302 GPRESSURE: 1320000 -141.441 170.025 -148.901 12.3699 -280.462 184.341 155.777 125.359 -66.8374 PRESSAVG: 1320000 -4.37543 -15.8915 -7.78107 -15.8915 8.98464 -24.0328 -7.7811 -24.0328 -13.1316 GPRESSAVG: 1320000 -4.38951 -15.4835 -8.25879 -15.9004 8.7882 -24.0906 -7.64629 -24.2504 -12.8642 TIMING: 1320000 CPU: 3468.05, 0.00281775/step Wall: 3468.05, 0.00281775/step, 6.79391 hours remaining, 206.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320000 659.4839 1882.6858 1847.9656 112.2918 -212706.8031 17844.5411 0.0000 0.0000 34520.4641 -155839.3708 298.8463 -190359.8349 -155749.8875 297.6358 -195.1717 -162.9134 562078.5908 -2.8408 -2.8218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1320000 LDB: ============= START OF LOAD BALANCING ============== 3472.21 LDB: ============== END OF LOAD BALANCING =============== 3472.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3472.21 LDB: ============= START OF LOAD BALANCING ============== 3472.47 LDB: Largest compute 5797 load 0.022797 is 19.0% of average load 0.120183 LDB: Average compute 0.001372 is 1.1% of average load 0.120183 LDB: TIME 3472.48 LOAD: AVG 0.120183 MAX 0.169004 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.547 MB LDB: TIME 3472.48 LOAD: AVG 0.120183 MAX 0.169004 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.699 MB LDB: TIME 3472.48 LOAD: AVG 0.120183 MAX 0.169004 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3472.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3472.48 PRESSURE: 1321000 -122.022 16.2632 115.045 16.2623 427.61 55.0215 115.045 55.0225 173.855 GPRESSURE: 1321000 -56.4235 15.9261 158.875 -43.7507 416.22 62.9623 3.98092 99.68 226.434 PRESSAVG: 1321000 -5.52999 -34.5822 1.48647 -34.5822 27.6552 7.41274 1.48645 7.41273 -19.9163 GPRESSAVG: 1321000 -5.41879 -35.1474 1.78062 -34.594 27.3097 7.9457 1.33144 7.43634 -19.8761 TIMING: 1321000 CPU: 3470.68, 0.00262866/step Wall: 3470.68, 0.00262866/step, 6.33727 hours remaining, 207.488281 MB of memory in use. ENERGY: 1321000 600.0754 1825.4621 1846.4707 106.1618 -212908.1063 18262.1658 0.0000 0.0000 34671.5938 -155596.1766 300.1547 -190267.7704 -155507.0102 299.3452 159.8143 195.4102 561156.7977 0.7363 0.6716 PRESSURE: 1322000 143.605 -19.3759 -143.99 -19.3742 39.8069 28.9886 -143.989 28.9881 -29.9523 GPRESSURE: 1322000 175.824 -77.5894 -130.718 30.9376 49.5794 92.3377 -110.568 74.0628 20.6411 PRESSAVG: 1322000 39.5406 -29.0774 0.187914 -29.0774 -2.21711 0.914781 0.187931 0.914746 -10.1997 GPRESSAVG: 1322000 39.3236 -28.5102 0.600125 -29.1506 -2.03196 0.862919 0.209328 0.893145 -10.3947 TIMING: 1322000 CPU: 3473.26, 0.00258615/step Wall: 3473.26, 0.00258615/step, 6.23406 hours remaining, 207.488281 MB of memory in use. ENERGY: 1322000 629.2688 1841.6177 1851.3236 98.5738 -212714.2233 18152.3213 0.0000 0.0000 34601.6739 -155539.4441 299.5494 -190141.1180 -155444.7673 299.6527 51.1531 82.0149 562113.4085 9.0413 8.9656 PRESSURE: 1323000 -30.9027 -25.6516 62.8094 -25.6516 -63.7823 -122.509 62.8101 -122.507 -123.727 GPRESSURE: 1323000 -16.1944 64.4154 104.424 -61.3676 -30.4391 -163.808 30.6347 -162.042 -82.5867 PRESSAVG: 1323000 -39.4153 -16.5138 -0.692741 -16.5139 -1.64605 13.1439 -0.69276 13.1439 36.8193 GPRESSAVG: 1323000 -39.6251 -16.4818 -1.32603 -16.4605 -1.56316 13.0249 -0.530944 13.0457 36.9291 TIMING: 1323000 CPU: 3475.86, 0.00259582/step Wall: 3475.86, 0.00259582/step, 6.25665 hours remaining, 207.488281 MB of memory in use. ENERGY: 1323000 674.8594 1864.4271 1834.3603 103.4486 -212590.6309 17926.6123 0.0000 0.0000 34419.0657 -155767.8576 297.9685 -190186.9232 -155676.5251 299.7629 -72.8039 -43.0734 563389.3285 -1.4140 -1.4197 PRESSURE: 1324000 -89.8822 -31.9935 -47.4557 -31.9939 52.0983 23.9616 -47.4562 23.9615 47.5943 GPRESSURE: 1324000 13.9428 -62.612 -3.61174 -13.4309 42.8524 59.5887 -96.4348 2.9103 53.0979 PRESSAVG: 1324000 28.6905 -9.04323 11.2514 -9.04323 7.41293 40.8483 11.2514 40.8483 -45.9591 GPRESSAVG: 1324000 28.8442 -9.24771 11.613 -9.17022 7.40439 40.8626 10.7713 40.9039 -46.1229 TIMING: 1324000 CPU: 3478.45, 0.00259612/step Wall: 3478.45, 0.00259612/step, 6.25666 hours remaining, 207.488281 MB of memory in use. ENERGY: 1324000 616.9583 1882.8921 1857.0091 115.1113 -212915.9776 18155.4097 0.0000 0.0000 34522.0059 -155766.5912 298.8597 -190288.5971 -155668.5049 298.7477 3.2701 36.6310 562359.1471 -3.2852 -3.2914 LDB: ============= START OF LOAD BALANCING ============== 3482.6 LDB: ============== END OF LOAD BALANCING =============== 3482.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3482.6 LDB: ============= START OF LOAD BALANCING ============== 3482.86 LDB: Largest compute 5797 load 0.023037 is 19.2% of average load 0.120261 LDB: Average compute 0.001367 is 1.1% of average load 0.120261 LDB: TIME 3482.86 LOAD: AVG 0.120261 MAX 0.171029 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.52 MB LDB: TIME 3482.86 LOAD: AVG 0.120261 MAX 0.171029 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: TIME 3482.86 LOAD: AVG 0.120261 MAX 0.171029 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: ============== END OF LOAD BALANCING =============== 3482.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3482.87 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1325000 WRITING COORDINATES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1325000 -66.1498 100.692 31.8497 100.692 -338.093 103.952 31.8498 103.951 -155.272 GPRESSURE: 1325000 -38.9556 71.2955 68.8923 59.0156 -298.737 77.573 -19.4991 13.8833 -115.033 PRESSAVG: 1325000 -5.6499 -19.9672 -11.9141 -19.9671 29.1373 25.4313 -11.9141 25.4312 -4.57161 GPRESSAVG: 1325000 -5.74269 -19.9936 -12.0185 -19.8194 29.1733 25.6418 -11.7111 25.1935 -4.59759 TIMING: 1325000 CPU: 3481.92, 0.00346978/step Wall: 3481.92, 0.00346978/step, 8.36121 hours remaining, 208.210938 MB of memory in use. ENERGY: 1325000 655.1215 1904.1328 1832.9688 100.0512 -212878.7060 18052.5258 0.0000 0.0000 34673.2660 -155660.6400 300.1691 -190333.9060 -155561.7147 299.2214 -186.5047 -150.9088 562444.0207 6.3053 6.2777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1325000 WRITING VELOCITIES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1326000 137.746 -162.43 161.398 -162.429 -139.626 13.5997 161.398 13.5989 44.9741 GPRESSURE: 1326000 134.108 -245.787 148.842 -41.5538 -91.8735 56.9392 164.458 -36.1602 101.535 PRESSAVG: 1326000 -27.9003 11.5304 33.3212 11.5304 18.0091 -16.3474 33.3212 -16.3475 5.12703 GPRESSAVG: 1326000 -27.5591 11.6686 32.9951 11.63 17.6711 -15.9821 33.3516 -16.5265 5.504 TIMING: 1326000 CPU: 3484.63, 0.00270134/step Wall: 3484.63, 0.00270134/step, 6.50872 hours remaining, 208.210938 MB of memory in use. ENERGY: 1326000 640.1987 1879.9505 1860.2823 117.1474 -212743.7914 18164.5180 0.0000 0.0000 34523.3368 -155558.3578 298.8712 -190081.6946 -155467.3620 299.2902 14.3647 47.9230 563194.2699 -1.5881 -1.4613 PRESSURE: 1327000 -36.9108 -68.0342 66.829 -68.0334 -154.834 -2.79864 66.8301 -2.7983 -234.799 GPRESSURE: 1327000 35.4797 -140.768 82.9446 -62.5029 -167.39 11.0095 85.3895 5.3022 -190.779 PRESSAVG: 1327000 -21.2761 26.6651 -4.32552 26.6651 4.02764 2.62098 -4.32556 2.62099 18.4166 GPRESSAVG: 1327000 -21.1985 26.5507 -4.16509 26.6095 4.15626 2.72265 -4.04506 2.77093 18.374 TIMING: 1327000 CPU: 3487.21, 0.00258447/step Wall: 3487.21, 0.00258447/step, 6.22641 hours remaining, 208.210938 MB of memory in use. ENERGY: 1327000 657.7623 1884.3328 1835.7333 107.3123 -212610.4354 18015.6140 0.0000 0.0000 34371.9125 -155737.7683 297.5603 -190109.6807 -155644.0214 298.9092 -142.1813 -107.5630 562449.9534 0.3894 0.4439 PRESSURE: 1328000 -64.9568 -121.967 -10.3585 -121.968 9.28543 129.809 -10.3579 129.81 33.7243 GPRESSURE: 1328000 -27.2048 -105.365 -27.7233 -54.2928 59.6155 168.234 -88.4127 27.406 45.3671 PRESSAVG: 1328000 14.3353 6.97909 -8.65873 6.97907 12.5297 23.7459 -8.65871 23.7459 -15.8795 GPRESSAVG: 1328000 14.2963 7.10453 -8.64801 6.98849 12.5529 23.5513 -8.47367 24.1316 -16.0057 TIMING: 1328000 CPU: 3489.8, 0.00259199/step Wall: 3489.8, 0.00259199/step, 6.24381 hours remaining, 208.210938 MB of memory in use. ENERGY: 1328000 630.0986 1895.5562 1851.5777 96.3991 -213424.8101 18322.6273 0.0000 0.0000 34587.9012 -156040.6502 299.4301 -190628.5514 -155941.1942 298.7580 -7.3157 25.9260 561683.9472 3.6618 3.6145 LDB: ============= START OF LOAD BALANCING ============== 3493.95 LDB: ============== END OF LOAD BALANCING =============== 3493.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3493.95 LDB: ============= START OF LOAD BALANCING ============== 3494.21 LDB: Largest compute 5796 load 0.023475 is 19.5% of average load 0.120179 LDB: Average compute 0.001373 is 1.1% of average load 0.120179 LDB: TIME 3494.21 LOAD: AVG 0.120179 MAX 0.167751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.035 MB LDB: TIME 3494.21 LOAD: AVG 0.120179 MAX 0.167751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.039 MB LDB: TIME 3494.21 LOAD: AVG 0.120179 MAX 0.167751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.039 MB LDB: ============== END OF LOAD BALANCING =============== 3494.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3494.22 PRESSURE: 1329000 -20.7405 27.37 -69.9693 27.3695 -362.56 -50.129 -69.9692 -50.1296 -235.111 GPRESSURE: 1329000 3.19239 119.308 -113.65 1.00826 -340.987 -83.3125 -14.4153 -31.8639 -172.83 PRESSAVG: 1329000 -4.10512 11.1788 19.0038 11.1788 3.9347 -8.62608 19.0038 -8.62607 6.81197 GPRESSAVG: 1329000 -3.97986 11.4672 18.1159 11.0647 3.95594 -8.61654 19.4969 -8.64507 6.60606 TIMING: 1329000 CPU: 3492.41, 0.00261016/step Wall: 3492.41, 0.00261016/step, 6.28686 hours remaining, 207.808594 MB of memory in use. ENERGY: 1329000 668.4255 1837.1163 1840.6257 111.5010 -212752.2777 17829.0816 0.0000 0.0000 34453.1791 -156012.3485 298.2638 -190465.5275 -155918.6575 298.0367 -206.1370 -170.2083 563091.7329 2.2139 2.1940 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1330000 WRITING COORDINATES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1330000 197.815 74.4689 -84.677 74.4686 -90.5988 -58.987 -84.6756 -58.9882 12.0893 GPRESSURE: 1330000 234.32 6.63895 -27.1951 10.0901 -63.4457 -44.0248 -166.484 56.961 33.3576 PRESSAVG: 1330000 2.75667 7.1027 -6.52023 7.10269 -11.4842 0.502101 -6.52022 0.502087 18.6663 GPRESSAVG: 1330000 2.87812 6.88147 -6.29671 7.38894 -11.6605 0.269646 -6.78412 0.306607 18.7666 TIMING: 1330000 CPU: 3495.06, 0.00264346/step Wall: 3495.06, 0.00264346/step, 6.36633 hours remaining, 207.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330000 646.0256 1881.8965 1861.6184 116.7497 -213143.2382 18202.2432 0.0000 0.0000 34427.8300 -156006.8747 298.0444 -190434.7047 -155915.8916 298.5909 39.7685 68.0774 560819.6655 3.3129 3.3281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1330000 PRESSURE: 1331000 -262.293 -59.5861 -52.8165 -59.5865 -118.791 9.59068 -52.8164 9.59213 68.4858 GPRESSURE: 1331000 -192.505 -154.759 -5.61732 84.2455 -87.3693 -0.864791 -30.171 17.8617 74.6 PRESSAVG: 1331000 2.21373 -23.1054 13.9532 -23.1054 -11.1267 -7.19288 13.9532 -7.19291 22.5567 GPRESSAVG: 1331000 2.12793 -23.0365 14.7251 -23.0278 -11.313 -7.31794 13.6179 -7.04538 22.5796 TIMING: 1331000 CPU: 3497.65, 0.00259318/step Wall: 3497.65, 0.00259318/step, 6.24453 hours remaining, 207.808594 MB of memory in use. ENERGY: 1331000 673.6182 1921.1414 1839.4603 102.4826 -212635.2061 18075.2435 0.0000 0.0000 34496.8755 -155526.3846 298.6421 -190023.2601 -155435.4584 299.5345 -104.1994 -68.4247 562223.5784 4.5479 4.4648 PRESSURE: 1332000 -88.9695 -13.7692 119.329 -13.7684 -67.8964 246.656 119.33 246.656 -405.445 GPRESSURE: 1332000 -34.7992 22.3649 145.582 3.15598 -68.3775 251.062 32.475 213.852 -355.749 PRESSAVG: 1332000 -24.4443 -5.53017 -2.78453 -5.53015 -11.7502 1.14187 -2.78453 1.14188 34.8658 GPRESSAVG: 1332000 -24.6263 -5.26585 -2.92732 -5.75281 -11.7597 1.20742 -2.60565 1.11511 35.024 TIMING: 1332000 CPU: 3500.23, 0.00258603/step Wall: 3500.23, 0.00258603/step, 6.22658 hours remaining, 207.808594 MB of memory in use. ENERGY: 1332000 643.4265 1885.4921 1859.0877 108.4865 -212423.1062 17856.7104 0.0000 0.0000 34831.0714 -155238.8317 301.5353 -190069.9031 -155142.2651 300.1838 -187.4370 -152.9753 563270.2149 -0.4429 -0.4540 LDB: ============= START OF LOAD BALANCING ============== 3504.38 LDB: ============== END OF LOAD BALANCING =============== 3504.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3504.38 LDB: ============= START OF LOAD BALANCING ============== 3504.64 LDB: Largest compute 5797 load 0.023468 is 19.5% of average load 0.120156 LDB: Average compute 0.001371 is 1.1% of average load 0.120156 LDB: TIME 3504.64 LOAD: AVG 0.120156 MAX 0.173474 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.023 MB LDB: TIME 3504.64 LOAD: AVG 0.120156 MAX 0.173474 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: TIME 3504.64 LOAD: AVG 0.120156 MAX 0.173474 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3504.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3504.65 PRESSURE: 1333000 10.516 -61.2462 32.3963 -61.2459 -40.311 71.8747 32.3968 71.8759 -164.011 GPRESSURE: 1333000 30.1835 -52.1229 18.6583 -95.6413 27.1959 56.564 -12.3285 91.955 -140.78 PRESSAVG: 1333000 -20.8554 -19.7554 -29.4869 -19.7554 -2.94793 0.916436 -29.4868 0.916398 1.53852 GPRESSAVG: 1333000 -20.8525 -20.0921 -29.7232 -19.6833 -2.67086 1.22256 -29.8948 0.72562 1.18402 TIMING: 1333000 CPU: 3502.84, 0.00260288/step Wall: 3502.84, 0.00260288/step, 6.26643 hours remaining, 209.027344 MB of memory in use. ENERGY: 1333000 615.4122 1892.6428 1860.4510 105.2706 -212476.4527 18000.6386 0.0000 0.0000 34673.6054 -155328.4320 300.1721 -190002.0374 -155232.6008 300.5099 -64.6019 -27.8004 563678.3429 -7.4216 -7.4465 PRESSURE: 1334000 -132.017 -17.8104 -30.7416 -17.8098 -245.773 28.7575 -30.7422 28.7576 18.3576 GPRESSURE: 1334000 -86.4385 -65.1891 -15.3789 -35.2815 -266.211 -1.63915 -37.6862 -64.7701 84.8834 PRESSAVG: 1334000 -34.0982 -29.6709 -12.7906 -29.6708 16.9195 -0.0510859 -12.7906 -0.0510674 11.7421 GPRESSAVG: 1334000 -34.1777 -29.6865 -12.4332 -29.6972 17.1599 -0.279073 -12.794 0.158076 11.7923 TIMING: 1334000 CPU: 3505.43, 0.0025969/step Wall: 3505.43, 0.0025969/step, 6.25131 hours remaining, 209.230469 MB of memory in use. ENERGY: 1334000 654.0026 1898.5516 1868.9154 112.0712 -212517.4419 17917.8724 0.0000 0.0000 34721.0057 -155345.0229 300.5824 -190066.0286 -155253.8896 300.1649 -119.8106 -89.2554 561213.8083 -1.8122 -1.7418 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1335000 WRITING COORDINATES TO RESTART FILE AT STEP 1335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1335000 -151.19 30.4472 -51.4753 30.448 -140.874 -0.860878 -51.4739 -0.860001 40.9556 GPRESSURE: 1335000 -125.65 40.5109 -40.3567 9.70447 -85.5974 -56.5038 -70.701 -25.2982 56.4826 PRESSAVG: 1335000 -9.50761 5.6168 -5.96139 5.61683 22.3628 -4.09323 -5.9614 -4.09325 -17.092 GPRESSAVG: 1335000 -9.42324 5.44914 -5.72407 5.26658 22.3113 -4.01753 -5.63841 -3.98775 -16.8183 TIMING: 1335000 CPU: 3508.07, 0.00263111/step Wall: 3508.07, 0.00263111/step, 6.33295 hours remaining, 209.230469 MB of memory in use. ENERGY: 1335000 621.3454 1920.2627 1849.4219 110.8674 -212996.7406 17976.9373 0.0000 0.0000 34643.7996 -155874.1062 299.9140 -190517.9059 -155785.6909 299.7145 -83.7030 -51.5884 562712.4086 -1.4123 -1.3101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1335000 PRESSURE: 1336000 -36.3943 61.4795 23.9761 61.4789 -254.254 -62.5699 23.9757 -62.5686 -81.0444 GPRESSURE: 1336000 32.7652 68.4053 94.5249 45.5501 -251.336 -46.7983 -11.0163 -97.3642 -50.6428 PRESSAVG: 1336000 -26.8409 4.52455 -31.6108 4.52453 23.2706 -36.2249 -31.6108 -36.2249 11.4082 GPRESSAVG: 1336000 -26.9071 4.29242 -32.4739 4.77657 23.1756 -36.5072 -31.4938 -36.1654 11.3093 TIMING: 1336000 CPU: 3510.66, 0.00259428/step Wall: 3510.66, 0.00259428/step, 6.24358 hours remaining, 209.230469 MB of memory in use. ENERGY: 1336000 645.2630 1975.8006 1849.9265 106.4041 -212838.5805 17879.9819 0.0000 0.0000 34307.2467 -156073.9577 297.0005 -190381.2044 -155981.5683 299.0769 -123.8976 -89.7377 562454.8011 2.6126 2.5259 LDB: ============= START OF LOAD BALANCING ============== 3514.8 LDB: ============== END OF LOAD BALANCING =============== 3514.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3514.8 LDB: ============= START OF LOAD BALANCING ============== 3515.06 LDB: Largest compute 5796 load 0.023332 is 19.4% of average load 0.120028 LDB: Average compute 0.001371 is 1.1% of average load 0.120028 LDB: TIME 3515.07 LOAD: AVG 0.120028 MAX 0.171122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.973 MB LDB: TIME 3515.07 LOAD: AVG 0.120028 MAX 0.171122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: TIME 3515.07 LOAD: AVG 0.120028 MAX 0.171122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3515.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3515.07 PRESSURE: 1337000 -84.2962 -45.6582 -100.966 -45.659 117.988 -58.3572 -100.967 -58.3567 -34.6951 GPRESSURE: 1337000 -75.1873 -50.0309 -138.692 -90.165 151.225 -75.5152 -43.5271 46.7384 24.4224 PRESSAVG: 1337000 -1.99085 -16.7786 12.5117 -16.7786 19.5484 -0.363716 12.5117 -0.363748 -6.57533 GPRESSAVG: 1337000 -2.119 -16.6031 13.0184 -17.042 19.6984 -0.320881 12.2307 -0.418772 -6.80418 TIMING: 1337000 CPU: 3513.27, 0.00260597/step Wall: 3513.27, 0.00260597/step, 6.27098 hours remaining, 207.804688 MB of memory in use. ENERGY: 1337000 637.7877 1900.8133 1872.4338 103.5050 -212748.6375 18014.9666 0.0000 0.0000 34509.1313 -155709.9998 298.7482 -190219.1311 -155620.3500 298.8134 -0.3344 33.4867 561725.5722 3.6607 3.5917 PRESSURE: 1338000 26.8444 76.7963 -128.624 76.7969 -145.493 28.6242 -128.624 28.624 102.567 GPRESSURE: 1338000 39.3782 62.8614 -107.118 69.1812 -90.8515 -44.1856 -148.544 -1.85969 114.835 PRESSAVG: 1338000 33.4427 -18.0685 4.06829 -18.0684 -19.0472 8.10589 4.06828 8.10591 -18.7191 GPRESSAVG: 1338000 33.4541 -17.8084 4.15524 -17.883 -19.194 8.66859 4.33314 7.75798 -18.6772 TIMING: 1338000 CPU: 3515.85, 0.00258732/step Wall: 3515.85, 0.00258732/step, 6.22538 hours remaining, 207.945312 MB of memory in use. ENERGY: 1338000 668.7236 1851.7475 1845.0151 103.2790 -212621.4247 18213.7670 0.0000 0.0000 34240.7309 -155698.1615 296.4246 -189938.8924 -155601.1414 298.9975 -5.3607 21.1206 563733.5251 -1.4412 -1.4723 PRESSURE: 1339000 -182.5 33.285 74.6188 33.2858 -380.692 100.483 74.6186 100.484 -324.952 GPRESSURE: 1339000 -140.503 73.3758 44.556 18.2243 -380.435 117.735 120.103 69.5708 -264.582 PRESSAVG: 1339000 58.5736 5.98876 -13.6852 5.98875 -34.517 5.82096 -13.6852 5.82101 -21.2931 GPRESSAVG: 1339000 58.8766 5.61507 -14.1149 5.89827 -34.8647 5.15797 -14.3266 6.01892 -21.1952 TIMING: 1339000 CPU: 3518.44, 0.00258924/step Wall: 3518.44, 0.00258924/step, 6.22928 hours remaining, 207.945312 MB of memory in use. ENERGY: 1339000 697.2627 1909.1779 1853.5430 98.7450 -212646.2766 17749.5523 0.0000 0.0000 34705.7334 -155632.2623 300.4502 -190337.9957 -155540.6527 299.0302 -296.0479 -261.8400 562795.0294 0.9212 0.9389 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1340000 WRITING COORDINATES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1340000 -202.659 -191.22 -134.909 -191.219 -158.77 -0.937282 -134.91 -0.938292 -165.194 GPRESSURE: 1340000 -211.62 -221.084 -173.737 -231.675 -129.816 21.8184 -114.673 50.9219 -83.3522 PRESSAVG: 1340000 -30.6235 0.805582 -16.5413 0.805599 -2.64711 21.0246 -16.5413 21.0246 24.8802 GPRESSAVG: 1340000 -30.8209 1.27337 -16.3568 0.952625 -2.36869 21.4173 -16.0142 21.102 24.8785 TIMING: 1340000 CPU: 3521.23, 0.00278374/step Wall: 3521.23, 0.00278374/step, 6.69645 hours remaining, 207.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340000 642.7213 1904.0079 1872.1756 100.4734 -212589.0746 17886.0695 0.0000 0.0000 34621.8973 -155561.7296 299.7244 -190183.6268 -155472.3253 299.2869 -175.5408 -141.5962 564006.7038 -2.7968 -2.7704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1340000 LDB: ============= START OF LOAD BALANCING ============== 3525.39 LDB: ============== END OF LOAD BALANCING =============== 3525.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3525.39 LDB: ============= START OF LOAD BALANCING ============== 3525.65 LDB: Largest compute 5796 load 0.024124 is 20.1% of average load 0.120231 LDB: Average compute 0.001376 is 1.1% of average load 0.120231 LDB: TIME 3525.65 LOAD: AVG 0.120231 MAX 0.168895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.742 MB LDB: TIME 3525.65 LOAD: AVG 0.120231 MAX 0.168895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: TIME 3525.65 LOAD: AVG 0.120231 MAX 0.168895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: ============== END OF LOAD BALANCING =============== 3525.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3525.66 PRESSURE: 1341000 -159.628 -7.83918 64.5326 -7.83962 -102.059 118.844 64.5329 118.844 186.199 GPRESSURE: 1341000 -156.942 -36.115 13.9524 1.69416 -43.4541 67.8256 34.0689 128.079 220.606 PRESSAVG: 1341000 -40.357 10.7938 -4.00183 10.7938 -10.3509 -23.7551 -4.00191 -23.7551 66.2179 GPRESSAVG: 1341000 -40.2924 10.7944 -4.22871 10.5571 -10.6672 -23.7723 -4.17481 -23.5609 66.1371 TIMING: 1341000 CPU: 3523.85, 0.00262326/step Wall: 3523.85, 0.00262326/step, 6.30967 hours remaining, 206.460938 MB of memory in use. ENERGY: 1341000 589.4107 1815.8462 1853.9199 108.9922 -212526.6606 17964.0381 0.0000 0.0000 34419.1947 -155775.2588 297.9696 -190194.4535 -155675.4933 299.5223 -25.1625 6.7367 563168.3267 5.1700 5.0592 PRESSURE: 1342000 -153.54 93.4292 6.41982 93.4289 -14.7867 -112.959 6.41914 -112.959 -126.061 GPRESSURE: 1342000 -124.635 86.0401 4.85914 95.4325 3.32675 -92.9897 32.8454 -97.034 -74.8716 PRESSAVG: 1342000 10.7054 4.30676 -6.92858 4.30675 4.55267 -11.4502 -6.92859 -11.4502 -16.8992 GPRESSAVG: 1342000 10.5068 4.30774 -6.17715 4.34505 4.71505 -11.7337 -6.86768 -11.5769 -16.8693 TIMING: 1342000 CPU: 3526.44, 0.00258917/step Wall: 3526.44, 0.00258917/step, 6.22696 hours remaining, 206.460938 MB of memory in use. ENERGY: 1342000 662.6071 1910.0503 1839.5717 121.3234 -212895.0252 18040.8729 0.0000 0.0000 34452.8161 -155867.7835 298.2607 -190320.5996 -155780.1338 299.2125 -98.1291 -65.3932 561370.6015 -0.5470 -0.5491 PRESSURE: 1343000 59.4044 -165.709 -74.464 -165.709 -20.6654 -65.5847 -74.4657 -65.5844 299.969 GPRESSURE: 1343000 61.8454 -102.88 -136.799 -133.548 -4.55069 15.8645 -101.847 -96.534 370.983 PRESSAVG: 1343000 -1.50968 -15.6185 -1.81914 -15.6184 -0.00286394 39.0335 -1.81915 39.0335 -4.72304 GPRESSAVG: 1343000 -1.58799 -15.8761 -1.86611 -15.3266 0.0433236 39.5942 -1.6795 39.145 -4.81874 TIMING: 1343000 CPU: 3529.03, 0.00259217/step Wall: 3529.03, 0.00259217/step, 6.23346 hours remaining, 206.460938 MB of memory in use. ENERGY: 1343000 660.6707 1923.7029 1851.4788 99.3220 -212840.4926 18341.7753 0.0000 0.0000 34590.3390 -155373.2039 299.4512 -189963.5429 -155287.9987 300.0463 112.9025 142.7591 563203.7574 -2.0785 -2.1211 PRESSURE: 1344000 -58.9466 6.87331 -89.4592 6.873 -104.813 0.970936 -89.4587 0.969571 -138.463 GPRESSURE: 1344000 11.0108 27.7433 -93.9743 73.6167 -109.782 54.9862 -105.688 -77.0257 -90.7742 PRESSAVG: 1344000 22.2812 2.35626 33.5877 2.35624 -6.23816 2.90618 33.5877 2.90615 6.85933 GPRESSAVG: 1344000 22.5223 2.30482 33.1672 2.4148 -6.20403 2.85264 33.8727 2.7484 6.39147 TIMING: 1344000 CPU: 3531.63, 0.00260098/step Wall: 3531.63, 0.00260098/step, 6.25392 hours remaining, 206.460938 MB of memory in use. ENERGY: 1344000 676.5011 1888.9873 1851.3614 98.2960 -212583.0622 17983.4285 0.0000 0.0000 34697.3913 -155387.0966 300.3780 -190084.4880 -155290.7247 300.3399 -100.7406 -63.1817 563113.7364 7.6341 7.5699 LDB: ============= START OF LOAD BALANCING ============== 3535.77 LDB: ============== END OF LOAD BALANCING =============== 3535.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3535.77 LDB: ============= START OF LOAD BALANCING ============== 3536.04 LDB: Largest compute 5796 load 0.024724 is 20.6% of average load 0.120227 LDB: Average compute 0.001369 is 1.1% of average load 0.120227 LDB: TIME 3536.04 LOAD: AVG 0.120227 MAX 0.168208 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.254 MB LDB: TIME 3536.04 LOAD: AVG 0.120227 MAX 0.168208 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: TIME 3536.04 LOAD: AVG 0.120227 MAX 0.168208 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: ============== END OF LOAD BALANCING =============== 3536.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3536.05 PRESSURE: 1345000 160.471 0.484882 -121.376 0.484267 97.2155 -63.2755 -121.376 -63.277 -117.911 GPRESSURE: 1345000 124.964 -101.604 -84.86 84.4498 115.887 -23.1434 -195.782 -189.487 -1.93839 PRESSAVG: 1345000 9.45754 3.48137 10.5842 3.48137 -10.8166 23.6852 10.5842 23.6852 -0.291086 GPRESSAVG: 1345000 9.02774 3.8982 10.7741 3.35442 -10.7312 23.4648 10.1052 23.4412 -0.0743615 TIMING: 1345000 CPU: 3534.24, 0.00261295/step Wall: 3534.24, 0.00261295/step, 6.28198 hours remaining, 208.316406 MB of memory in use. ENERGY: 1345000 665.2240 1906.0667 1842.0520 93.4676 -212848.4486 18129.7377 0.0000 0.0000 34597.8911 -155614.0096 299.5166 -190211.9007 -155521.1086 299.7692 46.5919 79.6376 562049.7610 -0.5501 -0.5926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1345000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1345000 WRITING COORDINATES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1346000 13.8928 176.957 16.3776 176.956 116.156 147.158 16.3776 147.157 -175.819 GPRESSURE: 1346000 39.7892 120.531 -4.9988 161.19 120.153 160.426 11.2283 158.925 -101.481 PRESSAVG: 1346000 44.8998 14.6439 26.2762 14.6439 -3.96148 -28.9041 26.2761 -28.9041 -18.2107 GPRESSAVG: 1346000 44.9206 14.4986 25.8975 14.8371 -4.04077 -28.7428 26.5773 -28.8875 -18.2415 TIMING: 1346000 CPU: 3536.9, 0.00265662/step Wall: 3536.9, 0.00265662/step, 6.38622 hours remaining, 208.316406 MB of memory in use. ENERGY: 1346000 644.6665 1868.6894 1859.5582 111.5184 -212733.0189 18116.9238 0.0000 0.0000 34515.2116 -155616.4510 298.8008 -190131.6626 -155524.1835 299.5035 -15.2566 19.4872 562463.6423 7.5759 7.5461 PRESSURE: 1347000 -9.04839 104.298 -66.6298 104.298 -159.08 90.0547 -66.6311 90.0543 106.776 GPRESSURE: 1347000 -16.6654 76.3751 -148.486 140.071 -111.445 68.3651 32.2724 132.644 178.783 PRESSAVG: 1347000 25.0864 1.77985 -15.4867 1.77983 13.0894 4.02025 -15.4867 4.02022 -42.9801 GPRESSAVG: 1347000 24.8787 1.83791 -15.6091 1.83954 13.2167 4.46099 -15.1522 3.9723 -43.0356 TIMING: 1347000 CPU: 3539.49, 0.00259096/step Wall: 3539.49, 0.00259096/step, 6.22765 hours remaining, 208.316406 MB of memory in use. ENERGY: 1347000 693.2397 1892.3298 1840.9465 114.9535 -213347.0107 18457.6778 0.0000 0.0000 34504.6704 -155843.1929 298.7096 -190347.8634 -155754.6312 298.9240 -20.4506 16.8908 564673.9542 -1.6014 -1.6468 PRESSURE: 1348000 296.455 -0.252089 -26.7957 -0.251656 240.443 75.7039 -26.7953 75.703 86.7102 GPRESSURE: 1348000 347.709 60.2445 36.0963 28.1856 236.807 36.0416 48.9192 161.728 146.59 PRESSAVG: 1348000 18.7169 20.07 13.3108 20.0699 -21.2774 17.3657 13.3107 17.3656 0.252589 GPRESSAVG: 1348000 18.6162 20.4816 13.4933 19.7038 -21.0625 17.1779 12.8385 17.7252 0.0359039 TIMING: 1348000 CPU: 3542.08, 0.00259181/step Wall: 3542.08, 0.00259181/step, 6.22898 hours remaining, 208.316406 MB of memory in use. ENERGY: 1348000 613.6198 1925.8723 1844.4852 112.4937 -212893.3266 18371.4160 0.0000 0.0000 34266.6029 -155758.8367 296.6486 -190025.4396 -155667.0716 298.8630 207.8695 243.7022 561197.9316 -0.7693 -0.8035 LDB: ============= START OF LOAD BALANCING ============== 3546.23 LDB: ============== END OF LOAD BALANCING =============== 3546.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3546.23 LDB: ============= START OF LOAD BALANCING ============== 3546.49 LDB: Largest compute 5796 load 0.024801 is 20.6% of average load 0.120179 LDB: Average compute 0.001367 is 1.1% of average load 0.120179 LDB: TIME 3546.49 LOAD: AVG 0.120179 MAX 0.168022 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.637 MB LDB: TIME 3546.49 LOAD: AVG 0.120179 MAX 0.168022 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: TIME 3546.49 LOAD: AVG 0.120179 MAX 0.168022 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: ============== END OF LOAD BALANCING =============== 3546.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3546.5 PRESSURE: 1349000 -151.461 1.38278 162.986 1.38232 74.3016 -186.227 162.987 -186.228 23.0374 GPRESSURE: 1349000 -99.2981 61.4492 208.331 7.4846 103.932 -165.294 147.031 -106.482 41.5893 PRESSAVG: 1349000 0.61613 27.0146 21.7746 27.0146 -20.6855 -12.9391 21.7746 -12.939 28.3193 GPRESSAVG: 1349000 1.00965 27.0886 21.678 26.972 -20.7856 -12.536 22.3476 -12.9454 28.3489 TIMING: 1349000 CPU: 3544.69, 0.0026063/step Wall: 3544.69, 0.0026063/step, 6.26308 hours remaining, 208.832031 MB of memory in use. ENERGY: 1349000 640.3616 1891.2095 1874.0136 112.0643 -213230.0210 18236.3201 0.0000 0.0000 34831.7509 -155644.3010 301.5411 -190476.0518 -155548.4688 299.3015 -18.0407 15.4076 560168.6265 2.7500 2.8576 PRESSURE: 1350000 -175.895 -90.5309 -4.86012 -90.5304 -18.6065 58.228 -4.85988 58.2281 -41.4291 GPRESSURE: 1350000 -153.427 -75.3791 1.6625 -69.692 16.5998 67.2551 -15.0522 -8.97645 1.8459 PRESSAVG: 1350000 -4.95329 3.33454 10.7026 3.33457 19.4265 15.5786 10.7026 15.5785 -11.932 GPRESSAVG: 1350000 -5.27034 3.27279 10.7519 2.97652 19.4982 15.5231 10.3587 15.3445 -11.7245 TIMING: 1350000 CPU: 3547.28, 0.0025929/step Wall: 3547.28, 0.0025929/step, 6.23015 hours remaining, 208.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350000 636.9267 1839.9458 1847.6613 107.0529 -212750.2377 18006.0834 0.0000 0.0000 34683.4221 -155629.1455 300.2571 -190312.5676 -155536.3686 299.2499 -78.6435 -44.9939 562884.4673 0.8471 0.8344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1350000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1350000 WRITING COORDINATES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1351000 74.144 91.3932 109.863 91.3936 22.121 -165.268 109.864 -165.268 -85.2349 GPRESSURE: 1351000 89.9939 91.1905 99.8466 49.5183 31.708 -158.8 206.265 -129.554 -18.2621 PRESSAVG: 1351000 13.05 32.4981 33.9089 32.498 1.72289 4.66731 33.909 4.6673 -14.2517 GPRESSAVG: 1351000 13.0803 32.3639 33.86 33.0463 1.7939 3.97209 34.0403 4.77854 -14.2123 TIMING: 1351000 CPU: 3549.89, 0.00260688/step Wall: 3549.89, 0.00260688/step, 6.26304 hours remaining, 208.902344 MB of memory in use. ENERGY: 1351000 670.3719 1870.4637 1851.1097 119.8739 -213044.9766 18442.4280 0.0000 0.0000 34455.1373 -155635.5922 298.2808 -190090.7295 -155553.8883 299.5027 3.6767 34.4799 563408.8867 0.1737 0.2206 PRESSURE: 1352000 -151.12 -107.563 -35.0544 -107.564 284.994 -18.9746 -35.0546 -18.9744 -28.8612 GPRESSURE: 1352000 -132.806 -104.597 -55.3809 -84.2498 276.802 -22.828 -99.4192 -31.4533 60.5681 PRESSAVG: 1352000 -19.4623 16.4405 -20.7867 16.4405 23.7397 -29.0501 -20.7867 -29.0501 -4.31932 GPRESSAVG: 1352000 -19.2273 16.3554 -21.2896 16.2456 23.5994 -28.7202 -20.9125 -29.1986 -4.28861 TIMING: 1352000 CPU: 3552.48, 0.00259357/step Wall: 3552.48, 0.00259357/step, 6.23033 hours remaining, 208.902344 MB of memory in use. ENERGY: 1352000 654.2656 1881.0356 1867.8137 105.3332 -212787.2336 18172.4132 0.0000 0.0000 34441.3494 -155665.0230 298.1614 -190106.3723 -155573.0370 299.0209 35.0043 68.1880 561689.4416 -0.0139 0.0278 LDB: ============= START OF LOAD BALANCING ============== 3556.63 LDB: ============== END OF LOAD BALANCING =============== 3556.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3556.63 LDB: ============= START OF LOAD BALANCING ============== 3556.89 LDB: Largest compute 5796 load 0.025092 is 20.9% of average load 0.120169 LDB: Average compute 0.001365 is 1.1% of average load 0.120169 LDB: TIME 3556.89 LOAD: AVG 0.120169 MAX 0.169847 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.801 MB LDB: TIME 3556.89 LOAD: AVG 0.120169 MAX 0.169847 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: TIME 3556.89 LOAD: AVG 0.120169 MAX 0.169847 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3556.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3556.9 PRESSURE: 1353000 -17.5926 -100.916 -19.4257 -100.916 -91.6322 -139.088 -19.4259 -139.087 -65.4498 GPRESSURE: 1353000 68.3366 -41.9503 -10.2049 -137.916 -23.4657 -194.362 -28.789 -98.4973 -121.419 PRESSAVG: 1353000 8.31755 -2.64159 11.3136 -2.64158 29.7983 -24.3115 11.3135 -24.3115 -39.046 GPRESSAVG: 1353000 8.64579 -2.30966 11.4795 -2.60502 29.5276 -24.2813 11.388 -24.5407 -39.1372 TIMING: 1353000 CPU: 3555.09, 0.00260892/step Wall: 3555.09, 0.00260892/step, 6.26648 hours remaining, 209.144531 MB of memory in use. ENERGY: 1353000 612.4660 1900.7367 1866.1919 103.8211 -213237.1853 18067.7043 0.0000 0.0000 34616.0278 -156070.2375 299.6736 -190686.2653 -155971.1906 298.7510 -58.2249 -25.5160 562084.7329 -0.3101 -0.3213 PRESSURE: 1354000 19.2841 115.162 47.0188 115.163 -134.732 35.1803 47.0197 35.1786 -272.926 GPRESSURE: 1354000 5.17187 185.831 98.7714 100.433 -69.3037 50.9468 87.7414 99.8595 -234.275 PRESSAVG: 1354000 18.0307 -4.82353 17.5874 -4.8235 -12.4572 -21.4663 17.5875 -21.4663 15.1062 GPRESSAVG: 1354000 17.9454 -4.75335 17.2095 -5.29504 -12.2577 -21.5467 17.556 -21.1933 15.1135 TIMING: 1354000 CPU: 3557.68, 0.00258655/step Wall: 3557.68, 0.00258655/step, 6.21203 hours remaining, 209.343750 MB of memory in use. ENERGY: 1354000 613.8135 1869.3959 1850.2066 107.4112 -212758.2388 17861.1886 0.0000 0.0000 34423.8497 -156032.3733 298.0099 -190456.2230 -155942.2256 298.1886 -129.4578 -99.4691 562165.8523 6.8932 6.9337 PRESSURE: 1355000 -84.5387 -61.6401 -47.2627 -61.6411 -15.1139 -15.2875 -47.2637 -15.2878 43.7009 GPRESSURE: 1355000 -40.0589 -128.927 -52.9493 15.3486 -20.0443 69.1923 -64.7082 -76.7508 94.3401 PRESSAVG: 1355000 10.4392 25.61 17.6055 25.61 19.1292 13.2984 17.6055 13.2984 -24.9066 GPRESSAVG: 1355000 10.4999 25.1722 17.7258 25.9499 18.7622 12.9375 17.4444 13.8398 -24.5647 TIMING: 1355000 CPU: 3560.27, 0.00259028/step Wall: 3560.27, 0.00259028/step, 6.22026 hours remaining, 209.343750 MB of memory in use. ENERGY: 1355000 629.4134 1854.7616 1851.9837 109.0783 -213166.6128 18199.5933 0.0000 0.0000 34328.0609 -156193.7216 297.1807 -190521.7825 -156105.5188 298.0642 -18.6506 11.4123 562003.9390 1.5539 1.5658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1355000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1355000 WRITING COORDINATES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1356000 -22.2369 80.5926 -166.982 80.593 22.3052 172.443 -166.982 172.442 22.622 GPRESSURE: 1356000 7.52225 70.8466 -226.816 81.7071 51.2729 170.635 -77.783 161.695 73.3005 PRESSAVG: 1356000 25.9984 29.8285 -8.01093 29.8285 -15.7272 42.9788 -8.01091 42.9789 -23.1843 GPRESSAVG: 1356000 26.1047 30.3381 -8.10389 29.6431 -15.719 43.4252 -7.90268 42.3697 -23.3088 TIMING: 1356000 CPU: 3562.88, 0.00261215/step Wall: 3562.88, 0.00261215/step, 6.27206 hours remaining, 209.468750 MB of memory in use. ENERGY: 1356000 685.7700 1857.8916 1844.3296 108.3100 -213425.0420 18453.2193 0.0000 0.0000 34352.5407 -156122.9808 297.3926 -190475.5215 -156026.4953 298.0318 7.5634 44.0319 561287.0372 -4.3044 -4.3077 LDB: ============= START OF LOAD BALANCING ============== 3567.02 LDB: ============== END OF LOAD BALANCING =============== 3567.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3567.02 LDB: ============= START OF LOAD BALANCING ============== 3567.28 LDB: Largest compute 5796 load 0.024386 is 20.3% of average load 0.120226 LDB: Average compute 0.001366 is 1.1% of average load 0.120226 LDB: TIME 3567.29 LOAD: AVG 0.120226 MAX 0.167435 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 3567.29 LOAD: AVG 0.120226 MAX 0.167435 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 3567.29 LOAD: AVG 0.120226 MAX 0.167435 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: ============== END OF LOAD BALANCING =============== 3567.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3567.29 PRESSURE: 1357000 142.959 148.02 -60.3292 148.021 -58.0161 -77.8219 -60.3291 -77.8231 92.3664 GPRESSURE: 1357000 120.921 156.126 -34.5854 176.364 -15.2666 -130.053 -69.9657 -15.8917 164.598 PRESSAVG: 1357000 40.9639 21.3529 8.58007 21.3528 -53.57 6.64952 8.58008 6.64953 5.27853 GPRESSAVG: 1357000 41.0691 21.3055 8.55549 21.4065 -53.5255 6.62148 8.79676 6.60464 5.288 TIMING: 1357000 CPU: 3565.48, 0.00260307/step Wall: 3565.48, 0.00260307/step, 6.24954 hours remaining, 206.773438 MB of memory in use. ENERGY: 1357000 609.3485 1895.9340 1838.8864 105.9490 -212744.7794 18214.3419 0.0000 0.0000 34408.1767 -155672.1429 297.8742 -190080.3196 -155579.1858 298.3929 59.1032 90.0840 563231.0145 -2.4425 -2.3895 PRESSURE: 1358000 -354.159 -47.6849 25.495 -47.6856 -211.869 83.6606 25.4944 83.6611 227.353 GPRESSURE: 1358000 -272.475 14.7258 -65.3529 -2.07467 -198.128 30.8257 46.6903 107.749 232.844 PRESSAVG: 1358000 -41.3924 -26.0222 21.8875 -26.0222 0.846869 0.254546 21.8874 0.254523 25.8841 GPRESSAVG: 1358000 -41.3336 -26.2509 22.2712 -25.8584 0.583187 0.159085 21.4735 0.576305 25.8734 TIMING: 1358000 CPU: 3568.08, 0.00259289/step Wall: 3568.08, 0.00259289/step, 6.22439 hours remaining, 206.972656 MB of memory in use. ENERGY: 1358000 679.9744 1854.5811 1863.3280 125.6074 -212867.7586 18083.4453 0.0000 0.0000 34615.4204 -155645.4019 299.6684 -190260.8224 -155551.5022 299.9129 -112.8916 -79.2530 564066.3269 -4.8871 -4.9590 PRESSURE: 1359000 -40.5294 139.851 -128.719 139.851 -235.029 52.9361 -128.718 52.9344 -224.852 GPRESSURE: 1359000 -4.06981 59.3491 -132.808 208.35 -203.635 127.522 -114.891 100.208 -195.557 PRESSAVG: 1359000 -2.06031 -7.74732 -9.01759 -7.74735 5.24297 -8.87207 -9.01761 -8.87211 0.278473 GPRESSAVG: 1359000 -2.44615 -7.82718 -9.47982 -7.99746 5.49041 -8.9163 -8.96916 -9.00004 0.383936 TIMING: 1359000 CPU: 3570.66, 0.0025849/step Wall: 3570.66, 0.0025849/step, 6.20447 hours remaining, 206.972656 MB of memory in use. ENERGY: 1359000 656.1304 1882.2655 1858.4189 102.5909 -212718.9624 17902.4537 0.0000 0.0000 34480.1674 -155836.9354 298.4975 -190317.1028 -155743.9487 298.9450 -166.8033 -134.4205 561799.3277 1.1537 1.1427 PRESSURE: 1360000 -49.6013 34.5878 124.634 34.5885 -124.68 -6.66102 124.633 -6.66004 -107.702 GPRESSURE: 1360000 -117.732 -89.3502 77.449 142.353 -26.0775 26.1237 159.997 -17.1351 -46.2404 PRESSAVG: 1360000 6.25905 -26.5813 -38.0927 -26.5812 15.4449 -15.3911 -38.0927 -15.391 -20.3208 GPRESSAVG: 1360000 6.68692 -26.4811 -38.145 -26.7656 15.0566 -15.7319 -38.0865 -15.241 -20.3541 TIMING: 1360000 CPU: 3573.25, 0.00258905/step Wall: 3573.25, 0.00258905/step, 6.21372 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360000 641.7647 1917.5420 1836.3929 102.6439 -213043.9089 18131.0010 0.0000 0.0000 34518.4782 -155896.0862 298.8291 -190414.5644 -155806.6949 298.8440 -93.9942 -63.3498 562580.8069 0.4610 0.4631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1360000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1360000 WRITING COORDINATES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3578.12 LDB: ============== END OF LOAD BALANCING =============== 3578.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3578.12 LDB: ============= START OF LOAD BALANCING ============== 3578.38 LDB: Largest compute 5796 load 0.024541 is 20.4% of average load 0.120265 LDB: Average compute 0.001371 is 1.1% of average load 0.120265 LDB: TIME 3578.38 LOAD: AVG 0.120265 MAX 0.166341 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.246 MB LDB: TIME 3578.38 LOAD: AVG 0.120265 MAX 0.166341 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: TIME 3578.38 LOAD: AVG 0.120265 MAX 0.166341 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3578.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3578.39 PRESSURE: 1361000 19.6132 47.6608 -143.231 47.6616 -51.4364 178.556 -143.231 178.555 -60.2074 GPRESSURE: 1361000 81.9318 4.72628 -0.878948 103.313 -42.5748 138.922 -184.233 181.409 -25.876 PRESSAVG: 1361000 52.6902 0.482531 15.7477 0.482508 -17.4562 17.2155 15.7477 17.2155 -26.6622 GPRESSAVG: 1361000 52.553 0.333599 15.8895 0.741274 -17.4139 17.1983 15.7481 17.1074 -26.5685 TIMING: 1361000 CPU: 3576.59, 0.00333743/step Wall: 3576.59, 0.00333743/step, 8.00891 hours remaining, 208.507812 MB of memory in use. ENERGY: 1361000 638.3616 1880.5688 1848.4017 99.3425 -212691.4744 18044.1371 0.0000 0.0000 34366.8876 -155813.7751 297.5168 -190180.6627 -155715.8234 298.9451 -30.6769 4.4936 562344.7292 2.8573 2.8569 PRESSURE: 1362000 90.4455 -39.3558 -106.756 -39.3562 -161.736 -76.2344 -106.755 -76.2345 -275.571 GPRESSURE: 1362000 84.2675 -41.6863 -135.301 -84.1447 -79.4959 -78.9476 -99.972 -96.9354 -253.347 PRESSAVG: 1362000 28.9835 4.83013 -7.77589 4.83012 -5.7881 -45.9479 -7.7759 -45.9479 3.61484 GPRESSAVG: 1362000 28.9239 5.29934 -7.62562 4.92663 -5.77978 -46.1028 -7.36077 -45.7074 3.61072 TIMING: 1362000 CPU: 3579.19, 0.0025969/step Wall: 3579.19, 0.0025969/step, 6.23112 hours remaining, 208.710938 MB of memory in use. ENERGY: 1362000 697.6970 1891.8663 1867.4252 108.8908 -212901.9316 18085.5530 0.0000 0.0000 34471.3813 -155779.1180 298.4214 -190250.4993 -155679.6206 299.2779 -115.6208 -82.8585 561366.6063 8.9367 8.9183 PRESSURE: 1363000 -21.6017 71.3858 -5.59458 71.3856 -181.359 -79.1166 -5.59497 -79.1182 -34.6791 GPRESSURE: 1363000 -2.29629 -5.82037 7.09178 171.87 -131.096 32.5253 -98.2145 -125.936 -11.9728 PRESSAVG: 1363000 -40.1393 -8.10534 14.2583 -8.10534 -19.209 10.0538 14.2583 10.0537 51.2747 GPRESSAVG: 1363000 -40.2939 -8.09002 13.8738 -8.45521 -19.3337 10.4278 14.1171 9.77597 51.3865 TIMING: 1363000 CPU: 3581.78, 0.00259126/step Wall: 3581.78, 0.00259126/step, 6.21685 hours remaining, 208.710938 MB of memory in use. ENERGY: 1363000 659.4397 1907.1628 1860.2919 100.0755 -212552.7768 18156.6150 0.0000 0.0000 34483.3277 -155385.8642 298.5248 -189869.1919 -155291.0706 299.5640 -79.2134 -48.4549 563688.7371 -2.6912 -2.7470 PRESSURE: 1364000 -57.4086 -114.134 -172.98 -114.135 -96.0535 -153.072 -172.98 -153.073 -149.068 GPRESSURE: 1364000 -11.512 -136.826 -189.738 -165.046 -71.2537 -200.429 -93.6287 -118.701 -119.979 PRESSAVG: 1364000 13.2272 21.3803 2.9462 21.3803 -19.0823 -57.6345 2.94619 -57.6344 16.4703 GPRESSAVG: 1364000 13.3334 21.2693 3.01642 21.3918 -19.2486 -57.9256 3.06115 -57.1843 16.4508 TIMING: 1364000 CPU: 3584.37, 0.00259753/step Wall: 3584.37, 0.00259753/step, 6.23118 hours remaining, 208.710938 MB of memory in use. ENERGY: 1364000 673.2749 1912.9408 1868.7213 91.3723 -212875.6999 18145.6085 0.0000 0.0000 34880.3934 -155303.3889 301.9622 -190183.7823 -155207.8475 300.3269 -100.8433 -67.5816 563175.6148 3.5384 3.5119 LDB: ============= START OF LOAD BALANCING ============== 3588.52 LDB: ============== END OF LOAD BALANCING =============== 3588.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3588.52 LDB: ============= START OF LOAD BALANCING ============== 3588.78 LDB: Largest compute 5796 load 0.025201 is 21.0% of average load 0.120126 LDB: Average compute 0.001373 is 1.1% of average load 0.120126 LDB: TIME 3588.78 LOAD: AVG 0.120126 MAX 0.168543 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.152 MB LDB: TIME 3588.78 LOAD: AVG 0.120126 MAX 0.168543 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: TIME 3588.78 LOAD: AVG 0.120126 MAX 0.168543 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: ============== END OF LOAD BALANCING =============== 3588.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3588.79 PRESSURE: 1365000 200.025 -51.2782 -45.819 -51.28 -35.7487 30.2106 -45.8192 30.2115 -183.462 GPRESSURE: 1365000 229.953 32.5612 -81.0217 -67.9167 -41.3761 65.3382 44.4745 56.121 -111.576 PRESSAVG: 1365000 28.9023 -16.2505 2.50587 -16.2505 -32.4914 -17.3531 2.50584 -17.3531 -13.0758 GPRESSAVG: 1365000 28.9364 -16.2831 2.55536 -16.1058 -32.3881 -17.1877 2.14221 -17.4398 -13.2772 TIMING: 1365000 CPU: 3586.98, 0.0026095/step Wall: 3586.98, 0.0026095/step, 6.25917 hours remaining, 208.699219 MB of memory in use. ENERGY: 1365000 640.3990 1861.0488 1893.1370 105.4248 -212962.4336 18247.2372 0.0000 0.0000 34802.8665 -155412.3202 301.2911 -190215.1868 -155315.5641 300.5497 -6.3953 25.6669 562092.2595 -5.5550 -5.5763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1365000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1365000 WRITING COORDINATES TO RESTART FILE AT STEP 1365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1366000 82.5439 71.5818 -78.278 71.5815 -39.2116 111.021 -78.2779 111.021 15.6136 GPRESSURE: 1366000 114.764 88.9556 -103.298 16.5816 -32.576 81.0313 -6.0284 161.565 83.7482 PRESSAVG: 1366000 0.522053 -9.9698 -0.547011 -9.9698 20.7762 -3.15504 -0.546976 -3.1551 -17.9464 GPRESSAVG: 1366000 0.332163 -10.1777 -0.455845 -10.0059 20.7556 -2.88602 -0.669542 -3.14202 -17.8762 TIMING: 1366000 CPU: 3590.09, 0.00310308/step Wall: 3590.09, 0.00310308/step, 7.44222 hours remaining, 208.769531 MB of memory in use. ENERGY: 1366000 664.1099 1863.8214 1847.7523 103.2966 -212606.9191 18083.4730 0.0000 0.0000 34487.8471 -155556.6188 298.5639 -190044.4659 -155471.1914 299.7756 19.6486 55.3120 561996.3311 1.1173 1.0705 PRESSURE: 1367000 -121.841 116.32 -72.8216 116.319 446.694 -59.9091 -72.8226 -59.9101 -18.4512 GPRESSURE: 1367000 -6.77081 36.8812 -28.6017 207.954 432.464 -90.3201 -50.6605 -45.4467 -22.202 PRESSAVG: 1367000 -20.3149 6.27862 3.05131 6.27866 3.47991 6.67061 3.05132 6.67059 19.553 GPRESSAVG: 1367000 -20.3699 6.42011 2.88102 5.95596 3.62443 6.26211 3.12191 6.82073 19.3409 TIMING: 1367000 CPU: 3592.68, 0.00259491/step Wall: 3592.68, 0.00259491/step, 6.22273 hours remaining, 208.769531 MB of memory in use. ENERGY: 1367000 640.3988 1831.5565 1846.4426 110.8794 -213033.9969 18485.4968 0.0000 0.0000 34527.2991 -155591.9238 298.9055 -190119.2229 -155494.4788 299.7299 102.1338 134.4971 561697.3798 0.9060 0.8651 PRESSURE: 1368000 329.24 41.8311 8.40134 41.8304 16.0262 -106.696 8.40024 -106.694 -225.586 GPRESSURE: 1368000 311.519 56.3953 -84.6982 -10.9179 59.3245 -113.823 25.2267 -78.9153 -139.352 PRESSAVG: 1368000 -13.6474 9.64608 -7.37854 9.6461 36.6173 -4.67899 -7.37857 -4.679 -13.5674 GPRESSAVG: 1368000 -13.4753 9.42459 -7.3583 9.97633 36.6916 -5.02469 -6.91623 -4.66029 -13.7338 TIMING: 1368000 CPU: 3595.28, 0.00259464/step Wall: 3595.28, 0.00259464/step, 6.22136 hours remaining, 208.769531 MB of memory in use. ENERGY: 1368000 595.2359 1864.9058 1835.4209 113.8933 -212877.2462 18190.8993 0.0000 0.0000 34752.3353 -155524.5558 300.8536 -190276.8910 -155423.6671 299.1183 39.8933 77.1639 561499.5108 3.1342 3.1608 LDB: ============= START OF LOAD BALANCING ============== 3599.42 LDB: ============== END OF LOAD BALANCING =============== 3599.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3599.42 LDB: ============= START OF LOAD BALANCING ============== 3599.68 LDB: Largest compute 5796 load 0.024232 is 20.2% of average load 0.120162 LDB: Average compute 0.001369 is 1.1% of average load 0.120162 LDB: TIME 3599.68 LOAD: AVG 0.120162 MAX 0.167213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.199 MB LDB: TIME 3599.68 LOAD: AVG 0.120162 MAX 0.167213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: TIME 3599.68 LOAD: AVG 0.120162 MAX 0.167213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3599.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3599.69 PRESSURE: 1369000 -18.1641 13.7752 -60.6001 13.7759 -57.8775 166.871 -60.6011 166.872 80.4154 GPRESSURE: 1369000 -20.935 -7.48762 -210.851 74.9782 -42.7724 189.383 -59.2499 175.142 158.907 PRESSAVG: 1369000 17.4075 7.98059 8.53903 7.98059 7.24658 9.75541 8.53902 9.75545 -30.0974 GPRESSAVG: 1369000 17.4203 7.90192 8.44236 7.94896 7.32427 10.3748 8.0812 9.53094 -30.0353 TIMING: 1369000 CPU: 3597.88, 0.00260772/step Wall: 3597.88, 0.00260772/step, 6.25201 hours remaining, 207.875000 MB of memory in use. ENERGY: 1369000 627.2374 1896.8501 1869.0260 98.4629 -212898.6039 18272.6589 0.0000 0.0000 34644.4007 -155489.9679 299.9192 -190134.3686 -155385.9548 299.5015 1.4579 31.7332 563012.8731 -1.8144 -1.7636 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1370000 WRITING COORDINATES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1370000 -29.9845 46.4514 153.044 46.4503 66.7643 76.2352 153.043 76.2363 -97.1414 GPRESSURE: 1370000 -6.49855 48.9117 190.768 54.292 104.629 67.3323 147.163 25.7625 -60.5739 PRESSAVG: 1370000 -1.68543 -19.1189 -12.7699 -19.1189 7.09541 21.4827 -12.7699 21.4827 -1.94775 GPRESSAVG: 1370000 -1.40183 -19.1061 -12.8426 -18.8201 7.24459 21.2405 -12.6081 21.6752 -2.26517 TIMING: 1370000 CPU: 3600.49, 0.00260629/step Wall: 3600.49, 0.00260629/step, 6.24785 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370000 662.8710 1865.7482 1855.4520 109.2345 -212788.6417 18197.0786 0.0000 0.0000 34589.8732 -155508.3843 299.4472 -190098.2574 -155413.1189 299.9214 -20.1205 12.5189 560923.4941 1.1541 1.1925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1370000 WRITING VELOCITIES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1371000 340.925 -83.2594 -41.2776 -83.258 159.274 -6.64443 -41.2762 -6.64729 203.978 GPRESSURE: 1371000 400.217 -121.379 13.09 -0.158653 238.595 40.0833 -105.345 82.25 160.074 PRESSAVG: 1371000 11.4719 10.9774 -4.24304 10.9774 8.54621 14.9871 -4.24304 14.9872 -14.4261 GPRESSAVG: 1371000 11.3274 10.5317 -3.93768 11.2521 8.13731 15.0073 -4.32379 15.2323 -14.0104 TIMING: 1371000 CPU: 3603.09, 0.00259801/step Wall: 3603.09, 0.00259801/step, 6.22729 hours remaining, 208.074219 MB of memory in use. ENERGY: 1371000 620.2182 1881.0220 1828.1461 107.4881 -213180.0895 18451.1347 0.0000 0.0000 34364.1945 -155927.8859 297.4935 -190292.0804 -155832.2856 299.3613 234.7256 266.2953 560822.8535 1.8640 1.8181 PRESSURE: 1372000 95.145 13.2002 -34.0274 13.2017 -17.7747 78.3274 -34.0266 78.3278 59.0572 GPRESSURE: 1372000 115.661 7.79921 -54.2979 62.2847 17.4415 -23.8836 -114.832 148.997 96.8479 PRESSAVG: 1372000 -16.5541 -23.9989 2.31478 -23.999 13.9537 -10.6087 2.31477 -10.6087 -3.30306 GPRESSAVG: 1372000 -16.7051 -23.5437 2.61656 -24.1156 14.1667 -10.97 2.00128 -10.651 -3.38129 TIMING: 1372000 CPU: 3605.68, 0.00259176/step Wall: 3605.68, 0.00259176/step, 6.21158 hours remaining, 208.074219 MB of memory in use. ENERGY: 1372000 634.1217 1868.3784 1879.8706 112.2754 -212868.0178 18231.5809 0.0000 0.0000 34448.1386 -155693.6524 298.2202 -190141.7910 -155603.4467 298.9598 45.4758 76.6501 561589.0082 -1.9678 -1.9732 LDB: ============= START OF LOAD BALANCING ============== 3609.82 LDB: ============== END OF LOAD BALANCING =============== 3609.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3609.82 LDB: ============= START OF LOAD BALANCING ============== 3610.08 LDB: Largest compute 5797 load 0.023775 is 19.8% of average load 0.120156 LDB: Average compute 0.001368 is 1.1% of average load 0.120156 LDB: TIME 3610.09 LOAD: AVG 0.120156 MAX 0.167032 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.105 MB LDB: TIME 3610.09 LOAD: AVG 0.120156 MAX 0.167032 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: TIME 3610.09 LOAD: AVG 0.120156 MAX 0.167032 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3610.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3610.09 PRESSURE: 1373000 -62.642 66.3692 14.6867 66.3696 -92.522 12.7265 14.6855 12.726 -15.0064 GPRESSURE: 1373000 -53.714 69.4457 -9.62648 117.044 -96.2731 20.7593 66.2402 -8.23557 72.374 PRESSAVG: 1373000 10.8429 -41.774 -18.5287 -41.774 -51.8794 7.25058 -18.5286 7.25057 34.1088 GPRESSAVG: 1373000 11.0204 -42.4135 -18.7117 -41.6053 -52.2572 7.45017 -18.1648 7.22046 34.2967 TIMING: 1373000 CPU: 3608.29, 0.00260544/step Wall: 3608.29, 0.00260544/step, 6.24364 hours remaining, 208.457031 MB of memory in use. ENERGY: 1373000 616.6377 1849.1047 1876.5211 116.2187 -212973.3305 18105.1273 0.0000 0.0000 34761.0155 -155648.7056 300.9288 -190409.7211 -155558.0543 299.6149 -56.7235 -25.8710 562368.9917 -2.3092 -2.3134 PRESSURE: 1374000 36.5302 -13.3551 -8.39106 -13.3558 191.065 -58.5178 -8.39088 -58.5161 -130.174 GPRESSURE: 1374000 69.0098 -19.542 -49.2681 34.594 259.57 -70.4986 48.1635 -71.1525 -137.492 PRESSAVG: 1374000 20.4554 7.70015 11.3161 7.70012 8.63054 -32.9039 11.316 -32.904 -3.51421 GPRESSAVG: 1374000 20.4037 8.67302 10.8893 6.79054 8.52926 -32.8417 11.7086 -32.658 -3.55659 TIMING: 1374000 CPU: 3610.88, 0.00259543/step Wall: 3610.88, 0.00259543/step, 6.21894 hours remaining, 208.660156 MB of memory in use. ENERGY: 1374000 614.1813 1822.3251 1855.6286 104.5187 -212407.6183 17875.3830 0.0000 0.0000 34406.9665 -155728.6150 297.8638 -190135.5815 -155632.5364 299.1054 32.4738 63.6960 560734.3249 8.5239 8.4588 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1375000 WRITING COORDINATES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1375000 70.0852 178.947 7.94978 178.947 -285.651 18.5997 7.95029 18.5994 -22.4455 GPRESSURE: 1375000 71.0601 173.952 64.2713 191.906 -219.048 18.3532 -13.7025 -20.0818 19.5222 PRESSAVG: 1375000 20.6557 17.1769 8.60504 17.1769 -49.7061 3.75566 8.60503 3.75563 43.9196 GPRESSAVG: 1375000 20.3557 16.7801 8.70486 17.951 -49.9387 4.27587 8.42021 3.40369 44.3143 TIMING: 1375000 CPU: 3613.55, 0.00266425/step Wall: 3613.55, 0.00266425/step, 6.3831 hours remaining, 208.785156 MB of memory in use. ENERGY: 1375000 607.9485 1924.6956 1863.0428 108.3878 -213154.8005 18330.7814 0.0000 0.0000 34531.5901 -155788.3542 298.9426 -190319.9443 -155691.6841 299.4317 -79.3371 -42.8219 565017.3515 4.9564 4.9104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1375000 WRITING VELOCITIES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1376000 -343.219 142.017 56.8981 142.017 -121.905 122.474 56.8984 122.473 -135.22 GPRESSURE: 1376000 -286.006 171.206 -34.6963 181.539 -108.345 4.56165 83.0137 217.29 -103.292 PRESSAVG: 1376000 -5.05993 8.66084 -26.9814 8.6608 -23.7163 20.3217 -26.9814 20.3217 44.0089 GPRESSAVG: 1376000 -5.04075 8.71856 -26.6863 8.61097 -23.7052 20.2134 -26.9241 20.1189 44.0441 TIMING: 1376000 CPU: 3616.15, 0.00260084/step Wall: 3616.15, 0.00260084/step, 6.23047 hours remaining, 208.785156 MB of memory in use. ENERGY: 1376000 654.6385 1937.7064 1823.3801 117.4424 -212912.7139 17958.5916 0.0000 0.0000 34682.8829 -155738.0720 300.2524 -190420.9550 -155641.9915 299.0222 -200.1144 -165.8811 562349.5234 5.0775 5.0994 LDB: ============= START OF LOAD BALANCING ============== 3620.29 LDB: ============== END OF LOAD BALANCING =============== 3620.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3620.29 LDB: ============= START OF LOAD BALANCING ============== 3620.55 LDB: Largest compute 5797 load 0.024294 is 20.2% of average load 0.120133 LDB: Average compute 0.001373 is 1.1% of average load 0.120133 LDB: TIME 3620.55 LOAD: AVG 0.120133 MAX 0.164598 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 3620.55 LOAD: AVG 0.120133 MAX 0.164598 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: TIME 3620.55 LOAD: AVG 0.120133 MAX 0.164598 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3620.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3620.56 PRESSURE: 1377000 -80.1283 -116.297 -21.6891 -116.298 114.419 -106.973 -21.6891 -106.971 -244.525 GPRESSURE: 1377000 -70.502 -112.225 -60.8161 -9.85482 150.276 -119.873 40.589 -68.1144 -193.801 PRESSAVG: 1377000 -33.6376 -10.2843 -6.10265 -10.2843 21.0413 -20.0265 -6.10265 -20.0265 11.4576 GPRESSAVG: 1377000 -33.7988 -10.3106 -5.8177 -10.8281 21.2993 -19.8208 -5.99765 -19.9095 11.0431 TIMING: 1377000 CPU: 3618.75, 0.00260395/step Wall: 3618.75, 0.00260395/step, 6.23718 hours remaining, 208.519531 MB of memory in use. ENERGY: 1377000 641.2758 1902.0982 1861.0789 114.6369 -213088.1143 18228.1493 0.0000 0.0000 34816.4997 -155524.3754 301.4091 -190340.8751 -155436.1878 299.5145 -70.0781 -38.0091 561550.9997 -0.3796 -0.4855 PRESSURE: 1378000 15.5586 97.7512 4.33554 97.7503 -176.232 -119.396 4.33395 -119.396 -184.667 GPRESSURE: 1378000 54.9561 120.21 5.05845 130.557 -146.624 -122.374 -70.3198 -55.7153 -164.313 PRESSAVG: 1378000 8.41127 20.5679 3.93107 20.5679 12.7306 6.79793 3.93104 6.79801 -13.6031 GPRESSAVG: 1378000 8.677 20.5405 3.66587 20.6751 12.3433 6.93579 3.8363 6.83542 -13.4937 TIMING: 1378000 CPU: 3621.34, 0.00259173/step Wall: 3621.34, 0.00259173/step, 6.20719 hours remaining, 208.519531 MB of memory in use. ENERGY: 1378000 666.9677 1865.6831 1864.0494 111.7278 -212683.4911 17809.9556 0.0000 0.0000 34698.4418 -155666.6658 300.3871 -190365.1076 -155571.2366 299.6696 -115.1136 -85.3268 562547.6573 2.5129 2.5089 PRESSURE: 1379000 -54.9233 -31.6762 44.5379 -31.6769 -344.409 3.78214 44.5383 3.78296 -52.1441 GPRESSURE: 1379000 -7.49673 67.3335 39.2733 -30.5922 -318.769 -62.4888 50.4622 -38.2185 -36.9163 PRESSAVG: 1379000 -35.9666 -18.4316 30.0625 -18.4316 72.7505 16.8288 30.0625 16.8287 -36.7186 GPRESSAVG: 1379000 -36.0214 -18.0302 29.9148 -17.8794 72.9642 16.9941 30.7172 16.8165 -36.9538 TIMING: 1379000 CPU: 3623.94, 0.00259665/step Wall: 3623.94, 0.00259665/step, 6.21825 hours remaining, 208.777344 MB of memory in use. ENERGY: 1379000 616.0908 1924.7799 1831.6478 105.9309 -212736.5168 17813.2908 0.0000 0.0000 34666.2839 -155778.4928 300.1087 -190444.7766 -155676.8907 299.0119 -150.4922 -121.0606 562122.0611 0.0218 -0.0037 PRESSURE: 1380000 -220.447 -8.17248 74.9022 -8.17302 17.0248 -44.8815 74.9017 -44.8817 -319.964 GPRESSURE: 1380000 -189.316 -74.8736 99.5936 31.882 -14.3527 -97.6155 37.8136 -3.85842 -223.507 PRESSAVG: 1380000 27.8283 25.7789 -20.272 25.7789 22.7924 -4.73594 -20.2721 -4.73591 -37.8908 GPRESSAVG: 1380000 27.7733 25.6351 -20.298 25.326 22.672 -5.43255 -20.6269 -4.82766 -37.7726 TIMING: 1380000 CPU: 3626.53, 0.00259465/step Wall: 3626.53, 0.00259465/step, 6.21274 hours remaining, 208.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380000 643.6902 1924.3103 1861.0481 103.5511 -212438.5470 17909.1717 0.0000 0.0000 34720.8728 -155275.9028 300.5813 -189996.7756 -155186.2920 299.1695 -174.4622 -142.3920 562974.8244 4.2433 4.2242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1380000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1380000 WRITING COORDINATES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3630.69 LDB: ============== END OF LOAD BALANCING =============== 3630.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3630.69 LDB: ============= START OF LOAD BALANCING ============== 3630.95 LDB: Largest compute 5797 load 0.023749 is 19.8% of average load 0.120183 LDB: Average compute 0.001372 is 1.1% of average load 0.120183 LDB: TIME 3630.96 LOAD: AVG 0.120183 MAX 0.167537 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.488 MB LDB: TIME 3630.96 LOAD: AVG 0.120183 MAX 0.167537 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.488 MB LDB: TIME 3630.96 LOAD: AVG 0.120183 MAX 0.167537 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.488 MB LDB: ============== END OF LOAD BALANCING =============== 3630.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3630.96 PRESSURE: 1381000 -125.432 -56.4035 -55.1032 -56.4034 233.633 -105.278 -55.1028 -105.277 134.682 GPRESSURE: 1381000 -114.004 -42.2394 -91.8456 -66.2273 320.65 -105.743 37.9624 -41.9285 141.006 PRESSAVG: 1381000 -7.87648 3.89309 13.3223 3.89309 29.8051 9.47598 13.3223 9.476 -13.2217 GPRESSAVG: 1381000 -7.8711 3.87052 13.7331 4.0914 29.8057 9.58781 13.1444 10.4141 -13.4756 TIMING: 1381000 CPU: 3629.16, 0.00262683/step Wall: 3629.16, 0.00262683/step, 6.28906 hours remaining, 207.164062 MB of memory in use. ENERGY: 1381000 637.6133 1890.1618 1856.3963 106.5639 -212885.8703 18099.7629 0.0000 0.0000 34635.4826 -155659.8896 299.8420 -190295.3722 -155569.7655 299.1852 80.9611 115.8843 561064.6087 2.9023 2.8197 PRESSURE: 1382000 -50.2463 181.165 0.779036 181.165 -169.907 25.3124 0.777614 25.3134 -40.7383 GPRESSURE: 1382000 -28.165 217.93 28.2129 169.213 -133.845 32.0874 -83.2779 -3.41802 10.1382 PRESSAVG: 1382000 -33.8944 -1.5857 -23.3048 -1.58569 -9.46598 17.1052 -23.3048 17.1052 32.2541 GPRESSAVG: 1382000 -33.4331 -1.85443 -23.4862 -1.49666 -9.84111 17.3778 -23.1633 16.6619 32.2626 TIMING: 1382000 CPU: 3631.75, 0.00258949/step Wall: 3631.75, 0.00258949/step, 6.19895 hours remaining, 207.164062 MB of memory in use. ENERGY: 1382000 650.6493 1839.5795 1861.8302 106.5822 -212983.9106 18158.9719 0.0000 0.0000 34550.3838 -155815.9138 299.1053 -190366.2976 -155727.6159 299.2349 -86.9637 -50.6240 562224.0359 -3.7021 -3.6705 PRESSURE: 1383000 -233.02 48.9472 113.458 48.9461 201.447 -155.586 113.459 -155.586 56.3918 GPRESSURE: 1383000 -166.489 13.9423 141.017 10.9736 209.589 -145.878 168.395 -235.653 86.3548 PRESSAVG: 1383000 20.7204 -1.38655 -1.54904 -1.38651 6.25573 -23.4614 -1.54905 -23.4614 -16.9899 GPRESSAVG: 1383000 20.5215 -1.02025 -1.36734 -1.64024 6.35646 -23.177 -1.3949 -23.6125 -16.9555 TIMING: 1383000 CPU: 3634.33, 0.00258526/step Wall: 3634.33, 0.00258526/step, 6.1881 hours remaining, 207.164062 MB of memory in use. ENERGY: 1383000 632.6339 1892.7645 1852.9010 104.2622 -212994.1498 18071.8254 0.0000 0.0000 34365.9061 -156073.8567 297.5083 -190439.7628 -155978.4266 298.6866 8.2731 43.1518 561562.6827 3.3287 3.3075 PRESSURE: 1384000 10.9945 -151.783 94.158 -151.783 198.608 142.756 94.1567 142.755 29.2381 GPRESSURE: 1384000 23.296 -94.8148 88.0663 -161.359 243.874 178.385 79.4157 109.507 87.4698 PRESSAVG: 1384000 10.412 14.109 -9.4791 14.109 -28.3329 -26.5228 -9.47906 -26.5228 24.7066 GPRESSAVG: 1384000 10.5233 14.2781 -9.46251 13.893 -28.4897 -26.6492 -9.93774 -26.3034 24.7547 TIMING: 1384000 CPU: 3636.93, 0.00259291/step Wall: 3636.93, 0.00259291/step, 6.20569 hours remaining, 207.164062 MB of memory in use. ENERGY: 1384000 636.4811 1829.6562 1856.1148 96.2165 -213355.1419 18486.1865 0.0000 0.0000 34403.1762 -156047.3106 297.8309 -190450.4868 -155954.6295 298.2620 79.6136 118.2134 561677.1495 2.2619 2.2628 LDB: ============= START OF LOAD BALANCING ============== 3641.07 LDB: ============== END OF LOAD BALANCING =============== 3641.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3641.07 LDB: ============= START OF LOAD BALANCING ============== 3641.33 LDB: Largest compute 5797 load 0.024885 is 20.7% of average load 0.120148 LDB: Average compute 0.001371 is 1.1% of average load 0.120148 LDB: TIME 3641.34 LOAD: AVG 0.120148 MAX 0.16646 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 3641.34 LOAD: AVG 0.120148 MAX 0.16646 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 3641.34 LOAD: AVG 0.120148 MAX 0.16646 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: ============== END OF LOAD BALANCING =============== 3641.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3641.34 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1385000 WRITING COORDINATES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1385000 -69.3316 4.89789 -323.468 4.89957 -25.4492 71.1651 -323.467 71.1631 -443.654 GPRESSURE: 1385000 -85.216 136.618 -343.641 -6.9978 17.2451 56.2586 -253.314 57.626 -369.751 PRESSAVG: 1385000 -12.4478 18.4365 13.0524 18.4365 7.25288 3.67989 13.0524 3.67992 7.91817 GPRESSAVG: 1385000 -12.3528 18.492 12.9304 18.5001 7.31459 3.60133 13.3361 3.27695 7.78045 TIMING: 1385000 CPU: 3639.55, 0.00261758/step Wall: 3639.55, 0.00261758/step, 6.26402 hours remaining, 208.953125 MB of memory in use. ENERGY: 1385000 631.7529 1894.3743 1837.2273 104.3737 -212651.7241 17885.1754 0.0000 0.0000 34571.8263 -155726.9942 299.2910 -190298.8205 -155635.6088 298.5204 -179.4784 -145.9074 561801.7302 0.9077 0.9141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1385000 WRITING VELOCITIES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1386000 -176.412 2.68053 72.0427 2.67965 -154.54 147.846 72.0435 147.847 70.6196 GPRESSURE: 1386000 -91.5867 16.599 123.494 1.38728 -165.556 117.031 76.8406 199.72 89.8079 PRESSAVG: 1386000 -51.7636 29.3711 -3.6582 29.3711 23.2949 10.2534 -3.65816 10.2533 24.2122 GPRESSAVG: 1386000 -51.8365 28.9538 -3.96133 29.6453 23.2714 9.9706 -3.49195 10.5998 24.5088 TIMING: 1386000 CPU: 3642.14, 0.00259773/step Wall: 3642.14, 0.00259773/step, 6.21578 hours remaining, 208.953125 MB of memory in use. ENERGY: 1386000 645.5179 1952.4458 1857.5007 109.3566 -212776.4603 18067.5750 0.0000 0.0000 34565.5333 -155578.5311 299.2365 -190144.0643 -155491.9973 299.7448 -86.7774 -55.7783 562708.2802 -1.4188 -1.3521 PRESSURE: 1387000 -42.1741 13.2785 -4.65086 13.2787 72.3843 98.633 -4.65091 98.634 -31.9747 GPRESSURE: 1387000 -52.1581 43.4557 -26.4926 14.0896 108.753 79.0607 45.044 97.1284 41.9439 PRESSAVG: 1387000 -0.867159 -19.6575 14.6062 -19.6575 -7.37666 -24.6889 14.6063 -24.6889 -11.9053 GPRESSAVG: 1387000 -0.960833 -19.8496 14.8545 -19.2076 -7.29361 -24.531 14.6026 -24.9253 -12.2415 TIMING: 1387000 CPU: 3644.73, 0.00259027/step Wall: 3644.73, 0.00259027/step, 6.19723 hours remaining, 208.953125 MB of memory in use. ENERGY: 1387000 605.9348 1912.1970 1869.3506 97.8396 -212930.1465 18100.5491 0.0000 0.0000 34613.9534 -155730.3219 299.6557 -190344.2753 -155633.3961 299.6584 -0.5881 32.8464 562435.0739 -6.7164 -6.8320 PRESSURE: 1388000 123.241 143.662 6.3854 143.663 176.432 -25.1442 6.38614 -25.1443 211.35 GPRESSURE: 1388000 176.503 121.307 7.76998 52.8131 240.829 -97.6469 -29.7598 94.0929 191.339 PRESSAVG: 1388000 34.6392 1.03615 -9.21408 1.03611 -43.2012 1.57127 -9.21408 1.57127 13.4471 GPRESSAVG: 1388000 34.5611 1.49261 -8.9583 0.429094 -43.2409 1.72413 -9.62056 1.32252 13.4581 TIMING: 1388000 CPU: 3647.32, 0.00258786/step Wall: 3647.32, 0.00258786/step, 6.19073 hours remaining, 208.953125 MB of memory in use. ENERGY: 1388000 631.5707 1950.0336 1852.0433 103.6744 -213274.9299 18472.6717 0.0000 0.0000 34787.9952 -155476.9410 301.1623 -190264.9362 -155386.0884 299.3558 170.3409 202.8904 562503.8363 1.6284 1.5928 LDB: ============= START OF LOAD BALANCING ============== 3651.46 LDB: ============== END OF LOAD BALANCING =============== 3651.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3651.46 LDB: ============= START OF LOAD BALANCING ============== 3651.72 LDB: Largest compute 5797 load 0.025310 is 21.1% of average load 0.120177 LDB: Average compute 0.001369 is 1.1% of average load 0.120177 LDB: TIME 3651.73 LOAD: AVG 0.120177 MAX 0.167873 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.508 MB LDB: TIME 3651.73 LOAD: AVG 0.120177 MAX 0.167873 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.508 MB LDB: TIME 3651.73 LOAD: AVG 0.120177 MAX 0.167873 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3651.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3651.73 PRESSURE: 1389000 -325.787 -186.26 32.5959 -186.261 120.4 105.31 32.5955 105.311 -63.4836 GPRESSURE: 1389000 -290.667 -182.621 9.05342 -113.754 107.597 70.1231 -22.3245 114.528 3.36276 PRESSAVG: 1389000 -12.6958 -29.8848 -11.4472 -29.8848 7.05301 8.45336 -11.4472 8.45337 10.247 GPRESSAVG: 1389000 -12.7351 -30.2738 -11.6845 -29.6565 7.17256 7.79885 -11.4277 8.73125 10.1556 TIMING: 1389000 CPU: 3649.93, 0.00260736/step Wall: 3649.93, 0.00260736/step, 6.23667 hours remaining, 208.828125 MB of memory in use. ENERGY: 1389000 645.2484 1882.8835 1860.6855 104.2441 -212883.9533 18096.3874 0.0000 0.0000 34419.8483 -155874.6563 297.9753 -190294.5046 -155777.6973 299.0600 -89.6235 -59.9025 562469.1130 1.5347 1.5310 PRESSURE: 1390000 -194.933 146.964 85.8875 146.963 -101.814 -160.381 85.8873 -160.38 59.921 GPRESSURE: 1390000 -191.816 181.336 60.8798 137.313 -56.2012 -135.394 183.158 -168.138 95.6694 PRESSAVG: 1390000 -0.126671 -3.80799 -1.63892 -3.80802 -4.54301 6.30003 -1.63892 6.3 8.48818 GPRESSAVG: 1390000 -0.142353 -3.47691 -1.13777 -3.62834 -4.74897 6.49283 -2.16239 6.14269 8.5159 TIMING: 1390000 CPU: 3652.53, 0.00259992/step Wall: 3652.53, 0.00259992/step, 6.21815 hours remaining, 208.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390000 582.6183 1853.1576 1865.0116 108.4924 -212880.1414 18061.8462 0.0000 0.0000 34737.4672 -155671.5480 300.7249 -190409.0151 -155568.0493 298.9524 -78.9419 -50.7825 563478.4142 1.2728 1.2082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1390000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1390000 WRITING COORDINATES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1391000 -108.756 69.1516 -141.007 69.1512 -150.96 38.7697 -141.006 38.7687 -325.013 GPRESSURE: 1391000 -84.4665 142.832 -141.666 -26.2871 -143.674 13.4676 -127.808 94.7509 -261.44 PRESSAVG: 1391000 2.77731 -3.71315 10.2441 -3.71315 1.40881 11.8058 10.2441 11.8058 0.385991 GPRESSAVG: 1391000 2.57783 -3.87222 9.62423 -3.67032 1.43428 11.5203 10.8426 11.8864 0.694106 TIMING: 1391000 CPU: 3655.18, 0.00265267/step Wall: 3655.18, 0.00265267/step, 6.34356 hours remaining, 208.953125 MB of memory in use. ENERGY: 1391000 643.4613 1848.8160 1872.2885 113.2361 -212568.7946 17896.3781 0.0000 0.0000 34464.9559 -155729.6587 298.3658 -190194.6146 -155629.3416 299.3367 -194.9098 -163.1935 562967.4411 1.5240 1.5687 PRESSURE: 1392000 -128.137 49.4762 -51.5868 49.4758 -159.995 129.657 -51.5876 129.657 94.3424 GPRESSURE: 1392000 -81.8453 6.4509 -102.119 47.1343 -95.3283 206.867 4.19284 57.7032 74.0997 PRESSAVG: 1392000 43.3249 -2.18261 18.3407 -2.1826 -10.7181 12.6465 18.3406 12.6465 -33.6776 GPRESSAVG: 1392000 43.2759 -2.06292 18.28 -2.32292 -10.687 12.7866 18.1281 12.7002 -33.8173 TIMING: 1392000 CPU: 3657.78, 0.002602/step Wall: 3657.78, 0.002602/step, 6.22166 hours remaining, 208.953125 MB of memory in use. ENERGY: 1392000 618.6687 1820.6538 1858.9745 99.5368 -212985.1816 18161.3679 0.0000 0.0000 34564.0231 -155861.9568 299.2234 -190425.9799 -155773.9476 299.5743 -64.5964 -34.3580 562053.8585 -0.3569 -0.4094 LDB: ============= START OF LOAD BALANCING ============== 3661.93 LDB: ============== END OF LOAD BALANCING =============== 3661.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3661.93 LDB: ============= START OF LOAD BALANCING ============== 3662.19 LDB: Largest compute 5797 load 0.025717 is 21.4% of average load 0.120195 LDB: Average compute 0.001376 is 1.1% of average load 0.120195 LDB: TIME 3662.19 LOAD: AVG 0.120195 MAX 0.167177 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.664 MB LDB: TIME 3662.19 LOAD: AVG 0.120195 MAX 0.167177 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.664 MB LDB: TIME 3662.19 LOAD: AVG 0.120195 MAX 0.167177 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3662.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3662.2 PRESSURE: 1393000 -42.627 60.341 -77.7978 60.3415 -29.5374 -317.574 -77.7982 -317.573 96.9964 GPRESSURE: 1393000 -26.058 0.385307 -154.787 128.388 -6.05071 -245.757 -66.4928 -369.132 157.738 PRESSAVG: 1393000 -0.364084 4.1768 -14.8097 4.17678 9.44798 5.5207 -14.8096 5.52073 -12.1152 GPRESSAVG: 1393000 -0.111967 4.12593 -14.9691 4.12824 9.21569 5.37391 -14.8747 5.37853 -12.2016 TIMING: 1393000 CPU: 3660.39, 0.00260725/step Wall: 3660.39, 0.00260725/step, 6.2335 hours remaining, 207.804688 MB of memory in use. ENERGY: 1393000 657.4523 1921.2948 1865.0614 112.1611 -213100.2984 18234.2101 0.0000 0.0000 34670.6010 -155639.5176 300.1461 -190310.1186 -155542.6570 298.7894 8.2773 41.8764 561868.9855 -1.0104 -1.0326 PRESSURE: 1394000 -182.194 158.159 28.0538 158.159 -162.337 47.7843 28.0541 47.7839 282.149 GPRESSURE: 1394000 -143.742 208.141 4.0542 155.93 -109.516 77.607 53.3819 54.6601 283.398 PRESSAVG: 1394000 -19.56 5.89794 -15.0293 5.89794 25.8169 -9.29058 -15.0293 -9.29057 -1.47843 GPRESSAVG: 1394000 -19.656 6.07 -14.8818 6.18552 25.6987 -8.73358 -14.8964 -9.54082 -1.43676 TIMING: 1394000 CPU: 3662.99, 0.00259746/step Wall: 3662.99, 0.00259746/step, 6.20938 hours remaining, 207.875000 MB of memory in use. ENERGY: 1394000 629.3105 1885.9003 1868.0861 94.9158 -213024.9368 18158.8938 0.0000 0.0000 34435.4045 -155952.4259 298.1099 -190387.8303 -155855.9693 298.9372 -20.7939 10.0464 561914.0618 1.5928 1.5353 PRESSURE: 1395000 -166.383 50.063 -33.6205 50.0635 -4.43348 -22.4382 -33.6193 -22.437 203.615 GPRESSURE: 1395000 -85.6141 89.8081 -41.6215 49.0877 9.18724 58.0317 -117.417 -120.662 206.413 PRESSAVG: 1395000 -16.0355 2.66609 -5.97467 2.66609 3.96895 -15.1261 -5.97468 -15.1261 10.7815 GPRESSAVG: 1395000 -15.795 2.23977 -6.11561 2.49232 4.00208 -15.7026 -5.97378 -14.8221 10.5499 TIMING: 1395000 CPU: 3665.58, 0.00259004/step Wall: 3665.58, 0.00259004/step, 6.19092 hours remaining, 207.875000 MB of memory in use. ENERGY: 1395000 642.0831 1869.8284 1875.1542 107.7878 -213212.0799 18300.5538 0.0000 0.0000 34363.1299 -156053.5427 297.4843 -190416.6726 -155959.6417 298.5622 10.9327 43.3286 561634.2739 -0.4283 -0.4144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1395000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1395000 WRITING COORDINATES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1396000 242.515 -110.35 109.226 -110.351 334.236 -88.3352 109.226 -88.336 39.7578 GPRESSURE: 1396000 222.578 -91.3552 111.64 -181.496 401.271 -112.839 116.607 -9.97991 85.8885 PRESSAVG: 1396000 4.06253 -6.76927 -28.3771 -6.76928 18.5412 26.6136 -28.3771 26.6136 -30.5099 GPRESSAVG: 1396000 4.10633 -6.461 -27.9953 -7.2303 18.5348 26.7985 -28.2321 26.4365 -30.5394 TIMING: 1396000 CPU: 3668.19, 0.00261361/step Wall: 3668.19, 0.00261361/step, 6.24653 hours remaining, 207.875000 MB of memory in use. ENERGY: 1396000 625.4328 1892.6278 1896.4126 108.8921 -213706.9271 18624.7253 0.0000 0.0000 34553.8607 -156004.9758 299.1354 -190558.8365 -155905.1899 298.8114 205.5029 236.5790 560282.6079 -2.6354 -2.6328 LDB: ============= START OF LOAD BALANCING ============== 3672.33 LDB: ============== END OF LOAD BALANCING =============== 3672.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3672.34 LDB: ============= START OF LOAD BALANCING ============== 3672.6 LDB: Largest compute 5797 load 0.026285 is 21.9% of average load 0.120187 LDB: Average compute 0.001376 is 1.1% of average load 0.120187 LDB: TIME 3672.6 LOAD: AVG 0.120187 MAX 0.16736 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.379 MB LDB: TIME 3672.6 LOAD: AVG 0.120187 MAX 0.16736 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: TIME 3672.6 LOAD: AVG 0.120187 MAX 0.16736 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3672.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3672.61 PRESSURE: 1397000 -215.42 8.12503 136.005 8.12507 -163.432 -104.083 136.004 -104.082 -174.53 GPRESSURE: 1397000 -199.21 -86.0967 167.422 53.8993 -175.007 -94.9106 27.1484 -7.13295 -79.9085 PRESSAVG: 1397000 -43.5063 17.759 18.073 17.759 38.801 -14.302 18.0731 -14.302 18.9108 GPRESSAVG: 1397000 -43.3772 17.9447 17.7597 17.5941 38.6873 -14.2889 17.9702 -14.2711 18.9576 TIMING: 1397000 CPU: 3670.8, 0.00260959/step Wall: 3670.8, 0.00260959/step, 6.23619 hours remaining, 207.750000 MB of memory in use. ENERGY: 1397000 652.2749 1905.7771 1856.3408 106.8804 -212779.2293 17952.8962 0.0000 0.0000 34501.9389 -155803.1211 298.6859 -190305.0600 -155711.3540 299.1546 -184.4607 -151.3750 560794.1882 4.7352 4.7559 PRESSURE: 1398000 169.691 26.7445 -116.933 26.7438 11.3814 60.6747 -116.933 60.675 -154.531 GPRESSURE: 1398000 141.992 -32.3525 -151.292 50.446 61.8213 72.815 -120.565 72.7561 -82.6414 PRESSAVG: 1398000 -26.9102 -0.862469 -46.2764 -0.86246 29.0328 -12.4562 -46.2765 -12.4562 7.76141 GPRESSAVG: 1398000 -27.0233 -1.17938 -46.2431 -0.513767 28.988 -12.4321 -46.3736 -12.918 7.89494 TIMING: 1398000 CPU: 3673.4, 0.00259527/step Wall: 3673.4, 0.00259527/step, 6.20126 hours remaining, 207.949219 MB of memory in use. ENERGY: 1398000 639.9317 1927.7335 1871.3911 95.2862 -213069.1306 18214.7136 0.0000 0.0000 34482.1356 -155837.9389 298.5145 -190320.0745 -155741.3671 299.1417 8.8472 40.3907 562905.8932 3.2947 3.2865 PRESSURE: 1399000 6.88795 14.5058 155.682 14.5067 174.224 11.6293 155.683 11.6293 54.7954 GPRESSURE: 1399000 52.4011 -21.0349 85.8245 68.3518 175.551 -59.6842 155.534 -3.22676 103.374 PRESSAVG: 1399000 14.1883 22.3514 -16.5153 22.3514 -10.3296 18.3763 -16.5153 18.3763 7.66313 GPRESSAVG: 1399000 14.0981 22.2471 -16.2938 22.5226 -10.2687 17.7572 -16.0743 18.5346 7.61065 TIMING: 1399000 CPU: 3676, 0.00260171/step Wall: 3676, 0.00260171/step, 6.21591 hours remaining, 207.949219 MB of memory in use. ENERGY: 1399000 638.8082 1903.2396 1864.0173 111.7472 -213533.4210 18417.2345 0.0000 0.0000 34619.3886 -155978.9855 299.7027 -190598.3741 -155883.3880 298.5323 78.6357 110.4422 560202.0952 3.8406 3.8133 PRESSURE: 1400000 -48.8745 136.928 65.8289 136.929 -390.294 -6.3116 65.8302 -6.31175 -120.156 GPRESSURE: 1400000 -76.7758 103.505 72.0301 166.179 -294.295 -37.5173 55.2805 75.871 -84.8083 PRESSAVG: 1400000 -13.7635 23.2 18.8875 23.2 32.7581 11.7104 18.8874 11.7105 -4.65123 GPRESSAVG: 1400000 -13.6498 23.5987 18.7989 22.9279 32.6518 12.1357 19.0569 11.349 -4.72219 TIMING: 1400000 CPU: 3678.59, 0.00259519/step Wall: 3678.59, 0.00259519/step, 6.19962 hours remaining, 207.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400000 687.1963 1859.6943 1873.1474 105.9437 -212919.5654 18016.4823 0.0000 0.0000 34457.5467 -155919.5548 298.3016 -190377.1014 -155818.7073 299.0986 -186.4415 -151.9597 561743.3343 4.7811 4.7599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1400000 WRITING COORDINATES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3682.75 LDB: ============== END OF LOAD BALANCING =============== 3682.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3682.76 LDB: ============= START OF LOAD BALANCING ============== 3683.02 LDB: Largest compute 5797 load 0.025782 is 21.5% of average load 0.120172 LDB: Average compute 0.001369 is 1.1% of average load 0.120172 LDB: TIME 3683.02 LOAD: AVG 0.120172 MAX 0.166408 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 3683.02 LOAD: AVG 0.120172 MAX 0.166408 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: TIME 3683.02 LOAD: AVG 0.120172 MAX 0.166408 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3683.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3683.03 PRESSURE: 1401000 -56.6921 -33.5083 -132.28 -33.509 -101.98 -88.6148 -132.28 -88.615 -110.784 GPRESSURE: 1401000 -77.9163 -116.498 -29.5001 13.6101 -52.9234 -8.07225 -131.095 -143.555 -44.1274 PRESSAVG: 1401000 55.5846 33.9013 -28.5255 33.9013 -30.1066 18.472 -28.5255 18.472 -20.666 GPRESSAVG: 1401000 55.5416 33.8245 -28.2552 34.0784 -30.067 18.5085 -28.4072 18.7258 -20.6097 TIMING: 1401000 CPU: 3681.22, 0.00262912/step Wall: 3681.22, 0.00262912/step, 6.27994 hours remaining, 207.945312 MB of memory in use. ENERGY: 1401000 625.7880 1879.6936 1853.2319 105.1355 -213182.8322 18106.3816 0.0000 0.0000 34526.7899 -156085.8118 298.9011 -190612.6017 -155989.4929 298.0596 -89.8185 -58.3224 563665.5176 1.6040 1.6217 PRESSURE: 1402000 203.477 -190.132 -3.13725 -190.131 205.66 -119.831 -3.13628 -119.83 -62.9658 GPRESSURE: 1402000 271.381 -194.165 -5.51923 -232.463 202.656 -121.604 24.6164 -128.907 -36.917 PRESSAVG: 1402000 -17.7557 -12.6742 23.7414 -12.6743 6.74693 -21.1837 23.7414 -21.1837 13.7725 GPRESSAVG: 1402000 -17.2382 -13.0007 23.7546 -12.5654 6.68822 -21.4306 23.2685 -20.6893 13.4288 TIMING: 1402000 CPU: 3683.81, 0.00258993/step Wall: 3683.81, 0.00258993/step, 6.18561 hours remaining, 207.945312 MB of memory in use. ENERGY: 1402000 625.9163 1887.6844 1848.9013 112.8255 -212828.6081 18220.6684 0.0000 0.0000 34464.1963 -155668.4159 298.3592 -190132.6122 -155573.8670 299.1440 115.3905 145.7069 561478.7734 0.9212 0.9596 PRESSURE: 1403000 20.0673 -157.89 -20.7978 -157.888 139.861 -161.866 -20.7971 -161.867 -128.768 GPRESSURE: 1403000 -5.18561 -28.3421 51.1229 -191.4 138.834 -129.366 40.3737 -67.262 4.08691 PRESSAVG: 1403000 -22.9355 -28.1926 -5.34762 -28.1926 31.3231 2.66876 -5.34761 2.66881 -8.89297 GPRESSAVG: 1403000 -23.0129 -27.946 -5.26567 -28.2786 31.358 2.34912 -4.88185 2.77694 -8.52019 TIMING: 1403000 CPU: 3686.4, 0.00259191/step Wall: 3686.4, 0.00259191/step, 6.18962 hours remaining, 207.945312 MB of memory in use. ENERGY: 1403000 644.5035 1882.7324 1882.5009 114.9262 -213089.2852 18179.8734 0.0000 0.0000 34606.6868 -155778.0619 299.5927 -190384.7487 -155683.2511 299.4144 10.3866 45.9117 561525.6631 -0.1685 -0.0584 PRESSURE: 1404000 4.13321 -8.09089 120.01 -8.09136 -123.874 144.566 120.009 144.566 -218.24 GPRESSURE: 1404000 10.1483 1.28411 199.172 3.01469 -105.967 96.612 4.83328 109.071 -142.851 PRESSAVG: 1404000 -19.7112 1.61112 10.0574 1.61116 -12.0178 24.7626 10.0573 24.7625 44.1957 GPRESSAVG: 1404000 -19.9368 1.73339 9.786 1.43441 -11.8086 25.0225 10.1147 24.5096 44.1227 TIMING: 1404000 CPU: 3689, 0.00259457/step Wall: 3689, 0.00259457/step, 6.19526 hours remaining, 207.945312 MB of memory in use. ENERGY: 1404000 636.7911 1786.1888 1860.6805 114.1319 -212629.2848 18010.4755 0.0000 0.0000 34790.6275 -155430.3896 301.1851 -190221.0170 -155331.2017 299.9406 -112.6602 -79.5565 562838.7814 4.1556 4.1258 LDB: ============= START OF LOAD BALANCING ============== 3693.14 LDB: ============== END OF LOAD BALANCING =============== 3693.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3693.14 LDB: ============= START OF LOAD BALANCING ============== 3693.4 LDB: Largest compute 5797 load 0.026133 is 21.7% of average load 0.120249 LDB: Average compute 0.001367 is 1.1% of average load 0.120249 LDB: TIME 3693.41 LOAD: AVG 0.120249 MAX 0.167228 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.945 MB LDB: TIME 3693.41 LOAD: AVG 0.120249 MAX 0.167228 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 3693.41 LOAD: AVG 0.120249 MAX 0.167228 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3693.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3693.41 PRESSURE: 1405000 52.3736 28.447 5.44416 28.4492 -19.1538 -207.718 5.44542 -207.719 280.868 GPRESSURE: 1405000 114.085 19.9345 59.1254 40.58 30.6586 -185.84 -21.2787 -139.557 267.15 PRESSAVG: 1405000 11.2523 -3.81286 32.2841 -3.81286 -28.3091 14.6329 32.2841 14.6329 23.7036 GPRESSAVG: 1405000 11.0461 -3.39853 32.3828 -4.14553 -28.1216 14.8915 31.91 14.3439 23.5223 TIMING: 1405000 CPU: 3691.61, 0.00261604/step Wall: 3691.61, 0.00261604/step, 6.2458 hours remaining, 207.433594 MB of memory in use. ENERGY: 1405000 667.7034 1849.6853 1836.5272 109.4761 -213074.3616 18376.9932 0.0000 0.0000 34669.3010 -155564.6754 300.1348 -190233.9764 -155465.7832 299.7553 104.6958 137.2978 562136.9055 2.2156 2.1489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1405000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1405000 WRITING COORDINATES TO RESTART FILE AT STEP 1405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1406000 69.626 157.005 -30.6354 157.004 -149.775 138.947 -30.6342 138.947 -87.301 GPRESSURE: 1406000 72.1406 136.035 38.3316 218.533 -105.453 121.718 35.7461 72.2692 -23.5056 PRESSAVG: 1406000 20.5278 -11.3706 0.327579 -11.3707 -14.5541 25.4902 0.327573 25.4901 -16.5838 GPRESSAVG: 1406000 20.6451 -12.0482 0.389803 -10.7415 -14.7852 25.6499 0.548628 25.1025 -16.6115 TIMING: 1406000 CPU: 3696.08, 0.00446296/step Wall: 3696.08, 0.00446296/step, 10.6541 hours remaining, 207.433594 MB of memory in use. ENERGY: 1406000 641.0101 1895.6671 1838.1053 109.7148 -212557.3577 18114.9901 0.0000 0.0000 34287.5047 -155670.3656 296.8296 -189957.8704 -155583.3824 299.4767 -55.8167 -18.9395 561462.8391 -3.5367 -3.5839 PRESSURE: 1407000 -69.1431 51.3864 -65.1555 51.3865 -102.681 146.836 -65.1557 146.836 -320.758 GPRESSURE: 1407000 -91.9862 66.2689 -25.8535 51.981 -71.0151 96.8539 -209.358 160.342 -221.27 PRESSAVG: 1407000 -43.0582 11.5803 32.3544 11.5804 5.90733 -0.600421 32.3544 -0.600423 34.3463 GPRESSAVG: 1407000 -43.2347 12.2565 32.4035 11.0771 6.08081 -0.726175 32.1837 -0.222442 34.0713 TIMING: 1407000 CPU: 3698.68, 0.00260412/step Wall: 3698.68, 0.00260412/step, 6.2159 hours remaining, 207.433594 MB of memory in use. ENERGY: 1407000 646.4978 1881.6687 1867.2510 110.4880 -213032.6144 17900.6432 0.0000 0.0000 34603.3072 -156022.7584 299.5635 -190626.0657 -155927.1027 298.8007 -164.1937 -128.0905 560602.8028 -0.9349 -1.0275 PRESSURE: 1408000 85.0834 -17.2399 -87.3034 -17.2407 353.511 97.6803 -87.3027 97.6797 -63.456 GPRESSURE: 1408000 140.514 -77.3231 -162.755 30.9718 391.737 24.9841 -12.2322 39.2784 -40.608 PRESSAVG: 1408000 12.4549 -42.4869 -30.7885 -42.4869 -3.33752 -7.01981 -30.7885 -7.0198 6.50782 GPRESSAVG: 1408000 12.622 -42.9649 -30.5203 -42.6042 -3.46196 -6.9623 -31.1342 -6.88269 6.78711 TIMING: 1408000 CPU: 3701.28, 0.00259339/step Wall: 3701.28, 0.00259339/step, 6.18957 hours remaining, 207.433594 MB of memory in use. ENERGY: 1408000 642.5883 1860.9965 1875.3716 98.3089 -213419.2572 18595.0437 0.0000 0.0000 34162.1936 -156184.7546 295.7447 -190346.9482 -156090.7885 297.9696 125.0461 163.8809 562687.3015 5.2084 5.3157 LDB: ============= START OF LOAD BALANCING ============== 3705.42 LDB: ============== END OF LOAD BALANCING =============== 3705.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3705.42 LDB: ============= START OF LOAD BALANCING ============== 3705.68 LDB: Largest compute 5797 load 0.027555 is 22.9% of average load 0.120151 LDB: Average compute 0.001367 is 1.1% of average load 0.120151 LDB: TIME 3705.68 LOAD: AVG 0.120151 MAX 0.166981 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.52 MB LDB: TIME 3705.68 LOAD: AVG 0.120151 MAX 0.166981 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.723 MB LDB: TIME 3705.68 LOAD: AVG 0.120151 MAX 0.166981 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.723 MB LDB: ============== END OF LOAD BALANCING =============== 3705.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3705.69 PRESSURE: 1409000 233.94 194.257 -40.9494 194.255 325.888 40.4177 -40.9497 40.4179 199.385 GPRESSURE: 1409000 340.232 188.348 38.9392 189.049 318.428 27.7596 -116.525 61.5421 200.953 PRESSAVG: 1409000 19.3567 29.4114 -8.18918 29.4114 -3.84532 40.5852 -8.18917 40.5852 -5.93846 GPRESSAVG: 1409000 19.3533 29.382 -8.43837 29.5117 -3.80015 40.6715 -7.87361 40.6766 -5.94119 TIMING: 1409000 CPU: 3703.88, 0.00260967/step Wall: 3703.88, 0.00260967/step, 6.22768 hours remaining, 208.070312 MB of memory in use. ENERGY: 1409000 615.3849 1853.9759 1856.3938 113.7081 -213289.6359 18539.4304 0.0000 0.0000 34428.6982 -155882.0445 298.0519 -190310.7427 -155775.9808 298.7344 253.0710 286.5378 560335.9696 3.1910 3.2040 PRESSURE: 1410000 -233.665 -52.6222 201.707 -52.6227 -130.337 70.7307 201.706 70.7312 -96.1789 GPRESSURE: 1410000 -218.128 -85.7104 135.364 12.9828 -115.614 -5.25187 195.176 25.6104 -25.9873 PRESSAVG: 1410000 -15.8213 7.76507 -22.1887 7.76507 32.7424 6.09067 -22.1887 6.09066 -17.9929 GPRESSAVG: 1410000 -16.2598 7.75298 -22.1031 8.18556 32.7353 6.16287 -21.9844 5.95249 -17.8539 TIMING: 1410000 CPU: 3706.48, 0.00259527/step Wall: 3706.48, 0.00259527/step, 6.19261 hours remaining, 208.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410000 620.1479 1899.4928 1879.9582 103.8605 -213154.6705 18041.7817 0.0000 0.0000 34684.7487 -155924.6809 300.2685 -190609.4295 -155823.9431 298.8529 -153.3938 -119.9098 562474.4644 -0.3573 -0.4595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1410000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1410000 WRITING COORDINATES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1411000 -93.8244 43.2943 54.8748 43.2937 -159.301 -95.1041 54.8753 -95.103 26.7176 GPRESSURE: 1411000 -107.673 -47.2648 107.797 93.0927 -135.159 33.6812 91.636 -156.858 109.3 PRESSAVG: 1411000 -23.7941 -44.1505 4.42888 -44.1505 7.77567 11.7251 4.42885 11.7251 8.3162 GPRESSAVG: 1411000 -23.5452 -44.0879 4.20372 -44.8404 8.06261 12.4533 4.38342 11.5694 7.88423 TIMING: 1411000 CPU: 3709.09, 0.00261331/step Wall: 3709.09, 0.00261331/step, 6.23492 hours remaining, 208.070312 MB of memory in use. ENERGY: 1411000 652.5274 1908.7338 1842.2196 105.8275 -212683.9653 17969.9134 0.0000 0.0000 34395.6083 -155809.1354 297.7654 -190204.7436 -155714.9070 299.4959 -75.4692 -44.5104 563041.3862 -2.5674 -2.5328 PRESSURE: 1412000 -83.4193 210.113 -82.2245 210.114 -160.067 36.447 -82.2243 36.4474 -211.505 GPRESSURE: 1412000 -73.3104 193.382 -134.312 169.892 -106.462 45.915 -94.5698 68.0382 -162.86 PRESSAVG: 1412000 -22.3879 -4.56335 -6.12905 -4.56331 -8.27341 -19.8661 -6.12904 -19.8662 39.4613 GPRESSAVG: 1412000 -22.2858 -4.57005 -5.80649 -4.36967 -8.47923 -20.7574 -6.28432 -19.4903 39.4494 TIMING: 1412000 CPU: 3711.69, 0.00259763/step Wall: 3711.69, 0.00259763/step, 6.19678 hours remaining, 208.070312 MB of memory in use. ENERGY: 1412000 648.6094 1865.8708 1907.8251 116.6509 -212066.8036 17757.1498 0.0000 0.0000 34313.5994 -155457.0982 297.0555 -189770.6975 -155362.6392 299.3752 -151.6635 -114.2110 563045.6611 2.9334 2.8948 LDB: ============= START OF LOAD BALANCING ============== 3715.84 LDB: ============== END OF LOAD BALANCING =============== 3715.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3715.84 LDB: ============= START OF LOAD BALANCING ============== 3716.1 LDB: Largest compute 5797 load 0.026723 is 22.2% of average load 0.120181 LDB: Average compute 0.001365 is 1.1% of average load 0.120181 LDB: TIME 3716.1 LOAD: AVG 0.120181 MAX 0.16735 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.637 MB LDB: TIME 3716.1 LOAD: AVG 0.120181 MAX 0.16735 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: TIME 3716.1 LOAD: AVG 0.120181 MAX 0.16735 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: ============== END OF LOAD BALANCING =============== 3716.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3716.11 PRESSURE: 1413000 -287.31 96.514 -74.4842 96.513 -124.08 -30.4254 -74.4832 -30.4254 -261.829 GPRESSURE: 1413000 -259.151 153.044 -160.513 141.687 -60.144 -66.2805 -51.2718 35.3496 -267.565 PRESSAVG: 1413000 5.23649 13.6793 -22.0583 13.6794 23.2382 10.4565 -22.0582 10.4564 -12.4346 GPRESSAVG: 1413000 4.8871 13.473 -22.0037 14.2735 23.5213 10.934 -22.0895 10.1286 -12.054 TIMING: 1413000 CPU: 3714.3, 0.00261015/step Wall: 3714.3, 0.00261015/step, 6.22593 hours remaining, 209.921875 MB of memory in use. ENERGY: 1413000 666.7904 1863.5965 1847.8616 91.4089 -212713.7177 17886.1552 0.0000 0.0000 34690.6094 -155667.2958 300.3193 -190357.9051 -155560.9506 299.6862 -224.4063 -195.6198 561564.1386 5.3467 5.4515 PRESSURE: 1414000 62.7743 86.2263 140.103 86.2257 -219.18 -45.0176 140.104 -45.0176 -221.116 GPRESSURE: 1414000 82.7526 39.9477 143.138 152.08 -189.262 -51.4483 119.022 -18.1691 -168.095 PRESSAVG: 1414000 17.3119 5.8564 -12.7125 5.85641 -2.25739 38.7101 -12.7125 38.71 10.5743 GPRESSAVG: 1414000 17.305 5.77526 -12.2641 5.84241 -2.3203 38.5705 -12.8605 38.6415 10.5271 TIMING: 1414000 CPU: 3716.89, 0.0025932/step Wall: 3716.89, 0.0025932/step, 6.18478 hours remaining, 210.066406 MB of memory in use. ENERGY: 1414000 655.6813 1893.4627 1863.6699 118.7172 -212907.4158 18256.5955 0.0000 0.0000 34486.5012 -155632.7880 298.5523 -190119.2892 -155537.7905 299.6940 -125.8406 -91.5345 563849.2602 8.5429 8.5039 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1415000 WRITING COORDINATES TO RESTART FILE AT STEP 1415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1415000 -147.481 42.5457 10.598 42.5442 -396.712 105.726 10.5974 105.727 76.265 GPRESSURE: 1415000 -90.0104 4.13495 88.6682 65.0628 -338.768 85.8218 -58.6054 122.61 61.7497 PRESSAVG: 1415000 22.3111 -3.02988 -9.19047 -3.02988 -27.76 -7.83854 -9.19049 -7.83858 0.317831 GPRESSAVG: 1415000 22.7064 -2.90619 -9.37391 -3.32856 -27.9062 -7.90353 -9.0974 -7.56128 0.229758 TIMING: 1415000 CPU: 3719.51, 0.00261364/step Wall: 3719.51, 0.00261364/step, 6.23281 hours remaining, 210.066406 MB of memory in use. ENERGY: 1415000 672.6830 1913.1548 1846.8149 121.1681 -212766.4400 17975.5485 0.0000 0.0000 34614.8449 -155622.2258 299.6634 -190237.0707 -155525.3826 299.4522 -155.9760 -122.3428 560621.9307 -1.7104 -1.6567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1415000 PRESSURE: 1416000 -153.46 -146.327 -72.5385 -146.328 19.8386 -115.323 -72.537 -115.323 182.316 GPRESSURE: 1416000 -111.434 -117.558 -80.6116 -197.49 69.7915 -165.578 -90.8123 -134.741 201.225 PRESSAVG: 1416000 13.1046 23.8359 -2.21046 23.8359 -8.68893 -11.7267 -2.21046 -11.7268 -10.5464 GPRESSAVG: 1416000 13.0072 24.1563 -2.12965 23.6268 -8.68279 -11.5639 -2.5257 -12.0373 -10.5125 TIMING: 1416000 CPU: 3722.11, 0.00260105/step Wall: 3722.11, 0.00260105/step, 6.20205 hours remaining, 210.066406 MB of memory in use. ENERGY: 1416000 636.2001 1858.7734 1868.3820 120.1705 -212786.6396 18207.9638 0.0000 0.0000 34702.7533 -155392.3965 300.4244 -190095.1499 -155299.1746 299.8698 16.2317 53.1943 562036.7426 -2.0436 -2.0627 LDB: ============= START OF LOAD BALANCING ============== 3726.25 LDB: ============== END OF LOAD BALANCING =============== 3726.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3726.26 LDB: ============= START OF LOAD BALANCING ============== 3726.51 LDB: Largest compute 5797 load 0.026422 is 22.0% of average load 0.120186 LDB: Average compute 0.001363 is 1.1% of average load 0.120186 LDB: TIME 3726.52 LOAD: AVG 0.120186 MAX 0.164813 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.387 MB LDB: TIME 3726.52 LOAD: AVG 0.120186 MAX 0.164813 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.457 MB LDB: TIME 3726.52 LOAD: AVG 0.120186 MAX 0.164813 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.457 MB LDB: ============== END OF LOAD BALANCING =============== 3726.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3726.53 PRESSURE: 1417000 -23.1052 -2.66781 31.9703 -2.66841 -32.3824 25.1679 31.9716 25.167 142.088 GPRESSURE: 1417000 23.3648 -83.9498 -12.9786 -29.2509 41.3921 47.986 -6.27822 130.013 120.464 PRESSAVG: 1417000 -8.954 -15.6589 -10.82 -15.659 -12.0871 5.72301 -10.82 5.72301 30.9048 GPRESSAVG: 1417000 -8.92057 -15.815 -11.0402 -15.3374 -12.0498 5.71557 -10.3437 5.76303 31.1026 TIMING: 1417000 CPU: 3724.72, 0.00260972/step Wall: 3724.72, 0.00260972/step, 6.222 hours remaining, 208.128906 MB of memory in use. ENERGY: 1417000 636.3201 1878.2283 1861.0744 101.2808 -212857.3406 18179.0866 0.0000 0.0000 34649.8908 -155551.4596 299.9668 -190201.3504 -155460.1585 299.9429 28.8667 61.7403 562243.0131 3.2879 3.3774 PRESSURE: 1418000 -72.9322 53.9087 -13.6 53.9083 -144.964 81.4292 -13.6004 81.4288 -219.268 GPRESSURE: 1418000 -31.5847 93.1601 -21.4749 -5.54697 -147.855 104.541 34.4633 4.78509 -131.388 PRESSAVG: 1418000 27.8358 -17.9674 -14.4224 -17.9674 -20.6348 -10.3931 -14.4224 -10.3932 -14.3004 GPRESSAVG: 1418000 28.0121 -18.0209 -14.1534 -18.0928 -20.7147 -10.2765 -14.5141 -10.7805 -14.3959 TIMING: 1418000 CPU: 3727.31, 0.00259141/step Wall: 3727.31, 0.00259141/step, 6.17762 hours remaining, 208.128906 MB of memory in use. ENERGY: 1418000 667.2994 1873.0375 1882.9544 110.9234 -212739.4020 17984.2106 0.0000 0.0000 34411.9123 -155809.0643 297.9066 -190220.9765 -155713.1281 299.1790 -145.7215 -103.6093 561944.9321 -2.3665 -2.3662 PRESSURE: 1419000 -23.562 -89.3072 10.5768 -89.3072 -106.376 166.582 10.5781 166.581 -165.048 GPRESSURE: 1419000 3.98273 -73.4898 47.4652 -62.9928 -86.4273 229.149 -36.3519 87.1811 -114.712 PRESSAVG: 1419000 -2.71311 -39.5187 -20.3378 -39.5187 8.68276 -0.111578 -20.3378 -0.11155 2.8787 GPRESSAVG: 1419000 -2.81557 -40.1442 -20.3592 -39.0477 8.77902 0.000970612 -19.9339 -0.601932 2.94523 TIMING: 1419000 CPU: 3729.91, 0.00259534/step Wall: 3729.91, 0.00259534/step, 6.18629 hours remaining, 208.128906 MB of memory in use. ENERGY: 1419000 626.3410 1918.7525 1837.3557 102.1525 -212577.4338 18050.2861 0.0000 0.0000 34379.3900 -155663.1561 297.6250 -190042.5461 -155569.6468 299.2048 -98.3285 -65.7188 562405.4327 2.9494 2.9696 PRESSURE: 1420000 35.1726 -25.2778 123.569 -25.279 39.0482 0.708905 123.568 0.708478 185.306 GPRESSURE: 1420000 -41.2721 -22.6752 165.01 -73.3932 137.489 16.3149 148.337 0.149526 266.69 PRESSAVG: 1420000 -7.87924 29.3026 38.1833 29.3026 5.77527 9.11913 38.1833 9.11908 2.42759 GPRESSAVG: 1420000 -7.98072 29.7682 37.7375 29.3555 6.01224 9.09932 37.7701 9.49565 2.19138 TIMING: 1420000 CPU: 3732.5, 0.00259778/step Wall: 3732.5, 0.00259778/step, 6.19136 hours remaining, 208.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420000 655.9420 1902.5486 1841.0224 97.2540 -213114.6341 18369.9952 0.0000 0.0000 34358.1758 -155889.6962 297.4414 -190247.8720 -155796.4989 298.7565 86.5089 120.9690 562705.7609 0.1079 0.0743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1420000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1420000 WRITING COORDINATES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3736.81 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3736.81 LDB: =============== DONE WITH MIGRATION ================ 3736.82 LDB: ============= START OF LOAD BALANCING ============== 3737.08 LDB: Largest compute 5797 load 0.027148 is 22.6% of average load 0.120259 LDB: Average compute 0.001374 is 1.1% of average load 0.120259 LDB: TIME 3737.08 LOAD: AVG 0.120259 MAX 0.169738 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.293 MB LDB: TIME 3737.08 LOAD: AVG 0.120259 MAX 0.169738 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.371 MB LDB: TIME 3737.08 LOAD: AVG 0.120259 MAX 0.169738 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3737.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3737.09 PRESSURE: 1421000 123.196 29.0631 219.684 29.0639 134.63 -17.2074 219.682 -17.2081 200.24 GPRESSURE: 1421000 108.988 69.7726 133.777 -74.7575 227.172 17.506 297.307 -44.1563 231.071 PRESSAVG: 1421000 -6.74653 -42.5369 15.9893 -42.5369 38.6491 14.8288 15.9893 14.8289 -24.2925 GPRESSAVG: 1421000 -6.70031 -42.0222 17.0128 -42.7489 38.5428 15.1345 15.4323 14.3247 -24.4048 TIMING: 1421000 CPU: 3735.28, 0.00277608/step Wall: 3735.28, 0.00277608/step, 6.61554 hours remaining, 209.226562 MB of memory in use. ENERGY: 1421000 646.6790 1886.8442 1822.6711 104.4155 -213501.8927 18502.4787 0.0000 0.0000 34359.2464 -156179.5578 297.4506 -190538.8042 -156090.5041 297.9086 152.6884 189.0771 562117.8212 2.5367 2.4792 PRESSURE: 1422000 -77.8092 -31.2424 -34.7626 -31.2437 -74.0131 93.0169 -34.7614 93.016 -124.431 GPRESSURE: 1422000 -15.8231 -97.8034 -45.758 -86.7369 -88.4052 42.7453 -45.0314 141.989 -79.1994 PRESSAVG: 1422000 3.69337 -16.434 -11.2291 -16.434 15.4487 -10.1108 -11.2291 -10.1109 -5.76425 GPRESSAVG: 1422000 3.74524 -16.0018 -11.6841 -16.9197 15.4031 -10.1097 -10.9066 -9.50379 -5.44533 TIMING: 1422000 CPU: 3737.88, 0.00259697/step Wall: 3737.88, 0.00259697/step, 6.18799 hours remaining, 209.484375 MB of memory in use. ENERGY: 1422000 639.5398 1896.1914 1843.8590 115.6081 -213115.8663 17926.1675 0.0000 0.0000 34646.4254 -156048.0749 299.9368 -190694.5003 -155962.2833 297.9378 -92.0843 -61.1426 561346.0735 4.4593 4.5677 PRESSURE: 1423000 -49.2133 102.222 -93.5436 102.223 66.4846 -34.1603 -93.5435 -34.1607 109.844 GPRESSURE: 1423000 -27.8551 33.2446 -156.831 155.237 125.249 33.0969 -47.9795 -71.5237 124.293 PRESSAVG: 1423000 20.5801 -21.668 -3.55118 -21.668 -25.2122 6.79916 -3.55118 6.79914 9.68776 GPRESSAVG: 1423000 20.3272 -22.4707 -3.23019 -20.9397 -25.091 6.47908 -3.53822 6.48777 9.63187 TIMING: 1423000 CPU: 3740.47, 0.00259145/step Wall: 3740.47, 0.00259145/step, 6.17414 hours remaining, 209.484375 MB of memory in use. ENERGY: 1423000 575.2716 1924.9057 1833.9704 99.3403 -213245.4771 18008.5598 0.0000 0.0000 34789.8772 -156013.5521 301.1786 -190803.4293 -155914.7375 298.7541 42.3718 73.8953 559643.3889 1.6852 1.6227 PRESSURE: 1424000 264.533 15.6205 127.424 15.6219 125.701 -150.762 127.424 -150.763 -185.494 GPRESSURE: 1424000 313.257 15.1421 68.5215 -43.9307 186.638 -278.183 197.053 -148.713 -188.471 PRESSAVG: 1424000 14.689 8.32735 4.06364 8.32735 51.4732 -16.1767 4.06364 -16.1766 -42.1151 GPRESSAVG: 1424000 14.6722 8.61813 4.14943 7.90656 51.5171 -16.1374 4.44891 -16.0586 -41.9362 TIMING: 1424000 CPU: 3743.06, 0.00258947/step Wall: 3743.06, 0.00258947/step, 6.1687 hours remaining, 209.484375 MB of memory in use. ENERGY: 1424000 622.2725 1864.9853 1860.0946 116.6897 -212953.8696 18167.8614 0.0000 0.0000 34282.1848 -156039.7813 296.7835 -190321.9662 -155949.8384 298.9137 68.2466 103.8078 563937.9408 8.0157 8.0844 LDB: ============= START OF LOAD BALANCING ============== 3747.2 LDB: ============== END OF LOAD BALANCING =============== 3747.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3747.2 LDB: ============= START OF LOAD BALANCING ============== 3747.46 LDB: Largest compute 5797 load 0.026737 is 22.3% of average load 0.120109 LDB: Average compute 0.001374 is 1.1% of average load 0.120109 LDB: TIME 3747.46 LOAD: AVG 0.120109 MAX 0.164614 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.219 MB LDB: TIME 3747.46 LOAD: AVG 0.120109 MAX 0.164614 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.219 MB LDB: TIME 3747.46 LOAD: AVG 0.120109 MAX 0.164614 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3747.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3747.47 PRESSURE: 1425000 365.094 120.66 -41.8474 120.659 141.122 96.5812 -41.8471 96.5817 155.979 GPRESSURE: 1425000 409.105 171.39 -55.8921 121.582 198.581 107.78 -102.642 16.5735 147.923 PRESSAVG: 1425000 1.26507 17.4208 15.2611 17.4208 -10.0185 7.89053 15.2611 7.89053 24.1975 GPRESSAVG: 1425000 1.34512 17.6668 15.2107 17.4037 -10.1291 8.26163 14.9818 8.01895 24.0755 TIMING: 1425000 CPU: 3745.66, 0.00260451/step Wall: 3745.66, 0.00260451/step, 6.2038 hours remaining, 207.484375 MB of memory in use. ENERGY: 1425000 629.4935 1847.9622 1854.6861 106.2418 -213429.4517 18390.4705 0.0000 0.0000 34650.5357 -155950.0619 299.9724 -190600.5976 -155855.1106 298.2291 220.7317 251.8697 560913.4526 5.1480 5.0972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1425000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1425000 WRITING COORDINATES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1426000 276.714 -80.4118 31.7062 -80.4125 32.9331 -48.9928 31.7058 -48.9924 165.597 GPRESSURE: 1426000 325.745 -107.12 54.0692 -129.918 51.3274 -80.1838 -0.923003 -38.7506 197.049 PRESSAVG: 1426000 -19.3229 -1.84109 -12.5432 -1.84108 -11.007 28.6603 -12.5432 28.6603 11.0446 GPRESSAVG: 1426000 -19.2125 -1.88632 -12.7485 -1.90003 -11.0714 28.4612 -12.6003 28.6183 11.0205 TIMING: 1426000 CPU: 3748.27, 0.00260663/step Wall: 3748.27, 0.00260663/step, 6.20812 hours remaining, 207.687500 MB of memory in use. ENERGY: 1426000 615.7772 1933.9881 1864.6895 114.3962 -213430.1194 18499.4266 0.0000 0.0000 34430.9276 -155970.9142 298.0712 -190401.8418 -155884.6349 299.3819 158.4149 191.3737 562187.3050 -6.4284 -6.4211 PRESSURE: 1427000 -29.6949 54.8087 51.706 54.8072 25.9296 -265.085 51.7059 -265.086 -48.6677 GPRESSURE: 1427000 23.2495 133.153 67.8875 67.6036 64.0754 -230.912 126.591 -203.231 -27.2755 PRESSAVG: 1427000 21.7884 -46.6834 -17.8036 -46.6834 5.23958 10.1468 -17.8035 10.1468 -10.4165 GPRESSAVG: 1427000 22.133 -46.9344 -17.7509 -46.6596 5.31899 10.2434 -17.8354 10.4166 -10.7028 TIMING: 1427000 CPU: 3750.86, 0.0025929/step Wall: 3750.86, 0.0025929/step, 6.1747 hours remaining, 207.687500 MB of memory in use. ENERGY: 1427000 660.4623 1841.8939 1826.6881 110.0323 -213149.9778 18173.8266 0.0000 0.0000 34394.1053 -156142.9693 297.7524 -190537.0746 -156046.5770 298.1072 -17.4777 20.0165 560641.4656 5.5371 5.5831 PRESSURE: 1428000 32.4443 195.373 2.76906 195.373 54.4888 -50.4167 2.76836 -50.4173 5.7047 GPRESSURE: 1428000 64.952 205.619 16.8829 188.732 125.874 17.3366 11.6555 -94.8415 12.9086 PRESSAVG: 1428000 -6.17226 13.5589 -3.44776 13.5588 4.40844 -17.3379 -3.4478 -17.3379 19.8618 GPRESSAVG: 1428000 -6.46836 13.6022 -3.97488 13.8051 4.60155 -17.4097 -3.20622 -17.4099 19.9191 TIMING: 1428000 CPU: 3753.45, 0.00259223/step Wall: 3753.45, 0.00259223/step, 6.17239 hours remaining, 207.687500 MB of memory in use. ENERGY: 1428000 610.3121 1902.8867 1856.1321 115.8027 -212825.4344 18101.3410 0.0000 0.0000 34465.8117 -155773.1480 298.3732 -190238.9597 -155675.5864 298.5783 30.8793 67.9115 561475.1262 6.0326 6.0174 LDB: ============= START OF LOAD BALANCING ============== 3757.6 LDB: ============== END OF LOAD BALANCING =============== 3757.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3757.6 LDB: ============= START OF LOAD BALANCING ============== 3757.86 LDB: Largest compute 5797 load 0.026321 is 21.9% of average load 0.120296 LDB: Average compute 0.001368 is 1.1% of average load 0.120296 LDB: TIME 3757.86 LOAD: AVG 0.120296 MAX 0.170945 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.258 MB LDB: TIME 3757.86 LOAD: AVG 0.120296 MAX 0.170945 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.41 MB LDB: TIME 3757.86 LOAD: AVG 0.120296 MAX 0.170945 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.41 MB LDB: ============== END OF LOAD BALANCING =============== 3757.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3757.87 PRESSURE: 1429000 -23.9147 -24.2232 -35.5 -24.2239 -30.2741 64.7587 -35.5004 64.7576 170.201 GPRESSURE: 1429000 3.41648 34.2354 60.5371 20.3591 -32.5122 35.6763 -4.83488 154.626 233.858 PRESSAVG: 1429000 -13.1628 -3.22272 -5.31269 -3.22271 -2.87835 4.00721 -5.31267 4.00718 23.2481 GPRESSAVG: 1429000 -12.6968 -3.36433 -5.36969 -3.46156 -3.38051 3.98455 -5.42882 3.83361 23.5439 TIMING: 1429000 CPU: 3756.06, 0.00260812/step Wall: 3756.06, 0.00260812/step, 6.2095 hours remaining, 208.777344 MB of memory in use. ENERGY: 1429000 614.8538 1874.2335 1862.7896 112.1381 -213130.4247 18353.5843 0.0000 0.0000 34564.1168 -155748.7087 299.2242 -190312.8254 -155662.0158 299.0537 38.6708 68.2540 562132.9487 2.4023 2.4889 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1430000 WRITING COORDINATES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1430000 138.11 -21.0344 26.759 -21.0353 -267.078 23.4298 26.7588 23.4298 -130.761 GPRESSURE: 1430000 169.903 -96.7837 -29.7205 25.1588 -251.719 13.9528 144.733 -7.6938 -71.8309 PRESSAVG: 1430000 14.1591 -2.47091 29.383 -2.47092 -58.0203 -4.65861 29.383 -4.65863 40.6288 GPRESSAVG: 1430000 13.7727 -2.25573 29.5235 -2.46004 -57.6694 -5.01186 29.5715 -4.72527 40.35 TIMING: 1430000 CPU: 3758.67, 0.00260625/step Wall: 3758.67, 0.00260625/step, 6.20431 hours remaining, 208.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430000 632.2222 1880.4177 1868.3428 104.0976 -212690.8886 18079.9631 0.0000 0.0000 34546.3779 -155579.4674 299.0706 -190125.8452 -155488.2856 298.9906 -86.5762 -51.2156 563512.7489 -1.0775 -1.1822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1430000 PRESSURE: 1431000 -361.872 -119.226 129.769 -119.226 -247.479 -54.6329 129.769 -54.6333 -2.19327 GPRESSURE: 1431000 -329.496 -101.472 131.951 -83.8704 -232.936 -82.2813 111.758 31.1263 46.321 PRESSAVG: 1431000 32.8348 -46.7337 13.2945 -46.7337 -4.73342 -21.1681 13.2945 -21.1681 -24.3599 GPRESSAVG: 1431000 32.6525 -46.6424 13.4995 -46.819 -4.69648 -21.23 13.1948 -20.6962 -24.4585 TIMING: 1431000 CPU: 3761.26, 0.00259112/step Wall: 3761.26, 0.00259112/step, 6.16759 hours remaining, 208.777344 MB of memory in use. ENERGY: 1431000 647.8452 1922.1852 1854.4668 109.6737 -212858.8312 18014.2049 0.0000 0.0000 34733.9361 -155576.5193 300.6944 -190310.4554 -155486.1615 300.1138 -203.8482 -172.0368 563867.0995 1.2471 1.1659 PRESSURE: 1432000 -172.205 -26.3384 -44.9539 -26.3378 -489.069 67.7805 -44.9539 67.7801 -336.497 GPRESSURE: 1432000 -164.695 -3.90393 -94.7764 -50.85 -405.859 42.9256 73.9565 32.4722 -333.134 PRESSAVG: 1432000 -2.84936 20.166 8.25019 20.1661 41.2144 14.403 8.25019 14.403 -25.1937 GPRESSAVG: 1432000 -2.64839 20.0957 8.17523 20.2482 40.9609 14.3274 8.2866 13.9647 -25.1354 TIMING: 1432000 CPU: 3763.84, 0.00258569/step Wall: 3763.84, 0.00258569/step, 6.15394 hours remaining, 208.777344 MB of memory in use. ENERGY: 1432000 654.1578 1909.1416 1845.7141 96.5508 -212465.6232 17828.8602 0.0000 0.0000 34567.0114 -155564.1872 299.2493 -190131.1986 -155468.0705 299.6093 -332.5902 -301.2294 564406.3607 4.3904 4.3924 LDB: ============= START OF LOAD BALANCING ============== 3767.99 LDB: ============== END OF LOAD BALANCING =============== 3767.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3767.99 LDB: ============= START OF LOAD BALANCING ============== 3768.25 LDB: Largest compute 5797 load 0.026782 is 22.3% of average load 0.120114 LDB: Average compute 0.001374 is 1.1% of average load 0.120114 LDB: TIME 3768.25 LOAD: AVG 0.120114 MAX 0.165691 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.039 MB LDB: TIME 3768.25 LOAD: AVG 0.120114 MAX 0.165691 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.039 MB LDB: TIME 3768.25 LOAD: AVG 0.120114 MAX 0.165691 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.039 MB LDB: ============== END OF LOAD BALANCING =============== 3768.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3768.26 PRESSURE: 1433000 -94.6458 84.3361 271.101 84.3356 -122.586 42.0737 271.101 42.0723 -243.098 GPRESSURE: 1433000 -79.8827 71.784 353.886 8.17687 -64.9627 6.8839 261.186 18.8887 -225.575 PRESSAVG: 1433000 8.12247 -2.52564 11.4662 -2.52565 21.6345 -11.2874 11.4662 -11.2874 -21.5784 GPRESSAVG: 1433000 8.12671 -2.63375 11.6021 -2.47247 21.7402 -11.1709 11.3811 -11.2834 -21.7478 TIMING: 1433000 CPU: 3766.45, 0.00260997/step Wall: 3766.45, 0.00260997/step, 6.21101 hours remaining, 207.296875 MB of memory in use. ENERGY: 1433000 691.3096 1912.0123 1853.9915 103.7311 -213176.3288 18001.5617 0.0000 0.0000 34403.2574 -156210.4653 297.8316 -190613.7227 -156115.7524 298.7417 -153.4431 -123.4733 561903.6199 2.7262 2.7063 PRESSURE: 1434000 -250.952 -34.4078 -5.08551 -34.4074 -376.341 45.5866 -5.08502 45.5876 -132.55 GPRESSURE: 1434000 -163.053 -101.789 -128.787 64.3535 -352.954 64.4256 57.7701 -8.07645 -147.613 PRESSAVG: 1434000 43.6325 -3.42897 13.5712 -3.42896 -7.88783 -3.96344 13.5711 -3.96349 -30.9253 GPRESSAVG: 1434000 43.5188 -3.63534 13.7052 -3.39556 -7.67481 -3.94113 13.2479 -3.94837 -31.2046 TIMING: 1434000 CPU: 3769.04, 0.00258907/step Wall: 3769.04, 0.00258907/step, 6.16055 hours remaining, 207.296875 MB of memory in use. ENERGY: 1434000 675.6544 1868.7748 1833.1937 112.2885 -212747.9455 17741.2242 0.0000 0.0000 34457.1688 -156059.6411 298.2984 -190516.8099 -155967.0217 298.5083 -253.2812 -221.2066 561003.9980 1.6065 1.5464 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1435000 WRITING COORDINATES TO RESTART FILE AT STEP 1435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1435000 265.721 47.7959 210.098 47.7963 312.622 39.4059 210.097 39.4058 46.0945 GPRESSURE: 1435000 304.665 63.1426 193.225 73.1648 336.454 -63.0247 219.364 80.5606 73.9778 PRESSAVG: 1435000 40.333 10.3049 -5.89277 10.3049 -14.1604 23.8131 -5.89276 23.8131 -13.0707 GPRESSAVG: 1435000 40.3069 10.5827 -5.6334 10.2146 -14.1344 23.6693 -5.85357 24.0668 -12.969 TIMING: 1435000 CPU: 3771.75, 0.00270207/step Wall: 3771.75, 0.00270207/step, 6.42866 hours remaining, 207.296875 MB of memory in use. ENERGY: 1435000 619.8437 1897.8918 1853.5953 114.8463 -213522.4657 18579.6372 0.0000 0.0000 34595.9091 -155860.7423 299.4994 -190456.6514 -155766.7323 298.8965 208.1459 238.3654 561216.8090 4.3673 4.4012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1435000 PRESSURE: 1436000 -13.9142 165.275 -11.394 165.276 0.115697 -113.245 -11.395 -113.244 -119.646 GPRESSURE: 1436000 7.07986 187.41 -8.06623 135.643 -16.4719 -209.932 17.6017 -50.1377 -20.7934 PRESSAVG: 1436000 -9.47109 22.6224 28.3282 22.6224 10.0693 24.3628 28.3282 24.3628 0.980074 GPRESSAVG: 1436000 -9.49174 22.6698 28.2408 22.0704 10.0171 24.255 28.6649 24.3091 1.04005 TIMING: 1436000 CPU: 3774.34, 0.00259912/step Wall: 3774.34, 0.00259912/step, 6.18302 hours remaining, 207.296875 MB of memory in use. ENERGY: 1436000 650.3098 1889.5695 1847.1289 111.4965 -213143.9027 17977.4687 0.0000 0.0000 34703.6686 -155964.2608 300.4323 -190667.9294 -155866.9041 298.6483 -44.4816 -10.0618 559867.6313 0.5261 0.5218 LDB: ============= START OF LOAD BALANCING ============== 3778.49 LDB: ============== END OF LOAD BALANCING =============== 3778.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3778.49 LDB: ============= START OF LOAD BALANCING ============== 3778.75 LDB: Largest compute 5797 load 0.025359 is 21.1% of average load 0.120149 LDB: Average compute 0.001373 is 1.1% of average load 0.120149 LDB: TIME 3778.75 LOAD: AVG 0.120149 MAX 0.166986 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.363 MB LDB: TIME 3778.75 LOAD: AVG 0.120149 MAX 0.166986 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: TIME 3778.75 LOAD: AVG 0.120149 MAX 0.166986 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: ============== END OF LOAD BALANCING =============== 3778.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3778.76 PRESSURE: 1437000 9.08456 -13.2081 -126.666 -13.2077 -120.322 -138.515 -126.666 -138.515 22.524 GPRESSURE: 1437000 71.1286 -1.68738 -116.678 -14.1716 -135.363 -134.198 -83.503 -78.3837 64.2058 PRESSAVG: 1437000 -10.8314 -30.8268 -20.4513 -30.8268 -7.16491 -27.7097 -20.4513 -27.7096 22.0922 GPRESSAVG: 1437000 -10.6051 -30.6768 -20.7762 -30.5176 -7.18886 -27.3271 -20.5458 -28.0114 22.0409 TIMING: 1437000 CPU: 3776.95, 0.00260855/step Wall: 3776.95, 0.00260855/step, 6.20473 hours remaining, 209.027344 MB of memory in use. ENERGY: 1437000 618.3059 1823.1775 1887.5025 109.9878 -212726.7759 18159.9187 0.0000 0.0000 34310.7007 -155817.1826 297.0304 -190127.8834 -155716.1303 298.8053 -29.5710 -0.0094 563246.6727 1.3653 1.4156 PRESSURE: 1438000 -43.3045 -4.49351 36.2931 -4.49235 -30.403 -185.258 36.2944 -185.257 -86.7568 GPRESSURE: 1438000 -26.0975 63.5023 107.597 22.0605 -18.5336 -144.991 49.5989 -191.763 -27.4755 PRESSAVG: 1438000 12.7545 -13.4056 10.318 -13.4056 1.00149 -34.3045 10.318 -34.3045 -5.95018 GPRESSAVG: 1438000 12.7729 -13.4214 10.5638 -13.3022 0.851568 -34.3382 10.2754 -34.6533 -5.98517 TIMING: 1438000 CPU: 3779.54, 0.00258964/step Wall: 3779.54, 0.00258964/step, 6.15902 hours remaining, 209.230469 MB of memory in use. ENERGY: 1438000 610.0138 1919.9889 1845.7554 108.1545 -213080.2918 18128.2550 0.0000 0.0000 34702.0123 -155766.1120 300.4180 -190468.1243 -155673.8506 299.1185 -53.4881 -24.0355 560900.4766 2.6019 2.5464 PRESSURE: 1439000 -176.599 -112.923 -45.1661 -112.924 -104.204 0.808855 -45.1666 0.809408 -152.36 GPRESSURE: 1439000 -173.962 -103.594 -155.253 -112.546 -49.1507 39.6654 15.6748 -27.1315 -103.471 PRESSAVG: 1439000 -23.2173 1.69645 -8.982 1.6965 -11.8175 22.1782 -8.98203 22.1783 26.0574 GPRESSAVG: 1439000 -23.4113 1.28198 -9.24054 2.0234 -11.6903 22.1562 -8.5451 22.748 26.0254 TIMING: 1439000 CPU: 3782.13, 0.00258736/step Wall: 3782.13, 0.00258736/step, 6.15288 hours remaining, 209.230469 MB of memory in use. ENERGY: 1439000 635.1543 1889.6097 1848.2012 105.0328 -212727.1757 18027.8499 0.0000 0.0000 34648.1563 -155573.1715 299.9518 -190221.3278 -155473.3912 299.0447 -144.3879 -108.8611 562732.9829 -2.9925 -3.0254 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1440000 WRITING COORDINATES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1440000 252.138 15.9639 230.709 15.9634 -87.6447 100.81 230.708 100.81 198.057 GPRESSURE: 1440000 314.387 -7.46282 216.453 46.804 -88.3373 171.5 306.992 59.0133 231.414 PRESSAVG: 1440000 -0.461393 56.9735 15.0753 56.9735 -14.2192 19.3397 15.0752 19.3397 1.3158 GPRESSAVG: 1440000 -0.564992 57.5096 15.07 56.4551 -14.0552 19.197 14.5892 19.244 1.22134 TIMING: 1440000 CPU: 3784.74, 0.00260586/step Wall: 3784.74, 0.00260586/step, 6.19615 hours remaining, 209.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440000 619.3080 1915.8568 1864.9880 95.2726 -213157.4447 18343.5627 0.0000 0.0000 34556.4233 -155762.0332 299.1576 -190318.4565 -155666.3052 299.7434 120.8501 152.4877 561211.2072 -4.4549 -4.4663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1440000 LDB: ============= START OF LOAD BALANCING ============== 3788.88 LDB: ============== END OF LOAD BALANCING =============== 3788.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3788.88 LDB: ============= START OF LOAD BALANCING ============== 3789.14 LDB: Largest compute 5797 load 0.025942 is 21.6% of average load 0.120242 LDB: Average compute 0.001371 is 1.1% of average load 0.120242 LDB: TIME 3789.15 LOAD: AVG 0.120242 MAX 0.166587 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.105 MB LDB: TIME 3789.15 LOAD: AVG 0.120242 MAX 0.166587 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: TIME 3789.15 LOAD: AVG 0.120242 MAX 0.166587 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: ============== END OF LOAD BALANCING =============== 3789.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3789.15 PRESSURE: 1441000 -62.2579 113.206 -35.2161 113.205 -269.149 -51.9201 -35.2165 -51.9219 -357.886 GPRESSURE: 1441000 -79.9381 115.951 -21.6178 116.348 -205.937 -52.0058 -39.4904 -61.477 -302.656 PRESSAVG: 1441000 0.232457 -9.43861 -14.7791 -9.43862 -15.5895 -28.693 -14.779 -28.693 26.0491 GPRESSAVG: 1441000 0.246935 -10.6042 -14.7621 -8.78851 -15.6373 -28.5588 -14.9945 -28.8759 25.9235 TIMING: 1441000 CPU: 3787.35, 0.00261206/step Wall: 3787.35, 0.00261206/step, 6.21016 hours remaining, 207.546875 MB of memory in use. ENERGY: 1441000 650.5410 1853.9350 1911.2985 108.6005 -212697.4483 17791.0450 0.0000 0.0000 34668.3409 -155713.6875 300.1265 -190382.0283 -155620.4900 298.8524 -229.7644 -196.1772 562701.0447 3.5640 3.5110 PRESSURE: 1442000 -102.782 -47.5484 -19.2414 -47.5482 -57.8642 123.773 -19.2408 123.773 -141.33 GPRESSURE: 1442000 -85.5324 -51.9237 -64.2626 -51.627 -17.9679 68.9791 -1.24066 131.037 -87.2697 PRESSAVG: 1442000 -31.2077 10.815 -6.5962 10.815 12.2647 -6.54545 -6.59619 -6.54545 12.8364 GPRESSAVG: 1442000 -31.0684 11.4054 -6.46035 10.3696 12.2013 -7.02549 -6.44868 -6.09391 13.057 TIMING: 1442000 CPU: 3789.94, 0.00259509/step Wall: 3789.94, 0.00259509/step, 6.1691 hours remaining, 207.746094 MB of memory in use. ENERGY: 1442000 644.8985 1854.9815 1864.7789 105.5913 -212957.5025 18228.7481 0.0000 0.0000 34532.9316 -155725.5726 298.9542 -190258.5042 -155620.7658 299.2430 -100.6586 -63.5900 563270.7969 -2.0355 -1.9367 PRESSURE: 1443000 158.423 -41.8461 62.7472 -41.8455 32.5285 87.0575 62.7479 87.0575 173.312 GPRESSURE: 1443000 194.124 -11.4012 131.197 -42.7232 57.9592 178.058 -6.86249 -0.710385 224.875 PRESSAVG: 1443000 21.2698 16.4569 -1.01763 16.4569 -7.6653 -6.03678 -1.01765 -6.03677 -18.7147 GPRESSAVG: 1443000 21.0049 16.3578 -1.01618 16.3553 -7.60323 -5.54569 -1.19069 -6.15065 -18.7152 TIMING: 1443000 CPU: 3792.54, 0.00259984/step Wall: 3792.54, 0.00259984/step, 6.17968 hours remaining, 207.746094 MB of memory in use. ENERGY: 1443000 700.3699 1899.1985 1902.0346 116.6750 -213273.3570 18407.6675 0.0000 0.0000 34532.7636 -155714.6479 298.9528 -190247.4115 -155617.6081 299.7190 121.4210 158.9861 561600.9290 -1.7034 -1.7712 PRESSURE: 1444000 -147.357 -17.5895 -126.435 -17.5891 134.385 197.565 -126.436 197.566 227.615 GPRESSURE: 1444000 -82.2598 -36.6936 -123.009 -29.1948 187.777 189.829 -122.311 243.222 199.572 PRESSAVG: 1444000 -1.98346 24.9983 3.27775 24.9983 18.4481 13.3146 3.27779 13.3146 -7.60621 GPRESSAVG: 1444000 -2.18562 25.2757 3.33276 25.0133 18.4929 13.2605 3.7765 13.2322 -7.57988 TIMING: 1444000 CPU: 3795.13, 0.00259159/step Wall: 3795.13, 0.00259159/step, 6.15934 hours remaining, 207.746094 MB of memory in use. ENERGY: 1444000 633.1821 1851.3971 1902.0688 101.0954 -213321.2773 18354.3964 0.0000 0.0000 34514.4072 -155964.7302 298.7939 -190479.1374 -155859.4791 298.9684 71.5477 101.6966 562794.0557 2.9528 2.9091 LDB: ============= START OF LOAD BALANCING ============== 3799.28 LDB: ============== END OF LOAD BALANCING =============== 3799.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3799.28 LDB: ============= START OF LOAD BALANCING ============== 3799.54 LDB: Largest compute 5797 load 0.026065 is 21.7% of average load 0.120188 LDB: Average compute 0.001363 is 1.1% of average load 0.120188 LDB: TIME 3799.55 LOAD: AVG 0.120188 MAX 0.168478 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.574 MB LDB: TIME 3799.55 LOAD: AVG 0.120188 MAX 0.168478 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: TIME 3799.55 LOAD: AVG 0.120188 MAX 0.168478 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3799.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3799.55 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1445000 WRITING COORDINATES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1445000 -67.3874 -52.8141 18.4232 -52.8151 -78.2389 31.5853 18.4235 31.5845 -38.9641 GPRESSURE: 1445000 -102.537 -128.378 -26.9537 13.9891 -38.3053 43.592 29.8372 -66.4618 65.2279 PRESSAVG: 1445000 5.0664 -2.8506 -5.22025 -2.85061 3.77892 24.1923 -5.22027 24.1923 6.68056 GPRESSAVG: 1445000 5.20273 -2.87024 -4.87894 -2.66931 3.8211 24.1022 -5.81676 24.0567 6.32163 TIMING: 1445000 CPU: 3797.95, 0.00281113/step Wall: 3797.95, 0.00281113/step, 6.68035 hours remaining, 207.210938 MB of memory in use. ENERGY: 1445000 633.2218 1835.2267 1862.8937 102.5014 -212917.7692 18021.9206 0.0000 0.0000 34630.0061 -155831.9988 299.7946 -190462.0049 -155742.5012 299.0745 -61.5301 -25.2047 560971.3566 5.1753 5.1152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1445000 WRITING VELOCITIES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1446000 -133.572 -106.758 -134.278 -106.758 5.04777 7.62883 -134.277 7.62721 -15.2435 GPRESSURE: 1446000 -96.4419 -72.5044 -115.966 -110.734 32.3218 17.5619 -120.493 -48.882 0.806973 PRESSAVG: 1446000 2.75867 9.4978 -30.4 9.4978 -18.0884 -17.4646 -30.4 -17.4646 5.34531 GPRESSAVG: 1446000 2.61991 9.91203 -30.4546 9.15897 -18.2564 -17.5309 -30.3326 -17.207 5.51402 TIMING: 1446000 CPU: 3800.55, 0.0026083/step Wall: 3800.55, 0.0026083/step, 6.19762 hours remaining, 207.210938 MB of memory in use. ENERGY: 1446000 665.8022 1887.2423 1879.0933 112.1258 -213168.4168 18241.5277 0.0000 0.0000 34680.5307 -155702.0947 300.2320 -190382.6254 -155615.5929 298.9931 -47.9225 -21.1044 561402.6981 -3.3281 -3.3741 PRESSURE: 1447000 332.178 124.395 126.446 124.395 -196.402 -197.339 126.447 -197.338 -150.58 GPRESSURE: 1447000 358.953 102.459 138.283 142.303 -134.666 -161.893 12.3069 -142.781 -145.307 PRESSAVG: 1447000 -1.17635 35.0943 -12.5053 35.0943 -3.99578 3.48468 -12.5053 3.48464 7.199 GPRESSAVG: 1447000 -1.13855 34.6323 -12.5482 35.6476 -3.86747 3.82134 -12.7325 3.55329 7.36467 TIMING: 1447000 CPU: 3803.15, 0.00259495/step Wall: 3803.15, 0.00259495/step, 6.16516 hours remaining, 207.210938 MB of memory in use. ENERGY: 1447000 618.1497 1980.3817 1873.2636 96.7041 -212470.5607 17964.0191 0.0000 0.0000 34642.2644 -155295.7781 299.9007 -189938.0425 -155209.3636 299.8937 -4.9347 26.3268 561789.3870 0.6756 0.7862 PRESSURE: 1448000 -153.86 -32.4414 66.3631 -32.4419 -203.283 165.191 66.363 165.191 -109.846 GPRESSURE: 1448000 -90.1792 -153.182 5.55689 22.2286 -144.532 146.471 49.531 116.015 -123.543 PRESSAVG: 1448000 18.4182 28.1512 17.284 28.1512 -6.69196 -26.7027 17.284 -26.7026 -16.2618 GPRESSAVG: 1448000 18.5688 27.959 17.1476 28.2369 -6.62997 -27.0974 17.7772 -26.1629 -16.3449 TIMING: 1448000 CPU: 3805.74, 0.00259063/step Wall: 3805.74, 0.00259063/step, 6.15418 hours remaining, 207.210938 MB of memory in use. ENERGY: 1448000 716.5909 1890.0254 1853.6011 110.7794 -213040.1093 18155.1305 0.0000 0.0000 34497.3370 -155816.6450 298.6461 -190313.9820 -155727.4712 299.7136 -155.6629 -119.4183 562631.6043 -1.5119 -1.4687 LDB: ============= START OF LOAD BALANCING ============== 3809.88 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3809.88 LDB: =============== DONE WITH MIGRATION ================ 3809.88 LDB: ============= START OF LOAD BALANCING ============== 3810.14 LDB: Largest compute 5797 load 0.025057 is 20.8% of average load 0.120178 LDB: Average compute 0.001364 is 1.1% of average load 0.120178 LDB: TIME 3810.15 LOAD: AVG 0.120178 MAX 0.170347 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.234 MB LDB: TIME 3810.15 LOAD: AVG 0.120178 MAX 0.170347 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: TIME 3810.15 LOAD: AVG 0.120178 MAX 0.170347 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3810.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3810.15 PRESSURE: 1449000 -20.2622 -47.3774 -133.392 -47.3773 -103.867 -5.34381 -133.392 -5.34305 -108.438 GPRESSURE: 1449000 36.2202 -199.889 -209.849 18.7179 -101.387 -29.7985 6.79494 53.6479 -61.2352 PRESSAVG: 1449000 24.282 -4.74111 19.0758 -4.74116 -7.06858 -8.22028 19.0758 -8.2203 -10.823 GPRESSAVG: 1449000 24.32 -4.85408 18.8454 -5.1136 -7.43837 -8.22166 19.0399 -8.19523 -10.6809 TIMING: 1449000 CPU: 3808.35, 0.00260703/step Wall: 3808.35, 0.00260703/step, 6.19242 hours remaining, 206.789062 MB of memory in use. ENERGY: 1449000 633.0950 1880.1845 1838.1428 109.9245 -213253.1884 18287.2909 0.0000 0.0000 34508.9486 -155995.6022 298.7466 -190504.5508 -155903.4482 298.7863 -77.5223 -42.1340 561544.0246 2.1301 2.0669 PRESSURE: 1450000 -192.943 -117.525 52.802 -117.525 -182.645 10.9647 52.8015 10.9651 -129.37 GPRESSURE: 1450000 -166.487 -157.618 92.9112 -91.6936 -137.81 80.7029 89.0106 3.23104 -85.2429 PRESSAVG: 1450000 9.09634 -14.89 -9.3898 -14.89 0.893636 2.93962 -9.38979 2.93964 -17.3485 GPRESSAVG: 1450000 8.63545 -14.7788 -9.60462 -15 1.36904 2.95316 -9.38041 2.36183 -17.3748 TIMING: 1450000 CPU: 3810.94, 0.0025964/step Wall: 3810.94, 0.0025964/step, 6.16645 hours remaining, 206.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450000 665.1532 1865.3750 1847.6352 114.2392 -212554.9223 17933.6520 0.0000 0.0000 34644.4093 -155484.4585 299.9193 -190128.8678 -155391.7912 299.2664 -168.3196 -129.8467 562351.2822 -2.4528 -2.4568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1450000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1450000 WRITING COORDINATES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1451000 29.7044 -36.2595 -97.9932 -36.2591 -191.619 4.11242 -97.9937 4.11259 -160.57 GPRESSURE: 1451000 52.7157 -17.4578 -149.36 -60.4687 -203.187 10.5776 -102.413 50.8545 -69.5934 PRESSAVG: 1451000 8.00328 -17.9341 9.92711 -17.9341 -13.9163 30.2817 9.92714 30.2817 -1.06035 GPRESSAVG: 1451000 8.54585 -17.7733 10.0584 -17.8559 -14.0115 30.2087 9.63171 30.0308 -1.22767 TIMING: 1451000 CPU: 3813.6, 0.00265816/step Wall: 3813.6, 0.00265816/step, 6.3124 hours remaining, 206.789062 MB of memory in use. ENERGY: 1451000 610.6585 1902.3648 1821.2937 106.5368 -212590.9917 18004.1748 0.0000 0.0000 34543.3264 -155602.6367 299.0442 -190145.9631 -155510.8655 299.4539 -107.4950 -73.3550 562439.3718 -2.3245 -2.2311 PRESSURE: 1452000 -238.381 -134.786 -114.666 -134.786 -152.192 37.3043 -114.666 37.3035 -206.849 GPRESSURE: 1452000 -223.584 -55.4095 -126.357 -234.733 -118.968 -16.4934 -125.528 20.216 -152.854 PRESSAVG: 1452000 -6.95913 -3.10051 -8.24699 -3.10052 6.76601 31.8999 -8.24702 31.8999 3.01932 GPRESSAVG: 1452000 -6.80179 -2.79751 -7.94829 -3.21031 6.64283 32.0456 -8.1347 32.0113 2.94912 TIMING: 1452000 CPU: 3816.19, 0.00259197/step Wall: 3816.19, 0.00259197/step, 6.15448 hours remaining, 206.789062 MB of memory in use. ENERGY: 1452000 665.1657 1930.2487 1851.3122 104.8640 -212523.5942 17645.1637 0.0000 0.0000 34811.5723 -155515.2676 301.3665 -190326.8399 -155411.6346 299.4112 -199.1407 -165.1351 562212.3321 0.9421 0.9301 LDB: ============= START OF LOAD BALANCING ============== 3820.34 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3820.34 LDB: =============== DONE WITH MIGRATION ================ 3820.34 LDB: ============= START OF LOAD BALANCING ============== 3820.6 LDB: Largest compute 5797 load 0.024565 is 20.4% of average load 0.120144 LDB: Average compute 0.001360 is 1.1% of average load 0.120144 LDB: TIME 3820.6 LOAD: AVG 0.120144 MAX 0.170681 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 3820.6 LOAD: AVG 0.120144 MAX 0.170681 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: TIME 3820.6 LOAD: AVG 0.120144 MAX 0.170681 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3820.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3820.61 PRESSURE: 1453000 -148.053 -117.242 124.669 -117.243 -189.082 75.2855 124.668 75.2863 43.0522 GPRESSURE: 1453000 -97.4999 -53.8993 153.324 -99.315 -143.928 14.8815 118.062 77.1769 48.5178 PRESSAVG: 1453000 3.56873 -16.3138 -16.849 -16.3138 17.8786 12.5737 -16.849 12.5737 -1.216 GPRESSAVG: 1453000 3.21899 -16.2841 -16.3686 -16.5454 18.1054 12.5386 -16.8343 12.7452 -1.08096 TIMING: 1453000 CPU: 3818.8, 0.00260777/step Wall: 3818.8, 0.00260777/step, 6.19129 hours remaining, 207.945312 MB of memory in use. ENERGY: 1453000 656.5597 1909.9485 1846.2964 100.9416 -212536.8120 17832.6206 0.0000 0.0000 34801.2342 -155389.2110 301.2770 -190190.4452 -155299.7588 300.0241 -98.0274 -64.3035 561986.0971 6.7438 6.7478 PRESSURE: 1454000 -32.4017 65.1315 92.4186 65.1316 105.545 350.469 92.4182 350.47 -130.504 GPRESSURE: 1454000 69.4755 43.8632 103.529 0.512471 95.5552 355.849 20.8439 282.661 -120.539 PRESSAVG: 1454000 -44.0894 6.57064 14.502 6.57066 32.8387 18.1669 14.502 18.167 -2.06307 GPRESSAVG: 1454000 -43.6704 6.87966 13.7948 6.68957 32.7275 18.6351 14.3032 17.6391 -2.25428 TIMING: 1454000 CPU: 3821.4, 0.0025997/step Wall: 3821.4, 0.0025997/step, 6.17141 hours remaining, 207.945312 MB of memory in use. ENERGY: 1454000 632.5458 1870.9741 1856.9123 110.0331 -212925.5405 18201.9677 0.0000 0.0000 34640.7159 -155612.3915 299.8873 -190253.1075 -155517.9383 300.1707 -19.1202 14.8306 561945.1394 -4.4379 -4.3991 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1455000 WRITING COORDINATES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1455000 -83.993 -157.076 -13.3063 -157.076 175.335 82.6617 -13.3063 82.6617 73.4455 GPRESSURE: 1455000 -23.3888 -207.569 36.063 -140.283 184.995 45.5231 -79.4465 100.006 81.3891 PRESSAVG: 1455000 -1.29856 0.453347 7.47404 0.453341 11.4218 42.8992 7.47404 42.8992 -35.648 GPRESSAVG: 1455000 -1.54891 0.318269 8.01448 0.519274 11.2946 42.8577 7.49135 43.3579 -35.2148 TIMING: 1455000 CPU: 3824.01, 0.00260696/step Wall: 3824.01, 0.00260696/step, 6.1879 hours remaining, 207.945312 MB of memory in use. ENERGY: 1455000 597.2747 1892.8455 1823.6945 100.7422 -212846.0616 18190.7772 0.0000 0.0000 34759.3245 -155481.4031 300.9141 -190240.7276 -155390.4815 299.4142 54.9292 80.9984 561875.5233 -8.5083 -8.4897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1455000 PRESSURE: 1456000 -337.583 31.7415 57.7603 31.7425 -211.624 72.4393 57.7598 72.4388 -261.518 GPRESSURE: 1456000 -292.139 -57.5986 39.6562 114.721 -181.188 184.737 68.6275 -30.8219 -250.557 PRESSAVG: 1456000 6.75216 32.2874 42.0867 32.2875 1.63977 7.32312 42.0868 7.32309 -4.59933 GPRESSAVG: 1456000 6.5218 32.1634 41.3908 32.2431 1.97553 7.4127 42.1326 7.38099 -4.72799 TIMING: 1456000 CPU: 3826.6, 0.00259402/step Wall: 3826.6, 0.00259402/step, 6.15648 hours remaining, 207.945312 MB of memory in use. ENERGY: 1456000 673.8357 1816.4819 1893.5413 103.7055 -211793.2759 17651.1842 0.0000 0.0000 34662.8025 -154991.7248 300.0785 -189654.5273 -154904.2076 299.7597 -270.2416 -241.2945 563740.1055 1.2642 1.2564 LDB: ============= START OF LOAD BALANCING ============== 3830.74 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3830.74 LDB: =============== DONE WITH MIGRATION ================ 3830.75 LDB: ============= START OF LOAD BALANCING ============== 3831.01 LDB: Largest compute 5787 load 0.022963 is 19.1% of average load 0.120169 LDB: Average compute 0.001356 is 1.1% of average load 0.120169 LDB: TIME 3831.01 LOAD: AVG 0.120169 MAX 0.168801 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 3831.01 LOAD: AVG 0.120169 MAX 0.168801 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: TIME 3831.01 LOAD: AVG 0.120169 MAX 0.168801 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: ============== END OF LOAD BALANCING =============== 3831.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3831.02 PRESSURE: 1457000 60.8602 186.995 -91.5001 186.995 -112.267 -101.123 -91.5008 -101.123 -182.082 GPRESSURE: 1457000 27.4813 159.294 -144.909 113.476 -24.8135 -55.94 -64.2795 -123.028 -136.216 PRESSAVG: 1457000 24.8734 7.38691 -7.01378 7.38687 14.6987 5.44091 -7.01376 5.44088 -38.808 GPRESSAVG: 1457000 24.6539 7.3112 -6.35287 7.40552 14.9085 5.71328 -7.49544 5.19919 -39.0347 TIMING: 1457000 CPU: 3829.21, 0.00261146/step Wall: 3829.21, 0.00261146/step, 6.19714 hours remaining, 208.203125 MB of memory in use. ENERGY: 1457000 633.3883 1900.9718 1857.7729 120.2955 -212265.6829 18029.6846 0.0000 0.0000 34557.1921 -155166.3777 299.1643 -189723.5698 -155071.6753 301.2866 -77.8295 -44.5161 563745.4984 0.2547 0.1759 PRESSURE: 1458000 -79.6184 64.9578 107.049 64.9572 -106.222 91.1961 107.048 91.1959 -251.379 GPRESSURE: 1458000 -88.3591 -44.7441 98.9205 -37.265 -69.2485 118.549 114.971 115.108 -191.211 PRESSAVG: 1458000 -11.835 -11.1931 -20.3168 -11.1931 14.5386 -0.811462 -20.3168 -0.811463 12.7044 GPRESSAVG: 1458000 -11.7878 -11.4114 -20.534 -10.9301 14.6062 -0.666945 -19.9539 -0.854273 12.8332 TIMING: 1458000 CPU: 3831.81, 0.00259287/step Wall: 3831.81, 0.00259287/step, 6.1523 hours remaining, 208.203125 MB of memory in use. ENERGY: 1458000 627.3177 1886.0304 1845.3162 97.8640 -212679.0085 18098.6465 0.0000 0.0000 34534.0239 -155589.8098 298.9637 -190123.8337 -155503.7984 299.8778 -145.7396 -116.2729 564991.8216 5.1360 5.2172 PRESSURE: 1459000 -136.197 170.243 38.3265 170.242 -143.692 59.5478 38.326 59.548 79.2514 GPRESSURE: 1459000 -42.631 159.18 112.939 131.307 -139.52 28.0022 -2.52635 29.5819 76.8757 PRESSAVG: 1459000 19.1108 15.6672 9.34822 15.6672 -15.2989 -3.36707 9.34825 -3.36709 14.178 GPRESSAVG: 1459000 19.2789 15.9391 9.21899 15.6736 -15.2522 -3.59353 9.39002 -2.97598 14.1222 TIMING: 1459000 CPU: 3834.4, 0.00258921/step Wall: 3834.4, 0.00258921/step, 6.14289 hours remaining, 208.203125 MB of memory in use. ENERGY: 1459000 623.2037 1812.5267 1833.1340 96.5622 -212894.3190 17991.7597 0.0000 0.0000 34569.3805 -155967.7522 299.2698 -190537.1326 -155868.3687 299.2922 -66.8793 -35.0918 560669.0231 5.9966 6.0496 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1460000 WRITING COORDINATES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1460000 -49.5334 -149.059 77.0105 -149.058 -47.727 -58.0698 77.0097 -58.0695 189.408 GPRESSURE: 1460000 -22.2436 -110.301 123.625 -136.546 -26.0515 -49.4993 -35.6687 -73.3295 240.842 PRESSAVG: 1460000 -9.34499 -22.6204 8.95339 -22.6204 -7.22353 19.2131 8.9534 19.213 13.6398 GPRESSAVG: 1460000 -9.33841 -22.2937 9.26318 -22.9256 -7.18527 19.4191 8.67576 19.2206 13.4804 TIMING: 1460000 CPU: 3837.01, 0.00261657/step Wall: 3837.01, 0.00261657/step, 6.20707 hours remaining, 208.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460000 626.1140 1842.5197 1826.3393 98.2402 -212975.0751 18316.7118 0.0000 0.0000 34341.4245 -155923.7257 297.2964 -190265.1502 -155831.1212 298.4877 30.7159 64.1822 560946.3499 -0.9763 -1.0144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1460000 LDB: ============= START OF LOAD BALANCING ============== 3841.16 LDB: ============== END OF LOAD BALANCING =============== 3841.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3841.16 LDB: ============= START OF LOAD BALANCING ============== 3841.42 LDB: Largest compute 5797 load 0.024838 is 20.7% of average load 0.120054 LDB: Average compute 0.001364 is 1.1% of average load 0.120054 LDB: TIME 3841.42 LOAD: AVG 0.120054 MAX 0.168625 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.234 MB LDB: TIME 3841.42 LOAD: AVG 0.120054 MAX 0.168625 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: TIME 3841.42 LOAD: AVG 0.120054 MAX 0.168625 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: ============== END OF LOAD BALANCING =============== 3841.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3841.43 PRESSURE: 1461000 21.2634 9.20436 23.8029 9.20405 368.837 -11.4983 23.8013 -11.4975 -136.864 GPRESSURE: 1461000 47.2983 27.8111 34.3093 61.6309 434.23 80.4267 18.9663 -104.772 -133.418 PRESSAVG: 1461000 -15.7977 9.00218 19.5287 9.00218 14.348 25.2582 19.5287 25.2582 16.0922 GPRESSAVG: 1461000 -15.9073 8.80215 19.0627 9.62104 14.3265 24.7459 19.7396 25.0526 16.1186 TIMING: 1461000 CPU: 3839.62, 0.0026116/step Wall: 3839.62, 0.0026116/step, 6.19458 hours remaining, 207.945312 MB of memory in use. ENERGY: 1461000 658.4983 1876.3879 1833.5562 97.3044 -213412.8787 18510.4239 0.0000 0.0000 34767.2578 -155669.4502 300.9828 -190436.7080 -155574.9218 299.2610 84.4119 116.0368 560436.2410 4.8808 4.8459 PRESSURE: 1462000 -196.089 -10.2297 1.05145 -10.2296 72.0568 -45.1534 1.05088 -45.1541 -141.547 GPRESSURE: 1462000 -193.923 -9.22104 -60.4226 -0.465505 104.855 -22.7556 69.2303 -0.948912 -75.1062 PRESSAVG: 1462000 26.7023 6.57255 6.3805 6.57256 12.1071 -10.9554 6.3805 -10.9554 -42.7287 GPRESSAVG: 1462000 26.3656 6.39164 5.94278 6.56895 11.9938 -10.4243 6.37468 -10.9968 -42.6562 TIMING: 1462000 CPU: 3842.22, 0.00259747/step Wall: 3842.22, 0.00259747/step, 6.16034 hours remaining, 208.148438 MB of memory in use. ENERGY: 1462000 682.7640 1925.8656 1856.7681 119.2067 -212911.8664 17993.6326 0.0000 0.0000 34737.6698 -155595.9596 300.7267 -190333.6293 -155497.8170 299.3880 -88.5264 -54.7247 561515.0045 -1.3064 -1.4323 PRESSURE: 1463000 -99.8257 165.103 -72.0153 165.103 -101.86 -105.073 -72.0152 -105.072 -225.776 GPRESSURE: 1463000 -88.1095 102.759 -106.327 99.2865 -51.4031 -83.0009 -57.6041 -160.098 -199.943 PRESSAVG: 1463000 -28.5767 22.4677 2.27106 22.4677 -9.91863 -15.0368 2.27105 -15.0368 45.9033 GPRESSAVG: 1463000 -28.3602 22.6256 2.64654 22.3067 -10.204 -15.1106 2.10248 -14.9273 45.8299 TIMING: 1463000 CPU: 3844.81, 0.00259262/step Wall: 3844.81, 0.00259262/step, 6.14812 hours remaining, 208.148438 MB of memory in use. ENERGY: 1463000 665.5110 1825.1376 1872.8836 118.2691 -213028.4330 18216.7371 0.0000 0.0000 34638.4003 -155691.4943 299.8673 -190329.8946 -155594.0878 299.2196 -142.4872 -113.1518 563109.5613 2.4693 2.4219 PRESSURE: 1464000 -161.817 -157.933 57.3227 -157.934 -129.784 -99.947 57.3229 -99.9473 -271.545 GPRESSURE: 1464000 -143.735 -152.691 66.4686 -107.106 -78.315 -72.7885 3.55795 -100.051 -242.805 PRESSAVG: 1464000 -3.86224 -15.2028 -5.00212 -15.2028 1.07594 -6.95897 -5.00214 -6.95899 -1.23997 GPRESSAVG: 1464000 -3.94659 -15.2188 -4.82868 -15.157 1.00859 -6.99777 -5.03533 -6.82518 -1.25152 TIMING: 1464000 CPU: 3847.41, 0.00259778/step Wall: 3847.41, 0.00259778/step, 6.15964 hours remaining, 208.148438 MB of memory in use. ENERGY: 1464000 644.0752 1891.6642 1854.5433 104.6131 -212683.6406 18043.1299 0.0000 0.0000 34710.5370 -155435.0779 300.4918 -190145.6149 -155341.3005 299.3895 -187.7153 -154.9519 564374.0594 -1.3421 -1.3965 LDB: ============= START OF LOAD BALANCING ============== 3851.55 LDB: ============== END OF LOAD BALANCING =============== 3851.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3851.55 LDB: ============= START OF LOAD BALANCING ============== 3851.82 LDB: Largest compute 5797 load 0.024265 is 20.2% of average load 0.120083 LDB: Average compute 0.001360 is 1.1% of average load 0.120083 LDB: TIME 3851.82 LOAD: AVG 0.120083 MAX 0.16736 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.227 MB LDB: TIME 3851.82 LOAD: AVG 0.120083 MAX 0.16736 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.43 MB LDB: TIME 3851.82 LOAD: AVG 0.120083 MAX 0.16736 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3851.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3851.83 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1465000 WRITING COORDINATES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1465000 -56.9427 -64.0431 -113.227 -64.0414 -114.087 -26.6417 -113.227 -26.6431 -32.4529 GPRESSURE: 1465000 -66.7374 -141.721 -210.355 -88.5845 -98.5033 -35.0665 -87.2346 -71.7271 61.3886 PRESSAVG: 1465000 10.3331 -7.88047 11.3628 -7.88045 9.49715 8.63798 11.3628 8.63804 -14.743 GPRESSAVG: 1465000 10.3545 -7.95135 10.6172 -8.03719 9.63301 8.87748 11.4806 7.8409 -14.9473 TIMING: 1465000 CPU: 3850.12, 0.00270685/step Wall: 3850.12, 0.00270685/step, 6.4175 hours remaining, 207.808594 MB of memory in use. ENERGY: 1465000 635.8066 1852.5967 1850.8439 99.6420 -212938.4622 18082.5903 0.0000 0.0000 34739.3670 -155677.6157 300.7414 -190416.9827 -155579.2475 299.9320 -67.8276 -34.6174 560478.2080 1.6958 1.6801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1465000 WRITING VELOCITIES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1466000 -320.58 -118.884 -62.651 -118.884 -113.592 -57.6123 -62.6528 -57.6118 -101.031 GPRESSURE: 1466000 -252.241 -127.235 -109.514 -98.5415 -119.314 -115.949 -5.59089 -63.6739 -69.3978 PRESSAVG: 1466000 2.04693 -26.6612 11.1884 -26.6613 -2.41364 17.9496 11.1884 17.9496 3.09601 GPRESSAVG: 1466000 1.98976 -26.9787 11.4464 -26.6604 -2.47295 17.9207 11.2038 18.0733 3.37153 TIMING: 1466000 CPU: 3852.72, 0.00260621/step Wall: 3852.72, 0.00260621/step, 6.17816 hours remaining, 207.808594 MB of memory in use. ENERGY: 1466000 615.4006 1886.3103 1848.5831 95.3782 -212427.4197 17742.2379 0.0000 0.0000 34461.1354 -155778.3742 298.3327 -190239.5096 -155689.1251 298.3360 -178.4009 -146.9845 562367.1043 0.9098 0.9628 PRESSURE: 1467000 6.22256 -135.032 -39.4783 -135.032 -130.489 -56.3549 -39.479 -56.3544 30.9441 GPRESSURE: 1467000 8.80872 -130.082 -20.9827 -116.068 -26.4451 -92.9201 25.9684 -38.5995 15.0646 PRESSAVG: 1467000 -8.88791 -9.81805 22.4163 -9.81805 -10.8522 -38.4874 22.4163 -38.4874 13.5169 GPRESSAVG: 1467000 -8.80317 -9.67026 22.5707 -9.84206 -10.764 -38.7302 22.7063 -38.3258 13.6363 TIMING: 1467000 CPU: 3855.32, 0.00259944/step Wall: 3855.32, 0.00259944/step, 6.16139 hours remaining, 207.808594 MB of memory in use. ENERGY: 1467000 633.5015 1866.9359 1823.8791 111.9090 -213205.7618 18194.2834 0.0000 0.0000 34452.5296 -156122.7233 298.2582 -190575.2529 -156027.5960 298.1043 -31.1076 -0.8573 561082.2785 -2.0744 -1.9769 PRESSURE: 1468000 -22.2968 39.5147 -114.396 39.5144 -75.7634 54.0108 -114.398 54.0096 0.767827 GPRESSURE: 1468000 -25.9214 85.9821 -196.772 25.6683 -32.4872 16.0927 -67.5872 102.281 63.721 PRESSAVG: 1468000 -51.6346 -40.5394 -11.7453 -40.5394 3.36382 7.00212 -11.7453 7.00207 43.2942 GPRESSAVG: 1468000 -51.3718 -40.6945 -11.6038 -40.3782 3.29063 7.10723 -11.9724 6.86561 43.432 TIMING: 1468000 CPU: 3857.93, 0.00260226/step Wall: 3857.93, 0.00260226/step, 6.16735 hours remaining, 207.808594 MB of memory in use. ENERGY: 1468000 646.4179 1851.9066 1859.3263 105.2855 -213259.2093 18288.3417 0.0000 0.0000 34405.1917 -156102.7395 297.8484 -190507.9312 -156005.7849 298.3120 -32.4308 1.7708 562395.3981 -1.6589 -1.5497 LDB: ============= START OF LOAD BALANCING ============== 3862.07 LDB: ============== END OF LOAD BALANCING =============== 3862.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3862.07 LDB: ============= START OF LOAD BALANCING ============== 3862.33 LDB: Largest compute 5787 load 0.024245 is 20.2% of average load 0.120212 LDB: Average compute 0.001367 is 1.1% of average load 0.120212 LDB: TIME 3862.33 LOAD: AVG 0.120212 MAX 0.168488 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.828 MB LDB: TIME 3862.34 LOAD: AVG 0.120212 MAX 0.168488 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.828 MB LDB: TIME 3862.34 LOAD: AVG 0.120212 MAX 0.168488 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3862.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3862.34 PRESSURE: 1469000 289.513 47.8467 -52.7663 47.8473 -131.531 -113.302 -52.7672 -113.302 137.034 GPRESSURE: 1469000 301.385 6.14854 -85.8406 91.0235 -72.9097 -104.181 -34.6577 -139.713 158.088 PRESSAVG: 1469000 6.2358 10.8228 5.55973 10.8228 -5.46341 -25.6981 5.55977 -25.6982 5.65811 GPRESSAVG: 1469000 6.19157 10.4737 5.52803 11.1876 -5.15805 -25.4839 5.93565 -25.4792 5.46773 TIMING: 1469000 CPU: 3860.54, 0.00261121/step Wall: 3860.54, 0.00261121/step, 6.18784 hours remaining, 206.644531 MB of memory in use. ENERGY: 1469000 641.4735 1886.0578 1845.8342 114.2563 -213184.0235 18192.7427 0.0000 0.0000 34499.0331 -156004.6258 298.6608 -190503.6590 -155904.8371 298.4833 98.3388 128.8546 560573.4423 2.1435 2.1671 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1470000 WRITING COORDINATES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1470000 212.426 -14.504 -155.037 -14.5032 333.734 239.777 -155.037 239.776 0.956269 GPRESSURE: 1470000 282.379 -15.5363 -160.15 -7.11072 317.406 195.055 -115.997 267.882 52.059 PRESSAVG: 1470000 -14.1779 20.3695 -14.808 20.3695 30.4066 -3.91809 -14.808 -3.91809 -30.8074 GPRESSAVG: 1470000 -14.0055 21.001 -14.5673 19.447 30.0192 -3.86173 -15.1235 -4.31708 -30.7553 TIMING: 1470000 CPU: 3863.15, 0.00260847/step Wall: 3863.15, 0.00260847/step, 6.18062 hours remaining, 208.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470000 673.2183 1871.2184 1844.5884 97.6722 -213508.1646 18477.4718 0.0000 0.0000 34624.7757 -155919.2198 299.7493 -190543.9955 -155818.1876 298.5777 182.3721 217.2812 560625.3727 -4.8595 -4.9139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1470000 WRITING VELOCITIES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1471000 -258.036 29.4094 -143.598 29.4081 -180.369 -41.1212 -143.598 -41.1217 -147.413 GPRESSURE: 1471000 -213.825 5.81763 -137.345 44.7492 -121.1 -49.1911 -130.211 -20.8252 -155.732 PRESSAVG: 1471000 -7.89264 -6.74229 1.13873 -6.74233 47.8452 -4.04668 1.13875 -4.04666 -43.4612 GPRESSAVG: 1471000 -7.71887 -7.09148 0.624931 -6.0407 47.5199 -4.72732 1.35054 -3.23542 -43.29 TIMING: 1471000 CPU: 3865.75, 0.00260851/step Wall: 3865.75, 0.00260851/step, 6.18 hours remaining, 208.218750 MB of memory in use. ENERGY: 1471000 671.6035 1936.8336 1840.7799 113.5799 -212905.0345 17937.0288 0.0000 0.0000 34359.3253 -156045.8836 297.4513 -190405.2089 -155952.1110 299.1203 -195.2725 -163.5522 561521.5956 -1.1695 -1.1630 PRESSURE: 1472000 -7.54485 117.053 -120.316 117.053 73.0194 -75.9807 -120.316 -75.9817 -55.6967 GPRESSURE: 1472000 98.3052 136.022 -74.0165 196.915 54.3313 -139.224 -210.087 -24.0765 -50.3275 PRESSAVG: 1472000 14.1653 -14.6948 -16.2147 -14.6948 1.96854 -6.78906 -16.2147 -6.78907 6.18505 GPRESSAVG: 1472000 14.3744 -14.281 -15.9895 -14.6886 1.82215 -6.3585 -16.5006 -7.09085 6.08475 TIMING: 1472000 CPU: 3868.35, 0.00259791/step Wall: 3868.35, 0.00259791/step, 6.15417 hours remaining, 208.218750 MB of memory in use. ENERGY: 1472000 646.7998 1840.6523 1842.1264 110.4527 -213200.7312 18217.1215 0.0000 0.0000 34527.3080 -156016.2705 298.9056 -190543.5785 -155920.2375 298.6250 3.2593 34.1030 561902.7654 7.4396 7.4271 LDB: ============= START OF LOAD BALANCING ============== 3872.5 LDB: ============== END OF LOAD BALANCING =============== 3872.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3872.5 LDB: ============= START OF LOAD BALANCING ============== 3872.76 LDB: Largest compute 5787 load 0.025061 is 20.9% of average load 0.120153 LDB: Average compute 0.001362 is 1.1% of average load 0.120153 LDB: TIME 3872.76 LOAD: AVG 0.120153 MAX 0.173175 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.98 MB LDB: TIME 3872.76 LOAD: AVG 0.120153 MAX 0.173175 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: TIME 3872.76 LOAD: AVG 0.120153 MAX 0.173175 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: ============== END OF LOAD BALANCING =============== 3872.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3872.77 PRESSURE: 1473000 -15.9503 12.9074 -76.2195 12.9087 -1.80555 -155.961 -76.2191 -155.961 -188.123 GPRESSURE: 1473000 50.6987 51.2989 -70.7848 -2.2866 22.8324 -187.69 -100.137 -171.866 -182.992 PRESSAVG: 1473000 0.340963 -2.14856 -31.2036 -2.14855 22.4604 -10.609 -31.2036 -10.609 -21.7232 GPRESSAVG: 1473000 0.214463 -1.93383 -31.0859 -2.09773 22.5572 -10.8785 -31.2065 -10.5095 -21.9689 TIMING: 1473000 CPU: 3870.97, 0.00261367/step Wall: 3870.97, 0.00261367/step, 6.19078 hours remaining, 209.238281 MB of memory in use. ENERGY: 1473000 641.6692 1889.5795 1857.9873 111.9263 -213314.8745 18314.4382 0.0000 0.0000 34503.3602 -155995.9138 298.6982 -190499.2740 -155898.6533 298.6042 -68.6263 -36.4871 561724.5574 0.3594 0.2676 PRESSURE: 1474000 -201.449 35.6953 36.4685 35.6955 -52.7753 -115.122 36.4684 -115.121 293.615 GPRESSURE: 1474000 -113.063 101.371 -94.1818 -26.9236 -47.4674 -190.602 91.0376 -109.749 292.102 PRESSAVG: 1474000 -3.70968 -6.15852 -4.00732 -6.15854 16.2516 -5.76927 -4.00736 -5.76924 -18.9536 GPRESSAVG: 1474000 -3.62069 -6.46565 -4.22625 -5.97244 16.0603 -5.89634 -3.5565 -5.65138 -18.8893 TIMING: 1474000 CPU: 3873.56, 0.0025938/step Wall: 3873.56, 0.0025938/step, 6.14298 hours remaining, 209.238281 MB of memory in use. ENERGY: 1474000 642.6026 1851.0230 1842.4748 109.5142 -213094.9821 18036.5858 0.0000 0.0000 34701.2891 -155911.4926 300.4117 -190612.7817 -155814.1607 298.4644 13.1303 43.8572 558894.3295 -2.1372 -2.1499 PRESSURE: 1475000 -26.3748 -228.249 -29.5605 -228.25 -206.797 173.884 -29.5606 173.883 -76.4727 GPRESSURE: 1475000 -3.24082 -214.163 -12.4121 -123.09 -170.619 211.652 -64.6247 106.226 -46.4703 PRESSAVG: 1475000 10.7524 5.74356 -4.34856 5.74358 1.58139 29.1391 -4.34851 29.1391 -27.8768 GPRESSAVG: 1475000 10.8614 5.8817 -4.41393 5.32654 1.44766 29.4001 -4.43236 28.9013 -27.8203 TIMING: 1475000 CPU: 3876.16, 0.00259911/step Wall: 3876.16, 0.00259911/step, 6.15483 hours remaining, 209.238281 MB of memory in use. ENERGY: 1475000 606.4309 1919.4012 1864.8033 120.3386 -212203.5779 17661.1324 0.0000 0.0000 34735.6583 -155295.8131 300.7093 -190031.4714 -155201.7507 299.3609 -103.2148 -73.4434 561837.5253 -5.1810 -5.1704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1475000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1475000 WRITING COORDINATES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1476000 193.587 0.630556 119.002 0.630488 290.318 -224.31 119.002 -224.31 273.22 GPRESSURE: 1476000 225.9 79.0805 72.3493 -90.8485 258.501 -215.351 128.849 -219.753 355.137 PRESSAVG: 1476000 -30.5459 14.6101 14.9934 14.6101 38.9449 6.66336 14.9935 6.66339 18.9267 GPRESSAVG: 1476000 -30.4732 15.2047 15.008 14.178 39.1189 6.6487 15.0299 6.33531 18.6836 TIMING: 1476000 CPU: 3878.94, 0.00277954/step Wall: 3878.94, 0.00277954/step, 6.58134 hours remaining, 209.238281 MB of memory in use. ENERGY: 1476000 636.8698 1902.2167 1835.0694 115.2204 -213244.8482 18541.4600 0.0000 0.0000 34742.6468 -155471.3650 300.7698 -190214.0119 -155377.8846 300.4384 252.3749 279.8459 560935.0585 9.1086 9.1098 LDB: ============= START OF LOAD BALANCING ============== 3883.08 LDB: ============== END OF LOAD BALANCING =============== 3883.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3883.08 LDB: ============= START OF LOAD BALANCING ============== 3883.34 LDB: Largest compute 5787 load 0.024795 is 20.6% of average load 0.120267 LDB: Average compute 0.001359 is 1.1% of average load 0.120267 LDB: TIME 3883.35 LOAD: AVG 0.120267 MAX 0.174401 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.5 MB LDB: TIME 3883.35 LOAD: AVG 0.120267 MAX 0.174401 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: TIME 3883.35 LOAD: AVG 0.120267 MAX 0.174401 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: ============== END OF LOAD BALANCING =============== 3883.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3883.35 PRESSURE: 1477000 -126.052 -139.968 169.311 -139.967 -64.5445 173.388 169.31 173.388 -186.436 GPRESSURE: 1477000 -29.4596 -148.783 114.425 -166.312 -66.4331 152.058 147.969 177.238 -190.812 PRESSAVG: 1477000 12.7485 -13.3648 30.6203 -13.3648 -28.1791 38.4232 30.6202 38.4232 22.1491 GPRESSAVG: 1477000 12.8304 -14.2614 30.2909 -13.2728 -28.2143 38.2561 30.1399 38.9572 22.3761 TIMING: 1477000 CPU: 3881.55, 0.00261202/step Wall: 3881.55, 0.00261202/step, 6.18395 hours remaining, 208.632812 MB of memory in use. ENERGY: 1477000 636.0886 1822.1449 1800.2275 107.7065 -212387.7580 17884.6759 0.0000 0.0000 34681.9005 -155455.0141 300.2439 -190136.9146 -155358.6472 300.0600 -125.6776 -95.5681 561484.5222 2.2395 2.3307 PRESSURE: 1478000 157.462 124.449 -110.574 124.449 -1.54778 -29.739 -110.574 -29.7377 142.602 GPRESSURE: 1478000 200.233 129.074 -174.499 37.6376 62.4274 -24.0819 -80.1443 -52.6016 124.674 PRESSAVG: 1478000 -5.38942 -11.7941 26.3183 -11.7941 0.502338 -9.47348 26.3183 -9.47347 0.924993 GPRESSAVG: 1478000 -5.53069 -11.3528 26.5218 -11.9537 0.806095 -9.27893 26.5422 -9.42096 0.921562 TIMING: 1478000 CPU: 3884.14, 0.00259421/step Wall: 3884.14, 0.00259421/step, 6.14108 hours remaining, 208.632812 MB of memory in use. ENERGY: 1478000 629.8220 1865.8555 1842.4092 100.4047 -213025.5458 18294.5261 0.0000 0.0000 34829.7132 -155462.8151 301.5235 -190292.5283 -155367.7344 300.1818 99.5054 129.1117 561798.2441 -1.3207 -1.2677 PRESSURE: 1479000 -138.734 57.9185 77.0354 57.9202 -131.66 185.343 77.0353 185.344 -77.659 GPRESSURE: 1479000 -56.7647 55.7662 64.0034 130.799 -94.4904 146.339 83.2582 197.372 -96.8018 PRESSAVG: 1479000 11.7932 4.58187 2.21851 4.5819 -15.3413 -20.2999 2.21849 -20.2999 10.2728 GPRESSAVG: 1479000 11.8327 4.19346 2.4073 5.07799 -15.6313 -20.5967 2.05827 -20.6014 10.7234 TIMING: 1479000 CPU: 3886.74, 0.00259335/step Wall: 3886.74, 0.00259335/step, 6.13833 hours remaining, 208.632812 MB of memory in use. ENERGY: 1479000 653.0830 1880.0004 1866.4075 94.6258 -212684.9585 17941.2608 0.0000 0.0000 34576.5419 -155673.0391 299.3318 -190249.5810 -155575.3591 299.8617 -116.0178 -82.6856 561314.3514 2.2416 2.3083 PRESSURE: 1480000 -27.3344 25.6714 -139.455 25.6719 103.848 -96.7266 -139.455 -96.7256 87.083 GPRESSURE: 1480000 31.628 74.9053 -144.416 6.62537 139.136 -171.78 -93.2026 -119.246 113.551 PRESSAVG: 1480000 -14.9399 9.01776 -25.5341 9.01775 32.5505 -16.9969 -25.5341 -16.9969 -8.403 GPRESSAVG: 1480000 -14.9344 8.70159 -25.8037 9.16005 32.8092 -17.4875 -26.0018 -16.4849 -8.71529 TIMING: 1480000 CPU: 3889.34, 0.00259878/step Wall: 3889.34, 0.00259878/step, 6.15045 hours remaining, 208.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480000 655.0451 1883.0588 1866.9403 114.7764 -212998.4837 18310.0626 0.0000 0.0000 34480.3177 -155688.2828 298.4988 -190168.6005 -155601.8891 299.1774 54.5321 94.7715 560897.0302 3.0692 3.0532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1480000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1480000 WRITING COORDINATES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3893.57 LDB: ============== END OF LOAD BALANCING =============== 3893.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3893.57 LDB: ============= START OF LOAD BALANCING ============== 3893.83 LDB: Largest compute 5787 load 0.025405 is 21.1% of average load 0.120229 LDB: Average compute 0.001364 is 1.1% of average load 0.120229 LDB: TIME 3893.84 LOAD: AVG 0.120229 MAX 0.172987 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.914 MB LDB: TIME 3893.84 LOAD: AVG 0.120229 MAX 0.172987 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.117 MB LDB: TIME 3893.84 LOAD: AVG 0.120229 MAX 0.172987 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3893.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3893.84 PRESSURE: 1481000 -179.942 -111.396 155.934 -111.397 144.148 -156.706 155.933 -156.705 24.4666 GPRESSURE: 1481000 -192.196 -135.189 78.2549 -20.8218 183.888 -200.514 176.771 -90.7992 95.7247 PRESSAVG: 1481000 -12.8331 -25.9035 -18.6085 -25.9035 18.4122 -35.4555 -18.6085 -35.4555 1.77443 GPRESSAVG: 1481000 -13.1878 -25.75 -18.0081 -25.7287 18.3859 -34.901 -19.1041 -36.0942 1.80135 TIMING: 1481000 CPU: 3892.04, 0.0027058/step Wall: 3892.04, 0.0027058/step, 6.40298 hours remaining, 211.199219 MB of memory in use. ENERGY: 1481000 640.9523 1893.7852 1853.8326 106.0607 -213309.8578 18184.2031 0.0000 0.0000 34734.5318 -155896.4921 300.6995 -190631.0238 -155799.5163 299.1559 -3.7758 29.1390 560564.6619 2.4512 2.3331 PRESSURE: 1482000 -87.5986 -23.6396 -25.0684 -23.639 98.4726 -187.386 -25.0688 -187.387 349.536 GPRESSURE: 1482000 8.50738 -46.0361 50.6092 -99.9145 110.916 -246.46 -33.3299 -154.368 347.757 PRESSAVG: 1482000 1.70856 -9.36501 25.8395 -9.36501 -16.266 16.3855 25.8395 16.3855 8.2924 GPRESSAVG: 1482000 2.22123 -9.19586 25.3615 -9.70203 -16.449 16.4946 25.7801 16.5698 8.03302 TIMING: 1482000 CPU: 3894.64, 0.00259948/step Wall: 3894.64, 0.00259948/step, 6.15066 hours remaining, 211.402344 MB of memory in use. ENERGY: 1482000 635.1700 1889.2544 1835.2379 92.1644 -213042.3954 18457.8334 0.0000 0.0000 34507.2859 -155625.4494 298.7322 -190132.7353 -155531.9730 299.1395 120.1366 155.7267 561498.5274 -2.0883 -2.0649 PRESSURE: 1483000 155.023 -29.7852 12.7244 -29.7854 -80.3661 13.3119 12.7256 13.3132 100.732 GPRESSURE: 1483000 172.123 -83.2021 31.7558 -10.4673 -73.9777 11.2238 -14.4566 24.5649 163.754 PRESSAVG: 1483000 -11.8109 16.6951 -4.31542 16.695 12.9946 11.3098 -4.31544 11.3098 10.2009 GPRESSAVG: 1483000 -12.1052 16.6744 -4.01535 16.6148 13.1074 10.7381 -4.44517 11.2593 10.3458 TIMING: 1483000 CPU: 3897.23, 0.00259182/step Wall: 3897.23, 0.00259182/step, 6.13181 hours remaining, 211.402344 MB of memory in use. ENERGY: 1483000 673.2733 1862.2970 1856.7002 111.3314 -212627.3598 18359.8357 0.0000 0.0000 34275.2512 -155488.6710 296.7235 -189763.9222 -155396.5173 299.7610 58.4631 87.2999 562396.2256 3.7949 3.7827 PRESSURE: 1484000 178.224 63.0263 127.543 63.0265 -97.0407 85.2228 127.544 85.2226 -207.808 GPRESSURE: 1484000 248.692 55.4909 129.982 116.447 -98.3373 162.24 111.174 57.7081 -184.156 PRESSAVG: 1484000 -17.1785 -27.0065 24.5642 -27.0065 -9.60901 -15.0874 24.5642 -15.0874 32.071 GPRESSAVG: 1484000 -17.1583 -27.1397 24.4865 -26.7498 -9.38842 -14.4578 24.3959 -15.4705 31.7155 TIMING: 1484000 CPU: 3899.83, 0.0025918/step Wall: 3899.83, 0.0025918/step, 6.13106 hours remaining, 211.402344 MB of memory in use. ENERGY: 1484000 627.3222 1910.0516 1850.0786 114.2957 -212935.9093 18108.9963 0.0000 0.0000 34656.6381 -155668.5267 300.0252 -190325.1648 -155570.1106 299.5822 -42.2084 -11.2669 562123.7492 1.7612 1.7229 LDB: ============= START OF LOAD BALANCING ============== 3903.97 LDB: ============== END OF LOAD BALANCING =============== 3903.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3903.97 LDB: ============= START OF LOAD BALANCING ============== 3904.23 LDB: Largest compute 5787 load 0.025315 is 21.0% of average load 0.120280 LDB: Average compute 0.001369 is 1.1% of average load 0.120280 LDB: TIME 3904.23 LOAD: AVG 0.12028 MAX 0.170937 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.82 MB LDB: TIME 3904.23 LOAD: AVG 0.12028 MAX 0.170937 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: TIME 3904.23 LOAD: AVG 0.12028 MAX 0.170937 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3904.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3904.24 PRESSURE: 1485000 225.913 -135.539 17.9518 -135.538 93.9043 -37.7782 17.952 -37.7786 -5.78043 GPRESSURE: 1485000 284.043 -57.7681 -17.8973 -220.734 98.0255 -108.088 31.1766 59.4583 35.8381 PRESSAVG: 1485000 18.913 6.80701 -1.76234 6.80706 27.3182 4.26016 -1.76233 4.26019 -27.0915 GPRESSAVG: 1485000 18.6426 6.69662 -2.08409 6.37428 27.3557 3.8178 -1.24237 4.85642 -26.7008 TIMING: 1485000 CPU: 3902.43, 0.00260309/step Wall: 3902.43, 0.00260309/step, 6.15702 hours remaining, 208.632812 MB of memory in use. ENERGY: 1485000 642.7182 1894.1047 1862.4197 102.6112 -213057.0780 18347.4893 0.0000 0.0000 34763.6846 -155444.0504 300.9519 -190207.7350 -155348.0169 300.2161 104.6788 139.3021 562197.7130 6.3799 6.4325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1485000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1485000 WRITING COORDINATES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1486000 -77.2463 109.247 -24.3969 109.245 -125.217 -95.8309 -24.3961 -95.832 -85.5409 GPRESSURE: 1486000 -42.4846 88.7194 -71.0739 52.2257 -75.8833 -101.076 -49.0021 -172.303 -60.465 PRESSAVG: 1486000 -4.48159 -9.48498 2.42583 -9.48501 41.1522 -4.81201 2.42586 -4.81204 -21.7045 GPRESSAVG: 1486000 -4.26791 -9.34291 2.76339 -9.55511 40.7941 -4.43227 2.42591 -5.01769 -21.6154 TIMING: 1486000 CPU: 3906.36, 0.00393213/step Wall: 3906.36, 0.00393213/step, 9.29949 hours remaining, 208.757812 MB of memory in use. ENERGY: 1486000 686.4753 1893.7226 1832.9820 90.1735 -213108.2920 18177.2380 0.0000 0.0000 34499.7816 -155927.9189 298.6673 -190427.7005 -155833.3529 299.4564 -96.0014 -59.6110 561435.0885 4.9887 4.9703 PRESSURE: 1487000 78.0429 84.098 -85.2117 84.0978 -58.2023 -9.78951 -85.2117 -9.78902 21.071 GPRESSURE: 1487000 97.4005 98.1951 -63.191 127.873 -20.2854 -93.3866 -22.4545 10.0814 52.5281 PRESSAVG: 1487000 -7.86927 -4.79392 -33.1656 -4.79395 -28.833 -22.8016 -33.1656 -22.8016 42.7542 GPRESSAVG: 1487000 -8.05782 -4.88356 -33.136 -4.7048 -28.5243 -22.8962 -33.3927 -22.9885 42.7399 TIMING: 1487000 CPU: 3908.94, 0.00258302/step Wall: 3908.94, 0.00258302/step, 6.10813 hours remaining, 208.757812 MB of memory in use. ENERGY: 1487000 627.2358 1856.4949 1870.2635 117.7062 -212957.1565 18089.1259 0.0000 0.0000 34525.5545 -155870.7757 298.8904 -190396.3302 -155779.9728 298.8350 13.6372 43.2144 561366.5691 2.0173 2.0526 PRESSURE: 1488000 -105.499 -51.7937 158.773 -51.7935 -307.701 -256.129 158.772 -256.129 37.8718 GPRESSURE: 1488000 -118.989 14.5342 190.04 -106.338 -265.152 -132.208 251.026 -319.696 112.124 PRESSAVG: 1488000 24.9322 13.1091 17.4856 13.1092 -26.3747 16.2714 17.4856 16.2715 -4.27149 GPRESSAVG: 1488000 24.9338 13.6765 17.2798 13.267 -26.2224 16.005 17.6636 16.084 -4.3358 TIMING: 1488000 CPU: 3911.53, 0.0025897/step Wall: 3911.53, 0.0025897/step, 6.1232 hours remaining, 208.757812 MB of memory in use. ENERGY: 1488000 657.5566 1876.4786 1851.2437 114.4646 -212876.0650 18111.4751 0.0000 0.0000 34687.6916 -155577.1547 300.2940 -190264.8463 -155473.4821 299.2156 -125.1096 -90.6723 562841.1306 -1.9047 -1.8748 LDB: ============= START OF LOAD BALANCING ============== 3915.68 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3915.68 LDB: =============== DONE WITH MIGRATION ================ 3915.68 LDB: ============= START OF LOAD BALANCING ============== 3915.94 LDB: Largest compute 5797 load 0.024645 is 20.5% of average load 0.120099 LDB: Average compute 0.001364 is 1.1% of average load 0.120099 LDB: TIME 3915.94 LOAD: AVG 0.120099 MAX 0.170793 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.121 MB LDB: TIME 3915.94 LOAD: AVG 0.120099 MAX 0.170793 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: TIME 3915.94 LOAD: AVG 0.120099 MAX 0.170793 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3915.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3915.95 PRESSURE: 1489000 19.3309 -88.6007 198.565 -88.6002 132.418 3.52155 198.566 3.52069 110.361 GPRESSURE: 1489000 80.1 -101.829 224.064 -85.6604 156.349 84.2097 186.764 76.7985 122.178 PRESSAVG: 1489000 15.5801 -14.7804 7.31672 -14.7804 -2.68398 -9.78587 7.31673 -9.78589 -4.7088 GPRESSAVG: 1489000 15.7028 -15.2441 7.65856 -14.8689 -2.76384 -9.84331 7.27719 -9.25851 -4.50262 TIMING: 1489000 CPU: 3914.15, 0.00261253/step Wall: 3914.15, 0.00261253/step, 6.17647 hours remaining, 210.425781 MB of memory in use. ENERGY: 1489000 614.0882 1928.5610 1872.6103 104.9115 -212954.8694 18379.3681 0.0000 0.0000 34449.9419 -155605.3885 298.2358 -190055.3304 -155511.9711 299.7259 87.3699 119.5423 564517.4896 2.7291 2.8121 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1490000 WRITING COORDINATES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1490000 -206.38 -115.141 -66.352 -115.14 72.0403 -27.7495 -66.3526 -27.7486 -56.7375 GPRESSURE: 1490000 -144.775 -121.65 12.0638 -102.326 109.955 34.0405 -34.006 -4.99166 -57.8159 PRESSAVG: 1490000 25.4183 -23.4638 23.5372 -23.4638 -9.46798 6.58887 23.5372 6.58886 -1.76827 GPRESSAVG: 1490000 25.5604 -23.2971 23.3033 -23.421 -9.38201 6.66229 23.6754 6.55927 -1.83204 TIMING: 1490000 CPU: 3916.92, 0.00277155/step Wall: 3916.92, 0.00277155/step, 6.55165 hours remaining, 210.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490000 625.6177 1879.0399 1870.8364 97.4622 -212808.9328 18070.1822 0.0000 0.0000 34457.3044 -155808.4900 298.2995 -190265.7945 -155706.3666 299.2292 -63.6925 -30.8789 562071.7429 4.7273 4.7821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1490000 PRESSURE: 1491000 -259.247 -6.75244 83.6628 -6.75255 -208.695 -18.5631 83.6626 -18.5626 -144.534 GPRESSURE: 1491000 -203.196 71.5671 37.2587 4.01925 -203.758 -46.1495 77.6878 -63.0511 -102.709 PRESSAVG: 1491000 5.59852 -23.722 28.9033 -23.7219 -17.9959 -15.0829 28.9033 -15.0828 20.8043 GPRESSAVG: 1491000 5.39673 -23.6918 28.4668 -23.4826 -18.1669 -14.6864 29.434 -15.6935 20.9517 TIMING: 1491000 CPU: 3919.69, 0.00276782/step Wall: 3919.69, 0.00276782/step, 6.54205 hours remaining, 210.750000 MB of memory in use. ENERGY: 1491000 657.9301 1889.5451 1862.1920 104.6840 -212662.7292 17829.6969 0.0000 0.0000 34389.4245 -155929.2567 297.7119 -190318.6812 -155835.6581 299.1287 -204.1590 -169.8879 563248.2960 2.8023 2.7272 PRESSURE: 1492000 273.98 -22.6202 19.364 -22.6204 89.7542 -45.4073 19.3634 -45.4066 14.5243 GPRESSURE: 1492000 326.243 -23.235 -36.5803 -72.9335 118.863 -116.677 -25.7932 -56.9475 24.6721 PRESSAVG: 1492000 -11.528 16.0323 7.62473 16.0323 -18.9089 -11.0051 7.62473 -11.0051 26.0091 GPRESSAVG: 1492000 -11.2784 15.9321 7.82988 15.9625 -18.8684 -11.3168 7.15269 -10.6301 25.6018 TIMING: 1492000 CPU: 3922.29, 0.00260293/step Wall: 3922.29, 0.00260293/step, 6.15159 hours remaining, 210.750000 MB of memory in use. ENERGY: 1492000 663.1263 1887.9426 1846.7077 112.1831 -213419.1418 18592.3836 0.0000 0.0000 34652.3574 -155664.4412 299.9881 -190316.7986 -155566.7305 298.7373 126.0863 156.5928 562086.1580 -1.4760 -1.5150 LDB: ============= START OF LOAD BALANCING ============== 3926.43 LDB: ============== END OF LOAD BALANCING =============== 3926.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3926.44 LDB: ============= START OF LOAD BALANCING ============== 3926.7 LDB: Largest compute 5797 load 0.026092 is 21.7% of average load 0.120166 LDB: Average compute 0.001368 is 1.1% of average load 0.120166 LDB: TIME 3926.7 LOAD: AVG 0.120166 MAX 0.173015 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.465 MB LDB: TIME 3926.7 LOAD: AVG 0.120166 MAX 0.173015 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: TIME 3926.7 LOAD: AVG 0.120166 MAX 0.173015 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: ============== END OF LOAD BALANCING =============== 3926.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3926.71 PRESSURE: 1493000 192.117 32.8736 92.0061 32.8727 -216.64 -51.5233 92.0073 -51.5219 151.749 GPRESSURE: 1493000 161.895 14.1933 83.8485 53.9621 -135.103 -60.2507 108.802 11.0409 200.652 PRESSAVG: 1493000 -5.63025 -24.361 -0.262964 -24.361 -25.9283 -6.5874 -0.262952 -6.58732 15.9286 GPRESSAVG: 1493000 -6.00779 -24.4898 -0.347816 -24.1632 -25.8081 -6.5641 -0.376637 -6.72275 15.9651 TIMING: 1493000 CPU: 3924.9, 0.00261466/step Wall: 3924.9, 0.00261465/step, 6.17857 hours remaining, 209.972656 MB of memory in use. ENERGY: 1493000 648.7471 1903.0066 1861.8980 126.5383 -212751.9761 18229.1456 0.0000 0.0000 34494.9782 -155487.6623 298.6257 -189982.6405 -155400.2433 299.2619 42.4085 75.8147 563062.8352 -5.2100 -5.2836 PRESSURE: 1494000 -108.584 -39.107 80.7331 -39.1069 205.312 194.846 80.7329 194.849 119.953 GPRESSURE: 1494000 -37.5579 -63.0801 142.281 2.76267 229.525 231.863 9.68233 154.674 117.192 PRESSAVG: 1494000 -43.0962 1.28555 -31.0415 1.28556 21.5191 -4.23717 -31.0415 -4.23723 23.5577 GPRESSAVG: 1494000 -42.9754 1.63496 -30.5445 0.697885 21.2795 -3.88098 -31.2614 -4.09362 23.637 TIMING: 1494000 CPU: 3927.5, 0.002594/step Wall: 3927.5, 0.002594/step, 6.12904 hours remaining, 209.972656 MB of memory in use. ENERGY: 1494000 609.9497 1835.7004 1850.0115 102.1761 -212649.5037 18179.5456 0.0000 0.0000 34475.0194 -155597.1010 298.4529 -190072.1205 -155491.8709 299.6880 72.2270 103.0533 563376.4252 0.6602 0.6471 PRESSURE: 1495000 -196.658 38.5309 30.5234 38.5312 -37.4454 -81.2907 30.5238 -81.2911 -130.674 GPRESSURE: 1495000 -154.971 -0.493937 25.5417 45.8206 14.5392 -85.9758 16.7063 18.3561 -130.573 PRESSAVG: 1495000 -21.1773 16.2498 -28.0099 16.2499 7.79347 -6.8384 -28.0098 -6.83842 2.05716 GPRESSAVG: 1495000 -20.95 15.8432 -28.4326 16.3249 7.78475 -7.40215 -27.7151 -6.36774 2.08818 TIMING: 1495000 CPU: 3930.1, 0.00259961/step Wall: 3930.1, 0.00259961/step, 6.14158 hours remaining, 209.972656 MB of memory in use. ENERGY: 1495000 631.1908 1936.9746 1825.9149 109.4301 -212814.7937 18068.7689 0.0000 0.0000 34446.9658 -155795.5485 298.2100 -190242.5143 -155696.5853 299.4138 -121.5927 -90.3350 562323.8508 -3.7755 -3.6923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1495000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1495000 WRITING COORDINATES TO RESTART FILE AT STEP 1495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1496000 -72.6273 37.9016 -115.43 37.9021 65.2341 -140.847 -115.429 -140.846 -263.963 GPRESSURE: 1496000 -41.9995 43.9579 -117.409 31.73 84.6216 -116.126 -121.817 -159.603 -227.052 PRESSAVG: 1496000 -10.8864 -7.29467 21.146 -7.29465 14.9483 -45.4882 21.146 -45.4882 -9.75168 GPRESSAVG: 1496000 -10.8301 -7.3074 20.6531 -7.54595 14.9282 -45.2271 21.1883 -45.8602 -9.90767 TIMING: 1496000 CPU: 3933.37, 0.00327697/step Wall: 3933.37, 0.00327697/step, 7.74093 hours remaining, 209.972656 MB of memory in use. ENERGY: 1496000 658.6138 1859.1089 1851.4822 108.3486 -212827.5872 17989.9948 0.0000 0.0000 34601.8661 -155758.1729 299.5510 -190360.0389 -155659.5166 299.0992 -90.4521 -61.4767 561102.9229 -1.8966 -1.9365 LDB: ============= START OF LOAD BALANCING ============== 3937.52 LDB: ============== END OF LOAD BALANCING =============== 3937.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3937.52 LDB: ============= START OF LOAD BALANCING ============== 3937.78 LDB: Largest compute 5796 load 0.025302 is 21.1% of average load 0.120115 LDB: Average compute 0.001365 is 1.1% of average load 0.120115 LDB: TIME 3937.78 LOAD: AVG 0.120115 MAX 0.169775 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.27 MB LDB: TIME 3937.78 LOAD: AVG 0.120115 MAX 0.169775 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: TIME 3937.78 LOAD: AVG 0.120115 MAX 0.169775 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: ============== END OF LOAD BALANCING =============== 3937.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3937.79 PRESSURE: 1497000 151.927 -46.6887 22.9971 -46.6901 57.1853 -160.382 22.9988 -160.382 -114.394 GPRESSURE: 1497000 124.272 -56.99 -39.3109 -35.4154 115.112 -225.696 -14.8976 -116.843 -38.6522 PRESSAVG: 1497000 -34.7726 -12.8741 13.7182 -12.8741 -33.5781 5.32429 13.7182 5.32428 26.0542 GPRESSAVG: 1497000 -34.8896 -13.0777 13.8089 -12.6043 -33.5405 5.06797 13.3013 5.25072 26.2381 TIMING: 1497000 CPU: 3935.98, 0.00260747/step Wall: 3935.98, 0.00260747/step, 6.15869 hours remaining, 207.921875 MB of memory in use. ENERGY: 1497000 621.6423 1844.0864 1862.5021 110.4842 -212994.7139 18348.8776 0.0000 0.0000 34369.3188 -155837.8024 297.5378 -190207.1213 -155743.8761 298.4786 31.5727 66.9106 563049.1963 -14.0988 -14.0640 PRESSURE: 1498000 -139.599 196.312 -122.245 196.313 104.1 84.5382 -122.244 84.5387 -9.22484 GPRESSURE: 1498000 -121.211 186.002 -113.579 179.727 125.889 -13.9005 -87.6164 177.442 52.1531 PRESSAVG: 1498000 19.9344 -1.90509 -22.6232 -1.90509 22.364 -3.75271 -22.6232 -3.75272 -18.7241 GPRESSAVG: 1498000 19.8652 -1.69213 -22.6181 -1.72118 22.6724 -3.73371 -22.5035 -4.01715 -18.6522 TIMING: 1498000 CPU: 3938.58, 0.00259761/step Wall: 3938.58, 0.00259761/step, 6.13469 hours remaining, 208.125000 MB of memory in use. ENERGY: 1498000 670.0994 1901.4967 1865.7833 104.6271 -213107.2778 18246.3519 0.0000 0.0000 34268.8264 -156050.0931 296.6679 -190318.9195 -155960.1301 299.0783 -14.9078 18.9436 562565.5230 7.8581 7.9618 PRESSURE: 1499000 -12.9769 66.6587 204.949 66.6584 13.3426 91.2885 204.95 91.2888 -166.652 GPRESSURE: 1499000 59.5888 45.7411 176.957 132.859 -4.26257 81.641 181.616 -27.8718 -132.717 PRESSAVG: 1499000 -20.859 28.0877 4.78373 28.0877 13.8974 23.7305 4.78375 23.7305 -0.77493 GPRESSAVG: 1499000 -20.7164 27.7695 4.67999 28.3718 13.9005 23.9876 4.64994 23.7722 -0.721127 TIMING: 1499000 CPU: 3941.17, 0.00259433/step Wall: 3941.17, 0.00259433/step, 6.12622 hours remaining, 208.125000 MB of memory in use. ENERGY: 1499000 658.6688 1877.3960 1866.2677 107.1704 -212927.0531 18088.7953 0.0000 0.0000 34415.6606 -155913.0942 297.9390 -190328.7548 -155817.0997 298.3913 -55.4289 -25.7971 561500.6939 -2.5788 -2.5123 PRESSURE: 1500000 39.7698 183.482 -50.4405 183.483 -102.145 -29.801 -50.4393 -29.8041 -76.6661 GPRESSURE: 1500000 120.757 201.621 -78.4872 160.782 -146 -25.1106 -11.796 2.69084 -10.2397 PRESSAVG: 1500000 -33.2429 -22.1617 21.2863 -22.1617 14.4089 -35.1271 21.2863 -35.1272 12.8109 GPRESSAVG: 1500000 -33.0222 -22.355 21.8437 -22.5428 14.5441 -35.2467 21.605 -34.7406 12.7162 TIMING: 1500000 CPU: 3943.78, 0.00260185/step Wall: 3943.78, 0.00260185/step, 6.14325 hours remaining, 208.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500000 692.7513 1930.4215 1818.8827 104.0371 -212810.1092 18037.0133 0.0000 0.0000 34426.7930 -155800.2104 298.0354 -190227.0034 -155698.9194 298.6036 -46.3472 -11.8278 560963.4218 -2.0077 -1.9206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1500000 WRITING COORDINATES TO RESTART FILE AT STEP 1500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3948.33 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3948.33 LDB: =============== DONE WITH MIGRATION ================ 3948.33 LDB: ============= START OF LOAD BALANCING ============== 3948.59 LDB: Largest compute 5796 load 0.025227 is 21.0% of average load 0.120119 LDB: Average compute 0.001368 is 1.1% of average load 0.120119 LDB: TIME 3948.59 LOAD: AVG 0.120119 MAX 0.172621 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 3948.59 LOAD: AVG 0.120119 MAX 0.172621 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: TIME 3948.59 LOAD: AVG 0.120119 MAX 0.172621 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3948.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3948.6 PRESSURE: 1501000 203.904 67.0685 -3.5567 67.0692 38.4131 183.714 -3.55652 183.715 11.142 GPRESSURE: 1501000 196.202 67.6481 56.2192 97.0504 157.291 122.424 -19.8149 133.422 8.43022 PRESSAVG: 1501000 33.1203 -17.8115 18.139 -17.8115 4.97139 20.5721 18.139 20.5721 -37.2354 GPRESSAVG: 1501000 32.8097 -17.3794 17.8891 -17.6278 5.09243 20.7383 17.98 19.9577 -37.1937 TIMING: 1501000 CPU: 3946.8, 0.00302677/step Wall: 3946.8, 0.00302677/step, 7.1457 hours remaining, 209.714844 MB of memory in use. ENERGY: 1501000 639.4760 1930.8055 1877.3182 105.0222 -213169.7772 18365.7329 0.0000 0.0000 34398.6140 -155852.8084 297.7914 -190251.4224 -155763.5239 298.9679 84.4865 120.6412 562531.8987 0.2854 0.2362 PRESSURE: 1502000 -97.4446 9.62401 -42.5078 9.62367 264.156 51.7257 -42.5082 51.7262 -213.482 GPRESSURE: 1502000 -70.3793 -18.0523 -30.3869 91.2017 249.479 28.2107 -14.4163 78.4532 -147.339 PRESSAVG: 1502000 10.5129 8.69677 16.3183 8.69676 1.10498 -17.1161 16.3183 -17.1161 -4.06076 GPRESSAVG: 1502000 10.3574 8.78346 16.3354 8.97325 0.798522 -17.0773 16.4995 -17.0385 -3.54722 TIMING: 1502000 CPU: 3949.4, 0.00259638/step Wall: 3949.4, 0.00259638/step, 6.12891 hours remaining, 209.714844 MB of memory in use. ENERGY: 1502000 636.2425 1909.1121 1878.6532 112.0955 -213295.7836 18089.7347 0.0000 0.0000 34534.8082 -156135.1374 298.9705 -190669.9456 -156040.8993 298.3236 -15.5904 10.5870 561188.3670 2.5190 2.5362 PRESSURE: 1503000 29.5396 62.8403 32.9879 62.8394 249.995 25.9108 32.9878 25.9114 -66.5541 GPRESSURE: 1503000 29.4895 4.91594 79.2921 93.4476 257.647 68.3444 -105.745 19.7958 27.6941 PRESSAVG: 1503000 12.4922 2.22868 -4.22151 2.22866 6.72089 9.35964 -4.22149 9.35963 -1.09954 GPRESSAVG: 1503000 12.6406 2.28754 -4.35572 2.0723 6.75152 9.61951 -4.48995 9.17626 -1.29879 TIMING: 1503000 CPU: 3952, 0.00259753/step Wall: 3952, 0.00259753/step, 6.13088 hours remaining, 209.714844 MB of memory in use. ENERGY: 1503000 632.3975 1896.1150 1883.4088 115.6426 -213237.0345 18286.3485 0.0000 0.0000 34621.3497 -155801.7725 299.7197 -190423.1222 -155703.9877 298.8570 70.9934 104.9436 560756.8325 6.0379 6.0311 PRESSURE: 1504000 71.1596 157.523 183.469 157.522 -144.729 -111.589 183.47 -111.588 -153.127 GPRESSURE: 1504000 96.7308 179.987 140.902 210.746 -152.279 -70.3269 170.776 -57.1594 -79.2085 PRESSAVG: 1504000 26.0987 43.4327 10.8328 43.4327 39.2194 -20.7898 10.8328 -20.7897 -46.4253 GPRESSAVG: 1504000 25.9018 43.2942 10.833 43.2536 39.3569 -21.0901 10.8047 -20.2101 -46.4643 TIMING: 1504000 CPU: 3954.6, 0.0026014/step Wall: 3954.6, 0.0026014/step, 6.1393 hours remaining, 209.714844 MB of memory in use. ENERGY: 1504000 668.3069 1914.5843 1837.1330 120.1764 -212862.4061 18139.8521 0.0000 0.0000 34617.5272 -155564.8263 299.6866 -190182.3534 -155471.2503 299.2733 -75.5654 -44.9189 563011.8532 6.2976 6.2648 LDB: ============= START OF LOAD BALANCING ============== 3958.74 LDB: ============== END OF LOAD BALANCING =============== 3958.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3958.74 LDB: ============= START OF LOAD BALANCING ============== 3959 LDB: Largest compute 5796 load 0.025188 is 21.0% of average load 0.120142 LDB: Average compute 0.001367 is 1.1% of average load 0.120142 LDB: TIME 3959.01 LOAD: AVG 0.120142 MAX 0.172861 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 3959.01 LOAD: AVG 0.120142 MAX 0.172861 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: TIME 3959.01 LOAD: AVG 0.120142 MAX 0.172861 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3959.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3959.01 PRESSURE: 1505000 -288.066 -6.11733 144.684 -6.11787 151.406 -67.6374 144.684 -67.637 -125.081 GPRESSURE: 1505000 -219.156 -17.027 119.507 -28.2284 172.471 -61.0856 165.198 -90.8692 -118.983 PRESSAVG: 1505000 -15.7883 -37.9933 30.7649 -37.9933 5.58246 -25.3682 30.7648 -25.3682 4.8206 GPRESSAVG: 1505000 -15.5125 -37.8693 30.5887 -37.9728 5.38597 -25.3643 31.1637 -25.6996 4.72916 TIMING: 1505000 CPU: 3957.21, 0.0026162/step Wall: 3957.21, 0.0026162/step, 6.17351 hours remaining, 209.527344 MB of memory in use. ENERGY: 1505000 651.6188 1908.0549 1844.7682 109.4474 -212627.8393 17891.4712 0.0000 0.0000 34607.0864 -155615.3923 299.5962 -190222.4787 -155523.2718 299.7245 -87.2473 -55.2225 561087.2846 -1.7951 -1.7991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1505000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1505000 WRITING COORDINATES TO RESTART FILE AT STEP 1505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1506000 -55.2133 -37.8595 -185.92 -37.8595 -207.781 9.47524 -185.921 9.47509 -88.863 GPRESSURE: 1506000 -4.32558 -31.8357 -192.018 13.472 -191.218 -86.1037 -245.498 85.3905 -54.2787 PRESSAVG: 1506000 13.3131 -21.6948 17.8651 -21.6947 4.77238 0.150904 17.8651 0.150932 -3.87808 GPRESSAVG: 1506000 13.1558 -21.934 18.0575 -21.4971 4.79443 0.0430972 17.4812 0.373982 -3.99619 TIMING: 1506000 CPU: 3959.84, 0.00262296/step Wall: 3959.84, 0.00262296/step, 6.18873 hours remaining, 209.527344 MB of memory in use. ENERGY: 1506000 656.2241 1903.2430 1806.4632 118.1618 -212696.2213 18002.5630 0.0000 0.0000 34396.0866 -155813.4796 297.7696 -190209.5662 -155719.0251 299.6469 -117.2858 -83.2742 560333.2553 4.7358 4.6514 PRESSURE: 1507000 -46.6185 61.201 -152.766 61.1995 -228.322 -36.3765 -152.766 -36.3774 -245.114 GPRESSURE: 1507000 -93.6236 98.6157 -135.977 24.4715 -198.363 -59.9479 -164.963 -6.36569 -134.42 PRESSAVG: 1507000 24.2674 -5.02744 16.4663 -5.02743 10.7023 -7.45831 16.4663 -7.45829 -15.3779 GPRESSAVG: 1507000 24.0816 -4.56456 16.596 -5.26493 10.5794 -7.16452 16.6451 -7.54965 -15.0765 TIMING: 1507000 CPU: 3962.44, 0.00260015/step Wall: 3962.44, 0.00260015/step, 6.13418 hours remaining, 209.527344 MB of memory in use. ENERGY: 1507000 671.9435 1879.4591 1877.5853 105.7367 -212910.7529 17985.9870 0.0000 0.0000 34563.2698 -155826.7715 299.2169 -190390.0414 -155729.0412 298.9528 -173.3515 -142.1355 561414.5642 6.5306 6.5282 PRESSURE: 1508000 175.059 104.687 68.1947 104.687 -40.5225 64.2825 68.1939 64.2816 -12.3872 GPRESSURE: 1508000 166.65 123.344 22.6353 79.0761 -6.53664 49.17 142.452 52.2404 59.7283 PRESSAVG: 1508000 40.9605 9.1994 -4.48497 9.19939 -23.082 21.6479 -4.48494 21.6479 -18.4827 GPRESSAVG: 1508000 41.187 9.49657 -4.61516 9.0322 -22.9943 21.8283 -3.95456 21.6235 -18.6377 TIMING: 1508000 CPU: 3965.03, 0.00259557/step Wall: 3965.03, 0.00259557/step, 6.12266 hours remaining, 209.527344 MB of memory in use. ENERGY: 1508000 625.2422 1861.2556 1893.0596 104.6453 -213323.3333 18358.8745 0.0000 0.0000 34498.2122 -155982.0438 298.6537 -190480.2560 -155884.2324 299.0209 40.7163 73.2807 560673.7205 -0.2014 -0.1483 LDB: ============= START OF LOAD BALANCING ============== 3969.17 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3969.17 LDB: =============== DONE WITH MIGRATION ================ 3969.17 LDB: ============= START OF LOAD BALANCING ============== 3969.43 LDB: Largest compute 5797 load 0.024505 is 20.4% of average load 0.120117 LDB: Average compute 0.001365 is 1.1% of average load 0.120117 LDB: TIME 3969.44 LOAD: AVG 0.120117 MAX 0.171742 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.406 MB LDB: TIME 3969.44 LOAD: AVG 0.120117 MAX 0.171742 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.406 MB LDB: TIME 3969.44 LOAD: AVG 0.120117 MAX 0.171742 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3969.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3969.44 PRESSURE: 1509000 -48.8468 92.2088 56.4975 92.2082 30.1896 -199.341 56.4965 -199.341 110.805 GPRESSURE: 1509000 -27.4344 77.1544 127.453 38.2574 93.0571 -184.701 -53.438 -142.744 109.335 PRESSAVG: 1509000 19.26 9.51701 4.94984 9.51703 -12.8172 7.71951 4.94983 7.71948 -15.9349 GPRESSAVG: 1509000 19.4107 9.39863 4.98726 9.35293 -12.8047 7.54374 4.85588 7.33835 -16.3021 TIMING: 1509000 CPU: 3967.64, 0.00260834/step Wall: 3967.64, 0.00260834/step, 6.15205 hours remaining, 209.402344 MB of memory in use. ENERGY: 1509000 626.1222 1885.7335 1884.7771 109.7435 -212865.8745 18124.7206 0.0000 0.0000 34537.1063 -155697.6713 298.9904 -190234.7776 -155605.1179 298.9039 30.7159 58.3193 561009.8658 -3.1640 -3.2321 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1510000 WRITING COORDINATES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1510000 243.36 -44.9986 -53.0955 -44.9979 66.8934 -66.8612 -53.0954 -66.8597 -98.6436 GPRESSURE: 1510000 285.384 -25.073 56.4842 -20.6662 58.0777 -63.8035 14.4283 -43.4752 -38.7476 PRESSAVG: 1510000 12.9387 5.9585 -18.9926 5.95852 8.44881 -4.27408 -18.9926 -4.27408 -26.998 GPRESSAVG: 1510000 12.566 5.81814 -18.7737 6.40229 8.11317 -4.3034 -18.8871 -4.16147 -26.6163 TIMING: 1510000 CPU: 3970.29, 0.00264687/step Wall: 3970.29, 0.00264687/step, 6.24221 hours remaining, 209.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510000 626.4127 1888.0654 1861.7990 103.8332 -213189.3278 18139.4893 0.0000 0.0000 34655.6831 -155914.0450 300.0169 -190569.7281 -155820.6402 299.0596 70.5365 101.5715 559799.1787 -1.8702 -1.9790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1510000 PRESSURE: 1511000 21.9123 -21.083 -34.5697 -21.0839 276.675 104.503 -34.5691 104.503 113.45 GPRESSURE: 1511000 66.324 -22.5186 6.06357 -103.415 257.882 44.564 -8.37357 147.105 194.895 PRESSAVG: 1511000 -5.03891 -2.97119 -8.70406 -2.97117 -0.197962 3.66113 -8.70407 3.66115 8.75747 GPRESSAVG: 1511000 -4.67578 -2.59157 -8.75702 -3.59489 -0.284667 3.17703 -8.6688 3.86637 8.56662 TIMING: 1511000 CPU: 3972.89, 0.00260459/step Wall: 3972.89, 0.00260459/step, 6.14176 hours remaining, 209.402344 MB of memory in use. ENERGY: 1511000 652.6342 1848.7449 1886.5989 108.3368 -213320.7017 18513.3501 0.0000 0.0000 34404.1133 -155906.9235 297.8391 -190311.0368 -155813.8492 298.8530 137.3457 173.0338 563127.5662 1.1735 1.2021 PRESSURE: 1512000 13.9324 55.9096 -117.922 55.9091 130.508 -106.18 -117.922 -106.178 -97.1236 GPRESSURE: 1512000 106.556 19.4945 -130.666 99.75 173.121 -123.046 -143.119 -79.0463 -128.495 PRESSAVG: 1512000 4.40085 -28.3157 0.0173549 -28.3157 -2.77402 12.524 0.0173716 12.524 1.09129 GPRESSAVG: 1512000 4.48841 -28.6134 0.0336033 -28.139 -2.73352 12.5367 -0.0914286 12.5481 1.22226 TIMING: 1512000 CPU: 3975.49, 0.0026026/step Wall: 3975.49, 0.0026026/step, 6.13636 hours remaining, 209.402344 MB of memory in use. ENERGY: 1512000 621.5006 1868.1464 1849.0424 104.3776 -213030.1608 18245.0721 0.0000 0.0000 34418.1591 -155923.8628 297.9606 -190342.0219 -155830.6723 299.1289 15.7722 50.3940 562654.7011 0.9060 0.9924 LDB: ============= START OF LOAD BALANCING ============== 3979.64 LDB: ============== END OF LOAD BALANCING =============== 3979.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3979.64 LDB: ============= START OF LOAD BALANCING ============== 3979.9 LDB: Largest compute 5797 load 0.025072 is 20.9% of average load 0.120119 LDB: Average compute 0.001367 is 1.1% of average load 0.120119 LDB: TIME 3979.9 LOAD: AVG 0.120119 MAX 0.1722 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.461 MB LDB: TIME 3979.9 LOAD: AVG 0.120119 MAX 0.1722 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.461 MB LDB: TIME 3979.9 LOAD: AVG 0.120119 MAX 0.1722 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3979.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3979.91 PRESSURE: 1513000 -16.8154 35.9426 150.057 35.9428 -86.5783 -85.9657 150.058 -85.9661 -70.1348 GPRESSURE: 1513000 36.514 40.1776 187.3 -9.02055 -122.804 -70.0591 99.5775 -118.908 6.7344 PRESSAVG: 1513000 30.1219 -7.61537 9.14706 -7.61536 -23.7428 -6.05024 9.1471 -6.05024 -20.3896 GPRESSAVG: 1513000 29.9383 -7.74794 9.6313 -7.10894 -23.6164 -6.05786 9.12827 -5.82702 -20.181 TIMING: 1513000 CPU: 3978.11, 0.00261111/step Wall: 3978.11, 0.00261111/step, 6.1557 hours remaining, 209.402344 MB of memory in use. ENERGY: 1513000 627.1783 1888.2682 1879.2564 102.8815 -212876.0749 18173.5370 0.0000 0.0000 34328.4537 -155876.4996 297.1841 -190204.9534 -155778.3153 298.8990 -57.8429 -26.5185 561990.0413 -4.6702 -4.6197 PRESSURE: 1514000 -134.763 70.2287 155.904 70.2272 -77.7238 -1.14484 155.905 -1.14702 -145.421 GPRESSURE: 1514000 -112.931 119.93 156.147 15.499 -61.9098 0.740425 255.651 -43.7257 -80.1162 PRESSAVG: 1514000 -4.1016 -21.5534 -15.1006 -21.5534 9.02497 -37.0962 -15.1006 -37.0962 -7.57132 GPRESSAVG: 1514000 -4.32349 -21.0802 -15.7934 -22.3399 9.0188 -36.8106 -14.4553 -37.0449 -7.36056 TIMING: 1514000 CPU: 3980.7, 0.00259294/step Wall: 3980.7, 0.00259294/step, 6.11213 hours remaining, 209.402344 MB of memory in use. ENERGY: 1514000 618.8139 1870.6398 1866.8188 112.8855 -212726.5994 17858.4376 0.0000 0.0000 34643.2677 -155755.7361 299.9094 -190399.0038 -155652.5492 299.0360 -119.3025 -84.9855 561551.7421 -0.8827 -0.8884 PRESSURE: 1515000 -10.0802 35.7873 78.6851 35.7877 196.815 132.802 78.685 132.802 -6.88801 GPRESSURE: 1515000 31.9507 -29.2773 111.581 120.904 229.115 89.5436 47.9599 159.756 29.7321 PRESSAVG: 1515000 -28.1648 17.6462 -49.6081 17.6462 15.6415 10.5739 -49.6081 10.5739 12.6111 GPRESSAVG: 1515000 -28.1952 17.0932 -48.6887 18.3172 15.6262 10.367 -50.2714 10.3942 12.5475 TIMING: 1515000 CPU: 3983.29, 0.00259404/step Wall: 3983.29, 0.00259404/step, 6.114 hours remaining, 209.402344 MB of memory in use. ENERGY: 1515000 609.9785 1951.4502 1875.9592 100.1083 -213155.5761 18227.7516 0.0000 0.0000 34609.5830 -155780.7453 299.6178 -190390.3284 -155692.0806 299.5534 59.9490 96.9325 561523.2597 0.0292 -0.0072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1515000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1515000 WRITING COORDINATES TO RESTART FILE AT STEP 1515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1516000 -71.0039 166.585 -65.2042 166.585 179.571 -143.731 -65.2048 -143.731 79.9128 GPRESSURE: 1516000 -12.2018 102.053 -85.5116 145.642 184.65 -97.1538 -79.6107 -169.69 122.076 PRESSAVG: 1516000 -18.6014 -5.05679 -3.58487 -5.05678 1.18484 14.687 -3.58486 14.687 -0.0951496 GPRESSAVG: 1516000 -18.6889 -4.60267 -4.23634 -5.59855 1.29388 14.7384 -3.45224 14.6501 -0.0565843 TIMING: 1516000 CPU: 3985.92, 0.00262513/step Wall: 3985.92, 0.00262512/step, 6.18654 hours remaining, 209.402344 MB of memory in use. ENERGY: 1516000 635.9570 1891.8531 1864.7422 94.2929 -212908.5836 18330.0295 0.0000 0.0000 34465.3798 -155626.3290 298.3694 -190091.7088 -155540.1572 298.9983 62.8267 98.1748 561495.7538 -5.8372 -5.8172 LDB: ============= START OF LOAD BALANCING ============== 3990.06 LDB: ============== END OF LOAD BALANCING =============== 3990.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3990.06 LDB: ============= START OF LOAD BALANCING ============== 3990.32 LDB: Largest compute 5797 load 0.026648 is 22.2% of average load 0.120258 LDB: Average compute 0.001367 is 1.1% of average load 0.120258 LDB: TIME 3990.33 LOAD: AVG 0.120258 MAX 0.172309 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.941 MB LDB: TIME 3990.33 LOAD: AVG 0.120258 MAX 0.172309 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.941 MB LDB: TIME 3990.33 LOAD: AVG 0.120258 MAX 0.172309 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3990.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3990.33 PRESSURE: 1517000 -92.3525 25.3985 -151.564 25.3988 198.39 -58.1395 -151.564 -58.1397 55.5916 GPRESSURE: 1517000 -47.0427 -47.143 -113.644 81.6912 195.347 -27.6543 -134.207 -77.0215 110.53 PRESSAVG: 1517000 -10.3331 -12.119 -19.4524 -12.119 35.5818 11.1246 -19.4524 11.1246 -5.30333 GPRESSAVG: 1517000 -10.2962 -12.3495 -18.974 -11.805 35.6154 11.2707 -19.437 10.94 -5.3978 TIMING: 1517000 CPU: 3988.53, 0.00261672/step Wall: 3988.53, 0.00261672/step, 6.16602 hours remaining, 209.199219 MB of memory in use. ENERGY: 1517000 652.9487 1924.9584 1874.5399 108.5394 -212681.3983 18146.7948 0.0000 0.0000 34604.4995 -155369.1177 299.5738 -189973.6172 -155285.0996 300.0151 53.8763 86.2780 562453.8975 6.6485 6.6405 PRESSURE: 1518000 -196.258 8.58052 -195.429 8.57976 22.4107 52.2632 -195.427 52.2619 -21.4248 GPRESSURE: 1518000 -156.607 0.0265594 -166.468 -20.1101 38.4219 52.4201 -120.979 51.7055 26.4269 PRESSAVG: 1518000 -4.16902 -10.5385 6.03186 -10.5385 8.67088 -25.2017 6.03184 -25.2017 -6.09188 GPRESSAVG: 1518000 -4.03964 -10.921 5.70369 -10.3934 8.61292 -25.3478 6.33878 -25.113 -5.98019 TIMING: 1518000 CPU: 3991.13, 0.00260025/step Wall: 3991.13, 0.00260025/step, 6.12649 hours remaining, 209.199219 MB of memory in use. ENERGY: 1518000 633.3660 1926.0850 1870.1552 109.7397 -212523.4597 18149.8636 0.0000 0.0000 34696.5837 -155137.6665 300.3710 -189834.2502 -155048.9506 300.6531 -65.0908 -30.5860 564283.0680 -0.5300 -0.4690 PRESSURE: 1519000 -145.155 90.6251 47.8548 90.625 -240.995 10.2535 47.8553 10.2523 -55.9472 GPRESSURE: 1519000 -105.71 80.7524 1.79453 59.9075 -214.126 -10.1111 8.75893 -21.0136 -5.72407 PRESSAVG: 1519000 26.0052 2.95042 1.00857 2.95047 -21.5897 -10.0361 1.0086 -10.0361 -12.4026 GPRESSAVG: 1519000 26.2081 3.44033 0.966621 2.61309 -21.7201 -9.84264 0.688295 -10.502 -12.4085 TIMING: 1519000 CPU: 3993.73, 0.00259613/step Wall: 3993.73, 0.00259613/step, 6.11604 hours remaining, 209.199219 MB of memory in use. ENERGY: 1519000 632.9637 1956.8512 1863.4215 117.7122 -212428.6497 17879.1319 0.0000 0.0000 34592.9993 -155385.5700 299.4743 -189978.5693 -155284.6496 300.5278 -147.3655 -108.5202 562755.5615 -2.6623 -2.6402 PRESSURE: 1520000 97.3809 88.0699 154.907 88.0684 -219.423 -2.47771 154.907 -2.47799 147.75 GPRESSURE: 1520000 136.038 76.3315 212.439 55.1581 -213.083 7.58104 133.491 -26.3696 198.042 PRESSAVG: 1520000 -26.9355 -0.985407 -19.0703 -0.985428 -32.9466 10.515 -19.0704 10.5151 62.5724 GPRESSAVG: 1520000 -27.0045 -1.25275 -19.0229 -1.28733 -32.7289 10.0745 -19.0173 11.3601 62.2787 TIMING: 1520000 CPU: 3996.33, 0.00260292/step Wall: 3996.33, 0.00260292/step, 6.13133 hours remaining, 209.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520000 678.8730 1834.3425 1853.1544 110.6808 -212738.4598 18133.1070 0.0000 0.0000 34881.6001 -155246.7020 301.9727 -190128.3021 -155148.7759 299.8536 8.5696 40.3324 562812.2220 0.8968 0.8485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1520000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1520000 WRITING COORDINATES TO RESTART FILE AT STEP 1520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4000.5 LDB: ============== END OF LOAD BALANCING =============== 4000.5 LDB: =============== DONE WITH MIGRATION ================ 4000.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4000.76 LDB: Largest compute 5797 load 0.025781 is 21.5% of average load 0.120102 LDB: Average compute 0.001365 is 1.1% of average load 0.120102 LDB: TIME 4000.76 LOAD: AVG 0.120102 MAX 0.169714 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.02 MB LDB: TIME 4000.76 LOAD: AVG 0.120102 MAX 0.169714 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.09 MB LDB: TIME 4000.76 LOAD: AVG 0.120102 MAX 0.169714 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.09 MB LDB: ============== END OF LOAD BALANCING =============== 4000.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4000.77 PRESSURE: 1521000 211.282 -141.608 -22.5674 -141.607 132.42 -139.946 -22.568 -139.946 -178.77 GPRESSURE: 1521000 171.666 -157.153 -36.4701 -92.1274 186.698 -55.8464 47.4096 -223.595 -90.4327 PRESSAVG: 1521000 -5.02723 -9.60169 8.6115 -9.60166 -3.8325 -40.9207 8.61148 -40.9207 22.0168 GPRESSAVG: 1521000 -5.10535 -9.50505 8.90372 -9.31165 -3.65277 -40.7622 8.46631 -41.0738 22.0511 TIMING: 1521000 CPU: 3998.96, 0.00262975/step Wall: 3998.96, 0.00262975/step, 6.19379 hours remaining, 209.578125 MB of memory in use. ENERGY: 1521000 615.4790 1859.4117 1873.2595 104.3301 -212838.2734 18180.7470 0.0000 0.0000 34546.4065 -155658.6395 299.0709 -190205.0460 -155567.1848 299.8231 54.9774 89.3103 563266.3678 4.3857 4.4310 PRESSURE: 1522000 -79.0036 58.248 48.5167 58.2469 15.8802 118.92 48.5183 118.92 74.6991 GPRESSURE: 1522000 -19.2904 -31.6914 106.82 10.9602 10.2714 83.7303 22.2413 109.995 100.513 PRESSAVG: 1522000 4.24229 -18.1335 -20.5365 -18.1335 5.07186 19.8222 -20.5365 19.8222 -4.82121 GPRESSAVG: 1522000 4.00094 -18.142 -20.6509 -18.0858 5.02574 20.1793 -20.5033 19.6182 -4.81659 TIMING: 1522000 CPU: 4001.56, 0.00259917/step Wall: 4001.56, 0.00259917/step, 6.12105 hours remaining, 209.578125 MB of memory in use. ENERGY: 1522000 636.3323 1923.3687 1865.4453 105.1834 -212816.8983 18057.1677 0.0000 0.0000 34455.2247 -155774.1761 298.2815 -190229.4008 -155680.7266 299.2001 3.8586 30.4981 561906.4421 1.4976 1.4034 PRESSURE: 1523000 71.4937 -19.2863 -12.8937 -19.2858 101.47 -161.714 -12.8952 -161.713 252.474 GPRESSURE: 1523000 96.4494 -20.4137 -48.9626 -44.5539 136.483 -144.714 -30.2741 -239.393 308.581 PRESSAVG: 1523000 9.01551 -10.5231 12.3474 -10.5231 6.70978 -20.4444 12.3474 -20.4444 -10.4469 GPRESSAVG: 1523000 8.89175 -10.4399 12.3769 -10.387 6.52713 -20.7455 12.5625 -20.2259 -10.3226 TIMING: 1523000 CPU: 4004.16, 0.00259563/step Wall: 4004.16, 0.00259563/step, 6.11199 hours remaining, 209.578125 MB of memory in use. ENERGY: 1523000 668.0701 1847.9597 1891.6841 108.9360 -213126.3444 18499.1275 0.0000 0.0000 34641.8886 -155468.6784 299.8975 -190110.5670 -155377.9707 299.5714 141.8126 180.5047 561881.1434 1.7595 1.6987 PRESSURE: 1524000 -173.972 -83.4542 204.886 -83.4551 -217.579 45.6238 204.885 45.6228 -128.216 GPRESSURE: 1524000 -68.1845 -65.4935 131.061 -38.8603 -230.61 -28.6068 340.824 104.226 -122.855 PRESSAVG: 1524000 -3.27189 10.9242 -1.8085 10.9241 9.85145 19.8212 -1.80849 19.8213 9.68052 GPRESSAVG: 1524000 -3.23404 10.6679 -1.96462 10.7166 10.1074 19.9164 -1.85323 19.8538 9.52366 TIMING: 1524000 CPU: 4006.76, 0.00260198/step Wall: 4006.76, 0.00260198/step, 6.12622 hours remaining, 209.578125 MB of memory in use. ENERGY: 1524000 649.2327 1864.8487 1862.1414 105.4050 -212867.2117 17979.5252 0.0000 0.0000 34820.5415 -155585.5171 301.4441 -190406.0586 -155483.2061 299.5591 -173.2557 -140.5498 562394.8672 5.4200 5.4657 LDB: ============= START OF LOAD BALANCING ============== 4010.9 LDB: ============== END OF LOAD BALANCING =============== 4010.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4010.9 LDB: ============= START OF LOAD BALANCING ============== 4011.17 LDB: Largest compute 5797 load 0.025566 is 21.3% of average load 0.120169 LDB: Average compute 0.001369 is 1.1% of average load 0.120169 LDB: TIME 4011.17 LOAD: AVG 0.120169 MAX 0.172019 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.094 MB LDB: TIME 4011.17 LOAD: AVG 0.120169 MAX 0.172019 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: TIME 4011.17 LOAD: AVG 0.120169 MAX 0.172019 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: ============== END OF LOAD BALANCING =============== 4011.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4011.18 PRESSURE: 1525000 -70.423 -12.4898 42.3524 -12.4903 -43.0284 -63.5621 42.352 -63.5631 -112.049 GPRESSURE: 1525000 -51.3796 12.5052 95.5916 -39.3376 26.403 -178.118 40.6948 -17.9255 -96.2147 PRESSAVG: 1525000 -1.47893 4.37384 5.81649 4.37387 -31.1876 2.18753 5.81647 2.18757 23.1968 GPRESSAVG: 1525000 -1.25369 4.40975 6.0308 4.76527 -31.2194 2.07182 5.76467 1.85337 22.9804 TIMING: 1525000 CPU: 4009.37, 0.00261045/step Wall: 4009.37, 0.00261045/step, 6.14543 hours remaining, 211.003906 MB of memory in use. ENERGY: 1525000 614.2211 1854.3495 1858.6539 107.4213 -212785.4185 18005.7896 0.0000 0.0000 34681.5892 -155663.3939 300.2412 -190344.9831 -155568.3788 299.5535 -75.1670 -40.3971 561430.6623 -3.1566 -3.1642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1525000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1525000 WRITING COORDINATES TO RESTART FILE AT STEP 1525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1526000 141.714 -75.3803 -87.9044 -75.381 38.0654 -80.3647 -87.9045 -80.3635 -276.742 GPRESSURE: 1526000 143.738 -115.942 -35.7838 -24.6263 66.1592 -71.1729 -138.082 -102.071 -204.273 PRESSAVG: 1526000 29.8867 -23.3093 -21.9852 -23.3093 -15.6488 11.2835 -21.9853 11.2835 -19.0693 GPRESSAVG: 1526000 29.6408 -23.2196 -21.8791 -23.0854 -15.5604 11.2901 -21.9317 11.6606 -18.968 TIMING: 1526000 CPU: 4012.01, 0.0026437/step Wall: 4012.01, 0.0026437/step, 6.22297 hours remaining, 211.003906 MB of memory in use. ENERGY: 1526000 632.6488 1819.5533 1839.6931 107.7131 -213100.7188 18260.8741 0.0000 0.0000 34804.2621 -155635.9743 301.3032 -190440.2364 -155542.3914 299.2030 -32.3208 1.8747 562304.8634 -1.6105 -1.6292 PRESSURE: 1527000 -25.5088 -29.8095 69.3311 -29.8102 -103.075 -108.122 69.3318 -108.123 38.2551 GPRESSURE: 1527000 8.621 22.8866 15.9454 -27.7621 -60.3536 -152.032 38.5233 -23.7436 47.6345 PRESSAVG: 1527000 19.0526 33.6575 -0.513946 33.6575 35.5463 15.7958 -0.513936 15.7959 -42.9205 GPRESSAVG: 1527000 19.1241 33.5636 -0.95492 33.6167 35.6512 15.9374 -0.261189 15.5737 -43.1068 TIMING: 1527000 CPU: 4014.62, 0.00260292/step Wall: 4014.62, 0.00260292/step, 6.12626 hours remaining, 211.003906 MB of memory in use. ENERGY: 1527000 625.5198 1863.8702 1843.8571 103.5462 -212263.1419 17942.4641 0.0000 0.0000 34351.5753 -155532.3091 297.3842 -189883.8844 -155432.6366 299.1301 -30.1097 -1.3660 562567.4920 3.8928 3.8895 PRESSURE: 1528000 -77.9366 44.6711 -18.6656 44.6703 -24.1173 8.63411 -18.6654 8.63458 -152.14 GPRESSURE: 1528000 -84.8293 19.4207 -20.8297 86.5916 8.71812 -20.1947 55.8652 16.6386 -103.508 PRESSAVG: 1528000 -3.42459 -4.96097 -22.5463 -4.96096 40.5008 10.9364 -22.5462 10.9365 -18.4363 GPRESSAVG: 1528000 -3.21256 -4.84806 -22.1927 -5.35498 40.4561 10.8788 -23.009 11.293 -18.6389 TIMING: 1528000 CPU: 4017.22, 0.00260338/step Wall: 4017.22, 0.00260338/step, 6.12662 hours remaining, 211.003906 MB of memory in use. ENERGY: 1528000 659.9156 1930.5068 1880.2242 105.4597 -212346.3399 17916.7030 0.0000 0.0000 34294.1373 -155559.3934 296.8870 -189853.5307 -155466.4311 299.3743 -84.7312 -59.8732 562611.7191 6.2133 6.2016 LDB: ============= START OF LOAD BALANCING ============== 4021.36 LDB: ============== END OF LOAD BALANCING =============== 4021.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4021.37 LDB: ============= START OF LOAD BALANCING ============== 4021.63 LDB: Largest compute 5797 load 0.026072 is 21.7% of average load 0.120170 LDB: Average compute 0.001370 is 1.1% of average load 0.120170 LDB: TIME 4021.63 LOAD: AVG 0.12017 MAX 0.170043 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 4021.63 LOAD: AVG 0.12017 MAX 0.170043 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 4021.63 LOAD: AVG 0.12017 MAX 0.170043 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4021.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4021.64 PRESSURE: 1529000 -166.867 72.0253 -140.751 72.0258 -50.3059 19.9273 -140.749 19.9275 -84.458 GPRESSURE: 1529000 -151.178 65.3514 -63.7171 95.1941 -33.0364 -4.24797 -170.257 82.293 -28.8635 PRESSAVG: 1529000 32.1148 -4.48309 -8.96569 -4.48305 1.95081 -5.0315 -8.96567 -5.03146 -36.6629 GPRESSAVG: 1529000 32.1764 -3.93669 -9.07854 -4.91786 1.94618 -5.07654 -8.81483 -5.27647 -36.5969 TIMING: 1529000 CPU: 4019.84, 0.00261942/step Wall: 4019.84, 0.00261942/step, 6.16363 hours remaining, 209.960938 MB of memory in use. ENERGY: 1529000 612.7139 1831.1616 1861.5752 105.8638 -212777.4724 18198.3245 0.0000 0.0000 34660.3554 -155507.4780 300.0574 -190167.8334 -155419.4053 299.9465 -100.5435 -71.0260 563691.6335 -0.8657 -0.8248 PRESSURE: 1530000 54.7762 62.0045 101.482 62.0052 -118.159 79.4449 101.482 79.446 69.7463 GPRESSURE: 1530000 80.5683 78.0559 146.112 -8.64381 -113.397 41.5302 72.8697 9.02171 152.405 PRESSAVG: 1530000 20.112 -25.3754 23.8122 -25.3754 -4.39864 -9.37538 23.8122 -9.37542 3.37745 GPRESSAVG: 1530000 19.9681 -25.5824 24.0356 -25.4418 -4.40869 -9.53567 23.9381 -8.78541 3.50973 TIMING: 1530000 CPU: 4022.44, 0.00260054/step Wall: 4022.44, 0.00260054/step, 6.11848 hours remaining, 210.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530000 619.5411 1878.4353 1850.5450 102.6883 -212771.7445 18098.9388 0.0000 0.0000 34537.6838 -155683.9122 298.9954 -190221.5960 -155587.1623 299.0184 2.1213 39.8590 561986.9011 6.3636 6.3564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1530000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1530000 WRITING COORDINATES TO RESTART FILE AT STEP 1530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1531000 -50.5538 -2.43148 -51.6575 -2.43239 16.873 -132.645 -51.6583 -132.645 -97.6602 GPRESSURE: 1531000 -7.24656 -4.55602 18.0098 33.2872 -3.62531 -75.881 -101.886 -252.021 -15.182 PRESSAVG: 1531000 -7.96862 -6.97075 15.9864 -6.97075 14.595 20.1399 15.9864 20.1398 -0.46187 GPRESSAVG: 1531000 -7.81586 -7.4019 16.3316 -6.59864 14.6475 20.5378 15.4804 19.8671 -0.382485 TIMING: 1531000 CPU: 4025.09, 0.00264953/step Wall: 4025.09, 0.00264953/step, 6.23303 hours remaining, 210.160156 MB of memory in use. ENERGY: 1531000 663.0360 1945.0389 1866.9543 105.2957 -212601.7565 18083.8426 0.0000 0.0000 34589.4611 -155348.1279 299.4436 -189937.5890 -155258.2786 299.8134 -43.7803 -8.6846 562188.3688 2.0548 2.1497 PRESSURE: 1532000 79.713 92.3315 37.0597 92.3314 19.8593 -4.62468 37.0596 -4.62547 116.222 GPRESSURE: 1532000 120.452 156.491 -75.9583 33.3556 53.3013 66.8022 137.923 67.0142 143.464 PRESSAVG: 1532000 -19.5613 -12.4266 15.0084 -12.4266 -32.0806 -7.57322 15.0084 -7.57327 40.4735 GPRESSAVG: 1532000 -19.5322 -12.3463 14.6977 -12.797 -32.0252 -7.60586 15.3616 -8.06611 40.5383 TIMING: 1532000 CPU: 4027.69, 0.00260245/step Wall: 4027.69, 0.00260245/step, 6.12154 hours remaining, 210.160156 MB of memory in use. ENERGY: 1532000 640.6170 1857.5768 1841.6432 98.5224 -212613.9418 18157.7001 0.0000 0.0000 34709.8883 -155307.9940 300.4862 -190017.8823 -155216.6127 300.2975 71.9313 105.7389 561904.2624 -3.7228 -3.6731 LDB: ============= START OF LOAD BALANCING ============== 4031.84 LDB: ============== END OF LOAD BALANCING =============== 4031.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4031.84 LDB: ============= START OF LOAD BALANCING ============== 4032.1 LDB: Largest compute 5797 load 0.026378 is 21.9% of average load 0.120205 LDB: Average compute 0.001364 is 1.1% of average load 0.120205 LDB: TIME 4032.1 LOAD: AVG 0.120205 MAX 0.172364 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 4032.1 LOAD: AVG 0.120205 MAX 0.172364 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: TIME 4032.1 LOAD: AVG 0.120205 MAX 0.172364 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4032.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4032.11 PRESSURE: 1533000 280.719 56.4707 151.121 56.4703 -23.0823 2.53732 151.121 2.53696 -314.871 GPRESSURE: 1533000 324.407 9.2514 157.859 44.3481 -67.5587 -2.95266 192.297 62.9223 -209.555 PRESSAVG: 1533000 -25.4529 -3.87237 -8.26104 -3.87239 -30.1307 20.396 -8.26106 20.3961 40.9691 GPRESSAVG: 1533000 -25.3899 -3.50552 -8.33576 -3.74771 -30.1015 20.2064 -8.24367 20.2966 41.111 TIMING: 1533000 CPU: 4030.3, 0.00261236/step Wall: 4030.3, 0.00261236/step, 6.14412 hours remaining, 210.359375 MB of memory in use. ENERGY: 1533000 634.3538 1856.8707 1872.8620 100.8401 -212419.4987 17952.3889 0.0000 0.0000 34609.2332 -155392.9500 299.6148 -190002.1832 -155299.7337 300.4817 -19.0781 15.7645 562839.8996 -4.8715 -4.7934 PRESSURE: 1534000 -0.426682 -29.4557 -87.1359 -29.4563 -4.3978 -43.0404 -87.1357 -43.04 -179.617 GPRESSURE: 1534000 30.1191 -76.0602 -127.567 -9.15749 32.6354 -65.789 -125.278 -68.1976 -144.617 PRESSAVG: 1534000 5.50051 -24.5014 2.17643 -24.5014 -15.8184 33.2063 2.17639 33.2063 28.6782 GPRESSAVG: 1534000 5.43729 -24.7604 2.51647 -24.3358 -15.9481 32.9834 2.40994 33.2742 28.6305 TIMING: 1534000 CPU: 4032.91, 0.00260406/step Wall: 4032.91, 0.00260406/step, 6.12389 hours remaining, 210.429688 MB of memory in use. ENERGY: 1534000 655.2278 1839.0737 1879.4830 98.9301 -212705.6584 18225.2811 0.0000 0.0000 34514.5923 -155493.0704 298.7955 -190007.6627 -155401.3831 299.7525 -61.4806 -27.2874 563145.7684 6.1201 6.0399 PRESSURE: 1535000 -65.5169 -128.208 -5.63657 -128.207 -283.371 131.136 -5.63625 131.134 18.968 GPRESSURE: 1535000 -66.9186 -35.8882 8.13363 -195.455 -194.711 27.81 39.6423 222.943 19.9763 PRESSAVG: 1535000 -22.8415 -5.21647 -17.238 -5.21646 32.5955 -11.5925 -17.238 -11.5925 16.8153 GPRESSAVG: 1535000 -22.7547 -4.79327 -17.3439 -5.13822 32.887 -11.7647 -17.2275 -11.6425 16.7579 TIMING: 1535000 CPU: 4035.51, 0.00260323/step Wall: 4035.51, 0.00260323/step, 6.12121 hours remaining, 210.429688 MB of memory in use. ENERGY: 1535000 646.1805 1899.9050 1834.4637 102.1204 -213045.4309 18155.5757 0.0000 0.0000 34742.8532 -155664.3325 300.7715 -190407.1857 -155572.0737 299.7793 -109.9732 -80.5511 560820.0445 8.8564 8.9634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1535000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1535000 WRITING COORDINATES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1536000 32.1489 -263.231 30.2424 -263.232 -236.601 -24.8 30.2419 -24.8017 97.8997 GPRESSURE: 1536000 40.6212 -236.808 92.6545 -253.64 -158.613 -56.3284 -16.9054 -55.8114 99.1063 PRESSAVG: 1536000 -19.8502 -22.6103 1.70571 -22.6103 -29.583 9.77498 1.7057 9.77494 33.0765 GPRESSAVG: 1536000 -19.8257 -23.0345 1.63336 -22.6091 -29.6893 9.78278 1.22748 10.0995 33.2716 TIMING: 1536000 CPU: 4038.17, 0.00266034/step Wall: 4038.17, 0.00266034/step, 6.25475 hours remaining, 210.429688 MB of memory in use. ENERGY: 1536000 607.2131 1816.4575 1851.4581 111.2364 -212979.6292 17958.9276 0.0000 0.0000 34600.9267 -156033.4099 299.5429 -190634.3366 -155931.7786 299.2381 -35.5175 -6.2952 560301.7140 -5.4522 -5.4145 LDB: ============= START OF LOAD BALANCING ============== 4042.32 LDB: ============== END OF LOAD BALANCING =============== 4042.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4042.32 LDB: ============= START OF LOAD BALANCING ============== 4042.58 LDB: Largest compute 5797 load 0.025393 is 21.1% of average load 0.120159 LDB: Average compute 0.001365 is 1.1% of average load 0.120159 LDB: TIME 4042.58 LOAD: AVG 0.120159 MAX 0.172195 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.227 MB LDB: TIME 4042.58 LOAD: AVG 0.120159 MAX 0.172195 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.301 MB LDB: TIME 4042.58 LOAD: AVG 0.120159 MAX 0.172195 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.301 MB LDB: ============== END OF LOAD BALANCING =============== 4042.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4042.59 PRESSURE: 1537000 19.6714 113.29 136.87 113.289 48.366 50.8249 136.871 50.8231 157.51 GPRESSURE: 1537000 87.4844 103.372 107.889 98.3389 40.1029 89.0523 131.584 9.2624 195.247 PRESSAVG: 1537000 -37.3252 -16.1038 -3.43443 -16.1039 -28.2169 -2.76668 -3.43443 -2.7667 47.1175 GPRESSAVG: 1537000 -36.9524 -15.8802 -3.56517 -16.558 -28.5572 -2.56165 -3.23462 -2.60939 47.0633 TIMING: 1537000 CPU: 4040.79, 0.00261256/step Wall: 4040.79, 0.00261256/step, 6.1417 hours remaining, 208.625000 MB of memory in use. ENERGY: 1537000 683.6954 1873.0278 1832.2474 112.3131 -213404.4834 18363.4832 0.0000 0.0000 34304.5504 -156235.1661 296.9771 -190539.7165 -156141.2875 298.4743 75.1826 107.6114 560409.5448 -6.1416 -6.1488 PRESSURE: 1538000 -90.5455 72.051 -76.9693 72.0498 -256.881 229.548 -76.9688 229.549 -174.489 GPRESSURE: 1538000 -55.6053 47.2338 12.0527 108.632 -228.389 170.057 -118.749 266.04 -136.321 PRESSAVG: 1538000 26.4811 10.976 17.5779 10.976 -5.3654 -1.90167 17.5779 -1.90168 -1.29324 GPRESSAVG: 1538000 26.0641 11.0278 17.9432 11.5066 -4.81422 -2.06523 17.8331 -2.2011 -1.12944 TIMING: 1538000 CPU: 4043.37, 0.00258827/step Wall: 4043.37, 0.00258827/step, 6.08388 hours remaining, 208.828125 MB of memory in use. ENERGY: 1538000 645.5280 1880.1375 1826.5796 110.3669 -212904.0546 18028.5673 0.0000 0.0000 34604.3712 -155808.5041 299.5727 -190412.8752 -155716.8286 298.4911 -173.9719 -140.1050 562245.7844 6.6075 6.7068 PRESSURE: 1539000 -109.995 16.1153 -131.674 16.1154 -102.451 -51.6369 -131.674 -51.6372 -246.375 GPRESSURE: 1539000 -47.3466 -39.9792 -181.581 79.6535 -113.325 -71.0796 -38.9862 -76.6034 -204.121 PRESSAVG: 1539000 13.6347 6.13584 -7.12348 6.13585 15.94 14.3927 -7.1235 14.3927 -34.9785 GPRESSAVG: 1539000 13.9432 5.69767 -7.27027 6.20959 16.1571 14.2262 -7.55156 15.0102 -35.1336 TIMING: 1539000 CPU: 4045.97, 0.00259878/step Wall: 4045.97, 0.00259878/step, 6.10786 hours remaining, 208.828125 MB of memory in use. ENERGY: 1539000 663.3987 1938.4540 1879.9145 108.4161 -212756.9628 17885.8961 0.0000 0.0000 34412.5244 -155868.3591 297.9119 -190280.8835 -155769.2045 299.3214 -152.9406 -121.5974 562402.5447 -1.8013 -1.6778 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1540000 WRITING COORDINATES TO RESTART FILE AT STEP 1540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1540000 -389.127 150.725 -112.895 150.725 -180.239 169.01 -112.895 169.011 -123.601 GPRESSURE: 1540000 -301.143 71.988 -95.8989 99.9418 -204.5 289.276 -119.995 117.284 -101.587 PRESSAVG: 1540000 46.9137 18.9937 -3.32233 18.9937 -32.49 -20.7641 -3.32231 -20.7641 -16.743 GPRESSAVG: 1540000 46.8852 19.6101 -3.46141 19.0733 -32.94 -20.8454 -3.13579 -20.7661 -16.2846 TIMING: 1540000 CPU: 4048.62, 0.00265136/step Wall: 4048.62, 0.00265137/step, 6.23071 hours remaining, 208.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540000 659.9259 1887.8960 1880.1407 96.3423 -212598.5419 17881.3979 0.0000 0.0000 34375.3476 -155817.4916 297.5900 -190192.8391 -155731.4236 299.1274 -230.9888 -202.4101 563676.4046 -0.7731 -0.7798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1540000 LDB: ============= START OF LOAD BALANCING ============== 4052.77 LDB: ============== END OF LOAD BALANCING =============== 4052.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4052.77 LDB: ============= START OF LOAD BALANCING ============== 4053.03 LDB: Largest compute 5797 load 0.027880 is 23.2% of average load 0.120121 LDB: Average compute 0.001367 is 1.1% of average load 0.120121 LDB: TIME 4053.04 LOAD: AVG 0.120121 MAX 0.172856 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.145 MB LDB: TIME 4053.04 LOAD: AVG 0.120121 MAX 0.172856 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: TIME 4053.04 LOAD: AVG 0.120121 MAX 0.172856 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4053.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4053.05 PRESSURE: 1541000 -42.1991 -43.2531 57.0545 -43.2537 1.56629 40.4761 57.0548 40.4748 -123.943 GPRESSURE: 1541000 -20.0185 52.8852 -6.08683 -87.9523 -4.36153 125.358 100.695 42.5412 -47.0036 PRESSAVG: 1541000 -19.5327 7.31752 7.2591 7.31753 -13.1645 -1.81493 7.25907 -1.81496 30.6883 GPRESSAVG: 1541000 -19.5895 7.70715 7.71053 7.05404 -12.939 -1.66176 7.23515 -2.23647 30.3968 TIMING: 1541000 CPU: 4051.25, 0.00262385/step Wall: 4051.25, 0.00262385/step, 6.16531 hours remaining, 208.890625 MB of memory in use. ENERGY: 1541000 638.1693 1857.7410 1826.9144 106.2989 -213186.3576 18217.4962 0.0000 0.0000 34648.7297 -155891.0081 299.9567 -190539.7378 -155801.3868 298.9337 -54.8586 -23.7945 563242.9715 -0.6696 -0.7106 PRESSURE: 1542000 -1.16968 -123.531 221.076 -123.532 -108.239 -70.9662 221.076 -70.9651 -86.0334 GPRESSURE: 1542000 12.2929 -143.719 158.298 -112.483 -68.436 -75.511 227.359 -103.442 -39.3627 PRESSAVG: 1542000 -15.0588 -6.47696 -12.9498 -6.47694 -2.00264 14.807 -12.9498 14.807 21.0903 GPRESSAVG: 1542000 -14.9488 -6.57995 -13.0876 -6.7427 -1.97623 14.7163 -12.8677 15.0888 20.9447 TIMING: 1542000 CPU: 4053.85, 0.00260626/step Wall: 4053.85, 0.00260626/step, 6.12327 hours remaining, 209.089844 MB of memory in use. ENERGY: 1542000 668.7961 1938.3577 1834.3914 111.9278 -212783.5925 18035.0800 0.0000 0.0000 34291.4631 -155903.5764 296.8638 -190195.0395 -155812.0772 298.2088 -65.1473 -31.8353 562446.7725 1.3429 1.3399 PRESSURE: 1543000 183.366 57.2479 109.701 57.2469 31.7026 -37.1674 109.701 -37.1667 -213.296 GPRESSURE: 1543000 178.469 103.486 148.714 68.9491 117.687 -43.1511 192.005 -83.5258 -202.579 PRESSAVG: 1543000 -33.6827 4.21832 1.56329 4.21835 -0.56964 -17.4451 1.5633 -17.4451 35.3114 GPRESSAVG: 1543000 -33.4551 4.29811 1.5377 4.334 -0.701177 -16.802 1.63906 -17.4927 35.0417 TIMING: 1543000 CPU: 4056.45, 0.00259714/step Wall: 4056.45, 0.00259714/step, 6.10112 hours remaining, 209.089844 MB of memory in use. ENERGY: 1543000 624.6710 1912.6479 1852.8868 115.7880 -212843.4690 18202.5515 0.0000 0.0000 34730.2381 -155404.6858 300.6623 -190134.9239 -155309.4826 299.9704 0.5909 31.1920 561867.6210 0.3530 0.2951 PRESSURE: 1544000 53.4164 -93.3397 31.9332 -93.3395 -73.0794 -117.165 31.9326 -117.166 24.7392 GPRESSURE: 1544000 70.98 -111.264 79.74 22.1385 -7.27274 -147.239 54.5365 -99.5422 53.3417 PRESSAVG: 1544000 -13.4558 -44.2205 16.5412 -44.2204 39.764 5.54358 16.5412 5.54358 -20.811 GPRESSAVG: 1544000 -13.6544 -44.2772 16.285 -43.7949 39.9052 5.04707 16.3983 5.67768 -20.755 TIMING: 1544000 CPU: 4059.05, 0.00259678/step Wall: 4059.05, 0.00259678/step, 6.09956 hours remaining, 209.089844 MB of memory in use. ENERGY: 1544000 668.8374 1852.7183 1870.4734 99.7398 -212448.1842 17999.8605 0.0000 0.0000 34598.1745 -155358.3804 299.5191 -189956.5549 -155260.3070 300.4845 1.6921 39.0163 561621.9360 1.8324 1.8320 LDB: ============= START OF LOAD BALANCING ============== 4063.19 LDB: ============== END OF LOAD BALANCING =============== 4063.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4063.19 LDB: ============= START OF LOAD BALANCING ============== 4063.45 LDB: Largest compute 5797 load 0.028366 is 23.6% of average load 0.120033 LDB: Average compute 0.001368 is 1.1% of average load 0.120033 LDB: TIME 4063.45 LOAD: AVG 0.120033 MAX 0.16952 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.145 MB LDB: TIME 4063.45 LOAD: AVG 0.120033 MAX 0.16952 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.145 MB LDB: TIME 4063.45 LOAD: AVG 0.120033 MAX 0.16952 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.145 MB LDB: ============== END OF LOAD BALANCING =============== 4063.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4063.46 PRESSURE: 1545000 -21.6439 -166.88 -29.789 -166.881 -191.037 -39.1337 -29.7897 -39.1332 43.722 GPRESSURE: 1545000 34.085 -208.603 26.7956 -109.34 -160.849 12.8252 -66.0795 -63.4287 53.3471 PRESSAVG: 1545000 -29.1319 11.794 30.9097 11.794 16.4307 0.592421 30.9097 0.59242 0.137474 GPRESSAVG: 1545000 -28.9742 12.0127 30.7273 11.4515 16.3108 1.4315 31.1354 -0.18248 0.284884 TIMING: 1545000 CPU: 4061.66, 0.00261192/step Wall: 4061.66, 0.00261192/step, 6.13438 hours remaining, 210.941406 MB of memory in use. ENERGY: 1545000 675.8918 1871.2704 1863.2021 103.7597 -212551.7993 17964.2836 0.0000 0.0000 34608.6206 -155464.7710 299.6095 -190073.3917 -155368.5703 300.5056 -56.3196 -24.4723 560770.1241 -4.1879 -4.1262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1545000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1545000 WRITING COORDINATES TO RESTART FILE AT STEP 1545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1546000 -14.6344 -128.821 200.449 -128.822 -140.399 -78.5102 200.448 -78.5093 -101.568 GPRESSURE: 1546000 -25.5108 -147.245 191.481 -59.7177 -121.062 -71.8685 162.147 -57.8475 -16.7785 PRESSAVG: 1546000 -11.4105 -0.709626 6.18736 -0.709661 14.2106 -55.4387 6.18738 -55.4387 0.861785 GPRESSAVG: 1546000 -11.4486 -0.932287 6.75262 -0.511967 14.3967 -56.0612 6.19346 -55.344 0.704643 TIMING: 1546000 CPU: 4064.33, 0.00266979/step Wall: 4064.33, 0.00266979/step, 6.26955 hours remaining, 211.011719 MB of memory in use. ENERGY: 1546000 631.4885 1843.9664 1833.8339 103.9267 -212884.0698 18222.4040 0.0000 0.0000 34781.6707 -155466.7795 301.1076 -190248.4502 -155371.6088 300.0857 -85.5337 -54.4504 562601.7763 1.2206 1.2176 PRESSURE: 1547000 -15.4592 -261.89 16.1287 -261.889 -75.7032 114.759 16.127 114.759 -70.6384 GPRESSURE: 1547000 48.9384 -197.074 -116.706 -284.676 -37.4686 49.9678 100.154 177.434 -71.4202 PRESSAVG: 1547000 -14.2877 -23.9246 -19.609 -23.9246 -1.6826 -32.3854 -19.609 -32.3855 25.42 GPRESSAVG: 1547000 -14.2146 -23.4714 -19.8885 -24.4444 -1.59937 -32.75 -19.7763 -32.2979 25.4501 TIMING: 1547000 CPU: 4066.93, 0.00259803/step Wall: 4066.93, 0.00259803/step, 6.10031 hours remaining, 211.011719 MB of memory in use. ENERGY: 1547000 657.2199 1865.3244 1828.3201 113.9833 -213132.5924 18307.9808 0.0000 0.0000 34807.0103 -155552.7536 301.3270 -190359.7639 -155464.3831 299.5306 -53.9336 -19.9835 563267.7277 3.1499 3.2120 PRESSURE: 1548000 -42.7531 -86.7794 -44.2148 -86.7805 9.31333 -18.1208 -44.2136 -18.1193 119.856 GPRESSURE: 1548000 19.99 -140.659 -1.61744 1.31158 2.9196 -15.353 -151.691 -119.268 150.114 PRESSAVG: 1548000 4.04964 -30.4082 3.49187 -30.4082 19.713 14.5681 3.49187 14.5681 -18.7008 GPRESSAVG: 1548000 3.89077 -30.7668 3.7622 -29.8715 19.5094 14.9805 3.4149 14.6916 -18.6354 TIMING: 1548000 CPU: 4069.53, 0.00259967/step Wall: 4069.53, 0.00259967/step, 6.10345 hours remaining, 211.011719 MB of memory in use. ENERGY: 1548000 633.1158 1856.0758 1859.2846 106.4417 -213031.8437 18246.3391 0.0000 0.0000 34681.7582 -155648.8286 300.2426 -190330.5868 -155554.6761 299.5339 28.8054 57.6746 562271.5828 1.6873 1.5882 LDB: ============= START OF LOAD BALANCING ============== 4073.67 LDB: ============== END OF LOAD BALANCING =============== 4073.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4073.67 LDB: ============= START OF LOAD BALANCING ============== 4073.93 LDB: Largest compute 5797 load 0.027372 is 22.8% of average load 0.120134 LDB: Average compute 0.001365 is 1.1% of average load 0.120134 LDB: TIME 4073.93 LOAD: AVG 0.120134 MAX 0.172508 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 4073.94 LOAD: AVG 0.120134 MAX 0.172508 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.852 MB LDB: TIME 4073.94 LOAD: AVG 0.120134 MAX 0.172508 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.852 MB LDB: ============== END OF LOAD BALANCING =============== 4073.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4073.94 PRESSURE: 1549000 -347.042 37.1875 -6.59581 37.1878 -141.47 -115.828 -6.59685 -115.828 -233.04 GPRESSURE: 1549000 -262.617 56.2419 -10.3624 2.10003 -184.091 -113.872 -60.8871 -120.903 -188.927 PRESSAVG: 1549000 -30.6084 -16.2346 13.978 -16.2346 25.1836 10.7424 13.978 10.7424 -2.64674 GPRESSAVG: 1549000 -30.7279 -15.7024 13.9805 -16.2361 25.0838 10.954 13.6518 10.6003 -2.66715 TIMING: 1549000 CPU: 4072.14, 0.00261293/step Wall: 4072.14, 0.00261293/step, 6.13386 hours remaining, 209.773438 MB of memory in use. ENERGY: 1549000 642.6403 1874.7078 1861.0164 108.9183 -212164.1559 17760.5850 0.0000 0.0000 34588.2213 -155328.0668 299.4329 -189916.2881 -155223.6652 299.6736 -240.5173 -211.8783 563949.6266 -2.6905 -2.7704 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1550000 WRITING COORDINATES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1550000 -445.588 14.5294 39.4289 14.5294 -183.664 -26.3348 39.429 -26.3346 -207.937 GPRESSURE: 1550000 -421.653 6.82525 104.337 13.2499 -134.8 -47.9457 -30.9868 -47.8736 -174.533 PRESSAVG: 1550000 -1.16969 1.45264 11.5315 1.45269 27.8 -9.25104 11.5315 -9.25106 -29.2364 GPRESSAVG: 1550000 -1.15883 0.830757 11.3395 1.75291 28.0798 -9.48557 11.8603 -9.40416 -29.6498 TIMING: 1550000 CPU: 4074.76, 0.00261823/step Wall: 4074.76, 0.00261823/step, 6.14556 hours remaining, 209.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550000 663.7316 1880.2874 1865.1173 101.3670 -212342.7684 17916.5179 0.0000 0.0000 34557.1092 -155358.6380 299.1636 -189915.7472 -155273.1908 300.0229 -279.0631 -243.6619 563582.1041 -0.8687 -0.9096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1550000 WRITING VELOCITIES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1551000 -360.817 37.4371 -94.7718 37.4358 -90.6089 -48.9751 -94.7714 -48.9754 246.195 GPRESSURE: 1551000 -302.192 -85.7122 -114.994 140.932 -92.136 6.99858 -82.8914 -91.9997 297.703 PRESSAVG: 1551000 -22.507 -11.5025 0.482703 -11.5026 -40.0351 0.89384 0.482703 0.893821 58.7462 GPRESSAVG: 1551000 -22.5246 -11.0316 0.612632 -12.0047 -40.0222 1.06301 0.451336 0.767029 58.9811 TIMING: 1551000 CPU: 4077.37, 0.00261112/step Wall: 4077.37, 0.00261112/step, 6.12816 hours remaining, 209.773438 MB of memory in use. ENERGY: 1551000 665.7020 1866.0821 1896.6657 120.7307 -212913.5294 18176.4710 0.0000 0.0000 34464.9882 -155722.8898 298.3661 -190187.8780 -155630.6412 299.3698 -68.4103 -32.2082 562177.9473 -1.2653 -1.1886 PRESSURE: 1552000 128.551 -79.0063 -0.96624 -79.0069 186.18 -107.079 -0.965698 -107.08 228.606 GPRESSURE: 1552000 173.701 -47.636 -12.854 -123.096 238.624 -114.937 -38.5415 -161.133 232.33 PRESSAVG: 1552000 -23.0644 14.3672 20.3362 14.3672 27.2843 26.5726 20.3363 26.5727 1.60428 GPRESSAVG: 1552000 -22.8412 14.604 20.3946 14.1002 27.3503 26.5318 20.3061 26.6062 1.42631 TIMING: 1552000 CPU: 4079.97, 0.00260055/step Wall: 4079.97, 0.00260055/step, 6.10261 hours remaining, 209.773438 MB of memory in use. ENERGY: 1552000 622.4800 1912.0325 1867.2053 109.8817 -213455.1466 18430.2909 0.0000 0.0000 34659.9627 -155853.2935 300.0540 -190513.2562 -155755.5374 298.8095 181.1125 214.8850 560290.4427 1.9414 1.9785 LDB: ============= START OF LOAD BALANCING ============== 4084.12 LDB: ============== END OF LOAD BALANCING =============== 4084.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4084.12 LDB: ============= START OF LOAD BALANCING ============== 4084.38 LDB: Largest compute 5797 load 0.028231 is 23.5% of average load 0.120201 LDB: Average compute 0.001364 is 1.1% of average load 0.120201 LDB: TIME 4084.38 LOAD: AVG 0.120201 MAX 0.168288 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.965 MB LDB: TIME 4084.38 LOAD: AVG 0.120201 MAX 0.168288 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: TIME 4084.38 LOAD: AVG 0.120201 MAX 0.168288 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: ============== END OF LOAD BALANCING =============== 4084.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4084.39 PRESSURE: 1553000 -138.308 -160.648 13.2853 -160.647 10.0267 242.877 13.2863 242.879 2.87735 GPRESSURE: 1553000 -77.3277 -147.991 32.9208 -150.118 46.4284 311.743 -45.1313 176.452 0.254783 PRESSAVG: 1553000 0.98594 -10.0588 -11.627 -10.0588 -2.26167 25.5925 -11.627 25.5925 -0.983897 GPRESSAVG: 1553000 1.01839 -9.76887 -12.2486 -9.7113 -2.24635 25.7592 -11.1271 25.5336 -1.15928 TIMING: 1553000 CPU: 4082.58, 0.00261434/step Wall: 4082.58, 0.00261434/step, 6.13427 hours remaining, 210.546875 MB of memory in use. ENERGY: 1553000 611.5973 1904.1593 1858.7380 103.1705 -212878.2637 18024.4219 0.0000 0.0000 34485.5652 -155890.6115 298.5442 -190376.1767 -155796.2427 298.6403 -41.8014 -10.2149 561906.7113 -0.7532 -0.7957 PRESSURE: 1554000 -157.61 100.43 -7.40671 100.431 -274.453 -132.21 -7.40727 -132.212 -135.728 GPRESSURE: 1554000 -134.416 12.2064 112.373 256.287 -225.013 -100.269 -38.7067 -147.394 -97.4398 PRESSAVG: 1554000 0.466757 -1.07059 -9.94828 -1.07062 -24.5724 9.45845 -9.94828 9.4585 2.49936 GPRESSAVG: 1554000 0.583445 -1.27306 -9.83169 -0.985674 -24.7414 9.00364 -9.95699 9.53857 2.60505 TIMING: 1554000 CPU: 4085.18, 0.00259635/step Wall: 4085.18, 0.00259635/step, 6.09132 hours remaining, 210.750000 MB of memory in use. ENERGY: 1554000 665.4302 1941.4472 1854.0803 115.7602 -213150.7661 18149.3248 0.0000 0.0000 34551.4871 -155873.2363 299.1149 -190424.7234 -155779.1264 298.7379 -189.2635 -152.2898 562264.3342 -7.2021 -7.1843 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1555000 WRITING COORDINATES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1555000 -314.967 -128.196 110.495 -128.197 15.2216 -49.158 110.495 -49.1574 128.256 GPRESSURE: 1555000 -300.429 -99.2745 110.984 -45.8212 63.1788 -27.0797 60.1856 -6.24929 164.647 PRESSAVG: 1555000 9.16092 1.99699 -18.6471 1.99699 12.4164 25.5422 -18.6471 25.5421 -19.0254 GPRESSAVG: 1555000 8.97154 2.17117 -18.5692 2.15348 12.9138 25.9145 -18.8726 25.1619 -19.3583 TIMING: 1555000 CPU: 4087.88, 0.00269673/step Wall: 4087.88, 0.00269673/step, 6.32607 hours remaining, 210.875000 MB of memory in use. ENERGY: 1555000 637.8057 1906.0556 1845.7245 111.7312 -213222.7037 18137.5690 0.0000 0.0000 34567.9769 -156015.8407 299.2576 -190583.8177 -155921.2949 298.2905 -57.1631 -24.2009 562448.0398 0.8506 0.8423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1555000 WRITING VELOCITIES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1556000 51.7575 -2.33275 -42.7055 -2.33328 -149.099 154.756 -42.7059 154.755 99.9286 GPRESSURE: 1556000 67.5044 8.40903 -113.358 -39.0758 -98.479 143.549 60.8688 198.19 127.243 PRESSAVG: 1556000 25.5672 -7.34385 1.88067 -7.34385 -5.60724 30.2799 1.88071 30.2799 -8.74398 GPRESSAVG: 1556000 25.7296 -7.81376 1.84233 -7.42781 -6.09066 30.162 2.0965 29.9986 -8.70826 TIMING: 1556000 CPU: 4090.48, 0.00260553/step Wall: 4090.48, 0.00260553/step, 6.11142 hours remaining, 210.875000 MB of memory in use. ENERGY: 1556000 612.9917 1890.2251 1860.1474 110.9143 -212923.9389 18088.1830 0.0000 0.0000 34793.6827 -155567.7948 301.2116 -190361.4775 -155478.7960 299.0662 0.8623 32.0894 561096.5355 3.7386 3.6436 LDB: ============= START OF LOAD BALANCING ============== 4094.63 LDB: ============== END OF LOAD BALANCING =============== 4094.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4094.63 LDB: ============= START OF LOAD BALANCING ============== 4094.89 LDB: Largest compute 5797 load 0.028059 is 23.4% of average load 0.120160 LDB: Average compute 0.001362 is 1.1% of average load 0.120160 LDB: TIME 4094.89 LOAD: AVG 0.12016 MAX 0.170301 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.562 MB LDB: TIME 4094.89 LOAD: AVG 0.12016 MAX 0.170301 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.762 MB LDB: TIME 4094.89 LOAD: AVG 0.12016 MAX 0.170301 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.762 MB LDB: ============== END OF LOAD BALANCING =============== 4094.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4094.9 PRESSURE: 1557000 -269.318 -138.416 -58.5404 -138.417 9.38304 23.8742 -58.5397 23.874 -268.922 GPRESSURE: 1557000 -255.912 -143.02 -144.266 -45.259 86.939 87.9778 -38.3439 -20.2136 -254.984 PRESSAVG: 1557000 -30.0041 -14.7986 -21.878 -14.7986 24.3359 -6.42865 -21.878 -6.42866 14.1434 GPRESSAVG: 1557000 -30.2694 -14.4568 -22.0964 -14.9325 24.4181 -6.70912 -22.0556 -6.12871 14.4247 TIMING: 1557000 CPU: 4093.09, 0.00261189/step Wall: 4093.09, 0.00261189/step, 6.12562 hours remaining, 209.136719 MB of memory in use. ENERGY: 1557000 639.8007 1853.3080 1840.9828 106.8011 -212719.7733 18141.7731 0.0000 0.0000 34650.0151 -155487.0926 299.9678 -190137.1077 -155385.6195 299.5365 -176.2854 -141.3192 564382.2084 2.8251 2.8578 PRESSURE: 1558000 -206.996 15.7908 -3.75122 15.791 -302.73 41.8545 -3.7508 41.8542 -95.0071 GPRESSURE: 1558000 -153.465 30.2312 -47.774 -31.7423 -268.83 45.4195 -74.6175 -51.0441 -92.6102 PRESSAVG: 1558000 -25.3686 -33.3454 -22.3976 -33.3454 -9.36326 7.92348 -22.3976 7.9235 -1.02866 GPRESSAVG: 1558000 -25.3576 -33.4813 -22.5901 -33.0769 -9.14489 8.14605 -22.1853 7.73977 -1.24038 TIMING: 1558000 CPU: 4095.7, 0.00260085/step Wall: 4095.7, 0.00260085/step, 6.099 hours remaining, 209.339844 MB of memory in use. ENERGY: 1558000 628.4868 1851.1553 1861.1635 92.3000 -212290.0961 17688.1501 0.0000 0.0000 34481.2496 -155687.5909 298.5068 -190168.8405 -155589.6651 299.6464 -201.5776 -171.6353 562726.2418 -11.9202 -11.9143 PRESSURE: 1559000 90.7189 -69.1567 161.096 -69.1561 111.806 -111.089 161.095 -111.089 98.9373 GPRESSURE: 1559000 175.532 -102.13 205.419 2.30852 121.986 -147.949 61.7498 -108.952 109.847 PRESSAVG: 1559000 21.7182 5.169 43.2879 5.169 -13.4104 -15.0715 43.2879 -15.0715 8.82062 GPRESSAVG: 1559000 21.8867 5.24872 43.856 4.8081 -13.6883 -15.5181 42.701 -14.8065 8.82117 TIMING: 1559000 CPU: 4098.29, 0.00259933/step Wall: 4098.29, 0.00259933/step, 6.09471 hours remaining, 209.339844 MB of memory in use. ENERGY: 1559000 646.7614 1919.6979 1847.9577 112.5918 -213562.6529 18656.1550 0.0000 0.0000 34498.6209 -155880.8682 298.6572 -190379.4891 -155793.5328 298.5702 100.4876 135.7885 562521.1641 5.7095 5.6732 PRESSURE: 1560000 199.716 76.394 -4.07819 76.3949 -219.871 87.923 -4.07814 87.9222 94.0617 GPRESSURE: 1560000 191.389 45.9824 -104.159 117.27 -194.305 90.142 96.1689 61.2429 174.331 PRESSAVG: 1560000 29.8821 -3.28817 59.8398 -3.2882 -17.8193 -3.17241 59.8398 -3.17232 -14.4355 GPRESSAVG: 1560000 29.7428 -3.52029 59.813 -3.13698 -17.6698 -2.74799 60.2504 -3.28035 -14.5118 TIMING: 1560000 CPU: 4100.89, 0.0025986/step Wall: 4100.89, 0.0025986/step, 6.09227 hours remaining, 209.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560000 599.7598 1897.1354 1850.5734 95.3778 -212594.6523 18170.8158 0.0000 0.0000 34451.8821 -155529.1080 298.2526 -189980.9901 -155430.2930 298.8140 24.6354 57.1386 562740.6528 -0.7909 -0.8130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1560000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1560000 WRITING COORDINATES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4105.08 LDB: ============== END OF LOAD BALANCING =============== 4105.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4105.09 LDB: ============= START OF LOAD BALANCING ============== 4105.35 LDB: Largest compute 5797 load 0.027845 is 23.2% of average load 0.120180 LDB: Average compute 0.001370 is 1.1% of average load 0.120180 LDB: TIME 4105.35 LOAD: AVG 0.12018 MAX 0.169685 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.422 MB LDB: TIME 4105.35 LOAD: AVG 0.12018 MAX 0.169685 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.625 MB LDB: TIME 4105.35 LOAD: AVG 0.12018 MAX 0.169685 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.625 MB LDB: ============== END OF LOAD BALANCING =============== 4105.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4105.36 PRESSURE: 1561000 -414.055 -28.8013 -55.7531 -28.8003 -83.053 -3.21558 -55.7532 -3.216 -112.144 GPRESSURE: 1561000 -369.874 4.58866 -24.83 -40.4618 -68.0793 -3.36852 -110.856 -11.6523 -80.3749 PRESSAVG: 1561000 -9.34202 18.5656 52.5564 18.5657 5.72707 14.3221 52.5564 14.3221 20.3823 GPRESSAVG: 1561000 -9.36864 18.7158 52.2502 18.2429 5.49251 14.1768 52.2416 14.4987 20.6154 TIMING: 1561000 CPU: 4103.56, 0.00266223/step Wall: 4103.56, 0.00266223/step, 6.24071 hours remaining, 209.457031 MB of memory in use. ENERGY: 1561000 695.8987 1889.8553 1874.0874 117.9759 -212659.4297 17867.5896 0.0000 0.0000 34669.5300 -155544.4928 300.1368 -190214.0228 -155441.2562 300.1004 -203.0840 -172.7762 562918.7063 5.5891 5.5798 PRESSURE: 1562000 179.197 -70.0303 48.1713 -70.0307 303.016 -48.1973 48.1701 -48.1984 -70.0786 GPRESSURE: 1562000 174.058 -27.1476 92.581 -133.139 385.534 -137.975 41.0844 -35.0547 -50.9438 PRESSAVG: 1562000 16.5008 -29.9547 15.1676 -29.9546 -1.88693 -7.49668 15.1676 -7.49669 -21.9208 GPRESSAVG: 1562000 16.613 -30.3175 15.7851 -29.6749 -1.95686 -7.54149 15.3847 -7.46181 -22.1102 TIMING: 1562000 CPU: 4106.15, 0.0025954/step Wall: 4106.15, 0.0025954/step, 6.08333 hours remaining, 209.660156 MB of memory in use. ENERGY: 1562000 646.8561 1888.1076 1891.5121 109.3412 -212991.8520 18298.4565 0.0000 0.0000 34741.1795 -155416.3990 300.7571 -190157.5785 -155319.7419 299.8161 137.3781 169.5496 561729.8381 -2.4357 -2.4847 PRESSURE: 1563000 200.635 11.8877 -58.2454 11.8879 9.81163 73.4585 -58.2457 73.4588 214.714 GPRESSURE: 1563000 235.654 -0.314326 15.0392 25.9417 51.2474 146.043 -80.6853 -27.2968 243.111 PRESSAVG: 1563000 3.51302 -17.6357 -12.8521 -17.6357 4.57948 32.207 -12.8521 32.207 9.75597 GPRESSAVG: 1563000 3.3371 -16.8968 -13.2247 -17.6568 4.3673 31.8086 -12.6394 32.3587 10.2204 TIMING: 1563000 CPU: 4108.75, 0.00260226/step Wall: 4108.75, 0.00260226/step, 6.09869 hours remaining, 209.660156 MB of memory in use. ENERGY: 1563000 670.3690 1845.0298 1866.7745 111.8663 -213147.4315 18602.7661 0.0000 0.0000 34622.5026 -155428.1232 299.7297 -190050.6258 -155328.3829 300.6748 141.7200 176.6708 563213.5600 5.9495 5.9749 PRESSURE: 1564000 345.821 22.4091 92.5213 22.4088 256.891 -85.3037 92.521 -85.3027 121.359 GPRESSURE: 1564000 394.624 101.816 -1.30812 -59.9007 260.083 -81.1383 63.2786 -85.2456 177.082 PRESSAVG: 1564000 -16.3053 15.914 -30.6869 15.914 19.1468 15.3951 -30.6869 15.3951 22.1006 GPRESSAVG: 1564000 -15.9447 15.5979 -31.2623 15.9989 19.348 15.8552 -30.7163 15.4063 21.7786 TIMING: 1564000 CPU: 4111.35, 0.00259426/step Wall: 4111.35, 0.00259426/step, 6.07922 hours remaining, 209.660156 MB of memory in use. ENERGY: 1564000 642.9593 1857.6901 1854.1273 105.0460 -213328.1735 18483.3779 0.0000 0.0000 34799.5654 -155585.4075 301.2625 -190384.9729 -155494.0172 300.0421 241.3571 277.2630 559380.7676 8.3140 8.3940 LDB: ============= START OF LOAD BALANCING ============== 4115.49 LDB: ============== END OF LOAD BALANCING =============== 4115.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4115.49 LDB: ============= START OF LOAD BALANCING ============== 4115.75 LDB: Largest compute 5797 load 0.027357 is 22.8% of average load 0.120144 LDB: Average compute 0.001369 is 1.1% of average load 0.120144 LDB: TIME 4115.76 LOAD: AVG 0.120144 MAX 0.173162 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 4115.76 LOAD: AVG 0.120144 MAX 0.173162 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: TIME 4115.76 LOAD: AVG 0.120144 MAX 0.173162 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4115.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4115.76 PRESSURE: 1565000 6.88369 74.3034 -142.818 74.3029 26.9451 109.794 -142.819 109.795 -16.2015 GPRESSURE: 1565000 68.6922 30.3552 -51.0852 23.0102 51.9962 150.985 -210.724 150.54 -0.57241 PRESSAVG: 1565000 -14.8646 2.86126 10.4331 2.86126 -13.9216 -0.626018 10.4331 -0.626013 15.4252 GPRESSAVG: 1565000 -14.8046 3.3048 10.7583 2.61382 -13.6967 -1.01898 10.4221 -0.357585 15.4565 TIMING: 1565000 CPU: 4113.97, 0.00261848/step Wall: 4113.97, 0.00261848/step, 6.13525 hours remaining, 209.714844 MB of memory in use. ENERGY: 1565000 611.1844 1887.6088 1870.5460 104.0685 -212745.5375 18055.0195 0.0000 0.0000 34670.1927 -155546.9175 300.1425 -190217.1102 -155448.9361 300.2203 5.8758 40.0387 562008.8268 -4.4537 -4.3483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1565000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1565000 WRITING COORDINATES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1566000 -73.8313 120.392 61.2889 120.392 319.032 -97.3996 61.2891 -97.4008 -42.3338 GPRESSURE: 1566000 -88.0604 169.102 33.6365 62.3408 360.173 -142.389 63.6474 -38.3628 23.2042 PRESSAVG: 1566000 -16.9514 5.03734 5.40525 5.03733 7.11659 -23.3333 5.40525 -23.3332 7.35469 GPRESSAVG: 1566000 -17.1058 4.61535 5.2992 5.6796 7.20232 -23.412 5.46152 -23.2727 7.3522 TIMING: 1566000 CPU: 4116.59, 0.00262177/step Wall: 4116.59, 0.00262177/step, 6.14223 hours remaining, 209.839844 MB of memory in use. ENERGY: 1566000 628.1880 1936.9667 1854.9096 99.8877 -212985.8794 18253.6475 0.0000 0.0000 34762.6604 -155449.6195 300.9430 -190212.2799 -155353.5216 300.0558 67.6222 98.4390 561032.8059 -0.8267 -0.8504 PRESSURE: 1567000 -272.07 141.225 298.901 141.225 -55.2688 117.398 298.901 117.397 150.549 GPRESSURE: 1567000 -158.855 162.478 249.534 77.2253 -81.721 50.7972 271.408 96.8113 184.81 PRESSAVG: 1567000 2.46176 14.9887 40.0802 14.9886 -6.68306 -14.3067 40.0802 -14.3067 10.0097 GPRESSAVG: 1567000 2.66255 15.0962 39.8229 14.8384 -6.84779 -14.4361 39.9359 -14.2889 9.95717 TIMING: 1567000 CPU: 4119.18, 0.00259397/step Wall: 4119.18, 0.00259397/step, 6.07638 hours remaining, 209.839844 MB of memory in use. ENERGY: 1567000 623.7681 1868.8360 1879.9517 112.9949 -212655.9992 17926.7170 0.0000 0.0000 34537.2872 -155706.4444 298.9919 -190243.7316 -155610.6489 299.5014 -58.9299 -18.5888 562600.4778 1.9295 1.9240 PRESSURE: 1568000 387.273 -44.7702 -52.2372 -44.7691 -139.25 -56.7322 -52.2368 -56.7337 80.3412 GPRESSURE: 1568000 449.966 -16.5702 -27.7842 -15.0348 -166.671 -23.7778 -158.173 -30.2737 137.885 PRESSAVG: 1568000 11.8617 16.9573 0.700664 16.9573 6.09687 4.23804 0.700657 4.23806 -20.077 GPRESSAVG: 1568000 11.7965 17.0095 1.25366 16.7874 6.17062 4.39821 0.155237 3.89166 -20.1337 TIMING: 1568000 CPU: 4121.78, 0.00259713/step Wall: 4121.78, 0.00259713/step, 6.08305 hours remaining, 209.839844 MB of memory in use. ENERGY: 1568000 623.6720 1918.3337 1864.2378 109.2997 -212813.4125 18189.1116 0.0000 0.0000 34468.9484 -155639.8092 298.4003 -190108.7576 -155543.9120 298.9688 109.4549 140.3935 560616.9138 -0.7062 -0.7222 LDB: ============= START OF LOAD BALANCING ============== 4125.92 LDB: ============== END OF LOAD BALANCING =============== 4125.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4125.93 LDB: ============= START OF LOAD BALANCING ============== 4126.19 LDB: Largest compute 5797 load 0.028035 is 23.3% of average load 0.120181 LDB: Average compute 0.001370 is 1.1% of average load 0.120181 LDB: TIME 4126.19 LOAD: AVG 0.120181 MAX 0.17061 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.496 MB LDB: TIME 4126.19 LOAD: AVG 0.120181 MAX 0.17061 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: TIME 4126.19 LOAD: AVG 0.120181 MAX 0.17061 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: ============== END OF LOAD BALANCING =============== 4126.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4126.2 PRESSURE: 1569000 -130.979 208.492 -75.4377 208.494 98.2622 -57.488 -75.438 -57.4884 45.0745 GPRESSURE: 1569000 -77.004 115.964 -31.2356 266.659 128.261 -3.78209 -84.1036 -149.452 59.8237 PRESSAVG: 1569000 33.5871 1.09746 -10.1619 1.0975 -0.240002 51.2822 -10.1619 51.2822 -30.7047 GPRESSAVG: 1569000 33.5139 0.684245 -10.1483 1.41279 -0.354736 51.4009 -9.88007 51.2088 -30.5658 TIMING: 1569000 CPU: 4124.39, 0.00261152/step Wall: 4124.39, 0.00261152/step, 6.11604 hours remaining, 208.691406 MB of memory in use. ENERGY: 1569000 658.2931 1839.9473 1839.7631 115.7840 -213006.8986 18099.2118 0.0000 0.0000 34701.5408 -155752.3586 300.4139 -190453.8994 -155656.6434 299.5310 4.1194 37.0268 561069.1237 0.8808 0.8644 PRESSURE: 1570000 26.2933 -51.1611 2.58416 -51.1613 -252.242 -64.6457 2.58328 -64.6454 -51.8529 GPRESSURE: 1570000 -30.8599 -69.9678 -90.4179 -92.1571 -240.076 -91.2328 92.2631 -17.22 86.6 PRESSAVG: 1570000 2.17771 -7.28866 17.6862 -7.28867 11.6512 -3.47077 17.6862 -3.47075 -11.7706 GPRESSAVG: 1570000 2.18389 -7.16445 17.7792 -7.21485 11.6373 -2.88456 17.544 -3.8181 -11.8527 TIMING: 1570000 CPU: 4126.98, 0.00258644/step Wall: 4126.98, 0.00258644/step, 6.05657 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570000 586.2327 1940.0305 1861.5116 98.0417 -213129.1004 18005.1145 0.0000 0.0000 34357.6751 -156280.4942 297.4370 -190638.1693 -156179.9075 298.5290 -92.6006 -61.4453 561185.9769 0.6861 0.6562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1570000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1570000 WRITING COORDINATES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1571000 25.2381 3.63977 38.0201 3.63904 -191.359 -59.0779 38.0199 -59.0774 -128.904 GPRESSURE: 1571000 9.43065 48.4863 42.3616 49.1806 -154.196 -26.3047 66.1916 -127.599 -58.011 PRESSAVG: 1571000 7.97476 -11.55 29.9122 -11.55 -9.90056 -23.8596 29.9123 -23.8597 16.1661 GPRESSAVG: 1571000 7.92805 -11.6357 29.1128 -11.3831 -10.1073 -24.3452 30.226 -23.4616 16.3657 TIMING: 1571000 CPU: 4129.76, 0.00278187/step Wall: 4129.76, 0.00278187/step, 6.51344 hours remaining, 208.691406 MB of memory in use. ENERGY: 1571000 646.0460 1901.3015 1846.3622 100.7472 -213100.1624 18171.4483 0.0000 0.0000 34410.4735 -156023.7837 297.8941 -190434.2572 -155928.9656 298.0301 -98.3415 -67.5921 562392.9174 4.7468 4.7288 PRESSURE: 1572000 -88.1303 -1.90673 271.771 -1.90731 98.9928 60.4138 271.771 60.4133 23.7735 GPRESSURE: 1572000 -106.018 0.214455 258.371 -41.4923 217.681 83.5183 265.185 -38.0571 26.2863 PRESSAVG: 1572000 23.8245 -20.2621 -2.54979 -20.2622 -0.050963 -44.2893 -2.54982 -44.2893 1.38241 GPRESSAVG: 1572000 23.7597 -19.8644 -2.03891 -20.6286 -0.0911401 -44.3134 -2.73607 -44.0812 1.43561 TIMING: 1572000 CPU: 4132.36, 0.0026009/step Wall: 4132.36, 0.0026009/step, 6.08901 hours remaining, 208.691406 MB of memory in use. ENERGY: 1572000 621.0072 1866.3934 1869.0808 118.3230 -212714.6832 18167.1203 0.0000 0.0000 34318.3239 -155754.4346 297.0964 -190072.7585 -155669.2956 298.4870 11.5453 45.9829 561635.7322 8.3853 8.3681 LDB: ============= START OF LOAD BALANCING ============== 4136.5 LDB: ============== END OF LOAD BALANCING =============== 4136.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4136.5 LDB: ============= START OF LOAD BALANCING ============== 4136.77 LDB: Largest compute 5797 load 0.028298 is 23.5% of average load 0.120164 LDB: Average compute 0.001376 is 1.1% of average load 0.120164 LDB: TIME 4136.77 LOAD: AVG 0.120164 MAX 0.170836 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.582 MB LDB: TIME 4136.77 LOAD: AVG 0.120164 MAX 0.170836 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.785 MB LDB: TIME 4136.77 LOAD: AVG 0.120164 MAX 0.170836 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4136.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4136.78 PRESSURE: 1573000 -91.5702 19.7046 -40.6732 19.7051 -337.777 -28.3189 -40.6727 -28.3197 -83.3912 GPRESSURE: 1573000 0.245802 -26.4187 23.9387 28.8392 -324.911 -74.5215 -37.0633 -18.5262 -88.2183 PRESSAVG: 1573000 10.4834 -18.9065 4.15328 -18.9064 -20.2936 8.46234 4.15328 8.46234 5.2598 GPRESSAVG: 1573000 10.5659 -19.2261 4.49551 -18.542 -20.4352 8.42406 4.11043 8.3744 5.03643 TIMING: 1573000 CPU: 4134.98, 0.00261578/step Wall: 4134.98, 0.00261578/step, 6.1231 hours remaining, 208.492188 MB of memory in use. ENERGY: 1573000 662.2591 1841.1478 1860.5443 107.6011 -212541.2712 17806.4505 0.0000 0.0000 34271.2669 -155992.0015 296.6890 -190263.2683 -155901.3888 299.1787 -170.9130 -137.6279 562429.1417 -1.5168 -1.6110 PRESSURE: 1574000 -11.7436 -116.425 -48.8918 -116.424 -70.6377 -3.2272 -48.8912 -3.22784 118.174 GPRESSURE: 1574000 18.0026 -93.5327 52.3315 -183.53 0.255083 -81.3735 -29.4385 -33.4705 129.614 PRESSAVG: 1574000 43.4467 8.96575 -15.6836 8.96572 -59.2587 7.72239 -15.6836 7.72238 26.2503 GPRESSAVG: 1574000 43.2446 9.01917 -16.3831 8.43278 -58.887 7.76634 -15.3294 7.49791 26.1744 TIMING: 1574000 CPU: 4137.57, 0.0025967/step Wall: 4137.57, 0.0025967/step, 6.07773 hours remaining, 208.492188 MB of memory in use. ENERGY: 1574000 612.7775 1878.5197 1862.6544 100.0107 -213134.1552 18196.6835 0.0000 0.0000 34454.4368 -156029.0726 298.2747 -190483.5094 -155936.4095 298.3992 11.9309 49.2907 560717.2918 3.4794 3.5107 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1575000 WRITING COORDINATES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1575000 -392.49 -3.89822 -22.7399 -3.8979 -268.748 -51.0096 -22.7409 -51.009 -95.6761 GPRESSURE: 1575000 -268.761 -20.8247 -20.4872 43.4492 -287.862 53.8321 -83.0884 8.3721 -104.796 PRESSAVG: 1575000 5.1817 9.29977 -25.0735 9.29978 -5.79518 -3.64534 -25.0735 -3.64538 -8.15177 GPRESSAVG: 1575000 5.69219 9.04655 -24.1384 9.0196 -6.11324 -3.43979 -25.841 -3.40595 -8.09211 TIMING: 1575000 CPU: 4140.5, 0.00292398/step Wall: 4140.5, 0.00292398/step, 6.84292 hours remaining, 208.492188 MB of memory in use. ENERGY: 1575000 668.3632 1882.3466 1873.4103 117.5116 -212876.7734 18016.8808 0.0000 0.0000 34634.2544 -155684.0065 299.8314 -190318.2609 -155586.4409 298.8577 -252.3047 -220.4731 564066.5174 -2.9217 -2.8377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1575000 PRESSURE: 1576000 228.352 -84.3528 115.412 -84.3541 81.9729 0.372965 115.413 0.37273 8.74295 GPRESSURE: 1576000 245.635 -31.9025 157.275 -101.56 135.448 7.35367 183.998 -53.3943 31.6961 PRESSAVG: 1576000 44.7213 -8.31324 18.9826 -8.31322 -25.9591 14.0987 18.9826 14.0987 -7.1328 GPRESSAVG: 1576000 44.5328 -8.07864 18.7732 -7.69716 -26.0702 13.9831 19.0854 14.1013 -6.70259 TIMING: 1576000 CPU: 4143.18, 0.00268722/step Wall: 4143.18, 0.00268722/step, 6.28809 hours remaining, 208.492188 MB of memory in use. ENERGY: 1576000 607.9441 1835.7397 1885.1019 97.6922 -213134.1877 18357.9037 0.0000 0.0000 34610.2002 -155739.6060 299.6232 -190349.8061 -155650.1115 299.0654 106.3558 137.5930 562740.9494 3.8765 3.9200 LDB: ============= START OF LOAD BALANCING ============== 4147.33 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4147.33 LDB: =============== DONE WITH MIGRATION ================ 4147.33 LDB: ============= START OF LOAD BALANCING ============== 4147.59 LDB: Largest compute 5797 load 0.028299 is 23.6% of average load 0.120094 LDB: Average compute 0.001370 is 1.1% of average load 0.120094 LDB: TIME 4147.59 LOAD: AVG 0.120094 MAX 0.168445 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.453 MB LDB: TIME 4147.59 LOAD: AVG 0.120094 MAX 0.168445 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.453 MB LDB: TIME 4147.59 LOAD: AVG 0.120094 MAX 0.168445 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4147.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4147.6 PRESSURE: 1577000 -230.148 32.034 35.3444 32.0323 60.7989 -15.1398 35.3452 -15.1403 32.3934 GPRESSURE: 1577000 -155.001 61.6048 44.4522 23.4048 87.5737 2.26075 -25.6053 -1.18481 36.3986 PRESSAVG: 1577000 -6.3184 -27.6161 16.9686 -27.6161 15.6875 12.8323 16.9686 12.8323 -2.1651 GPRESSAVG: 1577000 -6.2891 -27.1164 16.9227 -27.5972 15.7593 12.761 16.9686 12.6972 -2.26551 TIMING: 1577000 CPU: 4145.8, 0.00261564/step Wall: 4145.8, 0.00261564/step, 6.11987 hours remaining, 208.683594 MB of memory in use. ENERGY: 1577000 617.7937 1921.6871 1868.8391 110.8384 -213100.9490 18393.7238 0.0000 0.0000 34452.6814 -155735.3856 298.2595 -190188.0670 -155644.9232 299.5299 -45.6518 -10.3428 563520.2314 2.4013 2.4016 PRESSURE: 1578000 -249.217 -14.9611 -116.021 -14.9613 58.9202 116.409 -116.02 116.41 156.579 GPRESSURE: 1578000 -187.69 -11.5072 -5.85391 2.34353 88.6066 67.308 -238.567 145.391 165.344 PRESSAVG: 1578000 -9.82381 25.0422 11.5463 25.0422 14.2929 -9.85112 11.5463 -9.85107 0.155293 GPRESSAVG: 1578000 -10.0417 24.9281 11.575 24.6071 14.1796 -9.27668 11.4134 -9.58026 0.377132 TIMING: 1578000 CPU: 4148.4, 0.00259616/step Wall: 4148.4, 0.00259616/step, 6.07358 hours remaining, 208.683594 MB of memory in use. ENERGY: 1578000 643.6898 1938.3410 1884.1578 126.5559 -213070.2056 18232.4570 0.0000 0.0000 34567.3969 -155677.6071 299.2526 -190245.0040 -155576.5121 299.2628 -11.2394 22.0868 563028.0254 1.5415 1.5050 PRESSURE: 1579000 128.798 81.0571 -111.99 81.0559 -75.6527 -34.9567 -111.99 -34.9581 4.91482 GPRESSURE: 1579000 211.983 113.049 -120.429 -8.83984 -70.4414 15.5497 -41.3121 -30.9652 16.0833 PRESSAVG: 1579000 28.594 -3.15068 47.2515 -3.15068 19.4298 -0.556114 47.2515 -0.556157 -47.8635 GPRESSAVG: 1579000 28.6334 -3.34465 46.6707 -2.97401 19.2346 -0.893862 47.5414 -0.866087 -47.9465 TIMING: 1579000 CPU: 4151, 0.00260387/step Wall: 4151, 0.00260387/step, 6.09089 hours remaining, 208.683594 MB of memory in use. ENERGY: 1579000 685.6797 1817.5611 1869.9958 102.9880 -213100.6996 18326.1253 0.0000 0.0000 34783.2003 -155515.1494 301.1208 -190298.3497 -155421.9027 299.5802 19.3533 52.5415 560771.5518 0.0534 -0.0262 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1580000 WRITING COORDINATES TO RESTART FILE AT STEP 1580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1580000 -242.84 121.78 66.7607 121.781 -66.1118 -77.3077 66.7615 -77.3079 -146.423 GPRESSURE: 1580000 -186.684 85.8517 12.4671 111.472 -72.5359 45.1707 148.211 -120.257 -93.042 PRESSAVG: 1580000 -13.538 11.4089 -12.2542 11.4089 47.8747 6.97923 -12.2542 6.97922 -24.6031 GPRESSAVG: 1580000 -13.7039 11.4055 -12.2561 12.1367 47.8628 7.21149 -12.3281 7.08915 -24.3834 TIMING: 1580000 CPU: 4154.13, 0.00312828/step Wall: 4154.13, 0.00312828/step, 7.3167 hours remaining, 208.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580000 626.4272 1923.7721 1873.3352 107.6435 -212553.6214 18008.9634 0.0000 0.0000 34454.0162 -155559.4639 298.2711 -190013.4801 -155466.1275 299.6049 -151.7915 -117.4206 563385.8616 3.2445 3.2585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1580000 LDB: ============= START OF LOAD BALANCING ============== 4158.31 LDB: ============== END OF LOAD BALANCING =============== 4158.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4158.31 LDB: ============= START OF LOAD BALANCING ============== 4158.57 LDB: Largest compute 5797 load 0.028453 is 23.7% of average load 0.120208 LDB: Average compute 0.001369 is 1.1% of average load 0.120208 LDB: TIME 4158.58 LOAD: AVG 0.120208 MAX 0.16815 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.645 MB LDB: TIME 4158.58 LOAD: AVG 0.120208 MAX 0.16815 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: TIME 4158.58 LOAD: AVG 0.120208 MAX 0.16815 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: ============== END OF LOAD BALANCING =============== 4158.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4158.58 PRESSURE: 1581000 27.7023 17.8234 39.0784 17.8239 -9.31843 -122.807 39.079 -122.806 -8.1165 GPRESSURE: 1581000 58.5002 26.8972 15.7358 -3.60719 50.3574 -184.79 99.5953 -69.2529 -2.43555 PRESSAVG: 1581000 3.73228 -8.65475 -23.8999 -8.65475 3.67942 4.13736 -23.8999 4.1374 -3.47257 GPRESSAVG: 1581000 3.69359 -8.94187 -23.6948 -8.45362 3.75947 4.02565 -23.8651 4.35615 -3.28333 TIMING: 1581000 CPU: 4156.77, 0.00264667/step Wall: 4156.77, 0.00264667/step, 6.18953 hours remaining, 209.394531 MB of memory in use. ENERGY: 1581000 696.1619 1859.2034 1868.2464 103.8402 -213569.3357 18501.3986 0.0000 0.0000 34566.0808 -155974.4045 299.2412 -190540.4852 -155880.7893 299.3753 3.4225 35.4740 562195.0511 1.3130 1.3899 PRESSURE: 1582000 -22.1997 9.01299 -11.4869 9.01309 -72.6245 -51.7966 -11.4873 -51.7969 83.608 GPRESSURE: 1582000 -11.7855 24.6791 -31.6583 10.3058 -51.9428 -145.967 153.401 -73.3757 149.358 PRESSAVG: 1582000 13.4657 -6.62208 -9.14562 -6.62213 -9.1889 -14.8236 -9.14564 -14.8236 -13.0398 GPRESSAVG: 1582000 13.5532 -5.90883 -9.09678 -7.02502 -8.6989 -14.8814 -9.17747 -15.2491 -13.721 TIMING: 1582000 CPU: 4159.37, 0.00259415/step Wall: 4159.37, 0.00259415/step, 6.06598 hours remaining, 209.593750 MB of memory in use. ENERGY: 1582000 651.8871 1872.1690 1883.6070 113.9250 -213546.4860 18302.5914 0.0000 0.0000 34700.7487 -156021.5577 300.4070 -190722.3064 -155926.6807 298.8572 -3.7387 28.5432 560840.4408 -2.9210 -2.9556 PRESSURE: 1583000 -17.4462 146.684 12.1503 146.686 -379.444 46.7484 12.1501 46.7466 -211.618 GPRESSURE: 1583000 15.8115 102.601 40.858 150.056 -321.96 -2.20732 91.2127 73.8183 -204.345 PRESSAVG: 1583000 -14.1169 2.94307 13.1642 2.94304 24.7637 -8.69034 13.1641 -8.69038 15.9396 GPRESSAVG: 1583000 -14.363 2.74733 13.0793 2.81962 24.6704 -8.80175 13.0795 -8.46782 16.2254 TIMING: 1583000 CPU: 4161.96, 0.00259502/step Wall: 4161.96, 0.00259502/step, 6.06731 hours remaining, 209.593750 MB of memory in use. ENERGY: 1583000 651.4666 1880.0610 1871.5743 117.7151 -212867.6751 17949.1081 0.0000 0.0000 34471.3091 -155926.4410 298.4208 -190397.7500 -155831.2330 298.8531 -202.8360 -170.1647 562742.4723 8.8621 8.8443 PRESSURE: 1584000 28.1873 24.7013 -90.6241 24.7009 178.784 77.3131 -90.6237 77.3121 81.2954 GPRESSURE: 1584000 107.324 36.8398 -98.179 8.05602 157.834 37.5465 -100.278 24.698 134.342 PRESSAVG: 1584000 20.9454 4.41898 0.351469 4.41896 -29.1046 -37.0716 0.351482 -37.0716 9.8302 GPRESSAVG: 1584000 21.0303 4.36742 0.737404 4.68016 -29.2587 -36.718 0.260993 -37.3648 9.73605 TIMING: 1584000 CPU: 4164.55, 0.00258875/step Wall: 4164.55, 0.00258875/step, 6.05192 hours remaining, 209.593750 MB of memory in use. ENERGY: 1584000 659.1140 1869.5954 1853.4673 114.0924 -213062.2220 18337.6697 0.0000 0.0000 34660.8827 -155567.4004 300.0619 -190228.2831 -155473.3492 299.2995 96.0891 133.1666 561526.9656 0.5570 0.5025 LDB: ============= START OF LOAD BALANCING ============== 4168.69 LDB: ============== END OF LOAD BALANCING =============== 4168.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4168.7 LDB: ============= START OF LOAD BALANCING ============== 4168.96 LDB: Largest compute 5797 load 0.027611 is 23.0% of average load 0.120187 LDB: Average compute 0.001369 is 1.1% of average load 0.120187 LDB: TIME 4168.96 LOAD: AVG 0.120187 MAX 0.17187 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.145 MB LDB: TIME 4168.96 LOAD: AVG 0.120187 MAX 0.17187 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: TIME 4168.96 LOAD: AVG 0.120187 MAX 0.17187 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: ============== END OF LOAD BALANCING =============== 4168.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4168.97 PRESSURE: 1585000 281.312 -156.476 29.4711 -156.476 -163.993 141.118 29.4703 141.118 -196.512 GPRESSURE: 1585000 310.618 -109.364 -44.7257 -101.327 -103.484 87.1971 44.7948 124.83 -180.121 PRESSAVG: 1585000 29.4816 10.0543 -33.5099 10.0543 -15.9962 -14.1591 -33.51 -14.1591 -4.38147 GPRESSAVG: 1585000 29.5639 10.0306 -34.0623 10.2053 -16.1277 -14.0498 -33.4606 -14.1791 -4.43646 TIMING: 1585000 CPU: 4167.17, 0.00261597/step Wall: 4167.17, 0.00261597/step, 6.11484 hours remaining, 208.632812 MB of memory in use. ENERGY: 1585000 655.4153 1917.8415 1876.1928 106.6431 -212801.9377 18001.5729 0.0000 0.0000 34734.8508 -155509.4213 300.7023 -190244.2721 -155414.1155 300.2724 -26.3975 9.0039 561265.0910 3.0346 2.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1585000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1585000 WRITING COORDINATES TO RESTART FILE AT STEP 1585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1586000 66.1885 -109.878 102.856 -109.877 3.25162 27.3307 102.856 27.3277 -91.2404 GPRESSURE: 1586000 129.936 -90.8257 132.781 -89.0341 18.2374 108.588 142.079 -58.632 -66.7876 PRESSAVG: 1586000 17.771 -3.0763 0.416222 -3.07629 -12.646 1.15758 0.416254 1.15759 1.76908 GPRESSAVG: 1586000 17.4715 -3.24484 0.940347 -2.5273 -12.4749 0.720222 0.218197 1.62189 1.79788 TIMING: 1586000 CPU: 4170.49, 0.00331991/step Wall: 4170.49, 0.00331991/step, 7.75937 hours remaining, 208.757812 MB of memory in use. ENERGY: 1586000 635.4397 1851.1764 1883.9208 116.9206 -212977.7233 18127.4281 0.0000 0.0000 34925.8736 -155436.9642 302.3560 -190362.8378 -155333.3547 300.0219 -7.2668 27.1285 560422.3103 2.2980 2.2648 PRESSURE: 1587000 -25.7583 35.3689 -73.4394 35.3689 1.10375 44.1934 -73.4399 44.1934 -152.953 GPRESSURE: 1587000 -23.0904 9.63932 -93.9334 -28.1914 53.5824 113.086 -90.2621 20.1057 -116.816 PRESSAVG: 1587000 -12.1985 -18.1754 7.90726 -18.1754 9.50265 6.95074 7.90726 6.95078 12.0767 GPRESSAVG: 1587000 -12.0411 -18.2102 7.56598 -18.5275 9.40566 7.4166 8.43396 6.70796 11.938 TIMING: 1587000 CPU: 4173.08, 0.00259434/step Wall: 4173.08, 0.00259434/step, 6.06282 hours remaining, 208.757812 MB of memory in use. ENERGY: 1587000 663.5594 1815.2757 1850.7114 111.2216 -212592.8041 18127.3997 0.0000 0.0000 34725.7033 -155298.9330 300.6231 -190024.6363 -155200.0930 300.7139 -59.2026 -28.7747 562601.0421 3.1270 3.1009 PRESSURE: 1588000 138.195 192.858 13.4843 192.858 46.9803 -2.39671 13.4842 -2.39683 188.553 GPRESSURE: 1588000 179.674 244.464 84.9199 162.098 31.5224 -66.7945 -45.7568 7.45461 259.818 PRESSAVG: 1588000 -3.24605 -9.9024 -14.8897 -9.90242 37.5764 19.6824 -14.8897 19.6825 -21.4597 GPRESSAVG: 1588000 -3.0875 -9.89981 -14.5271 -9.51852 37.5868 19.5081 -15.1332 19.9282 -21.3242 TIMING: 1588000 CPU: 4175.67, 0.00259118/step Wall: 4175.67, 0.00259118/step, 6.05472 hours remaining, 208.757812 MB of memory in use. ENERGY: 1588000 625.3577 1833.6230 1868.8476 104.7811 -212770.6311 18167.5072 0.0000 0.0000 34592.3232 -155578.1913 299.4684 -190170.5145 -155492.6408 300.2007 124.5759 157.0050 560739.3593 4.2902 4.3917 LDB: ============= START OF LOAD BALANCING ============== 4179.82 LDB: ============== END OF LOAD BALANCING =============== 4179.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4179.82 LDB: ============= START OF LOAD BALANCING ============== 4180.08 LDB: Largest compute 5797 load 0.026335 is 21.9% of average load 0.120166 LDB: Average compute 0.001371 is 1.1% of average load 0.120166 LDB: TIME 4180.08 LOAD: AVG 0.120166 MAX 0.168322 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.656 MB LDB: TIME 4180.08 LOAD: AVG 0.120166 MAX 0.168322 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.859 MB LDB: TIME 4180.08 LOAD: AVG 0.120166 MAX 0.168322 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4180.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4180.09 PRESSURE: 1589000 -148.553 164.366 77.0733 164.366 91.0244 -75.078 77.0734 -75.0783 -135.401 GPRESSURE: 1589000 -94.484 62.1692 87.9266 189.203 70.3164 -68.5509 99.5237 -107.324 -83.6023 PRESSAVG: 1589000 -2.48572 -11.0824 -24.533 -11.0824 16.3765 8.93598 -24.533 8.93592 -1.41311 GPRESSAVG: 1589000 -2.28841 -11.1919 -25.3048 -11.1278 16.1705 9.31448 -24.3444 8.86078 -1.37535 TIMING: 1589000 CPU: 4178.28, 0.00260371/step Wall: 4178.28, 0.00260371/step, 6.08328 hours remaining, 209.203125 MB of memory in use. ENERGY: 1589000 625.1596 1837.8097 1853.2141 107.3947 -212282.8076 17941.4895 0.0000 0.0000 34626.1460 -155291.5940 299.7612 -189917.7401 -155193.8475 299.1420 -64.3099 -35.9233 561803.6985 4.1592 4.1689 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1590000 WRITING COORDINATES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1590000 -164.544 -113.152 -90.1354 -113.152 -3.8796 -4.02701 -90.1371 -4.02762 196.499 GPRESSURE: 1590000 -78.3278 -182.343 -136.517 -126.254 16.7456 -86.3923 -39.0777 93.1758 185.648 PRESSAVG: 1590000 -24.2535 9.05579 -47.8689 9.0558 -0.454213 -36.2541 -47.8689 -36.254 21.0477 GPRESSAVG: 1590000 -24.2769 9.02927 -47.5939 9.05318 -0.345407 -36.223 -48.185 -36.3279 20.912 TIMING: 1590000 CPU: 4180.93, 0.00264964/step Wall: 4180.93, 0.00264964/step, 6.18985 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590000 597.4094 1958.8143 1853.9130 105.1420 -213199.4101 18132.6973 0.0000 0.0000 34671.9065 -155879.5275 300.1574 -190551.4341 -155783.5811 299.0370 9.3585 41.3553 562616.7259 -1.2200 -1.2368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1590000 WRITING VELOCITIES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1591000 -26.1569 -76.9422 25.249 -76.9417 -350.777 -13.3754 25.2492 -13.3754 -75.1317 GPRESSURE: 1591000 16.2377 -105.604 4.82423 -39.1821 -362.216 -23.3834 -5.19181 -54.377 -12.7548 PRESSAVG: 1591000 -20.4521 -3.34155 -2.32129 -3.34157 -0.035427 6.31858 -2.3213 6.31858 32.9955 GPRESSAVG: 1591000 -20.3061 -3.04302 -1.98084 -3.2661 0.0312658 6.87138 -2.28761 6.46992 32.95 TIMING: 1591000 CPU: 4183.55, 0.00262417/step Wall: 4183.55, 0.00262417/step, 6.12961 hours remaining, 209.531250 MB of memory in use. ENERGY: 1591000 655.1242 1898.9247 1862.5347 99.6592 -213175.4379 18215.8239 0.0000 0.0000 34423.3605 -156020.0106 298.0057 -190443.3711 -155926.4174 298.4393 -150.6884 -119.5777 563400.1250 4.1693 4.2251 PRESSURE: 1592000 -8.707 -159.407 -50.819 -159.407 -118.39 25.4808 -50.8193 25.4798 17.8656 GPRESSURE: 1592000 72.7933 -138.814 -123.983 -130.109 -106.995 81.9368 -47.7126 69.7603 18.1669 PRESSAVG: 1592000 -11.9577 -21.111 -17.3881 -21.111 37.4265 -23.3679 -17.3881 -23.368 -9.66287 GPRESSAVG: 1592000 -12.0749 -21.1365 -17.6265 -21.3656 37.4473 -23.1019 -17.1918 -23.1681 -9.71409 TIMING: 1592000 CPU: 4186.15, 0.00260098/step Wall: 4186.15, 0.00260098/step, 6.07472 hours remaining, 209.531250 MB of memory in use. ENERGY: 1592000 631.5646 1853.6787 1877.5735 101.5019 -213015.4181 18211.3883 0.0000 0.0000 34340.6120 -155999.0992 297.2893 -190339.7112 -155901.2280 298.0693 -36.4105 -5.3449 561328.1354 5.2686 5.2195 LDB: ============= START OF LOAD BALANCING ============== 4190.3 LDB: ============== END OF LOAD BALANCING =============== 4190.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4190.3 LDB: ============= START OF LOAD BALANCING ============== 4190.56 LDB: Largest compute 5797 load 0.027978 is 23.3% of average load 0.120152 LDB: Average compute 0.001371 is 1.1% of average load 0.120152 LDB: TIME 4190.56 LOAD: AVG 0.120152 MAX 0.168579 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.688 MB LDB: TIME 4190.56 LOAD: AVG 0.120152 MAX 0.168579 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: TIME 4190.56 LOAD: AVG 0.120152 MAX 0.168579 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: ============== END OF LOAD BALANCING =============== 4190.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4190.57 PRESSURE: 1593000 -134.157 258.505 -106.865 258.506 -344.325 -130.152 -106.865 -130.153 -70.8264 GPRESSURE: 1593000 -57.333 348.694 -91.4986 120.919 -356.829 -79.6338 -117.513 -144.169 -44.4755 PRESSAVG: 1593000 -5.65129 -3.18539 -34.7811 -3.18538 5.15628 -2.20606 -34.781 -2.20602 16.3056 GPRESSAVG: 1593000 -5.43917 -2.80973 -34.242 -3.41469 5.12469 -2.54027 -35.0836 -2.34982 16.144 TIMING: 1593000 CPU: 4188.77, 0.00261335/step Wall: 4188.77, 0.00261335/step, 6.1029 hours remaining, 208.691406 MB of memory in use. ENERGY: 1593000 616.1222 1873.7898 1836.6446 112.3045 -212995.6654 17996.9444 0.0000 0.0000 34728.0283 -155831.8317 300.6432 -190559.8600 -155734.3946 298.8746 -183.1029 -152.8793 563172.7341 5.2702 5.2765 PRESSURE: 1594000 130.428 136.912 69.0696 136.912 -118.836 23.1115 69.0694 23.1114 -100.681 GPRESSURE: 1594000 172.181 124.16 97.3143 139.956 -82.9588 45.2807 126.196 47.3302 -76.5868 PRESSAVG: 1594000 -3.61677 17.64 -15.477 17.6401 8.61355 -3.0961 -15.477 -3.09611 -10.6189 GPRESSAVG: 1594000 -3.906 17.4159 -15.7056 18.037 8.75809 -3.36791 -14.8002 -3.53998 -10.3706 TIMING: 1594000 CPU: 4191.36, 0.00259376/step Wall: 4191.36, 0.00259376/step, 6.05644 hours remaining, 208.691406 MB of memory in use. ENERGY: 1594000 604.3371 1892.4571 1831.6787 101.8286 -212293.7619 17909.6972 0.0000 0.0000 34442.4405 -155511.3227 298.1709 -189953.7632 -155417.7840 299.1562 -29.6962 4.2117 562914.4691 -1.8740 -1.8395 PRESSURE: 1595000 -72.7671 44.3686 -118.305 44.3687 392.031 -55.0746 -118.307 -55.0763 -17.7116 GPRESSURE: 1595000 -91.1867 149.76 -85.9067 80.7771 460.245 7.93499 -139.873 -95.6417 40.9889 PRESSAVG: 1595000 -17.2661 39.0557 -1.2436 39.0557 21.0572 -25.9165 -1.2436 -25.9166 11.3314 GPRESSAVG: 1595000 -17.0992 39.602 -1.29979 39.3591 21.076 -25.3988 -1.66948 -25.7826 11.478 TIMING: 1595000 CPU: 4193.96, 0.00259764/step Wall: 4193.96, 0.00259764/step, 6.06477 hours remaining, 208.691406 MB of memory in use. ENERGY: 1595000 657.9575 1841.6361 1851.1858 108.2346 -212877.0062 18326.2130 0.0000 0.0000 34558.4163 -155533.3629 299.1749 -190091.7792 -155442.5308 299.1824 100.5173 136.6823 563089.8897 5.0408 5.1516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1595000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1595000 WRITING COORDINATES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1596000 -31.5516 139.1 -58.5685 139.101 -4.7345 56.5456 -58.5681 56.5459 -136.036 GPRESSURE: 1596000 5.32834 130.286 -111.673 49.5544 87.32 67.6606 -39.229 21.9454 -149.656 PRESSAVG: 1596000 37.5362 -5.94607 16.9422 -5.9461 -6.09589 1.08172 16.9422 1.08171 -30.7192 GPRESSAVG: 1596000 37.6768 -6.30625 17.0049 -6.38938 -6.12278 0.586743 16.7883 1.37339 -30.6743 TIMING: 1596000 CPU: 4196.66, 0.00270392/step Wall: 4196.66, 0.00270392/step, 6.31215 hours remaining, 208.691406 MB of memory in use. ENERGY: 1596000 677.2396 1862.7800 1844.3194 105.4058 -212976.5982 18026.5954 0.0000 0.0000 34529.5317 -155930.7262 298.9248 -190460.2579 -155833.4654 299.2623 -57.4406 -19.0027 561961.2913 0.2404 0.2932 LDB: ============= START OF LOAD BALANCING ============== 4200.8 LDB: ============== END OF LOAD BALANCING =============== 4200.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4200.8 LDB: ============= START OF LOAD BALANCING ============== 4201.06 LDB: Largest compute 5797 load 0.027526 is 22.9% of average load 0.120195 LDB: Average compute 0.001373 is 1.1% of average load 0.120195 LDB: TIME 4201.07 LOAD: AVG 0.120195 MAX 0.170529 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 4201.07 LOAD: AVG 0.120195 MAX 0.170529 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 4201.07 LOAD: AVG 0.120195 MAX 0.170529 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: ============== END OF LOAD BALANCING =============== 4201.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4201.07 PRESSURE: 1597000 345.586 -249.381 -19.3542 -249.38 5.96686 -41.2938 -19.355 -41.2932 169.86 GPRESSURE: 1597000 350.024 -312.137 -10.1877 -147.053 67.3394 -91.6836 -40.8158 -26.5566 199.109 PRESSAVG: 1597000 35.1151 -12.0398 -7.90158 -12.0397 -18.1847 -2.40079 -7.90155 -2.40079 -19.5835 GPRESSAVG: 1597000 34.9381 -12.0776 -8.18632 -12.1748 -17.8399 -2.7128 -7.60483 -1.89665 -19.8282 TIMING: 1597000 CPU: 4199.27, 0.00260689/step Wall: 4199.27, 0.00260689/step, 6.08492 hours remaining, 208.691406 MB of memory in use. ENERGY: 1597000 621.7167 1909.0259 1844.0349 112.7036 -213224.8590 18439.9858 0.0000 0.0000 34579.8719 -155717.5202 299.3606 -190297.3921 -155621.2872 299.2884 173.8042 205.4907 562939.5290 -0.8843 -0.9100 PRESSURE: 1598000 -72.094 6.23408 -7.88349 6.23304 -255.646 -125.3 -7.88419 -125.299 -456.608 GPRESSURE: 1598000 -40.5624 -40.8107 78.8584 29.5432 -233.155 -116.066 -81.9977 -52.9319 -411.409 PRESSAVG: 1598000 5.53754 -4.95986 -1.1918 -4.95988 -18.3754 12.7869 -1.19179 12.7869 1.94802 GPRESSAVG: 1598000 5.58473 -5.05173 -1.4393 -4.58228 -18.4029 12.9948 -1.0008 12.5836 1.82524 TIMING: 1598000 CPU: 4201.86, 0.00259554/step Wall: 4201.86, 0.00259554/step, 6.0577 hours remaining, 208.890625 MB of memory in use. ENERGY: 1598000 687.4471 1877.5386 1860.4099 114.7594 -212915.2676 17814.0965 0.0000 0.0000 34560.3160 -156000.7001 299.1913 -190561.0161 -155908.0268 299.3072 -261.4494 -228.3755 561514.4289 -3.6300 -3.6643 PRESSURE: 1599000 84.0573 -125.841 -25.9863 -125.84 -276.373 -154.784 -25.9848 -154.783 -137.237 GPRESSURE: 1599000 81.2205 -198.332 5.88058 -28.7573 -161.718 -89.175 -87.5967 -54.1938 -139.173 PRESSAVG: 1599000 -9.76192 -4.23372 -4.93177 -4.23373 -0.712275 -20.0123 -4.93177 -20.0123 -5.60732 GPRESSAVG: 1599000 -9.92539 -4.44811 -5.09239 -4.32431 -0.708749 -19.9688 -4.91222 -20.0004 -5.2661 TIMING: 1599000 CPU: 4204.45, 0.00258842/step Wall: 4204.45, 0.00258842/step, 6.04036 hours remaining, 208.890625 MB of memory in use. ENERGY: 1599000 670.3732 1857.3635 1852.6463 95.6655 -212954.4005 18151.9115 0.0000 0.0000 34772.0728 -155554.3678 301.0245 -190326.4406 -155457.5006 299.2917 -109.8507 -73.2232 562949.3554 -5.3605 -5.3001 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1600000 WRITING COORDINATES TO RESTART FILE AT STEP 1600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1600000 -226.851 9.81919 -119.619 9.81871 -328.334 -72.7487 -119.62 -72.7506 154.152 GPRESSURE: 1600000 -237.371 24.3059 -96.8234 47.0958 -267.286 13.1749 -131.382 -157.697 203.054 PRESSAVG: 1600000 -6.56978 4.74391 45.0031 4.7439 -6.69747 22.7474 45.003 22.7474 22.7631 GPRESSAVG: 1600000 -6.63295 4.93025 45.0723 4.07719 -6.58396 22.675 44.952 22.6529 22.8502 TIMING: 1600000 CPU: 4207.1, 0.00264884/step Wall: 4207.1, 0.00264884/step, 6.18062 hours remaining, 209.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600000 650.8353 1940.2241 1856.4241 121.1691 -212895.5113 18128.4269 0.0000 0.0000 34593.0808 -155605.3511 299.4750 -190198.4318 -155506.5152 300.5170 -133.6774 -100.5345 562636.9239 3.1653 3.2111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600000 WRITING VELOCITIES TO RESTART FILE AT STEP 1600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4211.25 LDB: ============== END OF LOAD BALANCING =============== 4211.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4211.25 LDB: ============= START OF LOAD BALANCING ============== 4211.51 LDB: Largest compute 5797 load 0.028245 is 23.5% of average load 0.120138 LDB: Average compute 0.001374 is 1.1% of average load 0.120138 LDB: TIME 4211.52 LOAD: AVG 0.120138 MAX 0.167763 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.914 MB LDB: TIME 4211.52 LOAD: AVG 0.120138 MAX 0.167763 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.113 MB LDB: TIME 4211.52 LOAD: AVG 0.120138 MAX 0.167763 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.113 MB LDB: ============== END OF LOAD BALANCING =============== 4211.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4211.52 PRESSURE: 1601000 -116.042 185.73 -121.472 185.729 -128.785 -124.623 -121.474 -124.622 220.567 GPRESSURE: 1601000 -89.3377 163.179 -85.7687 135.23 -54.1536 -141.284 -135.891 -82.3742 222.101 PRESSAVG: 1601000 28.3595 7.07037 2.76027 7.07038 -7.61788 0.0754035 2.76025 0.075425 -35.1228 GPRESSAVG: 1601000 28.579 6.84217 2.79472 7.75952 -7.77868 0.227592 2.63602 -0.0472436 -35.1491 TIMING: 1601000 CPU: 4209.71, 0.0026133/step Wall: 4209.71, 0.0026133/step, 6.09698 hours remaining, 210.945312 MB of memory in use. ENERGY: 1601000 634.4491 1903.9468 1855.9876 112.6888 -213049.4881 18137.7327 0.0000 0.0000 34634.4228 -155770.2604 299.8329 -190404.6832 -155679.5011 299.4203 -8.0867 26.2033 563523.6691 -4.7937 -4.7829 PRESSURE: 1602000 10.6119 63.495 -210.013 63.4938 179.839 -88.3078 -210.013 -88.3083 78.735 GPRESSURE: 1602000 55.1593 32.2087 -184.731 13.9431 229.582 -118.574 -180.7 -43.1197 94.2475 PRESSAVG: 1602000 19.4237 9.39424 -24.4522 9.39429 -48.4245 -10.0742 -24.4522 -10.0742 17.3804 GPRESSAVG: 1602000 19.5884 9.56328 -24.406 9.21435 -48.3834 -9.76721 -24.4122 -9.61056 17.2984 TIMING: 1602000 CPU: 4212.32, 0.0026025/step Wall: 4212.32, 0.0026025/step, 6.07104 hours remaining, 211.015625 MB of memory in use. ENERGY: 1602000 636.8756 1900.3513 1870.9578 107.7738 -213278.9529 18361.7585 0.0000 0.0000 34654.9468 -155746.2891 300.0105 -190401.2359 -155642.2226 299.3646 89.7286 126.3294 560713.4910 -3.8735 -3.8322 PRESSURE: 1603000 42.65 -89.7578 -20.7958 -89.759 -144.096 -245.119 -20.7957 -245.119 -317.315 GPRESSURE: 1603000 86.0121 -53.1775 3.55317 -141.72 -127.887 -228.234 94.6306 -192.884 -280.451 PRESSAVG: 1603000 -7.84213 2.4524 -0.844794 2.45232 28.3901 -4.26182 -0.84482 -4.26184 -17.9829 GPRESSAVG: 1603000 -7.87156 2.86472 -0.800229 2.30983 28.3377 -4.16187 -0.832454 -4.99273 -17.9372 TIMING: 1603000 CPU: 4214.91, 0.00259865/step Wall: 4214.91, 0.00259865/step, 6.06134 hours remaining, 211.015625 MB of memory in use. ENERGY: 1603000 621.9025 1845.7315 1840.3313 101.6961 -212505.1423 17850.5858 0.0000 0.0000 34479.8880 -155765.0070 298.4950 -190244.8950 -155675.7210 298.9939 -139.5871 -107.4421 562153.6330 0.8550 0.8430 PRESSURE: 1604000 113.14 30.7714 -69.6651 30.7713 -263.183 -26.7655 -69.6645 -26.765 117.605 GPRESSURE: 1604000 147.338 55.7995 -67.5097 -64.5331 -238.876 -59.2012 -24.8075 -32.2034 149.015 PRESSAVG: 1604000 33.3357 -6.8484 24.0597 -6.84839 -31.0744 -22.9653 24.0597 -22.9653 -0.86978 GPRESSAVG: 1604000 33.0976 -7.14142 23.917 -6.56347 -31.114 -23.355 24.4263 -22.5046 -0.694502 TIMING: 1604000 CPU: 4217.51, 0.00259692/step Wall: 4217.51, 0.00259692/step, 6.05659 hours remaining, 211.015625 MB of memory in use. ENERGY: 1604000 647.1661 1879.0473 1831.6208 104.8030 -212924.1549 18248.6730 0.0000 0.0000 34447.8219 -155765.0228 298.2174 -190212.8447 -155678.8885 299.1829 -10.8127 19.1592 563639.2140 0.4638 0.4297 LDB: ============= START OF LOAD BALANCING ============== 4221.65 LDB: ============== END OF LOAD BALANCING =============== 4221.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4221.65 LDB: ============= START OF LOAD BALANCING ============== 4221.91 LDB: Largest compute 5797 load 0.026972 is 22.4% of average load 0.120211 LDB: Average compute 0.001371 is 1.1% of average load 0.120211 LDB: TIME 4221.92 LOAD: AVG 0.120211 MAX 0.167752 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 4221.92 LOAD: AVG 0.120211 MAX 0.167752 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 4221.92 LOAD: AVG 0.120211 MAX 0.167752 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: ============== END OF LOAD BALANCING =============== 4221.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4221.92 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1605000 WRITING COORDINATES TO RESTART FILE AT STEP 1605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1605000 -38.1624 -47.5946 46.9745 -47.5934 -114.384 54.2678 46.9747 54.2657 -153.71 GPRESSURE: 1605000 -22.6023 -28.7602 -6.37085 -36.2323 -77.7927 -8.07851 66.7703 12.1916 -120.681 PRESSAVG: 1605000 27.3055 21.7136 -3.17262 21.7136 -3.21898 7.03732 -3.17262 7.0373 -28.372 GPRESSAVG: 1605000 27.3712 21.9634 -2.96362 21.3443 -3.28528 7.39315 -3.53431 7.09735 -28.4907 TIMING: 1605000 CPU: 4220.19, 0.0026771/step Wall: 4220.19, 0.0026771/step, 6.24285 hours remaining, 208.832031 MB of memory in use. ENERGY: 1605000 644.8798 1847.8603 1864.8595 105.9833 -212963.1624 18123.9077 0.0000 0.0000 34625.9032 -155749.7686 299.7591 -190375.6718 -155657.3993 299.0627 -102.0857 -73.6922 562759.7932 -1.4285 -1.4683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1605000 PRESSURE: 1606000 -200.821 -169.713 -43.4965 -169.713 -394.275 79.8976 -43.4968 79.8986 63.8563 GPRESSURE: 1606000 -190.065 -99.4813 -105.14 -217.316 -313.32 120.631 -43.9133 88.093 83.308 PRESSAVG: 1606000 -30.149 -39.0594 26.1575 -39.0594 -4.05331 17.7438 26.1575 17.7439 34.1416 GPRESSAVG: 1606000 -30.0797 -39.5765 25.8607 -39.0922 -3.99987 17.4367 26.2008 17.8774 34.0643 TIMING: 1606000 CPU: 4222.78, 0.00259511/step Wall: 4222.78, 0.00259511/step, 6.05093 hours remaining, 208.832031 MB of memory in use. ENERGY: 1606000 644.7430 1906.3068 1839.4649 105.3282 -212861.5476 18034.9399 0.0000 0.0000 34593.7543 -155737.0105 299.4808 -190330.7648 -155640.5937 299.5079 -177.0799 -140.0257 562831.8158 -0.0202 -0.0051 PRESSURE: 1607000 -103.597 80.9168 59.3382 80.9175 5.32918 142.229 59.3392 142.23 33.1615 GPRESSURE: 1607000 -85.3591 194.235 116.554 38.9102 -35.4701 177.01 -67.3809 167.753 170.74 PRESSAVG: 1607000 -29.4252 15.8155 -17.8244 15.8155 23.6544 17.1364 -17.8244 17.1364 13.9731 GPRESSAVG: 1607000 -29.4905 16.0343 -17.6567 15.985 23.2422 17.8129 -18.1161 16.7542 14.3974 TIMING: 1607000 CPU: 4225.38, 0.00259253/step Wall: 4225.38, 0.00259253/step, 6.04419 hours remaining, 208.832031 MB of memory in use. ENERGY: 1607000 642.8341 1884.0811 1844.0889 105.9502 -213129.2595 18267.3898 0.0000 0.0000 34705.0285 -155679.8868 300.4441 -190384.9153 -155589.0190 298.9031 -21.7021 16.6370 562063.7781 2.7341 2.7164 PRESSURE: 1608000 125.354 88.2311 -73.8831 88.2307 108.957 54.8695 -73.8828 54.8701 47.7614 GPRESSURE: 1608000 215.943 138.832 -62.7188 25.92 88.6263 116.641 -37.2866 68.2764 90.645 PRESSAVG: 1608000 25.1392 15.1441 13.5965 15.1441 -17.7532 26.1104 13.5965 26.1104 5.9129 GPRESSAVG: 1608000 25.1099 15.0217 13.5024 14.9384 -17.3703 25.2628 14.1402 26.0595 5.46342 TIMING: 1608000 CPU: 4227.97, 0.00258936/step Wall: 4227.97, 0.00258936/step, 6.03608 hours remaining, 208.832031 MB of memory in use. ENERGY: 1608000 644.3187 1938.5203 1862.6427 109.0007 -212843.8140 18383.3058 0.0000 0.0000 34432.6082 -155473.4177 298.0857 -189906.0259 -155376.2321 300.2035 94.0241 131.7382 563617.7909 4.4330 4.4010 LDB: ============= START OF LOAD BALANCING ============== 4232.11 LDB: ============== END OF LOAD BALANCING =============== 4232.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4232.11 LDB: ============= START OF LOAD BALANCING ============== 4232.37 LDB: Largest compute 5797 load 0.027570 is 22.9% of average load 0.120165 LDB: Average compute 0.001380 is 1.1% of average load 0.120165 LDB: TIME 4232.37 LOAD: AVG 0.120165 MAX 0.167968 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 4232.37 LOAD: AVG 0.120165 MAX 0.167968 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 4232.37 LOAD: AVG 0.120165 MAX 0.167968 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4232.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4232.38 PRESSURE: 1609000 86.9843 -170.38 163.973 -170.38 127.055 -188.962 163.973 -188.963 -169.586 GPRESSURE: 1609000 99.8036 -146.148 213.649 -179.719 215.654 -268.999 201.55 -183.082 -175.333 PRESSAVG: 1609000 -13.7141 -22.311 -17.9672 -22.3111 -8.91835 -23.29 -17.9672 -23.29 32.8167 GPRESSAVG: 1609000 -13.7564 -22.0657 -17.5299 -22.4144 -8.93194 -23.0842 -18.0488 -23.0461 32.7565 TIMING: 1609000 CPU: 4230.58, 0.0026112/step Wall: 4230.58, 0.0026112/step, 6.08627 hours remaining, 209.402344 MB of memory in use. ENERGY: 1609000 681.9315 1833.1641 1858.1698 107.0891 -212822.4468 18064.3459 0.0000 0.0000 34638.2082 -155639.5382 299.8656 -190277.7464 -155545.4733 300.0989 14.8175 46.7080 560857.3425 3.3947 3.3561 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1610000 WRITING COORDINATES TO RESTART FILE AT STEP 1610000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1610000 -85.832 15.2838 115.727 15.284 -190.942 -16.6164 115.727 -16.6162 -284.548 GPRESSURE: 1610000 -22.7846 100.866 101.165 17.7805 -198.37 37.6083 100.625 84.1789 -232.328 PRESSAVG: 1610000 -17.4965 15.6036 -4.57024 15.6037 20.8132 25.5793 -4.57024 25.5793 6.16594 GPRESSAVG: 1610000 -17.5201 15.3982 -4.58998 15.8347 20.9481 25.7009 -4.15635 25.4456 6.24629 TIMING: 1610000 CPU: 4233.18, 0.00260639/step Wall: 4233.18, 0.00260639/step, 6.07434 hours remaining, 209.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610000 660.3376 1865.3603 1847.2897 103.6602 -212060.6502 17646.5979 0.0000 0.0000 34589.7463 -155347.6582 299.4461 -189937.4045 -155258.2990 300.0504 -187.1074 -151.1608 563511.3525 3.1609 3.2248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1610000 WRITING VELOCITIES TO RESTART FILE AT STEP 1610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1611000 62.0827 -34.5508 -240.42 -34.5494 1.31612 -159.653 -240.42 -159.654 18.0371 GPRESSURE: 1611000 37.6718 -83.3649 -287.973 -46.0704 67.0523 -93.6657 -177.065 -197.717 72.9371 PRESSAVG: 1611000 -24.0916 -7.14341 -23.8007 -7.14342 9.9945 -27.0858 -23.8007 -27.0858 14.004 GPRESSAVG: 1611000 -23.9374 -6.9321 -24.059 -7.30533 9.80757 -27.1354 -24.0247 -27.2413 14.0402 TIMING: 1611000 CPU: 4235.79, 0.002608/step Wall: 4235.79, 0.002608/step, 6.07737 hours remaining, 209.601562 MB of memory in use. ENERGY: 1611000 662.5901 1888.2423 1860.4585 104.7257 -213242.2022 18354.9123 0.0000 0.0000 34493.7504 -155877.5230 298.6150 -190371.2733 -155784.1283 299.6567 27.1453 59.2204 561930.6301 -0.0310 -0.0299 PRESSURE: 1612000 387.291 -34.9018 119.998 -34.9018 107.409 -39.8509 119.998 -39.8496 137.283 GPRESSURE: 1612000 468.535 -75.0802 128.844 -0.609142 149.842 -69.1519 122.325 50.7942 103.549 PRESSAVG: 1612000 -22.2839 -30.3771 19.4032 -30.3771 -8.49547 -20.4616 19.4032 -20.4616 42.5583 GPRESSAVG: 1612000 -22.3925 -30.6057 19.4888 -30.4345 -8.37069 -20.0709 19.1526 -20.2597 42.6137 TIMING: 1612000 CPU: 4238.39, 0.00260096/step Wall: 4238.39, 0.00260096/step, 6.06023 hours remaining, 209.601562 MB of memory in use. ENERGY: 1612000 624.5999 1826.6557 1862.2079 97.5573 -213255.6659 18617.3956 0.0000 0.0000 34569.6966 -155657.5529 299.2725 -190227.2496 -155560.8810 299.2418 210.6611 240.6418 562335.6259 3.9263 3.9502 LDB: ============= START OF LOAD BALANCING ============== 4242.54 LDB: ============== END OF LOAD BALANCING =============== 4242.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4242.54 LDB: ============= START OF LOAD BALANCING ============== 4242.8 LDB: Largest compute 5797 load 0.027466 is 22.9% of average load 0.120174 LDB: Average compute 0.001383 is 1.2% of average load 0.120174 LDB: TIME 4242.8 LOAD: AVG 0.120174 MAX 0.167322 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.145 MB LDB: TIME 4242.81 LOAD: AVG 0.120174 MAX 0.167322 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: TIME 4242.81 LOAD: AVG 0.120174 MAX 0.167322 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4242.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4242.81 PRESSURE: 1613000 137.328 -0.281693 -135.646 -0.281356 150.943 -21.9445 -135.648 -21.9457 197.971 GPRESSURE: 1613000 140.161 50.9922 -57.9104 -41.0619 235.424 37.2341 -171.351 -70.6279 199.789 PRESSAVG: 1613000 11.9405 -16.424 14.2497 -16.424 -0.288212 20.369 14.2497 20.369 -0.571329 GPRESSAVG: 1613000 11.959 -16.499 14.2581 -16.7213 -0.219035 20.1875 13.9896 20.5012 -0.570211 TIMING: 1613000 CPU: 4241.01, 0.00261588/step Wall: 4241.01, 0.00261588/step, 6.09427 hours remaining, 209.144531 MB of memory in use. ENERGY: 1613000 641.8059 1868.1980 1850.2233 104.6743 -213233.9294 18487.4204 0.0000 0.0000 34791.9843 -155489.6232 301.1969 -190281.6074 -155393.7106 299.7141 162.0806 191.7914 562735.3438 3.6937 3.7233 PRESSURE: 1614000 -46.6469 48.4212 -19.8584 48.4218 182.075 186.157 -19.8586 186.156 -119.124 GPRESSURE: 1614000 -4.79534 23.4095 37.9939 -12.5954 121.849 246.839 -90.0435 148.99 -4.08827 PRESSAVG: 1614000 -33.4448 -7.33576 1.76662 -7.33575 31.2926 15.3895 1.76662 15.3894 -10.1472 GPRESSAVG: 1614000 -33.4357 -7.57203 1.25265 -6.88574 31.2914 14.9475 2.4463 15.4403 -10.1012 TIMING: 1614000 CPU: 4243.61, 0.00259796/step Wall: 4243.61, 0.00259796/step, 6.05181 hours remaining, 209.347656 MB of memory in use. ENERGY: 1614000 677.8218 1886.2561 1839.2030 113.0586 -212844.7384 18176.2343 0.0000 0.0000 34501.9934 -155650.1711 298.6864 -190152.1645 -155557.3281 299.5917 5.4345 37.6552 562060.8525 -4.0998 -4.0818 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1615000 WRITING COORDINATES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1615000 -622.204 201.626 -100.867 201.626 -169.489 7.25121 -100.867 7.24901 -216.238 GPRESSURE: 1615000 -528.179 205.748 -58.8046 189.987 -153.212 -43.195 -98.1991 13.3208 -233.421 PRESSAVG: 1615000 33.0306 16.7786 17.7573 16.7786 -16.8178 -28.1999 17.7573 -28.1999 -5.79442 GPRESSAVG: 1615000 32.9075 16.5963 18.2134 16.7824 -16.6538 -28.2085 17.0152 -28.6131 -5.83202 TIMING: 1615000 CPU: 4246.49, 0.00288361/step Wall: 4246.49, 0.00288361/step, 6.71641 hours remaining, 209.347656 MB of memory in use. ENERGY: 1615000 646.9724 1868.7656 1837.5800 100.1130 -212093.0175 17550.2481 0.0000 0.0000 34383.2254 -155706.1131 297.6582 -190089.3385 -155609.7126 299.6905 -335.9769 -304.9376 563405.3601 3.4728 3.4739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1615000 PRESSURE: 1616000 -199.706 225.729 -51.8366 225.73 -63.0226 -214.629 -51.8359 -214.629 -60.0778 GPRESSURE: 1616000 -167.696 260.854 -44.1527 84.8993 12.6141 -246.859 -36.6187 -247.697 -50.7154 PRESSAVG: 1616000 -27.0816 41.8993 -10.9683 41.8993 6.59589 6.46141 -10.9683 6.46137 11.1055 GPRESSAVG: 1616000 -27.2486 42.0311 -11.4272 42.084 6.96437 6.72626 -10.4976 6.16316 10.8754 TIMING: 1616000 CPU: 4249.09, 0.00260127/step Wall: 4249.09, 0.00260127/step, 6.05808 hours remaining, 209.347656 MB of memory in use. ENERGY: 1616000 666.9243 1821.8628 1846.7957 101.1052 -212833.6549 18164.6605 0.0000 0.0000 34478.1354 -155754.1709 298.4799 -190232.3064 -155665.2010 299.1351 -107.6021 -68.5993 561121.8393 -3.1267 -3.1363 LDB: ============= START OF LOAD BALANCING ============== 4253.23 LDB: ============== END OF LOAD BALANCING =============== 4253.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4253.23 LDB: ============= START OF LOAD BALANCING ============== 4253.49 LDB: Largest compute 5797 load 0.026649 is 22.2% of average load 0.120211 LDB: Average compute 0.001378 is 1.1% of average load 0.120211 LDB: TIME 4253.5 LOAD: AVG 0.120211 MAX 0.167906 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.664 MB LDB: TIME 4253.5 LOAD: AVG 0.120211 MAX 0.167906 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.664 MB LDB: TIME 4253.5 LOAD: AVG 0.120211 MAX 0.167906 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.664 MB LDB: ============== END OF LOAD BALANCING =============== 4253.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4253.51 PRESSURE: 1617000 42.3776 -112.677 -71.9953 -112.678 -209.303 -101.071 -71.9957 -101.071 -117.887 GPRESSURE: 1617000 33.796 -144.17 -38.5254 -87.7311 -107.446 -54.5059 -16.3523 -84.6014 -116.562 PRESSAVG: 1617000 29.7438 11.8268 -11.6891 11.8268 -25.1911 -14.8171 -11.6891 -14.8171 18.9377 GPRESSAVG: 1617000 29.9767 11.6212 -11.8211 11.7961 -25.44 -14.9225 -11.6486 -14.0832 19.2562 TIMING: 1617000 CPU: 4251.7, 0.00261051/step Wall: 4251.7, 0.00261051/step, 6.07887 hours remaining, 209.144531 MB of memory in use. ENERGY: 1617000 658.3045 1840.7882 1852.3956 122.8862 -212979.0137 18119.2432 0.0000 0.0000 34361.7248 -156023.6711 297.4721 -190385.3959 -155926.3321 298.5920 -94.9374 -63.4038 562040.7840 7.8301 7.9309 PRESSURE: 1618000 -90.4539 34.9782 -60.8309 34.9791 150.454 -0.857624 -60.8299 -0.85807 9.70977 GPRESSURE: 1618000 -52.7283 50.7132 -65.6342 33.1913 147.214 21.992 -11.456 -11.9274 72.4245 PRESSAVG: 1618000 13.5505 26.4566 -16.4777 26.4566 -29.0769 -17.0093 -16.4777 -17.0093 2.7226 GPRESSAVG: 1618000 13.5903 26.651 -16.1949 26.5623 -29.0695 -16.9445 -16.3878 -17.1748 2.80068 TIMING: 1618000 CPU: 4254.29, 0.00259352/step Wall: 4254.29, 0.00259352/step, 6.03857 hours remaining, 209.343750 MB of memory in use. ENERGY: 1618000 648.7595 1859.1921 1845.7956 94.1786 -212653.8915 18201.6511 0.0000 0.0000 34548.1347 -155456.1799 299.0859 -190004.3146 -155359.0916 299.1534 23.2366 55.6367 561508.1665 -4.2679 -4.2262 PRESSURE: 1619000 -292.526 17.3355 30.2404 17.3352 -287.914 -41.0531 30.2417 -41.0519 -196.08 GPRESSURE: 1619000 -221.086 2.38154 -26.1427 -4.72087 -327.768 7.58507 3.61282 -88.5207 -129.672 PRESSAVG: 1619000 -4.78753 7.07769 24.2419 7.07769 -5.80283 -9.00847 24.2419 -9.00851 18.1441 GPRESSAVG: 1619000 -4.82574 7.04099 24.6343 7.27904 -5.68864 -9.00212 23.8356 -9.31863 17.9626 TIMING: 1619000 CPU: 4256.89, 0.00259606/step Wall: 4256.89, 0.00259606/step, 6.04378 hours remaining, 209.343750 MB of memory in use. ENERGY: 1619000 606.9554 1916.0825 1866.7544 115.8569 -212357.8042 17688.6321 0.0000 0.0000 34450.5221 -155713.0009 298.2408 -190163.5230 -155622.5916 299.7465 -258.8401 -226.1756 562854.6065 2.5179 2.4827 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1620000 WRITING COORDINATES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1620000 145.181 -121.514 -24.5764 -121.513 -77.9318 13.2742 -24.577 13.2723 -234.341 GPRESSURE: 1620000 153.944 -137.321 -6.24455 -137.816 -8.34445 96.8078 12.0948 -34.3355 -201.696 PRESSAVG: 1620000 -14.9261 9.40963 -4.76041 9.40962 4.76703 -5.1915 -4.76042 -5.19147 29.5451 GPRESSAVG: 1620000 -15.0181 9.83581 -4.86426 9.27705 4.957 -5.00793 -4.60476 -4.89968 29.468 TIMING: 1620000 CPU: 4259.53, 0.00263593/step Wall: 4259.53, 0.00263593/step, 6.13587 hours remaining, 209.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620000 620.5523 1897.0264 1859.1182 102.2873 -212644.7313 17988.3847 0.0000 0.0000 34737.2373 -155440.1252 300.7229 -190177.3624 -155342.5081 299.7282 -55.6973 -18.6989 561959.5469 6.4620 6.4690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1620000 LDB: ============= START OF LOAD BALANCING ============== 4263.67 LDB: ============== END OF LOAD BALANCING =============== 4263.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4263.68 LDB: ============= START OF LOAD BALANCING ============== 4263.94 LDB: Largest compute 5797 load 0.027602 is 23.0% of average load 0.120237 LDB: Average compute 0.001373 is 1.1% of average load 0.120237 LDB: TIME 4263.94 LOAD: AVG 0.120237 MAX 0.170755 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.82 MB LDB: TIME 4263.94 LOAD: AVG 0.120237 MAX 0.170755 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.02 MB LDB: TIME 4263.94 LOAD: AVG 0.120237 MAX 0.170755 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4263.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4263.95 PRESSURE: 1621000 -41.887 64.7054 180.595 64.707 -2.82924 47.3587 180.595 47.3585 47.6625 GPRESSURE: 1621000 16.5012 32.8131 139.49 122.38 33.1806 95.3873 197.294 63.9294 49.3808 PRESSAVG: 1621000 13.7667 -27.4137 44.004 -27.4137 -4.83908 9.52366 44.004 9.52373 8.27237 GPRESSAVG: 1621000 13.7401 -27.534 44.2219 -27.1763 -5.13432 9.32709 43.9383 9.64817 8.49864 TIMING: 1621000 CPU: 4262.14, 0.00261797/step Wall: 4262.14, 0.00261797/step, 6.09333 hours remaining, 210.414062 MB of memory in use. ENERGY: 1621000 630.9978 1857.0052 1845.3575 109.1349 -213128.3030 18287.8290 0.0000 0.0000 34529.6520 -155868.3266 298.9259 -190397.9785 -155764.2569 299.7469 0.9821 33.0209 562058.1610 5.7333 5.7015 PRESSURE: 1622000 247.783 -204.09 19.6095 -204.09 341.125 7.66098 19.6106 7.6617 270.412 GPRESSURE: 1622000 314.028 -175.059 47.505 -218.901 312.396 -82.4406 42.868 86.2747 322.482 PRESSAVG: 1622000 -24.3874 3.73513 17.9391 3.73518 19.2303 15.1669 17.9392 15.1669 11.0658 GPRESSAVG: 1622000 -24.1179 3.76736 18.0671 3.92767 19.1213 15.4776 17.9557 15.1194 10.9339 TIMING: 1622000 CPU: 4264.74, 0.00259798/step Wall: 4264.74, 0.00259798/step, 6.04608 hours remaining, 210.414062 MB of memory in use. ENERGY: 1622000 615.0100 1872.8944 1849.4139 105.7345 -213592.0897 18632.3510 0.0000 0.0000 34345.3655 -156171.3205 297.3305 -190516.6859 -156082.6927 298.1762 286.4401 316.3018 560339.2857 1.9696 1.9791 PRESSURE: 1623000 -62.9759 -44.2493 -39.2379 -44.2494 -446.129 -34.987 -39.237 -34.9877 -178.331 GPRESSURE: 1623000 -47.7579 37.1675 -148.256 -77.2927 -370.743 5.50513 -83.8884 -76.6736 -158.429 PRESSAVG: 1623000 -20.9543 24.0626 -4.31547 24.0626 -5.02787 -5.87993 -4.31545 -5.87997 17.0267 GPRESSAVG: 1623000 -20.8534 23.8865 -4.19745 24.1173 -4.89462 -5.60852 -4.69067 -5.77707 17.0045 TIMING: 1623000 CPU: 4267.34, 0.00259412/step Wall: 4267.34, 0.00259412/step, 6.03637 hours remaining, 210.414062 MB of memory in use. ENERGY: 1623000 634.0757 1842.5616 1845.9800 103.7208 -212805.5974 17781.9214 0.0000 0.0000 34424.7062 -156172.6317 298.0173 -190597.3379 -156077.3200 298.0588 -229.1453 -192.3103 560130.8882 -2.9852 -2.9145 PRESSURE: 1624000 134.047 -20.5869 60.8861 -20.5867 91.1157 -104.333 60.887 -104.333 182.718 GPRESSURE: 1624000 146.342 -51.7109 11.0973 10.7712 161.394 -66.6477 76.9866 -129.064 196.162 PRESSAVG: 1624000 -22.7104 50.4783 -23.6755 50.4784 -8.1512 16.615 -23.6755 16.615 35.4074 GPRESSAVG: 1624000 -22.8802 50.8636 -23.6318 50.2233 -8.31735 16.5057 -23.6145 16.7692 35.5927 TIMING: 1624000 CPU: 4269.93, 0.00258826/step Wall: 4269.93, 0.00258826/step, 6.02202 hours remaining, 210.414062 MB of memory in use. ENERGY: 1624000 626.6099 1891.2295 1848.7916 96.9903 -213172.8251 18200.4423 0.0000 0.0000 34613.0696 -155895.6918 299.6480 -190508.7614 -155797.5581 299.1925 135.9602 167.9658 560326.5986 1.5153 1.4651 LDB: ============= START OF LOAD BALANCING ============== 4274.06 LDB: ============== END OF LOAD BALANCING =============== 4274.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4274.07 LDB: ============= START OF LOAD BALANCING ============== 4274.33 LDB: Largest compute 5797 load 0.028239 is 23.5% of average load 0.120278 LDB: Average compute 0.001371 is 1.1% of average load 0.120278 LDB: TIME 4274.33 LOAD: AVG 0.120278 MAX 0.16915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.547 MB LDB: TIME 4274.33 LOAD: AVG 0.120278 MAX 0.16915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: TIME 4274.33 LOAD: AVG 0.120278 MAX 0.16915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: ============== END OF LOAD BALANCING =============== 4274.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4274.34 PRESSURE: 1625000 43.1927 81.415 -82.8006 81.4155 -229.274 -66.6071 -82.8006 -66.6069 -18.8176 GPRESSURE: 1625000 80.9061 23.7788 -106.805 119.704 -165.031 -51.988 -105.746 3.43963 -13.6107 PRESSAVG: 1625000 22.1606 -6.72792 -8.95961 -6.72792 -27.3898 4.05346 -8.9596 4.05352 2.79099 GPRESSAVG: 1625000 21.8906 -6.84839 -9.11218 -6.57823 -27.4707 3.59169 -9.02946 4.16329 3.10215 TIMING: 1625000 CPU: 4272.53, 0.00260739/step Wall: 4272.53, 0.00260739/step, 6.06581 hours remaining, 212.742188 MB of memory in use. ENERGY: 1625000 655.7724 1872.3557 1864.7543 112.4148 -213028.7889 18154.9033 0.0000 0.0000 34546.6652 -155821.9233 299.0731 -190368.5884 -155726.4629 299.3211 -68.2995 -32.5785 561473.2604 -0.8127 -0.8260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1625000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1625000 WRITING COORDINATES TO RESTART FILE AT STEP 1625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1626000 140.511 -51.2408 10.7869 -51.2423 -30.9083 111.078 10.7868 111.077 251.392 GPRESSURE: 1626000 164.783 -89.4919 -25.8378 -48.9384 -3.57799 89.1824 -2.82529 86.1634 283.974 PRESSAVG: 1626000 -18.1853 1.28435 -36.1239 1.28436 -7.43136 7.25758 -36.1238 7.25759 30.6339 GPRESSAVG: 1626000 -17.9644 1.30703 -36.2622 1.11106 -7.31186 7.5299 -36.0939 7.26374 30.2466 TIMING: 1626000 CPU: 4275.15, 0.00261449/step Wall: 4275.15, 0.00261449/step, 6.0816 hours remaining, 212.812500 MB of memory in use. ENERGY: 1626000 637.3004 1830.3925 1856.0362 110.7287 -213066.5385 18472.6834 0.0000 0.0000 34492.6465 -155666.7508 298.6055 -190159.3972 -155572.6674 299.2108 120.3317 148.3931 562414.6583 1.6724 1.6568 PRESSURE: 1627000 186.132 7.13973 -37.4347 7.14 -236.656 -59.737 -37.436 -59.7391 -44.5091 GPRESSURE: 1627000 210.637 37.6014 -73.4554 -42.6669 -159.853 -104.014 -110.509 -59.4708 -50.1034 PRESSAVG: 1627000 -31.5531 3.01644 6.5129 3.01641 -5.62041 14.2978 6.51294 14.2978 39.6945 GPRESSAVG: 1627000 -31.6196 3.03366 6.16711 3.11188 -5.41654 14.5688 7.14797 13.9655 39.7631 TIMING: 1627000 CPU: 4277.74, 0.00258935/step Wall: 4277.74, 0.00258935/step, 6.02239 hours remaining, 212.812500 MB of memory in use. ENERGY: 1627000 605.3628 1868.2887 1859.8729 100.7710 -212784.8152 18121.0269 0.0000 0.0000 34511.4721 -155718.0208 298.7685 -190229.4930 -155622.5315 299.6025 -31.6779 0.2270 562707.6750 0.8403 0.9090 PRESSURE: 1628000 -275.298 123.626 -18.2152 123.625 -136.543 -102.726 -18.2153 -102.726 -372.247 GPRESSURE: 1628000 -221.654 50.8985 -58.919 61.4109 -115.143 -55.627 11.8557 -93.5843 -343.567 PRESSAVG: 1628000 -16.2032 19.532 -1.57749 19.532 -20.3567 10.6662 -1.57752 10.6663 25.5287 GPRESSAVG: 1628000 -16.2617 19.7377 -1.46713 19.6541 -20.2902 10.4657 -1.68045 10.7415 25.4934 TIMING: 1628000 CPU: 4280.33, 0.00259654/step Wall: 4280.33, 0.00259654/step, 6.0384 hours remaining, 212.812500 MB of memory in use. ENERGY: 1628000 637.9484 1874.9671 1844.5919 106.4217 -212303.2604 17671.8127 0.0000 0.0000 34508.4250 -155659.0937 298.7421 -190167.5186 -155563.5373 299.4253 -261.3627 -226.7879 563011.1169 -3.6771 -3.6862 LDB: ============= START OF LOAD BALANCING ============== 4284.48 LDB: ============== END OF LOAD BALANCING =============== 4284.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4284.48 LDB: ============= START OF LOAD BALANCING ============== 4284.74 LDB: Largest compute 5797 load 0.026979 is 22.5% of average load 0.120048 LDB: Average compute 0.001373 is 1.1% of average load 0.120048 LDB: TIME 4284.74 LOAD: AVG 0.120048 MAX 0.170591 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.562 MB LDB: TIME 4284.74 LOAD: AVG 0.120048 MAX 0.170591 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.766 MB LDB: TIME 4284.74 LOAD: AVG 0.120048 MAX 0.170591 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.766 MB LDB: ============== END OF LOAD BALANCING =============== 4284.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4284.75 PRESSURE: 1629000 -47.5971 146.068 78.5956 146.068 -74.9626 -5.69086 78.5957 -5.69124 27.9233 GPRESSURE: 1629000 -60.9582 159.437 37.1172 189.256 -15.079 -11.6497 13.0993 -26.3807 87.5858 PRESSAVG: 1629000 5.26219 -3.61149 10.9059 -3.6115 8.80611 0.878613 10.9058 0.878616 23.3154 GPRESSAVG: 1629000 5.35947 -3.68302 11.1473 -3.4413 8.61849 0.848808 10.1273 0.987881 23.2473 TIMING: 1629000 CPU: 4282.95, 0.00261379/step Wall: 4282.95, 0.00261379/step, 6.07779 hours remaining, 208.632812 MB of memory in use. ENERGY: 1629000 666.9965 1912.7563 1854.0878 99.7101 -213038.6271 18085.1155 0.0000 0.0000 34608.4794 -155811.4815 299.6083 -190419.9609 -155720.1914 299.4188 -31.5455 3.8495 562072.9486 12.4612 12.4084 PRESSURE: 1630000 -119.654 -68.5176 -27.2329 -68.5171 165.855 177.713 -27.2336 177.713 -132.439 GPRESSURE: 1630000 -102.415 -81.3525 -62.2462 -125.158 185.905 18.5002 -28.6625 253.927 -56.0976 PRESSAVG: 1630000 -13.0552 -9.73069 -21.9386 -9.7307 2.43486 7.02321 -21.9386 7.02324 3.42089 GPRESSAVG: 1630000 -13.2169 -9.53662 -22.062 -9.45692 2.43127 7.09068 -21.3562 6.92259 3.54154 TIMING: 1630000 CPU: 4285.54, 0.00259766/step Wall: 4285.54, 0.00259766/step, 6.03957 hours remaining, 208.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630000 635.3715 1887.1480 1856.6782 98.4632 -212924.6626 18296.9418 0.0000 0.0000 34478.7575 -155671.3025 298.4853 -190150.0600 -155574.5567 299.0072 -28.7458 9.1307 563974.9808 -2.3998 -2.4147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1630000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1630000 WRITING COORDINATES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1631000 159.372 21.9201 -64.6441 21.9201 -10.5296 -6.30525 -64.6437 -6.30606 67.0227 GPRESSURE: 1631000 182.966 14.2 -77.7504 33.9608 -6.42211 -35.9629 -99.4569 99.3021 132.151 PRESSAVG: 1631000 -3.5428 2.23938 0.273265 2.23938 -5.47637 0.265235 0.273303 0.265233 1.8109 GPRESSAVG: 1631000 -3.62867 2.32985 0.472172 2.06241 -5.60661 -0.116363 0.182405 0.351663 1.85173 TIMING: 1631000 CPU: 4288.21, 0.00266568/step Wall: 4288.21, 0.00266568/step, 6.19698 hours remaining, 208.632812 MB of memory in use. ENERGY: 1631000 603.8508 1781.2012 1873.6661 109.5348 -213023.9831 18229.9013 0.0000 0.0000 34576.3087 -155849.5201 299.3298 -190425.8288 -155747.4536 299.0842 71.9549 102.8980 561768.3642 -2.4028 -2.4612 PRESSURE: 1632000 158.1 150.621 99.5682 150.622 204.215 60.6076 99.5673 60.6074 3.08373 GPRESSURE: 1632000 144.418 179.552 91.5874 82.5818 259.419 97.4981 88.956 -13.8638 61.1439 PRESSAVG: 1632000 36.2011 1.42965 33.185 1.42965 -18.5926 29.9777 33.185 29.9777 -8.14623 GPRESSAVG: 1632000 36.1213 1.16207 33.0552 1.42875 -18.5207 30.1439 32.9931 30.0097 -8.19 TIMING: 1632000 CPU: 4290.8, 0.00259257/step Wall: 4290.8, 0.00259257/step, 6.02629 hours remaining, 208.632812 MB of memory in use. ENERGY: 1632000 603.5636 1835.6265 1832.0394 112.0716 -213369.4700 18315.1914 0.0000 0.0000 34735.2320 -155935.7455 300.7056 -190670.9775 -155837.0665 298.4043 121.7997 154.9936 561219.0094 3.1541 3.1369 LDB: ============= START OF LOAD BALANCING ============== 4294.95 LDB: ============== END OF LOAD BALANCING =============== 4294.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4294.95 LDB: ============= START OF LOAD BALANCING ============== 4295.21 LDB: Largest compute 5797 load 0.027800 is 23.1% of average load 0.120174 LDB: Average compute 0.001374 is 1.1% of average load 0.120174 LDB: TIME 4295.21 LOAD: AVG 0.120174 MAX 0.169732 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 4295.21 LOAD: AVG 0.120174 MAX 0.169732 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 4295.21 LOAD: AVG 0.120174 MAX 0.169732 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: ============== END OF LOAD BALANCING =============== 4295.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4295.22 PRESSURE: 1633000 169.975 115.353 103.01 115.352 -108.193 27.198 103.01 27.1988 -54.8398 GPRESSURE: 1633000 156.408 233.566 164.196 17.617 -52.4847 38.664 51.5431 54.1187 5.82411 PRESSAVG: 1633000 4.38697 34.5832 -26.9191 34.5832 -22.3615 24.7391 -26.919 24.7392 13.0557 GPRESSAVG: 1633000 4.22591 34.7142 -27.1897 34.4889 -21.8532 25.006 -26.6177 24.5197 12.7963 TIMING: 1633000 CPU: 4293.42, 0.00261281/step Wall: 4293.42, 0.00261281/step, 6.07262 hours remaining, 209.144531 MB of memory in use. ENERGY: 1633000 641.0609 1867.4141 1858.1450 110.8747 -213101.8192 18173.8949 0.0000 0.0000 34518.2517 -155932.1779 298.8272 -190450.4296 -155835.8881 298.5680 2.3141 36.5824 561069.1308 -1.6396 -1.6103 PRESSURE: 1634000 -277.436 131.313 -33.4119 131.312 -170.773 -32.6196 -33.412 -32.6201 30.1391 GPRESSURE: 1634000 -239.499 151.003 -7.10743 137.998 -130.65 -19.9438 -50.1933 5.08454 47.0632 PRESSAVG: 1634000 5.29821 -7.68363 -1.80013 -7.68362 19.7275 -2.40505 -1.80011 -2.40505 1.30799 GPRESSAVG: 1634000 5.40062 -7.91398 -1.10931 -7.34865 19.6032 -2.31771 -2.33199 -2.34561 1.37085 TIMING: 1634000 CPU: 4296.01, 0.00259226/step Wall: 4296.01, 0.00259226/step, 6.02413 hours remaining, 209.144531 MB of memory in use. ENERGY: 1634000 644.4730 1851.2644 1854.3289 107.3141 -212997.1406 18034.4391 0.0000 0.0000 34495.3625 -156009.9587 298.6290 -190505.3212 -155922.2188 298.7578 -139.3569 -107.6950 562720.9742 8.7779 8.7915 PRESSURE: 1635000 87.4715 -47.1962 -54.1749 -47.1962 -135.648 -39.3085 -54.1749 -39.3083 -306.963 GPRESSURE: 1635000 87.5886 -47.7645 -81.3326 -109.939 -64.4717 -32.339 -61.996 -3.2013 -268.771 PRESSAVG: 1635000 7.72684 -3.17626 -16.435 -3.17626 15.0874 15.3449 -16.435 15.345 -11.17 GPRESSAVG: 1635000 7.71223 -3.01414 -17.4227 -3.08165 14.8879 15.2983 -15.662 15.5214 -11.1564 TIMING: 1635000 CPU: 4298.6, 0.00258919/step Wall: 4298.6, 0.00258919/step, 6.01627 hours remaining, 209.144531 MB of memory in use. ENERGY: 1635000 649.6264 1901.9783 1860.8915 113.5913 -212833.8660 18093.0237 0.0000 0.0000 34272.3281 -155942.4266 296.6982 -190214.7547 -155846.7246 298.3711 -118.3797 -81.8846 562178.5329 3.8814 3.8146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1635000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1635000 WRITING COORDINATES TO RESTART FILE AT STEP 1635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1636000 13.5296 195.996 -146.755 195.996 33.911 -121.372 -146.755 -121.371 -208.133 GPRESSURE: 1636000 29.7798 223.742 -194.27 92.1624 22.881 -113.421 -83.8111 -45.3542 -104.675 PRESSAVG: 1636000 -19.4166 25.016 8.45632 25.016 48.8732 -24.4692 8.45634 -24.4692 -3.37328 GPRESSAVG: 1636000 -19.4456 25.1181 8.66774 24.6301 49.2448 -24.4995 8.27231 -24.6645 -3.63516 TIMING: 1636000 CPU: 4301.23, 0.00263477/step Wall: 4301.23, 0.00263477/step, 6.12145 hours remaining, 209.269531 MB of memory in use. ENERGY: 1636000 666.0964 1890.8173 1838.7802 99.5593 -212853.8229 18049.5863 0.0000 0.0000 34640.6419 -155668.3415 299.8867 -190308.9834 -155573.4916 298.8461 -53.5641 -17.3381 561659.2218 8.6944 8.7213 LDB: ============= START OF LOAD BALANCING ============== 4305.37 LDB: ============== END OF LOAD BALANCING =============== 4305.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4305.38 LDB: ============= START OF LOAD BALANCING ============== 4305.64 LDB: Largest compute 5797 load 0.027111 is 22.6% of average load 0.120172 LDB: Average compute 0.001375 is 1.1% of average load 0.120172 LDB: TIME 4305.64 LOAD: AVG 0.120172 MAX 0.173861 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 4305.64 LOAD: AVG 0.120172 MAX 0.173861 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 4305.64 LOAD: AVG 0.120172 MAX 0.173861 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: ============== END OF LOAD BALANCING =============== 4305.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4305.65 PRESSURE: 1637000 -26.8644 -40.6107 -10.2737 -40.6106 -210.461 -105.972 -10.2736 -105.972 -320.899 GPRESSURE: 1637000 49.3236 17.2792 9.92946 -42.2109 -278.455 -6.41704 24.9693 -207.865 -230.985 PRESSAVG: 1637000 37.4269 1.77622 36.6787 1.7762 -27.2566 2.83041 36.6787 2.83042 -3.40801 GPRESSAVG: 1637000 37.4594 2.10206 36.6327 1.9862 -27.4428 3.23181 36.4641 2.51886 -3.05594 TIMING: 1637000 CPU: 4303.84, 0.00261257/step Wall: 4303.84, 0.00261257/step, 6.06915 hours remaining, 209.332031 MB of memory in use. ENERGY: 1637000 609.0715 1878.7646 1875.9575 93.5314 -212327.9718 17782.1310 0.0000 0.0000 34611.0109 -155477.5049 299.6302 -190088.5158 -155381.2983 300.1480 -186.0750 -153.3722 561383.6029 2.2541 2.3202 PRESSURE: 1638000 -255.99 52.0329 8.83978 52.0342 -40.4401 -95.4606 8.83913 -95.4599 -135.932 GPRESSURE: 1638000 -282.716 15.8631 37.1425 86.5884 31.4632 -143.478 6.84171 -65.2856 -65.9883 PRESSAVG: 1638000 -3.65937 -35.78 7.10097 -35.78 -11.3383 -7.91533 7.10099 -7.91532 23.2352 GPRESSAVG: 1638000 -3.78413 -36.1542 7.38991 -35.8812 -11.2537 -7.95525 7.13726 -8.05183 23.326 TIMING: 1638000 CPU: 4306.44, 0.00259152/step Wall: 4306.44, 0.00259152/step, 6.01953 hours remaining, 209.332031 MB of memory in use. ENERGY: 1638000 655.5195 1888.6328 1848.8261 101.8173 -212482.8376 17799.7873 0.0000 0.0000 34647.9156 -155540.3391 299.9497 -190188.2546 -155435.3298 300.3629 -144.1208 -105.7469 561029.1545 2.7459 2.7627 PRESSURE: 1639000 -0.14915 61.8327 -69.3532 61.8322 44.3727 53.0054 -69.3532 53.0056 134.767 GPRESSURE: 1639000 95.1534 86.4301 -158.231 53.0453 39.3692 40.925 -12.3299 63.7718 142.25 PRESSAVG: 1639000 51.9212 -26.2368 -5.11804 -26.2368 -4.15073 15.6148 -5.11805 15.6148 -22.2358 GPRESSAVG: 1639000 52.0178 -26.3933 -4.91571 -26.2151 -4.13879 15.3978 -4.8883 15.6861 -22.2627 TIMING: 1639000 CPU: 4309.03, 0.00259381/step Wall: 4309.03, 0.00259381/step, 6.02412 hours remaining, 209.332031 MB of memory in use. ENERGY: 1639000 634.9106 1870.5236 1870.7486 120.5909 -213176.8198 18256.6788 0.0000 0.0000 34660.0205 -155763.3467 300.0545 -190423.3672 -155671.1909 299.9588 59.6634 92.2576 561794.1239 8.5115 8.5388 PRESSURE: 1640000 -121.142 -26.7225 -204.538 -26.7224 188.138 -9.28708 -204.54 -9.28766 246.746 GPRESSURE: 1640000 -97.1586 -100.762 -227.095 -28.8429 233.253 -9.85642 -178.865 -1.41967 270.402 PRESSAVG: 1640000 -27.557 -22.1858 -1.35286 -22.1859 20.271 17.4616 -1.35286 17.4616 6.02037 GPRESSAVG: 1640000 -27.4737 -22.4942 -1.74775 -22.4172 20.193 17.4107 -1.58132 17.9834 5.90771 TIMING: 1640000 CPU: 4311.63, 0.00259682/step Wall: 4311.63, 0.00259682/step, 6.0304 hours remaining, 209.332031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640000 646.9788 1913.1478 1824.7183 110.2161 -212734.3610 18114.4139 0.0000 0.0000 34692.9071 -155431.9790 300.3392 -190124.8861 -155337.8148 299.8139 104.5806 135.4989 562210.1320 -0.4219 -0.4576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1640000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1640000 WRITING COORDINATES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4315.79 LDB: ============== END OF LOAD BALANCING =============== 4315.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4315.79 LDB: ============= START OF LOAD BALANCING ============== 4316.05 LDB: Largest compute 5796 load 0.026915 is 22.4% of average load 0.120069 LDB: Average compute 0.001380 is 1.1% of average load 0.120069 LDB: TIME 4316.06 LOAD: AVG 0.120069 MAX 0.168862 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.902 MB LDB: TIME 4316.06 LOAD: AVG 0.120069 MAX 0.168862 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 4316.06 LOAD: AVG 0.120069 MAX 0.168862 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4316.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4316.06 PRESSURE: 1641000 42.4985 -40.0821 167.65 -40.0809 -70.1496 99.1641 167.65 99.1658 -37.2973 GPRESSURE: 1641000 80.6141 -35.973 133.029 29.9265 -73.5625 150.261 218.455 137.314 41.5212 PRESSAVG: 1641000 3.23045 5.61467 9.4572 5.61468 -9.99583 6.88878 9.45718 6.88875 30.1144 GPRESSAVG: 1641000 2.85673 6.0667 9.03877 5.62419 -10.3265 6.75141 9.86166 6.59115 30.7638 TIMING: 1641000 CPU: 4314.26, 0.00263548/step Wall: 4314.26, 0.00263548/step, 6.11944 hours remaining, 208.246094 MB of memory in use. ENERGY: 1641000 661.2016 1891.3116 1835.1610 103.5260 -212999.0594 18323.4541 0.0000 0.0000 34703.8985 -155480.5066 300.4343 -190184.4051 -155382.6663 300.1984 -21.6495 16.1909 562264.8735 7.7830 7.7647 PRESSURE: 1642000 -364.1 -26.5332 80.655 -26.533 -241.333 0.31998 80.6547 0.319605 -354.67 GPRESSURE: 1642000 -304.048 -7.795 27.264 11.525 -239.596 44.4165 136.928 -35.6763 -305.405 PRESSAVG: 1642000 -19.8145 5.53524 3.65552 5.53526 3.24485 4.02773 3.65549 4.02764 14.3386 GPRESSAVG: 1642000 -19.6984 5.23194 4.0621 5.56488 3.62671 4.34759 3.41498 4.03292 13.9816 TIMING: 1642000 CPU: 4316.86, 0.00259597/step Wall: 4316.86, 0.00259597/step, 6.02699 hours remaining, 208.246094 MB of memory in use. ENERGY: 1642000 682.4279 1967.1018 1870.1556 102.3562 -212625.5093 17750.6246 0.0000 0.0000 34592.5544 -155660.2887 299.4704 -190252.8432 -155571.4435 299.6181 -320.0342 -283.0164 563737.4686 -0.7437 -0.6967 PRESSURE: 1643000 128.421 -30.1801 -32.9025 -30.1798 25.6742 -117.84 -32.9025 -117.839 153.798 GPRESSURE: 1643000 177.941 -100.055 15.1394 -15.9271 47.0027 -126 24.5013 -63.1362 176.485 PRESSAVG: 1643000 -15.5332 -10.7827 1.79942 -10.7828 27.8169 4.92969 1.79943 4.92971 -9.22572 GPRESSAVG: 1643000 -15.6031 -10.2443 1.52975 -11.1505 27.6947 4.92863 1.96162 5.41604 -8.98083 TIMING: 1643000 CPU: 4319.46, 0.00260403/step Wall: 4319.46, 0.00260403/step, 6.04497 hours remaining, 208.246094 MB of memory in use. ENERGY: 1643000 635.0148 1891.6017 1851.7523 105.8399 -213517.6407 18393.3874 0.0000 0.0000 34756.4317 -155883.6129 300.8891 -190640.0446 -155787.7041 299.3386 102.6313 133.8093 562003.2777 1.0193 1.0369 PRESSURE: 1644000 192.364 -24.775 -67.2273 -24.7756 176.351 87.7317 -67.2273 87.7333 20.8566 GPRESSURE: 1644000 233.75 -85.1996 -142.254 -58.919 192.722 121.457 -13.0035 167.31 66.371 PRESSAVG: 1644000 -5.03825 -24.2392 -10.5654 -24.2392 14.2104 -6.26942 -10.5654 -6.26939 19.3237 GPRESSAVG: 1644000 -4.75155 -24.7106 -9.95249 -23.6959 13.7705 -6.52239 -10.9207 -6.2691 19.2871 TIMING: 1644000 CPU: 4322.06, 0.00259695/step Wall: 4322.06, 0.00259695/step, 6.02782 hours remaining, 208.246094 MB of memory in use. ENERGY: 1644000 604.0661 1912.5818 1874.9816 105.4191 -213291.3457 18474.3049 0.0000 0.0000 34378.2489 -155941.7433 297.6151 -190319.9922 -155851.7202 298.7088 129.8572 164.2813 563098.8937 9.4986 9.4354 LDB: ============= START OF LOAD BALANCING ============== 4326.2 LDB: ============== END OF LOAD BALANCING =============== 4326.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4326.2 LDB: ============= START OF LOAD BALANCING ============== 4326.46 LDB: Largest compute 5797 load 0.026008 is 21.6% of average load 0.120253 LDB: Average compute 0.001363 is 1.1% of average load 0.120253 LDB: TIME 4326.47 LOAD: AVG 0.120253 MAX 0.170253 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.715 MB LDB: TIME 4326.47 LOAD: AVG 0.120253 MAX 0.170253 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: TIME 4326.47 LOAD: AVG 0.120253 MAX 0.170253 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: ============== END OF LOAD BALANCING =============== 4326.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4326.47 PRESSURE: 1645000 209.523 209.959 131.639 209.958 120.778 -112.281 131.64 -112.281 -122.92 GPRESSURE: 1645000 322.484 171.837 99.5994 200.943 97.814 -128.347 128.55 -167.883 -121.616 PRESSAVG: 1645000 10.5565 33.6913 -14.1689 33.6914 6.62422 -4.84853 -14.169 -4.84845 -7.59426 GPRESSAVG: 1645000 10.0557 33.7326 -14.3268 33.5935 7.07034 -5.06297 -14.2609 -4.9072 -7.35924 TIMING: 1645000 CPU: 4324.67, 0.00260789/step Wall: 4324.67, 0.00260789/step, 6.05247 hours remaining, 208.632812 MB of memory in use. ENERGY: 1645000 634.5590 1856.2369 1874.9725 108.3357 -213021.0627 18234.9730 0.0000 0.0000 34506.9752 -155805.0104 298.7295 -190311.9855 -155704.5391 298.7734 69.1268 99.5607 562020.1259 3.1955 3.2556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1645000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1645000 WRITING COORDINATES TO RESTART FILE AT STEP 1645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1646000 -440.877 72.0733 -135.534 72.0733 -177.064 42.3737 -135.535 42.3744 59.4634 GPRESSURE: 1646000 -452.317 45.6415 -150.373 15.7992 -120.45 44.1085 -163.084 -6.96213 114.926 PRESSAVG: 1646000 2.22304 -1.84518 -8.80631 -1.8452 27.096 22.8488 -8.8063 22.8488 -21.6773 GPRESSAVG: 1646000 2.40139 -1.70524 -9.02686 -1.92239 26.8614 23.2149 -8.60184 22.7219 -21.8473 TIMING: 1646000 CPU: 4327.32, 0.00265021/step Wall: 4327.32, 0.00265021/step, 6.14997 hours remaining, 208.632812 MB of memory in use. ENERGY: 1646000 620.2637 1845.4236 1848.3348 116.8225 -212969.1354 18003.7750 0.0000 0.0000 34317.5324 -156216.9834 297.0895 -190534.5158 -156121.3788 298.4587 -186.1594 -152.6135 562718.6186 2.5472 2.4718 PRESSURE: 1647000 208.442 -99.9372 -177.3 -99.9379 -180.842 64.2335 -177.3 64.2345 -50.8735 GPRESSURE: 1647000 238.105 -150.579 -122.807 -35.3091 -114.671 43.8864 -191.494 73.5081 -65.1825 PRESSAVG: 1647000 -23.3027 0.374957 -1.53513 0.374969 34.8703 -11.9496 -1.53516 -11.9496 -8.21716 GPRESSAVG: 1647000 -23.5822 0.855341 -0.604557 0.347087 35.0171 -11.8051 -1.86977 -12.055 -8.26623 TIMING: 1647000 CPU: 4329.92, 0.0026015/step Wall: 4329.92, 0.0026015/step, 6.0362 hours remaining, 208.632812 MB of memory in use. ENERGY: 1647000 638.6945 1843.0417 1880.9475 97.9435 -213373.7404 18180.5768 0.0000 0.0000 34456.3362 -156276.2002 298.2911 -190732.5364 -156182.5083 297.6131 -7.7577 19.4172 561466.6895 1.1168 1.0562 PRESSURE: 1648000 21.9952 -75.527 -63.3758 -75.5273 -183.357 42.0255 -63.3757 42.0251 -137.185 GPRESSURE: 1648000 24.2445 -155.141 -38.1933 42.3756 -134.1 33.4221 -119.01 13.1292 -91.3798 PRESSAVG: 1648000 -47.3107 -4.4125 10.5596 -4.4125 24.5912 -14.0243 10.5596 -14.0242 -1.86532 GPRESSAVG: 1648000 -47.2906 -4.48361 9.90267 -4.5133 24.3277 -13.9939 10.3446 -13.9962 -1.68551 TIMING: 1648000 CPU: 4332.52, 0.00260119/step Wall: 4332.52, 0.00260119/step, 6.03477 hours remaining, 208.632812 MB of memory in use. ENERGY: 1648000 616.7975 1894.5354 1854.7610 104.4614 -212965.7306 18102.8472 0.0000 0.0000 34440.6011 -155951.7270 298.1549 -190392.3280 -155853.8558 298.2719 -99.5155 -67.0785 563026.2140 -8.1949 -8.2161 LDB: ============= START OF LOAD BALANCING ============== 4336.66 LDB: ============== END OF LOAD BALANCING =============== 4336.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4336.67 LDB: ============= START OF LOAD BALANCING ============== 4336.93 LDB: Largest compute 5796 load 0.024856 is 20.7% of average load 0.120183 LDB: Average compute 0.001369 is 1.1% of average load 0.120183 LDB: TIME 4336.93 LOAD: AVG 0.120183 MAX 0.168483 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.684 MB LDB: TIME 4336.93 LOAD: AVG 0.120183 MAX 0.168483 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: TIME 4336.93 LOAD: AVG 0.120183 MAX 0.168483 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4336.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4336.94 PRESSURE: 1649000 -134.625 27.9094 -21.1172 27.9095 -45.3729 61.4645 -21.1172 61.4644 115.589 GPRESSURE: 1649000 -97.2298 -4.56698 -106.782 90.7153 -16.2449 2.12875 13.557 179.536 155.186 PRESSAVG: 1649000 -6.28984 -18.724 3.42537 -18.724 -20.0264 -21.3324 3.42537 -21.3324 27.6999 GPRESSAVG: 1649000 -6.40065 -18.7762 3.46845 -18.7543 -19.8956 -21.1442 4.09354 -21.7471 27.7691 TIMING: 1649000 CPU: 4335.13, 0.00261119/step Wall: 4335.13, 0.00261119/step, 6.05723 hours remaining, 208.746094 MB of memory in use. ENERGY: 1649000 637.9753 1911.3595 1861.5378 118.0248 -213455.1645 18383.2739 0.0000 0.0000 34318.6080 -156224.3852 297.0988 -190542.9932 -156130.8885 298.1318 -21.4697 13.9039 561410.1209 0.4612 0.4910 PRESSURE: 1650000 126.712 42.0891 -36.4076 42.0893 128.735 30.4341 -36.4077 30.4344 -29.6755 GPRESSURE: 1650000 171.728 36.1433 4.61607 44.5364 143.543 37.7546 28.2873 123.155 14.7604 PRESSAVG: 1650000 -48.7803 -1.4062 -20.0563 -1.40621 44.5241 -2.2358 -20.0563 -2.23586 2.2121 GPRESSAVG: 1650000 -48.6791 -1.30563 -20.2399 -1.13757 44.6145 -2.32487 -20.0947 -1.9692 2.07966 TIMING: 1650000 CPU: 4337.73, 0.0025948/step Wall: 4337.73, 0.0025948/step, 6.0185 hours remaining, 208.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650000 623.7889 1867.8940 1850.6945 100.9543 -213292.8049 18219.9589 0.0000 0.0000 34398.4531 -156231.0612 297.7901 -190629.5143 -156151.4585 297.8902 75.2571 110.0104 560713.0396 -0.6814 -0.6617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1650000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1650000 WRITING COORDINATES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1651000 -138.259 -45.6756 10.2855 -45.6754 -141.796 82.6045 10.2853 82.606 93.8817 GPRESSURE: 1651000 -58.9174 -130.416 12.3684 104.987 -124.286 74.9847 -50.4637 31.6137 100.471 PRESSAVG: 1651000 14.1998 -7.36078 -9.87243 -7.36077 35.1529 -7.28664 -9.87242 -7.2867 -31.5333 GPRESSAVG: 1651000 13.9636 -7.58377 -9.75324 -7.59888 35.373 -8.08387 -10.1384 -6.69653 -31.4759 TIMING: 1651000 CPU: 4340.41, 0.00268558/step Wall: 4340.41, 0.00268558/step, 6.2283 hours remaining, 208.746094 MB of memory in use. ENERGY: 1651000 623.8952 1837.4470 1866.8731 102.1057 -213403.5796 18395.9115 0.0000 0.0000 34477.2949 -156100.0522 298.4726 -190577.3471 -156004.1752 297.8663 -62.0577 -27.5777 562493.4395 5.9398 5.9536 PRESSURE: 1652000 -11.0356 159.079 158.573 159.079 219.104 -125.122 158.573 -125.121 -0.0090929 GPRESSURE: 1652000 52.4848 136.524 116.757 148.94 222.454 -99.17 121.225 -88.8997 32.4361 PRESSAVG: 1652000 -6.72919 8.73072 31.8404 8.73071 21.3341 11.6215 31.8404 11.6215 -13.2373 GPRESSAVG: 1652000 -6.45057 8.91018 31.7402 8.46502 21.2091 12.2983 31.5892 11.0969 -13.4122 TIMING: 1652000 CPU: 4343.02, 0.00260387/step Wall: 4343.02, 0.00260387/step, 6.0381 hours remaining, 208.746094 MB of memory in use. ENERGY: 1652000 627.3520 1844.0087 1859.8752 112.9972 -213308.9117 18401.6966 0.0000 0.0000 34456.4780 -156006.5040 298.2924 -190462.9820 -155910.7441 298.8286 69.3532 102.4581 560741.8017 0.4559 0.4488 LDB: ============= START OF LOAD BALANCING ============== 4347.16 LDB: ============== END OF LOAD BALANCING =============== 4347.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4347.16 LDB: ============= START OF LOAD BALANCING ============== 4347.42 LDB: Largest compute 5796 load 0.025473 is 21.2% of average load 0.120086 LDB: Average compute 0.001368 is 1.1% of average load 0.120086 LDB: TIME 4347.42 LOAD: AVG 0.120086 MAX 0.168725 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.387 MB LDB: TIME 4347.42 LOAD: AVG 0.120086 MAX 0.168725 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: TIME 4347.42 LOAD: AVG 0.120086 MAX 0.168725 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: ============== END OF LOAD BALANCING =============== 4347.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4347.43 PRESSURE: 1653000 -361.603 -91.2262 31.4357 -91.2241 -114.148 25.6855 31.4362 25.686 -111.76 GPRESSURE: 1653000 -343.725 -85.8052 -58.0693 -175.444 -74.5215 5.83671 37.4084 72.2579 -61.9764 PRESSAVG: 1653000 -11.759 10.0082 29.9212 10.0081 51.7249 3.59921 29.9212 3.59921 -43.5641 GPRESSAVG: 1653000 -11.8676 9.91095 30.4403 10.3827 51.6646 3.47418 29.778 3.693 -43.5404 TIMING: 1653000 CPU: 4345.62, 0.00260917/step Wall: 4345.62, 0.00260917/step, 6.04965 hours remaining, 210.160156 MB of memory in use. ENERGY: 1653000 606.8171 1865.4714 1842.0387 103.4354 -213083.4829 18112.8637 0.0000 0.0000 34533.9699 -156018.8865 298.9632 -190552.8565 -155919.0006 298.4673 -195.8369 -160.0741 562351.2327 -1.1994 -1.2478 PRESSURE: 1654000 -91.0442 208.835 -44.4371 208.836 -28.9094 53.2452 -44.4373 53.2463 -181.167 GPRESSURE: 1654000 -87.7642 250.824 -76.8379 99.8877 50.7409 107.981 -82.5473 3.11925 -153.6 PRESSAVG: 1654000 21.2763 -15.1888 12.0487 -15.1888 -35.5517 -38.4215 12.0487 -38.4215 22.8157 GPRESSAVG: 1654000 21.2364 -14.7537 11.6946 -15.6506 -35.5008 -38.2896 12.3951 -38.6763 23.0117 TIMING: 1654000 CPU: 4348.22, 0.00259466/step Wall: 4348.22, 0.00259466/step, 6.01529 hours remaining, 210.359375 MB of memory in use. ENERGY: 1654000 625.4518 1888.6918 1840.5040 109.2494 -212606.3173 17964.5454 0.0000 0.0000 34584.2709 -155593.6041 299.3987 -190177.8750 -155502.2850 299.0508 -100.3736 -63.5412 562436.0853 2.8468 2.9158 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1655000 WRITING COORDINATES TO RESTART FILE AT STEP 1655000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1655000 -131.211 100.918 11.534 100.918 93.1906 6.58483 11.5336 6.58565 -6.84952 GPRESSURE: 1655000 -57.5657 106.949 145.5 110.985 75.5654 25.1115 -40.9034 -49.6966 35.046 PRESSAVG: 1655000 50.447 -27.9164 40.362 -27.9163 5.47896 -18.5256 40.3619 -18.5256 -51.2073 GPRESSAVG: 1655000 50.7234 -28.2927 40.2479 -27.7201 5.46551 -18.5596 40.593 -17.9183 -51.3927 TIMING: 1655000 CPU: 4350.83, 0.00260637/step Wall: 4350.83, 0.00260637/step, 6.0417 hours remaining, 210.359375 MB of memory in use. ENERGY: 1655000 665.1549 1888.4561 1844.5716 112.9991 -213092.6273 18279.2391 0.0000 0.0000 34681.5111 -155620.6954 300.2405 -190302.2066 -155529.6607 299.5016 -14.9567 17.6819 562497.2994 1.5729 1.5987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1655000 WRITING VELOCITIES TO RESTART FILE AT STEP 1655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1656000 -231.757 39.5823 -66.2929 39.5827 167.427 39.4396 -66.2945 39.4395 -14.0929 GPRESSURE: 1656000 -120.977 -58.8473 -46.4351 97.9766 107.137 81.8512 -60.8296 -0.682779 27.3274 PRESSAVG: 1656000 -21.7559 -0.649617 -1.87596 -0.649634 14.5506 10.2039 -1.87595 10.2039 1.70715 GPRESSAVG: 1656000 -21.8734 -0.740319 -2.01479 -0.453289 14.6029 10.5239 -1.96574 10.0311 1.72539 TIMING: 1656000 CPU: 4353.43, 0.00260038/step Wall: 4353.43, 0.00260038/step, 6.0271 hours remaining, 210.359375 MB of memory in use. ENERGY: 1656000 669.7803 1898.7772 1887.4766 111.7972 -212949.1215 18157.9364 0.0000 0.0000 34705.6890 -155517.6648 300.4498 -190223.3538 -155424.8409 300.0085 -26.1408 4.4957 563217.4919 -1.8327 -1.8484 LDB: ============= START OF LOAD BALANCING ============== 4357.57 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4357.57 LDB: =============== DONE WITH MIGRATION ================ 4357.57 LDB: ============= START OF LOAD BALANCING ============== 4357.83 LDB: Largest compute 5796 load 0.025245 is 21.0% of average load 0.120197 LDB: Average compute 0.001369 is 1.1% of average load 0.120197 LDB: TIME 4357.83 LOAD: AVG 0.120197 MAX 0.168979 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 4357.83 LOAD: AVG 0.120197 MAX 0.168979 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: TIME 4357.83 LOAD: AVG 0.120197 MAX 0.168979 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4357.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4357.84 PRESSURE: 1657000 -269.77 55.4545 -61.6887 55.4542 -46.8978 -25.8218 -61.6896 -25.8225 -193.237 GPRESSURE: 1657000 -220.678 61.6135 -12.5436 83.6617 12.4109 -102.447 -96.5214 31.2757 -205.538 PRESSAVG: 1657000 -6.00287 16.6029 16.7928 16.603 -9.41061 7.85282 16.7928 7.85281 23.6858 GPRESSAVG: 1657000 -6.47064 16.702 17.3758 16.4625 -9.2076 7.94222 16.7698 7.72575 23.81 TIMING: 1657000 CPU: 4356.03, 0.00260769/step Wall: 4356.03, 0.00260769/step, 6.04333 hours remaining, 209.449219 MB of memory in use. ENERGY: 1657000 634.3587 1923.6427 1879.6446 121.9300 -212447.0988 17784.1223 0.0000 0.0000 34585.5859 -155517.8147 299.4101 -190103.4006 -155416.5173 299.8140 -169.9684 -137.9350 561852.4766 2.7574 2.7106 PRESSURE: 1658000 91.0755 -50.4479 -35.7321 -50.4479 173.202 -37.4283 -35.7318 -37.4292 16.0231 GPRESSURE: 1658000 150.687 -1.02924 3.59571 -171.092 173.153 -50.7245 -59.6095 -18.6548 47.4963 PRESSAVG: 1658000 -5.26288 10.5966 0.975564 10.5965 25.9943 -7.38859 0.97558 -7.38857 -3.95894 GPRESSAVG: 1658000 -5.19494 10.8907 0.537083 10.4807 25.7335 -6.98718 0.721068 -7.84629 -4.05743 TIMING: 1658000 CPU: 4358.63, 0.00259683/step Wall: 4358.63, 0.00259683/step, 6.01743 hours remaining, 209.449219 MB of memory in use. ENERGY: 1658000 615.3990 1920.2336 1840.7566 106.7147 -213201.0120 18384.5776 0.0000 0.0000 34400.7540 -155932.5764 297.8100 -190333.3304 -155835.6781 299.1539 93.4335 123.7789 561067.8089 5.5908 5.4937 PRESSURE: 1659000 -319.912 -58.5292 -14.1041 -58.5286 -171.209 28.0545 -14.1053 28.0552 -151.68 GPRESSURE: 1659000 -301.16 -46.6777 -43.0601 1.02919 -156.28 98.8611 -19.5128 7.51083 -86.1128 PRESSAVG: 1659000 -0.398707 -7.27396 17.8992 -7.27391 -21.7342 -8.79031 17.8992 -8.79035 26.353 GPRESSAVG: 1659000 -0.672109 -7.79259 18.1947 -7.38351 -21.6506 -9.07577 18.1872 -8.47015 26.3278 TIMING: 1659000 CPU: 4361.23, 0.00259745/step Wall: 4361.23, 0.00259745/step, 6.01815 hours remaining, 209.449219 MB of memory in use. ENERGY: 1659000 630.2073 1932.5183 1881.9002 112.6555 -213014.0639 18062.0933 0.0000 0.0000 34540.5351 -155854.1541 299.0201 -190394.6892 -155757.1705 299.1873 -214.2672 -181.1844 563016.6020 1.4067 1.3350 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1660000 WRITING COORDINATES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1660000 7.30921 -107.247 103.61 -107.248 -78.3327 -27.0715 103.61 -27.0731 -114.29 GPRESSURE: 1660000 26.7183 -54.9786 53.9715 -100.992 -57.4286 -60.2875 107.741 -39.4187 -66.7778 PRESSAVG: 1660000 23.7248 12.7871 28.4777 12.7871 -16.2151 -2.63424 28.4777 -2.63421 -6.6625 GPRESSAVG: 1660000 23.8433 12.9688 28.1453 12.2697 -16.1416 -2.99821 28.269 -2.21374 -6.72475 TIMING: 1660000 CPU: 4363.87, 0.00263902/step Wall: 4363.87, 0.00263902/step, 6.11372 hours remaining, 209.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660000 636.8290 1815.8846 1859.9431 100.3124 -212991.6311 18329.8184 0.0000 0.0000 34624.8379 -155624.0057 299.7499 -190248.8436 -155527.3966 299.5281 -61.7713 -32.4960 564101.9234 0.2824 0.3256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1660000 WRITING VELOCITIES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4368.02 LDB: ============== END OF LOAD BALANCING =============== 4368.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4368.02 LDB: ============= START OF LOAD BALANCING ============== 4368.28 LDB: Largest compute 5796 load 0.026444 is 22.0% of average load 0.120297 LDB: Average compute 0.001365 is 1.1% of average load 0.120297 LDB: TIME 4368.28 LOAD: AVG 0.120297 MAX 0.166708 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.961 MB LDB: TIME 4368.29 LOAD: AVG 0.120297 MAX 0.166708 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.977 MB LDB: TIME 4368.29 LOAD: AVG 0.120297 MAX 0.166708 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.977 MB LDB: ============== END OF LOAD BALANCING =============== 4368.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4368.29 PRESSURE: 1661000 -110.617 -6.77594 -57.8164 -6.77698 -78.1063 120.917 -57.8155 120.919 -6.50262 GPRESSURE: 1661000 -73.9157 42.4523 -157.747 -64.4002 -86.443 50.1492 0.652037 87.2742 68.4555 PRESSAVG: 1661000 -5.11179 -6.01802 -11.5453 -6.018 -15.0786 5.74595 -11.5453 5.74596 37.0726 GPRESSAVG: 1661000 -5.18043 -5.96677 -11.9455 -5.67794 -15.1172 5.73396 -11.4572 5.61118 36.9993 TIMING: 1661000 CPU: 4366.49, 0.00261842/step Wall: 4366.49, 0.00261842/step, 6.06529 hours remaining, 208.632812 MB of memory in use. ENERGY: 1661000 632.0828 1935.2578 1835.2622 111.1985 -212819.4482 18152.9420 0.0000 0.0000 34389.7379 -155762.9670 297.7146 -190152.7049 -155663.3467 299.4834 -65.0755 -30.6344 563256.4975 5.6274 5.5672 PRESSURE: 1662000 -359.197 -69.6201 72.6592 -69.6206 -398.271 154.289 72.66 154.287 -245.386 GPRESSURE: 1662000 -297.116 -67.9104 74.0652 -80.6997 -398.494 246.172 54.2766 75.3003 -211.86 PRESSAVG: 1662000 -19.7159 -12.3283 -13.2831 -12.3284 3.05129 -4.48611 -13.2831 -4.48611 -16.6307 GPRESSAVG: 1662000 -19.6829 -12.2714 -12.7691 -12.4724 3.05537 -4.41468 -13.6158 -4.54321 -16.577 TIMING: 1662000 CPU: 4369.08, 0.00259631/step Wall: 4369.08, 0.00259631/step, 6.01334 hours remaining, 208.632812 MB of memory in use. ENERGY: 1662000 638.5266 1879.1568 1858.9466 99.6510 -212494.3755 17750.4522 0.0000 0.0000 34549.3416 -155718.3007 299.0963 -190267.6423 -155630.1302 299.2077 -334.2848 -302.4899 563922.7378 -11.0984 -11.0682 PRESSURE: 1663000 -163.916 169.477 4.70237 169.477 -236.87 -60.1619 4.7021 -60.1625 -71.8445 GPRESSURE: 1663000 -56.0631 129.25 9.37121 196.84 -259.23 -67.7594 63.5671 -31.2198 -55.6241 PRESSAVG: 1663000 -22.9767 -6.83492 -12.4682 -6.8349 -10.524 -11.6828 -12.4682 -11.6828 41.9466 GPRESSAVG: 1663000 -22.8711 -6.84871 -12.7502 -6.83172 -10.8457 -11.9221 -12.3704 -11.425 41.7876 TIMING: 1663000 CPU: 4371.68, 0.00259436/step Wall: 4371.68, 0.00259436/step, 6.00811 hours remaining, 208.632812 MB of memory in use. ENERGY: 1663000 660.5967 1915.8930 1844.1350 99.6001 -212928.4229 17966.5698 0.0000 0.0000 34582.4858 -155859.1426 299.3832 -190441.6284 -155764.0500 299.4566 -157.5434 -123.6390 562335.4015 2.8153 2.6903 PRESSURE: 1664000 -155.938 -158.462 -55.473 -158.461 -136.57 -165.004 -55.4728 -165.005 -193.093 GPRESSURE: 1664000 -128.177 -102.475 -17.3233 -113.798 -76.0125 -108.665 -98.2439 -115.136 -186.831 PRESSAVG: 1664000 -8.62788 -15.7566 -5.40351 -15.7566 18.3562 10.3893 -5.40348 10.3894 -4.19367 GPRESSAVG: 1664000 -8.90058 -15.778 -5.30935 -15.3374 18.3161 10.3606 -5.26176 10.1381 -4.19153 TIMING: 1664000 CPU: 4374.27, 0.002592/step Wall: 4374.27, 0.002592/step, 6.00192 hours remaining, 208.632812 MB of memory in use. ENERGY: 1664000 638.5649 1926.5151 1822.8604 94.2086 -212744.7870 18159.2796 0.0000 0.0000 34480.5395 -155622.8190 298.5007 -190103.3585 -155521.0053 298.6507 -161.8672 -130.3401 563955.9455 1.8449 1.7413 LDB: ============= START OF LOAD BALANCING ============== 4378.41 LDB: ============== END OF LOAD BALANCING =============== 4378.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4378.41 LDB: ============= START OF LOAD BALANCING ============== 4378.67 LDB: Largest compute 5797 load 0.025088 is 20.9% of average load 0.120213 LDB: Average compute 0.001367 is 1.1% of average load 0.120213 LDB: TIME 4378.68 LOAD: AVG 0.120213 MAX 0.169611 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.402 MB LDB: TIME 4378.68 LOAD: AVG 0.120213 MAX 0.169611 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 4378.68 LOAD: AVG 0.120213 MAX 0.169611 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4378.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4378.68 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1665000 WRITING COORDINATES TO RESTART FILE AT STEP 1665000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1665000 105.965 25.8038 7.28851 25.8026 -211.137 67.7151 7.28781 67.7149 11.0708 GPRESSURE: 1665000 219.841 -15.4671 -18.7818 13.4412 -199.808 -35.1533 -49.2498 144.775 -20.6506 PRESSAVG: 1665000 -21.4976 5.52905 -7.8484 5.52905 19.0096 -12.626 -7.84841 -12.6259 1.47716 GPRESSAVG: 1665000 -21.32 5.64368 -7.31021 5.67393 18.8603 -13.1604 -7.73583 -12.3884 1.57082 TIMING: 1665000 CPU: 4376.95, 0.00268297/step Wall: 4376.95, 0.00268297/step, 6.21182 hours remaining, 208.121094 MB of memory in use. ENERGY: 1665000 609.1588 1880.5336 1869.1303 101.9215 -212890.2089 17984.6761 0.0000 0.0000 34741.5988 -155703.1897 300.7607 -190444.7885 -155608.8873 299.5648 -31.3673 -0.2059 560877.0283 -0.3369 -0.2963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1665000 WRITING VELOCITIES TO RESTART FILE AT STEP 1665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1666000 -386.17 34.453 83.4411 34.4526 65.634 -55.7215 83.4404 -55.722 -74.4405 GPRESSURE: 1666000 -273.777 -11.1392 4.66421 118.286 54.0767 -62.4044 11.8477 -62.924 -68.4281 PRESSAVG: 1666000 -18.4563 41.6717 -0.247322 41.6717 11.6727 1.06461 -0.247295 1.0645 22.2164 GPRESSAVG: 1666000 -18.4215 41.808 -0.959708 41.7656 11.7764 1.71764 -0.222927 0.808459 21.8358 TIMING: 1666000 CPU: 4379.56, 0.00260561/step Wall: 4379.56, 0.00260561/step, 6.03198 hours remaining, 208.121094 MB of memory in use. ENERGY: 1666000 634.4013 1897.6634 1852.7699 94.4984 -213254.5133 18116.1976 0.0000 0.0000 34800.5363 -155858.4464 301.2709 -190658.9827 -155762.8327 299.9114 -131.6589 -96.0428 561561.9221 5.1442 5.0636 PRESSURE: 1667000 66.6758 58.861 11.0785 58.8613 16.0782 97.2562 11.0794 97.2557 58.8029 GPRESSURE: 1667000 98.5082 40.9916 27.5806 32.564 47.4472 58.107 -56.632 126.381 95.8693 PRESSAVG: 1667000 -29.8924 -28.9213 -0.79897 -28.9213 14.1853 1.74125 -0.798937 1.74126 29.0912 GPRESSAVG: 1667000 -29.8352 -28.744 -0.409435 -29.4143 13.9704 1.95241 -1.02275 1.74404 29.2304 TIMING: 1667000 CPU: 4382.15, 0.00259762/step Wall: 4382.15, 0.00259762/step, 6.01278 hours remaining, 208.121094 MB of memory in use. ENERGY: 1667000 658.3983 1819.3517 1884.4313 110.1003 -213081.4971 18366.0534 0.0000 0.0000 34370.2113 -155872.9509 297.5456 -190243.1622 -155778.9705 299.3330 47.1856 80.6083 561571.0706 4.4614 4.4552 PRESSURE: 1668000 -225.991 39.4736 -10.0972 39.4732 -276.686 42.4551 -10.0961 42.4543 -394.689 GPRESSURE: 1668000 -185.121 108.299 -8.27212 -18.9791 -222.315 56.0367 -62.9422 63.5903 -377.83 PRESSAVG: 1668000 -14.0937 -11.8449 6.92821 -11.8449 6.67141 8.55781 6.9282 8.55782 8.07385 GPRESSAVG: 1668000 -14.435 -12.3092 6.90325 -11.9996 7.03142 8.11979 7.05507 8.73825 7.93136 TIMING: 1668000 CPU: 4384.75, 0.00259607/step Wall: 4384.75, 0.00259607/step, 6.00846 hours remaining, 208.121094 MB of memory in use. ENERGY: 1668000 652.2582 1908.2397 1869.8239 113.8277 -212463.5289 17670.6954 0.0000 0.0000 34412.1306 -155836.5534 297.9085 -190248.6840 -155740.5386 298.7055 -299.1217 -261.7551 561523.6917 0.2172 0.1759 LDB: ============= START OF LOAD BALANCING ============== 4388.89 LDB: ============== END OF LOAD BALANCING =============== 4388.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4388.9 LDB: ============= START OF LOAD BALANCING ============== 4389.16 LDB: Largest compute 5796 load 0.026113 is 21.7% of average load 0.120125 LDB: Average compute 0.001373 is 1.1% of average load 0.120125 LDB: TIME 4389.16 LOAD: AVG 0.120125 MAX 0.166344 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.562 MB LDB: TIME 4389.16 LOAD: AVG 0.120125 MAX 0.166344 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.562 MB LDB: TIME 4389.16 LOAD: AVG 0.120125 MAX 0.166344 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.562 MB LDB: ============== END OF LOAD BALANCING =============== 4389.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4389.17 PRESSURE: 1669000 96.4165 43.1956 143.064 43.1961 35.693 -100.454 143.065 -100.457 -2.89474 GPRESSURE: 1669000 118.473 29.4969 100.212 45.3808 92.2253 -118.285 223.568 -37.3812 14.7779 PRESSAVG: 1669000 15.5647 24.3812 6.34549 24.3812 6.58127 -23.182 6.34553 -23.1821 1.52704 GPRESSAVG: 1669000 15.4208 24.0592 6.33021 24.7854 6.58458 -23.4323 6.18023 -22.8797 1.5164 TIMING: 1669000 CPU: 4387.37, 0.00261658/step Wall: 4387.37, 0.00261658/step, 6.0552 hours remaining, 210.035156 MB of memory in use. ENERGY: 1669000 638.0973 1965.3190 1860.4255 104.1528 -213273.2049 18345.7912 0.0000 0.0000 34616.2953 -155743.1237 299.6759 -190359.4190 -155641.3211 298.9541 43.0716 75.1587 561017.1166 7.8910 7.8406 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1670000 WRITING COORDINATES TO RESTART FILE AT STEP 1670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1670000 -179.327 48.1928 -74.2926 48.1929 -253.991 -34.7198 -74.2928 -34.7199 -148.104 GPRESSURE: 1670000 -217.125 72.8747 23.0479 58.101 -163.443 39.0953 -89.4877 -134.835 -101.022 PRESSAVG: 1670000 0.869375 -7.72384 25.5213 -7.72384 23.6697 -4.53895 25.5213 -4.53899 -16.5449 GPRESSAVG: 1670000 1.11443 -6.96344 25.9536 -8.38333 23.5038 -4.38971 25.5604 -4.6055 -16.5891 TIMING: 1670000 CPU: 4389.99, 0.00261895/step Wall: 4389.99, 0.00261895/step, 6.05995 hours remaining, 210.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670000 635.1869 1905.0611 1852.6015 99.9310 -212321.9845 17643.4021 0.0000 0.0000 34598.8485 -155586.9534 299.5249 -190185.8019 -155495.8961 299.3596 -193.8075 -160.5298 560645.0767 2.6647 2.6764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1670000 PRESSURE: 1671000 -63.5646 -126.233 159.34 -126.231 -189.009 -53.3438 159.339 -53.3428 -78.1923 GPRESSURE: 1671000 -57.3386 -183.742 126.305 0.381175 -145.205 -70.2395 201.685 -28.3403 -43.9774 PRESSAVG: 1671000 -20.4963 -5.80229 -15.8516 -5.80227 32.5312 -26.9073 -15.8516 -26.9073 -6.22277 GPRESSAVG: 1671000 -20.4847 -6.01883 -16.3998 -5.23256 32.5076 -26.2157 -15.6148 -27.6659 -6.16953 TIMING: 1671000 CPU: 4392.59, 0.00260256/step Wall: 4392.59, 0.00260256/step, 6.02132 hours remaining, 210.167969 MB of memory in use. ENERGY: 1671000 696.6153 1864.6022 1858.8859 94.4746 -212842.2892 18091.5139 0.0000 0.0000 34541.3999 -155694.7973 299.0276 -190236.1973 -155597.8907 299.8907 -110.2552 -82.1737 564596.0606 1.9374 1.9511 PRESSURE: 1672000 -90.6048 -96.0698 -68.3501 -96.0694 30.889 -113.25 -68.3501 -113.251 17.6186 GPRESSURE: 1672000 -29.286 -26.3046 19.8803 -124.144 98.7392 -255.335 -131.339 -77.5376 -6.45757 PRESSAVG: 1672000 20.6791 -2.46989 -8.27245 -2.46988 9.21252 19.3094 -8.27245 19.3095 -21.7694 GPRESSAVG: 1672000 21.044 -2.64237 -8.06998 -2.30665 8.81628 19.0121 -8.50872 19.6981 -21.8331 TIMING: 1672000 CPU: 4395.18, 0.00259584/step Wall: 4395.18, 0.00259584/step, 6.00505 hours remaining, 210.167969 MB of memory in use. ENERGY: 1672000 639.4946 1884.6975 1843.4327 101.7943 -212835.5724 18122.3916 0.0000 0.0000 34625.6571 -155618.1047 299.7570 -190243.7618 -155524.6088 299.5296 -14.0324 20.9986 560648.5050 2.7074 2.6757 LDB: ============= START OF LOAD BALANCING ============== 4399.33 LDB: ============== END OF LOAD BALANCING =============== 4399.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4399.33 LDB: ============= START OF LOAD BALANCING ============== 4399.59 LDB: Largest compute 5797 load 0.025446 is 21.2% of average load 0.120129 LDB: Average compute 0.001378 is 1.1% of average load 0.120129 LDB: TIME 4399.59 LOAD: AVG 0.120129 MAX 0.167926 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 4399.59 LOAD: AVG 0.120129 MAX 0.167926 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: TIME 4399.59 LOAD: AVG 0.120129 MAX 0.167926 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4399.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4399.6 PRESSURE: 1673000 124.926 -108.522 33.1904 -108.522 -110.634 -44.106 33.1893 -44.1043 -11.5612 GPRESSURE: 1673000 177.801 -68.6721 -12.5674 -77.5344 -58.3515 -85.5804 54.5724 -16.2996 -10.1329 PRESSAVG: 1673000 -5.83552 9.7046 7.66436 9.7046 35.3504 28.7531 7.6643 28.7531 -33.8072 GPRESSAVG: 1673000 -5.85914 9.74661 7.55747 9.2783 35.5443 28.4376 7.63263 28.8719 -33.8244 TIMING: 1673000 CPU: 4397.8, 0.00261789/step Wall: 4397.8, 0.00261789/step, 6.05533 hours remaining, 210.531250 MB of memory in use. ENERGY: 1673000 603.9684 1838.0462 1851.5846 95.5991 -213065.9721 18218.7019 0.0000 0.0000 34509.5115 -155948.5605 298.7515 -190458.0719 -155855.5668 298.6193 0.9102 36.4387 562353.8033 -1.4308 -1.3797 PRESSURE: 1674000 -273.295 19.7729 71.4566 19.7729 -133.548 -8.201 71.4568 -8.20104 -345.836 GPRESSURE: 1674000 -271.876 11.9612 4.36366 29.786 -92.2982 -12.4652 5.19441 -4.19304 -288.254 PRESSAVG: 1674000 -1.05312 13.3669 11.6173 13.3669 -10.0306 12.8366 11.6172 12.8366 10.12 GPRESSAVG: 1674000 -1.21857 13.4587 11.5326 13.6212 -10.2326 12.8619 11.6886 12.8469 10.5267 TIMING: 1674000 CPU: 4400.41, 0.00260359/step Wall: 4400.41, 0.00260359/step, 6.02153 hours remaining, 210.531250 MB of memory in use. ENERGY: 1674000 632.4626 1959.6815 1845.7765 102.3773 -212458.5357 17735.6654 0.0000 0.0000 34723.8759 -155458.6965 300.6073 -190182.5724 -155368.7725 298.9597 -250.8928 -217.4760 563099.9731 -0.3213 -0.3081 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1675000 WRITING COORDINATES TO RESTART FILE AT STEP 1675000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1675000 -134.334 -83.3824 73.2649 -83.3823 49.988 -64.5042 73.2641 -64.504 37.4589 GPRESSURE: 1675000 -177.358 -147.658 33.7324 -33.7355 153.794 66.7783 33.3303 -114.592 73.0319 PRESSAVG: 1675000 -6.76081 5.14085 17.6101 5.14091 19.5755 3.94837 17.6101 3.94834 5.60558 GPRESSAVG: 1675000 -6.61661 4.89573 17.4432 5.22924 19.7706 3.86349 17.7324 3.91315 5.19688 TIMING: 1675000 CPU: 4404.7, 0.00429283/step Wall: 4404.7, 0.00429283/step, 9.92717 hours remaining, 210.656250 MB of memory in use. ENERGY: 1675000 639.0491 1875.0513 1847.4271 114.0624 -213058.2923 18248.7325 0.0000 0.0000 34327.8800 -156006.0899 297.1791 -190333.9699 -155904.9744 299.2709 -15.6289 16.4894 563141.8381 6.1401 6.1170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1675000 WRITING VELOCITIES TO RESTART FILE AT STEP 1675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1676000 48.1202 -90.1878 1.40471 -90.1878 -112.086 -73.381 1.40509 -73.3808 -27.0058 GPRESSURE: 1676000 95.4437 -82.2366 -10.8875 -161.335 -96.417 -102.779 -69.4382 -124.376 8.67033 PRESSAVG: 1676000 -20.0765 20.072 19.7198 20.072 8.69197 -19.4333 19.7198 -19.4333 12.2783 GPRESSAVG: 1676000 -20.0364 20.6665 19.6695 19.9778 8.47414 -19.4319 19.8161 -19.0072 12.3882 TIMING: 1676000 CPU: 4407.36, 0.00266544/step Wall: 4407.36, 0.00266544/step, 6.16309 hours remaining, 210.656250 MB of memory in use. ENERGY: 1676000 639.1587 1901.9233 1861.8969 105.3060 -213185.1208 18211.9960 0.0000 0.0000 34494.0345 -155970.8053 298.6175 -190464.8398 -155882.8055 298.9108 -30.3238 2.5657 564186.2817 0.2979 0.2753 LDB: ============= START OF LOAD BALANCING ============== 4411.51 LDB: ============== END OF LOAD BALANCING =============== 4411.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4411.51 LDB: ============= START OF LOAD BALANCING ============== 4411.77 LDB: Largest compute 5796 load 0.026165 is 21.8% of average load 0.120140 LDB: Average compute 0.001368 is 1.1% of average load 0.120140 LDB: TIME 4411.77 LOAD: AVG 0.12014 MAX 0.166015 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.465 MB LDB: TIME 4411.77 LOAD: AVG 0.12014 MAX 0.166015 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.465 MB LDB: TIME 4411.77 LOAD: AVG 0.12014 MAX 0.166015 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4411.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4411.78 PRESSURE: 1677000 -76.0952 46.4477 -72.6155 46.4481 32.4557 -0.0709416 -72.6161 -0.0718001 -29.1787 GPRESSURE: 1677000 -55.6357 69.4836 -145.773 44.9098 83.8794 -38.0105 -29.8195 96.6761 4.70553 PRESSAVG: 1677000 34.1014 6.1226 18.2459 6.12264 -45.9788 1.21662 18.2459 1.21662 18.2866 GPRESSAVG: 1677000 33.7049 6.1643 17.5713 5.94431 -45.6199 0.884226 18.4977 1.2998 18.2344 TIMING: 1677000 CPU: 4409.98, 0.00261522/step Wall: 4409.98, 0.00261522/step, 6.04625 hours remaining, 210.027344 MB of memory in use. ENERGY: 1677000 627.0127 1847.5540 1875.5372 129.7486 -213182.7871 18196.7657 0.0000 0.0000 34541.4549 -155964.7140 299.0280 -190506.1689 -155865.4934 298.7237 -24.2727 10.9831 561188.2881 2.1364 2.1065 PRESSURE: 1678000 -275.148 -144.56 12.8203 -144.56 -128.523 -159.85 12.8209 -159.849 52.7546 GPRESSURE: 1678000 -251.949 -116.352 155.504 -165.687 -66.367 -83.8408 -162.823 -182.65 70.7011 PRESSAVG: 1678000 -7.76862 -19.3716 -8.75036 -19.3716 -6.94479 4.81888 -8.75039 4.81892 -2.2589 GPRESSAVG: 1678000 -7.78372 -19.4829 -7.91737 -19.1844 -7.10516 4.87352 -9.10336 4.9496 -2.13173 TIMING: 1678000 CPU: 4412.58, 0.00260457/step Wall: 4412.58, 0.00260457/step, 6.02089 hours remaining, 210.230469 MB of memory in use. ENERGY: 1678000 642.6695 1862.8709 1872.5971 102.5389 -212895.5274 18041.1846 0.0000 0.0000 34388.3948 -155985.2716 297.7030 -190373.6664 -155893.6477 298.5973 -116.9721 -82.5384 562136.5923 -5.6574 -5.6735 PRESSURE: 1679000 -296.41 -179.968 118.219 -179.968 -478.589 88.5738 118.218 88.5743 -138.094 GPRESSURE: 1679000 -234.898 -68.2005 147.372 -150.043 -470.794 34.5757 136.472 182.229 -100.07 PRESSAVG: 1679000 0.314469 13.5994 34.2686 13.5995 10.9322 -9.89502 34.2686 -9.89497 2.57482 GPRESSAVG: 1679000 0.287767 13.655 33.8894 13.7712 10.9622 -9.83686 34.5556 -9.90041 2.52347 TIMING: 1679000 CPU: 4415.18, 0.00259701/step Wall: 4415.18, 0.00259701/step, 6.0027 hours remaining, 210.230469 MB of memory in use. ENERGY: 1679000 670.6913 1928.7958 1822.7920 117.9836 -212702.9917 17849.6528 0.0000 0.0000 34479.7575 -155833.3187 298.4939 -190313.0763 -155734.2427 298.4258 -304.3644 -268.5873 564763.7033 4.6072 4.5911 PRESSURE: 1680000 120.616 73.0865 -143.435 73.0861 -193.735 105.009 -143.434 105.009 69.9811 GPRESSURE: 1680000 142.485 62.4301 -151.124 220.72 -119.028 67.6763 -109.148 50.0784 80.1324 PRESSAVG: 1680000 -42.3271 -28.1213 -1.33742 -28.1213 -9.51751 -3.29845 -1.33743 -3.29843 36.475 GPRESSAVG: 1680000 -42.2818 -27.9118 -0.979046 -28.5694 -9.69105 -3.26301 -1.6741 -3.36295 36.7228 TIMING: 1680000 CPU: 4417.78, 0.00259565/step Wall: 4417.78, 0.00259565/step, 5.99884 hours remaining, 210.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680000 670.5692 1882.4838 1858.8911 116.2200 -213357.7657 18297.9593 0.0000 0.0000 34529.9269 -156001.7153 298.9282 -190531.6423 -155906.5134 299.1446 -1.0459 34.5299 561787.6251 -5.1232 -5.0833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1680000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1680000 WRITING COORDINATES TO RESTART FILE AT STEP 1680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4422.37 LDB: ============== END OF LOAD BALANCING =============== 4422.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4422.37 LDB: ============= START OF LOAD BALANCING ============== 4422.63 LDB: Largest compute 5796 load 0.027178 is 22.6% of average load 0.120158 LDB: Average compute 0.001371 is 1.1% of average load 0.120158 LDB: TIME 4422.64 LOAD: AVG 0.120158 MAX 0.168652 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.516 MB LDB: TIME 4422.64 LOAD: AVG 0.120158 MAX 0.168652 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: TIME 4422.64 LOAD: AVG 0.120158 MAX 0.168652 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: ============== END OF LOAD BALANCING =============== 4422.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4422.64 PRESSURE: 1681000 -67.8793 -120.953 103.049 -120.953 14.6061 15.2887 103.048 15.2882 -12.4751 GPRESSURE: 1681000 -21.7434 -46.5594 105.27 -155.008 81.758 31.6002 182.584 19.7883 -34.129 PRESSAVG: 1681000 -28.8022 13.9387 6.29226 13.9387 18.947 4.8038 6.29224 4.80378 24.1266 GPRESSAVG: 1681000 -28.5228 14.0822 6.13424 13.8039 18.9527 5.24734 6.96733 4.72273 23.8733 TIMING: 1681000 CPU: 4420.84, 0.00306189/step Wall: 4420.84, 0.00306189/step, 7.07552 hours remaining, 208.417969 MB of memory in use. ENERGY: 1681000 670.2349 1905.5974 1844.8425 100.9675 -213410.8030 18505.4883 0.0000 0.0000 34599.3298 -155784.3425 299.5291 -190383.6723 -155689.2661 299.2644 -21.9161 8.6285 562772.3638 4.7571 4.7677 PRESSURE: 1682000 237.892 -0.347634 90.759 -0.348376 -97.9096 -27.505 90.7575 -27.5056 59.856 GPRESSURE: 1682000 277.973 97.0999 199.178 0.432291 -34.6837 9.86836 0.0123507 -66.0716 57.8193 PRESSAVG: 1682000 -1.29139 18.8075 15.0882 18.8075 -3.20619 -14.3809 15.0882 -14.381 19.8374 GPRESSAVG: 1682000 -1.12624 18.8804 14.9173 18.5882 -3.00297 -14.853 15.0518 -14.2162 19.5249 TIMING: 1682000 CPU: 4423.44, 0.00260326/step Wall: 4423.44, 0.00260326/step, 6.01498 hours remaining, 208.417969 MB of memory in use. ENERGY: 1682000 608.4787 1868.3737 1890.2561 101.4410 -213034.4415 18131.2472 0.0000 0.0000 34497.9580 -155936.6869 298.6515 -190434.6448 -155838.5918 298.8689 66.6127 100.3695 560916.0733 5.1133 5.1319 PRESSURE: 1683000 -114.03 130.261 63.2212 130.26 -254.083 6.52288 63.2206 6.52199 -262.514 GPRESSURE: 1683000 -45.6171 178.814 -72.0895 165.218 -208.966 -16.4649 79.4467 2.77467 -270.655 PRESSAVG: 1683000 -28.1579 -9.88141 -14.937 -9.88143 29.0585 13.7203 -14.937 13.7203 -20.0292 GPRESSAVG: 1683000 -28.1088 -9.99997 -15.0581 -9.46865 29.0215 13.856 -15.2714 13.6799 -19.9543 TIMING: 1683000 CPU: 4426.04, 0.00260161/step Wall: 4426.04, 0.00260161/step, 6.01044 hours remaining, 208.417969 MB of memory in use. ENERGY: 1683000 633.7142 1859.2091 1887.9638 103.2811 -212815.7300 17823.6101 0.0000 0.0000 34732.2165 -155775.7352 300.6795 -190507.9517 -155686.0790 299.3924 -210.2093 -175.0794 561921.3220 -6.3762 -6.3472 PRESSURE: 1684000 19.6466 52.8939 74.8655 52.8949 -149.913 -26.116 74.8659 -26.1152 -188.471 GPRESSURE: 1684000 86.9728 9.27464 5.3035 75.336 -116.65 -18.7485 98.6724 -28.3074 -182.101 PRESSAVG: 1684000 9.33342 20.1444 -7.71469 20.1444 -13.7196 -26.6088 -7.71464 -26.6088 11.423 GPRESSAVG: 1684000 9.28904 19.7976 -7.26267 19.9883 -13.8281 -26.395 -7.55298 -26.4233 11.5176 TIMING: 1684000 CPU: 4428.64, 0.00259642/step Wall: 4428.64, 0.00259642/step, 5.99774 hours remaining, 208.417969 MB of memory in use. ENERGY: 1684000 643.7758 1877.0745 1867.3608 117.3479 -212540.7613 17903.0572 0.0000 0.0000 34515.4621 -155616.6829 298.8030 -190132.1450 -155520.5228 299.1143 -106.2456 -70.5930 560819.5287 2.3456 2.3262 LDB: ============= START OF LOAD BALANCING ============== 4432.78 LDB: ============== END OF LOAD BALANCING =============== 4432.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4432.79 LDB: ============= START OF LOAD BALANCING ============== 4433.05 LDB: Largest compute 5796 load 0.026052 is 21.7% of average load 0.120163 LDB: Average compute 0.001374 is 1.1% of average load 0.120163 LDB: TIME 4433.05 LOAD: AVG 0.120163 MAX 0.166455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.992 MB LDB: TIME 4433.05 LOAD: AVG 0.120163 MAX 0.166455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: TIME 4433.05 LOAD: AVG 0.120163 MAX 0.166455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: ============== END OF LOAD BALANCING =============== 4433.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4433.06 PRESSURE: 1685000 -319.237 -2.75998 -59.5043 -2.75977 -42.6152 24.8634 -59.5036 24.8632 11.2913 GPRESSURE: 1685000 -252.304 -23.2108 -110.328 36.8343 -54.0881 57.4074 -77.8233 89.1983 65.1812 PRESSAVG: 1685000 -10.807 9.42522 -15.167 9.42523 29.1343 -12.7357 -15.167 -12.7357 -0.202589 GPRESSAVG: 1685000 -10.8252 9.68883 -15.3852 9.07268 29.3372 -12.9472 -15.3908 -12.5495 -0.175218 TIMING: 1685000 CPU: 4431.25, 0.00261298/step Wall: 4431.25, 0.00261298/step, 6.03525 hours remaining, 210.035156 MB of memory in use. ENERGY: 1685000 626.5286 1872.0968 1872.5815 106.4542 -212343.2503 17895.5689 0.0000 0.0000 34634.6085 -155335.4118 299.8345 -189970.0202 -155238.1482 300.8424 -116.8536 -80.4037 561757.2129 6.0416 6.1123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1685000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1685000 WRITING COORDINATES TO RESTART FILE AT STEP 1685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1686000 194.571 70.8628 -115.124 70.863 174.194 -54.742 -115.124 -54.7428 -193.011 GPRESSURE: 1686000 221.081 110.652 -108.863 37.2911 204.612 -87.6846 -68.0288 -86.6763 -149.861 PRESSAVG: 1686000 14.502 23.0419 -23.2624 23.0419 -25.8727 20.6661 -23.2624 20.6661 27.7195 GPRESSAVG: 1686000 14.585 23.1486 -23.1264 23.2657 -25.9473 21.2059 -23.3311 20.5996 27.9402 TIMING: 1686000 CPU: 4433.91, 0.0026591/step Wall: 4433.91, 0.0026591/step, 6.14104 hours remaining, 210.175781 MB of memory in use. ENERGY: 1686000 651.5835 1844.7418 1873.1118 102.8400 -213001.9937 18350.8979 0.0000 0.0000 34588.3445 -155590.4743 299.4340 -190178.8188 -155494.2865 300.2913 58.5847 91.9438 561415.0059 5.4496 5.5260 PRESSURE: 1687000 118.525 33.1533 -72.0393 33.1538 209.952 307.274 -72.0384 307.274 -107.865 GPRESSURE: 1687000 120.757 -48.7542 -143.92 118.586 252.682 225.588 -60.4127 304.255 -58.4092 PRESSAVG: 1687000 -10.5158 -37.1992 -30.4164 -37.1992 29.027 -4.61031 -30.4164 -4.61029 -9.9075 GPRESSAVG: 1687000 -10.6617 -37.8694 -30.4474 -36.8474 29.0698 -4.9587 -30.4135 -4.39733 -9.98875 TIMING: 1687000 CPU: 4436.51, 0.00259951/step Wall: 4436.51, 0.00259951/step, 6.00269 hours remaining, 210.175781 MB of memory in use. ENERGY: 1687000 605.0775 1938.5634 1849.8420 99.1948 -213013.8792 18281.8877 0.0000 0.0000 34840.9235 -155398.3903 301.6206 -190239.3137 -155298.3509 300.2087 73.5372 105.0102 562497.0167 2.8679 2.8065 PRESSURE: 1688000 -215.816 27.0137 -2.01947 27.0129 -295.347 125.548 -2.01958 125.547 -108.555 GPRESSURE: 1688000 -167.415 -8.44703 -82.1534 42.0853 -249.425 89.2622 84.7349 156.288 -92.0629 PRESSAVG: 1688000 -12.5618 2.32603 -2.6723 2.32603 32.3865 -18.0827 -2.67228 -18.0828 -6.22246 GPRESSAVG: 1688000 -12.3243 2.65555 -2.6673 2.23935 32.4962 -17.7974 -2.80995 -18.1414 -6.29707 TIMING: 1688000 CPU: 4439.11, 0.00259993/step Wall: 4439.11, 0.00259993/step, 6.00296 hours remaining, 210.175781 MB of memory in use. ENERGY: 1688000 666.8767 1824.9048 1843.1808 105.6477 -212977.5222 18073.2812 0.0000 0.0000 34623.9184 -155839.7126 299.7419 -190463.6310 -155740.8258 299.5306 -206.5727 -169.6342 563253.0913 4.5341 4.6249 LDB: ============= START OF LOAD BALANCING ============== 4443.25 LDB: ============== END OF LOAD BALANCING =============== 4443.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4443.26 LDB: ============= START OF LOAD BALANCING ============== 4443.52 LDB: Largest compute 5796 load 0.026303 is 21.9% of average load 0.120124 LDB: Average compute 0.001375 is 1.1% of average load 0.120124 LDB: TIME 4443.52 LOAD: AVG 0.120124 MAX 0.168415 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.691 MB LDB: TIME 4443.52 LOAD: AVG 0.120124 MAX 0.168415 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: TIME 4443.52 LOAD: AVG 0.120124 MAX 0.168415 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4443.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4443.53 PRESSURE: 1689000 36.9921 42.201 45.0394 42.2022 -71.6469 175.573 45.0387 175.572 -111.867 GPRESSURE: 1689000 56.5175 69.275 46.7746 43.5583 -34.6995 196.474 69.5603 108.793 -68.2942 PRESSAVG: 1689000 -0.214625 11.0002 36.7681 11.0001 9.4703 25.4576 36.7681 25.4576 7.1977 GPRESSAVG: 1689000 -0.371874 11.3368 36.5563 10.6114 9.31618 25.2381 36.9092 25.6744 7.34376 TIMING: 1689000 CPU: 4441.72, 0.00261245/step Wall: 4441.72, 0.00261245/step, 6.03112 hours remaining, 208.429688 MB of memory in use. ENERGY: 1689000 652.2061 1863.2265 1820.7150 103.6506 -213226.0201 18142.4451 0.0000 0.0000 34812.1774 -155831.5993 301.3717 -190643.7767 -155734.7399 299.2079 -48.8407 -15.4920 560859.3757 5.4845 5.4294 PRESSURE: 1690000 134.383 -55.8312 49.2492 -55.832 -143.016 -43.0884 49.2487 -43.0878 -133.349 GPRESSURE: 1690000 134.795 -26.0107 -25.4749 -77.3858 -94.5428 -15.4233 72.3374 -66.8724 -94.2091 PRESSAVG: 1690000 23.6779 -3.81152 23.4794 -3.81153 11.112 26.0976 23.4795 26.0977 -28.0231 GPRESSAVG: 1690000 23.8838 -4.24335 23.8558 -3.55333 11.0961 26.3535 23.1658 26.1232 -28.3555 TIMING: 1690000 CPU: 4444.32, 0.002596/step Wall: 4444.32, 0.002596/step, 5.99244 hours remaining, 208.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690000 624.9163 1969.2774 1837.7536 97.8347 -213327.9580 18233.3510 0.0000 0.0000 34321.6438 -156243.1813 297.1251 -190564.8251 -156146.5655 299.2005 -47.3275 -17.9857 562589.7316 2.2556 2.2081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1690000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1690000 WRITING COORDINATES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1691000 116.143 27.7749 6.14806 27.7755 -30.7083 -189.772 6.14808 -189.773 52.5503 GPRESSURE: 1691000 135.63 -79.4058 -2.65566 52.0414 42.7314 -153.958 -27.8745 -179.649 44.4696 PRESSAVG: 1691000 -9.60897 -8.3547 6.38387 -8.35469 6.90388 12.1193 6.38385 12.1193 -0.870342 GPRESSAVG: 1691000 -10.0249 -8.53428 6.52515 -8.72871 7.29482 11.8671 6.67065 12.2607 -0.951772 TIMING: 1691000 CPU: 4447.17, 0.00285441/step Wall: 4447.17, 0.00285441/step, 6.58813 hours remaining, 208.429688 MB of memory in use. ENERGY: 1691000 664.3885 1966.5556 1834.0328 107.5435 -213240.4098 18234.5174 0.0000 0.0000 33994.0161 -156439.3559 294.2888 -190433.3720 -156347.1362 297.5317 45.9949 74.2771 561625.7460 -1.1918 -1.2273 PRESSURE: 1692000 -5.3736 138.758 -305.115 138.757 -47.0248 -124.479 -305.116 -124.479 141.875 GPRESSURE: 1692000 83.0123 203.657 -200.767 159.628 -62.3713 -64.1335 -327.324 -128.348 157.969 PRESSAVG: 1692000 -42.6019 3.50177 6.33352 3.50176 -5.91246 -2.60269 6.3335 -2.60272 62.9988 GPRESSAVG: 1692000 -42.3754 3.74081 6.19658 3.8941 -6.17523 -2.75131 6.01972 -2.59852 63.2732 TIMING: 1692000 CPU: 4449.77, 0.00259469/step Wall: 4449.77, 0.00259469/step, 5.98798 hours remaining, 208.429688 MB of memory in use. ENERGY: 1692000 648.2297 1891.4414 1858.5414 105.0871 -213172.0059 18199.4822 0.0000 0.0000 34544.5986 -155924.6255 299.0552 -190469.2241 -155833.4039 298.2127 29.8254 59.5367 558991.6760 4.8282 4.9075 LDB: ============= START OF LOAD BALANCING ============== 4453.91 LDB: ============== END OF LOAD BALANCING =============== 4453.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4453.91 LDB: ============= START OF LOAD BALANCING ============== 4454.17 LDB: Largest compute 5796 load 0.026705 is 22.2% of average load 0.120176 LDB: Average compute 0.001369 is 1.1% of average load 0.120176 LDB: TIME 4454.18 LOAD: AVG 0.120176 MAX 0.166437 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.973 MB LDB: TIME 4454.18 LOAD: AVG 0.120176 MAX 0.166437 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 4454.18 LOAD: AVG 0.120176 MAX 0.166437 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: ============== END OF LOAD BALANCING =============== 4454.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4454.18 PRESSURE: 1693000 -282.711 134.204 -112.072 134.204 -141.185 248.823 -112.072 248.824 -377.626 GPRESSURE: 1693000 -250.416 129.016 -85.4755 136.943 -82.3428 198.599 -132.938 203.371 -359.013 PRESSAVG: 1693000 -12.2597 -18.6796 16.0857 -18.6795 -4.40109 -15.4128 16.0856 -15.4128 16.8814 GPRESSAVG: 1693000 -12.2928 -18.8374 15.8972 -18.4413 -4.45244 -15.064 16.4516 -15.4255 16.8264 TIMING: 1693000 CPU: 4452.38, 0.00261515/step Wall: 4452.38, 0.00261515/step, 6.03446 hours remaining, 208.691406 MB of memory in use. ENERGY: 1693000 635.8747 1891.5456 1837.2134 106.2897 -212774.8388 17934.7410 0.0000 0.0000 34820.8825 -155548.2919 301.4471 -190369.1744 -155448.8033 299.1672 -267.1740 -230.5909 563730.4520 0.0735 0.0271 PRESSURE: 1694000 -223.832 57.9639 53.1822 57.9642 -115.03 5.8621 53.1828 5.86283 6.40346 GPRESSURE: 1694000 -119.521 56.0664 71.1813 47.6036 -106.979 -11.502 67.3754 73.0881 -21.7071 PRESSAVG: 1694000 -29.8176 2.90732 6.72616 2.90731 24.6805 19.3378 6.72615 19.3378 -4.00321 GPRESSAVG: 1694000 -29.9926 3.01787 7.33785 2.98161 24.9378 19.189 6.13509 19.6845 -4.11766 TIMING: 1694000 CPU: 4454.98, 0.00259568/step Wall: 4454.98, 0.00259568/step, 5.9888 hours remaining, 208.890625 MB of memory in use. ENERGY: 1694000 674.1789 1909.2080 1831.9163 113.2715 -212665.7412 18021.9797 0.0000 0.0000 34588.2294 -155526.9575 299.4330 -190115.1868 -155429.0046 299.0896 -110.8196 -82.7357 562613.9537 -3.0468 -3.0575 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1695000 WRITING COORDINATES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1695000 -258.48 -56.1931 28.8908 -56.1939 -72.2671 -25.6971 28.8918 -25.697 -37.3856 GPRESSURE: 1695000 -236.36 -96.7615 -3.3082 -70.0426 -83.1922 -7.44382 35.192 -49.3079 43.7719 PRESSAVG: 1695000 -12.9911 -39.5863 7.27457 -39.5863 -9.92146 21.2766 7.27456 21.2765 9.51974 GPRESSAVG: 1695000 -13.1087 -39.6303 6.41215 -39.5455 -10.2286 21.47 8.00748 20.7467 9.67202 TIMING: 1695000 CPU: 4457.61, 0.00263331/step Wall: 4457.61, 0.00263331/step, 6.07489 hours remaining, 208.890625 MB of memory in use. ENERGY: 1695000 647.4717 1900.6365 1848.5728 108.2817 -212590.9155 18000.6179 0.0000 0.0000 34653.0103 -155432.3246 299.9938 -190085.3349 -155334.1232 300.0131 -122.7109 -91.9269 563916.3386 -4.4643 -4.5551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1695000 PRESSURE: 1696000 -185.14 -8.50612 66.1305 -8.50454 -109.708 89.6938 66.1301 89.6939 0.331806 GPRESSURE: 1696000 -183.406 -74.6092 41.2861 42.0423 -58.5844 52.9465 54.9585 167.331 51.7908 PRESSAVG: 1696000 23.8994 -1.68672 -9.27035 -1.68673 2.24427 5.7999 -9.27034 5.79987 -23.2858 GPRESSAVG: 1696000 24.0177 -2.07324 -8.9875 -1.52381 2.17608 5.74649 -9.69414 6.23931 -23.2488 TIMING: 1696000 CPU: 4460.22, 0.0026063/step Wall: 4460.22, 0.00260631/step, 6.01188 hours remaining, 208.890625 MB of memory in use. ENERGY: 1696000 670.0422 1865.9186 1841.9358 103.1133 -212651.2749 17999.9569 0.0000 0.0000 34850.9755 -155319.3327 301.7076 -190170.3082 -155231.6351 300.6554 -98.1720 -63.3997 563291.1103 0.9526 0.9816 LDB: ============= START OF LOAD BALANCING ============== 4464.37 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4464.37 LDB: =============== DONE WITH MIGRATION ================ 4464.37 LDB: ============= START OF LOAD BALANCING ============== 4464.63 LDB: Largest compute 5796 load 0.026628 is 22.1% of average load 0.120219 LDB: Average compute 0.001372 is 1.1% of average load 0.120219 LDB: TIME 4464.63 LOAD: AVG 0.120219 MAX 0.168241 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 4464.63 LOAD: AVG 0.120219 MAX 0.168241 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 4464.63 LOAD: AVG 0.120219 MAX 0.168241 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4464.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4464.64 PRESSURE: 1697000 -432.869 6.19801 -52.8328 6.19811 -291.829 46.0921 -52.8327 46.0911 -211.291 GPRESSURE: 1697000 -420.582 21.1155 -92.7317 6.3343 -209.524 88.7605 -6.94587 60.2175 -200.947 PRESSAVG: 1697000 11.3844 -3.0212 -13.6886 -3.02123 -7.95102 16.1617 -13.6886 16.1616 7.59688 GPRESSAVG: 1697000 11.0252 -3.27978 -13.9115 -3.46412 -8.00099 16.223 -13.351 16.3104 7.58882 TIMING: 1697000 CPU: 4462.83, 0.00261545/step Wall: 4462.83, 0.00261545/step, 6.03225 hours remaining, 211.453125 MB of memory in use. ENERGY: 1697000 661.3158 1897.3608 1816.3039 118.1347 -211928.1193 17599.0681 0.0000 0.0000 34513.3152 -155322.6208 298.7844 -189835.9360 -155228.3119 300.0874 -311.9965 -277.0178 564059.3838 3.6767 3.5377 PRESSURE: 1698000 60.0673 96.5457 -29.261 96.5446 114.044 -122.885 -29.2611 -122.884 207.435 GPRESSURE: 1698000 66.673 41.5039 -43.328 102.533 154.081 -110.173 -79.4505 -173.604 247.251 PRESSAVG: 1698000 -24.6687 -4.66713 -15.8268 -4.66712 11.7249 25.4032 -15.8268 25.4032 16.6297 GPRESSAVG: 1698000 -24.2081 -4.04427 -15.9799 -4.78492 11.559 25.6579 -15.5585 25.2779 16.4815 TIMING: 1698000 CPU: 4465.44, 0.0026009/step Wall: 4465.44, 0.0026009/step, 5.99798 hours remaining, 211.656250 MB of memory in use. ENERGY: 1698000 635.8471 1886.7603 1834.4162 108.7195 -212780.0631 18237.6967 0.0000 0.0000 34770.2615 -155306.3619 301.0088 -190076.6234 -155209.3826 300.3542 127.1822 156.0014 561837.3492 1.2286 1.2774 PRESSURE: 1699000 -184.603 -21.5528 19.1718 -21.5531 39.3094 -21.485 19.1718 -21.4845 74.2973 GPRESSURE: 1699000 -107.372 7.96285 19.7526 15.338 20.251 -46.4064 -55.879 -100.154 110.78 PRESSAVG: 1699000 -2.76743 22.2949 7.91736 22.2948 6.65746 14.4488 7.91735 14.4488 -32.7051 GPRESSAVG: 1699000 -2.92292 22.4276 8.10941 22.3492 6.67102 14.2527 7.68975 14.4575 -32.7551 TIMING: 1699000 CPU: 4468.04, 0.00260413/step Wall: 4468.04, 0.00260413/step, 6.0047 hours remaining, 211.656250 MB of memory in use. ENERGY: 1699000 660.5250 1919.2365 1845.1147 99.3829 -212970.3588 18158.3617 0.0000 0.0000 34815.9067 -155471.8312 301.4040 -190287.7379 -155375.0779 299.9799 -23.6655 7.8865 560475.1096 -9.6050 -9.6690 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1700000 WRITING COORDINATES TO RESTART FILE AT STEP 1700000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1700000 -230.328 67.4501 73.0958 67.45 -148.599 -144.421 73.0963 -144.421 -141.417 GPRESSURE: 1700000 -153.104 75.823 99.6697 74.5012 -173.539 -89.5853 134.017 -129.907 -83.3423 PRESSAVG: 1700000 -6.84731 14.2228 10.4469 14.2228 37.9399 16.2556 10.4469 16.2556 -22.1907 GPRESSAVG: 1700000 -7.02435 14.1858 10.1398 13.8411 38.0697 15.8986 10.4723 16.742 -22.0692 TIMING: 1700000 CPU: 4470.65, 0.00261231/step Wall: 4470.65, 0.00261231/step, 6.02283 hours remaining, 211.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700000 675.0440 1838.9349 1861.0806 94.3337 -212663.3007 18135.9744 0.0000 0.0000 34604.4092 -155453.5239 299.5730 -190057.9331 -155366.1364 299.7100 -173.4478 -136.6618 561839.8336 2.9673 2.9921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700000 WRITING VELOCITIES TO RESTART FILE AT STEP 1700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4474.8 LDB: ============== END OF LOAD BALANCING =============== 4474.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4474.8 LDB: ============= START OF LOAD BALANCING ============== 4475.06 LDB: Largest compute 5796 load 0.027362 is 22.8% of average load 0.120162 LDB: Average compute 0.001372 is 1.1% of average load 0.120162 LDB: TIME 4475.07 LOAD: AVG 0.120162 MAX 0.169129 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.105 MB LDB: TIME 4475.07 LOAD: AVG 0.120162 MAX 0.169129 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.105 MB LDB: TIME 4475.07 LOAD: AVG 0.120162 MAX 0.169129 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4475.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4475.07 PRESSURE: 1701000 -112.575 43.1449 13.1415 43.1464 -51.6934 25.1312 13.1408 25.1314 50.5936 GPRESSURE: 1701000 -117.095 -45.6422 92.2646 81.9587 -38.5596 151.778 -57.376 -64.4108 136.817 PRESSAVG: 1701000 20.1311 7.65014 4.64639 7.65015 0.0453707 19.3079 4.64638 19.3079 -3.71183 GPRESSAVG: 1701000 20.2196 7.73145 4.6507 7.9081 -0.0188596 19.479 4.85184 19.3305 -3.63752 TIMING: 1701000 CPU: 4473.27, 0.0026188/step Wall: 4473.27, 0.0026188/step, 6.03706 hours remaining, 210.867188 MB of memory in use. ENERGY: 1701000 625.7063 1934.1378 1847.7909 102.5272 -213429.8315 18249.5237 0.0000 0.0000 34700.1246 -155970.0211 300.4016 -190670.1457 -155872.5295 299.5010 -37.8916 -6.2791 560790.3336 5.4882 5.5211 PRESSURE: 1702000 88.0359 -196.964 -106.258 -196.964 9.81982 -34.9801 -106.259 -34.9816 249.46 GPRESSURE: 1702000 118.358 -185.104 -145.853 -243.21 37.997 -123.034 -154.875 81.7875 293.76 PRESSAVG: 1702000 -11.2766 -5.31156 -8.05545 -5.31156 -21.1926 35.0281 -8.05547 35.0281 20.9764 GPRESSAVG: 1702000 -11.1822 -5.52139 -7.87106 -5.40494 -21.0205 35.5442 -8.29717 34.5029 20.9579 TIMING: 1702000 CPU: 4475.87, 0.00260219/step Wall: 4475.87, 0.00260219/step, 5.99804 hours remaining, 211.066406 MB of memory in use. ENERGY: 1702000 626.4685 1826.0710 1839.6736 109.0245 -213139.6750 18317.1882 0.0000 0.0000 34338.1655 -156083.0838 297.2681 -190421.2492 -155985.2687 298.7688 115.7718 150.0384 560971.5487 -3.8309 -3.7483 PRESSURE: 1703000 25.0461 42.7316 -45.5456 42.732 217.029 144.58 -45.5466 144.581 -44.6963 GPRESSURE: 1703000 81.1573 -19.8808 13.9474 114.064 212.783 148.922 -117.664 100.571 -2.21878 PRESSAVG: 1703000 -8.70916 -11.6913 16.8787 -11.6913 -6.81212 13.7086 16.8787 13.7086 9.04648 GPRESSAVG: 1703000 -8.68284 -11.8471 16.3981 -11.3546 -6.81795 13.1094 17.1022 13.8405 9.08059 TIMING: 1703000 CPU: 4478.47, 0.00259762/step Wall: 4478.47, 0.00259762/step, 5.9868 hours remaining, 211.066406 MB of memory in use. ENERGY: 1703000 615.6669 1857.6793 1841.1484 102.6843 -212986.4499 18097.1980 0.0000 0.0000 34516.4502 -155955.6227 298.8116 -190472.0729 -155857.6659 298.2178 65.7928 97.2407 561275.7193 -2.1583 -2.1401 PRESSURE: 1704000 8.32009 -54.5012 53.6514 -54.5005 46.3283 174.213 53.6509 174.214 173.487 GPRESSURE: 1704000 30.0019 -83.9916 125.134 -48.9683 123.461 244.714 75.7865 162.578 170.513 PRESSAVG: 1704000 -1.35359 -1.13794 2.09662 -1.1379 8.41266 -1.56631 2.09657 -1.5663 -6.36751 GPRESSAVG: 1704000 -1.20723 -0.962076 2.3287 -1.51358 8.30168 -1.24603 2.22662 -1.5313 -6.37042 TIMING: 1704000 CPU: 4481.07, 0.00260126/step Wall: 4481.07, 0.00260126/step, 5.99446 hours remaining, 211.066406 MB of memory in use. ENERGY: 1704000 632.4526 1866.9210 1837.2977 95.9934 -213405.0894 18318.3277 0.0000 0.0000 34861.6022 -155792.4948 301.7996 -190654.0970 -155704.4147 299.1017 76.0453 107.9921 560842.2907 0.2305 0.2413 LDB: ============= START OF LOAD BALANCING ============== 4485.21 LDB: ============== END OF LOAD BALANCING =============== 4485.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4485.21 LDB: ============= START OF LOAD BALANCING ============== 4485.47 LDB: Largest compute 5797 load 0.026711 is 22.2% of average load 0.120164 LDB: Average compute 0.001370 is 1.1% of average load 0.120164 LDB: TIME 4485.48 LOAD: AVG 0.120164 MAX 0.169777 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.82 MB LDB: TIME 4485.48 LOAD: AVG 0.120164 MAX 0.169777 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.82 MB LDB: TIME 4485.48 LOAD: AVG 0.120164 MAX 0.169777 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4485.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 4485.48 Info: useSync: 0 useProxySync: 0 PRESSURE: 1705000 -207.291 159.478 31.11 159.478 -139.173 -0.0408363 31.1105 -0.0402455 110.223 GPRESSURE: 1705000 -176.27 230.533 45.215 196.129 -63.9994 39.9793 -28.4361 6.2663 86.2998 PRESSAVG: 1705000 -5.71419 -7.35563 -3.40815 -7.35565 16.9701 -28.057 -3.40816 -28.057 -3.55731 GPRESSAVG: 1705000 -5.49025 -7.39679 -3.65998 -6.63298 16.8655 -27.8579 -3.18148 -28.0914 -3.91209 TIMING: 1705000 CPU: 4483.68, 0.00260871/step Wall: 4483.68, 0.00260871/step, 6.01089 hours remaining, 208.492188 MB of memory in use. ENERGY: 1705000 657.9793 1918.5774 1857.9558 102.5409 -212594.2388 17921.5040 0.0000 0.0000 34361.6020 -155774.0795 297.4710 -190135.6815 -155683.0758 299.1691 -78.7468 -51.3231 561179.9830 2.5662 2.4877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1705000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1705000 WRITING COORDINATES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1706000 -5.56689 0.552561 85.0697 0.552461 -88.4289 148.182 85.0705 148.184 60.007 GPRESSURE: 1706000 64.3207 29.5182 163.651 33.1887 -73.9102 128.027 5.27556 152.826 74.3727 PRESSAVG: 1706000 -21.2739 0.373995 -7.31802 0.374011 24.6739 11.2048 -7.31802 11.2048 1.38398 GPRESSAVG: 1706000 -21.3255 0.24729 -6.89088 -0.0514784 24.5593 10.8997 -8.0514 11.1512 1.73399 TIMING: 1706000 CPU: 4486.37, 0.00268747/step Wall: 4486.37, 0.00268747/step, 6.19163 hours remaining, 208.492188 MB of memory in use. ENERGY: 1706000 626.2836 1858.2442 1843.0703 108.7226 -212832.1490 18171.3473 0.0000 0.0000 34523.7034 -155700.7777 298.8744 -190224.4811 -155608.0146 298.9052 -11.3296 21.5944 562183.4039 1.5947 1.6559 PRESSURE: 1707000 84.6189 -126.56 112.022 -126.56 -232.008 59.965 112.022 59.9652 51.7716 GPRESSURE: 1707000 139.486 -110.105 93.2422 -29.4864 -215.051 30.6054 256.059 7.05441 76.0353 PRESSAVG: 1707000 30.5659 -5.95714 -5.80576 -5.95715 -22.925 -6.74921 -5.80574 -6.74923 23.8866 GPRESSAVG: 1707000 30.3754 -5.93574 -5.72408 -5.29997 -22.8052 -7.48633 -5.32348 -6.61062 23.9048 TIMING: 1707000 CPU: 4488.97, 0.00259781/step Wall: 4488.97, 0.00259781/step, 5.98435 hours remaining, 208.492188 MB of memory in use. ENERGY: 1707000 641.7494 1826.9054 1868.5704 104.5777 -212621.3102 18065.1632 0.0000 0.0000 34628.6966 -155485.6474 299.7833 -190114.3440 -155386.0474 299.2875 -31.8725 0.1568 563866.4018 10.5092 10.4917 PRESSURE: 1708000 -46.8489 3.73609 -64.7045 3.73519 -131.171 -18.0924 -64.7035 -18.0933 -120.982 GPRESSURE: 1708000 -33.525 -36.0682 -88.3202 -26.9833 -89.0984 41.5113 -46.9985 -52.0212 -67.635 PRESSAVG: 1708000 28.8017 3.06791 20.2583 3.06798 -27.7619 -4.81701 20.2582 -4.81703 -9.40483 GPRESSAVG: 1708000 28.981 3.29686 19.688 2.78648 -27.5813 -3.85289 20.1547 -5.28476 -9.42202 TIMING: 1708000 CPU: 4491.56, 0.00259832/step Wall: 4491.56, 0.00259832/step, 5.9848 hours remaining, 208.492188 MB of memory in use. ENERGY: 1708000 654.3039 1856.7083 1837.5333 112.7473 -212907.5665 18059.3533 0.0000 0.0000 34810.0295 -155576.8909 301.3531 -190386.9203 -155488.1943 300.1839 -99.6672 -63.4195 562349.2668 -2.7883 -2.6741 LDB: ============= START OF LOAD BALANCING ============== 4495.71 LDB: ============== END OF LOAD BALANCING =============== 4495.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4495.71 LDB: ============= START OF LOAD BALANCING ============== 4495.97 LDB: Largest compute 5796 load 0.026386 is 22.0% of average load 0.120177 LDB: Average compute 0.001372 is 1.1% of average load 0.120177 LDB: TIME 4495.97 LOAD: AVG 0.120177 MAX 0.167705 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.777 MB LDB: TIME 4495.97 LOAD: AVG 0.120177 MAX 0.167705 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.98 MB LDB: TIME 4495.97 LOAD: AVG 0.120177 MAX 0.167705 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.98 MB LDB: ============== END OF LOAD BALANCING =============== 4495.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4495.98 PRESSURE: 1709000 148.721 149.775 -30.6113 149.775 -89.4087 54.6798 -30.611 54.6799 -79.5209 GPRESSURE: 1709000 113.302 129.803 -99.711 67.3515 -57.9262 61.1959 15.4551 71.4561 28.5212 PRESSAVG: 1709000 18.3943 6.26762 10.1129 6.26763 19.9726 -32.9653 10.1129 -32.9654 -50.3476 GPRESSAVG: 1709000 18.4811 6.42792 10.4521 5.98814 19.9872 -33.2342 10.0913 -32.9289 -50.591 TIMING: 1709000 CPU: 4494.18, 0.00261828/step Wall: 4494.18, 0.00261828/step, 6.03005 hours remaining, 209.128906 MB of memory in use. ENERGY: 1709000 665.4535 1804.2246 1827.9951 101.6946 -213264.3645 18266.6732 0.0000 0.0000 34589.7107 -156008.6128 299.4458 -190598.3235 -155907.4080 298.2544 -6.7364 27.9655 562165.6931 -3.9936 -4.0409 PRESSURE: 1710000 21.0864 10.615 -40.698 10.6146 183.196 -25.1249 -40.699 -25.1241 -87.2625 GPRESSURE: 1710000 57.3603 81.263 29.2836 24.1468 255.784 17.4573 -33.0702 -50.411 -95.9879 PRESSAVG: 1710000 36.3247 -0.0886222 5.36275 -0.0886195 -12.5078 -3.47547 5.36273 -3.47547 -22.5335 GPRESSAVG: 1710000 36.3607 0.327505 5.10005 -0.106329 -12.7803 -3.45205 6.06657 -3.56484 -22.5139 TIMING: 1710000 CPU: 4496.78, 0.00260141/step Wall: 4496.78, 0.00260141/step, 5.99048 hours remaining, 209.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710000 652.7363 1911.8843 1862.3307 117.4151 -213257.2340 18278.1306 0.0000 0.0000 34311.2380 -156123.4991 297.0350 -190434.7371 -156025.6986 298.1949 39.0068 72.3854 561756.9634 0.4278 0.3555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1710000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1710000 WRITING COORDINATES TO RESTART FILE AT STEP 1710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1711000 55.8283 -102.151 8.55456 -102.152 82.9073 -35.6312 8.55367 -35.6312 -35.0435 GPRESSURE: 1711000 87.4034 -179.513 -67.1345 -35.9928 135.359 -120.006 58.5949 -12.4181 -29.6401 PRESSAVG: 1711000 -21.6444 16.4987 1.10708 16.4987 15.4679 23.8677 1.10707 23.8677 0.344738 GPRESSAVG: 1711000 -21.612 16.1525 0.905769 16.5485 15.4307 23.7521 0.709029 23.6162 0.549323 TIMING: 1711000 CPU: 4499.44, 0.00265139/step Wall: 4499.44, 0.00265139/step, 6.10483 hours remaining, 209.128906 MB of memory in use. ENERGY: 1711000 605.4039 1930.4253 1840.6624 106.1553 -213030.4403 18164.7608 0.0000 0.0000 34379.7713 -156003.2614 297.6283 -190383.0327 -155908.6716 298.3940 34.5640 64.3742 561357.6508 -1.9439 -1.8773 PRESSURE: 1712000 357.322 -95.9258 6.4602 -95.925 93.4662 -1.11745 6.46074 -1.11817 -90.9702 GPRESSURE: 1712000 392.91 -179.118 58.428 -88.4396 139.694 -35.56 8.55269 -36.315 -76.8531 PRESSAVG: 1712000 -8.32828 -5.11852 -3.63313 -5.11858 53.8214 -21.7403 -3.63313 -21.7403 -41.0749 GPRESSAVG: 1712000 -8.46435 -5.06934 -3.24155 -4.80404 53.9211 -22.1535 -3.31466 -21.7634 -41.0038 TIMING: 1712000 CPU: 4502.03, 0.00259863/step Wall: 4502.03, 0.00259863/step, 5.98262 hours remaining, 209.128906 MB of memory in use. ENERGY: 1712000 620.1987 1853.4668 1858.1590 102.0822 -213384.8690 18441.1571 0.0000 0.0000 34391.7637 -156118.0416 297.7321 -190509.8053 -156020.9115 298.4935 119.9392 151.9170 561571.5929 1.4727 1.4843 LDB: ============= START OF LOAD BALANCING ============== 4506.18 LDB: ============== END OF LOAD BALANCING =============== 4506.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4506.18 LDB: ============= START OF LOAD BALANCING ============== 4506.44 LDB: Largest compute 5796 load 0.026720 is 22.2% of average load 0.120229 LDB: Average compute 0.001372 is 1.1% of average load 0.120229 LDB: TIME 4506.44 LOAD: AVG 0.120229 MAX 0.168708 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 4506.45 LOAD: AVG 0.120229 MAX 0.168708 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: TIME 4506.45 LOAD: AVG 0.120229 MAX 0.168708 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4506.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4506.45 PRESSURE: 1713000 83.1341 61.0104 -202.302 61.009 51.5457 -98.1416 -202.303 -98.1412 125.913 GPRESSURE: 1713000 95.1471 65.2892 -146.428 27.256 133.113 -66.369 -205.426 -76.7073 130.835 PRESSAVG: 1713000 -1.95008 -1.62835 0.249905 -1.62835 30.7077 -11.0525 0.249892 -11.0525 -26.2082 GPRESSAVG: 1713000 -1.81761 -1.75263 0.462157 -1.68648 30.4685 -10.7762 -0.42872 -10.7216 -26.2127 TIMING: 1713000 CPU: 4504.65, 0.00261484/step Wall: 4504.65, 0.00261484/step, 6.01921 hours remaining, 208.996094 MB of memory in use. ENERGY: 1713000 666.3902 1840.5063 1866.1718 103.0730 -213365.8908 18379.3279 0.0000 0.0000 34611.2102 -155899.2114 299.6319 -190510.4216 -155804.0926 298.1782 86.8643 119.6984 561760.3304 0.8498 0.8127 PRESSURE: 1714000 -164.741 -161.065 225.395 -161.065 96.5492 4.73023 225.396 4.73023 -340.702 GPRESSURE: 1714000 -146.864 -174.128 148.103 -229.396 156.874 -3.38526 241.366 9.76853 -309.334 PRESSAVG: 1714000 -28.6623 32.3112 -22.0198 32.3112 19.8654 -8.8112 -22.0197 -8.81122 -0.014294 GPRESSAVG: 1714000 -28.5022 32.5246 -22.2603 31.9453 19.6706 -8.78934 -21.1932 -9.18301 -0.177206 TIMING: 1714000 CPU: 4507.25, 0.00259882/step Wall: 4507.25, 0.00259882/step, 5.98162 hours remaining, 208.996094 MB of memory in use. ENERGY: 1714000 641.9031 1858.7366 1866.2174 98.2548 -212493.1145 17864.5245 0.0000 0.0000 34247.5533 -155915.9247 296.4837 -190163.4781 -155824.3475 298.6052 -136.2977 -99.7745 561655.0343 -2.9371 -3.0029 PRESSURE: 1715000 -93.6698 -20.5424 -25.1274 -20.5418 -68.9838 -6.66552 -25.1272 -6.66477 98.1332 GPRESSURE: 1715000 -57.4285 -1.78061 34.922 21.0007 -16.3204 -32.2226 -118.09 -85.9564 93.7978 PRESSAVG: 1715000 -22.6664 -9.05404 -18.4552 -9.05405 32.4653 7.03897 -18.4552 7.03892 9.91839 GPRESSAVG: 1715000 -22.6597 -9.0858 -18.491 -9.05758 32.7576 6.99658 -18.4488 7.10179 9.51477 TIMING: 1715000 CPU: 4509.84, 0.00258903/step Wall: 4509.84, 0.00258903/step, 5.95837 hours remaining, 208.996094 MB of memory in use. ENERGY: 1715000 654.5818 1852.3225 1838.7883 104.3294 -213073.4537 18138.9737 0.0000 0.0000 34519.6457 -155964.8122 298.8392 -190484.4580 -155868.3217 298.7648 -21.5068 6.6830 560968.1057 6.5724 6.5376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1715000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1715000 WRITING COORDINATES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1716000 -35.2307 -91.4393 -22.5808 -91.44 61.3575 -21.7833 -22.58 -21.7848 -84.0716 GPRESSURE: 1716000 -31.9892 -130.779 -39.5118 -111.495 84.4814 -32.5749 -30.6504 -34.3361 -4.15967 PRESSAVG: 1716000 0.190655 -18.286 1.97627 -18.286 8.77429 18.9943 1.97622 18.9943 -3.06922 GPRESSAVG: 1716000 0.146791 -18.5659 1.56277 -18.5647 8.58319 19.1585 1.8865 18.5241 -2.78642 TIMING: 1716000 CPU: 4512.54, 0.00269867/step Wall: 4512.54, 0.00269867/step, 6.20995 hours remaining, 208.996094 MB of memory in use. ENERGY: 1716000 627.5153 1872.8167 1862.0372 103.5198 -213165.1320 18211.7491 0.0000 0.0000 34748.4637 -155739.0303 300.8201 -190487.4940 -155639.8424 298.5627 -19.3149 16.1109 561047.0886 1.9652 1.9812 LDB: ============= START OF LOAD BALANCING ============== 4516.68 LDB: ============== END OF LOAD BALANCING =============== 4516.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4516.68 LDB: ============= START OF LOAD BALANCING ============== 4516.94 LDB: Largest compute 5796 load 0.027056 is 22.5% of average load 0.120225 LDB: Average compute 0.001375 is 1.1% of average load 0.120225 LDB: TIME 4516.95 LOAD: AVG 0.120225 MAX 0.169676 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.125 MB LDB: TIME 4516.95 LOAD: AVG 0.120225 MAX 0.169676 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.324 MB LDB: TIME 4516.95 LOAD: AVG 0.120225 MAX 0.169676 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.324 MB LDB: ============== END OF LOAD BALANCING =============== 4516.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4516.95 PRESSURE: 1717000 174.665 -106.051 -121.611 -106.052 -215.91 -11.0075 -121.611 -11.0061 340.137 GPRESSURE: 1717000 248.537 -137.715 -132.594 -133.176 -161.821 26.5283 -82.8597 -60.9504 310.948 PRESSAVG: 1717000 2.13668 -11.4386 -22.1149 -11.4386 -18.5244 -19.8879 -22.1149 -19.8879 6.47557 GPRESSAVG: 1717000 2.10838 -11.1568 -21.946 -11.1447 -18.6047 -20.4975 -21.8631 -19.3887 6.60677 TIMING: 1717000 CPU: 4515.15, 0.00261096/step Wall: 4515.15, 0.00261096/step, 6.00739 hours remaining, 209.839844 MB of memory in use. ENERGY: 1717000 683.0435 1907.3812 1862.0204 103.0191 -213181.9316 18466.5738 0.0000 0.0000 34679.9008 -155479.9928 300.2266 -190159.8937 -155383.6983 299.4763 99.6303 132.5547 562513.4257 -3.3041 -3.2965 PRESSURE: 1718000 -213.553 154.724 42.3773 154.725 28.9641 -13.2694 42.3782 -13.27 -205.042 GPRESSURE: 1718000 -179.698 128.867 11.9934 181.844 104.731 19.6524 77.9956 -89.3641 -229.804 PRESSAVG: 1718000 8.04181 -20.3075 -14.3808 -20.3075 7.39145 -22.3194 -14.3808 -22.3194 -21.5709 GPRESSAVG: 1718000 8.05903 -20.5949 -14.2258 -19.94 7.4272 -21.387 -14.6584 -23.1338 -21.7652 TIMING: 1718000 CPU: 4517.75, 0.0025991/step Wall: 4517.75, 0.0025991/step, 5.97937 hours remaining, 210.042969 MB of memory in use. ENERGY: 1718000 639.8540 1943.3264 1832.3529 127.6635 -212557.7468 17934.9522 0.0000 0.0000 34637.3579 -155442.2400 299.8583 -190079.5979 -155349.8067 299.3470 -129.8772 -101.5903 562308.2406 -2.0459 -2.0930 PRESSURE: 1719000 -194.362 58.1136 105.045 58.1136 -98.9596 76.9192 105.045 76.9196 -124.684 GPRESSURE: 1719000 -210.02 125.914 102.316 -0.187382 -47.143 30.8056 -4.93281 81.789 -76.6004 PRESSAVG: 1719000 3.9839 2.67345 -1.90753 2.67349 2.22119 -4.12162 -1.90749 -4.12162 -8.67793 GPRESSAVG: 1719000 3.98291 2.98066 -1.92442 2.32111 1.84521 -4.58063 -1.94996 -3.68118 -8.64905 TIMING: 1719000 CPU: 4520.35, 0.00260001/step Wall: 4520.35, 0.00260001/step, 5.98074 hours remaining, 210.042969 MB of memory in use. ENERGY: 1719000 644.9550 1901.9137 1836.8265 111.2265 -212569.7776 17944.5063 0.0000 0.0000 34578.8551 -155551.4945 299.3518 -190130.3496 -155453.1149 299.9182 -139.3351 -111.2543 561455.6661 -0.8243 -0.9403 PRESSURE: 1720000 288.704 -22.9545 131.324 -22.9532 -106.748 -196.359 131.323 -196.358 10.1958 GPRESSURE: 1720000 261.615 -1.11589 87.2046 -58.7005 11.1882 -205.324 82.783 -50.9214 22.6763 PRESSAVG: 1720000 -23.2666 -2.10811 -0.33813 -2.10812 13.0388 2.30165 -0.33809 2.30164 15.8605 GPRESSAVG: 1720000 -23.35 -2.42418 -0.422554 -1.78653 13.469 2.312 0.018539 2.58957 15.6072 TIMING: 1720000 CPU: 4522.94, 0.00259933/step Wall: 4522.94, 0.00259933/step, 5.97845 hours remaining, 210.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720000 648.3369 1849.8665 1882.5545 101.8715 -213028.2938 18287.1197 0.0000 0.0000 34521.6075 -155736.9371 298.8562 -190258.5446 -155638.8837 298.9780 64.0503 98.4932 561594.4358 1.8776 1.9087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1720000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1720000 WRITING COORDINATES TO RESTART FILE AT STEP 1720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4527.2 LDB: ============== END OF LOAD BALANCING =============== 4527.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4527.2 LDB: ============= START OF LOAD BALANCING ============== 4527.47 LDB: Largest compute 5796 load 0.026404 is 22.0% of average load 0.120159 LDB: Average compute 0.001377 is 1.1% of average load 0.120159 LDB: TIME 4527.47 LOAD: AVG 0.120159 MAX 0.171186 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.973 MB LDB: TIME 4527.47 LOAD: AVG 0.120159 MAX 0.171186 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 4527.47 LOAD: AVG 0.120159 MAX 0.171186 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4527.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4527.48 PRESSURE: 1721000 -193.017 -122.59 -9.86002 -122.589 95.5601 -25.3926 -9.8607 -25.3928 172.392 GPRESSURE: 1721000 -106.677 -186.087 -31.9061 -81.6476 119.89 -64.6142 14.2717 -51.8818 151.208 PRESSAVG: 1721000 -13.3319 -2.75641 22.6046 -2.75639 25.9173 -5.12332 22.6046 -5.12331 -11.9162 GPRESSAVG: 1721000 -13.1851 -2.50811 23.0813 -2.82415 25.6775 -5.3882 21.8136 -5.53135 -11.9453 TIMING: 1721000 CPU: 4525.67, 0.00272731/step Wall: 4525.67, 0.00272731/step, 6.27206 hours remaining, 209.972656 MB of memory in use. ENERGY: 1721000 624.7390 1909.5568 1842.9356 100.0443 -212729.1660 18049.8075 0.0000 0.0000 34281.5616 -155920.5213 296.7781 -190202.0829 -155832.5265 298.7805 24.9783 54.8067 562019.0080 0.2231 0.1824 PRESSURE: 1722000 104.084 -58.4303 98.6688 -58.4309 -291.952 37.2455 98.6693 37.2454 -111.018 GPRESSURE: 1722000 163.693 54.9618 26.7636 -78.1316 -269.736 35.1537 113.319 79.3018 -104.04 PRESSAVG: 1722000 3.77262 5.73736 -0.687856 5.73732 -8.15986 26.051 -0.687831 26.051 11.7513 GPRESSAVG: 1722000 3.70863 5.43259 -1.56603 6.01191 -8.03202 26.3906 0.190452 25.7159 11.7791 TIMING: 1722000 CPU: 4528.27, 0.00260047/step Wall: 4528.27, 0.00260047/step, 5.97963 hours remaining, 209.972656 MB of memory in use. ENERGY: 1722000 644.3607 1897.2094 1850.3543 111.2767 -213588.8700 18152.2330 0.0000 0.0000 34519.1663 -156414.2695 298.8351 -190933.4358 -156322.5041 298.1666 -99.6284 -70.0277 559920.3855 2.4547 2.4852 PRESSURE: 1723000 24.2218 -32.209 -75.1975 -32.2088 -93.6262 -94.7343 -75.1981 -94.7338 -119.143 GPRESSURE: 1723000 84.2655 -100.348 -134.427 -24.7361 -22.5286 5.34922 -46.3907 -127.057 -159.179 PRESSAVG: 1723000 5.84762 -13.2346 8.21497 -13.2346 -10.5709 7.90735 8.21497 7.90737 -3.64027 GPRESSAVG: 1723000 5.91342 -12.8836 8.87695 -13.3876 -10.93 7.77123 7.62225 8.34801 -3.52741 TIMING: 1723000 CPU: 4530.87, 0.00259958/step Wall: 4530.87, 0.00259958/step, 5.97688 hours remaining, 209.972656 MB of memory in use. ENERGY: 1723000 658.2436 1870.8315 1846.9197 100.5053 -213434.5316 18345.6352 0.0000 0.0000 34346.3080 -156266.0883 297.3386 -190612.3963 -156171.9917 297.6445 -62.8493 -32.4808 565044.4921 -2.7879 -2.8480 PRESSURE: 1724000 97.9792 76.1227 80.9158 76.1212 -375.001 106.888 80.9148 106.889 -140.905 GPRESSURE: 1724000 91.2719 69.9883 2.07072 77.062 -330.149 78.668 81.5671 175.815 -78.9821 PRESSAVG: 1724000 -6.14159 -7.83325 -19.8412 -7.83324 -2.43298 -8.44993 -19.8413 -8.44995 -1.65361 GPRESSAVG: 1724000 -6.15748 -7.76587 -20.1017 -7.99621 -2.38596 -8.44872 -19.6958 -8.40256 -1.57669 TIMING: 1724000 CPU: 4533.48, 0.00260459/step Wall: 4533.48, 0.00260459/step, 5.98766 hours remaining, 209.972656 MB of memory in use. ENERGY: 1724000 666.9079 1933.0438 1844.6690 108.8411 -213438.0281 18149.7962 0.0000 0.0000 34518.7307 -156216.0394 298.8313 -190734.7701 -156115.9479 298.2930 -139.3087 -105.9532 562000.6061 -3.4094 -3.3734 LDB: ============= START OF LOAD BALANCING ============== 4537.62 LDB: ============== END OF LOAD BALANCING =============== 4537.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4537.62 LDB: ============= START OF LOAD BALANCING ============== 4537.88 LDB: Largest compute 5796 load 0.027246 is 22.7% of average load 0.120103 LDB: Average compute 0.001375 is 1.1% of average load 0.120103 LDB: TIME 4537.89 LOAD: AVG 0.120103 MAX 0.169323 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.848 MB LDB: TIME 4537.89 LOAD: AVG 0.120103 MAX 0.169323 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: TIME 4537.89 LOAD: AVG 0.120103 MAX 0.169323 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: ============== END OF LOAD BALANCING =============== 4537.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4537.89 PRESSURE: 1725000 -156.381 -14.7325 -134.353 -14.7334 -160.947 168.407 -134.353 168.408 -231.737 GPRESSURE: 1725000 -62.6704 44.1019 -169.796 -107.466 -202.765 211.872 -56.3597 84.1325 -177.339 PRESSAVG: 1725000 -20.6793 17.793 21.7668 17.793 -4.66856 1.2944 21.7668 1.29443 48.9832 GPRESSAVG: 1725000 -20.765 17.2184 21.5913 18.254 -4.59849 1.11054 22.0016 1.1683 48.9833 TIMING: 1725000 CPU: 4536.09, 0.00261568/step Wall: 4536.09, 0.00261568/step, 6.01244 hours remaining, 210.160156 MB of memory in use. ENERGY: 1725000 656.0344 1925.7504 1856.6474 96.6696 -212767.7414 17850.7494 0.0000 0.0000 34592.8582 -155789.0320 299.4730 -190381.8902 -155696.6425 298.8907 -183.0219 -147.5916 561328.8124 7.8784 7.8733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1725000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1725000 WRITING COORDINATES TO RESTART FILE AT STEP 1725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1726000 -245.038 -151.425 104.396 -151.425 -40.3573 4.27519 104.396 4.27642 169.129 GPRESSURE: 1726000 -254.966 -18.0434 129.414 -212.735 76.1158 51.3815 123.522 -104.298 153.414 PRESSAVG: 1726000 -2.535 22.0172 4.32572 22.0172 8.32156 -8.65875 4.32574 -8.65872 3.92727 GPRESSAVG: 1726000 -2.50785 22.4397 4.292 21.4604 8.34671 -8.36376 4.30021 -8.22192 4.01241 TIMING: 1726000 CPU: 4538.84, 0.00275176/step Wall: 4538.84, 0.00275176/step, 6.32446 hours remaining, 210.160156 MB of memory in use. ENERGY: 1726000 646.1550 1875.4086 1857.0301 99.8521 -213011.7359 18144.2597 0.0000 0.0000 34286.9418 -156102.0887 296.8247 -190389.0304 -156016.2983 298.9111 -38.7554 -8.4790 560858.8271 3.2379 3.2838 PRESSURE: 1727000 102.995 34.083 21.2884 34.0834 -104.319 -14.1468 21.2889 -14.1469 -194.473 GPRESSURE: 1727000 129.877 60.3335 -58.8375 -49.8069 -30.1811 62.0428 90.8515 -24.5879 -191.998 PRESSAVG: 1727000 -13.1848 14.9964 -15.0557 14.9964 13.3281 -20.8402 -15.0557 -20.8402 14.0083 GPRESSAVG: 1727000 -13.2371 15.0678 -15.6566 15.0783 12.9138 -20.5062 -14.963 -21.4733 14.2704 TIMING: 1727000 CPU: 4541.44, 0.00259884/step Wall: 4541.44, 0.00259884/step, 5.97227 hours remaining, 210.160156 MB of memory in use. ENERGY: 1727000 669.2934 1824.7422 1841.0484 104.8298 -213334.1056 18208.6980 0.0000 0.0000 34445.6917 -156239.8022 298.1990 -190685.4939 -156140.2031 297.7934 -65.2658 -30.7675 560460.0553 4.7172 4.6490 PRESSURE: 1728000 -107.785 137.239 -21.5047 137.24 -0.959196 75.1773 -21.5037 75.176 81.2801 GPRESSURE: 1728000 -80.6501 167.919 -34.4262 114.837 -22.5062 88.2551 118.7 65.1473 170.978 PRESSAVG: 1728000 -54.1271 2.54258 -14.5952 2.54255 22.7125 -11.683 -14.5952 -11.6829 28.0427 GPRESSAVG: 1728000 -54.2334 2.54004 -13.7611 2.69483 22.9549 -12.2513 -14.9014 -11.1255 27.9278 TIMING: 1728000 CPU: 4544.04, 0.00259766/step Wall: 4544.04, 0.00259766/step, 5.96885 hours remaining, 210.160156 MB of memory in use. ENERGY: 1728000 619.9590 1925.9812 1854.5941 110.8410 -213125.8586 18068.2039 0.0000 0.0000 34601.8355 -155944.4440 299.5507 -190546.2795 -155855.5753 298.7854 -9.1548 22.6071 561452.0183 -1.1240 -1.1169 LDB: ============= START OF LOAD BALANCING ============== 4548.18 LDB: ============== END OF LOAD BALANCING =============== 4548.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4548.18 LDB: ============= START OF LOAD BALANCING ============== 4548.44 LDB: Largest compute 5796 load 0.026356 is 22.0% of average load 0.120064 LDB: Average compute 0.001373 is 1.1% of average load 0.120064 LDB: TIME 4548.45 LOAD: AVG 0.120064 MAX 0.169455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.391 MB LDB: TIME 4548.45 LOAD: AVG 0.120064 MAX 0.169455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: TIME 4548.45 LOAD: AVG 0.120064 MAX 0.169455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: ============== END OF LOAD BALANCING =============== 4548.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4548.45 PRESSURE: 1729000 -20.5783 -64.0027 -23.7906 -64.0036 67.752 34.8907 -23.7905 34.89 -164.21 GPRESSURE: 1729000 0.633387 -107.518 -39.2157 -88.2099 114.259 77.3834 -26.395 57.7194 -136.847 PRESSAVG: 1729000 -26.5032 20.9362 15.9096 20.9362 0.394951 -16.9643 15.9096 -16.9643 19.6439 GPRESSAVG: 1729000 -26.4939 20.847 15.6564 20.9438 0.799402 -16.7594 15.544 -17.5729 19.2432 TIMING: 1729000 CPU: 4546.66, 0.00261704/step Wall: 4546.66, 0.00261704/step, 6.01265 hours remaining, 208.687500 MB of memory in use. ENERGY: 1729000 653.1241 1850.6326 1857.1354 100.5622 -213072.3986 18162.4181 0.0000 0.0000 34602.2097 -155846.3165 299.5540 -190448.5262 -155754.0663 298.4799 -39.0122 -7.3185 563568.4470 -2.1548 -2.1504 PRESSURE: 1730000 102.798 -65.0042 -32.7986 -65.0029 -43.8536 -73.6957 -32.7984 -73.6961 109.408 GPRESSURE: 1730000 130.242 -54.6316 -12.8184 -13.8668 39.2161 -114.848 41.2663 -128.052 100.98 PRESSAVG: 1730000 -8.25272 -24.4802 26.424 -24.4802 27.3693 3.92816 26.424 3.92819 -17.9089 GPRESSAVG: 1730000 -8.4536 -24.7223 26.5793 -24.51 27.1462 3.47116 26.5449 4.60829 -17.326 TIMING: 1730000 CPU: 4549.25, 0.00259759/step Wall: 4549.25, 0.00259759/step, 5.96724 hours remaining, 208.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730000 674.0133 1895.6798 1842.4511 112.2336 -213592.5413 18375.3720 0.0000 0.0000 34647.3993 -156045.3922 299.9452 -190692.7915 -155952.4167 298.9080 56.1175 90.1462 562717.0379 0.4026 0.4555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1730000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1730000 WRITING COORDINATES TO RESTART FILE AT STEP 1730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1731000 198.907 173.953 -108.782 173.953 11.4583 31.7164 -108.783 31.7178 -161.741 GPRESSURE: 1731000 219.765 193.854 -31.7953 95.7516 38.9289 49.8228 -204.004 28.3298 -112.527 PRESSAVG: 1731000 3.35632 -12.0009 -10.6431 -12.0008 -14.2818 -25.8972 -10.6431 -25.8972 4.73088 GPRESSAVG: 1731000 3.24844 -11.4993 -10.8173 -12.2685 -14.1179 -25.5984 -10.5261 -26.1858 4.47644 TIMING: 1731000 CPU: 4551.87, 0.00261246/step Wall: 4551.87, 0.00261246/step, 6.00067 hours remaining, 208.687500 MB of memory in use. ENERGY: 1731000 598.0981 1900.7756 1865.9543 105.9099 -212826.7880 18044.1772 0.0000 0.0000 34479.4669 -155832.4060 298.4914 -190311.8730 -155736.1395 298.8963 16.2081 48.7224 561343.5005 -2.0649 -2.1310 PRESSURE: 1732000 18.318 -4.95938 92.3654 -4.96061 -162.219 -58.1551 92.3663 -58.1544 -51.3552 GPRESSURE: 1732000 52.3529 -14.8458 80.9208 33.5669 -137.867 -14.5425 78.0615 -69.6423 -10.7192 PRESSAVG: 1732000 19.8803 -7.11875 -23.8181 -7.11876 -0.112584 14.4004 -23.818 14.4004 -22.1816 GPRESSAVG: 1732000 20.2466 -7.3241 -23.9372 -6.74774 -0.144652 14.6461 -24.1109 14.4861 -22.3798 TIMING: 1732000 CPU: 4554.47, 0.00259936/step Wall: 4554.47, 0.00259936/step, 5.96987 hours remaining, 208.687500 MB of memory in use. ENERGY: 1732000 641.8935 1892.1750 1851.7561 108.8811 -212613.6808 18159.2091 0.0000 0.0000 34543.9494 -155415.8165 299.0496 -189959.7659 -155323.0850 299.1567 -65.0853 -32.0777 563427.6764 -0.8046 -0.7593 LDB: ============= START OF LOAD BALANCING ============== 4558.61 LDB: ============== END OF LOAD BALANCING =============== 4558.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4558.61 LDB: ============= START OF LOAD BALANCING ============== 4558.87 LDB: Largest compute 5796 load 0.027615 is 23.0% of average load 0.120141 LDB: Average compute 0.001365 is 1.1% of average load 0.120141 LDB: TIME 4558.87 LOAD: AVG 0.120141 MAX 0.16656 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 4558.87 LOAD: AVG 0.120141 MAX 0.16656 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: TIME 4558.87 LOAD: AVG 0.120141 MAX 0.16656 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: ============== END OF LOAD BALANCING =============== 4558.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4558.88 PRESSURE: 1733000 56.3516 -75.3319 159.413 -75.3321 135.709 -108.726 159.413 -108.726 28.2964 GPRESSURE: 1733000 114.206 -27.9068 197.925 -114.825 154.767 -65.597 184.624 -131.8 44.435 PRESSAVG: 1733000 -1.13579 16.4269 26.9453 16.4268 5.82392 16.1356 26.9453 16.1356 -10.2579 GPRESSAVG: 1733000 -1.08528 16.3966 27.3062 16.306 5.77234 16.3246 27.1775 16.3593 -10.1997 TIMING: 1733000 CPU: 4557.07, 0.00260735/step Wall: 4557.07, 0.00260735/step, 5.98748 hours remaining, 208.425781 MB of memory in use. ENERGY: 1733000 653.4246 1879.6847 1840.1207 119.9132 -213034.6749 18278.0314 0.0000 0.0000 34456.6709 -155806.8294 298.2940 -190263.5002 -155706.1557 299.4781 73.4523 104.4694 563472.2237 -1.8566 -1.8375 PRESSURE: 1734000 92.4647 127.888 -115.763 127.887 47.1477 12.3849 -115.763 12.3861 -26.3263 GPRESSURE: 1734000 138.492 98.5204 -88.0454 63.2767 74.8133 -23.6905 -125.209 -27.9644 3.05499 PRESSAVG: 1734000 36.2949 19.5524 -9.28759 19.5524 -1.56252 19.9044 -9.28758 19.9044 -17.1125 GPRESSAVG: 1734000 36.2447 19.0044 -9.20052 19.7079 -1.60378 19.9926 -9.71886 19.8871 -16.9235 TIMING: 1734000 CPU: 4559.68, 0.00260198/step Wall: 4559.68, 0.00260198/step, 5.97445 hours remaining, 208.425781 MB of memory in use. ENERGY: 1734000 647.9968 1847.0940 1871.7727 103.6264 -213399.8469 18533.1603 0.0000 0.0000 34379.0164 -156017.1802 297.6218 -190396.1966 -155924.8493 298.4992 37.7620 72.1200 561798.0490 5.8733 5.9058 PRESSURE: 1735000 245.132 -32.8332 109.522 -32.8318 105.215 64.181 109.523 64.1829 134.452 GPRESSURE: 1735000 306.609 -141.108 35.3312 1.63464 172.047 29.8615 121.234 70.4478 105.075 PRESSAVG: 1735000 33.2437 4.40667 -2.0236 4.40668 5.87698 -13.2703 -2.02359 -13.2703 -39.2666 GPRESSAVG: 1735000 33.58 4.60098 -2.27152 4.45504 5.88698 -13.0471 -1.80595 -13.3985 -39.5323 TIMING: 1735000 CPU: 4562.28, 0.00260397/step Wall: 4562.28, 0.00260397/step, 5.97828 hours remaining, 208.425781 MB of memory in use. ENERGY: 1735000 625.8369 1826.0373 1836.4282 102.0437 -213267.9874 18371.9584 0.0000 0.0000 34376.4779 -156129.2050 297.5998 -190505.6829 -156040.1754 297.8926 161.5998 194.5770 562360.2701 -0.0487 -0.0218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1735000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1735000 WRITING COORDINATES TO RESTART FILE AT STEP 1735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1736000 -116.222 14.8611 -37.1081 14.8609 -102.936 46.5106 -37.1086 46.5103 36.2945 GPRESSURE: 1736000 -90.8238 16.9182 -85.9126 -50.7441 -3.96745 91.7667 -105.211 -9.13891 18.7916 PRESSAVG: 1736000 15.1036 -11.7048 -2.60792 -11.7048 42.0618 30.5906 -2.60789 30.5906 -57.3774 GPRESSAVG: 1736000 14.9098 -11.4459 -2.60971 -11.4764 42.2522 30.4704 -2.67234 31.107 -57.2966 TIMING: 1736000 CPU: 4564.94, 0.00265619/step Wall: 4564.94, 0.00265619/step, 6.09744 hours remaining, 208.550781 MB of memory in use. ENERGY: 1736000 642.7171 1926.1316 1839.9540 113.6270 -212839.1844 18085.9899 0.0000 0.0000 34472.5012 -155758.2636 298.4311 -190230.7648 -155670.8658 298.4428 -60.9546 -25.3332 561632.2385 -0.0707 -0.0449 LDB: ============= START OF LOAD BALANCING ============== 4569.08 LDB: ============== END OF LOAD BALANCING =============== 4569.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4569.08 LDB: ============= START OF LOAD BALANCING ============== 4569.34 LDB: Largest compute 5796 load 0.027324 is 22.7% of average load 0.120154 LDB: Average compute 0.001368 is 1.1% of average load 0.120154 LDB: TIME 4569.34 LOAD: AVG 0.120154 MAX 0.168346 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.129 MB LDB: TIME 4569.34 LOAD: AVG 0.120154 MAX 0.168346 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.328 MB LDB: TIME 4569.34 LOAD: AVG 0.120154 MAX 0.168346 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.328 MB LDB: ============== END OF LOAD BALANCING =============== 4569.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4569.35 PRESSURE: 1737000 -219.72 -61.1749 155.012 -61.1753 -49.266 -36.0551 155.012 -36.054 301.646 GPRESSURE: 1737000 -117.503 -110.661 109.832 -84.5631 3.26033 -6.94963 237.278 -51.589 235.619 PRESSAVG: 1737000 -0.691807 -9.43808 15.5292 -9.43807 46.3975 -4.90322 15.5292 -4.90316 -28.5928 GPRESSAVG: 1737000 -1.08145 -9.89293 15.646 -9.25852 46.3994 -5.13768 15.5731 -5.1182 -28.3373 TIMING: 1737000 CPU: 4567.55, 0.00261062/step Wall: 4567.55, 0.00261062/step, 5.99209 hours remaining, 209.261719 MB of memory in use. ENERGY: 1737000 645.3667 1943.4611 1864.4185 104.3952 -213414.5968 18364.4071 0.0000 0.0000 34277.9407 -156214.6077 296.7468 -190492.5484 -156120.2212 298.6963 10.8866 40.4587 560691.5972 5.7043 5.6602 PRESSURE: 1738000 -55.9989 -11.7627 9.71762 -11.7637 -124.39 -27.8662 9.71822 -27.8659 -84.9906 GPRESSURE: 1738000 -41.8908 -106.874 -23.6899 5.02446 -84.174 -75.199 39.9661 -77.9342 -28.0267 PRESSAVG: 1738000 -9.9531 3.99735 -10.9182 3.99739 18.9197 -2.23902 -10.9182 -2.23897 16.4373 GPRESSAVG: 1738000 -9.82215 4.42148 -10.7562 3.68377 18.9963 -2.46688 -10.7653 -2.34718 16.1862 TIMING: 1738000 CPU: 4570.14, 0.0025966/step Wall: 4570.14, 0.0025966/step, 5.95919 hours remaining, 209.460938 MB of memory in use. ENERGY: 1738000 631.1070 1911.2344 1857.9382 99.6138 -212859.5688 18023.0203 0.0000 0.0000 34592.8422 -155743.8129 299.4729 -190336.6551 -155646.6532 298.8283 -88.4600 -51.3638 561503.2094 8.4679 8.4534 PRESSURE: 1739000 19.3497 -103.158 -31.0057 -103.157 133.286 -99.7567 -31.0049 -99.7566 109.651 GPRESSURE: 1739000 60.013 -92.5957 71.227 -142.528 152.602 -140.37 -72.4776 -71.6629 136.249 PRESSAVG: 1739000 -30.7989 -31.3623 -11.0174 -31.3623 -28.8392 4.85351 -11.0174 4.85358 56.9281 GPRESSAVG: 1739000 -30.8204 -31.5641 -11.111 -31.1971 -28.9765 5.24115 -11.376 4.64023 57.1645 TIMING: 1739000 CPU: 4572.74, 0.00259554/step Wall: 4572.74, 0.00259554/step, 5.95605 hours remaining, 209.460938 MB of memory in use. ENERGY: 1739000 646.3089 1937.5315 1845.9600 110.0306 -212872.3478 18095.1691 0.0000 0.0000 34675.7131 -155561.6346 300.1903 -190237.3477 -155463.6886 299.1430 87.4290 116.2881 561011.0678 -0.9033 -0.8775 PRESSURE: 1740000 -86.934 2.12189 -12.1764 2.12178 -273.933 155.378 -12.175 155.377 -50.7337 GPRESSURE: 1740000 -37.7939 -56.8099 25.2571 4.19716 -307.367 131.937 -8.107 193.451 28.8256 PRESSAVG: 1740000 25.7008 -25.3974 -6.21462 -25.3974 -20.1203 14.7315 -6.21461 14.7315 -11.843 GPRESSAVG: 1740000 25.7192 -25.0583 -6.72197 -25.5888 -20.2789 14.7638 -5.79596 14.7643 -11.6643 TIMING: 1740000 CPU: 4575.34, 0.00259832/step Wall: 4575.34, 0.00259832/step, 5.96169 hours remaining, 209.460938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740000 639.4445 1848.6762 1870.1159 105.2578 -212709.5731 18049.1514 0.0000 0.0000 34561.7597 -155635.1677 299.2038 -190196.9273 -155536.5917 299.5823 -137.2003 -105.4452 562618.5970 -2.0875 -2.0747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1740000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1740000 WRITING COORDINATES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4579.69 LDB: ============== END OF LOAD BALANCING =============== 4579.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4579.69 LDB: ============= START OF LOAD BALANCING ============== 4579.95 LDB: Largest compute 5796 load 0.028106 is 23.4% of average load 0.120069 LDB: Average compute 0.001363 is 1.1% of average load 0.120069 LDB: TIME 4579.95 LOAD: AVG 0.120069 MAX 0.16815 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 4579.95 LOAD: AVG 0.120069 MAX 0.16815 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 4579.95 LOAD: AVG 0.120069 MAX 0.16815 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: ============== END OF LOAD BALANCING =============== 4579.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4579.96 PRESSURE: 1741000 32.3976 28.9233 -194.143 28.9235 -109.509 -110.957 -194.142 -110.957 -53.2333 GPRESSURE: 1741000 85.5402 21.1648 -247.444 6.72199 -71.4501 -148.206 -188.174 -75.0773 -46.0245 PRESSAVG: 1741000 44.4132 -25.0775 -24.1479 -25.0775 -50.772 8.0227 -24.1479 8.02267 6.44288 GPRESSAVG: 1741000 44.5965 -24.88 -23.7955 -25.2369 -50.7539 7.99376 -24.2538 7.81999 6.29572 TIMING: 1741000 CPU: 4578.16, 0.0028241/step Wall: 4578.16, 0.0028241/step, 6.47896 hours remaining, 209.003906 MB of memory in use. ENERGY: 1741000 632.7280 1945.1776 1854.7207 104.0155 -213222.2972 18295.5258 0.0000 0.0000 34508.5064 -155881.6233 298.7428 -190390.1296 -155788.7057 299.5393 -43.4483 -10.6448 563069.2867 0.0280 0.0461 PRESSURE: 1742000 -119.75 -157.991 113.269 -157.991 -141.429 -304.004 113.269 -304.004 -232.687 GPRESSURE: 1742000 -38.9104 -136.217 39.9731 -143.441 -103.343 -307.964 206.606 -258.873 -252.882 PRESSAVG: 1742000 -15.878 -12.3362 -5.21331 -12.3362 -5.61031 12.6829 -5.21328 12.6829 24.2122 GPRESSAVG: 1742000 -16.2513 -12.4231 -5.15458 -12.0854 -5.36812 12.4282 -5.43839 12.9248 24.4352 TIMING: 1742000 CPU: 4580.76, 0.00260336/step Wall: 4580.76, 0.00260336/step, 5.97181 hours remaining, 209.261719 MB of memory in use. ENERGY: 1742000 622.2572 1918.7273 1865.4081 99.2765 -212729.5644 17848.5536 0.0000 0.0000 34486.6491 -155888.6926 298.5536 -190375.3417 -155798.5289 298.8580 -164.6220 -131.7118 563620.7103 0.9080 0.9386 PRESSURE: 1743000 50.8516 64.0737 32.13 64.0744 -120.867 -185.74 32.1285 -185.741 -474.811 GPRESSURE: 1743000 68.3197 91.1435 71.8437 61.4824 -106.686 -160.77 4.05321 -178.911 -407.634 PRESSAVG: 1743000 48.2535 -15.7393 -10.4124 -15.7393 -11.3263 -19.4888 -10.4124 -19.4888 -32.8411 GPRESSAVG: 1743000 48.6121 -15.5279 -10.8974 -16.1222 -11.1234 -19.0823 -9.89054 -19.5527 -33.3242 TIMING: 1743000 CPU: 4583.38, 0.00261097/step Wall: 4583.38, 0.00261097/step, 5.98855 hours remaining, 209.261719 MB of memory in use. ENERGY: 1743000 638.4659 1832.0613 1838.0187 106.0579 -212629.1167 17845.3787 0.0000 0.0000 34322.1336 -156047.0006 297.1293 -190369.1342 -155960.2418 298.4267 -181.6089 -148.6666 562459.8101 1.3620 1.3881 PRESSURE: 1744000 -5.26206 -88.315 -22.1664 -88.3151 -198.345 46.0757 -22.1652 46.0766 -23.524 GPRESSURE: 1744000 41.2054 -46.6259 -84.5377 -36.343 -168.116 7.75828 12.7341 -19.4074 -4.35648 PRESSAVG: 1744000 21.757 -18.9933 -5.20635 -18.9932 -2.23645 -15.5999 -5.20639 -15.5999 -12.9118 GPRESSAVG: 1744000 22.1558 -19.1068 -4.83564 -18.6083 -2.25059 -15.8159 -5.46689 -15.4568 -13.1332 TIMING: 1744000 CPU: 4585.99, 0.00261432/step Wall: 4585.99, 0.00261432/step, 5.99551 hours remaining, 209.261719 MB of memory in use. ENERGY: 1744000 618.7784 1837.2593 1863.3444 112.5056 -213048.5113 18152.9912 0.0000 0.0000 34470.4500 -155993.1824 298.4133 -190463.6325 -155903.6384 298.3954 -75.7102 -43.7556 562230.9114 2.2029 2.2574 LDB: ============= START OF LOAD BALANCING ============== 4590.13 LDB: ============== END OF LOAD BALANCING =============== 4590.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4590.13 LDB: ============= START OF LOAD BALANCING ============== 4590.4 LDB: Largest compute 5796 load 0.026310 is 21.9% of average load 0.120157 LDB: Average compute 0.001360 is 1.1% of average load 0.120157 LDB: TIME 4590.4 LOAD: AVG 0.120157 MAX 0.171931 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.266 MB LDB: TIME 4590.4 LOAD: AVG 0.120157 MAX 0.171931 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.266 MB LDB: TIME 4590.4 LOAD: AVG 0.120157 MAX 0.171931 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4590.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4590.41 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1745000 WRITING COORDINATES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1745000 388.302 6.93198 -65.4936 6.93197 274.244 159.734 -65.4944 159.733 552.466 GPRESSURE: 1745000 403.276 -78.5707 -117.202 80.1423 335.455 167.394 -77.5016 204.058 577.642 PRESSAVG: 1745000 -24.2881 23.4071 13.4659 23.4071 -18.4745 19.3974 13.4659 19.3974 48.1787 GPRESSAVG: 1745000 -24.4229 23.2286 13.3895 23.2713 -18.153 19.2962 13.5727 19.6544 48.269 TIMING: 1745000 CPU: 4588.62, 0.00262803/step Wall: 4588.62, 0.00262803/step, 6.02623 hours remaining, 208.429688 MB of memory in use. ENERGY: 1745000 555.6165 1812.3061 1842.0918 113.3664 -213692.5174 18711.1653 0.0000 0.0000 34673.3230 -155984.6483 300.1696 -190657.9713 -155885.8942 298.9127 405.0039 438.7910 560925.8883 1.8054 1.8977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1745000 PRESSURE: 1746000 -118.542 -39.397 13.4835 -39.3958 -176.143 -15.123 13.4828 -15.1234 -95.1817 GPRESSURE: 1746000 -55.6861 -13.9409 -15.7393 -85.7287 -121.776 18.4275 -40.118 -0.00508911 -112.851 PRESSAVG: 1746000 14.9295 0.0997954 1.9176 0.0998068 14.9468 -1.37659 1.91759 -1.37658 -13.325 GPRESSAVG: 1746000 15.0152 -0.0752526 1.49844 0.409856 14.5263 -1.05917 2.06672 -2.1165 -13.0797 TIMING: 1746000 CPU: 4591.22, 0.00260195/step Wall: 4591.22, 0.00260195/step, 5.9657 hours remaining, 208.429688 MB of memory in use. ENERGY: 1746000 662.4418 1868.6149 1838.6790 107.7948 -212762.5134 17904.5728 0.0000 0.0000 34555.4795 -155824.9305 299.1494 -190380.4100 -155734.4923 298.3383 -129.9556 -96.7711 561433.5367 5.5171 5.4873 PRESSURE: 1747000 276.76 57.0444 -76.9646 57.0454 -165.304 -71.2032 -76.9648 -71.2022 -156.117 GPRESSURE: 1747000 279.663 44.0049 -140.764 95.1466 -144.651 -50.1781 21.4242 -26.509 -82.4806 PRESSAVG: 1747000 -13.9966 -25.0779 36.117 -25.0779 -20.655 5.83457 36.117 5.8346 28.6151 GPRESSAVG: 1747000 -13.9879 -24.6583 36.1906 -25.4317 -20.588 5.81312 36.1903 5.95704 28.6929 TIMING: 1747000 CPU: 4593.82, 0.00260382/step Wall: 4593.82, 0.00260382/step, 5.96926 hours remaining, 208.429688 MB of memory in use. ENERGY: 1747000 637.4915 1853.2797 1849.5413 103.5729 -213271.7293 18136.9012 0.0000 0.0000 34540.9951 -156149.9476 299.0240 -190690.9427 -156048.8406 298.5125 -14.8869 17.5104 560516.5157 -2.0122 -1.9610 PRESSURE: 1748000 -98.6684 152.753 81.7828 152.754 101.247 164.503 81.7821 164.502 -146.547 GPRESSURE: 1748000 -157.548 191.579 34.2005 105.354 227.424 96.1996 75.7451 262.216 -94.9465 PRESSAVG: 1748000 -37.1356 21.4691 23.4286 21.4691 8.79122 -11.4353 23.4286 -11.4352 29.3561 GPRESSAVG: 1748000 -36.8998 21.2739 23.4334 21.4488 8.90489 -11.5425 23.6859 -11.4613 29.0089 TIMING: 1748000 CPU: 4596.43, 0.00260629/step Wall: 4596.43, 0.00260629/step, 5.9742 hours remaining, 208.429688 MB of memory in use. ENERGY: 1748000 618.7919 1877.9141 1863.5480 111.3820 -213190.7943 18245.0448 0.0000 0.0000 34377.3874 -156096.7261 297.6077 -190474.1135 -156007.5964 298.2294 -47.9895 -8.3567 562727.0336 0.3372 0.3380 LDB: ============= START OF LOAD BALANCING ============== 4600.58 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4600.58 LDB: =============== DONE WITH MIGRATION ================ 4600.58 LDB: ============= START OF LOAD BALANCING ============== 4600.84 LDB: Largest compute 5796 load 0.026397 is 22.0% of average load 0.120120 LDB: Average compute 0.001362 is 1.1% of average load 0.120120 LDB: TIME 4600.84 LOAD: AVG 0.12012 MAX 0.171848 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.711 MB LDB: TIME 4600.84 LOAD: AVG 0.12012 MAX 0.171848 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.914 MB LDB: TIME 4600.84 LOAD: AVG 0.12012 MAX 0.171848 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4600.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4600.85 PRESSURE: 1749000 -12.2755 37.8559 14.2903 37.8552 -157.195 82.4122 14.2907 82.4116 -112.02 GPRESSURE: 1749000 -2.19598 -87.8821 -10.1437 66.4087 -44.2073 126.154 -21.8193 32.459 -141.331 PRESSAVG: 1749000 -20.6407 5.38881 -5.3433 5.38882 -23.5155 23.0553 -5.34332 23.0553 45.4238 GPRESSAVG: 1749000 -20.747 5.97033 -5.06097 5.1247 -23.5862 23.0879 -5.54397 22.7576 45.6132 TIMING: 1749000 CPU: 4599.05, 0.00262007/step Wall: 4599.05, 0.00262007/step, 6.00506 hours remaining, 210.742188 MB of memory in use. ENERGY: 1749000 645.4757 1858.9071 1870.8886 95.3861 -213085.6850 17992.8135 0.0000 0.0000 34560.0905 -156062.1235 299.1894 -190622.2140 -155964.0230 297.8907 -93.8304 -62.5781 561131.9694 0.4225 0.4267 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1750000 WRITING COORDINATES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1750000 -149.642 -84.2419 78.3017 -84.2425 173.085 34.8401 78.3013 34.8418 120.566 GPRESSURE: 1750000 -133.775 -63.2041 133.533 -111.102 196.286 36.2055 -25.815 15.6833 175.171 PRESSAVG: 1750000 -26.647 -22.9556 8.69311 -22.9556 0.16562 -11.458 8.69311 -11.458 19.2611 GPRESSAVG: 1750000 -26.4106 -23.1737 8.99651 -22.6628 0.270331 -11.6769 8.70369 -10.9622 18.9172 TIMING: 1750000 CPU: 4601.7, 0.00264868/step Wall: 4601.7, 0.00264868/step, 6.06989 hours remaining, 210.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750000 683.1686 1902.4239 1865.6717 111.9998 -213409.7748 18288.9025 0.0000 0.0000 34462.7667 -156094.8416 298.3468 -190557.6083 -155997.9159 298.3493 48.0025 79.2271 560367.7697 -2.4067 -2.4077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750000 PRESSURE: 1751000 -378.979 130.836 124.931 130.837 -26.1557 -64.2849 124.932 -64.2848 -79.4854 GPRESSURE: 1751000 -303.917 145.371 80.598 100.557 -1.56474 -125.462 126.081 -68.642 -93.6378 PRESSAVG: 1751000 -4.75035 41.6359 -20.3442 41.6359 18.848 15.156 -20.3442 15.1561 -3.54513 GPRESSAVG: 1751000 -5.05978 41.817 -20.5151 41.2241 18.8202 15.5668 -20.3586 14.9693 -3.33558 TIMING: 1751000 CPU: 4604.3, 0.00259948/step Wall: 4604.3, 0.00259948/step, 5.95641 hours remaining, 210.941406 MB of memory in use. ENERGY: 1751000 679.9160 1877.4625 1870.2378 106.3125 -212909.9751 18080.3989 0.0000 0.0000 34601.3722 -155694.2752 299.5467 -190295.6474 -155604.0751 299.5385 -161.5399 -133.0399 563152.7014 3.5175 3.4750 PRESSURE: 1752000 -324.098 76.0776 23.5489 76.0767 -579.166 76.3018 23.5488 76.3024 -114.461 GPRESSURE: 1752000 -292.135 87.6454 15.1249 53.0623 -513.282 82.6508 20.9474 106.564 -102.422 PRESSAVG: 1752000 5.22652 -7.02156 34.7906 -7.02158 -12.7088 -22.0065 34.7906 -22.0065 3.97028 GPRESSAVG: 1752000 5.24666 -6.95789 34.9068 -6.6051 -12.7866 -22.4237 34.8366 -21.9058 3.82176 TIMING: 1752000 CPU: 4606.9, 0.00260248/step Wall: 4606.9, 0.00260248/step, 5.96256 hours remaining, 210.941406 MB of memory in use. ENERGY: 1752000 687.1344 1935.9868 1835.8240 113.8970 -212612.2533 17758.3571 0.0000 0.0000 34485.2241 -155795.8298 298.5412 -190281.0539 -155698.9026 298.9653 -339.2417 -302.6128 563588.0567 -1.1707 -1.2394 LDB: ============= START OF LOAD BALANCING ============== 4611.04 LDB: ============== END OF LOAD BALANCING =============== 4611.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4611.04 LDB: ============= START OF LOAD BALANCING ============== 4611.3 LDB: Largest compute 5796 load 0.026926 is 22.4% of average load 0.120201 LDB: Average compute 0.001368 is 1.1% of average load 0.120201 LDB: TIME 4611.31 LOAD: AVG 0.120201 MAX 0.170412 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.691 MB LDB: TIME 4611.31 LOAD: AVG 0.120201 MAX 0.170412 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: TIME 4611.31 LOAD: AVG 0.120201 MAX 0.170412 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: ============== END OF LOAD BALANCING =============== 4611.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4611.31 PRESSURE: 1753000 76.8535 -87.8862 168.768 -87.8863 221.67 -69.2986 168.769 -69.2986 -226.979 GPRESSURE: 1753000 110.933 -99.571 140.858 -97.6819 245.1 -92.6525 87.7483 -84.1248 -176.763 PRESSAVG: 1753000 -19.0865 5.18931 27.882 5.18927 23.5944 -0.146989 27.882 -0.146968 3.13716 GPRESSAVG: 1753000 -18.8795 5.03575 28.0965 5.23624 23.6848 -0.297839 27.6452 -0.0434301 3.0617 TIMING: 1753000 CPU: 4609.51, 0.00261289/step Wall: 4609.51, 0.00261289/step, 5.9857 hours remaining, 210.226562 MB of memory in use. ENERGY: 1753000 646.1980 1846.1055 1888.2396 103.7604 -213023.7239 18285.2373 0.0000 0.0000 34638.2375 -155615.9456 299.8659 -190254.1832 -155521.9165 299.6790 23.8483 59.7569 562307.6002 2.5483 2.6223 PRESSURE: 1754000 -233.707 -126.781 51.0551 -126.78 -55.6505 141.513 51.0552 141.512 -181.238 GPRESSURE: 1754000 -197.209 -134.329 37.6422 -112.801 -39.0045 191.636 136.869 116.329 -138.996 PRESSAVG: 1754000 25.9595 6.99183 10.0313 6.99186 -0.298666 42.7261 10.0314 42.7262 -17.7942 GPRESSAVG: 1754000 25.7116 7.13735 9.78549 6.38959 -0.341081 42.8156 10.2882 42.5182 -17.4192 TIMING: 1754000 CPU: 4612.12, 0.00260741/step Wall: 4612.12, 0.00260741/step, 5.97241 hours remaining, 210.296875 MB of memory in use. ENERGY: 1754000 688.3823 1882.5084 1846.8263 102.7941 -213127.3561 18119.9952 0.0000 0.0000 34473.7104 -156013.1395 298.4416 -190486.8499 -155919.4491 298.9401 -156.8650 -125.0699 562238.1145 2.6222 2.6504 PRESSURE: 1755000 151.445 83.6033 114.788 83.604 -35.9649 15.0639 114.787 15.0625 -36.0309 GPRESSURE: 1755000 207.748 84.4237 140.998 122.139 -12.3187 -12.8566 108.186 0.806363 -29.4315 PRESSAVG: 1755000 4.29932 -17.5895 3.75377 -17.5895 -12.6585 20.7974 3.75373 20.7975 -13.3647 GPRESSAVG: 1755000 4.2722 -17.8697 3.85116 -17.1961 -12.3785 20.6995 4.059 20.9739 -13.7576 TIMING: 1755000 CPU: 4614.73, 0.00261126/step Wall: 4614.73, 0.00261126/step, 5.98051 hours remaining, 210.296875 MB of memory in use. ENERGY: 1755000 634.9245 1886.4279 1829.8873 106.4271 -213236.0992 18301.6307 0.0000 0.0000 34685.6653 -155791.1363 300.2765 -190476.8017 -155702.1396 298.5272 26.4829 55.3325 561421.2528 -7.2413 -7.2879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1755000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1755000 WRITING COORDINATES TO RESTART FILE AT STEP 1755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1756000 174.674 58.3786 58.6462 58.3806 139.044 83.5044 58.6468 83.505 129.104 GPRESSURE: 1756000 201.366 81.3697 28.7191 79.6124 159.501 21.9342 11.3886 87.0495 173.541 PRESSAVG: 1756000 -5.85344 -16.3447 18.7376 -16.3447 37.396 17.4772 18.7376 17.4772 -30.2631 GPRESSAVG: 1756000 -5.71775 -16.4766 19.1963 -15.8867 36.9286 17.7172 18.329 17.4765 -29.9633 TIMING: 1756000 CPU: 4617.76, 0.00302856/step Wall: 4617.76, 0.00302856/step, 6.9354 hours remaining, 210.296875 MB of memory in use. ENERGY: 1756000 654.8528 1906.1121 1855.0701 109.9422 -213160.2194 18353.8571 0.0000 0.0000 34744.9876 -155535.3973 300.7900 -190280.3849 -155451.7746 299.5722 147.6073 178.1359 560402.2805 0.4265 0.4158 LDB: ============= START OF LOAD BALANCING ============== 4621.9 LDB: ============== END OF LOAD BALANCING =============== 4621.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4621.9 LDB: ============= START OF LOAD BALANCING ============== 4622.17 LDB: Largest compute 5796 load 0.027117 is 22.6% of average load 0.120108 LDB: Average compute 0.001368 is 1.1% of average load 0.120108 LDB: TIME 4622.17 LOAD: AVG 0.120108 MAX 0.169106 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 4622.17 LOAD: AVG 0.120108 MAX 0.169106 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: TIME 4622.17 LOAD: AVG 0.120108 MAX 0.169106 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: ============== END OF LOAD BALANCING =============== 4622.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4622.18 PRESSURE: 1757000 -349.303 -19.813 -26.9561 -19.813 222.993 -9.35009 -26.9559 -9.35167 -130.104 GPRESSURE: 1757000 -316.126 -29.16 7.18151 -59.5297 215.688 14.5178 -143.339 -28.758 -51.0257 PRESSAVG: 1757000 -11.6152 -6.36929 12.2496 -6.36931 -6.41903 -11.7631 12.2496 -11.7631 23.2803 GPRESSAVG: 1757000 -11.7549 -6.43752 11.8434 -6.91697 -6.26152 -12.0051 12.437 -11.4546 23.0466 TIMING: 1757000 CPU: 4620.37, 0.00261355/step Wall: 4620.37, 0.00261355/step, 5.98431 hours remaining, 209.402344 MB of memory in use. ENERGY: 1757000 698.8299 1864.0911 1852.9856 105.2366 -212785.9812 18101.6656 0.0000 0.0000 34631.8033 -155531.3691 299.8102 -190163.1724 -155438.9684 300.2403 -85.4709 -50.4879 560525.3664 1.7487 1.6767 PRESSURE: 1758000 -77.4232 -83.9022 -67.4778 -83.901 -165.498 21.4759 -67.4785 21.4756 84.0622 GPRESSURE: 1758000 -19.0054 -112.75 -116.906 -99.0738 -150.639 -23.8382 -42.6053 6.69412 110.759 PRESSAVG: 1758000 -0.932041 -2.9464 15.4075 -2.9464 6.93732 24.9391 15.4075 24.9391 -0.123338 GPRESSAVG: 1758000 -0.645233 -3.0124 15.6039 -2.67074 7.08871 24.7086 15.3864 24.54 -0.33239 TIMING: 1758000 CPU: 4622.98, 0.00260703/step Wall: 4622.98, 0.00260703/step, 5.96866 hours remaining, 209.605469 MB of memory in use. ENERGY: 1758000 621.8700 1903.8160 1825.3576 101.8229 -213020.0018 18137.7301 0.0000 0.0000 34626.2533 -155803.1519 299.7621 -190429.4052 -155706.3800 299.3686 -52.9529 -19.6285 561158.6522 1.9606 2.0370 PRESSURE: 1759000 -149.658 -49.1866 4.66153 -49.1865 -377.141 8.82756 4.66236 8.82783 19.7336 GPRESSURE: 1759000 -130.303 -16.3558 27.9847 -74.1539 -288.051 -62.2001 33.7083 -20.6156 15.7571 PRESSAVG: 1759000 9.91129 -9.94045 16.1114 -9.94046 -28.4608 -24.4576 16.1114 -24.4576 22.8029 GPRESSAVG: 1759000 9.49059 -10.3198 16.2199 -9.92815 -28.2984 -24.668 15.8169 -23.9341 23.149 TIMING: 1759000 CPU: 4625.58, 0.00260165/step Wall: 4625.58, 0.00260165/step, 5.95562 hours remaining, 209.605469 MB of memory in use. ENERGY: 1759000 663.0405 1924.4776 1827.8382 111.3767 -213183.3697 18058.8228 0.0000 0.0000 34327.2132 -156270.6007 297.1733 -190597.8139 -156184.3346 298.1325 -169.0218 -134.1988 562310.0301 1.4178 1.4471 PRESSURE: 1760000 -229.714 -53.5935 -2.32871 -53.5935 -27.879 138.865 -2.3299 138.864 -15.4969 GPRESSURE: 1760000 -204.735 -55.5824 44.995 -2.98727 5.72372 92.0781 -33.818 108.382 8.7213 PRESSAVG: 1760000 -10.3897 2.46854 -1.55767 2.46857 -32.9086 -0.759402 -1.55765 -0.759398 51.847 GPRESSAVG: 1760000 -9.97744 2.84563 -1.53659 2.37935 -33.2686 -0.638001 -1.3875 -0.97153 51.7496 TIMING: 1760000 CPU: 4628.19, 0.0026019/step Wall: 4628.19, 0.0026019/step, 5.95547 hours remaining, 209.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760000 631.7192 1903.8108 1855.1897 109.3713 -212839.5938 17890.1618 0.0000 0.0000 34489.7850 -155959.5561 298.5807 -190449.3410 -155858.7734 298.2279 -91.0301 -63.4301 561758.5302 2.8495 2.8345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1760000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1760000 WRITING COORDINATES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4632.41 LDB: ============== END OF LOAD BALANCING =============== 4632.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4632.42 LDB: ============= START OF LOAD BALANCING ============== 4632.68 LDB: Largest compute 5796 load 0.025189 is 21.0% of average load 0.120116 LDB: Average compute 0.001370 is 1.1% of average load 0.120116 LDB: TIME 4632.68 LOAD: AVG 0.120116 MAX 0.168981 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.918 MB LDB: TIME 4632.68 LOAD: AVG 0.120116 MAX 0.168981 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: TIME 4632.68 LOAD: AVG 0.120116 MAX 0.168981 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4632.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4632.69 PRESSURE: 1761000 -237.208 -159.748 47.8387 -159.748 -42.3288 86.9053 47.8384 86.9062 51.6474 GPRESSURE: 1761000 -179.757 -238.955 86.0261 -86.7691 29.597 60.9054 90.1389 77.1937 25.8641 PRESSAVG: 1761000 -6.88689 -30.3862 -5.56461 -30.3862 29.6836 -7.01446 -5.56464 -7.01439 -4.13746 GPRESSAVG: 1761000 -7.08755 -30.6424 -5.87543 -30.5576 29.863 -7.10176 -5.44464 -6.5244 -4.23633 TIMING: 1761000 CPU: 4630.88, 0.00269621/step Wall: 4630.88, 0.00269621/step, 6.17059 hours remaining, 210.171875 MB of memory in use. ENERGY: 1761000 680.5149 1920.1467 1873.0561 106.2811 -212869.7765 18025.2917 0.0000 0.0000 34436.4106 -155828.0754 298.1187 -190264.4860 -155737.5534 299.1498 -75.9632 -41.4321 561260.3575 6.2198 6.1797 PRESSURE: 1762000 -101.415 43.4459 144.788 43.4453 -189.33 33.3645 144.788 33.3648 -245.254 GPRESSURE: 1762000 -20.6893 63.0751 132.817 29.1818 -162.685 -26.6609 -15.7608 38.1915 -254.408 PRESSAVG: 1762000 -12.3299 -27.1466 5.27807 -27.1466 15.8317 -2.37493 5.27808 -2.37498 -9.89292 GPRESSAVG: 1762000 -12.3058 -26.7823 5.73557 -27.267 15.8132 -1.92546 4.90551 -2.8156 -10.0144 TIMING: 1762000 CPU: 4633.48, 0.00259913/step Wall: 4633.48, 0.00259913/step, 5.94769 hours remaining, 210.171875 MB of memory in use. ENERGY: 1762000 660.5406 1955.5973 1843.9758 108.6476 -212565.0448 17858.1087 0.0000 0.0000 34522.2961 -155615.8786 298.8622 -190138.1748 -155519.9147 299.1268 -178.6666 -145.9275 562047.5085 -2.1304 -2.1690 PRESSURE: 1763000 83.4664 49.9456 -45.613 49.9461 54.6374 -90.8278 -45.6133 -90.8273 73.6435 GPRESSURE: 1763000 127.933 157.14 -62.1498 80.1938 114.654 -81.2001 -27.2985 -103.569 67.3659 PRESSAVG: 1763000 -10.2234 -9.87155 -6.01383 -9.87153 17.608 7.15703 -6.01384 7.15702 -8.74805 GPRESSAVG: 1763000 -10.2546 -9.63368 -6.06943 -10.176 17.5661 6.96758 -5.94175 7.47671 -8.70582 TIMING: 1763000 CPU: 4636.08, 0.00260247/step Wall: 4636.08, 0.00260247/step, 5.9546 hours remaining, 210.171875 MB of memory in use. ENERGY: 1763000 586.9851 1877.8593 1863.5571 116.6711 -213044.5797 18225.1823 0.0000 0.0000 34572.7743 -155801.5505 299.2992 -190374.3248 -155703.2946 299.0340 70.5824 103.3173 562739.1607 -0.4545 -0.4648 PRESSURE: 1764000 134.92 -170.811 9.60717 -170.81 23.8696 52.6909 9.60785 52.6906 -142.085 GPRESSURE: 1764000 174.576 -187.205 74.5296 -165.471 84.3278 54.1648 33.8774 99.6411 -147.184 PRESSAVG: 1764000 5.02103 2.61948 36.886 2.61948 -13.9514 15.7527 36.886 15.7526 20.156 GPRESSAVG: 1764000 4.83356 1.92879 36.7036 2.94947 -13.6984 15.9185 37.4816 15.8401 20.0571 TIMING: 1764000 CPU: 4638.69, 0.00260312/step Wall: 4638.69, 0.00260312/step, 5.95535 hours remaining, 210.171875 MB of memory in use. ENERGY: 1764000 665.7060 1857.4038 1841.5981 110.6343 -213132.7342 18141.8714 0.0000 0.0000 34560.2648 -155955.2559 299.1909 -190515.5207 -155857.8420 299.0965 5.5681 37.2398 561350.6566 3.7419 3.7307 LDB: ============= START OF LOAD BALANCING ============== 4642.83 LDB: ============== END OF LOAD BALANCING =============== 4642.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4642.83 LDB: ============= START OF LOAD BALANCING ============== 4643.09 LDB: Largest compute 5796 load 0.025130 is 20.9% of average load 0.120145 LDB: Average compute 0.001361 is 1.1% of average load 0.120145 LDB: TIME 4643.09 LOAD: AVG 0.120145 MAX 0.166975 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.109 MB LDB: TIME 4643.09 LOAD: AVG 0.120145 MAX 0.166975 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: TIME 4643.09 LOAD: AVG 0.120145 MAX 0.166975 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: ============== END OF LOAD BALANCING =============== 4643.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4643.1 PRESSURE: 1765000 75.9239 -9.8421 91.8728 -9.84241 169.243 131.417 91.8725 131.418 133.445 GPRESSURE: 1765000 115.185 13.1208 142.833 -115.605 166.289 68.8842 57.7428 179.632 197.44 PRESSAVG: 1765000 17.4579 -26.2121 11.6783 -26.2122 3.96069 -16.0315 11.6783 -16.0315 -18.8139 GPRESSAVG: 1765000 17.9195 -25.8965 11.6361 -26.4012 3.61267 -15.7121 11.3034 -16.5684 -18.5001 TIMING: 1765000 CPU: 4641.3, 0.00261167/step Wall: 4641.3, 0.00261167/step, 5.97419 hours remaining, 208.429688 MB of memory in use. ENERGY: 1765000 639.7463 1904.7681 1878.1995 117.8593 -213447.8381 18572.3451 0.0000 0.0000 34477.0059 -155857.9140 298.4701 -190334.9199 -155759.4204 298.7168 126.2039 159.6381 560777.2121 0.8682 1.0107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1765000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1765000 WRITING COORDINATES TO RESTART FILE AT STEP 1765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1766000 34.9004 16.6552 90.0529 16.6544 -132.135 -47.4708 90.0521 -47.4713 114.478 GPRESSURE: 1766000 67.4898 30.3875 5.93351 -32.7447 -89.4023 -96.6331 113.537 25.3941 147.282 PRESSAVG: 1766000 -21.5784 -8.09821 -1.77222 -8.09823 -12.3413 -6.19259 -1.77229 -6.19259 44.551 GPRESSAVG: 1766000 -21.8359 -7.85612 -1.71464 -8.08449 -12.1767 -6.50588 -1.43737 -6.07933 44.8623 TIMING: 1766000 CPU: 4644.2, 0.00289762/step Wall: 4644.2, 0.00289762/step, 6.62749 hours remaining, 208.632812 MB of memory in use. ENERGY: 1766000 640.4405 1846.1884 1867.4592 90.3968 -212821.4972 17996.6912 0.0000 0.0000 34476.1355 -155904.1857 298.4626 -190380.3211 -155810.2854 298.6763 5.7478 41.7899 562127.1378 3.5437 3.6166 PRESSURE: 1767000 -43.3009 31.6154 205.128 31.6157 94.4821 28.507 205.128 28.5067 48.8306 GPRESSURE: 1767000 50.3379 160.066 209.558 -5.93824 119.832 -2.73583 199.981 96.6074 44.6274 PRESSAVG: 1767000 -10.8465 -3.79506 -5.48964 -3.79505 56.981 -17.8299 -5.48963 -17.83 -21.7354 GPRESSAVG: 1767000 -10.7171 -4.14269 -5.56429 -3.51498 57.0247 -18.191 -5.83998 -17.9833 -22.0392 TIMING: 1767000 CPU: 4646.8, 0.00260889/step Wall: 4646.8, 0.00260889/step, 5.9664 hours remaining, 208.632812 MB of memory in use. ENERGY: 1767000 643.8170 1838.9420 1846.1197 106.0470 -213003.8213 18300.0607 0.0000 0.0000 34440.8101 -155828.0247 298.1567 -190268.8349 -155730.1314 299.2700 33.3373 71.5991 560165.6030 8.1331 8.0895 PRESSURE: 1768000 -90.5231 -78.4638 124.417 -78.4643 -67.9974 -99.4748 124.416 -99.4749 -67.6307 GPRESSURE: 1768000 -57.539 -115.567 49.5242 -114.291 -72.5894 -98.4536 175.815 -168.488 11.0879 PRESSAVG: 1768000 19.658 -27.6161 25.4768 -27.6161 -7.64327 -6.53419 25.4768 -6.53411 -16.4992 GPRESSAVG: 1768000 19.5065 -27.7407 25.5139 -27.3875 -7.83695 -6.10931 25.6642 -7.25119 -16.4189 TIMING: 1768000 CPU: 4649.41, 0.00260416/step Wall: 4649.41, 0.00260416/step, 5.95484 hours remaining, 208.632812 MB of memory in use. ENERGY: 1768000 651.0242 1907.0662 1859.3265 110.1826 -213238.9839 18263.2369 0.0000 0.0000 34526.6104 -155921.5370 298.8995 -190448.1474 -155827.8374 299.2204 -75.3837 -39.6802 563207.3027 -1.4948 -1.5831 LDB: ============= START OF LOAD BALANCING ============== 4653.55 LDB: ============== END OF LOAD BALANCING =============== 4653.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4653.55 LDB: ============= START OF LOAD BALANCING ============== 4653.82 LDB: Largest compute 5796 load 0.025260 is 21.0% of average load 0.120200 LDB: Average compute 0.001363 is 1.1% of average load 0.120200 LDB: TIME 4653.82 LOAD: AVG 0.1202 MAX 0.170646 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.973 MB LDB: TIME 4653.82 LOAD: AVG 0.1202 MAX 0.170646 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 4653.82 LOAD: AVG 0.1202 MAX 0.170646 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4653.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4653.83 PRESSURE: 1769000 10.9689 90.5803 -72.9134 90.5812 -333.041 -61.7358 -72.9151 -61.7328 12.8735 GPRESSURE: 1769000 46.0636 191.969 -72.5745 65.7723 -249.875 -66.8568 -106.016 -68.36 1.53146 PRESSAVG: 1769000 6.47251 -5.65963 -1.27395 -5.65961 18.2443 -20.5881 -1.27393 -20.588 -25.3819 GPRESSAVG: 1769000 6.46594 -5.81754 -1.23298 -5.90345 18.196 -20.9542 -1.2477 -20.2472 -25.364 TIMING: 1769000 CPU: 4652.03, 0.00261962/step Wall: 4652.03, 0.00261962/step, 5.98947 hours remaining, 208.632812 MB of memory in use. ENERGY: 1769000 642.2101 1856.0041 1811.4608 105.1753 -212593.7232 17959.0088 0.0000 0.0000 34510.8431 -155709.0210 298.7630 -190219.8640 -155618.2185 298.8661 -103.0663 -67.4265 562423.3025 -0.2217 -0.2340 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1770000 WRITING COORDINATES TO RESTART FILE AT STEP 1770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1770000 -42.4134 60.3363 89.1766 60.3371 -9.49983 -192.013 89.1765 -192.012 -107.457 GPRESSURE: 1770000 9.63823 140.106 65.9498 -32.8519 16.0628 -170.839 144.569 -192.83 -73.2677 PRESSAVG: 1770000 -10.1102 -10.1281 0.896197 -10.128 -2.62058 -0.148829 0.896171 -0.148792 4.42306 GPRESSAVG: 1770000 -10.1331 -10.3099 1.15859 -10.2395 -2.65017 -0.20663 1.10397 -0.258466 4.58213 TIMING: 1770000 CPU: 4654.66, 0.00263063/step Wall: 4654.66, 0.00263063/step, 6.01391 hours remaining, 208.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770000 615.5988 1865.6692 1833.7136 102.2191 -212516.3482 18046.4274 0.0000 0.0000 34754.5639 -155298.1563 300.8729 -190052.7202 -155208.2882 299.5977 -53.1233 -15.8556 562802.0522 -2.7692 -2.7337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1770000 WRITING VELOCITIES TO RESTART FILE AT STEP 1770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1771000 -92.9963 -52.1422 -89.777 -52.1421 -261.728 -162.909 -89.7757 -162.908 -100.62 GPRESSURE: 1771000 -52.5322 -35.0458 -110.437 -26.3548 -219.901 -190.833 -37.0958 -190.803 -87.1544 PRESSAVG: 1771000 18.5402 -0.968754 -30.0137 -0.968788 20.0944 -21.2368 -30.0137 -21.2368 -2.08057 GPRESSAVG: 1771000 18.4075 -0.519689 -29.8107 -1.02313 19.9356 -21.0295 -30.1693 -21.3565 -1.84712 TIMING: 1771000 CPU: 4657.28, 0.00262296/step Wall: 4657.28, 0.00262296/step, 5.99565 hours remaining, 208.632812 MB of memory in use. ENERGY: 1771000 611.0101 1865.7272 1838.2306 101.3704 -212214.8227 17742.9435 0.0000 0.0000 34578.3236 -155477.2172 299.3472 -190055.5408 -155378.5629 300.0918 -151.7814 -119.8626 564169.8723 12.1847 12.1653 PRESSURE: 1772000 -92.4398 40.4288 61.9246 40.4303 -124.4 72.5722 61.9255 72.5724 -174.511 GPRESSURE: 1772000 -38.3601 6.90027 35.8337 31.5664 -137.619 96.7838 106.762 28.1866 -133.982 PRESSAVG: 1772000 -32.1584 -29.0716 -11.264 -29.0716 30.9161 -11.1894 -11.2639 -11.1894 -7.47792 GPRESSAVG: 1772000 -32.2743 -28.9289 -11.608 -28.8724 31.1944 -11.447 -11.2901 -11.0428 -7.80004 TIMING: 1772000 CPU: 4659.89, 0.00260738/step Wall: 4659.89, 0.00260738/step, 5.95931 hours remaining, 208.632812 MB of memory in use. ENERGY: 1772000 643.7688 1901.0784 1858.1459 103.7097 -212481.2745 18181.7664 0.0000 0.0000 34517.2844 -155275.5209 298.8188 -189792.8054 -155193.9530 299.9578 -130.4502 -103.3205 564469.6147 -2.9067 -2.9600 LDB: ============= START OF LOAD BALANCING ============== 4664.03 LDB: ============== END OF LOAD BALANCING =============== 4664.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4664.04 LDB: ============= START OF LOAD BALANCING ============== 4664.3 LDB: Largest compute 5796 load 0.025756 is 21.4% of average load 0.120124 LDB: Average compute 0.001369 is 1.1% of average load 0.120124 LDB: TIME 4664.3 LOAD: AVG 0.120124 MAX 0.172182 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 4664.3 LOAD: AVG 0.120124 MAX 0.172182 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: TIME 4664.3 LOAD: AVG 0.120124 MAX 0.172182 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: ============== END OF LOAD BALANCING =============== 4664.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4664.31 PRESSURE: 1773000 -131.739 109.534 124.41 109.534 -290.571 68.7468 124.411 68.7463 -125.176 GPRESSURE: 1773000 -69.9967 116.925 69.9947 111.672 -255.1 3.21355 146.089 152.617 -121.522 PRESSAVG: 1773000 1.15555 -13.6343 -2.20304 -13.6343 7.14152 3.70743 -2.20305 3.70742 14.2615 GPRESSAVG: 1773000 1.06398 -13.8144 -2.28185 -13.939 7.03253 4.00796 -1.98361 4.19096 14.5912 TIMING: 1773000 CPU: 4662.51, 0.00261932/step Wall: 4662.51, 0.00261932/step, 5.98588 hours remaining, 211.253906 MB of memory in use. ENERGY: 1773000 663.0152 1850.2728 1859.6467 111.5744 -212430.2445 17886.9012 0.0000 0.0000 34442.1700 -155616.6643 298.1685 -190058.8343 -155522.9360 300.0204 -182.4953 -148.8729 563946.4551 7.5195 7.5626 PRESSURE: 1774000 259.208 -31.0862 28.9153 -31.0853 -61.8242 10.3337 28.915 10.3342 164.867 GPRESSURE: 1774000 313.532 -58.1819 59.7354 -5.13627 -17.2833 47.9192 -21.5548 5.20028 148.776 PRESSAVG: 1774000 18.1567 -2.54146 -25.8099 -2.54145 2.22985 6.33805 -25.8099 6.33804 -8.47757 GPRESSAVG: 1774000 18.4609 -2.55019 -25.4407 -1.88391 2.23212 5.94247 -25.7736 5.78761 -8.60176 TIMING: 1774000 CPU: 4665.11, 0.002601/step Wall: 4665.11, 0.002601/step, 5.94329 hours remaining, 211.453125 MB of memory in use. ENERGY: 1774000 652.7245 1929.3468 1847.3756 102.8366 -213178.9620 18394.8396 0.0000 0.0000 34483.7923 -155768.0466 298.5288 -190251.8389 -155681.5054 298.7930 120.7501 148.3416 561363.5892 3.9696 4.0304 PRESSURE: 1775000 147.963 16.492 64.6685 16.492 160.516 17.9745 64.6677 17.9741 182.152 GPRESSURE: 1775000 118.643 24.5545 119.654 -31.1186 227.43 52.0449 28.9568 3.80088 224.059 PRESSAVG: 1775000 1.11166 3.39872 21.3607 3.39873 42.4466 -8.68599 21.3607 -8.68599 -22.0606 GPRESSAVG: 1775000 0.95066 3.00783 20.6684 3.54848 42.5172 -9.17366 21.3108 -8.27947 -21.9326 TIMING: 1775000 CPU: 4667.72, 0.00260808/step Wall: 4667.72, 0.00260808/step, 5.95874 hours remaining, 211.453125 MB of memory in use. ENERGY: 1775000 627.8296 1891.7485 1855.4221 107.5646 -213566.4338 18539.2471 0.0000 0.0000 34394.7877 -156149.8343 297.7583 -190544.6219 -156058.1491 298.5652 163.5437 190.0443 561276.8311 7.1659 7.1784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1775000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1775000 WRITING COORDINATES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1776000 -323.561 132.393 -9.02046 132.393 -410.579 89.7777 -9.02064 89.7779 -55.9984 GPRESSURE: 1776000 -282.383 109.375 -67.6129 142.553 -358.987 105.289 131.72 103.77 -45.9914 PRESSAVG: 1776000 11.8321 25.7437 -3.02602 25.7437 -13.9625 7.18367 -3.02596 7.18363 10.1803 GPRESSAVG: 1776000 12.0975 26.3404 -2.19987 24.955 -14.0492 7.42794 -2.89918 7.43568 10.1848 TIMING: 1776000 CPU: 4670.35, 0.00262835/step Wall: 4670.35, 0.00262835/step, 6.00432 hours remaining, 211.578125 MB of memory in use. ENERGY: 1776000 640.5413 1864.1040 1875.0349 104.7845 -212742.9078 17899.4693 0.0000 0.0000 34243.3458 -156115.6280 296.4473 -190358.9738 -156021.3370 298.5493 -263.3795 -229.1205 562454.7516 2.6833 2.7444 LDB: ============= START OF LOAD BALANCING ============== 4674.49 LDB: ============== END OF LOAD BALANCING =============== 4674.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4674.49 LDB: ============= START OF LOAD BALANCING ============== 4674.76 LDB: Largest compute 5796 load 0.025171 is 20.9% of average load 0.120208 LDB: Average compute 0.001367 is 1.1% of average load 0.120208 LDB: TIME 4674.76 LOAD: AVG 0.120208 MAX 0.173683 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 4674.76 LOAD: AVG 0.120208 MAX 0.173683 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: TIME 4674.76 LOAD: AVG 0.120208 MAX 0.173683 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4674.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4674.77 PRESSURE: 1777000 -205.942 9.49733 -61.4608 9.49804 -8.60825 53.7703 -61.4603 53.7693 -96.9156 GPRESSURE: 1777000 -154.467 -87.3861 -36.5338 -8.34161 51.5936 58.5739 -67.3829 29.8837 -93.1171 PRESSAVG: 1777000 -7.05369 -32.9717 25.0413 -32.9717 14.4035 6.60925 25.0413 6.60931 14.4762 GPRESSAVG: 1777000 -7.16543 -33.0181 24.6022 -32.162 14.5568 6.97081 24.3395 6.1438 14.6146 TIMING: 1777000 CPU: 4672.97, 0.00262337/step Wall: 4672.97, 0.00262337/step, 5.99221 hours remaining, 208.695312 MB of memory in use. ENERGY: 1777000 645.1897 1896.7884 1846.3770 107.4295 -212856.5919 18007.1611 0.0000 0.0000 34366.6170 -155987.0291 297.5144 -190353.6461 -155891.7940 298.5756 -103.8218 -65.3303 562429.5176 7.2753 7.3353 PRESSURE: 1778000 55.1838 24.697 17.7456 24.6974 56.767 139.175 17.7445 139.176 125.35 GPRESSURE: 1778000 155.974 35.1179 -192.941 26.8049 10.1002 189.253 62.6182 142.958 159.742 PRESSAVG: 1778000 -38.366 15.8565 -1.94799 15.8565 21.8774 32.5398 -1.948 32.5398 37.7203 GPRESSAVG: 1778000 -38.6011 15.7117 -2.16998 15.8365 21.8282 31.8905 -1.68421 33.0735 37.7495 TIMING: 1778000 CPU: 4675.57, 0.00260483/step Wall: 4675.57, 0.00260483/step, 5.94914 hours remaining, 208.695312 MB of memory in use. ENERGY: 1778000 653.8551 1895.6693 1842.0407 97.8828 -213085.4711 18223.0854 0.0000 0.0000 34623.9090 -155749.0289 299.7418 -190372.9378 -155651.6989 299.2322 79.1004 108.6053 562151.3598 7.0772 6.9922 PRESSURE: 1779000 493.348 15.3927 106.908 15.392 308.294 49.5184 106.908 49.5184 346.191 GPRESSURE: 1779000 528.024 79.4655 128.935 -55.1114 345.943 55.3497 166.795 88.3061 370.273 PRESSAVG: 1779000 21.5843 -18.8286 16.6951 -18.8286 -43.607 0.187786 16.6951 0.187816 10.0381 GPRESSAVG: 1779000 21.7124 -18.4385 16.5722 -18.9704 -43.6061 0.548331 16.5673 -0.065852 9.96606 TIMING: 1779000 CPU: 4678.18, 0.00260115/step Wall: 4678.18, 0.00260115/step, 5.94002 hours remaining, 208.695312 MB of memory in use. ENERGY: 1779000 659.7029 1921.8362 1895.9379 112.9611 -213977.1190 18793.0466 0.0000 0.0000 34664.3383 -155929.2961 300.0918 -190593.6343 -155834.4009 298.4376 382.6111 414.7465 559973.8863 -3.9949 -3.9759 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1780000 WRITING COORDINATES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1780000 92.7679 -128.22 37.7808 -128.22 170.579 64.314 37.7794 64.3147 -91.7624 GPRESSURE: 1780000 133.556 -156.961 41.573 -161.863 139.217 127.832 -29.5933 66.575 5.93703 PRESSAVG: 1780000 30.7477 -12.121 32.8246 -12.121 18.5049 6.84166 32.8246 6.84165 -27.3252 GPRESSAVG: 1780000 30.6131 -12.5261 32.5542 -11.9032 18.4933 6.94263 32.8286 7.04996 -27.1878 TIMING: 1780000 CPU: 4680.96, 0.00278032/step Wall: 4680.96, 0.00278032/step, 6.34841 hours remaining, 208.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780000 624.5332 1908.8403 1838.6030 109.8271 -213308.7946 18447.3122 0.0000 0.0000 34910.5914 -155469.0875 302.2237 -190379.6789 -155374.5481 298.9390 57.1947 92.9034 562441.8384 7.3091 7.3062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1780000 LDB: ============= START OF LOAD BALANCING ============== 4685.14 LDB: ============== END OF LOAD BALANCING =============== 4685.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4685.14 LDB: ============= START OF LOAD BALANCING ============== 4685.4 LDB: Largest compute 5796 load 0.026083 is 21.7% of average load 0.120191 LDB: Average compute 0.001364 is 1.1% of average load 0.120191 LDB: TIME 4685.41 LOAD: AVG 0.120191 MAX 0.173989 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.914 MB LDB: TIME 4685.41 LOAD: AVG 0.120191 MAX 0.173989 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: TIME 4685.41 LOAD: AVG 0.120191 MAX 0.173989 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: ============== END OF LOAD BALANCING =============== 4685.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4685.41 PRESSURE: 1781000 28.1558 42.8781 92.0436 42.8763 -297.287 7.98945 92.0437 7.98864 -259.406 GPRESSURE: 1781000 13.805 19.083 132.707 55.3108 -219.466 59.0121 -13.9773 15.2356 -219.658 PRESSAVG: 1781000 -9.63055 -6.43318 -19.8205 -6.43314 -0.303646 35.0363 -19.8205 35.0363 18.8601 GPRESSAVG: 1781000 -9.58697 -6.09486 -19.662 -6.91761 -0.44656 34.9201 -19.87 34.8624 18.8958 TIMING: 1781000 CPU: 4683.62, 0.00266034/step Wall: 4683.62, 0.00266034/step, 6.0737 hours remaining, 208.890625 MB of memory in use. ENERGY: 1781000 638.9427 1841.8881 1844.3217 93.3794 -212753.0983 17989.4995 0.0000 0.0000 34307.4383 -156037.6287 297.0021 -190345.0670 -155949.4987 299.2962 -176.1790 -141.7729 564260.3903 2.9753 2.9541 PRESSURE: 1782000 22.3354 14.3357 -199.878 14.3359 214.038 28.4355 -199.879 28.4351 10.3008 GPRESSURE: 1782000 30.0568 -27.3313 -170.903 42.1719 280.273 54.2683 -212.794 37.434 38.063 PRESSAVG: 1782000 14.8341 -27.2448 30.1523 -27.2448 -41.819 -2.3335 30.1524 -2.3335 18.5643 GPRESSAVG: 1782000 14.8902 -27.4362 30.1019 -26.828 -41.8378 -2.33621 30.187 -2.40373 18.4899 TIMING: 1782000 CPU: 4686.22, 0.00260921/step Wall: 4686.22, 0.00260921/step, 5.95624 hours remaining, 208.890625 MB of memory in use. ENERGY: 1782000 639.0572 1846.4630 1829.5630 94.8336 -213175.7920 18399.8963 0.0000 0.0000 34592.1931 -155773.7858 299.4673 -190365.9789 -155676.0031 298.4625 82.2246 116.1309 563368.2837 -2.8069 -2.8192 PRESSURE: 1783000 -185.35 -30.3671 -66.8151 -30.3673 -1.33009 28.7129 -66.8158 28.7115 -161.978 GPRESSURE: 1783000 -192.061 -70.7166 -109.043 -0.374972 -1.42604 48.729 -45.1328 -6.23998 -74.0368 PRESSAVG: 1783000 25.454 -23.5202 -3.99995 -23.5202 -2.01613 -14.0681 -3.99991 -14.0681 -14.1984 GPRESSAVG: 1783000 25.4159 -23.216 -3.90398 -23.8921 -1.89102 -14.1594 -4.18944 -13.7225 -14.5012 TIMING: 1783000 CPU: 4688.83, 0.00260221/step Wall: 4688.83, 0.00260221/step, 5.93955 hours remaining, 208.890625 MB of memory in use. ENERGY: 1783000 642.9743 1858.1074 1840.6545 107.7367 -213437.5071 18354.6423 0.0000 0.0000 34563.2962 -156070.0958 299.2171 -190633.3920 -155973.7808 298.0296 -116.2195 -89.1746 562946.6351 3.0798 3.0079 PRESSURE: 1784000 -74.5599 152.74 226.592 152.739 -161.424 74.328 226.592 74.3275 -88.6836 GPRESSURE: 1784000 -94.8458 182.18 243.225 78.4733 -37.5293 43.2272 193.33 40.8084 -86.9385 PRESSAVG: 1784000 33.6819 -5.97615 -23.9941 -5.97613 16.587 8.45335 -23.9941 8.45334 -34.6365 GPRESSAVG: 1784000 33.5857 -6.2402 -24.0012 -5.70122 16.5921 8.0049 -23.7155 8.284 -34.4719 TIMING: 1784000 CPU: 4691.43, 0.00260154/step Wall: 4691.43, 0.00260154/step, 5.9373 hours remaining, 208.890625 MB of memory in use. ENERGY: 1784000 628.3462 1888.7393 1834.6835 108.7069 -213134.4892 18100.0574 0.0000 0.0000 34384.2080 -156189.7479 297.6667 -190573.9558 -156098.9763 298.2512 -108.2226 -73.1045 561095.3021 5.2108 5.2353 LDB: ============= START OF LOAD BALANCING ============== 4695.58 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4695.58 LDB: =============== DONE WITH MIGRATION ================ 4695.58 LDB: ============= START OF LOAD BALANCING ============== 4695.84 LDB: Largest compute 5796 load 0.024633 is 20.5% of average load 0.120172 LDB: Average compute 0.001363 is 1.1% of average load 0.120172 LDB: TIME 4695.84 LOAD: AVG 0.120172 MAX 0.172138 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.59 MB LDB: TIME 4695.84 LOAD: AVG 0.120172 MAX 0.172138 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: TIME 4695.84 LOAD: AVG 0.120172 MAX 0.172138 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4695.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4695.85 PRESSURE: 1785000 217.317 -152.998 -44.694 -152.999 -42.2053 86.7392 -44.6944 86.7385 142.678 GPRESSURE: 1785000 219.321 -123.72 -5.04255 -114.428 -3.73389 146.229 -83.0717 36.9236 196.925 PRESSAVG: 1785000 -7.08642 2.52701 3.39622 2.52701 8.45618 6.66896 3.39624 6.66897 17.3531 GPRESSAVG: 1785000 -7.01389 2.33114 3.41101 2.18406 8.24902 7.09838 3.32412 6.4141 17.6939 TIMING: 1785000 CPU: 4694.05, 0.00262515/step Wall: 4694.05, 0.00262515/step, 5.99046 hours remaining, 211.500000 MB of memory in use. ENERGY: 1785000 615.2901 1867.1121 1882.7601 111.4409 -213430.7695 18390.6797 0.0000 0.0000 34789.3656 -155774.1209 301.1742 -190563.4865 -155673.3483 298.6772 105.9298 137.5038 562040.6842 6.2409 6.3097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1785000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1785000 WRITING COORDINATES TO RESTART FILE AT STEP 1785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1786000 180.515 -176.633 -175.685 -176.632 -117.232 -108.229 -175.686 -108.228 -137.886 GPRESSURE: 1786000 196.694 -128.697 -180.461 -189.198 -62.6892 -146.944 -189.899 -26.7147 -102.656 PRESSAVG: 1786000 19.1758 -4.62386 -2.7319 -4.62386 9.80137 6.00973 -2.73189 6.00976 -17.0693 GPRESSAVG: 1786000 18.9654 -4.56639 -3.3754 -4.78774 9.98436 5.92195 -2.69549 6.33399 -17.2796 TIMING: 1786000 CPU: 4696.71, 0.00265512/step Wall: 4696.71, 0.00265512/step, 6.0581 hours remaining, 211.500000 MB of memory in use. ENERGY: 1786000 659.1168 1915.1502 1874.0985 109.0794 -213013.5130 18148.8707 0.0000 0.0000 34770.7509 -155536.4464 301.0131 -190307.1973 -155442.2693 299.2240 -24.8678 10.4497 561357.5354 3.9693 3.8900 PRESSURE: 1787000 -37.0583 30.2642 -79.5824 30.2639 172.126 -46.0468 -79.5834 -46.0477 -87.1412 GPRESSURE: 1787000 32.466 8.67855 -60.9008 22.3851 216.391 -80.4301 -41.5802 -40.6715 -96.6589 PRESSAVG: 1787000 2.21606 22.6661 3.90903 22.6661 3.23668 -20.3019 3.909 -20.3018 -12.2346 GPRESSAVG: 1787000 2.43191 23.3223 4.41622 22.544 3.53596 -20.4546 3.50912 -20.3861 -12.6172 TIMING: 1787000 CPU: 4699.33, 0.00261902/step Wall: 4699.33, 0.00261902/step, 5.97499 hours remaining, 211.500000 MB of memory in use. ENERGY: 1787000 651.7297 1877.5020 1848.8592 97.8647 -212559.8321 18108.7932 0.0000 0.0000 34337.3727 -155637.7106 297.2613 -189975.0834 -155539.5347 299.3214 15.9755 50.7326 562696.7530 -2.2606 -2.2165 PRESSURE: 1788000 155.45 -135.346 -69.7507 -135.346 -157.72 71.5935 -69.7506 71.5932 -56.7598 GPRESSURE: 1788000 181.131 -87.8444 -25.3115 -192.62 -148.408 129.98 -190.841 171.316 5.85105 PRESSAVG: 1788000 -18.5114 -44.1453 5.9073 -44.1453 14.4362 9.63815 5.90733 9.63821 10.1919 GPRESSAVG: 1788000 -18.4209 -44.7185 5.63466 -44.0247 14.247 9.97681 6.32793 9.24595 10.2488 TIMING: 1788000 CPU: 4701.97, 0.00263809/step Wall: 4701.97, 0.00263809/step, 6.01778 hours remaining, 211.500000 MB of memory in use. ENERGY: 1788000 630.7649 1898.1392 1842.8733 100.0692 -212890.7107 18143.8176 0.0000 0.0000 34857.5797 -155417.4667 301.7647 -190275.0464 -155320.7908 300.0930 -19.6765 12.8581 562485.3303 2.0389 2.0250 LDB: ============= START OF LOAD BALANCING ============== 4706.13 LDB: ============== END OF LOAD BALANCING =============== 4706.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4706.13 LDB: ============= START OF LOAD BALANCING ============== 4706.39 LDB: Largest compute 5795 load 0.025494 is 21.2% of average load 0.120123 LDB: Average compute 0.001363 is 1.1% of average load 0.120123 LDB: TIME 4706.4 LOAD: AVG 0.120123 MAX 0.171664 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.137 MB LDB: TIME 4706.4 LOAD: AVG 0.120123 MAX 0.171664 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 4706.4 LOAD: AVG 0.120123 MAX 0.171664 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4706.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4706.4 PRESSURE: 1789000 -337.499 130.393 -37.667 130.392 -5.06593 -54.378 -37.6667 -54.3772 54.8529 GPRESSURE: 1789000 -296.434 56.3942 -33.1598 167.654 43.1623 -27.8782 -42.5604 -26.5259 50.6933 PRESSAVG: 1789000 21.6784 4.49913 -13.6062 4.49915 -10.4373 -4.50218 -13.6062 -4.50217 -1.03128 GPRESSAVG: 1789000 21.5428 4.3655 -13.6029 4.47321 -10.5374 -4.72919 -13.9836 -4.03447 -0.921913 TIMING: 1789000 CPU: 4704.6, 0.00263544/step Wall: 4704.6, 0.00263544/step, 6.01099 hours remaining, 210.171875 MB of memory in use. ENERGY: 1789000 651.1220 1895.4563 1864.5989 113.5549 -212741.8614 18197.9549 0.0000 0.0000 34718.8286 -155300.3459 300.5636 -190019.1744 -155204.4289 300.7463 -95.9041 -67.5263 564873.2666 3.4033 3.3611 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1790000 WRITING COORDINATES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1790000 132.095 148.587 156.049 148.587 55.534 17.5608 156.049 17.5598 -124.51 GPRESSURE: 1790000 158.664 125.718 115.009 221.835 63.2108 63.3644 190.142 26.7562 -64.898 PRESSAVG: 1790000 -38.2015 26.6891 -13.3838 26.6891 33.1495 15.6226 -13.3838 15.6226 -5.23169 GPRESSAVG: 1790000 -38.284 27.029 -13.7247 26.2474 32.9987 16.0216 -13.2618 15.4518 -5.16392 TIMING: 1790000 CPU: 4707.23, 0.0026244/step Wall: 4707.23, 0.0026244/step, 5.9851 hours remaining, 210.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790000 629.6173 1869.0506 1861.0460 100.0315 -212746.1498 18241.5751 0.0000 0.0000 34703.1648 -155341.6646 300.4280 -190044.8294 -155250.4258 300.0865 21.0394 52.3255 564595.4742 -3.4279 -3.4831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1790000 PRESSURE: 1791000 -206.008 10.4793 76.6101 10.4799 83.0458 -129.878 76.6095 -129.878 274.501 GPRESSURE: 1791000 -150.651 -1.63556 105.752 -39.0928 123.411 -168.45 63.7214 -138.242 266.334 PRESSAVG: 1791000 -41.1539 -30.8737 -17.7148 -30.8737 21.275 3.0475 -17.7147 3.04753 3.01098 GPRESSAVG: 1791000 -40.8605 -30.5783 -17.4405 -30.7892 21.4011 2.98175 -18.1581 3.08155 2.84856 TIMING: 1791000 CPU: 4709.84, 0.00261641/step Wall: 4709.84, 0.00261641/step, 5.96615 hours remaining, 210.171875 MB of memory in use. ENERGY: 1791000 622.3586 1822.7248 1855.8004 118.6905 -213101.8509 18397.8044 0.0000 0.0000 34769.6798 -155514.7925 301.0038 -190284.4723 -155410.3572 299.9509 50.5129 79.6978 564468.1784 -5.6226 -5.5370 PRESSURE: 1792000 -25.2155 87.9171 133.096 87.9176 -185.262 -115.485 133.096 -115.485 -68.0085 GPRESSURE: 1792000 1.82511 89.9299 144.273 84.8061 -150.159 -97.8944 95.8718 -47.2132 -28.7608 PRESSAVG: 1792000 6.13539 -14.9668 10.6971 -14.9668 -19.7689 -6.54373 10.6971 -6.54369 2.8211 GPRESSAVG: 1792000 6.11303 -15.3569 10.3225 -14.6403 -19.5436 -6.13291 11.1936 -6.52672 2.86284 TIMING: 1792000 CPU: 4712.46, 0.00261794/step Wall: 4712.46, 0.00261794/step, 5.9689 hours remaining, 210.171875 MB of memory in use. ENERGY: 1792000 622.9277 1890.1519 1870.2301 121.9723 -212971.6294 18068.7567 0.0000 0.0000 34723.4102 -155674.1806 300.6032 -190397.5908 -155583.8086 299.3126 -92.8288 -59.0314 563591.9146 -3.6041 -3.5226 LDB: ============= START OF LOAD BALANCING ============== 4716.6 LDB: ============== END OF LOAD BALANCING =============== 4716.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4716.61 LDB: ============= START OF LOAD BALANCING ============== 4716.87 LDB: Largest compute 5795 load 0.024997 is 20.8% of average load 0.120127 LDB: Average compute 0.001366 is 1.1% of average load 0.120127 LDB: TIME 4716.87 LOAD: AVG 0.120127 MAX 0.16951 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.977 MB LDB: TIME 4716.87 LOAD: AVG 0.120127 MAX 0.16951 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.977 MB LDB: TIME 4716.87 LOAD: AVG 0.120127 MAX 0.16951 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.977 MB LDB: ============== END OF LOAD BALANCING =============== 4716.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4716.88 PRESSURE: 1793000 -235.12 64.3247 -31.6774 64.3245 102.356 -179.958 -31.6764 -179.958 -152.905 GPRESSURE: 1793000 -181.698 139.02 -95.2015 -27.7849 133.672 -247.489 -10.1817 -177.338 -132.454 PRESSAVG: 1793000 -11.0703 -13.1471 1.1863 -13.1471 -19.99 -10.6137 1.18626 -10.6137 25.0834 GPRESSAVG: 1793000 -10.8745 -12.7125 1.88423 -13.9361 -20.286 -10.7234 0.596948 -11.295 25.1953 TIMING: 1793000 CPU: 4715.07, 0.00261334/step Wall: 4715.07, 0.00261334/step, 5.95769 hours remaining, 209.464844 MB of memory in use. ENERGY: 1793000 636.7412 1861.2007 1847.3189 107.3035 -212779.2926 17946.6490 0.0000 0.0000 34620.3718 -155759.7074 299.7112 -190380.0792 -155667.0888 298.9123 -95.2227 -60.1600 563108.4814 -1.9923 -1.9884 PRESSURE: 1794000 -284.951 -53.5732 54.1719 -53.5732 -175.149 68.8249 54.1723 68.8229 -171.711 GPRESSURE: 1794000 -243.674 -83.7263 10.4131 -103.277 -147.918 115.969 -39.869 62.4939 -143.859 PRESSAVG: 1794000 18.9639 -32.7836 -11.4014 -32.7835 32.0029 -15.4598 -11.4013 -15.4597 -51.4289 GPRESSAVG: 1794000 18.633 -33.4505 -11.7747 -32.3864 32.3061 -15.5945 -11.2759 -15.0038 -51.4974 TIMING: 1794000 CPU: 4717.68, 0.00260426/step Wall: 4717.68, 0.00260426/step, 5.93627 hours remaining, 209.464844 MB of memory in use. ENERGY: 1794000 649.7066 1844.6551 1851.4799 119.3246 -212375.9705 17880.5569 0.0000 0.0000 34454.1528 -155576.0946 298.2722 -190030.2474 -155484.9775 299.3409 -210.6038 -178.4837 563218.1663 -0.1540 -0.1861 PRESSURE: 1795000 -19.4241 174.834 85.6596 174.834 -44.2427 -136.239 85.6601 -136.239 302.832 GPRESSURE: 1795000 17.8945 228.377 72.9758 189.38 -14.8297 -186.225 98.2204 -80.1734 325.307 PRESSAVG: 1795000 25.4344 -1.82678 0.23601 -1.82679 -21.3916 20.428 0.235985 20.428 16.0892 GPRESSAVG: 1795000 25.1622 -1.68222 0.00877779 -1.90531 -21.3236 20.6446 0.303379 20.2686 16.1308 TIMING: 1795000 CPU: 4720.29, 0.00260904/step Wall: 4720.29, 0.00260904/step, 5.94643 hours remaining, 209.464844 MB of memory in use. ENERGY: 1795000 658.2677 1847.5282 1826.4990 104.9279 -213342.1034 18374.8359 0.0000 0.0000 34483.6205 -156046.4242 298.5274 -190530.0447 -155955.1807 298.6580 79.7218 109.4573 561644.0028 6.7107 6.6565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1795000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1795000 WRITING COORDINATES TO RESTART FILE AT STEP 1795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1796000 313.946 82.4552 109.055 82.4557 -22.474 195.414 109.056 195.416 -5.41225 GPRESSURE: 1796000 398.003 69.1047 98.9134 166.186 20.2004 149.263 56.4052 271.558 -29.7533 PRESSAVG: 1796000 16.2077 -7.14506 -6.30624 -7.14507 8.66843 0.989152 -6.30625 0.989143 -27.111 GPRESSAVG: 1796000 16.4622 -6.95509 -5.75859 -7.38094 8.74048 0.523543 -6.69688 1.36317 -27.4312 TIMING: 1796000 CPU: 4723.28, 0.0029922/step Wall: 4723.28, 0.0029922/step, 6.8189 hours remaining, 209.464844 MB of memory in use. ENERGY: 1796000 656.5668 1915.0978 1835.1599 101.0101 -213095.7279 18253.4867 0.0000 0.0000 34697.6370 -155636.7697 300.3801 -190334.4066 -155535.5137 299.1982 95.3533 129.4832 560228.1743 -0.7450 -0.7428 LDB: ============= START OF LOAD BALANCING ============== 4727.42 LDB: ============== END OF LOAD BALANCING =============== 4727.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4727.42 LDB: ============= START OF LOAD BALANCING ============== 4727.69 LDB: Largest compute 5796 load 0.025695 is 21.4% of average load 0.120153 LDB: Average compute 0.001362 is 1.1% of average load 0.120153 LDB: TIME 4727.69 LOAD: AVG 0.120153 MAX 0.171836 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 4727.69 LOAD: AVG 0.120153 MAX 0.171836 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: TIME 4727.69 LOAD: AVG 0.120153 MAX 0.171836 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: ============== END OF LOAD BALANCING =============== 4727.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4727.7 PRESSURE: 1797000 41.5408 -190.721 -38.9206 -190.72 65.5304 -120.953 -38.9205 -120.953 -107.283 GPRESSURE: 1797000 93.1227 -165.085 -56.0045 -186.399 118.6 -64.3245 -128.176 -208.636 -93.0996 PRESSAVG: 1797000 25.2618 -24.0681 16.4302 -24.0681 -13.5285 -4.74454 16.4302 -4.74448 -19.4641 GPRESSAVG: 1797000 25.4287 -24.0085 15.7696 -24.1108 -13.3998 -4.7405 17.096 -5.02521 -19.4376 TIMING: 1797000 CPU: 4725.9, 0.00262027/step Wall: 4725.9, 0.00262027/step, 5.97058 hours remaining, 209.250000 MB of memory in use. ENERGY: 1797000 602.4199 2018.4096 1852.1794 104.6739 -213272.7099 18287.8579 0.0000 0.0000 34751.4257 -155655.7435 300.8458 -190407.1692 -155556.9165 299.2642 -0.0706 39.5412 561971.8925 -2.5769 -2.4696 PRESSURE: 1798000 35.0182 -84.0311 -5.89952 -84.0317 -311.054 -11.161 -5.89886 -11.1598 32.7619 GPRESSURE: 1798000 16.8877 -110.519 -80.7561 9.79442 -210.84 11.3202 19.9904 -53.5825 55.5783 PRESSAVG: 1798000 -0.844898 -6.54341 -23.6997 -6.54339 -6.97433 5.91284 -23.6998 5.91285 7.40341 GPRESSAVG: 1798000 -0.528821 -6.38544 -23.7179 -6.48058 -7.12794 6.25038 -23.8824 6.00647 7.08115 TIMING: 1798000 CPU: 4728.5, 0.00259868/step Wall: 4728.5, 0.00259868/step, 5.92065 hours remaining, 209.250000 MB of memory in use. ENERGY: 1798000 606.7451 1851.8442 1853.1993 103.2274 -212668.3378 17841.7769 0.0000 0.0000 34626.1147 -155785.4302 299.7609 -190411.5449 -155689.5223 299.1558 -81.0913 -46.1247 561963.3512 -0.1386 -0.1919 PRESSURE: 1799000 -25.9261 135.253 19.868 135.254 76.7957 -141.491 19.8669 -141.49 -69.5313 GPRESSURE: 1799000 37.5567 93.398 32.6462 157.307 128.658 -115.991 -6.61978 -184.201 -73.0068 PRESSAVG: 1799000 -2.2554 -4.15687 -19.7807 -4.15685 -12.4811 -48.2127 -19.7807 -48.2127 6.51155 GPRESSAVG: 1799000 -2.74892 -4.71199 -19.3259 -3.8516 -12.3087 -48.2035 -20.0452 -48.5273 6.57465 TIMING: 1799000 CPU: 4731.1, 0.00260159/step Wall: 4731.1, 0.00260159/step, 5.92656 hours remaining, 209.250000 MB of memory in use. ENERGY: 1799000 628.9495 1868.7317 1845.7939 105.2624 -212514.8585 17906.9655 0.0000 0.0000 34511.9688 -155647.1867 298.7728 -190159.1554 -155559.8722 299.2568 -6.2206 31.0692 561120.2350 -2.7416 -2.8276 PRESSURE: 1800000 -309.323 29.9857 -134.408 29.9856 -49.8739 60.4333 -134.408 60.4357 -135.188 GPRESSURE: 1800000 -262.893 25.2774 -168.058 39.5284 -41.5712 19.3994 -135.412 101.824 -94.0354 PRESSAVG: 1800000 6.25507 -15.6296 5.24469 -15.6296 9.45169 -15.5941 5.2447 -15.5941 -16.2252 GPRESSAVG: 1800000 6.37865 -15.4512 4.88853 -15.5063 9.42868 -16.0708 5.2008 -15.155 -16.1286 TIMING: 1800000 CPU: 4733.7, 0.002602/step Wall: 4733.7, 0.002602/step, 5.92678 hours remaining, 209.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800000 656.6767 1859.9388 1846.8860 93.1255 -212402.2989 17741.1330 0.0000 0.0000 34639.3977 -155565.1412 299.8759 -190204.5389 -155468.3866 299.6076 -164.7949 -132.8333 560023.0000 -0.1728 -0.1071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1800000 WRITING COORDINATES TO RESTART FILE AT STEP 1800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4737.86 LDB: ============== END OF LOAD BALANCING =============== 4737.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4737.87 LDB: ============= START OF LOAD BALANCING ============== 4738.13 LDB: Largest compute 5795 load 0.024264 is 20.2% of average load 0.120298 LDB: Average compute 0.001359 is 1.1% of average load 0.120298 LDB: TIME 4738.13 LOAD: AVG 0.120298 MAX 0.172833 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.52 MB LDB: TIME 4738.13 LOAD: AVG 0.120298 MAX 0.172833 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 4738.13 LOAD: AVG 0.120298 MAX 0.172833 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4738.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4738.14 PRESSURE: 1801000 -81.6434 -29.3409 79.9545 -29.34 -168.559 43.5204 79.9551 43.5215 40.4654 GPRESSURE: 1801000 -34.958 -4.12286 46.8885 -6.72168 -149.35 -8.06254 100.79 89.1771 77.3747 PRESSAVG: 1801000 -20.0628 29.4952 -1.14426 29.4952 -11.173 16.5323 -1.14427 16.5323 23.4596 GPRESSAVG: 1801000 -20.0118 29.521 -1.22933 29.1355 -11.3669 16.8561 -1.0404 16.1224 23.4008 TIMING: 1801000 CPU: 4736.34, 0.00263422/step Wall: 4736.34, 0.00263422/step, 5.99943 hours remaining, 210.484375 MB of memory in use. ENERGY: 1801000 672.5494 1872.7686 1856.3437 107.2995 -212831.6041 18207.3788 0.0000 0.0000 34431.5622 -155683.7019 298.0767 -190115.2641 -155595.8276 299.5053 -69.9125 -35.6443 561132.1983 -2.5921 -2.6593 PRESSURE: 1802000 -135.555 -14.2758 77.8621 -14.2765 -83.5307 -89.57 77.8618 -89.5699 7.62821 GPRESSURE: 1802000 -128.387 -28.4106 94.6827 -25.135 3.05771 -109.375 82.8338 -59.866 29.8536 PRESSAVG: 1802000 -17.4754 -28.1792 24.1148 -28.1792 33.617 -13.7957 24.1149 -13.7957 -12.8191 GPRESSAVG: 1802000 -17.5738 -28.1686 24.4425 -28.1233 33.5754 -14.1555 23.9086 -13.2912 -12.5733 TIMING: 1802000 CPU: 4738.95, 0.00261377/step Wall: 4738.95, 0.00261377/step, 5.95213 hours remaining, 210.683594 MB of memory in use. ENERGY: 1802000 607.1138 1879.6192 1809.0515 101.1124 -212875.3423 18064.2604 0.0000 0.0000 34629.6793 -155784.5057 299.7918 -190414.1850 -155690.1064 299.3967 -70.4858 -31.8251 563399.4601 1.1075 1.1428 PRESSURE: 1803000 63.9988 -42.5908 53.8792 -42.5925 -66.9545 103.305 53.8799 103.304 -292.217 GPRESSURE: 1803000 107.696 -2.99738 0.783564 -46.6237 -82.3955 17.3922 36.5351 79.6829 -215.024 PRESSAVG: 1803000 4.10127 -4.32553 -6.75326 -4.32559 -11.7167 -9.24613 -6.75328 -9.24619 21.3876 GPRESSAVG: 1803000 4.1682 -4.62222 -7.00301 -3.98938 -11.4981 -8.94561 -6.79938 -9.94622 21.0486 TIMING: 1803000 CPU: 4741.56, 0.00261277/step Wall: 4741.56, 0.00261277/step, 5.94913 hours remaining, 210.683594 MB of memory in use. ENERGY: 1803000 599.8235 1888.1787 1850.3305 103.9536 -212837.0684 17987.7557 0.0000 0.0000 34772.6475 -155634.3789 301.0295 -190407.0264 -155530.7763 299.1237 -98.3908 -63.2411 561419.5719 4.5907 4.5729 PRESSURE: 1804000 -5.60611 -26.4445 -5.03322 -26.4461 -197.23 7.78873 -5.03273 7.78797 182.62 GPRESSURE: 1804000 -11.4433 -55.6161 -44.7819 -28.1493 -143.956 3.68876 5.37798 11.2392 236.336 PRESSAVG: 1804000 -1.06499 -2.05101 2.71262 -2.05099 23.0924 -19.7798 2.71264 -19.7798 -21.8602 GPRESSAVG: 1804000 -1.24313 -2.1962 2.77048 -1.98008 23.1306 -19.9317 2.7822 -19.3585 -22.0647 TIMING: 1804000 CPU: 4744.17, 0.00260566/step Wall: 4744.17, 0.00260566/step, 5.93221 hours remaining, 210.683594 MB of memory in use. ENERGY: 1804000 622.4111 1922.9511 1842.0156 110.1713 -213075.6412 18232.8038 0.0000 0.0000 34915.2423 -155430.0460 302.2639 -190345.2883 -155335.6913 299.9856 -6.7388 26.9789 561808.7432 0.0557 -0.0591 LDB: ============= START OF LOAD BALANCING ============== 4748.31 LDB: ============== END OF LOAD BALANCING =============== 4748.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4748.32 LDB: ============= START OF LOAD BALANCING ============== 4748.58 LDB: Largest compute 5787 load 0.025281 is 21.0% of average load 0.120220 LDB: Average compute 0.001362 is 1.1% of average load 0.120220 LDB: TIME 4748.58 LOAD: AVG 0.12022 MAX 0.169575 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.258 MB LDB: TIME 4748.58 LOAD: AVG 0.12022 MAX 0.169575 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: TIME 4748.58 LOAD: AVG 0.12022 MAX 0.169575 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: ============== END OF LOAD BALANCING =============== 4748.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4748.59 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1805000 WRITING COORDINATES TO RESTART FILE AT STEP 1805000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1805000 -80.878 47.3617 -46.0812 47.3625 29.998 -42.4247 -46.0808 -42.4253 171.936 GPRESSURE: 1805000 -27.8925 41.3976 -4.03205 63.3443 28.1103 -73.3742 -92.1051 -122.634 224.085 PRESSAVG: 1805000 -23.0173 14.4697 1.61396 14.4697 -4.0826 16.0094 1.61395 16.0093 14.7023 GPRESSAVG: 1805000 -22.9754 14.9689 1.87598 14.1365 -4.2462 15.6507 1.79649 15.9736 14.6795 TIMING: 1805000 CPU: 4746.8, 0.00262945/step Wall: 4746.8, 0.00262945/step, 5.98564 hours remaining, 209.203125 MB of memory in use. ENERGY: 1805000 614.7518 1876.7222 1844.9253 102.9961 -212748.8787 18119.1199 0.0000 0.0000 34568.4064 -155621.9570 299.2614 -190190.3633 -155532.2866 299.6012 40.3520 74.7675 561544.3009 -4.1325 -4.1807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1805000 WRITING VELOCITIES TO RESTART FILE AT STEP 1805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1806000 -98.5216 -89.6214 47.4794 -89.6227 -391.52 16.8603 47.4798 16.8607 48.4453 GPRESSURE: 1806000 -106.532 -114.042 22.2594 -41.1669 -318.718 47.1819 26.1337 -12.1926 73.6293 PRESSAVG: 1806000 -22.3299 6.69537 34.4725 6.69539 4.71874 16.7347 34.4725 16.7347 16.8427 GPRESSAVG: 1806000 -22.6012 6.30599 34.2607 6.32152 4.83454 16.9286 34.5713 16.5891 16.976 TIMING: 1806000 CPU: 4749.41, 0.00261308/step Wall: 4749.41, 0.00261308/step, 5.94767 hours remaining, 209.203125 MB of memory in use. ENERGY: 1806000 656.0850 1852.3808 1857.6204 106.1378 -212396.7459 17993.0760 0.0000 0.0000 34641.1633 -155290.2825 299.8912 -189931.4458 -155198.3988 299.3980 -147.1988 -117.2068 564186.5402 -0.2561 -0.2636 PRESSURE: 1807000 -33.1322 -4.92831 6.06982 -4.9299 142.984 42.6444 6.06829 42.645 75.8293 GPRESSURE: 1807000 34.194 27.4304 -29.2527 -67.6989 118.221 59.4849 -76.7288 33.6464 126.262 PRESSAVG: 1807000 23.4288 5.03779 5.3201 5.03775 -28.6393 -10.6083 5.3201 -10.6083 13.9541 GPRESSAVG: 1807000 23.0968 4.91306 5.27875 5.44029 -28.5137 -10.6686 5.14242 -11.0346 13.9123 TIMING: 1807000 CPU: 4752.02, 0.00261081/step Wall: 4752.02, 0.00261081/step, 5.94176 hours remaining, 209.203125 MB of memory in use. ENERGY: 1807000 615.7754 1927.0708 1880.4620 97.9915 -212744.5769 18122.7726 0.0000 0.0000 34758.9668 -155341.5377 300.9110 -190100.5045 -155248.8605 300.1662 61.8938 92.8922 561822.0481 2.9145 2.8318 PRESSURE: 1808000 23.7623 -35.5056 86.91 -35.5063 49.4003 -37.6114 86.9093 -37.6111 -160.461 GPRESSURE: 1808000 103.61 -46.6105 94.5775 -91.699 19.5709 -2.41868 40.9284 -42.1977 -120.926 PRESSAVG: 1808000 -5.92743 -13.3603 -0.337795 -13.3603 4.48394 -30.5559 -0.337809 -30.5559 6.20659 GPRESSAVG: 1808000 -5.57878 -13.0721 -0.626831 -13.5631 4.54854 -30.4723 0.256723 -30.6408 5.9034 TIMING: 1808000 CPU: 4754.63, 0.00261081/step Wall: 4754.63, 0.00261081/step, 5.94104 hours remaining, 209.203125 MB of memory in use. ENERGY: 1808000 616.0646 1889.0123 1864.1256 126.3803 -212829.9717 18055.4077 0.0000 0.0000 34895.2515 -155383.7298 302.0909 -190278.9812 -155285.5278 299.9087 -29.0996 0.7515 562638.0019 1.5877 1.6244 LDB: ============= START OF LOAD BALANCING ============== 4758.78 LDB: ============== END OF LOAD BALANCING =============== 4758.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4758.78 LDB: ============= START OF LOAD BALANCING ============== 4759.05 LDB: Largest compute 5795 load 0.025017 is 20.8% of average load 0.120073 LDB: Average compute 0.001360 is 1.1% of average load 0.120073 LDB: TIME 4759.05 LOAD: AVG 0.120073 MAX 0.172162 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.23 MB LDB: TIME 4759.05 LOAD: AVG 0.120073 MAX 0.172162 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.43 MB LDB: TIME 4759.05 LOAD: AVG 0.120073 MAX 0.172162 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4759.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4759.06 PRESSURE: 1809000 178.435 189.645 93.5101 189.644 31.438 -16.8207 93.5106 -16.8211 -303.672 GPRESSURE: 1809000 202.188 134.317 132.582 172.819 54.2249 16.6767 20.3503 -6.76886 -245.102 PRESSAVG: 1809000 20.2119 -30.5867 20.7195 -30.5867 -15.2353 -36.8132 20.7195 -36.8131 -2.24652 GPRESSAVG: 1809000 20.2805 -30.6454 21.0254 -30.5997 -15.0252 -37.2789 20.3495 -36.4657 -2.43328 TIMING: 1809000 CPU: 4757.26, 0.00263039/step Wall: 4757.26, 0.00263039/step, 5.98486 hours remaining, 211.515625 MB of memory in use. ENERGY: 1809000 618.2236 1882.7434 1849.8066 105.7615 -212414.0696 18016.6522 0.0000 0.0000 34496.9882 -155443.8941 298.6431 -189940.8824 -155349.9774 300.1923 -31.2662 3.7704 563590.0708 0.9100 0.9407 PRESSURE: 1810000 387.189 28.7823 97.9211 28.7832 92.174 -110.216 97.9227 -110.216 449.066 GPRESSURE: 1810000 397.732 55.1827 133.304 57.2357 146.6 -182.892 43.1293 -3.41218 478.079 PRESSAVG: 1810000 25.5288 -32.6879 -37.304 -32.6879 -1.11586 6.44627 -37.304 6.44625 -2.96553 GPRESSAVG: 1810000 25.3513 -32.5501 -37.1671 -32.6667 -0.982095 6.63869 -37.3471 6.95907 -2.96666 TIMING: 1810000 CPU: 4759.86, 0.00260141/step Wall: 4759.86, 0.00260141/step, 5.91822 hours remaining, 211.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810000 651.6065 1851.5665 1869.1444 102.9965 -212909.1762 18527.7990 0.0000 0.0000 34888.6306 -155017.4328 302.0336 -189906.0634 -154921.6789 300.8069 309.4764 340.8035 562557.7058 7.1491 7.1342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1810000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1810000 WRITING COORDINATES TO RESTART FILE AT STEP 1810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1811000 -133.18 -77.6523 -115.127 -77.652 -359.016 52.7861 -115.128 52.7864 -105.867 GPRESSURE: 1811000 -158.965 -11.8036 -126.662 -93.3258 -287.463 64.1162 -118.721 102.453 -43.6871 PRESSAVG: 1811000 23.2474 7.6033 9.47448 7.60326 2.20367 -16.5693 9.47444 -16.5692 5.87158 GPRESSAVG: 1811000 23.3692 7.53255 9.13506 7.41072 2.36646 -16.2926 9.36898 -16.9757 5.88118 TIMING: 1811000 CPU: 4762.78, 0.00291822/step Wall: 4762.78, 0.00291822/step, 6.63814 hours remaining, 211.718750 MB of memory in use. ENERGY: 1811000 674.8447 1875.1175 1859.0369 109.5854 -212598.7947 17887.8008 0.0000 0.0000 34799.9681 -155392.4413 301.2660 -190192.4094 -155300.4446 300.6700 -199.3542 -163.3719 564295.2603 10.4409 10.5389 PRESSURE: 1812000 -2.97789 66.7061 4.49559 66.7069 -57.6709 183.779 4.49552 183.779 78.3966 GPRESSURE: 1812000 52.7065 13.2312 -33.9824 78.0093 -56.2297 201.491 -59.2415 197.039 98.484 PRESSAVG: 1812000 4.02096 -27.483 45.4878 -27.483 26.0412 2.25604 45.4878 2.25603 -12.7704 GPRESSAVG: 1812000 4.21592 -27.6335 46.0962 -27.1293 25.8852 2.13436 45.3465 2.55095 -12.7146 TIMING: 1812000 CPU: 4765.39, 0.00260471/step Wall: 4765.39, 0.00260471/step, 5.92428 hours remaining, 211.718750 MB of memory in use. ENERGY: 1812000 639.2332 1910.2184 1842.2390 101.9463 -212771.9819 18106.6456 0.0000 0.0000 34724.6456 -155447.0539 300.6139 -190171.6994 -155346.4867 300.1057 5.9160 31.6536 562721.3883 5.7639 5.7955 LDB: ============= START OF LOAD BALANCING ============== 4769.53 LDB: ============== END OF LOAD BALANCING =============== 4769.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4769.54 LDB: ============= START OF LOAD BALANCING ============== 4769.8 LDB: Largest compute 5796 load 0.023267 is 19.3% of average load 0.120273 LDB: Average compute 0.001362 is 1.1% of average load 0.120273 LDB: TIME 4769.8 LOAD: AVG 0.120273 MAX 0.169678 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.297 MB LDB: TIME 4769.8 LOAD: AVG 0.120273 MAX 0.169678 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: TIME 4769.8 LOAD: AVG 0.120273 MAX 0.169678 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4769.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4769.81 PRESSURE: 1813000 -81.734 98.6383 -145.612 98.6383 -50.5849 -204.982 -145.612 -204.981 102.9 GPRESSURE: 1813000 -38.5441 111.534 -133.257 88.9813 6.94067 -186.223 -180.069 -217.488 104.522 PRESSAVG: 1813000 7.67102 18.6276 -3.94806 18.6276 7.93159 -1.1897 -3.94808 -1.18969 -4.26598 GPRESSAVG: 1813000 7.76972 18.73 -4.2942 18.3503 8.02627 -1.15523 -3.71694 -1.52655 -4.36114 TIMING: 1813000 CPU: 4768.01, 0.00262516/step Wall: 4768.01, 0.00262516/step, 5.97006 hours remaining, 208.421875 MB of memory in use. ENERGY: 1813000 640.6199 1825.7458 1826.5787 100.3246 -212839.7922 18090.5261 0.0000 0.0000 34511.3929 -155844.6042 298.7678 -190355.9971 -155744.1094 299.3304 -9.8062 24.3062 561690.0130 3.7789 3.8116 PRESSURE: 1814000 -200.815 91.2268 16.1475 91.2278 178.402 222.676 16.1469 222.678 -242.316 GPRESSURE: 1814000 -156.167 39.4514 5.92015 75.5353 219.037 235.096 -13.6567 234.24 -240.215 PRESSAVG: 1814000 -18.3324 13.8457 0.752929 13.8457 39.5418 0.149918 0.752898 0.14996 -21.2733 GPRESSAVG: 1814000 -18.3202 14.1086 0.49498 13.7719 39.4245 0.363265 0.787121 0.340394 -20.8655 TIMING: 1814000 CPU: 4770.61, 0.00259386/step Wall: 4770.61, 0.00259386/step, 5.89814 hours remaining, 208.421875 MB of memory in use. ENERGY: 1814000 641.2567 1899.9065 1873.1896 104.8855 -212913.4351 18031.1864 0.0000 0.0000 34792.4097 -155570.6008 301.2006 -190363.0105 -155477.0898 299.6891 -88.2430 -59.1148 561382.9794 -0.0213 0.0796 PRESSURE: 1815000 9.84861 15.976 -98.7911 15.9744 -221.656 239.26 -98.7893 239.26 -328.694 GPRESSURE: 1815000 -20.2667 33.9299 -67.1386 -18.2201 -134.998 211.372 -92.9666 218.898 -278.524 PRESSAVG: 1815000 4.73523 -5.78204 25.9289 -5.78204 -8.90691 -0.584095 25.9289 -0.584121 -3.70292 GPRESSAVG: 1815000 4.49212 -5.88341 26.4589 -5.91244 -8.43279 -0.751423 25.8673 -0.611662 -3.91471 TIMING: 1815000 CPU: 4773.21, 0.00260229/step Wall: 4773.21, 0.00260229/step, 5.9166 hours remaining, 208.421875 MB of memory in use. ENERGY: 1815000 638.4399 1849.6686 1839.2138 112.5125 -212789.1019 17973.3785 0.0000 0.0000 34434.4725 -155941.4160 298.1019 -190375.8885 -155849.2855 298.9436 -180.1674 -144.5965 562193.2920 -2.6249 -2.6185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1815000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1815000 WRITING COORDINATES TO RESTART FILE AT STEP 1815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1816000 -8.86866 -87.7927 57.9084 -87.792 67.6213 -369.297 57.9104 -369.297 -10.9414 GPRESSURE: 1816000 -36.8303 -117.387 9.79004 -103.396 128.859 -365.193 19.2748 -321.864 62.6945 PRESSAVG: 1816000 2.51243 -10.0191 22.4138 -10.0191 -1.72964 -38.2842 22.4138 -38.2842 -3.59351 GPRESSAVG: 1816000 2.84244 -10.2955 21.7852 -10.0067 -2.17521 -38.0414 22.2163 -38.5122 -3.4787 TIMING: 1816000 CPU: 4775.82, 0.00261595/step Wall: 4775.82, 0.00261595/step, 5.94692 hours remaining, 208.421875 MB of memory in use. ENERGY: 1816000 616.0053 1915.6769 1855.9872 102.7492 -213029.2472 18186.0739 0.0000 0.0000 34548.4154 -155804.3392 299.0883 -190352.7546 -155709.4982 299.0143 15.9371 51.5744 560836.3979 -0.9369 -0.9372 LDB: ============= START OF LOAD BALANCING ============== 4779.97 LDB: ============== END OF LOAD BALANCING =============== 4779.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4779.97 LDB: ============= START OF LOAD BALANCING ============== 4780.23 LDB: Largest compute 5796 load 0.023319 is 19.4% of average load 0.120298 LDB: Average compute 0.001363 is 1.1% of average load 0.120298 LDB: TIME 4780.24 LOAD: AVG 0.120298 MAX 0.169564 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.258 MB LDB: TIME 4780.24 LOAD: AVG 0.120298 MAX 0.169564 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.328 MB LDB: TIME 4780.24 LOAD: AVG 0.120298 MAX 0.169564 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4780.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4780.24 PRESSURE: 1817000 -242.759 -13.0981 100.482 -13.0982 378.97 -65.8525 100.482 -65.8524 -132.72 GPRESSURE: 1817000 -186.196 34.041 62.3362 37.4657 376.841 25.5981 7.4089 -44.6642 -89.1085 PRESSAVG: 1817000 18.9297 29.7259 34.8534 29.7258 19.41 0.372596 34.8534 0.372575 -22.8468 GPRESSAVG: 1817000 18.6384 30.2316 35.2176 29.662 19.6468 0.247422 34.5735 0.39088 -22.8688 TIMING: 1817000 CPU: 4778.44, 0.0026146/step Wall: 4778.44, 0.0026146/step, 5.94313 hours remaining, 211.835938 MB of memory in use. ENERGY: 1817000 597.5812 1842.1323 1846.5218 101.0351 -213042.7404 18224.6210 0.0000 0.0000 34520.6437 -155910.2054 298.8479 -190430.8491 -155817.3222 298.9862 1.1639 33.8453 563111.5757 5.1643 5.1388 PRESSURE: 1818000 209.653 33.6999 -62.4055 33.6996 18.6328 16.9988 -62.4042 16.9992 121.926 GPRESSURE: 1818000 179.013 58.4174 -116.753 108.777 67.7173 84.8031 18.7068 43.5194 193.329 PRESSAVG: 1818000 -4.14915 5.3592 -11.7056 5.35919 4.24158 -31.4115 -11.7056 -31.4114 4.4121 GPRESSAVG: 1818000 -4.27683 5.24319 -11.9517 5.30793 4.46976 -31.439 -10.9701 -31.5603 4.45341 TIMING: 1818000 CPU: 4781.04, 0.00260233/step Wall: 4781.04, 0.00260233/step, 5.91452 hours remaining, 211.906250 MB of memory in use. ENERGY: 1818000 631.5926 1883.6195 1894.4100 101.4650 -213247.8150 18563.2724 0.0000 0.0000 34423.3057 -155750.1499 298.0052 -190173.4556 -155656.4962 298.6614 116.7373 146.6866 562643.5337 1.5015 1.5488 PRESSURE: 1819000 27.181 -5.94957 4.47518 -5.94976 -264.965 105.472 4.47564 105.472 -241.979 GPRESSURE: 1819000 68.5773 18.7306 26.3911 -5.82533 -261.881 105.136 -9.03594 42.7047 -180.668 PRESSAVG: 1819000 5.96284 29.5876 -10.4307 29.5876 3.29177 7.67336 -10.4306 7.67335 -5.67681 GPRESSAVG: 1819000 5.85441 29.8351 -10.416 29.9385 3.14957 7.9903 -10.7016 8.2398 -5.52745 TIMING: 1819000 CPU: 4783.64, 0.00260188/step Wall: 4783.64, 0.00260188/step, 5.91277 hours remaining, 211.906250 MB of memory in use. ENERGY: 1819000 601.1427 1901.5112 1851.5858 99.0575 -212368.0161 17829.3902 0.0000 0.0000 34461.7570 -155623.5718 298.3381 -190085.3289 -155522.1126 298.8905 -159.9210 -124.6571 562831.3281 1.1926 1.1588 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1820000 WRITING COORDINATES TO RESTART FILE AT STEP 1820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1820000 291.703 -12.3427 -57.0883 -12.3441 214.664 68.1629 -57.0886 68.1637 -10.7406 GPRESSURE: 1820000 319.406 -98.4364 -51.9785 21.777 229.981 63.4991 -150.477 80.3266 40.4619 PRESSAVG: 1820000 9.29316 3.47083 31.4048 3.47083 -28.263 7.84993 31.4048 7.8499 18.3265 GPRESSAVG: 1820000 9.23216 3.25492 31.7957 3.47872 -27.9742 7.4864 31.2469 7.55318 18.172 TIMING: 1820000 CPU: 4786.27, 0.00262303/step Wall: 4786.27, 0.00262303/step, 5.9601 hours remaining, 212.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820000 625.6136 1835.0280 1890.2224 116.0970 -213072.3155 18315.9999 0.0000 0.0000 34629.7915 -155659.5631 299.7928 -190289.3546 -155561.5402 299.0950 165.2087 196.6166 560667.9156 -0.2145 -0.1900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1820000 LDB: ============= START OF LOAD BALANCING ============== 4790.41 LDB: ============== END OF LOAD BALANCING =============== 4790.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4790.42 LDB: ============= START OF LOAD BALANCING ============== 4790.68 LDB: Largest compute 5796 load 0.023622 is 19.7% of average load 0.120126 LDB: Average compute 0.001366 is 1.1% of average load 0.120126 LDB: TIME 4790.68 LOAD: AVG 0.120126 MAX 0.170465 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.375 MB LDB: TIME 4790.68 LOAD: AVG 0.120126 MAX 0.170465 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.395 MB LDB: TIME 4790.68 LOAD: AVG 0.120126 MAX 0.170465 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.395 MB LDB: ============== END OF LOAD BALANCING =============== 4790.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4790.69 PRESSURE: 1821000 156.295 38.0988 13.1063 38.0981 72.8642 -100.383 13.1067 -100.384 53.339 GPRESSURE: 1821000 163.602 30.2338 -103.264 46.8007 76.6196 -80.9404 43.4715 -141.725 130.748 PRESSAVG: 1821000 -10.8228 -13.2975 12.4941 -13.2975 22.6795 -8.49614 12.4941 -8.49617 -3.32103 GPRESSAVG: 1821000 -10.7288 -12.6367 12.0574 -13.3828 22.4979 -8.26822 12.4324 -8.66223 -3.24734 TIMING: 1821000 CPU: 4788.89, 0.00262017/step Wall: 4788.89, 0.00262017/step, 5.95287 hours remaining, 207.835938 MB of memory in use. ENERGY: 1821000 656.5065 1905.6281 1852.4638 106.0836 -212696.4345 18374.7584 0.0000 0.0000 34464.8445 -155336.1497 298.3648 -189800.9941 -155237.7991 299.1569 94.1662 123.6566 562213.4713 2.8452 2.8406 PRESSURE: 1822000 -121.871 -24.1596 -38.0078 -24.1599 -289.845 97.7037 -38.0064 97.7033 -143.461 GPRESSURE: 1822000 -87.7595 0.0381855 -53.1816 -29.1507 -243.581 105.188 33.5973 78.4565 -127.777 PRESSAVG: 1822000 39.0072 7.17006 -8.41586 7.17011 -32.3557 -4.55797 -8.41587 -4.558 11.3085 GPRESSAVG: 1822000 39.1977 6.60702 -8.06747 6.96094 -32.4367 -4.43044 -8.46961 -4.78529 11.3196 TIMING: 1822000 CPU: 4791.48, 0.00259777/step Wall: 4791.48, 0.00259777/step, 5.90127 hours remaining, 208.039062 MB of memory in use. ENERGY: 1822000 616.5876 1880.2019 1874.8256 107.4281 -212007.9213 17731.6445 0.0000 0.0000 34566.3944 -155230.8391 299.2439 -189797.2335 -155132.7507 299.9677 -185.0593 -153.0392 564002.5933 5.9866 6.0268 PRESSURE: 1823000 94.551 -40.2334 -76.0749 -40.2338 -52.8499 -121.699 -76.0746 -121.701 -100.315 GPRESSURE: 1823000 116.433 -26.9265 -149.156 -120.932 -54.9688 -36.2577 -14.6781 -123.91 -16.7898 PRESSAVG: 1823000 32.5685 -33.8701 -14.7461 -33.8701 0.0549282 -3.53981 -14.7461 -3.53979 -10.7775 GPRESSAVG: 1823000 32.7194 -33.5233 -14.6682 -33.766 -0.24144 -3.93476 -14.0352 -3.26441 -10.7323 TIMING: 1823000 CPU: 4794.09, 0.00260411/step Wall: 4794.09, 0.00260411/step, 5.91495 hours remaining, 208.039062 MB of memory in use. ENERGY: 1823000 636.0760 1912.0483 1858.8592 112.8804 -212989.8913 18282.8850 0.0000 0.0000 34976.2819 -155210.8605 302.7924 -190187.1424 -155122.0795 301.1219 -19.5380 14.8914 562896.4021 7.2820 7.2486 PRESSURE: 1824000 -279.537 -31.802 3.34323 -31.8022 78.0863 -34.6576 3.34336 -34.6578 -203.537 GPRESSURE: 1824000 -204.688 -52.6379 30.7415 -19.4127 53.711 -6.50768 30.0326 -81.7045 -142.028 PRESSAVG: 1824000 21.0601 -7.26831 0.562079 -7.26829 13.5526 -24.3142 0.562099 -24.3142 -9.65692 GPRESSAVG: 1824000 20.7878 -7.35265 0.826167 -7.77686 13.8904 -24.097 -0.0653987 -24.7461 -9.69257 TIMING: 1824000 CPU: 4796.69, 0.00260111/step Wall: 4796.69, 0.00260111/step, 5.9074 hours remaining, 208.039062 MB of memory in use. ENERGY: 1824000 647.6265 1890.0582 1830.6598 112.3195 -212222.2526 17864.5336 0.0000 0.0000 34937.4283 -154939.6267 302.4560 -189877.0550 -154844.1822 301.1969 -134.9960 -97.6684 561997.9705 8.3186 8.3285 LDB: ============= START OF LOAD BALANCING ============== 4800.83 LDB: ============== END OF LOAD BALANCING =============== 4800.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4800.83 LDB: ============= START OF LOAD BALANCING ============== 4801.1 LDB: Largest compute 5796 load 0.023477 is 19.5% of average load 0.120209 LDB: Average compute 0.001364 is 1.1% of average load 0.120209 LDB: TIME 4801.1 LOAD: AVG 0.120209 MAX 0.17123 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.152 MB LDB: TIME 4801.1 LOAD: AVG 0.120209 MAX 0.17123 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: TIME 4801.1 LOAD: AVG 0.120209 MAX 0.17123 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4801.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4801.11 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1825000 WRITING COORDINATES TO RESTART FILE AT STEP 1825000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1825000 52.5734 -34.7104 -0.322547 -34.7109 -79.9535 -21.7749 -0.322674 -21.7763 140.839 GPRESSURE: 1825000 132.028 -103.934 27.8303 -13.5236 -29.0039 43.9441 -68.6481 47.7197 106.521 PRESSAVG: 1825000 -4.59469 6.39077 -5.3617 6.39074 21.3697 -24.311 -5.3617 -24.311 -9.44501 GPRESSAVG: 1825000 -4.06614 6.18427 -5.37153 6.81822 21.4081 -24.2827 -5.43375 -24.2276 -9.79723 TIMING: 1825000 CPU: 4799.35, 0.00266317/step Wall: 4799.35, 0.00266317/step, 6.04763 hours remaining, 209.960938 MB of memory in use. ENERGY: 1825000 650.9247 1897.9277 1855.4620 102.3343 -212852.2636 18345.3139 0.0000 0.0000 34938.0336 -155062.2673 302.4612 -190000.3009 -154966.4314 301.2803 37.8198 69.8483 562866.3964 2.4433 2.5149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1825000 WRITING VELOCITIES TO RESTART FILE AT STEP 1825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1826000 -330.774 -50.0318 -101.888 -50.0317 -120.182 176.253 -101.888 176.254 -161.684 GPRESSURE: 1826000 -270.211 -67.7004 -74.5552 -12.1272 -93.5725 194.042 -113.264 70.6296 -143.005 PRESSAVG: 1826000 24.7923 0.560654 0.80162 0.560669 -21.9564 -29.7528 0.801605 -29.7527 -2.32769 GPRESSAVG: 1826000 24.3533 0.245918 0.633078 0.605494 -21.7593 -29.8728 1.13588 -29.7783 -2.00303 TIMING: 1826000 CPU: 4801.97, 0.00262106/step Wall: 4801.97, 0.00262106/step, 5.95126 hours remaining, 209.960938 MB of memory in use. ENERGY: 1826000 623.7809 1893.6633 1852.5074 117.1619 -212089.4314 17727.2259 0.0000 0.0000 34693.8683 -155181.2236 300.3475 -189875.0920 -155086.7683 300.9538 -204.2134 -168.9297 563432.4326 0.1694 0.1970 PRESSURE: 1827000 -169.184 58.9506 -42.4723 58.9505 -71.9566 -11.318 -42.4726 -11.3175 -66.1036 GPRESSURE: 1827000 -210.718 -23.4693 -4.03083 175.513 -8.05967 -45.1567 -101.686 -21.306 12.4024 PRESSAVG: 1827000 7.10932 0.46853 -9.79539 0.468581 6.4825 -21.4265 -9.79541 -21.4265 -22.1999 GPRESSAVG: 1827000 6.90714 0.693385 -9.93725 0.183917 6.55873 -21.2404 -9.89547 -21.2172 -21.9923 TIMING: 1827000 CPU: 4804.58, 0.00260593/step Wall: 4804.58, 0.00260593/step, 5.91618 hours remaining, 209.960938 MB of memory in use. ENERGY: 1827000 663.7029 1912.4981 1839.5293 107.9232 -212457.4836 17880.2461 0.0000 0.0000 34661.2061 -155392.3778 300.0647 -190053.5839 -155300.5716 300.6719 -102.4147 -68.7917 562894.7177 -2.8694 -2.8422 PRESSURE: 1828000 -67.6401 19.4478 -44.0387 19.4481 -172.943 -0.15387 -44.0398 -0.152949 -124.811 GPRESSURE: 1828000 -66.0519 32.3396 -97.6872 20.8023 -82.2577 32.9436 60.8366 -0.957219 -115.773 PRESSAVG: 1828000 4.88988 -7.72823 -32.2367 -7.72815 18.5897 -18.2221 -32.2367 -18.2221 -25.7734 GPRESSAVG: 1828000 4.91796 -7.98346 -32.0663 -7.2434 18.3931 -18.1443 -32.3858 -18.3033 -25.8283 TIMING: 1828000 CPU: 4807.18, 0.00260107/step Wall: 4807.18, 0.00260107/step, 5.90443 hours remaining, 209.960938 MB of memory in use. ENERGY: 1828000 626.6793 1848.3520 1862.0726 101.9397 -212302.1399 17937.9949 0.0000 0.0000 34410.5650 -155514.5364 297.8949 -189925.1014 -155421.4150 299.7568 -121.7979 -88.0276 564701.7256 -0.7646 -0.8391 LDB: ============= START OF LOAD BALANCING ============== 4811.32 LDB: ============== END OF LOAD BALANCING =============== 4811.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4811.33 LDB: ============= START OF LOAD BALANCING ============== 4811.59 LDB: Largest compute 5795 load 0.023502 is 19.5% of average load 0.120246 LDB: Average compute 0.001361 is 1.1% of average load 0.120246 LDB: TIME 4811.59 LOAD: AVG 0.120246 MAX 0.168441 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.078 MB LDB: TIME 4811.59 LOAD: AVG 0.120246 MAX 0.168441 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.281 MB LDB: TIME 4811.59 LOAD: AVG 0.120246 MAX 0.168441 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4811.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4811.6 PRESSURE: 1829000 -166.029 -79.4981 79.1075 -79.4986 -108.215 -26.401 79.1078 -26.4001 -159.526 GPRESSURE: 1829000 -169.487 -151.116 47.8066 35.2776 -20.2432 -69.8821 39.6218 -11.8179 -143.252 PRESSAVG: 1829000 -16.5579 -10.9367 -19.3564 -10.9367 8.34799 -0.790107 -19.3564 -0.790144 7.00523 GPRESSAVG: 1829000 -16.8519 -11.0692 -19.6647 -11.0497 8.58175 -0.855375 -19.0739 -1.32223 6.96337 TIMING: 1829000 CPU: 4809.8, 0.00262039/step Wall: 4809.8, 0.00262039/step, 5.94756 hours remaining, 209.308594 MB of memory in use. ENERGY: 1829000 646.6985 1894.7747 1836.5278 104.0235 -212584.8259 17982.3316 0.0000 0.0000 34633.7592 -155486.7107 299.8271 -190120.4698 -155397.1221 299.8191 -144.5901 -110.9942 562705.0690 -0.4016 -0.4356 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1830000 WRITING COORDINATES TO RESTART FILE AT STEP 1830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1830000 -122.332 48.6578 -63.5948 48.6578 167.368 -89.7997 -63.5944 -89.8004 77.8666 GPRESSURE: 1830000 -69.259 17.3482 -124.382 69.3415 161.436 -8.12795 -106.804 -101.863 119.116 PRESSAVG: 1830000 -28.7953 39.3295 -11.7889 39.3295 14.4621 11.8704 -11.7889 11.8704 4.35671 GPRESSAVG: 1830000 -28.3021 39.7578 -11.5447 39.0183 14.1167 12.1551 -12.0983 12.2208 4.22393 TIMING: 1830000 CPU: 4812.44, 0.00264193/step Wall: 4812.44, 0.00264193/step, 5.99571 hours remaining, 209.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830000 648.8844 1888.0457 1867.7683 115.2544 -213317.8638 18418.9546 0.0000 0.0000 34638.1938 -155740.7625 299.8655 -190378.9563 -155644.9659 300.3204 40.9674 70.4311 561881.7445 -3.3255 -3.3205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1830000 PRESSURE: 1831000 -8.7712 -41.4126 -25.0607 -41.4113 -49.2055 -130.317 -25.0618 -130.318 -81.1764 GPRESSURE: 1831000 59.6616 16.019 -47.0472 -79.6496 -12.1076 -60.2927 -78.7691 -38.5325 -99.0348 PRESSAVG: 1831000 -2.47078 34.4783 6.90452 34.4783 -6.69792 -21.7961 6.90451 -21.7961 15.2218 GPRESSAVG: 1831000 -2.67677 34.6199 6.74803 34.4194 -6.5987 -22.138 6.72719 -21.7578 15.4013 TIMING: 1831000 CPU: 4815.07, 0.00262331/step Wall: 4815.07, 0.00262331/step, 5.95272 hours remaining, 209.433594 MB of memory in use. ENERGY: 1831000 648.1116 1849.8048 1845.5269 119.9419 -213030.4739 18267.8430 0.0000 0.0000 34719.1443 -155580.1014 300.5663 -190299.2457 -155483.4086 299.3761 -46.3844 -17.1603 562932.4826 2.0177 2.0419 PRESSURE: 1832000 -183.341 -6.19987 115.171 -6.19972 -284.644 -60.3379 115.171 -60.3385 -53.571 GPRESSURE: 1832000 -158.037 4.90268 172.12 63.7346 -232.311 -23.9687 133.516 -34.2304 -40.6422 PRESSAVG: 1832000 20.3822 18.0989 26.1177 18.0989 -61.2356 2.57718 26.1177 2.57721 33.518 GPRESSAVG: 1832000 20.6205 17.5854 26.2908 18.2528 -61.4874 2.89435 26.2212 2.22849 33.5689 TIMING: 1832000 CPU: 4817.67, 0.00260704/step Wall: 4817.67, 0.00260704/step, 5.91508 hours remaining, 209.433594 MB of memory in use. ENERGY: 1832000 671.0377 1874.9133 1843.7388 107.0253 -212356.2397 17841.9324 0.0000 0.0000 34492.7843 -155524.8079 298.6067 -190017.5922 -155424.4926 299.5946 -173.8519 -143.6634 561677.5589 -2.4451 -2.4327 LDB: ============= START OF LOAD BALANCING ============== 4821.82 LDB: ============== END OF LOAD BALANCING =============== 4821.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4821.82 LDB: ============= START OF LOAD BALANCING ============== 4822.08 LDB: Largest compute 5787 load 0.023563 is 19.6% of average load 0.120173 LDB: Average compute 0.001367 is 1.1% of average load 0.120173 LDB: TIME 4822.09 LOAD: AVG 0.120173 MAX 0.168436 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 4822.09 LOAD: AVG 0.120173 MAX 0.168436 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 4822.09 LOAD: AVG 0.120173 MAX 0.168436 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4822.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4822.09 PRESSURE: 1833000 -130.617 11.6363 172.526 11.6369 -120.939 166.451 172.526 166.453 79.2542 GPRESSURE: 1833000 -49.837 31.7315 273.757 12.4917 -100.18 188.885 34.9441 97.7804 83.5735 PRESSAVG: 1833000 2.49949 10.6647 20.4845 10.6647 -16.2845 -9.81232 20.4845 -9.81229 24.5739 GPRESSAVG: 1833000 2.13423 10.8645 20.4162 10.3994 -16.185 -10.0042 20.5664 -9.47305 24.7365 TIMING: 1833000 CPU: 4820.29, 0.00262184/step Wall: 4820.29, 0.00262184/step, 5.94794 hours remaining, 208.226562 MB of memory in use. ENERGY: 1833000 625.6588 1859.8444 1838.1960 110.7910 -212701.8635 17889.4890 0.0000 0.0000 34591.0769 -155786.8075 299.4576 -190377.8843 -155690.7666 299.5645 -57.4340 -22.1480 560368.7746 3.5963 3.5619 PRESSURE: 1834000 -75.4735 23.2932 65.5489 23.2938 114.821 128.749 65.5497 128.751 -133.104 GPRESSURE: 1834000 -25.1286 36.9989 38.8721 10.4804 147.009 177.347 14.6625 104.666 -126.311 PRESSAVG: 1834000 -26.9496 3.3868 10.3156 3.38681 8.02035 -7.97694 10.3157 -7.97693 21.4744 GPRESSAVG: 1834000 -26.869 3.68758 10.2513 3.19233 8.10764 -7.81928 10.1635 -7.60748 20.9081 TIMING: 1834000 CPU: 4822.9, 0.00260137/step Wall: 4822.9, 0.00260137/step, 5.90078 hours remaining, 208.226562 MB of memory in use. ENERGY: 1834000 618.7716 1939.5750 1856.7794 125.4094 -213323.2542 18143.0567 0.0000 0.0000 34774.3892 -155865.2728 301.0446 -190639.6620 -155769.0001 298.9322 -31.2522 -1.4769 560872.5228 0.8484 0.7156 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1835000 WRITING COORDINATES TO RESTART FILE AT STEP 1835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1835000 -0.279417 -25.7511 -2.69008 -25.751 71.6648 13.1329 -2.69062 13.1337 -63.3983 GPRESSURE: 1835000 44.777 36.3383 47.1086 -38.6843 108.525 0.691941 -52.9193 48.2469 -42.7643 PRESSAVG: 1835000 47.5668 -11.95 30.3481 -11.95 -28.754 21.4356 30.3481 21.4356 -18.1433 GPRESSAVG: 1835000 47.3947 -12.3926 30.6299 -11.6083 -28.6925 21.3807 30.7816 21.4439 -18.0858 TIMING: 1835000 CPU: 4826.83, 0.00393411/step Wall: 4826.83, 0.00393411/step, 8.92279 hours remaining, 208.226562 MB of memory in use. ENERGY: 1835000 614.2878 1886.4646 1849.8790 104.5373 -212483.6853 17841.3536 0.0000 0.0000 34582.8546 -155604.3084 299.3864 -190187.1630 -155512.9511 299.4619 2.6623 36.8460 561712.7497 0.2232 0.2054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1835000 WRITING VELOCITIES TO RESTART FILE AT STEP 1835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1836000 -58.8367 34.8991 -37.9262 34.9003 28.0897 -230.711 -37.926 -230.713 96.9036 GPRESSURE: 1836000 -24.5955 25.0519 -16.6218 -27.5221 83.235 -241.395 -76.9231 -243.524 96.6231 PRESSAVG: 1836000 21.86 12.1331 -19.4424 12.1331 -48.9655 33.3731 -19.4424 33.3731 25.0163 GPRESSAVG: 1836000 21.82 12.2724 -18.9777 11.7508 -48.9085 33.5244 -19.7562 33.4159 25.2422 TIMING: 1836000 CPU: 4829.61, 0.00278087/step Wall: 4829.61, 0.00278087/step, 6.3064 hours remaining, 208.226562 MB of memory in use. ENERGY: 1836000 656.3953 1933.1126 1863.9568 109.1919 -212778.7409 18006.0095 0.0000 0.0000 34492.9555 -155717.1194 298.6082 -190210.0748 -155622.4253 299.9134 22.0522 51.7542 561958.7235 -0.6964 -0.6154 LDB: ============= START OF LOAD BALANCING ============== 4833.75 LDB: ============== END OF LOAD BALANCING =============== 4833.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4833.76 LDB: ============= START OF LOAD BALANCING ============== 4834.01 LDB: Largest compute 5787 load 0.023407 is 19.5% of average load 0.120212 LDB: Average compute 0.001369 is 1.1% of average load 0.120212 LDB: TIME 4834.02 LOAD: AVG 0.120212 MAX 0.165367 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.262 MB LDB: TIME 4834.02 LOAD: AVG 0.120212 MAX 0.165367 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.262 MB LDB: TIME 4834.02 LOAD: AVG 0.120212 MAX 0.165367 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.262 MB LDB: ============== END OF LOAD BALANCING =============== 4834.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4834.03 PRESSURE: 1837000 -9.36818 104.191 -0.857788 104.19 -219.546 205.715 -0.857811 205.714 14.6849 GPRESSURE: 1837000 8.83619 4.42815 46.8306 100.42 -144.774 264.181 -76.65 182.096 14.9261 PRESSAVG: 1837000 8.26528 -6.44283 30.8209 -6.44285 -4.76108 13.0946 30.8209 13.0946 -0.726448 GPRESSAVG: 1837000 8.36546 -6.39588 30.6619 -6.5925 -4.7055 12.5233 30.5729 13.3217 -0.91458 TIMING: 1837000 CPU: 4832.22, 0.00261134/step Wall: 4832.22, 0.00261134/step, 5.92121 hours remaining, 209.144531 MB of memory in use. ENERGY: 1837000 608.2412 1862.8848 1852.7009 109.5753 -212870.6225 18055.2830 0.0000 0.0000 34685.3850 -155696.5523 300.2740 -190381.9373 -155605.1418 299.2128 -71.4098 -40.3373 563122.4150 0.9259 0.9151 PRESSURE: 1838000 233.915 -205.068 -31.972 -205.069 92.2578 20.2398 -31.9727 20.242 -47.4022 GPRESSURE: 1838000 261.184 -123.962 14.6152 -184.042 106.508 65.2191 -98.4282 54.5557 2.31333 PRESSAVG: 1838000 19.8862 -4.90937 -1.55575 -4.90938 -9.91134 -27.8102 -1.55575 -27.8102 -4.02506 GPRESSAVG: 1838000 19.6808 -5.1712 -1.75786 -5.04029 -9.79285 -27.4626 -1.41029 -28.0719 -3.9033 TIMING: 1838000 CPU: 4834.83, 0.00261167/step Wall: 4834.83, 0.00261167/step, 5.92125 hours remaining, 209.347656 MB of memory in use. ENERGY: 1838000 682.2349 1838.9919 1883.3083 108.9720 -213150.4800 18381.1027 0.0000 0.0000 34751.4422 -155504.4281 300.8459 -190255.8702 -155407.6918 299.8073 92.9237 123.3350 561246.8845 1.9833 1.9949 PRESSURE: 1839000 -230.336 62.0442 98.5225 62.043 -73.8184 -39.909 98.5217 -39.9095 -56.1648 GPRESSURE: 1839000 -239.811 -12.6648 107.043 80.8207 37.8472 61.4379 114.981 -69.7657 -52.2344 PRESSAVG: 1839000 20.8494 9.19302 -7.99528 9.193 -8.45894 -33.1731 -7.99522 -33.173 18.521 GPRESSAVG: 1839000 20.9408 9.00973 -7.78584 9.41881 -8.39844 -33.0009 -8.0894 -33.0756 18.5865 TIMING: 1839000 CPU: 4837.44, 0.00260818/step Wall: 4837.44, 0.00260818/step, 5.91261 hours remaining, 209.347656 MB of memory in use. ENERGY: 1839000 663.7534 1882.0389 1870.8231 111.6894 -212360.3933 17922.7485 0.0000 0.0000 34515.7401 -155393.5998 298.8054 -189909.3399 -155297.5610 300.1272 -120.1065 -84.7328 562483.0006 10.3038 10.3763 PRESSURE: 1840000 -37.9329 -1.70695 36.1684 -1.7074 -151.677 185.99 36.1678 185.989 43.1993 GPRESSURE: 1840000 3.25961 82.7516 60.6043 -61.3172 -120.118 251.777 15.8282 96.0665 73.4621 PRESSAVG: 1840000 14.9544 20.9195 15.6487 20.9195 13.7365 -2.94755 15.6486 -2.9476 -13.0727 GPRESSAVG: 1840000 14.9784 21.1484 15.278 20.8303 13.7489 -2.68156 16.2168 -2.96252 -13.2859 TIMING: 1840000 CPU: 4840.05, 0.00260291/step Wall: 4840.05, 0.00260291/step, 5.89993 hours remaining, 209.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840000 603.0280 1864.6201 1875.1293 108.9384 -212263.2112 18049.9997 0.0000 0.0000 34547.0461 -155214.4496 299.0764 -189761.4958 -155117.6900 300.4811 -48.8036 -14.4653 564443.1920 5.2061 5.1471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1840000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1840000 WRITING COORDINATES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4844.27 LDB: ============== END OF LOAD BALANCING =============== 4844.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4844.27 LDB: ============= START OF LOAD BALANCING ============== 4844.53 LDB: Largest compute 5787 load 0.023954 is 19.9% of average load 0.120319 LDB: Average compute 0.001369 is 1.1% of average load 0.120319 LDB: TIME 4844.54 LOAD: AVG 0.120319 MAX 0.168783 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.145 MB LDB: TIME 4844.54 LOAD: AVG 0.120319 MAX 0.168783 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: TIME 4844.54 LOAD: AVG 0.120319 MAX 0.168783 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: ============== END OF LOAD BALANCING =============== 4844.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4844.54 PRESSURE: 1841000 -131.621 -132.645 58.7404 -132.645 -7.18071 79.2616 58.7403 79.2613 -32.7554 GPRESSURE: 1841000 -71.2426 -73.3378 78.1361 -118.205 -6.63005 136.145 67.8832 -46.8651 3.95495 PRESSAVG: 1841000 -15.6317 -11.9306 4.52617 -11.9306 5.56934 -15.9739 4.52616 -15.9739 -0.319151 GPRESSAVG: 1841000 -15.4781 -12.7167 4.65765 -11.8152 5.21494 -16.3811 4.18261 -16.011 -0.136049 TIMING: 1841000 CPU: 4842.74, 0.00269643/step Wall: 4842.74, 0.00269643/step, 6.11115 hours remaining, 209.402344 MB of memory in use. ENERGY: 1841000 626.9793 1895.3320 1862.0537 112.4411 -212662.9105 17995.9566 0.0000 0.0000 34597.5386 -155572.6093 299.5136 -190170.1479 -155471.5011 300.4456 -57.1856 -24.6392 560632.4254 -3.4605 -3.4664 PRESSURE: 1842000 -199.838 -142.115 -72.1064 -142.115 -174.092 -5.02385 -72.1068 -5.02385 107.806 GPRESSURE: 1842000 -186.188 -78.5701 -70.1167 -145.261 -124.865 69.2549 -30.0459 -44.7373 142.46 PRESSAVG: 1842000 -24.2021 -9.79568 4.89016 -9.79568 -15.6468 -8.4052 4.89019 -8.40525 20.4547 GPRESSAVG: 1842000 -24.4003 -9.11994 4.78441 -10.3282 -15.0252 -8.12182 4.78799 -8.07257 20.2981 TIMING: 1842000 CPU: 4845.35, 0.00260602/step Wall: 4845.35, 0.00260602/step, 5.90553 hours remaining, 209.472656 MB of memory in use. ENERGY: 1842000 639.5033 1893.4156 1882.8800 108.6129 -212680.6853 17978.1538 0.0000 0.0000 34597.0083 -155581.1114 299.5090 -190178.1197 -155475.7671 299.6857 -88.7081 -56.1976 561292.1161 -6.4647 -6.3758 PRESSURE: 1843000 303.998 117.37 -125.54 117.37 -9.49046 -269.77 -125.54 -269.771 -103.678 GPRESSURE: 1843000 318.459 123.2 -107.821 42.0085 82.1047 -216.848 -73.3906 -296.045 -119.988 PRESSAVG: 1843000 2.87424 -4.22323 -47.4893 -4.22322 -3.04808 -26.0939 -47.4893 -26.0939 1.12589 GPRESSAVG: 1843000 3.0599 -4.00637 -47.2779 -3.91295 -3.39704 -26.4423 -47.4823 -25.9678 1.01665 TIMING: 1843000 CPU: 4847.95, 0.00260236/step Wall: 4847.95, 0.00260236/step, 5.89652 hours remaining, 209.472656 MB of memory in use. ENERGY: 1843000 658.3444 1937.0461 1841.3066 100.0520 -213201.2394 18332.9962 0.0000 0.0000 34633.5367 -155697.9574 299.8252 -190331.4942 -155602.6437 299.6822 63.6097 93.5253 563395.3776 0.3173 0.2265 PRESSURE: 1844000 174.433 120.255 -51.5392 120.253 306.632 -20.7958 -51.5402 -20.7965 48.8474 GPRESSURE: 1844000 234.901 155.863 -86.7035 -4.29892 302.358 -61.3029 -77.3417 -50.2762 101.057 PRESSAVG: 1844000 25.1942 11.8775 -1.62573 11.8774 2.22967 -0.391134 -1.62577 -0.391099 -5.28893 GPRESSAVG: 1844000 25.3363 12.2883 -1.94101 11.3786 2.34701 -0.458962 -1.24151 -0.493183 -5.57961 TIMING: 1844000 CPU: 4850.55, 0.00259908/step Wall: 4850.55, 0.00259908/step, 5.88835 hours remaining, 209.472656 MB of memory in use. ENERGY: 1844000 633.9509 1864.3941 1832.0134 110.7503 -213335.0317 18468.2784 0.0000 0.0000 34534.6959 -155890.9487 298.9695 -190425.6446 -155801.2681 299.0991 176.6373 212.7720 560907.4509 7.3783 7.3679 LDB: ============= START OF LOAD BALANCING ============== 4854.69 LDB: ============== END OF LOAD BALANCING =============== 4854.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4854.7 LDB: ============= START OF LOAD BALANCING ============== 4854.96 LDB: Largest compute 5787 load 0.022925 is 19.1% of average load 0.120325 LDB: Average compute 0.001371 is 1.1% of average load 0.120325 LDB: TIME 4854.96 LOAD: AVG 0.120325 MAX 0.168256 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.973 MB LDB: TIME 4854.96 LOAD: AVG 0.120325 MAX 0.168256 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 4854.96 LOAD: AVG 0.120325 MAX 0.168256 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: ============== END OF LOAD BALANCING =============== 4854.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4854.97 PRESSURE: 1845000 -36.2415 -166.035 31.0543 -166.034 -148.763 -71.0713 31.0547 -71.0706 -174.936 GPRESSURE: 1845000 -46.3605 -207.26 36.9186 -222.418 -58.0298 -61.61 -20.6667 -71.2107 -165.314 PRESSAVG: 1845000 55.2212 -7.90714 -5.73536 -7.90712 -40.516 -21.4895 -5.73532 -21.4895 -14.9502 GPRESSAVG: 1845000 55.1669 -8.50039 -5.80906 -7.21418 -40.7787 -21.536 -5.77284 -21.2597 -14.6242 TIMING: 1845000 CPU: 4853.17, 0.00262476/step Wall: 4853.17, 0.00262476/step, 5.94581 hours remaining, 208.632812 MB of memory in use. ENERGY: 1845000 654.4239 1914.4871 1871.3766 103.8270 -212450.9729 17910.3631 0.0000 0.0000 34527.4169 -155469.0784 298.9065 -189996.4953 -155375.7516 298.9993 -119.9804 -89.9013 561637.9686 -0.0817 -0.0787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1845000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1845000 WRITING COORDINATES TO RESTART FILE AT STEP 1845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1846000 -116.045 15.1225 200.86 15.1207 48.8716 -106.162 200.86 -106.162 -414.424 GPRESSURE: 1846000 -145.597 38.8171 227.63 -24.1603 117.147 -134.87 223.878 -94.6388 -355.342 PRESSAVG: 1846000 -6.60784 -3.09697 -14.0116 -3.097 21.8163 -12.0074 -14.0115 -12.0075 -22.317 GPRESSAVG: 1846000 -6.41604 -2.81864 -14.1345 -3.93569 21.9768 -11.748 -13.9711 -12.5499 -22.5345 TIMING: 1846000 CPU: 4855.87, 0.00269665/step Wall: 4855.87, 0.00269665/step, 6.10791 hours remaining, 208.890625 MB of memory in use. ENERGY: 1846000 616.7634 1875.4434 1835.1909 105.5630 -212463.1300 17940.6647 0.0000 0.0000 34813.1398 -155276.3648 301.3800 -190089.5046 -155181.3477 300.2907 -160.5323 -127.9305 562948.7421 -2.3695 -2.3246 PRESSURE: 1847000 112.737 48.3656 10.9921 48.3663 -244.889 122.105 10.9924 122.105 47.9274 GPRESSURE: 1847000 174.961 7.40047 82.235 30.5849 -205.712 106.753 -17.7323 116.152 39.8366 PRESSAVG: 1847000 8.9701 18.9995 -18.4196 18.9995 -5.14752 -0.502633 -18.4197 -0.502619 1.49527 GPRESSAVG: 1847000 9.13166 19.1064 -18.0667 19.5299 -5.08151 -0.437705 -18.5202 -0.301199 1.16497 TIMING: 1847000 CPU: 4858.46, 0.00259249/step Wall: 4858.46, 0.00259249/step, 5.87127 hours remaining, 208.890625 MB of memory in use. ENERGY: 1847000 664.6803 1837.6473 1824.0758 112.9882 -212674.2910 18109.5143 0.0000 0.0000 34645.4906 -155479.8946 299.9287 -190125.3852 -155382.1518 300.6480 -28.0749 3.0287 561404.2263 1.7726 1.7384 PRESSURE: 1848000 -111.488 -45.5968 216.168 -45.5983 30.4834 24.0827 216.168 24.0824 199.815 GPRESSURE: 1848000 -46.4934 -104.151 188.052 -7.16517 43.1594 -27.0297 315.828 36.0924 211.787 PRESSAVG: 1848000 2.28267 -5.57995 18.0783 -5.58001 24.5805 -18.5867 18.0783 -18.5867 -34.5355 GPRESSAVG: 1848000 2.16527 -5.73078 17.8206 -5.79447 24.498 -18.8528 18.0787 -18.6397 -34.4118 TIMING: 1848000 CPU: 4861.06, 0.00260035/step Wall: 4861.06, 0.00260035/step, 5.88836 hours remaining, 208.890625 MB of memory in use. ENERGY: 1848000 651.0493 1888.0754 1861.4801 100.5186 -213015.3427 18210.2014 0.0000 0.0000 34602.3952 -155701.6227 299.5556 -190304.0179 -155611.0849 299.7317 39.6036 69.4842 561311.9883 -2.5574 -2.5828 LDB: ============= START OF LOAD BALANCING ============== 4865.21 LDB: ============== END OF LOAD BALANCING =============== 4865.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4865.21 LDB: ============= START OF LOAD BALANCING ============== 4865.47 LDB: Largest compute 5787 load 0.023199 is 19.3% of average load 0.120285 LDB: Average compute 0.001367 is 1.1% of average load 0.120285 LDB: TIME 4865.48 LOAD: AVG 0.120285 MAX 0.168444 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.383 MB LDB: TIME 4865.48 LOAD: AVG 0.120285 MAX 0.168444 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.453 MB LDB: TIME 4865.48 LOAD: AVG 0.120285 MAX 0.168444 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4865.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4865.48 PRESSURE: 1849000 94.6149 30.0612 -6.85817 30.0627 315.446 172.313 -6.85789 172.312 170.738 GPRESSURE: 1849000 185.021 -6.77182 -11.8135 -38.4066 338.488 176.973 -41.2575 194.57 157.95 PRESSAVG: 1849000 32.1077 -10.3008 -6.8928 -10.3008 -14.3816 18.728 -6.89281 18.728 1.40428 GPRESSAVG: 1849000 31.8994 -10.2226 -6.67378 -10.4261 -14.4979 18.8279 -6.85658 18.5611 1.43514 TIMING: 1849000 CPU: 4863.68, 0.0026173/step Wall: 4863.68, 0.0026173/step, 5.92601 hours remaining, 209.968750 MB of memory in use. ENERGY: 1849000 661.0650 1877.0853 1878.9849 92.9700 -213159.3230 18350.8669 0.0000 0.0000 34655.5133 -155642.8376 300.0154 -190298.3509 -155552.2523 299.5230 193.5997 227.1531 560685.3090 6.3768 6.2789 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1850000 WRITING COORDINATES TO RESTART FILE AT STEP 1850000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1850000 -177.041 -67.0068 65.5938 -67.0068 52.0991 97.3756 65.5952 97.3764 -0.71308 GPRESSURE: 1850000 -94.759 6.80147 33.6666 16.809 104.246 86.3261 48.4859 0.691625 -26.8287 PRESSAVG: 1850000 62.7053 -12.3989 -46.6549 -12.3989 -25.5272 -21.1687 -46.6549 -21.1687 -46.1211 GPRESSAVG: 1850000 62.5668 -12.2202 -46.9061 -12.0553 -25.2879 -21.2427 -46.8228 -21.2345 -46.3891 TIMING: 1850000 CPU: 4866.29, 0.00261331/step Wall: 4866.29, 0.00261331/step, 5.91625 hours remaining, 210.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850000 632.1420 1907.7029 1861.6499 103.9150 -212861.6590 18085.8492 0.0000 0.0000 34452.1714 -155818.2286 298.2551 -190270.4000 -155720.4182 298.7667 -41.8851 -5.7806 561580.1281 -2.9810 -3.0367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1850000 WRITING VELOCITIES TO RESTART FILE AT STEP 1850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1851000 -30.635 76.4099 -29.9588 76.4088 92.2218 -4.73404 -29.9594 -4.73511 145.954 GPRESSURE: 1851000 -11.3144 71.0261 -49.5345 49.6301 109.192 58.6002 -40.5289 35.2165 209.859 PRESSAVG: 1851000 29.1849 -6.42298 13.3182 -6.423 24.7234 -8.63568 13.3182 -8.63567 -51.0098 GPRESSAVG: 1851000 29.3535 -6.96242 13.5788 -6.5304 24.4636 -8.70724 13.1392 -8.60924 -50.6612 TIMING: 1851000 CPU: 4868.9, 0.00260783/step Wall: 4868.9, 0.00260783/step, 5.90311 hours remaining, 210.167969 MB of memory in use. ENERGY: 1851000 633.1460 1835.3883 1853.2305 111.1343 -213218.5663 18484.6228 0.0000 0.0000 34846.8527 -155454.1916 301.6719 -190301.0443 -155359.6891 299.4845 69.1802 102.5790 562663.3548 0.9662 1.0520 PRESSURE: 1852000 -51.5772 26.4792 -80.4689 26.4782 -71.7279 -16.9775 -80.4693 -16.9779 159.355 GPRESSURE: 1852000 -46.2548 89.2618 -40.396 -14.2937 -29.9564 12.2938 -45.235 -5.54906 219.067 PRESSAVG: 1852000 -19.889 13.3651 -24.4397 13.3651 14.3422 25.2345 -24.4397 25.2345 -4.77502 GPRESSAVG: 1852000 -20.2635 13.6839 -24.6415 13.1627 14.6572 25.198 -24.2001 25.3827 -4.89322 TIMING: 1852000 CPU: 4871.5, 0.0025987/step Wall: 4871.5, 0.0025987/step, 5.88171 hours remaining, 210.167969 MB of memory in use. ENERGY: 1852000 635.7009 1881.0640 1836.5336 100.3988 -213161.7245 18351.0479 0.0000 0.0000 34601.2597 -155755.7197 299.5458 -190356.9793 -155663.5781 299.7412 12.0166 47.6187 562322.6741 -3.4406 -3.4998 LDB: ============= START OF LOAD BALANCING ============== 4875.64 LDB: ============== END OF LOAD BALANCING =============== 4875.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4875.65 LDB: ============= START OF LOAD BALANCING ============== 4875.91 LDB: Largest compute 5787 load 0.022838 is 19.0% of average load 0.120074 LDB: Average compute 0.001366 is 1.1% of average load 0.120074 LDB: TIME 4875.91 LOAD: AVG 0.120074 MAX 0.167086 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.996 MB LDB: TIME 4875.91 LOAD: AVG 0.120074 MAX 0.167086 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: TIME 4875.91 LOAD: AVG 0.120074 MAX 0.167086 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: ============== END OF LOAD BALANCING =============== 4875.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4875.92 PRESSURE: 1853000 12.5165 158.651 43.4715 158.651 55.0849 8.50256 43.4711 8.50238 -9.55581 GPRESSURE: 1853000 30.4237 110.577 -47.3923 107.007 51.5709 14.8621 -20.3803 56.3156 81.4462 PRESSAVG: 1853000 -21.9813 2.90507 32.1885 2.90505 -12.0933 28.2875 32.1885 28.2876 40.6878 GPRESSAVG: 1853000 -21.961 2.69997 32.1817 3.18211 -12.1354 28.6003 31.869 28.0286 40.6948 TIMING: 1853000 CPU: 4874.12, 0.0026217/step Wall: 4874.12, 0.0026217/step, 5.93305 hours remaining, 209.636719 MB of memory in use. ENERGY: 1853000 647.1739 1898.4585 1864.8099 109.2390 -212478.4996 17974.8552 0.0000 0.0000 34623.7642 -155360.1989 299.7406 -189983.9631 -155264.0774 300.1237 19.3485 54.4803 561346.5000 2.2044 2.1995 PRESSURE: 1854000 -78.8997 103.537 -36.4971 103.538 57.679 -27.6271 -36.4972 -27.6272 49.7975 GPRESSURE: 1854000 -106.079 44.7171 12.1589 183.801 91.0004 -36.863 -58.358 -40.1861 150.818 PRESSAVG: 1854000 -6.06555 5.82275 -20.0363 5.82278 -8.37373 -32.0283 -20.0363 -32.0283 12.7347 GPRESSAVG: 1854000 -5.98199 5.96942 -20.0475 5.77511 -8.68871 -31.9267 -20.2247 -31.8937 12.8459 TIMING: 1854000 CPU: 4876.72, 0.00259622/step Wall: 4876.72, 0.00259622/step, 5.87466 hours remaining, 209.839844 MB of memory in use. ENERGY: 1854000 673.6682 1846.3039 1856.2202 113.6823 -212842.9529 18245.6391 0.0000 0.0000 34554.9460 -155552.4932 299.1448 -190107.4392 -155462.1358 299.6857 9.5256 45.2465 562323.1801 -0.5682 -0.6083 PRESSURE: 1855000 -115.855 -105.256 -197.256 -105.257 -171.439 242.427 -197.255 242.427 -319.578 GPRESSURE: 1855000 -94.6113 -105.881 -86.7868 -72.8279 -152.282 271.95 -230.821 220.669 -253.462 PRESSAVG: 1855000 -27.0858 25.7063 -22.489 25.7063 21.2787 9.66865 -22.4889 9.66865 7.48146 GPRESSAVG: 1855000 -26.9118 25.9172 -22.5712 25.4489 21.0787 9.53111 -22.2528 9.64986 7.35823 TIMING: 1855000 CPU: 4879.31, 0.00259578/step Wall: 4879.31, 0.00259578/step, 5.87295 hours remaining, 209.839844 MB of memory in use. ENERGY: 1855000 632.2343 1865.3115 1837.7822 105.3534 -212956.2193 18033.2318 0.0000 0.0000 34514.7441 -155967.5620 298.7968 -190482.3061 -155866.1251 299.6419 -202.2907 -166.7850 562427.8675 0.5581 0.5084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1855000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1855000 WRITING COORDINATES TO RESTART FILE AT STEP 1855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1856000 64.284 -53.0445 222.197 -53.0446 -215.387 -97.2932 222.196 -97.2927 -244.156 GPRESSURE: 1856000 57.3086 13.4635 250.708 -143.761 -143.949 -70.8145 225.637 -83.9808 -204.291 PRESSAVG: 1856000 9.28975 25.9033 -14.3403 25.9033 -10.6437 9.44209 -14.3403 9.44212 4.40689 GPRESSAVG: 1856000 8.98927 26.0517 -13.6729 25.976 -10.4873 9.48642 -14.9484 9.48899 4.69339 TIMING: 1856000 CPU: 4882.01, 0.00270021/step Wall: 4882.01, 0.00270021/step, 6.10848 hours remaining, 209.839844 MB of memory in use. ENERGY: 1856000 679.6168 1904.6337 1854.7394 95.5519 -213048.5533 18095.6361 0.0000 0.0000 34478.6642 -155939.7112 298.4844 -190418.3754 -155848.6883 298.9633 -131.7530 -96.9772 562290.2457 1.0177 1.0651 LDB: ============= START OF LOAD BALANCING ============== 4886.16 LDB: ============== END OF LOAD BALANCING =============== 4886.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4886.16 LDB: ============= START OF LOAD BALANCING ============== 4886.42 LDB: Largest compute 5795 load 0.021880 is 18.2% of average load 0.120127 LDB: Average compute 0.001369 is 1.1% of average load 0.120127 LDB: TIME 4886.42 LOAD: AVG 0.120127 MAX 0.167423 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.742 MB LDB: TIME 4886.43 LOAD: AVG 0.120127 MAX 0.167423 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.746 MB LDB: TIME 4886.43 LOAD: AVG 0.120127 MAX 0.167423 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.746 MB LDB: ============== END OF LOAD BALANCING =============== 4886.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4886.43 PRESSURE: 1857000 24.0156 31.2532 130.713 31.2521 203.74 30.9944 130.713 30.9943 9.39893 GPRESSURE: 1857000 35.7814 15.0869 248.187 66.0713 230.097 94.4677 167.225 13.5763 70.517 PRESSAVG: 1857000 28.4524 38.7318 2.1856 38.7318 14.524 11.6908 2.18558 11.6908 -20.3603 GPRESSAVG: 1857000 28.7843 38.9004 1.88116 38.5337 14.3143 11.8018 2.93823 11.7069 -20.4404 TIMING: 1857000 CPU: 4884.63, 0.00261683/step Wall: 4884.63, 0.00261683/step, 5.91912 hours remaining, 211.320312 MB of memory in use. ENERGY: 1857000 664.9557 1874.0546 1852.2025 105.2549 -213421.1159 18527.6098 0.0000 0.0000 34527.7708 -155869.2677 298.9096 -190397.0385 -155773.4954 298.8296 79.0515 112.1317 562634.3090 7.5387 7.5527 PRESSURE: 1858000 -232.927 7.22403 8.4646 7.22435 -59.767 -54.1947 8.46378 -54.1958 -28.717 GPRESSURE: 1858000 -116.098 -40.3653 10.1929 -43.6256 -98.8147 -162.543 -10.9307 -34.5265 -4.57341 PRESSAVG: 1858000 -4.70092 17.4228 1.84175 17.4228 31.1751 13.259 1.84172 13.259 -9.10974 GPRESSAVG: 1858000 -4.81509 16.8223 2.17317 17.7892 31.1996 13.0589 1.46637 13.4526 -9.08986 TIMING: 1858000 CPU: 4887.22, 0.00259345/step Wall: 4887.22, 0.00259345/step, 5.86551 hours remaining, 211.320312 MB of memory in use. ENERGY: 1858000 682.3702 1901.0391 1846.2696 109.1058 -212833.7123 17964.2573 0.0000 0.0000 34574.7719 -155755.8985 299.3165 -190330.6704 -155653.6659 299.0809 -107.1370 -73.1620 562407.6040 5.7882 5.7649 PRESSURE: 1859000 -64.2438 48.5189 -79.8257 48.5187 -359.066 124.262 -79.8256 124.262 -297.585 GPRESSURE: 1859000 -76.6935 86.22 -107.201 24.7152 -289.643 181.193 -156.037 115.861 -264.75 PRESSAVG: 1859000 3.77927 14.333 -17.8262 14.333 -1.85514 5.7153 -17.8263 5.71535 -20.976 GPRESSAVG: 1859000 3.40133 14.6787 -17.808 14.4392 -1.74502 5.93595 -17.5837 5.34152 -21.1579 TIMING: 1859000 CPU: 4889.82, 0.00259325/step Wall: 4889.82, 0.00259325/step, 5.86436 hours remaining, 211.320312 MB of memory in use. ENERGY: 1859000 614.1802 1942.2765 1841.7615 100.7281 -212524.8043 17813.1785 0.0000 0.0000 34483.5287 -155729.1508 298.5266 -190212.6795 -155622.5938 299.0406 -240.2984 -210.3623 562732.6725 -6.3506 -6.5005 PRESSURE: 1860000 182.193 -77.5984 -112.581 -77.5979 -172.716 -35.5851 -112.58 -35.5841 302.027 GPRESSURE: 1860000 155.378 -91.306 -218.978 -112.48 -112.956 -50.983 -118.094 -37.4196 363.5 PRESSAVG: 1860000 7.04172 -1.37271 -10.5808 -1.37268 -30.7048 1.49798 -10.5808 1.49803 38.8464 GPRESSAVG: 1860000 6.98774 -1.20544 -10.4319 -1.95855 -30.9389 1.3806 -10.7271 1.87362 39.0976 TIMING: 1860000 CPU: 4892.41, 0.00259458/step Wall: 4892.41, 0.00259458/step, 5.86663 hours remaining, 211.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860000 631.4908 1887.0229 1879.2183 116.7414 -213234.2253 18447.2618 0.0000 0.0000 34431.7873 -155840.7029 298.0786 -190272.4902 -155746.8534 298.6810 103.8345 135.3073 562393.2029 5.0611 5.0488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1860000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1860000 WRITING COORDINATES TO RESTART FILE AT STEP 1860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4897.04 LDB: ============== END OF LOAD BALANCING =============== 4897.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4897.04 LDB: ============= START OF LOAD BALANCING ============== 4897.29 LDB: Largest compute 5796 load 0.021620 is 18.0% of average load 0.120311 LDB: Average compute 0.001366 is 1.1% of average load 0.120311 LDB: TIME 4897.3 LOAD: AVG 0.120311 MAX 0.166901 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.387 MB LDB: TIME 4897.3 LOAD: AVG 0.120311 MAX 0.166901 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.586 MB LDB: TIME 4897.3 LOAD: AVG 0.120311 MAX 0.166901 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4897.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4897.31 PRESSURE: 1861000 -201.634 -26.5192 -19.339 -26.5195 -100.672 -120.072 -19.3392 -120.074 12.3945 GPRESSURE: 1861000 -179.549 -92.2076 -30.4711 42.7811 -23.9816 -123.73 0.093124 -22.9715 4.95449 PRESSAVG: 1861000 -15.5316 -42.5713 -12.1692 -42.5712 10.0598 17.9637 -12.1692 17.9637 -4.02558 GPRESSAVG: 1861000 -15.1572 -42.6094 -12.6503 -42.4452 10.2797 18.1595 -11.8124 17.5166 -4.52951 TIMING: 1861000 CPU: 4895.5, 0.00308975/step Wall: 4895.5, 0.00308975/step, 6.9854 hours remaining, 209.332031 MB of memory in use. ENERGY: 1861000 658.9143 1913.6844 1848.8363 102.6032 -212803.2614 18085.4870 0.0000 0.0000 34501.1970 -155692.5392 298.6795 -190193.7362 -155603.0313 299.3029 -96.6370 -66.1920 563517.6824 -3.1658 -3.1356 PRESSURE: 1862000 143.148 47.8819 130.309 47.8826 52.2834 77.8039 130.309 77.8045 343.575 GPRESSURE: 1862000 224.695 52.8959 92.52 5.56427 42.4988 109.589 97.6363 97.6066 347.587 PRESSAVG: 1862000 26.1527 -21.3652 20.7642 -21.3652 -32.7664 39.2968 20.7641 39.2968 16.2477 GPRESSAVG: 1862000 25.977 -21.4811 20.9019 -20.8127 -32.8306 38.7634 20.1394 39.8576 16.1922 TIMING: 1862000 CPU: 4898.11, 0.00260619/step Wall: 4898.11, 0.00260619/step, 5.89144 hours remaining, 209.535156 MB of memory in use. ENERGY: 1862000 648.4644 1859.6890 1863.0223 104.2394 -213286.7554 18422.6516 0.0000 0.0000 34706.8741 -155681.8146 300.4601 -190388.6887 -155587.0132 299.3229 179.6689 204.9270 560893.0278 3.2113 3.1129 PRESSURE: 1863000 95.6177 44.906 9.24883 44.9069 -7.9971 0.38111 9.24819 0.379754 39.6584 GPRESSURE: 1863000 132.726 69.6891 27.2833 2.35643 -22.6369 4.37075 -27.7842 23.4245 117.924 PRESSAVG: 1863000 -63.3353 -4.13589 8.2382 -4.13591 -3.04221 6.5664 8.23821 6.56638 62.4118 GPRESSAVG: 1863000 -63.2983 -3.45634 7.76542 -4.63654 -3.0579 6.75026 8.51486 6.28367 62.4988 TIMING: 1863000 CPU: 4900.72, 0.00260989/step Wall: 4900.72, 0.00260989/step, 5.89909 hours remaining, 209.535156 MB of memory in use. ENERGY: 1863000 603.0085 1864.0721 1854.9207 102.5568 -212971.9944 18170.5777 0.0000 0.0000 34754.1997 -155622.6589 300.8698 -190376.8586 -155528.9980 299.7933 42.4263 76.0043 560895.8473 -1.3219 -1.2858 PRESSURE: 1864000 35.9623 240.905 81.8205 240.905 9.7134 136.036 81.8204 136.037 -25.301 GPRESSURE: 1864000 81.7505 206.4 -11.4192 244.493 58.0066 67.0941 118.931 121.237 -20.9402 PRESSAVG: 1864000 16.5477 15.1334 50.8287 15.1334 -18.7632 7.73406 50.8287 7.73406 5.27335 GPRESSAVG: 1864000 16.7649 14.4169 51.4062 15.496 -18.7602 7.76937 50.8354 7.72484 5.2982 TIMING: 1864000 CPU: 4903.32, 0.00260162/step Wall: 4903.32, 0.00260162/step, 5.87966 hours remaining, 209.535156 MB of memory in use. ENERGY: 1864000 650.2681 1853.1339 1860.9347 110.8137 -212938.3688 18185.0512 0.0000 0.0000 34755.6605 -155522.5066 300.8824 -190278.1671 -155429.8583 299.1662 6.7916 39.6056 563144.9028 1.0193 1.1009 LDB: ============= START OF LOAD BALANCING ============== 4907.46 LDB: ============== END OF LOAD BALANCING =============== 4907.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4907.46 LDB: ============= START OF LOAD BALANCING ============== 4907.72 LDB: Largest compute 5796 load 0.022934 is 19.1% of average load 0.120251 LDB: Average compute 0.001369 is 1.1% of average load 0.120251 LDB: TIME 4907.72 LOAD: AVG 0.120251 MAX 0.166729 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.492 MB LDB: TIME 4907.73 LOAD: AVG 0.120251 MAX 0.166729 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: TIME 4907.73 LOAD: AVG 0.120251 MAX 0.166729 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4907.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4907.73 PRESSURE: 1865000 71.1259 302.238 5.69262 302.238 125.307 -36.8328 5.69317 -36.8325 -63.3441 GPRESSURE: 1865000 149.554 299.406 10.7446 266.136 141.319 -22.1136 18.4914 -76.5317 -57.5876 PRESSAVG: 1865000 40.432 44.0905 40.0111 44.0905 -18.4726 11.8043 40.0111 11.8043 -10.2741 GPRESSAVG: 1865000 40.4941 44.1933 39.8991 43.925 -18.4029 12.159 39.4609 11.6966 -10.3635 TIMING: 1865000 CPU: 4905.93, 0.00261337/step Wall: 4905.93, 0.00261337/step, 5.90549 hours remaining, 210.160156 MB of memory in use. ENERGY: 1865000 621.1806 1898.2825 1841.6008 111.6313 -213160.3532 18265.4413 0.0000 0.0000 34402.0247 -156020.1918 297.8210 -190422.2165 -155932.0737 299.6810 44.3629 77.7618 562394.0558 3.8951 3.9092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1865000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1865000 WRITING COORDINATES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1866000 159.724 -103.26 -67.3887 -103.26 -12.8488 104.617 -67.3889 104.617 -260.472 GPRESSURE: 1866000 159.248 -118.517 -111.727 -15.9842 29.0421 22.9916 -32.1024 90.7014 -191.209 PRESSAVG: 1866000 -7.37067 19.4146 18.1336 19.4146 9.2084 -21.0436 18.1336 -21.0437 -8.19599 GPRESSAVG: 1866000 -7.60348 19.1562 18.3214 19.2758 9.22279 -21.7904 18.511 -20.5387 -8.05593 TIMING: 1866000 CPU: 4908.55, 0.00262106/step Wall: 4908.55, 0.00262106/step, 5.92213 hours remaining, 210.363281 MB of memory in use. ENERGY: 1866000 673.1581 1832.1008 1862.9075 102.3527 -212820.4626 18150.2346 0.0000 0.0000 34359.6958 -155840.0131 297.4545 -190199.7089 -155737.6355 298.3441 -37.8654 -0.9730 563282.5183 -2.1194 -2.1455 PRESSURE: 1867000 361.63 95.2679 -146.101 95.2687 59.4091 -57.9797 -146.102 -57.9801 131.722 GPRESSURE: 1867000 358.18 18.1084 -73.2015 91.8951 125.221 -49.0523 -198.205 -131.922 170.005 PRESSAVG: 1867000 2.75839 -18.3463 -12.4631 -18.3463 21.1029 0.344474 -12.4631 0.344461 -18.3644 GPRESSAVG: 1867000 2.9808 -18.1456 -12.829 -18.4806 21.1453 0.643819 -12.5363 -0.0230327 -18.5801 TIMING: 1867000 CPU: 4911.15, 0.00259466/step Wall: 4911.15, 0.00259466/step, 5.86178 hours remaining, 210.363281 MB of memory in use. ENERGY: 1867000 668.9631 1866.4687 1868.0178 99.6134 -213042.7075 18335.2786 0.0000 0.0000 34350.3309 -155854.0350 297.3735 -190204.3659 -155762.6745 298.6719 184.2539 217.8022 560288.7138 1.8323 1.8486 PRESSURE: 1868000 -318.055 -50.9125 -27.4727 -50.9125 22.7185 18.4403 -27.4731 18.4428 -422.177 GPRESSURE: 1868000 -301.475 -106.128 -109.953 -92.946 12.1268 6.26984 -1.84595 14.4017 -318.515 PRESSAVG: 1868000 8.48219 2.07036 -20.1709 2.07036 -17.1965 18.0582 -20.171 18.0582 -1.20851 GPRESSAVG: 1868000 8.38601 1.91273 -20.0876 2.501 -17.3355 18.3428 -20.049 17.9479 -0.967633 TIMING: 1868000 CPU: 4913.75, 0.00259854/step Wall: 4913.75, 0.00259854/step, 5.86982 hours remaining, 210.363281 MB of memory in use. ENERGY: 1868000 632.8167 1931.6300 1875.2529 100.7325 -212649.4185 17770.4768 0.0000 0.0000 34653.2844 -155685.2253 299.9961 -190338.5097 -155594.5812 299.0224 -239.1712 -202.6208 562577.0081 -3.3076 -3.3057 LDB: ============= START OF LOAD BALANCING ============== 4917.89 LDB: ============== END OF LOAD BALANCING =============== 4917.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4917.9 LDB: ============= START OF LOAD BALANCING ============== 4918.16 LDB: Largest compute 5787 load 0.023754 is 19.8% of average load 0.120236 LDB: Average compute 0.001367 is 1.1% of average load 0.120236 LDB: TIME 4918.16 LOAD: AVG 0.120236 MAX 0.16894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.551 MB LDB: TIME 4918.16 LOAD: AVG 0.120236 MAX 0.16894 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: TIME 4918.16 LOAD: AVG 0.120236 MAX 0.16894 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: ============== END OF LOAD BALANCING =============== 4918.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4918.17 PRESSURE: 1869000 124.603 175.921 -81.3059 175.922 -60.8898 2.29593 -81.3036 2.29426 -1.99564 GPRESSURE: 1869000 128.782 170.267 -88.7709 149.802 -6.68707 17.4423 -112.359 -60.2825 35.5978 PRESSAVG: 1869000 5.3465 19.6336 -29.6801 19.6336 -7.16746 -2.47236 -29.68 -2.47237 8.69418 GPRESSAVG: 1869000 5.42558 19.6132 -30.024 19.6302 -7.23074 -2.47392 -29.76 -2.05169 8.82621 TIMING: 1869000 CPU: 4916.36, 0.00261144/step Wall: 4916.36, 0.00261144/step, 5.89822 hours remaining, 209.847656 MB of memory in use. ENERGY: 1869000 677.2698 1894.3591 1846.0354 110.5761 -212848.1891 18269.6229 0.0000 0.0000 34778.3568 -155271.9691 301.0789 -190050.3258 -155176.5412 299.8880 20.5725 52.5643 563622.0771 2.2911 2.3404 PRESSURE: 1870000 -212.66 -40.1747 22.4826 -40.1749 127.786 7.12754 22.4833 7.12763 -108.166 GPRESSURE: 1870000 -184.73 -20.352 -27.9549 27.7481 137.583 -6.74442 43.2332 34.154 -40.2228 PRESSAVG: 1870000 -8.85584 -8.69697 15.0747 -8.697 14.0153 2.60465 15.0747 2.60465 -4.34172 GPRESSAVG: 1870000 -8.5963 -8.81985 14.8869 -8.8212 14.0736 2.32514 15.1211 2.32559 -4.46361 TIMING: 1870000 CPU: 4918.96, 0.00259759/step Wall: 4918.96, 0.00259759/step, 5.86622 hours remaining, 210.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870000 667.3692 1859.5346 1858.2583 111.9809 -213155.8990 18219.0056 0.0000 0.0000 34614.0371 -155825.7132 299.6564 -190439.7503 -155730.3163 300.2722 -64.3465 -29.1234 562732.9817 0.2726 0.3379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1870000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1870000 WRITING COORDINATES TO RESTART FILE AT STEP 1870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1871000 -169.837 20.5841 57.0012 20.5833 -145.495 -71.3999 57.0018 -71.401 -231.218 GPRESSURE: 1871000 -108.643 -48.3275 -19.4989 114.918 -152.058 -87.5875 1.3047 -55.8793 -179.583 PRESSAVG: 1871000 -11.4778 40.3454 -7.7629 40.3455 25.3926 10.7269 -7.76291 10.7269 -1.41968 GPRESSAVG: 1871000 -11.4257 40.1735 -7.227 40.1812 25.3164 11.1853 -7.85093 10.3503 -1.41937 TIMING: 1871000 CPU: 4921.88, 0.00292123/step Wall: 4921.88, 0.00292123/step, 6.5963 hours remaining, 210.433594 MB of memory in use. ENERGY: 1871000 665.4027 1920.3758 1848.4165 106.2539 -213010.3910 17954.1464 0.0000 0.0000 34562.0283 -155953.7673 299.2061 -190515.7957 -155859.8728 298.3448 -182.1832 -146.7614 562270.2192 4.1650 4.1571 PRESSURE: 1872000 -258.646 -23.1529 -1.9745 -23.1521 108.582 132.302 -1.97278 132.303 -0.716903 GPRESSURE: 1872000 -185.109 51.2527 -27.5302 -95.1567 96.4724 186.739 63.7622 65.9041 31.3758 PRESSAVG: 1872000 33.4904 12.1578 -6.62743 12.1579 -42.474 18.5409 -6.62742 18.5409 12.1858 GPRESSAVG: 1872000 33.4405 12.416 -6.49034 12.1901 -42.82 18.3089 -6.63723 18.7511 12.3998 TIMING: 1872000 CPU: 4924.47, 0.00259598/step Wall: 4924.47, 0.00259598/step, 5.86116 hours remaining, 210.433594 MB of memory in use. ENERGY: 1872000 636.0473 1873.9395 1853.3260 100.2539 -213127.4290 18118.6615 0.0000 0.0000 34618.8930 -155926.3077 299.6984 -190545.2007 -155831.5624 299.0159 -50.2603 -19.0870 561999.1742 1.0674 1.0068 LDB: ============= START OF LOAD BALANCING ============== 4928.62 LDB: ============== END OF LOAD BALANCING =============== 4928.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4928.62 LDB: ============= START OF LOAD BALANCING ============== 4928.88 LDB: Largest compute 5787 load 0.023120 is 19.2% of average load 0.120195 LDB: Average compute 0.001367 is 1.1% of average load 0.120195 LDB: TIME 4928.89 LOAD: AVG 0.120195 MAX 0.16974 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 4928.89 LOAD: AVG 0.120195 MAX 0.16974 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 4928.89 LOAD: AVG 0.120195 MAX 0.16974 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4928.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4928.89 PRESSURE: 1873000 -88.8729 -111.978 -32.9702 -111.979 -4.64407 -67.8619 -32.9707 -67.862 74.6991 GPRESSURE: 1873000 -38.7456 -114.491 -20.585 -55.3571 -15.7546 30.251 8.78739 -97.6905 134.332 PRESSAVG: 1873000 -27.9183 3.74168 -2.57757 3.74169 3.34861 8.0747 -2.57755 8.07467 23.3377 GPRESSAVG: 1873000 -27.8315 4.37848 -2.88907 3.1578 3.36026 8.4552 -2.56039 8.18484 23.3838 TIMING: 1873000 CPU: 4927.09, 0.00261609/step Wall: 4927.09, 0.00261609/step, 5.90583 hours remaining, 210.945312 MB of memory in use. ENERGY: 1873000 637.8913 1928.7643 1861.7647 118.7622 -213154.8519 18109.2482 0.0000 0.0000 34531.0960 -155967.3252 298.9384 -190498.4212 -155882.5534 298.4676 -6.2726 26.6107 560701.5641 -0.4106 -0.3625 PRESSURE: 1874000 -34.8113 -176.555 56.3815 -176.555 8.60571 111.138 56.3821 111.138 -131.503 GPRESSURE: 1874000 -23.6781 -170.438 6.73702 -133.429 30.2142 167.517 85.8183 -79.8633 -66.7199 PRESSAVG: 1874000 29.3993 -1.99602 -22.2694 -1.99605 -9.83146 18.1691 -22.2694 18.169 -0.0714941 GPRESSAVG: 1874000 29.4501 -2.22474 -21.9366 -1.52807 -9.46782 18.1599 -22.7048 18.3844 -0.421505 TIMING: 1874000 CPU: 4929.69, 0.00260247/step Wall: 4929.69, 0.00260247/step, 5.87436 hours remaining, 210.945312 MB of memory in use. ENERGY: 1874000 651.1649 1935.0322 1844.9244 104.2409 -213185.1599 18048.0830 0.0000 0.0000 34512.5814 -156089.1331 298.7781 -190601.7145 -155994.5206 298.7239 -52.5695 -20.0612 561018.7024 6.4988 6.5203 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1875000 WRITING COORDINATES TO RESTART FILE AT STEP 1875000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1875000 -195.794 46.9506 -231.873 46.9514 25.8399 -17.6527 -231.872 -17.652 -70.4796 GPRESSURE: 1875000 -105.834 70.7586 -167.16 3.12628 10.652 59.3555 -337.509 -24.0335 -36.285 PRESSAVG: 1875000 -1.72704 45.0705 -28.12 45.0705 9.04615 8.37178 -28.12 8.37179 0.613096 GPRESSAVG: 1875000 -1.87354 44.5304 -28.4286 45.1679 8.71415 8.3987 -27.5273 8.02392 1.12349 TIMING: 1875000 CPU: 4932.42, 0.00272316/step Wall: 4932.42, 0.00272316/step, 6.14603 hours remaining, 211.070312 MB of memory in use. ENERGY: 1875000 644.7886 1892.4527 1832.5949 95.1693 -213069.3594 18122.2242 0.0000 0.0000 34309.6570 -156172.4728 297.0213 -190482.1297 -156080.9785 297.9260 -80.1445 -43.8223 561916.4376 2.6441 2.6547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1875000 WRITING VELOCITIES TO RESTART FILE AT STEP 1875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1876000 -144.347 77.4583 95.9887 77.4584 -215.44 24.781 95.9883 24.7813 -159.469 GPRESSURE: 1876000 -109.822 -0.259832 130.036 96.1193 -210.493 -13.7716 123.781 42.8063 -108.352 PRESSAVG: 1876000 -9.19509 19.7317 -4.79088 19.7317 5.99933 5.55144 -4.79086 5.55141 6.31977 GPRESSAVG: 1876000 -9.25153 20.039 -4.85928 19.4325 6.23611 5.31848 -5.08949 5.83941 5.91045 TIMING: 1876000 CPU: 4935.17, 0.002755/step Wall: 4935.17, 0.002755/step, 6.21712 hours remaining, 211.070312 MB of memory in use. ENERGY: 1876000 654.6111 1881.1482 1863.7405 105.1689 -212578.3449 17863.8471 0.0000 0.0000 34413.0335 -155796.7954 297.9163 -190209.8290 -155706.1255 298.3796 -173.0852 -142.8890 562821.8196 1.0413 0.9650 LDB: ============= START OF LOAD BALANCING ============== 4939.32 LDB: ============== END OF LOAD BALANCING =============== 4939.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4939.32 LDB: ============= START OF LOAD BALANCING ============== 4939.58 LDB: Largest compute 5795 load 0.022508 is 18.7% of average load 0.120232 LDB: Average compute 0.001372 is 1.1% of average load 0.120232 LDB: TIME 4939.58 LOAD: AVG 0.120232 MAX 0.167745 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.145 MB LDB: TIME 4939.58 LOAD: AVG 0.120232 MAX 0.167745 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.344 MB LDB: TIME 4939.58 LOAD: AVG 0.120232 MAX 0.167745 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.344 MB LDB: ============== END OF LOAD BALANCING =============== 4939.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4939.59 PRESSURE: 1877000 -68.9959 28.9021 95.5606 28.9017 -101.969 69.6379 95.5614 69.6372 -126.412 GPRESSURE: 1877000 -91.2754 49.2177 78.1655 61.0286 -60.2814 102.775 119.542 114.961 -52.8547 PRESSAVG: 1877000 41.2132 -22.3045 38.7109 -22.3046 -6.36449 9.93216 38.711 9.93214 -28.6459 GPRESSAVG: 1877000 41.1936 -23.0444 38.861 -21.467 -6.19394 9.58348 38.8777 10.2095 -28.6343 TIMING: 1877000 CPU: 4937.79, 0.00261646/step Wall: 4937.79, 0.00261646/step, 5.90374 hours remaining, 210.941406 MB of memory in use. ENERGY: 1877000 638.4700 1880.4383 1853.1223 101.1597 -212924.6882 18130.2532 0.0000 0.0000 34404.3805 -155916.8642 297.8414 -190321.2446 -155825.1646 299.4587 -99.1256 -68.1372 563299.2451 2.0676 2.1218 PRESSURE: 1878000 121.695 -84.6404 5.32349 -84.6389 -91.4135 147.395 5.32427 147.394 338.381 GPRESSURE: 1878000 76.6545 -110.25 -4.90246 -86.506 9.8904 146.834 2.55033 117.482 387.773 PRESSAVG: 1878000 19.7268 15.517 24.32 15.5169 13.7849 9.97179 24.32 9.9718 -26.2118 GPRESSAVG: 1878000 19.6454 15.8443 24.1897 14.7076 13.5227 9.95469 24.1527 9.81975 -26.0713 TIMING: 1878000 CPU: 4940.39, 0.0025993/step Wall: 4940.39, 0.0025993/step, 5.86431 hours remaining, 210.941406 MB of memory in use. ENERGY: 1878000 608.6351 1891.6369 1852.7012 102.7949 -213609.9684 18380.6962 0.0000 0.0000 34705.6187 -156067.8853 300.4492 -190773.5040 -155970.2838 298.3747 122.8877 158.1058 563103.1581 2.4333 2.3656 PRESSURE: 1879000 207.718 -11.1391 -67.067 -11.14 -299.671 -70.1744 -67.0672 -70.174 -290.21 GPRESSURE: 1879000 186.352 -6.36278 -116.432 74.2573 -199.213 -120.938 -5.73732 -80.0813 -265.979 PRESSAVG: 1879000 15.7521 5.2118 12.6487 5.21177 -15.3067 -5.70881 12.6487 -5.70878 10.5893 GPRESSAVG: 1879000 16.1472 5.03711 12.6461 5.77629 -15.568 -5.5712 12.9805 -5.3932 10.2881 TIMING: 1879000 CPU: 4942.98, 0.0025967/step Wall: 4942.98, 0.0025967/step, 5.85772 hours remaining, 210.941406 MB of memory in use. ENERGY: 1879000 642.2000 1844.2659 1861.8232 109.7235 -213031.8122 18060.2093 0.0000 0.0000 34574.5952 -155938.9951 299.3149 -190513.5902 -155841.3012 298.6236 -127.3877 -92.9467 561146.6146 3.6782 3.6224 PRESSURE: 1880000 159.749 128.001 -188.875 128.002 -32.8452 -39.4982 -188.875 -39.4977 42.0852 GPRESSURE: 1880000 256.793 164.743 -254.249 51.492 -26.2913 56.5368 -101.794 -56.4156 40.3857 PRESSAVG: 1880000 11.8939 -25.6229 6.12083 -25.6228 4.035 0.249601 6.12083 0.249658 -24.2557 GPRESSAVG: 1880000 11.8021 -25.8679 6.31967 -25.5566 4.09451 -0.0589184 6.09168 0.000819015 -24.3035 TIMING: 1880000 CPU: 4945.58, 0.00259702/step Wall: 4945.58, 0.00259702/step, 5.85773 hours remaining, 210.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880000 651.9364 1861.1780 1864.8901 105.4852 -213351.5300 18297.8207 0.0000 0.0000 34562.7887 -156007.4309 299.2127 -190570.2196 -155910.9177 298.0288 56.3298 90.2959 561429.8678 -2.7756 -2.8023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1880000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1880000 WRITING COORDINATES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4950.09 LDB: ============== END OF LOAD BALANCING =============== 4950.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4950.09 LDB: ============= START OF LOAD BALANCING ============== 4950.35 LDB: Largest compute 5795 load 0.023180 is 19.3% of average load 0.120235 LDB: Average compute 0.001370 is 1.1% of average load 0.120235 LDB: TIME 4950.35 LOAD: AVG 0.120235 MAX 0.16893 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.391 MB LDB: TIME 4950.35 LOAD: AVG 0.120235 MAX 0.16893 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: TIME 4950.35 LOAD: AVG 0.120235 MAX 0.16893 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: ============== END OF LOAD BALANCING =============== 4950.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4950.36 PRESSURE: 1881000 -322.006 226.902 33.3012 226.903 -13.0647 -51.9649 33.3003 -51.9643 -175.16 GPRESSURE: 1881000 -322.254 256.24 44.8491 179.94 13.6698 -75.9506 79.6019 -71.5495 -110.562 PRESSAVG: 1881000 -14.873 20.4191 19.264 20.4191 3.65903 4.37812 19.2639 4.37809 17.7145 GPRESSAVG: 1881000 -15.3396 19.9644 19.3678 20.4189 3.87451 4.73031 19.3153 4.08094 17.8947 TIMING: 1881000 CPU: 4948.56, 0.00297832/step Wall: 4948.56, 0.00297832/step, 6.71694 hours remaining, 208.878906 MB of memory in use. ENERGY: 1881000 664.6310 1860.5506 1846.8995 113.0621 -212621.5647 18022.2441 0.0000 0.0000 34707.1055 -155407.0718 300.4621 -190114.1774 -155315.2574 299.3992 -170.0771 -139.7154 563597.5247 2.1669 2.1432 PRESSURE: 1882000 -252.603 73.6702 -67.3608 73.6712 -97.2814 81.5232 -67.3603 81.5229 -134.237 GPRESSURE: 1882000 -219.286 44.4424 -115.503 139.994 -39.9362 22.3399 -91.0589 103.206 -126.853 PRESSAVG: 1882000 17.4597 24.9731 25.1083 24.9732 -1.77589 3.59194 25.1084 3.59191 -36.5261 GPRESSAVG: 1882000 17.673 25.5607 24.9805 24.7902 -2.1398 3.31021 25.0445 3.85029 -36.4354 TIMING: 1882000 CPU: 4951.17, 0.00260831/step Wall: 4951.17, 0.00260831/step, 5.88175 hours remaining, 208.878906 MB of memory in use. ENERGY: 1882000 677.4221 1811.0456 1846.3439 105.5585 -212665.0624 18173.3052 0.0000 0.0000 34490.4726 -155560.9144 298.5867 -190051.3870 -155464.6224 299.6048 -161.3741 -128.6916 564986.7358 -6.9474 -6.9674 PRESSURE: 1883000 108.768 -52.4468 -46.1558 -52.4472 254.235 -73.8722 -46.1553 -73.8735 240.654 GPRESSURE: 1883000 147.296 -125.311 12.2947 -37.6035 269.866 -54.1477 -72.2638 -54.762 290.167 PRESSAVG: 1883000 16.8053 -0.208666 5.28563 -0.208676 -7.37483 -9.27578 5.28561 -9.27576 -24.7241 GPRESSAVG: 1883000 17.1989 -0.532467 5.52888 0.161227 -7.33065 -8.82556 5.07166 -9.62502 -24.8114 TIMING: 1883000 CPU: 4953.76, 0.00259458/step Wall: 4953.76, 0.00259458/step, 5.85006 hours remaining, 208.878906 MB of memory in use. ENERGY: 1883000 668.0015 1874.2240 1876.7324 109.9700 -213506.9165 18553.0296 0.0000 0.0000 34719.3624 -155705.5966 300.5682 -190424.9591 -155613.0519 299.2944 201.2188 235.7765 561139.5785 -5.0979 -4.9811 PRESSURE: 1884000 35.3316 65.4356 -49.5854 65.4356 -82.2748 83.3931 -49.5852 83.3941 -173.569 GPRESSURE: 1884000 13.1483 160.814 14.0125 50.2889 -20.7759 93.7329 -66.5522 67.9074 -116.32 PRESSAVG: 1884000 19.1278 -8.04339 23.8874 -8.0434 4.9693 -16.7146 23.8873 -16.7146 -8.0176 GPRESSAVG: 1884000 18.4764 -7.6304 23.2885 -8.67117 5.40819 -17.047 24.3072 -16.1554 -7.89718 TIMING: 1884000 CPU: 4956.36, 0.00259829/step Wall: 4956.36, 0.00259829/step, 5.8577 hours remaining, 208.878906 MB of memory in use. ENERGY: 1884000 672.2743 1894.1787 1861.3168 109.7341 -213049.5084 18141.8159 0.0000 0.0000 34757.9589 -155612.2298 300.9023 -190370.1887 -155515.5465 299.7988 -73.5042 -41.3159 561225.2579 5.3599 5.3292 LDB: ============= START OF LOAD BALANCING ============== 4960.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4960.5 LDB: =============== DONE WITH MIGRATION ================ 4960.5 LDB: ============= START OF LOAD BALANCING ============== 4960.76 LDB: Largest compute 5796 load 0.023021 is 19.2% of average load 0.120113 LDB: Average compute 0.001373 is 1.1% of average load 0.120113 LDB: TIME 4960.77 LOAD: AVG 0.120113 MAX 0.167242 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.145 MB LDB: TIME 4960.77 LOAD: AVG 0.120113 MAX 0.167242 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.145 MB LDB: TIME 4960.77 LOAD: AVG 0.120113 MAX 0.167242 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.145 MB LDB: ============== END OF LOAD BALANCING =============== 4960.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4960.77 PRESSURE: 1885000 60.651 -14.2841 -11.4689 -14.2844 378.189 -65.7942 -11.4684 -65.7935 267.18 GPRESSURE: 1885000 111.08 84.412 87.5559 -38.3844 444.836 -81.4877 -108.836 -37.1608 242.714 PRESSAVG: 1885000 5.10214 8.99546 -11.6361 8.99547 -13.3306 -1.10726 -11.6361 -1.1072 -13.5463 GPRESSAVG: 1885000 5.28997 8.82648 -11.2875 9.1671 -13.7901 -0.856366 -11.9319 -1.4575 -13.2952 TIMING: 1885000 CPU: 4958.97, 0.00260789/step Wall: 4958.97, 0.00260789/step, 5.87862 hours remaining, 210.042969 MB of memory in use. ENERGY: 1885000 628.8185 1837.0069 1837.0495 111.9689 -213148.2916 18459.2742 0.0000 0.0000 34479.1253 -155795.0483 298.4884 -190274.1736 -155695.5744 298.7667 235.3402 266.2099 561440.5155 -7.2582 -7.2651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1885000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1885000 WRITING COORDINATES TO RESTART FILE AT STEP 1885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1886000 309.705 48.0677 -47.8361 48.0646 -154.597 9.94767 -47.8362 9.94865 -53.6408 GPRESSURE: 1886000 321.117 88.5736 -0.021048 -59.5636 -95.0408 19.6579 -75.9639 -32.5041 -25.7121 PRESSAVG: 1886000 -10.3832 -7.73908 7.46563 -7.7391 36.9447 -7.27306 7.46564 -7.27302 -11.1642 GPRESSAVG: 1886000 -10.2909 -7.80931 7.26545 -7.9006 37.3518 -7.56843 7.45616 -6.9523 -11.3645 TIMING: 1886000 CPU: 4961.64, 0.00266934/step Wall: 4961.64, 0.00266934/step, 6.01639 hours remaining, 210.042969 MB of memory in use. ENERGY: 1886000 639.1602 1936.9157 1829.0544 91.9047 -213139.7625 18404.8889 0.0000 0.0000 34443.1028 -155794.7357 298.1766 -190237.8385 -155706.0032 298.5983 33.8224 66.7880 563361.1176 5.1324 5.2321 PRESSURE: 1887000 -74.7151 31.9129 154.849 31.9137 -212.865 105.855 154.848 105.855 -214.398 GPRESSURE: 1887000 -60.817 -62.4488 181.843 100.808 -108.061 26.2242 107.989 120.309 -238.471 PRESSAVG: 1887000 22.9843 -5.00224 14.2757 -5.00227 12.3869 19.3196 14.2757 19.3196 -25.3784 GPRESSAVG: 1887000 22.5697 -5.08271 14.5987 -5.21803 12.4115 20.0093 13.9859 18.9514 -25.229 TIMING: 1887000 CPU: 4964.24, 0.00260102/step Wall: 4964.24, 0.00260102/step, 5.86169 hours remaining, 210.042969 MB of memory in use. ENERGY: 1887000 691.4815 1868.3261 1847.9144 102.5537 -213206.6719 18144.4093 0.0000 0.0000 34667.5002 -155884.4866 300.1192 -190551.9868 -155791.8027 299.1463 -167.3259 -135.7830 562288.7264 3.3310 3.2507 PRESSURE: 1888000 -63.4778 -152.954 -65.8254 -152.954 -66.7049 161.855 -65.825 161.856 -118.774 GPRESSURE: 1888000 -41.065 -172.146 -113.67 -100.295 -38.2591 137.113 -66.0404 205.402 -81.4377 PRESSAVG: 1888000 25.7179 -17.1795 6.48349 -17.1795 3.99849 -14.1793 6.48348 -14.1793 -25.64 GPRESSAVG: 1888000 26.0579 -17.1802 5.67617 -16.9805 3.75812 -14.2675 6.8994 -13.9038 -25.7606 TIMING: 1888000 CPU: 4966.83, 0.00259447/step Wall: 4966.83, 0.00259447/step, 5.84621 hours remaining, 210.042969 MB of memory in use. ENERGY: 1888000 634.9830 1958.2100 1832.3924 103.2528 -212769.1265 17917.8195 0.0000 0.0000 34473.6524 -155848.8163 298.4411 -190322.4687 -155747.5899 298.7423 -82.9855 -53.5873 561032.7886 1.3588 1.3518 LDB: ============= START OF LOAD BALANCING ============== 4970.97 LDB: ============== END OF LOAD BALANCING =============== 4970.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4970.98 LDB: ============= START OF LOAD BALANCING ============== 4971.24 LDB: Largest compute 5795 load 0.021655 is 18.0% of average load 0.120228 LDB: Average compute 0.001363 is 1.1% of average load 0.120228 LDB: TIME 4971.24 LOAD: AVG 0.120228 MAX 0.167789 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.914 MB LDB: TIME 4971.24 LOAD: AVG 0.120228 MAX 0.167789 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.984 MB LDB: TIME 4971.24 LOAD: AVG 0.120228 MAX 0.167789 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.984 MB LDB: ============== END OF LOAD BALANCING =============== 4971.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4971.25 PRESSURE: 1889000 75.2354 -105.5 -57.2209 -105.501 57.9195 -133.45 -57.2218 -133.449 3.18569 GPRESSURE: 1889000 58.0097 -180.712 -101.112 -109.347 100.661 -151.68 -58.3683 -154.632 72.8671 PRESSAVG: 1889000 -6.29289 -9.88783 -9.74891 -9.88782 -16.618 -5.27846 -9.74888 -5.27852 41.158 GPRESSAVG: 1889000 -6.39857 -9.93778 -9.61509 -10.1993 -16.7411 -5.63899 -9.8475 -5.44229 41.2298 TIMING: 1889000 CPU: 4969.43, 0.0026024/step Wall: 4969.43, 0.0026024/step, 5.86334 hours remaining, 209.402344 MB of memory in use. ENERGY: 1889000 627.7561 1859.7527 1792.9422 104.8021 -213494.2153 18513.7962 0.0000 0.0000 34528.9937 -156066.1723 298.9202 -190595.1661 -155972.4993 298.1886 45.4468 77.1792 561887.1609 6.0824 6.0300 PRESSURE: 1890000 21.4792 -176.051 -51.2198 -176.05 -112.628 -134.905 -51.2196 -134.905 -155.207 GPRESSURE: 1890000 84.9971 -114.587 -31.5178 -156.425 -104.533 -153.814 -76.2477 -84.358 -126.68 PRESSAVG: 1890000 -18.0208 -6.68167 -1.89338 -6.68164 15.2191 0.712439 -1.89339 0.712441 -20.6449 GPRESSAVG: 1890000 -18.2277 -7.16208 -1.44235 -6.72611 15.2162 0.769972 -2.17116 0.85735 -20.6642 TIMING: 1890000 CPU: 4972.02, 0.00258684/step Wall: 4972.02, 0.00258684/step, 5.82758 hours remaining, 209.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890000 697.4623 1871.7935 1859.1310 108.3495 -213730.2255 18391.5390 0.0000 0.0000 34558.7150 -156243.2351 299.1775 -190801.9501 -156148.4367 297.7644 -82.1188 -48.7385 560564.0758 -7.8155 -7.8919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1890000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1890000 WRITING COORDINATES TO RESTART FILE AT STEP 1890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1891000 -508.116 37.6812 23.8551 37.6805 -114.848 -49.6092 23.8559 -49.6079 -356.29 GPRESSURE: 1891000 -486.096 79.0589 40.7348 33.0037 -72.1286 -44.3307 92.9637 -72.9695 -306.513 PRESSAVG: 1891000 5.41613 10.1882 0.650454 10.1882 2.58519 20.1277 0.650461 20.1277 11.4645 GPRESSAVG: 1891000 5.37616 10.428 0.610332 10.513 2.63502 20.3235 0.847626 19.8459 11.2844 TIMING: 1891000 CPU: 4974.75, 0.00272876/step Wall: 4974.75, 0.00272876/step, 6.14654 hours remaining, 209.402344 MB of memory in use. ENERGY: 1891000 656.1011 1873.3846 1874.2786 108.7425 -213039.1379 17918.9055 0.0000 0.0000 34437.2023 -156170.5233 298.1255 -190607.7257 -156081.3036 298.0983 -326.4178 -288.2460 561346.2012 6.4886 6.4319 PRESSURE: 1892000 260.049 -19.976 38.3846 -19.9766 68.8441 86.0466 38.385 86.0467 138.604 GPRESSURE: 1892000 283.946 12.611 54.0741 -60.3002 176.618 50.932 41.6323 165.376 108.483 PRESSAVG: 1892000 -0.796923 -6.47838 -2.78067 -6.47843 -1.63972 3.95467 -2.78064 3.95465 -2.01677 GPRESSAVG: 1892000 -0.674899 -6.27246 -2.96543 -6.50978 -1.61005 4.1662 -2.96096 4.27842 -1.97664 TIMING: 1892000 CPU: 4977.34, 0.00259133/step Wall: 4977.34, 0.00259133/step, 5.83624 hours remaining, 209.402344 MB of memory in use. ENERGY: 1892000 668.3168 1905.0762 1844.9127 112.1076 -213451.9413 18545.7683 0.0000 0.0000 34516.3099 -155859.4498 298.8103 -190375.7597 -155765.1751 298.3387 155.8321 189.6824 560212.0937 -1.4845 -1.4205 LDB: ============= START OF LOAD BALANCING ============== 4981.48 LDB: ============== END OF LOAD BALANCING =============== 4981.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4981.49 LDB: ============= START OF LOAD BALANCING ============== 4981.75 LDB: Largest compute 5796 load 0.023053 is 19.2% of average load 0.120113 LDB: Average compute 0.001368 is 1.1% of average load 0.120113 LDB: TIME 4981.75 LOAD: AVG 0.120113 MAX 0.166451 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.891 MB LDB: TIME 4981.75 LOAD: AVG 0.120113 MAX 0.166451 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.09 MB LDB: TIME 4981.75 LOAD: AVG 0.120113 MAX 0.166451 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4981.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4981.76 PRESSURE: 1893000 -297.75 -155.982 58.6748 -155.982 127.74 -106.295 58.6751 -106.295 -104.703 GPRESSURE: 1893000 -199.192 -184.582 64.6495 -219.638 125.134 -130.532 94.2674 -177.8 -95.6158 PRESSAVG: 1893000 -39.6126 -21.96 -8.67606 -21.9599 -4.23506 14.6387 -8.67605 14.6386 32.2755 GPRESSAVG: 1893000 -39.6114 -21.9224 -8.78112 -21.817 -4.09933 14.2662 -8.10198 14.6804 32.2611 TIMING: 1893000 CPU: 4979.95, 0.00260919/step Wall: 4979.95, 0.00260919/step, 5.87574 hours remaining, 211.324219 MB of memory in use. ENERGY: 1893000 654.6820 1884.5777 1874.4407 106.9687 -212622.2125 17969.4116 0.0000 0.0000 34582.4471 -155549.6846 299.3829 -190132.1317 -155444.0819 299.0406 -91.5710 -56.5577 561424.7776 -3.8574 -3.8165 PRESSURE: 1894000 -127.768 -57.9064 -31.4073 -57.9048 -67.1312 -69.7344 -31.4073 -69.7338 31.3788 GPRESSURE: 1894000 -110.682 -49.3611 0.0963512 17.3809 -1.14663 -74.2906 -160.883 -18.0848 36.1734 PRESSAVG: 1894000 -3.80566 -6.4879 21.3287 -6.48788 -4.60418 -39.1901 21.3287 -39.1901 9.27283 GPRESSAVG: 1894000 -3.35354 -6.60248 21.8386 -6.93961 -4.9319 -39.1717 20.8607 -39.1044 9.32267 TIMING: 1894000 CPU: 4982.54, 0.00259312/step Wall: 4982.54, 0.00259312/step, 5.83883 hours remaining, 211.523438 MB of memory in use. ENERGY: 1894000 609.7329 1897.3991 1841.0368 104.1705 -212242.1171 17937.4484 0.0000 0.0000 34613.0032 -155239.3262 299.6474 -189852.3294 -155144.0555 299.9616 -54.5066 -25.2183 563578.7439 0.2877 0.3457 PRESSURE: 1895000 -211.93 0.95441 -105.908 0.954724 10.5322 -55.313 -105.908 -55.3127 -120.524 GPRESSURE: 1895000 -182.663 -63.5664 -76.4508 65.0606 21.5293 -28.8558 -163.678 -106.206 -53.4636 PRESSAVG: 1895000 -0.692323 4.70742 -39.2801 4.70744 -27.069 1.31812 -39.2802 1.31812 25.2982 GPRESSAVG: 1895000 -0.557089 4.58423 -39.534 5.07618 -27.0387 1.18699 -39.2952 1.8818 25.3551 TIMING: 1895000 CPU: 4985.14, 0.00259764/step Wall: 4985.14, 0.00259764/step, 5.84829 hours remaining, 211.523438 MB of memory in use. ENERGY: 1895000 661.5000 1895.6465 1837.4590 110.7873 -212032.6181 17918.2165 0.0000 0.0000 34574.5242 -155034.4847 299.3143 -189609.0089 -154944.4830 301.0485 -107.3073 -71.5323 563477.4723 -0.8210 -0.7469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1895000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1895000 WRITING COORDINATES TO RESTART FILE AT STEP 1895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1896000 -71.6682 -107.59 -3.97194 -107.591 195.152 128.905 -3.97131 128.907 -21.3932 GPRESSURE: 1896000 -17.5343 -164.336 -16.756 -71.6937 213.043 29.0396 2.80918 164.847 5.71487 PRESSAVG: 1896000 -12.948 -4.69439 -3.32014 -4.69437 -2.85468 5.4938 -3.32015 5.49385 17.5727 GPRESSAVG: 1896000 -13.0779 -4.50738 -3.13166 -4.70474 -2.74228 5.80503 -3.43184 4.83994 17.7577 TIMING: 1896000 CPU: 4987.75, 0.00260722/step Wall: 4987.75, 0.00260722/step, 5.86913 hours remaining, 211.523438 MB of memory in use. ENERGY: 1896000 617.6588 1898.1442 1848.9286 98.6153 -212465.0127 17965.7385 0.0000 0.0000 34550.7472 -155485.1801 299.1085 -190035.9273 -155389.3159 300.0844 34.0301 67.0747 561703.4723 0.5900 0.6458 LDB: ============= START OF LOAD BALANCING ============== 4991.89 LDB: ============== END OF LOAD BALANCING =============== 4991.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4991.89 LDB: ============= START OF LOAD BALANCING ============== 4992.16 LDB: Largest compute 5787 load 0.021573 is 17.9% of average load 0.120243 LDB: Average compute 0.001369 is 1.1% of average load 0.120243 LDB: TIME 4992.16 LOAD: AVG 0.120243 MAX 0.167994 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.066 MB LDB: TIME 4992.16 LOAD: AVG 0.120243 MAX 0.167994 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: TIME 4992.16 LOAD: AVG 0.120243 MAX 0.167994 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: ============== END OF LOAD BALANCING =============== 4992.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4992.17 PRESSURE: 1897000 200.707 -163.116 165.773 -163.116 -33.3443 -38.7597 165.772 -38.759 280.256 GPRESSURE: 1897000 154.893 -145.24 197.495 -187.403 84.337 -92.4036 173.828 4.92612 300.762 PRESSAVG: 1897000 -0.612681 -12.335 -12.3171 -12.335 -21.1956 -9.50304 -12.3171 -9.50306 17.3146 GPRESSAVG: 1897000 -0.353051 -12.5898 -12.2777 -12.4885 -21.0628 -9.70811 -11.9305 -9.56489 17.3584 TIMING: 1897000 CPU: 4990.36, 0.00260968/step Wall: 4990.36, 0.00260968/step, 5.87396 hours remaining, 210.035156 MB of memory in use. ENERGY: 1897000 587.7012 1856.6882 1840.5887 107.9784 -212885.1609 18206.8089 0.0000 0.0000 34686.8437 -155598.5517 300.2867 -190285.3954 -155503.7973 299.5519 149.2063 179.9975 561461.7647 -1.4979 -1.3525 PRESSURE: 1898000 164.175 -4.55106 129.705 -4.55185 -173.973 -40.833 129.705 -40.8321 37.8735 GPRESSURE: 1898000 195.902 -22.1707 84.6863 4.41097 -115.461 -111.631 133.845 8.3542 42.5075 PRESSAVG: 1898000 21.2084 27.8673 3.06454 27.8673 -60.9581 14.8036 3.06453 14.8036 41.5527 GPRESSAVG: 1898000 21.2729 28.1425 2.73631 28.0502 -60.7224 14.9343 3.16946 14.7793 41.3818 TIMING: 1898000 CPU: 4992.95, 0.00259592/step Wall: 4992.95, 0.00259592/step, 5.84227 hours remaining, 210.234375 MB of memory in use. ENERGY: 1898000 651.4814 1913.5562 1877.3931 104.8668 -212693.8374 18119.6641 0.0000 0.0000 34499.1430 -155527.7329 298.6617 -190026.8758 -155431.9970 299.8022 9.3583 40.9828 560696.0814 0.6010 0.6441 PRESSURE: 1899000 -257.752 51.6961 13.4851 51.6945 20.2829 -215.288 13.4858 -215.289 -256.948 GPRESSURE: 1899000 -238.78 12.1557 33.0488 18.4909 20.4719 -184.768 -45.5059 -270.34 -173.289 PRESSAVG: 1899000 -2.41963 -4.91857 -2.07552 -4.91857 -20.0649 -24.4034 -2.07555 -24.4035 40.3026 GPRESSAVG: 1899000 -2.45615 -5.01303 -2.47641 -5.1147 -20.0699 -24.0336 -1.99607 -24.0913 40.6647 TIMING: 1899000 CPU: 4995.55, 0.00259482/step Wall: 4995.55, 0.00259482/step, 5.83906 hours remaining, 210.234375 MB of memory in use. ENERGY: 1899000 636.2671 1854.9179 1838.9817 104.1956 -212209.9789 17784.8866 0.0000 0.0000 34489.2837 -155501.4465 298.5764 -189990.7301 -155412.7831 299.1265 -164.8056 -130.5323 562905.6226 5.9394 6.0462 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1900000 WRITING COORDINATES TO RESTART FILE AT STEP 1900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1900000 -201.693 -45.2014 -15.4881 -45.2006 -309.859 25.7495 -15.4885 25.7495 -160.485 GPRESSURE: 1900000 -194.446 -88.8259 72.8278 -87.8534 -277.776 -53.487 -102.247 78.2682 -99.0673 PRESSAVG: 1900000 -31.9228 -37.3932 -7.43668 -37.3932 41.1655 -12.4122 -7.4367 -12.4121 -5.86549 GPRESSAVG: 1900000 -31.7296 -37.3759 -7.61055 -37.2933 41.4449 -12.8827 -7.9302 -12.1908 -6.22713 TIMING: 1900000 CPU: 4998.33, 0.00277868/step Wall: 4998.33, 0.00277868/step, 6.25204 hours remaining, 210.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900000 635.8757 1863.0405 1853.1957 105.6274 -212340.4094 17740.1790 0.0000 0.0000 34508.0116 -155634.4794 298.7385 -190142.4910 -155546.2918 299.0969 -224.0124 -190.4298 562705.4749 1.1257 1.1627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900000 WRITING VELOCITIES TO RESTART FILE AT STEP 1900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5002.48 LDB: ============== END OF LOAD BALANCING =============== 5002.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5002.48 LDB: ============= START OF LOAD BALANCING ============== 5002.74 LDB: Largest compute 5796 load 0.021495 is 17.9% of average load 0.120244 LDB: Average compute 0.001368 is 1.1% of average load 0.120244 LDB: TIME 5002.74 LOAD: AVG 0.120244 MAX 0.167272 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.59 MB LDB: TIME 5002.74 LOAD: AVG 0.120244 MAX 0.167272 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: TIME 5002.74 LOAD: AVG 0.120244 MAX 0.167272 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: ============== END OF LOAD BALANCING =============== 5002.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5002.75 PRESSURE: 1901000 -246.148 59.2889 125.46 59.2889 172.246 -3.18487 125.459 -3.18549 -46.0483 GPRESSURE: 1901000 -175.094 74.7987 16.539 73.6566 181.006 -51.6645 172.606 -18.6905 -17.136 PRESSAVG: 1901000 -6.32318 10.4607 3.33283 10.4608 -14.5338 -4.79288 3.33287 -4.7929 20.651 GPRESSAVG: 1901000 -6.40669 10.5605 3.72496 9.80823 -14.8914 -4.7192 3.835 -5.49838 20.8879 TIMING: 1901000 CPU: 5000.94, 0.00261622/step Wall: 5000.94, 0.00261622/step, 5.88576 hours remaining, 208.425781 MB of memory in use. ENERGY: 1901000 645.0201 1859.7294 1872.8878 107.4370 -212866.7023 18346.3019 0.0000 0.0000 34543.2901 -155492.0361 299.0439 -190035.3261 -155390.7618 298.7146 -39.9833 -3.7413 562821.1956 -0.0687 -0.1367 PRESSURE: 1902000 88.4594 58.2281 208.718 58.228 -17.0786 177.595 208.719 177.594 47.5079 GPRESSURE: 1902000 61.2441 53.6863 279.691 105.203 102.34 147.517 215.106 173.993 55.3373 PRESSAVG: 1902000 -14.4202 25.5652 9.12022 25.5652 17.9542 15.7704 9.12022 15.7704 5.47657 GPRESSAVG: 1902000 -14.6935 25.4806 9.24853 26.15 18.0807 16.1911 8.80489 16.3138 5.53762 TIMING: 1902000 CPU: 5003.54, 0.00259567/step Wall: 5003.54, 0.00259567/step, 5.83882 hours remaining, 208.425781 MB of memory in use. ENERGY: 1902000 654.7499 1897.7678 1855.3196 91.6445 -212972.1462 18385.0880 0.0000 0.0000 34517.9934 -155569.5831 298.8249 -190087.5764 -155488.1762 299.5897 39.6296 72.9738 561785.3713 3.0035 2.9749 PRESSURE: 1903000 -156.711 46.8318 41.4718 46.8319 -224.579 -127.048 41.4705 -127.048 -272.868 GPRESSURE: 1903000 -175.859 -6.69351 -20.6913 106.094 -124.029 -106.023 90.6476 -44.124 -256.357 PRESSAVG: 1903000 -1.4156 42.5544 8.56227 42.5544 22.3695 3.39939 8.56227 3.39944 -12.2785 GPRESSAVG: 1903000 -1.4824 42.6404 8.51302 42.6886 22.6898 3.04391 8.78255 3.26711 -12.4074 TIMING: 1903000 CPU: 5006.13, 0.00258857/step Wall: 5006.13, 0.00258857/step, 5.82212 hours remaining, 208.425781 MB of memory in use. ENERGY: 1903000 656.0818 1864.4866 1855.7037 101.3716 -212166.4724 17770.4302 0.0000 0.0000 34652.0027 -155266.3958 299.9850 -189918.3985 -155174.6902 299.6090 -218.0525 -185.4151 563004.7008 2.8918 2.9333 PRESSURE: 1904000 13.7331 -76.8094 -100.456 -76.81 169.725 -148.191 -100.456 -148.19 198.399 GPRESSURE: 1904000 2.17503 -130.389 -15.7357 -83.5198 224.442 -171.823 -192.285 -180.978 257.726 PRESSAVG: 1904000 -0.744447 4.11423 33.0213 4.11425 -27.1295 -35.0554 33.0212 -35.0554 1.44291 GPRESSAVG: 1904000 -0.806442 3.93873 33.1526 4.00949 -27.4387 -34.969 32.8053 -35.415 1.65851 TIMING: 1904000 CPU: 5008.73, 0.00260062/step Wall: 5008.73, 0.00260062/step, 5.8485 hours remaining, 208.425781 MB of memory in use. ENERGY: 1904000 642.0502 1867.8675 1839.0103 105.5143 -212825.0941 18232.2351 0.0000 0.0000 34690.2011 -155448.2156 300.3157 -190138.4167 -155352.8802 300.7817 127.2859 161.4476 560642.3448 -8.8103 -8.8622 LDB: ============= START OF LOAD BALANCING ============== 5012.87 LDB: ============== END OF LOAD BALANCING =============== 5012.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5012.87 LDB: ============= START OF LOAD BALANCING ============== 5013.13 LDB: Largest compute 5795 load 0.022443 is 18.7% of average load 0.120121 LDB: Average compute 0.001367 is 1.1% of average load 0.120121 LDB: TIME 5013.14 LOAD: AVG 0.120121 MAX 0.169006 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.719 MB LDB: TIME 5013.14 LOAD: AVG 0.120121 MAX 0.169005 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.719 MB LDB: TIME 5013.14 LOAD: AVG 0.120121 MAX 0.169005 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.719 MB LDB: ============== END OF LOAD BALANCING =============== 5013.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5013.14 PRESSURE: 1905000 127.976 69.515 32.72 69.5137 -10.4579 -58.4244 32.7203 -58.4223 157.438 GPRESSURE: 1905000 132.771 65.4244 -17.5112 99.6695 37.0705 -109.975 138.523 -20.2879 198.301 PRESSAVG: 1905000 -8.08458 11.9154 24.8374 11.9153 29.3141 -19.312 24.8374 -19.3121 -20.7745 GPRESSAVG: 1905000 -8.0088 12.1315 24.8128 11.8433 29.4707 -19.4938 25.1588 -19.085 -20.9983 TIMING: 1905000 CPU: 5011.34, 0.00260888/step Wall: 5011.34, 0.00260888/step, 5.86635 hours remaining, 211.207031 MB of memory in use. ENERGY: 1905000 656.9566 1900.6341 1865.2651 110.3693 -212804.2484 18327.6734 0.0000 0.0000 34299.0314 -155644.3184 296.9294 -189943.3498 -155556.9094 299.8004 91.6520 122.7145 562986.3372 0.1517 0.1545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1905000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1905000 WRITING COORDINATES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1906000 217.39 18.9977 -78.4447 18.9977 73.8244 -92.5417 -78.4452 -92.5422 174.645 GPRESSURE: 1906000 281.379 16.7776 -55.6555 72.8277 90.7198 -76.2736 -51.9201 -134.898 189.037 PRESSAVG: 1906000 -5.52412 12.1528 10.7674 12.1528 0.694578 1.39824 10.7674 1.3982 20.3371 GPRESSAVG: 1906000 -5.53923 12.1548 11.0237 11.8978 0.447092 1.06201 11.0717 1.56637 20.4223 TIMING: 1906000 CPU: 5013.95, 0.00261025/step Wall: 5013.95, 0.00261025/step, 5.86871 hours remaining, 211.277344 MB of memory in use. ENERGY: 1906000 610.5452 1901.7905 1862.7703 108.0577 -212842.4249 18264.8905 0.0000 0.0000 34681.9641 -155412.4067 300.2444 -190094.3708 -155322.1761 299.9185 155.2862 187.0450 559519.3443 5.1692 5.1100 PRESSURE: 1907000 -14.4134 145.035 84.6592 145.035 -189.747 -35.0784 84.6585 -35.0791 143.193 GPRESSURE: 1907000 34.1143 154.43 108.349 199.87 -153.264 -63.9908 138.698 13.7976 156.513 PRESSAVG: 1907000 -0.601508 -33.6664 -27.0989 -33.6664 14.2839 -31.7429 -27.0989 -31.7429 -23.1473 GPRESSAVG: 1907000 -0.418695 -33.6856 -26.8941 -33.5248 14.1975 -31.5642 -27.6054 -31.9861 -23.2965 TIMING: 1907000 CPU: 5016.54, 0.00258903/step Wall: 5016.54, 0.00258903/step, 5.82027 hours remaining, 211.277344 MB of memory in use. ENERGY: 1907000 638.9727 1782.8943 1867.4554 98.8465 -212819.6170 18156.1407 0.0000 0.0000 34418.7865 -155856.5209 297.9661 -190275.3074 -155755.8960 299.6785 -20.3222 12.4545 562172.1946 -3.1550 -3.1726 PRESSURE: 1908000 -255.704 -17.2416 27.1456 -17.242 -302.54 -195.769 27.1451 -195.77 -317.706 GPRESSURE: 1908000 -227.235 -117.975 -10.915 33.2996 -334.71 -139.873 5.26172 -235.698 -221.677 PRESSAVG: 1908000 -24.2575 -35.0825 2.01273 -35.0825 20.3307 5.18317 2.0127 5.18319 -17.5015 GPRESSAVG: 1908000 -24.6167 -34.4375 1.98381 -35.1638 20.3655 5.3459 1.94995 4.84398 -17.4708 TIMING: 1908000 CPU: 5019.13, 0.00259057/step Wall: 5019.13, 0.00259057/step, 5.82302 hours remaining, 211.277344 MB of memory in use. ENERGY: 1908000 656.5183 1936.4387 1883.4365 101.3098 -212197.3765 17573.7607 0.0000 0.0000 34467.7087 -155578.2038 298.3896 -190045.9125 -155480.9746 299.3114 -291.9834 -261.2076 563140.1328 -7.1428 -7.2407 LDB: ============= START OF LOAD BALANCING ============== 5023.27 LDB: ============== END OF LOAD BALANCING =============== 5023.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5023.27 LDB: ============= START OF LOAD BALANCING ============== 5023.53 LDB: Largest compute 5795 load 0.022703 is 18.9% of average load 0.120261 LDB: Average compute 0.001367 is 1.1% of average load 0.120261 LDB: TIME 5023.54 LOAD: AVG 0.120261 MAX 0.167758 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.145 MB LDB: TIME 5023.54 LOAD: AVG 0.120261 MAX 0.167758 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: TIME 5023.54 LOAD: AVG 0.120261 MAX 0.167758 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5023.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5023.54 PRESSURE: 1909000 -117.585 -22.2622 39.9968 -22.2623 31.5819 -141.905 39.9971 -141.906 -124.67 GPRESSURE: 1909000 -75.1818 -27.287 74.9995 -40.5395 58.2824 -117.829 -61.1126 -132.2 -108.22 PRESSAVG: 1909000 20.3418 -36.4752 4.60627 -36.4752 16.1802 -3.89775 4.60627 -3.89777 -31.1389 GPRESSAVG: 1909000 20.4706 -36.7196 4.13775 -36.5989 16.2484 -3.8667 4.80096 -3.74681 -31.2446 TIMING: 1909000 CPU: 5021.73, 0.00260487/step Wall: 5021.73, 0.00260487/step, 5.85445 hours remaining, 208.941406 MB of memory in use. ENERGY: 1909000 620.7266 1924.8521 1827.5765 117.3863 -212414.4963 17860.2915 0.0000 0.0000 34653.9931 -155409.6701 300.0023 -190063.6633 -155312.2109 299.7217 -70.2242 -41.7066 561694.4849 1.7944 1.8248 PRESSURE: 1910000 358.724 199.961 -123.266 199.961 -75.6982 61.8375 -123.266 61.8369 190.505 GPRESSURE: 1910000 364.502 207.284 -236.498 172.807 -1.22284 47.4563 -15.3523 107.083 196.062 PRESSAVG: 1910000 -7.42931 -16.9175 -23.2065 -16.9175 32.0272 8.16723 -23.2065 8.16724 -26.4484 GPRESSAVG: 1910000 -7.59726 -16.9787 -23.0044 -16.9314 32.1329 8.29702 -23.3181 8.21793 -26.3926 TIMING: 1910000 CPU: 5024.33, 0.00259911/step Wall: 5024.33, 0.00259911/step, 5.84077 hours remaining, 209.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910000 633.9537 1905.7745 1861.2765 107.6010 -213403.4458 18410.9860 0.0000 0.0000 34717.5101 -155766.3439 300.5522 -190483.8541 -155672.4452 299.8729 157.8438 186.4471 561193.3894 -0.6168 -0.6190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1910000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1910000 WRITING COORDINATES TO RESTART FILE AT STEP 1910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1911000 -32.9484 -42.0793 -229.455 -42.0796 128.528 -34.2023 -229.456 -34.202 -56.2486 GPRESSURE: 1911000 7.2751 32.6147 -186.413 -133.049 198.395 -26.1801 -240.254 -52.8763 -65.6878 PRESSAVG: 1911000 -22.6617 8.26719 -6.30185 8.26721 17.9756 -18.3797 -6.30185 -18.3797 2.88377 GPRESSAVG: 1911000 -22.3788 8.15096 -6.39559 8.64075 17.5988 -18.6554 -5.95412 -17.8843 3.1719 TIMING: 1911000 CPU: 5027.06, 0.00272803/step Wall: 5027.06, 0.00272803/step, 6.12974 hours remaining, 209.402344 MB of memory in use. ENERGY: 1911000 634.3295 1844.8988 1861.2585 102.3750 -212709.6506 18171.9033 0.0000 0.0000 34543.5449 -155551.3404 299.0461 -190094.8854 -155464.4450 298.9280 13.1105 46.6607 561177.7559 -0.6008 -0.5360 PRESSURE: 1912000 -41.8892 -20.8311 -122.553 -20.8317 -201.391 -152.124 -122.552 -152.124 -33.9197 GPRESSURE: 1912000 -11.5842 -24.1752 -110.937 51.976 -185.134 -203.217 -67.5134 -127.682 20.5899 PRESSAVG: 1912000 10.2976 -7.8813 -21.415 -7.88132 24.0595 -18.295 -21.4151 -18.295 -22.1779 GPRESSAVG: 1912000 10.1754 -7.82132 -21.6043 -8.16638 24.2014 -18.6461 -21.0742 -18.3095 -22.2782 TIMING: 1912000 CPU: 5029.65, 0.00259487/step Wall: 5029.65, 0.00259487/step, 5.8298 hours remaining, 209.402344 MB of memory in use. ENERGY: 1912000 633.8104 1918.0649 1843.3226 111.2702 -212674.6489 17981.7114 0.0000 0.0000 34712.9007 -155473.5687 300.5122 -190186.4694 -155382.0193 299.4347 -92.4001 -58.7095 561524.0235 4.0597 4.0329 LDB: ============= START OF LOAD BALANCING ============== 5033.8 LDB: ============== END OF LOAD BALANCING =============== 5033.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5033.8 LDB: ============= START OF LOAD BALANCING ============== 5034.06 LDB: Largest compute 5797 load 0.022592 is 18.8% of average load 0.120322 LDB: Average compute 0.001367 is 1.1% of average load 0.120322 LDB: TIME 5034.06 LOAD: AVG 0.120322 MAX 0.169654 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.688 MB LDB: TIME 5034.07 LOAD: AVG 0.120322 MAX 0.169654 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: TIME 5034.07 LOAD: AVG 0.120322 MAX 0.169654 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: ============== END OF LOAD BALANCING =============== 5034.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5034.07 PRESSURE: 1913000 -384.046 92.0348 -145.707 92.0346 -61.7258 109.531 -145.707 109.532 -172.055 GPRESSURE: 1913000 -302.501 91.6772 -137.596 154.082 5.71346 28.9472 -101.227 66.8435 -227.782 PRESSAVG: 1913000 -2.54569 13.9808 28.7524 13.9808 0.351895 16.8702 28.7525 16.8703 7.51899 GPRESSAVG: 1913000 -2.82895 13.9249 29.2061 14.0755 0.589658 16.9424 28.5022 16.4387 7.64933 TIMING: 1913000 CPU: 5032.27, 0.00261339/step Wall: 5032.27, 0.00261339/step, 5.8707 hours remaining, 211.128906 MB of memory in use. ENERGY: 1913000 619.2277 1872.9101 1870.5389 113.4942 -212292.3484 17738.8598 0.0000 0.0000 34501.8592 -155575.4586 298.6852 -190077.3178 -155473.6119 299.9072 -205.9421 -174.8565 564165.7687 1.7751 1.8033 PRESSURE: 1914000 -88.0431 39.4592 99.9705 39.4581 120.841 -21.1845 99.9712 -21.184 -89.2051 GPRESSURE: 1914000 -88.8241 -24.9853 156.715 75.1338 193.743 -8.02428 142.645 1.59968 -76.1725 PRESSAVG: 1914000 -14.4666 0.865905 6.83669 0.865873 -6.72904 -20.1944 6.83667 -20.1944 13.1702 GPRESSAVG: 1914000 -14.455 0.837077 6.86205 1.08683 -6.74679 -19.9111 6.96248 -20.6817 13.0708 TIMING: 1914000 CPU: 5034.86, 0.00259635/step Wall: 5034.86, 0.00259635/step, 5.83169 hours remaining, 211.386719 MB of memory in use. ENERGY: 1914000 615.3561 1926.5207 1847.5416 98.8255 -212735.8013 18138.4889 0.0000 0.0000 34570.6541 -155538.4144 299.2808 -190109.0685 -155447.1156 299.8931 -18.8026 9.5823 563221.8228 -2.6751 -2.7103 PRESSURE: 1915000 -160.061 -5.78599 23.5577 -5.78558 -5.41557 35.0815 23.5577 35.0799 -215.194 GPRESSURE: 1915000 -131.112 -18.4289 59.5569 6.63942 34.8648 58.9838 27.4055 -22.2276 -185.567 PRESSAVG: 1915000 2.33704 22.3933 12.7036 22.3933 4.29726 22.7476 12.7036 22.7476 -16.3391 GPRESSAVG: 1915000 2.35472 22.8171 12.5379 22.1599 4.21262 22.5039 12.6753 23.3117 -16.0611 TIMING: 1915000 CPU: 5037.45, 0.0025885/step Wall: 5037.45, 0.0025885/step, 5.81334 hours remaining, 211.386719 MB of memory in use. ENERGY: 1915000 624.1743 1851.3006 1840.9018 101.1233 -212359.2729 18030.2271 0.0000 0.0000 34595.3610 -155316.1848 299.4947 -189911.5458 -155220.3991 300.2560 -126.8902 -93.9382 563502.0857 -3.2349 -3.1646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1915000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1915000 WRITING COORDINATES TO RESTART FILE AT STEP 1915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1916000 -73.3455 91.0641 26.3213 91.0634 -119.476 51.3078 26.3217 51.3068 -41.8449 GPRESSURE: 1916000 -73.7401 184.427 53.4456 27.29 -22.4652 90.7668 79.6776 53.0599 -42.8204 PRESSAVG: 1916000 -1.78443 -6.17814 22.1506 -6.17812 24.6842 -1.44078 22.1506 -1.44077 -22.6195 GPRESSAVG: 1916000 -1.60817 -6.33071 22.2777 -6.3032 24.6202 -1.68884 22.1817 -1.55672 -22.808 TIMING: 1916000 CPU: 5040.33, 0.00287343/step Wall: 5040.33, 0.00287343/step, 6.45244 hours remaining, 211.386719 MB of memory in use. ENERGY: 1916000 617.7075 1918.3024 1838.3234 97.5237 -212352.7414 17880.7596 0.0000 0.0000 34684.5412 -155315.5836 300.2667 -190000.1248 -155216.7725 300.2473 -78.2223 -46.3419 563938.1510 0.0934 0.0680 LDB: ============= START OF LOAD BALANCING ============== 5044.47 LDB: ============== END OF LOAD BALANCING =============== 5044.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5044.47 LDB: ============= START OF LOAD BALANCING ============== 5044.73 LDB: Largest compute 5797 load 0.022402 is 18.6% of average load 0.120146 LDB: Average compute 0.001367 is 1.1% of average load 0.120146 LDB: TIME 5044.73 LOAD: AVG 0.120146 MAX 0.168467 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.957 MB LDB: TIME 5044.73 LOAD: AVG 0.120146 MAX 0.168467 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.156 MB LDB: TIME 5044.73 LOAD: AVG 0.120146 MAX 0.168467 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5044.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5044.74 PRESSURE: 1917000 135.864 39.1728 102.234 39.1725 135.158 87.283 102.236 87.2835 64.2734 GPRESSURE: 1917000 157.483 -9.79365 114.355 119.499 125.494 58.0532 38.0927 34.8925 149.415 PRESSAVG: 1917000 -14.349 9.16741 -24.1281 9.1674 3.7772 4.36989 -24.1281 4.36988 13.7746 GPRESSAVG: 1917000 -14.3143 9.02611 -24.6232 9.11198 3.73601 4.65541 -24.501 4.68598 13.9751 TIMING: 1917000 CPU: 5042.93, 0.00260666/step Wall: 5042.93, 0.00260666/step, 5.85266 hours remaining, 209.402344 MB of memory in use. ENERGY: 1917000 648.4929 1875.7177 1824.1148 111.9984 -213120.8697 18299.6711 0.0000 0.0000 34710.8534 -155650.0215 300.4945 -190360.8748 -155559.9117 300.1944 111.7652 144.1304 560058.9392 1.0676 1.1322 PRESSURE: 1918000 162.778 39.5348 9.29061 39.5351 48.5157 -5.06578 9.29322 -5.06358 302.875 GPRESSURE: 1918000 184.118 75.9607 -49.0903 90.6019 120.715 -59.1817 54.371 26.4207 304.559 PRESSAVG: 1918000 -6.44409 -2.9468 -11.3318 -2.94677 -4.818 12.8768 -11.3318 12.8769 29.1428 GPRESSAVG: 1918000 -6.49014 -2.96996 -11.481 -2.72313 -5.00479 12.5621 -10.972 13.0538 29.2158 TIMING: 1918000 CPU: 5045.53, 0.00259718/step Wall: 5045.53, 0.00259718/step, 5.83068 hours remaining, 209.402344 MB of memory in use. ENERGY: 1918000 645.0584 1910.5568 1833.6145 117.5103 -213070.1251 18227.7846 0.0000 0.0000 34450.2494 -155885.3511 298.2385 -190335.6005 -155793.4459 299.1213 171.3897 203.1306 560464.8146 5.9602 5.9070 PRESSURE: 1919000 -67.4833 12.3986 -60.8601 12.3978 -218.078 94.5969 -60.8612 94.5961 25.4165 GPRESSURE: 1919000 -46.6331 27.2053 91.086 46.1978 -165.932 103.593 -117.124 75.8492 51.0294 PRESSAVG: 1919000 37.8208 -1.24393 -9.72854 -1.24394 -14.0933 21.5388 -9.72856 21.5387 -1.92137 GPRESSAVG: 1919000 37.863 -1.43967 -9.03149 -1.07192 -14.1615 21.8556 -9.92056 21.4609 -2.06092 TIMING: 1919000 CPU: 5048.13, 0.00260118/step Wall: 5048.13, 0.00260118/step, 5.83893 hours remaining, 209.402344 MB of memory in use. ENERGY: 1919000 598.4585 1902.0226 1843.8147 101.5557 -212703.1656 18051.4411 0.0000 0.0000 34335.3164 -155870.5565 297.2435 -190205.8729 -155776.8787 298.4766 -86.7148 -53.8451 562127.2612 7.2687 7.2135 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1920000 WRITING COORDINATES TO RESTART FILE AT STEP 1920000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1920000 2.4004 -123.126 -16.8733 -123.126 -22.4038 58.3007 -16.8715 58.2999 -281.767 GPRESSURE: 1920000 43.572 -47.9261 -27.5411 -156.089 12.9447 -1.47085 -4.43039 10.1907 -267.381 PRESSAVG: 1920000 24.7603 25.222 -11.2053 25.222 -32.0001 -9.20907 -11.2053 -9.20904 7.49126 GPRESSAVG: 1920000 24.7111 25.0132 -11.334 25.1599 -32.1875 -9.21228 -10.9746 -9.1383 7.69175 TIMING: 1920000 CPU: 5050.8, 0.00266476/step Wall: 5050.8, 0.00266476/step, 5.9809 hours remaining, 209.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920000 651.5062 1843.7907 1843.6550 107.1126 -212767.7016 18028.2307 0.0000 0.0000 34308.2711 -155985.1354 297.0093 -190293.4065 -155899.4441 298.6418 -100.5901 -70.2880 561797.8443 0.0838 0.0718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1920000 WRITING VELOCITIES TO RESTART FILE AT STEP 1920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5054.95 LDB: ============== END OF LOAD BALANCING =============== 5054.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5054.95 LDB: ============= START OF LOAD BALANCING ============== 5055.21 LDB: Largest compute 5796 load 0.021823 is 18.2% of average load 0.120128 LDB: Average compute 0.001365 is 1.1% of average load 0.120128 LDB: TIME 5055.22 LOAD: AVG 0.120128 MAX 0.168062 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.293 MB LDB: TIME 5055.22 LOAD: AVG 0.120128 MAX 0.168062 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: TIME 5055.22 LOAD: AVG 0.120128 MAX 0.168062 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5055.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5055.22 PRESSURE: 1921000 6.97269 31.3104 26.9219 31.3095 -38.305 -53.6226 26.9228 -53.6229 -97.7309 GPRESSURE: 1921000 -6.20093 -2.56341 25.9162 74.2306 -36.9232 54.9163 -3.75258 -140.394 18.3915 PRESSAVG: 1921000 -11.2337 -13.3861 -15.6374 -13.3861 34.8775 -17.1938 -15.6374 -17.1938 -24.8292 GPRESSAVG: 1921000 -11.358 -12.7698 -15.4801 -13.9179 34.8844 -17.0966 -15.7372 -17.3792 -24.7601 TIMING: 1921000 CPU: 5053.42, 0.00261894/step Wall: 5053.42, 0.00261894/step, 5.87733 hours remaining, 208.230469 MB of memory in use. ENERGY: 1921000 650.4245 1919.3051 1852.9107 112.8776 -213206.4044 18241.3616 0.0000 0.0000 34559.7660 -155869.7588 299.1865 -190429.5248 -155772.6105 299.4484 -43.0211 -8.2442 561447.2257 -0.3952 -0.4112 PRESSURE: 1922000 -160.13 102.681 -7.4773 102.681 -293.292 -105.693 -7.47636 -105.693 -199.391 GPRESSURE: 1922000 -109.78 53.5858 -97.7041 30.6902 -201.93 -179.667 28.2923 -116.814 -239.315 PRESSAVG: 1922000 5.07345 -3.91647 11.7142 -3.91649 -11.3725 13.3253 11.7143 13.3253 17.6955 GPRESSAVG: 1922000 5.23564 -4.0398 11.3749 -3.59374 -11.5114 13.139 11.6733 13.1927 17.9202 TIMING: 1922000 CPU: 5056, 0.00258781/step Wall: 5056, 0.00258781/step, 5.80675 hours remaining, 208.429688 MB of memory in use. ENERGY: 1922000 626.4326 1934.3896 1854.0888 98.7381 -212550.4785 17819.2703 0.0000 0.0000 34515.3197 -155702.2395 298.8018 -190217.5592 -155606.0933 299.0524 -217.6041 -183.6751 562925.6447 3.7988 3.8815 PRESSURE: 1923000 -217.514 70.1854 64.0941 70.1866 -289.314 57.2993 64.0942 57.2998 -155.937 GPRESSURE: 1923000 -161.483 93.522 -16.2324 21.1373 -265.442 121.77 209.156 21.719 -126.267 PRESSAVG: 1923000 6.39484 3.64164 4.43463 3.6417 9.87158 0.769067 4.43466 0.769085 -3.13867 GPRESSAVG: 1923000 6.39147 3.55254 4.12781 3.29984 9.82124 0.607928 4.46066 1.07336 -3.13514 TIMING: 1923000 CPU: 5058.6, 0.0025932/step Wall: 5058.6, 0.0025932/step, 5.81814 hours remaining, 208.429688 MB of memory in use. ENERGY: 1923000 664.0136 1930.1906 1816.1656 111.2087 -213188.3533 18086.3890 0.0000 0.0000 34536.6950 -156043.6909 298.9868 -190580.3859 -155937.7713 298.6809 -220.9217 -184.3973 563580.3474 4.3759 4.3592 PRESSURE: 1924000 11.4228 -125.19 24.4917 -125.191 63.5598 159.232 24.4927 159.232 108.379 GPRESSURE: 1924000 36.8046 -47.9073 9.55642 -144.424 112.594 146.772 88.3056 182.325 127.887 PRESSAVG: 1924000 -29.1274 -0.220731 6.28571 -0.220731 15.9616 14.0217 6.28569 14.0217 46.0222 GPRESSAVG: 1924000 -29.0231 -0.268604 6.38814 -0.0830218 16.0408 13.5892 6.54986 14.0019 46.046 TIMING: 1924000 CPU: 5061.19, 0.00259672/step Wall: 5061.19, 0.00259672/step, 5.82532 hours remaining, 208.429688 MB of memory in use. ENERGY: 1924000 648.3340 1872.2483 1859.3926 98.1682 -213753.7045 18501.0151 0.0000 0.0000 34616.1624 -156158.3839 299.6748 -190774.5463 -156062.7414 298.3982 61.1205 92.4283 561682.2125 10.9521 11.0212 LDB: ============= START OF LOAD BALANCING ============== 5065.33 LDB: ============== END OF LOAD BALANCING =============== 5065.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5065.34 LDB: ============= START OF LOAD BALANCING ============== 5065.6 LDB: Largest compute 5797 load 0.022423 is 18.7% of average load 0.120168 LDB: Average compute 0.001364 is 1.1% of average load 0.120168 LDB: TIME 5065.6 LOAD: AVG 0.120168 MAX 0.167276 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.539 MB LDB: TIME 5065.6 LOAD: AVG 0.120168 MAX 0.167276 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: TIME 5065.6 LOAD: AVG 0.120168 MAX 0.167276 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5065.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5065.61 PRESSURE: 1925000 38.6781 -117.863 -78.9901 -117.862 -86.8815 -135.658 -78.9905 -135.656 -62.6344 GPRESSURE: 1925000 70.1415 -56.5133 -8.07229 -133.59 -6.79985 -207.708 -111.095 -77.9494 -80.1587 PRESSAVG: 1925000 -12.7902 11.6127 10.9404 11.6127 9.6777 -8.48584 10.9404 -8.48584 3.07003 GPRESSAVG: 1925000 -12.882 11.6766 11.0931 11.3834 9.72952 -8.74212 10.8916 -8.61127 2.99884 TIMING: 1925000 CPU: 5063.81, 0.00261238/step Wall: 5063.81, 0.00261238/step, 5.85972 hours remaining, 209.718750 MB of memory in use. ENERGY: 1925000 651.2905 1799.5408 1865.2160 96.6570 -213386.6914 18292.3427 0.0000 0.0000 34214.5492 -156467.0952 296.1980 -190681.6443 -156373.4267 297.7360 -36.9459 -5.6057 561487.3623 -0.0142 -0.0512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1925000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1925000 WRITING COORDINATES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1926000 -154.211 -37.712 -20.7428 -37.7131 225.662 68.1141 -20.7429 68.1141 -140.112 GPRESSURE: 1926000 -169.54 -82.7571 83.7653 -51.1542 234.002 27.5461 -70.8576 57.0036 -41.2674 PRESSAVG: 1926000 1.46957 12.1146 19.4988 12.1146 41.6694 32.6404 19.4988 32.6404 -4.51437 GPRESSAVG: 1926000 1.41328 11.943 19.8357 12.5208 41.5496 32.903 19.1616 32.1847 -4.31535 TIMING: 1926000 CPU: 5066.42, 0.00261385/step Wall: 5066.42, 0.00261385/step, 5.86228 hours remaining, 209.917969 MB of memory in use. ENERGY: 1926000 665.0862 1872.8775 1882.5719 111.3511 -213184.8004 18134.9612 0.0000 0.0000 34388.9120 -156129.0405 297.7075 -190517.9525 -156029.7139 298.0491 -22.8870 7.7316 562480.4291 12.8749 12.8825 PRESSURE: 1927000 160.966 32.5015 65.5113 32.5019 -66.2397 -69.4441 65.5123 -69.4438 265.232 GPRESSURE: 1927000 224.781 61.5146 52.3329 80.5764 -59.5312 -31.9562 86.2854 -91.7395 285.176 PRESSAVG: 1927000 -7.86113 28.6598 0.664274 28.6598 24.2477 11.5579 0.664263 11.5579 -10.3245 GPRESSAVG: 1927000 -7.62285 28.3694 0.57509 28.3358 24.1769 11.8485 0.561191 11.3722 -10.722 TIMING: 1927000 CPU: 5069.01, 0.00259365/step Wall: 5069.01, 0.00259365/step, 5.81627 hours remaining, 209.917969 MB of memory in use. ENERGY: 1927000 621.1638 1907.0154 1864.0941 104.3473 -212923.7489 18306.8853 0.0000 0.0000 34629.1480 -155491.0950 299.7872 -190120.2430 -155396.3918 299.3216 119.9863 150.1417 562903.1943 2.0207 1.9440 PRESSURE: 1928000 -45.5567 107.531 -68.1814 107.531 -70.2396 27.41 -68.18 27.4107 57.3399 GPRESSURE: 1928000 -22.9684 138.191 -62.519 36.1445 -40.4517 91.3465 -56.5997 25.7913 95.6215 PRESSAVG: 1928000 -30.6267 28.7007 -4.27989 28.7007 33.6702 -18.3858 -4.27989 -18.3857 -24.9465 GPRESSAVG: 1928000 -30.6528 29.1549 -3.90014 28.6242 33.8317 -18.7353 -4.11988 -17.9173 -24.8613 TIMING: 1928000 CPU: 5071.61, 0.00259295/step Wall: 5071.61, 0.00259295/step, 5.81398 hours remaining, 209.917969 MB of memory in use. ENERGY: 1928000 626.4094 1852.3116 1855.3691 115.6586 -212933.6502 18279.5392 0.0000 0.0000 34752.2138 -155452.1484 300.8526 -190204.3622 -155353.6840 299.7291 -19.4855 10.7338 563169.1624 -7.3010 -7.2275 LDB: ============= START OF LOAD BALANCING ============== 5075.74 LDB: ============== END OF LOAD BALANCING =============== 5075.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5075.75 LDB: ============= START OF LOAD BALANCING ============== 5076.01 LDB: Largest compute 5796 load 0.021733 is 18.1% of average load 0.120179 LDB: Average compute 0.001365 is 1.1% of average load 0.120179 LDB: TIME 5076.01 LOAD: AVG 0.120179 MAX 0.168394 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.113 MB LDB: TIME 5076.01 LOAD: AVG 0.120179 MAX 0.168394 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: TIME 5076.01 LOAD: AVG 0.120179 MAX 0.168394 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: ============== END OF LOAD BALANCING =============== 5076.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5076.02 PRESSURE: 1929000 128.56 -142.633 -60.0789 -142.633 93.4572 148.095 -60.079 148.094 25.8984 GPRESSURE: 1929000 192.546 -142.28 54.955 -114.064 93.6939 118.397 -89.5736 115.279 56.444 PRESSAVG: 1929000 44.3187 24.9506 15.2854 24.9506 -26.9878 -2.08966 15.2853 -2.08964 -11.8123 GPRESSAVG: 1929000 44.1729 24.6295 15.1118 25.7791 -27.4246 -1.59154 15.4037 -2.42207 -11.4562 TIMING: 1929000 CPU: 5074.21, 0.00260636/step Wall: 5074.21, 0.00260636/step, 5.84331 hours remaining, 209.648438 MB of memory in use. ENERGY: 1929000 648.8481 1881.6367 1835.3663 119.3879 -213014.8854 18467.6393 0.0000 0.0000 34632.1339 -155429.8732 299.8130 -190062.0071 -155330.0800 299.8859 82.6385 114.2279 563636.7190 1.8396 1.7640 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1930000 WRITING COORDINATES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1930000 63.049 30.9418 -12.5615 30.9421 -265.864 108.525 -12.561 108.525 -24.9591 GPRESSURE: 1930000 123.708 50.2862 111.417 6.89798 -299.755 110.076 0.0205072 60.6132 48.7404 PRESSAVG: 1930000 0.941516 -3.79106 2.30127 -3.79103 15.0108 31.9355 2.30121 31.9355 -8.77824 GPRESSAVG: 1930000 1.27381 -3.3875 2.32859 -4.44127 15.2348 31.6973 2.18393 32.1947 -9.39947 TIMING: 1930000 CPU: 5076.87, 0.00266199/step Wall: 5076.87, 0.00266199/step, 5.9673 hours remaining, 209.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930000 643.6557 1895.8658 1858.9709 104.6956 -212946.4057 18084.9469 0.0000 0.0000 34587.8253 -155770.4454 299.4295 -190358.2707 -155670.0853 299.3790 -75.9246 -42.4357 561184.8097 2.3914 2.3697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1930000 PRESSURE: 1931000 50.3113 -18.0686 98.8712 -18.0674 18.4463 130.541 98.8705 130.541 2.85068 GPRESSURE: 1931000 71.2422 -37.7636 -11.0259 1.45299 68.2075 80.3451 135.286 161.838 38.6416 PRESSAVG: 1931000 25.4514 -9.49053 -0.788005 -9.49057 -6.24007 4.54751 -0.788014 4.54749 19.3051 GPRESSAVG: 1931000 24.9854 -9.42834 -0.752941 -9.2596 -6.01995 5.13103 -0.713092 4.06767 19.2487 TIMING: 1931000 CPU: 5079.47, 0.00259829/step Wall: 5079.47, 0.00259829/step, 5.82377 hours remaining, 209.851562 MB of memory in use. ENERGY: 1931000 643.5845 1817.2229 1871.9636 94.2985 -213165.8975 18309.3383 0.0000 0.0000 34397.8466 -156031.6430 297.7848 -190429.4896 -155932.6029 298.9745 23.8694 59.3638 562110.2854 12.8388 12.7381 PRESSURE: 1932000 211.368 -51.3567 -179.805 -51.3577 218.207 251.421 -179.805 251.422 -96.3088 GPRESSURE: 1932000 219.448 -140.053 -238.668 55.6578 277.946 229.571 -222.784 235.938 -59.3011 PRESSAVG: 1932000 -4.80134 13.4794 7.84546 13.4794 -14.1466 15.9682 7.84545 15.9683 8.96588 GPRESSAVG: 1932000 -4.75415 13.484 7.85979 13.2046 -14.3756 15.2331 8.13911 16.3384 9.214 TIMING: 1932000 CPU: 5082.06, 0.0025894/step Wall: 5082.06, 0.0025894/step, 5.80313 hours remaining, 209.851562 MB of memory in use. ENERGY: 1932000 636.2434 1828.5208 1869.9841 102.3915 -213356.2397 18565.0396 0.0000 0.0000 34568.9269 -155785.1333 299.2659 -190354.0603 -155691.9470 298.5860 111.0890 146.0311 562626.5263 -3.3274 -3.3052 LDB: ============= START OF LOAD BALANCING ============== 5086.2 LDB: ============== END OF LOAD BALANCING =============== 5086.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5086.21 LDB: ============= START OF LOAD BALANCING ============== 5086.46 LDB: Largest compute 5795 load 0.023013 is 19.1% of average load 0.120216 LDB: Average compute 0.001360 is 1.1% of average load 0.120216 LDB: TIME 5086.47 LOAD: AVG 0.120216 MAX 0.169918 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.426 MB LDB: TIME 5086.47 LOAD: AVG 0.120216 MAX 0.169918 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.426 MB LDB: TIME 5086.47 LOAD: AVG 0.120216 MAX 0.169918 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5086.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5086.48 PRESSURE: 1933000 73.9943 144.45 -52.6915 144.449 14.0256 -89.8333 -52.6916 -89.8352 39.7497 GPRESSURE: 1933000 108.423 -0.116677 -23.5093 189.515 12.9153 -82.0354 -2.49261 -112.38 106.752 PRESSAVG: 1933000 17.5093 32.2755 -46.0621 32.2755 10.8441 11.1545 -46.0621 11.1545 -23.7146 GPRESSAVG: 1933000 17.3017 32.4274 -46.5542 32.0056 10.7902 10.8201 -45.4655 11.3965 -23.4932 TIMING: 1933000 CPU: 5084.67, 0.00260376/step Wall: 5084.67, 0.00260376/step, 5.8346 hours remaining, 207.917969 MB of memory in use. ENERGY: 1933000 648.5606 1906.8022 1857.1293 95.6367 -212802.5022 18328.9365 0.0000 0.0000 34401.1329 -155564.3040 297.8133 -189965.4369 -155473.9309 299.2238 42.5899 76.0302 562358.6852 1.5462 1.5329 PRESSURE: 1934000 4.83724 -16.7087 -45.306 -16.7081 300.686 -35.0033 -45.3068 -35.0038 -159.114 GPRESSURE: 1934000 75.8567 -13.105 -27.8811 -60.1118 302.182 -142.164 -41.8067 53.1621 -129.973 PRESSAVG: 1934000 -51.9383 10.478 -20.8628 10.478 8.13608 6.11953 -20.8628 6.11956 36.5995 GPRESSAVG: 1934000 -51.828 10.0683 -20.1562 10.5366 8.13276 6.15165 -21.5194 5.94272 36.6819 TIMING: 1934000 CPU: 5087.25, 0.00258768/step Wall: 5087.25, 0.00258768/step, 5.79783 hours remaining, 207.917969 MB of memory in use. ENERGY: 1934000 655.2445 1827.1359 1864.6659 117.1514 -212844.9000 18245.6403 0.0000 0.0000 34685.4708 -155449.5912 300.2748 -190135.0621 -155355.0538 300.0634 48.8029 82.6884 561435.5170 -2.4009 -2.3378 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1935000 WRITING COORDINATES TO RESTART FILE AT STEP 1935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1935000 154.316 36.7274 122.963 36.7286 0.878413 -24.6741 122.963 -24.6729 -7.50547 GPRESSURE: 1935000 155.767 111.135 17.2806 -52.9535 -13.7466 76.1249 174.148 -34.2489 109.75 PRESSAVG: 1935000 -18.2107 -12.603 9.52092 -12.603 38.8407 23.4512 9.52096 23.4512 -31.071 GPRESSAVG: 1935000 -18.1122 -12.2557 8.93919 -12.6852 38.6097 23.7191 9.90727 23.8213 -30.697 TIMING: 1935000 CPU: 5090.25, 0.00299983/step Wall: 5090.25, 0.00299983/step, 6.72046 hours remaining, 207.917969 MB of memory in use. ENERGY: 1935000 620.7866 1860.4356 1832.1826 98.2773 -213006.9257 18329.9142 0.0000 0.0000 34748.4102 -155516.9193 300.8197 -190265.3295 -155425.6823 299.9868 49.2295 83.9234 561894.5170 -3.4803 -3.3998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1935000 PRESSURE: 1936000 138.558 76.7603 -2.12093 76.7584 54.2338 -78.1308 -2.12134 -78.1295 94.6973 GPRESSURE: 1936000 163.284 3.08519 11.4642 108.351 134.298 -105.797 -52.4397 -63.369 90.644 PRESSAVG: 1936000 1.38763 -0.114279 -13.4687 -0.114297 -29.7515 27.0791 -13.4687 27.0791 21.6572 GPRESSAVG: 1936000 1.3147 -0.306278 -12.8202 0.0671367 -29.5741 27.4796 -13.693 26.6314 21.81 TIMING: 1936000 CPU: 5092.85, 0.00259635/step Wall: 5092.85, 0.00259635/step, 5.81583 hours remaining, 207.917969 MB of memory in use. ENERGY: 1936000 672.8832 1875.5123 1837.4831 99.1412 -213113.0020 18430.1044 0.0000 0.0000 34427.5414 -155770.3365 298.0419 -190197.8779 -155671.8131 299.5701 95.8298 129.4086 560477.1599 -2.2356 -2.1498 LDB: ============= START OF LOAD BALANCING ============== 5096.99 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5096.99 LDB: =============== DONE WITH MIGRATION ================ 5096.99 LDB: ============= START OF LOAD BALANCING ============== 5097.25 LDB: Largest compute 5796 load 0.022241 is 18.5% of average load 0.120152 LDB: Average compute 0.001357 is 1.1% of average load 0.120152 LDB: TIME 5097.26 LOAD: AVG 0.120152 MAX 0.166997 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.199 MB LDB: TIME 5097.26 LOAD: AVG 0.120152 MAX 0.166997 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.199 MB LDB: TIME 5097.26 LOAD: AVG 0.120152 MAX 0.166997 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.199 MB LDB: ============== END OF LOAD BALANCING =============== 5097.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5097.26 PRESSURE: 1937000 33.0873 -50.9022 21.0501 -50.9022 88.2633 -63.1943 21.0493 -63.1943 -90.6906 GPRESSURE: 1937000 99.9074 -130.63 -10.3945 -63.7048 49.8435 -135.918 -41.6099 27.7186 -29.5022 PRESSAVG: 1937000 -8.65834 -1.97241 11.5038 -1.97246 1.29659 -15.6613 11.5038 -15.6614 2.90117 GPRESSAVG: 1937000 -8.80746 -1.98915 11.2396 -1.81271 1.22786 -15.9406 11.4663 -15.5466 2.97864 TIMING: 1937000 CPU: 5095.46, 0.00260834/step Wall: 5095.46, 0.00260834/step, 5.84195 hours remaining, 209.718750 MB of memory in use. ENERGY: 1937000 638.8829 1841.6921 1844.5901 103.8061 -213002.5398 18113.4830 0.0000 0.0000 34345.5108 -156114.5748 297.3317 -190460.0856 -156019.6825 298.5013 10.2200 40.0829 560954.0907 -1.4869 -1.5337 PRESSURE: 1938000 -201.499 59.4158 121.384 59.4171 -54.4723 177.873 121.385 177.873 -50.02 GPRESSURE: 1938000 -176.094 66.1677 184.24 58.1981 -70.107 119.315 -3.40232 163.807 32.4899 PRESSAVG: 1938000 -22.6408 5.24454 16.5699 5.24454 33.2213 16.0803 16.5699 16.0804 -7.90931 GPRESSAVG: 1938000 -22.6844 5.32645 16.5053 4.45771 33.2645 15.8716 16.695 16.0896 -8.01472 TIMING: 1938000 CPU: 5098.05, 0.00259159/step Wall: 5098.05, 0.00259159/step, 5.80373 hours remaining, 209.718750 MB of memory in use. ENERGY: 1938000 617.8282 1864.5419 1844.6275 113.7067 -213095.2789 18189.8437 0.0000 0.0000 34690.7832 -155773.9477 300.3208 -190464.7310 -155682.8364 298.5016 -101.9971 -71.2372 562223.6876 0.8904 0.8551 PRESSURE: 1939000 54.7394 -28.8138 -47.7481 -28.8139 336.456 32.769 -47.7476 32.7688 460.201 GPRESSURE: 1939000 92.9966 36.5367 -52.8114 1.2124 328.44 29.5934 -57.8885 71.9733 518.626 PRESSAVG: 1939000 -11.1958 -0.334359 2.46963 -0.334356 -10.2358 17.8064 2.46966 17.8065 12.401 GPRESSAVG: 1939000 -11.1912 -0.553688 2.74637 0.0949424 -10.3276 17.6366 2.54078 17.7743 12.5334 TIMING: 1939000 CPU: 5100.65, 0.00259604/step Wall: 5100.65, 0.00259604/step, 5.81297 hours remaining, 209.718750 MB of memory in use. ENERGY: 1939000 609.7817 1873.9740 1837.1745 105.2163 -213144.6938 18467.4503 0.0000 0.0000 34719.2897 -155531.8073 300.5676 -190251.0970 -155428.2137 299.6132 283.7988 313.3540 560462.2882 -3.0102 -2.9951 PRESSURE: 1940000 -268.1 -34.1354 -87.7658 -34.135 -93.5276 -63.4506 -87.7646 -63.4504 -369.523 GPRESSURE: 1940000 -208.703 -89.8989 -153.044 -32.53 -100.234 -33.8065 15.9752 -162.416 -332.248 PRESSAVG: 1940000 21.0159 35.8238 -27.995 35.8238 19.0146 -4.04119 -27.995 -4.04114 -11.3422 GPRESSAVG: 1940000 20.9341 35.7465 -27.9028 35.9034 19.3822 -3.97985 -27.943 -4.44268 -11.1865 TIMING: 1940000 CPU: 5103.24, 0.00259494/step Wall: 5103.24, 0.00259494/step, 5.80978 hours remaining, 209.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940000 676.5677 1920.0151 1829.0796 108.6545 -212426.7047 17773.4690 0.0000 0.0000 34785.8717 -155333.0471 301.1440 -190118.9188 -155234.2026 299.9618 -243.7171 -213.7284 562495.2066 9.5628 9.7100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1940000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1940000 WRITING COORDINATES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5107.4 LDB: ============== END OF LOAD BALANCING =============== 5107.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5107.4 LDB: ============= START OF LOAD BALANCING ============== 5107.66 LDB: Largest compute 5795 load 0.022068 is 18.4% of average load 0.120221 LDB: Average compute 0.001367 is 1.1% of average load 0.120221 LDB: TIME 5107.67 LOAD: AVG 0.120221 MAX 0.170223 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.227 MB LDB: TIME 5107.67 LOAD: AVG 0.120221 MAX 0.170223 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: TIME 5107.67 LOAD: AVG 0.120221 MAX 0.170223 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: ============== END OF LOAD BALANCING =============== 5107.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5107.67 PRESSURE: 1941000 -7.4845 11.4452 3.93742 11.4448 7.60825 80.8986 3.93697 80.8986 -245.667 GPRESSURE: 1941000 -0.710823 -1.4219 -58.4078 47.8086 55.7661 5.55559 67.9589 122.725 -206.065 PRESSAVG: 1941000 44.0495 -3.09548 7.60206 -3.09551 -9.5777 -10.1553 7.60205 -10.1553 -28.8777 GPRESSAVG: 1941000 44.4649 -2.5157 8.05797 -2.98313 -9.71053 -10.0558 7.69384 -9.80763 -29.0987 TIMING: 1941000 CPU: 5105.87, 0.00262815/step Wall: 5105.87, 0.00262815/step, 5.88342 hours remaining, 210.285156 MB of memory in use. ENERGY: 1941000 675.1201 1879.7115 1840.3830 97.4073 -212954.3565 18261.0196 0.0000 0.0000 34763.9568 -155436.7582 300.9542 -190200.7150 -155345.8419 300.1269 -81.8479 -50.3364 563394.7259 1.8647 1.8852 PRESSURE: 1942000 -143.981 52.1513 -62.0923 52.1523 40.5881 -142.123 -62.0926 -142.121 -196.802 GPRESSURE: 1942000 -167.463 44.1692 -101.051 79.0851 116.81 -95.4005 -81.3659 -211.059 -146.475 PRESSAVG: 1942000 -5.76478 -13.6711 23.5943 -13.6711 -11.1817 -10.6222 23.5944 -10.6221 9.2265 GPRESSAVG: 1942000 -5.91345 -14.2312 23.6551 -13.5693 -11.0552 -10.669 22.9743 -10.6362 9.31877 TIMING: 1942000 CPU: 5108.46, 0.00259353/step Wall: 5108.46, 0.00259353/step, 5.80518 hours remaining, 210.484375 MB of memory in use. ENERGY: 1942000 639.8532 1935.2547 1822.1070 108.6367 -212447.0319 17971.5051 0.0000 0.0000 34599.6846 -155369.9907 299.5321 -189969.6753 -155277.1714 299.7186 -100.0651 -65.7093 562272.4493 -2.5733 -2.5500 PRESSURE: 1943000 25.6507 -4.36974 -62.8558 -4.36977 -407.688 75.1845 -62.8549 75.1838 171.651 GPRESSURE: 1943000 76.6334 -36.7921 -93.6787 -56.7199 -354.536 133.527 16.9732 -8.32063 157.039 PRESSAVG: 1943000 -3.38491 -16.5114 -5.52705 -16.5113 -12.4049 -2.30469 -5.52706 -2.30468 18.5306 GPRESSAVG: 1943000 -3.20996 -16.2823 -5.48075 -16.2349 -12.5029 -1.90716 -5.29206 -2.60987 18.5238 TIMING: 1943000 CPU: 5111.06, 0.00259391/step Wall: 5111.06, 0.00259391/step, 5.80532 hours remaining, 210.484375 MB of memory in use. ENERGY: 1943000 673.2620 1922.9934 1841.9978 112.3302 -212414.9648 17963.8915 0.0000 0.0000 34612.4151 -155288.0748 299.6423 -189900.4900 -155196.6612 300.6650 -70.1288 -40.2877 561833.5742 0.9136 0.9370 PRESSURE: 1944000 422.034 34.7793 65.0243 34.7787 -9.86921 -52.8972 65.0243 -52.8968 58.8071 GPRESSURE: 1944000 508.494 63.6479 54.561 -12.3667 24.2682 0.0432634 40.7337 -100.841 41.9275 PRESSAVG: 1944000 0.887413 21.5696 -4.46725 21.5696 7.68909 23.4716 -4.46725 23.4716 -4.83368 GPRESSAVG: 1944000 0.987652 21.5336 -4.55067 21.4317 7.63169 23.0209 -4.75379 24.3012 -4.9315 TIMING: 1944000 CPU: 5113.65, 0.00258991/step Wall: 5113.65, 0.00258991/step, 5.79565 hours remaining, 210.484375 MB of memory in use. ENERGY: 1944000 638.5875 1861.8201 1853.4106 103.6152 -213058.4674 18454.0930 0.0000 0.0000 34782.0220 -155364.9190 301.1106 -190146.9410 -155275.7305 300.4006 156.9907 191.5632 563279.7021 1.2476 1.2293 LDB: ============= START OF LOAD BALANCING ============== 5117.79 LDB: ============== END OF LOAD BALANCING =============== 5117.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5117.79 LDB: ============= START OF LOAD BALANCING ============== 5118.05 LDB: Largest compute 5795 load 0.022472 is 18.7% of average load 0.120205 LDB: Average compute 0.001363 is 1.1% of average load 0.120205 LDB: TIME 5118.05 LOAD: AVG 0.120205 MAX 0.168563 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.457 MB LDB: TIME 5118.05 LOAD: AVG 0.120205 MAX 0.168563 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.609 MB LDB: TIME 5118.05 LOAD: AVG 0.120205 MAX 0.168563 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5118.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5118.06 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1945000 WRITING COORDINATES TO RESTART FILE AT STEP 1945000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1945000 -10.1371 11.3947 59.9913 11.3955 -98.3439 249.387 59.9913 249.386 29.0596 GPRESSURE: 1945000 -30.5493 38.4993 40.8083 -72.5635 0.199783 276.417 164.855 262.556 41.3062 PRESSAVG: 1945000 12.753 4.55026 22.9629 4.55022 -11.9767 -9.36244 22.9629 -9.36241 14.205 GPRESSAVG: 1945000 12.6175 4.9605 22.8966 4.14103 -11.5626 -9.2325 23.656 -9.45455 14.402 TIMING: 1945000 CPU: 5116.35, 0.00270918/step Wall: 5116.35, 0.00270918/step, 6.06179 hours remaining, 209.972656 MB of memory in use. ENERGY: 1945000 625.7274 1872.3707 1859.6152 103.2940 -212656.8594 18011.4663 0.0000 0.0000 34565.2932 -155619.0926 299.2344 -190184.3858 -155522.3036 299.7847 -26.4738 3.6522 563595.1589 4.9938 5.1523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1945000 WRITING VELOCITIES TO RESTART FILE AT STEP 1945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1946000 185.279 34.448 -165.362 34.4481 79.0908 -64.4136 -165.363 -64.4144 -193.755 GPRESSURE: 1946000 218.251 -33.385 -134.681 87.1941 77.5594 -53.7772 -182.209 -15.1581 -111.79 PRESSAVG: 1946000 3.77917 16.4053 4.25401 16.4053 20.4871 -15.6466 4.25401 -15.6466 -20.3441 GPRESSAVG: 1946000 4.14293 15.9341 4.10167 16.6088 20.2645 -15.3022 3.90871 -16.0603 -20.2939 TIMING: 1946000 CPU: 5118.97, 0.00261273/step Wall: 5118.97, 0.00261273/step, 5.84526 hours remaining, 209.972656 MB of memory in use. ENERGY: 1946000 626.7714 1905.2449 1839.3491 101.5141 -213244.8136 18262.6313 0.0000 0.0000 34632.1895 -155877.1132 299.8135 -190509.3028 -155788.7621 298.8616 23.5381 61.3402 562048.7287 1.3074 1.3712 PRESSURE: 1947000 167.297 -94.5559 -118.257 -94.5551 173.519 80.3743 -118.256 80.3724 64.0698 GPRESSURE: 1947000 231.723 -81.5065 -113.362 -95.5029 156.122 62.2265 -163.266 25.467 115.205 PRESSAVG: 1947000 0.377968 2.99419 -10.8289 2.99421 -2.83646 -9.6168 -10.8289 -9.61682 0.405462 GPRESSAVG: 1947000 0.500909 3.22053 -11.0461 3.02632 -2.75474 -9.86757 -10.7307 -9.48735 0.250131 TIMING: 1947000 CPU: 5121.56, 0.00259655/step Wall: 5121.56, 0.00259655/step, 5.80834 hours remaining, 209.972656 MB of memory in use. ENERGY: 1947000 644.9599 1890.4410 1830.9804 119.0883 -213395.0228 18396.1135 0.0000 0.0000 34556.7540 -155956.6859 299.1605 -190513.4398 -155863.8826 299.4075 134.9619 167.6833 561924.4257 -0.6843 -0.6679 PRESSURE: 1948000 67.885 16.226 64.9953 16.2261 90.4736 -66.8982 64.9954 -66.898 229.101 GPRESSURE: 1948000 108.374 97.1594 77.0327 -78.1726 141.422 -129.648 118.385 -15.7611 238.836 PRESSAVG: 1948000 -42.3853 8.00678 -2.93158 8.00673 13.3857 -27.6012 -2.93161 -27.6012 21.3503 GPRESSAVG: 1948000 -42.626 7.68462 -2.73741 8.07552 13.8307 -27.5933 -2.69789 -27.3068 21.2434 TIMING: 1948000 CPU: 5124.17, 0.00260344/step Wall: 5124.17, 0.00260344/step, 5.82303 hours remaining, 209.972656 MB of memory in use. ENERGY: 1948000 622.8167 1882.3576 1860.2539 111.8995 -213058.3686 18278.1971 0.0000 0.0000 34749.6967 -155553.1471 300.8308 -190302.8438 -155461.4384 298.9091 129.1533 162.8771 560798.4972 -2.5498 -2.5173 LDB: ============= START OF LOAD BALANCING ============== 5128.31 LDB: ============== END OF LOAD BALANCING =============== 5128.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5128.31 LDB: ============= START OF LOAD BALANCING ============== 5128.57 LDB: Largest compute 5786 load 0.021933 is 18.2% of average load 0.120189 LDB: Average compute 0.001356 is 1.1% of average load 0.120189 LDB: TIME 5128.58 LOAD: AVG 0.120189 MAX 0.169176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 5128.58 LOAD: AVG 0.120189 MAX 0.169176 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 5128.58 LOAD: AVG 0.120189 MAX 0.169176 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5128.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5128.58 PRESSURE: 1949000 -208.092 -144.703 61.5794 -144.703 -140.906 -27.8651 61.5787 -27.8657 -46.6395 GPRESSURE: 1949000 -192.347 -52.9679 84.8229 -163.142 -118.029 -89.2654 69.289 -2.19475 14.4423 PRESSAVG: 1949000 15.1792 -15.569 -0.061633 -15.569 -11.6663 20.9347 -0.0616648 20.9347 3.54804 GPRESSAVG: 1949000 15.2913 -15.0125 0.129413 -15.8363 -11.6123 21.1279 -0.183012 21.0988 3.63708 TIMING: 1949000 CPU: 5126.78, 0.0026088/step Wall: 5126.78, 0.0026088/step, 5.8343 hours remaining, 210.425781 MB of memory in use. ENERGY: 1949000 645.6242 1883.5344 1841.0612 89.4671 -212718.8166 17979.2393 0.0000 0.0000 34720.3484 -155559.5420 300.5767 -190279.8904 -155456.0815 299.9372 -131.8792 -98.6445 562565.8664 2.3537 2.4387 PRESSURE: 1950000 325.466 -97.8053 -82.4852 -97.806 92.4892 29.4935 -82.4849 29.4933 93.6584 GPRESSURE: 1950000 370.019 -121.705 -80.4028 -67.9292 98.1176 -0.766577 -71.6564 97.4127 139.859 PRESSAVG: 1950000 -11.7262 -55.4505 5.89445 -55.4506 4.7587 -26.2257 5.89442 -26.2257 -2.9171 GPRESSAVG: 1950000 -11.7846 -55.8504 6.06229 -55.293 4.47938 -26.3212 5.67368 -26.3596 -2.52913 TIMING: 1950000 CPU: 5129.37, 0.00259259/step Wall: 5129.37, 0.00259259/step, 5.79733 hours remaining, 210.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950000 629.9878 1860.8985 1823.2092 122.4610 -213147.0971 18483.4129 0.0000 0.0000 34638.0957 -155589.0321 299.8647 -190227.1277 -155496.0145 299.6493 170.5377 202.6652 562699.3937 -3.2949 -3.2781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1950000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1950000 WRITING COORDINATES TO RESTART FILE AT STEP 1950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1951000 15.2039 12.746 138.314 12.7454 7.13576 -47.2477 138.312 -47.2482 -15.9255 GPRESSURE: 1951000 53.5087 23.5756 142.136 -55.2141 61.6292 -99.5442 198.548 23.1595 -13.079 PRESSAVG: 1951000 19.7126 4.87254 -1.54162 4.87255 16.0625 3.14398 -1.54161 3.14401 -29.0052 GPRESSAVG: 1951000 19.8316 4.94791 -1.74169 4.9488 16.1543 3.44214 -1.33606 2.95038 -29.3698 TIMING: 1951000 CPU: 5132.32, 0.0029469/step Wall: 5132.32, 0.0029469/step, 6.58879 hours remaining, 210.628906 MB of memory in use. ENERGY: 1951000 624.5453 1880.6671 1861.9326 105.0039 -212955.1340 18202.4514 0.0000 0.0000 34661.8192 -155618.7146 300.0700 -190280.5338 -155525.4554 299.2944 2.1380 34.0197 562020.6779 2.2567 2.2054 PRESSURE: 1952000 101.362 105.759 38.1741 105.76 -265.093 -96.4092 38.1736 -96.4088 -38.4144 GPRESSURE: 1952000 113.31 69.4515 -29.2429 154.369 -234.852 -68.4396 68.2841 -104.068 21.5556 PRESSAVG: 1952000 -14.7753 2.64583 -1.08667 2.64583 26.8592 1.87689 -1.08668 1.87688 -16.6195 GPRESSAVG: 1952000 -14.9021 2.55667 -1.08538 2.65768 26.6767 1.98237 -1.43234 1.66396 -16.296 TIMING: 1952000 CPU: 5134.91, 0.00259523/step Wall: 5134.91, 0.00259523/step, 5.80178 hours remaining, 210.628906 MB of memory in use. ENERGY: 1952000 682.9646 1883.1485 1846.3650 121.0196 -212298.6395 17922.0150 0.0000 0.0000 34496.5452 -155346.5816 298.6392 -189843.1269 -155253.0836 299.9518 -67.3820 -33.3287 562239.9785 -1.5118 -1.5071 LDB: ============= START OF LOAD BALANCING ============== 5139.05 LDB: ============== END OF LOAD BALANCING =============== 5139.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5139.05 LDB: ============= START OF LOAD BALANCING ============== 5139.31 LDB: Largest compute 5797 load 0.022147 is 18.4% of average load 0.120124 LDB: Average compute 0.001359 is 1.1% of average load 0.120124 LDB: TIME 5139.32 LOAD: AVG 0.120124 MAX 0.169397 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 5139.32 LOAD: AVG 0.120124 MAX 0.169397 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: TIME 5139.32 LOAD: AVG 0.120124 MAX 0.169397 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: ============== END OF LOAD BALANCING =============== 5139.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5139.32 PRESSURE: 1953000 82.4439 -27.279 -57.1101 -27.2796 -226.297 37.7971 -57.1108 37.7948 8.12971 GPRESSURE: 1953000 100.642 -41.1772 -122.022 -118.951 -181.119 -87.9533 -28.3352 51.8981 58.4951 PRESSAVG: 1953000 36.99 -7.39819 -13.4358 -7.39819 -20.3742 -14.4086 -13.4358 -14.4086 -22.0998 GPRESSAVG: 1953000 37.0531 -7.40352 -13.4561 -7.50103 -20.4746 -14.6558 -13.3073 -13.692 -22.0226 TIMING: 1953000 CPU: 5137.52, 0.00260499/step Wall: 5137.52, 0.00260499/step, 5.82288 hours remaining, 210.425781 MB of memory in use. ENERGY: 1953000 602.0261 1908.4600 1846.1732 116.7821 -212658.0610 17931.7963 0.0000 0.0000 34596.4287 -155656.3945 299.5039 -190252.8232 -155552.7911 300.0887 -45.2410 -7.3274 562019.7214 -1.8280 -1.8147 PRESSURE: 1954000 -11.6645 -68.2737 58.356 -68.2754 48.8172 182.72 58.3561 182.721 -110.705 GPRESSURE: 1954000 41.0696 -48.6324 39.6352 -54.4687 112.699 143.25 83.1976 293.836 -139.706 PRESSAVG: 1954000 0.531153 -3.84255 -13.183 -3.84259 -18.4561 -26.2158 -13.1831 -26.2158 31.0588 GPRESSAVG: 1954000 0.584279 -3.97097 -12.9352 -3.73576 -18.2296 -26.1883 -13.338 -26.2438 30.8768 TIMING: 1954000 CPU: 5140.11, 0.00259309/step Wall: 5140.11, 0.00259309/step, 5.79556 hours remaining, 210.425781 MB of memory in use. ENERGY: 1954000 645.0631 1874.6978 1836.9216 99.2536 -212740.2864 17962.7590 0.0000 0.0000 34517.7553 -155803.8361 298.8229 -190321.5914 -155709.1401 299.2623 -24.5175 4.6872 561374.8759 4.3779 4.4105 PRESSURE: 1955000 -184.791 13.0903 -41.7301 13.0918 -54.4326 -130.437 -41.7298 -130.437 119.777 GPRESSURE: 1955000 -125.211 -4.79013 29.2677 10.9767 -11.6636 -103.308 -93.4156 -106.577 116.731 PRESSAVG: 1955000 -3.15517 -4.51779 -2.13551 -4.51782 -9.03236 -2.54991 -2.13554 -2.54996 17.2795 GPRESSAVG: 1955000 -3.31409 -4.45381 -1.86322 -4.70584 -9.06597 -2.46761 -1.86806 -2.25599 17.3933 TIMING: 1955000 CPU: 5142.7, 0.00259532/step Wall: 5142.7, 0.00259532/step, 5.79981 hours remaining, 210.425781 MB of memory in use. ENERGY: 1955000 644.6057 1925.7333 1845.7256 114.6774 -213032.5053 18212.6586 0.0000 0.0000 34551.0718 -155738.0328 299.1113 -190289.1046 -155639.0310 298.4950 -39.8154 -6.7147 563231.2164 1.6973 1.6711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1955000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1955000 WRITING COORDINATES TO RESTART FILE AT STEP 1955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1956000 -417.619 146.094 -135.793 146.093 72.7706 -137.775 -135.794 -137.776 -36.0025 GPRESSURE: 1956000 -359.663 185.478 -187.556 150.704 89.2406 -121.056 -97.4492 -144.531 -10.947 PRESSAVG: 1956000 -3.17291 11.1516 -5.18273 11.1516 8.66129 -8.96229 -5.18274 -8.96226 -13.1331 GPRESSAVG: 1956000 -3.19782 11.1188 -4.72854 10.8149 8.33859 -8.89759 -5.52033 -9.28501 -12.9005 TIMING: 1956000 CPU: 5145.32, 0.00261374/step Wall: 5145.32, 0.00261374/step, 5.84025 hours remaining, 210.425781 MB of memory in use. ENERGY: 1956000 654.6336 1872.1371 1832.9953 114.4447 -212491.8877 17863.0060 0.0000 0.0000 34623.5151 -155531.1559 299.7384 -190154.6710 -155436.5767 299.7748 -126.9503 -93.7897 563191.3691 -2.5483 -2.5866 LDB: ============= START OF LOAD BALANCING ============== 5149.46 LDB: ============== END OF LOAD BALANCING =============== 5149.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5149.46 LDB: ============= START OF LOAD BALANCING ============== 5149.72 LDB: Largest compute 5795 load 0.022698 is 18.9% of average load 0.120222 LDB: Average compute 0.001358 is 1.1% of average load 0.120222 LDB: TIME 5149.73 LOAD: AVG 0.120222 MAX 0.169258 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.129 MB LDB: TIME 5149.73 LOAD: AVG 0.120222 MAX 0.169258 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: TIME 5149.73 LOAD: AVG 0.120222 MAX 0.169258 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: ============== END OF LOAD BALANCING =============== 5149.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5149.73 PRESSURE: 1957000 21.3321 -38.1585 62.022 -38.157 150.223 -42.7069 62.0222 -42.7056 128.962 GPRESSURE: 1957000 4.16956 24.647 1.61909 -150.871 200.4 -20.6321 49.2394 -37.0558 200.001 PRESSAVG: 1957000 3.65123 -1.54002 -16.4791 -1.54006 22.3626 -14.1951 -16.4791 -14.1951 -19.2329 GPRESSAVG: 1957000 3.52532 -1.70067 -16.4469 -1.54741 22.4784 -14.1801 -16.6313 -14.3062 -19.1957 TIMING: 1957000 CPU: 5147.92, 0.00260375/step Wall: 5147.92, 0.00260375/step, 5.81722 hours remaining, 207.847656 MB of memory in use. ENERGY: 1957000 646.5236 1875.0809 1867.6091 107.2116 -213066.2145 18450.5936 0.0000 0.0000 34497.6314 -155621.5642 298.6486 -190119.1956 -155528.6335 299.3250 100.1721 134.8569 563119.1020 2.2603 2.2693 PRESSURE: 1958000 25.4493 -51.8441 -90.7335 -51.8443 -43.2477 -71.841 -90.7336 -71.8421 90.4774 GPRESSURE: 1958000 66.9968 -8.99312 -125.153 40.6689 -25.5293 0.795433 -71.5635 -60.7719 129.282 PRESSAVG: 1958000 -2.40842 -20.6337 -18.4323 -20.6336 -1.9824 -1.31149 -18.4323 -1.31149 2.8495 GPRESSAVG: 1958000 -2.0996 -20.6346 -18.6902 -20.5506 -1.99037 -1.65321 -18.2881 -1.20712 2.6071 TIMING: 1958000 CPU: 5150.52, 0.0025956/step Wall: 5150.52, 0.0025956/step, 5.79827 hours remaining, 207.847656 MB of memory in use. ENERGY: 1958000 601.3549 1911.5636 1854.5917 101.5578 -212870.3016 18148.7746 0.0000 0.0000 34503.8334 -155748.6257 298.7023 -190252.4591 -155651.2609 299.7142 24.2263 56.9166 562490.8149 -0.5138 -0.4943 PRESSURE: 1959000 -76.6417 84.5898 63.6521 84.59 4.24567 106.111 63.6523 106.111 -208.008 GPRESSURE: 1959000 31.8542 89.2393 75.5486 61.2069 17.7464 114.568 -16.4065 79.3341 -228.211 PRESSAVG: 1959000 -1.28254 -11.5773 -29.5306 -11.5773 -8.86296 12.0077 -29.5306 12.0078 13.4339 GPRESSAVG: 1959000 -1.40461 -11.5263 -29.4898 -11.8673 -9.11458 12.2141 -29.3301 11.8195 13.66 TIMING: 1959000 CPU: 5153.11, 0.00259646/step Wall: 5153.11, 0.00259646/step, 5.79947 hours remaining, 207.847656 MB of memory in use. ENERGY: 1959000 665.0372 1870.5903 1868.6726 115.5318 -212705.7066 17875.8142 0.0000 0.0000 34623.5009 -155686.5597 299.7383 -190310.0605 -155598.7715 299.6890 -93.4679 -59.5367 560978.1139 1.0961 1.0469 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1960000 WRITING COORDINATES TO RESTART FILE AT STEP 1960000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1960000 144.195 10.7114 116.699 10.711 31.2554 -61.5291 116.701 -61.5277 140.44 GPRESSURE: 1960000 159.018 65.6811 171.999 -2.60473 92.2288 -8.93952 171.436 -126.352 161.528 PRESSAVG: 1960000 21.1051 -2.45925 -2.93555 -2.45925 -27.5321 -15.0944 -2.93557 -15.0944 12.824 GPRESSAVG: 1960000 21.2105 -2.1001 -3.06931 -2.55329 -27.4831 -15.4814 -3.24756 -15.142 12.7068 TIMING: 1960000 CPU: 5155.8, 0.00268524/step Wall: 5155.8, 0.00268524/step, 5.99704 hours remaining, 207.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960000 624.0916 1944.9988 1853.9946 115.2034 -212887.7458 18393.9159 0.0000 0.0000 34725.0105 -155230.5308 300.6171 -189955.5413 -155135.1628 299.7157 105.2967 137.5916 563120.0395 2.1323 2.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1960000 WRITING VELOCITIES TO RESTART FILE AT STEP 1960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5159.95 LDB: ============== END OF LOAD BALANCING =============== 5159.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5159.95 LDB: ============= START OF LOAD BALANCING ============== 5160.21 LDB: Largest compute 5797 load 0.022350 is 18.6% of average load 0.120236 LDB: Average compute 0.001356 is 1.1% of average load 0.120236 LDB: TIME 5160.22 LOAD: AVG 0.120236 MAX 0.168808 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 5160.22 LOAD: AVG 0.120236 MAX 0.168808 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: TIME 5160.22 LOAD: AVG 0.120236 MAX 0.168808 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5160.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5160.22 PRESSURE: 1961000 -233.935 -187.574 24.8036 -187.575 -211.355 -72.3336 24.8035 -72.3328 -9.01995 GPRESSURE: 1961000 -216.952 -269.158 -3.35333 -173.449 -140.842 -89.8317 41.1143 -120.867 -3.20841 PRESSAVG: 1961000 21.6421 -22.2212 6.69692 -22.2212 -31.6482 -11.663 6.6969 -11.663 30.2534 GPRESSAVG: 1961000 21.6055 -22.4528 6.75367 -21.9361 -31.3533 -10.919 6.55907 -11.6799 29.927 TIMING: 1961000 CPU: 5158.42, 0.00262396/step Wall: 5158.42, 0.00262396/step, 5.85944 hours remaining, 209.640625 MB of memory in use. ENERGY: 1961000 655.0116 1943.6104 1838.1060 99.1374 -212682.7229 18053.3433 0.0000 0.0000 34539.1177 -155554.3965 299.0078 -190093.5142 -155460.4391 299.7538 -151.4366 -120.3342 563901.7813 6.7491 6.7264 PRESSURE: 1962000 -141.464 18.042 -39.4747 18.0411 -223.048 -178.687 -39.475 -178.688 85.3077 GPRESSURE: 1962000 -84.1891 46.8882 -71.4363 6.60128 -151.943 -66.9074 -106.661 -150.933 67.2113 PRESSAVG: 1962000 1.28632 -2.39583 14.3202 -2.39585 13.2075 -16.2939 14.3202 -16.2939 -6.24763 GPRESSAVG: 1962000 1.20454 -2.61271 14.0793 -2.29189 13.1296 -16.9146 14.2971 -15.9954 -5.87943 TIMING: 1962000 CPU: 5161.02, 0.00259559/step Wall: 5161.02, 0.00259559/step, 5.79537 hours remaining, 209.843750 MB of memory in use. ENERGY: 1962000 634.4909 1957.6510 1822.3537 113.3028 -212566.4970 17960.4960 0.0000 0.0000 34459.5452 -155618.6573 298.3189 -190078.2025 -155519.1275 299.3768 -93.0682 -56.3069 564165.3577 2.7487 2.8182 PRESSURE: 1963000 36.9481 -82.6576 -117.974 -82.6581 31.5258 75.0091 -117.974 75.0084 129.062 GPRESSURE: 1963000 82.9281 -89.9892 -191.212 -96.8057 25.0508 110.936 -68.0753 150.171 189.977 PRESSAVG: 1963000 -12.3554 28.0377 -43.8668 28.0377 15.6748 7.56836 -43.8668 7.56836 -0.824565 GPRESSAVG: 1963000 -12.2295 28.1274 -43.4681 27.899 15.5171 8.32216 -43.68 8.0652 -0.65626 TIMING: 1963000 CPU: 5163.61, 0.00259351/step Wall: 5163.61, 0.00259351/step, 5.79001 hours remaining, 209.843750 MB of memory in use. ENERGY: 1963000 640.2256 1904.4764 1838.6591 103.9304 -212931.7860 18306.7719 0.0000 0.0000 34408.6289 -155729.0938 297.8781 -190137.7227 -155632.4841 299.5461 65.8452 99.3185 562122.9705 0.8316 0.8771 PRESSURE: 1964000 53.4586 37.852 73.5794 37.8508 -255.119 -3.28432 73.5793 -3.28443 56.4523 GPRESSURE: 1964000 92.282 43.2281 94.4016 28.2394 -188.392 -60.2497 6.00731 -26.7249 55.3845 PRESSAVG: 1964000 33.4603 -9.87429 -18.757 -9.87429 -18.4659 6.78052 -18.757 6.78056 -1.62422 GPRESSAVG: 1964000 33.5569 -10.0804 -19.2075 -9.91027 -18.2903 6.71446 -18.5811 6.35094 -1.73641 TIMING: 1964000 CPU: 5166.2, 0.00258683/step Wall: 5166.2, 0.00258683/step, 5.77439 hours remaining, 209.843750 MB of memory in use. ENERGY: 1964000 640.1480 1845.6901 1857.5835 107.4209 -212773.1966 18000.9625 0.0000 0.0000 34604.9843 -155716.4073 299.5780 -190321.3916 -155614.9001 300.0712 -48.4025 -13.5753 563203.1791 4.4567 4.5101 LDB: ============= START OF LOAD BALANCING ============== 5170.34 LDB: ============== END OF LOAD BALANCING =============== 5170.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5170.34 LDB: ============= START OF LOAD BALANCING ============== 5170.6 LDB: Largest compute 5797 load 0.021520 is 17.9% of average load 0.120191 LDB: Average compute 0.001353 is 1.1% of average load 0.120191 LDB: TIME 5170.61 LOAD: AVG 0.120191 MAX 0.169414 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.789 MB LDB: TIME 5170.61 LOAD: AVG 0.120191 MAX 0.169414 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.988 MB LDB: TIME 5170.61 LOAD: AVG 0.120191 MAX 0.169414 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5170.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5170.61 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1965000 WRITING COORDINATES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1965000 -209.83 -44.136 3.43042 -44.1363 -54.7196 109.38 3.42936 109.38 -62.6693 GPRESSURE: 1965000 -181.247 -0.211402 45.6984 -51.0274 -19.1047 122.502 -22.326 94.176 -27.3351 PRESSAVG: 1965000 -11.8208 1.43093 12.6248 1.43093 6.64069 26.7816 12.6248 26.7815 25.0898 GPRESSAVG: 1965000 -11.9186 1.41747 13.023 1.21293 6.71592 26.4837 12.6062 26.7178 25.0381 TIMING: 1965000 CPU: 5169.08, 0.00288421/step Wall: 5169.08, 0.00288421/step, 6.4374 hours remaining, 210.296875 MB of memory in use. ENERGY: 1965000 676.8770 1853.9320 1859.7807 102.6016 -212907.6179 18093.3503 0.0000 0.0000 34582.3563 -155738.7200 299.3821 -190321.0763 -155636.7401 299.3248 -109.0730 -75.8956 561308.6122 6.6366 6.6118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1965000 PRESSURE: 1966000 -32.5009 -29.4964 33.1101 -29.4962 -86.9251 18.9423 33.111 18.9418 178.787 GPRESSURE: 1966000 -20.7289 -18.4448 22.0023 -52.7183 -42.9899 17.8846 34.4067 -2.81229 218.973 PRESSAVG: 1966000 -1.45109 -22.844 29.149 -22.844 6.70898 0.213298 29.149 0.21332 0.474184 GPRESSAVG: 1966000 -1.61573 -22.6492 29.4578 -22.6651 6.65952 0.0445984 28.9286 0.677451 0.333572 TIMING: 1966000 CPU: 5171.67, 0.00259015/step Wall: 5171.67, 0.00259015/step, 5.78034 hours remaining, 210.296875 MB of memory in use. ENERGY: 1966000 658.8902 1946.2459 1885.5012 101.6986 -213313.0816 18435.9603 0.0000 0.0000 34310.9697 -155973.8158 297.0327 -190284.7855 -155882.5631 299.1485 19.7870 51.7514 562779.8851 1.9107 1.7925 PRESSURE: 1967000 56.7321 169.881 130.959 169.881 54.8413 198.005 130.959 198.005 326.575 GPRESSURE: 1967000 91.636 204.196 79.6214 74.5482 92.4487 155.358 103.41 230.905 353.522 PRESSAVG: 1967000 -28.041 -4.62897 -19.4846 -4.62897 11.5576 2.633 -19.4846 2.63307 30.6315 GPRESSAVG: 1967000 -27.9477 -4.75543 -19.7953 -4.98377 11.4042 2.63585 -19.3837 2.37742 30.7644 TIMING: 1967000 CPU: 5174.26, 0.00258743/step Wall: 5174.26, 0.00258743/step, 5.77356 hours remaining, 210.296875 MB of memory in use. ENERGY: 1967000 657.0497 1941.3528 1860.3879 111.8422 -213069.9685 18182.2821 0.0000 0.0000 34362.7245 -155954.3294 297.4807 -190317.0539 -155855.8382 298.6020 146.0495 179.2023 560149.6912 4.7161 4.7403 PRESSURE: 1968000 65.5847 32.8961 -44.9401 32.8955 -61.8466 -66.2034 -44.9408 -66.2042 224.78 GPRESSURE: 1968000 167.534 44.9705 19.7732 -42.5014 -87.4437 -117.2 -90.1257 60.9149 248.308 PRESSAVG: 1968000 4.67344 -30.197 -0.451283 -30.197 -29.087 17.4775 -0.451332 17.4774 25.6341 GPRESSAVG: 1968000 4.62442 -30.2375 -0.388357 -29.9226 -28.8623 17.4367 -0.522592 17.3585 25.7601 TIMING: 1968000 CPU: 5176.85, 0.00258834/step Wall: 5176.85, 0.00258834/step, 5.77487 hours remaining, 210.296875 MB of memory in use. ENERGY: 1968000 644.2908 1889.9621 1850.7598 99.2339 -213111.6149 18173.4507 0.0000 0.0000 34572.2681 -155881.6495 299.2948 -190453.9176 -155785.8339 298.8441 76.1726 109.4661 561401.4376 0.4069 0.5074 LDB: ============= START OF LOAD BALANCING ============== 5180.99 LDB: ============== END OF LOAD BALANCING =============== 5180.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5180.99 LDB: ============= START OF LOAD BALANCING ============== 5181.25 LDB: Largest compute 5797 load 0.021705 is 18.1% of average load 0.120195 LDB: Average compute 0.001353 is 1.1% of average load 0.120195 LDB: TIME 5181.25 LOAD: AVG 0.120195 MAX 0.168539 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.172 MB LDB: TIME 5181.25 LOAD: AVG 0.120195 MAX 0.168539 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.242 MB LDB: TIME 5181.25 LOAD: AVG 0.120195 MAX 0.168539 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.242 MB LDB: ============== END OF LOAD BALANCING =============== 5181.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5181.26 PRESSURE: 1969000 79.8165 -61.4294 -35.0044 -61.4302 -40.0015 190.407 -35.0037 190.406 -191.944 GPRESSURE: 1969000 83.422 -87.3737 -67.4128 -9.64536 35.061 131.58 -0.510743 175.309 -168.188 PRESSAVG: 1969000 10.7904 -28.7115 -15.1708 -28.7115 -12.8924 0.170108 -15.1708 0.170107 -6.44877 GPRESSAVG: 1969000 10.9252 -28.7982 -15.3828 -28.1952 -12.8239 0.525798 -15.553 0.424782 -6.52394 TIMING: 1969000 CPU: 5179.45, 0.00260373/step Wall: 5179.45, 0.00260373/step, 5.80849 hours remaining, 208.886719 MB of memory in use. ENERGY: 1969000 629.1309 1924.0158 1820.7053 109.9183 -212930.4537 17968.1612 0.0000 0.0000 34378.4473 -156100.0749 297.6169 -190478.5222 -156014.3558 297.8812 -50.7096 -16.5685 560091.1380 -2.8503 -2.8075 PRESSURE: 1970000 425.184 68.9004 -44.9233 68.9005 -43.3094 116.392 -44.9238 116.392 39.829 GPRESSURE: 1970000 494.138 56.8175 -22.5583 41.6853 -6.12993 31.9213 1.84291 192.152 40.4199 PRESSAVG: 1970000 15.6932 6.88973 20.1117 6.88972 -18.2481 0.0610454 20.1117 0.0610255 -1.66081 GPRESSAVG: 1970000 15.935 6.87705 20.3297 6.43315 -18.2329 -0.226866 20.5796 0.0750076 -1.57485 TIMING: 1970000 CPU: 5182.05, 0.00259339/step Wall: 5182.05, 0.00259339/step, 5.78471 hours remaining, 208.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970000 653.6956 1828.5368 1860.7898 106.7647 -213598.8214 18520.4877 0.0000 0.0000 34560.5041 -156068.0428 299.1929 -190628.5469 -155972.0837 298.5695 140.5679 176.1425 560572.9912 -1.4053 -1.2909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1970000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1970000 WRITING COORDINATES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1971000 133.323 124.729 74.9861 124.729 166.691 -30.5524 74.9866 -30.5526 91.1096 GPRESSURE: 1971000 195.456 149.182 67.3061 171.33 203.649 -10.9643 76.2795 16.1066 87.3123 PRESSAVG: 1971000 53.2497 -8.06081 15.5664 -8.06082 -4.99492 -20.7663 15.5664 -20.7663 -39.3574 GPRESSAVG: 1971000 53.5394 -8.02126 15.6085 -7.50955 -4.83551 -20.6047 15.2851 -20.5809 -39.7212 TIMING: 1971000 CPU: 5185.94, 0.00389573/step Wall: 5185.94, 0.00389573/step, 8.68855 hours remaining, 208.886719 MB of memory in use. ENERGY: 1971000 649.8292 1860.3143 1826.8090 113.8450 -213263.1325 18190.2147 0.0000 0.0000 34602.6882 -156019.4321 299.5581 -190622.1203 -155932.0770 298.9659 130.3744 162.1391 560370.3354 2.9658 2.9943 PRESSURE: 1972000 -351.743 -75.0387 -48.6293 -75.0389 -71.5491 -157.4 -48.6301 -157.399 -239.157 GPRESSURE: 1972000 -300.818 -115.5 -30.9473 -45.1654 -48.9584 -127.173 -92.1004 -189.723 -199.127 PRESSAVG: 1972000 16.8586 -19.6 -36.2997 -19.6 -11.0213 -25.8909 -36.2997 -25.8908 5.63423 GPRESSAVG: 1972000 16.8247 -19.2057 -35.9942 -20.4304 -11.0741 -25.6142 -36.4349 -26.0726 5.78141 TIMING: 1972000 CPU: 5188.53, 0.00258999/step Wall: 5188.53, 0.00258999/step, 5.77567 hours remaining, 208.886719 MB of memory in use. ENERGY: 1972000 656.4259 1885.6657 1885.4956 109.5363 -212985.9459 18114.0262 0.0000 0.0000 34458.5162 -155876.2801 298.3100 -190334.7964 -155778.6345 298.8566 -220.8163 -182.9677 562647.6270 3.8238 3.8440 LDB: ============= START OF LOAD BALANCING ============== 5192.67 LDB: ============== END OF LOAD BALANCING =============== 5192.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5192.68 LDB: ============= START OF LOAD BALANCING ============== 5192.93 LDB: Largest compute 5795 load 0.022429 is 18.7% of average load 0.120168 LDB: Average compute 0.001359 is 1.1% of average load 0.120168 LDB: TIME 5192.94 LOAD: AVG 0.120168 MAX 0.168824 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.781 MB LDB: TIME 5192.94 LOAD: AVG 0.120168 MAX 0.168824 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: TIME 5192.94 LOAD: AVG 0.120168 MAX 0.168824 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5192.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5192.95 PRESSURE: 1973000 20.2705 27.3554 79.6896 27.3572 -149.084 -81.1024 79.6908 -81.1026 65.2503 GPRESSURE: 1973000 49.1826 56.1517 80.2093 -38.4811 -147.243 -71.0055 66.5434 -10.6712 132.587 PRESSAVG: 1973000 10.9856 3.28439 10.5777 3.2844 -10.1357 -1.06451 10.5777 -1.06453 -5.68466 GPRESSAVG: 1973000 10.9137 3.07674 10.9681 2.99086 -10.0665 -0.911007 10.5102 -0.982117 -5.75568 TIMING: 1973000 CPU: 5191.14, 0.0026052/step Wall: 5191.14, 0.0026052/step, 5.80888 hours remaining, 209.066406 MB of memory in use. ENERGY: 1973000 660.7722 1896.4440 1858.7416 121.1027 -213398.1630 18311.1198 0.0000 0.0000 34494.1724 -156055.8103 298.6187 -190549.9827 -155959.1161 299.0622 -21.1879 11.5090 561488.7111 -1.6116 -1.6362 PRESSURE: 1974000 -80.5789 -129.586 -57.4547 -129.586 -147.045 5.08723 -57.4558 5.08607 -98.6379 GPRESSURE: 1974000 -77.8284 -189.478 -89.4991 -57.6802 -100.613 -48.1656 -79.3198 53.2697 -48.1906 PRESSAVG: 1974000 3.18085 -5.4713 8.34416 -5.47128 20.3469 41.5782 8.3442 41.5783 -13.6494 GPRESSAVG: 1974000 3.16828 -5.42341 7.92775 -5.30951 20.1783 41.7922 8.55002 41.3759 -13.3943 TIMING: 1974000 CPU: 5193.73, 0.0025921/step Wall: 5193.73, 0.0025921/step, 5.77894 hours remaining, 209.066406 MB of memory in use. ENERGY: 1974000 646.7700 1929.5308 1855.5399 107.2278 -213188.7042 18031.1172 0.0000 0.0000 34642.4905 -155976.0280 299.9027 -190618.5185 -155881.5843 298.5863 -108.7539 -75.5440 561342.8280 3.2928 3.3174 PRESSURE: 1975000 90.5519 196.557 40.822 196.558 119.327 24.8844 40.8216 24.8833 47.0481 GPRESSURE: 1975000 98.3415 193.389 15.8863 175.892 135.046 23.7286 46.2834 -0.562232 118.724 PRESSAVG: 1975000 1.47846 7.65412 13.4427 7.65415 20.9847 9.34193 13.4428 9.342 -2.33722 GPRESSAVG: 1975000 1.19824 7.75403 13.3164 7.50046 21.1525 8.85501 13.5997 9.27989 -2.43803 TIMING: 1975000 CPU: 5196.32, 0.00259034/step Wall: 5196.32, 0.00259034/step, 5.77431 hours remaining, 209.066406 MB of memory in use. ENERGY: 1975000 616.8835 1932.6461 1856.6234 103.7584 -213775.2018 18608.3039 0.0000 0.0000 34588.5000 -156068.4864 299.4353 -190656.9865 -155972.9303 298.1056 85.6424 117.3702 561780.6066 6.7086 6.6376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1975000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1975000 WRITING COORDINATES TO RESTART FILE AT STEP 1975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1976000 -70.1612 -6.26881 -57.1518 -6.27001 -34.2645 -182.983 -57.1522 -182.983 -59.8154 GPRESSURE: 1976000 -16.9702 -55.8136 -3.59841 -2.6787 -16.9985 -232.209 -93.961 -105.962 -38.8762 PRESSAVG: 1976000 -15.7943 17.0098 7.01006 17.0098 -5.2294 13.0207 7.01005 13.0208 21.2359 GPRESSAVG: 1976000 -15.6205 17.5527 6.97798 17.2425 -4.86654 13.0994 6.96415 13.359 21.0783 TIMING: 1976000 CPU: 5199.22, 0.00289791/step Wall: 5199.22, 0.00289791/step, 6.45911 hours remaining, 209.066406 MB of memory in use. ENERGY: 1976000 620.0157 1924.1002 1832.0222 117.4607 -213060.4329 18143.9766 0.0000 0.0000 34603.2826 -155819.5751 299.5633 -190422.8576 -155723.7834 298.8387 -54.7470 -24.2816 562600.2857 0.0707 0.1971 LDB: ============= START OF LOAD BALANCING ============== 5203.36 LDB: ============== END OF LOAD BALANCING =============== 5203.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5203.36 LDB: ============= START OF LOAD BALANCING ============== 5203.62 LDB: Largest compute 5797 load 0.023574 is 19.6% of average load 0.120242 LDB: Average compute 0.001364 is 1.1% of average load 0.120242 LDB: TIME 5203.63 LOAD: AVG 0.120242 MAX 0.172409 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 207.918 MB LDB: TIME 5203.63 LOAD: AVG 0.120242 MAX 0.172409 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.918 MB LDB: TIME 5203.63 LOAD: AVG 0.120242 MAX 0.172409 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.918 MB LDB: ============== END OF LOAD BALANCING =============== 5203.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5203.63 PRESSURE: 1977000 6.28988 -57.5866 40.9482 -57.5881 70.1974 74.0176 40.9484 74.0169 -119.622 GPRESSURE: 1977000 28.8681 48.0721 20.5674 -120.352 112.567 94.2319 14.195 28.2107 -71.4699 PRESSAVG: 1977000 -4.32832 -20.6787 -24.0264 -20.6787 33.8689 21.434 -24.0264 21.434 -8.03657 GPRESSAVG: 1977000 -4.07203 -21.1157 -24.0446 -20.2356 33.7265 21.4287 -24.2323 21.3742 -7.93086 TIMING: 1977000 CPU: 5201.83, 0.00261322/step Wall: 5201.83, 0.00261322/step, 5.82386 hours remaining, 209.402344 MB of memory in use. ENERGY: 1977000 680.9007 1915.1662 1845.5704 98.7448 -212742.2340 18268.6461 0.0000 0.0000 34661.2139 -155271.9918 300.0648 -189933.2057 -155171.5266 299.6531 -14.3782 23.3218 563329.4698 7.1680 7.2412 PRESSURE: 1978000 -133.385 8.1591 -50.4308 8.15941 107.346 68.9561 -50.4296 68.9542 -83.1872 GPRESSURE: 1978000 -107.882 36.2492 -89.6388 -74.5732 171.214 135.25 2.90671 138.583 -64.3517 PRESSAVG: 1978000 11.6095 -17.4217 22.1348 -17.4216 15.1961 4.80243 22.1348 4.80244 -24.1095 GPRESSAVG: 1978000 11.5428 -16.9288 22.2117 -18.1027 15.4594 4.43545 22.1781 4.82461 -24.1555 TIMING: 1978000 CPU: 5204.43, 0.00259858/step Wall: 5204.43, 0.00259858/step, 5.79049 hours remaining, 209.402344 MB of memory in use. ENERGY: 1978000 625.1617 1953.0732 1843.1086 109.6953 -212953.7706 18044.5353 0.0000 0.0000 34666.8759 -155711.3206 300.1138 -190378.1965 -155614.2769 299.8787 -36.4088 -0.3400 561045.1683 0.8987 0.9489 PRESSURE: 1979000 235.972 29.9928 -19.3063 29.9933 1.80398 -29.2301 -19.3053 -29.2299 87.5598 GPRESSURE: 1979000 287.535 23.3615 -36.8703 -3.97962 67.743 -27.2299 66.9374 -58.1653 59.3197 PRESSAVG: 1979000 25.0411 19.2105 -7.02877 19.2104 16.4044 24.8488 -7.02878 24.8489 -35.0872 GPRESSAVG: 1979000 25.0916 19.1293 -6.58649 19.614 16.1913 25.0841 -7.1598 24.782 -34.832 TIMING: 1979000 CPU: 5207.02, 0.00258717/step Wall: 5207.02, 0.00258717/step, 5.76435 hours remaining, 209.402344 MB of memory in use. ENERGY: 1979000 619.9173 1910.3243 1847.6139 97.7885 -212889.7344 18294.7677 0.0000 0.0000 34524.7839 -155594.5387 298.8837 -190119.3226 -155499.7980 299.9438 108.4453 138.1992 562609.7669 2.1194 2.1503 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1980000 WRITING COORDINATES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1980000 135.448 -17.0036 118.655 -17.0043 -204.81 -45.9058 118.655 -45.9062 -153.938 GPRESSURE: 1980000 209.967 -25.9881 94.2855 -50.7992 -189.126 -3.9621 126.021 -78.125 -146.022 PRESSAVG: 1980000 -6.924 -7.56425 2.02976 -7.56431 -4.68936 -17.8184 2.02976 -17.8184 17.5093 GPRESSAVG: 1980000 -7.07899 -8.09121 1.37138 -7.51984 -4.78282 -17.7194 2.18783 -17.9309 17.6492 TIMING: 1980000 CPU: 5209.64, 0.00262063/step Wall: 5209.64, 0.00262063/step, 5.83817 hours remaining, 209.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980000 665.1460 1895.3313 1862.4640 102.6044 -213057.7054 18166.6949 0.0000 0.0000 34538.4828 -155826.9820 299.0023 -190365.4647 -155731.8554 299.8181 -74.4334 -41.7270 561803.7025 1.9653 1.9291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1980000 WRITING VELOCITIES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5213.79 LDB: ============== END OF LOAD BALANCING =============== 5213.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5213.79 LDB: ============= START OF LOAD BALANCING ============== 5214.05 LDB: Largest compute 5797 load 0.022372 is 18.6% of average load 0.120280 LDB: Average compute 0.001356 is 1.1% of average load 0.120280 LDB: TIME 5214.05 LOAD: AVG 0.12028 MAX 0.170729 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.453 MB LDB: TIME 5214.05 LOAD: AVG 0.12028 MAX 0.170729 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.633 MB LDB: TIME 5214.05 LOAD: AVG 0.12028 MAX 0.170729 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.633 MB LDB: ============== END OF LOAD BALANCING =============== 5214.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5214.06 PRESSURE: 1981000 3.77402 24.6821 -46.2636 24.6819 294.689 -25.6905 -46.2631 -25.6913 34.3583 GPRESSURE: 1981000 60.4328 -1.94218 1.16654 11.8736 310.186 -26.0068 -62.0961 -13.1232 50.9325 PRESSAVG: 1981000 25.466 -10.6361 23.6342 -10.6361 -40.5287 -11.9777 23.6342 -11.9777 29.076 GPRESSAVG: 1981000 25.5102 -10.3341 23.8624 -10.5486 -40.3025 -12.4872 23.7237 -11.8442 28.848 TIMING: 1981000 CPU: 5212.25, 0.00261036/step Wall: 5212.25, 0.00261036/step, 5.81458 hours remaining, 209.191406 MB of memory in use. ENERGY: 1981000 668.9923 1895.5745 1813.4508 109.6236 -213284.3987 18355.7581 0.0000 0.0000 34504.1765 -155936.8230 298.7053 -190440.9995 -155839.1692 299.1836 110.9404 140.5171 560127.8015 4.6711 4.6853 PRESSURE: 1982000 -14.3917 5.69574 -85.1479 5.69603 -296.919 -8.81816 -85.1473 -8.81898 -285.731 GPRESSURE: 1982000 30.234 -7.04686 1.65089 -28.4573 -313.568 9.56703 -73.6587 -25.3484 -217.331 PRESSAVG: 1982000 2.17474 -3.17888 -17.8143 -3.1789 -17.7842 -0.526986 -17.8143 -0.52701 -12.9309 GPRESSAVG: 1982000 2.35937 -3.21004 -17.9297 -3.3767 -18.0831 -0.537314 -18.0802 -0.367118 -12.6609 TIMING: 1982000 CPU: 5214.84, 0.00258839/step Wall: 5214.84, 0.00258839/step, 5.76493 hours remaining, 209.394531 MB of memory in use. ENERGY: 1982000 644.4804 1876.0318 1850.6065 106.5615 -212688.5554 17816.9521 0.0000 0.0000 34635.5145 -155758.4085 299.8423 -190393.9231 -155663.6313 298.8537 -199.0140 -166.8881 562632.7932 -9.5135 -9.4615 PRESSURE: 1983000 177.249 16.3663 94.2189 16.3659 356.879 26.3642 94.2187 26.364 -176.177 GPRESSURE: 1983000 174.995 -73.6306 93.8363 144.193 399.137 35.7724 59.5283 21.6693 -101.617 PRESSAVG: 1983000 -4.89902 -20.6164 -0.417133 -20.6164 5.37566 35.6192 -0.417157 35.6192 -3.28746 GPRESSAVG: 1983000 -5.04773 -20.3656 -0.403978 -20.4968 5.43032 35.846 -0.805389 35.6199 -3.27578 TIMING: 1983000 CPU: 5217.43, 0.00259326/step Wall: 5217.43, 0.00259326/step, 5.77505 hours remaining, 209.394531 MB of memory in use. ENERGY: 1983000 601.0224 1900.3907 1849.2642 115.6360 -212835.9106 18179.3509 0.0000 0.0000 34546.7261 -155643.5204 299.0737 -190190.2464 -155552.9632 299.0820 119.3169 157.5051 561851.8366 -0.9369 -0.9644 PRESSURE: 1984000 139.829 113.638 90.4945 113.638 -91.6318 53.6794 90.4948 53.6786 73.6715 GPRESSURE: 1984000 115.224 96.1538 13.9544 128.785 -90.5237 158.674 82.9015 56.1197 180.038 PRESSAVG: 1984000 -24.3009 -36.3366 -17.9925 -36.3366 26.2843 -13.4907 -17.9925 -13.4907 -9.97304 GPRESSAVG: 1984000 -24.3996 -36.3861 -18.2546 -36.3243 26.386 -13.0585 -17.541 -13.8465 -10.0475 TIMING: 1984000 CPU: 5220.02, 0.00259028/step Wall: 5220.02, 0.00259028/step, 5.76769 hours remaining, 209.394531 MB of memory in use. ENERGY: 1984000 681.5308 1837.9110 1854.7116 113.1923 -212733.1118 18157.0482 0.0000 0.0000 34385.9848 -155702.7331 297.6821 -190088.7179 -155615.8881 299.4653 40.6230 68.2459 562944.1454 -2.6632 -2.6870 LDB: ============= START OF LOAD BALANCING ============== 5224.16 LDB: ============== END OF LOAD BALANCING =============== 5224.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5224.16 LDB: ============= START OF LOAD BALANCING ============== 5224.42 LDB: Largest compute 5797 load 0.023602 is 19.6% of average load 0.120249 LDB: Average compute 0.001349 is 1.1% of average load 0.120249 LDB: TIME 5224.42 LOAD: AVG 0.120249 MAX 0.170576 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.891 MB LDB: TIME 5224.42 LOAD: AVG 0.120249 MAX 0.170576 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.961 MB LDB: TIME 5224.42 LOAD: AVG 0.120249 MAX 0.170576 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.961 MB LDB: ============== END OF LOAD BALANCING =============== 5224.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5224.43 PRESSURE: 1985000 -43.6683 44.6657 -151.323 44.6661 -180.104 -27.4641 -151.323 -27.4641 -148.112 GPRESSURE: 1985000 15.0952 -20.4271 -88.965 46.778 -152.779 1.64519 -73.0133 10.2423 -121.29 PRESSAVG: 1985000 12.6696 -5.12009 -14.5635 -5.12006 -10.0686 13.1967 -14.5635 13.1967 -3.24953 GPRESSAVG: 1985000 12.9988 -5.31388 -14.2237 -4.9132 -9.92574 13.1942 -14.4036 12.8783 -3.39801 TIMING: 1985000 CPU: 5222.62, 0.00260323/step Wall: 5222.62, 0.00260323/step, 5.7958 hours remaining, 209.519531 MB of memory in use. ENERGY: 1985000 643.6776 1882.1671 1849.6676 104.7677 -213032.7655 18260.6172 0.0000 0.0000 34564.8531 -155727.0152 299.2306 -190291.8683 -155635.5485 299.1820 -123.9615 -86.3248 562428.3430 -0.2162 -0.1083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1985000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1985000 WRITING COORDINATES TO RESTART FILE AT STEP 1985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1986000 -153.633 -136.445 -62.034 -136.445 79.9979 152.828 -62.0341 152.828 -138.736 GPRESSURE: 1986000 -49.0234 -122.353 -96.0267 -60.0108 45.1942 204.668 -52.907 160.723 -101.41 PRESSAVG: 1986000 27.1214 -22.5463 -9.13281 -22.5463 0.637705 0.0529466 -9.13284 0.0529405 -29.429 GPRESSAVG: 1986000 26.8832 -22.6109 -9.05107 -22.9009 1.04469 -0.473172 -9.38621 0.462862 -29.214 TIMING: 1986000 CPU: 5225.29, 0.0026685/step Wall: 5225.29, 0.0026685/step, 5.94038 hours remaining, 209.519531 MB of memory in use. ENERGY: 1986000 645.6467 1850.3882 1863.8625 106.7662 -213161.7159 18201.2876 0.0000 0.0000 34838.3365 -155655.4281 301.5982 -190493.7646 -155558.1037 299.1778 -70.7904 -35.0796 560514.7442 -0.5566 -0.4287 PRESSURE: 1987000 -6.00805 -223.179 38.4546 -223.178 -54.5777 -26.8702 38.4538 -26.8693 -104.668 GPRESSURE: 1987000 73.8033 -200.464 58.524 -208.28 -64.6991 -39.3922 62.8155 48.1395 -92.1965 PRESSAVG: 1987000 -29.3746 -20.1575 -2.10216 -20.1575 -12.3477 21.5675 -2.10213 21.5675 35.8569 GPRESSAVG: 1987000 -29.1032 -19.6679 -1.98402 -20.389 -12.3308 21.7477 -2.29836 21.4523 35.7578 TIMING: 1987000 CPU: 5227.88, 0.0025914/step Wall: 5227.88, 0.0025914/step, 5.76803 hours remaining, 209.519531 MB of memory in use. ENERGY: 1987000 647.7112 1876.5243 1859.4758 99.7783 -212804.2414 18092.5291 0.0000 0.0000 34460.3122 -155767.9104 298.3256 -190228.2227 -155671.2915 299.5404 -55.0846 -27.6974 563658.5264 -1.9551 -1.8921 PRESSURE: 1988000 14.1739 -18.8145 -90.6222 -18.8136 -96.6172 51.922 -90.6216 51.9235 -133.162 GPRESSURE: 1988000 -6.31839 21.2604 -47.3548 18.4845 -24.0375 69.6386 -182.03 -2.70071 -94.4474 PRESSAVG: 1988000 36.7997 -16.924 -8.71961 -16.9239 14.554 19.5495 -8.71961 19.5495 -41.0254 GPRESSAVG: 1988000 36.8464 -17.7874 -8.82015 -16.492 14.4623 19.1284 -8.64527 19.2562 -40.9745 TIMING: 1988000 CPU: 5230.48, 0.00259512/step Wall: 5230.48, 0.00259512/step, 5.77558 hours remaining, 209.519531 MB of memory in use. ENERGY: 1988000 624.9729 1886.8524 1854.0219 109.1000 -212874.8669 18184.7251 0.0000 0.0000 34496.0645 -155719.1300 298.6351 -190215.1945 -155623.1699 298.8434 -71.8684 -41.6011 562454.4740 3.4428 3.4447 LDB: ============= START OF LOAD BALANCING ============== 5234.62 LDB: ============== END OF LOAD BALANCING =============== 5234.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5234.62 LDB: ============= START OF LOAD BALANCING ============== 5234.88 LDB: Largest compute 5797 load 0.023496 is 19.6% of average load 0.120161 LDB: Average compute 0.001358 is 1.1% of average load 0.120161 LDB: TIME 5234.88 LOAD: AVG 0.120161 MAX 0.167895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.996 MB LDB: TIME 5234.88 LOAD: AVG 0.120161 MAX 0.167895 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.199 MB LDB: TIME 5234.88 LOAD: AVG 0.120161 MAX 0.167895 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.199 MB LDB: ============== END OF LOAD BALANCING =============== 5234.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5234.89 PRESSURE: 1989000 27.2995 -117.927 -86.5712 -117.927 -114.894 -160.751 -86.5709 -160.753 48.7724 GPRESSURE: 1989000 35.1048 -139.878 -126.372 -31.9087 -102.167 -94.4547 -23.2236 -199.878 120.706 PRESSAVG: 1989000 -44.9448 5.1661 -13.6089 5.16609 12.902 -3.43102 -13.6089 -3.43093 39.843 GPRESSAVG: 1989000 -44.6692 5.37085 -13.443 5.50348 13.1069 -3.15906 -13.9408 -3.28308 39.5113 TIMING: 1989000 CPU: 5233.09, 0.00261098/step Wall: 5233.09, 0.00261098/step, 5.81016 hours remaining, 209.316406 MB of memory in use. ENERGY: 1989000 664.3782 1894.5764 1862.9973 113.8967 -213296.7274 18178.4680 0.0000 0.0000 34711.2260 -155871.1848 300.4978 -190582.4107 -155776.8338 298.2884 -12.9407 17.8814 562608.4118 2.6000 2.6497 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1990000 WRITING COORDINATES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1990000 -19.9434 65.4624 67.4969 65.4625 -26.0691 -161.988 67.4973 -161.988 -264.338 GPRESSURE: 1990000 -10.9599 121.937 23.5884 9.30773 2.75343 -101.193 37.8623 -107.05 -199.117 PRESSAVG: 1990000 0.650629 25.3909 -40.5822 25.3909 2.78427 12.9146 -40.5821 12.9146 16.9692 GPRESSAVG: 1990000 0.739459 25.7718 -40.3686 25.2381 2.3485 13.0972 -40.6756 12.4872 17.3448 TIMING: 1990000 CPU: 5235.74, 0.00264746/step Wall: 5235.74, 0.00264746/step, 5.8906 hours remaining, 209.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990000 625.1688 1916.8279 1877.7333 98.6204 -213173.6208 18198.5479 0.0000 0.0000 34594.1969 -155862.5256 299.4846 -190456.7224 -155769.0025 298.9964 -103.4501 -69.1079 562118.1601 6.8014 6.8109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1990000 WRITING VELOCITIES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1991000 -181.372 169.451 -63.7759 169.451 -256.771 66.5857 -63.7762 66.5861 -316.772 GPRESSURE: 1991000 -119.803 134.684 -103.702 165.569 -249.254 107.87 -40.6259 43.4157 -278.303 PRESSAVG: 1991000 -4.99317 -2.47308 9.83187 -2.4731 -25.0428 31.3784 9.83191 31.3785 37.9075 GPRESSAVG: 1991000 -5.14122 -2.66599 9.56333 -2.59791 -24.8951 31.5003 10.1116 31.6595 37.8698 TIMING: 1991000 CPU: 5238.33, 0.00259462/step Wall: 5238.33, 0.00259462/step, 5.77231 hours remaining, 209.777344 MB of memory in use. ENERGY: 1991000 635.8523 1918.1837 1843.3347 112.6589 -212515.7097 17752.4037 0.0000 0.0000 34316.1110 -155937.1654 297.0772 -190253.2763 -155838.9950 298.7113 -251.6385 -215.7866 564144.5019 2.6238 2.6112 PRESSURE: 1992000 -33.1414 65.8671 -143.253 65.8666 147.232 117.895 -143.252 117.895 -60.7322 GPRESSURE: 1992000 18.5945 18.1579 -102.433 52.6944 157.347 1.99216 -148.48 155.028 -6.22527 PRESSAVG: 1992000 16.2034 2.23625 4.59191 2.23622 0.414408 -12.7701 4.59195 -12.7701 -5.17415 GPRESSAVG: 1992000 15.9979 1.60811 4.5128 2.26228 0.552448 -13.0493 4.52791 -12.8443 -5.14895 TIMING: 1992000 CPU: 5240.92, 0.00258955/step Wall: 5240.92, 0.00258955/step, 5.76032 hours remaining, 209.777344 MB of memory in use. ENERGY: 1992000 625.9595 1891.2100 1863.9094 114.2665 -213261.0149 18353.3882 0.0000 0.0000 34485.0392 -155927.2423 298.5396 -190412.2814 -155836.9046 298.5273 17.7863 56.5721 562607.0857 3.8146 3.8005 LDB: ============= START OF LOAD BALANCING ============== 5245.06 LDB: ============== END OF LOAD BALANCING =============== 5245.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5245.06 LDB: ============= START OF LOAD BALANCING ============== 5245.32 LDB: Largest compute 5797 load 0.024713 is 20.6% of average load 0.120221 LDB: Average compute 0.001352 is 1.1% of average load 0.120221 LDB: TIME 5245.32 LOAD: AVG 0.120221 MAX 0.169365 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.609 MB LDB: TIME 5245.33 LOAD: AVG 0.120221 MAX 0.169365 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: TIME 5245.33 LOAD: AVG 0.120221 MAX 0.169365 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5245.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5245.33 PRESSURE: 1993000 99.794 -63.5788 -99.6609 -63.578 -27.7043 -125.459 -99.6616 -125.459 -156.087 GPRESSURE: 1993000 143.852 -35.5441 -112.715 -120.672 10.4742 -24.1314 -68.7972 -163.378 -140.522 PRESSAVG: 1993000 6.96873 -9.47323 -13.7655 -9.47322 21.5878 23.3897 -13.7655 23.3896 -26.1025 GPRESSAVG: 1993000 7.19702 -9.04399 -13.692 -10.0475 21.2848 23.7661 -13.3753 23.2998 -26.0397 TIMING: 1993000 CPU: 5243.52, 0.00260129/step Wall: 5243.52, 0.00260129/step, 5.78571 hours remaining, 209.003906 MB of memory in use. ENERGY: 1993000 658.6391 1856.2790 1873.1659 107.5710 -213474.5703 18409.2907 0.0000 0.0000 34605.1406 -155964.4839 299.5794 -190569.6245 -155875.3784 298.2039 -27.9990 4.6013 561681.9686 0.8180 0.8141 PRESSURE: 1994000 119.007 -67.9451 71.5297 -67.944 -160.43 22.2288 71.53 22.2291 -181.009 GPRESSURE: 1994000 130.186 -72.2642 16.1894 -63.8984 -122.066 30.6648 58.3321 -86.2649 -116.435 PRESSAVG: 1994000 29.2225 1.36934 -9.55934 1.36933 -8.5682 11.8688 -9.55937 11.8688 -12.9426 GPRESSAVG: 1994000 29.0201 1.3155 -9.53809 1.82756 -8.60545 11.53 -10.23 11.8993 -12.6382 TIMING: 1994000 CPU: 5246.11, 0.00258871/step Wall: 5246.11, 0.00258871/step, 5.75701 hours remaining, 209.003906 MB of memory in use. ENERGY: 1994000 642.9850 1858.9013 1837.5386 112.7569 -213321.2584 18196.2766 0.0000 0.0000 34621.1154 -156051.6847 299.7177 -190672.8001 -155960.0090 298.8625 -74.1441 -36.1050 560154.9457 2.5706 2.5921 PRESSURE: 1995000 -139.642 -44.6432 17.8193 -44.6431 -122.471 -49.817 17.8195 -49.8177 -78.2475 GPRESSURE: 1995000 -83.9523 -43.19 23.6333 -80.6768 -78.5555 -41.3309 22.5997 -78.5543 -83.2559 PRESSAVG: 1995000 -7.03288 -28.423 -13.9741 -28.4231 8.41848 8.12275 -13.9741 8.12277 7.61287 GPRESSAVG: 1995000 -6.69573 -28.7911 -13.9173 -28.5052 8.1563 8.04647 -13.7546 8.53441 7.46431 TIMING: 1995000 CPU: 5248.7, 0.00259027/step Wall: 5248.7, 0.00259027/step, 5.75975 hours remaining, 209.003906 MB of memory in use. ENERGY: 1995000 646.6642 1905.7251 1841.0104 114.6723 -212757.5066 17835.3153 0.0000 0.0000 34397.4288 -156016.6905 297.7812 -190414.1193 -155932.3889 298.9311 -113.4536 -81.9212 560025.6229 2.9995 2.9750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1995000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1995000 WRITING COORDINATES TO RESTART FILE AT STEP 1995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1996000 -217.152 -154.897 16.7352 -154.898 192.151 58.7287 16.7349 58.7279 85.0756 GPRESSURE: 1996000 -158.472 -127.017 -25.7639 -164.693 173.286 25.0153 -23.9942 148.282 136.428 PRESSAVG: 1996000 -11.1623 37.2115 2.85932 37.2115 5.31755 -32.4762 2.85932 -32.4762 20.2143 GPRESSAVG: 1996000 -11.1856 37.3238 3.21458 37.3648 5.26439 -32.5672 2.55627 -32.3648 20.0016 TIMING: 1996000 CPU: 5251.37, 0.00267352/step Wall: 5251.37, 0.00267352/step, 5.94412 hours remaining, 209.003906 MB of memory in use. ENERGY: 1996000 647.1338 1959.1563 1844.9870 112.5698 -213239.3400 18221.0582 0.0000 0.0000 34534.0441 -155920.3909 298.9639 -190454.4350 -155822.8505 299.1752 20.0247 50.4142 560836.2754 4.7898 4.6935 LDB: ============= START OF LOAD BALANCING ============== 5255.51 LDB: ============== END OF LOAD BALANCING =============== 5255.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5255.52 LDB: ============= START OF LOAD BALANCING ============== 5255.78 LDB: Largest compute 5797 load 0.023119 is 19.2% of average load 0.120227 LDB: Average compute 0.001359 is 1.1% of average load 0.120227 LDB: TIME 5255.78 LOAD: AVG 0.120227 MAX 0.169307 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.262 MB LDB: TIME 5255.78 LOAD: AVG 0.120227 MAX 0.169307 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.262 MB LDB: TIME 5255.78 LOAD: AVG 0.120227 MAX 0.169307 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5255.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5255.79 PRESSURE: 1997000 -267.855 -45.3816 181.055 -45.3833 -93.3305 1.51184 181.055 1.51135 73.9486 GPRESSURE: 1997000 -122.29 -43.3196 213.286 -65.5594 -115.208 113.998 192.621 4.75937 46.1451 PRESSAVG: 1997000 7.33733 -6.97811 -3.14435 -6.97809 -25.951 -13.0252 -3.14439 -13.0252 15.1436 GPRESSAVG: 1997000 7.21652 -7.0777 -3.36475 -6.98928 -25.7296 -12.9055 -2.42383 -12.7389 15.2667 TIMING: 1997000 CPU: 5253.98, 0.0026089/step Wall: 5253.98, 0.0026089/step, 5.79972 hours remaining, 210.683594 MB of memory in use. ENERGY: 1997000 649.0944 1867.9420 1842.4376 107.3168 -212807.8768 18113.3549 0.0000 0.0000 34372.1811 -155855.5500 297.5626 -190227.7310 -155762.0083 298.3738 -95.7457 -63.7844 562862.6966 -1.1567 -1.0821 PRESSURE: 1998000 -94.9178 -160.482 84.2853 -160.483 131.306 159.991 84.2858 159.989 30.7624 GPRESSURE: 1998000 -37.2947 -198.472 145.334 -138.021 177.035 108.044 52.2852 71.7626 30.0525 PRESSAVG: 1998000 -7.66337 3.1712 -0.994092 3.17119 -5.71538 10.3232 -0.994085 10.3232 12.5122 GPRESSAVG: 1998000 -7.88957 3.34133 -1.07714 2.99257 -5.75063 10.0569 -1.06599 10.1772 12.7597 TIMING: 1998000 CPU: 5256.58, 0.00259631/step Wall: 5256.58, 0.00259631/step, 5.77102 hours remaining, 210.683594 MB of memory in use. ENERGY: 1998000 649.6852 1865.2079 1844.6417 108.5728 -213139.8065 18329.4813 0.0000 0.0000 34722.8687 -155619.3489 300.5985 -190342.2175 -155524.3572 299.1912 22.3835 56.5975 562675.3185 -0.2889 -0.2935 PRESSURE: 1999000 -77.781 44.0863 144.004 44.0853 -108.412 -125.133 144.005 -125.133 -142.659 GPRESSURE: 1999000 -32.1196 18.0921 131.887 3.8796 -56.3587 -197.628 159.484 -73.855 -138.851 PRESSAVG: 1999000 30.4888 12.4176 -15.2994 12.4176 -66.9022 0.784567 -15.2994 0.784556 29.2782 GPRESSAVG: 1999000 30.4401 12.184 -15.087 12.494 -66.5861 1.20023 -15.4682 0.494394 28.8731 TIMING: 1999000 CPU: 5259.18, 0.0025977/step Wall: 5259.18, 0.0025977/step, 5.77339 hours remaining, 210.683594 MB of memory in use. ENERGY: 1999000 634.7083 1886.3274 1841.5904 112.2198 -213464.6573 18311.6959 0.0000 0.0000 34539.4736 -156138.6420 299.0109 -190678.1155 -156042.2267 298.8827 -109.6173 -75.7763 563472.8855 -2.3784 -2.4243 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2000000 WRITING COORDINATES TO RESTART FILE AT STEP 2000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2000000 -411.367 144.614 -177.551 144.614 -280.366 -154.784 -177.552 -154.783 -85.5599 GPRESSURE: 2000000 -308.267 37.992 -232.186 126.498 -251.698 -129.167 -224.836 -168.328 -113.906 PRESSAVG: 2000000 10.431 7.80321 20.9992 7.80321 -12.1289 4.15564 20.9992 4.15562 6.10542 GPRESSAVG: 2000000 10.6229 7.86676 20.6887 7.77124 -12.4347 4.32877 21.2558 3.8502 6.12808 TIMING: 2000000 CPU: 5261.79, 0.00261439/step Wall: 5261.79, 0.00261439/step, 5.80975 hours remaining, 210.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000000 671.5850 1855.2629 1864.2520 119.8498 -212819.3351 17929.7909 0.0000 0.0000 34544.3078 -155834.2867 299.0527 -190378.5945 -155739.7542 298.8369 -259.0976 -224.6236 562383.6175 1.4692 1.4388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000000 LDB: ============= START OF LOAD BALANCING ============== 5265.93 LDB: ============== END OF LOAD BALANCING =============== 5265.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5265.94 LDB: ============= START OF LOAD BALANCING ============== 5266.2 LDB: Largest compute 5796 load 0.022220 is 18.5% of average load 0.120256 LDB: Average compute 0.001353 is 1.1% of average load 0.120256 LDB: TIME 5266.2 LOAD: AVG 0.120256 MAX 0.169818 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.809 MB LDB: TIME 5266.2 LOAD: AVG 0.120256 MAX 0.169818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 5266.2 LOAD: AVG 0.120256 MAX 0.169818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5266.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5266.21 PRESSURE: 2001000 -145.947 -115.692 -116.368 -115.692 127.536 26.1358 -116.369 26.1359 253.088 GPRESSURE: 2001000 -8.94095 -146.561 -73.8594 -97.6099 150.079 -76.052 -195.88 64.5021 201.809 PRESSAVG: 2001000 -26.8137 1.72029 5.63438 1.72027 17.8284 13.0959 5.63435 13.0958 19.4796 GPRESSAVG: 2001000 -27.0538 1.75655 5.67364 1.7305 17.8599 13.2047 5.22434 13.2124 19.8544 TIMING: 2001000 CPU: 5264.4, 0.0026132/step Wall: 5264.4, 0.0026132/step, 5.80638 hours remaining, 210.617188 MB of memory in use. ENERGY: 2001000 651.8010 1846.6934 1861.0948 107.5640 -213181.1926 18447.5870 0.0000 0.0000 34492.9338 -155773.5187 298.6080 -190266.4525 -155678.5490 298.8532 78.2258 114.3156 562040.0734 3.4981 3.5535 PRESSURE: 2002000 -186.198 140.781 -36.7669 140.781 -231.373 -51.3307 -36.768 -51.3303 -44.282 GPRESSURE: 2002000 -90.1308 116.417 -22.107 64.4852 -169.879 -59.816 -34.0402 -95.5569 -85.8119 PRESSAVG: 2002000 14.2417 -8.31793 -21.0949 -8.3179 -42.7423 2.72154 -21.0949 2.72152 26.531 GPRESSAVG: 2002000 14.5208 -7.98802 -21.0326 -8.5571 -42.7662 2.55661 -21.0222 2.83587 26.0699 TIMING: 2002000 CPU: 5267, 0.00259908/step Wall: 5267, 0.00259908/step, 5.77428 hours remaining, 210.816406 MB of memory in use. ENERGY: 2002000 655.0457 1879.3199 1838.1266 94.8453 -212799.2255 18195.5595 0.0000 0.0000 34273.6207 -155862.7079 296.7094 -190136.3286 -155774.9627 298.8270 -153.9511 -115.2737 562593.1752 -0.6565 -0.7251 PRESSURE: 2003000 74.1654 -115.104 61.4096 -115.103 242.391 224.281 61.4104 224.281 -42.6974 GPRESSURE: 2003000 125.828 55.6861 5.26346 -190.881 235.326 208.025 38.579 190.748 7.66428 PRESSAVG: 2003000 1.07799 0.541127 -27.1977 0.541095 -15.5933 11.629 -27.1977 11.629 18.4746 GPRESSAVG: 2003000 0.817715 0.433392 -27.5714 0.570845 -15.5906 11.4226 -27.1304 12.241 18.7118 TIMING: 2003000 CPU: 5269.59, 0.00259031/step Wall: 5269.59, 0.00259031/step, 5.75408 hours remaining, 210.816406 MB of memory in use. ENERGY: 2003000 674.4461 1899.9724 1841.3542 97.4273 -213065.6419 18344.6841 0.0000 0.0000 34361.1388 -155846.6191 297.4670 -190207.7578 -155757.7310 299.4464 91.2864 122.9395 561622.7443 1.3198 1.3130 PRESSURE: 2004000 -212.802 115.364 -29.8536 115.366 -177.013 -27.1209 -29.8532 -27.12 -77.2456 GPRESSURE: 2004000 -195.679 -12.1518 -28.7127 142.035 -110.505 -120.145 -107.559 -33.3024 -57.7339 PRESSAVG: 2004000 -9.1409 -22.6433 -8.13328 -22.6432 9.02451 -17.6535 -8.13329 -17.6535 13.938 GPRESSAVG: 2004000 -9.03882 -22.6214 -8.26683 -22.1756 8.89569 -17.4974 -7.88705 -18.1934 13.8113 TIMING: 2004000 CPU: 5272.2, 0.00260147/step Wall: 5272.2, 0.00260147/step, 5.77814 hours remaining, 210.816406 MB of memory in use. ENERGY: 2004000 648.8953 1914.3318 1827.4128 104.9124 -213141.4067 18068.4063 0.0000 0.0000 34496.2425 -156081.2057 298.6366 -190577.4482 -155991.1181 298.6105 -155.6868 -121.3060 561871.0192 4.6072 4.5560 LDB: ============= START OF LOAD BALANCING ============== 5276.34 LDB: ============== END OF LOAD BALANCING =============== 5276.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5276.34 LDB: ============= START OF LOAD BALANCING ============== 5276.6 LDB: Largest compute 5796 load 0.021501 is 17.9% of average load 0.120251 LDB: Average compute 0.001354 is 1.1% of average load 0.120251 LDB: TIME 5276.61 LOAD: AVG 0.120251 MAX 0.169791 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.039 MB LDB: TIME 5276.61 LOAD: AVG 0.120251 MAX 0.169791 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: TIME 5276.61 LOAD: AVG 0.120251 MAX 0.169791 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5276.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5276.61 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2005000 WRITING COORDINATES TO RESTART FILE AT STEP 2005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2005000 -30.4572 38.1743 -12.185 38.1736 240.203 -297.396 -12.1855 -297.395 189.033 GPRESSURE: 2005000 28.7838 9.08191 -54.9289 94.182 287.709 -234.106 -33.6208 -282.076 178.386 PRESSAVG: 2005000 -6.62072 -14.8071 20.259 -14.8071 5.51134 -6.77076 20.259 -6.77076 23.8981 GPRESSAVG: 2005000 -6.9535 -14.8839 20.2891 -15.1406 5.63418 -7.15094 20.0446 -6.99287 23.8633 TIMING: 2005000 CPU: 5275.15, 0.00295452/step Wall: 5275.15, 0.00295452/step, 6.5615 hours remaining, 208.121094 MB of memory in use. ENERGY: 2005000 618.7468 1860.9826 1865.2057 118.0689 -213229.3143 18295.3017 0.0000 0.0000 34524.3938 -155946.6148 298.8803 -190471.0086 -155855.7093 297.9071 132.9263 164.9596 561623.8913 7.5962 7.5147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2005000 PRESSURE: 2006000 136.669 230.225 -223.125 230.225 -83.5382 -170.243 -223.125 -170.244 -31.8131 GPRESSURE: 2006000 155.932 190.947 -196.477 155.12 -42.4117 -189.992 -252.125 -224.01 12.3063 PRESSAVG: 2006000 12.2 -5.37119 -19.8832 -5.37123 16.185 -1.39387 -19.8832 -1.39391 -12.9372 GPRESSAVG: 2006000 12.0659 -4.86717 -19.7114 -5.4529 16.054 -0.776323 -19.9267 -0.945976 -12.735 TIMING: 2006000 CPU: 5277.75, 0.00260293/step Wall: 5277.75, 0.00260293/step, 5.77996 hours remaining, 208.121094 MB of memory in use. ENERGY: 2006000 627.9827 1902.2545 1844.0690 117.6427 -212785.5748 18186.9097 0.0000 0.0000 34397.5765 -155709.1396 297.7825 -190106.7161 -155614.3704 298.7664 7.1060 41.9423 562115.0583 5.1493 5.1283 PRESSURE: 2007000 79.8534 -12.0966 167.228 -12.0967 233.212 30.8426 167.228 30.8426 193.041 GPRESSURE: 2007000 127.15 -5.83541 104.661 -6.46359 252.394 128.12 130.931 16.4124 235.539 PRESSAVG: 2007000 31.5284 -16.908 12.5466 -16.908 -17.0428 -0.84327 12.5466 -0.843262 -17.6986 GPRESSAVG: 2007000 31.9696 -16.9667 12.461 -16.8134 -17.1155 -1.5623 12.5492 -0.717459 -17.6654 TIMING: 2007000 CPU: 5280.36, 0.00260342/step Wall: 5280.36, 0.00260342/step, 5.78031 hours remaining, 208.121094 MB of memory in use. ENERGY: 2007000 666.8093 1899.0777 1852.5163 101.6645 -213482.7063 18715.1586 0.0000 0.0000 34461.0413 -155786.4387 298.3319 -190247.4800 -155700.7534 298.7465 168.7019 205.0277 563626.7957 -1.0710 -0.9371 PRESSURE: 2008000 -383.061 128.143 44.8178 128.144 -103.175 -22.4222 44.8179 -22.4223 -113.527 GPRESSURE: 2008000 -381.229 124.34 104.1 107.253 -9.98357 -9.17808 -3.69908 0.882462 -117.768 PRESSAVG: 2008000 -11.4066 -15.0657 17.3922 -15.0657 24.6973 15.2352 17.3922 15.2352 -17.5601 GPRESSAVG: 2008000 -11.5226 -14.8961 17.5189 -15.2005 24.9106 15.6916 16.9369 15.0211 -17.865 TIMING: 2008000 CPU: 5282.95, 0.00259126/step Wall: 5282.95, 0.00259126/step, 5.75259 hours remaining, 208.121094 MB of memory in use. ENERGY: 2008000 622.0368 1885.7456 1858.5424 114.4199 -213213.7403 17903.5091 0.0000 0.0000 34353.6076 -156475.8789 297.4018 -190829.4865 -156382.9744 297.8290 -199.9210 -169.6601 562191.2644 -1.4231 -1.4923 LDB: ============= START OF LOAD BALANCING ============== 5287.09 LDB: ============== END OF LOAD BALANCING =============== 5287.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5287.09 LDB: ============= START OF LOAD BALANCING ============== 5287.35 LDB: Largest compute 5796 load 0.022300 is 18.5% of average load 0.120237 LDB: Average compute 0.001358 is 1.1% of average load 0.120237 LDB: TIME 5287.36 LOAD: AVG 0.120237 MAX 0.169364 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.332 MB LDB: TIME 5287.36 LOAD: AVG 0.120237 MAX 0.169364 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.332 MB LDB: TIME 5287.36 LOAD: AVG 0.120237 MAX 0.169364 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5287.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5287.36 PRESSURE: 2009000 55.06 -182.842 -104.331 -182.842 167.181 -17.4913 -104.33 -17.4912 58.222 GPRESSURE: 2009000 76.4641 -96.6417 -29.4848 -170.579 235.215 63.6184 -213.496 -116.728 65.3996 PRESSAVG: 2009000 8.56249 0.754918 20.9585 0.754865 14.9789 0.316598 20.9585 0.316595 -5.00487 GPRESSAVG: 2009000 8.70968 0.288699 20.7795 0.430978 15.0217 0.214116 20.6843 0.197814 -4.86946 TIMING: 2009000 CPU: 5285.56, 0.0026072/step Wall: 5285.56, 0.0026072/step, 5.78726 hours remaining, 208.121094 MB of memory in use. ENERGY: 2009000 622.9404 1873.8335 1827.1018 105.9274 -213501.5784 18288.8660 0.0000 0.0000 34329.2906 -156453.6187 297.1913 -190782.9093 -156357.5846 297.6901 93.4878 125.6929 559677.7009 6.1788 6.2873 PRESSURE: 2010000 -243.314 65.1934 -38.1337 65.1929 -108.779 96.2013 -38.134 96.2031 -18.3527 GPRESSURE: 2010000 -228.993 32.1256 -17.6569 41.4497 -59.9628 81.9408 -7.31382 38.0043 19.5148 PRESSAVG: 2010000 1.51886 2.61916 10.0465 2.61914 15.2966 -6.58937 10.0465 -6.58937 -17.5702 GPRESSAVG: 2010000 1.38452 2.52116 9.75315 3.03254 15.1602 -6.45716 10.9467 -6.68424 -17.506 TIMING: 2010000 CPU: 5288.15, 0.00259625/step Wall: 5288.15, 0.00259625/step, 5.76222 hours remaining, 208.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010000 645.6267 1903.3054 1815.9439 103.2405 -212992.5592 17950.3962 0.0000 0.0000 34472.0681 -156101.9784 298.4273 -190574.0465 -156009.6469 297.3903 -123.4818 -89.8138 561928.4850 -0.2516 -0.3204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2010000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2010000 WRITING COORDINATES TO RESTART FILE AT STEP 2010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2011000 -234.583 -2.28604 48.1402 -2.28586 -126.281 12.1349 48.1422 12.135 -73.4783 GPRESSURE: 2011000 -213.509 5.36173 7.03125 -41.7623 -67.8762 16.0768 -22.4554 76.5096 -66.1917 PRESSAVG: 2011000 32.2027 19.6602 10.9403 19.6602 -27.7047 -8.88856 10.9402 -8.88854 -1.20097 GPRESSAVG: 2011000 32.2122 19.4422 10.979 19.4606 -27.7162 -8.84727 10.6048 -8.62734 -1.19455 TIMING: 2011000 CPU: 5290.81, 0.00266233/step Wall: 5290.81, 0.00266233/step, 5.90815 hours remaining, 208.445312 MB of memory in use. ENERGY: 2011000 668.5113 1836.4030 1840.1620 108.9249 -213081.2549 18198.4106 0.0000 0.0000 34394.7524 -156034.0907 297.7580 -190428.8431 -155948.9719 298.5909 -144.7807 -115.8588 562013.6482 1.0990 1.1005 PRESSURE: 2012000 98.663 77.8994 -45.4384 77.9003 81.1255 86.0269 -45.4385 86.0264 169.645 GPRESSURE: 2012000 123.853 117.645 -118.212 89.7149 99.4777 40.371 16.7428 117.699 235.774 PRESSAVG: 2012000 3.96097 16.6972 18.3947 16.6972 10.7976 -7.61499 18.3947 -7.61496 -18.1214 GPRESSAVG: 2012000 4.18096 16.6791 18.2589 16.6298 10.8072 -7.50915 18.829 -7.97399 -18.0768 TIMING: 2012000 CPU: 5293.41, 0.00259728/step Wall: 5293.41, 0.00259728/step, 5.76308 hours remaining, 208.445312 MB of memory in use. ENERGY: 2012000 599.6126 1908.2970 1859.8221 105.1681 -213544.2549 18310.4063 0.0000 0.0000 34493.6453 -156267.3035 298.6141 -190760.9488 -156178.0523 297.6910 116.4778 153.0347 561115.5834 -1.1209 -1.0296 LDB: ============= START OF LOAD BALANCING ============== 5297.55 LDB: ============== END OF LOAD BALANCING =============== 5297.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5297.56 LDB: ============= START OF LOAD BALANCING ============== 5297.82 LDB: Largest compute 5796 load 0.021870 is 18.2% of average load 0.120268 LDB: Average compute 0.001354 is 1.1% of average load 0.120268 LDB: TIME 5297.82 LOAD: AVG 0.120268 MAX 0.170484 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.656 MB LDB: TIME 5297.82 LOAD: AVG 0.120268 MAX 0.170484 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.809 MB LDB: TIME 5297.82 LOAD: AVG 0.120268 MAX 0.170484 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.809 MB LDB: ============== END OF LOAD BALANCING =============== 5297.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5297.83 PRESSURE: 2013000 -248.724 114.307 29.6634 114.307 -391.244 -38.9675 29.664 -38.9684 -182.674 GPRESSURE: 2013000 -246.616 137.967 65.8187 127.215 -349.629 -59.2829 15.8363 -95.7808 -134.026 PRESSAVG: 2013000 2.93995 -28.6252 11.8558 -28.6251 0.4518 -23.0859 11.8558 -23.0858 -16.8743 GPRESSAVG: 2013000 2.87149 -28.7308 11.845 -28.4913 0.483501 -23.1997 11.6359 -22.6744 -16.6578 TIMING: 2013000 CPU: 5296.02, 0.00261103/step Wall: 5296.02, 0.00261103/step, 5.79286 hours remaining, 209.144531 MB of memory in use. ENERGY: 2013000 623.6775 1874.1289 1849.7868 105.7412 -212826.5591 17862.6052 0.0000 0.0000 34694.5112 -155816.1084 300.3530 -190510.6195 -155716.5563 298.9059 -274.2138 -243.4236 562052.7845 -4.4942 -4.4343 PRESSURE: 2014000 99.6751 -8.64653 -267.178 -8.64657 245.365 138.27 -267.178 138.271 -29.1284 GPRESSURE: 2014000 157.116 -149.416 -206.003 63.1381 305.255 180.343 -284.234 114.364 -44.1326 PRESSAVG: 2014000 -2.88417 5.91963 -0.209216 5.91965 5.85459 -18.0526 -0.209199 -18.0527 -12.7683 GPRESSAVG: 2014000 -2.79321 5.75638 -0.126889 6.12007 5.98595 -17.6755 -0.156617 -18.4894 -13.0996 TIMING: 2014000 CPU: 5298.61, 0.00259138/step Wall: 5298.61, 0.00259138/step, 5.74854 hours remaining, 209.402344 MB of memory in use. ENERGY: 2014000 635.3418 1845.4343 1834.6048 119.3961 -213220.7776 18446.4626 0.0000 0.0000 34670.9795 -155668.5586 300.1493 -190339.5381 -155578.7106 299.5861 105.3039 139.4128 562900.1240 -3.2660 -3.3023 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2015000 WRITING COORDINATES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2015000 -243.255 7.10486 -65.6049 7.1057 -283.877 -77.0591 -65.6058 -77.0596 -240.422 GPRESSURE: 2015000 -124.074 0.106502 -12.3077 -38.5237 -269.679 -52.9639 3.16851 -118.113 -255.385 PRESSAVG: 2015000 11.6563 0.431199 4.38769 0.431217 23.1278 -5.67081 4.38767 -5.67077 -33.4126 GPRESSAVG: 2015000 11.6471 0.456285 4.58236 0.550213 22.9576 -5.5173 4.36766 -5.24544 -33.1188 TIMING: 2015000 CPU: 5301.45, 0.00283191/step Wall: 5301.45, 0.00283191/step, 6.28133 hours remaining, 209.457031 MB of memory in use. ENERGY: 2015000 665.4436 1884.1120 1856.9509 98.9443 -212062.2202 17727.5782 0.0000 0.0000 34670.4415 -155158.7497 300.1447 -189829.1913 -155063.1810 299.8854 -255.8513 -216.3794 564808.9189 0.4572 0.4953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2015000 WRITING VELOCITIES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2016000 184.023 -158.83 77.5922 -158.83 104.739 -94.7023 77.5896 -94.7017 173.938 GPRESSURE: 2016000 224.561 -205.032 38.0093 -101.432 94.9617 -115.381 118.327 -103.806 241.181 PRESSAVG: 2016000 19.9499 -54.3015 16.8078 -54.3015 26.0587 -33.0449 16.8077 -33.0449 -36.2192 GPRESSAVG: 2016000 19.7407 -53.7644 16.8237 -54.516 26.1067 -33.1503 16.4698 -32.873 -36.0529 TIMING: 2016000 CPU: 5304.05, 0.00260842/step Wall: 5304.05, 0.00260842/step, 5.78489 hours remaining, 209.457031 MB of memory in use. ENERGY: 2016000 656.3368 1873.6166 1838.7519 113.3197 -212652.0462 18249.5544 0.0000 0.0000 34623.6057 -155296.8611 299.7392 -189920.4668 -155206.4349 301.0764 154.2332 186.9012 561159.4644 3.2632 3.2648 LDB: ============= START OF LOAD BALANCING ============== 5308.19 LDB: ============== END OF LOAD BALANCING =============== 5308.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5308.2 LDB: ============= START OF LOAD BALANCING ============== 5308.46 LDB: Largest compute 5796 load 0.021386 is 17.8% of average load 0.120325 LDB: Average compute 0.001353 is 1.1% of average load 0.120325 LDB: TIME 5308.46 LOAD: AVG 0.120325 MAX 0.170046 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.457 MB LDB: TIME 5308.46 LOAD: AVG 0.120325 MAX 0.170046 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: TIME 5308.46 LOAD: AVG 0.120325 MAX 0.170046 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: ============== END OF LOAD BALANCING =============== 5308.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5308.47 PRESSURE: 2017000 -62.3925 -91.7246 -165.545 -91.7236 18.8609 90.3398 -165.544 90.3392 -9.45578 GPRESSURE: 2017000 -10.3412 -112.476 -167.383 -114.471 45.5848 150.131 -138.443 59.6523 -3.88148 PRESSAVG: 2017000 31.6369 11.163 0.540364 11.1631 -16.5833 28.6213 0.540393 28.6214 14.1044 GPRESSAVG: 2017000 31.938 10.8699 0.112153 11.6135 -16.9199 28.2402 0.521881 28.2945 14.18 TIMING: 2017000 CPU: 5306.66, 0.00260651/step Wall: 5306.66, 0.00260651/step, 5.77995 hours remaining, 209.460938 MB of memory in use. ENERGY: 2017000 641.9550 1905.3820 1846.8808 118.6901 -212853.2529 18101.5794 0.0000 0.0000 34300.5409 -155938.2248 296.9424 -190238.7657 -155841.4699 299.9119 -17.6625 10.4540 562071.9100 9.7194 9.7327 PRESSURE: 2018000 64.9738 36.2025 -25.9025 36.2017 -263.705 -132.23 -25.9024 -132.229 132.244 GPRESSURE: 2018000 81.9271 8.06192 4.52015 75.6722 -258.3 -217.953 31.9367 -71.6936 199.143 PRESSAVG: 2018000 24.5501 -8.16457 -6.15511 -8.16461 5.66364 -7.02828 -6.15513 -7.02824 -24.587 GPRESSAVG: 2018000 24.6442 -8.46098 -5.91907 -8.46598 5.88417 -6.79355 -6.0937 -6.95164 -24.7698 TIMING: 2018000 CPU: 5309.26, 0.00259565/step Wall: 5309.26, 0.00259565/step, 5.75514 hours remaining, 209.664062 MB of memory in use. ENERGY: 2018000 613.5518 1808.7479 1860.3068 116.8673 -212504.7090 18036.5680 0.0000 0.0000 34470.9206 -155597.7466 298.4174 -190068.6672 -155500.0969 299.0798 -22.1624 7.5902 563513.4942 1.8756 1.9195 PRESSURE: 2019000 -169.371 21.9106 37.8334 21.9102 -1.39648 93.5263 37.8343 93.527 -151.051 GPRESSURE: 2019000 -103.45 18.8786 103.488 -3.29434 -20.1066 97.7891 -22.7884 110.755 -109.634 PRESSAVG: 2019000 8.06609 0.460576 18.5646 0.460653 -12.2404 18.7883 18.5647 18.7883 -7.43596 GPRESSAVG: 2019000 7.70627 0.860792 18.3793 0.250965 -12.036 18.4494 18.5265 18.911 -7.08591 TIMING: 2019000 CPU: 5311.85, 0.00258926/step Wall: 5311.85, 0.00258926/step, 5.74024 hours remaining, 209.664062 MB of memory in use. ENERGY: 2019000 672.3213 1921.1542 1875.4337 121.0964 -213002.9055 18082.0759 0.0000 0.0000 34579.2299 -155751.5941 299.3550 -190330.8240 -155657.2912 298.9684 -107.2729 -77.7301 562769.7266 -3.8701 -3.8052 PRESSURE: 2020000 228.581 93.5078 -85.013 93.5069 31.7583 -130.25 -85.0143 -130.253 125.046 GPRESSURE: 2020000 248.884 28.8109 10.0945 98.95 70.2711 -216.849 -174.992 -65.3166 160.854 PRESSAVG: 2020000 9.21373 7.6345 15.7126 7.63455 26.3898 -16.5605 15.7126 -16.5605 -20.0826 GPRESSAVG: 2020000 9.54413 7.47798 15.9635 7.74149 26.2832 -16.1147 15.4683 -16.8777 -20.3501 TIMING: 2020000 CPU: 5314.43, 0.00258883/step Wall: 5314.43, 0.00258883/step, 5.73857 hours remaining, 209.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020000 617.3990 1907.6622 1835.0983 107.9859 -213068.0341 18316.8566 0.0000 0.0000 34553.0554 -155729.9766 299.1285 -190283.0320 -155644.4880 298.5920 128.4617 160.0030 561167.3922 5.1736 5.1591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2020000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2020000 WRITING COORDINATES TO RESTART FILE AT STEP 2020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5318.63 LDB: ============== END OF LOAD BALANCING =============== 5318.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5318.63 LDB: ============= START OF LOAD BALANCING ============== 5318.89 LDB: Largest compute 5796 load 0.022912 is 19.1% of average load 0.120184 LDB: Average compute 0.001358 is 1.1% of average load 0.120184 LDB: TIME 5318.9 LOAD: AVG 0.120184 MAX 0.173875 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.434 MB LDB: TIME 5318.9 LOAD: AVG 0.120184 MAX 0.173875 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.434 MB LDB: TIME 5318.9 LOAD: AVG 0.120184 MAX 0.173875 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5318.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5318.9 PRESSURE: 2021000 125.133 -19.8011 -28.2046 -19.801 -92.3543 -105.643 -28.2036 -105.643 -2.38551 GPRESSURE: 2021000 161.032 -55.4785 -77.3526 49.2536 -52.8685 -25.1842 -44.436 -125.013 19.394 PRESSAVG: 2021000 6.70561 1.66912 -18.2251 1.66915 -8.59407 20.0895 -18.2251 20.0895 9.79068 GPRESSAVG: 2021000 6.80457 1.67578 -18.3485 1.92071 -8.67563 20.273 -17.9034 20.0212 9.66716 TIMING: 2021000 CPU: 5317.1, 0.00266138/step Wall: 5317.1, 0.00266138/step, 5.89864 hours remaining, 210.039062 MB of memory in use. ENERGY: 2021000 656.2647 1892.8924 1837.7292 116.0864 -212908.5610 18138.4612 0.0000 0.0000 34387.2259 -155879.9011 297.6929 -190267.1270 -155790.4501 299.6643 10.1310 42.5192 561922.4844 2.6341 2.5987 PRESSURE: 2022000 161.225 -24.4392 -26.7956 -24.4403 269.024 42.9624 -26.7961 42.9612 -18.9219 GPRESSURE: 2022000 159.126 -112.042 -30.8547 -62.9356 324.948 46.9839 13.7855 -0.429745 16.259 PRESSAVG: 2022000 27.3194 -11.4521 7.54618 -11.452 8.75561 34.4719 7.54618 34.4719 -15.7244 GPRESSAVG: 2022000 27.1224 -11.4866 7.74363 -11.5703 8.6115 34.5647 7.24248 34.5405 -15.4551 TIMING: 2022000 CPU: 5319.69, 0.00259827/step Wall: 5319.69, 0.00259827/step, 5.75805 hours remaining, 210.039062 MB of memory in use. ENERGY: 2022000 624.0382 1866.3252 1846.7101 115.0255 -213189.1766 18414.7451 0.0000 0.0000 34636.3076 -155686.0248 299.8492 -190322.3324 -155589.4483 299.0264 137.1090 166.7778 561438.6240 6.7835 6.7596 PRESSURE: 2023000 60.4472 -223.189 71.1309 -223.189 89.4416 -57.4006 71.1313 -57.3995 196.424 GPRESSURE: 2023000 78.5421 -227.197 64.0248 -215.067 151.877 8.24463 -4.93334 15.2044 211.945 PRESSAVG: 2023000 16.5377 -12.4262 -62.1782 -12.4262 7.13791 8.76742 -62.1782 8.76744 -12.4036 GPRESSAVG: 2023000 16.5663 -12.4195 -62.1273 -12.3217 7.36401 8.23998 -62.0945 8.81386 -12.7608 TIMING: 2023000 CPU: 5322.28, 0.00258956/step Wall: 5322.28, 0.00258956/step, 5.73804 hours remaining, 210.039062 MB of memory in use. ENERGY: 2023000 673.9941 1845.9090 1826.9375 114.1289 -213270.3598 18492.5062 0.0000 0.0000 34806.1540 -155510.7302 301.3195 -190316.8842 -155417.0261 299.6624 115.4374 147.4547 562308.7889 3.7573 3.7232 PRESSURE: 2024000 -86.4508 34.715 -58.1724 34.7156 31.0765 -26.4243 -58.1736 -26.4252 -143.971 GPRESSURE: 2024000 -18.1146 103.693 -54.8869 43.9766 -18.2649 0.829581 18.7458 -132.094 -65.2907 PRESSAVG: 2024000 -2.72631 -19.8806 -27.1326 -19.8806 -2.63887 -20.9245 -27.1326 -20.9245 -14.9069 GPRESSAVG: 2024000 -2.85893 -19.4967 -27.1355 -20.1921 -3.04945 -20.3153 -27.1281 -21.0465 -14.3208 TIMING: 2024000 CPU: 5324.88, 0.00259256/step Wall: 5324.88, 0.00259256/step, 5.74397 hours remaining, 210.039062 MB of memory in use. ENERGY: 2024000 627.1705 1906.0828 1850.0284 104.2353 -212878.6867 18117.2871 0.0000 0.0000 34521.5198 -155752.3628 298.8554 -190273.8826 -155661.8478 298.6444 -66.4485 -33.8901 562317.4031 -6.7574 -6.7431 LDB: ============= START OF LOAD BALANCING ============== 5329.02 LDB: ============== END OF LOAD BALANCING =============== 5329.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5329.02 LDB: ============= START OF LOAD BALANCING ============== 5329.28 LDB: Largest compute 5797 load 0.022228 is 18.5% of average load 0.120287 LDB: Average compute 0.001353 is 1.1% of average load 0.120287 LDB: TIME 5329.28 LOAD: AVG 0.120287 MAX 0.168377 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.266 MB LDB: TIME 5329.28 LOAD: AVG 0.120287 MAX 0.168377 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.34 MB LDB: TIME 5329.28 LOAD: AVG 0.120287 MAX 0.168377 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.34 MB LDB: ============== END OF LOAD BALANCING =============== 5329.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5329.29 PRESSURE: 2025000 -73.2985 89.7236 -34.8047 89.7243 -80.855 -2.72904 -34.8055 -2.72886 -97.8589 GPRESSURE: 2025000 -73.1402 99.9048 -60.119 64.7444 -84.153 4.11237 -127.729 -72.0253 -3.10395 PRESSAVG: 2025000 20.3585 24.8805 2.40967 24.8804 -21.7502 -14.4396 2.40962 -14.4396 23.0268 GPRESSAVG: 2025000 20.1115 24.8274 2.84602 24.5391 -21.2217 -14.8584 2.16367 -13.7691 22.4936 TIMING: 2025000 CPU: 5327.48, 0.0026086/step Wall: 5327.48, 0.0026086/step, 5.77876 hours remaining, 211.511719 MB of memory in use. ENERGY: 2025000 641.3867 1862.4029 1830.0657 92.8946 -212970.3055 18184.9498 0.0000 0.0000 34539.9866 -155818.6192 299.0153 -190358.6058 -155716.7816 299.0838 -84.0041 -53.4657 563580.4367 7.2117 7.1278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2025000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2025000 WRITING COORDINATES TO RESTART FILE AT STEP 2025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2026000 -278.984 -58.1491 -7.97171 -58.1491 -160.473 199.584 -7.97197 199.583 -66.769 GPRESSURE: 2026000 -161.424 -46.5793 -0.0397327 -30.2034 -210.998 172.359 13.7492 152.06 -27.5512 PRESSAVG: 2026000 16.1385 3.9094 18.1558 3.90943 -21.0239 -11.0496 18.1558 -11.0496 8.1105 GPRESSAVG: 2026000 16.4066 3.92282 17.5428 4.21898 -21.4773 -11.2163 18.569 -11.1227 8.23611 TIMING: 2026000 CPU: 5330.12, 0.002633/step Wall: 5330.12, 0.002633/step, 5.83209 hours remaining, 211.769531 MB of memory in use. ENERGY: 2026000 648.6160 1859.9143 1847.8428 115.4986 -212877.3873 17992.5976 0.0000 0.0000 34574.0102 -155838.9078 299.3099 -190412.9180 -155750.9883 298.7913 -168.7420 -133.3244 564120.9216 1.0750 1.0551 PRESSURE: 2027000 -115.574 -56.7973 200.679 -56.7974 136.768 -43.7942 200.678 -43.7909 59.0104 GPRESSURE: 2027000 -100.249 -69.2611 233.398 -167.657 219.739 -72.8456 221.161 -31.7683 55.7608 PRESSAVG: 2027000 -14.4603 6.86272 8.08207 6.86272 14.1568 -23.2953 8.08206 -23.2953 22.3098 GPRESSAVG: 2027000 -14.4146 6.2543 8.3299 7.37795 13.8587 -22.6692 7.53932 -23.5507 22.4741 TIMING: 2027000 CPU: 5332.71, 0.0025965/step Wall: 5332.71, 0.0025965/step, 5.75054 hours remaining, 211.769531 MB of memory in use. ENERGY: 2027000 641.2638 1839.4624 1833.3439 119.2328 -213093.7561 18246.5614 0.0000 0.0000 34761.5731 -155652.3187 300.9336 -190413.8918 -155556.5914 299.3166 26.7348 58.4171 561685.2865 7.3354 7.3061 PRESSURE: 2028000 -22.5762 38.5143 2.63846 38.5158 -96.5913 63.3163 2.63851 63.3158 140.374 GPRESSURE: 2028000 31.7399 85.2272 59.8204 51.2667 -26.3016 110.978 32.4385 3.71641 123.807 PRESSAVG: 2028000 2.36499 -26.9162 -7.21357 -26.9162 22.3032 19.9351 -7.21358 19.9351 -6.30542 GPRESSAVG: 2028000 2.19718 -26.7742 -6.93555 -26.7996 22.5801 19.5206 -7.19832 19.3088 -6.43223 TIMING: 2028000 CPU: 5335.31, 0.00259166/step Wall: 5335.31, 0.00259166/step, 5.73909 hours remaining, 211.769531 MB of memory in use. ENERGY: 2028000 652.5189 1863.9289 1866.4725 111.0969 -212859.6750 18256.6323 0.0000 0.0000 34574.1038 -155534.9217 299.3107 -190109.0255 -155428.7526 299.6432 7.0687 43.0816 562572.6680 6.1209 6.1150 LDB: ============= START OF LOAD BALANCING ============== 5339.45 LDB: ============== END OF LOAD BALANCING =============== 5339.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5339.45 LDB: ============= START OF LOAD BALANCING ============== 5339.71 LDB: Largest compute 5796 load 0.022309 is 18.5% of average load 0.120280 LDB: Average compute 0.001359 is 1.1% of average load 0.120280 LDB: TIME 5339.71 LOAD: AVG 0.12028 MAX 0.16863 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 208.109 MB LDB: TIME 5339.71 LOAD: AVG 0.12028 MAX 0.16863 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.109 MB LDB: TIME 5339.71 LOAD: AVG 0.12028 MAX 0.16863 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5339.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5339.72 PRESSURE: 2029000 46.8341 99.5127 34.8964 99.512 80.0114 -107.668 34.8971 -107.67 -142.972 GPRESSURE: 2029000 58.9847 76.8749 5.44774 120.185 125.643 -76.8506 44.4989 -115.354 -108.935 PRESSAVG: 2029000 21.982 19.2848 20.0447 19.2848 2.92427 9.13268 20.0447 9.1327 -31.3227 GPRESSAVG: 2029000 22.098 19.092 19.9478 19.4075 2.62988 9.64232 20.4673 9.36948 -31.2604 TIMING: 2029000 CPU: 5337.91, 0.00260577/step Wall: 5337.91, 0.00260577/step, 5.76961 hours remaining, 209.144531 MB of memory in use. ENERGY: 2029000 659.6344 1882.0237 1854.1553 98.9117 -213288.1534 18242.1301 0.0000 0.0000 34902.8864 -155648.4118 302.1570 -190551.2982 -155565.8045 299.9714 -5.3754 25.2310 560233.0050 -2.1388 -2.1775 PRESSURE: 2030000 241.076 19.0454 103.084 19.0458 -176.571 -6.6413 103.084 -6.64133 -107.365 GPRESSURE: 2030000 244.3 60.4951 79.3889 -7.02983 -113.687 29.3704 72.5958 4.68798 -88.3096 PRESSAVG: 2030000 53.9963 8.88947 12.6668 8.8895 -13.3401 -13.3895 12.6668 -13.3895 -24.5325 GPRESSAVG: 2030000 53.8603 9.55306 13.1963 8.65278 -13.4084 -13.9977 12.3171 -13.1617 -24.3353 TIMING: 2030000 CPU: 5340.51, 0.00259657/step Wall: 5340.51, 0.00259657/step, 5.74851 hours remaining, 209.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030000 578.0086 1847.5644 1836.7909 112.6928 -212937.1522 17939.7438 0.0000 0.0000 34623.3632 -155998.9885 299.7371 -190622.3517 -155894.1347 299.0253 -14.2866 14.1012 559357.2645 5.3746 5.3722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2030000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2030000 WRITING COORDINATES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2031000 -177.562 82.3201 -33.9951 82.321 -172.107 -132.743 -33.9957 -132.743 -157.425 GPRESSURE: 2031000 -136.182 95.0976 -61.5846 97.5067 -163.624 -156.997 -33.7457 -111.722 -101.603 PRESSAVG: 2031000 2.113 -2.64788 14.683 -2.6479 -15.2453 0.07912 14.683 0.0791489 0.676593 GPRESSAVG: 2031000 2.11731 -2.39486 14.7202 -2.54797 -15.1539 0.0697018 14.4448 0.577553 0.474655 TIMING: 2031000 CPU: 5343.12, 0.00260869/step Wall: 5343.12, 0.00260869/step, 5.77462 hours remaining, 209.144531 MB of memory in use. ENERGY: 2031000 625.1652 1884.0171 1828.7219 101.2224 -212515.9377 17767.5206 0.0000 0.0000 34298.6728 -156010.6176 296.9262 -190309.2904 -155917.2333 298.0051 -169.0314 -133.8028 562010.5633 -4.1519 -4.1873 PRESSURE: 2032000 232.823 120.668 -17.2965 120.668 -105.318 35.6742 -17.2966 35.6743 112.469 GPRESSURE: 2032000 207.928 130.712 -70.2902 90.5836 -43.966 27.3548 -17.3522 89.1622 173.468 PRESSAVG: 2032000 18.0432 -9.37774 33.5074 -9.37771 -14.7283 -29.9007 33.5074 -29.9007 -12.4374 GPRESSAVG: 2032000 17.9018 -9.90072 32.9253 -9.40922 -14.6129 -29.4098 34.1155 -30.3696 -12.2507 TIMING: 2032000 CPU: 5345.7, 0.00258412/step Wall: 5345.7, 0.00258412/step, 5.71953 hours remaining, 209.144531 MB of memory in use. ENERGY: 2032000 632.8165 1874.3794 1841.2168 91.3514 -213429.7932 18441.4567 0.0000 0.0000 34639.0063 -155909.5660 299.8725 -190548.5724 -155819.7021 298.2961 79.9914 112.4768 560609.9881 -3.0408 -2.9873 LDB: ============= START OF LOAD BALANCING ============== 5349.84 LDB: ============== END OF LOAD BALANCING =============== 5349.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5349.84 LDB: ============= START OF LOAD BALANCING ============== 5350.1 LDB: Largest compute 5796 load 0.022855 is 19.0% of average load 0.120206 LDB: Average compute 0.001356 is 1.1% of average load 0.120206 LDB: TIME 5350.11 LOAD: AVG 0.120206 MAX 0.169836 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.941 MB LDB: TIME 5350.11 LOAD: AVG 0.120206 MAX 0.169836 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.012 MB LDB: TIME 5350.11 LOAD: AVG 0.120206 MAX 0.169836 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.012 MB LDB: ============== END OF LOAD BALANCING =============== 5350.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5350.11 PRESSURE: 2033000 -10.4744 122.29 32.9092 122.29 -246.784 19.745 32.9088 19.7454 -154.231 GPRESSURE: 2033000 -28.0203 140.011 32.5272 41.1153 -181.877 10.7591 8.9158 151.616 -115.864 PRESSAVG: 2033000 24.5871 22.7098 -32.5668 22.7099 -1.64411 5.07438 -32.5668 5.07437 -8.97176 GPRESSAVG: 2033000 24.708 23.1761 -32.7111 22.5472 -1.46777 4.90587 -32.5324 5.29835 -9.2413 TIMING: 2033000 CPU: 5348.3, 0.00260067/step Wall: 5348.3, 0.00260067/step, 5.75542 hours remaining, 209.781250 MB of memory in use. ENERGY: 2033000 651.1305 1887.6991 1848.6043 110.6342 -212980.5624 18080.1410 0.0000 0.0000 34294.5441 -156107.8093 296.8905 -190402.3534 -156019.3038 298.2268 -137.1632 -108.5873 563324.5481 4.6571 4.6663 PRESSURE: 2034000 -60.713 82.8613 32.4688 82.8603 -32.4898 -40.019 32.469 -40.0191 34.004 GPRESSURE: 2034000 -62.7294 20.8743 -6.83972 98.2843 47.1033 -38.8046 -26.5371 -50.5684 62.8147 PRESSAVG: 2034000 7.63074 -5.89776 12.7289 -5.89774 -18.4462 -7.06539 12.729 -7.0654 -1.63812 GPRESSAVG: 2034000 7.60777 -5.9697 12.5908 -5.96713 -18.4337 -7.24521 12.7433 -7.30199 -1.32036 TIMING: 2034000 CPU: 5350.9, 0.00259842/step Wall: 5350.9, 0.00259842/step, 5.74972 hours remaining, 209.781250 MB of memory in use. ENERGY: 2034000 634.1665 1862.1217 1838.9973 103.0783 -213614.8672 18198.2450 0.0000 0.0000 34340.9123 -156637.3462 297.2919 -190978.2585 -156542.7476 297.5910 -19.7329 15.7295 559730.2337 -4.1512 -4.0488 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2035000 WRITING COORDINATES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2035000 -283.359 -113.244 -125.816 -113.243 -240.823 26.2785 -125.817 26.2782 -120.248 GPRESSURE: 2035000 -235.697 -95.7785 -185.16 -119.275 -225.914 33.6725 -76.0245 -20.3271 -88.8915 PRESSAVG: 2035000 15.8901 -28.6576 -6.71549 -28.6576 -11.3156 -27.6395 -6.7155 -27.6395 -11.1082 GPRESSAVG: 2035000 16.0404 -28.9517 -6.86587 -28.7061 -11.0893 -27.1756 -6.67013 -28.1668 -11.3587 TIMING: 2035000 CPU: 5353.56, 0.00266404/step Wall: 5353.56, 0.00266404/step, 5.89419 hours remaining, 209.781250 MB of memory in use. ENERGY: 2035000 679.9168 1893.0103 1855.0104 107.0049 -213137.4138 18082.6525 0.0000 0.0000 34174.2221 -156345.5966 295.8489 -190519.8187 -156255.9135 297.3603 -214.8097 -183.5008 562066.0932 -2.1779 -2.1359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2035000 PRESSURE: 2036000 136.937 110.354 117.198 110.356 -53.051 -65.4144 117.197 -65.4156 184.256 GPRESSURE: 2036000 197.364 95.4624 126.208 88.6982 -8.46786 -54.1942 64.5088 -104.085 185.004 PRESSAVG: 2036000 -14.3945 -1.53507 -1.12258 -1.53506 34.2493 28.9529 -1.12257 28.953 -9.52404 GPRESSAVG: 2036000 -14.7826 -1.78213 -0.551135 -1.27946 34.5107 28.637 -1.55397 29.2783 -9.4041 TIMING: 2036000 CPU: 5356.16, 0.00259481/step Wall: 5356.16, 0.00259481/step, 5.74029 hours remaining, 209.781250 MB of memory in use. ENERGY: 2036000 649.5124 1888.7553 1859.1665 111.5819 -213439.3013 18365.2399 0.0000 0.0000 34480.1965 -156084.8487 298.4977 -190565.0452 -155989.3526 297.9428 89.3804 124.6333 560426.2555 3.4436 3.4413 LDB: ============= START OF LOAD BALANCING ============== 5360.3 LDB: ============== END OF LOAD BALANCING =============== 5360.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5360.3 LDB: ============= START OF LOAD BALANCING ============== 5360.56 LDB: Largest compute 5796 load 0.022755 is 18.9% of average load 0.120274 LDB: Average compute 0.001359 is 1.1% of average load 0.120274 LDB: TIME 5360.56 LOAD: AVG 0.120274 MAX 0.170502 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.227 MB LDB: TIME 5360.56 LOAD: AVG 0.120274 MAX 0.170502 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.297 MB LDB: TIME 5360.56 LOAD: AVG 0.120274 MAX 0.170502 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.297 MB LDB: ============== END OF LOAD BALANCING =============== 5360.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5360.57 PRESSURE: 2037000 -226.172 -20.8092 13.1133 -20.8099 80.845 -94.297 13.113 -94.2959 -125.522 GPRESSURE: 2037000 -175.455 -74.1763 -51.0313 -12.6129 46.4642 -20.9595 37.9677 -50.3649 -37.2456 PRESSAVG: 2037000 22.3412 3.66168 -38.4753 3.66168 -32.1643 -8.78227 -38.4754 -8.78224 -1.87218 GPRESSAVG: 2037000 22.6628 3.49314 -39.2162 3.78092 -32.4678 -8.54489 -38.3241 -8.45773 -2.07204 TIMING: 2037000 CPU: 5358.76, 0.0026032/step Wall: 5358.76, 0.0026032/step, 5.75814 hours remaining, 209.718750 MB of memory in use. ENERGY: 2037000 660.6547 1846.9650 1837.0313 109.8768 -213177.9930 18279.6945 0.0000 0.0000 34332.9230 -156110.8477 297.2228 -190443.7707 -156011.9342 298.1433 -90.2831 -55.4123 563105.4895 -3.8984 -3.9590 PRESSURE: 2038000 107.054 -18.7966 81.696 -18.7959 -238.071 -83.4592 81.6952 -83.4585 -60.0352 GPRESSURE: 2038000 142.239 -52.0295 116.44 32.9171 -246.589 23.484 56.4389 -78.4951 3.33008 PRESSAVG: 2038000 3.4835 10.2582 -1.03071 10.2582 -3.1753 15.2414 -1.03075 15.2414 17.1969 GPRESSAVG: 2038000 3.50802 10.5455 -1.09134 9.94101 -3.25927 14.6772 -1.09801 15.4844 17.3255 TIMING: 2038000 CPU: 5361.35, 0.00259102/step Wall: 5361.35, 0.00259102/step, 5.73047 hours remaining, 209.820312 MB of memory in use. ENERGY: 2038000 650.8932 1897.4133 1808.7745 107.5516 -213049.7539 18193.2740 0.0000 0.0000 34670.9735 -155720.8737 300.1493 -190391.8472 -155631.5243 298.9857 -63.6839 -33.6735 562744.4732 5.8350 5.8581 PRESSURE: 2039000 -185.161 74.2676 112.881 74.2675 -158.94 -4.05194 112.882 -4.05139 -235.242 GPRESSURE: 2039000 -140.711 170.708 107.561 -6.59494 -160.394 -5.41004 105.632 -89.9298 -179.804 PRESSAVG: 2039000 14.5009 16.8947 -11.8965 16.8947 -8.72628 1.90286 -11.8966 1.90286 -23.7193 GPRESSAVG: 2039000 14.1504 17.1331 -11.9818 16.636 -8.4687 2.19223 -12.3823 1.50228 -23.5235 TIMING: 2039000 CPU: 5363.95, 0.00259681/step Wall: 5363.95, 0.00259681/step, 5.74256 hours remaining, 209.867188 MB of memory in use. ENERGY: 2039000 638.4039 1866.5109 1826.3901 99.9454 -212285.4593 17933.4905 0.0000 0.0000 34449.5542 -155471.1644 298.2324 -189920.7187 -155382.6697 300.0974 -193.1143 -160.3033 564341.2584 -5.9816 -5.9473 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2040000 WRITING COORDINATES TO RESTART FILE AT STEP 2040000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2040000 -112.608 -35.4694 -26.1839 -35.4687 -45.3611 -74.3502 -26.1842 -74.349 -131.943 GPRESSURE: 2040000 -103.591 51.5215 -88.6484 -70.162 16.7774 -119.723 3.51051 -107.693 -106.514 PRESSAVG: 2040000 4.76358 4.33352 24.6645 4.3335 5.28268 -37.8199 24.6645 -37.8199 6.09406 GPRESSAVG: 2040000 4.6408 4.81997 25.0676 4.13262 5.26933 -37.7854 24.3759 -38.0216 6.01312 TIMING: 2040000 CPU: 5366.56, 0.00261546/step Wall: 5366.56, 0.00261546/step, 5.78308 hours remaining, 209.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040000 633.1684 1904.3804 1827.8145 113.9473 -212233.5606 17825.1456 0.0000 0.0000 34744.8247 -155184.2797 300.7886 -189929.1044 -155087.6659 300.0612 -96.6373 -64.4428 563701.0449 5.3801 5.3077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2040000 WRITING VELOCITIES TO RESTART FILE AT STEP 2040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5370.71 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5370.71 LDB: =============== DONE WITH MIGRATION ================ 5370.72 LDB: ============= START OF LOAD BALANCING ============== 5370.98 LDB: Largest compute 5796 load 0.023579 is 19.6% of average load 0.120241 LDB: Average compute 0.001360 is 1.1% of average load 0.120241 LDB: TIME 5370.98 LOAD: AVG 0.120241 MAX 0.169165 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.672 MB LDB: TIME 5370.98 LOAD: AVG 0.120241 MAX 0.169165 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 5370.98 LOAD: AVG 0.120241 MAX 0.169165 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5370.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5370.99 PRESSURE: 2041000 -205.425 140.516 -96.129 140.516 -261.109 -85.8672 -96.1279 -85.8662 -356.788 GPRESSURE: 2041000 -159.172 74.6976 11.6241 151.872 -225.631 -122.33 -145.781 -54.1189 -332.195 PRESSAVG: 2041000 1.65118 16.6442 -10.4456 16.6442 30.3627 -24.3638 -10.4456 -24.3638 -8.79094 GPRESSAVG: 2041000 2.12965 16.303 -10.3912 17.1232 30.0357 -24.3903 -10.0417 -24.0364 -8.83057 TIMING: 2041000 CPU: 5369.18, 0.00261596/step Wall: 5369.18, 0.00261596/step, 5.78345 hours remaining, 209.414062 MB of memory in use. ENERGY: 2041000 651.1848 1889.6389 1865.3849 113.8894 -212405.1709 17715.0813 0.0000 0.0000 34762.2152 -155407.7765 300.9392 -190169.9916 -155315.3495 300.0566 -274.4409 -238.9993 562446.6752 7.7410 7.7783 PRESSURE: 2042000 46.534 -22.7171 -119.531 -22.7172 -326.444 -100.893 -119.53 -100.893 -186.797 GPRESSURE: 2042000 43.1882 -58.4114 -97.0034 -54.6606 -230.436 -80.3542 -111.964 -83.8708 -187.723 PRESSAVG: 2042000 2.90976 -2.60943 -35.2063 -2.60943 -0.0916329 6.43745 -35.2062 6.43736 -4.91366 GPRESSAVG: 2042000 2.82059 -2.55457 -34.9414 -2.93698 -0.116282 6.78803 -35.2826 6.19383 -5.0106 TIMING: 2042000 CPU: 5371.77, 0.00258472/step Wall: 5371.77, 0.00258472/step, 5.71367 hours remaining, 209.898438 MB of memory in use. ENERGY: 2042000 599.4206 1891.3113 1846.2884 102.0659 -212411.3860 17795.8681 0.0000 0.0000 34753.3435 -155423.0882 300.8624 -190176.4317 -155319.6325 299.9556 -155.5690 -124.9903 562668.8245 -0.6985 -0.7688 PRESSURE: 2043000 21.7148 -39.5012 152.098 -39.5016 -32.0646 -64.9107 152.098 -64.9095 -102.811 GPRESSURE: 2043000 59.9476 -73.6241 111.629 -18.0144 -29.716 -146.652 198.23 -87.6088 -46.8733 PRESSAVG: 2043000 12.223 -8.81849 7.67163 -8.81849 -37.1703 0.456414 7.67161 0.456438 25.1278 GPRESSAVG: 2043000 11.739 -9.25731 7.55127 -8.2677 -36.688 -0.258613 7.28001 0.697907 25.2473 TIMING: 2043000 CPU: 5374.35, 0.00258325/step Wall: 5374.35, 0.00258325/step, 5.70971 hours remaining, 209.898438 MB of memory in use. ENERGY: 2043000 643.8588 1915.8235 1842.4565 102.5468 -212861.0763 18174.2077 0.0000 0.0000 34701.4082 -155480.7749 300.4128 -190182.1831 -155383.7330 299.9767 -37.7202 -5.5473 562125.2466 0.0601 0.0994 PRESSURE: 2044000 -58.6971 123.367 85.6465 123.367 28.0763 91.7723 85.6454 91.7715 275.262 GPRESSURE: 2044000 -24.7289 65.9754 130.325 125.001 115.946 78.923 58.1981 45.2385 239.55 PRESSAVG: 2044000 -11.5293 -28.4566 15.4609 -28.4566 31.4248 -3.37436 15.4609 -3.3744 -18.4978 GPRESSAVG: 2044000 -11.2046 -28.4881 15.1407 -28.3136 31.1128 -2.63799 16.1077 -3.66578 -18.7058 TIMING: 2044000 CPU: 5376.94, 0.00258786/step Wall: 5376.94, 0.00258786/step, 5.71917 hours remaining, 209.898438 MB of memory in use. ENERGY: 2044000 633.2259 1881.7722 1868.3062 103.6161 -212902.5082 18214.4154 0.0000 0.0000 34470.3631 -155730.8093 298.4126 -190201.1724 -155638.0652 299.9085 81.5472 110.2557 562227.9276 0.4659 0.4008 LDB: ============= START OF LOAD BALANCING ============== 5381.08 LDB: ============== END OF LOAD BALANCING =============== 5381.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5381.08 LDB: ============= START OF LOAD BALANCING ============== 5381.34 LDB: Largest compute 5796 load 0.023388 is 19.4% of average load 0.120265 LDB: Average compute 0.001351 is 1.1% of average load 0.120265 LDB: TIME 5381.34 LOAD: AVG 0.120265 MAX 0.170113 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.977 MB LDB: TIME 5381.34 LOAD: AVG 0.120265 MAX 0.170113 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.996 MB LDB: TIME 5381.34 LOAD: AVG 0.120265 MAX 0.170113 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5381.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5381.35 PRESSURE: 2045000 -32.3381 -33.89 -179.181 -33.8896 -38.1594 19.1738 -179.18 19.1725 -63.458 GPRESSURE: 2045000 -21.701 -3.54013 -229.112 -157.386 10.272 23.051 -81.8089 -1.36357 -21.33 PRESSAVG: 2045000 1.83304 -17.7341 -2.70501 -17.7341 28.629 21.0095 -2.70505 21.0094 -27.6566 GPRESSAVG: 2045000 1.87866 -17.8377 -2.79129 -18.0992 28.4335 20.372 -2.9833 21.2015 -27.4574 TIMING: 2045000 CPU: 5379.54, 0.00260503/step Wall: 5379.54, 0.00260503/step, 5.7564 hours remaining, 210.304688 MB of memory in use. ENERGY: 2045000 656.4997 1900.4055 1842.3217 103.2177 -212829.7301 18093.4862 0.0000 0.0000 34374.0944 -155859.7050 297.5792 -190233.7993 -155762.4444 299.2769 -44.6518 -10.9197 562756.8505 0.9351 0.9516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2045000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2045000 WRITING COORDINATES TO RESTART FILE AT STEP 2045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2046000 77.2736 -8.84952 -81.9463 -8.84919 204.134 -34.6427 -81.9473 -34.6436 118.683 GPRESSURE: 2046000 100.491 -36.1223 -48.72 -1.91786 273.305 -104.148 -171.173 -17.2436 124.472 PRESSAVG: 2046000 -9.58664 -23.5396 18.1493 -23.5395 -28.0959 -25.3168 18.1494 -25.3168 39.4917 GPRESSAVG: 2046000 -9.49742 -22.9397 18.3969 -23.7011 -27.8788 -25.2749 18.0247 -25.3943 39.2708 TIMING: 2046000 CPU: 5382.15, 0.00261222/step Wall: 5382.15, 0.00261222/step, 5.77155 hours remaining, 210.507812 MB of memory in use. ENERGY: 2046000 650.1794 1852.6714 1860.0415 98.3815 -213701.0846 18665.6830 0.0000 0.0000 34469.0113 -156105.1164 298.4009 -190574.1277 -156009.5250 298.2855 133.3633 166.0894 561940.8865 0.6031 0.6315 PRESSURE: 2047000 -72.0305 105.162 -57.0257 105.164 -161.047 86.8228 -57.0256 86.8237 -163.92 GPRESSURE: 2047000 -59.0115 155.153 -6.21017 154.309 -144.459 71.1173 -41.0874 44.7548 -97.4464 PRESSAVG: 2047000 30.9551 -11.2443 -14.5932 -11.2444 -4.46902 3.35586 -14.5932 3.35587 -37.2492 GPRESSAVG: 2047000 30.6916 -11.8593 -14.4411 -11.1162 -4.41325 3.34695 -14.7974 3.1304 -37.1394 TIMING: 2047000 CPU: 5384.74, 0.00259019/step Wall: 5384.74, 0.00259019/step, 5.72217 hours remaining, 210.582031 MB of memory in use. ENERGY: 2047000 680.7696 1851.0909 1844.3707 97.7134 -212905.8688 17962.3666 0.0000 0.0000 34573.5147 -155896.0429 299.3056 -190469.5576 -155805.7179 298.3881 -132.3322 -100.3058 562559.1731 -3.5877 -3.6204 PRESSURE: 2048000 -51.9535 -91.0501 -14.7835 -91.0499 -52.8257 -137.429 -14.784 -137.43 -95.2241 GPRESSURE: 2048000 -34.2518 -45.3451 -15.2093 -121.552 -23.5672 -125.22 51.739 -128.066 -45.2153 PRESSAVG: 2048000 18.589 30.2399 -10.9049 30.2399 -11.3276 4.76778 -10.9048 4.76773 0.858602 GPRESSAVG: 2048000 18.6385 30.6977 -10.7727 30.3605 -11.2871 4.76174 -10.6732 5.3102 0.947901 TIMING: 2048000 CPU: 5387.34, 0.00259658/step Wall: 5387.34, 0.00259658/step, 5.73557 hours remaining, 210.582031 MB of memory in use. ENERGY: 2048000 650.5073 1911.2277 1854.6614 102.8199 -213036.2088 18074.2980 0.0000 0.0000 34478.6267 -155964.0678 298.4841 -190442.6945 -155866.3058 298.0168 -66.6678 -34.3447 561470.6995 2.7067 2.7664 LDB: ============= START OF LOAD BALANCING ============== 5391.48 LDB: ============== END OF LOAD BALANCING =============== 5391.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5391.49 LDB: ============= START OF LOAD BALANCING ============== 5391.75 LDB: Largest compute 5796 load 0.023858 is 19.9% of average load 0.120178 LDB: Average compute 0.001354 is 1.1% of average load 0.120178 LDB: TIME 5391.75 LOAD: AVG 0.120178 MAX 0.170377 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.41 MB LDB: TIME 5391.75 LOAD: AVG 0.120178 MAX 0.170377 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: TIME 5391.75 LOAD: AVG 0.120178 MAX 0.170377 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5391.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5391.76 PRESSURE: 2049000 -151.842 56.7608 144.957 56.7603 -112.145 143.467 144.956 143.467 -238.372 GPRESSURE: 2049000 -98.1758 141.221 167.034 69.2938 -80.3509 98.6486 127.153 147.335 -221.591 PRESSAVG: 2049000 16.825 -10.0391 -1.76803 -10.039 -14.3945 11.0171 -1.76803 11.0171 -0.0455047 GPRESSAVG: 2049000 16.8012 -10.2314 -2.01771 -10.404 -14.3332 11.572 -1.7025 11.1544 -0.041194 TIMING: 2049000 CPU: 5389.95, 0.00260442/step Wall: 5389.95, 0.00260442/step, 5.75216 hours remaining, 209.605469 MB of memory in use. ENERGY: 2049000 666.7534 1840.1833 1852.8428 117.9866 -212703.5608 17853.9947 0.0000 0.0000 34565.6666 -155806.1335 299.2376 -190371.8000 -155704.7313 299.3439 -167.4528 -133.3727 560824.9730 0.7950 0.8089 PRESSURE: 2050000 -66.2861 172.934 -6.93511 172.934 -228.057 -1.8375 -6.93597 -1.83862 -1.50013 GPRESSURE: 2050000 -48.158 194.547 17.8006 168.441 -128.517 19.7965 13.6666 5.71127 -5.87173 PRESSAVG: 2050000 15.2389 -33.2705 3.49498 -33.2705 -21.9485 -19.9664 3.49498 -19.9664 -1.28356 GPRESSAVG: 2050000 15.625 -33.9342 3.5282 -32.7183 -21.9925 -20.0438 3.34838 -20.1778 -1.48391 TIMING: 2050000 CPU: 5392.53, 0.00258678/step Wall: 5392.53, 0.00258678/step, 5.71247 hours remaining, 209.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2050000 672.8299 1896.4948 1856.6483 123.5809 -212854.8227 18045.4336 0.0000 0.0000 34358.6909 -155901.1442 297.4458 -190259.8351 -155806.7944 299.0549 -98.6145 -60.8490 562404.3086 -2.6644 -2.6171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2050000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2050000 WRITING COORDINATES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2051000 -29.8639 -22.1982 4.98876 -22.197 75.1879 -183.499 4.9898 -183.5 62.2166 GPRESSURE: 2051000 27.4057 17.3412 -42.3741 -63.7842 106.806 -157.787 -37.4229 -108.599 69.4253 PRESSAVG: 2051000 -23.3305 -16.1042 -32.9224 -16.1042 -2.35578 -42.3475 -32.9224 -42.3475 14.3013 GPRESSAVG: 2051000 -23.4654 -15.9928 -32.3833 -16.3484 -2.18724 -42.6158 -32.3729 -42.0546 14.311 TIMING: 2051000 CPU: 5396.68, 0.00414519/step Wall: 5396.68, 0.00414519/step, 9.15282 hours remaining, 209.609375 MB of memory in use. ENERGY: 2051000 602.3146 1867.6061 1877.6292 105.8422 -212637.3013 18132.3865 0.0000 0.0000 34579.4044 -155472.1182 299.3566 -190051.5226 -155373.1488 299.0516 35.8469 67.8789 562201.1436 -3.7950 -3.7806 PRESSURE: 2052000 163.699 -19.2896 173.171 -19.2905 75.1187 34.2547 173.172 34.2553 90.6159 GPRESSURE: 2052000 195.192 -50.9438 250.457 -39.2304 87.1194 103.851 195.67 91.9788 144.908 PRESSAVG: 2052000 -16.4221 3.04121 -21.4302 3.04121 23.5535 -9.72891 -21.4301 -9.7289 -2.55361 GPRESSAVG: 2052000 -16.1762 2.92656 -21.8129 3.12785 23.1114 -9.95296 -21.5892 -9.80821 -2.43118 TIMING: 2052000 CPU: 5399.26, 0.00258712/step Wall: 5399.26, 0.00258712/step, 5.71178 hours remaining, 209.609375 MB of memory in use. ENERGY: 2052000 622.5171 1872.8171 1869.2826 103.8109 -212934.9645 18259.8933 0.0000 0.0000 34846.6499 -155359.9937 301.6701 -190206.6435 -155268.7641 300.2716 109.8111 142.4064 562496.1422 1.5259 1.5013 LDB: ============= START OF LOAD BALANCING ============== 5403.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5403.4 LDB: =============== DONE WITH MIGRATION ================ 5403.4 LDB: ============= START OF LOAD BALANCING ============== 5403.66 LDB: Largest compute 5797 load 0.024854 is 20.7% of average load 0.120265 LDB: Average compute 0.001358 is 1.1% of average load 0.120265 LDB: TIME 5403.67 LOAD: AVG 0.120265 MAX 0.169075 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.898 MB LDB: TIME 5403.67 LOAD: AVG 0.120265 MAX 0.169075 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 5403.67 LOAD: AVG 0.120265 MAX 0.169075 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: ============== END OF LOAD BALANCING =============== 5403.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5403.67 PRESSURE: 2053000 -123.084 -70.6306 132.282 -70.6295 -107.229 -16.7713 132.281 -16.7721 -200.079 GPRESSURE: 2053000 -73.388 -82.9752 174.472 -96.15 -67.4305 -97.6537 106.699 25.4775 -195.551 PRESSAVG: 2053000 -5.45827 7.78516 2.87099 7.78517 -2.53203 11.9654 2.87097 11.9653 11.3778 GPRESSAVG: 2053000 -5.83315 7.90632 3.07692 7.7337 -2.16938 12.4885 2.50447 11.6257 11.319 TIMING: 2053000 CPU: 5401.86, 0.00259934/step Wall: 5401.86, 0.00259934/step, 5.73804 hours remaining, 210.902344 MB of memory in use. ENERGY: 2053000 672.1141 1853.5993 1849.4892 106.8202 -212575.4380 18043.0788 0.0000 0.0000 34654.1929 -155396.1435 300.0040 -190050.3364 -155302.0294 300.5782 -143.4638 -112.1231 562671.9652 1.1292 1.1055 PRESSURE: 2054000 -336.866 79.8518 -27.109 79.8517 -90.3259 -156.286 -27.1108 -156.285 170.407 GPRESSURE: 2054000 -322.51 97.4327 46.153 -26.7756 -2.53593 -25.2202 -30.5004 -125.822 172.411 PRESSAVG: 2054000 21.5126 -3.15181 -11.2912 -3.15179 -32.0588 -16.0401 -11.2912 -16.0401 12.6688 GPRESSAVG: 2054000 21.5413 -2.91897 -11.6647 -3.12199 -31.9227 -15.7147 -10.5795 -16.3031 12.6665 TIMING: 2054000 CPU: 5404.45, 0.00258346/step Wall: 5404.45, 0.00258346/step, 5.70228 hours remaining, 211.027344 MB of memory in use. ENERGY: 2054000 660.5733 1926.4939 1853.0961 108.1279 -213029.8469 18129.9494 0.0000 0.0000 34395.8961 -155955.7102 297.7679 -190351.6063 -155869.3408 299.7682 -85.5948 -50.8786 561950.3936 0.7075 0.7617 PRESSURE: 2055000 -108.716 35.153 -16.0098 35.1517 -113.179 -9.06451 -16.0099 -9.06468 72.5501 GPRESSURE: 2055000 -102.147 71.162 54.9077 3.14847 -81.4665 -23.7127 -12.9314 -37.5451 134.776 PRESSAVG: 2055000 19.9438 8.23681 -1.9667 8.23683 -21.5024 -22.2067 -1.96669 -22.2067 -1.34733 GPRESSAVG: 2055000 19.73 8.614 -1.36813 7.9617 -21.406 -22.5497 -2.17061 -22.0091 -1.25283 TIMING: 2055000 CPU: 5407.04, 0.00259189/step Wall: 5407.04, 0.00259189/step, 5.72016 hours remaining, 211.027344 MB of memory in use. ENERGY: 2055000 649.2919 1868.5003 1870.3399 107.4383 -213072.1913 18197.6533 0.0000 0.0000 34292.6955 -156086.2722 296.8745 -190378.9677 -155990.7359 297.9124 -49.7815 -16.2791 561535.7132 -0.9686 -0.9763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2055000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2055000 WRITING COORDINATES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2056000 -196.173 216.763 150.918 216.762 -86.8043 -70.3178 150.918 -70.3173 -190.338 GPRESSURE: 2056000 -147.297 153.24 49.7351 233.325 -22.1507 -88.6342 250.293 -48.5994 -210.384 PRESSAVG: 2056000 1.38671 -16.8272 -4.91596 -16.8272 -16.2306 -11.5605 -4.91595 -11.5606 8.92991 GPRESSAVG: 2056000 1.53783 -17.5188 -5.32202 -16.6052 -16.2452 -11.5697 -5.00802 -11.6505 8.7758 TIMING: 2056000 CPU: 5409.73, 0.0026873/step Wall: 5409.73, 0.0026873/step, 5.92998 hours remaining, 211.027344 MB of memory in use. ENERGY: 2056000 662.8792 1937.1382 1849.3154 112.1585 -212224.4838 17974.2914 0.0000 0.0000 34285.2871 -155403.4139 296.8104 -189688.7010 -155311.7791 298.6656 -157.7718 -126.6107 563640.7262 -1.9713 -1.9772 LDB: ============= START OF LOAD BALANCING ============== 5413.87 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5413.87 LDB: =============== DONE WITH MIGRATION ================ 5413.87 LDB: ============= START OF LOAD BALANCING ============== 5414.13 LDB: Largest compute 5797 load 0.024797 is 20.6% of average load 0.120200 LDB: Average compute 0.001354 is 1.1% of average load 0.120200 LDB: TIME 5414.14 LOAD: AVG 0.1202 MAX 0.1684 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.863 MB LDB: TIME 5414.14 LOAD: AVG 0.1202 MAX 0.1684 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 5414.14 LOAD: AVG 0.1202 MAX 0.1684 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: ============== END OF LOAD BALANCING =============== 5414.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5414.14 PRESSURE: 2057000 204.749 -118.151 73.1344 -118.151 213.218 14.8338 73.1347 14.8329 103.522 GPRESSURE: 2057000 182.657 -131.796 21.3811 -84.8324 284.599 -1.93538 180.41 56.3364 151.89 PRESSAVG: 2057000 2.47549 -6.65372 24.2305 -6.65371 -10.3014 -13.3221 24.2306 -13.3222 -2.87503 GPRESSAVG: 2057000 2.3182 -6.08145 24.2032 -7.22961 -10.2375 -12.9578 24.2147 -13.0742 -2.86736 TIMING: 2057000 CPU: 5412.34, 0.00261451/step Wall: 5412.34, 0.00261451/step, 5.76862 hours remaining, 210.835938 MB of memory in use. ENERGY: 2057000 612.9193 1909.8373 1864.9957 108.6853 -212625.7602 18099.1459 0.0000 0.0000 34765.9864 -155264.1903 300.9718 -190030.1767 -155170.1890 299.9576 173.8293 206.3817 561324.9543 -3.5670 -3.5955 PRESSURE: 2058000 -89.1103 -148.635 160.333 -148.636 8.25431 9.05217 160.333 9.05252 176.989 GPRESSURE: 2058000 -7.56181 -121.154 151.947 -114.112 35.7107 12.7882 173.617 23.1493 164.313 PRESSAVG: 2058000 6.61085 -37.3191 16.118 -37.3191 59.2804 1.82703 16.118 1.82703 -31.0075 GPRESSAVG: 2058000 6.74099 -37.8008 16.2887 -36.7793 59.1461 1.67982 16.0641 1.82696 -30.8704 TIMING: 2058000 CPU: 5414.94, 0.00259446/step Wall: 5414.94, 0.00259446/step, 5.72366 hours remaining, 210.835938 MB of memory in use. ENERGY: 2058000 619.2981 1930.4923 1848.5482 121.5016 -212835.4672 18236.8884 0.0000 0.0000 34678.6492 -155400.0896 300.2157 -190078.7388 -155301.7410 300.1359 32.0445 64.1539 563794.1224 11.6279 11.6722 PRESSURE: 2059000 -123.786 -115.129 -138.385 -115.129 -341.798 -14.3063 -138.385 -14.3064 40.5144 GPRESSURE: 2059000 -85.2241 -156.07 -55.0565 -112.417 -306.788 -51.7676 -177.589 -58.9869 69.7449 PRESSAVG: 2059000 -37.5751 -48.3065 15.8453 -48.3065 -3.22871 2.2865 15.8453 2.28648 33.0756 GPRESSAVG: 2059000 -37.3256 -48.047 15.0372 -48.6904 -3.19545 1.92887 16.2889 2.28432 32.9322 TIMING: 2059000 CPU: 5417.52, 0.00258293/step Wall: 5417.52, 0.00258293/step, 5.69751 hours remaining, 210.847656 MB of memory in use. ENERGY: 2059000 678.2664 1977.4756 1860.3886 113.9847 -212800.8657 18066.9910 0.0000 0.0000 34753.7811 -155349.9782 300.8662 -190103.7593 -155253.6205 299.4531 -141.6898 -107.4223 563011.8979 -2.5761 -2.5296 PRESSURE: 2060000 -83.6714 32.8143 -111.759 32.8147 -27.8379 -38.4933 -111.759 -38.4947 -237.052 GPRESSURE: 2060000 -28.5996 49.738 -105.526 53.1268 14.5977 47.1133 -43.3883 -32.8325 -235.155 PRESSAVG: 2060000 -7.5952 22.0428 22.9561 22.0429 11.0893 22.5958 22.9561 22.5958 -9.14893 GPRESSAVG: 2060000 -7.49252 21.9206 22.7489 21.9022 11.2076 23.4792 22.7211 22.4856 -9.39147 TIMING: 2060000 CPU: 5420.1, 0.00258591/step Wall: 5420.1, 0.00258591/step, 5.70337 hours remaining, 210.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060000 679.9894 1935.8198 1861.2424 100.7116 -212716.3221 18052.9900 0.0000 0.0000 34966.1477 -155119.4213 302.7046 -190085.5690 -155020.9496 300.6871 -116.1872 -83.0522 563233.7350 -1.8849 -1.8921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2060000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2060000 WRITING COORDINATES TO RESTART FILE AT STEP 2060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5424.26 LDB: ============== END OF LOAD BALANCING =============== 5424.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5424.26 LDB: ============= START OF LOAD BALANCING ============== 5424.52 LDB: Largest compute 5797 load 0.024339 is 20.2% of average load 0.120212 LDB: Average compute 0.001356 is 1.1% of average load 0.120212 LDB: TIME 5424.53 LOAD: AVG 0.120212 MAX 0.168993 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.961 MB LDB: TIME 5424.53 LOAD: AVG 0.120212 MAX 0.168993 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 5424.53 LOAD: AVG 0.120212 MAX 0.168993 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5424.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5424.53 PRESSURE: 2061000 -97.847 20.149 -103.201 20.1495 -263.443 -28.9069 -103.201 -28.9082 -30.4881 GPRESSURE: 2061000 -92.6512 73.9432 -152.395 -37.3476 -230.59 -52.8399 -47.9961 17.7015 39.4963 PRESSAVG: 2061000 9.96 -20.5115 -25.2731 -20.5115 23.9281 7.29402 -25.2731 7.29397 -24.6856 GPRESSAVG: 2061000 10.3145 -20.6053 -25.3914 -20.3122 23.5883 7.07186 -25.0137 7.28862 -24.6131 TIMING: 2061000 CPU: 5422.72, 0.00262043/step Wall: 5422.72, 0.00262043/step, 5.77877 hours remaining, 212.308594 MB of memory in use. ENERGY: 2061000 623.2583 1896.7791 1836.6882 118.3027 -213173.5510 18041.7330 0.0000 0.0000 34545.7283 -156111.0615 299.0650 -190656.7898 -156013.4606 299.8899 -130.5928 -94.5816 561971.3673 3.0675 3.0965 PRESSURE: 2062000 -247.139 -126.992 -42.4997 -126.99 -222.452 124.945 -42.4995 124.945 -103.547 GPRESSURE: 2062000 -169.019 -66.8152 19.0033 -90.998 -227.028 187.593 -75.4221 99.4603 -77.1383 PRESSAVG: 2062000 -2.64137 -4.5063 -9.96386 -4.50627 -20.8909 28.2581 -9.96384 28.258 20.9615 GPRESSAVG: 2062000 -2.67037 -4.17722 -9.5255 -4.52869 -20.6835 28.3686 -10.0194 27.8838 20.7609 TIMING: 2062000 CPU: 5425.32, 0.00259494/step Wall: 5425.32, 0.00259494/step, 5.72183 hours remaining, 212.507812 MB of memory in use. ENERGY: 2062000 622.1897 1899.0320 1846.5651 110.8431 -212772.2215 17890.9283 0.0000 0.0000 34445.4253 -155957.2380 298.1967 -190402.6633 -155860.0182 298.0698 -191.0458 -157.7282 563924.7538 -0.8569 -0.8643 PRESSURE: 2063000 -6.27179 -50.3484 51.1985 -50.3499 8.87435 198.539 51.1989 198.539 -317.352 GPRESSURE: 2063000 63.8021 -85.4799 37.5757 -34.9608 50.3123 164.3 76.8274 270.268 -324.552 PRESSAVG: 2063000 41.9701 12.3023 37.3647 12.3023 -9.23765 23.9397 37.3647 23.9397 -27.2066 GPRESSAVG: 2063000 41.8577 12.4423 36.9067 12.1979 -9.57657 24.0015 37.0503 24.0772 -26.9644 TIMING: 2063000 CPU: 5427.91, 0.00258616/step Wall: 5427.91, 0.00258616/step, 5.70177 hours remaining, 212.507812 MB of memory in use. ENERGY: 2063000 638.3248 1841.7182 1839.4603 108.5061 -212994.3618 17972.8108 0.0000 0.0000 34399.0239 -156194.5178 297.7950 -190593.5417 -156100.7678 298.1197 -104.9166 -70.1458 562182.5447 1.8420 1.7723 PRESSURE: 2064000 119.207 -89.0262 4.42574 -89.0271 -84.5857 -81.9166 4.42652 -81.9173 -317.886 GPRESSURE: 2064000 125.687 -117.146 39.5055 0.495827 -44.3653 -98.2481 0.808782 -122.281 -261.944 PRESSAVG: 2064000 35.4558 11.5875 -39.8321 11.5875 -10.9148 -3.95679 -39.832 -3.95676 -23.1741 GPRESSAVG: 2064000 35.7259 11.1551 -39.5873 11.9866 -11.1779 -3.79903 -39.7836 -4.01477 -23.3405 TIMING: 2064000 CPU: 5430.49, 0.0025879/step Wall: 5430.49, 0.0025879/step, 5.70489 hours remaining, 212.507812 MB of memory in use. ENERGY: 2064000 647.4676 1848.2937 1856.8662 99.3286 -212991.9139 18108.9056 0.0000 0.0000 34490.7423 -155940.3098 298.5890 -190431.0521 -155851.2662 298.0110 -94.4215 -60.2077 561842.3739 0.4556 0.4025 LDB: ============= START OF LOAD BALANCING ============== 5434.63 LDB: ============== END OF LOAD BALANCING =============== 5434.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5434.64 LDB: ============= START OF LOAD BALANCING ============== 5434.9 LDB: Largest compute 5797 load 0.024132 is 20.1% of average load 0.120200 LDB: Average compute 0.001357 is 1.1% of average load 0.120200 LDB: TIME 5434.9 LOAD: AVG 0.1202 MAX 0.170917 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 5434.9 LOAD: AVG 0.1202 MAX 0.170917 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: TIME 5434.9 LOAD: AVG 0.1202 MAX 0.170917 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: ============== END OF LOAD BALANCING =============== 5434.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5434.91 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2065000 WRITING COORDINATES TO RESTART FILE AT STEP 2065000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2065000 0.79798 -42.0755 10.3745 -42.0752 -19.9362 50.8053 10.3751 50.8067 206.527 GPRESSURE: 2065000 38.2266 -36.8419 12.3213 13.0172 17.9785 81.036 -23.3913 85.7601 233.803 PRESSAVG: 2065000 -14.2217 -5.01015 -33.5533 -5.01018 6.28523 13.8896 -33.5532 13.8896 6.8196 GPRESSAVG: 2065000 -14.5568 -4.30582 -33.4743 -5.75916 6.52477 13.9236 -33.5891 13.6264 6.90978 TIMING: 2065000 CPU: 5433.37, 0.00287494/step Wall: 5433.37, 0.00287494/step, 6.33684 hours remaining, 210.582031 MB of memory in use. ENERGY: 2065000 610.5933 1861.2916 1855.7934 101.0972 -212959.9255 18234.5497 0.0000 0.0000 34412.6906 -155883.9096 297.9133 -190296.6003 -155791.1797 299.0912 62.4628 96.6695 562332.2673 -0.3723 -0.3741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2065000 WRITING VELOCITIES TO RESTART FILE AT STEP 2065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2066000 143.187 79.3737 169.302 79.3719 -268.604 33.9167 169.301 33.9157 109.66 GPRESSURE: 2066000 136.702 46.0804 169.898 39.9908 -165.005 67.1438 213.94 -15.801 125.792 PRESSAVG: 2066000 7.34965 -0.448769 16.4748 -0.448739 -20.6595 43.9842 16.4748 43.9841 -2.60162 GPRESSAVG: 2066000 7.23418 -0.851341 16.5593 -0.299916 -20.4215 44.3096 16.5527 43.6178 -2.73199 TIMING: 2066000 CPU: 5436.17, 0.0028059/step Wall: 5436.17, 0.0028059/step, 6.18389 hours remaining, 210.582031 MB of memory in use. ENERGY: 2066000 641.5918 1887.4100 1820.8549 110.3314 -212979.5067 18309.0977 0.0000 0.0000 34325.2822 -155884.9386 297.1566 -190210.2209 -155797.3622 298.7228 -5.2525 32.4963 562731.7768 -5.3038 -5.3065 PRESSURE: 2067000 -137.245 66.5532 111.132 66.5539 91.4182 -152.873 111.132 -152.874 253.949 GPRESSURE: 2067000 -110.538 84.5793 73.2818 48.3311 176.465 -129.243 160.99 -140.572 248.74 PRESSAVG: 2067000 -4.39528 -16.6137 31.4741 -16.6137 -6.31063 -16.7895 31.474 -16.7895 16.591 GPRESSAVG: 2067000 -4.43839 -16.6645 31.4667 -16.6338 -6.58505 -17.1405 30.6043 -16.4482 16.844 TIMING: 2067000 CPU: 5438.77, 0.00259422/step Wall: 5438.77, 0.00259422/step, 5.71665 hours remaining, 210.582031 MB of memory in use. ENERGY: 2067000 596.2290 1917.2875 1827.2286 107.6156 -213074.9145 18208.4699 0.0000 0.0000 34298.9646 -156119.1194 296.9288 -190418.0840 -156019.3532 298.5691 69.3741 104.8889 562334.4979 1.9617 1.9402 PRESSURE: 2068000 204.995 59.011 34.9834 59.0098 287.677 -138.053 34.9837 -138.053 13.6323 GPRESSURE: 2068000 260.109 92.2625 11.5651 0.125597 268.663 -97.3799 -22.6297 -104.64 76.8802 PRESSAVG: 2068000 -2.04529 -16.1254 -11.4515 -16.1253 -0.0312721 -17.4042 -11.4515 -17.4042 6.21768 GPRESSAVG: 2068000 -1.88446 -15.9376 -11.1913 -16.3393 -0.178272 -17.8421 -10.7901 -17.5927 5.97538 TIMING: 2068000 CPU: 5441.36, 0.0025956/step Wall: 5441.36, 0.0025956/step, 5.71898 hours remaining, 210.582031 MB of memory in use. ENERGY: 2068000 648.4784 1925.0291 1849.7823 109.2825 -213416.7743 18471.9772 0.0000 0.0000 34421.2268 -155990.9980 297.9872 -190412.2248 -155907.5199 298.4903 168.7680 201.8840 561642.9586 1.3804 1.3042 LDB: ============= START OF LOAD BALANCING ============== 5445.51 LDB: ============== END OF LOAD BALANCING =============== 5445.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5445.51 LDB: ============= START OF LOAD BALANCING ============== 5445.77 LDB: Largest compute 5796 load 0.023699 is 19.7% of average load 0.120226 LDB: Average compute 0.001354 is 1.1% of average load 0.120226 LDB: TIME 5445.78 LOAD: AVG 0.120226 MAX 0.169524 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 5445.78 LOAD: AVG 0.120226 MAX 0.169524 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 5445.78 LOAD: AVG 0.120226 MAX 0.169524 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5445.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5445.78 PRESSURE: 2069000 -333.862 -76.1439 -56.4715 -76.1438 -207.311 -113.003 -56.4721 -113.004 -74.0417 GPRESSURE: 2069000 -231.073 -17.8678 -23.4168 -143.391 -240.88 -161.085 -18.8185 -91.3202 -22.1532 PRESSAVG: 2069000 -11.3693 -24.3016 6.46616 -24.3016 18.0353 -7.3386 6.46619 -7.33868 14.2147 GPRESSAVG: 2069000 -11.4062 -24.0796 5.99536 -24.3758 17.997 -6.64641 6.72793 -7.17196 14.3032 TIMING: 2069000 CPU: 5443.97, 0.00260736/step Wall: 5443.97, 0.00260736/step, 5.74416 hours remaining, 213.113281 MB of memory in use. ENERGY: 2069000 635.3719 1907.4895 1855.7848 100.1207 -212823.5168 17969.3983 0.0000 0.0000 34517.1911 -155838.1605 298.8180 -190355.3516 -155746.1831 298.5220 -205.0715 -164.7021 562194.1249 6.9602 6.9647 PRESSURE: 2070000 29.1328 17.1259 68.8246 17.126 -60.2169 -363.664 68.8242 -363.663 -36.6378 GPRESSURE: 2070000 75.8027 76.5231 50.895 17.5608 -14.6131 -423.67 10.8544 -328.437 -11.7068 PRESSAVG: 2070000 -12.2862 -33.9081 9.04669 -33.9082 -9.011 -36.1934 9.04668 -36.1933 0.431676 GPRESSAVG: 2070000 -12.316 -33.8171 9.48541 -34.5744 -8.83058 -36.6909 8.56629 -35.9381 0.25598 TIMING: 2070000 CPU: 5446.56, 0.00258838/step Wall: 5446.56, 0.00258838/step, 5.70163 hours remaining, 213.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070000 598.6898 1853.0382 1835.6562 110.7614 -212618.5122 17945.9622 0.0000 0.0000 34436.7828 -155837.6216 298.1219 -190274.4044 -155746.1931 299.2354 -22.5740 16.4943 561383.3321 -6.9552 -6.9635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2070000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2070000 WRITING COORDINATES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2071000 -430.639 -24.9886 -126.005 -24.9889 -147.416 -206.558 -126.004 -206.559 -34.9767 GPRESSURE: 2071000 -419.217 19.6648 -188.159 -23.5311 -86.4865 -264.62 -52.1194 -188.544 -9.50036 PRESSAVG: 2071000 19.7729 5.13914 -11.8922 5.13914 2.99049 -15.1716 -11.8922 -15.1715 12.6028 GPRESSAVG: 2071000 19.7078 4.85872 -12.1037 5.75249 3.05112 -14.64 -11.8146 -15.5029 12.5184 TIMING: 2071000 CPU: 5449.22, 0.00265831/step Wall: 5449.22, 0.00265831/step, 5.85493 hours remaining, 213.113281 MB of memory in use. ENERGY: 2071000 616.8278 1871.0969 1852.3344 115.1203 -212792.0590 17849.3294 0.0000 0.0000 34353.2739 -156134.0764 297.3989 -190487.3502 -156031.4610 298.2377 -204.3437 -171.7345 561855.8468 11.7888 11.7591 PRESSURE: 2072000 -137.659 68.8361 104.136 68.8366 -104.387 55.5769 104.136 55.5771 -165.389 GPRESSURE: 2072000 -136.627 81.3224 128.265 69.3774 -65.9973 -74.5705 78.4989 120.662 -95.2366 PRESSAVG: 2072000 7.98325 8.97221 -10.7037 8.97221 -5.89815 4.80238 -10.7037 4.80238 1.83051 GPRESSAVG: 2072000 7.71547 9.2194 -10.5874 8.66595 -5.63084 4.26438 -10.3439 5.26653 1.98851 TIMING: 2072000 CPU: 5451.81, 0.00259338/step Wall: 5451.81, 0.00259337/step, 5.71119 hours remaining, 213.113281 MB of memory in use. ENERGY: 2072000 599.6245 1907.8877 1871.7083 111.4168 -212634.0823 17871.7702 0.0000 0.0000 34276.3515 -155995.3234 296.7330 -190271.6749 -155902.9838 298.2319 -135.8115 -99.2869 563182.9373 1.3052 1.3577 LDB: ============= START OF LOAD BALANCING ============== 5455.95 LDB: ============== END OF LOAD BALANCING =============== 5455.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5455.96 LDB: ============= START OF LOAD BALANCING ============== 5456.22 LDB: Largest compute 5796 load 0.023590 is 19.6% of average load 0.120253 LDB: Average compute 0.001360 is 1.1% of average load 0.120253 LDB: TIME 5456.22 LOAD: AVG 0.120253 MAX 0.169955 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.762 MB LDB: TIME 5456.22 LOAD: AVG 0.120253 MAX 0.169955 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.762 MB LDB: TIME 5456.22 LOAD: AVG 0.120253 MAX 0.169955 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5456.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5456.23 PRESSURE: 2073000 61.518 18.2395 -33.912 18.2392 -175.2 -40.5066 -33.9121 -40.5072 -147.023 GPRESSURE: 2073000 94.9799 87.0572 -14.5002 -19.0515 -121.092 10.5453 -97.0442 -113.52 -136.979 PRESSAVG: 2073000 17.8189 0.23605 -3.34971 0.236015 -29.6026 -8.18158 -3.34967 -8.18161 23.6184 GPRESSAVG: 2073000 17.9454 -0.294812 -3.73809 0.559405 -29.6426 -8.24464 -3.29034 -8.59436 23.5594 TIMING: 2073000 CPU: 5454.42, 0.00260786/step Wall: 5454.42, 0.00260786/step, 5.74236 hours remaining, 212.621094 MB of memory in use. ENERGY: 2073000 607.0930 1862.9371 1845.5989 95.3271 -213243.2845 18175.8398 0.0000 0.0000 34463.1447 -156193.3441 298.3501 -190656.4888 -156095.0146 297.7489 -86.9016 -54.3639 560725.3719 3.9449 3.9541 PRESSURE: 2074000 -77.9067 -54.4326 -76.8842 -54.4348 -236.363 -174.785 -76.8841 -174.785 -309.602 GPRESSURE: 2074000 -44.7874 -83.3267 -12.0424 -110.484 -218.75 -168.672 -97.5343 -173.189 -257.552 PRESSAVG: 2074000 26.5025 13.8679 9.42694 13.8679 2.10069 5.6922 9.42691 5.69222 -13.0504 GPRESSAVG: 2074000 26.9079 14.5362 9.99868 13.6783 1.84677 5.74927 9.04734 6.0134 -13.0755 TIMING: 2074000 CPU: 5457.01, 0.00259014/step Wall: 5457.01, 0.00259014/step, 5.70263 hours remaining, 212.621094 MB of memory in use. ENERGY: 2074000 653.3645 1845.2984 1849.7570 111.5064 -212724.0562 17752.1814 0.0000 0.0000 34427.3455 -156084.6030 298.0402 -190511.9485 -155983.9710 297.6760 -207.9573 -173.6962 562535.7774 5.1843 5.2264 PRESSURE: 2075000 -46.077 93.9814 -59.5261 93.981 118.987 -67.721 -59.5262 -67.7209 96.0345 GPRESSURE: 2075000 12.2414 118.218 -35.6846 130.946 97.4712 -121.895 -151.236 -135.975 147.552 PRESSAVG: 2075000 -22.2752 4.29348 -10.3887 4.29349 3.90612 4.09456 -10.3887 4.09457 6.74121 GPRESSAVG: 2075000 -22.4545 3.95101 -10.3386 4.70607 3.93715 4.15766 -10.0042 3.75584 6.79094 TIMING: 2075000 CPU: 5459.6, 0.00258977/step Wall: 5459.6, 0.00258977/step, 5.70109 hours remaining, 212.625000 MB of memory in use. ENERGY: 2075000 638.9271 1868.9333 1822.9384 106.7871 -213513.7061 18302.9528 0.0000 0.0000 34682.6915 -156090.4758 300.2507 -190773.1673 -155993.2289 298.1014 56.3148 85.7548 560429.7664 -3.8760 -3.9088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2075000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2075000 WRITING COORDINATES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2076000 85.1053 -6.71055 -28.288 -6.70981 128.347 105.322 -28.2887 105.321 -154.134 GPRESSURE: 2076000 140.986 -17.0059 -6.00383 15.3282 121.927 82.6039 -29.3806 149.901 -91.7667 PRESSAVG: 2076000 0.491039 -24.0123 -4.61494 -24.0123 -9.31353 -28.6759 -4.61494 -28.6759 6.99166 GPRESSAVG: 2076000 0.352758 -23.9911 -4.48751 -24.0286 -9.12214 -28.7302 -4.91814 -28.7508 7.06453 TIMING: 2076000 CPU: 5462.21, 0.00260942/step Wall: 5462.21, 0.00260942/step, 5.74363 hours remaining, 212.625000 MB of memory in use. ENERGY: 2076000 636.2871 1899.8468 1856.2093 113.6564 -213004.4993 18208.3538 0.0000 0.0000 34444.1095 -155846.0364 298.1853 -190290.1459 -155755.9617 298.5078 19.7725 57.0488 561450.7635 -0.6103 -0.5683 LDB: ============= START OF LOAD BALANCING ============== 5466.35 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5466.35 LDB: =============== DONE WITH MIGRATION ================ 5466.35 LDB: ============= START OF LOAD BALANCING ============== 5466.61 LDB: Largest compute 5796 load 0.024740 is 20.6% of average load 0.120289 LDB: Average compute 0.001353 is 1.1% of average load 0.120289 LDB: TIME 5466.62 LOAD: AVG 0.120289 MAX 0.174129 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.52 MB LDB: TIME 5466.62 LOAD: AVG 0.120289 MAX 0.174129 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.723 MB LDB: TIME 5466.62 LOAD: AVG 0.120289 MAX 0.174129 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5466.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5466.62 PRESSURE: 2077000 139.63 -127.412 3.0202 -127.413 -94.0337 4.95402 3.02011 4.95386 -211.827 GPRESSURE: 2077000 119.509 -143.8 -3.22552 -86.2301 -116.478 1.76986 -5.39939 72.5422 -71.9465 PRESSAVG: 2077000 -14.8833 -4.22535 13.9965 -4.22537 -12.2066 7.30617 13.9965 7.30618 29.1894 GPRESSAVG: 2077000 -14.9687 -3.64554 14.094 -4.66959 -12.3334 7.91364 13.6313 7.10434 29.3468 TIMING: 2077000 CPU: 5464.82, 0.00260771/step Wall: 5464.82, 0.00260771/step, 5.73913 hours remaining, 212.031250 MB of memory in use. ENERGY: 2077000 658.4251 1886.8327 1847.3850 119.7917 -213136.8286 18238.2082 0.0000 0.0000 34521.9054 -155864.2805 298.8588 -190386.1858 -155770.2598 298.5569 -55.4103 -22.9716 561960.2806 0.6998 0.6816 PRESSURE: 2078000 34.425 71.206 55.4856 71.207 34.4148 13.5992 55.4866 13.5974 116 GPRESSURE: 2078000 73.1715 104.599 28.157 52.0257 25.5758 38.0463 16.1763 -67.9627 181.936 PRESSAVG: 2078000 9.85575 9.89895 28.6545 9.89895 -23.0384 -43.2536 28.6544 -43.2537 0.858436 GPRESSAVG: 2078000 9.81319 9.38087 28.2633 10.5594 -22.9736 -43.8073 29.2756 -43.2644 0.868603 TIMING: 2078000 CPU: 5467.4, 0.00258639/step Wall: 5467.4, 0.00258639/step, 5.69151 hours remaining, 212.101562 MB of memory in use. ENERGY: 2078000 633.5524 1886.9872 1840.9204 108.0842 -213282.3022 18280.2087 0.0000 0.0000 34684.0567 -155848.4926 300.2625 -190532.5494 -155759.9590 298.1557 61.6132 93.5612 561794.9367 -4.1081 -4.0973 PRESSURE: 2079000 -115.883 -116.627 116.898 -116.628 -170.414 158.277 116.899 158.276 151.74 GPRESSURE: 2079000 -89.6498 -91.161 76.0161 -33.9089 -97.409 91.2387 157.233 127.949 148.215 PRESSAVG: 2079000 -2.31877 7.39493 -5.43587 7.39493 33.0352 7.30324 -5.4359 7.30329 -8.25805 GPRESSAVG: 2079000 -2.02914 7.17741 -5.43411 7.61564 33.1104 7.42063 -5.9538 7.46529 -8.61329 TIMING: 2079000 CPU: 5469.99, 0.00258295/step Wall: 5469.99, 0.00258295/step, 5.68321 hours remaining, 212.359375 MB of memory in use. ENERGY: 2079000 622.1492 1914.3007 1862.0085 102.5390 -212611.3853 18078.4933 0.0000 0.0000 34623.9699 -155407.9247 299.7424 -190031.8946 -155321.0458 299.6364 -44.8520 -12.9480 561053.8567 7.4861 7.4893 PRESSURE: 2080000 138.755 29.6731 50.8454 29.6739 -142.915 63.1028 50.8451 63.1036 59.8946 GPRESSURE: 2080000 167.282 32.9137 2.07407 113.326 -75.7664 1.44911 26.6606 54.0165 73.5814 PRESSAVG: 2080000 -21.6228 16 -9.15316 16 5.88723 5.03182 -9.15318 5.03181 4.20134 GPRESSAVG: 2080000 -21.8671 16.0592 -9.26983 15.4946 6.25638 5.2493 -9.03179 5.22677 4.2711 TIMING: 2080000 CPU: 5472.58, 0.00259193/step Wall: 5472.58, 0.00259193/step, 5.70224 hours remaining, 212.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080000 644.1616 1884.3599 1891.7549 117.3010 -212646.7901 18304.5274 0.0000 0.0000 34512.1434 -155292.5419 298.7743 -189804.6853 -155196.4651 300.0105 18.5782 55.0323 563098.2365 -3.8447 -3.7799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2080000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2080000 WRITING COORDINATES TO RESTART FILE AT STEP 2080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5476.81 LDB: ============== END OF LOAD BALANCING =============== 5476.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5476.82 LDB: ============= START OF LOAD BALANCING ============== 5477.08 LDB: Largest compute 5795 load 0.024165 is 20.1% of average load 0.120210 LDB: Average compute 0.001355 is 1.1% of average load 0.120210 LDB: TIME 5477.08 LOAD: AVG 0.12021 MAX 0.171987 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.039 MB LDB: TIME 5477.08 LOAD: AVG 0.12021 MAX 0.171987 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.242 MB LDB: TIME 5477.08 LOAD: AVG 0.12021 MAX 0.171987 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5477.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5477.09 PRESSURE: 2081000 27.3613 21.7403 -92.8764 21.7415 -55.5029 146.554 -92.8768 146.553 -160.174 GPRESSURE: 2081000 -1.74409 -30.1024 -107.045 -37.3607 6.76392 79.7303 23.1473 180.287 -95.8621 PRESSAVG: 2081000 18.959 27.2837 2.24962 27.2837 17.7528 19.1858 2.24964 19.1858 -40.2553 GPRESSAVG: 2081000 19.2046 27.2459 1.86694 27.334 17.6526 19.2273 2.32949 18.7551 -40.4218 TIMING: 2081000 CPU: 5475.28, 0.00270114/step Wall: 5475.28, 0.00270114/step, 5.94175 hours remaining, 212.093750 MB of memory in use. ENERGY: 2081000 635.1429 1896.5008 1838.0346 109.8522 -212563.7420 18065.4859 0.0000 0.0000 34631.5511 -155387.1746 299.8080 -190018.7257 -155292.0052 300.3328 -62.7718 -30.2807 562649.6838 -1.1811 -1.1882 PRESSURE: 2082000 -195.754 168.166 -99.6429 168.165 -168.504 -19.4777 -99.6428 -19.4757 -49.2155 GPRESSURE: 2082000 -162.39 175.977 -156.675 171.206 -81.2524 -112.51 -52.5407 45.7117 -70.9022 PRESSAVG: 2082000 27.0766 -38.1788 -13.6957 -38.1788 -19.5136 -1.8119 -13.6957 -1.8119 -19.6825 GPRESSAVG: 2082000 27.0198 -38.5019 -13.3384 -38.2204 -19.6264 -1.75966 -13.9183 -1.5789 -19.6192 TIMING: 2082000 CPU: 5477.88, 0.00259651/step Wall: 5477.88, 0.00259651/step, 5.71089 hours remaining, 212.093750 MB of memory in use. ENERGY: 2082000 658.5340 1848.9959 1860.8866 106.6533 -212709.8397 17975.8746 0.0000 0.0000 34544.6721 -155714.2233 299.0559 -190258.8954 -155614.2999 299.7468 -137.8245 -104.8483 562701.3508 -4.0399 -4.0753 PRESSURE: 2083000 -193.958 97.2871 102.408 97.2887 -0.50292 -59.3972 102.407 -59.3957 -356.57 GPRESSURE: 2083000 -171.214 51.5407 123.222 88.1288 39.4022 -43.67 16.2172 -85.4558 -320.455 PRESSAVG: 2083000 -19.2949 1.19674 -15.8352 1.19673 11.2524 7.99241 -15.8352 7.99239 -5.87793 GPRESSAVG: 2083000 -19.436 1.29239 -16.0827 1.75613 11.2543 8.14321 -15.7299 7.47867 -5.80523 TIMING: 2083000 CPU: 5480.47, 0.00259648/step Wall: 5480.47, 0.00259648/step, 5.7101 hours remaining, 212.093750 MB of memory in use. ENERGY: 2083000 630.4232 1883.2953 1866.6593 102.4830 -212537.5646 17879.3898 0.0000 0.0000 34211.0933 -155964.2207 296.1681 -190175.3140 -155868.9222 298.4620 -183.6773 -150.7558 562778.3091 -4.6401 -4.6623 PRESSURE: 2084000 -313.224 197.132 -93.3888 197.132 -160.278 -74.6339 -93.3879 -74.6336 -80.9844 GPRESSURE: 2084000 -258.204 120.678 -116.324 183.508 -137.708 -96.0087 0.393944 -96.7147 -68.2549 PRESSAVG: 2084000 -45.5874 18.2579 19.9659 18.2579 2.19486 -25.8298 19.966 -25.8298 34.13 GPRESSAVG: 2084000 -45.362 18.4814 20.4073 17.9786 2.00358 -26.0474 20.1582 -25.3758 34.105 TIMING: 2084000 CPU: 5483.06, 0.0025925/step Wall: 5483.06, 0.0025925/step, 5.70062 hours remaining, 212.093750 MB of memory in use. ENERGY: 2084000 644.3906 1859.5676 1848.0375 110.3253 -213112.7364 18056.6021 0.0000 0.0000 34618.3411 -155975.4722 299.6936 -190593.8133 -155883.8445 297.9800 -184.8290 -154.7225 562190.3327 -3.0875 -3.0845 LDB: ============= START OF LOAD BALANCING ============== 5487.2 LDB: ============== END OF LOAD BALANCING =============== 5487.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5487.21 LDB: ============= START OF LOAD BALANCING ============== 5487.47 LDB: Largest compute 5796 load 0.023872 is 19.9% of average load 0.120257 LDB: Average compute 0.001356 is 1.1% of average load 0.120257 LDB: TIME 5487.47 LOAD: AVG 0.120257 MAX 0.170286 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 5487.47 LOAD: AVG 0.120257 MAX 0.170286 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: TIME 5487.47 LOAD: AVG 0.120257 MAX 0.170286 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5487.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5487.48 PRESSURE: 2085000 127.455 -72.8926 62.7975 -72.8935 130.31 -19.3022 62.7972 -19.3022 64.3045 GPRESSURE: 2085000 212.278 -142.021 17.2616 -63.8301 100.189 -74.4611 61.1556 5.21203 115.958 PRESSAVG: 2085000 -43.5838 -1.40402 -9.60036 -1.40398 11.9574 -20.7613 -9.60037 -20.7613 49.5958 GPRESSAVG: 2085000 -43.3982 -1.5339 -9.92977 -1.40696 11.9912 -20.6416 -9.82228 -20.9519 49.4506 TIMING: 2085000 CPU: 5485.67, 0.00260424/step Wall: 5485.67, 0.00260424/step, 5.72571 hours remaining, 212.804688 MB of memory in use. ENERGY: 2085000 637.0500 1912.2416 1819.3123 107.6267 -213221.1797 18413.3822 0.0000 0.0000 34723.9218 -155607.6451 300.6077 -190331.5669 -155512.0250 299.0916 107.3563 142.8084 561572.2670 5.9898 6.0145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2085000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2085000 WRITING COORDINATES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2086000 -129.32 104.833 -108.077 104.831 -182.467 -177.848 -108.076 -177.848 -82.2838 GPRESSURE: 2086000 -110.237 162.846 -81.9116 62.5222 -97.7332 -205.459 -106.496 -153.73 -88.7301 PRESSAVG: 2086000 -4.09378 21.0721 10.6878 21.0721 22.0582 -23.7449 10.6878 -23.7449 -25.1882 GPRESSAVG: 2086000 -4.41958 21.4549 10.8896 21.0627 22.1583 -23.6446 10.7596 -23.6005 -24.9276 TIMING: 2086000 CPU: 5488.29, 0.00261922/step Wall: 5488.29, 0.00261922/step, 5.75792 hours remaining, 212.875000 MB of memory in use. ENERGY: 2086000 644.1642 1897.7094 1827.6722 111.1517 -212626.9720 18011.5439 0.0000 0.0000 34754.4807 -155380.2499 300.8722 -190134.7306 -155288.0049 299.7346 -131.3572 -98.9001 561964.5201 -2.4079 -2.3963 PRESSURE: 2087000 -208.52 19.5656 -28.6909 19.5663 -69.9522 -4.40903 -28.691 -4.40864 -25.8772 GPRESSURE: 2087000 -241.854 -17.9333 -88.2507 41.8589 51.3502 -2.73462 -13.8762 -65.3304 -9.14088 PRESSAVG: 2087000 -34.5251 31.2771 -5.22692 31.2771 7.15015 13.2698 -5.22695 13.2698 12.4397 GPRESSAVG: 2087000 -34.4376 31.0168 -5.07912 30.9285 7.46949 12.9725 -5.65707 13.0104 12.3778 TIMING: 2087000 CPU: 5490.88, 0.00258819/step Wall: 5490.88, 0.00258819/step, 5.68898 hours remaining, 212.875000 MB of memory in use. ENERGY: 2087000 638.6435 1870.6482 1842.5151 109.4151 -212740.4723 18167.1031 0.0000 0.0000 34657.9448 -155454.2025 300.0365 -190112.1473 -155366.8932 300.2862 -101.4497 -66.5483 562521.8375 -4.9784 -4.8634 PRESSURE: 2088000 -24.9679 35.1541 -15.0306 35.1534 8.50735 -26.3153 -15.0304 -26.3164 -45.3534 GPRESSURE: 2088000 4.70713 -0.72281 -80.5492 -30.1505 65.7977 -36.9319 -7.63211 -97.6194 -49.9174 PRESSAVG: 2088000 6.52126 24.5675 6.20058 24.5675 7.98583 -7.38567 6.2006 -7.38572 -3.48691 GPRESSAVG: 2088000 6.25829 23.7823 6.06157 25.2143 7.71068 -7.3402 6.4376 -7.61831 -3.22971 TIMING: 2088000 CPU: 5493.47, 0.00259049/step Wall: 5493.47, 0.00259049/step, 5.69332 hours remaining, 212.875000 MB of memory in use. ENERGY: 2088000 610.9971 1950.4192 1824.3596 112.9580 -212678.3925 18220.6725 0.0000 0.0000 34548.3279 -155410.6582 299.0875 -189958.9860 -155316.3011 300.1076 -20.6047 6.8625 562480.0590 3.6734 3.5798 LDB: ============= START OF LOAD BALANCING ============== 5497.61 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5497.61 LDB: =============== DONE WITH MIGRATION ================ 5497.61 LDB: ============= START OF LOAD BALANCING ============== 5497.87 LDB: Largest compute 5796 load 0.024187 is 20.1% of average load 0.120275 LDB: Average compute 0.001357 is 1.1% of average load 0.120275 LDB: TIME 5497.87 LOAD: AVG 0.120275 MAX 0.166614 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.008 MB LDB: TIME 5497.87 LOAD: AVG 0.120275 MAX 0.166614 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.152 MB LDB: TIME 5497.87 LOAD: AVG 0.120275 MAX 0.166614 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.152 MB LDB: ============== END OF LOAD BALANCING =============== 5497.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5497.88 PRESSURE: 2089000 -59.9603 73.6583 2.98258 73.6575 86.4611 171.232 2.98257 171.232 -350.265 GPRESSURE: 2089000 -112.852 59.9194 -74.7833 184.519 181.664 115.772 -6.18168 129.401 -288.403 PRESSAVG: 2089000 8.49192 -0.0226435 7.76439 -0.0226333 13.1116 15.2573 7.76439 15.2573 -9.60005 GPRESSAVG: 2089000 8.70989 0.494888 7.39572 0.243401 13.1506 15.1294 7.92621 15.4676 -9.94104 TIMING: 2089000 CPU: 5496.07, 0.00260109/step Wall: 5496.07, 0.00260109/step, 5.7159 hours remaining, 211.320312 MB of memory in use. ENERGY: 2089000 641.2204 1875.4766 1848.9297 114.9584 -212743.8480 17910.6869 0.0000 0.0000 34538.7443 -155813.8318 299.0046 -190352.5761 -155714.0146 299.7040 -107.9213 -73.1966 560810.9238 4.0012 3.9731 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2090000 WRITING COORDINATES TO RESTART FILE AT STEP 2090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2090000 -43.0711 -18.5925 -61.2115 -18.5925 46.4551 134.519 -61.2116 134.519 -142.147 GPRESSURE: 2090000 -16.2646 -30.2445 -51.0372 -6.17342 60.8342 29.4047 8.28897 164.604 -74.1746 PRESSAVG: 2090000 -12.3929 14.445 12.4535 14.445 6.96816 -22.2884 12.4536 -22.2884 0.587156 GPRESSAVG: 2090000 -12.3907 14.3116 13.1411 13.7303 6.6949 -21.6342 11.8995 -22.5239 0.653266 TIMING: 2090000 CPU: 5499.5, 0.00343103/step Wall: 5499.5, 0.00343103/step, 7.53873 hours remaining, 211.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090000 681.2082 1860.7288 1837.3063 101.8305 -212966.2849 18269.0324 0.0000 0.0000 34395.2902 -155820.8884 297.7627 -190216.1786 -155725.5348 299.1362 -46.2543 -9.8683 563065.0507 -1.6125 -1.6808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2090000 PRESSURE: 2091000 79.1584 -139.262 -34.6831 -139.262 37.6329 -72.4426 -34.683 -72.4405 -80.6506 GPRESSURE: 2091000 94.0448 -67.7445 22.537 -177.953 100.005 -66.0762 -93.7308 -27.3608 -57.923 PRESSAVG: 2091000 -6.45407 -9.72323 -6.40223 -9.72321 19.6771 8.16229 -6.4022 8.16237 8.29881 GPRESSAVG: 2091000 -6.38343 -9.58363 -6.64683 -9.06503 19.8887 7.71425 -6.25558 8.25471 8.29073 TIMING: 2091000 CPU: 5502.14, 0.00264407/step Wall: 5502.14, 0.00264407/step, 5.80888 hours remaining, 211.523438 MB of memory in use. ENERGY: 2091000 614.3891 1910.5839 1819.4872 119.0725 -212709.7579 18025.2570 0.0000 0.0000 34537.3635 -155683.6047 298.9926 -190220.9682 -155588.7021 299.0789 12.0469 45.3757 560941.7399 7.1739 7.2653 PRESSURE: 2092000 265.024 56.6456 91.4303 56.6461 99.6741 -95.1808 91.4298 -95.1803 -243.172 GPRESSURE: 2092000 290.863 -5.54362 144.387 90.0438 104.608 -106.83 50.8903 -78.6168 -174.01 PRESSAVG: 2092000 -13.2677 -23.8102 -6.75113 -23.8102 33.644 -2.47315 -6.75112 -2.47317 -6.63149 GPRESSAVG: 2092000 -13.25 -23.5745 -7.04828 -24.3183 33.6456 -2.10079 -6.87911 -2.894 -6.57127 TIMING: 2092000 CPU: 5504.74, 0.0025963/step Wall: 5504.74, 0.0025963/step, 5.70322 hours remaining, 211.523438 MB of memory in use. ENERGY: 2092000 605.8586 1961.0601 1820.5020 110.5039 -212936.7001 18252.7209 0.0000 0.0000 34437.6569 -155748.3975 298.1294 -190186.0545 -155649.7365 299.6535 40.5090 73.8202 562471.9018 4.5816 4.6081 LDB: ============= START OF LOAD BALANCING ============== 5508.88 LDB: ============== END OF LOAD BALANCING =============== 5508.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5508.88 LDB: ============= START OF LOAD BALANCING ============== 5509.14 LDB: Largest compute 5796 load 0.023215 is 19.3% of average load 0.120300 LDB: Average compute 0.001358 is 1.1% of average load 0.120300 LDB: TIME 5509.14 LOAD: AVG 0.1203 MAX 0.168322 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 5509.14 LOAD: AVG 0.1203 MAX 0.168322 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: TIME 5509.14 LOAD: AVG 0.1203 MAX 0.168322 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: ============== END OF LOAD BALANCING =============== 5509.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5509.15 PRESSURE: 2093000 190.525 -77.0859 158.364 -77.0844 178.645 155.433 158.364 155.433 -9.07488 GPRESSURE: 2093000 238.649 -80.3244 221.886 -28.6391 184.69 120.921 98.2364 107.885 43.6342 PRESSAVG: 2093000 28.4255 -22.6165 5.03954 -22.6164 24.0817 -47.5334 5.03951 -47.5335 -34.1162 GPRESSAVG: 2093000 28.5692 -22.8673 5.29544 -22.1558 23.9277 -47.9979 5.04558 -47.0344 -34.093 TIMING: 2093000 CPU: 5507.34, 0.00260499/step Wall: 5507.34, 0.00260499/step, 5.72157 hours remaining, 211.886719 MB of memory in use. ENERGY: 2093000 660.6677 1884.7465 1868.8777 115.6662 -213368.5310 18388.8380 0.0000 0.0000 34788.8369 -155660.8979 301.1696 -190449.7348 -155567.7053 299.5030 120.0319 155.6576 560755.8138 6.1304 6.1346 PRESSURE: 2094000 -206.444 -108.169 -169.082 -108.168 -266.943 -87.1141 -169.081 -87.1135 -237.477 GPRESSURE: 2094000 -97.3915 -65.5188 -211.963 -74.0866 -240.866 -76.8456 -79.2711 42.7247 -279.547 PRESSAVG: 2094000 26.9031 13.5252 -4.82085 13.5252 -12.966 -19.2141 -4.82087 -19.2141 -3.82489 GPRESSAVG: 2094000 26.8233 13.8626 -5.14621 13.2798 -12.9742 -18.8354 -4.94855 -19.003 -3.79563 TIMING: 2094000 CPU: 5509.94, 0.00259235/step Wall: 5509.94, 0.00259235/step, 5.69308 hours remaining, 212.085938 MB of memory in use. ENERGY: 2094000 649.2566 1903.4078 1862.5577 120.6978 -212797.7781 17832.0446 0.0000 0.0000 34565.7004 -155864.1131 299.2379 -190429.8136 -155777.5155 299.2635 -236.9548 -205.9350 562598.3860 3.3707 3.3512 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2095000 WRITING COORDINATES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2095000 -29.6235 67.8304 68.3228 67.8301 -482.021 -119.898 68.3241 -119.899 14.1245 GPRESSURE: 2095000 -11.9093 41.9895 34.4728 33.3493 -385.35 -48.5969 105.472 -78.1863 1.44589 PRESSAVG: 2095000 56.5027 -4.83995 -21.1552 -4.83992 -42.3184 -16.9834 -21.1552 -16.9834 -7.39218 GPRESSAVG: 2095000 56.4318 -5.06163 -20.8732 -5.01005 -42.5328 -17.1277 -21.1158 -17.0863 -7.34718 TIMING: 2095000 CPU: 5512.57, 0.00263469/step Wall: 5512.57, 0.00263469/step, 5.78535 hours remaining, 212.210938 MB of memory in use. ENERGY: 2095000 640.6718 1883.0328 1829.2835 112.2477 -212951.5210 17962.1099 0.0000 0.0000 34647.3977 -155876.7778 299.9452 -190524.1754 -155786.1523 298.5093 -165.8400 -131.9379 561924.0943 2.2640 2.1839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2095000 WRITING VELOCITIES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2096000 -342.071 -173.8 -63.7375 -173.801 -295.222 -79.8017 -63.7373 -79.8024 -71.9484 GPRESSURE: 2096000 -283.967 -114.665 -44.4419 -171.975 -279.851 -54.9083 -78.7241 -127.541 -39.377 PRESSAVG: 2096000 -10.7166 -2.45224 -10.9405 -2.45227 5.61223 -22.6957 -10.9405 -22.6957 11.66 GPRESSAVG: 2096000 -10.7515 -2.21412 -11.2875 -2.26911 6.0507 -22.4078 -11.0335 -23.0336 11.4343 TIMING: 2096000 CPU: 5515.17, 0.00259696/step Wall: 5515.17, 0.00259696/step, 5.70178 hours remaining, 212.210938 MB of memory in use. ENERGY: 2096000 685.5917 1943.7286 1844.8773 104.6477 -212385.1163 17769.2875 0.0000 0.0000 34314.9508 -155722.0327 297.0672 -190036.9835 -155630.8132 299.3165 -236.4138 -201.0652 562831.7481 2.1852 2.2445 LDB: ============= START OF LOAD BALANCING ============== 5519.31 LDB: ============== END OF LOAD BALANCING =============== 5519.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5519.31 LDB: ============= START OF LOAD BALANCING ============== 5519.57 LDB: Largest compute 5796 load 0.024273 is 20.2% of average load 0.120230 LDB: Average compute 0.001366 is 1.1% of average load 0.120230 LDB: TIME 5519.58 LOAD: AVG 0.12023 MAX 0.166424 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.512 MB LDB: TIME 5519.58 LOAD: AVG 0.12023 MAX 0.166424 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.512 MB LDB: TIME 5519.58 LOAD: AVG 0.12023 MAX 0.166424 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5519.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5519.58 PRESSURE: 2097000 -67.0596 212.008 -62.1152 212.008 -204.874 66.4645 -62.116 66.4638 36.7644 GPRESSURE: 2097000 -12.5567 242.214 -156.593 188.44 -191.652 52.5495 -85.792 93.3769 63.6894 PRESSAVG: 2097000 -19.9052 -14.2352 9.05009 -14.2352 -13.7448 -1.64613 9.05004 -1.64615 38.3729 GPRESSAVG: 2097000 -19.6124 -14.2923 8.76555 -14.2297 -14.0966 -2.11162 9.47072 -1.37377 38.1565 TIMING: 2097000 CPU: 5517.78, 0.00260831/step Wall: 5517.78, 0.00260831/step, 5.72596 hours remaining, 210.792969 MB of memory in use. ENERGY: 2097000 651.6323 1890.7665 1841.8999 106.9957 -212725.6956 17981.1589 0.0000 0.0000 34572.8431 -155680.3993 299.2998 -190253.2424 -155585.2680 299.1220 -78.3896 -46.8397 563648.7671 1.5743 1.4825 PRESSURE: 2098000 102.256 58.1913 -75.1277 58.1916 21.8916 109.515 -75.1284 109.516 2.98966 GPRESSURE: 2098000 116.104 29.4535 -16.9364 112.797 85.6299 193.431 -245.05 -7.80449 30.8042 PRESSAVG: 2098000 32.5859 -15.132 20.4661 -15.132 -12.2844 35.069 20.4662 35.069 -2.9461 GPRESSAVG: 2098000 32.3873 -15.0617 20.696 -14.923 -12.0326 34.9337 20.1982 34.8739 -2.70839 TIMING: 2098000 CPU: 5520.37, 0.0025931/step Wall: 5520.37, 0.0025931/step, 5.69186 hours remaining, 210.792969 MB of memory in use. ENERGY: 2098000 622.5518 1876.6024 1845.4951 107.5602 -212997.6206 18278.0638 0.0000 0.0000 34633.0224 -155634.3248 299.8207 -190267.3473 -155540.0844 298.9543 42.3792 77.5126 561805.0303 5.7851 5.8821 PRESSURE: 2099000 9.96821 -32.1304 69.6288 -32.13 145.697 24.6323 69.628 24.6331 1.7639 GPRESSURE: 2099000 59.4094 -85.3208 3.88777 47.2997 217.108 54.2073 69.4754 -12.9354 -1.82964 PRESSAVG: 2099000 26.5675 -42.7791 -13.1856 -42.7791 -17.5862 20.6252 -13.1855 20.6252 4.06071 GPRESSAVG: 2099000 26.7407 -43.3763 -12.8644 -42.5994 -17.5267 20.9441 -13.3057 20.3568 3.83968 TIMING: 2099000 CPU: 5522.97, 0.00259998/step Wall: 5522.97, 0.00259998/step, 5.70623 hours remaining, 210.792969 MB of memory in use. ENERGY: 2099000 606.0102 1888.5696 1868.1851 107.7386 -212876.4830 18136.6857 0.0000 0.0000 34695.0388 -155574.2549 300.3576 -190269.2937 -155475.8931 299.6713 52.4763 91.5625 560576.3545 4.3473 4.3512 PRESSURE: 2100000 -147.066 92.5013 -13.7472 92.5013 -50.9612 -47.3833 -13.7473 -47.3825 198.845 GPRESSURE: 2100000 -72.629 -36.4411 -3.65876 224.278 -29.0385 -33.0741 -57.7737 -63.3059 212.363 PRESSAVG: 2100000 9.85668 -15.7522 -2.7089 -15.7522 -22.6533 22.3407 -2.70891 22.3407 18.1695 GPRESSAVG: 2100000 9.91336 -15.2121 -2.66624 -16.4212 -22.7581 22.1712 -2.62629 22.7108 18.3696 TIMING: 2100000 CPU: 5525.57, 0.00259869/step Wall: 5525.57, 0.00259869/step, 5.70268 hours remaining, 210.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100000 649.1672 1948.5235 1847.2972 103.9788 -213292.8455 18358.7110 0.0000 0.0000 34418.4277 -155966.7401 297.9630 -190385.1679 -155868.6749 299.2613 0.2726 36.8984 562444.1392 1.7909 1.8416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2100000 WRITING COORDINATES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5529.74 LDB: ============== END OF LOAD BALANCING =============== 5529.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5529.74 LDB: ============= START OF LOAD BALANCING ============== 5530 LDB: Largest compute 5796 load 0.023941 is 19.9% of average load 0.120278 LDB: Average compute 0.001366 is 1.1% of average load 0.120278 LDB: TIME 5530 LOAD: AVG 0.120278 MAX 0.167873 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.105 MB LDB: TIME 5530 LOAD: AVG 0.120278 MAX 0.167873 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.309 MB LDB: TIME 5530 LOAD: AVG 0.120278 MAX 0.167873 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.309 MB LDB: ============== END OF LOAD BALANCING =============== 5530.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5530.01 PRESSURE: 2101000 -51.4395 128.504 -313.172 128.505 32.6867 -87.217 -313.171 -87.2156 127.561 GPRESSURE: 2101000 -35.1794 122.857 -265.759 93.498 105.582 -54.2045 -251.125 -35.7749 140.354 PRESSAVG: 2101000 13.2365 19.5807 21.195 19.5808 5.51522 0.159888 21.195 0.15988 -20.9103 GPRESSAVG: 2101000 13.1959 18.9894 21.4936 19.7189 5.69636 0.510774 20.8686 0.152138 -21.1309 TIMING: 2101000 CPU: 5528.2, 0.00263651/step Wall: 5528.2, 0.00263651/step, 5.78495 hours remaining, 210.796875 MB of memory in use. ENERGY: 2101000 635.5592 1863.0475 1855.6925 94.7515 -213362.2126 18281.8437 0.0000 0.0000 34339.8097 -156291.5086 297.2824 -190631.3182 -156194.9338 297.7894 36.2694 70.2521 560586.6187 -0.7195 -0.7462 PRESSURE: 2102000 -359.152 -25.1482 68.313 -25.1486 101.412 63.9821 68.3127 63.9829 -287.973 GPRESSURE: 2102000 -284.257 22.3571 146.585 6.38726 106.387 48.2596 128.689 -2.70022 -263.643 PRESSAVG: 2102000 -1.04486 15.227 -5.89697 15.227 -7.34403 -19.3653 -5.89698 -19.3653 2.69833 GPRESSAVG: 2102000 -1.07413 15.8814 -6.13931 15.8837 -7.54714 -19.7731 -5.53371 -19.2352 2.66 TIMING: 2102000 CPU: 5530.8, 0.00259882/step Wall: 5530.8, 0.00259882/step, 5.70153 hours remaining, 210.796875 MB of memory in use. ENERGY: 2102000 640.6399 1907.5299 1840.9788 102.1989 -213247.5332 18051.5293 0.0000 0.0000 34507.1947 -156197.4616 298.7314 -190704.6564 -156106.9830 297.3496 -181.9044 -147.1706 561511.8875 -1.8969 -1.9871 PRESSURE: 2103000 -290.477 -135.325 -42.7515 -135.325 -129.565 -11.6286 -42.7512 -11.6283 -47.3551 GPRESSURE: 2103000 -204.166 -150.502 -10.3223 -106.855 -131.194 -48.6045 -77.1469 40.4848 -44.5648 PRESSAVG: 2103000 -12.6228 -5.46092 2.0901 -5.46091 -2.61965 -20.0675 2.09012 -20.0674 29.0863 GPRESSAVG: 2103000 -12.4936 -6.07702 2.02418 -5.35336 -2.71796 -20.0088 1.96068 -19.8593 29.1933 TIMING: 2103000 CPU: 5533.4, 0.00259893/step Wall: 5533.4, 0.00259893/step, 5.70104 hours remaining, 210.796875 MB of memory in use. ENERGY: 2103000 623.5491 1884.3939 1836.4598 102.0299 -213186.3450 18155.6272 0.0000 0.0000 34521.3140 -156062.9712 298.8537 -190584.2852 -155967.8246 297.8116 -155.7993 -126.6416 564307.4395 4.6146 4.6606 PRESSURE: 2104000 237.999 75.0148 -35.9361 75.0143 116.837 -179.616 -35.9348 -179.617 42.7334 GPRESSURE: 2104000 242.698 32.7265 -69.224 65.0059 165.573 -149.45 13.6599 -179.833 96.4861 PRESSAVG: 2104000 -14.2991 -1.35655 -21.1322 -1.35659 5.72066 15.3637 -21.1322 15.3636 17.9992 GPRESSAVG: 2104000 -14.4365 -1.03696 -20.9379 -2.22742 6.03579 15.2823 -21.1588 15.1167 18.1224 TIMING: 2104000 CPU: 5536, 0.00259504/step Wall: 5536, 0.00259504/step, 5.69179 hours remaining, 210.796875 MB of memory in use. ENERGY: 2104000 611.7248 1922.4695 1833.2398 102.8529 -213361.4313 18501.8991 0.0000 0.0000 34550.1690 -155839.0762 299.1035 -190389.2452 -155742.7325 298.9204 132.5232 168.2526 562769.4902 3.1402 3.2405 LDB: ============= START OF LOAD BALANCING ============== 5540.14 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5540.14 LDB: =============== DONE WITH MIGRATION ================ 5540.14 LDB: ============= START OF LOAD BALANCING ============== 5540.4 LDB: Largest compute 5796 load 0.023322 is 19.4% of average load 0.120212 LDB: Average compute 0.001363 is 1.1% of average load 0.120212 LDB: TIME 5540.4 LOAD: AVG 0.120212 MAX 0.165311 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.109 MB LDB: TIME 5540.4 LOAD: AVG 0.120212 MAX 0.165311 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.18 MB LDB: TIME 5540.4 LOAD: AVG 0.120212 MAX 0.165311 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.18 MB LDB: ============== END OF LOAD BALANCING =============== 5540.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5540.41 PRESSURE: 2105000 -202.552 -8.29083 -100.727 -8.29152 -118.658 -54.1999 -100.729 -54.2004 3.55947 GPRESSURE: 2105000 -177.562 50.6862 -87.9025 -39.8057 -90.0705 -42.2245 -28.4 -12.397 51.8893 PRESSAVG: 2105000 15.4258 9.49604 7.23538 9.49607 -41.6978 7.87475 7.23538 7.87477 43.9729 GPRESSAVG: 2105000 15.753 8.97495 6.65246 10.0241 -41.9416 8.0416 7.49163 7.99153 43.9985 TIMING: 2105000 CPU: 5538.6, 0.00260426/step Wall: 5538.6, 0.00260426/step, 5.71129 hours remaining, 211.371094 MB of memory in use. ENERGY: 2105000 601.6977 1849.1158 1834.8883 110.4179 -213091.8752 18182.0062 0.0000 0.0000 34650.9131 -155862.8362 299.9756 -190513.7493 -155769.3518 298.8699 -105.8836 -71.9144 564211.7917 5.9003 5.9366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2105000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2105000 WRITING COORDINATES TO RESTART FILE AT STEP 2105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2106000 55.1549 -85.7072 75.3375 -85.7069 -176.161 -262.865 75.3363 -262.866 56.7365 GPRESSURE: 2106000 92.6168 -76.4687 101.054 -58.3696 -101.254 -213.56 131.348 -258.112 47.7967 PRESSAVG: 2106000 -1.15244 15.5614 3.94078 15.5614 2.7354 27.2274 3.94081 27.2274 13.7598 GPRESSAVG: 2106000 -1.07148 16.2807 4.35193 15.1598 2.91051 27.1938 3.98895 27.4915 13.7161 TIMING: 2106000 CPU: 5541.22, 0.00261338/step Wall: 5541.22, 0.00261338/step, 5.73057 hours remaining, 211.570312 MB of memory in use. ENERGY: 2106000 602.6704 1902.3123 1832.7814 106.7645 -212964.3426 18196.5208 0.0000 0.0000 34561.0786 -155762.2147 299.1979 -190323.2932 -155666.4442 298.8267 -21.4233 13.0532 563537.2403 5.1143 5.1851 PRESSURE: 2107000 103.369 -122.191 59.0989 -122.19 -10.205 -105.338 59.0983 -105.339 192.81 GPRESSURE: 2107000 134.599 -162.615 -75.3479 -177.471 14.8044 -76.631 131.174 -47.1248 219.746 PRESSAVG: 2107000 13.4888 31.2827 1.79283 31.2826 -8.04425 -6.44274 1.79281 -6.44269 -10.3218 GPRESSAVG: 2107000 13.3008 30.6365 1.37409 31.4601 -8.05915 -6.30508 1.95778 -6.7192 -9.99943 TIMING: 2107000 CPU: 5543.81, 0.0025932/step Wall: 5543.81, 0.0025932/step, 5.68558 hours remaining, 211.570312 MB of memory in use. ENERGY: 2107000 659.1299 1888.7257 1876.4386 112.0509 -213179.0197 18251.7904 0.0000 0.0000 34717.7942 -155673.0901 300.5546 -190390.8842 -155585.2934 298.9723 95.3247 123.0500 560624.0257 -1.6258 -1.5859 PRESSURE: 2108000 164.972 40.9646 54.3584 40.9655 -235.689 81.8366 54.3587 81.8345 -8.99089 GPRESSURE: 2108000 214.563 -40.6533 23.9095 180.577 -173.532 68.9491 60.2441 88.7319 -37.8368 PRESSAVG: 2108000 -8.91886 28.1841 19.9471 28.184 1.6255 -6.82677 19.9471 -6.82681 13.0255 GPRESSAVG: 2108000 -8.51076 28.7239 20.2909 28.0559 1.67043 -6.72207 19.1336 -7.23524 12.7539 TIMING: 2108000 CPU: 5546.4, 0.00259479/step Wall: 5546.4, 0.00259479/step, 5.68836 hours remaining, 211.570312 MB of memory in use. ENERGY: 2108000 643.0621 1915.5603 1849.7565 112.7046 -212635.9598 18102.6539 0.0000 0.0000 34591.2958 -155420.9265 299.4595 -190012.2223 -155324.0544 299.9584 -26.5693 1.0648 561901.0316 1.9107 1.9712 LDB: ============= START OF LOAD BALANCING ============== 5550.55 LDB: ============== END OF LOAD BALANCING =============== 5550.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5550.55 LDB: ============= START OF LOAD BALANCING ============== 5550.81 LDB: Largest compute 5797 load 0.024744 is 20.6% of average load 0.120259 LDB: Average compute 0.001369 is 1.1% of average load 0.120259 LDB: TIME 5550.81 LOAD: AVG 0.120259 MAX 0.167971 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 5550.81 LOAD: AVG 0.120259 MAX 0.167971 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 5550.81 LOAD: AVG 0.120259 MAX 0.167971 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: ============== END OF LOAD BALANCING =============== 5550.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5550.82 PRESSURE: 2109000 238.178 27.2551 -145.657 27.2545 -106.303 -20.9457 -145.658 -20.9439 -37.6644 GPRESSURE: 2109000 238.171 140.674 -147.718 -7.33498 -31.3836 -39.0729 -138.101 -4.91889 -12.7595 PRESSAVG: 2109000 29.6726 18.819 6.60119 18.819 -0.6587 -0.349979 6.60117 -0.34994 -24.2754 GPRESSAVG: 2109000 29.5502 18.4869 6.27432 19.1213 -0.595253 -0.20131 7.2669 0.00407236 -24.3008 TIMING: 2109000 CPU: 5549.01, 0.00261136/step Wall: 5549.01, 0.00261136/step, 5.72396 hours remaining, 212.484375 MB of memory in use. ENERGY: 2109000 666.3191 1918.5358 1830.0994 110.2747 -212943.5544 18343.9127 0.0000 0.0000 34620.5861 -155453.8267 299.7131 -190074.4128 -155365.6830 300.3331 31.4035 64.6760 562265.9473 1.5795 1.5514 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2110000 WRITING COORDINATES TO RESTART FILE AT STEP 2110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2110000 -78.8288 112.535 -13.5963 112.535 -120.83 31.0887 -13.5975 31.0882 -112.011 GPRESSURE: 2110000 -22.5013 127.53 -9.35473 77.9562 -70.8359 41.8119 -21.1002 11.1448 -117.352 PRESSAVG: 2110000 -38.5014 7.80649 -21.9132 7.8065 4.4068 -0.614857 -21.9132 -0.614848 23.3208 GPRESSAVG: 2110000 -38.3554 7.91553 -22.2641 7.69401 4.05613 -0.519434 -21.86 -0.688703 23.9093 TIMING: 2110000 CPU: 5551.82, 0.00280617/step Wall: 5551.82, 0.00280617/step, 6.15019 hours remaining, 212.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110000 643.2025 1884.3105 1813.8264 107.4342 -213042.6608 18065.1780 0.0000 0.0000 34549.6643 -155979.0449 299.0991 -190528.7092 -155885.9561 299.3585 -103.8900 -70.2296 562390.9241 -3.5913 -3.4633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2110000 WRITING VELOCITIES TO RESTART FILE AT STEP 2110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2111000 -44.1085 37.559 -112.553 37.5594 193.251 -12.9406 -112.554 -12.9409 229.082 GPRESSURE: 2111000 -27.108 71.0304 -86.9697 28.2474 248.224 -50.258 -86.3862 30.2055 259.598 PRESSAVG: 2111000 7.71999 -41.6929 -7.78955 -41.693 -9.47579 -6.19331 -7.78957 -6.1933 26.2981 GPRESSAVG: 2111000 7.9067 -41.679 -7.67848 -41.5836 -9.44788 -6.52628 -7.64756 -5.97661 26.0614 TIMING: 2111000 CPU: 5554.43, 0.00260885/step Wall: 5554.43, 0.00260885/step, 5.71701 hours remaining, 212.683594 MB of memory in use. ENERGY: 2111000 612.1135 1836.4068 1837.6171 104.8930 -213233.9094 18354.1612 0.0000 0.0000 34505.6482 -155983.0696 298.7180 -190488.7178 -155884.4067 298.7201 126.0748 160.2383 560245.3989 8.1808 8.1734 PRESSURE: 2112000 80.4305 -88.0446 98.6426 -88.044 27.3258 58.7621 98.6448 58.7619 250.758 GPRESSURE: 2112000 137.216 -67.5512 13.3295 -18.1461 84.3916 9.55193 108.644 64.0501 234.303 PRESSAVG: 2112000 8.40913 -41.8641 19.4037 -41.8641 -19.3356 36.2334 19.4037 36.2333 9.67219 GPRESSAVG: 2112000 8.32515 -41.7124 19.2763 -41.8942 -19.2908 36.4083 19.0456 35.5434 9.5528 TIMING: 2112000 CPU: 5557.02, 0.00259152/step Wall: 5557.02, 0.00259152/step, 5.67831 hours remaining, 212.683594 MB of memory in use. ENERGY: 2112000 651.0355 1935.6602 1853.0114 102.6966 -213431.3282 18433.0901 0.0000 0.0000 34722.0579 -155733.7765 300.5915 -190455.8343 -155632.9265 298.9674 119.5049 151.9701 561871.1255 -0.4181 -0.4709 LDB: ============= START OF LOAD BALANCING ============== 5561.16 LDB: ============== END OF LOAD BALANCING =============== 5561.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5561.16 LDB: ============= START OF LOAD BALANCING ============== 5561.43 LDB: Largest compute 5796 load 0.025073 is 20.9% of average load 0.120174 LDB: Average compute 0.001360 is 1.1% of average load 0.120174 LDB: TIME 5561.43 LOAD: AVG 0.120174 MAX 0.166703 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 5561.43 LOAD: AVG 0.120174 MAX 0.166703 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: TIME 5561.43 LOAD: AVG 0.120174 MAX 0.166703 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5561.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5561.44 PRESSURE: 2113000 10.3986 213.957 -122.377 213.958 282.701 98.4036 -122.378 98.4024 304.97 GPRESSURE: 2113000 29.2574 229.568 -129.75 203.026 288.504 52.394 -39.8395 90.9221 385.102 PRESSAVG: 2113000 -18.9145 -9.88712 2.676 -9.88712 13.8282 24.7417 2.67604 24.7416 5.40112 GPRESSAVG: 2113000 -18.8662 -10.4354 2.45277 -10.0734 13.9232 24.6924 2.7469 25.1242 5.33093 TIMING: 2113000 CPU: 5559.63, 0.00260921/step Wall: 5559.63, 0.00260921/step, 5.71634 hours remaining, 211.519531 MB of memory in use. ENERGY: 2113000 659.4170 1848.4807 1855.8925 100.0580 -213186.7152 18480.4921 0.0000 0.0000 34677.5316 -155564.8431 300.2061 -190242.3748 -155468.2438 299.3186 199.3564 234.2878 561735.3870 0.1050 0.1293 PRESSURE: 2114000 -250.439 -29.8455 156.216 -29.8465 -62.7197 -40.0247 156.215 -40.025 -90.3122 GPRESSURE: 2114000 -218.255 -124.536 153.27 103.679 -13.9703 90.4522 207.734 -158.294 -69.3826 PRESSAVG: 2114000 3.72908 -21.6675 39.8326 -21.6675 8.7441 -23.6794 39.8327 -23.6794 -20.8027 GPRESSAVG: 2114000 3.67425 -21.1846 40.1665 -21.6471 8.60472 -23.9565 39.731 -23.2218 -20.7051 TIMING: 2114000 CPU: 5562.22, 0.00259173/step Wall: 5562.22, 0.00259173/step, 5.67734 hours remaining, 211.589844 MB of memory in use. ENERGY: 2114000 665.0055 1905.4091 1844.3468 106.0916 -212874.7842 18041.0613 0.0000 0.0000 34709.3541 -155603.5158 300.4815 -190312.8699 -155502.9484 299.5706 -134.4905 -100.5359 562040.1552 -2.7765 -2.8087 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2115000 WRITING COORDINATES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2115000 -119.861 72.7473 22.2097 72.747 -21.4476 -58.8727 22.2098 -58.8729 -77.728 GPRESSURE: 2115000 -92.1035 10.8209 60.6886 -25.1173 14.2032 -64.4132 40.8553 1.46838 -35.0843 PRESSAVG: 2115000 -14.7972 -8.73615 21.5535 -8.73619 4.19559 -16.9502 21.5535 -16.9502 11.0229 GPRESSAVG: 2115000 -14.6193 -9.21524 21.5341 -8.86023 4.21023 -16.2866 21.6446 -17.5327 10.8843 TIMING: 2115000 CPU: 5564.85, 0.0026296/step Wall: 5564.85, 0.0026296/step, 5.75954 hours remaining, 211.644531 MB of memory in use. ENERGY: 2115000 614.7676 1905.1070 1846.5795 100.7380 -212884.4464 18140.3772 0.0000 0.0000 34716.4745 -155560.4028 300.5432 -190276.8772 -155468.7615 299.9143 -73.0120 -37.6615 564561.5863 0.1404 0.1584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2115000 PRESSURE: 2116000 257.265 -65.0774 -19.7573 -65.0767 92.0074 176.944 -19.7577 176.943 132.205 GPRESSURE: 2116000 315.965 -106.999 -22.5814 59.1687 80.2243 189.053 -25.9768 217.096 174.983 PRESSAVG: 2116000 -2.80778 16.6545 -9.37974 16.6545 6.77813 -1.78374 -9.37977 -1.78374 -9.04123 GPRESSAVG: 2116000 -2.43234 16.5125 -9.3073 17.0474 6.43132 -1.92342 -9.73241 -1.64281 -9.3021 TIMING: 2116000 CPU: 5567.44, 0.00259175/step Wall: 5567.44, 0.00259175/step, 5.67592 hours remaining, 211.644531 MB of memory in use. ENERGY: 2116000 623.3804 1931.8286 1861.2310 103.4305 -213233.1688 18479.2667 0.0000 0.0000 34365.9342 -155868.0973 297.5085 -190234.0315 -155773.8724 299.1922 160.4924 190.3909 562787.4319 -1.6903 -1.7677 LDB: ============= START OF LOAD BALANCING ============== 5571.59 LDB: ============== END OF LOAD BALANCING =============== 5571.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5571.59 LDB: ============= START OF LOAD BALANCING ============== 5571.85 LDB: Largest compute 5796 load 0.024496 is 20.4% of average load 0.120172 LDB: Average compute 0.001356 is 1.1% of average load 0.120172 LDB: TIME 5571.85 LOAD: AVG 0.120172 MAX 0.16842 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 5571.85 LOAD: AVG 0.120172 MAX 0.16842 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 5571.85 LOAD: AVG 0.120172 MAX 0.16842 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5571.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5571.86 PRESSURE: 2117000 -193.174 -12.1455 28.708 -12.1463 67.9081 -51.6543 28.7077 -51.6535 -118.569 GPRESSURE: 2117000 -184.727 66.8872 -85.0325 11.7911 112.638 -44.1894 14.5252 -23.4547 -88.5876 PRESSAVG: 2117000 14.0034 -13.76 -27.1745 -13.76 -27.6139 15.3705 -27.1745 15.3705 5.88676 GPRESSAVG: 2117000 13.7237 -13.6575 -27.311 -13.6894 -27.672 15.1123 -26.9391 15.606 6.00761 TIMING: 2117000 CPU: 5570.05, 0.00260613/step Wall: 5570.05, 0.00260613/step, 5.70669 hours remaining, 211.316406 MB of memory in use. ENERGY: 2117000 601.7190 1844.0216 1829.9808 99.9588 -212710.5450 18083.4926 0.0000 0.0000 34521.0680 -155730.3042 298.8515 -190251.3722 -155636.8068 299.1584 -81.2784 -53.5587 562481.5190 -2.5746 -2.6469 PRESSURE: 2118000 6.88884 68.8868 -47.5927 68.8862 94.9525 -133.65 -47.5927 -133.647 275.844 GPRESSURE: 2118000 53.8142 19.3745 -60.677 135.381 114.525 -109.324 11.3742 -114.675 314.69 PRESSAVG: 2118000 25.1353 17.6633 -19.745 17.6632 -7.42621 -26.7688 -19.745 -26.7687 -11.8617 GPRESSAVG: 2118000 25.322 17.0442 -19.5429 18.2206 -7.28962 -27.4923 -19.4171 -26.2586 -12.2072 TIMING: 2118000 CPU: 5572.64, 0.00259242/step Wall: 5572.64, 0.00259242/step, 5.67596 hours remaining, 211.386719 MB of memory in use. ENERGY: 2118000 638.4186 1917.7894 1853.6468 109.9604 -213037.5326 18359.3279 0.0000 0.0000 34531.8667 -155626.5228 298.9450 -190158.3895 -155529.5584 299.3517 125.8951 161.0098 560446.3243 1.9491 1.9417 PRESSURE: 2119000 -39.8878 -169.773 29.2887 -169.773 -12.625 -61.881 29.288 -61.8801 63.1138 GPRESSURE: 2119000 -46.1874 -141.464 44.5074 -204.067 39.153 -33.6845 -25.1966 32.9907 123.615 PRESSAVG: 2119000 -19.6173 33.5357 25.4631 33.5357 -13.7183 0.614652 25.4631 0.614656 30.889 GPRESSAVG: 2119000 -19.7111 34.0787 25.1183 32.9166 -13.7509 0.778701 25.3221 0.621282 30.989 TIMING: 2119000 CPU: 5575.23, 0.00258705/step Wall: 5575.23, 0.00258705/step, 5.66347 hours remaining, 211.386719 MB of memory in use. ENERGY: 2119000 635.1664 1880.0032 1859.3668 109.6893 -212487.2692 17959.6721 0.0000 0.0000 34507.7843 -155535.5872 298.7365 -190043.3715 -155439.0988 299.4511 3.5337 38.8601 561571.5212 -0.8155 -0.8243 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2120000 WRITING COORDINATES TO RESTART FILE AT STEP 2120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2120000 -231.015 -26.2457 -31.5194 -26.2476 -117.447 -59.0899 -31.5191 -59.0903 -55.5839 GPRESSURE: 2120000 -196.61 48.26 -57.7053 -105.259 -72.7842 -36.629 60.6207 -86.6551 -39.9648 PRESSAVG: 2120000 -45.8855 -4.11907 3.20617 -4.11906 18.3824 -2.54843 3.20617 -2.54844 12.9921 GPRESSAVG: 2120000 -45.672 -4.10638 3.03386 -4.27321 18.5589 -2.34747 3.41565 -2.7637 12.7591 TIMING: 2120000 CPU: 5577.84, 0.00261076/step Wall: 5577.84, 0.00261076/step, 5.71466 hours remaining, 211.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120000 676.9211 1890.1226 1827.9285 105.3327 -212922.8675 18173.4589 0.0000 0.0000 34684.3676 -155564.7361 300.2652 -190249.1037 -155482.9855 299.4524 -134.6820 -103.1195 561979.3528 -4.8370 -4.7846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2120000 LDB: ============= START OF LOAD BALANCING ============== 5581.98 LDB: ============== END OF LOAD BALANCING =============== 5581.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5581.98 LDB: ============= START OF LOAD BALANCING ============== 5582.25 LDB: Largest compute 5796 load 0.024198 is 20.1% of average load 0.120265 LDB: Average compute 0.001353 is 1.1% of average load 0.120265 LDB: TIME 5582.25 LOAD: AVG 0.120265 MAX 0.168524 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.605 MB LDB: TIME 5582.25 LOAD: AVG 0.120265 MAX 0.168524 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.605 MB LDB: TIME 5582.25 LOAD: AVG 0.120265 MAX 0.168524 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.605 MB LDB: ============== END OF LOAD BALANCING =============== 5582.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5582.26 PRESSURE: 2121000 -131.369 42.5183 -100.028 42.5184 -93.0479 -15.1712 -100.028 -15.1706 44.7371 GPRESSURE: 2121000 -103.677 97.1473 -87.2832 37.2505 -41.1174 -2.22718 -69.3887 20.7887 66.2559 PRESSAVG: 2121000 -28.817 -34.5313 1.33692 -34.5313 13.3158 -19.1514 1.33691 -19.1515 20.6329 GPRESSAVG: 2121000 -28.8861 -34.6345 1.77102 -33.9116 13.0644 -19.3641 1.25023 -19.2225 20.8444 TIMING: 2121000 CPU: 5580.45, 0.00260987/step Wall: 5580.45, 0.00260987/step, 5.71199 hours remaining, 209.968750 MB of memory in use. ENERGY: 2121000 654.9163 1840.3312 1850.8439 104.0362 -212674.9223 18112.9275 0.0000 0.0000 34504.9931 -155606.8741 298.7124 -190111.8672 -155516.7033 299.2782 -59.8931 -26.1796 563503.5526 1.7105 1.6743 PRESSURE: 2122000 -218.52 -16.1035 -132.204 -16.1046 126.876 9.84876 -132.205 9.84981 -140.184 GPRESSURE: 2122000 -146 -7.11785 -115.336 -2.92155 79.5297 -3.28038 -125.938 79.3646 -61.9095 PRESSAVG: 2122000 -9.90761 -7.09215 -2.32008 -7.09219 15.5692 13.1447 -2.32008 13.1446 -9.57156 GPRESSAVG: 2122000 -9.75056 -7.24017 -2.68027 -7.53169 15.4948 13.3698 -2.20892 13.0748 -9.37426 TIMING: 2122000 CPU: 5583.04, 0.00259259/step Wall: 5583.04, 0.00259259/step, 5.67346 hours remaining, 209.968750 MB of memory in use. ENERGY: 2122000 643.1303 1899.7651 1851.9941 118.1589 -212268.4038 18035.9804 0.0000 0.0000 34407.5620 -155311.8131 297.8689 -189719.3751 -155213.6055 299.8313 -77.2760 -42.7933 563522.6206 -1.3033 -1.2100 PRESSURE: 2123000 131.432 -44.5303 139.417 -44.531 -144.029 -122.85 139.416 -122.85 104.398 GPRESSURE: 2123000 146.759 -0.620149 148.451 -27.949 -112.094 -174.641 118.091 -145.01 155.394 PRESSAVG: 2123000 15.1758 25.1049 -10.7621 25.1049 -3.26814 34.5747 -10.7622 34.5747 14.2506 GPRESSAVG: 2123000 15.1491 25.5476 -10.3666 25.4331 -3.52119 34.2969 -10.9597 34.9617 14.6544 TIMING: 2123000 CPU: 5585.65, 0.00260332/step Wall: 5585.65, 0.00260332/step, 5.6962 hours remaining, 209.968750 MB of memory in use. ENERGY: 2123000 628.4708 1805.4959 1866.3204 104.4815 -212966.0458 18319.0702 0.0000 0.0000 34885.8166 -155356.3904 302.0092 -190242.2070 -155254.3363 299.8562 30.6000 63.3528 563704.5528 8.7194 8.7608 PRESSURE: 2124000 -28.3257 -69.858 35.5543 -69.8566 271.431 56.2782 35.5551 56.2801 -73.7911 GPRESSURE: 2124000 -5.66422 -43.8548 73.4636 -121.857 286.769 136.592 4.00089 48.7074 -12.3963 PRESSAVG: 2124000 6.52268 28.3763 44.4685 28.3763 12.9272 1.96526 44.4685 1.96522 -28.8169 GPRESSAVG: 2124000 6.36533 28.4039 44.6932 28.3925 12.7727 2.36003 44.0155 1.71672 -28.8505 TIMING: 2124000 CPU: 5588.24, 0.00259024/step Wall: 5588.24, 0.00259024/step, 5.66688 hours remaining, 209.968750 MB of memory in use. ENERGY: 2124000 678.6630 1834.9050 1846.5017 108.3584 -213242.5924 18383.3501 0.0000 0.0000 34639.6089 -155751.2053 299.8778 -190390.8142 -155657.9209 299.4280 56.4380 89.5693 562503.2441 -3.1223 -3.2375 LDB: ============= START OF LOAD BALANCING ============== 5592.38 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5592.38 LDB: =============== DONE WITH MIGRATION ================ 5592.38 LDB: ============= START OF LOAD BALANCING ============== 5592.64 LDB: Largest compute 5796 load 0.024331 is 20.2% of average load 0.120185 LDB: Average compute 0.001360 is 1.1% of average load 0.120185 LDB: TIME 5592.64 LOAD: AVG 0.120185 MAX 0.168872 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 5592.64 LOAD: AVG 0.120185 MAX 0.168872 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 5592.64 LOAD: AVG 0.120185 MAX 0.168872 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5592.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5592.65 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2125000 WRITING COORDINATES TO RESTART FILE AT STEP 2125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2125000 -185.744 135.653 19.5998 135.652 85.852 23.8078 19.599 23.8083 -62.2789 GPRESSURE: 2125000 -141.759 135.702 -127.808 129.293 162.542 -11.0777 36.9011 141.008 -89.856 PRESSAVG: 2125000 22.4897 -9.13077 -14.275 -9.13079 -17.0769 38.9516 -14.2749 38.9516 9.75078 GPRESSAVG: 2125000 22.4559 -9.43844 -15.1169 -8.76874 -16.8304 38.1582 -13.5885 39.1727 9.54941 TIMING: 2125000 CPU: 5590.91, 0.0026714/step Wall: 5590.91, 0.0026714/step, 5.84369 hours remaining, 211.527344 MB of memory in use. ENERGY: 2125000 651.3082 1892.8898 1866.8360 99.2629 -212648.2149 17975.2814 0.0000 0.0000 34578.4726 -155584.1641 299.3485 -190162.6367 -155499.1228 299.2427 -54.0568 -23.0241 559702.3882 5.0545 5.0583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2125000 WRITING VELOCITIES TO RESTART FILE AT STEP 2125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2126000 41.075 -4.26778 -136.573 -4.26754 316.956 -75.0001 -136.574 -75 -11.3181 GPRESSURE: 2126000 99.8927 -24.7303 -191.88 9.4985 337.074 -12.6595 -105.611 -63.8999 28.6589 PRESSAVG: 2126000 25.5871 -21.1914 1.08643 -21.1913 -31.9592 -10.9738 1.08647 -10.9738 8.15767 GPRESSAVG: 2126000 25.662 -20.9588 1.22138 -21.2576 -32.0972 -9.87771 1.04974 -11.403 8.29655 TIMING: 2126000 CPU: 5593.51, 0.00260769/step Wall: 5593.51, 0.00260769/step, 5.70359 hours remaining, 211.527344 MB of memory in use. ENERGY: 2126000 634.0575 1903.0561 1838.7099 96.0187 -213313.6517 18473.1950 0.0000 0.0000 34795.5853 -155573.0291 301.2281 -190368.6145 -155477.7911 299.5313 115.5709 155.2086 562305.3699 0.5952 0.6204 PRESSURE: 2127000 -17.9728 -14.9153 71.3608 -14.9162 67.5171 -57.8734 71.3606 -57.8736 -245.182 GPRESSURE: 2127000 9.90953 33.087 95.4181 -18.1053 74.886 -83.8976 49.4393 -32.6469 -171.858 PRESSAVG: 2127000 1.88326 -20.0539 11.285 -20.0539 15.0757 21.7666 11.2849 21.7666 -5.3151 GPRESSAVG: 2127000 1.59418 -20.3158 11.8285 -20.0084 15.338 21.2233 10.9905 22.1247 -5.55534 TIMING: 2127000 CPU: 5596.11, 0.002596/step Wall: 5596.11, 0.002596/step, 5.67732 hours remaining, 211.527344 MB of memory in use. ENERGY: 2127000 644.3125 1977.0519 1834.0598 118.1575 -213092.2623 18222.0213 0.0000 0.0000 34659.1518 -155637.5075 300.0469 -190296.6593 -155543.9041 299.4693 -65.2124 -29.0209 562434.9214 3.8813 3.7923 PRESSURE: 2128000 -194.519 -215.491 -51.4134 -215.49 -251.407 90.5852 -51.4143 90.584 -108.31 GPRESSURE: 2128000 -190.377 -250.241 -138.691 -192.962 -189.821 83.9523 -4.29782 74.8436 -75.1725 PRESSAVG: 2128000 -17.5738 -19.5534 14.0094 -19.5534 27.4936 -15.0231 14.0094 -15.0231 -12.803 GPRESSAVG: 2128000 -17.2696 -19.6338 13.5907 -19.7053 27.6347 -14.9338 14.2399 -15.0988 -12.7895 TIMING: 2128000 CPU: 5598.71, 0.00259668/step Wall: 5598.71, 0.00259668/step, 5.67806 hours remaining, 211.527344 MB of memory in use. ENERGY: 2128000 662.3083 1934.4054 1856.8748 94.0823 -212909.6790 17957.5771 0.0000 0.0000 34695.4198 -155709.0113 300.3609 -190404.4311 -155616.3263 298.8536 -184.7451 -151.7902 562243.7389 -0.9611 -0.8082 LDB: ============= START OF LOAD BALANCING ============== 5602.85 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5602.85 LDB: =============== DONE WITH MIGRATION ================ 5602.85 LDB: ============= START OF LOAD BALANCING ============== 5603.11 LDB: Largest compute 5796 load 0.023761 is 19.8% of average load 0.120228 LDB: Average compute 0.001357 is 1.1% of average load 0.120228 LDB: TIME 5603.11 LOAD: AVG 0.120228 MAX 0.169323 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.316 MB LDB: TIME 5603.11 LOAD: AVG 0.120228 MAX 0.169323 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.469 MB LDB: TIME 5603.11 LOAD: AVG 0.120228 MAX 0.169323 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.469 MB LDB: ============== END OF LOAD BALANCING =============== 5603.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5603.12 PRESSURE: 2129000 -120.295 0.359517 28.205 0.359052 -118.379 -59.6628 28.2044 -59.6625 -49.6783 GPRESSURE: 2129000 -42.425 26.9475 74.8863 54.4688 -78.6275 -90.0782 29.6945 -48.7521 -57.1507 PRESSAVG: 2129000 -6.98739 -20.641 -7.83182 -20.6409 12.4574 -1.40282 -7.83181 -1.40283 9.19711 GPRESSAVG: 2129000 -6.84683 -20.8572 -7.63335 -20.3147 12.1917 -1.89157 -8.34242 -1.22785 9.38663 TIMING: 2129000 CPU: 5601.31, 0.00260598/step Wall: 5601.31, 0.00260598/step, 5.69768 hours remaining, 213.839844 MB of memory in use. ENERGY: 2129000 623.4480 1878.4798 1833.4725 109.9469 -212995.3447 18113.6361 0.0000 0.0000 34751.7433 -155684.6181 300.8485 -190436.3614 -155591.8871 299.5192 -96.1175 -59.4011 561375.9722 4.8890 4.9105 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2130000 WRITING COORDINATES TO RESTART FILE AT STEP 2130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2130000 94.1534 0.72865 68.1031 0.728796 -76.6687 26.333 68.1028 26.3318 -116.618 GPRESSURE: 2130000 50.9436 37.223 98.1625 9.28411 -31.4852 24.8962 -34.6042 7.1825 -17.7722 PRESSAVG: 2130000 -28.9106 1.62396 9.60887 1.62397 15.5881 -12.0493 9.60887 -12.0493 11.0249 GPRESSAVG: 2130000 -28.8719 2.04398 9.56363 1.63304 15.432 -11.6148 9.79056 -12.3121 11.0467 TIMING: 2130000 CPU: 5603.93, 0.00261678/step Wall: 5603.93, 0.00261677/step, 5.72056 hours remaining, 214.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130000 650.6546 1857.8051 1841.8306 98.3799 -212754.0835 18044.0956 0.0000 0.0000 34580.3380 -155680.9797 299.3646 -190261.3177 -155583.7248 299.3427 -33.0445 0.5620 561529.3355 -0.7659 -0.7977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2130000 PRESSURE: 2131000 233.619 189.943 -0.293468 189.942 42.9071 39.3102 -0.294681 39.3098 -1.21606 GPRESSURE: 2131000 223.821 267.74 33.4995 115.495 82.1856 77.5525 -62.4152 -11.7237 76.8048 PRESSAVG: 2131000 -39.6416 -1.38869 30.3075 -1.38868 14.6331 5.88001 30.3075 5.88007 10.1149 GPRESSAVG: 2131000 -39.6059 -1.26206 29.8946 -1.72557 14.9279 5.72237 30.6862 5.62916 9.6874 TIMING: 2131000 CPU: 5606.53, 0.00259827/step Wall: 5606.53, 0.00259827/step, 5.67939 hours remaining, 214.152344 MB of memory in use. ENERGY: 2131000 661.4559 1892.2607 1841.6433 109.0341 -213272.3556 18445.0002 0.0000 0.0000 34734.9887 -155587.9727 300.7035 -190322.9614 -155500.9724 299.7267 91.7702 127.6037 560663.8754 -4.9645 -4.9969 PRESSURE: 2132000 -66.6182 92.5316 -35.9084 92.5301 110.659 -3.09844 -35.907 -3.09983 -235.616 GPRESSURE: 2132000 -90.9961 51.9649 -72.5659 62.8744 163.62 14.4196 27.1465 -47.4068 -172.172 PRESSAVG: 2132000 -22.5745 -14.2114 1.39947 -14.2114 24.2819 -9.08715 1.39945 -9.08717 -13.3225 GPRESSAVG: 2132000 -22.6529 -14.2796 1.49411 -14.0873 24.0338 -9.22713 1.03203 -9.05585 -13.0666 TIMING: 2132000 CPU: 5609.12, 0.00259452/step Wall: 5609.12, 0.00259452/step, 5.67047 hours remaining, 214.152344 MB of memory in use. ENERGY: 2132000 655.0293 1855.7565 1852.1404 103.5755 -213006.5705 18118.3792 0.0000 0.0000 34617.4850 -155804.2046 299.6862 -190421.6896 -155704.4992 299.3930 -63.8584 -33.1829 561415.9045 -3.8717 -3.8952 LDB: ============= START OF LOAD BALANCING ============== 5613.27 LDB: ============== END OF LOAD BALANCING =============== 5613.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5613.27 LDB: ============= START OF LOAD BALANCING ============== 5613.53 LDB: Largest compute 5796 load 0.024912 is 20.7% of average load 0.120210 LDB: Average compute 0.001361 is 1.1% of average load 0.120210 LDB: TIME 5613.53 LOAD: AVG 0.12021 MAX 0.168604 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.414 MB LDB: TIME 5613.53 LOAD: AVG 0.12021 MAX 0.168604 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.488 MB LDB: TIME 5613.53 LOAD: AVG 0.12021 MAX 0.168604 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5613.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5613.54 PRESSURE: 2133000 31.7008 14.2629 -167.755 14.2636 182.294 -152.43 -167.755 -152.43 -249.622 GPRESSURE: 2133000 76.0781 -7.57508 -200.719 97.0418 203.216 -215.137 -146.907 -124.227 -206.517 PRESSAVG: 2133000 -9.97116 -14.537 24.4507 -14.537 37.9396 -17.2826 24.4508 -17.2826 -15.3238 GPRESSAVG: 2133000 -9.75913 -15.0889 24.4066 -14.2929 37.7998 -17.2587 24.7308 -16.8399 -15.2194 TIMING: 2133000 CPU: 5611.73, 0.00260905/step Wall: 5611.73, 0.00260905/step, 5.70151 hours remaining, 210.089844 MB of memory in use. ENERGY: 2133000 671.5501 1911.7094 1851.2243 120.2935 -213180.3467 18374.5051 0.0000 0.0000 34582.6435 -155668.4209 299.3846 -190251.0644 -155570.7403 299.6645 -11.8757 24.2590 562002.8099 4.2149 4.2738 PRESSURE: 2134000 -83.3092 114.99 -35.9722 114.991 -244.965 31.1889 -35.9728 31.1904 -12.7101 GPRESSURE: 2134000 -47.9505 162.758 -19.9253 117.707 -224.376 39.9302 18.267 39.9128 34.7618 PRESSAVG: 2134000 10.0972 -30.2821 -0.900181 -30.2821 9.96455 14.9923 -0.900232 14.9923 -27.6927 GPRESSAVG: 2134000 10.0887 -30.076 -0.93195 -30.2699 9.94006 14.922 -1.22506 14.6467 -27.9049 TIMING: 2134000 CPU: 5614.33, 0.00259884/step Wall: 5614.33, 0.00259884/step, 5.67847 hours remaining, 210.089844 MB of memory in use. ENERGY: 2134000 612.7348 1895.2019 1853.3163 102.1706 -212577.0987 17940.3301 0.0000 0.0000 34587.5431 -155585.8018 299.4270 -190173.3450 -155489.0419 299.7939 -113.6614 -79.1884 562765.6377 -2.5437 -2.6254 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2135000 WRITING COORDINATES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2135000 -12.9957 -63.6246 15.3672 -63.6245 -108.071 -121.013 15.3671 -121.013 -232.358 GPRESSURE: 2135000 65.8113 -52.3298 -37.2449 -60.2471 -95.767 -142.415 2.8633 -108.551 -221.961 PRESSAVG: 2135000 5.41043 -7.18552 -3.26935 -7.18552 4.39322 29.2055 -3.26936 29.2055 0.484601 GPRESSAVG: 2135000 5.53187 -7.31044 -3.42948 -7.15164 4.46274 29.3042 -2.96577 28.9721 0.338076 TIMING: 2135000 CPU: 5616.95, 0.00262149/step Wall: 5616.95, 0.00262149/step, 5.72722 hours remaining, 210.089844 MB of memory in use. ENERGY: 2135000 691.1571 1908.6102 1851.7535 104.1414 -212980.1796 18201.6551 0.0000 0.0000 34620.8431 -155602.0192 299.7153 -190222.8623 -155498.5184 299.3739 -117.8083 -83.9721 561977.3250 3.4294 3.4442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2135000 PRESSURE: 2136000 50.6946 122.885 -37.6585 122.885 -78.0203 136.39 -37.6583 136.39 4.18148 GPRESSURE: 2136000 85.6682 44.3831 47.4767 140.415 -81.2992 186.193 -60.996 67.8247 77.7747 PRESSAVG: 2136000 -20.4875 -10.715 -1.17478 -10.715 14.0234 8.01433 -1.17477 8.0143 -3.23615 GPRESSAVG: 2136000 -20.3488 -9.96175 -0.987169 -10.8217 14.1613 8.01174 -2.00073 8.5111 -3.33834 TIMING: 2136000 CPU: 5619.55, 0.00260247/step Wall: 5619.55, 0.00260247/step, 5.68495 hours remaining, 210.089844 MB of memory in use. ENERGY: 2136000 634.9509 1956.1972 1837.0469 102.6759 -212802.8686 18234.4991 0.0000 0.0000 34447.7569 -155589.7417 298.2169 -190037.4987 -155501.9071 299.1243 -7.7148 27.3812 562437.2546 -3.2334 -3.1753 LDB: ============= START OF LOAD BALANCING ============== 5623.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5623.7 LDB: =============== DONE WITH MIGRATION ================ 5623.7 LDB: ============= START OF LOAD BALANCING ============== 5623.96 LDB: Largest compute 5796 load 0.024768 is 20.6% of average load 0.120204 LDB: Average compute 0.001356 is 1.1% of average load 0.120204 LDB: TIME 5623.96 LOAD: AVG 0.120204 MAX 0.169457 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.301 MB LDB: TIME 5623.96 LOAD: AVG 0.120204 MAX 0.169457 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 5623.96 LOAD: AVG 0.120204 MAX 0.169457 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5623.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5623.97 PRESSURE: 2137000 321.717 -12.3065 87.2136 -12.3062 -253.671 76.4832 87.2142 76.4829 -8.73204 GPRESSURE: 2137000 338.474 -89.4543 193.741 -49.992 -165.407 125.048 12.2009 22.3533 -13.318 PRESSAVG: 2137000 2.34691 -1.54633 6.56131 -1.54634 25.2664 -5.0412 6.56136 -5.04121 -40.357 GPRESSAVG: 2137000 1.92448 -1.66395 6.90759 -1.20099 25.482 -5.19274 6.81968 -4.94205 -40.3146 TIMING: 2137000 CPU: 5622.17, 0.00261438/step Wall: 5622.17, 0.00261438/step, 5.71025 hours remaining, 211.304688 MB of memory in use. ENERGY: 2137000 628.4108 1876.2193 1883.8637 101.6603 -213132.4980 18273.6392 0.0000 0.0000 34561.0187 -155807.6860 299.1974 -190368.7047 -155710.9583 299.1734 19.7714 53.2497 562044.5921 -4.2479 -4.3027 PRESSURE: 2138000 127.932 -84.1252 -40.5534 -84.1254 285.493 -50.1671 -40.5529 -50.1676 -15.513 GPRESSURE: 2138000 127.167 -121.213 -94.947 -121.259 361.858 -18.3361 -57.467 -83.8022 6.84865 PRESSAVG: 2138000 14.6114 -20.5577 25.3247 -20.5576 -23.3311 9.72829 25.3247 9.72833 0.930172 GPRESSAVG: 2138000 14.4153 -20.7734 25.2837 -20.8262 -23.2947 9.76694 24.786 10.0329 1.10875 TIMING: 2138000 CPU: 5624.77, 0.00260027/step Wall: 5624.77, 0.00260027/step, 5.6787 hours remaining, 211.507812 MB of memory in use. ENERGY: 2138000 633.2597 1860.9368 1857.3837 104.4033 -213360.9888 18441.4356 0.0000 0.0000 34605.9137 -155857.6560 299.5861 -190463.5697 -155762.8073 298.9726 132.6372 165.2913 561138.8345 -2.5965 -2.5902 PRESSURE: 2139000 45.1654 232.189 -121.058 232.189 -28.3274 181.472 -121.059 181.472 -3.59259 GPRESSURE: 2139000 67.9188 251.877 -194.429 219.453 43.5539 175.037 -74.4813 157.003 9.31913 PRESSAVG: 2139000 -9.58387 -3.56804 -17.384 -3.56803 8.85184 5.39786 -17.384 5.39782 13.5124 GPRESSAVG: 2139000 -9.5509 -3.76226 -17.3258 -2.8614 8.86407 5.22106 -17.3867 5.1525 13.4063 TIMING: 2139000 CPU: 5627.37, 0.00260046/step Wall: 5627.37, 0.00260046/step, 5.67839 hours remaining, 211.507812 MB of memory in use. ENERGY: 2139000 632.9865 1875.1663 1895.0509 121.3194 -213242.4622 18139.5380 0.0000 0.0000 34550.3358 -156028.0654 299.1049 -190578.4011 -155937.2957 298.3051 4.4151 40.2640 560641.9577 4.2601 4.2398 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2140000 WRITING COORDINATES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2140000 -213.595 20.1579 -35.453 20.1584 302.489 36.1322 -35.4525 36.1329 -31.8694 GPRESSURE: 2140000 -136.805 -34.9382 -12.9668 23.0144 316.037 26.3178 -50.6216 72.4063 -14.0045 PRESSAVG: 2140000 -16.9597 -6.04737 4.18554 -6.04735 13.3745 -13.7948 4.18556 -13.7948 0.890937 GPRESSAVG: 2140000 -17.0445 -6.10957 3.86681 -6.29474 13.4971 -13.4373 4.13469 -13.7602 0.689474 TIMING: 2140000 CPU: 5630.02, 0.00265385/step Wall: 5630.02, 0.00265385/step, 5.79424 hours remaining, 211.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140000 649.0707 1908.2963 1836.6091 102.9593 -213249.6835 18403.8736 0.0000 0.0000 34364.1892 -155984.6854 297.4934 -190348.8745 -155889.9161 299.1225 19.0082 55.0758 563207.4887 -0.8981 -0.9526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2140000 WRITING VELOCITIES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5634.17 LDB: ============== END OF LOAD BALANCING =============== 5634.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5634.17 LDB: ============= START OF LOAD BALANCING ============== 5634.43 LDB: Largest compute 5796 load 0.024408 is 20.3% of average load 0.120315 LDB: Average compute 0.001366 is 1.1% of average load 0.120315 LDB: TIME 5634.44 LOAD: AVG 0.120315 MAX 0.166572 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.879 MB LDB: TIME 5634.44 LOAD: AVG 0.120315 MAX 0.166572 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 5634.44 LOAD: AVG 0.120315 MAX 0.166572 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: ============== END OF LOAD BALANCING =============== 5634.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5634.45 PRESSURE: 2141000 425.835 15.4219 -102.143 15.4223 125.431 -41.3741 -102.143 -41.3753 184.83 GPRESSURE: 2141000 470.305 17.4425 -107.037 36.4449 116.758 -51.1675 -126.18 -76.4586 255.973 PRESSAVG: 2141000 -35.2195 -21.0083 -35.7369 -21.0083 -5.95825 -6.55965 -35.7369 -6.55964 53.8616 GPRESSAVG: 2141000 -35.4043 -20.7852 -35.5987 -21.2204 -5.9282 -6.85268 -35.7255 -6.3603 54.0773 TIMING: 2141000 CPU: 5632.64, 0.00261271/step Wall: 5632.64, 0.00261271/step, 5.7037 hours remaining, 210.042969 MB of memory in use. ENERGY: 2141000 654.0267 1900.3009 1859.0208 111.1973 -213448.5682 18514.9437 0.0000 0.0000 34404.4323 -156004.6465 297.8418 -190409.0788 -155914.5816 298.1676 245.3651 281.0119 558817.9286 4.2280 4.2483 PRESSURE: 2142000 -121.343 -91.1059 182.087 -91.1058 -234.502 -50.0365 182.087 -50.0355 -157.588 GPRESSURE: 2142000 -90.9849 -144.388 225.269 -107.38 -200.906 16.3941 124.025 -120.77 -129.822 PRESSAVG: 2142000 16.9855 3.17021 8.33437 3.17022 -32.3422 -22.6574 8.33438 -22.6574 21.6247 GPRESSAVG: 2142000 17.2044 2.6757 8.50372 3.78155 -32.3782 -22.2268 8.11452 -23.1934 21.3862 TIMING: 2142000 CPU: 5635.23, 0.00258904/step Wall: 5635.23, 0.00258904/step, 5.65131 hours remaining, 210.246094 MB of memory in use. ENERGY: 2142000 698.5004 1859.4675 1880.7685 103.3597 -213251.6872 18040.3022 0.0000 0.0000 34342.5156 -156326.7733 297.3058 -190669.2889 -156234.0858 297.9023 -171.1440 -140.5710 560889.2415 2.0893 2.0708 PRESSURE: 2143000 -156.936 -14.2607 -42.2523 -14.2601 405.112 -57.9914 -42.2513 -57.9898 181.984 GPRESSURE: 2143000 -76.8407 50.1275 -39.942 -14.563 386.438 -104.223 -42.7443 -73.0858 222.609 PRESSAVG: 2143000 -0.939202 -8.68332 -13.6997 -8.68336 -14.8626 13.0375 -13.6997 13.0375 26.0461 GPRESSAVG: 2143000 -1.26802 -8.16172 -13.6564 -8.83411 -14.9789 12.9623 -13.6891 13.4543 26.6804 TIMING: 2143000 CPU: 5637.82, 0.00259261/step Wall: 5637.82, 0.00259261/step, 5.65837 hours remaining, 210.246094 MB of memory in use. ENERGY: 2143000 648.1937 1864.3829 1836.7646 116.6749 -213121.3746 18360.2391 0.0000 0.0000 34424.1808 -155870.9386 298.0128 -190295.1194 -155779.8553 297.7560 143.3865 177.4024 561825.2981 3.4148 3.4778 PRESSURE: 2144000 169.842 -4.9031 95.6985 -4.90327 512.483 -192.559 95.6976 -192.559 99.5679 GPRESSURE: 2144000 182.715 -16.0207 33.5479 -34.6941 529.826 -140.161 45.6641 -131.138 169.621 PRESSAVG: 2144000 -8.25071 -1.88624 1.14725 -1.88622 -23.1747 -23.9081 1.14727 -23.9081 13.2613 GPRESSAVG: 2144000 -8.1227 -2.12729 0.929176 -1.97957 -23.0866 -23.9723 1.64792 -23.6817 12.9161 TIMING: 2144000 CPU: 5640.41, 0.00259473/step Wall: 5640.41, 0.00259473/step, 5.66227 hours remaining, 210.246094 MB of memory in use. ENERGY: 2144000 640.3540 1884.2154 1864.1291 105.3722 -213525.6568 18572.5305 0.0000 0.0000 34437.9719 -156021.0838 298.1322 -190459.0557 -155927.9873 298.7922 260.6310 294.0540 560117.1205 -6.0547 -6.0978 LDB: ============= START OF LOAD BALANCING ============== 5644.56 LDB: ============== END OF LOAD BALANCING =============== 5644.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5644.56 LDB: ============= START OF LOAD BALANCING ============== 5644.82 LDB: Largest compute 5796 load 0.024505 is 20.4% of average load 0.120238 LDB: Average compute 0.001358 is 1.1% of average load 0.120238 LDB: TIME 5644.82 LOAD: AVG 0.120238 MAX 0.168029 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.301 MB LDB: TIME 5644.82 LOAD: AVG 0.120238 MAX 0.168029 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 5644.82 LOAD: AVG 0.120238 MAX 0.168029 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: ============== END OF LOAD BALANCING =============== 5644.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5644.83 PRESSURE: 2145000 -44.3238 136.563 -16.9344 136.563 147.967 -74.184 -16.9335 -74.1844 -50.491 GPRESSURE: 2145000 8.29487 97.5391 4.41479 234.439 144.619 -99.6298 -39.1669 -109.985 -4.52142 PRESSAVG: 2145000 2.44292 25.989 12.5486 25.989 -32.6171 -41.0286 12.5486 -41.0287 12.5837 GPRESSAVG: 2145000 2.70698 26.2661 12.716 25.6164 -32.7336 -41.3437 12.4338 -41.1277 12.4739 TIMING: 2145000 CPU: 5643.02, 0.0026084/step Wall: 5643.02, 0.0026084/step, 5.69139 hours remaining, 211.269531 MB of memory in use. ENERGY: 2145000 686.6673 1926.7317 1835.9357 104.6246 -213000.2255 18235.2911 0.0000 0.0000 34672.9316 -155538.0434 300.1662 -190210.9751 -155439.4925 299.1735 17.7173 49.4641 561302.1795 -5.8635 -5.8509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2145000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2145000 WRITING COORDINATES TO RESTART FILE AT STEP 2145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2146000 -167.342 -79.3987 -107.687 -79.3972 251.977 25.2464 -107.687 25.2448 64.0387 GPRESSURE: 2146000 -147.585 -68.109 -164.535 -65.354 298.463 13.1756 -13.7968 -15.0435 105.103 PRESSAVG: 2146000 -0.65251 10.4076 -10.5626 10.4076 5.69956 6.24959 -10.5626 6.24957 -0.415307 GPRESSAVG: 2146000 -0.968313 10.1941 -10.8493 10.9491 5.80864 6.41266 -10.5873 6.17272 -0.255151 TIMING: 2146000 CPU: 5645.66, 0.0026386/step Wall: 5645.66, 0.0026386/step, 5.75655 hours remaining, 211.472656 MB of memory in use. ENERGY: 2146000 638.1063 1895.8067 1848.5165 99.7136 -212567.3181 18026.4235 0.0000 0.0000 34502.2574 -155556.4940 298.6887 -190058.7514 -155455.0153 299.5213 49.5580 85.3272 560634.8628 1.5439 1.5284 PRESSURE: 2147000 38.594 -9.13767 -249.853 -9.13695 30.2489 -102.248 -249.853 -102.246 -33.5487 GPRESSURE: 2147000 85.361 -3.47503 -266.831 -21.0716 22.3939 -95.6884 -287.303 -153.064 45.0192 PRESSAVG: 2147000 48.9994 -4.10594 35.7182 -4.10596 -10.9738 -1.25805 35.7182 -1.258 -29.1577 GPRESSAVG: 2147000 48.7643 -3.80557 35.7805 -4.57288 -11.2498 -1.11941 35.8105 -0.814146 -28.8677 TIMING: 2147000 CPU: 5648.26, 0.00260052/step Wall: 5648.26, 0.00260052/step, 5.67274 hours remaining, 211.472656 MB of memory in use. ENERGY: 2147000 686.5197 1870.2824 1844.3467 103.4926 -213097.2289 18357.9333 0.0000 0.0000 34639.3583 -155595.2957 299.8756 -190234.6540 -155503.3597 299.2056 11.7647 50.9247 562606.9236 2.9559 2.8822 PRESSURE: 2148000 48.8913 -11.1471 125.172 -11.1465 -242.307 168.787 125.174 168.786 -18.0397 GPRESSURE: 2148000 112.335 -64.2352 178.355 -63.16 -177.303 174.114 54.9207 159.315 -39.3549 PRESSAVG: 2148000 23.1303 12.8327 -18.239 12.8327 -7.37237 -12.3335 -18.239 -12.3335 -9.00202 GPRESSAVG: 2148000 23.2029 12.914 -18.6425 13.0425 -7.30626 -12.3918 -18.1843 -12.8908 -8.91172 TIMING: 2148000 CPU: 5650.86, 0.00259729/step Wall: 5650.86, 0.00259729/step, 5.66498 hours remaining, 211.472656 MB of memory in use. ENERGY: 2148000 640.6071 1958.1713 1843.9611 114.1508 -213039.3018 18145.3163 0.0000 0.0000 34771.2651 -155565.8302 301.0175 -190337.0953 -155476.6936 299.4516 -70.4852 -34.7742 562296.7033 2.2520 2.3283 LDB: ============= START OF LOAD BALANCING ============== 5655 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5655 LDB: =============== DONE WITH MIGRATION ================ 5655 LDB: ============= START OF LOAD BALANCING ============== 5655.26 LDB: Largest compute 5796 load 0.023929 is 19.9% of average load 0.120281 LDB: Average compute 0.001358 is 1.1% of average load 0.120281 LDB: TIME 5655.27 LOAD: AVG 0.120281 MAX 0.168716 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 5655.27 LOAD: AVG 0.120281 MAX 0.168716 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 5655.27 LOAD: AVG 0.120281 MAX 0.168716 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: ============== END OF LOAD BALANCING =============== 5655.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5655.27 PRESSURE: 2149000 -155.24 20.392 2.1284 20.3933 37.0819 -16.1266 2.12791 -16.1267 -26.932 GPRESSURE: 2149000 -87.5207 16.9538 -5.87692 67.9717 36.0054 -57.2667 -20.4383 -57.2262 1.29011 PRESSAVG: 2149000 6.15817 14.9592 -38.6282 14.9593 -21.6519 5.56171 -38.6281 5.56174 12.1544 GPRESSAVG: 2149000 6.25729 14.3006 -38.3042 15.1134 -21.2946 5.85311 -38.6425 5.45893 11.6388 TIMING: 2149000 CPU: 5653.47, 0.0026096/step Wall: 5653.47, 0.0026096/step, 5.6911 hours remaining, 211.257812 MB of memory in use. ENERGY: 2149000 642.1512 1843.9168 1832.7204 108.1027 -213081.1277 18245.4602 0.0000 0.0000 34594.0736 -155814.7028 299.4836 -190408.7764 -155727.4278 299.6735 -48.3634 -16.7417 562016.2867 -1.1131 -1.1328 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2150000 WRITING COORDINATES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2150000 192.258 -73.7669 -188.655 -73.7672 -171.556 77.6148 -188.656 77.614 0.827011 GPRESSURE: 2150000 247.002 -19.1389 -165.667 -80.0768 -173.696 126.263 -198.086 86.2336 54.0429 PRESSAVG: 2150000 -25.796 11.5842 -16.7608 11.5842 -2.40529 1.45584 -16.7608 1.45581 27.1523 GPRESSAVG: 2150000 -25.3762 11.8754 -16.3017 11.2901 -2.79447 1.34487 -17.0084 1.58239 27.2017 TIMING: 2150000 CPU: 5656.08, 0.0026137/step Wall: 5656.08, 0.0026137/step, 5.69931 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2150000 662.5649 1916.2207 1839.9369 116.4634 -213270.5812 18177.4666 0.0000 0.0000 34350.7345 -156207.1941 297.3769 -190557.9287 -156109.9538 298.2090 7.1762 42.4496 560137.4699 -0.3497 -0.3230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2150000 WRITING VELOCITIES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2151000 -400.342 -15.9855 -214.646 -15.986 -230.319 46.3847 -214.646 46.3836 -117.341 GPRESSURE: 2151000 -383.224 2.18427 -206.103 12.0275 -204.556 9.36575 -190.634 74.8239 -51.1259 PRESSAVG: 2151000 22.1408 17.5403 -8.89582 17.5403 -28.4384 -16.4243 -8.89583 -16.4243 6.15997 GPRESSAVG: 2151000 21.6932 17.6309 -9.40211 17.4349 -28.2151 -16.8471 -8.53987 -15.9188 6.31933 TIMING: 2151000 CPU: 5658.68, 0.00260029/step Wall: 5658.68, 0.00260029/step, 5.66935 hours remaining, 211.527344 MB of memory in use. ENERGY: 2151000 657.5636 1920.0011 1849.5133 114.4307 -212930.2146 17922.2466 0.0000 0.0000 34571.4962 -155894.9632 299.2881 -190466.4594 -155799.5735 297.8850 -249.3338 -212.9684 562873.9713 -0.0459 -0.0675 PRESSURE: 2152000 1.41108 79.6118 141.218 79.6118 -235.07 79.3758 141.219 79.3759 251.744 GPRESSURE: 2152000 0.272165 54.2455 46.672 67.5634 -165.96 58.9266 146.032 157.47 279.88 PRESSAVG: 2152000 8.54775 23.6671 7.51109 23.6671 8.06564 -18.2975 7.51112 -18.2974 -18.1688 GPRESSAVG: 2152000 8.46563 22.9435 7.74963 23.7838 8.13808 -17.9272 7.29188 -18.4982 -18.4274 TIMING: 2152000 CPU: 5661.28, 0.00259997/step Wall: 5661.28, 0.00259997/step, 5.66793 hours remaining, 211.527344 MB of memory in use. ENERGY: 2152000 633.4872 1901.3236 1840.4477 127.5209 -212878.5562 18135.9927 0.0000 0.0000 34578.7084 -155661.0756 299.3505 -190239.7840 -155563.3274 299.3932 6.0285 38.0641 562550.5371 -0.5185 -0.6079 LDB: ============= START OF LOAD BALANCING ============== 5665.43 LDB: ============== END OF LOAD BALANCING =============== 5665.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5665.43 LDB: ============= START OF LOAD BALANCING ============== 5665.69 LDB: Largest compute 5795 load 0.023748 is 19.8% of average load 0.120242 LDB: Average compute 0.001362 is 1.1% of average load 0.120242 LDB: TIME 5665.69 LOAD: AVG 0.120242 MAX 0.167741 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 5665.69 LOAD: AVG 0.120242 MAX 0.167741 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 5665.69 LOAD: AVG 0.120242 MAX 0.167741 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5665.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5665.7 PRESSURE: 2153000 90.4494 213.033 -32.0466 213.032 -71.7336 46.6961 -32.0464 46.696 -220.237 GPRESSURE: 2153000 94.2224 147.353 24.1439 211.323 -28.4778 219.391 -24.1129 -79.5405 -158.543 PRESSAVG: 2153000 6.10881 2.47562 6.70005 2.47562 10.1992 -18.6898 6.70003 -18.6898 -0.282273 GPRESSAVG: 2153000 6.14017 2.33287 6.80214 2.51282 10.2716 -18.2734 6.55433 -19.0351 -0.0476992 TIMING: 2153000 CPU: 5663.89, 0.00261371/step Wall: 5663.89, 0.00261371/step, 5.69716 hours remaining, 210.175781 MB of memory in use. ENERGY: 2153000 618.3455 1923.1597 1857.5086 95.2335 -212745.8616 17920.1018 0.0000 0.0000 34677.1003 -155654.4121 300.2023 -190331.5124 -155559.7990 299.5389 -67.1737 -30.9329 562330.0467 5.3419 5.4547 PRESSURE: 2154000 168.312 -0.550944 6.19545 -0.551835 -36.3331 32.7471 6.19753 32.7468 -43.4945 GPRESSURE: 2154000 165.047 5.89373 22.0694 17.7841 29.7618 84.5748 -66.107 -23.1271 4.58448 PRESSAVG: 2154000 1.844 13.242 -5.20387 13.242 -15.7105 -42.5279 -5.20391 -42.5279 15.3955 GPRESSAVG: 2154000 1.96007 13.7816 -5.47129 13.0037 -15.77 -42.6116 -4.72996 -42.4868 15.1984 TIMING: 2154000 CPU: 5666.49, 0.00259829/step Wall: 5666.49, 0.00259829/step, 5.66282 hours remaining, 210.375000 MB of memory in use. ENERGY: 2154000 686.1890 1885.9621 1846.1819 107.5514 -213160.2142 18442.8057 0.0000 0.0000 34468.4271 -155723.0969 298.3958 -190191.5240 -155639.3619 299.3406 29.4947 66.4645 563493.6690 0.5097 0.4628 PRESSURE: 2155000 -133.401 -90.6614 149.01 -90.6613 -254.07 -0.542717 149.009 -0.543874 -287.176 GPRESSURE: 2155000 -102.078 -122.208 172.404 -109.359 -203.046 -48.7662 160.873 -49.6765 -265.462 PRESSAVG: 2155000 14.3807 -17.5943 20.9848 -17.5943 -21.8397 -22.722 20.9848 -22.722 12.8159 GPRESSAVG: 2155000 14.4358 -18.1852 20.8925 -17.4907 -21.7873 -22.8226 20.9372 -22.4786 12.8479 TIMING: 2155000 CPU: 5669.09, 0.00259533/step Wall: 5669.09, 0.00259533/step, 5.65565 hours remaining, 210.375000 MB of memory in use. ENERGY: 2155000 683.6520 1868.2366 1835.8837 102.7107 -212915.0040 18036.2908 0.0000 0.0000 34443.3159 -155944.9142 298.1784 -190388.2301 -155855.8014 298.3057 -224.8822 -190.1954 563534.4368 1.7856 1.8321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2155000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2155000 WRITING COORDINATES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2156000 90.0679 -1.058 -45.2185 -1.05814 124.599 69.9804 -45.2187 69.9806 -29.4295 GPRESSURE: 2156000 52.0872 -22.0273 -67.7268 17.6131 253.165 119.199 -27.4749 25.72 -32.2828 PRESSAVG: 2156000 -9.05165 -76.0816 24.5385 -76.0817 -3.55417 22.5267 24.5385 22.5267 22.1567 GPRESSAVG: 2156000 -9.03708 -76.1571 24.7382 -76.0517 -3.29985 22.6121 24.2591 22.7986 21.9 TIMING: 2156000 CPU: 5672.1, 0.0030155/step Wall: 5672.1, 0.0030155/step, 6.57044 hours remaining, 210.375000 MB of memory in use. ENERGY: 2156000 627.9510 1885.2811 1863.2769 105.7611 -213598.1251 18474.4712 0.0000 0.0000 34395.9994 -156245.3845 297.7688 -190641.3839 -156154.2576 297.9299 61.7457 90.9899 561055.8374 3.1836 3.1877 LDB: ============= START OF LOAD BALANCING ============== 5676.25 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5676.25 LDB: =============== DONE WITH MIGRATION ================ 5676.25 LDB: ============= START OF LOAD BALANCING ============== 5676.51 LDB: Largest compute 5796 load 0.024293 is 20.2% of average load 0.120184 LDB: Average compute 0.001360 is 1.1% of average load 0.120184 LDB: TIME 5676.51 LOAD: AVG 0.120184 MAX 0.167917 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 5676.51 LOAD: AVG 0.120184 MAX 0.167917 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: TIME 5676.51 LOAD: AVG 0.120184 MAX 0.167917 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5676.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5676.52 PRESSURE: 2157000 -140.405 -32.0247 -1.18349 -32.0245 133.324 30.2096 -1.18289 30.2103 18.1925 GPRESSURE: 2157000 -104.535 -9.19246 19.7862 -12.1814 161.926 -11.1712 -74.092 50.0509 43.8824 PRESSAVG: 2157000 -25.1115 -24.6085 12.3795 -24.6085 46.3298 -2.42874 12.3795 -2.42872 -11.2458 GPRESSAVG: 2157000 -25.1505 -24.3644 12.2355 -24.6337 46.1174 -2.45319 12.0431 -2.5124 -10.9143 TIMING: 2157000 CPU: 5674.71, 0.00260323/step Wall: 5674.71, 0.00260323/step, 5.67142 hours remaining, 210.929688 MB of memory in use. ENERGY: 2157000 632.4728 1857.5769 1865.7305 106.6326 -213413.1745 18302.0848 0.0000 0.0000 34609.1604 -156039.5166 299.6142 -190648.6770 -155938.2633 298.4751 3.7040 33.7580 561809.2055 3.3242 3.3509 PRESSURE: 2158000 64.5636 61.4471 -59.2131 61.4457 -55.9058 33.3106 -59.2144 33.3119 -39.8341 GPRESSURE: 2158000 93.6053 88.2524 -123.797 -2.98122 -28.8921 70.516 -39.7777 -15.1228 2.79688 PRESSAVG: 2158000 -19.1935 0.881567 16.4699 0.881553 14.9243 -8.96242 16.4699 -8.96243 14.6356 GPRESSAVG: 2158000 -19.3946 1.40298 16.891 0.471726 14.9637 -8.71454 16.8425 -9.06961 14.6564 TIMING: 2158000 CPU: 5677.3, 0.00259294/step Wall: 5677.3, 0.00259294/step, 5.6483 hours remaining, 211.000000 MB of memory in use. ENERGY: 2158000 628.8724 1883.9921 1868.4626 125.7662 -213087.6024 18195.6451 0.0000 0.0000 34596.6413 -155788.2228 299.5058 -190384.8641 -155695.0339 298.6103 -10.3921 22.5034 561101.7038 3.4555 3.4085 PRESSURE: 2159000 -23.382 66.2572 -75.7222 66.258 4.06446 186.646 -75.7237 186.645 -21.5307 GPRESSURE: 2159000 -56.495 92.3294 -142.69 65.0365 94.8381 211.045 29.1186 164.945 25.8863 PRESSAVG: 2159000 -22.3851 -0.177369 18.7639 -0.177395 28.5018 -11.6311 18.7638 -11.6311 7.01964 GPRESSAVG: 2159000 -22.0437 -0.439305 17.9514 -0.212376 28.357 -12.0155 18.8642 -11.6871 6.96158 TIMING: 2159000 CPU: 5679.89, 0.00259427/step Wall: 5679.89, 0.00259427/step, 5.65047 hours remaining, 211.000000 MB of memory in use. ENERGY: 2159000 656.2173 1843.9268 1854.4762 111.1381 -213088.4067 18274.6413 0.0000 0.0000 34599.2078 -155748.7992 299.5280 -190348.0070 -155655.5036 298.9367 -13.6161 21.4098 561376.4714 4.3788 4.4250 PRESSURE: 2160000 86.6379 -19.3982 -48.2819 -19.3975 -287.774 -64.5119 -48.2816 -64.513 -35.6204 GPRESSURE: 2160000 118.512 -41.9034 7.77769 25.214 -222.137 -14.2311 -36.9473 -143.344 -25.5093 PRESSAVG: 2160000 10.4301 9.35873 1.75151 9.35877 -0.355232 3.08796 1.75149 3.08798 -3.48296 GPRESSAVG: 2160000 10.1386 8.56994 2.02375 9.73935 -0.270251 3.04083 1.43371 3.64582 -3.57388 TIMING: 2160000 CPU: 5682.49, 0.00259747/step Wall: 5682.49, 0.00259747/step, 5.65672 hours remaining, 211.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160000 655.8723 1908.3179 1850.0668 100.1755 -212930.1381 18113.6218 0.0000 0.0000 34842.8436 -155459.2403 301.6372 -190302.0839 -155359.1763 299.7082 -78.9187 -43.0449 562194.3861 2.1973 2.0982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2160000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2160000 WRITING COORDINATES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5686.67 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5686.67 LDB: =============== DONE WITH MIGRATION ================ 5686.67 LDB: ============= START OF LOAD BALANCING ============== 5686.93 LDB: Largest compute 5796 load 0.023477 is 19.5% of average load 0.120251 LDB: Average compute 0.001351 is 1.1% of average load 0.120251 LDB: TIME 5686.93 LOAD: AVG 0.120251 MAX 0.170427 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.734 MB LDB: TIME 5686.93 LOAD: AVG 0.120251 MAX 0.170427 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: TIME 5686.93 LOAD: AVG 0.120251 MAX 0.170427 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5686.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5686.94 PRESSURE: 2161000 -158.426 -55.7848 -92.6981 -55.7844 -333.297 4.76966 -92.6988 4.76963 -236.83 GPRESSURE: 2161000 -132.617 -65.1605 -108.016 -38.2071 -279.269 -55.4564 -58.412 40.2716 -216.155 PRESSAVG: 2161000 -5.31833 -42.4104 -17.5177 -42.4104 -20.3512 16.8536 -17.5177 16.8536 17.5019 GPRESSAVG: 2161000 -5.35571 -42.5782 -17.3357 -42.5598 -20.5389 17.4839 -17.3793 16.5108 17.9753 TIMING: 2161000 CPU: 5685.13, 0.00263911/step Wall: 5685.13, 0.00263911/step, 5.74666 hours remaining, 211.269531 MB of memory in use. ENERGY: 2161000 606.3149 1880.4525 1839.1767 107.8902 -212452.7908 17676.8688 0.0000 0.0000 34714.2133 -155627.8745 300.5236 -190342.0878 -155529.3447 299.9097 -242.8510 -209.3470 561455.5374 -2.7225 -2.6398 PRESSURE: 2162000 -147.217 195.06 -68.4552 195.059 34.3245 -41.9201 -68.4556 -41.92 -312.522 GPRESSURE: 2162000 -154.375 167.237 -85.7541 202.974 87.8528 -1.02444 -91.8404 -44.0114 -248.357 PRESSAVG: 2162000 -46.376 4.49144 22.0707 4.49143 41.2053 45.3076 22.0708 45.3076 0.637737 GPRESSAVG: 2162000 -45.9208 4.80204 21.9491 4.50856 41.2658 45.2881 22.0267 45.476 0.388642 TIMING: 2162000 CPU: 5687.72, 0.00259087/step Wall: 5687.72, 0.00259087/step, 5.64091 hours remaining, 211.468750 MB of memory in use. ENERGY: 2162000 634.3403 1858.8150 1835.4501 107.4598 -212661.4778 17821.3769 0.0000 0.0000 34479.4063 -155924.6294 298.4909 -190404.0357 -155829.9754 299.1753 -141.8046 -104.9597 561384.1789 -1.5110 -1.4221 PRESSURE: 2163000 -384.415 89.4772 -136.389 89.477 199.871 66.9532 -136.389 66.9518 -12.2133 GPRESSURE: 2163000 -314.429 8.38086 -151.446 76.2232 194.717 60.112 -102.513 82.5505 37.4519 PRESSAVG: 2163000 -18.6222 -0.587214 -13.6309 -0.587245 42.2592 -3.95554 -13.6309 -3.95554 -5.89654 GPRESSAVG: 2163000 -18.885 -0.757317 -14.1755 -0.517811 42.314 -4.10633 -13.4325 -4.22932 -5.46427 TIMING: 2163000 CPU: 5690.31, 0.00258922/step Wall: 5690.31, 0.00258922/step, 5.63658 hours remaining, 211.468750 MB of memory in use. ENERGY: 2163000 644.4357 1854.4522 1844.8572 112.4502 -212964.4957 18161.2969 0.0000 0.0000 34416.2697 -155930.7338 297.9443 -190347.0035 -155840.1336 298.4070 -65.5859 -27.4203 561816.4503 5.9135 5.9882 PRESSURE: 2164000 -202.465 21.3191 -115.067 21.3189 143.196 -29.2427 -115.067 -29.2422 -219.931 GPRESSURE: 2164000 -216.851 -28.654 -168.701 12.1401 171.58 5.45507 -24.9238 -64.445 -123.72 PRESSAVG: 2164000 15.4576 36.8899 23.3158 36.8899 2.61639 -3.91381 23.3158 -3.91378 -13.4701 GPRESSAVG: 2164000 15.4797 36.83 24.0097 37.0136 2.76846 -4.17674 23.3956 -3.59875 -13.5011 TIMING: 2164000 CPU: 5692.9, 0.00259375/step Wall: 5692.9, 0.00259375/step, 5.64573 hours remaining, 211.468750 MB of memory in use. ENERGY: 2164000 650.6599 1891.4125 1872.8719 108.1256 -212895.1955 18051.5325 0.0000 0.0000 34482.8168 -155837.7763 298.5204 -190320.5931 -155743.9068 298.9636 -93.0665 -56.3304 562095.0049 1.5346 1.5824 LDB: ============= START OF LOAD BALANCING ============== 5697.04 LDB: ============== END OF LOAD BALANCING =============== 5697.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5697.05 LDB: ============= START OF LOAD BALANCING ============== 5697.31 LDB: Largest compute 5795 load 0.023613 is 19.6% of average load 0.120249 LDB: Average compute 0.001355 is 1.1% of average load 0.120249 LDB: TIME 5697.31 LOAD: AVG 0.120249 MAX 0.168987 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 5697.31 LOAD: AVG 0.120249 MAX 0.168987 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 5697.31 LOAD: AVG 0.120249 MAX 0.168987 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5697.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5697.32 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2165000 WRITING COORDINATES TO RESTART FILE AT STEP 2165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2165000 -68.3356 85.3204 -31.0915 85.3196 32.1969 148.94 -31.092 148.942 33.2192 GPRESSURE: 2165000 -47.6325 137.241 -41.35 54.1294 108.905 257.6 43.3032 51.0661 35.1212 PRESSAVG: 2165000 -17.837 -5.77547 15.4305 -5.77549 0.41838 12.6407 15.4305 12.6407 23.7443 GPRESSAVG: 2165000 -17.838 -5.86232 15.561 -5.73676 0.407862 12.5981 15.8226 12.8713 23.7368 TIMING: 2165000 CPU: 5695.54, 0.00263251/step Wall: 5695.54, 0.00263251/step, 5.72936 hours remaining, 212.164062 MB of memory in use. ENERGY: 2165000 653.1570 1900.1576 1854.8433 110.7189 -213052.8738 18186.5685 0.0000 0.0000 34276.5161 -156070.9124 296.7344 -190347.4286 -155971.9639 298.7714 -0.9732 32.1311 561790.6655 2.1086 2.1022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2165000 PRESSURE: 2166000 155.047 47.966 -2.25794 47.966 98.1424 30.1367 -2.25812 30.1361 84.8532 GPRESSURE: 2166000 114.948 -23.2977 -36.9383 140.708 136.153 -2.89706 -15.2802 72.4425 185.957 PRESSAVG: 2166000 -18.1209 7.20681 -48.8099 7.20682 -2.68227 9.21343 -48.81 9.21344 21.4842 GPRESSAVG: 2166000 -18.2488 7.33142 -49.4928 7.09967 -2.86379 9.28059 -48.8443 9.01066 21.8591 TIMING: 2166000 CPU: 5698.13, 0.00259194/step Wall: 5698.13, 0.00259194/step, 5.64035 hours remaining, 212.164062 MB of memory in use. ENERGY: 2166000 679.3824 1911.1368 1872.2885 99.9440 -213258.8132 18461.3950 0.0000 0.0000 34454.6199 -155780.0468 298.2763 -190234.6667 -155691.8761 298.7833 112.6808 145.6862 561591.4198 0.2270 0.2488 PRESSURE: 2167000 -93.6282 -41.1846 41.7768 -41.1848 -215.769 -42.4061 41.7777 -42.4069 -123.877 GPRESSURE: 2167000 -24.2072 -14.26 53.0135 -135.992 -185.002 -2.79253 69.128 92.7955 -114.867 PRESSAVG: 2167000 -8.67352 -9.6787 -7.09384 -9.67866 -1.99135 -5.87419 -7.09386 -5.87422 -7.41966 GPRESSAVG: 2167000 -8.54208 -10.1302 -7.14746 -9.6125 -1.64594 -5.57735 -7.17314 -6.16851 -7.50137 TIMING: 2167000 CPU: 5700.72, 0.0025891/step Wall: 5700.72, 0.0025891/step, 5.63344 hours remaining, 212.164062 MB of memory in use. ENERGY: 2167000 625.9442 1862.3743 1845.7539 112.4322 -212681.2133 17869.2413 0.0000 0.0000 34397.1122 -155968.3551 297.7784 -190365.4674 -155865.1395 299.2486 -144.4244 -108.0252 562077.6408 -6.0282 -5.8965 PRESSURE: 2168000 -172.92 88.632 -95.6874 88.6323 -81.8964 96.4586 -95.6857 96.4581 20.543 GPRESSURE: 2168000 -121.495 81.408 -122.4 137.45 -79.4369 69.1852 -159.621 31.0599 75.0404 PRESSAVG: 2168000 37.986 -24.6969 -13.5553 -24.6969 -40.9655 12.8649 -13.5554 12.865 11.5065 GPRESSAVG: 2168000 37.9787 -24.2838 -13.6081 -24.731 -40.7984 12.7974 -13.3348 12.9185 11.3625 TIMING: 2168000 CPU: 5703.31, 0.00259423/step Wall: 5703.31, 0.00259423/step, 5.64388 hours remaining, 212.164062 MB of memory in use. ENERGY: 2168000 635.7410 1835.6406 1836.8714 90.6783 -212968.6740 18134.3439 0.0000 0.0000 34548.0347 -155887.3639 299.0850 -190435.3986 -155786.8720 298.7448 -78.0911 -41.9637 562104.6910 2.8423 2.8476 LDB: ============= START OF LOAD BALANCING ============== 5707.46 LDB: ============== END OF LOAD BALANCING =============== 5707.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5707.46 LDB: ============= START OF LOAD BALANCING ============== 5707.72 LDB: Largest compute 5795 load 0.023322 is 19.4% of average load 0.120160 LDB: Average compute 0.001359 is 1.1% of average load 0.120160 LDB: TIME 5707.72 LOAD: AVG 0.12016 MAX 0.170803 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.191 MB LDB: TIME 5707.72 LOAD: AVG 0.12016 MAX 0.170803 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: TIME 5707.72 LOAD: AVG 0.12016 MAX 0.170803 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5707.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5707.73 PRESSURE: 2169000 122.809 22.5077 -28.3359 22.5069 26.0598 -175.041 -28.3358 -175.04 117.189 GPRESSURE: 2169000 188.768 37.0247 -40.8245 -55.9246 48.2163 -146.527 -82.7225 -167.883 133.166 PRESSAVG: 2169000 16.5446 3.33572 25.0665 3.3357 0.961935 30.6897 25.0665 30.6897 -22.1823 GPRESSAVG: 2169000 16.2351 3.03136 25.0984 3.19377 0.955911 30.2161 24.7886 30.8191 -21.8674 TIMING: 2169000 CPU: 5705.92, 0.00261067/step Wall: 5705.92, 0.00261067/step, 5.67893 hours remaining, 211.074219 MB of memory in use. ENERGY: 2169000 598.7389 1904.7545 1841.1087 95.6175 -212863.6530 18252.6825 0.0000 0.0000 34822.5942 -155348.1567 301.4619 -190170.7509 -155246.0295 299.7968 88.6859 123.3837 562796.1007 -1.5586 -1.5588 PRESSURE: 2170000 -441.467 -133.373 -10.4901 -133.373 -123.447 -47.1951 -10.489 -47.1937 -177.014 GPRESSURE: 2170000 -314.934 -215.323 -9.22525 -85.2646 -142.502 -95.61 -136.157 -11.2179 -175.61 PRESSAVG: 2170000 10.3449 2.05649 6.37712 2.0565 -1.10193 13.8961 6.3771 13.8961 -34.1832 GPRESSAVG: 2170000 10.5652 1.87783 6.12653 1.75657 -1.31419 13.9181 6.43133 13.7441 -34.1003 TIMING: 2170000 CPU: 5708.52, 0.00259952/step Wall: 5708.52, 0.00259952/step, 5.65395 hours remaining, 211.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170000 597.6977 1864.5883 1854.5677 98.4327 -212061.4299 17633.6391 0.0000 0.0000 34785.2237 -155227.2806 301.1384 -190012.5043 -155128.1588 299.9918 -247.3091 -211.0155 564012.6350 -8.3134 -8.2831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2170000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2170000 WRITING COORDINATES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2171000 -39.0658 121.666 -124.792 121.666 -70.6257 -46.765 -124.793 -46.7655 34.8744 GPRESSURE: 2171000 7.89126 116.838 -164.072 145.527 -43.2237 -97.3848 -116.321 -58.7436 49.9876 PRESSAVG: 2171000 7.06031 -23.8732 5.58302 -23.8732 15.9084 -4.62475 5.583 -4.62472 -25.5895 GPRESSAVG: 2171000 7.08197 -23.9931 5.912 -23.5697 15.906 -4.19683 5.73846 -4.37294 -25.7137 TIMING: 2171000 CPU: 5713, 0.00447437/step Wall: 5713, 0.00447437/step, 9.73052 hours remaining, 211.074219 MB of memory in use. ENERGY: 2171000 635.8672 1920.6126 1848.2610 107.3350 -212195.2005 17954.7486 0.0000 0.0000 34726.5960 -155001.7801 300.6308 -189728.3761 -154903.8095 300.5766 -24.9390 4.8851 564644.6754 -0.8736 -0.9086 PRESSURE: 2172000 103.33 -104.212 -23.0802 -104.211 12.3616 155.605 -23.0803 155.605 -176.934 GPRESSURE: 2172000 158.979 -177.067 -23.2705 -113.07 -24.1837 173.434 15.5409 209.92 -99.2795 PRESSAVG: 2172000 -6.50064 3.9646 -2.29459 3.9646 12.4322 7.4176 -2.29455 7.41756 -6.57471 GPRESSAVG: 2172000 -6.52841 3.81766 -2.06216 3.85447 12.6568 7.23857 -2.52997 7.37851 -6.52581 TIMING: 2172000 CPU: 5715.59, 0.00258985/step Wall: 5715.59, 0.00258985/step, 5.63149 hours remaining, 211.074219 MB of memory in use. ENERGY: 2172000 638.6247 1872.3196 1862.3625 103.8887 -212831.2316 18196.0868 0.0000 0.0000 34746.6043 -155411.3451 300.8040 -190157.9494 -155319.9193 300.2312 -20.4144 11.8386 564335.2871 -0.2144 -0.1325 LDB: ============= START OF LOAD BALANCING ============== 5719.73 LDB: ============== END OF LOAD BALANCING =============== 5719.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5719.73 LDB: ============= START OF LOAD BALANCING ============== 5719.99 LDB: Largest compute 5795 load 0.023904 is 19.9% of average load 0.120238 LDB: Average compute 0.001363 is 1.1% of average load 0.120238 LDB: TIME 5720 LOAD: AVG 0.120238 MAX 0.170367 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.453 MB LDB: TIME 5720 LOAD: AVG 0.120238 MAX 0.170367 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 5720 LOAD: AVG 0.120238 MAX 0.170367 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5720 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5720 PRESSURE: 2173000 -314.216 -151.861 192.19 -151.861 -258.17 -10.7039 192.19 -10.7034 108.09 GPRESSURE: 2173000 -228.434 -70.7155 200.094 -198.668 -240.885 -46.108 185.845 99.5079 104.773 PRESSAVG: 2173000 -12.3907 -3.76655 -19.3619 -3.76656 -2.65593 -19.4324 -19.3619 -19.4323 11.0071 GPRESSAVG: 2173000 -12.3429 -3.78094 -19.5758 -3.3726 -2.57065 -19.6366 -19.0219 -19.7603 11.0617 TIMING: 2173000 CPU: 5718.19, 0.0026074/step Wall: 5718.19, 0.0026074/step, 5.66892 hours remaining, 211.527344 MB of memory in use. ENERGY: 2173000 614.8735 1883.1755 1863.3818 115.6796 -212499.4212 17851.3406 0.0000 0.0000 34401.8456 -155769.1245 297.8194 -190170.9701 -155670.2646 299.4625 -154.7654 -121.5152 562714.2963 -1.3465 -1.2840 PRESSURE: 2174000 -18.5905 61.5816 -18.5553 61.5821 -56.5496 -24.2223 -18.5558 -24.2213 -465.698 GPRESSURE: 2174000 -2.9359 125.399 -64.7262 20.7065 -24.5547 30.0654 -70.861 -129.607 -408.678 PRESSAVG: 2174000 11.7776 -3.82013 -4.08036 -3.82012 -2.65103 10.871 -4.08035 10.8709 4.71842 GPRESSAVG: 2174000 11.8047 -3.82131 -4.20499 -4.02968 -2.99596 11.0605 -4.11561 11.2623 4.74581 TIMING: 2174000 CPU: 5720.79, 0.0025946/step Wall: 5720.79, 0.0025946/step, 5.64037 hours remaining, 211.730469 MB of memory in use. ENERGY: 2174000 638.4463 1845.4492 1827.9465 110.3255 -213022.7284 18060.8167 0.0000 0.0000 34405.1161 -156134.6280 297.8477 -190539.7441 -156039.6153 298.4199 -180.2794 -145.3894 562117.6544 4.6150 4.5182 PRESSURE: 2175000 -1.54384 51.9419 45.4372 51.942 10.0301 167.379 45.4378 167.377 -172.386 GPRESSURE: 2175000 28.5701 87.4508 -24.7062 50.8011 73.0022 176.756 16.5827 165.417 -155.551 PRESSAVG: 2175000 18.8395 28.8262 18.7338 28.8262 19.6766 -10.0603 18.7338 -10.0603 -35.7952 GPRESSAVG: 2175000 18.5702 29.4504 18.9874 28.8487 19.9341 -10.2123 18.6522 -10.2799 -35.8931 TIMING: 2175000 CPU: 5723.39, 0.00259608/step Wall: 5723.39, 0.00259608/step, 5.64287 hours remaining, 211.730469 MB of memory in use. ENERGY: 2175000 618.5473 1841.8236 1837.6615 98.6711 -213147.8910 18146.2956 0.0000 0.0000 34631.8830 -155973.0089 299.8109 -190604.8919 -155874.2568 298.2415 -54.6332 -17.9928 562085.4863 0.9070 0.8704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2175000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2175000 WRITING COORDINATES TO RESTART FILE AT STEP 2175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2176000 -357.534 -64.8789 113.198 -64.8796 -33.9892 202.217 113.199 202.216 -175.244 GPRESSURE: 2176000 -301.461 -30.8374 96.5565 -70.012 2.21116 196.187 180.788 147.89 -155.712 PRESSAVG: 2176000 9.52571 -31.6562 -18.0793 -31.6562 -8.24164 6.16716 -18.0793 6.16719 5.10826 GPRESSAVG: 2176000 9.55002 -31.9302 -18.2042 -31.7468 -8.10054 6.61635 -18.0079 5.97415 5.11216 TIMING: 2176000 CPU: 5726.15, 0.0027626/step Wall: 5726.15, 0.0027626/step, 6.00406 hours remaining, 211.730469 MB of memory in use. ENERGY: 2176000 626.4263 1882.1981 1845.8823 97.0881 -212388.4360 17791.3068 0.0000 0.0000 34346.0975 -155799.4369 297.3368 -190145.5344 -155697.9210 298.7354 -188.9223 -151.6539 562351.6191 2.1308 2.1872 LDB: ============= START OF LOAD BALANCING ============== 5730.29 LDB: ============== END OF LOAD BALANCING =============== 5730.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5730.29 LDB: ============= START OF LOAD BALANCING ============== 5730.55 LDB: Largest compute 5796 load 0.023662 is 19.7% of average load 0.120243 LDB: Average compute 0.001353 is 1.1% of average load 0.120243 LDB: TIME 5730.56 LOAD: AVG 0.120243 MAX 0.172953 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.367 MB LDB: TIME 5730.56 LOAD: AVG 0.120243 MAX 0.172953 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.57 MB LDB: TIME 5730.56 LOAD: AVG 0.120243 MAX 0.172953 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5730.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5730.56 PRESSURE: 2177000 -89.7476 29.8814 62.1417 29.8817 3.39802 -79.818 62.1421 -79.8175 110.492 GPRESSURE: 2177000 -86.8791 56.4934 143.581 21.0939 76.9243 -38.2139 50.0463 -160.591 134.913 PRESSAVG: 2177000 9.5498 -7.32959 24.237 -7.32957 9.0525 -10.9282 24.237 -10.9282 -2.83028 GPRESSAVG: 2177000 9.28704 -7.46395 24.1659 -7.15228 9.2177 -10.5935 23.7816 -10.8197 -2.94335 TIMING: 2177000 CPU: 5728.76, 0.0026107/step Wall: 5728.76, 0.0026107/step, 5.6732 hours remaining, 211.328125 MB of memory in use. ENERGY: 2177000 653.6116 1847.5053 1859.8625 105.0813 -212693.5267 18145.6952 0.0000 0.0000 34823.9992 -155257.7716 301.4740 -190081.7708 -155163.3545 299.9839 8.0473 41.6529 562217.8126 5.2573 5.1871 PRESSURE: 2178000 -282.299 -15.8373 152.528 -15.8372 -105.528 30.184 152.529 30.1827 -343.164 GPRESSURE: 2178000 -256.807 0.356249 182.869 -71.4106 -91.1203 30.9261 145.828 -55.9309 -283.458 PRESSAVG: 2178000 -4.62614 42.3743 1.45509 42.3743 30.3362 33.1828 1.45509 33.1828 -8.01333 GPRESSAVG: 2178000 -4.5215 42.7497 1.46371 42.2377 29.9692 32.9239 1.59084 33.4987 -7.87734 TIMING: 2178000 CPU: 5731.35, 0.00259561/step Wall: 5731.35, 0.00259561/step, 5.63968 hours remaining, 211.328125 MB of memory in use. ENERGY: 2178000 656.1884 1821.1715 1874.3916 105.5362 -212382.7027 17805.9878 0.0000 0.0000 34705.1931 -155414.2341 300.4455 -190119.4272 -155323.7271 300.4989 -243.6637 -210.4616 562476.2247 5.8989 5.8568 PRESSURE: 2179000 45.3527 -46.0601 -147.282 -46.0596 -312.172 148.01 -147.283 148.01 170.052 GPRESSURE: 2179000 67.0803 -9.55311 -138.855 -52.0622 -324.379 109.358 -138.132 124.816 247.583 PRESSAVG: 2179000 4.19753 1.29522 -16.1106 1.29518 15.323 3.87162 -16.1106 3.8716 -19.666 GPRESSAVG: 2179000 4.06527 1.26818 -15.976 1.44319 15.3712 4.03599 -16.0506 3.59691 -19.8366 TIMING: 2179000 CPU: 5733.95, 0.00259403/step Wall: 5733.95, 0.00259403/step, 5.63553 hours remaining, 211.328125 MB of memory in use. ENERGY: 2179000 660.6799 1902.2874 1851.1851 117.0816 -213194.9055 18366.2232 0.0000 0.0000 34447.4446 -155850.0037 298.2142 -190297.4483 -155753.8283 300.0004 -32.2558 -3.2386 562644.5995 -0.0485 -0.1334 PRESSURE: 2180000 307.128 53.1811 50.5309 53.1811 458.254 -17.5586 50.5317 -17.5585 235.541 GPRESSURE: 2180000 330.165 144.459 85.2444 97.5901 476.402 33.9382 4.13806 -33.9302 293.315 PRESSAVG: 2180000 -15.9639 -12.943 -30.595 -12.943 7.80671 -6.23 -30.595 -6.23003 17.024 GPRESSAVG: 2180000 -15.7853 -12.8 -30.8844 -12.9626 7.86244 -6.07945 -30.2075 -6.03309 16.7224 TIMING: 2180000 CPU: 5736.54, 0.00258927/step Wall: 5736.54, 0.00258927/step, 5.62448 hours remaining, 211.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180000 630.0773 1943.1973 1849.4515 106.5116 -213808.0940 18850.5587 0.0000 0.0000 34621.6753 -155806.6223 299.7225 -190428.2976 -155718.8804 299.2036 333.6414 366.6272 559808.9657 2.9556 2.9332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2180000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2180000 WRITING COORDINATES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5740.92 LDB: ============== END OF LOAD BALANCING =============== 5740.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5740.92 LDB: ============= START OF LOAD BALANCING ============== 5741.18 LDB: Largest compute 5796 load 0.023755 is 19.8% of average load 0.120202 LDB: Average compute 0.001360 is 1.1% of average load 0.120202 LDB: TIME 5741.18 LOAD: AVG 0.120202 MAX 0.171705 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 5741.18 LOAD: AVG 0.120202 MAX 0.171705 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 5741.18 LOAD: AVG 0.120202 MAX 0.171705 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5741.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5741.19 PRESSURE: 2181000 386.176 -141.399 -116.823 -141.398 140.501 100.606 -116.822 100.606 -101.557 GPRESSURE: 2181000 357.031 -156.108 -109.407 -104.31 259.235 113.299 -86.242 132.665 -88.646 PRESSAVG: 2181000 9.88454 -13.7251 -4.90042 -13.7251 21.4484 19.2556 -4.90039 19.2556 -30.3727 GPRESSAVG: 2181000 9.68485 -13.8679 -4.73111 -13.443 21.3882 19.2229 -5.09967 19.174 -30.3769 TIMING: 2181000 CPU: 5739.39, 0.00285442/step Wall: 5739.39, 0.00285442/step, 6.19965 hours remaining, 213.839844 MB of memory in use. ENERGY: 2181000 616.6537 1906.6570 1837.5470 107.2076 -212859.5576 18263.6297 0.0000 0.0000 34488.3271 -155639.5355 298.5681 -190127.8626 -155547.2363 299.3386 141.7067 175.8734 561643.0699 0.3201 0.2321 PRESSURE: 2182000 94.9276 -138.631 18.1104 -138.631 -22.2003 13.8487 18.1109 13.85 -21.3697 GPRESSURE: 2182000 129.132 -135.143 61.8207 -39.287 -40.7424 67.9087 55.5279 -15.3569 49.9817 PRESSAVG: 2182000 1.77287 36.505 -11.4046 36.505 -20.1297 30.2615 -11.4046 30.2614 18.6525 GPRESSAVG: 2182000 1.48726 36.1577 -11.3965 36.358 -19.8891 30.1167 -11.1863 30.2397 18.704 TIMING: 2182000 CPU: 5741.99, 0.00260313/step Wall: 5741.99, 0.00260313/step, 5.65313 hours remaining, 213.910156 MB of memory in use. ENERGY: 2182000 607.2862 1876.2365 1840.7009 111.3932 -212896.8782 18371.1742 0.0000 0.0000 34743.1837 -155346.9035 300.7744 -190090.0873 -155252.4746 299.6385 17.1192 46.1237 562332.1879 0.0986 0.1007 PRESSURE: 2183000 10.4542 -259.705 49.5429 -259.706 23.4498 -185.289 49.5427 -185.289 -72.7528 GPRESSURE: 2183000 58.6339 -227.741 30.3297 -225.609 20.1844 -240.703 76.6608 -200.059 -26.2946 PRESSAVG: 2183000 -12.5955 25.7845 6.83537 25.7845 48.424 -40.9973 6.83541 -40.9973 -33.462 GPRESSAVG: 2183000 -12.3072 25.9121 6.96725 25.9713 48.3157 -40.9637 6.48613 -40.7125 -33.5547 TIMING: 2183000 CPU: 5744.6, 0.00260214/step Wall: 5744.6, 0.00260214/step, 5.65026 hours remaining, 213.910156 MB of memory in use. ENERGY: 2183000 654.3637 1932.6975 1852.2270 109.2389 -212841.8179 18208.1438 0.0000 0.0000 34741.5874 -155343.5596 300.7606 -190085.1469 -155247.6744 300.2152 -12.9496 17.5079 562488.1844 0.7888 0.8179 PRESSURE: 2184000 49.7558 115.262 -157.105 115.262 -400.056 -119.738 -157.106 -119.737 -20.779 GPRESSURE: 2184000 94.8624 34.9823 -4.82427 152.605 -429.622 -5.68591 -216.148 -212.289 63.1491 PRESSAVG: 2184000 24.9485 17.2787 -37.5714 17.2787 -36.2046 -13.6253 -37.5714 -13.6253 9.79994 GPRESSAVG: 2184000 24.9541 17.5366 -37.5396 17.2689 -36.1471 -13.3184 -37.8612 -13.9927 9.71407 TIMING: 2184000 CPU: 5747.2, 0.00260192/step Wall: 5747.2, 0.00260192/step, 5.64906 hours remaining, 213.910156 MB of memory in use. ENERGY: 2184000 632.0606 1944.4069 1858.7748 108.8170 -212483.2510 17829.0284 0.0000 0.0000 34572.9819 -155537.1814 299.3010 -190110.1632 -155437.4797 300.3322 -123.6929 -90.5368 561584.3406 -0.4854 -0.4930 LDB: ============= START OF LOAD BALANCING ============== 5751.34 LDB: ============== END OF LOAD BALANCING =============== 5751.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5751.35 LDB: ============= START OF LOAD BALANCING ============== 5751.61 LDB: Largest compute 5796 load 0.023447 is 19.5% of average load 0.120173 LDB: Average compute 0.001354 is 1.1% of average load 0.120173 LDB: TIME 5751.61 LOAD: AVG 0.120173 MAX 0.169244 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 5751.61 LOAD: AVG 0.120173 MAX 0.169244 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: TIME 5751.61 LOAD: AVG 0.120173 MAX 0.169244 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5751.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5751.62 PRESSURE: 2185000 -184.636 22.9484 79.2524 22.9485 106.226 -185.047 79.253 -185.047 -136.297 GPRESSURE: 2185000 -186.035 -31.3037 121.021 -8.98553 125.925 -178.882 116.366 -145.097 -62.5585 PRESSAVG: 2185000 -4.41909 -16.5414 -16.9732 -16.5414 22.2875 8.91089 -16.9732 8.91091 -26.4652 GPRESSAVG: 2185000 -4.4037 -16.5384 -17.2375 -17.0565 22.1727 8.40983 -16.6222 9.53315 -26.6027 TIMING: 2185000 CPU: 5749.81, 0.00261264/step Wall: 5749.81, 0.00261264/step, 5.6716 hours remaining, 212.609375 MB of memory in use. ENERGY: 2185000 676.4184 1933.3684 1850.4789 107.0331 -212753.0591 18138.5066 0.0000 0.0000 34546.5255 -155500.7281 299.0719 -190047.2537 -155400.2806 299.9675 -71.5690 -40.8897 562561.1511 -2.8656 -2.9446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2185000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2185000 WRITING COORDINATES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2186000 241.007 78.4697 -15.4541 78.4685 73.7402 -160.376 -15.4561 -160.378 -215.506 GPRESSURE: 2186000 258.343 35.1202 -106.684 100.04 114.025 -125.181 -83.124 -94.8805 -176.938 PRESSAVG: 2186000 0.691941 -23.0266 -4.09736 -23.0266 -26.4179 -11.0513 -4.09738 -11.0513 22.268 GPRESSAVG: 2186000 0.803569 -23.1983 -4.45244 -22.2521 -26.4826 -10.9918 -4.03911 -11.5366 22.0009 TIMING: 2186000 CPU: 5752.73, 0.00291806/step Wall: 5752.73, 0.00291806/step, 6.33381 hours remaining, 212.933594 MB of memory in use. ENERGY: 2186000 631.1517 1892.8760 1857.3504 97.9984 -213455.3939 18396.9601 0.0000 0.0000 34614.2688 -155964.7886 299.6584 -190579.0574 -155871.4981 299.2392 33.0805 65.1434 560938.8749 -1.1527 -1.2261 PRESSURE: 2187000 -52.7503 30.1475 -2.34304 30.1482 -79.1878 118.838 -2.34153 118.839 22.8422 GPRESSURE: 2187000 10.319 60.8344 -58.7949 75.3399 -53.068 2.88183 17.7291 156.893 23.1509 PRESSAVG: 2187000 -18.3578 20.8231 -31.2518 20.8231 -10.8894 11.1766 -31.2518 11.1766 0.0633486 GPRESSAVG: 2187000 -18.4339 21.0857 -30.5088 20.723 -10.6386 11.6325 -31.471 11.1995 -0.13545 TIMING: 2187000 CPU: 5755.32, 0.00259054/step Wall: 5755.32, 0.00259054/step, 5.6222 hours remaining, 212.933594 MB of memory in use. ENERGY: 2187000 656.9455 1858.3968 1859.1307 117.9728 -212831.1387 18286.6074 0.0000 0.0000 34255.0902 -155796.9954 296.5489 -190052.0855 -155703.5488 298.2462 -36.3653 -6.5327 562196.0835 -9.7279 -9.7360 PRESSURE: 2188000 221.324 58.8538 -59.2278 58.8553 -69.8373 5.86159 -59.2281 5.86194 -61.0331 GPRESSURE: 2188000 223.512 53.3834 -62.1696 71.7012 -53.558 -15.0218 -19.2414 -8.29493 20.1559 PRESSAVG: 2188000 19.0824 -8.43874 7.75506 -8.43878 -0.37204 -4.93303 7.75506 -4.93302 4.78404 GPRESSAVG: 2188000 19.1671 -8.2788 7.31356 -9.01301 -0.469704 -5.1762 7.87844 -4.60569 4.9736 TIMING: 2188000 CPU: 5757.91, 0.00258985/step Wall: 5757.91, 0.00258985/step, 5.61997 hours remaining, 212.933594 MB of memory in use. ENERGY: 2188000 646.5908 1895.6297 1858.1316 112.8733 -213172.3849 18182.9700 0.0000 0.0000 34640.3853 -155835.8041 299.8845 -190476.1894 -155736.3151 299.4172 30.1513 63.3700 561380.1406 7.8315 7.8903 LDB: ============= START OF LOAD BALANCING ============== 5762.05 LDB: ============== END OF LOAD BALANCING =============== 5762.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5762.05 LDB: ============= START OF LOAD BALANCING ============== 5762.31 LDB: Largest compute 5796 load 0.024383 is 20.3% of average load 0.120204 LDB: Average compute 0.001361 is 1.1% of average load 0.120204 LDB: TIME 5762.31 LOAD: AVG 0.120204 MAX 0.171002 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 5762.31 LOAD: AVG 0.120204 MAX 0.171002 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: TIME 5762.31 LOAD: AVG 0.120204 MAX 0.171002 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5762.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5762.32 PRESSURE: 2189000 1.0384 -334.847 -85.0293 -334.847 50.2688 -186.568 -85.0295 -186.568 196.729 GPRESSURE: 2189000 52.6285 -289.478 -69.0298 -339.754 49.3849 -293.292 -36.2317 -82.4186 250.421 PRESSAVG: 2189000 14.0028 -1.30779 -4.7294 -1.30782 -20.9349 6.21829 -4.7294 6.21832 14.9666 GPRESSAVG: 2189000 14.0271 -1.71767 -4.83152 -0.571921 -20.9145 5.71607 -4.5824 5.97215 14.7728 TIMING: 2189000 CPU: 5760.52, 0.00260565/step Wall: 5760.52, 0.00260565/step, 5.65353 hours remaining, 211.269531 MB of memory in use. ENERGY: 2189000 654.9970 1860.9228 1871.0722 112.0068 -213256.5317 18366.0713 0.0000 0.0000 34553.2209 -155838.2408 299.1299 -190391.4617 -155735.2366 298.8958 82.6788 117.4781 559940.4488 2.6782 2.6285 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2190000 WRITING COORDINATES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2190000 92.9419 63.0619 17.0861 63.0631 -63.7652 85.9753 17.0872 85.9745 -45.9732 GPRESSURE: 2190000 101.653 180.485 27.9499 68.6148 -27.3055 -15.4568 45.304 92.0888 13.6128 PRESSAVG: 2190000 8.04469 -0.181398 2.40979 -0.181449 -15.9229 6.96091 2.40984 6.96092 7.3904 GPRESSAVG: 2190000 8.18486 -0.138182 2.56346 -0.586789 -16.1208 7.12652 2.63084 6.8353 7.81919 TIMING: 2190000 CPU: 5763.14, 0.00262199/step Wall: 5763.14, 0.00262199/step, 5.68826 hours remaining, 211.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190000 679.7924 1851.3454 1844.2543 102.7416 -213076.8499 18167.3806 0.0000 0.0000 34640.0879 -155791.2478 299.8819 -190431.3357 -155697.4486 298.9235 -5.5988 29.3200 562268.1233 -0.1626 -0.0389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2190000 WRITING VELOCITIES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2191000 -0.18961 -53.4976 63.5206 -53.498 -47.1851 95.4416 63.5197 95.4408 -204.978 GPRESSURE: 2191000 -2.87296 -88.8833 168.035 1.22135 37.4962 158.15 -30.275 0.496066 -178.6 PRESSAVG: 2191000 12.8376 -30.1194 7.59073 -30.1194 16.8344 12.6124 7.59075 12.6124 -48.0258 GPRESSAVG: 2191000 12.743 -30.4406 7.88891 -29.8718 17.0652 12.7406 7.11836 12.3424 -48.2704 TIMING: 2191000 CPU: 5765.73, 0.00259211/step Wall: 5765.73, 0.00259211/step, 5.62272 hours remaining, 211.394531 MB of memory in use. ENERGY: 2191000 629.5258 1945.4249 1827.0581 107.6284 -212785.5810 17944.3331 0.0000 0.0000 34808.2859 -155523.3247 301.3380 -190331.6106 -155432.6531 299.4342 -84.1175 -47.9922 561885.6057 -6.1180 -6.1540 PRESSURE: 2192000 40.8435 -43.2202 -45.8201 -43.2207 -320.665 -88.6818 -45.8194 -88.6809 -222.406 GPRESSURE: 2192000 55.356 -56.3064 -63.6667 -18.5318 -263.138 -124.822 -26.5442 -65.1041 -179.305 PRESSAVG: 2192000 15.2885 -24.125 3.47209 -24.125 -3.25635 27.7157 3.47212 27.7157 1.41848 GPRESSAVG: 2192000 15.0383 -23.8128 3.29927 -24.2743 -3.41248 27.8601 3.29027 28.0823 1.40908 TIMING: 2192000 CPU: 5768.32, 0.00259271/step Wall: 5768.32, 0.00259271/step, 5.6233 hours remaining, 211.394531 MB of memory in use. ENERGY: 2192000 636.9177 1857.8705 1843.2579 96.2868 -212396.6211 17902.0630 0.0000 0.0000 34626.1120 -155434.1132 299.7609 -190060.2252 -155344.6262 299.9084 -167.4093 -129.0291 563295.1430 4.4835 4.3450 LDB: ============= START OF LOAD BALANCING ============== 5772.47 LDB: ============== END OF LOAD BALANCING =============== 5772.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5772.47 LDB: ============= START OF LOAD BALANCING ============== 5772.73 LDB: Largest compute 5796 load 0.025231 is 21.0% of average load 0.120201 LDB: Average compute 0.001356 is 1.1% of average load 0.120201 LDB: TIME 5772.73 LOAD: AVG 0.120201 MAX 0.171 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 5772.73 LOAD: AVG 0.120201 MAX 0.171 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 5772.73 LOAD: AVG 0.120201 MAX 0.171 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5772.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5772.74 PRESSURE: 2193000 -145.553 147.835 -34.9502 147.835 -94.77 129.411 -34.9494 129.41 11.1586 GPRESSURE: 2193000 -74.7552 127.6 -85.497 188.726 -43.871 144.201 -9.34168 55.8415 -10.1524 PRESSAVG: 2193000 0.685607 -0.188574 -2.68238 -0.188574 1.24909 -28.6805 -2.68239 -28.6805 19.4368 GPRESSAVG: 2193000 0.617137 0.16687 -2.80087 -0.215296 1.01049 -28.5672 -2.39672 -28.8895 19.5793 TIMING: 2193000 CPU: 5770.94, 0.00261917/step Wall: 5770.94, 0.00261917/step, 5.67997 hours remaining, 209.972656 MB of memory in use. ENERGY: 2193000 644.6424 1856.1131 1842.3294 113.6521 -212593.2323 17966.8096 0.0000 0.0000 34778.7977 -155390.8880 301.0827 -190169.6857 -155292.4977 299.9777 -76.3881 -42.9262 562151.3988 7.1238 7.0690 PRESSURE: 2194000 194.949 -46.9233 -40.4346 -46.9229 240.404 -132.405 -40.4343 -132.405 345.463 GPRESSURE: 2194000 195.669 -87.3732 -42.6659 -57.7543 269.826 -215.452 -35.9191 -86.3018 415.864 PRESSAVG: 2194000 -21.5534 -8.32435 -16.0944 -8.32434 -17.2722 0.232426 -16.0944 0.232386 43.4668 GPRESSAVG: 2194000 -21.6726 -8.19648 -15.9013 -8.59364 -17.1318 0.390737 -16.8057 0.288355 43.4911 TIMING: 2194000 CPU: 5773.54, 0.00260065/step Wall: 5773.54, 0.00260065/step, 5.63909 hours remaining, 210.175781 MB of memory in use. ENERGY: 2194000 635.1051 1869.9204 1849.9957 112.4079 -212982.2697 18560.2392 0.0000 0.0000 34705.3071 -155249.2944 300.4465 -189954.6015 -155161.5571 300.6941 260.2717 293.7861 561645.6204 1.5470 1.5622 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2195000 WRITING COORDINATES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2195000 -259.045 -49.2223 109.394 -49.2224 282.311 156.146 109.394 156.147 95.0702 GPRESSURE: 2195000 -213.878 -43.5291 65.7497 -111.459 283.943 156.505 70.2848 73.1742 145.908 PRESSAVG: 2195000 7.92282 -6.98763 -1.81118 -6.98761 2.53637 -5.79834 -1.81116 -5.79837 -11.3022 GPRESSAVG: 2195000 7.79153 -7.58475 -2.09229 -6.72278 2.66111 -6.18238 -1.14941 -5.37888 -11.1894 TIMING: 2195000 CPU: 5776.15, 0.00261017/step Wall: 5776.15, 0.00261017/step, 5.65899 hours remaining, 210.175781 MB of memory in use. ENERGY: 2195000 619.8423 1892.2115 1859.3407 103.1326 -212694.5642 18178.1727 0.0000 0.0000 34671.4489 -155370.4155 300.1534 -190041.8644 -155275.0575 300.3268 39.4457 71.9909 563090.9749 -0.2810 -0.2456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2195000 WRITING VELOCITIES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2196000 3.78696 0.651635 -77.3028 0.651856 -270.457 -157.3 -77.302 -157.301 61.8579 GPRESSURE: 2196000 -15.9781 -51.248 -75.2698 -32.3805 -215.541 -141.096 -69.229 -179.47 130.078 PRESSAVG: 2196000 -20.2506 -18.9757 23.6817 -18.9757 -10.4686 12.6285 23.6817 12.6285 23.634 GPRESSAVG: 2196000 -20.3329 -19.1297 24.2481 -18.5971 -10.4199 12.8479 23.1059 12.1112 23.6783 TIMING: 2196000 CPU: 5778.76, 0.00260482/step Wall: 5778.76, 0.00260483/step, 5.64668 hours remaining, 210.175781 MB of memory in use. ENERGY: 2196000 645.5210 1814.8535 1867.7132 106.2190 -212554.6358 18007.6866 0.0000 0.0000 34505.8850 -155606.7574 298.7201 -190112.6424 -155514.9538 300.2607 -68.2708 -33.8139 561510.3302 -2.3618 -2.3582 LDB: ============= START OF LOAD BALANCING ============== 5782.9 LDB: ============== END OF LOAD BALANCING =============== 5782.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5782.9 LDB: ============= START OF LOAD BALANCING ============== 5783.16 LDB: Largest compute 5796 load 0.024049 is 20.0% of average load 0.120317 LDB: Average compute 0.001358 is 1.1% of average load 0.120317 LDB: TIME 5783.17 LOAD: AVG 0.120317 MAX 0.168913 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.672 MB LDB: TIME 5783.17 LOAD: AVG 0.120317 MAX 0.168913 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: TIME 5783.17 LOAD: AVG 0.120317 MAX 0.168913 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: ============== END OF LOAD BALANCING =============== 5783.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5783.17 PRESSURE: 2197000 50.5762 -29.3764 -23.3823 -29.377 -145.099 -36.9658 -23.3829 -36.9649 -146.488 GPRESSURE: 2197000 21.8286 5.73879 24.5645 -77.1856 -86.1948 -72.5257 -40.0673 -16.8225 -74.0354 PRESSAVG: 2197000 8.71588 -25.2462 17.2967 -25.2462 6.08413 11.3349 17.2967 11.3349 -15.4615 GPRESSAVG: 2197000 8.76518 -24.8408 17.1709 -25.8678 5.69131 11.1815 17.7837 12.1053 -15.3257 TIMING: 2197000 CPU: 5781.37, 0.00261214/step Wall: 5781.37, 0.00261214/step, 5.66181 hours remaining, 211.324219 MB of memory in use. ENERGY: 2197000 630.8808 1868.8722 1853.4248 105.2887 -212202.9057 17854.8884 0.0000 0.0000 34622.6451 -155266.9056 299.7309 -189889.5507 -155172.6130 300.2735 -80.3367 -46.1339 564036.3383 -0.2205 -0.2897 PRESSURE: 2198000 -181.505 -149.597 -150.346 -149.597 29.8544 -11.0047 -150.346 -11.0045 11.7672 GPRESSURE: 2198000 -110.995 -163.298 -185.952 -129.562 53.1973 -14.3798 -144.486 45.2575 17.9261 PRESSAVG: 2198000 7.64368 8.56959 20.8002 8.56958 61.7509 20.6646 20.8002 20.6646 -38.5918 GPRESSAVG: 2198000 7.67646 8.40989 20.5487 8.93745 61.8701 21.0636 20.9049 20.0712 -38.6447 TIMING: 2198000 CPU: 5783.97, 0.00260009/step Wall: 5783.97, 0.00260009/step, 5.63496 hours remaining, 211.324219 MB of memory in use. ENERGY: 2198000 670.1884 1904.1930 1863.6550 97.1648 -212792.6507 18155.0059 0.0000 0.0000 34606.3323 -155496.1113 299.5897 -190102.4435 -155403.2540 299.9552 -46.6278 -13.2906 562458.2510 10.2676 10.3006 PRESSURE: 2199000 -31.4018 103.255 171.628 103.257 -254.631 137.371 171.629 137.372 11.5804 GPRESSURE: 2199000 43.3136 151.322 106.483 116.971 -241.234 181.593 245.035 75.0119 25.2633 PRESSAVG: 2199000 -34.6176 33.8904 -2.26399 33.8904 -4.55086 10.4344 -2.26402 10.4344 29.1367 GPRESSAVG: 2199000 -34.5245 34 -2.44511 33.6295 -4.52195 10.8456 -2.04317 10.4474 29.1333 TIMING: 2199000 CPU: 5786.57, 0.00259621/step Wall: 5786.57, 0.00259621/step, 5.62585 hours remaining, 211.324219 MB of memory in use. ENERGY: 2199000 619.6651 1942.6253 1837.6373 99.6154 -212251.5346 17902.6799 0.0000 0.0000 34603.6452 -155245.6664 299.5664 -189849.3116 -155150.7395 300.2190 -91.4842 -57.5523 563120.1595 -3.3439 -3.3044 PRESSURE: 2200000 40.4965 124.259 18.1191 124.26 -93.9385 -55.8742 18.1196 -55.8749 -214.422 GPRESSURE: 2200000 111.674 142.394 -64.0581 107.356 -81.2806 -82.0119 14.6692 -102.259 -204.62 PRESSAVG: 2200000 -35.7564 16.0431 -15.6826 16.0431 -31.3698 -27.4089 -15.6827 -27.4088 60.2029 GPRESSAVG: 2200000 -35.7112 16.0923 -15.9049 16.1056 -31.2292 -27.3702 -15.5037 -27.5197 59.9977 TIMING: 2200000 CPU: 5789.16, 0.00259484/step Wall: 5789.16, 0.00259484/step, 5.62215 hours remaining, 211.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200000 653.5104 1888.7340 1861.8357 115.2071 -212713.1588 18078.8948 0.0000 0.0000 34705.4767 -155409.5001 300.4480 -190114.9768 -155317.0931 300.6834 -89.2881 -58.0757 561381.0339 -2.3078 -2.3142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2200000 WRITING COORDINATES TO RESTART FILE AT STEP 2200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5793.39 LDB: ============== END OF LOAD BALANCING =============== 5793.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5793.39 LDB: ============= START OF LOAD BALANCING ============== 5793.65 LDB: Largest compute 5796 load 0.024641 is 20.5% of average load 0.120221 LDB: Average compute 0.001361 is 1.1% of average load 0.120221 LDB: TIME 5793.66 LOAD: AVG 0.120221 MAX 0.167563 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 5793.66 LOAD: AVG 0.120221 MAX 0.167563 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 5793.66 LOAD: AVG 0.120221 MAX 0.167563 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: ============== END OF LOAD BALANCING =============== 5793.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5793.66 PRESSURE: 2201000 -250.996 58.209 -27.9131 58.2086 -99.8644 80.2312 -27.913 80.2307 -254.032 GPRESSURE: 2201000 -247.515 33.726 -98.5505 97.5169 -10.9451 4.16649 95.8847 65.0064 -240.496 PRESSAVG: 2201000 8.49934 14.9373 -15.5575 14.9373 -10.1698 16.0483 -15.5576 16.0483 19.1209 GPRESSAVG: 2201000 8.31536 14.8409 -15.3488 15.1468 -10.0424 15.8432 -15.0537 16.3442 19.1936 TIMING: 2201000 CPU: 5791.86, 0.00269874/step Wall: 5791.86, 0.00269874/step, 5.84653 hours remaining, 211.390625 MB of memory in use. ENERGY: 2201000 630.1254 1902.6796 1859.2855 104.9588 -212420.7967 17672.3587 0.0000 0.0000 34669.7156 -155581.6731 300.1384 -190251.3887 -155483.4346 299.9335 -201.6311 -166.3187 561299.2305 5.8168 5.8222 PRESSURE: 2202000 -92.0744 -221.807 96.9391 -221.807 -140.705 37.5355 96.939 37.5348 179.423 GPRESSURE: 2202000 -87.4894 -243.195 160.684 -207.499 -66.4175 30.3093 93.4377 48.1491 214.3 PRESSAVG: 2202000 -2.16149 17.1801 0.928448 17.1801 -12.2741 -14.4756 0.928471 -14.4755 27.7344 GPRESSAVG: 2202000 -1.85183 17.2431 1.00243 16.8127 -12.3139 -14.4431 0.903715 -14.4884 27.2668 TIMING: 2202000 CPU: 5794.46, 0.00259736/step Wall: 5794.46, 0.00259736/step, 5.62617 hours remaining, 211.593750 MB of memory in use. ENERGY: 2202000 645.1179 1868.1024 1842.8829 109.8077 -212810.3028 18154.0728 0.0000 0.0000 34664.9436 -155525.3755 300.0971 -190190.3191 -155427.9249 299.4450 -17.7854 20.1312 562541.7287 4.4329 4.3670 PRESSURE: 2203000 123.892 -184.294 -58.6687 -184.295 158.912 133.72 -58.6698 133.722 18.5485 GPRESSURE: 2203000 152.421 -67.5403 -35.9274 -202.433 212.836 73.7538 -25.9986 119.276 43.0726 PRESSAVG: 2203000 13.001 -29.1761 10.2417 -29.1761 4.09269 -4.97103 10.2417 -4.97109 0.30676 GPRESSAVG: 2203000 12.6838 -28.9455 10.2268 -28.9289 4.04511 -5.1598 10.388 -4.65825 0.40722 TIMING: 2203000 CPU: 5797.04, 0.00258559/step Wall: 5797.04, 0.00258559/step, 5.59996 hours remaining, 211.593750 MB of memory in use. ENERGY: 2203000 662.1134 1846.9214 1836.6506 105.4418 -213369.0070 18400.9851 0.0000 0.0000 34657.1167 -155859.7780 300.0293 -190516.8948 -155753.0747 299.5313 100.4510 136.1100 560076.4883 5.8002 5.7120 PRESSURE: 2204000 -336.821 61.7487 -114.524 61.75 -312.47 -81.3527 -114.524 -81.3528 -110.773 GPRESSURE: 2204000 -308.299 173.357 -144.443 3.01216 -295.583 -2.94689 -116.584 -68.0796 -55.099 PRESSAVG: 2204000 -15.7562 0.552004 15.761 0.551975 8.64281 25.7829 15.7611 25.7829 11.5234 GPRESSAVG: 2204000 -15.6751 0.546025 15.8106 0.0417819 8.55241 26.2621 15.3419 25.4834 11.3994 TIMING: 2204000 CPU: 5799.63, 0.00259212/step Wall: 5799.63, 0.00259212/step, 5.61337 hours remaining, 211.593750 MB of memory in use. ENERGY: 2204000 669.8724 1948.7329 1862.7884 92.7225 -212653.9087 17985.1024 0.0000 0.0000 34523.8772 -155570.8130 298.8759 -190094.6902 -155477.0418 299.5881 -253.3547 -219.6605 562975.5457 1.4700 1.4255 LDB: ============= START OF LOAD BALANCING ============== 5803.78 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5803.78 LDB: =============== DONE WITH MIGRATION ================ 5803.78 LDB: ============= START OF LOAD BALANCING ============== 5804.04 LDB: Largest compute 5795 load 0.024027 is 20.0% of average load 0.120231 LDB: Average compute 0.001364 is 1.1% of average load 0.120231 LDB: TIME 5804.04 LOAD: AVG 0.120231 MAX 0.168994 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 5804.04 LOAD: AVG 0.120231 MAX 0.168994 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 5804.04 LOAD: AVG 0.120231 MAX 0.168994 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5804.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5804.05 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2205000 WRITING COORDINATES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2205000 140.874 -160.335 -23.057 -160.336 -176.431 160.684 -23.057 160.684 -1.96862 GPRESSURE: 2205000 213.526 -187.983 52.8389 -55.7155 -133.97 183.3 18.0314 185.361 -11.496 PRESSAVG: 2205000 -30.0858 -23.1301 -13.0853 -23.1301 34.4485 3.5461 -13.0853 3.54608 -9.99624 GPRESSAVG: 2205000 -30.2151 -23.038 -12.7982 -22.6281 34.5352 3.25578 -13.0033 3.48957 -10.0107 TIMING: 2205000 CPU: 5802.28, 0.00264683/step Wall: 5802.28, 0.00264683/step, 5.73112 hours remaining, 211.968750 MB of memory in use. ENERGY: 2205000 609.5285 1903.2922 1855.7830 101.6632 -212210.2032 17973.4890 0.0000 0.0000 34623.6308 -155142.8165 299.7394 -189766.4473 -155044.4207 299.7802 -12.5084 22.6866 563451.2552 -1.8778 -1.8969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2205000 PRESSURE: 2206000 -207.569 31.0101 -88.087 31.0103 294.695 -29.0932 -88.0872 -29.0939 -21.8141 GPRESSURE: 2206000 -108.587 47.2817 -38.3151 -7.34645 272.434 -23.0026 -50.9169 54.1817 0.22001 PRESSAVG: 2206000 22.1831 -11.001 0.793738 -11.0009 15.8782 -4.31685 0.793734 -4.31682 -25.591 GPRESSAVG: 2206000 22.1927 -10.9147 0.870508 -11.5492 15.7233 -4.2821 0.732119 -4.34142 -25.3261 TIMING: 2206000 CPU: 5804.88, 0.00260114/step Wall: 5804.88, 0.00260114/step, 5.63147 hours remaining, 211.968750 MB of memory in use. ENERGY: 2206000 663.1679 1903.2596 1848.5127 98.1799 -212454.9966 18081.7446 0.0000 0.0000 34458.2240 -155401.9078 298.3075 -189860.1318 -155314.3846 300.7133 21.7705 54.6887 562014.3346 4.1568 4.1967 PRESSURE: 2207000 -45.5308 100.715 68.5572 100.716 169.11 87.1634 68.5569 87.1644 -17.7175 GPRESSURE: 2207000 1.31083 11.6034 46.7819 165.453 250.354 115.466 24.4033 120.41 -41.527 PRESSAVG: 2207000 -26.929 13.9361 23.9769 13.9361 3.78675 13.02 23.977 13.0199 34.4056 GPRESSAVG: 2207000 -27.2186 13.2307 24.343 14.4494 4.27964 12.9781 23.8291 13.4613 34.4159 TIMING: 2207000 CPU: 5807.49, 0.0026031/step Wall: 5807.49, 0.0026031/step, 5.63499 hours remaining, 211.968750 MB of memory in use. ENERGY: 2207000 615.0083 1933.1020 1883.7804 133.1551 -212981.6366 18056.3281 0.0000 0.0000 34886.8804 -155473.3823 302.0184 -190360.2627 -155385.9995 299.9843 35.2873 70.0460 559641.7113 3.7544 3.8256 PRESSURE: 2208000 -61.8841 -16.8412 -77.5173 -16.8415 202.51 -54.8296 -77.5178 -54.8295 88.3385 GPRESSURE: 2208000 -6.04973 -53.5723 -107.065 -6.81568 247.952 -24.5262 -98.0687 -70.5796 99.5542 PRESSAVG: 2208000 10.6109 -20.9029 -10.4774 -20.9029 -26.6473 -13.4069 -10.4775 -13.407 8.57485 GPRESSAVG: 2208000 10.7385 -20.3432 -10.4695 -21.4 -26.7347 -13.6176 -10.5892 -13.7186 8.36979 TIMING: 2208000 CPU: 5810.08, 0.00259664/step Wall: 5810.08, 0.00259664/step, 5.62028 hours remaining, 211.968750 MB of memory in use. ENERGY: 2208000 628.6772 1883.9520 1839.1985 117.5480 -212798.0445 18320.2728 0.0000 0.0000 34517.7560 -155490.6399 298.8229 -190008.3959 -155397.6057 300.2331 76.3215 113.8187 565275.3070 -2.4872 -2.5421 LDB: ============= START OF LOAD BALANCING ============== 5814.23 LDB: ============== END OF LOAD BALANCING =============== 5814.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5814.23 LDB: ============= START OF LOAD BALANCING ============== 5814.49 LDB: Largest compute 5796 load 0.024600 is 20.4% of average load 0.120293 LDB: Average compute 0.001369 is 1.1% of average load 0.120293 LDB: TIME 5814.49 LOAD: AVG 0.120293 MAX 0.169752 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 5814.49 LOAD: AVG 0.120293 MAX 0.169752 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: TIME 5814.49 LOAD: AVG 0.120293 MAX 0.169752 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5814.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5814.5 PRESSURE: 2209000 70.401 -59.8847 -43.8412 -59.8847 7.26089 8.7299 -43.8406 8.73041 341.025 GPRESSURE: 2209000 105.926 -11.7728 -71.7336 -51.5821 35.9705 4.85129 -11.1361 35.3052 373.766 PRESSAVG: 2209000 -12.9908 2.88407 -8.36426 2.88405 16.3346 -19.3808 -8.36426 -19.3809 -13.6507 GPRESSAVG: 2209000 -13.0678 2.63741 -8.45372 2.86024 16.2363 -19.1221 -7.56385 -19.7663 -13.7255 TIMING: 2209000 CPU: 5812.7, 0.00261738/step Wall: 5812.7, 0.00261738/step, 5.66445 hours remaining, 211.332031 MB of memory in use. ENERGY: 2209000 642.3740 1881.5827 1858.0197 110.7775 -213120.2225 18321.4053 0.0000 0.0000 34707.6622 -155598.4011 300.4669 -190306.0632 -155494.6956 299.6631 139.5623 171.8876 561172.9682 -3.4356 -3.5190 PRESSURE: 2210000 119.784 -49.3343 -26.2425 -49.3339 120.273 -128.916 -26.2411 -128.917 128.901 GPRESSURE: 2210000 171.096 29.7897 -29.6208 -79.4846 116.498 -95.8874 -16.6984 -123.329 186.254 PRESSAVG: 2210000 7.46146 -7.32188 -21.5405 -7.3219 24.7017 23.8999 -21.5405 23.8998 -30.4345 GPRESSAVG: 2210000 7.24295 -7.33797 -21.4862 -7.10511 24.7661 23.9307 -21.9222 23.8153 -30.4468 TIMING: 2210000 CPU: 5815.3, 0.00260138/step Wall: 5815.3, 0.00260138/step, 5.62909 hours remaining, 211.332031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210000 627.9727 1885.4160 1881.9869 91.8146 -212806.7786 18258.9148 0.0000 0.0000 34694.5835 -155366.0902 300.3537 -190060.6737 -155275.7902 299.8433 122.9860 157.9493 561086.6362 0.5762 0.5207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2210000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2210000 WRITING COORDINATES TO RESTART FILE AT STEP 2210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2211000 39.4027 -164.917 74.7338 -164.918 74.6127 45.1641 74.7339 45.1639 -9.69853 GPRESSURE: 2211000 107.531 -90.7653 64.2336 -104.146 71.4158 26.1818 -36.2715 8.59619 3.70935 PRESSAVG: 2211000 -27.0875 -41.5198 -4.94661 -41.5198 16.0052 10.5266 -4.94657 10.5266 6.21791 GPRESSAVG: 2211000 -26.5632 -41.7029 -5.24596 -41.5932 15.343 10.2481 -4.64404 10.9761 6.45174 TIMING: 2211000 CPU: 5817.92, 0.00262101/step Wall: 5817.92, 0.00262101/step, 5.67084 hours remaining, 211.332031 MB of memory in use. ENERGY: 2211000 640.9463 1831.0084 1837.8513 111.1951 -212755.2472 18149.6610 0.0000 0.0000 34696.2557 -155488.3295 300.3682 -190184.5852 -155403.1802 300.3772 34.7723 60.8855 563390.1199 -1.6215 -1.5895 PRESSURE: 2212000 51.7951 136.124 75.598 136.124 98.167 -47.6264 75.5978 -47.6273 43.6409 GPRESSURE: 2212000 105.674 67.5201 82.961 108.496 108.564 -55.3043 43.1043 15.8275 86.2674 PRESSAVG: 2212000 -12.5049 4.63401 -9.0009 4.63406 -7.06904 -14.5652 -9.00093 -14.5652 9.06826 GPRESSAVG: 2212000 -12.6809 4.75198 -8.85484 4.66065 -7.02275 -14.5303 -8.87904 -14.7965 9.1128 TIMING: 2212000 CPU: 5820.52, 0.00259553/step Wall: 5820.52, 0.00259553/step, 5.61499 hours remaining, 211.332031 MB of memory in use. ENERGY: 2212000 644.6574 1920.3714 1829.6171 99.8651 -212791.2831 18153.2542 0.0000 0.0000 34633.2448 -155510.2731 299.8227 -190143.5179 -155414.5525 299.8501 64.5343 100.1685 562781.5553 -3.5019 -3.5303 LDB: ============= START OF LOAD BALANCING ============== 5824.66 LDB: ============== END OF LOAD BALANCING =============== 5824.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5824.66 LDB: ============= START OF LOAD BALANCING ============== 5824.92 LDB: Largest compute 5796 load 0.024469 is 20.4% of average load 0.120239 LDB: Average compute 0.001366 is 1.1% of average load 0.120239 LDB: TIME 5824.92 LOAD: AVG 0.120239 MAX 0.169038 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 5824.92 LOAD: AVG 0.120239 MAX 0.169038 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 5824.92 LOAD: AVG 0.120239 MAX 0.169038 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5824.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5824.93 PRESSURE: 2213000 -65.2872 106.395 46.8908 106.396 -43.7098 -111.579 46.8904 -111.581 -261.102 GPRESSURE: 2213000 -3.0002 25.1442 78.4142 117.927 -98.5165 -86.9635 -37.7765 -65.4076 -169.488 PRESSAVG: 2213000 -40.9624 -4.8787 -8.07946 -4.87867 40.0058 10.1845 -8.07945 10.1844 6.36099 GPRESSAVG: 2213000 -40.6278 -4.77356 -8.05292 -4.91431 40.0838 10.6109 -8.5273 10.0488 6.16617 TIMING: 2213000 CPU: 5823.13, 0.00261247/step Wall: 5823.13, 0.00261247/step, 5.65092 hours remaining, 211.328125 MB of memory in use. ENERGY: 2213000 619.1495 1878.1507 1870.1377 102.7758 -212383.7196 17799.4538 0.0000 0.0000 34645.3745 -155468.6776 299.9277 -190114.0521 -155374.3013 299.4079 -123.3664 -90.3349 561855.0517 1.8015 1.8741 PRESSURE: 2214000 -44.3 117.341 9.08394 117.342 -273.083 -40.2768 9.08338 -40.2756 0.545929 GPRESSURE: 2214000 14.4602 112.655 4.6544 198.155 -220.621 -7.77483 64.1314 -15.2052 3.30991 PRESSAVG: 2214000 5.34298 15.1086 -2.07848 15.1086 14.6621 2.13257 -2.07849 2.13257 -8.79602 GPRESSAVG: 2214000 5.26955 15.2668 -2.06996 15.4154 14.5593 1.78325 -2.26722 2.06794 -8.66782 TIMING: 2214000 CPU: 5825.74, 0.00260547/step Wall: 5825.74, 0.00260547/step, 5.63505 hours remaining, 211.328125 MB of memory in use. ENERGY: 2214000 659.7251 1926.1728 1849.7720 113.2280 -212614.7195 18007.0269 0.0000 0.0000 34664.7960 -155393.9986 300.0958 -190058.7946 -155295.3373 300.2488 -105.6123 -67.6171 562584.8188 3.7363 3.7203 PRESSURE: 2215000 -85.299 18.1293 -127.685 18.1293 -7.47907 38.9216 -127.685 38.9211 -123.373 GPRESSURE: 2215000 -19.3728 43.3207 -143.843 35.9773 9.22924 74.4787 -31.7723 24.3891 -112.396 PRESSAVG: 2215000 -23.9936 11.2797 13.2426 11.2797 23.8215 2.45293 13.2426 2.45285 2.33184 GPRESSAVG: 2215000 -24.3452 11.3264 12.8833 10.7275 23.8481 2.64894 13.5846 2.62045 2.65312 TIMING: 2215000 CPU: 5828.33, 0.00259806/step Wall: 5828.33, 0.00259806/step, 5.6183 hours remaining, 211.328125 MB of memory in use. ENERGY: 2215000 673.3443 1886.2108 1858.7066 98.2263 -212968.5787 18129.1721 0.0000 0.0000 34609.4380 -155713.4805 299.6166 -190322.9185 -155615.5335 299.4150 -72.0505 -40.8466 562936.2669 0.7199 0.7187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2215000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2215000 WRITING COORDINATES TO RESTART FILE AT STEP 2215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2216000 34.7584 17.6271 32.2937 17.6278 -55.597 -20.5913 32.2941 -20.5914 32.1963 GPRESSURE: 2216000 76.3398 -30.0875 15.9754 84.4444 -2.03896 -73.6423 71.3684 60.7946 37.7676 PRESSAVG: 2216000 -5.45529 -3.93306 13.8042 -3.93306 16.6848 23.8123 13.8042 23.8124 -12.3013 GPRESSAVG: 2216000 -4.88681 -4.24598 13.9907 -3.52296 16.5557 24.1498 13.6578 23.1511 -12.7152 TIMING: 2216000 CPU: 5830.99, 0.00265977/step Wall: 5830.99, 0.00265977/step, 5.75101 hours remaining, 211.328125 MB of memory in use. ENERGY: 2216000 631.8588 1820.7369 1861.7639 104.5495 -213006.1801 18170.2263 0.0000 0.0000 34676.6757 -155740.3690 300.1986 -190417.0447 -155646.1801 299.1898 3.7859 37.3562 561717.8175 -0.3573 -0.3488 LDB: ============= START OF LOAD BALANCING ============== 5835.14 LDB: ============== END OF LOAD BALANCING =============== 5835.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5835.14 LDB: ============= START OF LOAD BALANCING ============== 5835.4 LDB: Largest compute 5795 load 0.024179 is 20.1% of average load 0.120222 LDB: Average compute 0.001360 is 1.1% of average load 0.120222 LDB: TIME 5835.4 LOAD: AVG 0.120222 MAX 0.169586 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 5835.4 LOAD: AVG 0.120222 MAX 0.169586 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 5835.4 LOAD: AVG 0.120222 MAX 0.169586 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: ============== END OF LOAD BALANCING =============== 5835.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5835.41 PRESSURE: 2217000 -45.5068 19.6375 80.3081 19.6373 161.948 186.286 80.3086 186.286 158.61 GPRESSURE: 2217000 0.956976 -16.5798 38.6977 70.1965 170.319 170.415 18.2458 248.536 194.109 PRESSAVG: 2217000 8.52333 -24.2292 -5.89965 -24.2292 -2.22193 -8.02386 -5.8996 -8.02382 -4.05503 GPRESSAVG: 2217000 7.96606 -23.6099 -6.09251 -24.3421 -1.98005 -8.84562 -5.62097 -7.08804 -3.83755 TIMING: 2217000 CPU: 5833.6, 0.00261135/step Wall: 5833.6, 0.00261135/step, 5.6456 hours remaining, 214.351562 MB of memory in use. ENERGY: 2217000 628.9418 1917.9169 1850.7469 101.5066 -213183.7122 18259.4055 0.0000 0.0000 34528.5836 -155896.6108 298.9166 -190425.1943 -155804.1065 299.0159 91.6837 121.7951 560930.8180 0.7488 0.7162 PRESSURE: 2218000 33.2526 168.966 -70.264 168.966 191.295 35.3976 -70.2642 35.3971 120.701 GPRESSURE: 2218000 32.4866 161.942 -28.2172 94.2376 248.941 40.7036 -37.8274 15.4757 156 PRESSAVG: 2218000 2.23564 9.98983 -28.9084 9.98983 13.1655 -11.2916 -28.9084 -11.2916 0.656246 GPRESSAVG: 2218000 2.53829 9.44606 -29.3826 9.95494 12.7858 -11.2569 -28.859 -11.9784 0.743101 TIMING: 2218000 CPU: 5836.2, 0.0025932/step Wall: 5836.2, 0.0025932/step, 5.60564 hours remaining, 214.554688 MB of memory in use. ENERGY: 2218000 629.2544 1891.1045 1843.0064 105.1973 -212928.0607 18229.1641 0.0000 0.0000 34377.7166 -155852.6174 297.6105 -190230.3340 -155758.8840 298.7114 115.0827 145.8093 560409.1793 5.3525 5.3557 PRESSURE: 2219000 353.042 25.0803 -186.911 25.0804 -76.3905 66.5138 -186.912 66.5142 -51.7542 GPRESSURE: 2219000 351.521 12.6663 -186.965 83.5845 -44.516 159.443 -165.178 59.7422 20.2226 PRESSAVG: 2219000 20.8847 -2.96818 -2.98906 -2.96815 -32.6597 -14.9383 -2.98913 -14.9384 -1.39156 GPRESSAVG: 2219000 20.8544 -2.83359 -2.52177 -3.28037 -32.4917 -14.9579 -3.33117 -14.6497 -1.41025 TIMING: 2219000 CPU: 5838.8, 0.00260532/step Wall: 5838.8, 0.00260532/step, 5.63112 hours remaining, 214.554688 MB of memory in use. ENERGY: 2219000 636.9166 1876.3522 1853.6639 105.7610 -213102.3829 18239.9681 0.0000 0.0000 34403.6250 -155986.0961 297.8348 -190389.7211 -155892.9177 298.5255 74.9657 109.0760 560646.8558 -4.3888 -4.3492 PRESSURE: 2220000 -138.312 33.4365 165.001 33.4368 -117.249 137.292 165.002 137.292 -64.139 GPRESSURE: 2220000 -95.5062 78.7268 155.882 -2.62811 -78.6808 77.7207 119.89 122.307 -42.5104 PRESSAVG: 2220000 18.7585 -2.75692 16.5021 -2.7569 -7.91623 -14.1618 16.5021 -14.1619 4.65367 GPRESSAVG: 2220000 18.6583 -3.01945 16.2355 -1.5771 -8.1356 -14.4166 16.8586 -13.9431 4.83394 TIMING: 2220000 CPU: 5841.4, 0.00259541/step Wall: 5841.4, 0.00259541/step, 5.60898 hours remaining, 214.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220000 674.9009 1835.2691 1881.0170 115.0654 -213157.3453 18237.7574 0.0000 0.0000 34690.0203 -155723.3152 300.3142 -190413.3355 -155623.0477 298.8738 -106.5666 -72.2325 561014.7405 5.1653 5.1189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2220000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2220000 WRITING COORDINATES TO RESTART FILE AT STEP 2220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5845.9 LDB: ============== END OF LOAD BALANCING =============== 5845.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5845.9 LDB: ============= START OF LOAD BALANCING ============== 5846.16 LDB: Largest compute 5795 load 0.024926 is 20.7% of average load 0.120222 LDB: Average compute 0.001362 is 1.1% of average load 0.120222 LDB: TIME 5846.17 LOAD: AVG 0.120222 MAX 0.169974 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 214.16 MB LDB: TIME 5846.17 LOAD: AVG 0.120222 MAX 0.169974 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.16 MB LDB: TIME 5846.17 LOAD: AVG 0.120222 MAX 0.169974 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5846.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5846.18 PRESSURE: 2221000 -255.251 -7.90085 -25.9393 -7.89978 -154.261 -13.8871 -25.9394 -13.8866 -80.9662 GPRESSURE: 2221000 -150.094 -5.15515 33.6455 41.1494 -182.847 -42.0196 -30.5462 -34.3248 -60.551 PRESSAVG: 2221000 -15.8515 31.4105 -3.14443 31.4105 5.11577 7.31933 -3.1444 7.31931 0.699085 GPRESSAVG: 2221000 -16.0202 31.761 -2.66225 30.4794 5.24254 7.29879 -3.23976 7.37318 0.499961 TIMING: 2221000 CPU: 5844.37, 0.00297049/step Wall: 5844.37, 0.00297049/step, 6.41873 hours remaining, 212.667969 MB of memory in use. ENERGY: 2221000 673.2477 1908.9110 1890.4151 104.2268 -212954.3089 17961.7199 0.0000 0.0000 34471.8281 -155943.9602 298.4253 -190415.7883 -155851.4092 298.4949 -163.4927 -131.1640 561959.8473 -3.3455 -3.4259 PRESSURE: 2222000 -217.172 83.4456 -87.9829 83.4459 -189.862 36.1139 -87.9824 36.1132 -178.829 GPRESSURE: 2222000 -173.752 -9.96147 -45.3449 76.7472 -154.857 87.7612 -130.85 78.552 -157.094 PRESSAVG: 2222000 3.57718 16.1011 -5.19483 16.1011 -8.15176 -4.3445 -5.19484 -4.34449 14.4831 GPRESSAVG: 2222000 3.89414 15.5603 -4.81842 16.4949 -8.41387 -4.28565 -5.67649 -4.43558 14.2646 TIMING: 2222000 CPU: 5846.97, 0.00259974/step Wall: 5846.97, 0.00259974/step, 5.61689 hours remaining, 212.871094 MB of memory in use. ENERGY: 2222000 674.8176 1956.7540 1888.0804 113.6887 -213068.0789 17968.0666 0.0000 0.0000 34371.5423 -156095.1293 297.5571 -190466.6717 -156002.5496 298.4590 -195.2877 -161.9010 561038.5440 3.3028 3.2483 PRESSURE: 2223000 1.89372 46.613 -168.998 46.6138 -42.8965 -32.7377 -168.997 -32.7384 58.7691 GPRESSURE: 2223000 56.4646 39.4077 -215.531 -89.1503 -49.6955 -68.3234 -47.4271 -20.115 108.068 PRESSAVG: 2223000 -17.4361 8.05216 31.4827 8.05215 26.0513 -1.38006 31.4827 -1.38009 1.03728 GPRESSAVG: 2223000 -17.7159 8.61332 31.0118 7.70654 25.9685 -0.995219 31.6964 -1.43459 1.29331 TIMING: 2223000 CPU: 5849.56, 0.00258953/step Wall: 5849.56, 0.00258953/step, 5.5941 hours remaining, 212.871094 MB of memory in use. ENERGY: 2223000 646.1548 1845.0743 1880.6729 107.9853 -212666.9112 18074.3023 0.0000 0.0000 34538.1671 -155574.5545 298.9996 -190112.7216 -155475.9390 298.6400 5.9221 38.2789 563324.1639 3.2175 3.1820 PRESSURE: 2224000 -220.929 154.163 -41.5565 154.164 -286.701 145.764 -41.5566 145.765 -69.1361 GPRESSURE: 2224000 -231.725 92.9067 -91.8041 118.27 -242.776 89.9576 7.47984 186.743 1.69029 PRESSAVG: 2224000 -20.022 18.0618 35.752 18.0618 -3.78692 -2.74716 35.752 -2.74721 8.41008 GPRESSAVG: 2224000 -20.2782 17.964 35.7802 18.2298 -3.62565 -2.66422 35.8078 -2.84186 8.28213 TIMING: 2224000 CPU: 5852.15, 0.00259372/step Wall: 5852.15, 0.00259372/step, 5.60243 hours remaining, 212.871094 MB of memory in use. ENERGY: 2224000 639.6987 1914.1670 1866.5940 93.8309 -212362.3356 17862.5365 0.0000 0.0000 34471.5312 -155513.9773 298.4227 -189985.5085 -155427.5279 299.9528 -192.2553 -157.6037 562435.0067 -5.1330 -5.2072 LDB: ============= START OF LOAD BALANCING ============== 5856.29 LDB: ============== END OF LOAD BALANCING =============== 5856.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5856.3 LDB: ============= START OF LOAD BALANCING ============== 5856.56 LDB: Largest compute 5796 load 0.025048 is 20.8% of average load 0.120215 LDB: Average compute 0.001362 is 1.1% of average load 0.120215 LDB: TIME 5856.56 LOAD: AVG 0.120215 MAX 0.173469 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 5856.56 LOAD: AVG 0.120215 MAX 0.173469 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.629 MB LDB: TIME 5856.56 LOAD: AVG 0.120215 MAX 0.173469 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.629 MB LDB: ============== END OF LOAD BALANCING =============== 5856.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5856.57 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2225000 WRITING COORDINATES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2225000 25.1626 -65.2968 138.487 -65.2971 -213.683 113.565 138.487 113.565 60.0808 GPRESSURE: 2225000 84.18 -70.481 240.752 -81.9068 -242.426 201.761 138.963 91.6152 126.712 PRESSAVG: 2225000 -11.613 -17.457 -17.1389 -17.457 15.1343 25.6202 -17.1389 25.6202 2.92462 GPRESSAVG: 2225000 -11.3805 -17.3994 -16.8181 -17.214 15.131 25.6582 -17.2553 25.4547 2.62309 TIMING: 2225000 CPU: 5855.72, 0.00356771/step Wall: 5855.72, 0.00356771/step, 7.70525 hours remaining, 210.816406 MB of memory in use. ENERGY: 2225000 630.6371 1905.7684 1874.2712 108.6701 -212556.3647 17941.1214 0.0000 0.0000 34707.0802 -155388.8163 300.4619 -190095.8965 -155288.3119 299.7997 -42.8134 -10.5113 562134.9775 2.1486 2.1245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2225000 WRITING VELOCITIES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2226000 -344.438 52.4333 26.1592 52.4328 -336.475 -87.1572 26.1597 -87.1547 -327.891 GPRESSURE: 2226000 -335.399 71.4749 -65.2257 55.994 -248.235 -95.7501 90.8517 -117.841 -335.78 PRESSAVG: 2226000 -6.39137 -38.1163 -5.25433 -38.1163 3.68742 25.5899 -5.2543 25.5899 7.8598 GPRESSAVG: 2226000 -6.57333 -37.9966 -5.49561 -38.7286 3.815 25.9162 -5.05831 25.9329 7.80076 TIMING: 2226000 CPU: 5858.79, 0.00306817/step Wall: 5858.79, 0.00306817/step, 6.62554 hours remaining, 210.816406 MB of memory in use. ENERGY: 2226000 669.4257 1893.7765 1858.0520 102.8026 -212275.4309 17615.3691 0.0000 0.0000 34707.8237 -155428.1813 300.4683 -190136.0050 -155328.3448 299.8527 -336.2678 -306.4713 564681.3657 1.7186 1.6808 PRESSURE: 2227000 104.947 -14.075 139.9 -14.0764 -28.8792 81.168 139.9 81.1678 23.3226 GPRESSURE: 2227000 131.677 54.5943 99.875 -8.54966 -8.96173 146.741 111.053 23.6471 88.0802 PRESSAVG: 2227000 -31.1616 -16.8936 -21.4211 -16.8937 -21.81 31.446 -21.4212 31.446 64.662 GPRESSAVG: 2227000 -31.0643 -16.8636 -21.4897 -16.7133 -21.8227 31.0984 -21.5812 31.4435 64.5966 TIMING: 2227000 CPU: 5861.39, 0.00260712/step Wall: 5861.39, 0.00260712/step, 5.62921 hours remaining, 210.816406 MB of memory in use. ENERGY: 2227000 670.2407 1904.9182 1856.9887 102.5923 -212478.0585 18133.9534 0.0000 0.0000 34564.5472 -155244.8180 299.2279 -189809.3652 -155141.9733 300.4061 33.1301 70.2650 562745.3721 3.8968 3.9032 PRESSURE: 2228000 -149.656 23.3005 148.135 23.3009 122.708 36.4196 148.135 36.419 -146.878 GPRESSURE: 2228000 -91.1854 81.2245 96.9101 15.8715 151.77 -61.8491 162.717 110.732 -134.73 PRESSAVG: 2228000 -16.073 8.87884 -9.2441 8.87885 10.4584 -17.3596 -9.2441 -17.3595 10.2509 GPRESSAVG: 2228000 -15.7215 9.1065 -9.08787 9.00111 10.5922 -17.2159 -9.46241 -17.5379 9.85126 TIMING: 2228000 CPU: 5864, 0.00260543/step Wall: 5864, 0.00260543/step, 5.62484 hours remaining, 210.816406 MB of memory in use. ENERGY: 2228000 627.9148 1894.9736 1840.3417 123.3914 -212890.7794 18097.9276 0.0000 0.0000 34573.6214 -155732.6088 299.3065 -190306.2303 -155639.8782 299.7825 -57.9420 -24.7152 562530.6701 1.5454 1.5740 LDB: ============= START OF LOAD BALANCING ============== 5868.15 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5868.15 LDB: =============== DONE WITH MIGRATION ================ 5868.15 LDB: ============= START OF LOAD BALANCING ============== 5868.41 LDB: Largest compute 5796 load 0.024571 is 20.4% of average load 0.120239 LDB: Average compute 0.001355 is 1.1% of average load 0.120239 LDB: TIME 5868.41 LOAD: AVG 0.120239 MAX 0.173301 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.129 MB LDB: TIME 5868.41 LOAD: AVG 0.120239 MAX 0.173301 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.199 MB LDB: TIME 5868.41 LOAD: AVG 0.120239 MAX 0.173301 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.199 MB LDB: ============== END OF LOAD BALANCING =============== 5868.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5868.42 PRESSURE: 2229000 74.9996 -28.4936 23.8203 -28.4938 -151.257 -104.804 23.8204 -104.805 -230.49 GPRESSURE: 2229000 104.418 -13.0772 -0.190382 26.3213 -171.494 -120.477 108.304 -94.5768 -139.582 PRESSAVG: 2229000 8.86427 -2.90547 -23.4725 -2.90545 -3.36588 25.541 -23.4725 25.5411 -8.19965 GPRESSAVG: 2229000 8.72522 -2.71731 -23.4213 -3.33158 -3.36818 25.6272 -23.6986 26.105 -7.83451 TIMING: 2229000 CPU: 5866.62, 0.00261651/step Wall: 5866.62, 0.00261651/step, 5.64802 hours remaining, 211.386719 MB of memory in use. ENERGY: 2229000 628.9485 1905.7589 1842.1154 107.1639 -213240.6152 18112.4587 0.0000 0.0000 34435.7616 -156208.4083 298.1130 -190644.1699 -156118.6937 298.8203 -102.2489 -68.8861 560924.7911 -0.9004 -0.8258 PRESSURE: 2230000 -70.4199 128.301 -234.725 128.3 -228.415 59.4568 -234.726 59.457 -149.861 GPRESSURE: 2230000 -83.0978 96.0429 -259.988 150.907 -229.1 79.1206 -127.648 113.688 -44.4502 PRESSAVG: 2230000 30.7394 7.5678 -11.2484 7.5678 -19.8109 18.7666 -11.2484 18.7666 -11.485 GPRESSAVG: 2230000 30.6348 7.26936 -11.2953 7.73977 -19.7487 19.0629 -11.3674 18.3773 -11.511 TIMING: 2230000 CPU: 5869.22, 0.00260378/step Wall: 5869.22, 0.00260378/step, 5.61982 hours remaining, 211.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230000 630.1688 1872.5256 1829.3479 103.3413 -212677.1543 17980.5220 0.0000 0.0000 34284.7600 -155976.4886 296.8058 -190261.2487 -155887.9304 297.7847 -149.5655 -118.8827 562251.6745 -0.1855 -0.2083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2230000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2230000 WRITING COORDINATES TO RESTART FILE AT STEP 2230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2231000 -221.476 -40.2087 -42.6865 -40.2093 79.7354 -95.7256 -42.6872 -95.7253 -161.523 GPRESSURE: 2231000 -185.875 -139.977 -17.855 64.9939 44.4646 -55.7873 17.221 -82.9883 -70.5047 PRESSAVG: 2231000 -9.72746 1.22643 -17.9977 1.22645 25.2456 0.449231 -17.9977 0.449246 -15.1748 GPRESSAVG: 2231000 -9.67797 0.953784 -17.7997 1.19305 25.4713 0.149699 -17.5059 0.142336 -15.4117 TIMING: 2231000 CPU: 5871.89, 0.0026659/step Wall: 5871.89, 0.0026659/step, 5.75316 hours remaining, 211.585938 MB of memory in use. ENERGY: 2231000 644.0694 1894.0333 1838.5298 108.1810 -212656.4549 17967.8779 0.0000 0.0000 34426.5479 -155777.2157 298.0333 -190203.7636 -155676.3804 298.7875 -101.0879 -70.6383 563660.4953 0.1144 0.1272 PRESSURE: 2232000 -80.7317 1.80036 20.9772 1.80008 -118.142 43.1459 20.9768 43.1453 -171.986 GPRESSURE: 2232000 -32.2714 98.375 -7.20202 16.2616 -77.5578 84.1088 11.5417 13.3942 -154.206 PRESSAVG: 2232000 29.0977 -1.41944 25.3451 -1.41941 -23.7195 13.5726 25.3452 13.5725 -10.1718 GPRESSAVG: 2232000 29.1667 -1.26188 25.1251 -1.50392 -24.0122 13.6216 25.2769 14.197 -9.91748 TIMING: 2232000 CPU: 5874.49, 0.00260189/step Wall: 5874.49, 0.00260189/step, 5.6143 hours remaining, 211.585938 MB of memory in use. ENERGY: 2232000 632.8357 1888.0988 1830.4751 120.3368 -212777.2928 18100.3319 0.0000 0.0000 34240.0039 -155965.2107 296.4183 -190205.2146 -155871.8103 298.7614 -123.6197 -88.0116 562648.9389 -1.5979 -1.5877 LDB: ============= START OF LOAD BALANCING ============== 5878.63 LDB: ============== END OF LOAD BALANCING =============== 5878.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5878.64 LDB: ============= START OF LOAD BALANCING ============== 5878.9 LDB: Largest compute 5796 load 0.024994 is 20.8% of average load 0.120210 LDB: Average compute 0.001359 is 1.1% of average load 0.120210 LDB: TIME 5878.9 LOAD: AVG 0.12021 MAX 0.171887 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.875 MB LDB: TIME 5878.9 LOAD: AVG 0.12021 MAX 0.171887 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: TIME 5878.9 LOAD: AVG 0.12021 MAX 0.171887 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: ============== END OF LOAD BALANCING =============== 5878.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5878.91 PRESSURE: 2233000 -34.8508 132.182 110.975 132.181 -208.651 -110.384 110.976 -110.384 -87.3416 GPRESSURE: 2233000 80.4331 138.667 113.439 130.584 -188.805 -105.346 142.268 -112.548 -130.035 PRESSAVG: 2233000 11.1042 20.2642 -0.0656823 20.2642 21.8655 -13.5581 -0.0657283 -13.558 -34.1738 GPRESSAVG: 2233000 11.3854 20.4957 -0.141191 20.2796 21.7143 -13.2117 -0.0219255 -14.1148 -34.1434 TIMING: 2233000 CPU: 5877.11, 0.00261747/step Wall: 5877.11, 0.00261747/step, 5.64718 hours remaining, 210.757812 MB of memory in use. ENERGY: 2233000 629.2727 1910.2800 1811.4044 98.0935 -213085.6989 18179.9859 0.0000 0.0000 34456.4875 -156000.1749 298.2925 -190456.6624 -155894.4634 297.8385 -110.2810 -79.4690 562399.0442 -0.4014 -0.3479 PRESSURE: 2234000 -284.577 -42.7055 77.2892 -42.7052 -158.225 104.561 77.2887 104.562 29.7528 GPRESSURE: 2234000 -213.18 -58.9367 142.202 -36.1314 -153.879 42.5284 72.0294 65.3522 57.8718 PRESSAVG: 2234000 -12.5964 38.3298 -5.30821 38.3298 3.85853 5.60475 -5.30819 5.60479 5.44537 GPRESSAVG: 2234000 -12.8449 38.0972 -5.09632 38.6221 4.2608 5.44992 -5.57909 5.64109 5.43966 TIMING: 2234000 CPU: 5879.71, 0.00260523/step Wall: 5879.71, 0.00260523/step, 5.62006 hours remaining, 210.757812 MB of memory in use. ENERGY: 2234000 598.6153 1813.5033 1848.0176 103.8523 -213015.0045 18099.3094 0.0000 0.0000 34333.6061 -156218.1006 297.2287 -190551.7067 -156121.7735 297.8763 -137.6829 -103.0626 561695.1404 -1.0975 -1.0481 PRESSURE: 2235000 -333.204 -77.457 110.309 -77.4559 2.2473 -149.184 110.309 -149.183 -166.148 GPRESSURE: 2235000 -261.741 71.2805 71.51 -177.891 14.9332 -108.615 97.0042 -226.734 -147.502 PRESSAVG: 2235000 -17.3553 2.28047 17.7917 2.28048 -15.9668 -10.7548 17.7917 -10.7548 37.3334 GPRESSAVG: 2235000 -17.3701 2.61343 17.7077 1.82926 -16.0858 -11.0315 17.9821 -10.5341 37.5849 TIMING: 2235000 CPU: 5882.31, 0.00259404/step Wall: 5882.31, 0.00259404/step, 5.5952 hours remaining, 210.757812 MB of memory in use. ENERGY: 2235000 636.6080 1867.2903 1833.1274 104.7623 -213042.3014 18124.8334 0.0000 0.0000 34225.5096 -156250.1703 296.2929 -190475.6799 -156152.1876 297.9843 -165.7017 -131.4366 563522.0875 1.3371 1.3764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2235000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2235000 WRITING COORDINATES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2236000 44.3489 -108.123 -32.8437 -108.123 -121.003 132.534 -32.8434 132.534 -164.412 GPRESSURE: 2236000 40.6906 -23.6081 -26.5689 -119.122 -84.2761 107.182 -79.7699 135.354 -101.742 PRESSAVG: 2236000 -24.4237 -22.9304 5.79741 -22.9303 17.1893 -11.138 5.79741 -11.138 -14.2367 GPRESSAVG: 2236000 -24.3642 -22.9845 6.05085 -22.8734 17.0557 -11.3355 5.4756 -11.2753 -14.2978 TIMING: 2236000 CPU: 5884.98, 0.00266998/step Wall: 5884.98, 0.00266998/step, 5.75825 hours remaining, 210.882812 MB of memory in use. ENERGY: 2236000 638.1690 1909.2541 1829.2842 106.3484 -213128.0654 18079.2991 0.0000 0.0000 34336.6971 -156229.0135 297.2554 -190565.7106 -156128.8902 297.2975 -80.3552 -48.4427 560854.0507 -7.1570 -7.2021 LDB: ============= START OF LOAD BALANCING ============== 5889.12 LDB: ============== END OF LOAD BALANCING =============== 5889.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5889.12 LDB: ============= START OF LOAD BALANCING ============== 5889.38 LDB: Largest compute 5796 load 0.024398 is 20.3% of average load 0.120182 LDB: Average compute 0.001365 is 1.1% of average load 0.120182 LDB: TIME 5889.38 LOAD: AVG 0.120182 MAX 0.169604 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 5889.38 LOAD: AVG 0.120182 MAX 0.169604 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 5889.38 LOAD: AVG 0.120182 MAX 0.169604 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 5889.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5889.39 PRESSURE: 2237000 -94.5011 -59.2186 59.193 -59.219 -153.07 26.5411 59.1923 26.5422 -111.329 GPRESSURE: 2237000 -20.5243 -35.6205 10.3196 -45.8032 -131.391 -3.02149 141.458 68.9383 -128.908 PRESSAVG: 2237000 -15.5325 16.3568 4.81355 16.3568 12.9464 -7.13148 4.81352 -7.13146 -3.34267 GPRESSAVG: 2237000 -15.4068 15.7588 4.39623 16.4784 12.6624 -7.25383 4.87809 -6.61733 -3.36379 TIMING: 2237000 CPU: 5887.58, 0.00260775/step Wall: 5887.58, 0.00260775/step, 5.62332 hours remaining, 210.757812 MB of memory in use. ENERGY: 2237000 673.6127 1924.9209 1860.6714 119.6418 -213141.4817 17984.1963 0.0000 0.0000 34483.3583 -156095.0801 298.5251 -190578.4385 -156005.3018 298.2833 -119.6335 -93.6077 562299.0594 -1.9763 -2.0361 PRESSURE: 2238000 -270.942 -206.115 10.4984 -206.114 -119.059 14.9075 10.4982 14.9076 73.2893 GPRESSURE: 2238000 -239.359 -207.954 21.604 -189.456 -89.9688 28.398 -41.6719 -17.9017 102.084 PRESSAVG: 2238000 39.0894 14.4022 -3.59458 14.4022 -29.5375 -10.6514 -3.59452 -10.6514 -16.5875 GPRESSAVG: 2238000 39.2202 14.7389 -3.28889 13.7731 -29.6776 -10.4826 -3.51237 -10.7167 -16.8665 TIMING: 2238000 CPU: 5890.18, 0.00259895/step Wall: 5890.18, 0.00259895/step, 5.60361 hours remaining, 210.960938 MB of memory in use. ENERGY: 2238000 682.8546 1847.9011 1823.3748 105.3318 -213070.0964 18132.4290 0.0000 0.0000 34552.0867 -155926.1183 299.1201 -190478.2050 -155824.5681 298.1264 -105.5707 -75.7480 561442.9539 -2.3452 -2.4413 PRESSURE: 2239000 143.503 -12.0407 152.383 -12.0411 201.451 104.264 152.383 104.262 -106.639 GPRESSURE: 2239000 186.873 -37.0311 262.663 -32.7434 200.298 65.5621 -53.3132 52.1738 -55.8795 PRESSAVG: 2239000 19.296 -23.8517 8.46674 -23.8517 -34.7388 -13.8158 8.46667 -13.8157 35.4642 GPRESSAVG: 2239000 19.1814 -23.7935 8.89971 -23.6002 -34.5593 -13.742 8.38846 -13.9245 35.1713 TIMING: 2239000 CPU: 5892.78, 0.00259812/step Wall: 5892.78, 0.00259812/step, 5.60112 hours remaining, 210.960938 MB of memory in use. ENERGY: 2239000 656.2823 1868.6280 1822.4010 115.1423 -213138.9691 18078.1694 0.0000 0.0000 34452.9789 -156145.3672 298.2621 -190598.3461 -156046.5195 298.3789 79.4383 110.4304 558687.7072 6.6738 6.5978 PRESSURE: 2240000 93.1415 95.228 -40.1286 95.2273 -242.491 -170.309 -40.1283 -170.309 -231.69 GPRESSURE: 2240000 86.1139 16.7746 -86.3211 203.855 -172.339 -75.3978 -42.7448 -196.968 -209.995 PRESSAVG: 2240000 33.8369 -9.78748 -19.4748 -9.78748 -8.00735 -7.41432 -19.4748 -7.4143 -7.90899 GPRESSAVG: 2240000 33.9824 -9.77896 -19.8162 -9.79512 -8.20361 -7.36073 -19.2065 -7.29367 -7.75741 TIMING: 2240000 CPU: 5895.38, 0.00260005/step Wall: 5895.38, 0.00260005/step, 5.60455 hours remaining, 210.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240000 647.9813 1913.5908 1846.1184 102.7673 -212626.6317 17936.6029 0.0000 0.0000 34428.3965 -155751.1745 298.0493 -190179.5709 -155659.7274 298.8534 -127.0131 -98.7401 562664.8436 5.9735 6.0071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2240000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2240000 WRITING COORDINATES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5899.54 LDB: ============== END OF LOAD BALANCING =============== 5899.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5899.54 LDB: ============= START OF LOAD BALANCING ============== 5899.8 LDB: Largest compute 5787 load 0.024372 is 20.3% of average load 0.120192 LDB: Average compute 0.001365 is 1.1% of average load 0.120192 LDB: TIME 5899.8 LOAD: AVG 0.120192 MAX 0.167943 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 5899.8 LOAD: AVG 0.120192 MAX 0.167943 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: TIME 5899.8 LOAD: AVG 0.120192 MAX 0.167943 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: ============== END OF LOAD BALANCING =============== 5899.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5899.81 PRESSURE: 2241000 -25.4057 72.5038 -65.6059 72.5036 311.164 -44.1047 -65.6065 -44.1037 420.114 GPRESSURE: 2241000 9.54149 -61.3437 -110.589 33.2664 329.017 -66.43 46.3174 -1.9265 463.248 PRESSAVG: 2241000 -8.52034 36.9156 20.6847 36.9156 -16.978 -24.2506 20.6848 -24.2506 17.4532 GPRESSAVG: 2241000 -8.57045 36.7425 21.1548 37.2931 -16.7474 -24.0744 20.8163 -24.1913 17.4009 TIMING: 2241000 CPU: 5898.01, 0.0026278/step Wall: 5898.01, 0.0026278/step, 5.66364 hours remaining, 211.453125 MB of memory in use. ENERGY: 2241000 631.5746 1932.4501 1881.0843 102.8382 -212804.6797 18303.4373 0.0000 0.0000 34535.6734 -155417.6218 298.9780 -189953.2952 -155331.5345 299.2481 235.2906 267.2686 560996.9577 -2.6817 -2.6390 PRESSURE: 2242000 -14.8432 -184.84 67.6363 -184.839 113.07 -13.7666 67.6358 -13.768 -100.406 GPRESSURE: 2242000 19.071 -208.464 39.5798 -150.867 79.2328 -60.9602 100.437 42.069 -17.4133 PRESSAVG: 2242000 18.6797 -17.6341 -7.90375 -17.6341 -13.7746 -0.053179 -7.90373 -0.053143 23.224 GPRESSAVG: 2242000 18.6425 -17.6899 -8.22006 -17.5371 -13.8266 -0.0253902 -7.78804 -0.0332946 23.1706 TIMING: 2242000 CPU: 5900.61, 0.00260131/step Wall: 5900.61, 0.00260131/step, 5.60583 hours remaining, 211.453125 MB of memory in use. ENERGY: 2242000 632.0353 1962.6720 1822.3020 112.2449 -212731.2504 18212.7636 0.0000 0.0000 34421.3096 -155567.9229 297.9879 -189989.2325 -155476.9000 300.4327 -0.7263 26.9635 563040.6769 9.3764 9.3289 PRESSURE: 2243000 45.4184 -29.7143 -2.9516 -29.713 -221.731 126.027 -2.95173 126.027 36.4935 GPRESSURE: 2243000 73.1881 -102.845 -28.1469 -56.8165 -202.658 67.7965 -55.6719 180.476 81.2747 PRESSAVG: 2243000 -8.19539 -16.9901 -9.99647 -16.9901 33.663 -24.7007 -9.99645 -24.7007 -34.8617 GPRESSAVG: 2243000 -8.31286 -16.3765 -9.7964 -17.4397 33.6044 -24.6855 -10.364 -24.7217 -34.712 TIMING: 2243000 CPU: 5903.21, 0.00260194/step Wall: 5903.21, 0.00260194/step, 5.60647 hours remaining, 211.453125 MB of memory in use. ENERGY: 2243000 626.6989 1893.7769 1836.0721 109.2533 -212806.9233 18155.0638 0.0000 0.0000 34637.5097 -155548.5484 299.8596 -190186.0581 -155447.5590 299.8394 -46.6064 -16.0651 563116.0928 -3.1313 -3.1402 PRESSURE: 2244000 -167.588 155.717 101.381 155.717 -137.233 96.1238 101.38 96.1235 -553.919 GPRESSURE: 2244000 -135.503 186.609 60.1489 86.2876 -149.432 105.204 132.782 98.0284 -475.861 PRESSAVG: 2244000 -11.3797 33.7225 36.6386 33.7224 27.0277 -12.6956 36.6386 -12.6956 11.6049 GPRESSAVG: 2244000 -11.075 33.4717 37.0227 33.8314 26.9352 -12.0418 36.5449 -13.0296 11.4822 TIMING: 2244000 CPU: 5905.81, 0.00260083/step Wall: 5905.81, 0.00260083/step, 5.60334 hours remaining, 211.453125 MB of memory in use. ENERGY: 2244000 671.1786 1908.3860 1829.6603 100.3718 -212546.2145 17850.2985 0.0000 0.0000 34585.2660 -155601.0533 299.4073 -190186.3192 -155502.4133 299.5146 -286.2465 -253.5989 563910.6516 9.0843 9.1141 LDB: ============= START OF LOAD BALANCING ============== 5909.96 LDB: ============== END OF LOAD BALANCING =============== 5909.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5909.96 LDB: ============= START OF LOAD BALANCING ============== 5910.22 LDB: Largest compute 5795 load 0.024950 is 20.7% of average load 0.120252 LDB: Average compute 0.001366 is 1.1% of average load 0.120252 LDB: TIME 5910.22 LOAD: AVG 0.120252 MAX 0.17028 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 5910.22 LOAD: AVG 0.120252 MAX 0.17028 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 5910.22 LOAD: AVG 0.120252 MAX 0.17028 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 5910.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5910.23 PRESSURE: 2245000 46.3903 84.0948 69.3546 84.0944 129.923 152.359 69.3552 152.358 -384.612 GPRESSURE: 2245000 41.3712 15.1847 -6.34205 77.8736 157.165 57.2745 50.1927 183.489 -319.074 PRESSAVG: 2245000 -1.4496 -4.45241 -19.0259 -4.45244 2.63684 8.87841 -19.0258 8.87844 -2.27673 GPRESSAVG: 2245000 -1.61769 -4.72889 -18.924 -3.98466 2.4542 8.29157 -19.3809 9.29834 -1.99479 TIMING: 2245000 CPU: 5908.43, 0.00261779/step Wall: 5908.43, 0.00261779/step, 5.63915 hours remaining, 211.968750 MB of memory in use. ENERGY: 2245000 644.1725 1853.0877 1873.6705 101.4713 -212902.3548 18058.7515 0.0000 0.0000 34637.0779 -155734.1234 299.8558 -190371.2013 -155640.7615 299.5774 -69.4326 -40.1793 561391.8366 -0.3632 -0.3861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2245000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2245000 WRITING COORDINATES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2246000 62.6066 58.0752 63.3136 58.0748 -65.8067 8.48918 63.3147 8.48807 -100.63 GPRESSURE: 2246000 34.4592 28.9467 174.735 -9.46886 50.0727 -34.0142 23.2595 67.7001 -91.1117 PRESSAVG: 2246000 42.1985 -5.60086 2.57842 -5.60086 -2.2962 -7.68446 2.57841 -7.6844 -26.0893 GPRESSAVG: 2246000 42.2042 -5.65289 1.88576 -6.10477 -2.11813 -8.04047 3.20077 -7.77867 -26.3463 TIMING: 2246000 CPU: 5911.09, 0.00266257/step Wall: 5911.09, 0.00266257/step, 5.73488 hours remaining, 212.167969 MB of memory in use. ENERGY: 2246000 627.6925 1883.1305 1857.4139 98.9232 -212550.5763 17993.6467 0.0000 0.0000 34582.6679 -155507.1016 299.3848 -190089.7695 -155414.5262 299.5472 -34.6099 -2.1933 562701.0769 4.6043 4.5799 PRESSURE: 2247000 -48.7006 -87.9786 -73.9834 -87.9785 -332.516 80.2789 -73.9833 80.2788 -26.1663 GPRESSURE: 2247000 -21.508 -59.9051 -66.0274 -171.247 -297.856 110.779 -74.7041 48.2165 2.89949 PRESSAVG: 2247000 -7.05157 0.156884 -26.0926 0.156841 21.1259 -4.85738 -26.0926 -4.85738 0.367188 GPRESSAVG: 2247000 -6.86067 0.449436 -25.9061 0.355135 21.1648 -4.63332 -26.4404 -4.82948 0.330472 TIMING: 2247000 CPU: 5913.68, 0.00259066/step Wall: 5913.68, 0.00259066/step, 5.57928 hours remaining, 212.167969 MB of memory in use. ENERGY: 2247000 665.6786 1871.8483 1861.4174 112.3558 -212639.7869 17939.4544 0.0000 0.0000 34692.3578 -155496.6746 300.3344 -190189.0324 -155407.1694 300.0750 -135.7944 -105.4883 562171.0748 4.8138 4.8782 PRESSURE: 2248000 -116.937 -174.641 58.3608 -174.643 -245.348 -122.083 58.3624 -122.083 -304.197 GPRESSURE: 2248000 -61.6409 -210.083 74.7503 -119.583 -211.75 -71.3564 55.1704 -182.068 -306.006 PRESSAVG: 2248000 15.9319 -1.60151 -1.35265 -1.60152 -15.0174 17.1246 -1.35265 17.1246 -5.70806 GPRESSAVG: 2248000 15.6416 -1.85528 -1.21905 -1.78842 -14.7131 16.9443 -1.14588 17.4556 -5.71638 TIMING: 2248000 CPU: 5916.29, 0.00260261/step Wall: 5916.29, 0.00260261/step, 5.60429 hours remaining, 212.167969 MB of memory in use. ENERGY: 2248000 640.0708 1888.3047 1880.0012 97.5092 -212964.4349 17945.0242 0.0000 0.0000 34509.4213 -156004.1034 298.7507 -190513.5247 -155907.5495 299.8593 -222.1607 -193.1323 562691.4733 -1.5979 -1.5960 LDB: ============= START OF LOAD BALANCING ============== 5920.43 LDB: ============== END OF LOAD BALANCING =============== 5920.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5920.43 LDB: ============= START OF LOAD BALANCING ============== 5920.69 LDB: Largest compute 5795 load 0.025584 is 21.3% of average load 0.120212 LDB: Average compute 0.001365 is 1.1% of average load 0.120212 LDB: TIME 5920.69 LOAD: AVG 0.120212 MAX 0.17201 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.156 MB LDB: TIME 5920.7 LOAD: AVG 0.120212 MAX 0.17201 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: TIME 5920.7 LOAD: AVG 0.120212 MAX 0.17201 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: ============== END OF LOAD BALANCING =============== 5920.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5920.7 PRESSURE: 2249000 -249.514 -38.9414 56.7765 -38.9415 -124.232 -195.586 56.7758 -195.586 -158.384 GPRESSURE: 2249000 -183.329 -54.213 53.2168 -84.144 -102.313 -171.193 18.152 -149.926 -159.747 PRESSAVG: 2249000 10.4315 10.2928 18.169 10.2928 8.12497 0.38755 18.169 0.387555 -9.84015 GPRESSAVG: 2249000 10.2243 10.2558 18.133 10.7809 8.1055 0.332376 18.2199 0.369838 -9.91888 TIMING: 2249000 CPU: 5918.91, 0.00261974/step Wall: 5918.91, 0.00261974/step, 5.64045 hours remaining, 211.714844 MB of memory in use. ENERGY: 2249000 644.9722 1825.0075 1852.5518 100.7495 -212751.1623 17869.1955 0.0000 0.0000 34763.4810 -155695.2047 300.9501 -190458.6857 -155592.2331 298.9968 -177.3766 -148.4629 561658.3858 2.9054 2.8036 PRESSURE: 2250000 -260.308 42.2046 121.204 42.2045 153.848 75.3959 121.203 75.3961 -136.405 GPRESSURE: 2250000 -205.582 109.75 239.545 19.0529 173.35 86.2938 80.9682 84.2669 -101.503 PRESSAVG: 2250000 6.82257 7.34955 -20.7002 7.34953 14.3088 10.4365 -20.7002 10.4366 -7.1547 GPRESSAVG: 2250000 7.04078 7.61807 -20.3741 6.65064 14.0961 10.7509 -21.1149 9.73778 -7.3605 TIMING: 2250000 CPU: 5921.5, 0.00259812/step Wall: 5921.5, 0.00259812/step, 5.59317 hours remaining, 211.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2250000 634.2345 1888.8891 1886.1174 112.6023 -212645.5798 18045.8026 0.0000 0.0000 34307.7068 -155770.2272 297.0045 -190077.9340 -155680.8996 298.9050 -80.9552 -44.5783 563055.8840 4.6589 4.5921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2250000 WRITING COORDINATES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251000 -124.402 25.8262 -155.926 25.8265 -72.1826 72.092 -155.925 72.0911 -264.604 GPRESSURE: 2251000 -116.88 110.414 -162.031 -42.6092 -6.8673 53.9761 -158.853 185.29 -248.552 PRESSAVG: 2251000 -7.21203 -3.65855 33.065 -3.65859 2.05495 15.649 33.0649 15.649 -1.94816 GPRESSAVG: 2251000 -7.19888 -3.61552 32.7634 -3.44046 2.12077 15.2943 33.5913 15.6986 -1.92449 TIMING: 2251000 CPU: 5924.13, 0.0026251/step Wall: 5924.13, 0.0026251/step, 5.65052 hours remaining, 211.917969 MB of memory in use. ENERGY: 2251000 662.6255 1923.7105 1814.2263 95.0248 -212751.2154 17875.6706 0.0000 0.0000 34639.3842 -155740.5733 299.8758 -190379.9576 -155646.1216 299.5599 -153.7295 -124.0998 561216.3120 -2.3684 -2.3342 PRESSURE: 2252000 -322.357 19.0396 56.105 19.0403 -30.3002 -66.2238 56.1044 -66.2234 -140.61 GPRESSURE: 2252000 -244.228 -15.7817 132.153 18.0137 -13.0538 -43.8571 -6.20573 -97.5901 -148.083 PRESSAVG: 2252000 -0.503593 -28.9833 12.6537 -28.9833 17.2873 25.2632 12.6537 25.2632 -12.1835 GPRESSAVG: 2252000 -0.535203 -29.0868 12.5831 -29.0366 17.2651 25.346 12.451 25.5982 -12.0484 TIMING: 2252000 CPU: 5926.72, 0.00259636/step Wall: 5926.72, 0.00259636/step, 5.58795 hours remaining, 211.917969 MB of memory in use. ENERGY: 2252000 652.8018 1859.9953 1851.9102 95.9845 -212753.3577 17976.0000 0.0000 0.0000 34481.0363 -155835.6297 298.5050 -190316.6660 -155740.1496 299.6017 -164.4222 -135.1217 562588.2959 1.5334 1.5605 LDB: ============= START OF LOAD BALANCING ============== 5930.87 LDB: ============== END OF LOAD BALANCING =============== 5930.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5930.87 LDB: ============= START OF LOAD BALANCING ============== 5931.13 LDB: Largest compute 5796 load 0.025000 is 20.8% of average load 0.120287 LDB: Average compute 0.001359 is 1.1% of average load 0.120287 LDB: TIME 5931.13 LOAD: AVG 0.120287 MAX 0.172321 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 5931.13 LOAD: AVG 0.120287 MAX 0.172321 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: TIME 5931.13 LOAD: AVG 0.120287 MAX 0.172321 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5931.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5931.14 PRESSURE: 2253000 -192.21 30.3848 -15.1638 30.3851 117.021 27.6527 -15.1635 27.6523 -133.264 GPRESSURE: 2253000 -204.041 2.44993 -81.8303 47.364 172.605 78.8854 -116.186 33.5585 -92.4165 PRESSAVG: 2253000 48.83 -14.1671 29.3584 -14.1671 -31.8174 9.21928 29.3584 9.21933 -22.0442 GPRESSAVG: 2253000 48.7275 -14.0559 29.2004 -14.3951 -31.787 9.00544 29.3656 9.11628 -21.8953 TIMING: 2253000 CPU: 5929.34, 0.00261177/step Wall: 5929.34, 0.00261177/step, 5.62039 hours remaining, 210.757812 MB of memory in use. ENERGY: 2253000 636.1425 1915.6597 1852.4967 97.2515 -212787.8610 18066.3819 0.0000 0.0000 34541.0805 -155678.8481 299.0248 -190219.9287 -155585.5672 299.0962 -69.4843 -41.2841 561492.2072 -1.6772 -1.6516 PRESSURE: 2254000 -111.354 -55.9949 -34.9498 -55.996 174.443 -116.363 -34.9496 -116.361 -275.829 GPRESSURE: 2254000 -105.54 -1.78873 -65.7115 -106.188 179.512 -89.693 54.8723 -207.611 -182.884 PRESSAVG: 2254000 -11.4944 -18.2645 10.7171 -18.2645 25.1914 -18.9776 10.7171 -18.9776 -18.3022 GPRESSAVG: 2254000 -11.3443 -18.0835 11.1454 -18.2919 25.171 -19.1751 10.9367 -18.8185 -18.3673 TIMING: 2254000 CPU: 5931.94, 0.00260212/step Wall: 5931.94, 0.00260212/step, 5.59888 hours remaining, 210.757812 MB of memory in use. ENERGY: 2254000 647.6391 1913.9123 1846.3376 99.1386 -212454.4551 17996.8317 0.0000 0.0000 34457.5583 -155493.0374 298.3017 -189950.5957 -155393.3701 299.7284 -70.9136 -36.3039 563615.3344 -1.5351 -1.5135 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2255000 WRITING COORDINATES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2255000 -161.242 -34.8977 0.982434 -34.8995 -109.317 31.3474 0.981753 31.3502 -12.3896 GPRESSURE: 2255000 -90.3391 51.9541 2.24545 -98.8866 -101.216 114.584 -0.481287 -83.0413 -0.562048 PRESSAVG: 2255000 -24.5037 -13.365 0.276411 -13.365 18.3949 -25.3724 0.276414 -25.3724 14.5932 GPRESSAVG: 2255000 -24.3493 -13.8029 0.0221545 -13.3058 18.2945 -25.2883 0.0743426 -25.0792 14.4632 TIMING: 2255000 CPU: 5934.78, 0.00284582/step Wall: 5934.78, 0.00284582/step, 6.12247 hours remaining, 210.757812 MB of memory in use. ENERGY: 2255000 658.8532 1852.2196 1837.4979 104.3769 -212796.1368 18113.2931 0.0000 0.0000 34641.4263 -155588.4699 299.8935 -190229.8962 -155494.9249 299.8136 -94.3162 -64.0391 560656.9385 2.8281 2.8028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2255000 PRESSURE: 2256000 -106.068 -38.7664 96.4504 -38.7668 170.567 -37.4279 96.4513 -37.4277 -290.822 GPRESSURE: 2256000 -55.8229 -41.7157 39.6293 -9.00642 191.724 -83.5566 174.362 0.797197 -266.749 PRESSAVG: 2256000 -4.3701 -9.74026 -10.8118 -9.74029 13.3776 4.23547 -10.8118 4.23549 -8.11514 GPRESSAVG: 2256000 -4.28932 -9.47724 -10.7239 -9.51944 13.3095 4.19017 -10.1639 3.84565 -7.91874 TIMING: 2256000 CPU: 5937.5, 0.00271978/step Wall: 5937.5, 0.00271978/step, 5.85056 hours remaining, 210.757812 MB of memory in use. ENERGY: 2256000 651.9518 1941.1236 1876.5409 106.3398 -212335.1515 17873.1932 0.0000 0.0000 34773.3638 -155112.6384 301.0357 -189886.0021 -155025.1209 300.5223 -75.4409 -43.6159 562800.9548 0.2974 0.3672 LDB: ============= START OF LOAD BALANCING ============== 5941.65 LDB: ============== END OF LOAD BALANCING =============== 5941.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5941.65 LDB: ============= START OF LOAD BALANCING ============== 5941.91 LDB: Largest compute 5795 load 0.025073 is 20.9% of average load 0.120179 LDB: Average compute 0.001355 is 1.1% of average load 0.120179 LDB: TIME 5941.91 LOAD: AVG 0.120179 MAX 0.172056 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 5941.92 LOAD: AVG 0.120179 MAX 0.172056 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: TIME 5941.92 LOAD: AVG 0.120179 MAX 0.172056 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5941.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5941.92 PRESSURE: 2257000 -1.0037 -90.3622 72.275 -90.3626 -105.126 -14.4729 72.2744 -14.4719 -234.323 GPRESSURE: 2257000 33.5969 -13.7707 174.166 -110.265 -114.392 -101.399 -12.7948 -40.5081 -167.227 PRESSAVG: 2257000 -7.31144 -12.6918 -12.0129 -12.6918 -3.17114 18.6174 -12.0129 18.6174 14.4098 GPRESSAVG: 2257000 -7.74269 -12.8609 -11.8536 -12.9204 -3.11732 18.6248 -12.6302 18.4247 14.644 TIMING: 2257000 CPU: 5940.12, 0.00261535/step Wall: 5940.12, 0.00261535/step, 5.62518 hours remaining, 212.613281 MB of memory in use. ENERGY: 2257000 661.7564 1826.2479 1860.5945 102.4435 -212471.8001 18082.2526 0.0000 0.0000 34542.3949 -155396.1103 299.0362 -189938.5052 -155299.4396 300.0157 -113.4842 -82.6742 562890.0132 1.3091 1.2613 PRESSURE: 2258000 -121.7 97.297 5.80849 97.2977 -49.1595 87.3601 5.80834 87.3598 252.911 GPRESSURE: 2258000 -116.049 207.011 3.67176 32.7191 38.849 62.6344 -9.9254 88.8648 249.374 PRESSAVG: 2258000 24.3135 -25.9993 11.1122 -25.9993 -18.8182 27.6114 11.1122 27.6114 15.1795 GPRESSAVG: 2258000 24.5408 -25.9716 10.7261 -26.134 -18.9147 27.8184 11.3454 27.9731 14.8581 TIMING: 2258000 CPU: 5942.73, 0.00260721/step Wall: 5942.73, 0.00260721/step, 5.60694 hours remaining, 212.613281 MB of memory in use. ENERGY: 2258000 618.3381 1868.5589 1870.5229 117.5263 -212835.2124 18195.2650 0.0000 0.0000 34755.3552 -155409.6461 300.8798 -190165.0013 -155315.3861 299.3371 27.3505 57.3913 563325.1666 6.8916 6.8281 PRESSURE: 2259000 -42.713 15.6733 -29.5363 15.6729 293.602 -79.0003 -29.5364 -78.9997 119.382 GPRESSURE: 2259000 46.4764 10.4322 35.2058 104.952 322.495 -64.4599 -11.5698 -64.0433 101.504 PRESSAVG: 2259000 1.61987 -8.99609 18.618 -8.99608 -7.5354 25.7821 18.618 25.7821 14.5475 GPRESSAVG: 2259000 1.38617 -8.64305 18.8711 -9.42661 -7.50535 25.9763 18.4323 25.4596 14.7837 TIMING: 2259000 CPU: 5945.32, 0.002596/step Wall: 5945.32, 0.002596/step, 5.58213 hours remaining, 212.613281 MB of memory in use. ENERGY: 2259000 593.1756 1928.5554 1838.7218 98.3891 -212859.6515 18271.6340 0.0000 0.0000 34649.0593 -155480.1163 299.9596 -190129.1756 -155380.0622 300.0615 123.4236 156.8251 561893.8560 2.8773 2.8882 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2260000 WRITING COORDINATES TO RESTART FILE AT STEP 2260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2260000 -55.4144 81.3104 -164.973 81.3104 -96.6284 -55.8564 -164.974 -55.8552 -32.2905 GPRESSURE: 2260000 -40.2766 87.6489 -160.451 173.924 -45.9298 -15.1375 -131.904 -80.749 7.64763 PRESSAVG: 2260000 11.5249 -7.67037 23.7193 -7.67042 7.10291 30.2545 23.7193 30.2546 -12.8771 GPRESSAVG: 2260000 11.7817 -8.56105 23.6846 -6.98571 7.29956 29.9949 24.3451 30.0901 -13.4142 TIMING: 2260000 CPU: 5948.15, 0.00282846/step Wall: 5948.15, 0.00282846/step, 6.08119 hours remaining, 212.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260000 617.0453 1922.7440 1832.7918 115.0235 -212660.7870 17982.6383 0.0000 0.0000 34646.5741 -155543.9700 299.9381 -190190.5440 -155446.4729 299.8284 -61.4444 -26.1862 562223.4730 1.9169 1.8890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2260000 LDB: ============= START OF LOAD BALANCING ============== 5952.32 LDB: ============== END OF LOAD BALANCING =============== 5952.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5952.32 LDB: ============= START OF LOAD BALANCING ============== 5952.58 LDB: Largest compute 5796 load 0.024525 is 20.4% of average load 0.120223 LDB: Average compute 0.001362 is 1.1% of average load 0.120223 LDB: TIME 5952.58 LOAD: AVG 0.120223 MAX 0.171763 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 5952.58 LOAD: AVG 0.120223 MAX 0.171763 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 5952.58 LOAD: AVG 0.120223 MAX 0.171763 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5952.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5952.59 PRESSURE: 2261000 49.71 -24.9215 -100.633 -24.921 83.4809 -18.9485 -100.633 -18.9468 -167.615 GPRESSURE: 2261000 34.8446 -62.1554 -136.815 91.4461 107.544 -21.0467 -132.955 15.7077 -79.4918 PRESSAVG: 2261000 -0.0216464 -2.27166 15.3686 -2.27169 -11.4866 31.8902 15.3686 31.8902 5.19759 GPRESSAVG: 2261000 -0.284799 -1.65458 15.3945 -2.52257 -11.6616 31.7349 15.1738 32.29 5.47639 TIMING: 2261000 CPU: 5950.78, 0.00263073/step Wall: 5950.78, 0.00263073/step, 5.65534 hours remaining, 211.527344 MB of memory in use. ENERGY: 2261000 656.9628 1873.8450 1861.1073 103.0536 -212759.2240 18117.5045 0.0000 0.0000 34409.7361 -155737.0148 297.8877 -190146.7509 -155642.0231 299.1775 -11.4747 20.9656 562759.2400 -2.1035 -2.1567 PRESSURE: 2262000 -190.222 13.4377 -65.0229 13.4368 -295.795 142.086 -65.0218 142.085 -25.5305 GPRESSURE: 2262000 -104.139 -6.9506 -63.2033 42.4172 -239.72 188.04 -33.0967 135.305 -61.8599 PRESSAVG: 2262000 -5.60181 3.31931 27.2261 3.31933 14.3976 17.1736 27.2261 17.1736 10.6228 GPRESSAVG: 2262000 -5.39225 2.89235 27.3786 3.18942 14.1272 16.9016 26.854 17.2431 10.6193 TIMING: 2262000 CPU: 5953.38, 0.00259846/step Wall: 5953.38, 0.00259846/step, 5.58525 hours remaining, 211.597656 MB of memory in use. ENERGY: 2262000 664.2855 1827.1502 1840.5247 99.5223 -212582.4086 17806.6111 0.0000 0.0000 34464.0590 -155880.2558 298.3580 -190344.3148 -155779.5122 298.9207 -170.5161 -135.2396 562870.5192 6.4729 6.4514 PRESSURE: 2263000 -71.6209 -76.2431 23.6452 -76.2429 62.8829 -12.2721 23.6449 -12.2722 30.4284 GPRESSURE: 2263000 -46.9358 -34.5226 -28.2224 -116.097 127.638 -15.8916 71.4357 0.775115 47.3982 PRESSAVG: 2263000 -48.1444 15.6105 3.42358 15.6105 12.3789 -7.82593 3.42359 -7.82593 39.8628 GPRESSAVG: 2263000 -48.6297 16.1799 3.25782 15.2583 12.7572 -7.37082 3.96844 -8.19242 39.9074 TIMING: 2263000 CPU: 5955.99, 0.00260455/step Wall: 5955.99, 0.00260455/step, 5.59762 hours remaining, 211.597656 MB of memory in use. ENERGY: 2263000 634.1168 1859.5353 1824.5299 103.1618 -212969.0097 18347.1298 0.0000 0.0000 34426.2526 -155774.2835 298.0307 -190200.5361 -155688.6806 298.6789 7.2301 42.7000 562881.1601 1.3658 1.3450 PRESSURE: 2264000 209.684 114.845 -2.40886 114.846 74.5341 -9.8048 -2.40848 -9.80382 -214.908 GPRESSURE: 2264000 201.553 74.6608 -87.3603 118.07 123.121 -54.3866 18.4491 30.4868 -150.976 PRESSAVG: 2264000 10.0824 -11.1986 29.7696 -11.1987 -7.43651 8.02167 29.7696 8.02166 7.82896 GPRESSAVG: 2264000 10.2742 -11.1795 29.6004 -11.0815 -7.74194 7.35823 29.9097 8.82825 7.66434 TIMING: 2264000 CPU: 5958.59, 0.00260889/step Wall: 5958.59, 0.00260889/step, 5.60622 hours remaining, 211.597656 MB of memory in use. ENERGY: 2264000 618.4250 1849.7892 1855.2056 116.2483 -213055.1314 18238.4619 0.0000 0.0000 34506.8822 -155870.1193 298.7287 -190377.0015 -155782.6402 298.8207 23.1036 57.8993 560670.6556 3.4916 3.3989 LDB: ============= START OF LOAD BALANCING ============== 5962.74 LDB: ============== END OF LOAD BALANCING =============== 5962.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5962.74 LDB: ============= START OF LOAD BALANCING ============== 5963 LDB: Largest compute 5796 load 0.024264 is 20.2% of average load 0.120256 LDB: Average compute 0.001367 is 1.1% of average load 0.120256 LDB: TIME 5963 LOAD: AVG 0.120256 MAX 0.173765 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 5963 LOAD: AVG 0.120256 MAX 0.173765 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 5963 LOAD: AVG 0.120256 MAX 0.173765 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: ============== END OF LOAD BALANCING =============== 5963 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5963.01 PRESSURE: 2265000 0.210951 -55.9306 49.0088 -55.9305 -269.567 -44.1445 49.0085 -44.1446 -104.812 GPRESSURE: 2265000 -15.1285 -58.191 89.8368 -33.8631 -253.117 -20.7323 26.5428 -54.2179 -16.3289 PRESSAVG: 2265000 48.5847 23.031 -21.0626 23.0309 -20.593 11.1231 -21.0625 11.1231 -23.7853 GPRESSAVG: 2265000 48.5858 22.8679 -21.1498 23.3268 -20.5945 11.4466 -21.0225 10.7837 -23.7558 TIMING: 2265000 CPU: 5961.21, 0.00262039/step Wall: 5961.21, 0.00262039/step, 5.63019 hours remaining, 211.269531 MB of memory in use. ENERGY: 2265000 617.2868 1872.4327 1843.9758 119.2097 -213230.4326 18129.0234 0.0000 0.0000 34618.0804 -156030.4237 299.6914 -190648.5041 -155936.5978 298.7563 -124.7227 -94.8582 561081.6000 1.4022 1.4118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2265000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2265000 WRITING COORDINATES TO RESTART FILE AT STEP 2265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2266000 -35.9577 4.86193 -0.802076 4.86305 126.767 -41.7875 -0.801602 -41.7878 -237.001 GPRESSURE: 2266000 2.58948 6.93507 -11.4241 45.6468 133.641 -59.222 -43.7843 25.8843 -187.889 PRESSAVG: 2266000 27.8112 18.8644 47.5669 18.8644 -20.3596 5.69665 47.5669 5.69665 12.6472 GPRESSAVG: 2266000 28.0075 19.3239 47.214 18.5486 -20.3755 5.71218 47.5469 5.82114 12.4375 TIMING: 2266000 CPU: 5964.29, 0.0030779/step Wall: 5964.29, 0.0030779/step, 6.61236 hours remaining, 211.269531 MB of memory in use. ENERGY: 2266000 670.6858 1869.4235 1848.3958 115.8206 -213096.5764 18140.2974 0.0000 0.0000 34679.2860 -155772.6673 300.2212 -190451.9533 -155673.8407 298.5318 -48.7307 -17.2193 561440.9693 6.6996 6.6898 PRESSURE: 2267000 214.751 -70.8769 -144.3 -70.8766 260.68 25.8126 -144.3 25.8137 -303.132 GPRESSURE: 2267000 304.748 -103.869 -203.726 -42.9792 244.681 21.5493 -163.427 -24.039 -272.643 PRESSAVG: 2267000 -1.81371 -48.6229 34.1077 -48.6229 -20.0237 -1.34821 34.1077 -1.34823 32.1847 GPRESSAVG: 2267000 -1.70324 -48.9462 34.248 -48.3608 -19.915 -1.06133 34.0272 -1.4879 31.9722 TIMING: 2267000 CPU: 5966.9, 0.00260767/step Wall: 5966.9, 0.00260767/step, 5.60143 hours remaining, 211.269531 MB of memory in use. ENERGY: 2267000 616.4449 1871.6369 1830.8431 96.4443 -212821.0714 18198.0778 0.0000 0.0000 34594.8957 -155612.7286 299.4907 -190207.6244 -155513.7488 299.1488 57.4332 92.2623 563136.5680 3.4491 3.4513 PRESSURE: 2268000 -133.964 10.2145 -111.91 10.2128 -379.225 -114.59 -111.911 -114.589 -151.327 GPRESSURE: 2268000 -124.675 -60.3929 -101.525 10.2399 -293.965 -100.393 -108.308 -124.816 -135.195 PRESSAVG: 2268000 -1.51707 15.5229 -12.4123 15.5228 -1.30371 10.0072 -12.4123 10.0072 6.44441 GPRESSAVG: 2268000 -1.65989 15.3788 -12.2428 15.4833 -1.41261 9.34303 -12.6961 10.518 6.53918 TIMING: 2268000 CPU: 5969.5, 0.00259956/step Wall: 5969.5, 0.00259956/step, 5.58328 hours remaining, 211.269531 MB of memory in use. ENERGY: 2268000 659.6812 1826.4192 1837.4352 101.0789 -212521.1937 17947.2748 0.0000 0.0000 34552.0294 -155597.2749 299.1196 -190149.3044 -155499.9283 299.2543 -221.5050 -184.6116 561469.7478 1.2079 1.1556 LDB: ============= START OF LOAD BALANCING ============== 5973.64 LDB: ============== END OF LOAD BALANCING =============== 5973.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5973.65 LDB: ============= START OF LOAD BALANCING ============== 5973.91 LDB: Largest compute 5795 load 0.024510 is 20.4% of average load 0.120200 LDB: Average compute 0.001366 is 1.1% of average load 0.120200 LDB: TIME 5973.91 LOAD: AVG 0.1202 MAX 0.171876 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 5973.91 LOAD: AVG 0.1202 MAX 0.171876 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.109 MB LDB: TIME 5973.91 LOAD: AVG 0.1202 MAX 0.171876 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5973.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5973.92 PRESSURE: 2269000 -287.393 -51.8848 123.447 -51.8844 -196.236 -115.461 123.448 -115.459 -197.103 GPRESSURE: 2269000 -200.253 -87.315 156.181 -43.4135 -189.555 -50.8203 60.6866 -108.596 -200.799 PRESSAVG: 2269000 7.53382 0.950206 17.5912 0.950162 -3.88038 4.70917 17.5912 4.70919 -15.2563 GPRESSAVG: 2269000 7.70792 1.08073 17.7275 0.760944 -3.84199 4.88904 17.5567 4.59494 -15.2864 TIMING: 2269000 CPU: 5972.11, 0.00261519/step Wall: 5972.11, 0.00261519/step, 5.61613 hours remaining, 211.527344 MB of memory in use. ENERGY: 2269000 651.0591 1923.5785 1835.6261 126.2435 -211914.6707 17541.6311 0.0000 0.0000 34369.6512 -155466.8812 297.5407 -189836.5324 -155373.5607 299.8669 -226.9107 -196.8686 562334.5167 -3.8676 -3.8068 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2270000 WRITING COORDINATES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2270000 -89.5625 59.0864 -76.1032 59.087 -234.867 34.1605 -76.1031 34.16 -31.8368 GPRESSURE: 2270000 -128.286 -3.88068 -65.0143 89.4294 -187.648 32.8835 -42.603 8.68033 52.3681 PRESSAVG: 2270000 -25.3144 6.26151 21.0565 6.2615 29.5322 2.87647 21.0566 2.87641 -5.30001 GPRESSAVG: 2270000 -25.4012 6.4005 20.8551 6.27414 29.4164 2.83534 21.6009 2.97469 -5.08382 TIMING: 2270000 CPU: 5974.9, 0.00278021/step Wall: 5974.9, 0.00278021/step, 5.96973 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270000 652.5060 1895.3140 1854.6981 100.8577 -212460.1508 17999.4136 0.0000 0.0000 34403.6230 -155553.7384 297.8348 -189957.3614 -155457.0218 299.9644 -118.7553 -87.8553 563220.8031 -0.3607 -0.3562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2270000 PRESSURE: 2271000 -272.605 -180.27 61.8502 -180.27 -48.9997 -19.0162 61.8489 -19.0155 -21.8926 GPRESSURE: 2271000 -254.851 -141.121 173.84 -108.47 10.5562 68.331 -104.97 -32.6831 -1.45194 PRESSAVG: 2271000 -8.7747 -12.2372 -6.84696 -12.2372 -19.8519 -7.38202 -6.847 -7.38206 29.8464 GPRESSAVG: 2271000 -8.42323 -12.0707 -6.36393 -11.8702 -19.7267 -7.07979 -7.38395 -7.70952 29.6324 TIMING: 2271000 CPU: 5977.5, 0.00260152/step Wall: 5977.5, 0.00260152/step, 5.58532 hours remaining, 211.527344 MB of memory in use. ENERGY: 2271000 657.9775 1857.0318 1843.4083 111.1129 -212723.0634 17845.4471 0.0000 0.0000 34593.3433 -155814.7425 299.4772 -190408.0858 -155721.9143 299.4132 -114.4991 -81.9157 559508.3830 0.4066 0.4941 PRESSURE: 2272000 -129.903 57.8518 -102.639 57.8522 -233.819 -118.838 -102.64 -118.838 209.236 GPRESSURE: 2272000 -155.764 57.1132 -49.7323 101.917 -150.878 -165.663 -199.062 -71.2042 248.576 PRESSAVG: 2272000 16.8279 -0.596886 -11.084 -0.596958 -18.8204 17.7862 -11.084 17.7863 2.44129 GPRESSAVG: 2272000 16.51 -0.765844 -11.0488 -0.712382 -18.6341 17.6994 -10.9977 18.0165 2.18388 TIMING: 2272000 CPU: 5980.09, 0.00259027/step Wall: 5980.09, 0.00259027/step, 5.56045 hours remaining, 211.527344 MB of memory in use. ENERGY: 2272000 651.2343 1890.0623 1837.1445 115.1917 -212747.7315 18025.8976 0.0000 0.0000 34575.9459 -155652.2553 299.3266 -190228.2012 -155554.1686 299.5163 -51.4952 -19.3551 562747.6433 0.1496 0.0199 LDB: ============= START OF LOAD BALANCING ============== 5984.23 LDB: ============== END OF LOAD BALANCING =============== 5984.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5984.23 LDB: ============= START OF LOAD BALANCING ============== 5984.49 LDB: Largest compute 5796 load 0.024257 is 20.2% of average load 0.120213 LDB: Average compute 0.001361 is 1.1% of average load 0.120213 LDB: TIME 5984.49 LOAD: AVG 0.120213 MAX 0.170037 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 5984.49 LOAD: AVG 0.120213 MAX 0.170037 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 5984.49 LOAD: AVG 0.120213 MAX 0.170037 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5984.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5984.5 PRESSURE: 2273000 82.8498 87.3804 -43.3437 87.3813 -80.9588 223.397 -43.344 223.397 183.097 GPRESSURE: 2273000 128.908 50.1637 -74.0685 145.237 -76.8847 265.078 -42.7924 162.653 214.864 PRESSAVG: 2273000 -14.8454 23.3363 -28.8121 23.3363 -6.19785 21.96 -28.812 21.96 24.6388 GPRESSAVG: 2273000 -14.7367 23.6446 -28.8206 22.951 -6.38244 21.64 -28.8144 22.1267 24.7112 TIMING: 2273000 CPU: 5982.69, 0.00260439/step Wall: 5982.69, 0.00260439/step, 5.59003 hours remaining, 211.253906 MB of memory in use. ENERGY: 2273000 644.7310 1848.4966 1856.0976 101.3702 -213120.6287 18219.4907 0.0000 0.0000 34925.8031 -155524.6394 302.3554 -190450.4426 -155426.3517 299.4425 61.6625 88.9625 561738.6934 1.1985 1.1974 PRESSURE: 2274000 -6.26692 113.976 78.5967 113.976 -102.605 -1.16545 78.5961 -1.16542 -155.225 GPRESSURE: 2274000 40.6691 63.6301 98.9227 81.0205 -60.4622 -20.2978 72.5942 -12.732 -147.426 PRESSAVG: 2274000 13.0131 14.6215 -25.6389 14.6215 -14.7479 12.1839 -25.6389 12.1838 13.1628 GPRESSAVG: 2274000 12.8982 14.4294 -25.7366 14.1544 -14.5413 12.5125 -25.5524 11.9855 13.032 TIMING: 2274000 CPU: 5985.28, 0.0025937/step Wall: 5985.28, 0.0025937/step, 5.56636 hours remaining, 211.253906 MB of memory in use. ENERGY: 2274000 670.4468 1838.7712 1856.5735 100.3143 -212712.5359 17969.9287 0.0000 0.0000 34531.8130 -155744.6883 298.9446 -190276.5013 -155648.3582 299.5418 -88.0323 -55.7396 561380.2199 3.8094 3.7963 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2275000 WRITING COORDINATES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2275000 300.018 -20.3128 -169.023 -20.3133 280.666 37.0911 -169.023 37.0912 166.8 GPRESSURE: 2275000 323.018 -55.7692 -115.009 -52.9285 328.955 17.7216 -120.715 36.5467 193.797 PRESSAVG: 2275000 38.6696 -8.83635 -2.15962 -8.83632 -9.03835 19.1885 -2.15965 19.1885 -40.3045 GPRESSAVG: 2275000 38.667 -8.96129 -2.18662 -8.35233 -9.40921 19.0043 -2.11909 19.3799 -40.155 TIMING: 2275000 CPU: 5987.96, 0.00267692/step Wall: 5987.96, 0.00267692/step, 5.74423 hours remaining, 211.253906 MB of memory in use. ENERGY: 2275000 640.7605 1879.1103 1864.4173 107.5954 -213557.7080 18644.7087 0.0000 0.0000 34486.2352 -155934.8807 298.5500 -190421.1159 -155838.7070 298.7563 249.1612 281.9234 561529.1005 -3.5577 -3.6324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2275000 PRESSURE: 2276000 91.8342 110.394 63.0591 110.393 38.2403 9.27029 63.0594 9.2696 -113.951 GPRESSURE: 2276000 114.645 83.5768 -46.9055 121.717 77.7422 96.1783 108.303 8.03683 -82.0974 PRESSAVG: 2276000 -10.1298 -11.6923 -9.70746 -11.6923 10.2279 7.04148 -9.70746 7.04149 14.0855 GPRESSAVG: 2276000 -9.9525 -11.37 -9.46351 -12.1467 10.1878 6.84355 -10.2022 7.2551 14.0698 TIMING: 2276000 CPU: 5990.56, 0.00260292/step Wall: 5990.56, 0.00260292/step, 5.58471 hours remaining, 211.253906 MB of memory in use. ENERGY: 2276000 614.8702 1930.5109 1861.3073 112.0346 -213151.7951 18163.8154 0.0000 0.0000 34495.6011 -155973.6556 298.6311 -190469.2567 -155880.5312 299.4187 5.3745 36.7633 562784.1217 4.7278 4.7684 LDB: ============= START OF LOAD BALANCING ============== 5994.71 LDB: ============== END OF LOAD BALANCING =============== 5994.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5994.71 LDB: ============= START OF LOAD BALANCING ============== 5994.97 LDB: Largest compute 5796 load 0.023389 is 19.5% of average load 0.120181 LDB: Average compute 0.001362 is 1.1% of average load 0.120181 LDB: TIME 5994.97 LOAD: AVG 0.120181 MAX 0.168756 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 5994.97 LOAD: AVG 0.120181 MAX 0.168756 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 5994.97 LOAD: AVG 0.120181 MAX 0.168756 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5994.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5994.98 PRESSURE: 2277000 -119.823 125.583 -44.2912 125.582 254.299 -10.5871 -44.2916 -10.5877 48.8864 GPRESSURE: 2277000 -110.051 70.016 -116.243 152.306 301.621 -19.6297 -18.065 -85.4477 98.4785 PRESSAVG: 2277000 -0.210649 17.6126 -30.8957 17.6126 12.7661 -24.9564 -30.8957 -24.9564 -17.2892 GPRESSAVG: 2277000 -0.177659 17.1222 -30.9514 17.834 12.8886 -24.999 -30.7168 -24.7549 -17.4486 TIMING: 2277000 CPU: 5993.18, 0.00261198/step Wall: 5993.18, 0.00261198/step, 5.60342 hours remaining, 211.269531 MB of memory in use. ENERGY: 2277000 671.8724 1932.2490 1858.6281 93.9566 -213372.3810 18307.7767 0.0000 0.0000 34260.2137 -156247.6846 296.5933 -190507.8983 -156150.7475 297.8128 61.1208 96.6830 560880.8788 -1.5779 -1.5792 PRESSURE: 2278000 -156.435 -88.9098 -149.29 -88.9093 -312.362 -1.49707 -149.29 -1.49767 -92.3286 GPRESSURE: 2278000 -144.636 -55.9762 -142.165 -82.7842 -278.801 63.0863 -220.874 -28.1815 -47.6402 PRESSAVG: 2278000 -0.613485 -18.3583 -36.4085 -18.3583 -25.3459 -6.00767 -36.4085 -6.00768 29.6335 GPRESSAVG: 2278000 -0.426309 -17.7859 -36.4849 -18.5 -25.6062 -5.95005 -35.9938 -6.45657 29.4556 TIMING: 2278000 CPU: 5995.78, 0.00260005/step Wall: 5995.78, 0.00260005/step, 5.57711 hours remaining, 211.472656 MB of memory in use. ENERGY: 2278000 646.3399 1930.4304 1845.6948 118.8724 -212476.1707 17746.1406 0.0000 0.0000 34414.9575 -155773.7350 297.9329 -190188.6926 -155677.9318 298.9363 -187.0421 -157.0259 562203.7990 1.2247 1.1410 PRESSURE: 2279000 -51.1222 36.8182 64.9008 36.8157 -27.934 -30.8659 64.9007 -30.8651 -30.6529 GPRESSURE: 2279000 -23.1656 83.7815 1.45825 125.62 18.5645 -35.3118 -10.2577 22.4196 0.650885 PRESSAVG: 2279000 -57.4102 30.9037 23.941 30.9037 53.512 7.43256 23.9411 7.43256 5.41008 GPRESSAVG: 2279000 -57.8261 30.9597 24.232 30.7303 53.7675 7.43024 23.3548 7.31525 5.52687 TIMING: 2279000 CPU: 5998.37, 0.00259802/step Wall: 5998.37, 0.00259802/step, 5.57204 hours remaining, 211.472656 MB of memory in use. ENERGY: 2279000 632.3885 1901.8717 1847.2289 96.8634 -213255.4870 18308.8446 0.0000 0.0000 34405.8330 -156062.4569 297.8539 -190468.2899 -155966.0693 298.9523 -36.5697 -1.3167 563151.9573 0.5040 0.4894 PRESSURE: 2280000 -102.464 12.4281 6.2025 12.428 206.995 95.5731 6.20191 95.5737 -233.211 GPRESSURE: 2280000 -82.8358 4.54565 -4.33076 -52.879 238.694 105.155 -29.6387 28.4573 -185.898 PRESSAVG: 2280000 -28.1538 7.58634 28.3377 7.58639 32.6241 21.753 28.3377 21.753 29.1681 GPRESSAVG: 2280000 -27.88 7.39901 28.2046 7.58722 32.6031 21.4861 28.3863 22.0897 29.0094 TIMING: 2280000 CPU: 6000.97, 0.00259617/step Wall: 6000.97, 0.00259617/step, 5.56733 hours remaining, 211.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280000 624.6756 1904.0112 1878.2315 106.2369 -213486.8442 18234.4978 0.0000 0.0000 34570.9160 -156168.2753 299.2831 -190739.1913 -156062.8317 298.6837 -42.8933 -10.0134 561195.2845 11.2128 11.2442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2280000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2280000 WRITING COORDINATES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6005.13 LDB: ============== END OF LOAD BALANCING =============== 6005.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6005.14 LDB: ============= START OF LOAD BALANCING ============== 6005.4 LDB: Largest compute 5795 load 0.025373 is 21.1% of average load 0.120218 LDB: Average compute 0.001365 is 1.1% of average load 0.120218 LDB: TIME 6005.4 LOAD: AVG 0.120218 MAX 0.172727 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.434 MB LDB: TIME 6005.4 LOAD: AVG 0.120218 MAX 0.172727 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: TIME 6005.4 LOAD: AVG 0.120218 MAX 0.172727 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6005.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6005.41 PRESSURE: 2281000 -300.634 -22.6486 -60.2125 -22.648 -139.752 2.0251 -60.213 2.02429 -200.942 GPRESSURE: 2281000 -178.303 -51.3228 -165.524 38.1296 -181.021 50.8762 -55.9418 -19.2694 -185.656 PRESSAVG: 2281000 -1.48131 0.641533 -15.9895 0.641504 22.5367 13.0535 -15.9895 13.0534 -7.3506 GPRESSAVG: 2281000 -1.2874 0.674891 -15.9857 0.749164 22.3875 12.9908 -15.8783 13.2673 -7.11109 TIMING: 2281000 CPU: 6003.61, 0.00263806/step Wall: 6003.61, 0.00263806/step, 5.65645 hours remaining, 211.710938 MB of memory in use. ENERGY: 2281000 650.2973 1879.0334 1855.5122 109.8752 -212433.6645 17742.6290 0.0000 0.0000 34493.9927 -155702.3247 298.6171 -190196.3175 -155604.4388 299.2564 -213.7757 -181.6597 562758.2100 4.5683 4.6630 PRESSURE: 2282000 -128.99 38.1056 -5.30506 38.1065 -96.7016 135.93 -5.30589 135.93 -68.6819 GPRESSURE: 2282000 -89.6095 90.4464 88.5594 -44.8385 -69.0296 174.217 -38.416 89.2925 -34.2381 PRESSAVG: 2282000 20.8397 -17.5825 32.0772 -17.5825 3.1702 17.8171 32.0772 17.8171 -19.8899 GPRESSAVG: 2282000 21.0263 -17.5646 31.9198 -17.227 3.21157 18.3641 32.5112 17.7283 -20.2316 TIMING: 2282000 CPU: 6006.22, 0.00260638/step Wall: 6006.22, 0.00260638/step, 5.58779 hours remaining, 211.710938 MB of memory in use. ENERGY: 2282000 629.9998 1867.9812 1856.8033 109.2497 -212558.9612 17803.5953 0.0000 0.0000 34434.5682 -155856.7637 298.1027 -190291.3318 -155762.9947 299.2493 -98.1245 -64.2924 561331.8141 1.3733 1.3354 PRESSURE: 2283000 15.5885 -77.938 173.231 -77.939 44.7009 27.2501 173.231 27.2489 -85.0575 GPRESSURE: 2283000 119.668 -53.4653 64.8385 -49.765 51.3367 162.963 275.092 -24.0135 -97.2895 PRESSAVG: 2283000 -15.5915 -16.4068 27.1171 -16.4068 11.555 -1.28609 27.1172 -1.28607 -2.24352 GPRESSAVG: 2283000 -15.4965 -16.5396 27.2877 -16.6417 11.501 -1.10375 26.8071 -1.10577 -2.24023 TIMING: 2283000 CPU: 6008.82, 0.0026095/step Wall: 6008.82, 0.0026095/step, 5.59375 hours remaining, 211.710938 MB of memory in use. ENERGY: 2283000 629.3829 1914.5963 1864.8676 108.0171 -213154.3486 18272.3011 0.0000 0.0000 34429.5531 -155935.6304 298.0593 -190365.1835 -155843.2281 298.7273 -8.2560 24.5716 562211.9175 -2.0933 -2.0786 PRESSURE: 2284000 -4.96726 -51.0134 113.862 -51.014 -27.0773 85.2574 113.861 85.258 126.583 GPRESSURE: 2284000 78.8468 -90.2678 75.4502 -47.6214 -37.7258 68.4828 237.688 116.749 155.353 PRESSAVG: 2284000 -10.1316 18.5225 -8.17549 18.5225 4.20817 -24.7925 -8.17554 -24.7925 31.3318 GPRESSAVG: 2284000 -9.90262 18.1749 -7.97013 19.1748 3.89253 -24.8913 -8.33437 -24.8436 31.1843 TIMING: 2284000 CPU: 6011.42, 0.00259477/step Wall: 6011.42, 0.00259477/step, 5.56146 hours remaining, 211.710938 MB of memory in use. ENERGY: 2284000 616.4783 1905.2635 1877.8267 112.7922 -212883.0888 18240.0592 0.0000 0.0000 34607.6891 -155522.9798 299.6014 -190130.6689 -155429.8781 298.8418 31.5127 65.4914 562684.9801 8.4694 8.3914 LDB: ============= START OF LOAD BALANCING ============== 6015.56 LDB: ============== END OF LOAD BALANCING =============== 6015.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6015.56 LDB: ============= START OF LOAD BALANCING ============== 6015.82 LDB: Largest compute 5796 load 0.025077 is 20.9% of average load 0.120147 LDB: Average compute 0.001367 is 1.1% of average load 0.120147 LDB: TIME 6015.83 LOAD: AVG 0.120147 MAX 0.171366 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 6015.83 LOAD: AVG 0.120147 MAX 0.171366 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 6015.83 LOAD: AVG 0.120147 MAX 0.171366 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: ============== END OF LOAD BALANCING =============== 6015.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6015.83 PRESSURE: 2285000 -328.161 -16.7043 207.708 -16.7021 -11.9279 -11.5206 207.708 -11.5199 14.4041 GPRESSURE: 2285000 -271.269 57.1251 158.341 16.2862 25.676 -16.4976 187.774 -27.8795 9.47181 PRESSAVG: 2285000 -24.7309 -9.2838 -20.9579 -9.28378 20.6186 -22.5023 -20.9579 -22.5023 -8.76609 GPRESSAVG: 2285000 -25.0526 -9.05209 -21.3654 -9.73065 20.8072 -22.9334 -20.814 -22.6442 -8.57029 TIMING: 2285000 CPU: 6014.03, 0.00260929/step Wall: 6014.03, 0.00260929/step, 5.59186 hours remaining, 210.757812 MB of memory in use. ENERGY: 2285000 680.6160 1851.9539 1889.4214 103.4345 -212695.9515 17929.0750 0.0000 0.0000 34675.7565 -155565.6942 300.1907 -190241.4507 -155479.1659 299.3595 -108.5615 -78.7071 562622.5625 -4.2928 -4.2719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2285000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2285000 WRITING COORDINATES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2286000 -37.8008 -22.6697 112.251 -22.6698 -348.356 0.43057 112.252 0.428715 -34.8183 GPRESSURE: 2286000 -18.5985 5.61743 153.696 -62.3737 -335.986 27.6344 153.33 -29.7335 37.5208 PRESSAVG: 2286000 -5.50353 5.06012 -5.72771 5.0601 15.2686 -8.01915 -5.72769 -8.01916 -11.0603 GPRESSAVG: 2286000 -5.52851 5.25917 -5.31746 5.1199 15.0955 -7.85869 -5.70302 -7.96643 -10.9183 TIMING: 2286000 CPU: 6016.64, 0.00261475/step Wall: 6016.64, 0.00261475/step, 5.60284 hours remaining, 210.757812 MB of memory in use. ENERGY: 2286000 661.7147 1883.9828 1852.9960 104.7435 -212776.4355 18006.1922 0.0000 0.0000 34539.2356 -155727.5708 299.0088 -190266.8063 -155639.4353 299.5958 -140.3249 -105.6879 562870.7736 -0.4318 -0.4504 PRESSURE: 2287000 -362.625 132.234 -145.115 132.234 -91.6314 207.856 -145.115 207.856 72.5915 GPRESSURE: 2287000 -349.732 192.059 -148.118 135.594 -36.9772 161.793 -122.805 268.524 107.631 PRESSAVG: 2287000 -17.3501 5.54455 2.77054 5.54451 -6.59116 30.8054 2.77055 30.8054 21.9567 GPRESSAVG: 2287000 -17.6455 5.34566 2.28776 5.82224 -6.50053 30.7515 2.76772 31.5298 21.9413 TIMING: 2287000 CPU: 6019.24, 0.00259831/step Wall: 6019.24, 0.00259831/step, 5.56688 hours remaining, 210.757812 MB of memory in use. ENERGY: 2287000 658.3280 1884.2118 1856.2577 113.4406 -212921.3725 18044.5839 0.0000 0.0000 34723.1071 -155641.4433 300.6006 -190364.5504 -155548.2653 299.5614 -127.2215 -93.0262 560722.5302 -0.6615 -0.7349 PRESSURE: 2288000 296.328 27.6541 -174.117 27.6553 75.8486 8.33857 -174.115 8.33701 280.711 GPRESSURE: 2288000 294.853 71.0708 -163.882 36.9683 188.211 -7.43638 -110.245 54.5415 270.723 PRESSAVG: 2288000 -17.2488 22.3473 2.9166 22.3473 12.4615 21.3568 2.91658 21.3568 17.405 GPRESSAVG: 2288000 -17.1778 22.3964 3.46176 22.342 12.295 21.4644 2.69129 21.4842 17.1949 TIMING: 2288000 CPU: 6021.85, 0.00260524/step Wall: 6021.85, 0.00260524/step, 5.58101 hours remaining, 210.757812 MB of memory in use. ENERGY: 2288000 663.5410 1934.5547 1861.9285 95.2844 -213500.5613 18622.5721 0.0000 0.0000 34762.8518 -155559.8288 300.9447 -190322.6806 -155475.5013 299.2871 217.6293 251.2621 561728.6156 4.2059 4.1040 LDB: ============= START OF LOAD BALANCING ============== 6025.99 LDB: ============== END OF LOAD BALANCING =============== 6025.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6025.99 LDB: ============= START OF LOAD BALANCING ============== 6026.26 LDB: Largest compute 5795 load 0.024673 is 20.5% of average load 0.120283 LDB: Average compute 0.001365 is 1.1% of average load 0.120283 LDB: TIME 6026.26 LOAD: AVG 0.120283 MAX 0.171374 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 6026.26 LOAD: AVG 0.120283 MAX 0.171374 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 6026.26 LOAD: AVG 0.120283 MAX 0.171374 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6026.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6026.27 PRESSURE: 2289000 -143.425 10.2721 10.2992 10.2709 -141.905 15.5589 10.2989 15.5586 -113.186 GPRESSURE: 2289000 -101.111 18.8609 30.7432 -34.7537 -144.154 37.1953 47.3747 -15.3103 -33.1989 PRESSAVG: 2289000 -52.7166 6.69413 -21.3788 6.69413 17.7432 7.95266 -21.3788 7.95268 43.6173 GPRESSAVG: 2289000 -52.8709 6.77294 -21.8526 6.1021 17.5518 8.25731 -21.0714 7.42646 43.8094 TIMING: 2289000 CPU: 6024.47, 0.00262295/step Wall: 6024.47, 0.00262295/step, 5.61821 hours remaining, 212.359375 MB of memory in use. ENERGY: 2289000 648.3070 1924.9325 1836.8845 105.8448 -212965.0581 18064.1165 0.0000 0.0000 34935.5854 -155449.3875 302.4400 -190384.9728 -155352.3389 300.3070 -132.8389 -92.8211 562244.7465 2.8813 2.8301 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2290000 WRITING COORDINATES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2290000 75.5793 -228.137 -61.6745 -228.138 -43.8587 -0.381552 -61.6719 -0.379341 -103.095 GPRESSURE: 2290000 122.71 -211.369 -77.8826 -267.274 -32.0926 22.8662 15.7238 -20.5727 -79.8629 PRESSAVG: 2290000 -29.6773 -8.61792 2.91726 -8.61794 19.9422 -6.45853 2.91727 -6.45855 19.9719 GPRESSAVG: 2290000 -29.6012 -8.55119 2.70532 -8.17816 20.0744 -6.66125 3.14831 -6.45072 19.7839 TIMING: 2290000 CPU: 6027.12, 0.00265066/step Wall: 6027.12, 0.00265066/step, 5.67683 hours remaining, 212.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290000 625.5835 1921.6113 1841.1613 100.1851 -212753.9157 18065.5229 0.0000 0.0000 34791.8227 -155408.0288 301.1955 -190199.8515 -155312.0693 300.2878 -23.7913 3.5848 562639.2962 3.4123 3.4190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2290000 PRESSURE: 2291000 -100.025 103.293 224.818 103.293 -58.1478 -204.253 224.817 -204.254 -159.391 GPRESSURE: 2291000 -91.2941 94.19 236.262 108.729 -13.6952 -93.3302 114.091 -231.166 -114.727 PRESSAVG: 2291000 31.511 -9.10066 12.8628 -9.10064 -19.1281 -16.5011 12.8628 -16.5011 2.68551 GPRESSAVG: 2291000 31.4001 -9.16488 13.1 -9.10139 -19.1833 -16.4645 12.4697 -16.51 2.7588 TIMING: 2291000 CPU: 6029.73, 0.00260809/step Wall: 6029.73, 0.00260809/step, 5.58493 hours remaining, 212.500000 MB of memory in use. ENERGY: 2291000 652.6505 1888.5342 1853.7497 100.5240 -212478.5260 17983.7019 0.0000 0.0000 34708.2416 -155291.1242 300.4719 -189999.3658 -155201.5873 300.2011 -105.8546 -73.2387 564777.9966 5.0228 4.9919 PRESSURE: 2292000 150.938 -72.9255 -115.951 -72.9261 -104.965 21.3187 -115.952 21.3174 32.3884 GPRESSURE: 2292000 226.148 -71.0902 -164.802 -153.157 -59.7179 29.1438 -64.8903 62.2286 1.92379 PRESSAVG: 2292000 -6.93376 -2.68959 11.7155 -2.68962 5.12811 16.6443 11.7155 16.6442 -4.05726 GPRESSAVG: 2292000 -7.12053 -2.97418 11.7943 -2.69915 5.24858 16.504 11.691 16.5822 -4.11538 TIMING: 2292000 CPU: 6032.33, 0.00260364/step Wall: 6032.33, 0.00260364/step, 5.57468 hours remaining, 212.500000 MB of memory in use. ENERGY: 2292000 642.6306 1857.1675 1870.9252 104.6697 -213120.5921 18241.8724 0.0000 0.0000 34395.6380 -156007.6887 297.7657 -190403.3267 -155904.3232 298.6040 26.1205 56.1180 561691.2647 -1.9543 -1.9958 LDB: ============= START OF LOAD BALANCING ============== 6036.48 LDB: ============== END OF LOAD BALANCING =============== 6036.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6036.48 LDB: ============= START OF LOAD BALANCING ============== 6036.74 LDB: Largest compute 5796 load 0.024016 is 20.0% of average load 0.120177 LDB: Average compute 0.001366 is 1.1% of average load 0.120177 LDB: TIME 6036.74 LOAD: AVG 0.120177 MAX 0.168578 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.852 MB LDB: TIME 6036.74 LOAD: AVG 0.120177 MAX 0.168578 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.852 MB LDB: TIME 6036.74 LOAD: AVG 0.120177 MAX 0.168578 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.852 MB LDB: ============== END OF LOAD BALANCING =============== 6036.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6036.75 PRESSURE: 2293000 78.0704 119.57 -54.0723 119.57 -135.893 -14.3076 -54.0713 -14.3087 -46.6096 GPRESSURE: 2293000 90.7917 59.6757 -48.3248 98.6327 -88.6419 -19.6492 -48.6473 -35.5676 -4.32939 PRESSAVG: 2293000 60.963 21.942 -7.10098 21.942 -26.7228 -28.6342 -7.10093 -28.6342 -27.387 GPRESSAVG: 2293000 61.2305 22.3515 -7.23526 21.69 -26.5926 -28.298 -7.04416 -28.7441 -27.7565 TIMING: 2293000 CPU: 6034.95, 0.00261501/step Wall: 6034.95, 0.00261501/step, 5.59829 hours remaining, 212.472656 MB of memory in use. ENERGY: 2293000 638.5255 1889.6553 1849.5599 106.0267 -212993.0878 18139.2856 0.0000 0.0000 34430.2027 -155939.8321 298.0649 -190370.0349 -155846.5089 297.9987 -34.8107 -0.7265 561034.0621 2.2844 2.2938 PRESSURE: 2294000 -380.655 39.5508 -26.6988 39.5509 -221.454 -195.14 -26.699 -195.14 -271.757 GPRESSURE: 2294000 -284.285 114.142 -115.653 4.72223 -221.347 -166.652 17.0245 -145.453 -261.28 PRESSAVG: 2294000 11.8791 26.7627 -35.7293 26.7627 8.43779 -22.328 -35.7292 -22.328 -9.69504 GPRESSAVG: 2294000 11.9708 26.4146 -35.8527 26.741 8.25041 -22.2401 -35.6653 -22.017 -9.7663 TIMING: 2294000 CPU: 6037.56, 0.00260925/step Wall: 6037.56, 0.00260925/step, 5.58524 hours remaining, 212.675781 MB of memory in use. ENERGY: 2294000 622.6399 1800.1689 1847.8619 102.0214 -212630.5601 17816.7606 0.0000 0.0000 34356.4555 -156084.6519 297.4265 -190441.1074 -155991.3882 298.3884 -291.2886 -255.6373 563520.0293 3.5406 3.4850 PRESSURE: 2295000 35.9258 -22.529 -139.901 -22.5296 -78.5119 -27.0187 -139.901 -27.0183 -247.626 GPRESSURE: 2295000 17.5137 -50.3825 -141.257 -4.58153 17.4042 15.8807 -126.271 -49.0733 -232.174 PRESSAVG: 2295000 6.28685 -1.35551 -9.8369 -1.35553 30.9693 -33.538 -9.83695 -33.538 -45.6305 GPRESSAVG: 2295000 6.438 -1.45915 -9.48325 -1.46497 31.2044 -33.9601 -10.1339 -33.1786 -45.7721 TIMING: 2295000 CPU: 6040.15, 0.00259345/step Wall: 6040.15, 0.00259345/step, 5.55071 hours remaining, 212.675781 MB of memory in use. ENERGY: 2295000 610.7424 1892.4924 1883.6245 102.8365 -213083.0685 17997.7635 0.0000 0.0000 34547.7104 -156047.8987 299.0822 -190595.6091 -155957.5627 298.2768 -96.7374 -65.7520 560871.2015 -2.7915 -2.7099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2295000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2295000 WRITING COORDINATES TO RESTART FILE AT STEP 2295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2296000 -83.7161 168.052 -184.705 168.052 -199.643 -73.8533 -184.704 -73.854 11.3394 GPRESSURE: 2296000 -36.0582 216.712 -188.613 85.5323 -141.916 -137.005 -196.991 -26.7612 12.1342 PRESSAVG: 2296000 29.4879 -6.77277 -32.9256 -6.77275 -27.3457 -29.6103 -32.9256 -29.6103 14.546 GPRESSAVG: 2296000 29.6026 -6.69598 -33.3154 -7.23992 -27.7468 -29.1803 -32.6155 -29.8868 14.6763 TIMING: 2296000 CPU: 6042.76, 0.0026141/step Wall: 6042.76, 0.0026141/step, 5.59418 hours remaining, 212.675781 MB of memory in use. ENERGY: 2296000 641.8722 1875.5618 1866.7137 103.4549 -212905.6928 18035.7974 0.0000 0.0000 34654.3819 -155727.9109 300.0056 -190382.2928 -155627.0978 298.9349 -90.6734 -55.2799 562554.6813 5.5627 5.5107 LDB: ============= START OF LOAD BALANCING ============== 6046.91 LDB: ============== END OF LOAD BALANCING =============== 6046.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6046.91 LDB: ============= START OF LOAD BALANCING ============== 6047.17 LDB: Largest compute 5796 load 0.023745 is 19.7% of average load 0.120241 LDB: Average compute 0.001364 is 1.1% of average load 0.120241 LDB: TIME 6047.18 LOAD: AVG 0.120241 MAX 0.169173 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 6047.18 LOAD: AVG 0.120241 MAX 0.169173 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 6047.18 LOAD: AVG 0.120241 MAX 0.169173 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6047.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6047.18 PRESSURE: 2297000 -202.594 -37.6517 -19.7076 -37.6514 -136.605 -164.71 -19.7069 -164.711 -372.848 GPRESSURE: 2297000 -184.591 -95.3913 61.1494 -39.2208 -138.141 -117.786 -107.402 -186.669 -288.163 PRESSAVG: 2297000 43.9719 -5.74973 -35.7409 -5.74972 5.40876 -9.80463 -35.7409 -9.80462 -35.8483 GPRESSAVG: 2297000 43.5389 -5.43004 -35.5899 -5.0553 5.19598 -10.2763 -36.1454 -9.8979 -35.3596 TIMING: 2297000 CPU: 6045.38, 0.00261549/step Wall: 6045.38, 0.00261549/step, 5.59641 hours remaining, 213.128906 MB of memory in use. ENERGY: 2297000 653.2582 1886.7215 1816.7647 89.1913 -212605.2242 18015.6663 0.0000 0.0000 34467.4461 -155676.1760 298.3873 -190143.6222 -155575.4662 299.1499 -237.3488 -203.6319 563854.2207 4.5108 4.4584 PRESSURE: 2298000 57.2189 -30.9525 -127.687 -30.9516 -256.272 -77.2734 -127.688 -77.2735 -174.326 GPRESSURE: 2298000 90.7006 -69.6539 -168.06 -21.4248 -252.918 -146.179 -117.784 45.7074 -119.076 PRESSAVG: 2298000 32.9636 27.5563 15.8642 27.5563 1.02977 -16.1349 15.8643 -16.1349 -11.6537 GPRESSAVG: 2298000 33.1799 27.4904 15.8658 27.6355 1.13509 -16.2422 16.25 -15.7709 -11.9093 TIMING: 2298000 CPU: 6047.98, 0.00259591/step Wall: 6047.98, 0.00259591/step, 5.5538 hours remaining, 213.128906 MB of memory in use. ENERGY: 2298000 663.3704 1909.9615 1875.4386 109.3674 -212698.6236 18043.7118 0.0000 0.0000 34561.2270 -155535.5469 299.1992 -190096.7739 -155444.8496 299.8980 -124.4599 -93.7645 562859.3284 7.4466 7.4686 PRESSURE: 2299000 184.727 -62.7777 -215.43 -62.7782 -125.849 -28.7936 -215.431 -28.7931 -161.219 GPRESSURE: 2299000 245.22 -16.3357 -138.472 -55.8128 -106.807 -3.95865 -121.423 -39.5172 -145.559 PRESSAVG: 2299000 -2.53808 14.7355 1.14309 14.7354 39.165 -24.4831 1.14312 -24.4831 -45.658 GPRESSAVG: 2299000 -2.58593 14.5983 1.27615 14.8864 39.1133 -24.1604 1.07894 -24.619 -45.6591 TIMING: 2299000 CPU: 6050.58, 0.00260144/step Wall: 6050.58, 0.00260144/step, 5.56491 hours remaining, 213.128906 MB of memory in use. ENERGY: 2299000 621.0440 1870.6791 1850.1724 103.8214 -212553.4934 17974.2616 0.0000 0.0000 34513.3404 -155620.1746 298.7846 -190133.5150 -155521.0725 299.9076 -34.1137 -2.3818 561296.1177 -3.0104 -3.0439 PRESSURE: 2300000 43.3582 -130.243 112.853 -130.243 -268.665 1.97722 112.853 1.97769 -269.174 GPRESSURE: 2300000 25.7991 -175.444 99.9763 -143.402 -186.171 34.4408 79.7195 -102.627 -243.693 PRESSAVG: 2300000 31.8408 3.51005 8.76964 3.51005 -16.7 -20.62 8.76965 -20.6201 -11.9322 GPRESSAVG: 2300000 31.7882 3.78824 8.83884 3.54583 -16.5379 -20.8621 9.01657 -20.3468 -11.8488 TIMING: 2300000 CPU: 6053.19, 0.00260952/step Wall: 6053.19, 0.00260952/step, 5.58148 hours remaining, 213.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300000 620.1815 1931.2105 1829.9530 105.1936 -212606.4126 17884.2717 0.0000 0.0000 34461.2425 -155774.3597 298.3336 -190235.6022 -155679.4460 299.2165 -164.8270 -134.6885 561830.2539 1.0695 1.1338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2300000 WRITING COORDINATES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6057.35 LDB: ============== END OF LOAD BALANCING =============== 6057.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6057.35 LDB: ============= START OF LOAD BALANCING ============== 6057.61 LDB: Largest compute 5796 load 0.024961 is 20.8% of average load 0.120213 LDB: Average compute 0.001362 is 1.1% of average load 0.120213 LDB: TIME 6057.62 LOAD: AVG 0.120213 MAX 0.168982 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 6057.62 LOAD: AVG 0.120213 MAX 0.168982 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: TIME 6057.62 LOAD: AVG 0.120213 MAX 0.168982 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: ============== END OF LOAD BALANCING =============== 6057.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6057.62 PRESSURE: 2301000 -104.083 -1.89935 -174.832 -1.89934 -263.659 85.6072 -174.832 85.6081 -161.923 GPRESSURE: 2301000 -34.5288 23.0604 -206.12 102.146 -253.483 66.8639 -124.325 71.8342 -153.947 PRESSAVG: 2301000 57.6879 -13.7972 -0.549457 -13.7972 -24.4913 -1.53141 -0.549458 -1.53141 -23.7631 GPRESSAVG: 2301000 57.7937 -14.1117 -0.307512 -13.6068 -24.4402 -1.27677 -0.70029 -1.85647 -23.9651 TIMING: 2301000 CPU: 6055.82, 0.00263472/step Wall: 6055.82, 0.00263472/step, 5.63463 hours remaining, 210.746094 MB of memory in use. ENERGY: 2301000 632.8094 1917.3186 1868.0567 96.5177 -212744.4006 17943.5813 0.0000 0.0000 34558.6169 -155727.4999 299.1766 -190286.1168 -155638.6172 298.9635 -176.5549 -147.3197 563319.3812 3.1445 3.1295 PRESSURE: 2302000 164.07 -106.928 -114.611 -106.928 271.939 227.912 -114.61 227.911 150.689 GPRESSURE: 2302000 163.255 -109.701 -100.103 -107.025 367.874 206.594 -169.386 175.581 160.238 PRESSAVG: 2302000 24.1314 34.3022 -6.9994 34.3022 -7.68979 5.55129 -6.99939 5.5513 2.76448 GPRESSAVG: 2302000 23.9796 34.6919 -7.47971 33.9638 -7.9172 5.82174 -7.06062 5.75351 3.20106 TIMING: 2302000 CPU: 6058.43, 0.00260712/step Wall: 6058.43, 0.00260712/step, 5.5749 hours remaining, 210.949219 MB of memory in use. ENERGY: 2302000 603.4920 1889.2559 1849.1754 109.1818 -213263.9212 18415.3018 0.0000 0.0000 34634.9682 -155762.5460 299.8376 -190397.5142 -155675.3671 299.2845 195.5659 230.4558 562308.1393 6.4020 6.4211 PRESSURE: 2303000 -112.722 -104.887 22.6362 -104.886 64.6603 27.5383 22.635 27.5392 -37.5075 GPRESSURE: 2303000 -55.6157 -122.722 127.454 -64.8706 72.9271 7.63263 32.7027 -22.6304 -20.9073 PRESSAVG: 2303000 -28.3924 -6.01958 11.4806 -6.01961 43.8236 53.2218 11.4806 53.2218 -11.4115 GPRESSAVG: 2303000 -28.6295 -6.19141 11.1144 -6.46211 43.8038 53.0333 11.5713 53.1638 -11.2758 TIMING: 2303000 CPU: 6061.03, 0.00260091/step Wall: 6061.03, 0.00260091/step, 5.5609 hours remaining, 210.949219 MB of memory in use. ENERGY: 2303000 649.7979 1878.2774 1860.7965 102.9255 -213031.9868 18075.0410 0.0000 0.0000 34601.0347 -155864.1137 299.5438 -190465.1485 -155769.3511 299.1858 -28.5232 -1.1987 561476.0812 1.3399 1.2995 PRESSURE: 2304000 -15.0386 -4.22321 37.4719 -4.22315 -6.34095 5.73788 37.4715 5.73787 -141.481 GPRESSURE: 2304000 -28.2541 -47.7803 77.3822 1.42356 48.5448 18.9375 -14.3295 -51.3426 -91.9466 PRESSAVG: 2304000 39.7875 -9.57174 -11.919 -9.57173 -0.840056 -1.71386 -11.919 -1.71388 -31.2051 GPRESSAVG: 2304000 39.9924 -9.63652 -11.7864 -9.32534 -0.502196 -1.68442 -12.0946 -1.55125 -31.3467 TIMING: 2304000 CPU: 6063.64, 0.00260823/step Wall: 6063.64, 0.00260823/step, 5.57581 hours remaining, 210.949219 MB of memory in use. ENERGY: 2304000 669.2764 1924.2394 1843.1103 104.5855 -213349.7328 18332.4303 0.0000 0.0000 34749.2315 -155726.8594 300.8268 -190476.0910 -155633.0053 298.8198 -54.2870 -23.8853 563038.4828 2.5808 2.7145 LDB: ============= START OF LOAD BALANCING ============== 6067.78 LDB: ============== END OF LOAD BALANCING =============== 6067.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6067.78 LDB: ============= START OF LOAD BALANCING ============== 6068.05 LDB: Largest compute 5796 load 0.022826 is 19.0% of average load 0.120105 LDB: Average compute 0.001365 is 1.1% of average load 0.120105 LDB: TIME 6068.05 LOAD: AVG 0.120105 MAX 0.169589 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.445 MB LDB: TIME 6068.05 LOAD: AVG 0.120105 MAX 0.169589 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.648 MB LDB: TIME 6068.05 LOAD: AVG 0.120105 MAX 0.169589 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6068.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6068.06 PRESSURE: 2305000 -281.026 -36.8672 -108.809 -36.8674 -85.6425 -21.8553 -108.811 -21.857 -110.728 GPRESSURE: 2305000 -261.705 -36.4304 -187.948 -16.2178 -84.166 86.5935 -25.7224 -32.8231 -40.7074 PRESSAVG: 2305000 6.81154 3.20879 7.85934 3.20881 -30.9972 18.9797 7.85932 18.9797 42.5612 GPRESSAVG: 2305000 6.91117 3.3145 7.73775 2.91308 -30.9879 18.8831 8.24729 18.8234 42.6751 TIMING: 2305000 CPU: 6066.25, 0.00261587/step Wall: 6066.25, 0.00261587/step, 5.59143 hours remaining, 210.164062 MB of memory in use. ENERGY: 2305000 667.7985 1869.1131 1885.7931 121.0294 -213005.0813 18228.5004 0.0000 0.0000 34543.4656 -155689.3812 299.0454 -190232.8468 -155599.7969 299.1849 -159.1319 -128.8595 563650.9757 6.1252 6.1995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2305000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2305000 WRITING COORDINATES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2306000 -79.2946 265.104 -84.9861 265.103 -162.027 -34.4048 -84.9876 -34.4052 -1.50597 GPRESSURE: 2306000 -57.4856 249.885 -15.7351 291.521 -97.2432 68.105 -88.866 -97.3434 8.80619 PRESSAVG: 2306000 -8.78589 27.6983 -1.6101 27.6983 17.9072 -9.05628 -1.61011 -9.05633 -0.262531 GPRESSAVG: 2306000 -8.8627 27.2887 -1.25446 27.9049 17.9612 -9.32374 -1.92906 -9.26378 -0.424353 TIMING: 2306000 CPU: 6068.92, 0.00266321/step Wall: 6068.92, 0.00266321/step, 5.69187 hours remaining, 210.164062 MB of memory in use. ENERGY: 2306000 639.7245 1866.5192 1839.9959 108.3289 -212821.0701 18095.9077 0.0000 0.0000 34529.0610 -155741.5329 298.9207 -190270.5940 -155650.2585 299.4503 -80.9425 -48.6409 562100.7353 2.9529 2.8914 PRESSURE: 2307000 116.389 -41.8197 95.0821 -41.8192 217.544 88.8692 95.0819 88.8696 73.9853 GPRESSURE: 2307000 137.222 -76.6688 97.341 -10.3712 191.892 42.1129 175.209 62.4021 187.874 PRESSAVG: 2307000 1.89405 2.96564 25.7761 2.9656 22.9877 -6.98828 25.7761 -6.98829 -25.7814 GPRESSAVG: 2307000 1.81746 2.89935 25.7528 3.38091 22.8498 -7.00471 25.9395 -6.98091 -25.562 TIMING: 2307000 CPU: 6071.52, 0.00260075/step Wall: 6071.52, 0.00260075/step, 5.55767 hours remaining, 210.164062 MB of memory in use. ENERGY: 2307000 631.5622 1861.5580 1839.4886 102.7132 -213147.3837 18323.9583 0.0000 0.0000 34762.4266 -155625.6767 300.9410 -190388.1033 -155531.9178 299.4554 135.9726 172.3296 560905.7011 -0.2999 -0.2982 PRESSURE: 2308000 19.775 111.872 -98.9394 111.871 49.2819 -85.1265 -98.9403 -85.1262 74.3415 GPRESSURE: 2308000 73.0474 86.668 -52.2457 48.7029 54.0995 -26.8665 -138.133 -133.167 106.648 PRESSAVG: 2308000 -51.1287 -37.2012 -16.6796 -37.2012 28.5669 8.87997 -16.6796 8.87994 38.6104 GPRESSAVG: 2308000 -51.0811 -37.0599 -16.7763 -37.823 28.4087 9.01794 -16.6821 9.10288 38.6466 TIMING: 2308000 CPU: 6074.13, 0.00260979/step Wall: 6074.13, 0.00260979/step, 5.57626 hours remaining, 210.164062 MB of memory in use. ENERGY: 2308000 645.9274 1855.3258 1872.4417 94.6095 -213557.7485 18409.5982 0.0000 0.0000 34749.5999 -155930.2460 300.8300 -190679.8459 -155828.5346 299.0451 47.7995 77.9316 561453.3747 5.3495 5.3247 LDB: ============= START OF LOAD BALANCING ============== 6078.27 LDB: ============== END OF LOAD BALANCING =============== 6078.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6078.27 LDB: ============= START OF LOAD BALANCING ============== 6078.53 LDB: Largest compute 5796 load 0.024919 is 20.7% of average load 0.120314 LDB: Average compute 0.001361 is 1.1% of average load 0.120314 LDB: TIME 6078.54 LOAD: AVG 0.120314 MAX 0.168915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.699 MB LDB: TIME 6078.54 LOAD: AVG 0.120314 MAX 0.168915 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 6078.54 LOAD: AVG 0.120314 MAX 0.168915 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6078.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6078.54 PRESSURE: 2309000 301.027 18.586 -131.707 18.5878 19.7515 -136.106 -131.707 -136.105 224.67 GPRESSURE: 2309000 294.645 -45.3703 -226.839 -34.4956 70.7869 -194.399 -92.2634 -111.022 270.035 PRESSAVG: 2309000 12.3656 6.18334 -10.4856 6.18333 -13.8072 8.73932 -10.4856 8.73929 10.8368 GPRESSAVG: 2309000 12.519 6.40286 -10.6616 6.0667 -13.9689 8.29174 -10.1919 8.56039 10.7705 TIMING: 2309000 CPU: 6076.74, 0.00261725/step Wall: 6076.74, 0.00261725/step, 5.59147 hours remaining, 211.785156 MB of memory in use. ENERGY: 2309000 618.8018 1856.5622 1874.6313 105.2290 -213147.6453 18407.4297 0.0000 0.0000 34582.7628 -155702.2285 299.3856 -190284.9913 -155611.6064 299.1960 181.8161 211.8224 560493.4820 3.1317 3.1069 PRESSURE: 2310000 67.2735 67.3849 -128.411 67.3855 -18.1405 -190.926 -128.411 -190.926 -147.226 GPRESSURE: 2310000 55.2541 34.2326 -115.017 110.035 13.13 -227.743 -135.056 -199.938 -75.922 PRESSAVG: 2310000 26.2905 11.8032 -16.439 11.8032 -25.6161 8.67218 -16.4391 8.67215 8.59558 GPRESSAVG: 2310000 26.2514 11.8812 -16.7034 12.2485 -25.2951 8.75496 -16.7064 8.86369 8.21203 TIMING: 2310000 CPU: 6079.35, 0.00260715/step Wall: 6079.35, 0.00260715/step, 5.56916 hours remaining, 211.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310000 662.4602 1863.2027 1826.5296 109.7126 -213219.5538 18175.8421 0.0000 0.0000 34649.9839 -155931.8227 299.9676 -190581.8065 -155843.5782 299.2076 -32.6975 -2.5126 561663.9986 3.0900 3.0561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2310000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2310000 WRITING COORDINATES TO RESTART FILE AT STEP 2310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2311000 -161.691 149.394 66.5555 149.393 -27.7522 -75.4472 66.5551 -75.4466 75.1356 GPRESSURE: 2311000 -155.657 128.139 13.0806 182.382 61.6039 -55.5746 82.0748 -78.0981 66.1765 PRESSAVG: 2311000 -39.9936 0.369364 1.10635 0.369389 9.73366 19.0927 1.10635 19.0927 15.7821 GPRESSAVG: 2311000 -40.019 0.0979913 1.4487 0.825289 9.6746 18.8657 1.54421 19.2324 15.9638 TIMING: 2311000 CPU: 6081.97, 0.00261364/step Wall: 6081.97, 0.00261364/step, 5.5823 hours remaining, 211.839844 MB of memory in use. ENERGY: 2311000 627.7011 1877.9385 1866.7752 112.3576 -213177.9627 18175.9607 0.0000 0.0000 34774.6088 -155742.6209 301.0465 -190517.2296 -155650.4372 299.1681 -38.1025 -9.2922 562774.8587 -4.8259 -4.7935 PRESSURE: 2312000 -52.0318 27.432 101.866 27.4321 120.939 182.247 101.865 182.246 -102.206 GPRESSURE: 2312000 16.7982 -65.5949 145.17 9.03749 110.432 204.486 80.969 195.796 -59.9468 PRESSAVG: 2312000 -26.1372 8.11922 -4.87485 8.11925 -0.172883 21.7406 -4.87485 21.7406 15.4186 GPRESSAVG: 2312000 -25.979 8.36473 -5.43574 8.10438 -0.160602 22.3896 -4.89733 21.5412 15.333 TIMING: 2312000 CPU: 6084.56, 0.0025986/step Wall: 6084.56, 0.0025986/step, 5.54947 hours remaining, 211.839844 MB of memory in use. ENERGY: 2312000 627.3025 1893.0033 1861.1824 104.2842 -213312.9735 18182.2377 0.0000 0.0000 35027.7151 -155617.2482 303.2376 -190644.9634 -155521.2157 299.5185 -11.0998 22.4278 562027.1492 -3.6305 -3.6022 LDB: ============= START OF LOAD BALANCING ============== 6088.71 LDB: ============== END OF LOAD BALANCING =============== 6088.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6088.71 LDB: ============= START OF LOAD BALANCING ============== 6088.97 LDB: Largest compute 5796 load 0.024135 is 20.1% of average load 0.120199 LDB: Average compute 0.001358 is 1.1% of average load 0.120199 LDB: TIME 6088.97 LOAD: AVG 0.120199 MAX 0.169337 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 6088.97 LOAD: AVG 0.120199 MAX 0.169337 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 6088.97 LOAD: AVG 0.120199 MAX 0.169337 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 6088.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6088.98 PRESSURE: 2313000 -93.1607 -100.271 32.73 -100.272 -186.525 17.1579 32.7304 17.1588 -227.731 GPRESSURE: 2313000 -34.4443 -78.593 36.5141 -116.758 -186.782 6.51022 -49.227 24.538 -183.628 PRESSAVG: 2313000 22.8138 -34.8351 12.6325 -34.8351 -6.95806 17.5322 12.6325 17.5322 -11.2063 GPRESSAVG: 2313000 22.662 -34.6634 13.3706 -35.2351 -6.88207 17.5535 12.3827 17.3723 -11.1612 TIMING: 2313000 CPU: 6087.18, 0.00261574/step Wall: 6087.18, 0.00261574/step, 5.58533 hours remaining, 210.882812 MB of memory in use. ENERGY: 2313000 640.5022 1910.1615 1836.5968 120.2417 -212626.8983 17862.4261 0.0000 0.0000 34530.2068 -155726.7633 298.9307 -190256.9701 -155626.7869 299.7964 -169.1387 -134.9513 561399.6654 1.5498 1.5396 PRESSURE: 2314000 88.4187 124.961 -190.639 124.959 4.14419 -144.809 -190.639 -144.809 263.546 GPRESSURE: 2314000 147.641 81.4289 -122.875 124.39 -6.55231 -148.776 -230.845 -166.999 304.059 PRESSAVG: 2314000 4.38242 -27.3049 11.4487 -27.3049 -45.5367 10.3116 11.4488 10.3116 22.7831 GPRESSAVG: 2314000 4.31047 -27.2206 10.9926 -27.4245 -45.5249 10.0114 11.4799 10.7593 22.6456 TIMING: 2314000 CPU: 6089.78, 0.00259723/step Wall: 6089.78, 0.00259723/step, 5.54509 hours remaining, 210.882812 MB of memory in use. ENERGY: 2314000 680.8501 1884.0199 1836.1885 103.8248 -212856.0099 18521.4085 0.0000 0.0000 34505.6838 -155324.0344 298.7184 -189829.7181 -155232.5232 300.0719 118.7031 148.3826 563316.3204 -6.1237 -6.1896 PRESSURE: 2315000 -143.19 47.6309 174.415 47.6309 11.2735 65.6221 174.415 65.6233 30.8478 GPRESSURE: 2315000 -75.8059 -71.644 168.562 87.55 -12.1176 85.7941 175.165 54.038 85.777 PRESSAVG: 2315000 -18.3524 12.3193 -16.1366 12.3192 -36.7326 -7.50573 -16.1366 -7.50571 38.7646 GPRESSAVG: 2315000 -18.5025 12.097 -15.4321 12.313 -36.484 -7.27 -16.6695 -7.5557 38.5937 TIMING: 2315000 CPU: 6092.36, 0.00258799/step Wall: 6092.36, 0.00258799/step, 5.52465 hours remaining, 210.882812 MB of memory in use. ENERGY: 2315000 645.2002 1955.2042 1823.0973 118.6970 -213025.6144 18363.7890 0.0000 0.0000 34624.5780 -155495.0488 299.7476 -190119.6267 -155397.2089 299.9092 -33.6897 -0.7155 563043.7413 -5.4401 -5.4643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2315000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2315000 WRITING COORDINATES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2316000 -27.4705 122.974 27.2332 122.974 -137.918 -77.164 27.2336 -77.1647 -81.1964 GPRESSURE: 2316000 -11.7456 82.9208 3.60166 169.004 -130.173 -20.0559 -12.9507 -51.4946 -8.83552 PRESSAVG: 2316000 11.9887 6.01851 13.0496 6.01852 7.7169 -12.3699 13.0496 -12.3699 -11.9882 GPRESSAVG: 2316000 12.2534 5.97953 11.9871 6.17102 7.37543 -12.2473 13.3518 -12.2826 -12.0134 TIMING: 2316000 CPU: 6094.98, 0.00261707/step Wall: 6094.98, 0.00261707/step, 5.58599 hours remaining, 210.882812 MB of memory in use. ENERGY: 2316000 662.4178 1913.1482 1862.3447 103.4154 -213030.1110 18071.2442 0.0000 0.0000 34619.4392 -155798.1015 299.7031 -190417.5407 -155702.3685 300.3487 -82.1948 -50.2512 561448.1323 2.5725 2.5385 LDB: ============= START OF LOAD BALANCING ============== 6099.12 LDB: ============== END OF LOAD BALANCING =============== 6099.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6099.13 LDB: ============= START OF LOAD BALANCING ============== 6099.39 LDB: Largest compute 5796 load 0.024929 is 20.7% of average load 0.120240 LDB: Average compute 0.001362 is 1.1% of average load 0.120240 LDB: TIME 6099.39 LOAD: AVG 0.12024 MAX 0.170455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 6099.39 LOAD: AVG 0.12024 MAX 0.170455 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 6099.39 LOAD: AVG 0.12024 MAX 0.170455 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: ============== END OF LOAD BALANCING =============== 6099.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6099.4 PRESSURE: 2317000 -316.135 -31.3576 76.0943 -31.3578 -135.652 -77.6408 76.094 -77.6405 93.7628 GPRESSURE: 2317000 -298.338 -65.9628 66.4943 -54.793 -93.0437 -0.141199 58.5666 -125.052 130.004 PRESSAVG: 2317000 36.0033 30.9704 7.62603 30.9703 -13.8967 -0.720607 7.62602 -0.720596 -21.3636 GPRESSAVG: 2317000 35.6917 30.814 8.06985 31.0913 -13.7145 -0.739439 7.96472 -0.719117 -21.2665 TIMING: 2317000 CPU: 6097.59, 0.0026106/step Wall: 6097.59, 0.0026106/step, 5.57145 hours remaining, 212.558594 MB of memory in use. ENERGY: 2317000 609.5169 1932.3411 1864.7449 113.1902 -212970.5731 18156.6418 0.0000 0.0000 34581.7686 -155712.3695 299.3770 -190294.1382 -155609.1526 299.2853 -119.3415 -87.1259 564465.3156 0.2477 0.2369 PRESSURE: 2318000 73.7766 78.7788 6.05345 78.78 -232.836 60.7038 6.05304 60.7046 -134.232 GPRESSURE: 2318000 112.008 107.58 -46.5567 -8.21208 -182.914 72.7996 -1.84328 33.7946 -124.248 PRESSAVG: 2318000 31.8195 14.2212 -24.7659 14.2212 -6.45699 -9.00702 -24.7659 -9.00703 -18.4666 GPRESSAVG: 2318000 31.9487 13.5872 -24.3691 14.4862 -6.59826 -8.63501 -25.6397 -9.20242 -18.6437 TIMING: 2318000 CPU: 6100.19, 0.00259325/step Wall: 6100.19, 0.00259325/step, 5.5337 hours remaining, 212.558594 MB of memory in use. ENERGY: 2318000 611.5429 1856.8426 1859.5802 110.2900 -212566.4752 17777.9640 0.0000 0.0000 34525.0507 -155825.2048 298.8860 -190350.2555 -155736.5258 298.7617 -97.7637 -65.0514 560165.8453 2.2986 2.2356 PRESSURE: 2319000 -42.5937 115.478 205.39 115.478 -4.82779 6.93843 205.391 6.93878 148.75 GPRESSURE: 2319000 25.5375 127.362 237.714 19.6932 30.9469 155.839 126.317 -21.4222 152.766 PRESSAVG: 2319000 -0.078444 -13.1986 9.8497 -13.1986 -0.138083 24.3534 9.84971 24.3534 -8.058 GPRESSAVG: 2319000 -0.0803313 -12.2092 9.38353 -13.7345 -0.0601846 24.5505 10.1004 24.004 -8.15554 TIMING: 2319000 CPU: 6102.78, 0.00259653/step Wall: 6102.78, 0.00259653/step, 5.53999 hours remaining, 212.558594 MB of memory in use. ENERGY: 2319000 661.6408 1934.8177 1835.8553 106.3422 -212918.9318 18264.9387 0.0000 0.0000 34561.3846 -155553.9524 299.2006 -190115.3370 -155461.5494 299.6246 33.7762 69.7502 564348.9478 -2.7582 -2.7654 PRESSURE: 2320000 70.2572 108.634 40.2902 108.634 -195.261 -166.662 40.2901 -166.661 -105.036 GPRESSURE: 2320000 119.403 33.3216 33.6769 37.1807 -199.319 -45.814 82.2323 -240.287 -51.1789 PRESSAVG: 2320000 7.19231 -41.8542 33.5023 -41.8542 -0.0953296 -4.76283 33.5023 -4.7629 6.23987 GPRESSAVG: 2320000 7.13931 -41.792 34.058 -41.9251 -0.361966 -4.74909 33.7597 -4.54547 6.57658 TIMING: 2320000 CPU: 6105.38, 0.00260206/step Wall: 6105.38, 0.00260206/step, 5.55106 hours remaining, 212.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320000 624.5313 1881.7695 1877.8238 119.4016 -212390.8842 17847.6270 0.0000 0.0000 34639.9699 -155399.7611 299.8809 -190039.7310 -155305.6177 299.8250 -76.6801 -43.6981 561291.5265 4.4456 4.4513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2320000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2320000 WRITING COORDINATES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6109.62 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6109.62 LDB: =============== DONE WITH MIGRATION ================ 6109.62 LDB: ============= START OF LOAD BALANCING ============== 6109.88 LDB: Largest compute 5796 load 0.025277 is 21.0% of average load 0.120146 LDB: Average compute 0.001364 is 1.1% of average load 0.120146 LDB: TIME 6109.88 LOAD: AVG 0.120146 MAX 0.170932 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 6109.88 LOAD: AVG 0.120146 MAX 0.170932 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.43 MB LDB: TIME 6109.88 LOAD: AVG 0.120146 MAX 0.170932 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6109.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6109.89 PRESSURE: 2321000 62.2009 -143.25 -86.9769 -143.25 -212.057 -71.6386 -86.9765 -71.639 -315.093 GPRESSURE: 2321000 101.774 -202.352 -74.6685 -101.693 -140.6 -68.0582 -47.3643 -93.8162 -327.17 PRESSAVG: 2321000 38.6936 -19.15 -1.753 -19.15 -10.9803 9.95645 -1.75297 9.95645 -21.2985 GPRESSAVG: 2321000 38.6239 -19.4449 -2.30221 -18.6144 -10.7706 9.63736 -1.75476 9.62865 -21.6081 TIMING: 2321000 CPU: 6108.09, 0.0027061/step Wall: 6108.09, 0.0027061/step, 5.77226 hours remaining, 210.246094 MB of memory in use. ENERGY: 2321000 635.7549 1858.7786 1840.3268 104.4699 -212394.7676 17826.0406 0.0000 0.0000 34543.0028 -155586.3941 299.0414 -190129.3968 -155485.6069 299.5156 -154.9829 -121.9985 561832.2729 2.1382 2.0818 PRESSURE: 2322000 136.862 -113.857 135.216 -113.857 -55.1266 -79.0157 135.217 -79.0151 33.7229 GPRESSURE: 2322000 193.938 -50.6163 160.875 -139.184 2.05011 -69.1357 87.5784 -80.6781 24.3714 PRESSAVG: 2322000 22.9872 10.3178 -24.3345 10.3178 -23.655 8.4044 -24.3345 8.4044 -2.38634 GPRESSAVG: 2322000 22.9615 10.5657 -23.6704 10.0482 -23.676 8.18061 -24.3803 8.43038 -2.44124 TIMING: 2322000 CPU: 6110.69, 0.00259476/step Wall: 6110.69, 0.00259476/step, 5.53406 hours remaining, 210.246094 MB of memory in use. ENERGY: 2322000 655.1174 1922.6518 1848.8531 107.6293 -212729.2013 18265.7820 0.0000 0.0000 34540.9988 -155388.1690 299.0241 -189929.1678 -155292.4879 300.2981 38.4861 73.4532 562778.9653 -1.0180 -1.0519 PRESSURE: 2323000 131.258 5.08062 -25.5545 5.08002 45.756 54.3046 -25.5544 54.3023 -71.7936 GPRESSURE: 2323000 140.178 -23.816 -57.7852 56.9054 80.8157 30.6024 23.3083 99.6237 -15.8484 PRESSAVG: 2323000 12.9947 7.22761 -11.9532 7.22753 8.06296 -14.6312 -11.9532 -14.6312 -6.99789 GPRESSAVG: 2323000 13.1062 7.66838 -11.943 7.09904 7.95812 -14.4846 -11.9909 -14.4338 -7.25676 TIMING: 2323000 CPU: 6113.29, 0.00260122/step Wall: 6113.29, 0.00260122/step, 5.5471 hours remaining, 210.246094 MB of memory in use. ENERGY: 2323000 656.3519 1885.6425 1888.6149 105.2190 -212911.1606 18271.2863 0.0000 0.0000 34631.8117 -155472.2343 299.8103 -190104.0459 -155377.4492 300.2804 35.0735 68.3817 562904.1699 4.6866 4.6025 PRESSURE: 2324000 -230.016 -182.228 -79.5411 -182.228 78.78 -11.0542 -79.5406 -11.0544 157.078 GPRESSURE: 2324000 -154.321 -144.414 -41.7495 -196.515 102.449 -100.322 -41.5149 9.63587 159.251 PRESSAVG: 2324000 -20.5197 -12.1954 -5.91763 -12.1954 -9.07538 7.85253 -5.91766 7.85251 39.5174 GPRESSAVG: 2324000 -20.4406 -12.8633 -6.1087 -11.8809 -8.91643 8.14411 -5.75652 7.30846 39.5604 TIMING: 2324000 CPU: 6115.89, 0.00260468/step Wall: 6115.89, 0.00260468/step, 5.55375 hours remaining, 210.246094 MB of memory in use. ENERGY: 2324000 633.2617 1901.5602 1838.0582 115.3771 -213106.0646 18152.5661 0.0000 0.0000 34598.5528 -155866.6886 299.5223 -190465.2413 -155772.3030 299.2499 1.9472 35.7932 561136.8263 3.3074 3.4011 LDB: ============= START OF LOAD BALANCING ============== 6120.04 LDB: ============== END OF LOAD BALANCING =============== 6120.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6120.04 LDB: ============= START OF LOAD BALANCING ============== 6120.3 LDB: Largest compute 5795 load 0.025263 is 21.0% of average load 0.120160 LDB: Average compute 0.001362 is 1.1% of average load 0.120160 LDB: TIME 6120.31 LOAD: AVG 0.12016 MAX 0.171176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 6120.31 LOAD: AVG 0.12016 MAX 0.171176 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: TIME 6120.31 LOAD: AVG 0.12016 MAX 0.171176 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6120.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6120.31 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2325000 WRITING COORDINATES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2325000 -6.77369 -91.3444 -158.28 -91.3448 6.51723 -92.6651 -158.281 -92.6645 -90.803 GPRESSURE: 2325000 20.5084 -46.935 -139.474 -110.37 99.9974 -147.933 -217.025 13.6503 -96.6713 PRESSAVG: 2325000 -19.5013 -9.74337 5.9953 -9.74337 26.4734 15.2218 5.9953 15.2218 4.85693 GPRESSAVG: 2325000 -19.3864 -9.37267 5.86827 -10.3318 26.4675 15.3285 6.01429 15.8222 4.73257 TIMING: 2325000 CPU: 6118.53, 0.00264112/step Wall: 6118.53, 0.00264112/step, 5.63073 hours remaining, 211.457031 MB of memory in use. ENERGY: 2325000 659.4075 1835.8294 1876.3511 108.4592 -212944.1371 18130.1565 0.0000 0.0000 34537.2918 -155796.6415 298.9920 -190333.9333 -155700.5125 298.5588 -30.3531 7.9448 560555.5820 3.9430 3.9379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2325000 PRESSURE: 2326000 36.9958 -105.653 57.9723 -105.654 -109.27 -22.3093 57.9734 -22.3095 -87.4526 GPRESSURE: 2326000 80.8326 -33.5937 35.0638 -90.9279 -44.5869 14.8205 136.127 76.8786 -103.187 PRESSAVG: 2326000 2.51064 28.9762 -15.6531 28.9763 -19.2262 2.00812 -15.6531 2.00813 18.9469 GPRESSAVG: 2326000 2.26897 28.65 -15.155 29.0254 -19.0673 2.02144 -15.9204 2.00923 18.9576 TIMING: 2326000 CPU: 6121.14, 0.00260666/step Wall: 6121.14, 0.00260666/step, 5.55653 hours remaining, 211.457031 MB of memory in use. ENERGY: 2326000 655.9931 1914.0092 1846.8619 106.3560 -213076.1372 18205.6971 0.0000 0.0000 34429.6153 -155917.6047 298.0598 -190347.2199 -155827.5934 299.1684 -53.2422 -22.3139 563753.1527 0.7438 0.7198 PRESSURE: 2327000 -148.731 88.2878 71.781 88.2876 94.9158 8.85857 71.7806 8.85866 -90.5122 GPRESSURE: 2327000 -97.8248 27.6237 -7.3994 61.4049 134.75 -34.9247 91.7511 52.5027 -80.7372 PRESSAVG: 2327000 7.95472 -17.226 -33.2182 -17.226 30.2607 24.1097 -33.2182 24.1097 -46.9775 GPRESSAVG: 2327000 7.86709 -17.1602 -33.9541 -17.0641 30.3808 24.1822 -32.5574 24.0637 -47.0508 TIMING: 2327000 CPU: 6123.75, 0.00260682/step Wall: 6123.75, 0.00260682/step, 5.55614 hours remaining, 211.457031 MB of memory in use. ENERGY: 2327000 662.1297 1958.4684 1878.0620 130.6323 -212775.6096 18104.0331 0.0000 0.0000 34596.4446 -155445.8393 299.5041 -190042.2839 -155355.5330 299.1830 -48.1090 -14.6039 562111.2156 -2.9207 -2.9343 PRESSURE: 2328000 113.295 196.985 37.7035 196.986 -55.7678 170.228 37.7037 170.228 6.47865 GPRESSURE: 2328000 119.736 279.192 19.4612 241.682 -48.4557 156.085 71.18 217.775 90.0341 PRESSAVG: 2328000 -3.83088 8.41375 9.22906 8.41375 -5.40675 -13.0487 9.22906 -13.0486 21.8438 GPRESSAVG: 2328000 -3.58856 8.40314 9.27177 8.20375 -5.36962 -13.2494 9.26468 -13.0136 21.707 TIMING: 2328000 CPU: 6126.35, 0.002603/step Wall: 6126.35, 0.002603/step, 5.54729 hours remaining, 211.457031 MB of memory in use. ENERGY: 2328000 631.1618 1865.7587 1872.0728 97.6072 -213059.3442 18391.4785 0.0000 0.0000 34388.2723 -155812.9929 297.7019 -190201.2652 -155720.2724 299.7365 21.3352 53.7715 562655.2872 4.2020 4.2496 LDB: ============= START OF LOAD BALANCING ============== 6130.49 LDB: ============== END OF LOAD BALANCING =============== 6130.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6130.5 LDB: ============= START OF LOAD BALANCING ============== 6130.76 LDB: Largest compute 5795 load 0.025138 is 20.9% of average load 0.120226 LDB: Average compute 0.001369 is 1.1% of average load 0.120226 LDB: TIME 6130.76 LOAD: AVG 0.120226 MAX 0.17314 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.828 MB LDB: TIME 6130.76 LOAD: AVG 0.120226 MAX 0.17314 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.848 MB LDB: TIME 6130.76 LOAD: AVG 0.120226 MAX 0.17314 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.848 MB LDB: ============== END OF LOAD BALANCING =============== 6130.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6130.77 PRESSURE: 2329000 139.619 -61.3244 28.3389 -61.3239 -123.75 -50.5531 28.3387 -50.5538 15.565 GPRESSURE: 2329000 167.595 -31.9523 6.85201 -104.749 -126.586 23.8574 47.4245 -146.258 83.6716 PRESSAVG: 2329000 -24.4191 2.5663 -3.97993 2.56633 31.9658 16.2278 -3.97991 16.2278 12.3797 GPRESSAVG: 2329000 -24.1776 2.69401 -3.36129 2.50581 31.6219 16.4412 -4.78505 15.6244 12.6568 TIMING: 2329000 CPU: 6128.97, 0.00261985/step Wall: 6128.97, 0.00261985/step, 5.58247 hours remaining, 212.015625 MB of memory in use. ENERGY: 2329000 626.7313 1925.3841 1838.3398 106.8125 -213005.3909 18106.7894 0.0000 0.0000 34623.0359 -155778.2979 299.7343 -190401.3339 -155683.8007 299.3445 10.4781 41.5604 560338.6954 6.6421 6.7004 PRESSURE: 2330000 -441.134 62.0235 12.8841 62.0217 221.121 -79.7652 12.8835 -79.7665 225.33 GPRESSURE: 2330000 -427 69.9309 69.3079 66.7174 327.012 -142.131 12.4195 -122.444 206.623 PRESSAVG: 2330000 -44.5172 -19.5367 19.4002 -19.5366 30.358 26.2044 19.4002 26.2044 32.3325 GPRESSAVG: 2330000 -44.787 -19.5858 19.2258 -19.248 30.5443 25.7415 20.0331 26.8884 32.0609 TIMING: 2330000 CPU: 6131.56, 0.00259485/step Wall: 6131.56, 0.00259485/step, 5.52846 hours remaining, 212.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330000 616.1823 1903.0343 1851.6596 115.6297 -213234.0880 18184.7029 0.0000 0.0000 34708.5798 -155854.2994 300.4748 -190562.8792 -155756.2450 299.1919 1.7724 35.5452 561242.5772 6.0578 5.9394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2330000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2330000 WRITING COORDINATES TO RESTART FILE AT STEP 2330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2331000 236.599 66.6361 -99.7019 66.6375 276.008 28.4139 -99.7019 28.413 228.097 GPRESSURE: 2331000 279.708 33.0158 -153.881 47.3037 327.241 -38.733 -173.411 28.0056 247.672 PRESSAVG: 2331000 -4.36512 -18.8754 -2.70467 -18.8754 1.34006 -44.2218 -2.70466 -44.2218 18.4377 GPRESSAVG: 2331000 -4.55317 -19.2494 -2.80276 -18.7573 1.41626 -44.1937 -2.67991 -44.1795 18.4694 TIMING: 2331000 CPU: 6134.22, 0.00265637/step Wall: 6134.22, 0.00265637/step, 5.65881 hours remaining, 212.085938 MB of memory in use. ENERGY: 2331000 631.7120 1879.0338 1849.3236 105.9385 -213114.3941 18586.5088 0.0000 0.0000 34536.9254 -155524.9520 298.9888 -190061.8774 -155437.6302 299.2147 246.9013 284.8737 562932.9737 5.1375 5.1108 PRESSURE: 2332000 -99.5105 -73.4487 -72.9189 -73.4495 47.2712 -2.91282 -72.9193 -2.91281 -67.8422 GPRESSURE: 2332000 -67.7508 -62.7731 -92.9381 -107.743 98.8093 47.476 -88.1315 -32.0945 -62.0865 PRESSAVG: 2332000 19.9415 -8.86914 2.1412 -8.86911 11.5537 16.7025 2.14118 16.7024 -21.9922 GPRESSAVG: 2332000 20.5187 -8.21213 2.17741 -9.32707 11.1905 17.0045 2.03237 16.3178 -22.0659 TIMING: 2332000 CPU: 6136.82, 0.00259546/step Wall: 6136.82, 0.00259546/step, 5.52834 hours remaining, 212.085938 MB of memory in use. ENERGY: 2332000 642.5806 1877.5249 1852.2058 94.1904 -212968.4798 18201.2152 0.0000 0.0000 34656.4011 -155644.3618 300.0231 -190300.7629 -155547.6018 299.4646 -40.0272 -10.3427 563700.2883 3.1677 3.2144 LDB: ============= START OF LOAD BALANCING ============== 6140.96 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6140.96 LDB: =============== DONE WITH MIGRATION ================ 6140.96 LDB: ============= START OF LOAD BALANCING ============== 6141.22 LDB: Largest compute 5796 load 0.024752 is 20.6% of average load 0.120226 LDB: Average compute 0.001365 is 1.1% of average load 0.120226 LDB: TIME 6141.22 LOAD: AVG 0.120226 MAX 0.171414 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.348 MB LDB: TIME 6141.22 LOAD: AVG 0.120226 MAX 0.171414 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.348 MB LDB: TIME 6141.22 LOAD: AVG 0.120226 MAX 0.171414 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6141.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6141.23 PRESSURE: 2333000 -98.5483 -31.8233 -231.552 -31.8232 -329.489 -21.0257 -231.551 -21.0247 -195.62 GPRESSURE: 2333000 -65.3959 -48.5418 -154.981 0.841307 -278.638 57.3683 -267.9 -34.8292 -170.805 PRESSAVG: 2333000 48.881 -35.9517 -15.4547 -35.9517 6.24893 -13.0303 -15.4547 -13.0303 -42.095 GPRESSAVG: 2333000 48.7529 -36.0703 -15.4731 -35.5587 6.8783 -13.4001 -15.3816 -12.6668 -42.1658 TIMING: 2333000 CPU: 6139.43, 0.0026115/step Wall: 6139.43, 0.0026115/step, 5.56177 hours remaining, 210.746094 MB of memory in use. ENERGY: 2333000 615.8052 1869.8682 1886.3576 113.7337 -212498.3879 17749.9152 0.0000 0.0000 34449.4300 -155813.2780 298.2314 -190262.7080 -155715.0682 299.4405 -207.8858 -171.6129 562233.5370 4.3450 4.4885 PRESSURE: 2334000 72.8983 77.49 -7.89328 77.4896 -73.4301 -65.1565 -7.89289 -65.1578 334.304 GPRESSURE: 2334000 111.673 106.662 -97.4733 60.1065 -68.8605 -72.8237 -4.41398 -72.2501 385.664 PRESSAVG: 2334000 -29.654 -6.60264 -26.8538 -6.60267 25.772 -9.35073 -26.8538 -9.35073 9.87612 GPRESSAVG: 2334000 -29.5829 -6.55412 -26.7159 -7.00052 25.6906 -9.07628 -26.9906 -9.40379 9.57128 TIMING: 2334000 CPU: 6142.03, 0.00260267/step Wall: 6142.03, 0.00260267/step, 5.54223 hours remaining, 210.945312 MB of memory in use. ENERGY: 2334000 614.7056 1902.4516 1868.4911 101.0337 -213194.2402 18303.8990 0.0000 0.0000 34426.4922 -155977.1671 298.0328 -190403.6593 -155882.2152 298.6967 111.2573 142.8255 561860.6378 1.9980 1.8930 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2335000 WRITING COORDINATES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2335000 -179.288 -110.979 0.926087 -110.978 -12.7375 34.3343 0.927458 34.3348 -358.595 GPRESSURE: 2335000 -177.073 -60.7792 38.872 -110.608 57.636 -22.936 1.00735 30.945 -330.494 PRESSAVG: 2335000 32.2387 2.91385 4.95776 2.91387 6.46378 4.38938 4.95774 4.38933 -26.6875 GPRESSAVG: 2335000 31.9989 2.65656 5.13028 3.12816 6.49376 4.62051 5.08148 4.24854 -26.6522 TIMING: 2335000 CPU: 6144.72, 0.00269101/step Wall: 6144.72, 0.00269101/step, 5.72961 hours remaining, 210.945312 MB of memory in use. ENERGY: 2335000 618.2039 1832.8471 1885.0886 98.0050 -212881.5874 17947.1648 0.0000 0.0000 34518.5218 -155981.7562 298.8295 -190500.2780 -155883.5175 298.4361 -183.5400 -149.9769 563464.8595 4.0050 3.9468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2335000 WRITING VELOCITIES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2336000 -321.332 -54.5993 85.71 -54.5997 251.537 -67.9404 85.7095 -67.9422 51.2378 GPRESSURE: 2336000 -223.781 -46.1921 37.5626 -62.0269 276.099 -142.782 18.8381 -60.5924 13.0508 PRESSAVG: 2336000 2.52393 -7.23861 -21.8007 -7.23859 6.58161 -15.5685 -21.8007 -15.5685 5.81781 GPRESSAVG: 2336000 2.29021 -7.08942 -22.7417 -7.15304 6.40293 -15.9871 -21.5146 -15.3818 6.19982 TIMING: 2336000 CPU: 6147.34, 0.00262287/step Wall: 6147.34, 0.00262287/step, 5.5838 hours remaining, 210.945312 MB of memory in use. ENERGY: 2336000 649.5749 1926.9350 1863.0190 106.9707 -213463.3110 18275.3147 0.0000 0.0000 34345.7934 -156295.7033 297.3342 -190641.4967 -156202.6173 297.8313 -6.1858 21.7896 561546.6209 4.9745 4.9643 LDB: ============= START OF LOAD BALANCING ============== 6151.49 LDB: ============== END OF LOAD BALANCING =============== 6151.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6151.49 LDB: ============= START OF LOAD BALANCING ============== 6151.75 LDB: Largest compute 5796 load 0.024472 is 20.4% of average load 0.120083 LDB: Average compute 0.001361 is 1.1% of average load 0.120083 LDB: TIME 6151.75 LOAD: AVG 0.120083 MAX 0.168858 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.238 MB LDB: TIME 6151.75 LOAD: AVG 0.120083 MAX 0.168858 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: TIME 6151.75 LOAD: AVG 0.120083 MAX 0.168858 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6151.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6151.76 PRESSURE: 2337000 -71.1641 139.421 -51.2941 139.422 10.2714 5.99821 -51.2941 5.99699 33.5417 GPRESSURE: 2337000 -27.021 132.466 -82.2294 99.3567 90.1199 19.2498 -93.6193 -46.1638 1.35444 PRESSAVG: 2337000 -0.070711 7.34307 -15.7145 7.34309 -3.49319 8.16415 -15.7145 8.16412 -5.40734 GPRESSAVG: 2337000 -0.0157467 7.54115 -15.4993 7.23727 -3.32384 8.10247 -16.0702 8.19955 -5.63434 TIMING: 2337000 CPU: 6149.95, 0.0026088/step Wall: 6149.95, 0.0026088/step, 5.55312 hours remaining, 212.296875 MB of memory in use. ENERGY: 2337000 626.8182 1839.3852 1841.0733 105.4972 -212997.8198 18087.8489 0.0000 0.0000 34255.9410 -156241.2561 296.5563 -190497.1971 -156141.2603 297.8095 -9.1170 21.4844 560428.2015 -2.9904 -2.9913 PRESSURE: 2338000 -39.2815 142.93 85.9869 142.929 -268.07 72.1483 85.9861 72.1489 103.994 GPRESSURE: 2338000 14.7564 56.8365 38.337 195.191 -241.181 89.8893 135.867 45.5089 115.794 PRESSAVG: 2338000 -14.3549 -32.0117 3.61899 -32.0117 3.41425 2.99437 3.61901 2.99444 19.7933 GPRESSAVG: 2338000 -14.6931 -32.0537 3.79811 -32.0596 3.43302 3.47709 3.60819 2.80941 20.1265 TIMING: 2338000 CPU: 6152.55, 0.00259434/step Wall: 6152.55, 0.00259434/step, 5.52162 hours remaining, 212.496094 MB of memory in use. ENERGY: 2338000 644.7284 1866.6029 1866.4373 118.8174 -213399.8619 18121.4282 0.0000 0.0000 34417.7225 -156364.1251 297.9569 -190781.8476 -156273.7372 298.2624 -67.7858 -36.8770 560336.3227 2.9509 2.9555 PRESSURE: 2339000 270.997 135.74 -34.1214 135.739 -149.232 143.666 -34.1206 143.666 -51.1274 GPRESSURE: 2339000 325.949 193.902 49.7999 128.823 -118.818 154.521 -68.815 116.223 -26.9053 PRESSAVG: 2339000 -23.9438 -13.0472 -1.74754 -13.0472 26.163 19.7238 -1.74754 19.7238 -20.0709 GPRESSAVG: 2339000 -24.0984 -12.8332 -1.89708 -12.7189 26.417 19.6553 -1.59375 19.6053 -20.3253 TIMING: 2339000 CPU: 6155.15, 0.00260146/step Wall: 6155.15, 0.00260146/step, 5.53605 hours remaining, 212.496094 MB of memory in use. ENERGY: 2339000 641.2051 1930.0727 1847.2528 96.5912 -213074.6973 18216.7121 0.0000 0.0000 34405.4797 -155937.3836 297.8509 -190342.8634 -155841.2306 298.4170 23.5459 60.0751 561594.5976 -5.9506 -6.0022 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2340000 WRITING COORDINATES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2340000 75.2217 -5.55966 45.5165 -5.55828 -244.587 -56.8501 45.5167 -56.8503 30.8727 GPRESSURE: 2340000 58.5005 -24.6433 53.597 -42.2803 -185.35 -45.1534 52.001 -85.0062 86.2938 PRESSAVG: 2340000 -40.498 -25.7963 3.61036 -25.7964 8.3369 17.8155 3.61037 17.8155 23.5812 GPRESSAVG: 2340000 -40.2094 -26.0328 3.92543 -25.803 8.03011 17.9833 3.2123 17.6818 23.4444 TIMING: 2340000 CPU: 6157.76, 0.00261242/step Wall: 6157.76, 0.00261242/step, 5.55864 hours remaining, 212.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340000 666.9807 1817.9321 1865.0956 105.0393 -212670.4796 18034.1175 0.0000 0.0000 34623.7422 -155557.5722 299.7404 -190181.3144 -155454.4144 299.0710 -46.1643 -13.5184 560176.8353 -2.8599 -2.9116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2340000 WRITING VELOCITIES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6161.92 LDB: ============== END OF LOAD BALANCING =============== 6161.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6161.92 LDB: ============= START OF LOAD BALANCING ============== 6162.18 LDB: Largest compute 5796 load 0.024406 is 20.3% of average load 0.120148 LDB: Average compute 0.001369 is 1.1% of average load 0.120148 LDB: TIME 6162.18 LOAD: AVG 0.120148 MAX 0.169748 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.719 MB LDB: TIME 6162.18 LOAD: AVG 0.120148 MAX 0.169748 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 6162.18 LOAD: AVG 0.120148 MAX 0.169748 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 6162.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6162.19 PRESSURE: 2341000 -109.618 -16.4838 10.9577 -16.4836 -177.282 49.1269 10.9581 49.1278 194.567 GPRESSURE: 2341000 -38.3066 -84.965 -24.2391 62.3291 -177.561 52.6643 50.2695 46.9388 211.899 PRESSAVG: 2341000 -21.6369 -6.25117 6.92614 -6.25115 -12.4707 30.2776 6.92614 30.2776 27.1922 GPRESSAVG: 2341000 -21.8145 -6.1386 6.95085 -6.50533 -12.5389 30.274 7.522 30.4737 27.0855 TIMING: 2341000 CPU: 6160.39, 0.00262522/step Wall: 6160.39, 0.00262522/step, 5.58515 hours remaining, 212.039062 MB of memory in use. ENERGY: 2341000 674.1748 1875.9768 1850.7417 106.4596 -213252.3250 18214.0204 0.0000 0.0000 34751.6508 -155779.3009 300.8477 -190530.9517 -155681.1035 299.2044 -30.7778 -1.3227 561721.5783 -2.3051 -2.4226 PRESSURE: 2342000 208.881 3.80229 0.506828 3.80203 123.366 -7.49474 0.50649 -7.4966 75.0425 GPRESSURE: 2342000 242.651 -6.7981 76.1611 34.2613 138.86 111.517 35.1009 -40.758 110.862 PRESSAVG: 2342000 -14.0871 10.517 -6.35609 10.517 -9.2393 19.0633 -6.3561 19.0633 27.0171 GPRESSAVG: 2342000 -13.9409 10.573 -6.45777 10.0683 -9.46922 18.9381 -6.52097 19.109 27.1997 TIMING: 2342000 CPU: 6162.99, 0.0026026/step Wall: 6162.99, 0.0026026/step, 5.53631 hours remaining, 212.242188 MB of memory in use. ENERGY: 2342000 672.3685 1869.2075 1869.4243 122.4863 -213464.9046 18449.2757 0.0000 0.0000 34551.0152 -155931.1270 299.1108 -190482.1421 -155834.6768 299.2478 135.7629 164.1239 560558.3801 1.2302 1.2632 PRESSURE: 2343000 -84.9862 -36.4175 13.8093 -36.4183 -323.011 -204.29 13.8094 -204.288 -113.775 GPRESSURE: 2343000 -94.4855 -46.545 -16.0239 -69.9088 -249.536 -290.403 -25.1152 -240.333 -84.1874 PRESSAVG: 2343000 -14.1245 14.4113 -19.4764 14.4113 31.7472 0.0252389 -19.4764 0.0252089 -14.6843 GPRESSAVG: 2343000 -14.2331 14.5281 -19.1091 14.9445 31.857 0.0163245 -19.9163 -0.138584 -14.5631 TIMING: 2343000 CPU: 6165.58, 0.00259641/step Wall: 6165.58, 0.00259641/step, 5.52242 hours remaining, 212.242188 MB of memory in use. ENERGY: 2343000 652.6705 1879.7500 1850.5520 105.4291 -212951.4045 18061.9546 0.0000 0.0000 34476.8396 -155924.2086 298.4686 -190401.0482 -155824.9930 299.0292 -173.9241 -142.7363 563543.0280 0.9795 1.0202 PRESSURE: 2344000 -115.361 -84.1054 -72.113 -84.1051 7.05805 -248.052 -72.1137 -248.052 -69.9334 GPRESSURE: 2344000 -121.105 -29.3994 -90.017 -86.3182 60.9482 -260.364 -35.8951 -210.642 -19.7598 PRESSAVG: 2344000 -6.06897 19.3479 12.673 19.3479 -11.7619 -27.5717 12.673 -27.5716 16.4187 GPRESSAVG: 2344000 -6.07852 19.1852 12.6948 19.2663 -11.6099 -27.5037 12.7795 -27.5237 16.203 TIMING: 2344000 CPU: 6168.19, 0.00260182/step Wall: 6168.19, 0.00260182/step, 5.53321 hours remaining, 212.242188 MB of memory in use. ENERGY: 2344000 688.2624 1910.5968 1865.9308 111.2782 -213226.5406 18299.7075 0.0000 0.0000 34512.4261 -155838.3389 298.7767 -190350.7649 -155745.2334 298.8219 -59.4120 -26.6388 561851.9382 -0.4707 -0.4951 LDB: ============= START OF LOAD BALANCING ============== 6172.33 LDB: ============== END OF LOAD BALANCING =============== 6172.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6172.33 LDB: ============= START OF LOAD BALANCING ============== 6172.59 LDB: Largest compute 5795 load 0.024615 is 20.5% of average load 0.120212 LDB: Average compute 0.001363 is 1.1% of average load 0.120212 LDB: TIME 6172.6 LOAD: AVG 0.120212 MAX 0.171981 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.52 MB LDB: TIME 6172.6 LOAD: AVG 0.120212 MAX 0.171981 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 6172.6 LOAD: AVG 0.120212 MAX 0.171981 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6172.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6172.61 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2345000 WRITING COORDINATES TO RESTART FILE AT STEP 2345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2345000 -81.7065 252.114 -11.2711 252.114 -118.28 -118.091 -11.271 -118.091 -43.6485 GPRESSURE: 2345000 11.1966 147.707 -19.3386 245.016 -119.329 -83.783 -9.08892 -58.1716 -42.6927 PRESSAVG: 2345000 2.81455 -4.51049 -2.26137 -4.51049 -7.72831 -9.58828 -2.26133 -9.5883 26.9506 GPRESSAVG: 2345000 2.70867 -4.45719 -2.99998 -4.4462 -8.08948 -9.21253 -1.89366 -9.82569 27.1798 TIMING: 2345000 CPU: 6170.82, 0.00263463/step Wall: 6170.82, 0.00263463/step, 5.60226 hours remaining, 211.457031 MB of memory in use. ENERGY: 2345000 637.8135 1865.6429 1852.3811 108.0757 -213094.2317 18063.0840 0.0000 0.0000 34698.0616 -155869.1729 300.3838 -190567.2345 -155774.2664 299.3526 -81.2116 -50.2752 561532.8457 7.3456 7.2663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2345000 PRESSURE: 2346000 -125.115 52.8667 -136.59 52.8664 -70.2459 -14.5636 -136.589 -14.5647 -18.8866 GPRESSURE: 2346000 -31.0825 141.506 -256.855 63.2885 -51.9736 38.8137 -190.175 -39.2777 -38.3856 PRESSAVG: 2346000 -13.9232 -33.9224 9.22889 -33.9224 5.78525 10.1954 9.22889 10.1953 15.8578 GPRESSAVG: 2346000 -13.6195 -34.041 9.28059 -34.1708 5.83683 9.91748 9.09105 10.7108 15.3363 TIMING: 2346000 CPU: 6173.43, 0.00261076/step Wall: 6173.43, 0.00261076/step, 5.55077 hours remaining, 211.714844 MB of memory in use. ENERGY: 2346000 623.6876 1968.9674 1842.2494 117.0583 -213002.4562 18182.2256 0.0000 0.0000 34427.2312 -155841.0367 298.0392 -190268.2679 -155750.5059 298.9770 -71.4159 -40.4806 563361.7051 2.5733 2.5179 PRESSURE: 2347000 -168.399 77.6755 -112.042 77.6758 90.7165 -1.67893 -112.042 -1.67983 -4.69194 GPRESSURE: 2347000 -103.069 12.2689 -118.566 95.4022 101.264 15.4168 -22.1345 14.7156 24.3701 PRESSAVG: 2347000 -22.743 -14.6109 -9.88466 -14.6109 1.59274 15.4279 -9.88463 15.4279 31.9463 GPRESSAVG: 2347000 -23.2136 -14.7016 -9.93497 -14.6211 2.05824 15.685 -10.0784 15.3483 31.9929 TIMING: 2347000 CPU: 6176.04, 0.00260959/step Wall: 6176.04, 0.00260959/step, 5.54756 hours remaining, 211.714844 MB of memory in use. ENERGY: 2347000 637.0839 1904.9001 1861.4026 123.1357 -213035.5733 18104.6703 0.0000 0.0000 34811.4230 -155592.9576 301.3652 -190404.3807 -155504.4794 299.3598 -27.4580 7.5218 562362.1378 3.5987 3.6125 PRESSURE: 2348000 53.2052 48.722 156.154 48.7233 -109.702 -93.1498 156.154 -93.1502 -243.411 GPRESSURE: 2348000 88.4935 0.985026 111.156 -50.5886 -82.4851 -99.9823 48.7648 -124.748 -196.325 PRESSAVG: 2348000 22.9891 19.5573 -21.2738 19.5573 -6.42751 14.1178 -21.2738 14.1178 -9.45094 GPRESSAVG: 2348000 23.3622 20.0156 -21.1811 19.0431 -6.59538 14.2509 -21.4292 14.1097 -9.55925 TIMING: 2348000 CPU: 6178.64, 0.00260336/step Wall: 6178.64, 0.00260336/step, 5.53359 hours remaining, 211.714844 MB of memory in use. ENERGY: 2348000 640.9887 1898.9697 1868.9050 100.9367 -212872.3775 18069.1911 0.0000 0.0000 34764.6133 -155528.7730 300.9599 -190293.3863 -155436.4329 299.4855 -99.9693 -63.4389 562786.0161 2.3702 2.4025 LDB: ============= START OF LOAD BALANCING ============== 6182.79 LDB: ============== END OF LOAD BALANCING =============== 6182.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6182.79 LDB: ============= START OF LOAD BALANCING ============== 6183.05 LDB: Largest compute 5796 load 0.025054 is 20.8% of average load 0.120176 LDB: Average compute 0.001362 is 1.1% of average load 0.120176 LDB: TIME 6183.05 LOAD: AVG 0.120176 MAX 0.171688 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 6183.05 LOAD: AVG 0.120176 MAX 0.171688 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 6183.05 LOAD: AVG 0.120176 MAX 0.171688 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: ============== END OF LOAD BALANCING =============== 6183.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6183.06 PRESSURE: 2349000 -112.122 -14.3121 114.113 -14.3118 -334.46 61.1895 114.113 61.1897 -141.873 GPRESSURE: 2349000 -132.427 9.51149 133.087 -42.4017 -263.73 100.314 121.218 98.2951 -104.123 PRESSAVG: 2349000 -9.86109 8.7638 -28.7823 8.76379 -5.45129 -16.6881 -28.7823 -16.6881 12.6916 GPRESSAVG: 2349000 -10.0107 8.36522 -29.1206 9.44492 -5.19501 -17.0396 -28.1279 -16.597 12.6419 TIMING: 2349000 CPU: 6181.26, 0.00261446/step Wall: 6181.26, 0.00261446/step, 5.55644 hours remaining, 211.527344 MB of memory in use. ENERGY: 2349000 651.5727 1947.4428 1860.1180 100.6841 -212425.2535 17837.9559 0.0000 0.0000 34575.6304 -155451.8496 299.3239 -190027.4800 -155352.9685 299.2000 -196.1516 -166.7599 562338.1838 -0.8736 -0.8546 PRESSURE: 2350000 191.069 47.9212 24.4401 47.9212 -8.35147 -10.3834 24.4394 -10.3831 310.285 GPRESSURE: 2350000 192.236 54.2339 -21.9382 -31.522 57.312 -18.3643 89.8075 4.42664 336.786 PRESSAVG: 2350000 -5.03663 9.22913 -48.2725 9.22915 8.7036 15.0512 -48.2725 15.0512 19.0936 GPRESSAVG: 2350000 -4.92755 8.94974 -48.0114 9.17176 8.77431 15.1208 -48.4724 14.713 19.1451 TIMING: 2350000 CPU: 6183.86, 0.00260103/step Wall: 6183.86, 0.00260103/step, 5.52719 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2350000 619.6713 1865.2222 1851.3524 107.3268 -213595.9553 18585.8593 0.0000 0.0000 34785.2790 -155781.2443 301.1388 -190566.5232 -155693.0768 299.7792 164.3341 195.4448 560599.9888 7.5869 7.6639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2350000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2350000 WRITING COORDINATES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2351000 124.453 -63.5002 -23.0063 -63.5008 -246.605 6.9903 -23.006 6.99075 25.5808 GPRESSURE: 2351000 122.914 -22.2836 -73.5099 -144.467 -173.08 41.1202 -72.3976 -89.4326 46.6653 PRESSAVG: 2351000 -27.3263 25.7895 9.13557 25.7896 -2.53486 11.6251 9.13558 11.6251 23.9469 GPRESSAVG: 2351000 -27.2783 26.0889 8.90313 25.837 -2.47858 11.5697 8.84872 11.669 24.2285 TIMING: 2351000 CPU: 6186.85, 0.00299424/step Wall: 6186.85, 0.00299424/step, 6.36192 hours remaining, 211.652344 MB of memory in use. ENERGY: 2351000 653.6168 1853.8100 1883.1211 115.2020 -212956.6447 18084.8882 0.0000 0.0000 34490.7948 -155875.2117 298.5895 -190366.0066 -155783.6206 299.2725 -32.1903 -1.1667 561614.5307 -1.9714 -1.8428 PRESSURE: 2352000 -335.666 -188.103 -66.7318 -188.104 -58.7809 -80.7509 -66.7314 -80.7493 -269.911 GPRESSURE: 2352000 -304.343 -191.512 -113.519 -148.707 -21.3142 -54.8799 -50.8287 45.7045 -218.556 PRESSAVG: 2352000 7.90692 -18.4611 -30.8441 -18.4612 -28.1299 15.719 -30.8441 15.719 18.2565 GPRESSAVG: 2352000 8.10782 -18.6861 -30.9984 -18.6563 -27.9468 15.6575 -30.7639 16.2124 17.8602 TIMING: 2352000 CPU: 6189.46, 0.00260293/step Wall: 6189.46, 0.00260293/step, 5.52979 hours remaining, 211.652344 MB of memory in use. ENERGY: 2352000 636.1557 1867.9165 1867.4925 105.7236 -212472.0472 17801.5427 0.0000 0.0000 34628.6511 -155564.5652 299.7829 -190193.2163 -155469.2436 299.2351 -221.4527 -181.4043 563880.2205 -0.6555 -0.6596 LDB: ============= START OF LOAD BALANCING ============== 6193.6 LDB: ============== END OF LOAD BALANCING =============== 6193.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6193.6 LDB: ============= START OF LOAD BALANCING ============== 6193.86 LDB: Largest compute 5795 load 0.024692 is 20.5% of average load 0.120187 LDB: Average compute 0.001358 is 1.1% of average load 0.120187 LDB: TIME 6193.87 LOAD: AVG 0.120187 MAX 0.172033 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.418 MB LDB: TIME 6193.87 LOAD: AVG 0.120187 MAX 0.172033 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.418 MB LDB: TIME 6193.87 LOAD: AVG 0.120187 MAX 0.172033 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.418 MB LDB: ============== END OF LOAD BALANCING =============== 6193.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6193.87 PRESSURE: 2353000 -55.1739 -12.3109 91.2185 -12.3094 -313.433 11.2062 91.2179 11.2062 -121.415 GPRESSURE: 2353000 -26.6462 -35.1978 31.0492 -4.85982 -228.988 59.4684 94.5809 -23.1653 -133.686 PRESSAVG: 2353000 0.950893 -27.8467 -19.7143 -27.8467 -7.51319 -3.93314 -19.7143 -3.93317 26.0749 GPRESSAVG: 2353000 0.819418 -27.7326 -19.5502 -28.1309 -7.80903 -4.18284 -19.7254 -4.28211 26.2905 TIMING: 2353000 CPU: 6192.07, 0.00260851/step Wall: 6192.07, 0.00260851/step, 5.54091 hours remaining, 211.328125 MB of memory in use. ENERGY: 2353000 610.4396 1935.0068 1844.4036 105.7061 -212353.5657 17725.7038 0.0000 0.0000 34504.9460 -155627.3597 298.7120 -190132.3057 -155531.7052 300.3074 -163.3407 -129.7732 562990.9081 6.5042 6.4336 PRESSURE: 2354000 -123.583 -14.5203 -12.6575 -14.5206 -143.951 107.887 -12.6577 107.889 -130.849 GPRESSURE: 2354000 -70.4342 4.36211 -27.0987 -29.2851 -106.911 72.4959 -70.6311 122.163 -106.996 PRESSAVG: 2354000 -10.3514 -20.8147 -32.5462 -20.8146 -18.1289 24.5669 -32.5462 24.5668 16.2401 GPRESSAVG: 2354000 -10.2404 -20.7883 -32.7356 -20.1616 -18.1662 24.605 -32.6847 24.866 16.0864 TIMING: 2354000 CPU: 6194.66, 0.00259145/step Wall: 6194.66, 0.00259145/step, 5.50395 hours remaining, 211.328125 MB of memory in use. ENERGY: 2354000 646.5502 1904.6322 1886.9858 115.7822 -212645.0497 17854.0563 0.0000 0.0000 34716.4659 -155520.5771 300.5431 -190237.0430 -155427.7026 299.4467 -132.7946 -94.7804 562058.2871 -4.0800 -4.1067 PRESSURE: 2355000 184.089 145.186 -33.1629 145.187 122.629 8.28652 -33.1632 8.28547 -36.3663 GPRESSURE: 2355000 245.931 124.051 -7.76797 118.842 104.044 -10.8379 -38.1708 -0.335649 16.5488 PRESSAVG: 2355000 20.7791 -19.0407 11.8336 -19.0407 -18.6021 -2.91566 11.8336 -2.91574 23.6398 GPRESSAVG: 2355000 20.7539 -18.9392 11.4388 -19.6778 -18.5718 -2.88208 11.915 -2.85542 23.585 TIMING: 2355000 CPU: 6197.26, 0.00259822/step Wall: 6197.26, 0.00259822/step, 5.51761 hours remaining, 211.328125 MB of memory in use. ENERGY: 2355000 633.0116 1902.0568 1845.8313 103.6869 -213109.8171 18366.0140 0.0000 0.0000 34659.8417 -155599.3749 300.0529 -190259.2166 -155502.4202 300.1035 90.1174 122.1746 560894.0438 8.6056 8.5890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2355000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2355000 WRITING COORDINATES TO RESTART FILE AT STEP 2355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2356000 -13.3981 25.1303 15.1362 25.1301 -199.449 -99.0814 15.1355 -99.082 -156.651 GPRESSURE: 2356000 12.2587 5.6637 32.9091 114.807 -129.315 -57.9186 -84.8693 -115.623 -166.466 PRESSAVG: 2356000 19.764 -26.092 13.8529 -26.0921 -2.38503 11.3623 13.8529 11.3623 -5.72341 GPRESSAVG: 2356000 19.8368 -26.4201 14.0204 -25.7614 -2.48285 11.3833 13.4536 10.7956 -5.61985 TIMING: 2356000 CPU: 6199.88, 0.0026221/step Wall: 6199.88, 0.0026221/step, 5.56759 hours remaining, 211.328125 MB of memory in use. ENERGY: 2356000 678.0002 1902.0922 1872.1295 109.2482 -212615.4099 18033.5075 0.0000 0.0000 34400.8873 -155619.5450 297.8111 -190020.4323 -155524.6716 299.5399 -123.1657 -94.5076 562725.6681 3.8852 3.9114 LDB: ============= START OF LOAD BALANCING ============== 6204.02 LDB: ============== END OF LOAD BALANCING =============== 6204.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6204.02 LDB: ============= START OF LOAD BALANCING ============== 6204.28 LDB: Largest compute 5796 load 0.024695 is 20.6% of average load 0.120144 LDB: Average compute 0.001364 is 1.1% of average load 0.120144 LDB: TIME 6204.29 LOAD: AVG 0.120144 MAX 0.173133 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 6204.29 LOAD: AVG 0.120144 MAX 0.173133 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.008 MB LDB: TIME 6204.29 LOAD: AVG 0.120144 MAX 0.173133 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6204.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6204.29 PRESSURE: 2357000 -327.254 30.3406 -79.0625 30.3409 0.344438 -79.8029 -79.0634 -79.8013 -165.208 GPRESSURE: 2357000 -247.732 -23.565 -71.7388 42.1635 -19.5116 -174.912 -32.5323 -111.275 -123.007 PRESSAVG: 2357000 -6.45039 -14.2003 -11.4919 -14.2002 5.96505 -22.629 -11.4919 -22.6291 0.479583 GPRESSAVG: 2357000 -6.6767 -13.6855 -12.1396 -14.3157 6.12081 -22.4384 -10.9952 -22.6318 0.56317 TIMING: 2357000 CPU: 6202.49, 0.00261302/step Wall: 6202.49, 0.00261302/step, 5.54759 hours remaining, 210.746094 MB of memory in use. ENERGY: 2357000 631.7436 1882.0426 1869.3350 102.8574 -212757.2032 17917.4358 0.0000 0.0000 34551.9750 -155801.8138 299.1191 -190353.7888 -155710.6423 299.1589 -164.0394 -130.0834 562419.8759 -0.0019 0.0024 PRESSURE: 2358000 -112.038 21.1371 69.7436 21.1365 55.8232 -25.6723 69.7434 -25.6707 2.92674 GPRESSURE: 2358000 -80.1921 -50.5794 92.836 -7.17662 99.3073 -41.4955 -16.6663 58.244 16.2924 PRESSAVG: 2358000 1.79826 -5.69825 -7.0186 -5.69828 13.0317 -2.80033 -7.01859 -2.80033 17.2033 GPRESSAVG: 2358000 1.62109 -5.80601 -6.5843 -6.21872 13.1774 -2.99779 -7.14185 -2.34216 16.8402 TIMING: 2358000 CPU: 6205.09, 0.00259473/step Wall: 6205.09, 0.00259473/step, 5.50804 hours remaining, 210.949219 MB of memory in use. ENERGY: 2358000 626.8725 1882.5547 1872.8896 103.7960 -213338.2053 18215.6584 0.0000 0.0000 34626.0031 -156010.4310 299.7600 -190636.4341 -155917.9835 298.6305 -17.7629 11.8025 561700.2064 10.6777 10.5462 PRESSURE: 2359000 -150.186 89.0279 -146.681 89.0268 -14.3501 52.108 -146.681 52.1096 -115.934 GPRESSURE: 2359000 -148.357 45.4927 -164.297 51.4479 19.4592 23.6145 -94.8197 125.309 -59.0799 PRESSAVG: 2359000 -2.04619 15.0617 0.353327 15.0617 0.902236 27.0316 0.3533 27.0317 2.33703 GPRESSAVG: 2359000 -1.88739 15.0969 0.107571 15.5206 0.666533 27.4608 0.7519 26.5877 2.19741 TIMING: 2359000 CPU: 6207.69, 0.00260404/step Wall: 6207.69, 0.00260404/step, 5.52707 hours remaining, 210.949219 MB of memory in use. ENERGY: 2359000 635.0309 1827.8734 1828.4160 107.6599 -213137.3325 18176.9128 0.0000 0.0000 34546.3188 -156015.1206 299.0701 -190561.4394 -155926.4065 298.1926 -93.4900 -62.6594 563680.7574 0.3977 0.3255 PRESSURE: 2360000 208.51 188.33 -61.9358 188.33 118.303 -42.7365 -61.9368 -42.7362 87.3804 GPRESSURE: 2360000 257.618 138.794 -34.9818 179.149 138.364 -54.2862 -17.1415 -43.8416 119.304 PRESSAVG: 2360000 -36.3805 -8.13572 -2.75367 -8.13571 21.5596 -10.9334 -2.75366 -10.9333 18.9488 GPRESSAVG: 2360000 -36.4765 -8.25032 -2.40703 -8.19415 21.6986 -10.9798 -3.3427 -10.6586 18.8614 TIMING: 2360000 CPU: 6210.3, 0.00260772/step Wall: 6210.3, 0.00260772/step, 5.53415 hours remaining, 210.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360000 625.2198 1871.3375 1880.3770 106.2164 -213278.4702 18334.0019 0.0000 0.0000 34765.9913 -155695.3263 300.9719 -190461.3176 -155602.0739 298.7620 138.0644 171.7619 560233.8233 1.3760 1.3612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2360000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2360000 WRITING COORDINATES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6215.69 LDB: ============== END OF LOAD BALANCING =============== 6215.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6215.69 LDB: ============= START OF LOAD BALANCING ============== 6215.95 LDB: Largest compute 5795 load 0.025929 is 21.6% of average load 0.120148 LDB: Average compute 0.001362 is 1.1% of average load 0.120148 LDB: TIME 6215.96 LOAD: AVG 0.120148 MAX 0.173054 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 6215.96 LOAD: AVG 0.120148 MAX 0.173054 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: TIME 6215.96 LOAD: AVG 0.120148 MAX 0.173054 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: ============== END OF LOAD BALANCING =============== 6215.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6215.96 PRESSURE: 2361000 -142.087 45.488 -36.2139 45.4878 3.32502 -26.2098 -36.2143 -26.2092 -224.629 GPRESSURE: 2361000 -105.237 21.206 -83.0935 56.2819 31.5407 -47.6519 51.3478 -43.9059 -182.806 PRESSAVG: 2361000 -33.1658 -0.661296 -7.95071 -0.661312 31.0653 -9.70482 -7.9507 -9.70481 9.05285 GPRESSAVG: 2361000 -33.0801 -0.706332 -8.66767 -0.617634 31.1557 -9.97793 -7.81189 -9.80546 9.10477 TIMING: 2361000 CPU: 6214.17, 0.00386945/step Wall: 6214.17, 0.00386945/step, 8.21075 hours remaining, 214.863281 MB of memory in use. ENERGY: 2361000 653.6966 1839.4154 1822.8818 100.5352 -212865.2275 17970.5262 0.0000 0.0000 34601.6387 -155876.5336 299.5490 -190478.1723 -155780.4213 298.8137 -121.1304 -85.5007 562536.3095 2.3175 2.3934 PRESSURE: 2362000 -60.0429 191.385 98.3215 191.384 120.079 -8.44149 98.3205 -8.44087 -10.0257 GPRESSURE: 2362000 -53.6689 159.607 105.054 119.292 183.839 -25.0976 61.479 -7.24245 12.9449 PRESSAVG: 2362000 13.3015 15.5375 17.4101 15.5376 -17.9911 7.16684 17.4101 7.16687 10.2676 GPRESSAVG: 2362000 13.173 15.4126 17.888 15.2662 -17.906 7.13962 17.2372 7.47053 10.4553 TIMING: 2362000 CPU: 6216.77, 0.0025983/step Wall: 6216.77, 0.0025983/step, 5.51272 hours remaining, 214.875000 MB of memory in use. ENERGY: 2362000 653.9501 1829.6406 1860.3988 105.7555 -213205.8510 18336.1589 0.0000 0.0000 34706.7857 -155713.1614 300.4593 -190419.9471 -155620.4385 299.2295 16.6700 47.7051 563116.0682 1.8593 1.9074 PRESSURE: 2363000 -190.985 -51.4171 -183.328 -51.4164 -13.18 48.0122 -183.328 48.0131 -33.0349 GPRESSURE: 2363000 -133.933 -64.2331 -232.38 -4.94359 16.6134 29.4961 -145.09 4.89813 -15.2211 PRESSAVG: 2363000 17.4055 0.0783507 4.97946 0.0783923 6.68254 20.1562 4.97947 20.1562 -19.2576 GPRESSAVG: 2363000 17.5589 0.222812 4.55097 0.0991979 6.70118 20.6769 5.48181 19.3792 -19.6373 TIMING: 2363000 CPU: 6219.37, 0.00260391/step Wall: 6219.37, 0.00260391/step, 5.52391 hours remaining, 214.875000 MB of memory in use. ENERGY: 2363000 606.6099 1895.0751 1872.2259 106.1857 -212427.4585 18015.8243 0.0000 0.0000 34502.3814 -155429.1563 298.6898 -189931.5377 -155336.6582 299.0430 -79.0668 -44.1801 563093.8377 1.6102 1.5409 PRESSURE: 2364000 202.924 256.191 -192.875 256.191 238.648 -68.4558 -192.875 -68.4562 -87.9302 GPRESSURE: 2364000 211.859 283.131 -118.375 278.627 275.172 -97.6716 -207.625 10.8816 -31.7406 PRESSAVG: 2364000 -32.451 14.9493 -20.031 14.9493 0.103109 5.07447 -20.0309 5.07445 13.7147 GPRESSAVG: 2364000 -32.5549 14.8173 -19.8811 15.5717 0.110271 4.55789 -20.3489 5.49843 14.026 TIMING: 2364000 CPU: 6221.97, 0.00260084/step Wall: 6221.97, 0.00260084/step, 5.51667 hours remaining, 214.875000 MB of memory in use. ENERGY: 2364000 647.1422 1845.1798 1858.9879 112.2783 -213087.5408 18420.2103 0.0000 0.0000 34491.1196 -155712.6228 298.5923 -190203.7424 -155614.6845 299.4997 117.8807 151.7635 561832.3218 -6.2111 -6.1395 LDB: ============= START OF LOAD BALANCING ============== 6226.12 LDB: ============== END OF LOAD BALANCING =============== 6226.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6226.12 LDB: ============= START OF LOAD BALANCING ============== 6226.38 LDB: Largest compute 5796 load 0.024935 is 20.7% of average load 0.120247 LDB: Average compute 0.001370 is 1.1% of average load 0.120247 LDB: TIME 6226.38 LOAD: AVG 0.120247 MAX 0.16989 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 6226.38 LOAD: AVG 0.120247 MAX 0.16989 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 6226.38 LOAD: AVG 0.120247 MAX 0.16989 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6226.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6226.39 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2365000 WRITING COORDINATES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2365000 -17.7886 39.2287 -63.3047 39.2295 -41.5712 26.9433 -63.3046 26.9432 -73.9677 GPRESSURE: 2365000 24.3116 91.5434 -58.8086 -12.8309 -57.3599 61.6273 -132.38 87.6531 -4.58344 PRESSAVG: 2365000 2.77339 20.126 -5.48834 20.126 13.2945 23.5259 -5.48837 23.5258 -7.30887 GPRESSAVG: 2365000 2.89574 20.2517 -5.62688 19.7616 13.5412 23.3499 -5.30339 23.8545 -7.74705 TIMING: 2365000 CPU: 6224.69, 0.00271622/step Wall: 6224.69, 0.00271622/step, 5.76066 hours remaining, 211.519531 MB of memory in use. ENERGY: 2365000 627.1156 1906.7135 1855.9739 108.7982 -212951.6482 18130.1849 0.0000 0.0000 34566.1860 -155756.6761 299.2421 -190322.8621 -155664.2672 298.6989 -44.4425 -12.5439 563494.5757 2.9197 2.8966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2365000 WRITING VELOCITIES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2366000 -30.6754 -41.0782 88.474 -41.0796 99.9532 -110.3 88.4744 -110.3 -12.9872 GPRESSURE: 2366000 6.91632 -113.226 104.204 -107.047 105.643 -92.5473 124.838 -164.81 54.2968 PRESSAVG: 2366000 4.90248 -26.3321 9.00548 -26.332 -16.0541 -10.8269 9.00549 -10.8269 8.60372 GPRESSAVG: 2366000 5.00845 -26.4033 9.48804 -26.1266 -16.2633 -10.6705 8.54914 -10.7985 8.67376 TIMING: 2366000 CPU: 6227.29, 0.00260776/step Wall: 6227.29, 0.00260776/step, 5.52989 hours remaining, 211.519531 MB of memory in use. ENERGY: 2366000 623.8138 1927.3958 1852.5098 107.5838 -212733.2810 18082.8936 0.0000 0.0000 34507.2946 -155631.7895 298.7323 -190139.0841 -155536.4549 299.0588 18.7635 55.6188 562992.9395 -0.8493 -0.8604 PRESSURE: 2367000 -170.667 -154.465 -46.5746 -154.463 -53.5576 -86.0097 -46.5747 -86.0098 3.16772 GPRESSURE: 2367000 -108.302 -198.15 -131.485 -186.775 -80.3224 -94.679 38.7588 -137.444 56.1962 PRESSAVG: 2367000 -31.1862 -16.9818 6.161 -16.9818 -10.4193 6.00484 6.161 6.00486 35.3405 GPRESSAVG: 2367000 -31.0948 -16.688 5.63631 -17.4917 -10.3303 5.92808 6.31677 5.91455 35.2309 TIMING: 2367000 CPU: 6229.9, 0.00260388/step Wall: 6229.9, 0.00260388/step, 5.52094 hours remaining, 211.519531 MB of memory in use. ENERGY: 2367000 687.0269 1835.3583 1862.4718 106.0464 -212354.3863 17984.6604 0.0000 0.0000 34621.0746 -155257.7478 299.7173 -189878.8224 -155167.8790 300.1523 -73.6858 -44.1427 562314.0542 -2.0883 -2.0648 PRESSURE: 2368000 124.332 186.57 200.375 186.571 -43.368 -8.13734 200.375 -8.13876 254.817 GPRESSURE: 2368000 131.125 143.801 114.252 230.626 60.5064 -65.0145 190.719 -124.433 237.535 PRESSAVG: 2368000 7.39718 26.3629 16.1001 26.3629 -21.5934 -2.1725 16.1001 -2.17255 -7.36829 GPRESSAVG: 2368000 7.08806 25.8857 16.2595 26.382 -21.6788 -2.34808 15.9082 -1.83978 -7.00534 TIMING: 2368000 CPU: 6232.49, 0.00259448/step Wall: 6232.49, 0.00259448/step, 5.5003 hours remaining, 211.519531 MB of memory in use. ENERGY: 2368000 631.8532 1887.7784 1859.1452 109.8664 -212352.0636 18128.1073 0.0000 0.0000 34631.6732 -155103.6400 299.8091 -189735.3132 -155008.5838 300.8978 111.9269 143.0553 563393.3690 -7.1882 -7.1987 LDB: ============= START OF LOAD BALANCING ============== 6236.63 LDB: ============== END OF LOAD BALANCING =============== 6236.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6236.64 LDB: ============= START OF LOAD BALANCING ============== 6236.9 LDB: Largest compute 5796 load 0.025505 is 21.2% of average load 0.120158 LDB: Average compute 0.001366 is 1.1% of average load 0.120158 LDB: TIME 6236.9 LOAD: AVG 0.120158 MAX 0.166403 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.609 MB LDB: TIME 6236.9 LOAD: AVG 0.120158 MAX 0.166403 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.754 MB LDB: TIME 6236.9 LOAD: AVG 0.120158 MAX 0.166403 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.754 MB LDB: ============== END OF LOAD BALANCING =============== 6236.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6236.91 PRESSURE: 2369000 -277.92 60.1734 78.9073 60.1727 -508.396 34.7752 78.9075 34.7745 3.47779 GPRESSURE: 2369000 -267.317 93.693 145.669 49.5265 -435.534 -50.811 71.6706 144.596 10.1113 PRESSAVG: 2369000 9.62091 10.0354 2.03609 10.0354 -44.3414 -20.5487 2.03605 -20.5487 31.7485 GPRESSAVG: 2369000 9.87055 9.99352 2.03995 10.5038 -44.1559 -20.1657 1.6964 -20.7984 31.6069 TIMING: 2369000 CPU: 6235.1, 0.0026054/step Wall: 6235.1, 0.0026054/step, 5.52272 hours remaining, 211.574219 MB of memory in use. ENERGY: 2369000 617.8215 1880.9496 1838.1273 104.7700 -212089.7486 17663.7937 0.0000 0.0000 34790.2207 -155194.0658 301.1816 -189984.2865 -155093.4823 300.7916 -260.9463 -230.9132 563824.3923 -0.9907 -0.8928 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2370000 WRITING COORDINATES TO RESTART FILE AT STEP 2370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2370000 -179.349 -80.8299 96.7365 -80.8291 -168.722 264.518 96.7358 264.518 96.6462 GPRESSURE: 2370000 -110.729 -47.0547 17.9346 -91.7852 -146.994 195.052 128.144 299.848 103.508 PRESSAVG: 2370000 -35.0047 -20.0652 -17.101 -20.0653 27.7135 -14.2267 -17.101 -14.2267 7.00189 GPRESSAVG: 2370000 -34.8487 -19.9873 -17.1412 -20.2101 27.5301 -14.1121 -16.7173 -14.6284 6.8845 TIMING: 2370000 CPU: 6237.7, 0.00260473/step Wall: 6237.7, 0.00260473/step, 5.52058 hours remaining, 211.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370000 636.2006 1919.3605 1852.1077 89.8536 -212435.4991 17869.7814 0.0000 0.0000 34446.9684 -155621.2268 298.2101 -190068.1952 -155522.7351 299.7832 -83.8083 -51.4050 561821.8171 -0.0964 -0.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2370000 WRITING VELOCITIES TO RESTART FILE AT STEP 2370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2371000 143.753 -160.433 -118.523 -160.433 -37.8646 -27.6136 -118.523 -27.6151 125.72 GPRESSURE: 2371000 228.268 -215.928 -134.916 -158.38 -59.0982 -55.8545 -79.7996 -64.4936 163.652 PRESSAVG: 2371000 40.5776 -4.15526 -21.0788 -4.15529 -4.9102 1.32611 -21.0787 1.32605 -15.8588 GPRESSAVG: 2371000 40.3534 -4.12006 -20.9538 -4.02596 -4.91463 1.11207 -20.9681 1.54607 -15.4911 TIMING: 2371000 CPU: 6240.31, 0.00260462/step Wall: 6240.31, 0.00260462/step, 5.51962 hours remaining, 211.777344 MB of memory in use. ENERGY: 2371000 626.8788 1878.6271 1853.7834 104.1220 -213509.0500 18574.7085 0.0000 0.0000 34684.6341 -155786.2961 300.2675 -190470.9302 -155690.4364 299.1402 77.2027 110.9407 562230.7001 6.6029 6.6492 PRESSURE: 2372000 230.893 112.033 -10.9622 112.034 92.7189 -42.6361 -10.9633 -42.6368 -23.8579 GPRESSURE: 2372000 259.473 165.259 30.4959 138.309 117.628 -97.201 -52.7612 -66.052 16.3156 PRESSAVG: 2372000 12.1565 -42.0138 -20.3044 -42.0138 -0.560607 -0.666899 -20.3045 -0.666897 -1.70726 GPRESSAVG: 2372000 12.0926 -42.1244 -20.5198 -42.2645 -0.32865 -0.452077 -20.4251 -0.899728 -2.09049 TIMING: 2372000 CPU: 6242.91, 0.0026037/step Wall: 6242.91, 0.0026037/step, 5.51694 hours remaining, 211.777344 MB of memory in use. ENERGY: 2372000 607.0089 1919.7024 1896.6078 108.6897 -213256.2691 18201.2716 0.0000 0.0000 34524.9451 -155998.0437 298.8851 -190522.9888 -155903.0485 298.5788 99.9182 131.1388 560519.0273 3.2962 3.2245 LDB: ============= START OF LOAD BALANCING ============== 6247.05 LDB: ============== END OF LOAD BALANCING =============== 6247.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6247.05 LDB: ============= START OF LOAD BALANCING ============== 6247.31 LDB: Largest compute 5796 load 0.024138 is 20.1% of average load 0.120152 LDB: Average compute 0.001364 is 1.1% of average load 0.120152 LDB: TIME 6247.32 LOAD: AVG 0.120152 MAX 0.168666 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.25 MB LDB: TIME 6247.32 LOAD: AVG 0.120152 MAX 0.168666 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: TIME 6247.32 LOAD: AVG 0.120152 MAX 0.168666 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: ============== END OF LOAD BALANCING =============== 6247.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6247.32 PRESSURE: 2373000 -133.71 -1.26687 90.9188 -1.26616 -205.698 -76.7618 90.9191 -76.7619 -120.746 GPRESSURE: 2373000 -100.47 41.1206 96.1811 -54.7455 -122.018 -32.4337 11.1553 -112.649 -144.72 PRESSAVG: 2373000 14.175 11.0389 20.6593 11.0389 -14.4479 2.19074 20.6594 2.19074 3.63326 GPRESSAVG: 2373000 14.1154 10.8979 21.0951 11.038 -14.5233 2.2086 20.8338 2.21325 3.7394 TIMING: 2373000 CPU: 6245.51, 0.00260147/step Wall: 6245.51, 0.00260147/step, 5.51149 hours remaining, 210.558594 MB of memory in use. ENERGY: 2373000 631.8792 1877.3690 1852.7071 95.3751 -213074.1169 18057.7216 0.0000 0.0000 34579.4787 -155979.5862 299.3572 -190559.0649 -155876.9789 298.2547 -153.3846 -122.4027 562885.6107 1.1201 1.1105 PRESSURE: 2374000 99.4682 2.63432 -27.44 2.63527 -84.1598 -20.4508 -27.4403 -20.4505 -111.528 GPRESSURE: 2374000 162.154 9.03542 -10.1789 22.1868 -27.7305 -50.0297 27.4896 15.5873 -135.776 PRESSAVG: 2374000 20.2359 -1.34536 15.8056 -1.34535 -26.1419 14.0967 15.8056 14.0967 -11.2945 GPRESSAVG: 2374000 20.4133 -1.04216 15.3338 -1.51191 -26.2273 13.967 15.5053 14.1085 -11.2711 TIMING: 2374000 CPU: 6248.11, 0.00259342/step Wall: 6248.11, 0.00259342/step, 5.49372 hours remaining, 210.558594 MB of memory in use. ENERGY: 2374000 626.8772 1907.4702 1869.9091 110.2425 -212692.2787 18053.2595 0.0000 0.0000 34399.9733 -155724.5469 297.8032 -190124.5202 -155620.8538 298.8945 -32.0732 -0.4508 561264.1136 -5.7335 -5.6950 PRESSURE: 2375000 -151.054 -49.7619 -127.092 -49.7621 -213.283 50.8857 -127.092 50.8858 -285.51 GPRESSURE: 2375000 -149.35 56.0465 -96.4828 -31.4437 -124.579 -10.2246 -111.817 116.206 -265.425 PRESSAVG: 2375000 30.4378 10.7224 -4.44954 10.7224 7.82513 18.6957 -4.44951 18.6957 -29.5359 GPRESSAVG: 2375000 30.5959 10.6548 -4.03171 10.6081 8.10302 18.1815 -4.21715 18.9688 -29.9231 TIMING: 2375000 CPU: 6250.71, 0.00260724/step Wall: 6250.71, 0.00260724/step, 5.52229 hours remaining, 210.558594 MB of memory in use. ENERGY: 2375000 654.6375 1849.9103 1856.9270 116.1625 -212768.6305 17851.5724 0.0000 0.0000 34735.4362 -155703.9846 300.7073 -190439.4208 -155611.5090 299.1327 -216.6156 -179.7847 563006.0395 2.9090 2.9253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2375000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2375000 WRITING COORDINATES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2376000 41.7571 98.2461 19.169 98.2463 -241.183 19.8347 19.168 19.8355 -225.873 GPRESSURE: 2376000 30.527 108.082 -2.69885 29.6662 -167.364 -66.3309 146.167 61.5185 -192.306 PRESSAVG: 2376000 11.5696 11.6484 -11.3192 11.6484 9.53619 -3.94867 -11.3192 -3.94872 -22.4711 GPRESSAVG: 2376000 11.4818 11.8285 -11.0891 11.3866 9.40931 -3.67786 -10.9105 -4.51619 -22.1768 TIMING: 2376000 CPU: 6253.34, 0.00262285/step Wall: 6253.34, 0.00262285/step, 5.55461 hours remaining, 210.558594 MB of memory in use. ENERGY: 2376000 651.1940 1904.7138 1874.4202 106.5825 -212484.7288 17895.3585 0.0000 0.0000 34422.2098 -155630.2499 297.9957 -190052.4597 -155537.4319 299.2558 -141.7662 -109.7142 562885.8351 -0.4551 -0.4286 LDB: ============= START OF LOAD BALANCING ============== 6257.48 LDB: ============== END OF LOAD BALANCING =============== 6257.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6257.48 LDB: ============= START OF LOAD BALANCING ============== 6257.75 LDB: Largest compute 5796 load 0.024945 is 20.8% of average load 0.120095 LDB: Average compute 0.001364 is 1.1% of average load 0.120095 LDB: TIME 6257.75 LOAD: AVG 0.120095 MAX 0.173053 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 6257.75 LOAD: AVG 0.120095 MAX 0.173053 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 6257.75 LOAD: AVG 0.120095 MAX 0.173053 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 6257.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6257.76 PRESSURE: 2377000 124.446 66.0943 -7.29623 66.0944 239.565 8.32341 -7.29644 8.32357 395.792 GPRESSURE: 2377000 181.835 131.896 -84.0572 27.0969 280.16 17.1397 69.6959 -95.6796 393.425 PRESSAVG: 2377000 26.9234 9.70848 11.6077 9.70848 -3.00505 -22.0518 11.6076 -22.0518 -14.3724 GPRESSAVG: 2377000 26.7716 9.64602 11.7555 10.0223 -2.93604 -22.0068 11.076 -21.7433 -14.0934 TIMING: 2377000 CPU: 6255.96, 0.00262511/step Wall: 6255.96, 0.00262511/step, 5.55868 hours remaining, 211.527344 MB of memory in use. ENERGY: 2377000 611.9580 1895.9307 1868.4537 96.0501 -213580.8392 18526.6592 0.0000 0.0000 34723.8935 -155857.8940 300.6074 -190581.7875 -155762.5338 299.5667 253.2677 285.1402 560576.7347 3.1820 3.2474 PRESSURE: 2378000 -60.86 15.1574 3.78147 15.1583 -454.73 -84.1416 3.78106 -84.1416 58.4078 GPRESSURE: 2378000 -0.318178 65.7398 -15.2738 36.2152 -401.568 -166.319 24.4851 -12.1149 49.406 PRESSAVG: 2378000 -19.7251 -5.81021 -23.9082 -5.81022 31.1723 -19.6466 -23.9082 -19.6466 1.41702 GPRESSAVG: 2378000 -19.5411 -5.5262 -24.2834 -6.19726 31.1283 -19.7588 -23.7839 -19.6197 1.39801 TIMING: 2378000 CPU: 6258.56, 0.00260159/step Wall: 6258.56, 0.00260159/step, 5.50814 hours remaining, 211.527344 MB of memory in use. ENERGY: 2378000 669.6888 1869.6369 1861.6774 105.5306 -212480.9711 17821.8008 0.0000 0.0000 34511.4984 -155641.1382 298.7687 -190152.6366 -155541.5446 299.1536 -152.3941 -117.4934 562916.7205 4.2881 4.3284 PRESSURE: 2379000 43.1534 -18.1085 -63.6752 -18.1083 -163.718 87.635 -63.6756 87.6362 -65.2825 GPRESSURE: 2379000 74.1299 -92.4534 -62.8978 47.0539 -187.156 101.803 -70.9834 84.9272 29.748 PRESSAVG: 2379000 5.73281 -10.3618 -17.884 -10.3619 -28.5592 3.21258 -17.884 3.21258 18.3064 GPRESSAVG: 2379000 5.9028 -10.3292 -17.7533 -9.78858 -28.5347 2.86061 -18.3975 3.24827 18.2708 TIMING: 2379000 CPU: 6261.16, 0.00259965/step Wall: 6261.16, 0.00259965/step, 5.50331 hours remaining, 211.527344 MB of memory in use. ENERGY: 2379000 641.3738 1905.9305 1830.9224 110.3253 -212608.2054 18060.4633 0.0000 0.0000 34738.7822 -155320.4079 300.7363 -190059.1901 -155223.3650 299.8435 -61.9491 -27.7595 562891.0630 -1.5067 -1.4537 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2380000 WRITING COORDINATES TO RESTART FILE AT STEP 2380000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2380000 -252.31 108.796 28.4244 108.796 -180.381 -76.4803 28.4255 -76.4802 -264.127 GPRESSURE: 2380000 -257.962 100.416 86.4352 53.6854 -154.412 -78.627 7.52738 -110.568 -174.798 PRESSAVG: 2380000 4.05174 -19.7243 -6.73602 -19.7242 -40.6941 20.7705 -6.73604 20.7705 27.4542 GPRESSAVG: 2380000 3.68577 -19.8491 -7.05516 -20.0668 -40.5483 20.5762 -6.31203 20.9333 27.6457 TIMING: 2380000 CPU: 6264.02, 0.00285686/step Wall: 6264.02, 0.00285686/step, 6.04703 hours remaining, 211.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380000 704.2233 1838.8540 1851.1010 99.8407 -212609.9435 17986.1642 0.0000 0.0000 34379.0112 -155750.7491 297.6217 -190129.7603 -155661.0114 299.5110 -232.2727 -195.7240 563567.6545 -3.0627 -3.0723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2380000 WRITING VELOCITIES TO RESTART FILE AT STEP 2380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6268.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6268.18 LDB: =============== DONE WITH MIGRATION ================ 6268.18 LDB: ============= START OF LOAD BALANCING ============== 6268.44 LDB: Largest compute 5795 load 0.025495 is 21.2% of average load 0.120209 LDB: Average compute 0.001362 is 1.1% of average load 0.120209 LDB: TIME 6268.44 LOAD: AVG 0.120209 MAX 0.169085 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 6268.44 LOAD: AVG 0.120209 MAX 0.169085 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 6268.44 LOAD: AVG 0.120209 MAX 0.169085 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6268.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6268.45 PRESSURE: 2381000 89.9847 175.235 -31.2156 175.235 -51.5035 -24.9714 -31.2154 -24.9712 -191.568 GPRESSURE: 2381000 93.6555 206.679 33.5513 181.104 -18.8116 -38.5446 -24.3796 -80.3454 -126.018 PRESSAVG: 2381000 -17.1088 7.43151 8.83774 7.43153 2.03967 4.0722 8.83774 4.07228 19.7687 GPRESSAVG: 2381000 -17.0352 7.33323 8.99088 7.48373 1.80837 4.5267 9.05796 3.47702 19.6176 TIMING: 2381000 CPU: 6266.64, 0.00262531/step Wall: 6266.64, 0.00262531/step, 5.55618 hours remaining, 212.097656 MB of memory in use. ENERGY: 2381000 635.0351 1885.3334 1862.8950 102.4852 -212609.5019 18004.2683 0.0000 0.0000 34647.0971 -155472.3878 299.9426 -190119.4849 -155380.8200 299.5130 -51.0288 -17.0580 561304.7063 1.5665 1.4636 PRESSURE: 2382000 66.3975 125.916 117.394 125.917 0.505332 22.7739 117.394 22.775 -104.044 GPRESSURE: 2382000 109.837 86.5808 141.522 269.995 12.7983 -54.8223 101.751 71.3863 -59.694 PRESSAVG: 2382000 8.67317 8.51343 -11.6516 8.51346 -1.43391 -23.4138 -11.6516 -23.4137 2.94863 GPRESSAVG: 2382000 8.74121 8.80885 -11.7013 8.5057 -1.39795 -23.4535 -11.4182 -23.1119 2.77977 TIMING: 2382000 CPU: 6269.25, 0.00260145/step Wall: 6269.25, 0.00260145/step, 5.50495 hours remaining, 212.097656 MB of memory in use. ENERGY: 2382000 611.1326 1871.8801 1817.6489 102.7728 -213012.9183 18243.1414 0.0000 0.0000 34951.6741 -155414.6684 302.5793 -190366.3425 -155318.5595 300.2002 -12.3803 20.9804 561733.6198 3.3960 3.3743 PRESSURE: 2383000 -172.992 37.871 -58.0966 37.8709 38.1787 146.365 -58.0953 146.365 221.457 GPRESSURE: 2383000 -147.788 38.5622 -26.4429 114.647 119.532 204.798 -144.815 66.8909 205.597 PRESSAVG: 2383000 -38.962 34.6907 9.90618 34.6907 -15.9855 3.17804 9.90621 3.17801 46.512 GPRESSAVG: 2383000 -38.9335 34.184 9.76716 34.6983 -15.9006 3.05511 9.7242 3.4483 46.6295 TIMING: 2383000 CPU: 6271.84, 0.00259948/step Wall: 6271.84, 0.00259948/step, 5.50007 hours remaining, 212.097656 MB of memory in use. ENERGY: 2383000 643.3280 1908.2508 1859.3000 106.7999 -212783.1093 18040.0288 0.0000 0.0000 34626.6211 -155598.7806 299.7653 -190225.4017 -155507.8680 299.8010 28.8814 59.1136 562729.6226 -2.8118 -2.7349 PRESSURE: 2384000 -78.4639 -24.2407 2.1783 -24.2412 53.5955 54.6209 2.1795 54.621 -165.062 GPRESSURE: 2384000 -9.75696 -95.7173 -67.3606 -36.417 89.9089 77.5948 -3.21446 10.5255 -157.974 PRESSAVG: 2384000 20.5767 -15.9651 -25.3356 -15.9651 -43.6348 -18.0862 -25.3356 -18.0862 35.4274 GPRESSAVG: 2384000 20.7931 -15.6338 -25.3952 -16.1397 -43.4944 -18.2599 -25.5544 -18.1186 35.3059 TIMING: 2384000 CPU: 6274.44, 0.00259782/step Wall: 6274.44, 0.00259782/step, 5.49584 hours remaining, 212.097656 MB of memory in use. ENERGY: 2384000 629.0481 1790.0419 1855.1489 98.7809 -213152.4865 18299.0284 0.0000 0.0000 34528.8164 -155951.6219 298.9186 -190480.4382 -155855.0014 298.5064 -63.3102 -25.9407 562835.7759 4.1231 4.2015 LDB: ============= START OF LOAD BALANCING ============== 6278.59 LDB: ============== END OF LOAD BALANCING =============== 6278.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6278.59 LDB: ============= START OF LOAD BALANCING ============== 6278.85 LDB: Largest compute 5795 load 0.025257 is 21.0% of average load 0.120071 LDB: Average compute 0.001364 is 1.1% of average load 0.120071 LDB: TIME 6278.85 LOAD: AVG 0.120071 MAX 0.173921 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.875 MB LDB: TIME 6278.85 LOAD: AVG 0.120071 MAX 0.173921 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: TIME 6278.85 LOAD: AVG 0.120071 MAX 0.173921 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: ============== END OF LOAD BALANCING =============== 6278.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6278.86 PRESSURE: 2385000 194.441 -31.3451 44.4848 -31.3459 -30.608 -27.8537 44.4854 -27.8539 50.6661 GPRESSURE: 2385000 176.587 -9.00977 45.9198 -30.1867 39.6542 -27.7844 1.40407 10.7373 102.534 PRESSAVG: 2385000 -8.48491 -3.23419 9.38855 -3.23415 6.58299 -38.3228 9.38854 -38.3228 -0.245277 GPRESSAVG: 2385000 -8.06745 -3.14683 9.39715 -3.18805 6.28116 -38.1743 9.45204 -38.4178 -0.447093 TIMING: 2385000 CPU: 6277.07, 0.00262273/step Wall: 6277.07, 0.00262273/step, 5.54781 hours remaining, 212.292969 MB of memory in use. ENERGY: 2385000 638.5024 1866.2869 1833.8870 107.6826 -212654.3045 18095.7650 0.0000 0.0000 34532.7432 -155579.4375 298.9526 -190112.1807 -155479.1750 298.6878 71.4996 106.2587 562411.3508 -0.7157 -0.7445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2385000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2385000 WRITING COORDINATES TO RESTART FILE AT STEP 2385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2386000 -164.667 -60.9486 -56.5294 -60.9475 -171.304 -17.179 -56.5286 -17.1772 71.3856 GPRESSURE: 2386000 -112.672 -101.561 -43.535 -118.243 -108.04 -48.9288 -20.1489 -37.5344 61.583 PRESSAVG: 2386000 -19.7466 -8.2434 0.877241 -8.2434 -4.19918 5.20567 0.877167 5.20566 13.3799 GPRESSAVG: 2386000 -19.9421 -8.22301 0.624672 -8.62472 -4.2667 5.34981 1.05952 4.90673 13.4411 TIMING: 2386000 CPU: 6279.71, 0.00264256/step Wall: 6279.71, 0.00264256/step, 5.58902 hours remaining, 212.550781 MB of memory in use. ENERGY: 2386000 651.4261 1836.3130 1861.5671 105.6354 -213209.3138 18076.5549 0.0000 0.0000 34820.3023 -155857.5149 301.4420 -190677.8173 -155765.5645 299.3876 -88.1950 -53.0430 561566.4784 -3.5220 -3.5893 PRESSURE: 2387000 -301.242 -3.24245 -129.554 -3.24315 -245.726 199.717 -129.552 199.714 -157.429 GPRESSURE: 2387000 -292.972 -17.2404 -119.092 36.2917 -164.306 154.798 -47.8661 239.52 -139.616 PRESSAVG: 2387000 -6.023 19.2688 0.28421 19.2688 9.48034 -0.604886 0.284218 -0.604914 18.4598 GPRESSAVG: 2387000 -5.80517 19.1972 0.476808 19.6889 9.72789 -0.707338 0.468212 -0.4985 18.1856 TIMING: 2387000 CPU: 6282.32, 0.00260695/step Wall: 6282.32, 0.00260695/step, 5.51296 hours remaining, 212.550781 MB of memory in use. ENERGY: 2387000 638.2682 1878.5304 1862.6755 108.0836 -212963.7428 18039.7964 0.0000 0.0000 34455.5352 -155980.8534 298.2842 -190436.3886 -155884.7942 298.8058 -234.7989 -198.9647 564049.7906 7.3057 7.3695 PRESSURE: 2388000 -112.234 61.2967 -150.196 61.2984 -113.827 -151.264 -150.196 -151.265 32.2361 GPRESSURE: 2388000 -67.2486 75.5744 -106.439 48.8544 -52.9631 -81.3928 -123.847 -197.369 28.7221 PRESSAVG: 2388000 -4.81312 5.0788 -36.2534 5.07884 14.6499 -7.74422 -36.2534 -7.74417 -7.60132 GPRESSAVG: 2388000 -5.0518 5.29847 -36.2305 4.8775 14.7104 -7.58524 -36.9442 -7.66547 -7.48578 TIMING: 2388000 CPU: 6284.91, 0.00259935/step Wall: 6284.91, 0.00259935/step, 5.49619 hours remaining, 212.550781 MB of memory in use. ENERGY: 2388000 625.6682 1902.3317 1881.7100 101.6496 -212925.3407 18129.2490 0.0000 0.0000 34510.9771 -155773.7552 298.7642 -190284.7323 -155676.3369 299.3059 -64.6081 -30.4965 562207.6176 0.7452 0.7243 LDB: ============= START OF LOAD BALANCING ============== 6289.06 LDB: ============== END OF LOAD BALANCING =============== 6289.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6289.06 LDB: ============= START OF LOAD BALANCING ============== 6289.32 LDB: Largest compute 5795 load 0.024211 is 20.1% of average load 0.120216 LDB: Average compute 0.001366 is 1.1% of average load 0.120216 LDB: TIME 6289.33 LOAD: AVG 0.120216 MAX 0.171617 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 6289.33 LOAD: AVG 0.120216 MAX 0.171617 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 6289.33 LOAD: AVG 0.120216 MAX 0.171617 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: ============== END OF LOAD BALANCING =============== 6289.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6289.33 PRESSURE: 2389000 -296 -67.8461 -0.4146 -67.8465 -49.7602 -14.5021 -0.415951 -14.5035 -223.45 GPRESSURE: 2389000 -283.825 -36.5225 -23.8615 0.593064 17.6009 -44.2922 -52.5441 33.2502 -192.404 PRESSAVG: 2389000 -51.0744 -18.1414 -2.63549 -18.1414 23.8845 33.4429 -2.63552 33.4429 48.1586 GPRESSAVG: 2389000 -50.6065 -18.0563 -2.31992 -18.2253 23.6252 32.7794 -2.24384 33.7376 48.4475 TIMING: 2389000 CPU: 6287.54, 0.00262073/step Wall: 6287.54, 0.00262073/step, 5.54066 hours remaining, 211.203125 MB of memory in use. ENERGY: 2389000 612.9841 1879.1075 1844.7373 102.3078 -212810.7843 17930.6763 0.0000 0.0000 34471.9714 -155968.9998 298.4265 -190440.9712 -155877.3412 298.9550 -189.7368 -152.8761 562770.6316 6.9896 7.1554 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2390000 WRITING COORDINATES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2390000 20.4858 63.248 -49.517 63.2486 271.466 -131.764 -49.5174 -131.766 -71.407 GPRESSURE: 2390000 58.1519 75.265 -56.1759 -79.862 241.151 -113.895 -35.7241 -181.33 7.7223 PRESSAVG: 2390000 18.0093 12.9372 -19.6924 12.9372 -6.30069 -5.29398 -19.6924 -5.29399 3.43289 GPRESSAVG: 2390000 17.7734 12.5529 -19.1957 13.0511 -6.06802 -4.49047 -19.9897 -5.49966 3.44703 TIMING: 2390000 CPU: 6290.14, 0.0026067/step Wall: 6290.14, 0.0026067/step, 5.51028 hours remaining, 211.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390000 624.7746 1882.2778 1844.1837 101.8747 -212833.0351 18297.9097 0.0000 0.0000 34604.1545 -155477.8600 299.5708 -190082.0145 -155377.6695 299.6609 73.5149 102.3418 562763.4115 5.0472 5.0508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2390000 WRITING VELOCITIES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2391000 -144.139 -49.735 98.4026 -49.7337 33.4925 -100.893 98.4019 -100.892 -58.9841 GPRESSURE: 2391000 -74.4008 -6.35806 74.3806 -38.2636 45.2 -113.614 92.1392 -62.4772 -30.4213 PRESSAVG: 2391000 9.1296 -17.3779 -15.9666 -17.3779 -29.5877 -5.33259 -15.9667 -5.33258 3.26883 GPRESSAVG: 2391000 9.04762 -17.2497 -16.7583 -16.9148 -29.5468 -5.68474 -16.0674 -5.34785 3.30937 TIMING: 2391000 CPU: 6292.75, 0.00261315/step Wall: 6292.75, 0.00261315/step, 5.52318 hours remaining, 211.328125 MB of memory in use. ENERGY: 2391000 626.0035 1930.3624 1864.1674 105.7887 -212348.7729 18012.3699 0.0000 0.0000 34697.8222 -155112.2589 300.3817 -189810.0810 -155019.6292 300.6186 -56.5434 -19.8740 563013.9144 -5.7298 -5.7299 PRESSURE: 2392000 -110.916 -170.599 -54.9445 -170.6 -40.4298 31.9558 -54.9455 31.9558 -288.228 GPRESSURE: 2392000 -95.1675 -203.868 -77.5137 -165.504 -41.97 8.45328 -48.7438 3.73805 -222.274 PRESSAVG: 2392000 -19.7716 18.5863 13.2779 18.5863 -7.87705 -5.23444 13.2779 -5.23447 27.4298 GPRESSAVG: 2392000 -19.6141 19.0276 13.1862 18.2888 -7.93816 -5.0487 13.6096 -6.17756 27.3866 TIMING: 2392000 CPU: 6295.36, 0.00260657/step Wall: 6295.36, 0.00260657/step, 5.50854 hours remaining, 211.328125 MB of memory in use. ENERGY: 2392000 619.9430 1908.5102 1885.0933 97.4232 -212109.5002 17651.8103 0.0000 0.0000 34654.9837 -155291.7365 300.0109 -189946.7201 -155195.9398 300.9385 -146.5244 -119.8038 561569.4947 -0.0730 -0.0552 LDB: ============= START OF LOAD BALANCING ============== 6299.51 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6299.51 LDB: =============== DONE WITH MIGRATION ================ 6299.51 LDB: ============= START OF LOAD BALANCING ============== 6299.77 LDB: Largest compute 5795 load 0.024762 is 20.6% of average load 0.120232 LDB: Average compute 0.001363 is 1.1% of average load 0.120232 LDB: TIME 6299.77 LOAD: AVG 0.120232 MAX 0.1677 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 6299.77 LOAD: AVG 0.120232 MAX 0.1677 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 6299.77 LOAD: AVG 0.120232 MAX 0.1677 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6299.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6299.78 PRESSURE: 2393000 64.1642 140.906 -59.3244 140.906 37.4777 3.62537 -59.3236 3.62526 -60.3193 GPRESSURE: 2393000 29.7871 92.7131 -35.0825 124.37 84.9892 26.918 -19.3235 13.351 19.4099 PRESSAVG: 2393000 40.7306 9.32165 8.73194 9.32163 -31.3568 33.4645 8.73196 33.4645 11.0014 GPRESSAVG: 2393000 40.7346 8.97047 8.31501 8.84729 -31.4261 33.3614 8.9479 34.029 11.1622 TIMING: 2393000 CPU: 6297.98, 0.00261482/step Wall: 6297.98, 0.00261482/step, 5.52527 hours remaining, 211.769531 MB of memory in use. ENERGY: 2393000 631.0588 1917.1033 1872.8205 102.2059 -212980.8528 18351.7829 0.0000 0.0000 34564.6574 -155541.2240 299.2289 -190105.8814 -155454.8701 300.7272 13.7742 44.7287 564133.5223 6.7917 6.8235 PRESSURE: 2394000 56.9345 -47.7419 199.129 -47.7406 -170.303 -88.174 199.128 -88.1737 -48.7295 GPRESSURE: 2394000 47.1786 -51.1773 218.435 -33.9881 -134.907 -113.941 203.076 -22.8084 39.0069 PRESSAVG: 2394000 -31.6568 29.4129 -12.7201 29.4129 18.842 -21.7988 -12.7201 -21.7988 10.2915 GPRESSAVG: 2394000 -31.77 29.2765 -12.3526 29.5687 18.976 -21.7794 -12.7924 -21.7411 10.1919 TIMING: 2394000 CPU: 6300.57, 0.00259828/step Wall: 6300.57, 0.00259828/step, 5.48959 hours remaining, 211.972656 MB of memory in use. ENERGY: 2394000 653.3654 1893.6565 1877.3394 109.6222 -212600.4061 18080.2536 0.0000 0.0000 34406.7755 -155579.3936 297.8621 -189986.1691 -155480.2410 299.5402 -54.0328 -16.2405 564281.4497 -0.8411 -0.8674 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2395000 WRITING COORDINATES TO RESTART FILE AT STEP 2395000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2395000 -22.4221 -73.4294 17.1651 -73.4289 -150.964 115.461 17.1665 115.461 -25.9753 GPRESSURE: 2395000 80.5869 -169.887 -160.196 29.5776 -133.379 165.124 20.6293 183.869 -40.7749 PRESSAVG: 2395000 4.25435 -44.1113 -39.7608 -44.1113 -4.10245 11.525 -39.7608 11.525 7.61619 GPRESSAVG: 2395000 4.47209 -44.069 -39.4564 -43.5898 -4.26858 11.7248 -39.7258 11.1563 7.8588 TIMING: 2395000 CPU: 6303.27, 0.00269074/step Wall: 6303.27, 0.00269074/step, 5.68419 hours remaining, 211.972656 MB of memory in use. ENERGY: 2395000 618.5223 1883.6785 1852.4712 112.3877 -212945.8851 18191.7440 0.0000 0.0000 34555.5818 -155731.4996 299.1503 -190287.0814 -155638.2871 299.5747 -66.4537 -31.1890 563378.2770 2.5894 2.6874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2395000 WRITING VELOCITIES TO RESTART FILE AT STEP 2395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2396000 190.099 -10.4295 -16.5129 -10.4292 -239.8 188.772 -16.5128 188.772 -189.703 GPRESSURE: 2396000 199.8 -60.7053 -35.0814 -62.35 -212.651 176.177 -4.98391 237.783 -127.454 PRESSAVG: 2396000 -21.5301 -37.377 15.2336 -37.377 20.8021 5.55599 15.2335 5.55602 -13.4367 GPRESSAVG: 2396000 -21.6375 -37.0599 15.1344 -37.7599 21.0077 4.93589 14.8923 6.09494 -13.5869 TIMING: 2396000 CPU: 6305.91, 0.00264144/step Wall: 6305.91, 0.00264144/step, 5.57931 hours remaining, 211.972656 MB of memory in use. ENERGY: 2396000 661.2524 1885.3595 1830.7917 97.2531 -212800.2775 18015.2110 0.0000 0.0000 34795.0726 -155515.3372 301.2236 -190310.4098 -155410.2928 300.1887 -79.8016 -46.7683 562598.8682 -4.7216 -4.7389 LDB: ============= START OF LOAD BALANCING ============== 6310.05 LDB: ============== END OF LOAD BALANCING =============== 6310.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6310.05 LDB: ============= START OF LOAD BALANCING ============== 6310.31 LDB: Largest compute 5796 load 0.024437 is 20.3% of average load 0.120114 LDB: Average compute 0.001364 is 1.1% of average load 0.120114 LDB: TIME 6310.32 LOAD: AVG 0.120114 MAX 0.171593 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.445 MB LDB: TIME 6310.32 LOAD: AVG 0.120114 MAX 0.171593 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: TIME 6310.32 LOAD: AVG 0.120114 MAX 0.171593 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: ============== END OF LOAD BALANCING =============== 6310.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6310.32 PRESSURE: 2397000 -235.118 -17.6589 83.3333 -17.659 -13.3682 163.168 83.3339 163.168 140.782 GPRESSURE: 2397000 -219.839 -69.0852 52.8209 -92.514 58.1816 183.992 87.2534 65.2791 160.984 PRESSAVG: 2397000 1.94595 -29.6223 -21.4999 -29.6223 -2.64711 36.789 -21.4999 36.789 -8.40015 GPRESSAVG: 2397000 1.89563 -29.9617 -21.1025 -29.8339 -2.60469 37.608 -21.8661 36.6423 -8.52121 TIMING: 2397000 CPU: 6308.52, 0.00261592/step Wall: 6308.52, 0.00261592/step, 5.52467 hours remaining, 211.960938 MB of memory in use. ENERGY: 2397000 608.7743 1868.5325 1844.3587 100.6124 -212869.5034 18034.2827 0.0000 0.0000 34516.6767 -155896.2662 298.8135 -190412.9429 -155806.7900 299.3550 -35.9013 -0.2245 561043.0058 -3.0338 -3.0768 PRESSURE: 2398000 20.9919 -32.7993 2.60466 -32.8014 121.843 121.439 2.60409 121.44 240.618 GPRESSURE: 2398000 61.462 -125.885 -49.4884 -14.9009 147.379 159.16 24.4588 160.698 267.89 PRESSAVG: 2398000 -9.2139 16.5258 37.4366 16.5258 10.2902 17.2591 37.4366 17.2592 -2.45088 GPRESSAVG: 2398000 -9.11686 16.6832 37.203 16.6933 10.2121 16.489 37.6125 17.3561 -2.40016 TIMING: 2398000 CPU: 6311.13, 0.00260697/step Wall: 6311.13, 0.00260697/step, 5.50505 hours remaining, 211.960938 MB of memory in use. ENERGY: 2398000 633.3667 1894.8573 1870.9215 109.4876 -213107.6037 18250.0035 0.0000 0.0000 34459.0384 -155889.9286 298.3145 -190348.9670 -155792.7217 298.9675 127.8176 158.9104 559848.6230 -0.4582 -0.4350 PRESSURE: 2399000 146.953 -35.4757 -60.348 -35.475 59.9784 121.879 -60.348 121.88 97.3998 GPRESSURE: 2399000 163.757 -52.7312 -115.277 -56.3831 80.7827 101.013 -1.1532 121.872 152.797 PRESSAVG: 2399000 30.046 -9.67218 4.49794 -9.67218 -21.5427 7.44662 4.49794 7.44668 -22.4901 GPRESSAVG: 2399000 29.9933 -9.98086 4.63368 -9.69185 -21.5194 8.18545 4.25887 7.2355 -22.4887 TIMING: 2399000 CPU: 6313.74, 0.00260586/step Wall: 6313.74, 0.00260586/step, 5.50199 hours remaining, 211.960938 MB of memory in use. ENERGY: 2399000 623.0510 1920.1552 1866.8003 112.0914 -213230.2084 18259.9128 0.0000 0.0000 34686.4064 -155761.7911 300.2829 -190448.1975 -155667.0835 299.2689 101.4439 132.4456 561158.3324 -4.6623 -4.6716 PRESSURE: 2400000 236.259 88.3568 -35.0445 88.3568 29.1877 -42.9222 -35.0448 -42.9225 63.6299 GPRESSURE: 2400000 276.225 119.363 21.0991 137.314 73.4291 18.1391 -44.3333 -129.963 67.154 PRESSAVG: 2400000 30.2819 -7.18445 -4.77114 -7.18443 19.6643 -9.66344 -4.77117 -9.66341 -40.3821 GPRESSAVG: 2400000 30.2735 -6.77253 -4.79226 -7.13984 19.738 -9.85734 -4.44481 -9.62421 -40.1922 TIMING: 2400000 CPU: 6316.34, 0.00260784/step Wall: 6316.34, 0.00260784/step, 5.50545 hours remaining, 211.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400000 633.1269 1918.3605 1854.7165 118.5624 -213006.2123 18225.2797 0.0000 0.0000 34771.2085 -155484.9577 301.0170 -190256.1663 -155388.5241 299.4030 109.6921 138.9362 562017.2518 3.1880 3.2731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2400000 WRITING COORDINATES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6320.73 LDB: ============== END OF LOAD BALANCING =============== 6320.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6320.73 LDB: ============= START OF LOAD BALANCING ============== 6321 LDB: Largest compute 5796 load 0.024573 is 20.4% of average load 0.120167 LDB: Average compute 0.001367 is 1.1% of average load 0.120167 LDB: TIME 6321 LOAD: AVG 0.120167 MAX 0.169651 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 6321 LOAD: AVG 0.120167 MAX 0.169651 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 6321 LOAD: AVG 0.120167 MAX 0.169651 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 6321 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6321.01 PRESSURE: 2401000 -169.652 3.38729 -47.1191 3.38817 102.816 96.7996 -47.1197 96.8003 40.1701 GPRESSURE: 2401000 -154.238 20.3193 -33.9737 7.40869 161.872 89.5148 -83.3898 99.9309 66.6686 PRESSAVG: 2401000 8.86191 -4.69942 -30.52 -4.69946 -16.4164 27.4154 -30.52 27.4155 -2.50751 GPRESSAVG: 2401000 9.05357 -4.80489 -30.5804 -4.70243 -16.3348 27.2757 -30.8972 27.6342 -2.65164 TIMING: 2401000 CPU: 6319.21, 0.0028652/step Wall: 6319.21, 0.0028652/step, 6.04796 hours remaining, 211.269531 MB of memory in use. ENERGY: 2401000 661.2350 1886.2532 1871.9320 122.0103 -212986.4753 18210.4762 0.0000 0.0000 34631.4733 -155603.0952 299.8073 -190234.5686 -155502.4200 299.4802 -8.8887 24.7673 563069.9683 -3.3540 -3.3110 PRESSURE: 2402000 -96.081 85.7628 -32.0972 85.7642 34.7777 102.938 -32.0971 102.939 38.607 GPRESSURE: 2402000 -54.9178 58.0773 -130.694 97.093 82.7077 193.619 44.5691 13.9303 55.7274 PRESSAVG: 2402000 8.07738 -20.4588 -9.11422 -20.4587 9.91376 11.0797 -9.11421 11.0797 -8.47483 GPRESSAVG: 2402000 8.03153 -20.4286 -8.92611 -20.2585 10.0042 11.0913 -8.89036 11.2813 -8.46751 TIMING: 2402000 CPU: 6321.81, 0.00260247/step Wall: 6321.81, 0.00260247/step, 5.49265 hours remaining, 211.269531 MB of memory in use. ENERGY: 2402000 635.1921 1861.6996 1863.8226 111.6733 -212712.5638 18118.6532 0.0000 0.0000 34664.5068 -155457.0162 300.0933 -190121.5230 -155359.0939 299.8310 -7.5654 27.8391 562132.7738 3.1721 3.1894 PRESSURE: 2403000 -283.373 157.996 37.4956 157.995 332.492 -24.8498 37.4952 -24.8497 -115.822 GPRESSURE: 2403000 -276.337 126.704 81.0246 103.883 336.452 -52.6845 25.2742 -0.226488 -36.2608 PRESSAVG: 2403000 27.8673 18.6436 -8.04699 18.6436 -9.18408 -19.6117 -8.04699 -19.6117 -37.3384 GPRESSAVG: 2403000 27.8325 18.4828 -8.41164 18.2757 -9.40042 -19.4612 -7.42448 -20.0083 -37.2883 TIMING: 2403000 CPU: 6324.41, 0.00260119/step Wall: 6324.41, 0.00260119/step, 5.48924 hours remaining, 211.269531 MB of memory in use. ENERGY: 2403000 627.7771 1902.5018 1847.1333 102.7698 -212474.4816 17879.6007 0.0000 0.0000 34734.5740 -155380.1249 300.6999 -190114.6989 -155284.1418 300.2796 -22.2343 7.9514 562452.1064 -6.2184 -6.2854 PRESSURE: 2404000 9.67449 177.285 25.4183 177.285 -3.80329 -188.082 25.4187 -188.084 153.831 GPRESSURE: 2404000 7.79403 227.573 -12.4736 115.734 43.5825 -150.404 20.4158 -204.663 212.491 PRESSAVG: 2404000 2.28045 25.9691 11.9601 25.9692 4.43993 -34.4926 11.9602 -34.4927 7.08782 GPRESSAVG: 2404000 1.92345 26.2281 12.5206 25.7152 4.80448 -34.9586 11.1481 -33.958 7.34427 TIMING: 2404000 CPU: 6327.02, 0.00260479/step Wall: 6327.02, 0.00260479/step, 5.4961 hours remaining, 211.269531 MB of memory in use. ENERGY: 2404000 649.0571 1812.1026 1868.8465 101.6894 -213486.3466 18275.8670 0.0000 0.0000 34757.3839 -156021.4001 300.8973 -190778.7840 -155921.4033 299.7304 53.2342 87.9560 560166.7507 4.6027 4.6907 LDB: ============= START OF LOAD BALANCING ============== 6331.16 LDB: ============== END OF LOAD BALANCING =============== 6331.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6331.16 LDB: ============= START OF LOAD BALANCING ============== 6331.42 LDB: Largest compute 5796 load 0.023681 is 19.7% of average load 0.120222 LDB: Average compute 0.001370 is 1.1% of average load 0.120222 LDB: TIME 6331.43 LOAD: AVG 0.120222 MAX 0.170749 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 6331.43 LOAD: AVG 0.120222 MAX 0.170749 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 6331.43 LOAD: AVG 0.120222 MAX 0.170749 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 6331.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6331.43 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2405000 WRITING COORDINATES TO RESTART FILE AT STEP 2405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2405000 -100.781 -22.0473 -21.3718 -22.0482 -59.3572 86.0796 -21.3707 86.0794 -203.949 GPRESSURE: 2405000 -73.5035 27.7968 9.16404 -37.7438 -27.4765 73.3398 95.8157 203.443 -168.212 PRESSAVG: 2405000 -18.9005 13.518 16.8629 13.518 14.8694 2.16064 16.8629 2.16066 8.90711 GPRESSAVG: 2405000 -18.6195 13.343 16.812 13.6057 14.435 2.4925 17.0999 1.14596 8.66181 TIMING: 2405000 CPU: 6329.65, 0.00263664/step Wall: 6329.65, 0.00263664/step, 5.56257 hours remaining, 212.234375 MB of memory in use. ENERGY: 2405000 652.3164 1909.7528 1859.0303 125.0386 -212634.1869 17883.7277 0.0000 0.0000 34333.2117 -155871.1094 297.2253 -190204.3211 -155775.9919 298.6862 -121.3622 -89.7308 562175.5774 1.6253 1.4924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2405000 PRESSURE: 2406000 -154.045 -14.0608 -3.47589 -14.0598 -54.4173 -146.273 -3.47674 -146.272 -1.35063 GPRESSURE: 2406000 -97.0309 -112.341 59.0862 67.2513 -48.4248 -146.337 -7.28197 -183.297 26.5573 PRESSAVG: 2406000 -3.87766 -30.0902 13.2343 -30.0902 22.7002 22.6626 13.2344 22.6626 -10.4541 GPRESSAVG: 2406000 -3.91911 -30.1441 13.269 -29.6531 22.7532 22.324 12.9903 22.8121 -10.6539 TIMING: 2406000 CPU: 6332.25, 0.00259848/step Wall: 6332.25, 0.00259848/step, 5.48136 hours remaining, 212.234375 MB of memory in use. ENERGY: 2406000 684.5127 1952.1213 1871.9947 105.9398 -212825.1984 18185.3814 0.0000 0.0000 34484.3456 -155540.9029 298.5336 -190025.2485 -155453.0164 298.9599 -69.9376 -39.6328 562445.5116 2.7895 2.7267 PRESSURE: 2407000 -158.343 113.662 6.5275 113.663 -22.3787 -62.7687 6.52698 -62.7704 20.2165 GPRESSURE: 2407000 -145.968 87.9682 -29.9468 64.6777 9.70921 -101.756 74.1016 -23.6393 73.0077 PRESSAVG: 2407000 5.04832 0.433233 12.4089 0.433239 -20.454 23.5371 12.4089 23.5371 31.8262 GPRESSAVG: 2407000 4.82497 0.826031 11.9348 0.415843 -20.3661 24.0173 12.6115 23.7386 31.9991 TIMING: 2407000 CPU: 6334.85, 0.00260246/step Wall: 6334.85, 0.00260246/step, 5.48902 hours remaining, 212.234375 MB of memory in use. ENERGY: 2407000 637.7735 1901.7904 1875.0514 106.4527 -212637.9097 18105.5146 0.0000 0.0000 34492.9616 -155518.3655 298.6082 -190011.3271 -155420.4269 299.1262 -53.5018 -21.0838 563797.5815 5.4735 5.4860 PRESSURE: 2408000 -138.707 -95.9765 125.229 -95.976 -319.743 -75.0369 125.229 -75.0372 -162.84 GPRESSURE: 2408000 -200.931 -89.393 133.557 -194.559 -223.517 -35.8189 161.708 -22.4018 -103.793 PRESSAVG: 2408000 -28.7342 -34.7083 -1.54731 -34.7084 43.1321 12.975 -1.54735 12.975 -4.65393 GPRESSAVG: 2408000 -28.7727 -34.4668 -0.933198 -35.1314 42.9774 12.6031 -1.71882 12.7151 -4.68776 TIMING: 2408000 CPU: 6337.46, 0.00260127/step Wall: 6337.46, 0.00260127/step, 5.48578 hours remaining, 212.234375 MB of memory in use. ENERGY: 2408000 673.9282 1904.8549 1847.3233 101.4902 -212982.9267 18096.3406 0.0000 0.0000 34722.4778 -155636.5117 300.5952 -190358.9895 -155540.0678 299.5362 -207.0966 -176.0804 563132.4135 3.2480 3.1723 LDB: ============= START OF LOAD BALANCING ============== 6341.6 LDB: ============== END OF LOAD BALANCING =============== 6341.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6341.6 LDB: ============= START OF LOAD BALANCING ============== 6341.87 LDB: Largest compute 5795 load 0.023739 is 19.8% of average load 0.120157 LDB: Average compute 0.001365 is 1.1% of average load 0.120157 LDB: TIME 6341.87 LOAD: AVG 0.120157 MAX 0.172646 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.641 MB LDB: TIME 6341.87 LOAD: AVG 0.120157 MAX 0.172646 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: TIME 6341.87 LOAD: AVG 0.120157 MAX 0.172646 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: ============== END OF LOAD BALANCING =============== 6341.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6341.88 PRESSURE: 2409000 243.462 10.1195 -41.913 10.1197 267.523 115.675 -41.9117 115.673 68.7586 GPRESSURE: 2409000 270.566 -25.1124 -28.336 81.6495 348.56 166.84 -165.673 31.356 55.3173 PRESSAVG: 2409000 9.41966 -6.84246 -16.2313 -6.84242 15.3738 25.039 -16.2313 25.039 -20.8626 GPRESSAVG: 2409000 9.58468 -6.77122 -16.859 -6.78585 15.3297 25.3231 -15.8369 25.0012 -21.0291 TIMING: 2409000 CPU: 6340.08, 0.00262219/step Wall: 6340.08, 0.00262219/step, 5.52918 hours remaining, 210.613281 MB of memory in use. ENERGY: 2409000 623.7601 1895.3769 1860.5326 107.9323 -213299.5626 18466.0610 0.0000 0.0000 34466.5947 -155879.3050 298.3800 -190345.8997 -155782.6285 299.1503 193.2482 224.8145 561460.7091 1.3103 1.2951 PRESSURE: 2410000 -258.092 -111.518 79.6168 -111.518 -203.554 -58.4452 79.6159 -58.446 -96.3356 GPRESSURE: 2410000 -198.633 -102.5 160.523 -114.777 -154.149 -141.785 -13.0056 77.4677 -101.867 PRESSAVG: 2410000 31.8782 22.4258 8.1226 22.4258 -3.43607 -12.7571 8.1226 -12.7571 -34.8057 GPRESSAVG: 2410000 31.7653 22.2056 7.89075 22.512 -3.57569 -12.7019 7.99177 -12.7284 -34.7674 TIMING: 2410000 CPU: 6342.68, 0.00260167/step Wall: 6342.68, 0.00260167/step, 5.48519 hours remaining, 210.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410000 674.5054 1840.0474 1880.7218 101.1581 -213097.9913 18053.5114 0.0000 0.0000 34687.1114 -155860.9357 300.2890 -190548.0470 -155762.6691 298.8178 -185.9941 -151.5498 561721.1009 -2.1212 -2.1926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2410000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2410000 WRITING COORDINATES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2411000 94.923 -164.121 107.535 -164.121 -66.1598 -188.673 107.535 -188.672 -272.093 GPRESSURE: 2411000 172.406 -210.511 132.612 -70.3928 -62.8601 -181.938 125.126 -168.88 -243.923 PRESSAVG: 2411000 19.4519 31.0658 25.1217 31.0659 5.8839 -3.33197 25.1217 -3.33197 -12.7858 GPRESSAVG: 2411000 19.2681 31.0499 25.4121 31.0458 6.01211 -3.25559 24.7806 -3.53498 -12.8681 TIMING: 2411000 CPU: 6345.39, 0.00271363/step Wall: 6345.39, 0.00271363/step, 5.72047 hours remaining, 210.613281 MB of memory in use. ENERGY: 2411000 619.6182 1945.8149 1859.0315 115.9634 -212620.1217 17955.3567 0.0000 0.0000 34246.4318 -155877.9052 296.4740 -190124.3370 -155784.7612 298.4227 -81.1098 -44.7926 563911.2723 4.1833 4.1373 PRESSURE: 2412000 -122.147 115.409 -6.5849 115.408 59.2423 -117.366 -6.58446 -117.366 -129.188 GPRESSURE: 2412000 -46.4961 127.616 -58.9639 186.128 76.51 -45.9388 70.8527 -141.332 -120.404 PRESSAVG: 2412000 -3.35837 0.539983 25.4682 0.540017 31.0686 -11.6226 25.4681 -11.6226 -32.157 GPRESSAVG: 2412000 -3.2096 0.584671 25.3447 0.634245 30.9517 -11.7788 25.7424 -11.9807 -32.1813 TIMING: 2412000 CPU: 6348, 0.00260409/step Wall: 6348, 0.00260409/step, 5.48884 hours remaining, 210.613281 MB of memory in use. ENERGY: 2412000 685.0068 1832.6121 1859.0948 117.8233 -213234.0509 18267.7186 0.0000 0.0000 34642.9373 -155828.8580 299.9066 -190471.7953 -155732.1509 298.7591 -64.0309 -30.1301 562894.6509 -1.4822 -1.4797 LDB: ============= START OF LOAD BALANCING ============== 6352.14 LDB: ============== END OF LOAD BALANCING =============== 6352.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6352.14 LDB: ============= START OF LOAD BALANCING ============== 6352.4 LDB: Largest compute 5796 load 0.025565 is 21.3% of average load 0.120214 LDB: Average compute 0.001369 is 1.1% of average load 0.120214 LDB: TIME 6352.41 LOAD: AVG 0.120214 MAX 0.171818 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.605 MB LDB: TIME 6352.41 LOAD: AVG 0.120214 MAX 0.171818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.605 MB LDB: TIME 6352.41 LOAD: AVG 0.120214 MAX 0.171818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6352.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6352.41 PRESSURE: 2413000 -46.1256 -2.6432 -89.1394 -2.6433 88.797 96.1328 -89.1395 96.1326 -189.216 GPRESSURE: 2413000 -72.3668 69.6476 -37.7799 -41.6711 131.436 129.363 -136.483 134.404 -122.338 PRESSAVG: 2413000 -8.39494 6.90111 13.63 6.90111 28.1135 0.271236 13.63 0.27124 -14.1418 GPRESSAVG: 2413000 -8.67757 6.66233 13.5108 6.47957 28.1344 -0.0783483 13.5987 1.13084 -13.9777 TIMING: 2413000 CPU: 6350.61, 0.00261306/step Wall: 6350.61, 0.00261306/step, 5.50703 hours remaining, 212.156250 MB of memory in use. ENERGY: 2413000 614.0377 1829.6369 1874.3830 109.4864 -213259.7751 18169.6457 0.0000 0.0000 34703.6153 -155958.9701 300.4319 -190662.5854 -155861.3589 298.6277 -48.8482 -21.0895 561490.9041 1.8589 1.8264 PRESSURE: 2414000 -183.741 36.2749 25.5319 36.275 -89.8351 -14.9221 25.5322 -14.9219 -13.2447 GPRESSURE: 2414000 -145.503 -23.636 -13.3527 129.66 -29.7595 80.6056 -42.7717 -106.381 -15.7358 PRESSAVG: 2414000 12.3475 10.5533 8.63826 10.5533 8.62803 7.81694 8.63826 7.81699 -24.1819 GPRESSAVG: 2414000 12.6697 10.6213 9.27344 10.7764 8.69212 8.09536 8.32114 7.64106 -24.2955 TIMING: 2414000 CPU: 6353.21, 0.00260111/step Wall: 6353.21, 0.00260111/step, 5.48111 hours remaining, 212.355469 MB of memory in use. ENERGY: 2414000 614.2786 1875.8119 1858.0114 114.3729 -212846.2071 17977.7561 0.0000 0.0000 34451.8520 -155954.1241 298.2523 -190405.9761 -155858.0733 298.2894 -95.6071 -63.6659 561633.3039 -1.0688 -0.9779 PRESSURE: 2415000 147.045 36.3008 -15.7527 36.301 53.3281 57.4478 -15.7518 57.4478 190.615 GPRESSURE: 2415000 197.753 6.14905 -86.4059 -3.38592 96.8384 -1.05085 -10.3549 -37.4429 206.847 PRESSAVG: 2415000 -4.60431 -2.19231 18.4349 -2.19229 -1.14548 -20.7025 18.4348 -20.7026 -0.399354 GPRESSAVG: 2415000 -4.72483 -2.41856 17.9543 -1.54798 -1.36797 -21.1841 18.4562 -20.819 -0.144123 TIMING: 2415000 CPU: 6355.81, 0.00260304/step Wall: 6355.81, 0.00260304/step, 5.48446 hours remaining, 212.355469 MB of memory in use. ENERGY: 2415000 609.6640 1808.0305 1871.0673 109.7130 -213328.3777 18436.3689 0.0000 0.0000 34498.4124 -155995.1217 298.6554 -190493.5341 -155897.1204 298.4162 130.3293 167.1459 562784.6843 -2.0497 -2.0790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2415000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2415000 WRITING COORDINATES TO RESTART FILE AT STEP 2415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2416000 111.177 8.47256 70.2549 8.47364 -206.82 37.3109 70.2565 37.3106 18.3093 GPRESSURE: 2416000 133.956 -38.8649 153.591 -11.6451 -157.986 121.759 16.892 -27.2213 42.725 PRESSAVG: 2416000 -9.21005 -18.9178 -10.1169 -18.9178 14.0796 -9.37511 -10.117 -9.37503 9.09207 GPRESSAVG: 2416000 -9.02796 -18.7112 -9.97453 -19.3548 13.9226 -8.72038 -10.367 -9.58665 9.02704 TIMING: 2416000 CPU: 6358.45, 0.00263651/step Wall: 6358.45, 0.00263651/step, 5.55425 hours remaining, 212.355469 MB of memory in use. ENERGY: 2416000 644.9017 1920.3169 1862.9267 97.1297 -212984.8163 18080.9934 0.0000 0.0000 34563.9896 -155814.5583 299.2231 -190378.5479 -155718.9233 298.3747 -25.7781 6.2319 560536.9636 4.6539 4.6406 LDB: ============= START OF LOAD BALANCING ============== 6362.6 LDB: ============== END OF LOAD BALANCING =============== 6362.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6362.6 LDB: ============= START OF LOAD BALANCING ============== 6362.86 LDB: Largest compute 5796 load 0.023979 is 20.0% of average load 0.120193 LDB: Average compute 0.001367 is 1.1% of average load 0.120193 LDB: TIME 6362.86 LOAD: AVG 0.120193 MAX 0.176183 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 6362.86 LOAD: AVG 0.120193 MAX 0.176183 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 6362.86 LOAD: AVG 0.120193 MAX 0.176183 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6362.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6362.87 PRESSURE: 2417000 -293.703 -218.418 -61.6475 -218.419 94.9249 8.23192 -61.6474 8.23218 -46.2075 GPRESSURE: 2417000 -263.576 -185.351 -59.2991 -271.518 128.258 -9.24537 -64.6477 -39.0658 -5.77847 PRESSAVG: 2417000 34.6466 12.8437 1.12158 12.8437 17.7227 -41.766 1.12161 -41.7659 -44.2388 GPRESSAVG: 2417000 34.3803 12.726 1.17739 12.8502 17.8382 -42.2408 1.49431 -41.6136 -44.1041 TIMING: 2417000 CPU: 6361.07, 0.0026174/step Wall: 6361.07, 0.0026174/step, 5.51327 hours remaining, 211.968750 MB of memory in use. ENERGY: 2417000 617.7590 1870.3943 1889.3064 102.6480 -212588.6681 17878.1281 0.0000 0.0000 34453.6659 -155776.7663 298.2680 -190230.4322 -155683.2818 298.7839 -81.6618 -47.0323 563114.5291 2.7102 2.7048 PRESSURE: 2418000 17.6238 -23.0741 -53.628 -23.0736 -161.577 94.2617 -53.6287 94.2609 -0.125849 GPRESSURE: 2418000 23.3003 -60.9367 -111.652 47.0106 -124.063 181.277 14.2757 98.028 47.485 PRESSAVG: 2418000 36.8765 -23.4219 -8.25526 -23.4218 -37.2746 22.4053 -8.25527 22.4053 15.397 GPRESSAVG: 2418000 36.9198 -23.3902 -8.16873 -23.3787 -37.3923 22.331 -7.98996 22.5946 15.5741 TIMING: 2418000 CPU: 6363.67, 0.00259675/step Wall: 6363.67, 0.00259675/step, 5.46905 hours remaining, 212.171875 MB of memory in use. ENERGY: 2418000 639.1411 1863.0682 1861.2544 109.4270 -212692.2798 18112.0212 0.0000 0.0000 34623.4729 -155483.8950 299.7381 -190107.3679 -155390.9428 299.2895 -48.0265 -17.7591 563461.7789 4.9996 5.0339 PRESSURE: 2419000 209.747 21.7142 50.3271 21.7143 -57.1876 13.7681 50.327 13.7675 61.0848 GPRESSURE: 2419000 200.582 -28.7757 46.6488 85.888 7.4952 28.5109 36.4276 2.76474 95.1581 PRESSAVG: 2419000 3.25951 14.6267 -16.0064 14.6267 -2.4146 26.9886 -16.0064 26.9886 -1.86107 GPRESSAVG: 2419000 3.19072 13.9964 -16.2296 14.6098 -2.34461 27.1462 -16.1995 27.106 -1.78323 TIMING: 2419000 CPU: 6366.27, 0.00260161/step Wall: 6366.27, 0.00260161/step, 5.47855 hours remaining, 212.171875 MB of memory in use. ENERGY: 2419000 627.4350 1915.0882 1858.0158 110.9278 -213276.4341 18343.4801 0.0000 0.0000 34565.9351 -155855.5521 299.2400 -190421.4871 -155762.1411 299.2866 71.2148 101.0783 562311.6604 -0.3387 -0.3124 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2420000 WRITING COORDINATES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2420000 -41.5006 129.792 -53.2395 129.791 93.3236 72.2418 -53.2395 72.2416 212.795 GPRESSURE: 2420000 -38.0316 70.9564 -23.6553 53.4727 121.277 72.5938 -51.9844 100.986 258.982 PRESSAVG: 2420000 -9.65772 -46.5599 -15.2609 -46.5599 38.9995 -4.69811 -15.2609 -4.69812 -29.1447 GPRESSAVG: 2420000 -9.67297 -46.0191 -15.1559 -46.6739 39.184 -4.64587 -15.2527 -4.77855 -29.2884 TIMING: 2420000 CPU: 6368.89, 0.00262443/step Wall: 6368.89, 0.00262443/step, 5.52589 hours remaining, 212.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420000 658.2457 1909.8473 1869.5023 106.7749 -213621.4139 18422.4989 0.0000 0.0000 34320.4416 -156334.1033 297.1147 -190654.5449 -156232.9174 297.5363 88.2061 114.0757 562590.0827 0.0657 0.0742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2420000 LDB: ============= START OF LOAD BALANCING ============== 6373.04 LDB: ============== END OF LOAD BALANCING =============== 6373.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6373.04 LDB: ============= START OF LOAD BALANCING ============== 6373.3 LDB: Largest compute 5795 load 0.025347 is 21.1% of average load 0.120294 LDB: Average compute 0.001360 is 1.1% of average load 0.120294 LDB: TIME 6373.31 LOAD: AVG 0.120294 MAX 0.17469 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 6373.31 LOAD: AVG 0.120294 MAX 0.17469 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 6373.31 LOAD: AVG 0.120294 MAX 0.17469 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 6373.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6373.31 PRESSURE: 2421000 -273.529 116.762 -95.1891 116.763 92.412 -153.173 -95.1895 -153.172 -229.666 GPRESSURE: 2421000 -225.704 119.083 -18.7538 77.1753 104.517 -95.4116 -52.6129 -131.023 -186.998 PRESSAVG: 2421000 -12.8355 -0.553546 -29.4637 -0.553527 -4.13652 -20.5515 -29.4636 -20.5515 15.7736 GPRESSAVG: 2421000 -12.5309 -0.093389 -29.405 -0.266029 -4.30074 -20.5121 -29.4255 -20.6009 15.8838 TIMING: 2421000 CPU: 6371.52, 0.00262661/step Wall: 6371.52, 0.00262661/step, 5.52973 hours remaining, 211.015625 MB of memory in use. ENERGY: 2421000 656.6094 1951.8856 1859.2767 108.5143 -213214.7243 18141.4625 0.0000 0.0000 34188.1842 -156308.7915 295.9697 -190496.9757 -156216.3465 297.6337 -136.9279 -102.7283 562823.2949 -0.3995 -0.3160 PRESSURE: 2422000 194.652 48.253 96.9309 48.2536 140.727 -50.7647 96.932 -50.7643 -67.8887 GPRESSURE: 2422000 244.073 49.9863 6.99231 26.0838 143.329 -82.7136 151.945 55.6587 -10.0724 PRESSAVG: 2422000 -29.9265 22.3723 12.4201 22.3723 49.123 -37.5327 12.4201 -37.5327 -17.7426 GPRESSAVG: 2422000 -30.2429 22.1195 12.4538 22.452 49.4222 -37.8991 12.3926 -37.1162 -17.5873 TIMING: 2422000 CPU: 6374.12, 0.00260526/step Wall: 6374.12, 0.00260526/step, 5.48406 hours remaining, 211.218750 MB of memory in use. ENERGY: 2422000 677.8712 1915.4379 1843.5594 109.8143 -213774.0508 18542.0475 0.0000 0.0000 34317.1443 -156368.1763 297.0862 -190685.3205 -156282.1790 297.8808 89.1631 125.7763 560515.3409 0.4846 0.5306 PRESSURE: 2423000 -52.0442 -154.299 84.8589 -154.299 -140.098 -97.0345 84.8576 -97.0353 69.7142 GPRESSURE: 2423000 11.0753 -71.3264 89.5916 -217.76 -99.5112 -41.0968 40.5239 -51.9272 78.769 PRESSAVG: 2423000 -4.58009 21.9709 7.62094 21.9709 -30.6424 -14.8149 7.62093 -14.8149 15.3003 GPRESSAVG: 2423000 -4.25947 21.7132 7.82268 21.9795 -30.7286 -15.1182 7.31537 -15.09 15.3739 TIMING: 2423000 CPU: 6376.73, 0.00260481/step Wall: 6376.73, 0.00260481/step, 5.4824 hours remaining, 211.218750 MB of memory in use. ENERGY: 2423000 663.4143 1833.1722 1867.2130 98.9657 -213394.9060 18333.0837 0.0000 0.0000 34480.2850 -156118.7721 298.4985 -190599.0571 -156026.3314 297.5539 -40.8094 -3.2223 561977.8931 -6.6407 -6.5381 PRESSURE: 2424000 44.2895 -135.175 -21.8474 -135.175 236.625 -146.694 -21.8484 -146.694 64.2539 GPRESSURE: 2424000 105.549 -51.5937 -42.905 -102.355 212.443 -101.526 -15.2813 -131.307 122.868 PRESSAVG: 2424000 13.2559 2.70368 11.0602 2.70372 6.77205 12.2678 11.0602 12.2678 -31.9104 GPRESSAVG: 2424000 13.2681 3.1598 10.9834 2.08025 6.79361 12.5075 11.2472 12.2865 -32.17 TIMING: 2424000 CPU: 6379.33, 0.00260129/step Wall: 6379.33, 0.00260129/step, 5.47426 hours remaining, 211.218750 MB of memory in use. ENERGY: 2424000 611.0361 1878.6424 1852.6330 111.0750 -213365.0203 18442.0607 0.0000 0.0000 34489.2359 -155980.3373 298.5760 -190469.5731 -155886.6543 298.2013 115.0561 146.9532 561636.4579 -3.9608 -4.0361 LDB: ============= START OF LOAD BALANCING ============== 6383.47 LDB: ============== END OF LOAD BALANCING =============== 6383.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6383.47 LDB: ============= START OF LOAD BALANCING ============== 6383.73 LDB: Largest compute 5795 load 0.023540 is 19.6% of average load 0.120217 LDB: Average compute 0.001364 is 1.1% of average load 0.120217 LDB: TIME 6383.74 LOAD: AVG 0.120217 MAX 0.171342 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.598 MB LDB: TIME 6383.74 LOAD: AVG 0.120217 MAX 0.171342 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: TIME 6383.74 LOAD: AVG 0.120217 MAX 0.171342 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6383.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6383.74 PRESSURE: 2425000 -258.853 -14.7825 6.95302 -14.7819 -272.959 72.7975 6.95268 72.8001 -16.2413 GPRESSURE: 2425000 -217.151 26.7862 1.87635 -63.2611 -197.29 156.364 -74.8954 79.3611 -41.2616 PRESSAVG: 2425000 23.089 -30.537 4.40199 -30.5371 -25.7851 -15.2976 4.40204 -15.2976 1.97276 GPRESSAVG: 2425000 23.1457 -30.645 4.43902 -30.0359 -25.9359 -15.7718 4.45098 -15.2959 1.95734 TIMING: 2425000 CPU: 6381.94, 0.00261388/step Wall: 6381.94, 0.00261388/step, 5.50003 hours remaining, 210.757812 MB of memory in use. ENERGY: 2425000 688.8390 1909.5304 1882.6937 107.3169 -212792.2799 18082.5170 0.0000 0.0000 34393.4005 -155727.9823 297.7463 -190121.3829 -155634.4298 298.3858 -182.6846 -151.9009 563345.0564 -0.2411 -0.2776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2425000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2425000 WRITING COORDINATES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2426000 24.8106 -273.539 -63.8604 -273.538 40.9069 -116.421 -63.8608 -116.42 -131.975 GPRESSURE: 2426000 10.1591 -337.087 -141.657 -189.006 61.9059 -180.145 -16.8672 -92.548 -45.6219 PRESSAVG: 2426000 -11.1173 21.2087 -15.3427 21.2087 5.93488 1.5027 -15.3427 1.50271 17.0688 GPRESSAVG: 2426000 -11.3783 21.334 -15.7066 20.976 5.95996 1.62366 -15.0361 1.41564 17.1277 TIMING: 2426000 CPU: 6384.61, 0.00267099/step Wall: 6384.61, 0.00267099/step, 5.61946 hours remaining, 210.960938 MB of memory in use. ENERGY: 2426000 623.7270 1917.2847 1895.6587 123.0542 -213231.1573 18325.0447 0.0000 0.0000 34501.1738 -155845.2142 298.6793 -190346.3880 -155757.5763 299.2683 -22.0857 8.8144 563251.0665 3.9621 3.9031 PRESSURE: 2427000 -228.319 -14.3341 20.4553 -14.3345 -216.786 -150.311 20.4555 -150.311 -454.693 GPRESSURE: 2427000 -221.02 26.1037 84.4291 -46.8306 -208.216 -60.8861 76.5284 -211.227 -390.941 PRESSAVG: 2427000 -12.1907 7.70156 -10.2516 7.70156 5.10638 7.17007 -10.2516 7.17007 6.57441 GPRESSAVG: 2427000 -12.2182 7.34417 -9.73662 7.79319 5.15324 7.46159 -10.5341 6.99942 6.46735 TIMING: 2427000 CPU: 6387.21, 0.00259887/step Wall: 6387.21, 0.00259887/step, 5.467 hours remaining, 210.960938 MB of memory in use. ENERGY: 2427000 610.1638 1835.7460 1863.5821 100.7521 -212712.5900 17777.5917 0.0000 0.0000 34369.1739 -156155.5803 297.5366 -190524.7542 -156055.8354 298.2314 -299.9327 -273.3924 563430.6454 -0.1700 -0.1992 PRESSURE: 2428000 -30.7995 -208.621 106.687 -208.62 183.586 229.759 106.687 229.757 85.3563 GPRESSURE: 2428000 13.3974 -186.401 89.6629 -276.684 217.954 201.501 36.162 218.379 106.007 PRESSAVG: 2428000 9.18428 4.63577 19.1417 4.63577 9.11633 -6.22593 19.1417 -6.22594 -20.8008 GPRESSAVG: 2428000 9.22037 4.92887 18.838 4.56517 8.99397 -6.40394 19.301 -6.15954 -20.7425 TIMING: 2428000 CPU: 6389.81, 0.00259496/step Wall: 6389.81, 0.00259496/step, 5.45807 hours remaining, 210.960938 MB of memory in use. ENERGY: 2428000 639.8910 1933.2682 1879.9541 113.8570 -213257.6648 18300.2390 0.0000 0.0000 34284.8683 -156105.5872 296.8067 -190390.4555 -156009.1349 297.8082 79.3808 112.4527 561245.9705 -0.8334 -0.8427 LDB: ============= START OF LOAD BALANCING ============== 6393.95 LDB: ============== END OF LOAD BALANCING =============== 6393.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6393.95 LDB: ============= START OF LOAD BALANCING ============== 6394.21 LDB: Largest compute 5795 load 0.024789 is 20.6% of average load 0.120175 LDB: Average compute 0.001368 is 1.1% of average load 0.120175 LDB: TIME 6394.21 LOAD: AVG 0.120175 MAX 0.170668 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 6394.21 LOAD: AVG 0.120175 MAX 0.170668 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: TIME 6394.21 LOAD: AVG 0.120175 MAX 0.170668 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: ============== END OF LOAD BALANCING =============== 6394.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6394.22 PRESSURE: 2429000 -43.4297 83.9861 4.71326 83.9865 13.7057 136.459 4.71352 136.46 226.115 GPRESSURE: 2429000 -8.89354 74.9434 56.3098 65.206 17.2111 161.828 -23.4962 47.6361 286.585 PRESSAVG: 2429000 0.250034 35.6021 4.62099 35.6021 -8.038 29.7577 4.62101 29.7576 7.55489 GPRESSAVG: 2429000 0.236215 35.1427 5.07451 36.2291 -8.3436 29.5847 4.23469 29.6512 7.70754 TIMING: 2429000 CPU: 6392.42, 0.00260787/step Wall: 6392.42, 0.00260787/step, 5.48449 hours remaining, 211.328125 MB of memory in use. ENERGY: 2429000 630.1285 1896.0367 1897.1134 100.5596 -213024.7065 18260.8588 0.0000 0.0000 34438.3281 -155801.6813 298.1353 -190240.0094 -155700.7542 298.4859 65.4638 98.3009 562432.2392 -0.0777 -0.1333 PRESSURE: 2430000 -55.2835 -47.2049 -153.24 -47.2029 4.10086 -174.709 -153.24 -174.707 -15.0881 GPRESSURE: 2430000 -62.1019 -14.9152 -180.123 -1.20557 82.6035 -194.495 -140.521 -167.365 8.5767 PRESSAVG: 2430000 -17.2687 18.6995 -1.4245 18.6994 -3.25758 17.5588 -1.42448 17.5588 20.9669 GPRESSAVG: 2430000 -17.4034 18.8881 -1.66427 18.3156 -3.2234 17.3267 -0.71236 17.8791 20.8975 TIMING: 2430000 CPU: 6395.01, 0.00259347/step Wall: 6395.01, 0.00259347/step, 5.4535 hours remaining, 211.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430000 606.0137 1859.5504 1887.6201 99.2762 -212754.4966 18121.8929 0.0000 0.0000 34546.5575 -155633.5858 299.0722 -190180.1433 -155541.3295 298.7765 -22.0903 9.6928 562270.9401 0.1469 0.0902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2430000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2430000 WRITING COORDINATES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2431000 206.245 -23.5417 -142.269 -23.5412 -199.724 20.0598 -142.268 20.0608 184.927 GPRESSURE: 2431000 205.998 -0.435528 -92.3841 -36.2803 -142.243 22.4553 -124.77 2.46127 231.882 PRESSAVG: 2431000 -9.91964 -4.45916 -0.973018 -4.4592 19.8099 9.83331 -0.972975 9.8333 1.97159 GPRESSAVG: 2431000 -9.81018 -4.36016 -0.455721 -4.30424 19.8902 10.0325 -1.33968 10.0866 1.85022 TIMING: 2431000 CPU: 6397.68, 0.00267342/step Wall: 6397.68, 0.00267342/step, 5.62086 hours remaining, 211.328125 MB of memory in use. ENERGY: 2431000 625.2394 1893.8668 1891.6043 105.8875 -213211.0352 18359.5032 0.0000 0.0000 34599.7211 -155735.2129 299.5324 -190334.9340 -155626.7049 299.0935 63.8158 98.5457 561013.7288 3.9540 3.9767 PRESSURE: 2432000 -397.743 52.8953 53.8436 52.8959 -35.8218 -112.381 53.8439 -112.381 137.548 GPRESSURE: 2432000 -362.389 91.3148 36.3858 17.8008 31.9068 -98.9278 -6.39745 -100.2 121.976 PRESSAVG: 2432000 -5.08628 53.0753 -1.08324 53.0752 11.1143 1.30978 -1.08327 1.30976 3.49192 GPRESSAVG: 2432000 -4.98297 52.9702 -1.30566 52.8646 11.2548 1.494 -1.31126 1.01151 3.45064 TIMING: 2432000 CPU: 6400.28, 0.00259718/step Wall: 6400.28, 0.00259718/step, 5.45985 hours remaining, 211.328125 MB of memory in use. ENERGY: 2432000 651.4636 1845.6228 1855.2503 105.2736 -212992.1381 18130.7717 0.0000 0.0000 34355.4942 -156048.2618 297.4182 -190403.7560 -155951.2405 298.2292 -98.6722 -69.5022 561612.9193 3.1733 3.2408 LDB: ============= START OF LOAD BALANCING ============== 6404.43 LDB: ============== END OF LOAD BALANCING =============== 6404.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6404.43 LDB: ============= START OF LOAD BALANCING ============== 6404.69 LDB: Largest compute 5796 load 0.025348 is 21.1% of average load 0.120187 LDB: Average compute 0.001365 is 1.1% of average load 0.120187 LDB: TIME 6404.69 LOAD: AVG 0.120187 MAX 0.170104 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 6404.69 LOAD: AVG 0.120187 MAX 0.170104 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 6404.69 LOAD: AVG 0.120187 MAX 0.170104 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6404.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6404.7 PRESSURE: 2433000 -160.683 24.7275 38.4562 24.7275 -112.424 -9.58781 38.4568 -9.58904 -433.03 GPRESSURE: 2433000 -99.6823 -74.2491 21.9177 52.9533 -62.1903 -72.3107 14.8107 5.01626 -445.491 PRESSAVG: 2433000 -28.8941 21.0638 -32.3789 21.0638 16.501 4.9542 -32.3789 4.95419 22.7092 GPRESSAVG: 2433000 -28.9854 20.9846 -32.4089 21.0519 16.2346 4.8616 -32.1746 4.49523 22.8868 TIMING: 2433000 CPU: 6402.9, 0.00262429/step Wall: 6402.9, 0.00262429/step, 5.51611 hours remaining, 212.101562 MB of memory in use. ENERGY: 2433000 676.1043 1860.5483 1869.9667 100.0697 -212700.7664 17901.2907 0.0000 0.0000 34594.4887 -155698.2980 299.4871 -190292.7867 -155598.7290 298.8328 -235.3792 -202.4545 562854.1414 3.4387 3.3787 PRESSURE: 2434000 164.676 11.9677 196.071 11.967 -76.3561 -193.285 196.072 -193.286 -376.339 GPRESSURE: 2434000 157.397 10.2774 128.044 57.0847 5.27135 -199.631 207.93 -207.511 -351.969 PRESSAVG: 2434000 25.1142 13.8429 1.63551 13.843 -9.1512 16.4825 1.63551 16.4826 -20.097 GPRESSAVG: 2434000 24.9867 13.842 1.16388 14.0011 -8.93977 16.3857 1.22511 16.8552 -20.2395 TIMING: 2434000 CPU: 6405.51, 0.00260596/step Wall: 6405.51, 0.00260596/step, 5.47686 hours remaining, 212.300781 MB of memory in use. ENERGY: 2434000 643.6409 1831.3947 1840.2909 99.6417 -213023.0493 18079.8078 0.0000 0.0000 34578.1545 -155950.1189 299.3457 -190528.2734 -155858.4092 299.3031 -96.0064 -63.1002 560964.5740 -1.3780 -1.3975 PRESSURE: 2435000 -119.553 32.745 -29.5333 32.7454 -6.15604 -84.6545 -29.5333 -84.6546 -36.4087 GPRESSURE: 2435000 -96.6067 28.3929 -5.72306 -16.2265 -44.2069 -109.484 -25.7578 -45.3638 84.5425 PRESSAVG: 2435000 -14.9227 3.95876 -6.95873 3.95877 35.1128 -14.9554 -6.95871 -14.9554 -15.1475 GPRESSAVG: 2435000 -14.6961 3.33145 -6.67079 4.10804 34.9635 -14.8729 -6.62988 -14.6371 -15.425 TIMING: 2435000 CPU: 6408.11, 0.00260159/step Wall: 6408.11, 0.00260159/step, 5.46696 hours remaining, 212.300781 MB of memory in use. ENERGY: 2435000 690.4835 1852.2307 1854.5379 111.9061 -213138.3843 18122.9327 0.0000 0.0000 34681.6607 -155824.6328 300.2418 -190506.2935 -155728.5303 298.8023 -54.0393 -18.7570 560914.1824 1.6809 1.6142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2435000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2435000 WRITING COORDINATES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2436000 246.827 108.728 25.3884 108.728 -309.015 -16.1009 25.3883 -16.1015 188.038 GPRESSURE: 2436000 270.44 106.523 -60.0599 115.206 -247.197 21.3709 28.7878 -57.2099 189.379 PRESSAVG: 2436000 15.781 4.82423 11.7181 4.82421 -37.7329 -3.94844 11.718 -3.94841 32.1458 GPRESSAVG: 2436000 15.8669 4.94295 11.4037 4.66348 -37.5926 -3.89176 11.8651 -4.23467 32.0117 TIMING: 2436000 CPU: 6410.73, 0.00262079/step Wall: 6410.73, 0.00262079/step, 5.50657 hours remaining, 212.300781 MB of memory in use. ENERGY: 2436000 642.9417 1880.1020 1882.9124 118.9576 -213483.1489 18334.3085 0.0000 0.0000 34443.9348 -156179.9919 298.1838 -190623.9266 -156081.4566 298.0768 41.9501 70.8741 559788.8654 3.3980 3.4287 LDB: ============= START OF LOAD BALANCING ============== 6414.88 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6414.88 LDB: =============== DONE WITH MIGRATION ================ 6414.88 LDB: ============= START OF LOAD BALANCING ============== 6415.14 LDB: Largest compute 5796 load 0.024967 is 20.8% of average load 0.120235 LDB: Average compute 0.001369 is 1.1% of average load 0.120235 LDB: TIME 6415.15 LOAD: AVG 0.120235 MAX 0.171702 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 6415.15 LOAD: AVG 0.120235 MAX 0.171702 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 6415.15 LOAD: AVG 0.120235 MAX 0.171702 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 6415.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6415.15 PRESSURE: 2437000 117.071 123.232 -105.069 123.231 139.131 -3.46606 -105.069 -3.46744 -168.017 GPRESSURE: 2437000 128.449 117.615 -98.3623 102.846 78.5925 -26.2653 -101.56 6.87076 -18.6933 PRESSAVG: 2437000 19.7986 6.02431 3.5645 6.02433 14.7216 -24.1956 3.56448 -24.1957 -9.38917 GPRESSAVG: 2437000 19.7545 6.11231 4.10005 6.18565 14.0718 -24.3626 3.66914 -23.4034 -8.88727 TIMING: 2437000 CPU: 6413.35, 0.00262112/step Wall: 6413.35, 0.00262112/step, 5.50654 hours remaining, 211.070312 MB of memory in use. ENERGY: 2437000 634.0833 1931.0592 1851.4314 114.3201 -213033.6118 18273.8017 0.0000 0.0000 34645.5462 -155583.3699 299.9292 -190228.9161 -155493.8107 298.8367 29.3951 62.7827 563006.5778 8.3770 8.3130 PRESSURE: 2438000 -122.918 95.2809 -209.473 95.2818 123.658 -72.6083 -209.473 -72.6085 -138.347 GPRESSURE: 2438000 -46.1115 -10.1533 -222.892 63.9762 66.2937 -98.2211 -171.019 -17.5218 -56.8252 PRESSAVG: 2438000 -14.9567 4.47764 2.97861 4.47763 -11.9291 -26.809 2.97868 -26.8089 18.1681 GPRESSAVG: 2438000 -14.9549 3.84406 2.82898 4.58942 -11.8865 -26.3651 2.81372 -27.5763 18.0202 TIMING: 2438000 CPU: 6415.96, 0.00260809/step Wall: 6415.96, 0.00260809/step, 5.47843 hours remaining, 211.269531 MB of memory in use. ENERGY: 2438000 624.2688 1899.3071 1879.0979 104.5721 -212907.1858 18080.5365 0.0000 0.0000 34448.6627 -155870.7406 298.2247 -190319.4033 -155779.5077 298.5459 -45.8687 -12.2143 562447.1972 -2.9059 -2.9404 PRESSURE: 2439000 -148.61 -35.2759 -183.167 -35.2767 -218.854 -72.0649 -183.166 -72.0644 -404.874 GPRESSURE: 2439000 -118.786 -15.7827 -209.676 -93.1563 -173.819 -82.3911 -166.991 0.00742359 -381.1 PRESSAVG: 2439000 24.1801 -25.6668 -46.5441 -25.6668 -33.9017 -11.6008 -46.5441 -11.6008 17.8565 GPRESSAVG: 2439000 24.1443 -25.5348 -46.3023 -25.8047 -33.4588 -12.2702 -46.6302 -11.1469 17.5689 TIMING: 2439000 CPU: 6418.56, 0.00259953/step Wall: 6418.56, 0.00259953/step, 5.45974 hours remaining, 211.269531 MB of memory in use. ENERGY: 2439000 628.5685 1893.8741 1878.2183 119.7276 -212638.6701 17939.1877 0.0000 0.0000 34500.0946 -155678.9993 298.6700 -190179.0939 -155585.5374 299.0047 -257.4461 -224.5684 563769.3582 2.7116 2.7515 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2440000 WRITING COORDINATES TO RESTART FILE AT STEP 2440000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2440000 -346.032 72.366 -19.7284 72.3662 -226.628 72.333 -19.7284 72.3335 -159.772 GPRESSURE: 2440000 -249.272 7.42313 53.6836 126.998 -250.831 132.198 -62.62 134.756 -124.579 PRESSAVG: 2440000 10.4875 -3.48659 -15.3291 -3.48658 -38.1439 -6.54668 -15.3291 -6.54668 22.1292 GPRESSAVG: 2440000 10.1716 -3.1798 -15.6493 -3.57398 -37.9743 -6.38907 -15.4995 -6.46333 22.2204 TIMING: 2440000 CPU: 6421.69, 0.00312742/step Wall: 6421.69, 0.00312742/step, 6.56757 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440000 672.1537 1930.1731 1866.9906 99.0462 -212214.2879 17695.1392 0.0000 0.0000 34638.9368 -155311.8482 299.8719 -189950.7850 -155208.3391 299.9839 -244.1441 -208.2271 561837.7316 -1.8424 -1.8607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2440000 WRITING VELOCITIES TO RESTART FILE AT STEP 2440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6425.93 LDB: ============== END OF LOAD BALANCING =============== 6425.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6425.93 LDB: ============= START OF LOAD BALANCING ============== 6426.19 LDB: Largest compute 5796 load 0.023785 is 19.8% of average load 0.120249 LDB: Average compute 0.001366 is 1.1% of average load 0.120249 LDB: TIME 6426.19 LOAD: AVG 0.120249 MAX 0.171062 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 6426.19 LOAD: AVG 0.120249 MAX 0.171062 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 6426.19 LOAD: AVG 0.120249 MAX 0.171062 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 6426.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6426.2 PRESSURE: 2441000 -261.661 30.9952 31.1253 30.9967 190.782 -70.0273 31.1254 -70.0273 139.289 GPRESSURE: 2441000 -172.558 35.9977 8.83314 30.0843 176.471 -107.024 -0.930678 -69.423 157.225 PRESSAVG: 2441000 -13.8859 -5.02293 17.4147 -5.02294 -0.253149 -44.3395 17.4147 -44.3395 -3.15074 GPRESSAVG: 2441000 -13.8547 -5.03977 16.9918 -5.31355 -0.268342 -44.3222 17.7547 -44.315 -3.2688 TIMING: 2441000 CPU: 6424.4, 0.00271113/step Wall: 6424.4, 0.00271113/step, 5.69263 hours remaining, 212.097656 MB of memory in use. ENERGY: 2441000 633.9627 1857.3067 1873.2343 105.1965 -212779.7313 18196.0918 0.0000 0.0000 34945.2629 -155168.6765 302.5238 -190113.9394 -155073.8149 300.9848 22.8032 53.7131 563444.1342 -5.7633 -5.7973 PRESSURE: 2442000 -138.944 -123.129 -137.226 -123.129 -109.116 27.085 -137.226 27.0844 -139.125 GPRESSURE: 2442000 -126.835 -178.565 -135.775 -96.2873 -34.035 39.5563 -200.197 -5.88215 -119.104 PRESSAVG: 2442000 -9.27619 -4.63792 -16.2661 -4.63791 38.8523 -4.63239 -16.2661 -4.63234 -27.6339 GPRESSAVG: 2442000 -9.27038 -4.531 -15.712 -4.3429 39.0025 -4.0909 -16.6858 -4.82977 -27.781 TIMING: 2442000 CPU: 6427.01, 0.00260896/step Wall: 6427.01, 0.00260896/step, 5.47737 hours remaining, 212.296875 MB of memory in use. ENERGY: 2442000 627.1989 1846.5014 1900.7409 115.5122 -212398.2532 17870.2734 0.0000 0.0000 34777.8298 -155260.1966 301.0743 -190038.0264 -155165.8981 300.8890 -129.0618 -93.3246 563660.1478 0.6474 0.6504 PRESSURE: 2443000 -5.9081 -46.2691 2.53514 -46.2692 86.2921 -135.58 2.53466 -135.58 175.386 GPRESSURE: 2443000 29.3362 2.40495 1.84375 -90.686 162.158 -133.118 -27.8688 -160.953 166.489 PRESSAVG: 2443000 -16.1036 -30.1634 4.41731 -30.1635 -0.281187 -16.6768 4.41728 -16.6768 26.7629 GPRESSAVG: 2443000 -16.2752 -30.5797 4.08942 -30.2544 0.0123143 -17.3484 4.4623 -16.2737 26.6267 TIMING: 2443000 CPU: 6429.61, 0.00259715/step Wall: 6429.61, 0.00259715/step, 5.45186 hours remaining, 212.296875 MB of memory in use. ENERGY: 2443000 664.7141 1866.8488 1877.5841 117.4785 -212856.6787 18283.0688 0.0000 0.0000 34469.0896 -155577.8948 298.4016 -190046.9844 -155481.1532 300.0154 85.2567 119.3276 560622.7115 3.4594 3.4546 PRESSURE: 2444000 5.58787 -92.9278 -123.44 -92.929 -6.2164 -7.69191 -123.439 -7.69134 18.3876 GPRESSURE: 2444000 48.9194 -84.8744 -237.336 -99.7551 -1.29524 -33.1312 -82.3665 25.4777 59.493 PRESSAVG: 2444000 13.4205 -2.76362 -8.49995 -2.76363 10.1822 2.01713 -8.49999 2.01711 4.14309 GPRESSAVG: 2444000 13.5329 -1.91806 -8.81602 -2.78006 10.0176 1.81564 -8.11873 2.00118 4.38131 TIMING: 2444000 CPU: 6432.21, 0.00260308/step Wall: 6432.21, 0.00260308/step, 5.46358 hours remaining, 212.296875 MB of memory in use. ENERGY: 2444000 621.7644 1914.2355 1896.8195 121.0396 -212705.1178 18164.1754 0.0000 0.0000 34343.9703 -155643.1131 297.3184 -189987.0833 -155546.5065 299.7892 5.9197 35.7057 564068.4092 9.2486 9.3106 LDB: ============= START OF LOAD BALANCING ============== 6436.36 LDB: ============== END OF LOAD BALANCING =============== 6436.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6436.36 LDB: ============= START OF LOAD BALANCING ============== 6436.62 LDB: Largest compute 5795 load 0.024182 is 20.1% of average load 0.120351 LDB: Average compute 0.001371 is 1.1% of average load 0.120351 LDB: TIME 6436.62 LOAD: AVG 0.120351 MAX 0.171461 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 6436.62 LOAD: AVG 0.120351 MAX 0.171461 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 6436.62 LOAD: AVG 0.120351 MAX 0.171461 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 6436.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6436.63 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2445000 WRITING COORDINATES TO RESTART FILE AT STEP 2445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2445000 79.1355 125.484 -11.3748 125.484 -31.4054 -28.0787 -11.3747 -28.0785 299.75 GPRESSURE: 2445000 18.1902 121.45 35.2288 112.5 49.5015 92.6264 -2.38214 -129.774 369.636 PRESSAVG: 2445000 -16.192 -49.702 -38.4657 -49.7021 -1.31093 -13.4348 -38.4657 -13.4348 22.814 GPRESSAVG: 2445000 -16.3916 -50.3436 -38.2083 -49.4107 -1.15285 -13.2091 -38.4674 -13.6928 22.6961 TIMING: 2445000 CPU: 6434.86, 0.00264956/step Wall: 6434.86, 0.00264956/step, 5.5604 hours remaining, 210.757812 MB of memory in use. ENERGY: 2445000 628.9798 1887.3031 1845.0197 106.5959 -213195.6565 18385.0358 0.0000 0.0000 34813.8459 -155528.8763 301.3861 -190342.7222 -155425.6426 299.3898 115.8265 145.7761 562309.1236 1.7704 1.7172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2445000 WRITING VELOCITIES TO RESTART FILE AT STEP 2445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2446000 -134.749 -25.7257 160.806 -25.7279 159.858 -1.81702 160.805 -1.8177 91.7076 GPRESSURE: 2446000 -52.4206 -47.0012 133.64 -24.0506 177.737 -3.1086 183.717 57.7781 87.2849 PRESSAVG: 2446000 15.3439 -0.294793 23.4995 -0.29477 -7.79021 6.53906 23.4996 6.53906 -6.28581 GPRESSAVG: 2446000 15.2985 0.0324557 23.4159 -0.316865 -7.58689 6.55694 23.7646 6.97853 -6.612 TIMING: 2446000 CPU: 6437.46, 0.00260482/step Wall: 6437.46, 0.00260482/step, 5.46578 hours remaining, 210.757812 MB of memory in use. ENERGY: 2446000 643.6309 1854.7726 1877.3386 109.4725 -213120.7051 18433.3313 0.0000 0.0000 34476.1490 -155726.0101 298.4627 -190202.1591 -155628.0047 299.7045 38.9387 70.8670 562791.4958 0.4226 0.3665 PRESSURE: 2447000 2.88926 62.7894 42.7621 62.7887 153.099 -174.751 42.7623 -174.752 88.9372 GPRESSURE: 2447000 50.3786 37.4811 19.9331 7.68339 161.1 -176.445 77.4468 -138.023 127.675 PRESSAVG: 2447000 -2.50583 -32.4433 12.2269 -32.4434 5.36119 13.7329 12.2269 13.7329 -5.05262 GPRESSAVG: 2447000 -2.61651 -32.9871 12.2757 -32.498 5.14624 13.9681 11.7293 13.7081 -4.74457 TIMING: 2447000 CPU: 6440.06, 0.00259689/step Wall: 6440.06, 0.00259689/step, 5.44842 hours remaining, 210.757812 MB of memory in use. ENERGY: 2447000 642.5964 1868.4503 1846.7139 116.4492 -213091.8851 18219.8788 0.0000 0.0000 34692.3740 -155705.4225 300.3345 -190397.7965 -155611.8453 299.0482 81.6420 113.0511 559549.5063 -0.7324 -0.7383 PRESSURE: 2448000 -126.274 -46.078 -37.3767 -46.0765 -190.19 50.6576 -37.3773 50.6571 -159.251 GPRESSURE: 2448000 -58.7442 -53.2569 -71.7002 -86.2575 -212.659 70.7866 -46.6195 8.62228 -108.628 PRESSAVG: 2448000 -10.7393 22.3152 8.09924 22.3152 29.1813 -9.26798 8.09924 -9.26794 -12.7009 GPRESSAVG: 2448000 -10.7802 22.5104 7.85154 22.1023 29.3649 -9.1392 8.325 -9.64918 -12.7371 TIMING: 2448000 CPU: 6442.67, 0.00260912/step Wall: 6442.67, 0.00260912/step, 5.47335 hours remaining, 210.757812 MB of memory in use. ENERGY: 2448000 637.5627 1882.5901 1871.5718 106.5227 -212456.3692 17972.0076 0.0000 0.0000 34425.8804 -155560.2340 298.0275 -189986.1144 -155468.8167 299.2038 -158.5716 -126.6772 562294.7396 1.9137 1.9492 LDB: ============= START OF LOAD BALANCING ============== 6446.81 LDB: ============== END OF LOAD BALANCING =============== 6446.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6446.81 LDB: ============= START OF LOAD BALANCING ============== 6447.07 LDB: Largest compute 5796 load 0.025446 is 21.2% of average load 0.120180 LDB: Average compute 0.001370 is 1.1% of average load 0.120180 LDB: TIME 6447.08 LOAD: AVG 0.12018 MAX 0.168783 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 6447.08 LOAD: AVG 0.12018 MAX 0.168783 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: TIME 6447.08 LOAD: AVG 0.12018 MAX 0.168783 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: ============== END OF LOAD BALANCING =============== 6447.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6447.09 PRESSURE: 2449000 -11.179 -26.6243 136.459 -26.625 -111.3 93.3916 136.461 93.3926 0.445027 GPRESSURE: 2449000 -27.5227 -50.5453 203.944 -55.5514 -61.2514 124.809 45.7155 58.9981 53.1324 PRESSAVG: 2449000 -26.689 13.8313 -3.52221 13.8313 -10.3729 11.6974 -3.52222 11.6974 49.6824 GPRESSAVG: 2449000 -26.7502 13.8641 -3.53575 13.7245 -10.4243 11.7284 -4.18038 11.7501 49.9064 TIMING: 2449000 CPU: 6445.28, 0.00261394/step Wall: 6445.28, 0.00261394/step, 5.48274 hours remaining, 211.074219 MB of memory in use. ENERGY: 2449000 631.7732 1895.1201 1893.3586 99.8443 -212841.4696 18080.3873 0.0000 0.0000 34698.0113 -155542.9748 300.3834 -190240.9861 -155453.9284 300.3168 -40.6779 -11.8806 563472.5697 4.2068 4.2440 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2450000 WRITING COORDINATES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2450000 56.1332 -124.094 -38.731 -124.096 94.4983 14.0172 -38.731 14.0189 -100.618 GPRESSURE: 2450000 68.2373 -135.734 -73.0359 -130.729 95.7743 80.8296 62.0882 39.6181 -10.156 PRESSAVG: 2450000 -2.26815 14.6279 4.70262 14.6279 -30.7189 3.02575 4.7026 3.02579 13.7916 GPRESSAVG: 2450000 -2.48476 14.6273 4.68816 14.9386 -30.639 2.84589 5.02433 3.57937 13.4603 TIMING: 2450000 CPU: 6447.91, 0.0026267/step Wall: 6447.91, 0.0026267/step, 5.50877 hours remaining, 211.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2450000 642.3032 1892.8488 1879.1573 116.2706 -212797.1929 18049.0611 0.0000 0.0000 34479.7859 -155737.7660 298.4942 -190217.5519 -155637.7434 299.3387 16.6711 51.2852 561942.9770 -6.3985 -6.5545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2450000 PRESSURE: 2451000 -218.745 -59.0452 21.8246 -59.0446 83.228 70.2145 21.8245 70.2146 101.097 GPRESSURE: 2451000 -159.755 -93.5365 -27.4978 -22.2731 65.8127 77.3306 43.9663 55.3028 150.818 PRESSAVG: 2451000 -1.65181 11.2171 25.8748 11.2171 21.2917 20.7853 25.8748 20.7853 -7.05884 GPRESSAVG: 2451000 -1.47531 11.6075 25.7683 10.4775 21.1179 20.4423 26.2671 20.6807 -7.07187 TIMING: 2451000 CPU: 6450.52, 0.002612/step Wall: 6450.52, 0.002612/step, 5.47722 hours remaining, 211.074219 MB of memory in use. ENERGY: 2451000 657.7620 1917.1258 1848.0035 105.2203 -213166.9408 18201.0487 0.0000 0.0000 34629.4702 -155808.3103 299.7900 -190437.7805 -155708.9822 299.3919 -11.4732 18.9585 561290.9767 4.1937 4.1902 PRESSURE: 2452000 3.36058 155.57 -18.1656 155.569 102.992 -115.937 -18.1667 -115.936 126.88 GPRESSURE: 2452000 82.4055 52.3572 -84.4266 153.381 66.5632 -152.803 -11.5886 -134.636 185.934 PRESSAVG: 2452000 18.2649 -44.1047 -6.73475 -44.1048 -6.29154 -7.63929 -6.73476 -7.6393 -2.72799 GPRESSAVG: 2452000 18.4686 -44.2827 -6.4543 -43.9281 -6.47535 -7.24519 -6.75975 -7.71892 -2.65314 TIMING: 2452000 CPU: 6453.13, 0.00260379/step Wall: 6453.13, 0.00260379/step, 5.45928 hours remaining, 211.074219 MB of memory in use. ENERGY: 2452000 617.3111 1849.5687 1872.5819 99.5489 -213309.9343 18446.5901 0.0000 0.0000 34642.9756 -155781.3580 299.9069 -190424.3336 -155682.3643 299.3092 77.7444 111.6343 561880.0341 3.0818 3.1134 LDB: ============= START OF LOAD BALANCING ============== 6457.27 LDB: ============== END OF LOAD BALANCING =============== 6457.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6457.27 LDB: ============= START OF LOAD BALANCING ============== 6457.53 LDB: Largest compute 5795 load 0.023234 is 19.3% of average load 0.120193 LDB: Average compute 0.001363 is 1.1% of average load 0.120193 LDB: TIME 6457.53 LOAD: AVG 0.120193 MAX 0.173299 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 6457.53 LOAD: AVG 0.120193 MAX 0.173299 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.984 MB LDB: TIME 6457.54 LOAD: AVG 0.120193 MAX 0.173299 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6457.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6457.54 PRESSURE: 2453000 -202.213 163.226 100.333 163.226 -162.312 79.5623 100.334 79.563 -155.202 GPRESSURE: 2453000 -151.199 71.9412 129.425 209.237 -131.918 130.248 24.5994 -23.46 -138.282 PRESSAVG: 2453000 -25.6428 -6.21744 13.4538 -6.21742 33.778 27.1606 13.4537 27.1606 -4.88523 GPRESSAVG: 2453000 -25.9288 -5.9045 13.7229 -6.33888 33.9555 27.0822 13.3058 27.0839 -4.78445 TIMING: 2453000 CPU: 6455.73, 0.00260697/step Wall: 6455.73, 0.00260697/step, 5.46523 hours remaining, 211.394531 MB of memory in use. ENERGY: 2453000 660.3580 1879.9113 1851.1438 117.6231 -212768.2796 17940.6635 0.0000 0.0000 34619.8511 -155698.7287 299.7067 -190318.5798 -155594.4019 299.3733 -173.2420 -140.4665 563121.6890 1.0833 1.0808 PRESSURE: 2454000 -114.811 133.575 100.25 133.574 48.6209 -89.4501 100.249 -89.4515 -13.169 GPRESSURE: 2454000 -91.5421 106.97 150.829 130.142 98.6302 -26.763 137.59 -63.6167 12.6428 PRESSAVG: 2454000 53.6675 18.5848 -2.39433 18.5848 -46.2272 -26.1406 -2.39434 -26.1406 4.82866 GPRESSAVG: 2454000 53.3933 18.6237 -2.79609 18.4867 -46.0048 -26.0679 -2.01564 -26.0685 5.03963 TIMING: 2454000 CPU: 6458.33, 0.0025993/step Wall: 6458.33, 0.0025993/step, 5.44843 hours remaining, 211.597656 MB of memory in use. ENERGY: 2454000 620.5111 1861.0118 1877.0540 102.7644 -212804.2501 18081.6267 0.0000 0.0000 34549.6649 -155711.6172 299.0991 -190261.2821 -155612.5677 299.9265 -26.4530 6.5770 561266.5790 4.0897 4.1427 PRESSURE: 2455000 186.032 -44.1093 75.1861 -44.1093 87.7549 105.686 75.1859 105.686 3.18948 GPRESSURE: 2455000 217.753 -40.4815 99.6171 -76.4932 96.8711 196.108 50.1907 28.6739 63.992 PRESSAVG: 2455000 32.0515 25.4997 5.02392 25.4997 -24.3389 -28.5202 5.02391 -28.5202 -25.0154 GPRESSAVG: 2455000 31.9678 25.2584 5.37641 25.4607 -24.4577 -28.2808 4.62315 -28.4429 -24.9308 TIMING: 2455000 CPU: 6460.93, 0.00259914/step Wall: 6460.93, 0.00259914/step, 5.44736 hours remaining, 211.597656 MB of memory in use. ENERGY: 2455000 632.8153 1878.8081 1872.3848 95.8491 -212933.5952 18252.4501 0.0000 0.0000 34577.2813 -155624.0066 299.3382 -190201.2879 -155526.1441 298.8396 92.3254 126.2054 560718.0878 -5.7676 -5.8069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2455000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2455000 WRITING COORDINATES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2456000 -79.3024 47.3456 -55.2556 47.3464 -108.675 61.7608 -55.2557 61.7602 -363 GPRESSURE: 2456000 -84.727 53.4613 -19.9457 -22.938 -90.9547 38.9752 -84.9859 153.647 -284.79 PRESSAVG: 2456000 12.7126 32.3467 8.63487 32.3467 14.7945 6.50912 8.6349 6.50911 -12.1595 GPRESSAVG: 2456000 13.005 32.2868 8.25402 32.2544 14.7473 6.26322 8.64093 6.64881 -12.4068 TIMING: 2456000 CPU: 6463.6, 0.00266719/step Wall: 6463.6, 0.00266719/step, 5.58925 hours remaining, 211.597656 MB of memory in use. ENERGY: 2456000 657.7407 1864.2639 1871.7152 121.6904 -212370.5342 17868.1416 0.0000 0.0000 34696.5073 -155290.4752 300.3703 -189986.9825 -155196.1605 299.7905 -183.6593 -153.4904 563138.5689 5.1159 5.1152 LDB: ============= START OF LOAD BALANCING ============== 6467.74 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6467.74 LDB: =============== DONE WITH MIGRATION ================ 6467.74 LDB: ============= START OF LOAD BALANCING ============== 6468 LDB: Largest compute 5795 load 0.023311 is 19.4% of average load 0.120178 LDB: Average compute 0.001362 is 1.1% of average load 0.120178 LDB: TIME 6468.01 LOAD: AVG 0.120178 MAX 0.170831 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 6468.01 LOAD: AVG 0.120178 MAX 0.170831 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 6468.01 LOAD: AVG 0.120178 MAX 0.170831 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: ============== END OF LOAD BALANCING =============== 6468.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6468.02 PRESSURE: 2457000 122.337 32.5134 -133.48 32.5134 220.138 14.4424 -133.481 14.4428 41.159 GPRESSURE: 2457000 174.713 73.6393 -94.6012 45.1081 251.009 -40.8014 -40.4174 -53.4232 56.2122 PRESSAVG: 2457000 -21.181 3.87023 -13.3561 3.87023 -7.90561 49.061 -13.3561 49.0609 6.47239 GPRESSAVG: 2457000 -21.3518 3.80342 -13.1317 4.58391 -8.0039 48.8789 -12.9099 49.1105 6.62843 TIMING: 2457000 CPU: 6466.21, 0.00261305/step Wall: 6466.21, 0.00261305/step, 5.47506 hours remaining, 210.687500 MB of memory in use. ENERGY: 2457000 609.2124 1834.2155 1865.9241 116.2568 -212713.9824 18371.4435 0.0000 0.0000 34596.1589 -155320.7712 299.5016 -189916.9301 -155219.1076 300.5054 127.8781 160.6449 563807.1705 -7.5381 -7.5758 PRESSURE: 2458000 -83.5567 -34.8287 23.9236 -34.8305 -252.513 -31.3252 23.9237 -31.3249 -177.442 GPRESSURE: 2458000 -78.223 -40.9345 -13.8926 -108.74 -194.569 -7.84659 90.2573 -101.189 -141.77 PRESSAVG: 2458000 -4.34532 -15.697 -6.12505 -15.697 -0.766215 25.1157 -6.12507 25.1156 8.32872 GPRESSAVG: 2458000 -4.2776 -15.4741 -6.08504 -16.0065 -0.67899 25.5072 -6.70692 24.7082 8.27522 TIMING: 2458000 CPU: 6468.81, 0.00260278/step Wall: 6468.81, 0.00260278/step, 5.45282 hours remaining, 210.886719 MB of memory in use. ENERGY: 2458000 674.5959 1876.7774 1895.3301 116.1988 -212896.3195 17875.1778 0.0000 0.0000 34654.9840 -155803.2556 300.0109 -190458.2396 -155711.7666 299.3748 -171.1705 -138.1871 561134.8586 1.0724 1.1062 PRESSURE: 2459000 55.4265 -85.2704 -52.8263 -85.2696 -333.16 55.9945 -52.8269 55.9932 -244.805 GPRESSURE: 2459000 11.4194 -78.6696 -89.9453 -127.803 -297.524 80.9027 -8.2698 -16.2909 -152.184 PRESSAVG: 2459000 -10.5888 -7.66195 7.4077 -7.66196 10.642 -8.33602 7.40768 -8.33598 15.1412 GPRESSAVG: 2459000 -10.5524 -7.5523 7.12062 -7.95932 10.8591 -8.69582 7.33684 -8.19892 14.7892 TIMING: 2459000 CPU: 6471.41, 0.00259726/step Wall: 6471.41, 0.00259726/step, 5.44053 hours remaining, 210.886719 MB of memory in use. ENERGY: 2459000 683.9833 1944.1596 1854.7126 91.2524 -212833.5297 18123.4237 0.0000 0.0000 34499.9598 -155636.0384 298.6688 -190135.9982 -155547.3694 298.9374 -174.1796 -146.0961 562750.1494 5.0648 5.0320 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2460000 WRITING COORDINATES TO RESTART FILE AT STEP 2460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2460000 -83.6813 -32.7695 79.3135 -32.7689 6.21437 21.4337 79.3122 21.4319 101.113 GPRESSURE: 2460000 -63.97 23.1021 66.7018 -15.0408 66.1839 -53.8476 99.9568 55.5463 106.605 PRESSAVG: 2460000 16.0608 -32.613 -7.25331 -32.613 -15.0829 1.8155 -7.25332 1.81549 11.5893 GPRESSAVG: 2460000 16.0258 -32.6695 -6.93978 -32.5565 -15.2875 1.88017 -7.32048 1.73572 11.8817 TIMING: 2460000 CPU: 6474.04, 0.00262841/step Wall: 6474.04, 0.00262841/step, 5.50507 hours remaining, 210.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460000 641.6108 1887.5290 1873.8904 102.0355 -212682.3848 18039.0168 0.0000 0.0000 34651.9120 -155486.3902 299.9843 -190138.3022 -155385.7171 299.6987 7.8822 36.2731 561638.4130 4.1891 4.2067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2460000 LDB: ============= START OF LOAD BALANCING ============== 6478.18 LDB: ============== END OF LOAD BALANCING =============== 6478.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6478.18 LDB: ============= START OF LOAD BALANCING ============== 6478.44 LDB: Largest compute 5795 load 0.025028 is 20.8% of average load 0.120267 LDB: Average compute 0.001364 is 1.1% of average load 0.120267 LDB: TIME 6478.45 LOAD: AVG 0.120267 MAX 0.172099 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.48 MB LDB: TIME 6478.45 LOAD: AVG 0.120267 MAX 0.172099 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.68 MB LDB: TIME 6478.45 LOAD: AVG 0.120267 MAX 0.172099 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6478.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6478.45 PRESSURE: 2461000 302.713 -0.493609 -212.446 -0.492798 32.6368 -93.6967 -212.447 -93.6969 -93.5351 GPRESSURE: 2461000 330.831 -78.302 -136.671 68.2199 78.4493 -49.4879 -242.292 -138.397 -88.832 PRESSAVG: 2461000 11.6358 -20.7198 18.4993 -20.7197 -23.296 29.9122 18.4992 29.9122 23.506 GPRESSAVG: 2461000 11.6424 -20.9691 18.4233 -20.4295 -23.5091 29.8984 18.9706 30.3547 23.5723 TIMING: 2461000 CPU: 6476.65, 0.00261441/step Wall: 6476.65, 0.00261441/step, 5.475 hours remaining, 212.027344 MB of memory in use. ENERGY: 2461000 650.5637 1891.1895 1879.0627 114.4142 -212574.4221 18157.8164 0.0000 0.0000 34670.8575 -155210.5182 300.1483 -189881.3756 -155111.3763 300.4325 80.6050 106.8160 562160.5443 3.9486 3.9019 PRESSURE: 2462000 -117.64 -18.8396 -45.4946 -18.8398 55.5118 83.8235 -45.4944 83.8223 145.376 GPRESSURE: 2462000 -62.565 -211.547 -35.997 58.1616 44.4821 56.1791 -10.4586 55.5545 194.473 PRESSAVG: 2462000 -21.4271 -22.4176 15.7239 -22.4176 -4.38397 3.64132 15.7239 3.64133 25.4215 GPRESSAVG: 2462000 -21.1823 -22.0058 15.3891 -23.0737 -4.55113 3.77682 15.6684 3.39956 25.502 TIMING: 2462000 CPU: 6479.25, 0.0025984/step Wall: 6479.25, 0.0025984/step, 5.44077 hours remaining, 212.230469 MB of memory in use. ENERGY: 2462000 670.3216 1858.4362 1904.1508 101.6274 -212741.2688 18306.1994 0.0000 0.0000 34753.3808 -155147.1527 300.8627 -189900.5335 -155052.8865 300.2411 27.7494 58.7968 561939.8008 -0.1298 -0.0772 PRESSURE: 2463000 -12.8649 182.275 -65.0734 182.275 -209.624 -13.3543 -65.074 -13.3544 -29.5548 GPRESSURE: 2463000 -27.5932 107.003 -73.1483 109.319 -100.364 119.302 -122.286 -41.0283 -44.8951 PRESSAVG: 2463000 -34.933 -3.879 -7.82066 -3.879 9.57928 15.5002 -7.82066 15.5001 20.4627 GPRESSAVG: 2463000 -35.2615 -3.99491 -7.98689 -3.61846 9.9015 15.4816 -7.7503 15.2805 20.5884 TIMING: 2463000 CPU: 6481.86, 0.00260218/step Wall: 6481.86, 0.00260218/step, 5.44795 hours remaining, 212.230469 MB of memory in use. ENERGY: 2463000 648.5217 1866.9602 1885.0596 112.1780 -212555.2764 17989.1976 0.0000 0.0000 34762.8910 -155290.4683 300.9450 -190053.3593 -155191.9419 300.2888 -84.0144 -57.6175 562040.9614 -1.6303 -1.5905 PRESSURE: 2464000 208.024 -26.3186 94.4106 -26.3171 97.085 -56.0541 94.4109 -56.0533 -220.261 GPRESSURE: 2464000 231.395 -7.40735 182.105 -64.6451 118.364 -18.0937 -8.78409 -89.0516 -166.487 PRESSAVG: 2464000 -12.4374 9.67453 13.8954 9.67453 37.436 -18.3227 13.8954 -18.3227 7.86008 GPRESSAVG: 2464000 -12.5307 9.25107 13.9364 10.0735 37.4599 -18.0879 14.0623 -18.0726 7.77681 TIMING: 2464000 CPU: 6484.45, 0.00259686/step Wall: 6484.45, 0.00259686/step, 5.43609 hours remaining, 212.230469 MB of memory in use. ENERGY: 2464000 610.4319 1890.3275 1893.1021 109.6968 -212545.5184 18085.6326 0.0000 0.0000 34365.8813 -155590.4462 297.5081 -189956.3275 -155494.9684 299.3337 28.2827 61.0910 562883.3659 10.9529 10.9020 LDB: ============= START OF LOAD BALANCING ============== 6488.6 LDB: ============== END OF LOAD BALANCING =============== 6488.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6488.6 LDB: ============= START OF LOAD BALANCING ============== 6488.86 LDB: Largest compute 5795 load 0.024974 is 20.8% of average load 0.120178 LDB: Average compute 0.001367 is 1.1% of average load 0.120178 LDB: TIME 6488.86 LOAD: AVG 0.120178 MAX 0.169378 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 6488.86 LOAD: AVG 0.120178 MAX 0.169378 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 6488.86 LOAD: AVG 0.120178 MAX 0.169378 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: ============== END OF LOAD BALANCING =============== 6488.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6488.87 PRESSURE: 2465000 87.6257 -44.0524 1.69674 -44.0528 188.748 16.1294 1.69674 16.1304 -123.514 GPRESSURE: 2465000 84.0966 -34.1217 4.06105 -43.4238 190.127 45.0312 -2.66217 -0.0548509 -26.193 PRESSAVG: 2465000 -3.15131 -6.90188 34.0879 -6.90189 -1.25294 -21.4218 34.0879 -21.4218 7.28959 GPRESSAVG: 2465000 -3.14539 -7.06215 33.9531 -7.22377 -1.6355 -21.2805 34.2223 -21.0381 7.31497 TIMING: 2465000 CPU: 6487.06, 0.00261092/step Wall: 6487.06, 0.00261092/step, 5.4648 hours remaining, 211.578125 MB of memory in use. ENERGY: 2465000 634.1018 1889.5628 1873.7006 96.8223 -212852.2942 18048.9212 0.0000 0.0000 34305.1834 -156004.0022 296.9826 -190309.1857 -155909.3737 298.7854 50.9532 82.6770 560554.6987 0.9618 0.8447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2465000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2465000 WRITING COORDINATES TO RESTART FILE AT STEP 2465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2466000 66.7347 -87.2925 -76.6572 -87.2913 21.4682 24.6332 -76.6573 24.6319 324.88 GPRESSURE: 2466000 33.34 -52.1125 -132.869 -133.71 23.854 49.2752 -85.1815 -45.6295 464.75 PRESSAVG: 2466000 -12.5661 -10.6665 11.6553 -10.6665 12.7302 19.2185 11.6553 19.2185 -9.841 GPRESSAVG: 2466000 -12.5293 -10.094 11.9741 -10.5076 12.8381 18.998 11.3161 18.6543 -9.93795 TIMING: 2466000 CPU: 6489.67, 0.00261018/step Wall: 6489.67, 0.00261018/step, 5.46252 hours remaining, 211.703125 MB of memory in use. ENERGY: 2466000 612.0847 1856.3918 1871.9960 101.9037 -213250.0820 18355.0960 0.0000 0.0000 34512.3603 -155940.2496 298.7762 -190452.6099 -155847.8403 298.6105 137.6943 173.9813 560992.8349 -3.2256 -3.2097 PRESSURE: 2467000 -1.36312 -33.1429 -17.5054 -33.1418 -191.71 66.3877 -17.5051 66.3884 23.5906 GPRESSURE: 2467000 50.9139 -41.5973 61.5115 -21.9262 -153.609 32.1008 -60.8384 81.0692 37.0707 PRESSAVG: 2467000 -17.5926 13.7606 -22.9028 13.7605 14.0166 -25.7012 -22.9027 -25.7013 7.71061 GPRESSAVG: 2467000 -17.7743 13.6905 -22.65 13.954 13.8904 -25.9978 -23.1955 -25.2704 7.73154 TIMING: 2467000 CPU: 6492.26, 0.00259174/step Wall: 6492.26, 0.00259174/step, 5.42321 hours remaining, 211.960938 MB of memory in use. ENERGY: 2467000 644.3615 1886.5208 1837.9960 102.5968 -212580.5986 18000.5727 0.0000 0.0000 34524.5450 -155584.0058 298.8816 -190108.5509 -155494.2988 299.0551 -56.4941 -21.8748 561626.4290 1.3782 1.2825 PRESSURE: 2468000 65.6184 -120.538 2.67017 -120.537 -243.37 20.533 2.66856 20.5336 2.73458 GPRESSURE: 2468000 108.265 -125.748 76.4011 -105.897 -186.266 30.5396 -84.2506 27.3522 -5.39603 PRESSAVG: 2468000 21.2469 -16.5029 -11.2236 -16.5029 -22.0066 -12.1988 -11.2236 -12.1988 10.3899 GPRESSAVG: 2468000 21.1358 -16.3471 -12.0701 -16.4928 -21.8538 -12.0903 -10.5281 -12.237 10.4034 TIMING: 2468000 CPU: 6494.87, 0.00260478/step Wall: 6494.87, 0.00260478/step, 5.44978 hours remaining, 211.960938 MB of memory in use. ENERGY: 2468000 666.6991 1831.2111 1848.3287 113.0435 -212732.4090 18175.6860 0.0000 0.0000 34648.2023 -155449.2383 299.9521 -190097.4406 -155355.8820 300.0076 -58.3390 -27.7990 562974.1782 3.2101 3.2285 LDB: ============= START OF LOAD BALANCING ============== 6499.01 LDB: ============== END OF LOAD BALANCING =============== 6499.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6499.01 LDB: ============= START OF LOAD BALANCING ============== 6499.28 LDB: Largest compute 5795 load 0.025583 is 21.3% of average load 0.120236 LDB: Average compute 0.001370 is 1.1% of average load 0.120236 LDB: TIME 6499.28 LOAD: AVG 0.120236 MAX 0.168205 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 6499.28 LOAD: AVG 0.120236 MAX 0.168205 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 6499.28 LOAD: AVG 0.120236 MAX 0.168205 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 6499.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6499.29 PRESSURE: 2469000 198.562 -24.9787 134.387 -24.9786 208.554 161.96 134.387 161.96 -123.506 GPRESSURE: 2469000 231.145 -89.4767 207.689 32.8129 174.681 164.02 90.5327 147.611 -27.5799 PRESSAVG: 2469000 0.877745 10.5684 -31.8192 10.5684 22.304 56.5567 -31.8192 56.5567 -23.5497 GPRESSAVG: 2469000 1.02092 10.258 -31.0321 10.6839 22.0772 56.4843 -32.3752 56.6307 -23.5233 TIMING: 2469000 CPU: 6497.48, 0.00261225/step Wall: 6497.48, 0.00261225/step, 5.46468 hours remaining, 209.531250 MB of memory in use. ENERGY: 2469000 649.1776 1873.9157 1842.8320 113.2635 -213088.0043 18285.7794 0.0000 0.0000 34383.8650 -155939.1710 297.6638 -190323.0360 -155839.9627 298.9563 94.5367 126.0820 563087.9560 -0.1226 -0.1417 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2470000 WRITING COORDINATES TO RESTART FILE AT STEP 2470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2470000 -52.7098 135.456 29.0763 135.456 278.286 -97.91 29.0766 -97.9099 -95.3118 GPRESSURE: 2470000 5.30379 228.976 50.9829 47.3371 322.305 -31.3366 50.6738 -77.044 -97.6075 PRESSAVG: 2470000 -17.8866 25.8217 4.79802 25.8216 31.9595 37.281 4.79801 37.2809 -9.80211 GPRESSAVG: 2470000 -17.8201 25.9339 4.49832 25.2377 32.0405 37.0579 5.35078 37.3731 -9.79491 TIMING: 2470000 CPU: 6500.15, 0.00266651/step Wall: 6500.15, 0.00266651/step, 5.57745 hours remaining, 209.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470000 639.1351 1851.1548 1865.3597 109.0778 -213103.0076 18261.1649 0.0000 0.0000 34478.7629 -155898.3525 298.4853 -190377.1154 -155805.2241 298.8005 43.4214 76.6669 561630.4896 1.4236 1.4752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2470000 PRESSURE: 2471000 -318.964 7.55379 3.56246 7.55391 -125.665 -78.0999 3.56313 -78.0992 -30.1358 GPRESSURE: 2471000 -244.859 -50.7141 80.434 81.7263 -76.6146 8.46972 -7.389 -21.5827 -52.6146 PRESSAVG: 2471000 -6.48242 -8.20953 26.5975 -8.2095 -12.3488 13.5101 26.5976 13.5102 0.541934 GPRESSAVG: 2471000 -6.33146 -8.2894 26.5915 -8.04471 -12.4088 13.8809 26.3833 13.266 0.631944 TIMING: 2471000 CPU: 6502.74, 0.00259589/step Wall: 6502.74, 0.00259589/step, 5.42902 hours remaining, 209.531250 MB of memory in use. ENERGY: 2471000 614.2353 1938.1423 1876.2366 103.2662 -213434.6957 18239.7328 0.0000 0.0000 34620.6725 -156042.4100 299.7138 -190663.0825 -155944.5276 298.6126 -158.2549 -124.6960 563527.9750 -6.0964 -6.0361 PRESSURE: 2472000 -337.94 -181.3 -41.0118 -181.301 93.1689 -25.6044 -41.012 -25.6043 -46.4615 GPRESSURE: 2472000 -260.452 -185.025 -16.8217 -128.822 87.2572 -19.1166 -77.547 -42.2468 -13.4691 PRESSAVG: 2472000 -15.1635 -8.03038 -2.97694 -8.03037 -26.6464 -6.32138 -2.97697 -6.32139 53.964 GPRESSAVG: 2472000 -15.3928 -8.17568 -2.85207 -8.231 -26.5263 -6.48805 -3.0641 -5.98117 54.0703 TIMING: 2472000 CPU: 6505.35, 0.00260198/step Wall: 6505.35, 0.00260198/step, 5.44103 hours remaining, 209.531250 MB of memory in use. ENERGY: 2472000 625.9104 1893.3900 1849.5151 108.5652 -212512.6324 18035.1757 0.0000 0.0000 34416.1179 -155583.9580 297.9430 -190000.0760 -155486.1853 299.1603 -97.0776 -62.2213 563265.4175 4.0514 4.0504 LDB: ============= START OF LOAD BALANCING ============== 6509.49 LDB: ============== END OF LOAD BALANCING =============== 6509.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6509.49 LDB: ============= START OF LOAD BALANCING ============== 6509.75 LDB: Largest compute 5795 load 0.024472 is 20.4% of average load 0.120087 LDB: Average compute 0.001364 is 1.1% of average load 0.120087 LDB: TIME 6509.76 LOAD: AVG 0.120087 MAX 0.169076 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 6509.76 LOAD: AVG 0.120087 MAX 0.169076 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 6509.76 LOAD: AVG 0.120087 MAX 0.169076 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6509.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6509.76 PRESSURE: 2473000 91.3261 -33.8106 -11.7303 -33.8104 -102.077 65.2223 -11.7298 65.2219 -121.34 GPRESSURE: 2473000 80.3343 -74.1012 8.24344 -53.3728 -35.8837 42.623 -87.3509 106.839 -70.9436 PRESSAVG: 2473000 -2.33525 10.4764 18.0811 10.4764 2.69945 16.4635 18.0811 16.4635 1.21939 GPRESSAVG: 2473000 -2.28432 10.6659 18.3863 10.4764 2.74317 16.2167 17.7505 16.0134 1.20152 TIMING: 2473000 CPU: 6507.96, 0.00261203/step Wall: 6507.96, 0.00261203/step, 5.46132 hours remaining, 211.382812 MB of memory in use. ENERGY: 2473000 683.4973 1852.2730 1858.2800 103.2189 -212646.0585 18078.8735 0.0000 0.0000 34444.1442 -155625.7716 298.1856 -190069.9158 -155533.3704 299.1770 -44.0303 -8.8310 563289.1792 0.5279 0.5535 PRESSURE: 2474000 -96.1757 -32.8284 -110.348 -32.8288 16.3771 66.2062 -110.347 66.2058 -126.161 GPRESSURE: 2474000 -43.7549 -33.1432 -165.741 -81.4788 22.2517 17.7638 -92.1526 81.7521 -84.5267 PRESSAVG: 2474000 -27.2657 18.23 3.86163 18.23 -2.0377 25.3138 3.86163 25.3138 25.7365 GPRESSAVG: 2474000 -27.2965 18.2869 3.60374 18.0991 -2.141 25.2689 3.79515 25.5548 25.784 TIMING: 2474000 CPU: 6510.56, 0.00260168/step Wall: 6510.56, 0.00260168/step, 5.43896 hours remaining, 211.382812 MB of memory in use. ENERGY: 2474000 653.4590 1878.9724 1866.7804 115.8107 -212845.4055 18008.6906 0.0000 0.0000 34556.9090 -155764.7834 299.1618 -190321.6924 -155680.2555 299.1406 -68.6531 -35.3433 562295.8496 -1.1890 -1.2178 PRESSURE: 2475000 52.6556 38.6398 -46.4608 38.6403 27.1748 -21.5653 -46.4612 -21.5644 153.949 GPRESSURE: 2475000 100.538 10.9564 -50.2295 85.2613 68.1826 1.33133 -71.5694 -59.9354 152.716 PRESSAVG: 2475000 28.0232 -6.03734 -0.0317801 -6.03732 -36.8263 33.2552 -0.03176 33.2552 11.186 GPRESSAVG: 2475000 27.9319 -6.14917 -0.455175 -5.9999 -36.4754 32.8757 0.00424834 33.2016 11.0932 TIMING: 2475000 CPU: 6513.17, 0.00261056/step Wall: 6513.17, 0.00261056/step, 5.45681 hours remaining, 211.382812 MB of memory in use. ENERGY: 2475000 587.9370 1917.4305 1844.1843 104.6241 -213325.0060 18334.6066 0.0000 0.0000 34854.3203 -155681.9032 301.7365 -190536.2235 -155591.6868 299.1398 77.9265 107.1457 562456.1792 0.7943 0.8499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2475000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2475000 WRITING COORDINATES TO RESTART FILE AT STEP 2475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2476000 136.797 -76.0236 37.9562 -76.0245 56.1967 132.703 37.9583 132.703 95.1065 GPRESSURE: 2476000 195.104 -82.1576 24.7767 -131.797 55.2242 108.354 58.4347 128.687 126.803 PRESSAVG: 2476000 38.7187 -20.1563 12.7378 -20.1562 -4.96571 -10.6386 12.7378 -10.6386 -19.654 GPRESSAVG: 2476000 38.7656 -20.7897 12.9316 -20.0155 -4.99961 -10.1712 12.2735 -10.5396 -19.8047 TIMING: 2476000 CPU: 6515.85, 0.00267992/step Wall: 6515.85, 0.00267992/step, 5.60103 hours remaining, 211.382812 MB of memory in use. ENERGY: 2476000 618.8777 1872.6653 1838.0246 110.3585 -213173.0274 18324.8786 0.0000 0.0000 34717.0502 -155691.1726 300.5482 -190408.2229 -155598.4390 299.4464 96.0333 125.7105 560839.3369 4.6997 4.6538 LDB: ============= START OF LOAD BALANCING ============== 6519.99 LDB: ============== END OF LOAD BALANCING =============== 6519.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6519.99 LDB: ============= START OF LOAD BALANCING ============== 6520.25 LDB: Largest compute 5795 load 0.026262 is 21.8% of average load 0.120235 LDB: Average compute 0.001365 is 1.1% of average load 0.120235 LDB: TIME 6520.25 LOAD: AVG 0.120235 MAX 0.169294 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 6520.25 LOAD: AVG 0.120235 MAX 0.169294 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 6520.25 LOAD: AVG 0.120235 MAX 0.169294 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: ============== END OF LOAD BALANCING =============== 6520.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6520.26 PRESSURE: 2477000 133.405 -28.3965 131.677 -28.3963 -150.249 -74.135 131.676 -74.135 58.4652 GPRESSURE: 2477000 127.317 -122.353 74.566 111.778 -90.4508 -147.021 222.998 -54.8742 104.998 PRESSAVG: 2477000 26.6928 -18.0284 -13.8987 -18.0284 -16.7426 1.89105 -13.8987 1.89105 -9.07075 GPRESSAVG: 2477000 26.7259 -18.0621 -14.3035 -17.9432 -16.9723 2.07072 -13.488 1.61975 -8.94709 TIMING: 2477000 CPU: 6518.45, 0.00260025/step Wall: 6518.45, 0.00260025/step, 5.43381 hours remaining, 211.585938 MB of memory in use. ENERGY: 2477000 657.0536 1912.8371 1856.0463 110.2676 -213237.4020 18168.3690 0.0000 0.0000 34535.7600 -155997.0685 298.9787 -190532.8285 -155906.9390 298.7947 13.8737 47.2882 560767.3741 0.2932 0.2688 PRESSURE: 2478000 22.8855 128.66 54.3988 128.66 196.451 -163.502 54.3992 -163.502 16.1183 GPRESSURE: 2478000 38.6175 131.375 -37.5847 109.763 266.149 -271.163 111.932 -111.333 32.0577 PRESSAVG: 2478000 -23.6324 17.736 -12.1065 17.7361 16.0299 -25.7863 -12.1065 -25.7863 12.726 GPRESSAVG: 2478000 -23.6633 18.0778 -12.0415 17.519 16.2723 -26.0537 -12.0923 -25.6779 12.7178 TIMING: 2478000 CPU: 6521.04, 0.00258489/step Wall: 6521.04, 0.00258489/step, 5.40098 hours remaining, 211.585938 MB of memory in use. ENERGY: 2478000 587.6439 1913.4377 1859.2353 102.9731 -212969.0044 18116.3656 0.0000 0.0000 34685.8448 -155703.5039 300.2780 -190389.3487 -155614.1734 299.3748 78.4848 112.2749 561566.0408 1.7079 1.7756 PRESSURE: 2479000 -18.6193 -15.4337 -35.6918 -15.4347 -76.2979 -117.544 -35.6921 -117.546 3.21271 GPRESSURE: 2479000 33.4453 -37.3922 -83.6696 8.24156 -46.8754 -160.43 -44.0403 -81.3855 6.85996 PRESSAVG: 2479000 -18.8913 -3.08453 14.9582 -3.08451 -0.413984 15.7883 14.9582 15.7883 5.23217 GPRESSAVG: 2479000 -18.747 -3.60004 14.8803 -2.48644 -0.547267 15.6631 15.1659 15.4857 5.3569 TIMING: 2479000 CPU: 6523.63, 0.00259178/step Wall: 6523.63, 0.00259178/step, 5.41466 hours remaining, 211.585938 MB of memory in use. ENERGY: 2479000 666.8087 1829.5960 1867.6117 107.6047 -213239.7003 18148.9688 0.0000 0.0000 34752.4973 -155866.6131 300.8550 -190619.1104 -155772.5589 299.1568 -30.5682 -2.1900 561331.5317 -4.6911 -4.6458 PRESSURE: 2480000 205.897 -147.58 9.69241 -147.58 -132.436 21.6078 9.69284 21.6074 86.1455 GPRESSURE: 2480000 202.987 -161.798 25.0305 -186.779 -18.1801 11.258 93.6846 107.314 76.3563 PRESSAVG: 2480000 17.1448 -14.1478 -20.9924 -14.1478 -38.2831 0.207454 -20.9924 0.207395 23.0117 GPRESSAVG: 2480000 17.1004 -14.01 -21.2146 -14.2003 -37.9987 0.550652 -20.9354 0.26924 22.8807 TIMING: 2480000 CPU: 6526.23, 0.00259804/step Wall: 6526.23, 0.00259804/step, 5.42702 hours remaining, 211.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480000 609.3448 1863.7756 1852.6892 109.6512 -213315.3835 18251.5333 0.0000 0.0000 34519.2549 -156109.1343 298.8358 -190628.3892 -156011.5885 298.7782 53.2020 87.0544 561956.4672 0.6245 0.6608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2480000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2480000 WRITING COORDINATES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6532.35 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6532.35 LDB: =============== DONE WITH MIGRATION ================ 6532.35 LDB: ============= START OF LOAD BALANCING ============== 6532.61 LDB: Largest compute 5795 load 0.025769 is 21.4% of average load 0.120237 LDB: Average compute 0.001358 is 1.1% of average load 0.120237 LDB: TIME 6532.62 LOAD: AVG 0.120237 MAX 0.169537 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.398 MB LDB: TIME 6532.62 LOAD: AVG 0.120237 MAX 0.169537 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: TIME 6532.62 LOAD: AVG 0.120237 MAX 0.169537 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: ============== END OF LOAD BALANCING =============== 6532.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6532.62 PRESSURE: 2481000 194.497 37.9685 83.1109 37.9683 439.966 45.2984 83.1123 45.2974 262.891 GPRESSURE: 2481000 281.386 9.13754 120.718 -3.81934 437.482 -43.0499 67.9998 69.485 264.06 PRESSAVG: 2481000 -13.4886 18.8489 14.4301 18.8489 11.179 -12.136 14.4301 -12.136 -1.25504 GPRESSAVG: 2481000 -13.262 19.5137 14.4723 18.6685 10.8116 -12.7914 14.0796 -11.5568 -0.99376 TIMING: 2481000 CPU: 6530.83, 0.00459999/step Wall: 6530.83, 0.00459999/step, 9.6076 hours remaining, 210.875000 MB of memory in use. ENERGY: 2481000 677.2206 1903.1378 1859.6074 104.5250 -214244.6710 18955.6761 0.0000 0.0000 34428.0458 -156316.4584 298.0462 -190744.5042 -156219.7993 297.6867 299.1179 327.6423 560062.2574 -1.1882 -1.1481 PRESSURE: 2482000 241.31 59.3715 -70.0338 59.371 3.66559 98.656 -70.0347 98.6557 136.407 GPRESSURE: 2482000 229.503 31.0665 -70.8218 78.16 109.257 98.4509 -21.3612 173.436 137.297 PRESSAVG: 2482000 -49.4784 -16.7046 -1.47328 -16.7046 36.9328 -11.0901 -1.47328 -11.09 -7.17235 GPRESSAVG: 2482000 -49.64 -17.0481 -1.87458 -16.4415 37.0721 -10.7564 -1.12635 -11.4749 -7.19478 TIMING: 2482000 CPU: 6533.42, 0.00259907/step Wall: 6533.42, 0.00259907/step, 5.42773 hours remaining, 210.875000 MB of memory in use. ENERGY: 2482000 663.8393 1851.3525 1883.6773 108.3058 -213405.7411 18325.0202 0.0000 0.0000 34627.7091 -155945.8369 299.7747 -190573.5461 -155854.6337 297.9308 127.1277 158.6852 560124.9085 -6.5727 -6.5876 PRESSURE: 2483000 -377.587 41.2061 133.971 41.205 -266.068 -149.341 133.97 -149.341 -375.401 GPRESSURE: 2483000 -304.867 37.4332 176.754 150.694 -250.077 -134.722 104.315 -92.4164 -353.81 PRESSAVG: 2483000 -38.2045 19.2508 -3.2929 19.2508 15.5079 13.3154 -3.29293 13.3154 10.9183 GPRESSAVG: 2483000 -38.0289 19.2975 -2.86003 19.0318 15.1864 13.5104 -3.6115 13.2274 11.0639 TIMING: 2483000 CPU: 6536.03, 0.00260153/step Wall: 6536.03, 0.00260153/step, 5.43214 hours remaining, 210.875000 MB of memory in use. ENERGY: 2483000 666.0603 1869.9848 1855.4664 96.7366 -212699.8153 17833.3356 0.0000 0.0000 34669.8956 -155708.3359 300.1400 -190378.2315 -155616.3464 298.7932 -339.6851 -302.9182 563401.8216 -3.9261 -3.9262 PRESSURE: 2484000 141.913 183.656 -143.451 183.655 -76.8967 -9.40595 -143.451 -9.40571 63.9163 GPRESSURE: 2484000 171.626 171.881 -178.723 156.32 -51.0391 -0.025919 -92.1769 -62.3378 102.137 PRESSAVG: 2484000 10.9107 56.4113 10.3551 56.4113 -14.3569 29.2745 10.3551 29.2746 28.9997 GPRESSAVG: 2484000 11.0749 56.1107 10.3124 56.8017 -14.4737 29.0314 10.3129 29.3202 28.9315 TIMING: 2484000 CPU: 6538.64, 0.00261229/step Wall: 6538.64, 0.00261229/step, 5.45387 hours remaining, 210.875000 MB of memory in use. ENERGY: 2484000 628.1361 1922.7989 1859.6605 109.2156 -213103.5747 18187.6380 0.0000 0.0000 34574.4094 -155821.7161 299.3133 -190396.1256 -155721.6297 299.3568 42.9775 74.2414 560796.8972 8.5178 8.5109 LDB: ============= START OF LOAD BALANCING ============== 6542.78 LDB: ============== END OF LOAD BALANCING =============== 6542.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6542.78 LDB: ============= START OF LOAD BALANCING ============== 6543.04 LDB: Largest compute 5795 load 0.025700 is 21.4% of average load 0.120225 LDB: Average compute 0.001364 is 1.1% of average load 0.120225 LDB: TIME 6543.05 LOAD: AVG 0.120225 MAX 0.172279 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 6543.05 LOAD: AVG 0.120225 MAX 0.172279 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 6543.05 LOAD: AVG 0.120225 MAX 0.172279 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6543.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6543.05 PRESSURE: 2485000 -171.672 -216.725 -67.8397 -216.725 -72.2045 -38.8257 -67.8399 -38.8244 83.8961 GPRESSURE: 2485000 -146.684 -183.933 -20.6943 -167.824 -33.6912 -101.064 -55.1967 61.6308 109.248 PRESSAVG: 2485000 11.6704 17.4795 -32.6856 17.4795 8.59987 -11.562 -32.6856 -11.562 -8.07452 GPRESSAVG: 2485000 11.2782 17.4801 -32.3027 17.2359 8.98544 -12.0299 -32.6954 -11.2182 -8.10703 TIMING: 2485000 CPU: 6541.25, 0.00260776/step Wall: 6541.25, 0.00260776/step, 5.44371 hours remaining, 210.945312 MB of memory in use. ENERGY: 2485000 624.9494 1922.3112 1819.2547 106.6243 -213433.1566 18330.4349 0.0000 0.0000 34702.5539 -155927.0282 300.4227 -190629.5821 -155826.9569 298.8560 -53.3269 -23.7091 563272.4330 4.0653 4.0522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2485000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2485000 WRITING COORDINATES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2486000 130.854 -11.9671 -34.9106 -11.9678 159.483 -3.32218 -34.9105 -3.32208 52.4082 GPRESSURE: 2486000 176.128 -78.059 -98.2074 35.018 158.612 61.0152 -41.6497 50.8661 102.065 PRESSAVG: 2486000 13.7298 35.6237 14.7197 35.6237 -4.63042 -41.0798 14.7197 -41.0798 1.07126 GPRESSAVG: 2486000 13.8396 35.6202 14.6679 35.2769 -4.78095 -40.4951 14.1921 -41.2425 1.15828 TIMING: 2486000 CPU: 6544.06, 0.00281344/step Wall: 6544.06, 0.00281344/step, 5.87227 hours remaining, 211.070312 MB of memory in use. ENERGY: 2486000 620.3892 1909.7585 1863.5000 116.8669 -212696.4242 18180.6117 0.0000 0.0000 34718.1836 -155287.1144 300.5580 -190005.2980 -155192.1118 299.6382 114.2484 145.6019 561839.7562 3.3902 3.4056 PRESSURE: 2487000 133.127 -135.24 84.5484 -135.24 130.555 134.701 84.5484 134.701 -56.5126 GPRESSURE: 2487000 192.523 -230.773 139.81 -70.6978 140.796 113.272 92.1466 182.152 -27.8959 PRESSAVG: 2487000 25.7157 3.60922 7.55163 3.60928 -4.7375 32.9037 7.55157 32.9037 -5.56801 GPRESSAVG: 2487000 25.622 3.39235 7.80503 4.18159 -4.20513 32.6697 7.84706 32.9237 -5.87485 TIMING: 2487000 CPU: 6546.66, 0.00260449/step Wall: 6546.66, 0.00260449/step, 5.43543 hours remaining, 211.070312 MB of memory in use. ENERGY: 2487000 632.1827 1896.0029 1883.9574 90.8342 -213013.3235 18326.3884 0.0000 0.0000 34583.1904 -155600.7676 299.3893 -190183.9580 -155507.1748 299.9003 69.0565 101.8077 560461.6935 5.1367 5.1807 PRESSURE: 2488000 82.1048 -70.6934 -153.047 -70.6937 -87.8931 91.1566 -153.047 91.1567 -98.9571 GPRESSURE: 2488000 88.7749 -85.9356 -158.85 -105.877 -30.6544 129.724 -144.855 36.2715 -69.65 PRESSAVG: 2488000 26.5654 -30.0982 10.314 -30.0982 6.2585 18.0394 10.314 18.0394 -8.47924 GPRESSAVG: 2488000 26.7105 -29.4351 10.0702 -30.4378 6.01156 18.1841 10.6708 18.1967 -8.31203 TIMING: 2488000 CPU: 6549.27, 0.00260472/step Wall: 6549.27, 0.00260472/step, 5.43518 hours remaining, 211.070312 MB of memory in use. ENERGY: 2488000 611.3978 1824.6818 1853.9036 108.2715 -213206.9845 18186.5181 0.0000 0.0000 34875.0301 -155747.1816 301.9158 -190622.2117 -155649.5379 299.5160 -34.9151 -3.8431 560908.1681 8.1149 8.1367 LDB: ============= START OF LOAD BALANCING ============== 6553.41 LDB: ============== END OF LOAD BALANCING =============== 6553.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6553.41 LDB: ============= START OF LOAD BALANCING ============== 6553.67 LDB: Largest compute 5795 load 0.023653 is 19.7% of average load 0.120170 LDB: Average compute 0.001363 is 1.1% of average load 0.120170 LDB: TIME 6553.68 LOAD: AVG 0.12017 MAX 0.171941 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.426 MB LDB: TIME 6553.68 LOAD: AVG 0.12017 MAX 0.171941 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.625 MB LDB: TIME 6553.68 LOAD: AVG 0.12017 MAX 0.171941 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6553.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6553.68 PRESSURE: 2489000 -5.69294 132.797 146.082 132.797 -60.2734 26.2118 146.082 26.2112 -302.08 GPRESSURE: 2489000 7.42109 198.268 178.287 89.7503 -48.9558 46.5365 162.773 23.7514 -236.762 PRESSAVG: 2489000 -6.77888 8.68443 18.4408 8.68445 0.909527 15.3863 18.4407 15.3863 12.771 GPRESSAVG: 2489000 -6.66456 8.41287 18.9474 9.01101 0.761951 15.4533 18.5479 15.4996 12.6503 TIMING: 2489000 CPU: 6551.88, 0.00260759/step Wall: 6551.88, 0.00260759/step, 5.44046 hours remaining, 210.757812 MB of memory in use. ENERGY: 2489000 654.4703 1884.3145 1863.4874 103.7893 -212530.4866 17726.6921 0.0000 0.0000 34792.6802 -155505.0528 301.2029 -190297.7330 -155415.1434 299.6976 -122.6821 -92.7655 563248.1393 2.3005 2.2492 PRESSURE: 2490000 -234.584 -90.2916 8.65891 -90.2915 -225.201 45.5545 8.65836 45.5537 -67.5344 GPRESSURE: 2490000 -260.654 2.0081 74.9435 -158.992 -112.51 13.4095 -36.7378 51.1195 -64.0143 PRESSAVG: 2490000 -13.814 -0.171328 33.5928 -0.171304 -11.4786 -1.55767 33.5928 -1.55768 31.4801 GPRESSAVG: 2490000 -14.1575 0.209108 33.1416 -0.386484 -11.2023 -2.01357 33.4109 -1.58189 31.498 TIMING: 2490000 CPU: 6554.49, 0.00261267/step Wall: 6554.49, 0.00261267/step, 5.45032 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490000 624.1244 1847.8730 1854.4746 102.2289 -212798.8823 17835.0555 0.0000 0.0000 34736.6439 -155798.4820 300.7178 -190535.1259 -155697.9313 299.2782 -175.7731 -145.7262 562001.2484 2.0625 2.0461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2490000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2490000 WRITING COORDINATES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2491000 -261.688 157.576 43.981 157.576 72.8127 129.985 43.9818 129.986 10.7559 GPRESSURE: 2491000 -211.728 213.203 20.6472 162.94 89.2524 107.622 74.272 166.343 40.7378 PRESSAVG: 2491000 -13.6583 8.96021 -0.86704 8.96025 -19.9914 5.54812 -0.867039 5.54809 33.2001 GPRESSAVG: 2491000 -13.8766 9.0539 -0.200366 8.87079 -20.1207 6.06475 -1.15971 5.60067 33.3435 TIMING: 2491000 CPU: 6557.13, 0.00264184/step Wall: 6557.13, 0.00264184/step, 5.51044 hours remaining, 210.757812 MB of memory in use. ENERGY: 2491000 636.8368 1849.2176 1851.4567 102.7399 -212601.3409 18144.6866 0.0000 0.0000 34525.2750 -155491.1283 298.8880 -190016.4033 -155398.3043 299.2750 -59.3730 -27.2461 562577.6488 -0.1499 -0.2179 PRESSURE: 2492000 132.082 104.702 -10.7166 104.702 -165.679 12.6265 -10.717 12.6273 133.488 GPRESSURE: 2492000 149.72 154.1 -2.60787 28.6568 -141.558 73.4277 19.6282 0.803581 184.264 PRESSAVG: 2492000 7.49107 -11.7801 12.7484 -11.7801 6.90508 -6.302 12.7484 -6.30199 -4.4036 GPRESSAVG: 2492000 7.25577 -12.4327 12.5657 -11.1137 7.11576 -7.04048 13.0645 -6.09378 -4.45979 TIMING: 2492000 CPU: 6559.74, 0.00260791/step Wall: 6559.74, 0.00260791/step, 5.43894 hours remaining, 210.757812 MB of memory in use. ENERGY: 2492000 626.0645 1945.1113 1843.2889 118.5260 -212978.3568 18223.4153 0.0000 0.0000 34448.0478 -155773.9030 298.2194 -190221.9508 -155690.9993 299.1175 33.2969 64.1422 563067.6255 3.3308 3.3039 LDB: ============= START OF LOAD BALANCING ============== 6563.88 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6563.88 LDB: =============== DONE WITH MIGRATION ================ 6563.88 LDB: ============= START OF LOAD BALANCING ============== 6564.15 LDB: Largest compute 5796 load 0.024607 is 20.5% of average load 0.120135 LDB: Average compute 0.001365 is 1.1% of average load 0.120135 LDB: TIME 6564.15 LOAD: AVG 0.120135 MAX 0.168546 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 6564.15 LOAD: AVG 0.120135 MAX 0.168546 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 6564.15 LOAD: AVG 0.120135 MAX 0.168546 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: ============== END OF LOAD BALANCING =============== 6564.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6564.16 PRESSURE: 2493000 -241.243 133.43 96.4085 133.428 -80.1871 -97.4339 96.4086 -97.4354 -181.172 GPRESSURE: 2493000 -167.331 51.5565 107.01 185.292 -72.6617 -139.28 103.706 -68.7256 -164.109 PRESSAVG: 2493000 9.40865 21.0633 26.8005 21.0634 -9.08816 23.0582 26.8005 23.0582 31.4865 GPRESSAVG: 2493000 9.77187 21.9921 27.2461 20.8336 -9.53123 23.6063 26.4496 22.8228 31.3951 TIMING: 2493000 CPU: 6562.35, 0.00261508/step Wall: 6562.35, 0.00261508/step, 5.45316 hours remaining, 210.304688 MB of memory in use. ENERGY: 2493000 649.9739 1885.2182 1845.0462 106.4515 -212568.1984 17825.5618 0.0000 0.0000 34600.6334 -155655.3134 299.5403 -190255.9468 -155567.1314 299.0227 -167.5341 -134.7008 562260.4963 10.6023 10.5453 PRESSURE: 2494000 -67.7191 112.23 23.1191 112.23 266.56 -31.959 23.118 -31.9593 180.106 GPRESSURE: 2494000 -47.3706 79.8282 19.1734 126.845 267.97 -3.36505 24.5707 -66.3593 255.764 PRESSAVG: 2494000 -17.5171 -26.6427 -15.3388 -26.6427 15.5504 -19.9626 -15.3388 -19.9625 20.1062 GPRESSAVG: 2494000 -17.4174 -26.9839 -15.7456 -26.6405 15.6136 -20.5643 -14.7145 -19.3974 20.1789 TIMING: 2494000 CPU: 6564.95, 0.00259566/step Wall: 6564.95, 0.00259566/step, 5.41195 hours remaining, 210.304688 MB of memory in use. ENERGY: 2494000 657.1918 1887.1196 1822.5173 101.6336 -213306.8467 18452.8478 0.0000 0.0000 34557.1520 -155828.3848 299.1639 -190385.5368 -155734.2431 298.7217 126.3153 158.7878 561950.7154 6.0465 6.1250 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2495000 WRITING COORDINATES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2495000 -172.351 91.7284 -48.3255 91.7281 -153.995 87.9712 -48.3242 87.972 -9.84005 GPRESSURE: 2495000 -135.153 80.1807 -143.301 92.1119 -120.661 112.096 -38.3134 13.2568 17.8537 PRESSAVG: 2495000 -8.94252 22.5394 -27.8114 22.5394 18.5591 2.7963 -27.8114 2.79631 -16.8086 GPRESSAVG: 2495000 -9.16756 22.6057 -27.4174 22.4963 18.6526 2.3743 -28.225 2.49444 -16.9313 TIMING: 2495000 CPU: 6567.56, 0.00260682/step Wall: 6567.56, 0.00260682/step, 5.43451 hours remaining, 210.304688 MB of memory in use. ENERGY: 2495000 667.1376 1847.0851 1863.8411 106.0757 -212487.9831 17998.2722 0.0000 0.0000 34625.7448 -155379.8266 299.7577 -190005.5714 -155276.6588 299.6386 -112.0620 -79.3200 562263.5409 -2.3974 -2.4821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2495000 WRITING VELOCITIES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2496000 -35.5513 66.5525 133.619 66.5527 -286.035 -48.2978 133.619 -48.2985 -287.112 GPRESSURE: 2496000 -41.4168 62.7902 79.4013 93.6688 -238.748 -126.946 131.649 -26.159 -236.342 PRESSAVG: 2496000 12.5612 -5.75144 35.9554 -5.75145 -10.4789 16.416 35.9554 16.416 2.99941 GPRESSAVG: 2496000 12.6017 -5.88244 35.9909 -5.85638 -10.3001 17.213 36.0308 16.2568 2.67805 TIMING: 2496000 CPU: 6570.17, 0.00261728/step Wall: 6570.17, 0.00261728/step, 5.45557 hours remaining, 210.304688 MB of memory in use. ENERGY: 2496000 631.6098 1877.4963 1851.3773 97.0116 -212401.1356 17798.6851 0.0000 0.0000 34736.7610 -155408.1945 300.7188 -190144.9554 -155315.2412 299.7576 -202.8993 -172.1690 564576.0457 1.6939 1.6599 LDB: ============= START OF LOAD BALANCING ============== 6574.32 LDB: ============== END OF LOAD BALANCING =============== 6574.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6574.32 LDB: ============= START OF LOAD BALANCING ============== 6574.58 LDB: Largest compute 5796 load 0.024704 is 20.5% of average load 0.120276 LDB: Average compute 0.001368 is 1.1% of average load 0.120276 LDB: TIME 6574.59 LOAD: AVG 0.120276 MAX 0.171524 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 6574.59 LOAD: AVG 0.120276 MAX 0.171524 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 6574.59 LOAD: AVG 0.120276 MAX 0.171524 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6574.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6574.59 PRESSURE: 2497000 22.9469 -82.3685 68.6353 -82.3697 99.7761 -32.936 68.6356 -32.936 81.7462 GPRESSURE: 2497000 59.3709 -129.852 -20.8452 -40.9883 98.3763 -51.8228 108.811 12.707 140.772 PRESSAVG: 2497000 2.7289 -1.55232 34.1282 -1.55237 -24.0015 1.61276 34.1283 1.61274 16.3358 GPRESSAVG: 2497000 2.52322 -1.20767 33.7321 -1.68024 -24.3428 1.76437 34.4672 1.73925 16.8362 TIMING: 2497000 CPU: 6572.79, 0.00261536/step Wall: 6572.79, 0.00261536/step, 5.45085 hours remaining, 212.039062 MB of memory in use. ENERGY: 2497000 645.7071 1929.1610 1843.6952 108.9102 -213172.7199 18284.5073 0.0000 0.0000 34754.7490 -155605.9902 300.8745 -190360.7392 -155508.2782 300.2605 68.1564 99.5064 561053.3054 -1.6456 -1.6611 PRESSURE: 2498000 -256.497 149.353 40.0246 149.353 -74.5081 -9.02788 40.0262 -9.02736 -263.945 GPRESSURE: 2498000 -260.332 -3.4295 76.7607 217.512 -43.6909 -4.67765 -39.1864 16.2514 -186.318 PRESSAVG: 2498000 -14.8184 -11.5697 30.2387 -11.5697 35.7026 1.06606 30.2387 1.06604 -32.8073 GPRESSAVG: 2498000 -14.8413 -11.5198 30.1969 -11.7283 36.2389 0.648411 30.2683 0.837414 -32.9904 TIMING: 2498000 CPU: 6575.38, 0.00259618/step Wall: 6575.38, 0.00259618/step, 5.41015 hours remaining, 212.039062 MB of memory in use. ENERGY: 2498000 659.8116 1959.2853 1876.9862 98.1597 -212345.8124 17814.3412 0.0000 0.0000 34379.3433 -155557.8852 297.6246 -189937.2284 -155461.6093 299.5167 -198.3168 -163.4470 564167.8647 -3.9744 -3.8643 PRESSURE: 2499000 -28.9399 -22.3128 -157.506 -22.313 -71.864 -102.637 -157.506 -102.637 23.6489 GPRESSURE: 2499000 -61.1537 -34.3111 -94.2823 -69.5149 22.9972 -63.3282 -181.281 -122.875 46.5807 PRESSAVG: 2499000 19.1895 19.9558 7.06643 19.9558 -7.40696 6.56627 7.06645 6.56626 10.7797 GPRESSAVG: 2499000 19.4221 19.4348 7.3107 20.5542 -7.37341 6.56431 7.00192 6.36725 10.6775 TIMING: 2499000 CPU: 6577.99, 0.00260437/step Wall: 6577.99, 0.00260437/step, 5.4265 hours remaining, 212.039062 MB of memory in use. ENERGY: 2499000 647.1854 1912.6514 1865.7129 110.6522 -212765.6570 18047.6661 0.0000 0.0000 34534.5859 -155647.2031 298.9686 -190181.7890 -155556.9135 299.8074 -25.7183 2.8081 561821.3300 7.5208 7.5754 PRESSURE: 2500000 -3.47007 -84.1216 23.205 -84.1228 36.4261 -25.8729 23.2042 -25.8745 17.2267 GPRESSURE: 2500000 8.62013 -161.984 -24.6274 -49.8667 78.825 38.1406 66.2942 -40.0809 56.3047 PRESSAVG: 2500000 10.0537 2.35338 24.5552 2.35339 0.451631 -2.19661 24.5552 -2.19658 0.499273 GPRESSAVG: 2500000 9.78129 2.66243 24.6635 2.43986 0.653497 -1.95573 24.2723 -2.19723 0.584778 TIMING: 2500000 CPU: 6580.59, 0.00260305/step Wall: 6580.59, 0.00260305/step, 5.42301 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500000 627.0668 1851.7480 1816.4486 98.9582 -212765.7869 18209.3924 0.0000 0.0000 34268.8657 -155893.3072 296.6682 -190162.1729 -155798.0650 299.1578 16.7276 47.9166 561175.3930 3.6682 3.6732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2500000 WRITING COORDINATES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6585.03 LDB: ============== END OF LOAD BALANCING =============== 6585.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6585.03 LDB: ============= START OF LOAD BALANCING ============== 6585.29 LDB: Largest compute 5795 load 0.023511 is 19.5% of average load 0.120278 LDB: Average compute 0.001362 is 1.1% of average load 0.120278 LDB: TIME 6585.3 LOAD: AVG 0.120278 MAX 0.172746 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 6585.3 LOAD: AVG 0.120278 MAX 0.172746 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 6585.3 LOAD: AVG 0.120278 MAX 0.172746 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6585.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6585.3 PRESSURE: 2501000 85.8578 161.748 52.2389 161.747 110.547 -178.658 52.2372 -178.656 -136.358 GPRESSURE: 2501000 120.331 174.602 106.736 189.86 148.189 -151.24 30.0546 -120.583 -112.762 PRESSAVG: 2501000 1.29157 -29.8451 2.37537 -29.8451 2.1182 5.5089 2.37533 5.50891 2.5707 GPRESSAVG: 2501000 1.47823 -30.2014 2.66844 -29.9406 1.67541 5.85188 3.00085 5.0875 2.44445 TIMING: 2501000 CPU: 6583.51, 0.00291846/step Wall: 6583.51, 0.00291846/step, 6.07932 hours remaining, 212.417969 MB of memory in use. ENERGY: 2501000 661.8645 1892.4181 1871.0173 110.4460 -212955.1274 18225.5111 0.0000 0.0000 34349.8598 -155844.0105 297.3694 -190193.8703 -155752.0378 298.7271 20.0154 51.9191 562755.3643 1.9935 1.8660 PRESSURE: 2502000 250.774 -92.821 -2.57095 -92.8215 -1.79277 82.8265 -2.57128 82.8268 68.3922 GPRESSURE: 2502000 295.218 -65.2681 -10.266 -31.3459 28.9523 113.44 113.124 43.3828 91.8797 PRESSAVG: 2502000 27.1005 -22.462 20.8709 -22.462 14.4332 4.73844 20.871 4.73842 -49.9659 GPRESSAVG: 2502000 26.8532 -22.3678 20.7128 -22.232 14.9381 3.96841 20.5582 5.66408 -50.1301 TIMING: 2502000 CPU: 6586.11, 0.0025995/step Wall: 6586.11, 0.0025995/step, 5.41417 hours remaining, 212.417969 MB of memory in use. ENERGY: 2502000 654.8498 1877.4035 1870.3281 101.6556 -213248.2393 18371.0590 0.0000 0.0000 34665.0752 -155707.8683 300.0982 -190372.9434 -155608.5477 298.7891 105.7911 138.6834 562209.4414 -2.8107 -2.7796 PRESSURE: 2503000 163.406 -45.7317 120.525 -45.733 -44.9795 28.1796 120.524 28.1779 -183.838 GPRESSURE: 2503000 168.178 -45.1764 90.1322 -63.1949 -6.56935 5.89578 145.981 73.403 -119.253 PRESSAVG: 2503000 9.72434 -1.10958 -36.3194 -1.10962 -4.87564 0.636114 -36.3195 0.636079 -12.6491 GPRESSAVG: 2503000 9.82932 -1.01526 -36.6133 -1.19361 -4.63549 0.733472 -35.767 0.778494 -12.7444 TIMING: 2503000 CPU: 6588.71, 0.00260049/step Wall: 6588.71, 0.00260049/step, 5.41553 hours remaining, 212.417969 MB of memory in use. ENERGY: 2503000 618.8675 1912.5400 1858.1917 107.2632 -213011.1202 18026.6907 0.0000 0.0000 34582.4996 -155905.0676 299.3834 -190487.5671 -155810.4656 299.0398 -21.8038 14.1185 561141.9684 -2.6001 -2.5169 PRESSURE: 2504000 -69.2222 -223.998 -35.0452 -223.998 -28.8959 18.9048 -35.0446 18.9047 -44.4756 GPRESSURE: 2504000 -30.9651 -299.124 39.8636 -197.586 2.6683 -32.2175 -66.6826 97.9467 -20.9979 PRESSAVG: 2504000 -2.02596 -18.4762 21.8516 -18.4761 -40.0166 2.76651 21.8516 2.76652 21.9333 GPRESSAVG: 2504000 -1.96223 -18.6533 22.4628 -18.8661 -40.3319 3.13057 21.1732 2.63292 22.1809 TIMING: 2504000 CPU: 6591.32, 0.00260651/step Wall: 6591.32, 0.00260651/step, 5.42733 hours remaining, 212.417969 MB of memory in use. ENERGY: 2504000 656.3780 1930.1137 1871.2085 119.5434 -213120.3662 18261.2193 0.0000 0.0000 34782.2198 -155499.6835 301.1123 -190281.9033 -155399.0599 299.1034 -47.5312 -16.4316 562772.6735 -6.7031 -6.7044 LDB: ============= START OF LOAD BALANCING ============== 6595.46 LDB: ============== END OF LOAD BALANCING =============== 6595.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6595.47 LDB: ============= START OF LOAD BALANCING ============== 6595.73 LDB: Largest compute 5795 load 0.024303 is 20.2% of average load 0.120169 LDB: Average compute 0.001366 is 1.1% of average load 0.120169 LDB: TIME 6595.73 LOAD: AVG 0.120169 MAX 0.172971 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 6595.73 LOAD: AVG 0.120169 MAX 0.172971 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 6595.73 LOAD: AVG 0.120169 MAX 0.172971 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: ============== END OF LOAD BALANCING =============== 6595.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6595.74 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2505000 WRITING COORDINATES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2505000 314.181 -11.0577 33.5372 -11.059 -106.61 -176.218 33.5378 -176.219 138.797 GPRESSURE: 2505000 385.471 49.0708 146.166 -60.1564 -67.9965 -204.788 -23.5666 -88.7732 111.636 PRESSAVG: 2505000 14.6257 11.2737 7.14711 11.2737 13.8409 2.771 7.14712 2.77101 -5.36775 GPRESSAVG: 2505000 14.7617 11.6608 6.76543 11.3084 14.1185 2.62457 7.32185 2.74332 -5.63812 TIMING: 2505000 CPU: 6594.42, 0.00310725/step Wall: 6594.42, 0.00310725/step, 6.46911 hours remaining, 210.816406 MB of memory in use. ENERGY: 2505000 597.0417 1878.7217 1873.4279 113.1101 -213215.9955 18210.8967 0.0000 0.0000 34539.9516 -156002.8460 299.0150 -190542.7975 -155902.8574 299.2386 115.4560 143.0367 559932.3770 7.6996 7.7474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2505000 PRESSURE: 2506000 -275.736 62.2214 -0.732381 62.2223 -57.6679 -23.6067 -0.731001 -23.6061 -66.5565 GPRESSURE: 2506000 -252.273 83.3347 -6.37894 60.8401 -27.8683 -5.14747 -22.2037 -106.621 -26.5471 PRESSAVG: 2506000 -9.30653 26.1414 13.365 26.1413 34.2726 -34.2122 13.365 -34.2123 -14.8441 GPRESSAVG: 2506000 -9.44004 25.9431 13.3744 26.4067 34.1258 -34.5199 13.2413 -33.9712 -14.5227 TIMING: 2506000 CPU: 6597.04, 0.00261953/step Wall: 6597.04, 0.00261953/step, 5.45299 hours remaining, 210.816406 MB of memory in use. ENERGY: 2506000 648.1637 1889.0738 1852.0830 103.8232 -212536.2658 17975.4643 0.0000 0.0000 34477.8181 -155589.8395 298.4771 -190067.6576 -155490.0744 299.5992 -133.3202 -102.2293 561655.1451 3.3740 3.3877 PRESSURE: 2507000 -3.32147 -7.78898 37.4708 -7.78977 2.54676 -11.3191 37.4703 -11.3199 -89.3475 GPRESSURE: 2507000 35.9249 -57.8657 28.8426 102.353 28.8755 -2.6148 18.3305 50.3854 -71.8955 PRESSAVG: 2507000 -11.8978 -5.09519 21.5102 -5.0952 -7.65024 -22.9313 21.5102 -22.9314 7.33752 GPRESSAVG: 2507000 -11.5682 -5.00967 21.8511 -4.85611 -7.82845 -22.5287 21.3831 -23.1779 7.19342 TIMING: 2507000 CPU: 6599.65, 0.00260852/step Wall: 6599.65, 0.00260852/step, 5.42934 hours remaining, 210.816406 MB of memory in use. ENERGY: 2507000 633.8697 1880.6304 1880.3782 107.2819 -212739.1040 18011.5270 0.0000 0.0000 34510.1009 -155715.3159 298.7566 -190225.4168 -155622.7600 299.0992 -30.0407 -2.3650 561321.8825 -4.0702 -4.0678 PRESSURE: 2508000 30.6159 -80.6197 -7.15829 -80.6187 -244.281 -65.1806 -7.15882 -65.1817 9.38439 GPRESSURE: 2508000 68.2587 -180.314 -28.8637 -20.6761 -174.302 7.09294 22.1059 -127.027 -9.59754 PRESSAVG: 2508000 56.5293 13.883 9.13676 13.8829 -41.3202 -2.86463 9.13675 -2.86462 -1.08346 GPRESSAVG: 2508000 56.4462 13.6421 8.89654 14.2394 -41.2918 -3.24727 9.20287 -2.51359 -0.980774 TIMING: 2508000 CPU: 6602.26, 0.0026077/step Wall: 6602.26, 0.0026077/step, 5.42691 hours remaining, 210.816406 MB of memory in use. ENERGY: 2508000 679.0406 1898.4911 1862.0593 100.0812 -212842.0110 18076.9072 0.0000 0.0000 34514.4009 -155711.0307 298.7938 -190225.4316 -155608.9253 299.1824 -68.0934 -38.5468 561489.4609 4.7086 4.7246 LDB: ============= START OF LOAD BALANCING ============== 6606.41 LDB: ============== END OF LOAD BALANCING =============== 6606.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6606.41 LDB: ============= START OF LOAD BALANCING ============== 6606.67 LDB: Largest compute 5796 load 0.025085 is 20.8% of average load 0.120330 LDB: Average compute 0.001361 is 1.1% of average load 0.120330 LDB: TIME 6606.67 LOAD: AVG 0.12033 MAX 0.169315 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 6606.67 LOAD: AVG 0.12033 MAX 0.169315 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.754 MB LDB: TIME 6606.67 LOAD: AVG 0.12033 MAX 0.169315 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.754 MB LDB: ============== END OF LOAD BALANCING =============== 6606.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6606.68 PRESSURE: 2509000 -158.802 117.143 66.6003 117.144 -256.876 172.466 66.6015 172.465 -456.424 GPRESSURE: 2509000 -162.42 94.382 103.91 79.9453 -205.173 143.869 23.9788 219.795 -400.689 PRESSAVG: 2509000 7.64183 -2.56047 9.30429 -2.56051 1.33141 16.1834 9.30427 16.1834 2.2981 GPRESSAVG: 2509000 7.6528 -2.34476 9.17169 -2.6471 1.24057 16.31 9.42344 16.2247 2.33472 TIMING: 2509000 CPU: 6604.87, 0.00261463/step Wall: 6604.87, 0.00261463/step, 5.44061 hours remaining, 212.039062 MB of memory in use. ENERGY: 2509000 617.5344 1908.6643 1865.8119 114.0710 -212270.5650 17682.9360 0.0000 0.0000 34516.5041 -155565.0432 298.8120 -190081.5473 -155470.5371 299.3815 -290.7007 -256.0939 564245.6557 3.7571 3.7427 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2510000 WRITING COORDINATES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2510000 -12.2342 109.474 150.354 109.474 226.623 7.64049 150.355 7.64036 341.264 GPRESSURE: 2510000 68.4626 10.0181 133.6 164.985 266.53 40.1056 133.918 49.3972 312.705 PRESSAVG: 2510000 6.64976 10.8435 11.2568 10.8435 14.3554 45.2927 11.2567 45.2927 -17.3103 GPRESSAVG: 2510000 6.54713 10.8628 11.3073 10.6032 14.5449 45.7089 11.0661 45.1624 -17.2009 TIMING: 2510000 CPU: 6607.5, 0.00262877/step Wall: 6607.5, 0.00262877/step, 5.4693 hours remaining, 212.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510000 619.2169 1902.7607 1854.5563 119.0837 -212851.4918 18354.9669 0.0000 0.0000 34549.1566 -155451.7506 299.0947 -190000.9073 -155355.4048 299.7475 185.2174 215.8991 562173.9810 1.2316 1.2970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2510000 PRESSURE: 2511000 -176.268 -93.9532 11.1711 -93.9522 151.048 91.5365 11.17 91.5377 207.312 GPRESSURE: 2511000 -167.674 -47.5037 30.9382 -139.27 198.16 136.736 22.9464 81.1722 244.765 PRESSAVG: 2511000 15.8457 4.28697 6.87282 4.28701 19.8197 14.1313 6.87283 14.1313 -14.1612 GPRESSAVG: 2511000 16.1542 4.08045 7.20658 4.30612 19.6803 14.0022 6.8187 14.7317 -14.3852 TIMING: 2511000 CPU: 6610.12, 0.00261165/step Wall: 6610.12, 0.00261165/step, 5.43296 hours remaining, 212.242188 MB of memory in use. ENERGY: 2511000 664.3656 1923.1611 1879.4319 119.1166 -213025.4694 18237.9904 0.0000 0.0000 34492.5482 -155708.8556 298.6046 -190201.4038 -155612.9664 299.6000 60.6972 91.7503 560306.4141 7.1681 7.1497 PRESSURE: 2512000 20.8893 -128.124 -139.351 -128.124 92.0553 137.755 -139.35 137.753 9.0437 GPRESSURE: 2512000 75.291 -14.2597 -190.605 -175.613 91.415 24.1619 -77.0149 126.941 42.1649 PRESSAVG: 2512000 -11.0543 -0.87201 -16.8366 -0.872017 31.6348 2.43913 -16.8366 2.43915 -23.1022 GPRESSAVG: 2512000 -11.0775 -0.364112 -17.103 -0.993885 31.8551 2.05152 -16.6135 2.18349 -22.8876 TIMING: 2512000 CPU: 6612.71, 0.00259704/step Wall: 6612.71, 0.00259704/step, 5.40184 hours remaining, 212.242188 MB of memory in use. ENERGY: 2512000 630.9775 1886.3011 1851.5922 114.1203 -212839.0213 18100.8912 0.0000 0.0000 34594.5257 -155660.6134 299.4875 -190255.1390 -155559.5504 299.1523 40.6628 69.6236 561572.2438 -0.8406 -0.7033 LDB: ============= START OF LOAD BALANCING ============== 6616.86 LDB: ============== END OF LOAD BALANCING =============== 6616.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6616.86 LDB: ============= START OF LOAD BALANCING ============== 6617.12 LDB: Largest compute 5795 load 0.023170 is 19.3% of average load 0.120245 LDB: Average compute 0.001359 is 1.1% of average load 0.120245 LDB: TIME 6617.13 LOAD: AVG 0.120245 MAX 0.175241 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.273 MB LDB: TIME 6617.13 LOAD: AVG 0.120245 MAX 0.175241 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: TIME 6617.13 LOAD: AVG 0.120245 MAX 0.175241 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: ============== END OF LOAD BALANCING =============== 6617.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6617.13 PRESSURE: 2513000 -133.737 5.53754 36.2417 5.53675 -12.9562 93.2633 36.2417 93.2643 -148.503 GPRESSURE: 2513000 -101.538 27.9323 -4.11546 -96.487 9.40851 144.019 120.083 126.057 -102.582 PRESSAVG: 2513000 -16.4641 9.71026 -30.6709 9.71026 13.1386 13.9753 -30.6709 13.9753 7.60465 GPRESSAVG: 2513000 -16.4381 9.68802 -30.754 9.87585 12.9831 14.2651 -30.6163 13.877 7.8109 TIMING: 2513000 CPU: 6615.33, 0.00262028/step Wall: 6615.33, 0.00262028/step, 5.44944 hours remaining, 211.781250 MB of memory in use. ENERGY: 2513000 612.7898 1933.2868 1852.5085 115.8579 -212744.1860 17910.0613 0.0000 0.0000 34696.2572 -155623.4244 300.3682 -190319.6816 -155528.5208 300.1147 -98.3990 -64.9040 562366.3894 1.4264 1.4520 PRESSURE: 2514000 258.969 23.5224 -68.0429 23.5223 183.366 -99.2262 -68.0425 -99.2269 23.2596 GPRESSURE: 2514000 211.918 16.3471 -59.7625 57.4463 261.365 -126.125 -53.819 -75.7058 82.3028 PRESSAVG: 2514000 -23.2347 11.5665 -21.8566 11.5665 23.7102 -13.3149 -21.8566 -13.3149 -0.249478 GPRESSAVG: 2514000 -23.3531 11.3024 -21.6147 11.6185 23.9657 -13.598 -21.9746 -13.1886 -0.436756 TIMING: 2514000 CPU: 6617.93, 0.00260137/step Wall: 6617.93, 0.00260137/step, 5.40941 hours remaining, 211.984375 MB of memory in use. ENERGY: 2514000 611.6875 1814.6142 1874.5672 109.9474 -213104.4250 18277.8750 0.0000 0.0000 34699.2305 -155716.5031 300.3939 -190415.7336 -155625.2602 299.2980 155.1980 185.1953 560588.9941 0.0754 0.0586 PRESSURE: 2515000 174.426 35.1898 -30.679 35.189 72.0725 5.88876 -30.6791 5.88818 -331.609 GPRESSURE: 2515000 162.549 42.3236 -77.5805 29.1661 85.4493 44.0662 -68.8018 35.7422 -245.453 PRESSAVG: 2515000 10.509 14.0598 -12.6487 14.0598 -23.334 18.3861 -12.6487 18.3861 12.9862 GPRESSAVG: 2515000 10.6484 14.0799 -12.7952 13.7202 -23.5954 19.03 -12.4827 18.1011 13.1322 TIMING: 2515000 CPU: 6620.54, 0.00260383/step Wall: 6620.54, 0.00260383/step, 5.4138 hours remaining, 211.984375 MB of memory in use. ENERGY: 2515000 598.5403 1850.8026 1869.8551 106.4655 -212972.6302 18293.6081 0.0000 0.0000 34402.0500 -155851.3087 297.8212 -190253.3586 -155758.0654 298.9047 -28.3700 0.8481 563369.0198 0.0537 0.0617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2515000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2515000 WRITING COORDINATES TO RESTART FILE AT STEP 2515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2516000 103.716 -0.397114 -190.542 -0.397361 192.624 132.313 -190.54 132.312 -44.1765 GPRESSURE: 2516000 127.596 -72.4361 -101.733 -74.9598 226.602 97.1863 -238.605 76.3822 0.129075 PRESSAVG: 2516000 8.38238 -14.1727 -0.397687 -14.1727 5.9272 -31.1364 -0.397726 -31.1364 -17.6696 GPRESSAVG: 2516000 8.36353 -14.3645 -0.306508 -14.2157 5.70226 -31.8247 -0.485375 -30.4643 -17.6224 TIMING: 2516000 CPU: 6623.2, 0.00266037/step Wall: 6623.2, 0.00266037/step, 5.5306 hours remaining, 211.984375 MB of memory in use. ENERGY: 2516000 640.1270 1872.7057 1854.3753 102.1895 -213473.7911 18449.5843 0.0000 0.0000 34581.3538 -155973.4555 299.3734 -190554.8093 -155872.4015 298.4130 84.0545 118.1090 562443.4518 -1.1200 -1.1855 LDB: ============= START OF LOAD BALANCING ============== 6627.35 LDB: ============== END OF LOAD BALANCING =============== 6627.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6627.35 LDB: ============= START OF LOAD BALANCING ============== 6627.61 LDB: Largest compute 5795 load 0.024570 is 20.4% of average load 0.120227 LDB: Average compute 0.001366 is 1.1% of average load 0.120227 LDB: TIME 6627.61 LOAD: AVG 0.120227 MAX 0.16968 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 6627.61 LOAD: AVG 0.120227 MAX 0.16968 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 6627.61 LOAD: AVG 0.120227 MAX 0.16968 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: ============== END OF LOAD BALANCING =============== 6627.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6627.62 PRESSURE: 2517000 78.345 -21.3434 -137.934 -21.3427 -47.8457 -113.732 -137.934 -113.732 241.228 GPRESSURE: 2517000 100.827 -34.9458 -122.924 -9.12775 -61.7814 -76.3528 -93.3265 -180.031 320.573 PRESSAVG: 2517000 21.1263 -8.03722 -36.6207 -8.03722 12.4891 20.355 -36.6207 20.355 -25.4758 GPRESSAVG: 2517000 20.718 -7.67163 -36.1292 -7.85538 12.5526 20.6588 -36.7957 20.3099 -25.0657 TIMING: 2517000 CPU: 6625.82, 0.00262243/step Wall: 6625.82, 0.00262243/step, 5.45102 hours remaining, 211.269531 MB of memory in use. ENERGY: 2517000 650.2458 1923.9338 1840.8569 116.0572 -213104.4261 18354.8725 0.0000 0.0000 34547.1343 -155671.3256 299.0772 -190218.4599 -155577.0044 299.2754 90.5757 119.8728 560946.6982 2.7132 2.7350 PRESSURE: 2518000 -206.154 -152.595 -41.8549 -152.595 105.67 159.685 -41.8532 159.686 82.9462 GPRESSURE: 2518000 -175.535 -69.2461 -129.748 -171.837 102.679 176.852 29.113 139.459 151.774 PRESSAVG: 2518000 17.3187 -1.73078 27.2735 -1.73076 -1.62386 4.52749 27.2735 4.52744 -24.4432 GPRESSAVG: 2518000 17.3602 -2.41358 26.4152 -1.19983 -1.57282 4.68096 26.8892 4.30333 -24.7306 TIMING: 2518000 CPU: 6628.44, 0.00261587/step Wall: 6628.44, 0.00261587/step, 5.43665 hours remaining, 211.472656 MB of memory in use. ENERGY: 2518000 636.9414 1872.7157 1889.5258 116.9776 -212867.1320 18012.3672 0.0000 0.0000 34600.0282 -155738.5761 299.5351 -190338.6043 -155650.5193 299.0322 -5.8458 26.3057 561310.0709 -2.9161 -2.9811 PRESSURE: 2519000 136.368 -144.822 -154.754 -144.821 -36.1745 16.6398 -154.754 16.6391 5.7526 GPRESSURE: 2519000 148.374 -74.8542 -184.654 -70.266 -51.4183 2.72494 -135.361 42.6068 117.644 PRESSAVG: 2519000 3.84971 -49.5826 -2.32967 -49.5826 -11.36 15.92 -2.32964 15.92 18.7063 GPRESSAVG: 2519000 4.01893 -49.0118 -2.11046 -50.3085 -11.3142 15.9163 -2.28756 15.5514 18.4796 TIMING: 2519000 CPU: 6631.04, 0.00260642/step Wall: 6631.04, 0.00260642/step, 5.4163 hours remaining, 211.472656 MB of memory in use. ENERGY: 2519000 622.1593 1913.1735 1855.7073 127.4784 -213251.9124 18357.1437 0.0000 0.0000 34319.7647 -156056.4854 297.1088 -190376.2501 -155961.2966 298.8065 35.3153 71.5332 563714.2283 3.7320 3.7281 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2520000 WRITING COORDINATES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2520000 -95.9313 -86.2279 -47.4967 -86.2279 -4.3501 -56.3962 -47.496 -56.3966 -166.667 GPRESSURE: 2520000 -101.342 -90.2395 42.5251 -68.4049 14.2818 33.7433 -124.639 -55.9442 -80.2293 PRESSAVG: 2520000 37.2195 0.66698 11.4197 0.666962 -19.1695 -27.0373 11.4197 -27.0372 -26.1256 GPRESSAVG: 2520000 37.2083 0.537847 11.269 0.85033 -19.2548 -27.1676 11.5909 -26.4189 -26.2893 TIMING: 2520000 CPU: 6633.69, 0.00264613/step Wall: 6633.69, 0.00264613/step, 5.49808 hours remaining, 211.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520000 641.6734 1901.7063 1855.8466 106.4793 -213419.2971 18229.8460 0.0000 0.0000 34679.2730 -156004.4725 300.2211 -190683.7455 -155913.5171 298.1736 -88.9829 -55.7633 561679.9953 -2.6919 -2.7786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2520000 LDB: ============= START OF LOAD BALANCING ============== 6637.83 LDB: ============== END OF LOAD BALANCING =============== 6637.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6637.84 LDB: ============= START OF LOAD BALANCING ============== 6638.1 LDB: Largest compute 5795 load 0.024690 is 20.5% of average load 0.120237 LDB: Average compute 0.001365 is 1.1% of average load 0.120237 LDB: TIME 6638.1 LOAD: AVG 0.120237 MAX 0.171534 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 6638.1 LOAD: AVG 0.120237 MAX 0.171534 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 6638.1 LOAD: AVG 0.120237 MAX 0.171534 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: ============== END OF LOAD BALANCING =============== 6638.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6638.11 PRESSURE: 2521000 33.7288 46.5985 -84.2347 46.5983 -116.899 81.4528 -84.2337 81.4531 196.521 GPRESSURE: 2521000 33.7198 44.0182 -120.201 87.1306 -105.679 39.464 -71.7049 77.4065 289.561 PRESSAVG: 2521000 11.7623 -8.12618 2.36718 -8.1262 -7.37255 5.22712 2.36719 5.22712 0.536075 GPRESSAVG: 2521000 11.8404 -7.92883 2.70521 -8.55248 -7.29891 5.17966 2.45888 4.92694 0.318136 TIMING: 2521000 CPU: 6636.31, 0.00261615/step Wall: 6636.31, 0.00261615/step, 5.43506 hours remaining, 210.757812 MB of memory in use. ENERGY: 2521000 619.7027 1876.8383 1866.7046 113.6578 -213504.4442 18349.8897 0.0000 0.0000 34597.5914 -156080.0598 299.5140 -190677.6512 -155990.3280 298.0506 37.7837 72.5337 561881.4701 1.6420 1.6199 PRESSURE: 2522000 131.319 -22.3181 -195.47 -22.319 -3.40732 102.144 -195.47 102.144 -100.93 GPRESSURE: 2522000 226.576 -0.481628 -196.675 -2.06116 39.4685 131.138 -141.018 -53.5167 -135.89 PRESSAVG: 2522000 18.3149 3.07854 4.22437 3.07851 -33.9895 -22.9094 4.22439 -22.9094 8.94062 GPRESSAVG: 2522000 18.2083 3.1486 4.0507 3.49376 -34.1653 -22.8269 4.52718 -23.0122 8.82757 TIMING: 2522000 CPU: 6638.91, 0.00260178/step Wall: 6638.91, 0.00260178/step, 5.40448 hours remaining, 210.960938 MB of memory in use. ENERGY: 2522000 637.3376 1900.6926 1875.3660 113.3650 -213443.4520 18415.0795 0.0000 0.0000 34382.0036 -156119.6078 297.6476 -190501.6113 -156029.2209 298.2790 8.9940 43.3848 560954.9107 -2.2447 -2.3765 PRESSURE: 2523000 -372.84 34.6361 -149.63 34.6356 -331.821 150.484 -149.63 150.485 -81.9124 GPRESSURE: 2523000 -327.173 -2.96534 -129.032 27.2447 -296.409 155.126 -61.95 169.112 -58.8344 PRESSAVG: 2523000 -5.42536 -2.8269 9.67399 -2.8269 -28.731 2.89577 9.674 2.89579 54.0892 GPRESSAVG: 2523000 -5.1188 -3.75238 9.46415 -2.65863 -28.9383 3.00834 9.95875 2.90993 54.1236 TIMING: 2523000 CPU: 6641.51, 0.00259993/step Wall: 6641.51, 0.00259993/step, 5.3999 hours remaining, 210.960938 MB of memory in use. ENERGY: 2523000 663.1474 1835.7076 1853.8046 97.9749 -213227.7708 17954.1828 0.0000 0.0000 34665.3184 -156157.6352 300.1003 -190822.9536 -156063.7203 298.3501 -262.1912 -227.4718 562735.6843 6.6443 6.6888 PRESSURE: 2524000 -232.595 -220.922 15.509 -220.923 -172.007 19.7924 15.5094 19.793 -26.8768 GPRESSURE: 2524000 -147.721 -229.023 55.2898 -239.491 -180.087 15.4466 -17.9502 77.2478 -9.09108 PRESSAVG: 2524000 -16.4171 -17.6997 -10.4146 -17.6997 -32.9758 -16.0626 -10.4146 -16.0627 37.1439 GPRESSAVG: 2524000 -16.5789 -17.462 -10.1606 -17.772 -32.7237 -15.9898 -10.8325 -16.4131 37.1729 TIMING: 2524000 CPU: 6644.12, 0.00261001/step Wall: 6644.12, 0.00261001/step, 5.42012 hours remaining, 210.960938 MB of memory in use. ENERGY: 2524000 615.6332 1792.0285 1875.9184 100.8437 -212530.3090 17824.5117 0.0000 0.0000 34360.6119 -155960.7616 297.4625 -190321.3735 -155868.0202 298.1337 -143.8264 -112.2999 562958.6824 -4.0830 -4.0432 LDB: ============= START OF LOAD BALANCING ============== 6648.26 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6648.26 LDB: =============== DONE WITH MIGRATION ================ 6648.27 LDB: ============= START OF LOAD BALANCING ============== 6648.53 LDB: Largest compute 5795 load 0.024724 is 20.6% of average load 0.120177 LDB: Average compute 0.001362 is 1.1% of average load 0.120177 LDB: TIME 6648.53 LOAD: AVG 0.120177 MAX 0.174873 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.301 MB LDB: TIME 6648.53 LOAD: AVG 0.120177 MAX 0.174873 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 6648.53 LOAD: AVG 0.120177 MAX 0.174873 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6648.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6648.54 PRESSURE: 2525000 -188.711 75.3184 -112.273 75.3171 -66.4967 136.501 -112.271 136.501 -91.088 GPRESSURE: 2525000 -112.911 85.6361 -84.6509 36.4154 -62.9987 61.1362 -62.25 171.201 -70.7345 PRESSAVG: 2525000 1.70358 -18.5435 -0.990546 -18.5436 18.3611 -14.2069 -0.990529 -14.2069 5.65975 GPRESSAVG: 2525000 1.59309 -18.2781 -0.930814 -19.016 18.2458 -14.7004 -0.472503 -13.8509 6.09628 TIMING: 2525000 CPU: 6646.74, 0.00262278/step Wall: 6646.74, 0.00262278/step, 5.44591 hours remaining, 211.527344 MB of memory in use. ENERGY: 2525000 642.4442 1881.8471 1868.5233 110.3570 -212803.9657 17919.9732 0.0000 0.0000 34330.9447 -156049.8760 297.2056 -190380.8208 -155959.0571 297.9572 -115.4320 -82.2147 560925.7694 8.5748 8.6451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2525000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2525000 WRITING COORDINATES TO RESTART FILE AT STEP 2525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2526000 197.179 -123.682 -112.451 -123.681 -95.3894 94.8483 -112.45 94.8487 -286.399 GPRESSURE: 2526000 186.887 -65.3294 -163.719 -35.6318 -64.9356 148.322 -130.458 -22.4974 -192.341 PRESSAVG: 2526000 19.2298 -13.7018 -12.3356 -13.7017 -13.8788 -4.5682 -12.3356 -4.56823 -1.53362 GPRESSAVG: 2526000 19.3529 -13.5613 -12.4528 -13.6532 -13.9838 -4.42944 -12.9337 -4.69223 -1.54197 TIMING: 2526000 CPU: 6649.36, 0.00262048/step Wall: 6649.36, 0.00262048/step, 5.44041 hours remaining, 211.730469 MB of memory in use. ENERGY: 2526000 615.8166 1879.4989 1878.1332 99.2373 -212869.6600 18073.6597 0.0000 0.0000 34286.6934 -156036.6208 296.8225 -190323.3143 -155948.1734 298.4153 -61.5364 -23.4632 562759.1990 1.2725 1.2757 PRESSURE: 2527000 -214.235 12.4919 43.2654 12.4917 19.1743 -141.014 43.2656 -141.016 8.36549 GPRESSURE: 2527000 -213.631 -57.9253 30.5552 -2.43426 91.0384 -155.262 76.5667 -175.174 23.4555 PRESSAVG: 2527000 -6.52116 -3.90338 12.8225 -3.90342 16.0953 29.0973 12.8225 29.0972 -0.429932 GPRESSAVG: 2527000 -6.81958 -4.34785 13.3011 -3.12873 16.3032 29.0429 12.6207 29.207 -0.625192 TIMING: 2527000 CPU: 6651.96, 0.00259782/step Wall: 6651.96, 0.00259782/step, 5.39265 hours remaining, 211.730469 MB of memory in use. ENERGY: 2527000 606.8760 1893.6687 1887.2009 109.1579 -213014.5779 18034.8880 0.0000 0.0000 34546.3735 -155936.4129 299.0706 -190482.7865 -155842.4243 298.7064 -62.2317 -33.0459 562124.2506 3.0481 2.9528 PRESSURE: 2528000 174.552 95.6976 47.7311 95.6965 174.663 -3.96231 47.7302 -3.96346 161.33 GPRESSURE: 2528000 180.948 31.9 -73.4884 153.243 205.371 25.1851 81.1708 -14.5749 218.818 PRESSAVG: 2528000 -28.5281 27.7227 -0.65546 27.7227 22.524 -1.62111 -0.65545 -1.62112 14.472 GPRESSAVG: 2528000 -28.1082 27.5713 -1.03684 27.5385 22.5687 -1.77597 -0.689147 -1.4503 14.3385 TIMING: 2528000 CPU: 6654.55, 0.00259441/step Wall: 6654.55, 0.00259441/step, 5.38485 hours remaining, 211.730469 MB of memory in use. ENERGY: 2528000 633.8931 1831.7085 1885.9496 96.9759 -213154.3823 18288.3272 0.0000 0.0000 34523.5191 -155894.0089 298.8728 -190417.5280 -155798.4912 298.8739 170.1816 201.7124 560343.1837 2.8226 2.9330 LDB: ============= START OF LOAD BALANCING ============== 6658.69 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6658.69 LDB: =============== DONE WITH MIGRATION ================ 6658.7 LDB: ============= START OF LOAD BALANCING ============== 6658.96 LDB: Largest compute 5795 load 0.024448 is 20.3% of average load 0.120246 LDB: Average compute 0.001359 is 1.1% of average load 0.120246 LDB: TIME 6658.96 LOAD: AVG 0.120246 MAX 0.173607 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.5 MB LDB: TIME 6658.96 LOAD: AVG 0.120246 MAX 0.173607 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.5 MB LDB: TIME 6658.96 LOAD: AVG 0.120246 MAX 0.173607 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6658.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6658.97 PRESSURE: 2529000 -63.0786 -60.273 41.5002 -60.2733 180.057 55.0368 41.4992 55.0363 -27.4651 GPRESSURE: 2529000 15.3109 7.48236 -10.9708 -101.831 169.846 40.0377 164.133 115.459 1.02899 PRESSAVG: 2529000 19.7994 16.4165 16.1478 16.4164 18.2804 -12.7371 16.1478 -12.7371 -28.7754 GPRESSAVG: 2529000 19.604 16.4866 16.4291 16.3161 18.0875 -12.6222 16.7679 -12.6359 -28.5224 TIMING: 2529000 CPU: 6657.17, 0.00261373/step Wall: 6657.17, 0.00261373/step, 5.42423 hours remaining, 212.550781 MB of memory in use. ENERGY: 2529000 661.3734 1873.8480 1842.8175 107.4757 -213118.1022 18297.6606 0.0000 0.0000 34560.1795 -155774.7476 299.1901 -190334.9271 -155674.0896 299.3876 29.8379 62.0619 561827.5823 3.1015 3.0564 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2530000 WRITING COORDINATES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2530000 -17.2259 27.1754 -166.701 27.1757 -128.781 -35.1185 -166.701 -35.1185 -73.2229 GPRESSURE: 2530000 -3.18529 93.8072 -131.503 1.55356 -99.3882 -61.2483 -162.524 -13.3267 -19.4171 PRESSAVG: 2530000 15.8863 14.191 -8.90581 14.191 5.71015 -18.2793 -8.90583 -18.2794 8.05024 GPRESSAVG: 2530000 15.5798 14.4992 -9.04619 13.8451 6.0391 -18.3599 -9.07886 -18.4427 7.99298 TIMING: 2530000 CPU: 6659.83, 0.00266854/step Wall: 6659.83, 0.00266854/step, 5.53723 hours remaining, 212.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530000 620.2466 1932.5212 1860.9696 121.8371 -212788.1318 18001.6264 0.0000 0.0000 34651.0102 -155599.9208 299.9765 -190250.9310 -155496.9823 299.3861 -73.0766 -40.6635 561962.9715 9.8822 9.8706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2530000 WRITING VELOCITIES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2531000 -243.489 33.5735 -77.0014 33.5748 -50.4397 49.4797 -76.9997 49.4801 -318.577 GPRESSURE: 2531000 -175.837 112.048 -24.5255 67.7236 -22.5273 19.4523 -79.8893 64.9614 -315.244 PRESSAVG: 2531000 -17.2738 -7.15615 1.4773 -7.15611 -2.45928 3.55539 1.47733 3.55542 7.44084 GPRESSAVG: 2531000 -17.1375 -7.07124 1.29656 -6.73869 -2.83459 3.80237 1.62983 3.3981 7.47481 TIMING: 2531000 CPU: 6662.45, 0.0026103/step Wall: 6662.45, 0.0026103/step, 5.41565 hours remaining, 212.550781 MB of memory in use. ENERGY: 2531000 607.4977 1895.0344 1825.0273 93.0423 -212772.9203 17908.0000 0.0000 0.0000 34810.3758 -155633.9427 301.3561 -190444.3186 -155538.4062 299.9083 -204.1688 -171.2029 562712.7388 -4.0974 -4.1658 PRESSURE: 2532000 56.0076 -95.3538 109.081 -95.3542 90.5811 65.6324 109.082 65.6337 214.389 GPRESSURE: 2532000 97.1811 -62.4938 108.707 -69.5843 101.596 188.063 116.196 29.7813 256.521 PRESSAVG: 2532000 -6.62317 40.3842 -0.680455 40.3842 10.3366 13.2411 -0.680406 13.2412 1.19565 GPRESSAVG: 2532000 -6.71672 40.2555 -0.262515 40.1563 10.3846 12.9077 -1.21124 13.5438 1.32583 TIMING: 2532000 CPU: 6665.04, 0.00259465/step Wall: 6665.04, 0.00259465/step, 5.38246 hours remaining, 212.550781 MB of memory in use. ENERGY: 2532000 636.4850 1898.4389 1822.9483 112.6790 -213230.7751 18367.8409 0.0000 0.0000 34582.1938 -155810.1893 299.3807 -190392.3831 -155716.5066 299.2322 120.3258 151.7659 560520.5232 1.6364 1.6646 LDB: ============= START OF LOAD BALANCING ============== 6669.19 LDB: ============== END OF LOAD BALANCING =============== 6669.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6669.19 LDB: ============= START OF LOAD BALANCING ============== 6669.45 LDB: Largest compute 5795 load 0.024794 is 20.6% of average load 0.120211 LDB: Average compute 0.001357 is 1.1% of average load 0.120211 LDB: TIME 6669.46 LOAD: AVG 0.120211 MAX 0.17277 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 6669.46 LOAD: AVG 0.120211 MAX 0.17277 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: TIME 6669.46 LOAD: AVG 0.120211 MAX 0.17277 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: ============== END OF LOAD BALANCING =============== 6669.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6669.46 PRESSURE: 2533000 -241.38 170.624 -107.481 170.624 -222.79 59.42 -107.481 59.4174 -23.6035 GPRESSURE: 2533000 -235.818 220.504 -37.4899 177.535 -207.641 80.3055 -130.178 78.6881 54.395 PRESSAVG: 2533000 -23.0265 47.8464 -20.8343 47.8464 1.86494 17.5362 -20.8344 17.5361 21.2586 GPRESSAVG: 2533000 -22.7395 47.775 -21.3936 48.2321 2.03323 17.2313 -20.5884 17.6896 20.9332 TIMING: 2533000 CPU: 6667.66, 0.00262085/step Wall: 6667.66, 0.00262085/step, 5.43607 hours remaining, 210.246094 MB of memory in use. ENERGY: 2533000 670.3625 1894.8890 1838.7790 108.3159 -212760.1294 17971.8325 0.0000 0.0000 34600.9977 -155674.9528 299.5435 -190275.9505 -155576.6577 299.8497 -162.5912 -129.6880 561928.2943 0.0323 0.0756 PRESSURE: 2534000 126.004 -195.128 -154.96 -195.127 -227.671 -6.17662 -154.959 -6.17635 -50.3915 GPRESSURE: 2534000 173.396 -182.613 -86.5818 -159.337 -212.647 -57.3428 -104.489 -11.6555 -22.5985 PRESSAVG: 2534000 7.35791 -6.48374 -0.423152 -6.48375 -1.59664 -1.55195 -0.423075 -1.55193 -19.2423 GPRESSAVG: 2534000 7.19807 -6.21773 -0.60432 -7.04656 -1.71447 -1.26493 -0.747424 -1.96713 -19.1067 TIMING: 2534000 CPU: 6670.26, 0.00260431/step Wall: 6670.26, 0.00260431/step, 5.40105 hours remaining, 210.449219 MB of memory in use. ENERGY: 2534000 693.6369 1847.7753 1887.1373 111.6720 -213042.4010 18187.6387 0.0000 0.0000 34651.8407 -155662.7001 299.9836 -190314.5408 -155573.7390 299.2998 -50.6863 -20.6166 561774.6612 -4.4937 -4.5410 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2535000 WRITING COORDINATES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2535000 -97.4274 -42.953 -76.1804 -42.9536 -61.6343 147.881 -76.1824 147.88 298.606 GPRESSURE: 2535000 -105.302 -25.1809 -35.9782 -76.9355 2.33205 198.011 -128.153 81.7282 350.638 PRESSAVG: 2535000 2.79989 -20.2219 -10.5632 -20.2219 14.1186 -18.8076 -10.5633 -18.8077 -0.429323 GPRESSAVG: 2535000 2.54198 -20.9159 -10.3378 -19.7987 13.8403 -18.8302 -10.1163 -18.9275 -0.164507 TIMING: 2535000 CPU: 6672.93, 0.00266963/step Wall: 6672.93, 0.00266963/step, 5.53576 hours remaining, 210.574219 MB of memory in use. ENERGY: 2535000 630.3883 1880.9107 1830.0405 95.2147 -212883.1719 18130.0441 0.0000 0.0000 34558.0486 -155758.5250 299.1717 -190316.5736 -155664.8938 299.3882 46.5146 82.5559 562002.6879 5.4964 5.4059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2535000 PRESSURE: 2536000 -192.983 -21.8443 -165.843 -21.8439 -297.784 -8.68597 -165.843 -8.68631 -43.7491 GPRESSURE: 2536000 -161.267 -115.35 -75.2744 -37.6885 -252.678 31.1313 -181.396 -77.2973 -21.7346 PRESSAVG: 2536000 -33.7827 -45.4461 -19.4897 -45.4461 5.61613 -14.8466 -19.4897 -14.8466 41.8993 GPRESSAVG: 2536000 -33.5921 -45.2005 -19.7091 -45.408 5.68086 -15.045 -19.5786 -14.5983 41.539 TIMING: 2536000 CPU: 6675.54, 0.00260343/step Wall: 6675.54, 0.00260343/step, 5.39778 hours remaining, 210.574219 MB of memory in use. ENERGY: 2536000 628.9000 1975.7163 1829.9932 113.4906 -212817.8593 17891.9657 0.0000 0.0000 34486.6657 -155891.1277 298.5537 -190377.7935 -155792.8419 298.6159 -178.1719 -145.2265 562798.5077 4.5776 4.5426 LDB: ============= START OF LOAD BALANCING ============== 6679.68 LDB: ============== END OF LOAD BALANCING =============== 6679.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6679.68 LDB: ============= START OF LOAD BALANCING ============== 6679.94 LDB: Largest compute 5795 load 0.023271 is 19.4% of average load 0.120260 LDB: Average compute 0.001358 is 1.1% of average load 0.120260 LDB: TIME 6679.95 LOAD: AVG 0.12026 MAX 0.173631 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 6679.95 LOAD: AVG 0.12026 MAX 0.173631 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 6679.95 LOAD: AVG 0.12026 MAX 0.173631 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6679.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6679.95 PRESSURE: 2537000 -213.222 -134.357 -31.3306 -134.356 -46.3337 146.155 -31.3306 146.155 -126.408 GPRESSURE: 2537000 -195.234 -140.635 62.195 -76.263 -30.9895 175 -67.8958 196.217 -61.7123 PRESSAVG: 2537000 -6.00228 18.2419 -4.75035 18.2419 -0.932555 -5.24665 -4.75033 -5.24666 14.1662 GPRESSAVG: 2537000 -6.2464 18.3394 -4.61449 18.1956 -1.20927 -5.12551 -5.14923 -5.45586 14.4593 TIMING: 2537000 CPU: 6678.15, 0.00261465/step Wall: 6678.15, 0.00261465/step, 5.42031 hours remaining, 211.527344 MB of memory in use. ENERGY: 2537000 612.3833 1874.0355 1843.5501 105.0043 -212876.1235 18037.6085 0.0000 0.0000 34429.7819 -155973.7601 298.0613 -190403.5419 -155878.4873 299.0820 -128.6544 -95.9787 562838.3122 2.4105 2.3346 PRESSURE: 2538000 106.316 -79.2641 27.9521 -79.2632 32.4124 117.205 27.9532 117.204 -74.4641 GPRESSURE: 2538000 181.001 -172.243 14.4412 -55.1917 35.7051 187.167 29.0374 42.8685 -53.6943 PRESSAVG: 2538000 -16.4232 -13.8483 -0.973596 -13.8484 0.706035 -16.7597 -0.973631 -16.7597 5.83037 GPRESSAVG: 2538000 -16.4957 -14.3096 -0.752477 -13.4698 0.598799 -16.3441 -0.837195 -16.954 5.89565 TIMING: 2538000 CPU: 6680.75, 0.00260086/step Wall: 6680.75, 0.00260086/step, 5.39101 hours remaining, 211.527344 MB of memory in use. ENERGY: 2538000 640.7175 1889.1702 1835.1587 112.7031 -213492.3558 18406.3919 0.0000 0.0000 34614.5074 -155993.7071 299.6605 -190608.2145 -155897.7806 298.5432 21.4213 54.3373 562688.7980 -3.2956 -3.3337 PRESSURE: 2539000 -52.3264 31.861 -2.47712 31.8592 18.6403 146.922 -2.47788 146.921 -186.065 GPRESSURE: 2539000 -18.4532 30.4428 20.6289 76.7992 22.6658 95.1934 -56.1925 187.838 -133.113 PRESSAVG: 2539000 -19.0391 15.9998 -31.7459 15.9998 18.431 20.6211 -31.7459 20.621 -2.94062 GPRESSAVG: 2539000 -18.9319 16.2603 -31.8525 15.7656 18.5066 20.1934 -31.3147 20.7125 -3.2407 TIMING: 2539000 CPU: 6683.35, 0.00259978/step Wall: 6683.35, 0.00259978/step, 5.38804 hours remaining, 211.527344 MB of memory in use. ENERGY: 2539000 634.7476 1859.2333 1873.7925 105.9270 -212700.6775 18081.7212 0.0000 0.0000 34627.9434 -155517.3125 299.7768 -190145.2559 -155425.1348 299.0495 -73.2502 -42.9669 563506.1890 -1.1829 -1.2220 PRESSURE: 2540000 3.11711 -79.1226 -54.9549 -79.1217 -158.908 -102.676 -54.9542 -102.677 96.3105 GPRESSURE: 2540000 66.5223 -71.0239 -60.3274 -90.6972 -146.969 -131.781 35.4285 -140.886 126.919 PRESSAVG: 2540000 0.629601 5.61575 -0.853096 5.61577 28.9203 -11.6381 -0.853101 -11.6382 -10.6292 GPRESSAVG: 2540000 0.786181 5.67491 -1.0996 6.02726 28.7739 -11.2319 -1.24846 -11.9132 -10.357 TIMING: 2540000 CPU: 6685.95, 0.00259672/step Wall: 6685.95, 0.00259672/step, 5.38097 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540000 633.2529 1855.6100 1853.0018 106.0226 -212600.0922 18090.6731 0.0000 0.0000 34649.2940 -155412.2378 299.9616 -190061.5318 -155316.5545 300.1108 -19.8269 15.4910 562869.0659 6.3069 6.4010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2540000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2540000 WRITING COORDINATES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6690.11 LDB: ============== END OF LOAD BALANCING =============== 6690.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6690.11 LDB: ============= START OF LOAD BALANCING ============== 6690.37 LDB: Largest compute 5795 load 0.024934 is 20.7% of average load 0.120183 LDB: Average compute 0.001359 is 1.1% of average load 0.120183 LDB: TIME 6690.38 LOAD: AVG 0.120183 MAX 0.171759 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 6690.38 LOAD: AVG 0.120183 MAX 0.171759 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 6690.38 LOAD: AVG 0.120183 MAX 0.171759 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6690.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6690.39 PRESSURE: 2541000 -184.977 -117.218 39.7071 -117.219 -317.347 -30.2124 39.7054 -30.2126 -68.6223 GPRESSURE: 2541000 -168.347 -127.559 -10.8849 -95.1297 -262.585 24.9295 101.84 -18.3684 -38.2957 PRESSAVG: 2541000 -17.6176 0.853634 -5.13487 0.853617 17.1297 -11.847 -5.13484 -11.8471 3.7347 GPRESSAVG: 2541000 -17.677 0.732746 -4.86342 0.738236 17.1454 -11.8519 -4.89788 -12.0235 3.70467 TIMING: 2541000 CPU: 6688.58, 0.00262848/step Wall: 6688.58, 0.00262848/step, 5.44606 hours remaining, 210.359375 MB of memory in use. ENERGY: 2541000 646.4264 1859.5455 1863.1003 108.1785 -212280.6721 17839.9497 0.0000 0.0000 34672.1709 -155291.3007 300.1596 -189963.4716 -155194.0419 299.7474 -190.3153 -156.4091 563087.6807 1.0823 1.0577 PRESSURE: 2542000 -261.206 -97.4187 133.392 -97.4176 -189.176 -57.9443 133.393 -57.944 -263.948 GPRESSURE: 2542000 -217.637 -127.205 107.237 -33.9339 -128.872 -93.3783 82.4242 -28.9447 -278.665 PRESSAVG: 2542000 2.68751 16.8744 -30.0492 16.8745 25.4111 33.1753 -30.0491 33.1752 -19.4771 GPRESSAVG: 2542000 2.6919 16.7311 -30.621 16.6583 25.5971 32.7815 -29.9457 33.6075 -19.5546 TIMING: 2542000 CPU: 6691.17, 0.0025946/step Wall: 6691.17, 0.0025946/step, 5.37516 hours remaining, 210.816406 MB of memory in use. ENERGY: 2542000 657.2487 1917.1968 1847.9302 108.2049 -212156.7480 17746.2987 0.0000 0.0000 34669.4106 -155210.4581 300.1358 -189879.8688 -155117.6626 300.2203 -238.1101 -208.3915 564493.3260 2.8738 2.9114 PRESSURE: 2543000 -88.7038 -53.05 -7.36503 -53.05 -22.5017 1.37234 -7.36552 1.36952 -21.2057 GPRESSURE: 2543000 -98.4782 -74.2529 -75.8347 -29.197 107.898 -0.69704 89.7838 -64.6353 -41.7896 PRESSAVG: 2543000 -57.9628 2.18695 5.46687 2.18698 19.1224 -19.4186 5.46688 -19.4187 21.7211 GPRESSAVG: 2543000 -57.9217 2.32166 5.88418 2.19587 18.9838 -19.6237 4.79497 -19.3743 21.9387 TIMING: 2543000 CPU: 6693.77, 0.00259891/step Wall: 6693.77, 0.00259891/step, 5.38335 hours remaining, 210.816406 MB of memory in use. ENERGY: 2543000 606.4771 1903.0384 1852.7873 112.6911 -212623.9111 18003.7129 0.0000 0.0000 34685.0829 -155460.1215 300.2714 -190145.2044 -155370.6736 300.3974 -44.1371 -10.7901 562162.0894 -5.7064 -5.6664 PRESSURE: 2544000 -11.5625 -61.693 37.159 -61.6926 -159.769 -143.664 37.1593 -143.664 -52.179 GPRESSURE: 2544000 15.2036 5.29964 -15.5963 -20.074 -129.648 -42.1109 41.189 -122.868 -0.60726 PRESSAVG: 2544000 -10.419 36.781 3.48704 36.781 -12.346 12.6107 3.48706 12.6107 32.2882 GPRESSAVG: 2544000 -10.7184 36.9599 3.06796 36.507 -12.4608 12.6841 3.38374 12.6155 32.3679 TIMING: 2544000 CPU: 6696.37, 0.0026026/step Wall: 6696.37, 0.0026026/step, 5.39027 hours remaining, 210.816406 MB of memory in use. ENERGY: 2544000 640.3739 1889.4364 1862.7404 113.0278 -212937.2510 18182.3471 0.0000 0.0000 34538.8812 -155710.4441 299.0057 -190249.3253 -155618.3153 299.4534 -74.5036 -38.3507 562007.7554 3.1744 3.0629 LDB: ============= START OF LOAD BALANCING ============== 6700.52 LDB: ============== END OF LOAD BALANCING =============== 6700.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6700.52 LDB: ============= START OF LOAD BALANCING ============== 6700.79 LDB: Largest compute 5796 load 0.024895 is 20.7% of average load 0.120203 LDB: Average compute 0.001353 is 1.1% of average load 0.120203 LDB: TIME 6700.79 LOAD: AVG 0.120203 MAX 0.173046 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 6700.79 LOAD: AVG 0.120203 MAX 0.173046 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.355 MB LDB: TIME 6700.79 LOAD: AVG 0.120203 MAX 0.173046 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6700.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6700.8 PRESSURE: 2545000 -218.425 -76.4528 -40.5931 -76.452 21.4085 18.7029 -40.5945 18.7011 -161.226 GPRESSURE: 2545000 -166.397 -186.157 -70.4164 -101.311 49.0716 66.8916 -49.709 -68.4989 -142.901 PRESSAVG: 2545000 3.97191 -11.6047 34.6019 -11.6047 29.8772 -10.3498 34.6018 -10.3499 -33.9458 GPRESSAVG: 2545000 4.30957 -11.1842 35.0951 -11.4958 29.6984 -10.0887 34.615 -10.483 -34.0089 TIMING: 2545000 CPU: 6699, 0.00262869/step Wall: 6699, 0.00262869/step, 5.44357 hours remaining, 211.632812 MB of memory in use. ENERGY: 2545000 654.1667 1908.6936 1862.8485 118.3829 -213207.9596 18075.0643 0.0000 0.0000 34447.0368 -156141.7668 298.2106 -190588.8035 -156043.6637 298.6521 -119.4141 -86.7423 561428.7869 -0.0322 -0.0003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2545000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2545000 WRITING COORDINATES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2546000 171.297 203.769 -32.4176 203.769 152.303 20.9122 -32.4183 20.9119 128.848 GPRESSURE: 2546000 168.352 193.527 -34.7823 194.677 213.988 47.7233 -43.3623 -44.3085 169.388 PRESSAVG: 2546000 -9.67855 -5.77511 -15.9482 -5.77509 -10.9767 -6.45362 -15.9482 -6.4536 29.5333 GPRESSAVG: 2546000 -9.82821 -6.29575 -16.1607 -5.98171 -10.9987 -6.58729 -15.5697 -6.32665 29.586 TIMING: 2546000 CPU: 6701.66, 0.00265634/step Wall: 6701.66, 0.00265634/step, 5.50009 hours remaining, 211.632812 MB of memory in use. ENERGY: 2546000 637.0152 1943.2118 1880.2185 106.3389 -213192.9386 18319.6995 0.0000 0.0000 34470.5549 -155835.8998 298.4142 -190306.4547 -155742.4728 298.4140 150.8161 183.9095 562052.2880 2.9593 2.9197 PRESSURE: 2547000 238.455 29.0825 99.2999 29.0813 179.703 77.0257 99.3007 77.0251 259.608 GPRESSURE: 2547000 247.589 -27.653 105.959 59.5244 204.654 63.5304 115.711 145.746 322.116 PRESSAVG: 2547000 29.9129 29.6687 -30.7083 29.6687 23.6299 -0.357687 -30.7083 -0.357741 -43.087 GPRESSAVG: 2547000 30.0147 29.9031 -30.5029 29.6479 23.5167 0.115149 -31.0418 -0.691075 -42.9709 TIMING: 2547000 CPU: 6704.27, 0.00260548/step Wall: 6704.27, 0.00260548/step, 5.39407 hours remaining, 211.632812 MB of memory in use. ENERGY: 2547000 640.8566 1897.5419 1900.1974 109.3139 -213079.1065 18444.5404 0.0000 0.0000 34604.6461 -155482.0102 299.5751 -190086.6563 -155398.2635 299.4369 225.9222 258.1196 561622.3962 3.4853 3.5202 PRESSURE: 2548000 -330.67 6.07914 -109.997 6.08039 193.016 -191.995 -109.997 -191.997 206.367 GPRESSURE: 2548000 -206.747 58.9846 -210.278 18.6257 183.792 -210.414 -66.8156 -167.692 205.939 PRESSAVG: 2548000 -4.44218 11.4339 33.2418 11.4339 6.5263 -17.6117 33.2418 -17.6117 -1.07851 GPRESSAVG: 2548000 -4.70829 11.3768 32.9336 11.7899 6.70426 -17.8632 33.4378 -17.6326 -1.15509 TIMING: 2548000 CPU: 6706.86, 0.00259815/step Wall: 6706.86, 0.00259815/step, 5.37817 hours remaining, 211.632812 MB of memory in use. ENERGY: 2548000 639.8840 1869.3278 1893.2712 107.4459 -213054.8371 18340.2115 0.0000 0.0000 34593.9922 -155610.7045 299.4828 -190204.6967 -155521.2688 299.4453 22.9040 60.9946 561983.1641 0.3352 0.2803 LDB: ============= START OF LOAD BALANCING ============== 6711.01 LDB: ============== END OF LOAD BALANCING =============== 6711.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6711.01 LDB: ============= START OF LOAD BALANCING ============== 6711.27 LDB: Largest compute 5796 load 0.025550 is 21.3% of average load 0.120153 LDB: Average compute 0.001360 is 1.1% of average load 0.120153 LDB: TIME 6711.28 LOAD: AVG 0.120153 MAX 0.170906 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.504 MB LDB: TIME 6711.28 LOAD: AVG 0.120153 MAX 0.170906 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: TIME 6711.28 LOAD: AVG 0.120153 MAX 0.170906 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: ============== END OF LOAD BALANCING =============== 6711.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6711.28 PRESSURE: 2549000 -206.993 -12.6704 68.7857 -12.6701 -132.904 -53.5265 68.7852 -53.5266 -386.793 GPRESSURE: 2549000 -108.477 -62.3414 156.148 46.3261 -91.2344 -82.917 88.2999 -15.1869 -417.534 PRESSAVG: 2549000 -5.67734 16.1328 9.95147 16.1328 6.57022 20.0128 9.95149 20.0127 13.8371 GPRESSAVG: 2549000 -5.63416 15.8463 10.0221 16.4986 6.76868 20.1684 9.75693 20.2369 13.9614 TIMING: 2549000 CPU: 6709.49, 0.00262249/step Wall: 6709.49, 0.00262249/step, 5.42783 hours remaining, 211.304688 MB of memory in use. ENERGY: 2549000 639.7062 1851.0513 1873.9411 116.4381 -212739.9040 17733.2329 0.0000 0.0000 34592.5565 -155932.9778 299.4704 -190525.5343 -155826.7435 299.3337 -242.2300 -205.7487 562315.3805 4.9100 5.0320 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2550000 WRITING COORDINATES TO RESTART FILE AT STEP 2550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2550000 -8.56181 -139 -88.1412 -138.999 -110.257 145.187 -88.1412 145.186 -76.9134 GPRESSURE: 2550000 60.4277 -67.0601 13.6149 -162.29 -134.57 168.154 -63.377 188.488 -29.7583 PRESSAVG: 2550000 -19.296 6.72071 -15.259 6.7207 30.5685 32.9503 -15.259 32.9503 10.1291 GPRESSAVG: 2550000 -19.1713 6.92509 -15.1497 6.50145 30.4278 32.6152 -15.4116 32.4953 10.0532 TIMING: 2550000 CPU: 6712.11, 0.00262712/step Wall: 6712.11, 0.00262712/step, 5.43668 hours remaining, 211.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2550000 692.2369 1909.6361 1863.5306 111.5816 -213124.0800 18051.9561 0.0000 0.0000 34677.3990 -155817.7396 300.2049 -190495.1386 -155723.8167 299.3275 -65.2440 -34.6334 560476.3663 7.1339 7.1032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2550000 WRITING VELOCITIES TO RESTART FILE AT STEP 2550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2551000 -59.4435 -19.5121 178.288 -19.5129 8.58938 -128.691 178.288 -128.689 -81.9857 GPRESSURE: 2551000 -71.9622 19.6044 127.944 -34.0736 65.0572 -29.1072 134.072 -79.6433 -33.6616 PRESSAVG: 2551000 33.1094 -7.77374 -23.5112 -7.77373 38.7651 -2.67537 -23.5111 -2.67539 -81.1518 GPRESSAVG: 2551000 32.9646 -8.4172 -23.4874 -7.40074 39.0602 -2.46981 -23.2899 -2.34417 -81.0546 TIMING: 2551000 CPU: 6714.72, 0.0026084/step Wall: 6714.72, 0.0026084/step, 5.39722 hours remaining, 211.304688 MB of memory in use. ENERGY: 2551000 614.0424 1899.1387 1868.0182 103.4823 -213075.5179 18329.3734 0.0000 0.0000 34539.6608 -155721.8019 299.0125 -190261.4628 -155625.7211 298.2339 -44.2800 -13.5222 563982.2345 -3.0924 -3.0099 PRESSURE: 2552000 282.781 34.2056 58.8853 34.2058 59.9215 136.322 58.8857 136.323 -65.3966 GPRESSURE: 2552000 315.735 -11.6164 -4.00987 68.968 91.2274 112.973 83.869 125.158 -30.9049 PRESSAVG: 2552000 4.66834 -28.7547 2.53268 -28.7547 33.9077 -21.4564 2.53273 -21.4564 -21.066 GPRESSAVG: 2552000 4.81943 -28.0613 2.59881 -29.0888 33.9438 -22.5935 2.40337 -21.2184 -21.1781 TIMING: 2552000 CPU: 6717.32, 0.00260142/step Wall: 6717.32, 0.00260142/step, 5.38205 hours remaining, 211.304688 MB of memory in use. ENERGY: 2552000 658.3990 1917.2637 1877.3927 105.7946 -213405.6729 18408.7622 0.0000 0.0000 34709.6977 -155728.3629 300.4845 -190438.0606 -155633.7585 299.6850 92.4355 125.3524 561491.1453 5.8367 5.8617 LDB: ============= START OF LOAD BALANCING ============== 6721.47 LDB: ============== END OF LOAD BALANCING =============== 6721.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6721.47 LDB: ============= START OF LOAD BALANCING ============== 6721.73 LDB: Largest compute 5796 load 0.024935 is 20.8% of average load 0.120101 LDB: Average compute 0.001361 is 1.1% of average load 0.120101 LDB: TIME 6721.73 LOAD: AVG 0.120101 MAX 0.170084 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.602 MB LDB: TIME 6721.73 LOAD: AVG 0.120101 MAX 0.170084 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: TIME 6721.73 LOAD: AVG 0.120101 MAX 0.170084 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: ============== END OF LOAD BALANCING =============== 6721.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6721.74 PRESSURE: 2553000 -24.8437 -177.472 81.2188 -177.472 -237.47 36.5267 81.2191 36.5267 -52.1053 GPRESSURE: 2553000 21.5342 -161.646 21.4641 -172.249 -189.388 72.4209 36.97 -8.28389 -44.993 PRESSAVG: 2553000 -12.9379 -40.6252 -13.2162 -40.6252 -18.36 -34.5977 -13.2161 -34.5977 33.3292 GPRESSAVG: 2553000 -12.909 -40.3747 -13.2428 -40.8937 -18.3619 -33.7722 -13.0642 -35.1142 33.295 TIMING: 2553000 CPU: 6719.93, 0.00261219/step Wall: 6719.93, 0.00261219/step, 5.4036 hours remaining, 210.089844 MB of memory in use. ENERGY: 2553000 625.8231 1873.4207 1873.8798 108.5786 -212788.6218 18071.5765 0.0000 0.0000 34565.4049 -155669.9381 299.2354 -190235.3430 -155578.7947 299.6805 -104.8064 -70.9489 561232.2193 0.6771 0.6747 PRESSURE: 2554000 -259.08 -46.7868 -29.6107 -46.7859 56.5429 -80.91 -29.6088 -80.9102 -131.408 GPRESSURE: 2554000 -267.192 4.37603 -10.5228 -112.219 136.199 3.31786 -66.7078 -175.895 -102.443 PRESSAVG: 2554000 -32.6967 -0.359231 -6.67123 -0.359231 -3.34279 35.2096 -6.67121 35.2096 24.9946 GPRESSAVG: 2554000 -32.4097 -0.832161 -6.63913 0.00443452 -3.5944 35.2295 -6.02408 35.5512 25.0391 TIMING: 2554000 CPU: 6722.54, 0.00260347/step Wall: 6722.54, 0.00260347/step, 5.38485 hours remaining, 210.089844 MB of memory in use. ENERGY: 2554000 636.5136 1918.2358 1864.4246 103.0994 -212825.3037 17825.0070 0.0000 0.0000 34493.6128 -155984.4106 298.6139 -190478.0234 -155886.6150 298.9970 -111.3149 -77.8118 560029.4583 -3.6816 -3.6550 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2555000 WRITING COORDINATES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2555000 -375.345 -13.3727 76.9707 -13.371 -236.347 12.5052 76.9705 12.5051 -102.255 GPRESSURE: 2555000 -328.052 -42.9888 65.2231 -28.0627 -203.321 98.3662 47.6367 -90.4581 -71.4148 PRESSAVG: 2555000 32.094 23.844 17.5712 23.844 -28.7829 -4.88918 17.5712 -4.8892 -0.0381825 GPRESSAVG: 2555000 32.0156 23.6107 17.926 24.3973 -28.8448 -4.94995 17.2577 -5.05809 0.0668886 TIMING: 2555000 CPU: 6725.16, 0.0026195/step Wall: 6725.16, 0.0026195/step, 5.41727 hours remaining, 210.089844 MB of memory in use. ENERGY: 2555000 617.6541 1887.1006 1840.9762 110.9054 -212657.1239 17749.3992 0.0000 0.0000 34270.3273 -156180.7610 296.6809 -190451.0883 -156092.2010 298.1391 -237.9824 -200.9293 562067.4493 1.0909 1.0792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2555000 WRITING VELOCITIES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2556000 -136.249 263.8 225.555 263.8 -146.437 -120.836 225.556 -120.836 -231.35 GPRESSURE: 2556000 -128.065 253.573 218.418 238.12 -108.107 -13.3638 223.946 -22.5756 -177.191 PRESSAVG: 2556000 46.3389 -2.8135 9.52033 -2.81351 -37.4189 -21.2389 9.52032 -21.2389 -7.44059 GPRESSAVG: 2556000 46.3417 -2.21948 9.5917 -3.11458 -37.5108 -21.5952 9.49693 -21.4112 -7.37911 TIMING: 2556000 CPU: 6727.77, 0.00261151/step Wall: 6727.77, 0.00261151/step, 5.40001 hours remaining, 210.089844 MB of memory in use. ENERGY: 2556000 604.2417 1853.6463 1863.8391 99.2017 -212894.1630 17899.5050 0.0000 0.0000 34401.2156 -156172.5135 297.8140 -190573.7292 -156070.9682 298.2241 -171.3452 -137.7874 562212.0509 0.4931 0.4839 LDB: ============= START OF LOAD BALANCING ============== 6731.91 LDB: ============== END OF LOAD BALANCING =============== 6731.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6731.91 LDB: ============= START OF LOAD BALANCING ============== 6732.17 LDB: Largest compute 5796 load 0.024363 is 20.3% of average load 0.120190 LDB: Average compute 0.001355 is 1.1% of average load 0.120190 LDB: TIME 6732.18 LOAD: AVG 0.12019 MAX 0.171365 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.375 MB LDB: TIME 6732.18 LOAD: AVG 0.12019 MAX 0.171365 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: TIME 6732.18 LOAD: AVG 0.12019 MAX 0.171365 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6732.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6732.18 PRESSURE: 2557000 128.829 72.2209 -5.92259 72.2209 -144.423 75.8695 -5.9219 75.8699 -181.697 GPRESSURE: 2557000 128.743 86.4519 4.58256 44.3215 -109.407 83.611 18.5653 133.687 -108.994 PRESSAVG: 2557000 27.1474 18.3597 26.5441 18.3597 -27.4923 -15.7051 26.5441 -15.705 13.4326 GPRESSAVG: 2557000 27.4701 18.4104 26.2737 18.4546 -27.5232 -15.5454 26.5717 -15.941 13.3681 TIMING: 2557000 CPU: 6730.38, 0.00260696/step Wall: 6730.38, 0.00260696/step, 5.38989 hours remaining, 211.527344 MB of memory in use. ENERGY: 2557000 631.4633 1889.6224 1852.9049 115.4341 -212988.1952 18200.3927 0.0000 0.0000 34625.6849 -155672.6928 299.7572 -190298.3778 -155573.4157 298.5030 -65.7639 -29.8860 563873.7132 4.3626 4.4383 PRESSURE: 2558000 108.352 -140.784 -93.3085 -140.784 205.766 66.5647 -93.3078 66.5651 330.956 GPRESSURE: 2558000 135.094 -126.513 -27.5854 -135.283 256.888 74.0766 -71.8339 44.7767 341.802 PRESSAVG: 2558000 22.7833 -18.0677 -5.69234 -18.0677 -39.148 13.8416 -5.69237 13.8416 19.6192 GPRESSAVG: 2558000 22.9541 -17.8783 -5.55134 -17.8229 -39.3226 14.4212 -5.23288 13.5387 19.7232 TIMING: 2558000 CPU: 6732.98, 0.00260099/step Wall: 6732.98, 0.00260099/step, 5.37682 hours remaining, 211.527344 MB of memory in use. ENERGY: 2558000 619.9455 1883.8547 1862.5585 109.3804 -213221.3398 18473.6379 0.0000 0.0000 34515.6079 -155756.3549 298.8043 -190271.9628 -155658.3076 298.9874 215.0247 244.5945 561730.7874 1.0848 1.1182 PRESSURE: 2559000 -106.442 -216.708 -47.5091 -216.709 -111.689 12.447 -47.5094 12.4467 -83.9507 GPRESSURE: 2559000 -79.2223 -204.238 32.2966 -233.678 -116.894 -0.506513 -61.1246 22.1565 -19.9562 PRESSAVG: 2559000 4.91892 2.13823 -4.19607 2.13825 -30.9284 17.0296 -4.1961 17.0296 34.0934 GPRESSAVG: 2559000 4.70768 2.02544 -4.10514 1.92123 -30.7081 16.6684 -4.82242 17.3487 33.9981 TIMING: 2559000 CPU: 6735.58, 0.00260201/step Wall: 6735.58, 0.00260201/step, 5.3782 hours remaining, 211.527344 MB of memory in use. ENERGY: 2559000 620.0847 1872.6509 1851.4474 113.0423 -212731.3881 17972.2212 0.0000 0.0000 34684.1763 -155617.7653 300.2636 -190301.9415 -155519.5440 299.8028 -100.6938 -72.0241 562882.1405 2.6946 2.6659 PRESSURE: 2560000 -331.312 24.3112 65.6592 24.3124 300.748 24.1124 65.6594 24.1141 -84.648 GPRESSURE: 2560000 -282.744 9.30465 41.9964 54.5279 304.633 63.1768 53.6424 41.8549 -35.9453 PRESSAVG: 2560000 29.5628 -9.70377 -13.7698 -9.70377 1.95629 26.8764 -13.7698 26.8764 -6.43896 GPRESSAVG: 2560000 29.5243 -9.81358 -13.5907 -9.4724 1.90284 26.6481 -13.8797 27.0786 -6.48652 TIMING: 2560000 CPU: 6738.18, 0.00260445/step Wall: 6738.18, 0.00260445/step, 5.38254 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560000 618.7835 1880.6362 1856.9407 107.7739 -212868.4949 18263.0256 0.0000 0.0000 34584.7941 -155556.5408 299.4032 -190141.3349 -155456.5786 299.2215 -38.4039 -4.6855 562364.9717 8.3600 8.3135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2560000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2560000 WRITING COORDINATES TO RESTART FILE AT STEP 2560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6742.38 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6742.38 LDB: =============== DONE WITH MIGRATION ================ 6742.38 LDB: ============= START OF LOAD BALANCING ============== 6742.64 LDB: Largest compute 5796 load 0.025521 is 21.3% of average load 0.120086 LDB: Average compute 0.001357 is 1.1% of average load 0.120086 LDB: TIME 6742.65 LOAD: AVG 0.120086 MAX 0.171032 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 6742.65 LOAD: AVG 0.120086 MAX 0.171032 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 6742.65 LOAD: AVG 0.120086 MAX 0.171032 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6742.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6742.66 PRESSURE: 2561000 -91.926 -32.4492 -76.9422 -32.4485 -189.786 -3.93967 -76.9413 -3.93888 98.2635 GPRESSURE: 2561000 -39.2175 -53.8056 -40.0722 -15.7939 -153.398 -4.51178 -38.4676 -20.1958 114.057 PRESSAVG: 2561000 30.3996 15.7306 -4.69997 15.7306 -19.2736 -21.5619 -4.69997 -21.5618 2.63898 GPRESSAVG: 2561000 30.4417 15.9716 -4.78665 15.7846 -19.1794 -21.5786 -4.54068 -21.5272 2.40141 TIMING: 2561000 CPU: 6740.86, 0.00267234/step Wall: 6740.86, 0.00267234/step, 5.5221 hours remaining, 211.589844 MB of memory in use. ENERGY: 2561000 675.9839 1889.8215 1842.4304 106.1488 -212435.5038 18032.3491 0.0000 0.0000 34520.9315 -155367.8386 298.8504 -189888.7701 -155270.1990 299.9647 -61.1496 -26.1862 562607.8399 4.5883 4.5546 PRESSURE: 2562000 -2.21198 103.033 84.1952 103.034 108.596 98.2399 84.1954 98.2411 172.827 GPRESSURE: 2562000 99.5596 48.3458 -48.753 134.267 162.813 189.97 139.731 53.4908 125.744 PRESSAVG: 2562000 21.1485 -17.4313 18.5337 -17.4313 -49.3612 4.22401 18.5338 4.22408 24.6234 GPRESSAVG: 2562000 21.142 -18.0725 18.2467 -17.4868 -49.4365 4.6378 18.7822 4.42664 24.7341 TIMING: 2562000 CPU: 6743.46, 0.00260528/step Wall: 6743.46, 0.00260528/step, 5.38279 hours remaining, 211.589844 MB of memory in use. ENERGY: 2562000 672.7248 1892.7695 1845.0462 96.3416 -212659.1758 18301.0504 0.0000 0.0000 34450.6479 -155400.5955 298.2419 -189851.2434 -155302.5264 299.4874 93.0704 129.3724 561417.0718 -1.1964 -1.1868 PRESSURE: 2563000 -227.164 5.1265 -29.5698 5.12589 66.9332 -54.3168 -29.5686 -54.3157 -37.4585 GPRESSURE: 2563000 -192.838 21.636 61.5163 101.552 100.118 -113.719 -99.573 -74.7659 -4.38278 PRESSAVG: 2563000 -6.4192 10.6843 -13.5916 10.6844 -29.4481 15.8973 -13.5916 15.8973 39.591 GPRESSAVG: 2563000 -6.4576 11.0431 -13.7992 10.3272 -29.3884 15.9397 -13.6055 15.3503 39.447 TIMING: 2563000 CPU: 6746.07, 0.0026058/step Wall: 6746.07, 0.0026058/step, 5.38315 hours remaining, 211.589844 MB of memory in use. ENERGY: 2563000 623.4594 1855.1438 1848.4919 103.0621 -212707.1107 18035.3915 0.0000 0.0000 34922.4373 -155319.1248 302.3262 -190241.5620 -155225.9807 300.2901 -65.8965 -32.3674 562731.1568 1.2412 1.2003 PRESSURE: 2564000 63.077 150.643 111.958 150.643 -91.2582 17.1227 111.957 17.1229 158.013 GPRESSURE: 2564000 127.213 213.096 77.2658 54.6727 -81.1724 45.1485 75.3331 -43.9814 186.106 PRESSAVG: 2564000 2.56318 -28.2634 -0.554586 -28.2635 -21.8898 -10.3326 -0.554571 -10.3326 15.2227 GPRESSAVG: 2564000 2.37956 -28.4675 -0.346294 -28.2769 -21.8351 -10.7143 -0.806148 -9.43458 15.1867 TIMING: 2564000 CPU: 6748.68, 0.0026153/step Wall: 6748.68, 0.0026153/step, 5.40205 hours remaining, 211.589844 MB of memory in use. ENERGY: 2564000 639.6360 1866.6864 1873.3452 99.5707 -212725.7772 18075.8526 0.0000 0.0000 34603.2763 -155567.4100 299.5632 -190170.6863 -155476.3813 300.1790 43.2772 77.3823 562081.5390 -1.3680 -1.4229 LDB: ============= START OF LOAD BALANCING ============== 6752.83 LDB: ============== END OF LOAD BALANCING =============== 6752.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6752.83 LDB: ============= START OF LOAD BALANCING ============== 6753.09 LDB: Largest compute 5796 load 0.025184 is 21.0% of average load 0.120167 LDB: Average compute 0.001362 is 1.1% of average load 0.120167 LDB: TIME 6753.09 LOAD: AVG 0.120167 MAX 0.17163 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.305 MB LDB: TIME 6753.09 LOAD: AVG 0.120167 MAX 0.17163 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: TIME 6753.1 LOAD: AVG 0.120167 MAX 0.17163 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: ============== END OF LOAD BALANCING =============== 6753.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6753.1 PRESSURE: 2565000 -95.1567 -31.7924 -24.8972 -31.7928 -79.0318 -68.4415 -24.8973 -68.4407 -88.3243 GPRESSURE: 2565000 -59.234 10.0706 37.7238 -106.479 -38.418 -150.348 -65.5761 -53.0566 -74.8685 PRESSAVG: 2565000 21.6035 30.7131 4.84622 30.7131 -2.94068 -23.0892 4.84622 -23.0892 -23.6113 GPRESSAVG: 2565000 21.3126 30.6012 4.7442 31.0719 -2.92785 -23.0005 4.71046 -23.3275 -23.4364 TIMING: 2565000 CPU: 6751.3, 0.00261443/step Wall: 6751.3, 0.00261443/step, 5.39952 hours remaining, 211.527344 MB of memory in use. ENERGY: 2565000 650.4543 1848.0990 1868.4723 102.5778 -212548.8576 17983.5900 0.0000 0.0000 34542.9675 -155552.6967 299.0411 -190095.6643 -155455.7030 300.2142 -87.5043 -57.5069 561480.6828 -1.6495 -1.6839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2565000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2565000 WRITING COORDINATES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2566000 139.376 50.2636 131.444 50.2635 80.2901 168.844 131.444 168.844 67.3465 GPRESSURE: 2566000 177.587 32.6514 166.269 34.1415 69.5636 147.163 60.7773 198.061 125.758 PRESSAVG: 2566000 -44.0542 7.46346 8.22848 7.46345 10.9441 -9.42843 8.22847 -9.42846 33.5326 GPRESSAVG: 2566000 -43.912 7.587 8.27017 7.1748 10.8485 -9.6337 8.60047 -9.73502 33.4453 TIMING: 2566000 CPU: 6753.94, 0.00264088/step Wall: 6753.94, 0.00264088/step, 5.45341 hours remaining, 211.527344 MB of memory in use. ENERGY: 2566000 654.1262 1897.2968 1850.2746 104.9488 -213088.8750 18359.8369 0.0000 0.0000 34472.7077 -155749.6840 298.4329 -190222.3917 -155657.2159 298.9594 95.6709 124.3030 562476.5920 0.1408 0.1273 PRESSURE: 2567000 -17.0677 120.319 -51.922 120.32 -218.864 -9.43325 -51.9219 -9.43341 15.862 GPRESSURE: 2567000 21.6065 90.4876 -71.7625 144.643 -160.171 -44.9765 -19.676 8.38732 28.2922 PRESSAVG: 2567000 30.1417 -2.14165 -6.60728 -2.14164 -5.59852 30.8414 -6.60728 30.8413 -4.13732 GPRESSAVG: 2567000 29.8943 -2.36502 -6.76792 -2.00334 -5.34674 30.7808 -6.51326 30.9163 -3.86278 TIMING: 2567000 CPU: 6756.55, 0.00260778/step Wall: 6756.55, 0.00260778/step, 5.38435 hours remaining, 211.527344 MB of memory in use. ENERGY: 2567000 657.4743 1859.6833 1891.6607 125.9609 -212492.8820 18031.4416 0.0000 0.0000 34314.7660 -155611.8953 297.0656 -189926.6613 -155523.3050 298.8807 -73.3567 -36.7573 563270.2795 6.8020 6.8949 PRESSURE: 2568000 -83.7573 -67.4755 -99.9058 -67.4756 -238.622 141.297 -99.9056 141.298 -150.937 GPRESSURE: 2568000 -35.193 -51.3558 -61.2233 -39.2951 -183.533 104.828 -167.844 132.314 -144.905 PRESSAVG: 2568000 26.5914 2.29676 -6.06965 2.29678 -11.3362 18.9084 -6.06966 18.9084 -7.36252 GPRESSAVG: 2568000 27.1126 2.5156 -5.76572 2.572 -11.7328 19.2372 -5.9589 19.1023 -7.43922 TIMING: 2568000 CPU: 6759.15, 0.00260096/step Wall: 6759.15, 0.00260096/step, 5.36954 hours remaining, 211.527344 MB of memory in use. ENERGY: 2568000 595.5514 1847.5375 1847.5494 112.3805 -212946.4981 17944.8226 0.0000 0.0000 34762.1122 -155836.5446 300.9383 -190598.6567 -155742.1099 298.9093 -157.7721 -121.2101 562283.2183 2.6309 2.6469 LDB: ============= START OF LOAD BALANCING ============== 6763.29 LDB: ============== END OF LOAD BALANCING =============== 6763.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6763.29 LDB: ============= START OF LOAD BALANCING ============== 6763.55 LDB: Largest compute 5796 load 0.024210 is 20.1% of average load 0.120153 LDB: Average compute 0.001358 is 1.1% of average load 0.120153 LDB: TIME 6763.56 LOAD: AVG 0.120153 MAX 0.173274 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 6763.56 LOAD: AVG 0.120153 MAX 0.173274 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 6763.56 LOAD: AVG 0.120153 MAX 0.173274 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: ============== END OF LOAD BALANCING =============== 6763.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6763.56 PRESSURE: 2569000 -63.9072 -73.9516 57.8344 -73.9518 -97.848 -225.133 57.834 -225.132 101.681 GPRESSURE: 2569000 -30.3115 -72.4871 -16.7638 -115.45 -81.8925 -158.267 27.9924 -217.639 137.998 PRESSAVG: 2569000 -24.9385 7.27119 18.8253 7.27116 -12.3407 17.6485 18.8253 17.6485 30.0058 GPRESSAVG: 2569000 -24.6824 7.48699 19.2589 6.8462 -12.3019 17.4299 18.4421 17.0545 29.7807 TIMING: 2569000 CPU: 6761.76, 0.00260986/step Wall: 6761.76, 0.00260986/step, 5.38719 hours remaining, 212.484375 MB of memory in use. ENERGY: 2569000 628.6921 1855.3145 1842.5806 105.9139 -212991.7902 18188.7905 0.0000 0.0000 34739.1276 -155631.3710 300.7393 -190370.4985 -155536.6471 299.4375 -20.0246 8.5980 561702.7386 -2.4245 -2.4012 PRESSURE: 2570000 -269.86 186.367 29.9786 186.367 -217.099 -46.6854 29.9786 -46.6862 82.8563 GPRESSURE: 2570000 -231.14 161.288 18.0271 139.432 -158.879 -113.689 13.4973 -1.67974 93.4357 PRESSAVG: 2570000 -26.2944 12.6095 -10.2503 12.6095 -5.09519 -17.7885 -10.2503 -17.7885 23.0761 GPRESSAVG: 2570000 -26.2989 12.359 -11.0466 12.5337 -5.15101 -17.7918 -9.91676 -16.824 23.2947 TIMING: 2570000 CPU: 6764.36, 0.00259942/step Wall: 6764.36, 0.00259942/step, 5.3649 hours remaining, 212.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570000 618.9382 1767.7539 1883.1224 96.1630 -212983.0371 18042.0476 0.0000 0.0000 34788.6336 -155786.3784 301.1679 -190575.0120 -155688.4972 299.3443 -134.7008 -98.8614 562620.7406 -2.7711 -2.7184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2570000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2570000 WRITING COORDINATES TO RESTART FILE AT STEP 2570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2571000 113.609 139.331 104.497 139.332 225.305 11.1048 104.496 11.1044 148.01 GPRESSURE: 2571000 142.98 54.6771 67.3089 153.075 231.062 -67.7293 67.7352 93.2671 212.192 PRESSAVG: 2571000 -11.566 -29.9466 11.306 -29.9466 19.6819 -18.5876 11.306 -18.5876 1.06311 GPRESSAVG: 2571000 -11.7431 -29.8628 11.4637 -29.8814 19.8507 -18.5331 11.3127 -18.9869 1.17482 TIMING: 2571000 CPU: 6766.97, 0.00261244/step Wall: 6766.97, 0.00261244/step, 5.39106 hours remaining, 212.609375 MB of memory in use. ENERGY: 2571000 621.4792 1926.3746 1856.2752 115.1600 -213450.0889 18518.4781 0.0000 0.0000 34515.1616 -155897.1601 298.8004 -190412.3218 -155813.4144 299.3387 162.3079 195.4114 562922.9320 3.0597 3.0942 PRESSURE: 2572000 -139.907 63.9915 1.9478 63.9913 -128.741 104.936 1.94872 104.935 54.0989 GPRESSURE: 2572000 -139.994 8.32097 -63.0533 79.6499 -84.1464 134.515 46.6895 53.9936 90.8268 PRESSAVG: 2572000 24.1383 29.0627 18.5647 29.0627 -2.46854 -17.2694 18.5646 -17.2694 -9.46476 GPRESSAVG: 2572000 24.2221 29.8083 18.6257 29.3008 -2.83325 -17.2351 18.5451 -17.071 -9.52955 TIMING: 2572000 CPU: 6769.56, 0.00259564/step Wall: 6769.56, 0.00259564/step, 5.35566 hours remaining, 212.609375 MB of memory in use. ENERGY: 2572000 667.8589 1898.5782 1855.4028 108.9503 -213030.3542 18174.2280 0.0000 0.0000 34595.5731 -155729.7629 299.4965 -190325.3359 -155635.2435 299.0815 -71.5162 -44.4380 561708.5041 4.0683 3.9531 LDB: ============= START OF LOAD BALANCING ============== 6773.71 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6773.71 LDB: =============== DONE WITH MIGRATION ================ 6773.71 LDB: ============= START OF LOAD BALANCING ============== 6773.97 LDB: Largest compute 5796 load 0.024211 is 20.2% of average load 0.120154 LDB: Average compute 0.001359 is 1.1% of average load 0.120154 LDB: TIME 6773.97 LOAD: AVG 0.120154 MAX 0.174903 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 6773.97 LOAD: AVG 0.120154 MAX 0.174903 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: TIME 6773.97 LOAD: AVG 0.120154 MAX 0.174903 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: ============== END OF LOAD BALANCING =============== 6773.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6773.98 PRESSURE: 2573000 -196.159 187.159 -104.548 187.16 248.36 146.09 -104.548 146.091 -45.9926 GPRESSURE: 2573000 -164.639 225.446 -118.491 235.294 325.531 19.9208 -71.6642 154.85 -51.1258 PRESSAVG: 2573000 -12.6066 51.5065 -26.0646 51.5065 -17.8517 6.93735 -26.0646 6.93737 34.5026 GPRESSAVG: 2573000 -12.5523 51.4218 -25.7481 51.3273 -17.8619 7.14858 -26.3628 6.39451 34.5965 TIMING: 2573000 CPU: 6772.18, 0.00261204/step Wall: 6772.18, 0.00261204/step, 5.38879 hours remaining, 210.554688 MB of memory in use. ENERGY: 2573000 648.7183 1897.5562 1876.9144 97.1350 -213325.1807 18207.5170 0.0000 0.0000 34573.1013 -156024.2385 299.3020 -190597.3398 -155926.0348 298.6929 2.0696 36.5886 561897.2655 1.3481 1.3941 PRESSURE: 2574000 -14.5413 -161.992 -60.8253 -161.993 73.5537 -61.4481 -60.8248 -61.447 33.6623 GPRESSURE: 2574000 45.6852 -141.854 -76.5614 -199.293 117.508 -62.0656 -31.3491 -172.447 24.7081 PRESSAVG: 2574000 -1.44139 16.056 -12.597 16.056 16.015 2.28367 -12.597 2.28366 -17.318 GPRESSAVG: 2574000 -1.49658 15.7773 -12.5118 16.121 16.1075 2.3134 -12.7101 2.49228 -17.1993 TIMING: 2574000 CPU: 6774.77, 0.00259777/step Wall: 6774.77, 0.00259777/step, 5.35861 hours remaining, 210.757812 MB of memory in use. ENERGY: 2574000 610.2463 1881.3364 1865.9610 100.4540 -212956.3762 18101.2367 0.0000 0.0000 34654.9007 -155742.2411 300.0101 -190397.1418 -155652.2377 298.7357 30.8916 62.6338 561334.1953 -0.9148 -0.8628 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2575000 WRITING COORDINATES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2575000 -201.109 -49.7368 -76.7792 -49.7373 -6.1148 -25.2517 -76.7795 -25.2535 94.4362 GPRESSURE: 2575000 -157.989 -19.128 -24.9624 -117.41 39.4143 -55.4031 -38.8964 -83.4178 91.2383 PRESSAVG: 2575000 0.446733 -6.03633 10.2129 -6.03636 -29.1759 6.60756 10.2129 6.60759 48.2203 GPRESSAVG: 2575000 0.545427 -6.03386 9.83146 -6.17856 -29.2783 6.48917 10.2449 6.6376 48.4555 TIMING: 2575000 CPU: 6777.45, 0.00267878/step Wall: 6777.45, 0.00267878/step, 5.52499 hours remaining, 210.812500 MB of memory in use. ENERGY: 2575000 647.6687 1905.2304 1839.5781 106.7506 -212979.4703 18169.7900 0.0000 0.0000 34461.7388 -155848.7137 298.3379 -190310.4525 -155751.6439 298.9162 -37.5960 -9.1122 560127.5705 6.4970 6.5742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2575000 PRESSURE: 2576000 -101.24 -13.5535 -59.8077 -13.5552 -242.813 210.448 -59.8071 210.447 -201.675 GPRESSURE: 2576000 -31.8431 13.8473 -76.6579 -44.3423 -199.096 147.384 -22.1145 225.485 -211.54 PRESSAVG: 2576000 -14.1432 -2.83218 2.71334 -2.83219 9.42199 -27.4351 2.71333 -27.4351 -2.91216 GPRESSAVG: 2576000 -14.3385 -2.70833 2.78537 -2.55739 9.69747 -27.3317 3.07248 -27.6142 -3.00308 TIMING: 2576000 CPU: 6780.05, 0.00260099/step Wall: 6780.05, 0.00260099/step, 5.36382 hours remaining, 210.812500 MB of memory in use. ENERGY: 2576000 636.1040 1889.4146 1854.7040 116.1255 -212672.1845 17803.6689 0.0000 0.0000 34368.3469 -156003.8206 297.5294 -190372.1675 -155914.1543 298.0134 -181.9093 -147.4931 563107.4334 -2.5445 -2.5480 LDB: ============= START OF LOAD BALANCING ============== 6784.2 LDB: ============== END OF LOAD BALANCING =============== 6784.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6784.2 LDB: ============= START OF LOAD BALANCING ============== 6784.46 LDB: Largest compute 5796 load 0.025295 is 21.0% of average load 0.120201 LDB: Average compute 0.001360 is 1.1% of average load 0.120201 LDB: TIME 6784.46 LOAD: AVG 0.120201 MAX 0.173289 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 6784.46 LOAD: AVG 0.120201 MAX 0.173289 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 6784.46 LOAD: AVG 0.120201 MAX 0.173289 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6784.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6784.47 PRESSURE: 2577000 41.4642 -27.0011 -84.1049 -27.002 -228.73 -88.0206 -84.106 -88.0218 -63.0738 GPRESSURE: 2577000 61.3344 19.0942 -149.006 -57.5266 -159.995 -20.3805 -2.07756 -115.884 -49.2903 PRESSAVG: 2577000 37.3849 -18.0745 -5.5636 -18.0745 -19.7247 -14.3008 -5.56357 -14.3008 -26.1628 GPRESSAVG: 2577000 37.5804 -18.2125 -5.73553 -18.2597 -19.9007 -14.4619 -5.89062 -14.187 -26.1481 TIMING: 2577000 CPU: 6782.66, 0.00260929/step Wall: 6782.66, 0.00260929/step, 5.38022 hours remaining, 211.003906 MB of memory in use. ENERGY: 2577000 641.9965 1866.0175 1878.8145 100.9023 -213057.9205 18086.4301 0.0000 0.0000 34625.1617 -155858.5980 299.7527 -190483.7597 -155761.9127 298.9367 -83.4465 -49.3168 562167.2773 -2.8342 -2.8228 PRESSURE: 2578000 -33.7391 -110.674 -123.122 -110.674 -136.331 -79.7011 -123.121 -79.7024 -141.646 GPRESSURE: 2578000 25.8256 -142.237 -17.3605 -63.8176 -125.992 -59.2539 -127.967 -95.6387 -107.345 PRESSAVG: 2578000 35.3798 -7.35678 12.5655 -7.3568 -37.9294 -6.84708 12.5654 -6.8471 6.47405 GPRESSAVG: 2578000 35.3788 -6.97869 12.7975 -7.46634 -37.9138 -6.58344 12.9817 -6.80771 6.44839 TIMING: 2578000 CPU: 6785.26, 0.00260214/step Wall: 6785.26, 0.00260214/step, 5.36474 hours remaining, 211.003906 MB of memory in use. ENERGY: 2578000 645.5989 1877.2925 1847.1667 99.5705 -212548.5648 18072.5635 0.0000 0.0000 34311.5020 -155694.8707 297.0373 -190006.3727 -155604.2324 298.7345 -103.9056 -69.1705 562090.5904 1.3081 1.3045 PRESSURE: 2579000 -24.6772 105.629 74.9385 105.629 -168.719 -104.554 74.9382 -104.554 -243.122 GPRESSURE: 2579000 -7.77823 107.377 102.513 49.8457 -107.352 -121.006 59.8412 -87.5501 -218.548 PRESSAVG: 2579000 36.4091 10.3964 10.6287 10.3964 -40.422 -8.25671 10.6287 -8.2567 -5.81785 GPRESSAVG: 2579000 36.8438 10.0231 10.4911 10.2551 -40.4869 -8.54316 10.6256 -8.10366 -5.79966 TIMING: 2579000 CPU: 6787.86, 0.00259796/step Wall: 6787.86, 0.00259796/step, 5.35541 hours remaining, 211.003906 MB of memory in use. ENERGY: 2579000 637.8902 1906.6595 1887.4141 97.5806 -212274.3746 17879.6859 0.0000 0.0000 34445.1782 -155419.9661 298.1946 -189865.1443 -155327.7438 299.4659 -145.5062 -111.2261 562563.0267 -3.2769 -3.1476 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2580000 WRITING COORDINATES TO RESTART FILE AT STEP 2580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2580000 130.475 48.208 14.9987 48.2078 311.081 41.9997 14.9988 42.0008 -17.0251 GPRESSURE: 2580000 136.026 66.2027 -61.0313 1.99496 363.813 47.1247 17.6667 -5.8033 22.6953 PRESSAVG: 2580000 -22.0087 -6.08281 -10.0468 -6.0828 -19.0361 -15.4563 -10.0468 -15.4563 25.781 GPRESSAVG: 2580000 -22.0744 -5.45695 -10.2346 -6.22755 -18.9322 -15.2737 -10.5324 -15.1811 25.5771 TIMING: 2580000 CPU: 6790.53, 0.00266894/step Wall: 6790.53, 0.00266894/step, 5.50098 hours remaining, 211.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580000 647.0950 1906.1503 1841.5254 97.8240 -213357.2956 18395.2166 0.0000 0.0000 34630.6236 -155838.8607 299.8000 -190469.4843 -155740.2737 299.5367 141.5105 174.1781 561442.6060 -5.0879 -5.1432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2580000 LDB: ============= START OF LOAD BALANCING ============== 6794.68 LDB: ============== END OF LOAD BALANCING =============== 6794.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6794.68 LDB: ============= START OF LOAD BALANCING ============== 6794.94 LDB: Largest compute 5796 load 0.025373 is 21.1% of average load 0.120201 LDB: Average compute 0.001358 is 1.1% of average load 0.120201 LDB: TIME 6794.95 LOAD: AVG 0.120201 MAX 0.174668 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.129 MB LDB: TIME 6794.95 LOAD: AVG 0.120201 MAX 0.174668 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: TIME 6794.95 LOAD: AVG 0.120201 MAX 0.174668 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6794.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6794.95 PRESSURE: 2581000 -231.24 236.278 11.9173 236.278 -342.703 3.89276 11.9173 3.89239 -26.147 GPRESSURE: 2581000 -155.727 139.082 79.5213 236.155 -316.569 -53.8191 -70.9311 24.3278 -42.7773 PRESSAVG: 2581000 -7.38717 -10.1297 32.1567 -10.1298 1.57328 17.1447 32.1567 17.1446 2.7041 GPRESSAVG: 2581000 -7.23544 -10.7996 32.6537 -9.6065 1.38571 17.2144 32.2509 16.8449 2.81832 TIMING: 2581000 CPU: 6793.16, 0.00262883/step Wall: 6793.16, 0.00262883/step, 5.41758 hours remaining, 212.417969 MB of memory in use. ENERGY: 2581000 665.6802 1912.8779 1837.5175 112.3780 -212549.3942 17791.7456 0.0000 0.0000 34636.0701 -155593.1250 299.8471 -190229.1951 -155499.5071 298.7671 -200.0300 -171.6911 561189.7508 -1.0366 -1.0105 PRESSURE: 2582000 38.5989 225.487 55.9698 225.486 -124.821 -199.088 55.9689 -199.088 -170.179 GPRESSURE: 2582000 59.484 101.684 21.4587 183.987 -127.305 -195.785 94.5011 -140.174 -87.0446 PRESSAVG: 2582000 -9.31474 4.67771 1.11881 4.6777 4.76505 22.7464 1.11878 22.7464 20.3647 GPRESSAVG: 2582000 -9.07384 4.81053 0.850305 4.85158 4.714 22.863 1.37866 22.8805 20.271 TIMING: 2582000 CPU: 6795.77, 0.00260633/step Wall: 6795.77, 0.00260633/step, 5.37049 hours remaining, 212.617188 MB of memory in use. ENERGY: 2582000 645.9309 1869.6303 1883.4606 98.6075 -212401.5075 17840.1143 0.0000 0.0000 34714.3495 -155349.4142 300.5248 -190063.7638 -155260.2176 299.7331 -85.4670 -51.6220 562372.5848 5.2717 5.3037 PRESSURE: 2583000 -373.103 59.1677 107.088 59.1683 -244.426 -72.7979 107.089 -72.7998 91.9206 GPRESSURE: 2583000 -346.361 -20.1662 104.349 117.612 -181.936 -65.4742 33.7169 -70.6905 106.778 PRESSAVG: 2583000 -36.7774 -1.99055 -12.8461 -1.99054 9.73254 20.3089 -12.8461 20.3089 35.7178 GPRESSAVG: 2583000 -36.8383 -2.14413 -13.0312 -2.29014 9.76797 19.5961 -12.5667 20.335 35.777 TIMING: 2583000 CPU: 6798.37, 0.00259983/step Wall: 6798.37, 0.00259983/step, 5.35637 hours remaining, 212.617188 MB of memory in use. ENERGY: 2583000 607.5695 1882.7381 1880.2650 98.7122 -212793.2414 17905.7858 0.0000 0.0000 34699.0752 -155719.0956 300.3926 -190418.1708 -155627.1403 299.1146 -175.2027 -140.5067 564252.4648 2.8910 2.9022 PRESSURE: 2584000 203.872 -65.2751 62.9912 -65.2744 193.412 -123.61 62.9932 -123.61 -37.5124 GPRESSURE: 2584000 221.497 -79.947 46.46 -62.6442 256.971 -126.592 110.893 -179.654 -2.73914 PRESSAVG: 2584000 -5.88532 18.0077 0.389838 18.0077 21.317 -7.05815 0.389817 -7.05812 -29.69 GPRESSAVG: 2584000 -5.96478 18.0907 1.03552 17.7865 21.4916 -6.66431 0.220607 -6.99151 -29.9707 TIMING: 2584000 CPU: 6800.97, 0.00260114/step Wall: 6800.97, 0.00260114/step, 5.35835 hours remaining, 212.617188 MB of memory in use. ENERGY: 2584000 656.1820 1939.0205 1843.3133 105.8214 -213457.7539 18376.8952 0.0000 0.0000 34642.2817 -155894.2397 299.9009 -190536.5214 -155793.0621 298.6719 119.9240 158.5763 561704.2314 -4.7528 -4.8146 LDB: ============= START OF LOAD BALANCING ============== 6805.11 LDB: ============== END OF LOAD BALANCING =============== 6805.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6805.11 LDB: ============= START OF LOAD BALANCING ============== 6805.38 LDB: Largest compute 5796 load 0.025492 is 21.2% of average load 0.120182 LDB: Average compute 0.001361 is 1.1% of average load 0.120182 LDB: TIME 6805.38 LOAD: AVG 0.120182 MAX 0.175866 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.965 MB LDB: TIME 6805.38 LOAD: AVG 0.120182 MAX 0.175866 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: TIME 6805.38 LOAD: AVG 0.120182 MAX 0.175866 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6805.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6805.39 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2585000 WRITING COORDINATES TO RESTART FILE AT STEP 2585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2585000 68.099 25.874 -9.73464 25.8747 23.9793 -58.7375 -9.73544 -58.7386 294.911 GPRESSURE: 2585000 138.903 -74.6108 -61.8209 75.5246 21.5027 -4.64951 -78.1192 -151.402 323.583 PRESSAVG: 2585000 -11.3999 22.9535 8.97431 22.9536 2.56065 -14.8732 8.97431 -14.8732 19.1915 GPRESSAVG: 2585000 -11.5229 22.7332 8.54881 22.8809 2.53685 -15.0645 8.87204 -14.8005 18.9804 TIMING: 2585000 CPU: 6803.6, 0.00263001/step Wall: 6803.6, 0.00263001/step, 5.41709 hours remaining, 212.039062 MB of memory in use. ENERGY: 2585000 630.9634 1906.9325 1881.4211 101.0241 -213375.6113 18524.1327 0.0000 0.0000 34489.1980 -155841.9395 298.5756 -190331.1375 -155755.9517 298.2445 128.9965 161.3296 560689.7212 3.4508 3.3315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2585000 WRITING VELOCITIES TO RESTART FILE AT STEP 2585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2586000 -13.866 -33.8174 13.6101 -33.8183 -208.477 -45.2649 13.6096 -45.2664 220.393 GPRESSURE: 2586000 -21.1483 5.57847 29.3805 11.3043 -100.529 -8.30882 -9.60641 -132.63 204.022 PRESSAVG: 2586000 11.02 32.9778 6.22391 32.9778 -19.9768 4.79064 6.22393 4.79065 5.52492 GPRESSAVG: 2586000 10.9208 33.3757 6.5383 33.1685 -20.0699 4.81744 5.87806 4.76034 5.6991 TIMING: 2586000 CPU: 6806.2, 0.00260656/step Wall: 6806.2, 0.00260656/step, 5.36806 hours remaining, 212.039062 MB of memory in use. ENERGY: 2586000 613.7147 1834.7395 1869.3169 109.2443 -212548.6241 18007.2370 0.0000 0.0000 34749.5074 -155364.8643 300.8292 -190114.3717 -155268.1373 299.4414 -0.6502 27.4483 561824.3978 -1.1439 -1.1500 PRESSURE: 2587000 -138.949 -99.5602 41.0566 -99.5608 -225.495 -12.7156 41.0562 -12.7152 -153.748 GPRESSURE: 2587000 -80.4181 -98.8016 9.63693 -145.624 -156.679 26.1739 113.658 -26.1359 -176.949 PRESSAVG: 2587000 4.16775 16.7872 40.9004 16.7871 -23.1014 4.54113 40.9004 4.5411 10.0563 GPRESSAVG: 2587000 4.51562 16.7981 40.3957 16.9198 -23.2803 4.91406 41.0863 4.2797 9.8186 TIMING: 2587000 CPU: 6808.81, 0.00260493/step Wall: 6808.81, 0.00260493/step, 5.36399 hours remaining, 212.039062 MB of memory in use. ENERGY: 2587000 627.3809 1963.2844 1839.2998 103.4644 -212504.8265 18062.5252 0.0000 0.0000 34457.2100 -155451.6618 298.2987 -189908.8717 -155356.9096 299.8151 -172.7307 -138.0154 564339.8594 -2.9591 -2.9820 PRESSURE: 2588000 -72.5182 62.2131 -5.17293 62.2129 73.1875 -16.0043 -5.17295 -16.0044 -76.3289 GPRESSURE: 2588000 -55.7549 -45.7121 0.891248 131.231 123.78 -9.47265 60.9868 -13.3834 -50.3137 PRESSAVG: 2588000 10.8623 -11.3686 -6.65051 -11.3686 10.5099 22.0989 -6.65052 22.0989 -31.358 GPRESSAVG: 2588000 10.5305 -11.5512 -6.45176 -11.2627 10.661 21.626 -6.55347 22.2396 -31.1207 TIMING: 2588000 CPU: 6811.41, 0.00259644/step Wall: 6811.41, 0.00259644/step, 5.34578 hours remaining, 212.039062 MB of memory in use. ENERGY: 2588000 638.8862 1922.1804 1845.3693 115.6033 -213067.5884 18110.1581 0.0000 0.0000 34572.7371 -155862.6541 299.2988 -190435.3912 -155767.1363 299.0710 -25.2199 5.9038 564007.1366 -3.3286 -3.3097 LDB: ============= START OF LOAD BALANCING ============== 6815.55 LDB: ============== END OF LOAD BALANCING =============== 6815.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6815.55 LDB: ============= START OF LOAD BALANCING ============== 6815.81 LDB: Largest compute 5796 load 0.024773 is 20.6% of average load 0.120173 LDB: Average compute 0.001356 is 1.1% of average load 0.120173 LDB: TIME 6815.82 LOAD: AVG 0.120173 MAX 0.17457 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 6815.82 LOAD: AVG 0.120173 MAX 0.17457 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 6815.82 LOAD: AVG 0.120173 MAX 0.17457 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 6815.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6815.82 PRESSURE: 2589000 -254.456 49.7755 119.159 49.7756 25.3091 63.2833 119.158 63.2828 -107.587 GPRESSURE: 2589000 -181.819 59.7389 94.6395 91.617 18.4204 45.1635 154.732 72.7747 -74.4447 PRESSAVG: 2589000 15.0759 -23.1936 20.1452 -23.1936 16.2822 -21.1266 20.1453 -21.1266 -14.7221 GPRESSAVG: 2589000 15.3677 -22.9644 20.0918 -23.4256 16.2109 -20.7601 20.3093 -21.2472 -14.8221 TIMING: 2589000 CPU: 6814.02, 0.00261337/step Wall: 6814.02, 0.00261337/step, 5.37991 hours remaining, 213.066406 MB of memory in use. ENERGY: 2589000 671.9812 1883.8431 1818.7529 97.0462 -212914.2928 18102.1147 0.0000 0.0000 34510.4544 -155830.1003 298.7597 -190340.5547 -155734.2767 297.9538 -112.2445 -79.2809 562894.0410 5.5453 5.5855 PRESSURE: 2590000 -15.0181 92.2286 58.512 92.2302 -295.205 -23.7229 58.5127 -23.7225 -194.238 GPRESSURE: 2590000 -3.11409 28.0301 -56.7739 44.1846 -212.796 -57.8738 53.0569 -36.8961 -183.928 PRESSAVG: 2590000 16.6457 -9.72653 -6.66233 -9.72653 -31.8788 23.8239 -6.66234 23.8238 7.43921 GPRESSAVG: 2590000 16.2833 -9.77786 -6.32685 -9.72205 -31.6774 23.7636 -7.30503 23.7187 7.62205 TIMING: 2590000 CPU: 6816.62, 0.00260084/step Wall: 6816.62, 0.00260084/step, 5.35339 hours remaining, 213.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590000 629.1930 1873.8590 1857.2865 89.8631 -212961.4595 17889.1604 0.0000 0.0000 34579.5733 -156042.5241 299.3580 -190622.0975 -155949.0194 298.8431 -168.1536 -133.2795 562083.4880 -2.5980 -2.5907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2590000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2590000 WRITING COORDINATES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2591000 -32.2217 0.0207326 -64.0556 0.0193582 -160.724 -234.972 -64.0549 -234.971 146.906 GPRESSURE: 2591000 18.2494 -55.959 -50.7824 47.4662 -163.4 -277.274 -41.6809 -194.16 189.229 PRESSAVG: 2591000 7.44834 6.61079 28.494 6.61079 7.28182 -21.6454 28.494 -21.6454 -22.4548 GPRESSAVG: 2591000 7.54039 6.54774 28.265 6.3774 6.95212 -21.7062 28.7804 -21.4964 -22.3469 TIMING: 2591000 CPU: 6819.28, 0.00266383/step Wall: 6819.28, 0.00266383/step, 5.4823 hours remaining, 213.066406 MB of memory in use. ENERGY: 2591000 651.5871 1883.7465 1833.5446 106.5916 -213269.8803 18340.8035 0.0000 0.0000 34328.5999 -156125.0072 297.1853 -190453.6071 -156035.3555 297.9038 -15.3467 14.6929 562105.3740 -2.5749 -2.6181 PRESSURE: 2592000 -119.001 -4.93781 54.9296 -4.93834 -1.30468 -43.1009 54.9299 -43.1011 -35.0616 GPRESSURE: 2592000 -70.4583 -32.5665 -2.92865 -104.925 75.2818 6.28147 59.0995 52.5188 -54.9154 PRESSAVG: 2592000 52.5404 -10.8526 -30.4321 -10.8526 7.67834 -2.57925 -30.4322 -2.57932 -40.9081 GPRESSAVG: 2592000 52.5167 -10.933 -30.9011 -11.0764 7.95908 -2.58319 -29.9613 -2.4194 -41.0627 TIMING: 2592000 CPU: 6821.89, 0.00260759/step Wall: 6821.89, 0.00260759/step, 5.36584 hours remaining, 213.066406 MB of memory in use. ENERGY: 2592000 643.6735 1849.6679 1873.3972 105.3624 -213041.1073 18208.8125 0.0000 0.0000 34551.2056 -155808.9882 299.1124 -190360.1938 -155715.3167 298.6714 -51.7890 -16.6973 563510.6818 6.4369 6.4710 LDB: ============= START OF LOAD BALANCING ============== 6826.04 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6826.04 LDB: =============== DONE WITH MIGRATION ================ 6826.04 LDB: ============= START OF LOAD BALANCING ============== 6826.3 LDB: Largest compute 5796 load 0.024791 is 20.6% of average load 0.120339 LDB: Average compute 0.001359 is 1.1% of average load 0.120339 LDB: TIME 6826.31 LOAD: AVG 0.120339 MAX 0.174909 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.414 MB LDB: TIME 6826.31 LOAD: AVG 0.120339 MAX 0.174909 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.559 MB LDB: TIME 6826.31 LOAD: AVG 0.120339 MAX 0.174909 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.559 MB LDB: ============== END OF LOAD BALANCING =============== 6826.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6826.31 PRESSURE: 2593000 -180.136 9.09774 123.928 9.09658 52.3467 30.5882 123.927 30.5883 -154.345 GPRESSURE: 2593000 -209.533 -10.7752 29.9698 72.6189 92.8667 34.5759 183.467 39.9775 -79.0209 PRESSAVG: 2593000 -23.0568 8.88381 -0.645433 8.88382 13.9175 28.1846 -0.645452 28.1847 15.2492 GPRESSAVG: 2593000 -23.0395 8.69653 -0.821069 9.17205 14.0697 28.2377 -0.9684 28.2438 15.1902 TIMING: 2593000 CPU: 6824.51, 0.00261764/step Wall: 6824.51, 0.00261764/step, 5.38579 hours remaining, 211.386719 MB of memory in use. ENERGY: 2593000 638.2866 1932.4859 1867.1335 103.3753 -213181.7960 18195.6930 0.0000 0.0000 34407.4371 -156037.3847 297.8678 -190444.8217 -155940.8987 298.8172 -94.0445 -65.2289 560685.0561 2.0366 2.0735 PRESSURE: 2594000 -3.89717 112.823 27.483 112.823 -4.5223 152.554 27.483 152.554 -295.628 GPRESSURE: 2594000 34.9054 57.8556 101.668 98.2817 29.2372 145.273 -87.4858 158.165 -269.59 PRESSAVG: 2594000 0.614252 -22.8858 6.3849 -22.8858 19.9995 60.0201 6.38493 60.0201 -13.9919 GPRESSAVG: 2594000 0.884005 -23.0131 6.50467 -22.7892 19.6326 59.8919 6.30866 60.1539 -14.0341 TIMING: 2594000 CPU: 6827.11, 0.00260039/step Wall: 6827.11, 0.00260039/step, 5.34958 hours remaining, 211.386719 MB of memory in use. ENERGY: 2594000 605.6533 1868.8039 1835.2637 111.5062 -213037.3454 18065.9741 0.0000 0.0000 34724.3825 -155825.7616 300.6116 -190550.1441 -155724.1365 298.5834 -101.3493 -68.4825 562890.0439 2.2073 2.1608 PRESSURE: 2595000 120.644 -186.055 -96.7466 -186.055 105.166 102.266 -96.7469 102.265 116.624 GPRESSURE: 2595000 148.737 -214.794 -142.567 -168.716 144.608 38.6475 -124.859 108.484 161.461 PRESSAVG: 2595000 30.6149 2.20369 -13.4884 2.20371 -11.8763 4.09465 -13.4884 4.0947 -2.65939 GPRESSAVG: 2595000 30.372 2.31181 -13.5235 2.30059 -11.5761 4.2708 -13.5179 3.6668 -2.87631 TIMING: 2595000 CPU: 6829.71, 0.00260105/step Wall: 6829.71, 0.00260105/step, 5.35022 hours remaining, 211.386719 MB of memory in use. ENERGY: 2595000 620.1144 1897.3096 1857.5202 104.7964 -213170.9851 18411.4835 0.0000 0.0000 34514.5450 -155765.2160 298.7951 -190279.7610 -155671.0130 299.0881 114.1447 151.6017 561942.8091 5.3597 5.3065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2595000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2595000 WRITING COORDINATES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2596000 -42.4564 -26.655 180.88 -26.6552 17.3933 -37.9969 180.88 -37.9985 -102.591 GPRESSURE: 2596000 42.2367 -25.0515 73.6439 -13.4642 52.5089 -42.6349 260.579 -57.3889 -140.842 PRESSAVG: 2596000 -29.7579 -13.3944 7.8784 -13.3944 -2.62209 -6.35192 7.87842 -6.35194 17.9984 GPRESSAVG: 2596000 -29.8849 -13.2857 8.268 -13.4003 -2.93379 -6.28051 8.06416 -6.4802 18.3473 TIMING: 2596000 CPU: 6832.35, 0.00264197/step Wall: 6832.35, 0.00264197/step, 5.43365 hours remaining, 211.386719 MB of memory in use. ENERGY: 2596000 616.9134 1862.8343 1879.9031 104.1615 -213088.9014 18203.8111 0.0000 0.0000 34537.7843 -155883.4938 298.9963 -190421.2781 -155784.2983 299.1015 -42.5514 -15.3654 562364.2148 -4.7939 -4.8238 LDB: ============= START OF LOAD BALANCING ============== 6836.5 LDB: ============== END OF LOAD BALANCING =============== 6836.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6836.5 LDB: ============= START OF LOAD BALANCING ============== 6836.76 LDB: Largest compute 5796 load 0.026031 is 21.7% of average load 0.120115 LDB: Average compute 0.001361 is 1.1% of average load 0.120115 LDB: TIME 6836.76 LOAD: AVG 0.120115 MAX 0.171587 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.738 MB LDB: TIME 6836.76 LOAD: AVG 0.120115 MAX 0.171587 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.738 MB LDB: TIME 6836.76 LOAD: AVG 0.120115 MAX 0.171587 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.738 MB LDB: ============== END OF LOAD BALANCING =============== 6836.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6836.77 PRESSURE: 2597000 15.8178 -80.9061 -185.971 -80.9066 -51.2582 9.21849 -185.971 9.21835 358.095 GPRESSURE: 2597000 61.5234 -60.3691 -166.333 -134.008 12.722 0.434848 -180.884 -59.6903 338.968 PRESSAVG: 2597000 5.00714 43.4506 11.9083 43.4506 11.8923 7.6344 11.9083 7.63439 -12.1198 GPRESSAVG: 2597000 5.21086 43.3243 11.7234 43.478 11.9364 7.35643 11.9013 7.40883 -12.3214 TIMING: 2597000 CPU: 6834.97, 0.00261903/step Wall: 6834.97, 0.00261903/step, 5.38574 hours remaining, 211.718750 MB of memory in use. ENERGY: 2597000 624.5578 1789.3882 1892.1724 103.2938 -213206.4258 18434.4440 0.0000 0.0000 34465.9777 -155896.5920 298.3746 -190362.5697 -155801.6530 298.7978 107.5515 137.7377 562519.5338 1.5932 1.6086 PRESSURE: 2598000 -72.4227 -32.0255 -11.3829 -32.0252 -236.763 -25.0474 -11.3835 -25.0468 -405.712 GPRESSURE: 2598000 -83.4905 -69.2039 53.2611 22.8128 -145.382 -48.8256 -97.2865 -34.0132 -385.292 PRESSAVG: 2598000 2.25396 2.58124 13.1097 2.58128 -11.7557 23.142 13.1097 23.142 22.8246 GPRESSAVG: 2598000 2.056 2.9795 13.1798 2.30367 -11.6578 23.3164 13.1077 23.1258 22.8666 TIMING: 2598000 CPU: 6837.57, 0.00259961/step Wall: 6837.57, 0.00259961/step, 5.34508 hours remaining, 211.726562 MB of memory in use. ENERGY: 2598000 662.8031 1878.2507 1856.2668 103.6745 -212794.5344 17858.9421 0.0000 0.0000 34769.0920 -155665.5052 300.9987 -190434.5972 -155576.3523 298.7937 -238.2990 -204.7218 563359.5544 4.4410 4.4216 PRESSURE: 2599000 -97.2359 -162.336 -168.351 -162.335 101.315 85.7391 -168.352 85.7379 -71.1057 GPRESSURE: 2599000 -28.0749 -94.3419 -82.8955 -219.383 134.26 14.6285 -196.247 218.435 -88.8553 PRESSAVG: 2599000 -11.9733 -32.6495 20.5153 -32.6495 11.1164 -14.5068 20.5152 -14.5069 -8.96277 GPRESSAVG: 2599000 -11.9824 -32.8218 20.5444 -32.363 10.8747 -14.8769 20.2004 -13.9233 -8.97115 TIMING: 2599000 CPU: 6840.16, 0.0025935/step Wall: 6840.16, 0.0025935/step, 5.3318 hours remaining, 211.726562 MB of memory in use. ENERGY: 2599000 638.0313 1952.6571 1850.1230 96.5898 -212819.4695 18132.5368 0.0000 0.0000 34776.2455 -155373.2859 301.0606 -190149.5315 -155276.9935 299.5179 -22.3422 5.7767 563304.8449 -3.2732 -3.3596 PRESSURE: 2600000 -137.445 -56.9896 89.982 -56.9893 -440.29 -45.6307 89.9819 -45.6291 42.9297 GPRESSURE: 2600000 -144.22 -65.8802 6.60432 -41.2115 -390.21 77.9297 131.866 -151.575 101.993 PRESSAVG: 2600000 -39.0548 -24.4934 -5.66855 -24.4934 15.5623 -0.79025 -5.66855 -0.790206 5.305 GPRESSAVG: 2600000 -38.8315 -24.2522 -5.81215 -24.9067 15.6397 -0.693237 -5.45182 -1.11903 5.08318 TIMING: 2600000 CPU: 6842.75, 0.00258832/step Wall: 6842.75, 0.00258832/step, 5.32043 hours remaining, 211.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600000 639.0482 1863.6873 1872.6914 117.6518 -212209.7560 17745.9512 0.0000 0.0000 34644.5579 -155326.1682 299.9206 -189970.7261 -155233.4914 301.2496 -178.2683 -144.1457 562810.5012 -6.0625 -6.0362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2600000 WRITING COORDINATES TO RESTART FILE AT STEP 2600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6846.91 LDB: ============== END OF LOAD BALANCING =============== 6846.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6846.91 LDB: ============= START OF LOAD BALANCING ============== 6847.17 LDB: Largest compute 5796 load 0.026667 is 22.2% of average load 0.120212 LDB: Average compute 0.001359 is 1.1% of average load 0.120212 LDB: TIME 6847.18 LOAD: AVG 0.120212 MAX 0.172709 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 6847.18 LOAD: AVG 0.120212 MAX 0.172709 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 6847.18 LOAD: AVG 0.120212 MAX 0.172709 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 6847.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6847.18 PRESSURE: 2601000 -152.224 6.7573 86.346 6.75563 -54.117 -120.89 86.346 -120.891 -217.788 GPRESSURE: 2601000 -106.711 105.36 43.995 -54.1864 -73.3494 -127.184 5.65496 -93.7834 -143.105 PRESSAVG: 2601000 -8.13975 -5.18242 1.00838 -5.18246 -3.46392 10.4709 1.00836 10.4709 11.548 GPRESSAVG: 2601000 -8.14417 -5.31245 0.902443 -5.41917 -3.50273 10.7412 0.581441 10.4221 11.7652 TIMING: 2601000 CPU: 6845.38, 0.00262654/step Wall: 6845.38, 0.00262654/step, 5.39828 hours remaining, 211.527344 MB of memory in use. ENERGY: 2601000 649.3037 1903.2864 1873.8793 95.6885 -212693.6251 18005.4840 0.0000 0.0000 34586.2359 -155579.7473 299.4157 -190165.9832 -155485.5590 300.1653 -141.3764 -107.7217 562290.3681 -0.0186 0.0394 PRESSURE: 2602000 -60.5804 51.9338 -27.1498 51.9349 85.7937 -20.4597 -27.1497 -20.4603 -218.844 GPRESSURE: 2602000 20.4356 -25.8748 -55.8941 45.013 90.6593 -23.1606 -70.0729 -19.1278 -196.438 PRESSAVG: 2602000 10.0374 -17.4964 -1.40844 -17.4964 23.7011 -26.5169 -1.40846 -26.5169 -9.73976 GPRESSAVG: 2602000 9.94981 -17.6329 -1.05777 -17.2137 23.629 -26.6036 -1.31837 -26.5189 -9.67567 TIMING: 2602000 CPU: 6847.98, 0.00259722/step Wall: 6847.98, 0.00259722/step, 5.3373 hours remaining, 211.527344 MB of memory in use. ENERGY: 2602000 617.6173 1855.9243 1869.8890 103.4677 -212812.0419 18115.6480 0.0000 0.0000 34751.3647 -155498.1309 300.8452 -190249.4956 -155400.1691 299.7214 -64.5436 -28.4475 563626.4695 7.9996 7.9677 PRESSURE: 2603000 169.718 110.911 123.318 110.911 -205.856 -50.0521 123.318 -50.0528 -164.928 GPRESSURE: 2603000 197.966 91.9253 111.558 211.824 -83.5467 -134.1 66.1292 60.089 -218.892 PRESSAVG: 2603000 13.5069 19.3148 15.0999 19.3148 18.1139 -32.6274 15.0999 -32.6274 -26.1417 GPRESSAVG: 2603000 13.8952 19.3037 14.7536 19.4819 18.13 -32.3689 14.9377 -32.889 -26.8434 TIMING: 2603000 CPU: 6850.58, 0.00259841/step Wall: 6850.58, 0.00259841/step, 5.33901 hours remaining, 211.527344 MB of memory in use. ENERGY: 2603000 657.9945 1907.0635 1830.3541 107.4129 -212593.5751 17853.7244 0.0000 0.0000 34450.1541 -155786.8718 298.2376 -190237.0259 -155701.4087 299.0301 -67.0219 -34.8244 561679.1985 1.8263 1.7273 PRESSURE: 2604000 71.7599 -63.8556 -29.4122 -63.8572 -147.034 -8.20327 -29.4122 -8.20484 -68.3479 GPRESSURE: 2604000 86.7744 -14.27 -29.3295 -77.2089 -119.358 -2.9928 -22.3139 -33.6438 -11.0927 PRESSAVG: 2604000 0.0701463 10.445 -33.7399 10.4449 -13.8295 17.4064 -33.7399 17.4063 23.2792 GPRESSAVG: 2604000 -0.278419 10.6314 -33.2972 10.1912 -13.829 17.8709 -33.3902 17.4907 23.6673 TIMING: 2604000 CPU: 6853.17, 0.0025991/step Wall: 6853.17, 0.0025991/step, 5.33971 hours remaining, 211.527344 MB of memory in use. ENERGY: 2604000 619.6723 1890.8740 1878.5015 106.1643 -212732.3297 18044.6015 0.0000 0.0000 34567.4461 -155625.0701 299.2530 -190192.5162 -155526.6965 299.0812 -47.8741 -14.5587 561104.4255 3.1733 3.1866 LDB: ============= START OF LOAD BALANCING ============== 6857.32 LDB: ============== END OF LOAD BALANCING =============== 6857.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6857.32 LDB: ============= START OF LOAD BALANCING ============== 6857.58 LDB: Largest compute 5796 load 0.025044 is 20.8% of average load 0.120119 LDB: Average compute 0.001353 is 1.1% of average load 0.120119 LDB: TIME 6857.58 LOAD: AVG 0.120119 MAX 0.173657 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 6857.58 LOAD: AVG 0.120119 MAX 0.173657 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: TIME 6857.58 LOAD: AVG 0.120119 MAX 0.173657 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6857.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6857.59 PRESSURE: 2605000 -7.72013 229.904 41.0101 229.904 -2.49071 62.4234 41.011 62.4251 206.165 GPRESSURE: 2605000 36.6788 233.761 4.14936 234.485 45.0382 86.8657 68.1093 19.9066 204.733 PRESSAVG: 2605000 -3.28451 -6.80954 36.9322 -6.80955 -8.78244 -30.2593 36.9322 -30.2593 13.5594 GPRESSAVG: 2605000 -3.22792 -7.03923 36.8219 -6.72067 -8.79023 -30.5663 37.1886 -30.4073 13.6119 TIMING: 2605000 CPU: 6855.79, 0.00261393/step Wall: 6855.79, 0.00261393/step, 5.36945 hours remaining, 211.781250 MB of memory in use. ENERGY: 2605000 633.1485 1877.3094 1856.5122 101.1956 -213008.3129 18406.6292 0.0000 0.0000 34497.2149 -155636.3032 298.6450 -190133.5181 -155541.2595 299.1206 65.3180 95.4834 562140.6336 0.4975 0.5313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2605000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2605000 WRITING COORDINATES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2606000 -133.898 222 35.0252 222 -213.282 -21.8635 35.0254 -21.8628 -20.8853 GPRESSURE: 2606000 -100.416 192.348 125.468 164.093 -201.175 -120.433 -11.4943 12.9931 24.5837 PRESSAVG: 2606000 -12.8868 20.2355 -2.13427 20.2355 23.3459 22.8047 -2.13424 22.8047 0.579701 GPRESSAVG: 2606000 -13.1105 20.4361 -2.26838 19.5454 23.4217 22.5255 -1.95259 23.0562 0.593628 TIMING: 2606000 CPU: 6858.45, 0.00266496/step Wall: 6858.45, 0.00266496/step, 5.47352 hours remaining, 211.906250 MB of memory in use. ENERGY: 2606000 645.7563 1897.8497 1871.5461 110.9341 -212392.2754 17842.9711 0.0000 0.0000 34776.9904 -155246.2277 301.0671 -190023.2181 -155150.8916 300.5948 -122.6885 -92.3358 562246.5481 3.6796 3.6349 PRESSURE: 2607000 35.7895 6.09006 13.0858 6.0896 27.5612 -67.6031 13.0855 -67.6025 -238.2 GPRESSURE: 2607000 5.52115 108.066 -23.0898 5.48275 58.2453 -51.2189 35.2875 -52.2007 -147.354 PRESSAVG: 2607000 16.6953 7.27465 -13.5428 7.27469 14.0159 21.7783 -13.5428 21.7783 -6.18384 GPRESSAVG: 2607000 16.8148 7.49296 -12.8069 7.15885 13.769 21.8225 -14.1231 21.2383 -6.26366 TIMING: 2607000 CPU: 6861.05, 0.00259491/step Wall: 6861.05, 0.00259491/step, 5.32894 hours remaining, 211.906250 MB of memory in use. ENERGY: 2607000 634.2094 1887.3116 1884.0537 102.5927 -212743.1065 18203.4221 0.0000 0.0000 34651.3080 -155380.2090 299.9790 -190031.5170 -155289.3069 299.9362 -58.2832 -27.8626 563788.1371 8.1758 8.1067 PRESSURE: 2608000 -17.7042 4.00093 88.3513 4.00153 -80.7325 50.496 88.3513 50.4971 220.984 GPRESSURE: 2608000 15.4516 48.14 83.902 -25.2451 -30.3417 45.7414 135.948 73.0127 233.518 PRESSAVG: 2608000 14.17 24.7483 26.568 24.7483 -25.6711 -17.954 26.568 -17.9539 13.9478 GPRESSAVG: 2608000 14.4086 24.7505 26.109 25.1003 -25.6511 -18.1241 26.718 -17.1828 13.8523 TIMING: 2608000 CPU: 6863.65, 0.00259735/step Wall: 6863.65, 0.00259735/step, 5.33322 hours remaining, 211.906250 MB of memory in use. ENERGY: 2608000 638.7641 1892.8887 1860.5398 103.4869 -213061.4659 18098.0856 0.0000 0.0000 34654.7046 -155812.9962 300.0084 -190467.7008 -155720.2038 299.8439 40.8492 72.8761 560698.3537 0.8156 0.8699 LDB: ============= START OF LOAD BALANCING ============== 6867.79 LDB: ============== END OF LOAD BALANCING =============== 6867.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6867.79 LDB: ============= START OF LOAD BALANCING ============== 6868.05 LDB: Largest compute 5796 load 0.024898 is 20.7% of average load 0.120183 LDB: Average compute 0.001354 is 1.1% of average load 0.120183 LDB: TIME 6868.06 LOAD: AVG 0.120183 MAX 0.175514 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 6868.06 LOAD: AVG 0.120183 MAX 0.175514 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 6868.06 LOAD: AVG 0.120183 MAX 0.175514 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6868.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6868.06 PRESSURE: 2609000 -0.0429706 -145.596 -10.373 -145.595 183.805 -109.413 -10.3729 -109.413 -60.8303 GPRESSURE: 2609000 66.367 -143.508 0.674066 -89.9163 177.232 -114.439 -35.4335 -89.5374 -17.8963 PRESSAVG: 2609000 13.2366 -11.7031 -0.121177 -11.7032 23.9301 -0.304004 -0.121167 -0.304036 -21.679 GPRESSAVG: 2609000 13.0384 -11.8841 -0.0129369 -11.659 23.7596 -0.103562 -0.0528057 -0.628078 -21.5097 TIMING: 2609000 CPU: 6866.26, 0.00261031/step Wall: 6866.26, 0.00261031/step, 5.35911 hours remaining, 212.296875 MB of memory in use. ENERGY: 2609000 630.5286 1891.7612 1872.2639 116.4013 -212860.0921 18148.4654 0.0000 0.0000 34547.0108 -155653.6610 299.0761 -190200.6717 -155558.9226 299.9105 40.9772 75.2341 560222.0610 5.1626 5.0961 PRESSURE: 2610000 -307.058 12.3011 47.4235 12.3006 163.671 -1.86563 47.4236 -1.86638 68.2909 GPRESSURE: 2610000 -275.374 12.4762 -9.71245 20.0136 224.398 21.9589 115.91 55.6471 82.3386 PRESSAVG: 2610000 22.5464 -10.2737 -10.5126 -10.2737 -25.347 7.10164 -10.5126 7.10163 1.25988 GPRESSAVG: 2610000 22.7893 -10.4099 -10.2481 -10.1323 -25.3832 6.58439 -10.6961 7.24507 1.2734 TIMING: 2610000 CPU: 6868.86, 0.00260462/step Wall: 6868.86, 0.00260462/step, 5.34671 hours remaining, 212.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610000 629.9647 1920.2047 1861.7154 104.7639 -212768.9205 18048.9831 0.0000 0.0000 34775.9144 -155427.3743 301.0578 -190203.2887 -155328.3238 299.6019 -25.0318 10.4541 562878.8671 -0.5136 -0.4402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2610000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2610000 WRITING COORDINATES TO RESTART FILE AT STEP 2610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2611000 -83.4832 210.535 112.377 210.536 -149.333 56.8994 112.376 56.8999 -289.214 GPRESSURE: 2611000 -74.7773 278.365 84.9491 193.995 -78.468 125.403 134.61 -52.8155 -269.636 PRESSAVG: 2611000 41.0637 -8.87389 2.3165 -8.87391 -34.1909 30.6685 2.31647 30.6685 -11.4095 GPRESSAVG: 2611000 41.0506 -8.94133 1.77454 -9.33565 -34.1745 30.7811 2.48475 30.1657 -11.416 TIMING: 2611000 CPU: 6871.5, 0.00263783/step Wall: 6871.5, 0.00263783/step, 5.41415 hours remaining, 212.500000 MB of memory in use. ENERGY: 2611000 630.0271 1910.4676 1855.8678 111.9638 -212557.7559 18041.3263 0.0000 0.0000 34629.0810 -155379.0223 299.7866 -190008.1033 -155282.5288 299.9417 -174.0102 -140.9604 563195.7603 -1.5122 -1.5133 PRESSURE: 2612000 177.343 -92.7285 -25.6626 -92.7289 -52.6853 -86.8066 -25.6615 -86.8068 -164.016 GPRESSURE: 2612000 256.996 27.8394 -35.2619 -107.098 -49.5119 -124.394 -45.2218 -59.0997 -141.438 PRESSAVG: 2612000 29.6572 -1.13606 -21.7594 -1.13601 -15.0946 -42.6658 -21.7594 -42.6658 -0.475545 GPRESSAVG: 2612000 29.7741 -0.949248 -21.3989 -1.11393 -15.0213 -42.6439 -21.8717 -42.4236 -0.585445 TIMING: 2612000 CPU: 6874.09, 0.0025927/step Wall: 6874.09, 0.0025927/step, 5.3208 hours remaining, 212.500000 MB of memory in use. ENERGY: 2612000 638.8235 1893.6122 1869.7312 120.7900 -212608.6618 18018.9111 0.0000 0.0000 34783.5390 -155283.2548 301.1238 -190066.7938 -155189.0532 300.5727 -13.1194 22.0154 561855.4083 4.6957 4.7225 LDB: ============= START OF LOAD BALANCING ============== 6878.23 LDB: ============== END OF LOAD BALANCING =============== 6878.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6878.24 LDB: ============= START OF LOAD BALANCING ============== 6878.49 LDB: Largest compute 5796 load 0.026430 is 22.0% of average load 0.120225 LDB: Average compute 0.001357 is 1.1% of average load 0.120225 LDB: TIME 6878.5 LOAD: AVG 0.120225 MAX 0.176032 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 6878.5 LOAD: AVG 0.120225 MAX 0.176032 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 6878.5 LOAD: AVG 0.120225 MAX 0.176032 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: ============== END OF LOAD BALANCING =============== 6878.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6878.51 PRESSURE: 2613000 -39.9545 -172.999 -114.432 -172.999 -77.126 129.368 -114.431 129.369 109.592 GPRESSURE: 2613000 -21.9346 -201.655 -138.15 -133.439 -60.6939 159.526 -115.458 52.053 181.66 PRESSAVG: 2613000 32.8712 -0.699449 -18.1797 -0.699418 -10.7025 9.34664 -18.1797 9.34665 -25.8073 GPRESSAVG: 2613000 32.8613 -0.375739 -18.6588 -0.752589 -10.4973 9.19621 -17.7917 9.20925 -25.8374 TIMING: 2613000 CPU: 6876.7, 0.00261104/step Wall: 6876.7, 0.00261104/step, 5.35771 hours remaining, 211.527344 MB of memory in use. ENERGY: 2613000 637.4580 1892.8890 1839.0956 114.4281 -213107.0040 18209.7065 0.0000 0.0000 34643.0487 -155770.3782 299.9075 -190413.4269 -155678.1451 299.3346 -2.4961 33.0106 562001.5354 -1.2129 -1.1578 PRESSURE: 2614000 24.6815 -191.049 65.377 -191.049 -199.37 -84.7679 65.3772 -84.7679 145.617 GPRESSURE: 2614000 78.6896 -163.91 155.258 -205.378 -192.556 -113.553 71.8841 -103.387 187.83 PRESSAVG: 2614000 3.72071 -19.981 -15.6215 -19.981 13.0171 13.1201 -15.6215 13.1201 -2.05194 GPRESSAVG: 2614000 3.54186 -20.6186 -15.4394 -19.9051 12.8567 13.0123 -15.7526 13.4535 -1.94145 TIMING: 2614000 CPU: 6879.3, 0.00259639/step Wall: 6879.3, 0.00259639/step, 5.32693 hours remaining, 211.527344 MB of memory in use. ENERGY: 2614000 610.4581 1891.4882 1843.0693 100.3127 -212989.3745 18189.6585 0.0000 0.0000 34439.2913 -155915.0965 298.1436 -190354.3877 -155825.3008 298.8456 -9.6906 24.6545 561577.9271 4.8953 4.8190 PRESSURE: 2615000 -12.3663 -66.841 -42.0483 -66.8412 59.2942 10.8402 -42.049 10.8392 -289.097 GPRESSURE: 2615000 90.0708 -95.1197 -14.549 2.12111 41.2034 -12.5075 -24.7324 59.2022 -269.092 PRESSAVG: 2615000 11.0519 -5.52078 23.6537 -5.52078 25.3172 -8.75105 23.6536 -8.75104 -20.5689 GPRESSAVG: 2615000 11.2214 -5.35773 23.8745 -5.43121 25.5629 -8.81767 24.0907 -9.17973 -20.9627 TIMING: 2615000 CPU: 6881.9, 0.00260348/step Wall: 6881.9, 0.00260348/step, 5.34076 hours remaining, 211.527344 MB of memory in use. ENERGY: 2615000 606.0869 1864.1967 1862.5776 107.0275 -212952.6291 18126.9209 0.0000 0.0000 34470.9056 -155914.9139 298.4173 -190385.8194 -155819.2446 298.9561 -80.7231 -45.9392 561915.9742 5.2667 5.2739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2615000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2615000 WRITING COORDINATES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2616000 -107.32 132.257 -187.217 132.258 199.36 -140.586 -187.218 -140.587 77.5719 GPRESSURE: 2616000 -28.3456 87.5682 -199.937 76.1674 166.374 -69.2827 -66.2754 -170.941 123.512 PRESSAVG: 2616000 12.0165 10.004 18.5153 10.0039 4.91713 -15.5419 18.5153 -15.5419 -0.563056 GPRESSAVG: 2616000 11.8741 9.68891 19.0185 9.73376 4.51581 -15.556 18.1723 -15.3355 -0.13454 TIMING: 2616000 CPU: 6884.6, 0.00269784/step Wall: 6884.6, 0.00269784/step, 5.53356 hours remaining, 211.527344 MB of memory in use. ENERGY: 2616000 651.9786 1898.9017 1869.4853 113.8059 -213016.7424 18285.3669 0.0000 0.0000 34555.3560 -155641.8480 299.1484 -190197.2040 -155543.3256 299.0178 56.5373 87.1800 561524.5513 5.4569 5.4185 LDB: ============= START OF LOAD BALANCING ============== 6888.74 LDB: ============== END OF LOAD BALANCING =============== 6888.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6888.74 LDB: ============= START OF LOAD BALANCING ============== 6889.01 LDB: Largest compute 5796 load 0.025614 is 21.3% of average load 0.120136 LDB: Average compute 0.001359 is 1.1% of average load 0.120136 LDB: TIME 6889.01 LOAD: AVG 0.120136 MAX 0.17505 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.828 MB LDB: TIME 6889.01 LOAD: AVG 0.120136 MAX 0.17505 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 6889.01 LOAD: AVG 0.120136 MAX 0.17505 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: ============== END OF LOAD BALANCING =============== 6889.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6889.02 PRESSURE: 2617000 106.249 99.2673 2.98823 99.2679 -141.484 -70.0156 2.9893 -70.0167 -152.187 GPRESSURE: 2617000 112.29 119.065 -3.53868 118.223 -119.565 -60.5428 8.48787 -173.496 -71.9767 PRESSAVG: 2617000 -23.5275 19.3394 15.8079 19.3393 -13.3674 10.1623 15.8079 10.1623 23.3049 GPRESSAVG: 2617000 -23.4334 19.3042 15.6278 19.6022 -12.9807 10.0342 15.6572 10.6259 22.9139 TIMING: 2617000 CPU: 6887.21, 0.00261321/step Wall: 6887.21, 0.00261321/step, 5.35927 hours remaining, 209.734375 MB of memory in use. ENERGY: 2617000 598.1383 1916.5264 1849.9114 102.1146 -212997.2986 18151.7018 0.0000 0.0000 34588.8892 -155790.0170 299.4387 -190378.9062 -155699.7203 299.2851 -62.4741 -26.4173 562613.1236 -4.5300 -4.5001 PRESSURE: 2618000 -75.5159 -2.83381 185.592 -2.83535 43.0481 -47.9278 185.592 -47.9294 -85.0457 GPRESSURE: 2618000 -10.5528 -6.51924 145.668 -46.7536 49.9724 -63.7502 173.555 -76.2042 -58.4404 PRESSAVG: 2618000 -6.92654 9.04169 -3.6018 9.04171 21.6844 -0.772806 -3.6018 -0.772834 -8.61261 GPRESSAVG: 2618000 -7.09144 9.35382 -3.4612 8.90391 21.6379 -0.67665 -3.65515 -0.759308 -8.47838 TIMING: 2618000 CPU: 6889.82, 0.00260349/step Wall: 6889.82, 0.00260349/step, 5.3386 hours remaining, 209.734375 MB of memory in use. ENERGY: 2618000 657.4055 1891.2741 1853.1783 106.6763 -212741.3369 18019.4204 0.0000 0.0000 34760.9447 -155452.4376 300.9282 -190213.3824 -155362.9344 299.6568 -39.1712 -6.3402 561814.1734 2.0484 2.0227 PRESSURE: 2619000 -83.3189 -43.4195 -92.4026 -43.4194 -81.1044 32.2833 -92.4022 32.2841 45.3944 GPRESSURE: 2619000 -94.5656 -37.8627 -79.4971 -46.2136 -15.5131 57.6665 -135.927 -0.316014 96.3795 PRESSAVG: 2619000 -17.7384 -41.0817 7.11233 -41.0817 35.5893 -9.67774 7.11235 -9.67775 7.02512 GPRESSAVG: 2619000 -17.9685 -40.8081 7.08363 -41.5618 35.7933 -9.32334 7.39002 -10.2851 7.25831 TIMING: 2619000 CPU: 6892.42, 0.00260301/step Wall: 6892.42, 0.00260301/step, 5.33689 hours remaining, 209.734375 MB of memory in use. ENERGY: 2619000 666.2791 1831.0234 1875.0112 105.8810 -212778.0990 18201.0265 0.0000 0.0000 34502.7822 -155596.0955 298.6932 -190098.8777 -155501.2078 298.8992 -39.6763 -4.5664 561934.7093 8.2920 8.3610 PRESSURE: 2620000 -106.968 45.8282 0.758057 45.8272 -213.023 19.2831 0.757035 19.2831 -143.705 GPRESSURE: 2620000 -13.5259 48.0007 -32.8405 92.61 -205.95 -30.7177 37.4265 39.3957 -142.118 PRESSAVG: 2620000 -39.9325 12.4627 -8.30703 12.4627 27.2858 5.72387 -8.30704 5.72383 11.7943 GPRESSAVG: 2620000 -39.6081 12.5445 -8.385 12.7043 26.9265 5.35747 -8.50304 6.06835 11.7358 TIMING: 2620000 CPU: 6895.02, 0.00259912/step Wall: 6895.02, 0.00259912/step, 5.32819 hours remaining, 209.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620000 642.7804 1864.8646 1888.9422 97.2187 -213055.5564 18082.7047 0.0000 0.0000 34522.6744 -155956.3713 298.8654 -190479.0457 -155866.4347 299.3230 -154.5652 -120.5313 561607.7947 -0.2841 -0.3152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2620000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2620000 WRITING COORDINATES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6899.2 LDB: ============== END OF LOAD BALANCING =============== 6899.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6899.2 LDB: ============= START OF LOAD BALANCING ============== 6899.47 LDB: Largest compute 5796 load 0.026501 is 22.0% of average load 0.120244 LDB: Average compute 0.001353 is 1.1% of average load 0.120244 LDB: TIME 6899.47 LOAD: AVG 0.120244 MAX 0.173161 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 6899.47 LOAD: AVG 0.120244 MAX 0.173161 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: TIME 6899.47 LOAD: AVG 0.120244 MAX 0.173161 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6899.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6899.48 PRESSURE: 2621000 -94.5609 15.3124 -149.66 15.312 -116.191 -133.271 -149.661 -133.271 -52.9535 GPRESSURE: 2621000 -80.3703 7.64764 -144.295 -40.0985 -107.449 -188.847 -186.488 -151.036 10.595 PRESSAVG: 2621000 1.49248 10.834 -9.29924 10.834 -6.84409 -20.0897 -9.2992 -20.0897 13.3074 GPRESSAVG: 2621000 1.55741 10.0052 -9.20915 11.3591 -6.78871 -20.4278 -10.1114 -19.9324 13.2915 TIMING: 2621000 CPU: 6897.67, 0.00265585/step Wall: 6897.67, 0.00265585/step, 5.44375 hours remaining, 211.527344 MB of memory in use. ENERGY: 2621000 632.0971 1901.0919 1865.4838 103.4742 -212781.2511 18061.4626 0.0000 0.0000 34311.9142 -155905.7273 297.0409 -190217.6415 -155819.6403 298.6233 -87.9017 -59.0747 563012.8820 2.6519 2.6867 PRESSURE: 2622000 -279.472 15.5882 -18.0108 15.5877 -147.257 43.6391 -18.011 43.6401 15.9926 GPRESSURE: 2622000 -246.99 -38.7884 -65.2671 63.4525 -113.396 -46.9188 -3.31413 73.9268 34.8749 PRESSAVG: 2622000 1.08396 -1.91245 -6.34754 -1.91245 13.3771 -51.7736 -6.34753 -51.7736 3.16844 GPRESSAVG: 2622000 1.06556 -1.76977 -6.34727 -2.06292 13.3955 -51.5176 -5.12828 -51.9275 3.28398 TIMING: 2622000 CPU: 6900.27, 0.00260055/step Wall: 6900.27, 0.00260055/step, 5.32968 hours remaining, 211.730469 MB of memory in use. ENERGY: 2622000 645.4840 1830.2303 1850.9605 98.5902 -213077.6230 17894.4948 0.0000 0.0000 34738.0614 -156019.8018 300.7301 -190757.8632 -155914.5174 298.5119 -136.9123 -108.5035 562039.6735 5.8765 5.9150 PRESSURE: 2623000 -375.427 -26.9277 -6.91543 -26.9277 -160.07 -36.8507 -6.9171 -36.8503 -374.708 GPRESSURE: 2623000 -300.984 13.2644 -30.6469 -8.7924 -151.523 -15.8894 -15.1152 -21.2922 -356.028 PRESSAVG: 2623000 -1.14391 -34.3557 -11.4121 -34.3557 14.1058 -7.63337 -11.4121 -7.63339 1.38961 GPRESSAVG: 2623000 -1.12349 -34.3168 -11.5497 -34.5758 14.1334 -7.9892 -11.657 -7.01014 1.3505 TIMING: 2623000 CPU: 6902.88, 0.00260497/step Wall: 6902.88, 0.00260497/step, 5.33803 hours remaining, 211.730469 MB of memory in use. ENERGY: 2623000 665.0505 1904.2356 1874.3869 112.0474 -212426.1466 17782.5391 0.0000 0.0000 34517.0698 -155570.8174 298.8169 -190087.8872 -155468.6076 299.0540 -303.4015 -269.5117 562240.3002 4.7838 4.7868 PRESSURE: 2624000 -212.027 -95.0542 66.8559 -95.0538 -247.777 109.442 66.8555 109.443 -106.758 GPRESSURE: 2624000 -174.875 -83.6755 -20.0326 -132.739 -207.59 136.228 186.337 68.829 -105.826 PRESSAVG: 2624000 -11.3889 -10.341 21.4861 -10.341 31.5456 -5.53732 21.4861 -5.53735 -3.52205 GPRESSAVG: 2624000 -11.4624 -9.95323 21.4821 -10.7939 31.6826 -5.29527 21.2565 -6.41795 -3.61992 TIMING: 2624000 CPU: 6905.48, 0.00259853/step Wall: 6905.48, 0.00259853/step, 5.32409 hours remaining, 211.730469 MB of memory in use. ENERGY: 2624000 643.7031 1886.1017 1864.7412 106.1283 -212786.9473 17996.6992 0.0000 0.0000 34519.2224 -155770.3515 298.8356 -190289.5739 -155680.0607 299.2597 -188.8542 -162.7634 564348.4359 5.5449 5.5334 LDB: ============= START OF LOAD BALANCING ============== 6909.62 LDB: ============== END OF LOAD BALANCING =============== 6909.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6909.62 LDB: ============= START OF LOAD BALANCING ============== 6909.89 LDB: Largest compute 5796 load 0.026834 is 22.3% of average load 0.120138 LDB: Average compute 0.001358 is 1.1% of average load 0.120138 LDB: TIME 6909.89 LOAD: AVG 0.120138 MAX 0.173649 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 6909.89 LOAD: AVG 0.120138 MAX 0.173649 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 6909.89 LOAD: AVG 0.120138 MAX 0.173649 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6909.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6909.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2625000 WRITING COORDINATES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2625000 -482.932 -73.3774 72.629 -73.3774 139.886 78.9066 72.629 78.9066 -4.75956 GPRESSURE: 2625000 -415.012 -96.5245 100.732 -36.4325 157.627 31.9141 35.5185 149.52 6.82914 PRESSAVG: 2625000 9.64206 13.0857 18.0578 13.0857 5.03023 9.28369 18.0578 9.28369 -10.0718 GPRESSAVG: 2625000 9.88099 12.4122 17.7268 13.5178 4.76706 9.16117 18.4687 9.65314 -9.86584 TIMING: 2625000 CPU: 6908.13, 0.0026496/step Wall: 6908.13, 0.0026496/step, 5.428 hours remaining, 210.105469 MB of memory in use. ENERGY: 2625000 657.8677 1883.1133 1873.2588 107.1489 -212757.4432 18166.4623 0.0000 0.0000 34675.0382 -155394.5539 300.1845 -190069.5921 -155295.0503 299.7674 -115.9351 -83.5188 563168.8129 1.5335 1.5941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2625000 PRESSURE: 2626000 213.441 -128.024 118.965 -128.024 20.7881 -91.8664 118.965 -91.867 -13.8293 GPRESSURE: 2626000 232.289 -99.6755 134.067 -107.381 79.0841 -118.575 102.989 13.3745 4.66969 PRESSAVG: 2626000 37.0505 -16.048 0.160798 -16.048 -9.12458 7.49206 0.160762 7.49207 -45.4327 GPRESSAVG: 2626000 36.8697 -15.6709 0.258943 -15.9028 -9.21644 7.67998 0.0537917 7.31792 -45.1319 TIMING: 2626000 CPU: 6910.73, 0.00260646/step Wall: 6910.73, 0.00260646/step, 5.3389 hours remaining, 210.105469 MB of memory in use. ENERGY: 2626000 630.9677 1884.5232 1868.8956 96.4981 -212755.4358 18140.8713 0.0000 0.0000 34438.2868 -155695.3930 298.1349 -190133.6799 -155597.9863 300.0062 73.4665 105.3476 561843.0037 -5.8356 -5.8262 PRESSURE: 2627000 92.5422 6.20613 168.652 6.20567 -55.5438 21.2361 168.652 21.2363 -327.904 GPRESSURE: 2627000 128.028 32.7217 145.656 79.3925 -24.2883 18.6381 137.496 48.6412 -304.743 PRESSAVG: 2627000 26.1377 -5.61736 12.4464 -5.61736 -7.71361 -26.6265 12.4464 -26.6265 -26.395 GPRESSAVG: 2627000 26.0155 -5.52409 12.86 -5.73744 -7.46401 -26.9777 12.5425 -26.0994 -26.509 TIMING: 2627000 CPU: 6913.34, 0.002604/step Wall: 6913.34, 0.002604/step, 5.33313 hours remaining, 210.105469 MB of memory in use. ENERGY: 2627000 628.9696 1891.7568 1855.3702 121.1595 -213059.1648 18124.0757 0.0000 0.0000 34559.5421 -155878.2909 299.1846 -190437.8330 -155780.1453 298.8842 -96.9685 -67.0012 562813.5659 -2.6570 -2.6525 PRESSURE: 2628000 -101.727 -67.7061 -24.8634 -67.7072 -177.899 -158.6 -24.8641 -158.6 66.0069 GPRESSURE: 2628000 -89.9194 -107.137 33.1701 -70.5846 -160.664 -88.2191 -79.8958 -220.208 137.345 PRESSAVG: 2628000 -6.46444 -14.9181 -2.42244 -14.9181 28.5843 -11.1093 -2.42248 -11.1094 -31.3108 GPRESSAVG: 2628000 -6.33739 -15.1284 -3.01064 -15.0269 28.8159 -10.6797 -2.21398 -11.0144 -31.6674 TIMING: 2628000 CPU: 6915.94, 0.00259677/step Wall: 6915.94, 0.00259677/step, 5.31761 hours remaining, 210.105469 MB of memory in use. ENERGY: 2628000 627.3118 1886.1876 1841.1111 106.6204 -212836.6275 17957.4833 0.0000 0.0000 34635.6107 -155782.3026 299.8431 -190417.9133 -155679.8195 299.3701 -71.2064 -37.7459 563674.5237 -3.0637 -3.0630 LDB: ============= START OF LOAD BALANCING ============== 6920.08 LDB: ============== END OF LOAD BALANCING =============== 6920.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6920.08 LDB: ============= START OF LOAD BALANCING ============== 6920.34 LDB: Largest compute 5796 load 0.026042 is 21.7% of average load 0.120179 LDB: Average compute 0.001362 is 1.1% of average load 0.120179 LDB: TIME 6920.34 LOAD: AVG 0.120179 MAX 0.173043 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 6920.34 LOAD: AVG 0.120179 MAX 0.173043 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.02 MB LDB: TIME 6920.35 LOAD: AVG 0.120179 MAX 0.173043 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.02 MB LDB: ============== END OF LOAD BALANCING =============== 6920.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6920.35 PRESSURE: 2629000 62.655 -6.43526 15.3169 -6.43459 -27.8217 -48.4743 15.3169 -48.4739 -232.754 GPRESSURE: 2629000 98.2016 -15.6282 -16.3389 -26.5744 12.1005 -75.6292 46.8577 18.3422 -217.676 PRESSAVG: 2629000 24.0705 -13.2194 -24.5378 -13.2194 -16.0951 -12.9595 -24.5378 -12.9595 -0.726064 GPRESSAVG: 2629000 24.2389 -13.2898 -24.2159 -12.8395 -16.121 -12.9181 -24.507 -13.4322 -0.807615 TIMING: 2629000 CPU: 6918.55, 0.00261012/step Wall: 6918.55, 0.00261012/step, 5.34422 hours remaining, 211.269531 MB of memory in use. ENERGY: 2629000 654.8924 1919.9029 1881.7542 103.3946 -212688.8808 18055.4801 0.0000 0.0000 34798.2857 -155275.1710 301.2514 -190073.4566 -155179.2922 299.8099 -65.9735 -35.7911 563176.4030 2.4165 2.4368 PRESSURE: 2630000 -187.578 -143.881 -155.46 -143.882 192.454 92.9475 -155.46 92.9477 59.7775 GPRESSURE: 2630000 -152.208 1.36864 -217.674 -191.622 211.89 101.047 -196.142 112.137 96.082 PRESSAVG: 2630000 13.8454 10.3478 -0.621765 10.3478 25.5938 4.09362 -0.621798 4.09362 -11.5775 GPRESSAVG: 2630000 14.142 10.4351 -0.743162 10.18 25.4326 4.42996 -0.961077 4.03537 -11.4566 TIMING: 2630000 CPU: 6921.15, 0.00260035/step Wall: 6921.15, 0.00260035/step, 5.3235 hours remaining, 211.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630000 657.2891 1939.2545 1849.2715 111.8495 -212932.3101 18140.9367 0.0000 0.0000 34530.5568 -155703.1519 298.9337 -190233.7086 -155606.5353 300.5151 21.5513 51.9213 561818.5027 9.2872 9.3726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2630000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2630000 WRITING COORDINATES TO RESTART FILE AT STEP 2630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2631000 -191.366 104.146 54.5597 104.147 -152.496 17.6214 54.5595 17.6215 -221.852 GPRESSURE: 2631000 -177.88 5.20939 -3.04752 106.777 -96.2458 -86.4593 184.348 65.4943 -196.956 PRESSAVG: 2631000 10.6501 -7.17534 -35.4335 -7.17534 28.4271 1.13969 -35.4335 1.1397 -24.7671 GPRESSAVG: 2631000 10.3015 -6.98088 -35.5953 -7.28908 28.5308 0.657949 -35.3912 1.10971 -24.7065 TIMING: 2631000 CPU: 6923.76, 0.00261346/step Wall: 6923.76, 0.00261346/step, 5.34961 hours remaining, 211.527344 MB of memory in use. ENERGY: 2631000 625.9586 1891.3117 1868.2249 119.7644 -212851.4915 17931.2606 0.0000 0.0000 34424.7897 -155990.1816 298.0180 -190414.9713 -155895.8512 299.1378 -188.5713 -157.0272 561920.2275 4.7700 4.7086 PRESSURE: 2632000 201.878 -32.801 41.21 -32.8013 0.940276 -160.207 41.2107 -160.206 -135.379 GPRESSURE: 2632000 229.607 -116.151 21.0485 20.3237 5.90958 -153.131 30.3755 -105.24 -77.4836 PRESSAVG: 2632000 48.7425 11.0291 -5.58209 11.029 -1.39192 -37.6466 -5.58204 -37.6466 -35.1054 GPRESSAVG: 2632000 48.6433 11.0076 -5.3663 10.6759 -1.57939 -37.5678 -5.36017 -37.5206 -34.8967 TIMING: 2632000 CPU: 6926.36, 0.00260125/step Wall: 6926.36, 0.00260125/step, 5.32389 hours remaining, 211.527344 MB of memory in use. ENERGY: 2632000 636.1831 1931.9619 1863.4478 118.9448 -213180.8661 18151.0428 0.0000 0.0000 34485.9064 -155993.3793 298.5471 -190479.2857 -155908.6666 298.0613 22.4798 52.6777 561445.1386 4.0817 4.0557 LDB: ============= START OF LOAD BALANCING ============== 6930.51 LDB: ============== END OF LOAD BALANCING =============== 6930.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6930.51 LDB: ============= START OF LOAD BALANCING ============== 6930.77 LDB: Largest compute 5796 load 0.025901 is 21.6% of average load 0.120096 LDB: Average compute 0.001357 is 1.1% of average load 0.120096 LDB: TIME 6930.77 LOAD: AVG 0.120096 MAX 0.176305 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 6930.77 LOAD: AVG 0.120096 MAX 0.176305 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 6930.77 LOAD: AVG 0.120096 MAX 0.176305 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: ============== END OF LOAD BALANCING =============== 6930.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6930.78 PRESSURE: 2633000 -217.522 10.8546 142.02 10.8547 -26.4072 55.8735 142.019 55.8733 -6.08097 GPRESSURE: 2633000 -203.961 73.6993 84.1125 -31.5189 64.7064 31.6512 226.93 68.8762 -8.26872 PRESSAVG: 2633000 32.6781 1.50422 6.58079 1.50426 -27.4944 -6.24935 6.58079 -6.24938 7.30043 GPRESSAVG: 2633000 32.7898 1.74971 6.47267 1.72557 -27.21 -6.75793 6.34481 -6.13691 7.37878 TIMING: 2633000 CPU: 6928.98, 0.00261565/step Wall: 6928.98, 0.00261565/step, 5.35264 hours remaining, 212.738281 MB of memory in use. ENERGY: 2633000 625.6036 1866.9020 1826.9464 106.2329 -212488.2341 18044.9360 0.0000 0.0000 34806.4942 -155211.1189 301.3225 -190017.6131 -155119.7361 299.6102 -83.3368 -49.1744 563354.1721 4.1614 4.3195 PRESSURE: 2634000 -302.855 -156.889 63.5385 -156.891 -74.5283 -64.3013 63.5375 -64.3021 -211.931 GPRESSURE: 2634000 -321.521 -83.3462 49.5048 -156.461 -58.7476 -7.65301 53.4043 -128.054 -100.602 PRESSAVG: 2634000 -12.6255 -13.3486 34.569 -13.3486 19.2173 19.6541 34.5691 19.6541 1.4242 GPRESSAVG: 2634000 -12.599 -13.5091 34.6427 -12.978 19.2266 20.0812 34.3858 19.4973 1.47499 TIMING: 2634000 CPU: 6931.58, 0.00260098/step Wall: 6931.58, 0.00260098/step, 5.3219 hours remaining, 212.941406 MB of memory in use. ENERGY: 2634000 654.1185 1885.4975 1855.0146 110.9199 -212131.3837 17770.8072 0.0000 0.0000 34762.9597 -155092.0664 300.9456 -189855.0261 -155000.4600 300.9523 -196.4382 -160.2903 563650.4330 2.6720 2.7009 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2635000 WRITING COORDINATES TO RESTART FILE AT STEP 2635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2635000 -36.8091 72.9857 66.9013 72.9861 5.59445 -197.086 66.9 -197.085 39.0898 GPRESSURE: 2635000 -23.7199 35.149 90.0569 58.4573 27.3414 -122.026 79.6073 -184.056 112.215 PRESSAVG: 2635000 -20.9536 -17.4093 20.4018 -17.4094 18.8499 -29.9459 20.4018 -29.9459 9.65791 GPRESSAVG: 2635000 -20.5552 -17.3584 20.2225 -17.6435 18.903 -29.5253 20.5123 -30.3349 9.44871 TIMING: 2635000 CPU: 6934.25, 0.00267405/step Wall: 6934.25, 0.00267405/step, 5.47065 hours remaining, 212.941406 MB of memory in use. ENERGY: 2635000 673.6236 1909.9154 1876.4350 132.4612 -212979.6141 18165.7517 0.0000 0.0000 34828.5880 -155392.8393 301.5138 -190221.4273 -155302.6466 300.5171 2.6251 38.6121 561790.6485 2.5181 2.5989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2635000 PRESSURE: 2636000 -117.228 71.1305 -158.944 71.1308 -175.33 -52.6709 -158.944 -52.6714 -89.8374 GPRESSURE: 2636000 -89.5639 28.5989 -91.3521 11.8352 -98.716 -156.737 -209.304 47.3144 -87.3757 PRESSAVG: 2636000 -25.4006 -10.2159 -1.29414 -10.2158 15.7653 -6.34077 -1.29417 -6.34077 10.7769 GPRESSAVG: 2636000 -25.5244 -10.1871 -1.31841 -10.3457 15.5676 -6.61721 -1.18599 -5.99578 10.8859 TIMING: 2636000 CPU: 6937.22, 0.00296666/step Wall: 6937.22, 0.00296666/step, 6.06848 hours remaining, 212.941406 MB of memory in use. ENERGY: 2636000 666.4841 1875.1880 1866.5487 98.0076 -212714.9249 18047.2436 0.0000 0.0000 34673.3599 -155488.0931 300.1699 -190161.4530 -155387.1636 299.7748 -127.4651 -91.8852 563139.5336 0.3805 0.3097 LDB: ============= START OF LOAD BALANCING ============== 6941.36 LDB: ============== END OF LOAD BALANCING =============== 6941.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6941.36 LDB: ============= START OF LOAD BALANCING ============== 6941.63 LDB: Largest compute 5796 load 0.024394 is 20.3% of average load 0.120179 LDB: Average compute 0.001359 is 1.1% of average load 0.120179 LDB: TIME 6941.63 LOAD: AVG 0.120179 MAX 0.173887 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211 MB LDB: TIME 6941.63 LOAD: AVG 0.120179 MAX 0.173887 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 6941.63 LOAD: AVG 0.120179 MAX 0.173887 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: ============== END OF LOAD BALANCING =============== 6941.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6941.64 PRESSURE: 2637000 -90.7517 -50.7838 -84.5497 -50.784 166.794 65.7773 -84.5495 65.7765 184.024 GPRESSURE: 2637000 -82.5997 1.97192 -17.775 -103.496 212.048 85.4419 -71.8549 124.899 221.129 PRESSAVG: 2637000 -6.7805 -36.6532 -12.3055 -36.6532 6.23594 -4.87456 -12.3056 -4.87458 -11.1972 GPRESSAVG: 2637000 -6.87228 -36.5036 -12.5922 -36.3773 6.20708 -5.2168 -11.7808 -4.89375 -11.1675 TIMING: 2637000 CPU: 6939.83, 0.00261476/step Wall: 6939.83, 0.00261476/step, 5.34792 hours remaining, 211.527344 MB of memory in use. ENERGY: 2637000 639.0997 1888.4830 1866.5056 103.3915 -213210.5077 18349.4304 0.0000 0.0000 34469.2046 -155894.3929 298.4026 -190363.5975 -155796.3306 298.7772 86.6890 116.8593 561084.3233 -3.9139 -3.9443 PRESSURE: 2638000 21.6347 -71.1122 210.345 -71.1128 -107.322 -105.528 210.346 -105.529 -48.7025 GPRESSURE: 2638000 57.9999 -144.662 147.911 -24.6567 -118.584 -36.6228 211.096 -57.266 22.4159 PRESSAVG: 2638000 3.46997 12.4064 22.717 12.4064 0.601421 -32.6183 22.717 -32.6183 -10.7571 GPRESSAVG: 2638000 3.08693 12.4471 22.5636 12.4768 0.865781 -32.3457 22.5892 -32.5808 -10.6625 TIMING: 2638000 CPU: 6942.43, 0.00260096/step Wall: 6942.43, 0.00260096/step, 5.31896 hours remaining, 211.730469 MB of memory in use. ENERGY: 2638000 657.9732 1948.5360 1870.4293 113.2283 -212862.1534 18162.3003 0.0000 0.0000 34493.6708 -155616.0156 298.6144 -190109.6864 -155522.5227 299.3572 -44.7965 -12.7227 564185.3372 -2.2286 -2.2366 PRESSURE: 2639000 -128.504 29.5808 6.48035 29.5818 -77.647 40.9544 6.48175 40.9514 -66.207 GPRESSURE: 2639000 -163.188 -9.34629 -39.7279 33.4085 -58.0112 60.9482 -10.6753 -14.3623 49.6521 PRESSAVG: 2639000 1.04318 8.7355 23.7086 8.73551 -28.2887 9.28418 23.7086 9.28417 38.8336 GPRESSAVG: 2639000 1.31967 8.96532 23.806 8.32816 -28.3167 9.17974 23.6661 8.91087 38.7432 TIMING: 2639000 CPU: 6945.04, 0.00260379/step Wall: 6945.04, 0.00260379/step, 5.32403 hours remaining, 211.730469 MB of memory in use. ENERGY: 2639000 682.9809 1917.9044 1867.0771 121.1114 -213212.8631 18255.8438 0.0000 0.0000 34453.4529 -155914.4927 298.2662 -190367.9456 -155818.3267 299.0663 -90.7860 -57.1825 562209.1232 3.8627 3.9154 PRESSURE: 2640000 -177.674 16.6031 -29.5827 16.6042 -142.347 88.3348 -29.5831 88.3333 -168.699 GPRESSURE: 2640000 -76.6994 7.01959 33.7363 45.7868 -193.582 74.4415 -17.4691 116.454 -112.91 PRESSAVG: 2640000 -9.32473 -13.7312 -24.9619 -13.7312 1.89964 -10.6953 -24.9619 -10.6953 0.335506 GPRESSAVG: 2640000 -9.37673 -13.7537 -24.868 -13.4461 1.80144 -10.2577 -25.1625 -10.5051 0.390235 TIMING: 2640000 CPU: 6947.64, 0.00260384/step Wall: 6947.64, 0.00260384/step, 5.3234 hours remaining, 211.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640000 596.9272 1891.9410 1842.1705 103.4348 -212654.9378 17794.8066 0.0000 0.0000 34450.9585 -155974.6994 298.2446 -190425.6579 -155881.7673 299.0470 -162.9064 -127.7306 560805.7736 -2.3632 -2.3950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2640000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2640000 WRITING COORDINATES TO RESTART FILE AT STEP 2640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6952 LDB: ============== END OF LOAD BALANCING =============== 6952 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6952 LDB: ============= START OF LOAD BALANCING ============== 6952.26 LDB: Largest compute 5796 load 0.025232 is 21.0% of average load 0.120238 LDB: Average compute 0.001359 is 1.1% of average load 0.120238 LDB: TIME 6952.27 LOAD: AVG 0.120238 MAX 0.173182 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 6952.27 LOAD: AVG 0.120238 MAX 0.173182 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 6952.27 LOAD: AVG 0.120238 MAX 0.173182 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: ============== END OF LOAD BALANCING =============== 6952.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6952.27 PRESSURE: 2641000 -23.3806 -27.3342 22.6222 -27.3344 -52.1782 -42.5466 22.6219 -42.5472 116.575 GPRESSURE: 2641000 -19.4071 -77.8506 19.9146 25.2193 28.8616 54.1204 3.79101 6.74257 141.152 PRESSAVG: 2641000 -13.5141 6.22284 0.747476 6.22282 31.7234 -9.53599 0.747459 -9.53598 4.06804 GPRESSAVG: 2641000 -13.2897 6.02407 0.40799 6.24218 31.8392 -9.72721 0.808641 -9.0733 3.9819 TIMING: 2641000 CPU: 6950.47, 0.00283275/step Wall: 6950.47, 0.00283275/step, 5.79061 hours remaining, 212.808594 MB of memory in use. ENERGY: 2641000 606.6959 1890.8642 1871.1751 100.6825 -212725.1298 18152.3989 0.0000 0.0000 34547.3587 -155555.9545 299.0791 -190103.3133 -155467.8398 298.4870 13.6722 50.2020 562934.5907 7.4258 7.5105 PRESSURE: 2642000 28.3534 -90.1215 29.5897 -90.1228 -149.19 -47.5904 29.5906 -47.5887 14.3738 GPRESSURE: 2642000 52.3225 -28.043 17.4271 -32.4991 -105.684 -27.0252 14.8636 -142.789 39.0477 PRESSAVG: 2642000 -6.58795 30.0988 -7.21999 30.0988 -14.424 31.0082 -7.22 31.0081 22.8026 GPRESSAVG: 2642000 -6.53468 30.5644 -6.37646 29.8969 -14.2734 31.0828 -6.90947 30.457 22.707 TIMING: 2642000 CPU: 6953.08, 0.00260865/step Wall: 6953.08, 0.00260865/step, 5.33178 hours remaining, 213.011719 MB of memory in use. ENERGY: 2642000 654.4795 1906.5383 1870.3757 97.1679 -213081.7872 18167.7944 0.0000 0.0000 34595.7605 -155789.6708 299.4982 -190385.4313 -155693.7259 299.3886 -35.4876 -4.7713 561368.9032 0.5969 0.6330 PRESSURE: 2643000 -357.407 67.0087 -47.3966 67.0076 75.8862 -197.447 -47.3973 -197.448 -100.237 GPRESSURE: 2643000 -383.526 29.9873 -71.6468 115.709 132.497 -184.321 10.0722 -161.99 -42.4818 PRESSAVG: 2643000 2.80582 7.06291 -11.3237 7.0629 16.2792 0.122317 -11.3238 0.122275 -16.4632 GPRESSAVG: 2643000 2.75017 6.80493 -11.2594 7.21693 16.5426 0.0204266 -11.3624 0.374182 -16.3675 TIMING: 2643000 CPU: 6955.69, 0.00260428/step Wall: 6955.69, 0.00260428/step, 5.32213 hours remaining, 213.011719 MB of memory in use. ENERGY: 2643000 639.6886 1858.8670 1857.9269 102.0539 -213067.4280 18145.2230 0.0000 0.0000 34533.7719 -155929.8967 298.9615 -190463.6686 -155833.8105 298.3834 -127.2524 -97.8370 562682.9094 0.8740 0.9751 PRESSURE: 2644000 -130.815 -58.461 -66.682 -58.4612 -1.50544 -98.9281 -66.6821 -98.9277 -196.994 GPRESSURE: 2644000 -92.424 18.266 -69.0711 -90.3244 -4.62027 17.0681 -50.4715 -139.6 -136.838 PRESSAVG: 2644000 -10.6146 -13.1255 6.8108 -13.1255 33.368 -6.63927 6.81078 -6.63927 -26.5707 GPRESSAVG: 2644000 -10.3879 -12.9247 6.44718 -13.351 33.4109 -6.62047 6.44214 -6.55019 -26.7406 TIMING: 2644000 CPU: 6958.29, 0.00259843/step Wall: 6958.29, 0.00259843/step, 5.30946 hours remaining, 213.011719 MB of memory in use. ENERGY: 2644000 670.0091 1865.4915 1838.3862 101.3335 -212761.7166 18079.3061 0.0000 0.0000 34545.4496 -155661.7406 299.0626 -190207.1902 -155563.4568 299.3583 -109.7718 -77.9606 563039.8241 -1.2724 -1.2392 LDB: ============= START OF LOAD BALANCING ============== 6962.43 LDB: ============== END OF LOAD BALANCING =============== 6962.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6962.43 LDB: ============= START OF LOAD BALANCING ============== 6962.69 LDB: Largest compute 5796 load 0.024767 is 20.6% of average load 0.120166 LDB: Average compute 0.001355 is 1.1% of average load 0.120166 LDB: TIME 6962.69 LOAD: AVG 0.120166 MAX 0.174864 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 6962.69 LOAD: AVG 0.120166 MAX 0.174864 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 6962.69 LOAD: AVG 0.120166 MAX 0.174864 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: ============== END OF LOAD BALANCING =============== 6962.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6962.7 PRESSURE: 2645000 46.7094 88.8588 35.2422 88.8588 -138.405 16.4114 35.2425 16.411 88.5233 GPRESSURE: 2645000 79.8318 91.1231 52.479 109.411 -135.796 5.71829 102.642 -27.5893 151.298 PRESSAVG: 2645000 1.33958 -34.81 -2.66527 -34.81 29.3019 -14.6138 -2.66523 -14.6137 -40.1732 GPRESSAVG: 2645000 1.35367 -34.9178 -2.22273 -34.8214 28.9994 -14.7486 -2.28859 -14.3831 -39.8705 TIMING: 2645000 CPU: 6960.9, 0.00261525/step Wall: 6960.9, 0.00261525/step, 5.34309 hours remaining, 212.093750 MB of memory in use. ENERGY: 2645000 638.5054 1916.5179 1878.5662 100.2192 -213110.5150 18339.5642 0.0000 0.0000 34578.4819 -155658.6603 299.3486 -190237.1422 -155565.8272 299.2648 -1.0575 31.7779 562163.0241 -3.1772 -3.1725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2645000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2645000 WRITING COORDINATES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2646000 166.015 218.242 -63.4619 218.241 6.23112 35.6923 -63.4606 35.6919 -117.587 GPRESSURE: 2646000 251.415 161.025 -23.2267 248.629 -2.24 88.0918 -125.899 -40.9804 -86.8601 PRESSAVG: 2646000 10.6425 31.8768 4.53421 31.8767 -31.6753 -1.63103 4.53418 -1.63103 19.2645 GPRESSAVG: 2646000 10.4469 31.4684 4.51229 32.3077 -31.5604 -1.43558 4.75226 -1.68995 19.2939 TIMING: 2646000 CPU: 6963.52, 0.00262244/step Wall: 6963.52, 0.00262244/step, 5.35706 hours remaining, 212.164062 MB of memory in use. ENERGY: 2646000 658.8196 1898.9019 1847.1371 105.0981 -213115.7213 18316.1698 0.0000 0.0000 34392.4335 -155897.1613 297.7379 -190289.5948 -155793.7838 299.0836 18.2197 54.1049 562889.6284 -0.5894 -0.6065 PRESSURE: 2647000 212.61 -98.1981 105.118 -98.1966 -120.999 230.642 105.119 230.641 116.772 GPRESSURE: 2647000 280.653 -68.3774 112.533 -95.3829 -103.766 131.848 171.344 248.951 138.873 PRESSAVG: 2647000 6.07876 -13.7328 -10.0451 -13.7328 18.4826 25.7826 -10.0452 25.7826 -22.4823 GPRESSAVG: 2647000 6.0763 -12.8774 -10.0077 -14.2157 18.6332 25.841 -9.67536 25.7629 -22.5123 TIMING: 2647000 CPU: 6966.12, 0.00259526/step Wall: 6966.12, 0.00259526/step, 5.30081 hours remaining, 212.164062 MB of memory in use. ENERGY: 2647000 655.0962 1890.7238 1860.6829 112.5739 -213277.3657 18376.1392 0.0000 0.0000 34678.1377 -155704.0121 300.2113 -190382.1498 -155608.6959 299.0620 69.4607 105.2535 560540.3885 0.6930 0.7324 PRESSURE: 2648000 -175.898 40.7454 153.134 40.7458 7.90325 -18.2495 153.133 -18.2487 -51.3835 GPRESSURE: 2648000 -107.215 -4.46381 184.76 96.9682 66.2096 -40.5794 110.103 -20.8844 -82.6145 PRESSAVG: 2648000 0.112217 -7.41026 9.39808 -7.41027 -28.0035 32.1895 9.39806 32.1895 24.6023 GPRESSAVG: 2648000 0.11994 -7.81512 9.57648 -7.19493 -28.1977 32.0707 9.20595 32.3557 24.6896 TIMING: 2648000 CPU: 6968.73, 0.00260934/step Wall: 6968.73, 0.00260934/step, 5.32885 hours remaining, 212.164062 MB of memory in use. ENERGY: 2648000 635.3320 1928.5337 1861.9165 113.0645 -212885.1904 18096.1062 0.0000 0.0000 34591.8826 -155658.3550 299.4646 -190250.2376 -155558.4411 299.6850 -73.1261 -41.2065 563354.4306 -1.0963 -1.1294 LDB: ============= START OF LOAD BALANCING ============== 6972.88 LDB: ============== END OF LOAD BALANCING =============== 6972.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6972.88 LDB: ============= START OF LOAD BALANCING ============== 6973.14 LDB: Largest compute 5796 load 0.024845 is 20.7% of average load 0.120166 LDB: Average compute 0.001363 is 1.1% of average load 0.120166 LDB: TIME 6973.14 LOAD: AVG 0.120166 MAX 0.177663 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.637 MB LDB: TIME 6973.14 LOAD: AVG 0.120166 MAX 0.177663 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: TIME 6973.14 LOAD: AVG 0.120166 MAX 0.177663 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6973.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6973.15 PRESSURE: 2649000 -75.0701 -125.466 -62.3601 -125.466 -258.96 -21.2606 -62.3597 -21.2604 159.275 GPRESSURE: 2649000 -35.7829 -80.5929 38.6601 -172.525 -205.238 -83.6014 19.6269 -29.0897 177.677 PRESSAVG: 2649000 -24.7816 -7.08384 -13.9934 -7.08386 16.1236 7.48004 -13.9934 7.48 18.7604 GPRESSAVG: 2649000 -24.7934 -7.20566 -14.4177 -7.3074 16.0134 7.53979 -13.5892 7.60165 18.5019 TIMING: 2649000 CPU: 6971.35, 0.00261835/step Wall: 6971.35, 0.00261835/step, 5.34653 hours remaining, 210.351562 MB of memory in use. ENERGY: 2649000 666.7146 1918.8811 1874.7269 108.2394 -212910.2025 18005.7632 0.0000 0.0000 34434.4178 -155901.4595 298.1014 -190335.8773 -155808.7028 299.4995 -58.2516 -21.1146 560589.2874 3.3675 3.2407 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2650000 WRITING COORDINATES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2650000 -304.962 -85.0563 -63.117 -85.0577 -55.5521 25.5335 -63.1163 25.532 6.78179 GPRESSURE: 2650000 -210.315 -128.944 -111.106 -141.272 -46.8956 -53.4194 -32.8084 69.9763 15.5326 PRESSAVG: 2650000 -8.80273 4.87351 -31.3095 4.87354 16.5766 -10.1443 -31.3095 -10.1442 -2.09514 GPRESSAVG: 2650000 -8.75274 5.01412 -31.1703 4.9144 16.5605 -9.83062 -31.9118 -10.0754 -2.34421 TIMING: 2650000 CPU: 6973.99, 0.00264761/step Wall: 6973.99, 0.00264761/step, 5.40554 hours remaining, 210.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2650000 615.0128 1864.0487 1882.2144 111.2155 -212774.2809 18019.8424 0.0000 0.0000 34517.3357 -155764.6115 298.8192 -190281.9472 -155664.3537 298.3445 -117.9108 -80.5593 563857.2894 1.8929 1.8212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2650000 PRESSURE: 2651000 60.1718 59.4633 2.98042 59.4626 -17.6461 -40.895 2.98134 -40.8945 -129.778 GPRESSURE: 2651000 33.8378 -2.89536 102.015 20.8563 41.0963 -0.35245 -105.069 91.2671 -54.9616 PRESSAVG: 2651000 13.251 -2.0662 -54.2004 -2.06622 30.1829 2.32487 -54.2005 2.32486 -24.5817 GPRESSAVG: 2651000 12.9312 -2.29221 -53.6439 -2.22697 30.1624 2.32393 -54.3064 1.8378 -24.421 TIMING: 2651000 CPU: 6976.59, 0.00259998/step Wall: 6976.59, 0.00259998/step, 5.30756 hours remaining, 210.550781 MB of memory in use. ENERGY: 2651000 625.2040 1936.8578 1878.5806 102.9117 -213120.4861 18198.2878 0.0000 0.0000 34395.8613 -155982.7828 297.7676 -190378.6442 -155889.0194 298.2746 -29.0840 6.6575 562956.2919 6.2841 6.2242 PRESSURE: 2652000 213.493 -23.0587 -95.6424 -23.0596 -19.7575 88.1549 -95.644 88.155 -25.7018 GPRESSURE: 2652000 188.296 -2.39823 -111.813 -59.0613 45.8236 120.202 -17.279 14.6586 25.1273 PRESSAVG: 2652000 5.9166 15.2044 -1.75628 15.2044 5.59768 -8.54828 -1.75631 -8.54825 19.8675 GPRESSAVG: 2652000 5.50402 15.2747 -2.21568 15.3845 5.59457 -8.35959 -1.40284 -8.31154 20.2431 TIMING: 2652000 CPU: 6979.2, 0.00260607/step Wall: 6979.2, 0.00260607/step, 5.31929 hours remaining, 210.550781 MB of memory in use. ENERGY: 2652000 638.9861 1872.4162 1859.6881 100.1168 -213408.6351 18300.1668 0.0000 0.0000 34579.6462 -156057.6149 299.3587 -190637.2611 -155960.7759 298.4054 56.0112 86.4155 560938.1039 10.4606 10.4472 LDB: ============= START OF LOAD BALANCING ============== 6983.35 LDB: ============== END OF LOAD BALANCING =============== 6983.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6983.35 LDB: ============= START OF LOAD BALANCING ============== 6983.61 LDB: Largest compute 5796 load 0.025874 is 21.5% of average load 0.120267 LDB: Average compute 0.001350 is 1.1% of average load 0.120267 LDB: TIME 6983.61 LOAD: AVG 0.120267 MAX 0.176948 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.613 MB LDB: TIME 6983.61 LOAD: AVG 0.120267 MAX 0.176948 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 6983.61 LOAD: AVG 0.120267 MAX 0.176948 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: ============== END OF LOAD BALANCING =============== 6983.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6983.62 PRESSURE: 2653000 -201.668 -120.968 -6.0788 -120.969 34.0552 -74.0503 -6.07802 -74.0509 13.3619 GPRESSURE: 2653000 -172.179 -101.31 30.6992 -215.993 80.3598 -37.8582 -28.3959 -147.047 35.5385 PRESSAVG: 2653000 -2.06574 3.38227 -21.2423 3.38228 5.47601 -21.1177 -21.2424 -21.1177 -4.6164 GPRESSAVG: 2653000 -1.99667 3.57906 -21.1566 3.64562 5.65551 -21.3565 -20.9332 -21.2163 -4.96062 TIMING: 2653000 CPU: 6981.83, 0.00262812/step Wall: 6981.83, 0.00262812/step, 5.36355 hours remaining, 210.554688 MB of memory in use. ENERGY: 2653000 655.0290 1915.2185 1856.5819 105.7177 -212932.5262 18040.8952 0.0000 0.0000 34150.6626 -156208.4213 295.6449 -190359.0839 -156114.7070 298.3317 -51.4171 -18.7603 561652.2036 -0.4020 -0.4339 PRESSURE: 2654000 -113.888 -28.2489 10.8109 -28.2482 -173.873 -39.05 10.8103 -39.0512 102.619 GPRESSURE: 2654000 -111.644 15.6165 -10.3468 -91.7117 -115.24 -75.8945 -38.8891 65.3202 141.03 PRESSAVG: 2654000 -21.7334 20.3782 13.7268 20.3782 -12.8111 -9.74733 13.7269 -9.74731 30.5645 GPRESSAVG: 2654000 -21.518 20.1942 13.6258 20.3032 -13.0318 -9.57423 13.8933 -9.55625 30.6969 TIMING: 2654000 CPU: 6984.42, 0.00259564/step Wall: 6984.42, 0.00259564/step, 5.29654 hours remaining, 210.753906 MB of memory in use. ENERGY: 2654000 652.8707 1951.4950 1852.0778 111.6239 -212707.9047 18124.6278 0.0000 0.0000 34169.5764 -155845.6331 295.8086 -190015.2095 -155755.5988 297.8765 -61.7143 -28.6178 563315.7304 -1.3266 -1.2843 PRESSURE: 2655000 135.072 -45.1415 -94.404 -45.1419 2.69186 -79.2559 -94.4043 -79.2561 73.2572 GPRESSURE: 2655000 191.167 -157.789 -121.446 16.3205 10.0885 -6.89399 -151.782 -180.18 107.089 PRESSAVG: 2655000 2.5822 11.6743 12.4049 11.6743 -9.90273 32.7403 12.405 32.7403 18.0583 GPRESSAVG: 2655000 2.79348 11.7536 12.509 11.5594 -9.74891 32.335 11.3345 32.6923 17.6699 TIMING: 2655000 CPU: 6987.02, 0.00259995/step Wall: 6987.02, 0.00259995/step, 5.30462 hours remaining, 210.753906 MB of memory in use. ENERGY: 2655000 594.3699 1860.8985 1845.7222 108.7849 -212986.1305 18326.9663 0.0000 0.0000 34247.7978 -156001.5908 296.4858 -190249.3887 -155903.8293 298.2912 70.3403 102.7815 563038.2774 3.5793 3.5715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2655000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2655000 WRITING COORDINATES TO RESTART FILE AT STEP 2655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2656000 -35.6232 -19.778 -123.207 -19.7772 232.231 -205.727 -123.206 -205.729 166.284 GPRESSURE: 2656000 -47.4683 -14.5967 -87.8131 20.5354 324 -195.89 -102.689 -181.003 187.456 PRESSAVG: 2656000 6.24048 21.1037 -11.5758 21.1037 0.780243 11.5567 -11.5757 11.5568 6.58385 GPRESSAVG: 2656000 6.01693 20.5949 -11.8574 21.5097 0.776726 11.7234 -11.2768 12.0447 6.70434 TIMING: 2656000 CPU: 6989.67, 0.00264345/step Wall: 6989.67, 0.00264345/step, 5.39263 hours remaining, 210.753906 MB of memory in use. ENERGY: 2656000 624.7110 1903.4478 1874.7202 116.6502 -213519.8416 18522.2452 0.0000 0.0000 34281.1446 -156196.9226 296.7745 -190478.0672 -156110.3401 298.4289 120.9640 154.6626 560686.3861 4.5349 4.4993 LDB: ============= START OF LOAD BALANCING ============== 6993.81 LDB: ============== END OF LOAD BALANCING =============== 6993.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6993.81 LDB: ============= START OF LOAD BALANCING ============== 6994.07 LDB: Largest compute 5796 load 0.024408 is 20.3% of average load 0.120234 LDB: Average compute 0.001358 is 1.1% of average load 0.120234 LDB: TIME 6994.08 LOAD: AVG 0.120234 MAX 0.175396 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 6994.08 LOAD: AVG 0.120234 MAX 0.175396 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: TIME 6994.08 LOAD: AVG 0.120234 MAX 0.175396 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: ============== END OF LOAD BALANCING =============== 6994.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6994.08 PRESSURE: 2657000 -200.7 -31.6343 -50.167 -31.633 -48.6923 -156.318 -50.1686 -156.319 -155.21 GPRESSURE: 2657000 -156.847 -49.9434 -78.6538 -27.7204 -41.2566 -122.83 -57.7915 -183.323 -107.459 PRESSAVG: 2657000 -16.0112 -6.33722 -23.7225 -6.33715 0.236364 -12.7342 -23.7225 -12.7343 22.3722 GPRESSAVG: 2657000 -16.207 -5.54036 -24.0243 -6.64262 -0.120429 -12.7245 -23.3634 -12.8736 22.59 TIMING: 2657000 CPU: 6992.28, 0.00261453/step Wall: 6992.28, 0.00261453/step, 5.33292 hours remaining, 210.558594 MB of memory in use. ENERGY: 2657000 683.9710 1869.0549 1857.8466 102.1445 -213027.3115 18164.1183 0.0000 0.0000 34376.9691 -155973.2070 297.6041 -190350.1761 -155867.9010 297.9935 -134.8671 -101.8543 562111.7533 2.1991 2.0875 PRESSURE: 2658000 122.077 -104.771 38.7082 -104.771 -269.529 55.3679 38.7088 55.3666 -103.344 GPRESSURE: 2658000 166.369 -155.733 26.8535 -77.0934 -267.522 77.5271 -24.5126 32.7979 -50.1072 PRESSAVG: 2658000 -19.3598 -17.9004 19.2575 -17.9003 5.09108 -12.9914 19.2575 -12.9914 1.4735 GPRESSAVG: 2658000 -19.4816 -18.3009 19.399 -17.764 4.99103 -13.0558 18.9468 -13.2614 1.55711 TIMING: 2658000 CPU: 6994.88, 0.00259857/step Wall: 6994.88, 0.00259857/step, 5.29964 hours remaining, 210.757812 MB of memory in use. ENERGY: 2658000 659.4057 1930.5956 1867.4650 115.9879 -212938.9342 18201.1789 0.0000 0.0000 34760.0152 -155404.2858 300.9201 -190164.3010 -155312.4671 299.3128 -83.5984 -50.4204 562818.8338 -4.2651 -4.3112 PRESSURE: 2659000 -248.069 127.408 94.5388 127.408 -405.46 -15.547 94.539 -15.5451 144.705 GPRESSURE: 2659000 -255.113 116.714 79.3617 119.009 -321.854 -19.7635 152.361 -73.8637 166.705 PRESSAVG: 2659000 -1.95809 12.1198 3.7743 12.1198 -21.8927 15.9713 3.77427 15.9713 26.7885 GPRESSAVG: 2659000 -1.94428 12.3164 3.71817 11.8508 -21.7369 15.7905 3.99909 15.7994 26.4852 TIMING: 2659000 CPU: 6997.48, 0.0026019/step Wall: 6997.48, 0.0026019/step, 5.30571 hours remaining, 210.757812 MB of memory in use. ENERGY: 2659000 649.6772 1863.1148 1864.6173 109.1810 -212669.3123 17991.7016 0.0000 0.0000 34706.1102 -155484.9102 300.4535 -190191.0205 -155386.3679 299.9036 -169.6080 -136.7540 562988.8828 0.9792 0.9347 PRESSURE: 2660000 88.9973 -27.1537 -70.2623 -27.1531 147.138 53.9772 -70.2626 53.9767 -72.7926 GPRESSURE: 2660000 131.575 -7.84703 -92.4649 -73.1004 91.6298 102.418 -35.6878 72.7412 35.9444 PRESSAVG: 2660000 4.3824 13.5026 -5.50803 13.5026 -10.269 -1.19115 -5.50805 -1.1912 10.1609 GPRESSAVG: 2660000 4.36942 13.1503 -6.00917 13.835 -10.2636 -1.21576 -5.22224 -0.990442 10.3999 TIMING: 2660000 CPU: 7000.09, 0.00260688/step Wall: 7000.09, 0.00260688/step, 5.31513 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660000 658.0558 1898.7481 1841.1335 106.8192 -212906.0564 18135.4578 0.0000 0.0000 34669.6595 -155596.1826 300.1379 -190265.8421 -155509.7318 299.8587 54.4478 86.3832 562199.4595 1.4248 1.5019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2660000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2660000 WRITING COORDINATES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7004.25 LDB: ============== END OF LOAD BALANCING =============== 7004.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7004.25 LDB: ============= START OF LOAD BALANCING ============== 7004.51 LDB: Largest compute 5795 load 0.024259 is 20.2% of average load 0.120207 LDB: Average compute 0.001356 is 1.1% of average load 0.120207 LDB: TIME 7004.52 LOAD: AVG 0.120207 MAX 0.175345 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.711 MB LDB: TIME 7004.52 LOAD: AVG 0.120207 MAX 0.175345 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.91 MB LDB: TIME 7004.52 LOAD: AVG 0.120207 MAX 0.175345 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7004.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7004.52 PRESSURE: 2661000 -83.1085 24.6522 -63.7428 24.6532 -189.509 -10.7744 -63.7426 -10.7746 -57.3026 GPRESSURE: 2661000 -132.765 -8.17271 -88.6012 -37.4036 -113.294 6.47595 37.8722 -69.9162 7.72312 PRESSAVG: 2661000 -4.12758 -13.5553 -2.66689 -13.5552 -3.47231 -10.8111 -2.66686 -10.8111 -9.1007 GPRESSAVG: 2661000 -4.31107 -13.5182 -2.6885 -13.9099 -3.08898 -10.5147 -2.74568 -10.8638 -9.6042 TIMING: 2661000 CPU: 7002.72, 0.00263398/step Wall: 7002.72, 0.00263398/step, 5.36967 hours remaining, 210.945312 MB of memory in use. ENERGY: 2661000 641.0101 1892.8780 1845.7862 110.1478 -212811.2846 18279.4276 0.0000 0.0000 34637.4001 -155404.6346 299.8586 -190042.0347 -155314.5285 300.1087 -109.9735 -79.4452 563658.9775 -5.5669 -5.6681 PRESSURE: 2662000 25.7859 -83.4193 141.822 -83.4198 41.0032 -205.053 141.823 -205.054 58.9737 GPRESSURE: 2662000 28.3039 -24.843 171.784 -31.1596 44.9511 -235.915 76.8376 -206.11 137.751 PRESSAVG: 2662000 -12.8891 35.2009 -16.4272 35.2008 9.39549 -40.6799 -16.4272 -40.6799 17.0262 GPRESSAVG: 2662000 -12.6135 35.3391 -16.3553 35.3505 8.67266 -40.9267 -16.7115 -40.497 17.3914 TIMING: 2662000 CPU: 7005.32, 0.00259357/step Wall: 7005.32, 0.00259357/step, 5.28656 hours remaining, 210.945312 MB of memory in use. ENERGY: 2662000 659.6981 1869.1883 1865.6617 105.0505 -212783.6667 18211.3788 0.0000 0.0000 34519.0683 -155553.6210 298.8342 -190072.6893 -155452.4064 299.8190 41.9209 70.3353 562142.0215 4.5109 4.4835 PRESSURE: 2663000 129.277 -96.8636 -10.305 -96.8635 -129.389 104.907 -10.3055 104.907 182.823 GPRESSURE: 2663000 177.701 -106.1 -65.4752 -107.885 -92.0704 218.851 53.6016 85.5558 209.007 PRESSAVG: 2663000 -29.9653 0.255719 38.8511 0.255711 6.96487 -3.00865 38.8511 -3.00864 26.8671 GPRESSAVG: 2663000 -30.132 0.362221 38.4033 0.0979907 7.20252 -2.76282 39.5695 -2.92834 26.6928 TIMING: 2663000 CPU: 7007.92, 0.00260192/step Wall: 7007.92, 0.00260192/step, 5.30286 hours remaining, 210.945312 MB of memory in use. ENERGY: 2663000 602.8096 1907.1496 1870.7304 99.5774 -213266.5859 18235.6790 0.0000 0.0000 34933.3297 -155617.3102 302.4205 -190550.6399 -155516.1998 299.7058 60.9037 98.2125 560709.0172 1.2889 1.2544 PRESSURE: 2664000 -223.827 -157.944 -52.4303 -157.944 -159.882 216.259 -52.4314 216.26 -416.214 GPRESSURE: 2664000 -177.649 -118.915 -85.5923 -133.109 -114.272 256.537 26.9527 160.209 -415.021 PRESSAVG: 2664000 30.305 28.2209 17.7761 28.2209 -20.8264 18.083 17.7761 18.0829 3.61636 GPRESSAVG: 2664000 30.3187 28.1761 18.1237 28.1095 -20.8725 18.0301 17.5894 17.8836 3.46562 TIMING: 2664000 CPU: 7010.51, 0.00259551/step Wall: 7010.51, 0.00259551/step, 5.28907 hours remaining, 210.945312 MB of memory in use. ENERGY: 2664000 641.4312 1855.4340 1864.2547 118.6591 -212352.2964 17813.9676 0.0000 0.0000 34472.1060 -155586.4438 298.4277 -190058.5498 -155490.8483 299.3191 -266.6413 -235.6474 563042.1415 4.3650 4.3040 LDB: ============= START OF LOAD BALANCING ============== 7014.65 LDB: ============== END OF LOAD BALANCING =============== 7014.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7014.66 LDB: ============= START OF LOAD BALANCING ============== 7014.92 LDB: Largest compute 5796 load 0.025144 is 20.9% of average load 0.120155 LDB: Average compute 0.001354 is 1.1% of average load 0.120155 LDB: TIME 7014.92 LOAD: AVG 0.120155 MAX 0.173399 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.164 MB LDB: TIME 7014.92 LOAD: AVG 0.120155 MAX 0.173399 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: TIME 7014.92 LOAD: AVG 0.120155 MAX 0.173399 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: ============== END OF LOAD BALANCING =============== 7014.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7014.93 PRESSURE: 2665000 -195.385 -124.787 -126.233 -124.788 10.2819 -23.3797 -126.234 -23.3786 -100.575 GPRESSURE: 2665000 -215.575 -142.647 -120.042 -142.054 52.4067 -8.28237 -108.866 7.94197 -24.8556 PRESSAVG: 2665000 -19.4289 -23.9464 4.66607 -23.9464 7.44458 33.7274 4.66608 33.7274 15.4807 GPRESSAVG: 2665000 -19.4038 -24.0521 4.8598 -24.154 7.30737 33.6697 4.44486 33.7164 15.3842 TIMING: 2665000 CPU: 7013.12, 0.00260289/step Wall: 7013.12, 0.00260289/step, 5.30339 hours remaining, 210.613281 MB of memory in use. ENERGY: 2665000 612.9931 1905.3497 1871.6302 111.9273 -212584.9273 18092.0577 0.0000 0.0000 34611.4459 -155379.5234 299.6339 -189990.9693 -155282.0638 299.3944 -95.2261 -62.6748 563819.4972 1.1655 1.0959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2665000 WRITING VELOCITIES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2665000 WRITING COORDINATES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2666000 -44.6059 -79.9371 18.2736 -79.9372 58.4115 26.1415 18.2732 26.1421 14.9121 GPRESSURE: 2666000 51.2297 -140.013 -45.3808 -23.1965 34.5271 -18.6464 32.9419 -42.5654 40.7942 PRESSAVG: 2666000 -6.02287 -3.27358 -21.7298 -3.27358 -18.3518 4.08378 -21.7298 4.08375 37.5494 GPRESSAVG: 2666000 -5.98363 -2.95392 -22.2516 -2.94149 -18.128 4.09764 -21.4871 3.70957 37.4112 TIMING: 2666000 CPU: 7015.87, 0.00274937/step Wall: 7015.87, 0.00274937/step, 5.60107 hours remaining, 210.613281 MB of memory in use. ENERGY: 2666000 607.6937 1934.5041 1837.8845 106.0419 -212884.3270 18216.2359 0.0000 0.0000 34796.4959 -155385.4710 301.2359 -190181.9669 -155288.9810 300.2511 9.5726 42.1837 562577.7820 4.3916 4.4332 PRESSURE: 2667000 -95.6574 213.51 -78.4906 213.51 459.993 113.836 -78.4901 113.834 150.663 GPRESSURE: 2667000 -46.2841 260.556 -35.6077 143.162 523.532 135.113 -6.55936 97.8199 134.391 PRESSAVG: 2667000 -21.8746 -32.5465 9.80058 -32.5465 35.4924 2.67698 9.80061 2.67695 2.91932 GPRESSAVG: 2667000 -21.8658 -32.6066 9.91175 -32.9032 35.6011 2.90565 9.58813 2.69167 2.80464 TIMING: 2667000 CPU: 7018.46, 0.00259662/step Wall: 7018.46, 0.00259662/step, 5.28917 hours remaining, 210.613281 MB of memory in use. ENERGY: 2667000 629.1064 1882.0612 1875.6090 115.0347 -213241.5892 18482.9791 0.0000 0.0000 34572.8068 -155683.9920 299.2994 -190256.7988 -155591.7424 299.5422 171.6662 203.8796 561665.8615 5.5124 5.5133 PRESSURE: 2668000 71.9402 -72.0992 43.7131 -72.0992 -269.637 11.8607 43.7137 11.8605 -139.074 GPRESSURE: 2668000 111.062 -158.643 68.8839 -39.6714 -234.649 -18.4609 -35.8123 60.0831 -117.436 PRESSAVG: 2668000 -6.22556 -44.4301 -27.1247 -44.4301 19.2486 17.2377 -27.1247 17.2378 -2.92626 GPRESSAVG: 2668000 -6.04873 -44.6111 -26.6882 -44.0452 19.1031 16.8066 -27.2303 17.2155 -2.79589 TIMING: 2668000 CPU: 7021.06, 0.00259814/step Wall: 7021.06, 0.00259814/step, 5.29155 hours remaining, 210.613281 MB of memory in use. ENERGY: 2668000 665.0731 1915.0760 1849.3457 103.2409 -212681.4870 17995.7095 0.0000 0.0000 34650.9888 -155502.0530 299.9763 -190153.0418 -155409.1886 299.0845 -112.2569 -80.3409 562346.0400 3.3656 3.4195 LDB: ============= START OF LOAD BALANCING ============== 7025.2 LDB: ============== END OF LOAD BALANCING =============== 7025.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7025.2 LDB: ============= START OF LOAD BALANCING ============== 7025.47 LDB: Largest compute 5796 load 0.025014 is 20.8% of average load 0.120275 LDB: Average compute 0.001360 is 1.1% of average load 0.120275 LDB: TIME 7025.47 LOAD: AVG 0.120275 MAX 0.17321 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.645 MB LDB: TIME 7025.47 LOAD: AVG 0.120275 MAX 0.17321 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: TIME 7025.47 LOAD: AVG 0.120275 MAX 0.17321 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: ============== END OF LOAD BALANCING =============== 7025.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7025.48 PRESSURE: 2669000 -24.981 -40.5655 36.8146 -40.5651 -61.1813 -81.8313 36.8139 -81.832 -165.447 GPRESSURE: 2669000 41.0587 10.8466 68.6505 -73.0323 -30.2577 -64.3058 5.2718 -112.512 -179.033 PRESSAVG: 2669000 20.0012 -0.260576 -10.9451 -0.260574 -40.2834 13.6227 -10.945 13.6228 13.728 GPRESSAVG: 2669000 19.8715 -0.577536 -11.2476 -0.0603302 -40.3163 14.0681 -10.628 13.4833 13.8009 TIMING: 2669000 CPU: 7023.68, 0.00262064/step Wall: 7023.68, 0.00262064/step, 5.33663 hours remaining, 210.757812 MB of memory in use. ENERGY: 2669000 624.7578 1901.0468 1842.8599 101.1607 -212851.3731 18021.8350 0.0000 0.0000 34882.3467 -155477.3662 301.9792 -190359.7129 -155381.6139 299.9756 -83.8698 -56.0773 563323.6807 -2.1847 -2.2146 PRESSURE: 2670000 -176.952 16.4012 2.89621 16.4015 -351.782 -197.091 2.89754 -197.091 -14.1348 GPRESSURE: 2670000 -170.703 -24.2142 -31.5546 105.744 -336.221 -198.838 90.1394 -106.57 52.8542 PRESSAVG: 2670000 12.9223 22.4864 29.3596 22.4864 -0.416211 21.2044 29.3595 21.2043 -27.2089 GPRESSAVG: 2670000 13.0354 22.7342 29.2995 22.0824 -0.149753 21.4923 29.5434 20.9532 -27.7278 TIMING: 2670000 CPU: 7026.29, 0.00260438/step Wall: 7026.29, 0.00260438/step, 5.3028 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670000 636.0472 1865.6050 1831.8054 116.3615 -212760.4624 17933.6002 0.0000 0.0000 34528.9006 -155848.1423 298.9193 -190377.0429 -155750.9743 299.0380 -180.9563 -151.3568 561172.4354 -4.9009 -4.9474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2670000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2670000 WRITING COORDINATES TO RESTART FILE AT STEP 2670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2671000 64.6038 49.5612 -35.7765 49.5621 -163.791 -28.7297 -35.7763 -28.7298 287.803 GPRESSURE: 2671000 33.8303 -4.82405 -61.4283 30.3287 -53.3951 -76.6725 -18.3146 -3.58761 308.49 PRESSAVG: 2671000 -33.5928 -4.23058 45.7549 -4.23057 -18.6997 -12.9366 45.7549 -12.9366 48.7248 GPRESSAVG: 2671000 -33.696 -4.25147 45.7347 -4.13515 -18.8916 -13.3466 45.9424 -12.2472 48.7724 TIMING: 2671000 CPU: 7029.51, 0.00322769/step Wall: 7029.51, 0.00322769/step, 6.57103 hours remaining, 210.757812 MB of memory in use. ENERGY: 2671000 612.8634 1796.4589 1869.0823 97.8751 -213066.2770 18236.0947 0.0000 0.0000 34671.9147 -155781.9879 300.1574 -190453.9026 -155691.8730 299.1456 62.8717 96.3085 561511.2120 -1.1892 -1.2717 PRESSURE: 2672000 -261.46 37.1153 -72.298 37.1147 -290.63 33.977 -72.2979 33.9764 -165.691 GPRESSURE: 2672000 -206.747 32.8953 -46.2732 131.12 -303.61 76.0281 -143.859 30.2362 -113.676 PRESSAVG: 2672000 2.42248 -1.46568 39.765 -1.46567 -1.52453 38.3029 39.765 38.3029 5.60697 GPRESSAVG: 2672000 2.62591 -1.59747 39.9909 -1.38908 -1.68307 38.1485 39.2652 38.3971 5.46037 TIMING: 2672000 CPU: 7032.11, 0.00259551/step Wall: 7032.11, 0.00259551/step, 5.2833 hours remaining, 210.757812 MB of memory in use. ENERGY: 2672000 625.5716 1847.5229 1876.5235 106.9838 -212680.8023 17897.5393 0.0000 0.0000 34604.9026 -155721.7586 299.5773 -190326.6612 -155626.1832 298.8386 -239.2602 -208.0108 563534.9817 2.1683 2.1344 LDB: ============= START OF LOAD BALANCING ============== 7036.25 LDB: ============== END OF LOAD BALANCING =============== 7036.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7036.25 LDB: ============= START OF LOAD BALANCING ============== 7036.51 LDB: Largest compute 5796 load 0.025431 is 21.1% of average load 0.120320 LDB: Average compute 0.001353 is 1.1% of average load 0.120320 LDB: TIME 7036.52 LOAD: AVG 0.12032 MAX 0.17342 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 7036.52 LOAD: AVG 0.12032 MAX 0.17342 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 7036.52 LOAD: AVG 0.12032 MAX 0.17342 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7036.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7036.52 PRESSURE: 2673000 11.2479 -16.6486 38.9677 -16.649 8.76454 -79.4177 38.9669 -79.4162 -39.2967 GPRESSURE: 2673000 85.7167 7.4275 31.3105 13.3327 33.4662 -109.308 53.1985 -98.976 -25.2158 PRESSAVG: 2673000 -44.2106 9.65666 6.48268 9.65662 29.8199 -4.49326 6.48267 -4.49328 7.20103 GPRESSAVG: 2673000 -44.408 9.52474 6.67751 9.59531 30.0121 -3.92143 6.83249 -4.84879 7.17993 TIMING: 2673000 CPU: 7034.73, 0.00261994/step Wall: 7034.73, 0.00261994/step, 5.33231 hours remaining, 211.714844 MB of memory in use. ENERGY: 2673000 661.2224 1855.0936 1890.8305 99.1229 -212827.5604 18060.0720 0.0000 0.0000 34311.7308 -155949.4881 297.0393 -190261.2190 -155860.9996 299.0835 -6.4281 31.3224 562692.8148 -2.3966 -2.4053 PRESSURE: 2674000 179.69 43.7484 -12.8615 43.7483 80.3438 30.924 -12.8614 30.9229 4.11443 GPRESSURE: 2674000 239.488 61.0637 26.2314 36.8014 119.341 20.3663 -42.3248 50.7017 3.39201e-05 PRESSAVG: 2674000 21.8897 -47.9636 -17.7429 -47.9636 6.65907 13.3909 -17.7429 13.3908 -21.3302 GPRESSAVG: 2674000 21.9298 -47.7087 -17.8357 -47.7892 6.64692 13.4884 -17.6386 13.5188 -21.452 TIMING: 2674000 CPU: 7037.33, 0.00260601/step Wall: 7037.33, 0.00260601/step, 5.30323 hours remaining, 211.714844 MB of memory in use. ENERGY: 2674000 672.2641 1901.3486 1849.4841 108.6345 -213170.8454 18219.7070 0.0000 0.0000 34607.5419 -155811.8653 299.6001 -190419.4072 -155713.9288 298.7848 88.0492 119.6099 560670.8503 2.4062 2.3749 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2675000 WRITING COORDINATES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2675000 -15.4612 -19.7603 -88.6798 -19.7605 -275.098 -283.669 -88.6788 -283.668 -72.4246 GPRESSURE: 2675000 59.5481 -31.9698 -144.562 -59.7201 -253.093 -288.765 -35.7535 -287.108 -77.9592 PRESSAVG: 2675000 -0.710521 -17.8474 -23.1204 -17.8474 17.5574 1.89739 -23.1204 1.89736 10.5515 GPRESSAVG: 2675000 -0.676273 -18.128 -23.441 -18.0493 17.437 1.39062 -22.8601 2.39977 10.4094 TIMING: 2675000 CPU: 7039.95, 0.00261454/step Wall: 7039.95, 0.00261454/step, 5.31987 hours remaining, 211.714844 MB of memory in use. ENERGY: 2675000 662.3481 1866.0221 1859.7327 132.3243 -212593.9345 17957.7627 0.0000 0.0000 34496.2464 -155619.4983 298.6367 -190115.7447 -155521.1346 299.1648 -120.9944 -90.5013 562472.6519 9.1328 9.0567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2675000 PRESSURE: 2676000 -31.6484 -154.568 -180.764 -154.568 -231.921 48.1892 -180.763 48.189 170.159 GPRESSURE: 2676000 24.4141 -172.067 -187.661 -135.149 -238.107 79.4626 -187.499 4.9063 219.075 PRESSAVG: 2676000 1.1883 10.5527 -3.33847 10.5527 5.11103 -21.4369 -3.33845 -21.4369 0.963527 GPRESSAVG: 2676000 1.18537 10.683 -3.00173 10.4265 4.98097 -20.9464 -3.99207 -22.085 1.13573 TIMING: 2676000 CPU: 7042.55, 0.00259656/step Wall: 7042.55, 0.00259656/step, 5.28257 hours remaining, 211.714844 MB of memory in use. ENERGY: 2676000 641.8461 1893.0377 1857.2122 105.1762 -212541.5236 17964.5260 0.0000 0.0000 34730.4681 -155349.2572 300.6643 -190079.7253 -155261.1718 300.0016 -31.1368 1.7941 561335.9179 2.4210 2.4340 LDB: ============= START OF LOAD BALANCING ============== 7046.69 LDB: ============== END OF LOAD BALANCING =============== 7046.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7046.69 LDB: ============= START OF LOAD BALANCING ============== 7046.95 LDB: Largest compute 5796 load 0.025441 is 21.2% of average load 0.120209 LDB: Average compute 0.001355 is 1.1% of average load 0.120209 LDB: TIME 7046.95 LOAD: AVG 0.120209 MAX 0.173093 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 7046.95 LOAD: AVG 0.120209 MAX 0.173093 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 7046.95 LOAD: AVG 0.120209 MAX 0.173093 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 7046.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7046.96 PRESSURE: 2677000 -3.26407 146.175 -55.7876 146.175 57.5111 -11.4273 -55.7893 -11.4273 -40.7902 GPRESSURE: 2677000 59.2221 124.256 -18.3006 183.693 85.4358 -41.3718 -7.50335 -11.3873 -35.8848 PRESSAVG: 2677000 2.26474 -32.7619 47.499 -32.7619 -5.31925 9.83802 47.499 9.83807 1.21356 GPRESSAVG: 2677000 2.03419 -33.4976 47.2832 -32.4862 -5.24875 9.33654 47.5742 10.1576 1.38912 TIMING: 2677000 CPU: 7045.15, 0.00260729/step Wall: 7045.15, 0.00260729/step, 5.30365 hours remaining, 211.585938 MB of memory in use. ENERGY: 2677000 628.9305 1893.7925 1858.4933 98.7383 -213200.8127 18352.5559 0.0000 0.0000 34308.7635 -156059.5389 297.0136 -190368.3023 -155971.0944 298.8593 4.4856 36.2577 561288.0513 -0.6136 -0.6085 PRESSURE: 2678000 -135.413 -95.3768 -45.889 -95.3759 -171.485 -47.6818 -45.8908 -47.6814 -176.542 GPRESSURE: 2678000 -139.632 -86.4615 11.3152 -82.0413 -100.751 -125.906 -19.7008 -52.7467 -150.256 PRESSAVG: 2678000 -3.20255 -18.326 -0.61188 -18.326 -5.74555 -4.69112 -0.611891 -4.69113 8.8712 GPRESSAVG: 2678000 -3.06614 -17.6809 -0.281239 -18.6786 -5.91612 -4.64807 -0.599697 -4.44791 8.65286 TIMING: 2678000 CPU: 7047.75, 0.00259885/step Wall: 7047.75, 0.00259885/step, 5.28578 hours remaining, 211.726562 MB of memory in use. ENERGY: 2678000 652.0392 1885.7303 1826.2901 118.7086 -212638.2723 18055.1720 0.0000 0.0000 34399.9945 -155700.3376 297.8034 -190100.3321 -155610.0323 298.5829 -161.1465 -130.2131 563773.8724 -0.0256 -0.1098 PRESSURE: 2679000 327.03 74.9457 -28.6754 74.9461 97.954 75.8267 -28.6755 75.8263 193.778 GPRESSURE: 2679000 392.521 109.301 -35.4208 56.5768 82.9039 88.5256 -20.1834 125.279 231.107 PRESSAVG: 2679000 -6.03004 -6.03536 1.37376 -6.03534 11.4852 -4.72053 1.37377 -4.72054 10.8872 GPRESSAVG: 2679000 -6.2059 -6.39304 1.38241 -6.09057 11.7036 -5.08209 1.80554 -4.59374 10.8167 TIMING: 2679000 CPU: 7050.35, 0.0025936/step Wall: 7050.35, 0.0025936/step, 5.27436 hours remaining, 211.726562 MB of memory in use. ENERGY: 2679000 609.8493 1815.4334 1848.2373 109.2926 -213258.1151 18518.5094 0.0000 0.0000 34308.5496 -156048.2435 297.0117 -190356.7931 -155955.7660 298.2699 206.2539 235.5107 561272.7669 5.4475 5.4381 PRESSURE: 2680000 15.6713 -87.2242 -4.64925 -87.2251 -170.902 -110.623 -4.64909 -110.624 64.5862 GPRESSURE: 2680000 106.564 -66.6383 -107.511 -112.205 -177.196 -111.216 67.0624 -71.492 80.4615 PRESSAVG: 2680000 -46.3012 17.4862 8.5637 17.4862 38.4373 -16.3094 8.5637 -16.3093 3.51344 GPRESSAVG: 2680000 -46.4825 16.9281 8.44294 17.7772 38.1696 -16.1281 8.62263 -16.9637 3.80649 TIMING: 2680000 CPU: 7052.94, 0.00259201/step Wall: 7052.94, 0.00259201/step, 5.27042 hours remaining, 211.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680000 606.8698 1834.4272 1870.7785 101.1937 -212619.1463 17971.1775 0.0000 0.0000 34340.9754 -155893.7242 297.2925 -190234.6996 -155796.9892 298.8428 -30.2147 3.2766 560967.6156 -1.4501 -1.5022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2680000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2680000 WRITING COORDINATES TO RESTART FILE AT STEP 2680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7057.58 LDB: ============== END OF LOAD BALANCING =============== 7057.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7057.58 LDB: ============= START OF LOAD BALANCING ============== 7057.84 LDB: Largest compute 5796 load 0.025678 is 21.4% of average load 0.120246 LDB: Average compute 0.001355 is 1.1% of average load 0.120246 LDB: TIME 7057.84 LOAD: AVG 0.120246 MAX 0.172865 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.852 MB LDB: TIME 7057.84 LOAD: AVG 0.120246 MAX 0.172865 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.055 MB LDB: TIME 7057.84 LOAD: AVG 0.120246 MAX 0.172865 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.055 MB LDB: ============== END OF LOAD BALANCING =============== 7057.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7057.85 PRESSURE: 2681000 -39.9929 -9.24158 -1.89841 -9.24122 2.36411 -146.143 -1.89935 -146.141 48.8483 GPRESSURE: 2681000 14.0867 6.98966 41.4843 50.8088 -16.5874 -106.691 -53.9598 -166.833 107.707 PRESSAVG: 2681000 -28.2976 -8.1046 22.7359 -8.10464 -12.6019 24.8644 22.7359 24.8644 37.2396 GPRESSAVG: 2681000 -28.0684 -7.60005 22.9142 -8.13889 -12.3938 25.0924 22.5757 25.1044 36.7176 TIMING: 2681000 CPU: 7056.04, 0.00309854/step Wall: 7056.04, 0.00309854/step, 6.2995 hours remaining, 210.246094 MB of memory in use. ENERGY: 2681000 665.2980 1867.7397 1878.7743 98.0442 -212911.7675 18157.8161 0.0000 0.0000 34538.6610 -155705.4341 299.0038 -190244.0951 -155611.2381 298.5122 3.7398 35.0687 562389.4667 -1.2200 -1.2482 PRESSURE: 2682000 -86.1495 29.6607 -101.924 29.6613 -70.013 -35.0345 -101.925 -35.0356 222.679 GPRESSURE: 2682000 24.6206 -0.511069 -177.17 93.4941 -66.9055 -94.0154 -55.7291 50.1299 208.115 PRESSAVG: 2682000 3.71896 25.3404 14.3415 25.3404 8.09313 -12.3077 14.3415 -12.3077 3.31419 GPRESSAVG: 2682000 3.58971 25.7935 14.2994 25.2231 7.75703 -12.644 14.2915 -12.3019 3.60287 TIMING: 2682000 CPU: 7058.62, 0.00258718/step Wall: 7058.62, 0.00258718/step, 5.25916 hours remaining, 210.246094 MB of memory in use. ENERGY: 2682000 663.3749 1867.1087 1871.4535 112.4025 -213063.0531 18312.7701 0.0000 0.0000 34684.2291 -155551.7144 300.2640 -190235.9435 -155449.0234 298.9678 22.1720 55.2767 561829.0295 5.0421 4.9832 PRESSURE: 2683000 -50.0336 -182.88 -21.7478 -182.879 -125.937 -43.329 -21.7476 -43.3292 -133.261 GPRESSURE: 2683000 41.7741 -166.307 -18.5322 -135.044 -83.8074 -100.416 -35.6473 31.9685 -162.911 PRESSAVG: 2683000 -25.0728 -4.57247 1.35957 -4.57246 18.0573 -29.5852 1.35956 -29.5852 13.2308 GPRESSAVG: 2683000 -25.136 -4.75552 0.914281 -4.34736 18.3441 -29.1683 1.88296 -29.6653 13.0339 TIMING: 2683000 CPU: 7061.21, 0.00258545/step Wall: 7061.21, 0.00258545/step, 5.25492 hours remaining, 210.246094 MB of memory in use. ENERGY: 2683000 663.5153 1902.3847 1869.0135 120.7033 -212732.9809 17977.0339 0.0000 0.0000 34526.2077 -155674.1226 298.8960 -190200.3303 -155585.1523 300.0587 -103.0771 -68.3149 561154.4587 2.0718 2.0807 PRESSURE: 2684000 -86.7942 -11.1258 -9.28733 -11.1286 -59.3496 -46.0603 -9.28684 -46.0612 90.0051 GPRESSURE: 2684000 -84.1117 -33.1774 12.9621 -24.2052 -51.0607 -166.434 -57.9704 5.55178 164.866 PRESSAVG: 2684000 -4.74175 -11.7493 -4.08506 -11.7493 16.8883 24.0063 -4.08505 24.0063 -19.0249 GPRESSAVG: 2684000 -4.79913 -11.8499 -3.78121 -11.7337 16.7997 23.8755 -4.18203 24.0707 -18.796 TIMING: 2684000 CPU: 7063.81, 0.00259831/step Wall: 7063.81, 0.00259831/step, 5.28034 hours remaining, 210.246094 MB of memory in use. ENERGY: 2684000 631.9930 1859.1594 1881.8565 105.8984 -212950.1270 18239.5399 0.0000 0.0000 34424.0581 -155807.6218 298.0117 -190231.6799 -155715.5304 299.4653 -18.7129 9.8980 564011.5884 -2.2928 -2.2652 LDB: ============= START OF LOAD BALANCING ============== 7067.95 LDB: ============== END OF LOAD BALANCING =============== 7067.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7067.95 LDB: ============= START OF LOAD BALANCING ============== 7068.21 LDB: Largest compute 5796 load 0.024989 is 20.8% of average load 0.120244 LDB: Average compute 0.001352 is 1.1% of average load 0.120244 LDB: TIME 7068.22 LOAD: AVG 0.120244 MAX 0.172262 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.809 MB LDB: TIME 7068.22 LOAD: AVG 0.120244 MAX 0.172262 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: TIME 7068.22 LOAD: AVG 0.120244 MAX 0.172262 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: ============== END OF LOAD BALANCING =============== 7068.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7068.23 PRESSURE: 2685000 46.33 95.5076 -2.36425 95.5088 -220.343 -19.355 -2.36395 -19.354 -190.41 GPRESSURE: 2685000 63.5424 120.608 46.5493 87.9495 -153.069 56.7621 -51.9818 -70.7752 -187.13 PRESSAVG: 2685000 11.9431 -17.5922 16.7365 -17.5922 19.4502 7.88264 16.7366 7.88264 -35.7359 GPRESSAVG: 2685000 11.9659 -17.5717 16.5245 -17.7246 19.5508 7.57149 16.5271 7.92074 -35.7412 TIMING: 2685000 CPU: 7066.42, 0.0026112/step Wall: 7066.42, 0.0026112/step, 5.30582 hours remaining, 209.664062 MB of memory in use. ENERGY: 2685000 656.7879 1919.2119 1844.9570 101.5578 -212812.4873 17966.7348 0.0000 0.0000 34728.3896 -155594.8484 300.6463 -190323.2379 -155498.7278 299.1286 -121.4746 -92.2189 562687.7335 -1.4475 -1.4082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2685000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2685000 WRITING COORDINATES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2686000 -20.6314 100.278 -19.8957 100.28 70.3077 194.11 -19.8952 194.111 257.059 GPRESSURE: 2686000 -18.9266 155.048 11.975 36.1719 84.7179 145.363 -77.1726 196.251 330.663 PRESSAVG: 2686000 -61.7802 30.8504 12.3999 30.8504 25.4947 0.612694 12.3999 0.612719 27.6528 GPRESSAVG: 2686000 -61.7528 30.7039 12.2481 30.8943 25.5404 0.557815 12.6835 0.953666 27.3945 TIMING: 2686000 CPU: 7069.03, 0.00261317/step Wall: 7069.03, 0.00261317/step, 5.3091 hours remaining, 209.664062 MB of memory in use. ENERGY: 2686000 648.3992 1875.5525 1863.3076 111.7266 -212765.6265 18159.5535 0.0000 0.0000 34580.4945 -155526.5925 299.3660 -190107.0870 -155424.2872 299.1064 102.2450 132.1515 560505.0632 -2.8776 -2.9393 PRESSURE: 2687000 -24.5176 43.6347 -127.315 43.6357 16.7906 24.45 -127.315 24.4496 -55.1123 GPRESSURE: 2687000 4.74151 -55.6231 -180.832 68.0475 31.0817 86.6543 -92.4582 5.21413 9.07341 PRESSAVG: 2687000 -11.9856 -9.62003 -12.5465 -9.62003 -34.1163 18.9634 -12.5466 18.9634 50.4953 GPRESSAVG: 2687000 -11.975 -9.7715 -12.9067 -9.53473 -34.267 19.0358 -12.4545 19.0189 50.686 TIMING: 2687000 CPU: 7071.62, 0.00259313/step Wall: 7071.62, 0.00259313/step, 5.26767 hours remaining, 209.664062 MB of memory in use. ENERGY: 2687000 624.5178 1907.8414 1856.6467 119.8971 -212220.0052 17969.4160 0.0000 0.0000 34398.1866 -155343.4995 297.7877 -189741.6861 -155251.0642 300.0726 -20.9464 14.9655 563403.0678 1.4645 1.4813 PRESSURE: 2688000 -87.2402 -106.338 100.474 -106.338 15.8677 9.93262 100.473 9.93108 -341.016 GPRESSURE: 2688000 -86.0521 -34.8753 76.6891 -177.359 78.7898 -26.3482 147.534 34.85 -299.408 PRESSAVG: 2688000 12.4425 -4.28576 -20.2494 -4.28576 -2.59933 17.4173 -20.2494 17.4173 -17.9973 GPRESSAVG: 2688000 12.3112 -3.78691 -19.933 -4.80196 -2.30087 17.8311 -21.0387 17.5569 -18.0451 TIMING: 2688000 CPU: 7074.23, 0.00260453/step Wall: 7074.23, 0.00260453/step, 5.2901 hours remaining, 209.664062 MB of memory in use. ENERGY: 2688000 645.6917 1919.6683 1845.3263 98.2701 -212639.0422 17926.8006 0.0000 0.0000 34561.4660 -155641.8194 299.2013 -190203.2853 -155550.7824 299.9210 -137.4627 -102.2233 562623.6157 -2.7181 -2.6782 LDB: ============= START OF LOAD BALANCING ============== 7078.37 LDB: ============== END OF LOAD BALANCING =============== 7078.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7078.37 LDB: ============= START OF LOAD BALANCING ============== 7078.63 LDB: Largest compute 5796 load 0.023419 is 19.5% of average load 0.120202 LDB: Average compute 0.001359 is 1.1% of average load 0.120202 LDB: TIME 7078.64 LOAD: AVG 0.120202 MAX 0.176157 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.738 MB LDB: TIME 7078.64 LOAD: AVG 0.120202 MAX 0.176157 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.754 MB LDB: TIME 7078.64 LOAD: AVG 0.120202 MAX 0.176157 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.754 MB LDB: ============== END OF LOAD BALANCING =============== 7078.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7078.64 PRESSURE: 2689000 -51.3899 56.7499 -53.5729 56.749 -189.274 92.0893 -53.5731 92.089 -117.916 GPRESSURE: 2689000 -0.353428 52.6482 -41.4241 -45.6359 -202.417 155.361 -102.209 151.242 -38.1241 PRESSAVG: 2689000 9.82937 -15.5513 -0.244347 -15.5514 26.1257 -9.21727 -0.244331 -9.21726 -8.39099 GPRESSAVG: 2689000 9.69747 -15.5396 -0.391446 -14.8101 26.3575 -9.34639 0.49526 -9.09021 -8.41587 TIMING: 2689000 CPU: 7076.84, 0.00260742/step Wall: 7076.84, 0.00260742/step, 5.29524 hours remaining, 210.757812 MB of memory in use. ENERGY: 2689000 684.4520 1871.3655 1847.8448 97.8497 -212426.8035 17997.6801 0.0000 0.0000 34664.2548 -155263.3566 300.0911 -189927.6114 -155169.6250 300.3028 -119.5265 -80.2983 562292.3090 9.1880 9.2130 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2690000 WRITING COORDINATES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2690000 14.256 102.758 -56.8089 102.758 35.7645 136.327 -56.8086 136.325 -51.78 GPRESSURE: 2690000 6.42148 34.695 -17.8707 179.63 98.5486 122.266 -71.9652 99.8218 -9.90273 PRESSAVG: 2690000 -8.00126 -5.57414 8.08855 -5.57413 6.56647 39.8881 8.08859 39.888 -13.8824 GPRESSAVG: 2690000 -7.96229 -5.73036 8.17261 -5.67256 6.50339 40.1234 8.24506 39.7262 -13.7645 TIMING: 2690000 CPU: 7079.46, 0.0026191/step Wall: 7079.46, 0.0026191/step, 5.31822 hours remaining, 210.957031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690000 641.8115 1902.8839 1850.9020 109.1821 -212611.3297 17979.1567 0.0000 0.0000 34736.1331 -155391.2604 300.7134 -190127.3934 -155287.0344 299.9232 -0.5865 31.6891 562386.5892 -5.1057 -5.0745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2690000 PRESSURE: 2691000 -198.067 30.7298 -119.861 30.73 107.133 -156.9 -119.862 -156.901 -8.68613 GPRESSURE: 2691000 -154.182 -6.3616 -115.748 98.8809 132.975 -150.909 -45.6841 -204.602 24.5008 PRESSAVG: 2691000 -7.55047 -25.5124 -17.0798 -25.5124 19.6655 -4.59205 -17.0799 -4.59207 7.85248 GPRESSAVG: 2691000 -7.44164 -25.3142 -16.7709 -25.9158 19.5701 -4.28814 -17.244 -4.83283 7.86298 TIMING: 2691000 CPU: 7082.06, 0.00260695/step Wall: 7082.06, 0.00260695/step, 5.29283 hours remaining, 210.957031 MB of memory in use. ENERGY: 2691000 607.4703 1872.4484 1869.9393 108.8975 -212792.2319 18036.9765 0.0000 0.0000 34678.5762 -155617.9237 300.2151 -190296.4999 -155526.8440 299.7640 -33.2068 1.0977 562722.7611 6.6559 6.6638 PRESSURE: 2692000 -24.2848 71.3405 33.5918 71.34 -60.2144 211.331 33.5918 211.331 63.9912 GPRESSURE: 2692000 1.55205 94.3344 6.87632 29.4466 -8.38541 129.93 103.757 253.63 82.5502 PRESSAVG: 2692000 -7.16934 -12.9651 3.76876 -12.9651 6.59628 14.5122 3.76877 14.5122 9.50603 GPRESSAVG: 2692000 -7.25238 -12.7567 3.39919 -12.4626 6.56971 14.4803 3.74692 14.655 9.43271 TIMING: 2692000 CPU: 7084.66, 0.00259618/step Wall: 7084.66, 0.00259618/step, 5.27025 hours remaining, 210.957031 MB of memory in use. ENERGY: 2692000 634.8563 1872.0490 1851.9561 101.0752 -213140.7755 18298.4546 0.0000 0.0000 34783.6689 -155598.7154 301.1249 -190382.3843 -155501.7327 299.6094 -6.8360 25.2390 561999.1221 2.9777 2.9167 LDB: ============= START OF LOAD BALANCING ============== 7088.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7088.8 LDB: =============== DONE WITH MIGRATION ================ 7088.8 LDB: ============= START OF LOAD BALANCING ============== 7089.06 LDB: Largest compute 5796 load 0.026193 is 21.8% of average load 0.120251 LDB: Average compute 0.001362 is 1.1% of average load 0.120251 LDB: TIME 7089.06 LOAD: AVG 0.120251 MAX 0.172671 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 7089.06 LOAD: AVG 0.120251 MAX 0.172671 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 7089.06 LOAD: AVG 0.120251 MAX 0.172671 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 7089.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7089.07 PRESSURE: 2693000 4.02086 30.7729 55.3344 30.7717 -288.053 -10.9778 55.3348 -10.9781 -101.037 GPRESSURE: 2693000 75.7656 8.97755 96.1155 -72.4293 -240.654 21.6818 26.2504 -65.6247 -132.128 PRESSAVG: 2693000 -19.0162 12.4864 8.37311 12.4864 23.7162 -5.34764 8.37315 -5.3476 -3.0962 GPRESSAVG: 2693000 -19.0106 12.4157 8.7373 12.3265 23.4807 -5.73269 8.1011 -5.194 -2.98323 TIMING: 2693000 CPU: 7087.26, 0.00260392/step Wall: 7087.26, 0.00260392/step, 5.28523 hours remaining, 210.757812 MB of memory in use. ENERGY: 2693000 656.9176 1857.7652 1885.2541 112.5428 -212778.1888 18119.9789 0.0000 0.0000 34373.7303 -155772.0000 297.5760 -190145.7303 -155681.6032 299.2274 -128.3565 -99.0055 561653.8210 0.5346 0.4956 PRESSURE: 2694000 -137.701 237.585 4.3692 237.584 -45.4213 11.509 4.36854 11.5086 105.693 GPRESSURE: 2694000 -182.48 161.365 -5.46685 232.298 61.1255 -53.0547 -45.3749 -48.9617 138.602 PRESSAVG: 2694000 9.72889 -7.72537 6.46082 -7.7254 1.22357 -1.83303 6.46081 -1.83296 -4.42206 GPRESSAVG: 2694000 9.70498 -7.8309 6.42352 -7.62649 1.1487 -1.61835 6.40871 -2.15342 -4.25097 TIMING: 2694000 CPU: 7089.84, 0.00258133/step Wall: 7089.84, 0.00258133/step, 5.23867 hours remaining, 210.960938 MB of memory in use. ENERGY: 2694000 641.9028 1913.7064 1830.0862 118.0537 -212838.9006 18081.9986 0.0000 0.0000 34468.2743 -155784.8786 298.3945 -190253.1528 -155690.9194 299.0239 -25.8095 5.7491 562584.1799 2.1768 2.2009 PRESSURE: 2695000 -212.752 -84.16 15.1117 -84.1598 -97.462 22.0435 15.1126 22.0439 -122.213 GPRESSURE: 2695000 -177.559 -93.8674 13.8401 -87.5387 -116.144 21.9323 -49.0539 -31.392 -40.0266 PRESSAVG: 2695000 -1.17929 6.55359 -18.2681 6.55359 -14.9685 12.5515 -18.2682 12.5515 16.9945 GPRESSAVG: 2695000 -0.99054 6.33283 -18.3807 6.48911 -14.9092 12.2511 -17.9766 12.4842 16.9046 TIMING: 2695000 CPU: 7092.44, 0.00259189/step Wall: 7092.44, 0.00259189/step, 5.25938 hours remaining, 210.960938 MB of memory in use. ENERGY: 2695000 696.5492 1929.7003 1836.1143 107.4126 -213091.8659 18138.5203 0.0000 0.0000 34458.4537 -155925.1155 298.3095 -190383.5692 -155835.3875 298.5553 -144.1426 -111.2431 563353.8656 0.2822 0.3350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2695000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2695000 WRITING COORDINATES TO RESTART FILE AT STEP 2695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2696000 -166.226 203.864 34.2062 203.866 -119.193 -99.1505 34.2052 -99.1504 -115.096 GPRESSURE: 2696000 -118.408 173.724 141.588 215.062 -117.248 -103.743 -3.30093 -81.0099 -71.022 PRESSAVG: 2696000 -41.223 0.864548 20.6671 0.864547 19.5524 -28 20.667 -28 31.9862 GPRESSAVG: 2696000 -41.2675 1.18028 21.1914 0.35348 19.4118 -27.7179 20.1865 -28.2184 32.2186 TIMING: 2696000 CPU: 7095.13, 0.00269023/step Wall: 7095.13, 0.00269023/step, 5.45817 hours remaining, 210.960938 MB of memory in use. ENERGY: 2696000 652.4800 1878.3323 1850.7037 105.3788 -213058.1072 18175.4923 0.0000 0.0000 34380.6792 -156015.0408 297.6362 -190395.7200 -155921.7508 298.9410 -133.5048 -102.2262 563369.2071 3.4385 3.4543 LDB: ============= START OF LOAD BALANCING ============== 7099.27 LDB: ============== END OF LOAD BALANCING =============== 7099.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7099.27 LDB: ============= START OF LOAD BALANCING ============== 7099.53 LDB: Largest compute 5796 load 0.025699 is 21.4% of average load 0.120200 LDB: Average compute 0.001363 is 1.1% of average load 0.120200 LDB: TIME 7099.53 LOAD: AVG 0.1202 MAX 0.172584 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 7099.53 LOAD: AVG 0.1202 MAX 0.172584 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.406 MB LDB: TIME 7099.53 LOAD: AVG 0.1202 MAX 0.172584 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7099.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7099.54 PRESSURE: 2697000 -202.603 -140.602 -61.1864 -140.602 35.3964 45.5082 -61.1873 45.5073 -139.594 GPRESSURE: 2697000 -157.501 -163.244 -9.77301 -57.1282 83.8034 -43.9311 -112.209 52.5249 -134.909 PRESSAVG: 2697000 -17.3588 -14.5034 22.3397 -14.5034 41.7075 -9.58885 22.3397 -9.58884 -20.093 GPRESSAVG: 2697000 -17.2932 -14.5516 22.0217 -14.3566 41.8171 -10.1131 22.4721 -9.27807 -20.1186 TIMING: 2697000 CPU: 7097.73, 0.00260811/step Wall: 7097.73, 0.00260811/step, 5.29085 hours remaining, 211.386719 MB of memory in use. ENERGY: 2697000 660.2925 1843.6872 1840.3560 97.2152 -213137.6105 18128.5897 0.0000 0.0000 34516.2921 -156051.1777 298.8102 -190567.4698 -155956.1505 298.5364 -102.2671 -69.5355 560609.2430 1.4186 1.4684 PRESSURE: 2698000 -98.542 138.453 -30.5888 138.454 -42.2163 64.1716 -30.588 64.1721 -55.7551 GPRESSURE: 2698000 -87.3839 158.418 -104.667 -35.7091 -65.0437 34.3391 41.1561 86.2732 29.5267 PRESSAVG: 2698000 -4.26523 -1.54462 8.75274 -1.54465 26.5472 0.438634 8.75271 0.438603 -18.4978 GPRESSAVG: 2698000 -4.3654 -1.96333 8.49863 -1.42769 26.5996 0.50111 8.84018 0.488008 -18.6235 TIMING: 2698000 CPU: 7100.33, 0.00259475/step Wall: 7100.33, 0.00259475/step, 5.26302 hours remaining, 211.386719 MB of memory in use. ENERGY: 2698000 658.7182 1900.8997 1859.7087 110.5105 -213094.2407 18180.0144 0.0000 0.0000 34745.5864 -155638.8028 300.7952 -190384.3892 -155550.7453 299.2507 -65.5044 -40.9669 562735.9041 1.2614 1.2036 PRESSURE: 2699000 2.15689 -10.6702 175.395 -10.67 128.378 35.4079 175.396 35.4087 39.0283 GPRESSURE: 2699000 22.7812 -38.6287 143.005 13.0547 187.327 30.3012 140.291 -57.5575 58.1681 PRESSAVG: 2699000 -22.3532 2.63658 -6.26189 2.63663 -17.853 38.4607 -6.26189 38.4607 38.9403 GPRESSAVG: 2699000 -22.3467 2.79472 -5.97225 2.69183 -17.6473 39.1835 -6.4524 38.2958 38.6452 TIMING: 2699000 CPU: 7102.92, 0.00259602/step Wall: 7102.92, 0.00259602/step, 5.26486 hours remaining, 211.386719 MB of memory in use. ENERGY: 2699000 618.2699 1941.0248 1832.6361 112.9174 -213110.7844 18308.5604 0.0000 0.0000 34726.7299 -155570.6459 300.6320 -190297.3758 -155468.3045 299.8808 56.5211 89.4254 563999.9109 -0.4220 -0.4496 PRESSURE: 2700000 -80.3302 -140.094 -68.5205 -140.094 72.4247 -133.452 -68.5199 -133.452 -0.3914 GPRESSURE: 2700000 -30.4998 -104.291 -29.4002 -86.356 38.7032 -160.273 -22.689 -111.898 90.9072 PRESSAVG: 2700000 5.37784 -8.7505 -21.0714 -8.75049 -15.8028 25.5097 -21.0714 25.5097 11.8714 GPRESSAVG: 2700000 5.60698 -8.90741 -21.0726 -8.75813 -15.9997 25.3883 -20.7153 25.1984 11.9415 TIMING: 2700000 CPU: 7105.52, 0.0025916/step Wall: 7105.52, 0.0025916/step, 5.2552 hours remaining, 211.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700000 648.0403 1884.8781 1845.8920 97.3313 -213125.4156 18132.1507 0.0000 0.0000 34536.5203 -155980.6028 298.9853 -190517.1231 -155884.4918 298.9202 -2.7656 33.0369 560631.9684 0.4822 0.5162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2700000 WRITING COORDINATES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7109.93 LDB: ============== END OF LOAD BALANCING =============== 7109.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7109.93 LDB: ============= START OF LOAD BALANCING ============== 7110.19 LDB: Largest compute 5796 load 0.026390 is 21.9% of average load 0.120257 LDB: Average compute 0.001361 is 1.1% of average load 0.120257 LDB: TIME 7110.19 LOAD: AVG 0.120257 MAX 0.172128 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.414 MB LDB: TIME 7110.19 LOAD: AVG 0.120257 MAX 0.172128 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.613 MB LDB: TIME 7110.19 LOAD: AVG 0.120257 MAX 0.172128 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7110.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7110.2 PRESSURE: 2701000 -82.7198 7.65915 87.2224 7.65811 110.199 -89.1369 87.2238 -89.1382 68.9656 GPRESSURE: 2701000 3.01795 -64.4613 167.776 -1.42784 119.199 -86.2714 113.167 -84.0351 58.3461 PRESSAVG: 2701000 2.81712 9.45462 0.600716 9.45461 3.36806 13.93 0.600714 13.93 5.83384 GPRESSAVG: 2701000 2.58816 9.7928 0.453727 9.32739 3.45071 13.9902 0.688214 14.162 5.96441 TIMING: 2701000 CPU: 7108.4, 0.00288235/step Wall: 7108.4, 0.00288235/step, 5.84396 hours remaining, 210.246094 MB of memory in use. ENERGY: 2701000 629.9504 1935.7041 1863.2409 106.3578 -213227.6147 18307.8267 0.0000 0.0000 34313.6605 -156070.8744 297.0560 -190384.5349 -155975.7142 298.5486 32.1481 60.1877 560571.4732 4.0063 4.0011 PRESSURE: 2702000 -86.9924 -20.8262 142.421 -20.8246 -462.838 -50.1501 142.422 -50.1502 -438.312 GPRESSURE: 2702000 -39.0876 -45.2314 162.543 14.5152 -414.459 -56.9975 189.725 -18.8015 -440.57 PRESSAVG: 2702000 13.9873 1.36894 2.50459 1.36893 -2.43032 -20.4744 2.5046 -20.4744 -24.89 GPRESSAVG: 2702000 13.9796 1.13491 2.81774 1.45106 -2.26127 -20.3014 2.12971 -20.7595 -24.9089 TIMING: 2702000 CPU: 7110.98, 0.0025861/step Wall: 7110.98, 0.0025861/step, 5.24261 hours remaining, 210.246094 MB of memory in use. ENERGY: 2702000 652.5857 1816.5215 1797.3766 107.6886 -212635.1729 17753.4078 0.0000 0.0000 34515.1222 -155992.4704 298.8001 -190507.5926 -155890.5369 298.3198 -329.3806 -298.0390 562651.8711 -4.4443 -4.3969 PRESSURE: 2703000 179.337 -182.333 2.08541 -182.335 78.8484 180.664 2.08704 180.664 -88.088 GPRESSURE: 2703000 257.623 -148.241 40.3893 -212.01 113.707 148.177 1.28232 92.1983 -89.3433 PRESSAVG: 2703000 8.06618 10.3198 6.40513 10.3198 22.9991 0.321212 6.40516 0.321175 -10.5893 GPRESSAVG: 2703000 8.05855 10.6519 6.09496 10.2245 22.7891 -0.0236962 6.84005 0.601781 -10.2378 TIMING: 2703000 CPU: 7113.57, 0.00258916/step Wall: 7113.57, 0.00258916/step, 5.24809 hours remaining, 210.246094 MB of memory in use. ENERGY: 2703000 605.3567 1879.5872 1864.7930 104.7094 -213286.2013 18251.8261 0.0000 0.0000 34620.7587 -155959.1703 299.7146 -190579.9289 -155859.9930 298.4523 56.6992 93.9956 560561.3263 6.8253 6.8700 PRESSURE: 2704000 206.119 66.0022 -10.1747 66.0018 -157.045 -83.0751 -10.1744 -83.0759 -2.08082 GPRESSURE: 2704000 176.19 74.7194 -6.93184 102.831 -73.2914 -70.7322 -8.28704 11.687 37.6543 PRESSAVG: 2704000 -8.9619 34.0391 24.2679 34.0391 34.4644 5.79292 24.2679 5.79289 -19.2099 GPRESSAVG: 2704000 -8.63199 34.4604 24.3702 33.6028 34.4944 5.72934 23.7265 5.92919 -19.4959 TIMING: 2704000 CPU: 7116.16, 0.00258392/step Wall: 7116.16, 0.00258392/step, 5.23675 hours remaining, 210.246094 MB of memory in use. ENERGY: 2704000 638.7666 1896.0098 1852.8626 102.7765 -213053.4188 18334.3668 0.0000 0.0000 34568.8433 -155659.7933 299.2651 -190228.6366 -155555.5144 299.0799 15.6643 46.8510 563628.3303 2.0975 2.1222 LDB: ============= START OF LOAD BALANCING ============== 7120.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7120.3 LDB: =============== DONE WITH MIGRATION ================ 7120.3 LDB: ============= START OF LOAD BALANCING ============== 7120.56 LDB: Largest compute 5796 load 0.026709 is 22.2% of average load 0.120200 LDB: Average compute 0.001361 is 1.1% of average load 0.120200 LDB: TIME 7120.56 LOAD: AVG 0.1202 MAX 0.171242 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 7120.56 LOAD: AVG 0.1202 MAX 0.171242 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: TIME 7120.56 LOAD: AVG 0.1202 MAX 0.171242 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7120.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7120.57 PRESSURE: 2705000 230.114 120.267 63.3389 120.266 183.213 172.256 63.3386 172.256 -0.760515 GPRESSURE: 2705000 212.523 174.808 -20.3995 88.5001 260.87 95.4529 43.5116 239.973 41.6735 PRESSAVG: 2705000 5.29026 7.02941 -0.211839 7.02944 -11.4232 2.15061 -0.211871 2.15053 5.69223 GPRESSAVG: 2705000 5.00017 6.64688 -0.469483 7.4788 -11.2433 2.11359 0.1381 2.12171 5.87482 TIMING: 2705000 CPU: 7118.76, 0.00260596/step Wall: 7118.76, 0.00260596/step, 5.28069 hours remaining, 210.757812 MB of memory in use. ENERGY: 2705000 623.0802 1869.2874 1843.0170 104.0519 -213129.3631 18453.5939 0.0000 0.0000 34741.1454 -155495.1874 300.7568 -190236.3328 -155399.7585 300.0152 137.5221 171.6887 562529.3850 -0.1469 -0.1228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2705000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2705000 WRITING COORDINATES TO RESTART FILE AT STEP 2705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2706000 -215.247 79.5418 -96.9176 79.5409 -50.4025 24.487 -96.9172 24.4863 -206.398 GPRESSURE: 2706000 -124.693 47.7108 -95.1671 81.9559 -66.3707 109.842 -90.3639 13.0975 -191.257 PRESSAVG: 2706000 -23.2587 -31.1914 -19.0022 -31.1914 2.81271 15.0531 -19.0022 15.0531 26.0764 GPRESSAVG: 2706000 -23.3402 -30.652 -18.6929 -31.4295 2.63114 15.0361 -19.0441 14.8809 26.0709 TIMING: 2706000 CPU: 7121.42, 0.00265582/step Wall: 7121.42, 0.00265582/step, 5.38099 hours remaining, 210.957031 MB of memory in use. ENERGY: 2706000 643.4247 1893.7134 1868.4735 107.3296 -212379.0827 17872.6701 0.0000 0.0000 34508.2801 -155485.1912 298.7408 -189993.4713 -155391.8110 299.6922 -157.3493 -127.4402 562913.7719 1.8768 1.7873 PRESSURE: 2707000 63.6832 139.362 96.298 139.362 -280.284 48.3254 96.2967 48.3264 -80.3854 GPRESSURE: 2707000 98.2738 220.256 142.539 141.868 -219.978 24.7638 71.5001 120.07 -74.3266 PRESSAVG: 2707000 24.679 29.6009 11.8365 29.601 -21.8353 -5.23223 11.8365 -5.23222 5.62541 GPRESSAVG: 2707000 24.8559 29.5907 11.5747 29.6952 -21.8171 -5.35424 11.6728 -5.0618 5.22355 TIMING: 2707000 CPU: 7124.01, 0.00258559/step Wall: 7124.01, 0.00258559/step, 5.23798 hours remaining, 210.957031 MB of memory in use. ENERGY: 2707000 641.0356 1888.7627 1876.5353 115.6132 -212768.2918 17922.1112 0.0000 0.0000 34629.2587 -155694.9751 299.7882 -190324.2338 -155603.2586 299.4653 -98.9954 -65.3434 562403.2046 2.8230 2.7541 PRESSURE: 2708000 -79.3637 -21.8711 -239.048 -21.8703 66.7709 60.6601 -239.048 60.661 76.99 GPRESSURE: 2708000 -86.3006 38.8341 -168.842 -52.4645 115.634 78.6106 -242.119 60.1987 122.503 PRESSAVG: 2708000 28.2762 -6.65436 -12.0566 -6.65436 -8.73528 17.5717 -12.0567 17.5717 -0.766282 GPRESSAVG: 2708000 28.1343 -6.69832 -11.9658 -6.55012 -8.82164 17.2226 -11.9572 17.6556 -0.53736 TIMING: 2708000 CPU: 7126.6, 0.00259596/step Wall: 7126.6, 0.00259596/step, 5.25826 hours remaining, 210.957031 MB of memory in use. ENERGY: 2708000 651.5561 1883.2772 1868.3261 99.7830 -212570.4938 18132.8761 0.0000 0.0000 34318.9097 -155615.7656 297.1014 -189934.6753 -155531.5862 299.8291 21.4657 50.6122 563833.7581 6.2582 6.2585 LDB: ============= START OF LOAD BALANCING ============== 7130.74 LDB: ============== END OF LOAD BALANCING =============== 7130.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7130.74 LDB: ============= START OF LOAD BALANCING ============== 7131 LDB: Largest compute 5796 load 0.027200 is 22.6% of average load 0.120219 LDB: Average compute 0.001362 is 1.1% of average load 0.120219 LDB: TIME 7131.01 LOAD: AVG 0.120219 MAX 0.170477 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 7131.01 LOAD: AVG 0.120219 MAX 0.170477 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.621 MB LDB: TIME 7131.01 LOAD: AVG 0.120219 MAX 0.170477 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7131.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7131.01 PRESSURE: 2709000 1.54812 61.8711 -166.508 61.8706 229.304 54.4328 -166.509 54.4316 64.227 GPRESSURE: 2709000 68.5631 16.8258 -88.504 -2.51879 231.535 83.876 -162.237 87.7271 102.87 PRESSAVG: 2709000 29.7783 -8.25012 -5.28556 -8.25009 6.45394 -16.9167 -5.28562 -16.9167 -29.29 GPRESSAVG: 2709000 29.9694 -8.21766 -5.08981 -8.14948 6.17511 -16.3587 -5.20154 -17.5471 -29.3853 TIMING: 2709000 CPU: 7129.21, 0.00260778/step Wall: 7129.21, 0.00260778/step, 5.28147 hours remaining, 211.839844 MB of memory in use. ENERGY: 2709000 653.1802 1919.0500 1886.1915 105.2369 -212895.7837 18113.6625 0.0000 0.0000 34549.9600 -155668.5026 299.1017 -190218.4626 -155586.5590 299.9800 98.3596 134.3225 560663.9030 2.3141 2.2531 PRESSURE: 2710000 -112.529 -40.1142 -52.7539 -40.1146 -315.031 178.84 -52.7541 178.84 -97.339 GPRESSURE: 2710000 -50.4752 -29.643 -45.2347 30.7426 -309.459 198.822 -73.3038 136.066 -72.1274 PRESSAVG: 2710000 29.4442 9.92718 -8.27637 9.92719 -12.8295 13.5774 -8.27635 13.5774 -11.7775 GPRESSAVG: 2710000 29.6949 10.0392 -8.41056 9.32989 -12.5533 13.2584 -8.28107 13.7516 -12.0252 TIMING: 2710000 CPU: 7131.81, 0.00260023/step Wall: 7131.81, 0.00260023/step, 5.26546 hours remaining, 211.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710000 641.6739 1914.1967 1851.1547 107.3983 -212799.4324 17889.6636 0.0000 0.0000 34613.3680 -155781.9773 299.6506 -190395.3453 -155683.9039 299.1572 -174.9662 -144.0205 562906.9204 1.6124 1.7055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2710000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2710000 WRITING COORDINATES TO RESTART FILE AT STEP 2710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2711000 -151.85 -24.5319 -179.279 -24.5311 4.95092 -186.553 -179.278 -186.554 -66.8215 GPRESSURE: 2711000 -97.3711 -23.4221 -197.243 -7.45465 40.9313 -212.921 -174.142 -155.178 -63.8467 PRESSAVG: 2711000 -6.17169 15.0634 -4.48028 15.0634 0.683431 25.7338 -4.48033 25.7338 6.13961 GPRESSAVG: 2711000 -6.25537 14.6698 -5.06738 15.3068 0.769031 25.3304 -4.46391 26.0831 6.29836 TIMING: 2711000 CPU: 7134.5, 0.00269116/step Wall: 7134.5, 0.00269116/step, 5.44885 hours remaining, 212.035156 MB of memory in use. ENERGY: 2711000 680.1938 1940.0896 1870.8462 102.2465 -212753.4098 18034.0889 0.0000 0.0000 34578.4012 -155547.5436 299.3479 -190125.9448 -155446.7795 299.5031 -71.2401 -40.0955 562017.3100 0.2171 0.2707 PRESSURE: 2712000 303.82 -16.8663 -179.696 -16.8662 303.065 -9.71621 -179.696 -9.71757 289.239 GPRESSURE: 2712000 334.768 25.464 -157.513 17.0817 344.35 -51.9979 -165.789 1.51632 300.848 PRESSAVG: 2712000 -2.12191 -9.58914 -2.5082 -9.58915 -8.6633 4.89668 -2.50816 4.89667 15.6815 GPRESSAVG: 2712000 -2.07283 -9.31486 -2.12433 -9.80758 -8.91278 5.42587 -2.75548 4.17211 15.936 TIMING: 2712000 CPU: 7137.1, 0.00260273/step Wall: 7137.1, 0.00260273/step, 5.26908 hours remaining, 212.035156 MB of memory in use. ENERGY: 2712000 628.0464 1849.6596 1853.2563 112.6421 -213474.3558 18727.5621 0.0000 0.0000 34608.4982 -155694.6910 299.6084 -190303.1892 -155595.1672 299.5044 298.7079 326.6556 561886.8030 1.6321 1.6501 LDB: ============= START OF LOAD BALANCING ============== 7141.25 LDB: ============== END OF LOAD BALANCING =============== 7141.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7141.25 LDB: ============= START OF LOAD BALANCING ============== 7141.51 LDB: Largest compute 5796 load 0.027363 is 22.7% of average load 0.120280 LDB: Average compute 0.001360 is 1.1% of average load 0.120280 LDB: TIME 7141.51 LOAD: AVG 0.12028 MAX 0.170322 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.973 MB LDB: TIME 7141.51 LOAD: AVG 0.12028 MAX 0.170322 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: TIME 7141.51 LOAD: AVG 0.12028 MAX 0.170322 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7141.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7141.52 PRESSURE: 2713000 -217.319 -127.489 -117.077 -127.488 -288.538 -178.692 -117.077 -178.692 -335.133 GPRESSURE: 2713000 -172.95 -98.0283 -106.529 -104.618 -285.361 -187.388 -150.107 -157.501 -278.364 PRESSAVG: 2713000 12.7762 38.3694 12.8617 38.3694 29.584 -4.79183 12.8617 -4.79179 -45.0403 GPRESSAVG: 2713000 12.7132 38.311 12.7228 38.3738 29.688 -4.90115 13.1229 -4.36791 -44.8029 TIMING: 2713000 CPU: 7139.71, 0.00260876/step Wall: 7139.71, 0.00260876/step, 5.28057 hours remaining, 211.328125 MB of memory in use. ENERGY: 2713000 671.3934 1833.5322 1877.5423 112.4267 -212471.1015 17766.6882 0.0000 0.0000 34458.9150 -155750.6036 298.3135 -190209.5186 -155653.9591 298.9137 -280.3301 -245.5585 563209.7309 -0.8934 -0.8006 PRESSURE: 2714000 139.537 178.434 55.7518 178.435 144.589 -51.9311 55.7515 -51.9306 -90.9508 GPRESSURE: 2714000 199.509 168.867 -63.2568 120.87 122.634 -22.7991 93.4377 -3.05084 -46.7144 PRESSAVG: 2714000 -4.44368 7.68338 -7.95911 7.68344 8.45443 -48.3963 -7.95914 -48.3963 4.4264 GPRESSAVG: 2714000 -4.48236 7.43394 -7.78595 8.1015 8.56197 -48.2087 -7.97351 -49.0068 4.42393 TIMING: 2714000 CPU: 7142.3, 0.00259139/step Wall: 7142.3, 0.00259139/step, 5.24468 hours remaining, 211.585938 MB of memory in use. ENERGY: 2714000 634.9352 1869.6219 1877.2750 122.8152 -213093.6695 18214.6588 0.0000 0.0000 34380.1233 -155994.2400 297.6314 -190374.3634 -155906.0266 298.7709 64.3916 91.8095 561504.5582 2.8124 2.8345 PRESSURE: 2715000 -295.809 95.4126 -53.0841 95.4117 -4.40274 130.631 -53.084 130.631 -67.5859 GPRESSURE: 2715000 -273.259 73.2816 22.4286 49.8397 61.6954 188.321 -80.2915 130.978 -49.6676 PRESSAVG: 2715000 0.152473 26.1243 -30.7078 26.1243 -3.64518 -24.0435 -30.7078 -24.0435 7.52425 GPRESSAVG: 2715000 0.0703313 26.388 -30.6256 25.4999 -3.33806 -24.2785 -30.8067 -23.7003 7.28213 TIMING: 2715000 CPU: 7144.9, 0.00259801/step Wall: 7144.9, 0.00259801/step, 5.25736 hours remaining, 211.585938 MB of memory in use. ENERGY: 2715000 684.0058 1858.4926 1865.5081 96.1593 -213014.1071 18148.5892 0.0000 0.0000 34305.8138 -156055.5383 296.9881 -190361.3521 -155963.9836 298.7328 -122.5994 -87.0770 561600.3515 1.3438 1.3381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2715000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2715000 WRITING COORDINATES TO RESTART FILE AT STEP 2715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2716000 -212.714 195.885 -16.4758 195.884 223.771 4.21692 -16.4753 4.21592 9.75002 GPRESSURE: 2716000 -141.835 113.179 -53.836 188.917 222.716 90.6051 -29.4611 48.2802 41.6887 PRESSAVG: 2716000 -23.4363 18.056 11.417 18.056 5.0493 -22.7812 11.417 -22.7813 30.4315 GPRESSAVG: 2716000 -23.0427 18.0031 11.4809 18.3404 4.78297 -23.0908 11.2695 -22.3532 30.4836 TIMING: 2716000 CPU: 7147.5, 0.00259916/step Wall: 7147.5, 0.00259916/step, 5.25898 hours remaining, 211.585938 MB of memory in use. ENERGY: 2716000 660.9657 1878.7483 1893.5616 102.0418 -213248.1290 18249.4980 0.0000 0.0000 34493.8705 -155969.4431 298.6161 -190463.3136 -155871.0487 298.7703 6.9354 40.8565 561466.8892 4.0149 4.0746 LDB: ============= START OF LOAD BALANCING ============== 7151.64 LDB: ============== END OF LOAD BALANCING =============== 7151.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7151.64 LDB: ============= START OF LOAD BALANCING ============== 7151.9 LDB: Largest compute 5796 load 0.026230 is 21.8% of average load 0.120195 LDB: Average compute 0.001359 is 1.1% of average load 0.120195 LDB: TIME 7151.9 LOAD: AVG 0.120195 MAX 0.171666 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 7151.9 LOAD: AVG 0.120195 MAX 0.171666 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 7151.9 LOAD: AVG 0.120195 MAX 0.171666 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7151.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7151.91 PRESSURE: 2717000 68.1247 -7.57361 -35.5205 -7.57221 -3.06939 187.966 -35.5213 187.967 -74.9979 GPRESSURE: 2717000 129.59 -19.939 -95.4345 -68.4531 8.19076 149.812 -10.2855 160.375 -41.8287 PRESSAVG: 2717000 26.958 4.91082 23.7781 4.91076 -39.7156 -19.3742 23.778 -19.3742 15.5672 GPRESSAVG: 2717000 26.5901 4.48728 23.8323 5.16167 -39.5493 -19.3335 23.8718 -19.7203 15.6152 TIMING: 2717000 CPU: 7150.1, 0.0025988/step Wall: 7150.1, 0.0025988/step, 5.25751 hours remaining, 212.164062 MB of memory in use. ENERGY: 2717000 642.1970 1849.0851 1879.4787 99.2750 -212703.3881 18143.7790 0.0000 0.0000 34555.6795 -155533.8939 299.1512 -190089.5734 -155440.5402 299.4512 -3.3142 31.9839 561163.3315 0.9366 0.8853 PRESSURE: 2718000 -80.5598 -21.9401 -38.1141 -21.9403 78.1035 -7.60578 -38.1145 -7.60594 157.68 GPRESSURE: 2718000 -23.9106 -2.62879 -87.6491 -46.959 157.346 -28.3122 -30.3541 -67.9224 123.766 PRESSAVG: 2718000 5.8336 -47.278 -49.3439 -47.278 -1.14366 5.8706 -49.3438 5.87068 4.11412 GPRESSAVG: 2718000 5.96711 -46.7002 -49.4454 -47.4328 -1.14454 6.15554 -49.4559 5.90534 3.90744 TIMING: 2718000 CPU: 7152.69, 0.0025909/step Wall: 7152.69, 0.0025909/step, 5.24081 hours remaining, 212.367188 MB of memory in use. ENERGY: 2718000 665.1390 1871.4257 1889.6825 109.9262 -212605.4603 18129.0062 0.0000 0.0000 34699.8515 -155240.4292 300.3993 -189940.2807 -155148.6246 300.0591 51.7413 85.7338 562521.8963 2.9347 2.9100 PRESSURE: 2719000 296.415 242.337 -81.1333 242.338 374.506 -37.3837 -81.1333 -37.386 -29.6111 GPRESSURE: 2719000 383.007 287.973 -25.7964 187.887 387.251 -3.20597 -105.326 -32.6685 -29.1564 PRESSAVG: 2719000 -10.7755 -23.9032 -28.5159 -23.9032 -7.68309 17.6211 -28.5159 17.6211 12.6361 GPRESSAVG: 2719000 -10.5907 -24.1121 -28.3314 -24.0138 -7.66088 17.8145 -28.4902 18.0033 12.5987 TIMING: 2719000 CPU: 7155.28, 0.00259286/step Wall: 7155.28, 0.00259286/step, 5.24406 hours remaining, 212.367188 MB of memory in use. ENERGY: 2719000 653.8834 1912.6360 1830.0065 110.3779 -213072.9738 18403.7950 0.0000 0.0000 34637.9223 -155524.3528 299.8632 -190162.2751 -155433.6270 300.5646 213.7697 247.0338 561636.5816 -1.9408 -1.8843 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2720000 WRITING COORDINATES TO RESTART FILE AT STEP 2720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2720000 -36.5822 23.3549 -99.2579 23.3548 -181.033 -83.8773 -99.2586 -83.8769 25.6568 GPRESSURE: 2720000 7.25676 -14.4012 -145.145 -48.7378 -202.474 -101.599 -97.7357 -68.652 106.799 PRESSAVG: 2720000 0.489354 8.60234 -5.0252 8.60237 26.1362 -4.54179 -5.0252 -4.5418 -26.2194 GPRESSAVG: 2720000 0.281149 8.63294 -5.39338 8.78968 26.0076 -4.3912 -4.90319 -5.09616 -26.0718 TIMING: 2720000 CPU: 7161.03, 0.0057448/step Wall: 7161.03, 0.0057448/step, 11.6173 hours remaining, 212.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720000 645.0447 1870.3821 1884.4130 101.5633 -212383.5507 17933.6499 0.0000 0.0000 34535.6040 -155412.8936 298.9774 -189948.4976 -155325.9163 299.6345 -63.9862 -29.4730 562409.0342 0.1354 0.0723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2720000 LDB: ============= START OF LOAD BALANCING ============== 7165.45 LDB: ============== END OF LOAD BALANCING =============== 7165.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7165.45 LDB: ============= START OF LOAD BALANCING ============== 7165.71 LDB: Largest compute 5796 load 0.026463 is 22.0% of average load 0.120122 LDB: Average compute 0.001360 is 1.1% of average load 0.120122 LDB: TIME 7165.71 LOAD: AVG 0.120122 MAX 0.171126 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.906 MB LDB: TIME 7165.71 LOAD: AVG 0.120122 MAX 0.171126 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: TIME 7165.71 LOAD: AVG 0.120122 MAX 0.171126 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7165.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7165.72 PRESSURE: 2721000 -45.2573 -91.4819 -60.7904 -91.4819 -212.834 75.3542 -60.7903 75.3556 15.5298 GPRESSURE: 2721000 -40.0944 -80.1449 25.4677 -40.5867 -145.619 -2.37316 -47.0627 81.5505 36.7465 PRESSAVG: 2721000 49.3133 2.12771 -15.12 2.12772 -33.5057 25.5672 -15.12 25.5671 -0.91007 GPRESSAVG: 2721000 49.3312 2.7984 -15.0009 2.11499 -33.4325 25.2412 -15.3756 25.2916 -1.08926 TIMING: 2721000 CPU: 7163.9, 0.00287541/step Wall: 7163.9, 0.00287541/step, 5.81391 hours remaining, 211.453125 MB of memory in use. ENERGY: 2721000 653.9282 1841.6734 1875.5329 109.7640 -212491.3883 17937.9660 0.0000 0.0000 34615.0057 -155457.5184 299.6648 -190072.5240 -155362.8051 300.1698 -80.8539 -49.6555 561673.3327 4.9658 4.9365 PRESSURE: 2722000 182.905 -91.8736 -19.8862 -91.8743 -187.112 -98.2815 -19.8873 -98.2799 208.73 GPRESSURE: 2722000 192.524 -46.7669 -26.3551 -117.926 -184.397 -102.139 -57.2394 -33.7999 272.313 PRESSAVG: 2722000 -26.8445 -1.94758 -12.504 -1.94756 2.50407 -7.99925 -12.504 -7.99921 29.6207 GPRESSAVG: 2722000 -26.8986 -2.28872 -12.4434 -2.03858 2.54118 -8.3632 -12.1548 -7.42491 29.7242 TIMING: 2722000 CPU: 7166.49, 0.00258559/step Wall: 7166.49, 0.00258559/step, 5.22719 hours remaining, 211.453125 MB of memory in use. ENERGY: 2722000 626.0990 1842.4912 1860.3949 102.4307 -212831.9121 18193.1284 0.0000 0.0000 34655.0390 -155552.3289 300.0113 -190207.3679 -155452.5040 299.6833 68.1741 93.4800 561959.5072 1.7601 1.7889 PRESSURE: 2723000 -131.193 -83.3562 73.7608 -83.3547 -293.763 45.8838 73.7605 45.883 -188.733 GPRESSURE: 2723000 -135.949 -20.2226 7.17572 -91.3609 -225.336 93.9904 195.322 42.6935 -154.613 PRESSAVG: 2723000 9.20847 -15.4786 -5.79028 -15.4786 -38.481 -16.7447 -5.79031 -16.7446 37.4318 GPRESSAVG: 2723000 9.36508 -15.4515 -5.70171 -15.5699 -38.2282 -16.1497 -6.14819 -16.8773 37.2377 TIMING: 2723000 CPU: 7169.08, 0.00259025/step Wall: 7169.08, 0.00259025/step, 5.2359 hours remaining, 211.453125 MB of memory in use. ENERGY: 2723000 683.2244 1898.2084 1853.6010 108.4236 -212376.7577 17765.4030 0.0000 0.0000 34634.0819 -155433.8153 299.8299 -190067.8973 -155339.0514 300.0586 -204.5630 -171.9658 563183.0154 2.7197 2.7915 PRESSURE: 2724000 -5.89944 65.9866 -32.8166 65.9861 -76.1706 3.09649 -32.8166 3.0976 63.5057 GPRESSURE: 2724000 16.8752 11.0528 -37.2133 17.0408 -93.5825 -10.5292 11.964 42.2031 165.279 PRESSAVG: 2724000 17.7729 -11.824 18.3766 -11.8241 -35.7336 49.08 18.3766 49.08 12.6021 GPRESSAVG: 2724000 17.8729 -12.0862 18.3963 -11.9218 -35.9951 48.5612 18.0744 48.7233 12.7307 TIMING: 2724000 CPU: 7171.67, 0.00258939/step Wall: 7171.67, 0.00258939/step, 5.23345 hours remaining, 211.453125 MB of memory in use. ENERGY: 2724000 654.8125 1925.6626 1858.3785 112.7324 -212987.0135 18158.3811 0.0000 0.0000 34448.9242 -155828.1221 298.2270 -190277.0463 -155736.3706 299.1139 -6.1881 29.5241 561492.0116 -1.7862 -1.7972 LDB: ============= START OF LOAD BALANCING ============== 7175.81 LDB: ============== END OF LOAD BALANCING =============== 7175.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7175.81 LDB: ============= START OF LOAD BALANCING ============== 7176.07 LDB: Largest compute 5796 load 0.027882 is 23.2% of average load 0.120157 LDB: Average compute 0.001364 is 1.1% of average load 0.120157 LDB: TIME 7176.08 LOAD: AVG 0.120157 MAX 0.17338 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.383 MB LDB: TIME 7176.08 LOAD: AVG 0.120157 MAX 0.17338 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 7176.08 LOAD: AVG 0.120157 MAX 0.17338 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: ============== END OF LOAD BALANCING =============== 7176.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7176.08 PRESSURE: 2725000 -154.228 14.2962 0.817399 14.2939 -14.9296 -76.3807 0.818307 -76.3804 -157.148 GPRESSURE: 2725000 -95.675 5.79241 100.074 -11.276 -41.0784 -96.672 7.074 -95.5112 -93.9564 PRESSAVG: 2725000 -15.5924 2.1075 -8.40595 2.10748 23.7443 -14.879 -8.40597 -14.879 1.47663 GPRESSAVG: 2725000 -15.6551 2.41988 -8.10424 1.8237 23.8068 -14.8163 -8.26054 -14.9864 1.54681 TIMING: 2725000 CPU: 7174.27, 0.00260469/step Wall: 7174.27, 0.00260469/step, 5.26364 hours remaining, 211.382812 MB of memory in use. ENERGY: 2725000 622.2726 1870.9220 1879.8244 118.8053 -212643.5740 18001.7807 0.0000 0.0000 34723.2405 -155426.7286 300.6018 -190149.9691 -155331.9577 299.1974 -108.7686 -76.9033 562281.4417 3.2095 3.2329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2725000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2725000 WRITING COORDINATES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2726000 321.602 -7.1558 85.1342 -7.15579 -9.73974 -5.58795 85.134 -5.58769 -37.2918 GPRESSURE: 2726000 391.173 105.619 17.6588 -159.375 -5.11405 93.7364 54.281 -37.9061 -8.28744 PRESSAVG: 2726000 2.16641 -28.3343 11.5076 -28.3343 2.87705 11.3923 11.5077 11.3923 -22 GPRESSAVG: 2726000 1.84814 -28.7386 11.4236 -27.9493 3.08692 11.6612 11.595 11.3858 -21.9113 TIMING: 2726000 CPU: 7176.95, 0.00267544/step Wall: 7176.95, 0.00267544/step, 5.40588 hours remaining, 211.382812 MB of memory in use. ENERGY: 2726000 623.0283 1903.8179 1863.2147 110.9204 -213060.5489 18399.3519 0.0000 0.0000 34635.5567 -155524.6591 299.8427 -190160.2158 -155423.8537 299.8659 91.5234 125.9238 562097.8301 -5.6522 -5.6588 PRESSURE: 2727000 43.9966 51.4061 114.494 51.4054 86.3221 -184.626 114.494 -184.625 116.692 GPRESSURE: 2727000 41.8611 49.0063 131.686 98.753 136.21 -189.861 103.06 -155.759 161.985 PRESSAVG: 2727000 -14.9685 -11.5313 -26.9712 -11.5313 -42.9343 11.8931 -26.9712 11.8931 42.3756 GPRESSAVG: 2727000 -14.6653 -11.6245 -27.1179 -11.4963 -43.3871 11.7305 -26.9299 11.8785 42.2966 TIMING: 2727000 CPU: 7179.54, 0.00258761/step Wall: 7179.54, 0.00258761/step, 5.22768 hours remaining, 211.382812 MB of memory in use. ENERGY: 2727000 636.9328 1895.2589 1852.0184 107.8497 -213205.3555 18416.9434 0.0000 0.0000 34433.0076 -155863.3447 298.0892 -190296.3523 -155762.7889 299.2575 82.3368 113.3520 561489.2848 -5.1757 -5.2519 PRESSURE: 2728000 -316.261 -10.6488 132.575 -10.6485 -38.8297 -174.12 132.575 -174.12 -224.712 GPRESSURE: 2728000 -267.457 -39.1051 141.195 1.49903 -8.88964 -136.091 46.3019 -158.036 -208.394 PRESSAVG: 2728000 -3.26967 -23.6825 14.3542 -23.6826 -1.06402 -1.09845 14.3542 -1.09839 13.1003 GPRESSAVG: 2728000 -3.41153 -23.6411 14.1967 -23.6029 -1.14836 -0.738089 14.4319 -1.41439 13.0607 TIMING: 2728000 CPU: 7182.13, 0.00259143/step Wall: 7182.13, 0.00259143/step, 5.23469 hours remaining, 211.382812 MB of memory in use. ENERGY: 2728000 635.4187 1842.1432 1867.7305 114.9278 -213097.5132 18015.0206 0.0000 0.0000 34605.8106 -156016.4617 299.5852 -190622.2723 -155917.4037 298.4028 -193.2674 -161.5803 563016.7791 2.9222 2.8336 LDB: ============= START OF LOAD BALANCING ============== 7186.27 LDB: ============== END OF LOAD BALANCING =============== 7186.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7186.27 LDB: ============= START OF LOAD BALANCING ============== 7186.53 LDB: Largest compute 5796 load 0.026361 is 21.9% of average load 0.120336 LDB: Average compute 0.001361 is 1.1% of average load 0.120336 LDB: TIME 7186.53 LOAD: AVG 0.120336 MAX 0.173184 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.512 MB LDB: TIME 7186.53 LOAD: AVG 0.120336 MAX 0.173184 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: TIME 7186.53 LOAD: AVG 0.120336 MAX 0.173184 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7186.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7186.54 PRESSURE: 2729000 -102.332 32.1488 83.025 32.1479 -181.478 -18.172 83.0237 -18.1733 -168.346 GPRESSURE: 2729000 -61.5098 6.07454 162.197 -7.23734 -105.054 -34.0166 21.5412 56.2995 -177.231 PRESSAVG: 2729000 17.9919 -22.1237 -36.5055 -22.1236 25.9017 2.77701 -36.5055 2.77698 -30.2391 GPRESSAVG: 2729000 18.1781 -21.6206 -36.6287 -22.4278 26.1034 2.24332 -36.1153 3.50893 -30.6995 TIMING: 2729000 CPU: 7184.73, 0.00260039/step Wall: 7184.73, 0.00260039/step, 5.25206 hours remaining, 211.527344 MB of memory in use. ENERGY: 2729000 644.9844 1836.2441 1850.1833 111.0524 -212876.1145 18068.9880 0.0000 0.0000 34684.9732 -155679.6892 300.2705 -190364.6623 -155578.3939 298.5664 -150.7189 -114.5985 563398.2042 4.5515 4.5273 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2730000 WRITING COORDINATES TO RESTART FILE AT STEP 2730000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2730000 -326.392 -42.8163 -29.3831 -42.8153 -151.504 35.315 -29.3825 35.3124 -4.09107 GPRESSURE: 2730000 -283.142 38.3284 -42.9989 -49.2305 -89.2986 84.1103 -31.0809 17.7776 1.35149 PRESSAVG: 2730000 -5.85847 -21.0473 -9.78305 -21.0473 19.3521 4.49861 -9.78303 4.49859 -18.2798 GPRESSAVG: 2730000 -5.86803 -21.6043 -8.99229 -20.7857 19.4176 4.65735 -9.82952 4.47188 -18.2726 TIMING: 2730000 CPU: 7187.62, 0.00289628/step Wall: 7187.62, 0.00289628/step, 5.84887 hours remaining, 211.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730000 652.3714 1889.4924 1855.3653 96.8191 -212780.2850 18014.4216 0.0000 0.0000 34610.2834 -155661.5318 299.6239 -190271.8153 -155567.8018 299.0965 -160.6624 -123.6962 563596.6000 -1.5954 -1.5743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2730000 WRITING VELOCITIES TO RESTART FILE AT STEP 2730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2731000 -31.3326 156.894 -27.582 156.892 256.127 -116.242 -27.5821 -116.242 70.7311 GPRESSURE: 2731000 52.1529 171.063 -43.8831 143.672 282.296 -32.202 -17.0486 -154.571 52.5327 PRESSAVG: 2731000 14.0137 3.05171 24.122 3.05175 -31.7266 9.16843 24.122 9.1684 13.2346 GPRESSAVG: 2731000 13.7772 3.27356 23.6701 2.69358 -31.8949 9.32446 23.8737 8.96442 13.5784 TIMING: 2731000 CPU: 7190.24, 0.00261886/step Wall: 7190.24, 0.00261886/step, 5.28792 hours remaining, 211.722656 MB of memory in use. ENERGY: 2731000 629.7702 1881.6042 1870.2013 109.7084 -213298.7799 18451.5046 0.0000 0.0000 34474.1440 -155881.8471 298.4453 -190355.9911 -155783.4196 298.9133 98.5086 128.9939 560997.4842 -1.4928 -1.5131 PRESSURE: 2732000 -7.94195 -54.3005 25.4171 -54.3015 -42.7219 -39.8705 25.4165 -39.8697 -75.4915 GPRESSURE: 2732000 -5.95402 -52.5575 -4.50293 -12.3989 5.49719 -8.82745 153.108 -47.7855 -18.3228 PRESSAVG: 2732000 37.9601 36.4728 -4.40633 36.4728 -42.2611 -23.8735 -4.40629 -23.8735 21.5279 GPRESSAVG: 2732000 38.1733 36.3518 -4.57267 36.9256 -42.2786 -23.6359 -4.15248 -23.6053 21.3738 TIMING: 2732000 CPU: 7192.83, 0.00259054/step Wall: 7192.83, 0.00259054/step, 5.23002 hours remaining, 211.722656 MB of memory in use. ENERGY: 2732000 640.6633 1859.1027 1870.8341 98.5876 -213100.1409 18029.3851 0.0000 0.0000 34587.3413 -156014.2268 299.4253 -190601.5681 -155919.6440 298.6140 -42.0518 -6.2599 560510.6504 5.7423 5.7562 LDB: ============= START OF LOAD BALANCING ============== 7196.98 LDB: ============== END OF LOAD BALANCING =============== 7196.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7196.98 LDB: ============= START OF LOAD BALANCING ============== 7197.24 LDB: Largest compute 5796 load 0.026985 is 22.4% of average load 0.120257 LDB: Average compute 0.001362 is 1.1% of average load 0.120257 LDB: TIME 7197.24 LOAD: AVG 0.120257 MAX 0.173778 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 7197.24 LOAD: AVG 0.120257 MAX 0.173778 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: TIME 7197.24 LOAD: AVG 0.120257 MAX 0.173778 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7197.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7197.25 PRESSURE: 2733000 -49.9219 -110.823 18.2554 -110.822 -122.401 -27.6327 18.2564 -27.6332 -158.814 GPRESSURE: 2733000 21.4055 -85.4726 44.4144 -170.983 -130.977 67.465 -53.8867 -93.1178 -134.405 PRESSAVG: 2733000 -21.5596 25.036 32.5832 25.036 20.1216 -10.2199 32.5832 -10.22 2.98152 GPRESSAVG: 2733000 -21.7894 24.8361 32.3623 24.7216 20.3692 -10.3724 32.5842 -10.1159 3.06945 TIMING: 2733000 CPU: 7195.45, 0.00261554/step Wall: 7195.45, 0.00261554/step, 5.27976 hours remaining, 211.835938 MB of memory in use. ENERGY: 2733000 641.3913 1878.6648 1847.4615 113.3220 -212946.9342 17942.8509 0.0000 0.0000 34490.6803 -156032.5633 298.5885 -190523.2436 -155939.6164 298.5570 -110.3790 -81.3255 561795.6514 0.5145 0.5497 PRESSURE: 2734000 -271.718 17.196 -90.573 17.1951 -140.294 -78.0687 -90.5732 -78.0683 -179.109 GPRESSURE: 2734000 -247.787 23.5697 -86.8313 75.5224 -119.115 -87.8725 -138.622 -70.6667 -127.985 PRESSAVG: 2734000 -17.4881 7.21191 4.73497 7.2119 -0.18753 31.695 4.73494 31.695 6.98323 GPRESSAVG: 2734000 -17.4632 7.01798 5.19556 7.34035 -0.124109 31.7543 4.02073 31.4289 6.69097 TIMING: 2734000 CPU: 7198.05, 0.00259663/step Wall: 7198.05, 0.00259663/step, 5.24087 hours remaining, 212.039062 MB of memory in use. ENERGY: 2734000 645.8586 1822.7801 1866.4205 100.5759 -213067.3873 18028.1876 0.0000 0.0000 34478.0779 -156125.4867 298.4794 -190603.5647 -156036.1018 298.1793 -197.0407 -164.9626 562352.9523 -3.5641 -3.6321 PRESSURE: 2735000 140.225 -54.3645 89.2229 -54.365 -23.8991 126.149 89.2238 126.149 -31.8798 GPRESSURE: 2735000 186.198 -60.9939 93.7515 -3.29231 18.5286 125.608 64.8229 133.256 -27.8817 PRESSAVG: 2735000 -8.93498 18.0687 -6.21343 18.0687 10.6031 29.6566 -6.21334 29.6567 -1.97176 GPRESSAVG: 2735000 -8.91693 18.6123 -6.38162 18.2116 10.4001 29.4059 -5.95257 30.1853 -1.75571 TIMING: 2735000 CPU: 7200.64, 0.00259756/step Wall: 7200.64, 0.00259756/step, 5.24203 hours remaining, 212.039062 MB of memory in use. ENERGY: 2735000 615.5306 1853.5990 1861.9182 93.8774 -212427.8859 18093.3190 0.0000 0.0000 34438.6264 -155471.0153 298.1378 -189909.6417 -155376.7567 299.1321 28.1488 58.9482 561889.7612 -0.1012 -0.0908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2735000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2735000 WRITING COORDINATES TO RESTART FILE AT STEP 2735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2736000 -131.649 18.4016 -143.32 18.4007 -111.682 -4.01361 -143.319 -4.01465 72.9778 GPRESSURE: 2736000 -90.6143 32.2629 -110.094 34.7832 -70.1135 -17.1244 -139.087 -36.4372 88.2586 PRESSAVG: 2736000 0.931851 -2.68408 3.33296 -2.68406 -24.8721 -7.2169 3.33303 -7.21687 26.4038 GPRESSAVG: 2736000 0.859948 -2.87271 3.86024 -2.68943 -24.8187 -6.99841 3.16853 -7.07537 26.2812 TIMING: 2736000 CPU: 7203.25, 0.00260943/step Wall: 7203.25, 0.00260943/step, 5.26524 hours remaining, 212.039062 MB of memory in use. ENERGY: 2736000 613.5267 1879.9527 1854.4264 108.1461 -212963.2465 18152.8687 0.0000 0.0000 34656.7936 -155697.5323 300.0265 -190354.3259 -155599.4089 299.2599 -56.7841 -24.1564 563098.4253 0.8212 0.7741 LDB: ============= START OF LOAD BALANCING ============== 7207.39 LDB: ============== END OF LOAD BALANCING =============== 7207.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7207.4 LDB: ============= START OF LOAD BALANCING ============== 7207.66 LDB: Largest compute 5796 load 0.027008 is 22.5% of average load 0.120173 LDB: Average compute 0.001362 is 1.1% of average load 0.120173 LDB: TIME 7207.66 LOAD: AVG 0.120173 MAX 0.170519 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 7207.66 LOAD: AVG 0.120173 MAX 0.170519 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 7207.66 LOAD: AVG 0.120173 MAX 0.170519 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7207.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7207.67 PRESSURE: 2737000 12.4111 58.3355 42.3207 58.3343 3.60143 -96.0536 42.3218 -96.0541 -151.077 GPRESSURE: 2737000 30.4551 6.12487 55.2849 40.8345 65.2597 -68.6023 -9.65502 -174.159 -129.633 PRESSAVG: 2737000 10.666 22.7501 -41.3063 22.7501 -11.5426 -25.0355 -41.3063 -25.0355 5.73197 GPRESSAVG: 2737000 10.9155 22.484 -41.4376 22.836 -11.9876 -24.9578 -41.1362 -25.0804 5.88505 TIMING: 2737000 CPU: 7205.86, 0.0026047/step Wall: 7205.86, 0.0026047/step, 5.25498 hours remaining, 211.253906 MB of memory in use. ENERGY: 2737000 631.9871 1876.5534 1838.7511 105.4443 -212473.3806 17794.7411 0.0000 0.0000 34459.0614 -155766.8422 298.3147 -190225.9036 -155679.2699 298.6096 -45.0217 -11.3061 562274.6434 1.6185 1.6043 PRESSURE: 2738000 -51.4431 -19.308 116.591 -19.3091 -272.473 -106.372 116.591 -106.372 -53.1724 GPRESSURE: 2738000 -22.382 -60.7861 64.4469 -33.3998 -189.836 -150.428 56.389 -145.732 -81.961 PRESSAVG: 2738000 9.07685 8.01041 8.12393 8.01042 -8.18778 8.3954 8.12394 8.39539 5.49516 GPRESSAVG: 2738000 9.10978 8.22511 7.68708 7.59943 -7.70796 8.23506 8.21761 8.53578 5.07901 TIMING: 2738000 CPU: 7208.45, 0.00259621/step Wall: 7208.45, 0.00259621/step, 5.23714 hours remaining, 211.453125 MB of memory in use. ENERGY: 2738000 641.5178 1871.2897 1863.3252 102.0063 -212928.3611 18082.0632 0.0000 0.0000 34653.6822 -155714.4768 299.9996 -190368.1589 -155615.3194 299.3052 -125.6963 -98.0595 563202.6819 2.1281 2.1603 PRESSURE: 2739000 -82.5781 117.125 20.4499 117.125 -80.3108 -109.329 20.4487 -109.329 29.4653 GPRESSURE: 2739000 -44.5618 117.452 -12.4735 115.272 -57.2889 -41.5867 53.0694 -134.121 65.1349 PRESSAVG: 2739000 37.0722 -5.47204 -4.94091 -5.47202 -4.92143 1.21472 -4.94093 1.21468 -15.8585 GPRESSAVG: 2739000 36.9971 -4.90773 -4.77692 -5.4198 -4.94673 1.36321 -4.92132 0.981205 -15.7846 TIMING: 2739000 CPU: 7211.05, 0.00259224/step Wall: 7211.05, 0.00259224/step, 5.22841 hours remaining, 211.453125 MB of memory in use. ENERGY: 2739000 642.4235 1886.4324 1862.4447 100.0224 -212560.7742 18111.2027 0.0000 0.0000 34481.1218 -155477.1267 298.5057 -189958.2485 -155384.6633 299.3906 -44.4745 -12.2386 562056.8160 5.4308 5.4220 PRESSURE: 2740000 111.06 10.075 19.8547 10.0755 127.935 -5.90962 19.8537 -5.91131 144.787 GPRESSURE: 2740000 114.78 -34.6497 -16.1274 -6.56467 185.338 -112.037 81.2439 87.223 173.256 PRESSAVG: 2740000 -21.6743 8.56634 -9.59796 8.56634 -25.6858 -4.45929 -9.59796 -4.45928 28.7115 GPRESSAVG: 2740000 -21.7062 8.3137 -9.60807 8.70643 -25.9311 -4.72898 -9.47258 -4.78597 29.0198 TIMING: 2740000 CPU: 7213.64, 0.00259683/step Wall: 7213.64, 0.00259683/step, 5.23693 hours remaining, 211.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740000 636.8625 1869.2834 1872.5447 110.1853 -213057.1991 18401.1461 0.0000 0.0000 34575.2901 -155591.8870 299.3209 -190167.1771 -155492.5007 299.4306 127.9275 157.7915 561009.2693 -6.2162 -6.2059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2740000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2740000 WRITING COORDINATES TO RESTART FILE AT STEP 2740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7217.93 LDB: ============== END OF LOAD BALANCING =============== 7217.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7217.93 LDB: ============= START OF LOAD BALANCING ============== 7218.19 LDB: Largest compute 5796 load 0.026650 is 22.2% of average load 0.120242 LDB: Average compute 0.001358 is 1.1% of average load 0.120242 LDB: TIME 7218.19 LOAD: AVG 0.120242 MAX 0.170756 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 7218.19 LOAD: AVG 0.120242 MAX 0.170756 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 7218.19 LOAD: AVG 0.120242 MAX 0.170756 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7218.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7218.2 PRESSURE: 2741000 154.657 -16.4757 -23.5864 -16.4762 -75.6877 77.0646 -23.5861 77.066 -334.858 GPRESSURE: 2741000 157.789 -36.7574 35.4316 -42.5128 28.5543 86.9591 -53.2699 67.9622 -343.851 PRESSAVG: 2741000 21.067 -3.40768 9.98714 -3.40765 29.292 -34.2904 9.98715 -34.2904 -39.7153 GPRESSAVG: 2741000 20.9028 -3.01423 9.96028 -3.63804 29.2183 -33.7095 9.35808 -34.4934 -39.6077 TIMING: 2741000 CPU: 7216.39, 0.00275041/step Wall: 7216.39, 0.00275041/step, 5.54589 hours remaining, 212.355469 MB of memory in use. ENERGY: 2741000 646.7411 1894.9870 1857.0993 102.4364 -213171.0605 18126.5773 0.0000 0.0000 34409.6760 -156133.5434 297.8872 -190543.2194 -156035.2327 298.3273 -85.2964 -52.5025 561219.0207 3.5479 3.5045 PRESSURE: 2742000 48.1889 -8.94736 37.2689 -8.947 129.472 -46.9087 37.2682 -46.9073 -191.78 GPRESSURE: 2742000 95.1192 3.22969 10.5432 144.537 137.761 -16.5694 13.7321 -3.19522 -157.699 PRESSAVG: 2742000 -12.7762 -25.4419 1.48412 -25.4419 27.2592 3.77659 1.4841 3.77655 -15.758 GPRESSAVG: 2742000 -12.7011 -26.1905 1.87796 -25.3526 26.9968 3.40774 1.39948 4.26271 -15.7065 TIMING: 2742000 CPU: 7218.98, 0.00258511/step Wall: 7218.98, 0.00258511/step, 5.21187 hours remaining, 212.425781 MB of memory in use. ENERGY: 2742000 629.0261 1862.5790 1858.4129 108.3737 -213470.8954 18301.2300 0.0000 0.0000 34512.2188 -156199.0548 298.7749 -190711.2736 -156104.5706 297.9447 -4.7065 25.0605 561922.7104 -0.4250 -0.4703 PRESSURE: 2743000 -191.201 -260.718 70.3286 -260.719 -31.0402 -195.704 70.3291 -195.703 20.8223 GPRESSURE: 2743000 -167.533 -225.507 58.3287 -260.273 -0.317654 -119.989 35.0028 -219.017 63.5332 PRESSAVG: 2743000 16.174 -2.63892 21.2917 -2.63893 -8.43714 -5.18514 21.2917 -5.18511 0.458986 GPRESSAVG: 2743000 16.1439 -2.38422 20.8382 -2.66217 -8.41271 -5.06605 21.4159 -5.67553 0.408373 TIMING: 2743000 CPU: 7221.57, 0.00259043/step Wall: 7221.57, 0.00259043/step, 5.22188 hours remaining, 212.425781 MB of memory in use. ENERGY: 2743000 658.9772 1906.5308 1846.3451 109.5374 -213086.2201 18141.2577 0.0000 0.0000 34348.1459 -156075.4260 297.3545 -190423.5719 -155978.6758 297.4517 -67.1395 -34.7723 563633.9370 2.7320 2.7132 PRESSURE: 2744000 1.36812 119.661 58.984 119.661 -121.835 -2.63298 58.9851 -2.63377 256.926 GPRESSURE: 2744000 13.616 152.17 61.1602 88.3549 -75.5187 9.85961 58.4091 -7.6891 292.507 PRESSAVG: 2744000 -14.3057 -12.354 17.7214 -12.354 1.8942 -9.16891 17.7214 -9.16893 25.2813 GPRESSAVG: 2744000 -14.1947 -12.1698 18.1428 -12.1285 1.95443 -9.72937 17.7816 -8.71985 24.8418 TIMING: 2744000 CPU: 7224.15, 0.00258106/step Wall: 7224.15, 0.00258106/step, 5.20228 hours remaining, 212.425781 MB of memory in use. ENERGY: 2744000 623.2116 1900.8724 1866.5072 90.6664 -212784.8095 18063.6165 0.0000 0.0000 34226.2049 -156013.7306 296.2989 -190239.9355 -155914.3228 298.3355 45.4864 76.8681 559807.8811 4.2899 4.2005 LDB: ============= START OF LOAD BALANCING ============== 7228.29 LDB: ============== END OF LOAD BALANCING =============== 7228.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7228.29 LDB: ============= START OF LOAD BALANCING ============== 7228.55 LDB: Largest compute 5796 load 0.024065 is 20.0% of average load 0.120294 LDB: Average compute 0.001366 is 1.1% of average load 0.120294 LDB: TIME 7228.56 LOAD: AVG 0.120294 MAX 0.171787 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 7228.56 LOAD: AVG 0.120294 MAX 0.171787 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 7228.56 LOAD: AVG 0.120294 MAX 0.171787 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 7228.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7228.56 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2745000 WRITING COORDINATES TO RESTART FILE AT STEP 2745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2745000 504.383 31.6607 93.9322 31.661 188.592 -70.093 93.9321 -70.0931 -143.954 GPRESSURE: 2745000 463.345 -112.614 81.9762 39.8458 248.266 -13.9459 61.0478 -172.855 -46.7428 PRESSAVG: 2745000 13.4882 4.14709 -3.63769 4.1471 -0.0784099 10.7536 -3.63771 10.7536 -1.11304 GPRESSAVG: 2745000 13.3172 3.88881 -3.59548 4.18551 -0.160288 11.2615 -3.74035 10.6844 -0.63496 TIMING: 2745000 CPU: 7229.33, 0.00518452/step Wall: 7229.33, 0.00518452/step, 10.4482 hours remaining, 211.968750 MB of memory in use. ENERGY: 2745000 627.1996 1856.0803 1862.6179 103.1834 -213410.2659 18603.3267 0.0000 0.0000 34494.8537 -155863.0043 298.6246 -190357.8580 -155765.4604 298.5276 183.0073 221.6227 561871.5158 4.0989 4.1740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2745000 PRESSURE: 2746000 33.4009 -42.971 -8.82477 -42.9706 -42.5507 54.966 -8.82521 54.9656 43.7975 GPRESSURE: 2746000 53.8483 -20.2027 -78.3074 -20.1637 6.74167 79.1957 1.74847 115.011 65.9607 PRESSAVG: 2746000 -30.4759 11.7647 -13.1675 11.7648 -6.26948 -20.0791 -13.1675 -20.0791 50.2644 GPRESSAVG: 2746000 -30.3674 12.2138 -13.3681 12.1498 -6.16618 -19.992 -13.248 -20.1611 50.3197 TIMING: 2746000 CPU: 7232.21, 0.00287273/step Wall: 7232.21, 0.00287273/step, 5.78855 hours remaining, 211.968750 MB of memory in use. ENERGY: 2746000 647.7915 1916.3408 1858.3711 98.6272 -212940.0522 18158.8166 0.0000 0.0000 34607.8738 -155652.2312 299.6030 -190260.1049 -155560.4177 299.2982 11.5492 42.1836 559522.7725 4.5063 4.5954 PRESSURE: 2747000 -170.61 17.3351 -49.4008 17.3359 -39.4186 -82.3993 -49.4009 -82.3994 18.4111 GPRESSURE: 2747000 -127.949 58.5365 6.89344 -34.3936 -12.7596 -111.136 21.2252 -86.5691 49.9878 PRESSAVG: 2747000 -10.505 -4.14251 9.3898 -4.1425 -20.5243 5.16834 9.38981 5.16834 34.1218 GPRESSAVG: 2747000 -10.4466 -4.3464 9.5695 -4.65392 -20.4808 4.86861 9.46843 5.25494 34.1485 TIMING: 2747000 CPU: 7234.79, 0.00258363/step Wall: 7234.79, 0.00258363/step, 5.2053 hours remaining, 211.968750 MB of memory in use. ENERGY: 2747000 636.2710 1904.1077 1863.4329 105.5295 -212686.7196 17994.4413 0.0000 0.0000 34589.8371 -155593.1001 299.4469 -190182.9372 -155497.0075 299.7035 -63.8726 -30.2404 562508.6549 1.0308 1.0737 PRESSURE: 2748000 -48.3331 99.2421 -25.4509 99.2419 -233.157 10.0703 -25.4509 10.0689 92.8805 GPRESSURE: 2748000 -11.1301 47.3354 -102.138 115.167 -184.732 20.7467 15.5196 -16.6783 99.8926 PRESSAVG: 2748000 30.9514 -13.4687 -4.41595 -13.4687 -6.47858 -30.936 -4.41598 -30.936 -9.12623 GPRESSAVG: 2748000 30.8621 -12.9636 -4.48999 -13.3289 -6.46302 -30.9608 -4.1456 -30.8599 -9.13943 TIMING: 2748000 CPU: 7237.38, 0.00259051/step Wall: 7237.38, 0.00259051/step, 5.21843 hours remaining, 211.968750 MB of memory in use. ENERGY: 2748000 627.3990 1936.5187 1852.3561 98.7794 -212593.5700 17752.4589 0.0000 0.0000 34670.3835 -155655.6744 300.1442 -190326.0579 -155554.7203 299.6967 -62.8699 -31.9900 560475.9935 5.1155 5.0865 LDB: ============= START OF LOAD BALANCING ============== 7241.52 LDB: ============== END OF LOAD BALANCING =============== 7241.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7241.53 LDB: ============= START OF LOAD BALANCING ============== 7241.79 LDB: Largest compute 5796 load 0.025849 is 21.5% of average load 0.120194 LDB: Average compute 0.001364 is 1.1% of average load 0.120194 LDB: TIME 7241.79 LOAD: AVG 0.120194 MAX 0.170426 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 7241.79 LOAD: AVG 0.120194 MAX 0.170426 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: TIME 7241.79 LOAD: AVG 0.120194 MAX 0.170426 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: ============== END OF LOAD BALANCING =============== 7241.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7241.8 PRESSURE: 2749000 187.245 25.6288 156.249 25.6283 -34.7537 -23.8358 156.249 -23.8355 152.138 GPRESSURE: 2749000 237.6 2.56354 311.456 20.2191 -30.8949 22.3561 63.5792 -99.8288 199.569 PRESSAVG: 2749000 2.73442 -6.00458 -15.098 -6.00456 -18.5986 -8.64021 -15.098 -8.64021 14.2423 GPRESSAVG: 2749000 2.66501 -5.995 -15.0497 -5.76422 -18.608 -8.25646 -15.0755 -8.3773 14.5103 TIMING: 2749000 CPU: 7239.99, 0.00260901/step Wall: 7239.99, 0.00260901/step, 5.25498 hours remaining, 210.742188 MB of memory in use. ENERGY: 2749000 641.4122 1908.2720 1844.8627 108.5971 -212910.9840 18084.4965 0.0000 0.0000 34328.1835 -155995.1601 297.1817 -190323.3437 -155900.7547 299.4243 101.5432 135.4247 560222.5464 -0.5406 -0.4776 PRESSURE: 2750000 121.678 75.884 76.9752 75.8852 -58.4932 113.223 76.9736 113.224 -15.7865 GPRESSURE: 2750000 168.412 17.7942 8.36538 122.555 -27.481 153.733 33.4521 69.2074 14.9533 PRESSAVG: 2750000 9.14092 17.4095 16.1083 17.4094 -0.513402 -5.23448 16.1083 -5.23445 9.2627 GPRESSAVG: 2750000 9.18993 17.2923 16.0127 17.3637 -0.536257 -5.60374 16.0859 -5.27201 9.24318 TIMING: 2750000 CPU: 7242.58, 0.00259406/step Wall: 7242.58, 0.00259406/step, 5.22414 hours remaining, 211.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2750000 622.8615 1862.8568 1839.1890 99.8259 -213212.4351 18411.0719 0.0000 0.0000 34762.8456 -155613.7844 300.9446 -190376.6301 -155517.2203 299.1509 15.7994 51.9615 561431.4840 5.9634 5.9656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2750000 WRITING COORDINATES TO RESTART FILE AT STEP 2750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2751000 -134.125 53.1657 -87.7267 53.1641 -54.9896 41.6967 -87.7277 41.6948 98.7662 GPRESSURE: 2751000 -113.832 118.447 5.23768 -95.152 0.979224 86.2668 -102.045 -19.452 129.42 PRESSAVG: 2751000 -33.4678 0.445908 -0.576615 0.445916 7.07485 25.8241 -0.576611 25.8241 5.22706 GPRESSAVG: 2751000 -33.2982 0.632452 -0.210284 0.160851 7.11968 26.2315 -0.541303 25.8977 5.02192 TIMING: 2751000 CPU: 7245.18, 0.00260042/step Wall: 7245.18, 0.00260042/step, 5.23624 hours remaining, 211.000000 MB of memory in use. ENERGY: 2751000 653.7463 1880.6183 1827.6427 104.6288 -212961.1402 18053.0098 0.0000 0.0000 34929.0372 -155512.4571 302.3834 -190441.4943 -155423.8386 299.8739 -30.1162 5.5224 561132.8522 -7.0553 -7.0522 PRESSURE: 2752000 -77.5796 -73.559 -27.7555 -73.5589 20.7199 51.458 -27.7559 51.4569 90.0842 GPRESSURE: 2752000 -60.0365 -137.869 -31.7215 -18.2793 38.4959 136.035 3.02459 63.7649 132.038 PRESSAVG: 2752000 14.0401 35.4236 -20.7607 35.4235 -5.90903 5.03359 -20.7608 5.03363 -4.65942 GPRESSAVG: 2752000 13.9367 35.0489 -20.9205 35.4544 -5.78494 5.25912 -20.5039 4.86383 -4.54566 TIMING: 2752000 CPU: 7247.78, 0.00259696/step Wall: 7247.78, 0.00259696/step, 5.22854 hours remaining, 211.000000 MB of memory in use. ENERGY: 2752000 642.0014 1944.6544 1847.6644 108.2953 -213074.0643 18234.2716 0.0000 0.0000 34651.2746 -155645.9025 299.9787 -190297.1771 -155552.2279 299.6458 11.0748 36.8326 562587.7320 1.1572 1.2020 LDB: ============= START OF LOAD BALANCING ============== 7251.92 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7251.92 LDB: =============== DONE WITH MIGRATION ================ 7251.93 LDB: ============= START OF LOAD BALANCING ============== 7252.19 LDB: Largest compute 5796 load 0.026256 is 21.8% of average load 0.120312 LDB: Average compute 0.001366 is 1.1% of average load 0.120312 LDB: TIME 7252.19 LOAD: AVG 0.120312 MAX 0.169574 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.309 MB LDB: TIME 7252.19 LOAD: AVG 0.120312 MAX 0.169574 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: TIME 7252.19 LOAD: AVG 0.120312 MAX 0.169574 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7252.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7252.2 PRESSURE: 2753000 11.5107 -101.546 -64.517 -101.547 86.5986 30.6087 -64.516 30.6074 -69.0878 GPRESSURE: 2753000 0.85774 -67.972 -69.7314 -33.5242 158.946 76.7113 -72.3879 0.891814 -44.3509 PRESSAVG: 2753000 33.8065 8.56226 -7.45545 8.56226 -8.54139 -1.69019 -7.4554 -1.69021 -16.6421 GPRESSAVG: 2753000 33.9247 9.04247 -7.42907 8.26716 -8.66094 -1.80931 -7.37948 -1.91965 -16.5314 TIMING: 2753000 CPU: 7250.39, 0.00260712/step Wall: 7250.39, 0.00260712/step, 5.24829 hours remaining, 211.257812 MB of memory in use. ENERGY: 2753000 626.2534 1907.3018 1832.2601 116.2916 -213263.8004 18407.8448 0.0000 0.0000 34294.0250 -156079.8238 296.8860 -190373.8488 -155985.4712 298.4954 9.6738 38.4842 562348.1214 2.8743 2.9108 PRESSURE: 2754000 -76.2386 36.9789 -136.571 36.9788 -160.871 8.77595 -136.573 8.77543 -129.973 GPRESSURE: 2754000 -35.0283 6.84432 -118.171 106.659 -98.7787 47.1339 -86.5891 49.8597 -139.371 PRESSAVG: 2754000 13.3178 -10.5247 6.286 -10.5246 -36.5788 -8.38722 6.28598 -8.38722 10.5421 GPRESSAVG: 2754000 13.5067 -10.5736 6.57365 -10.4874 -36.5088 -8.43837 6.21504 -7.78873 10.4095 TIMING: 2754000 CPU: 7252.98, 0.00259276/step Wall: 7252.98, 0.00259276/step, 5.21864 hours remaining, 211.257812 MB of memory in use. ENERGY: 2754000 647.4709 1902.5230 1848.1171 98.4991 -213140.1658 18200.5836 0.0000 0.0000 34566.8853 -155876.0867 299.2482 -190442.9720 -155782.7258 298.0682 -122.3611 -91.0593 562615.8104 -4.2396 -4.1975 PRESSURE: 2755000 161.517 133.785 -65.7854 133.785 206.675 101.006 -65.7866 101.008 138.946 GPRESSURE: 2755000 169.168 128.211 -182.353 84.8395 266.732 104.904 27.2772 158.178 159.28 PRESSAVG: 2755000 -3.09328 -7.34785 -24.7534 -7.34786 -3.39779 -12.796 -24.7533 -12.796 17.3811 GPRESSAVG: 2755000 -3.3824 -7.4894 -24.9408 -7.28582 -3.30917 -13.1134 -24.6574 -12.6959 17.552 TIMING: 2755000 CPU: 7255.57, 0.00258671/step Wall: 7255.57, 0.00258671/step, 5.20575 hours remaining, 211.257812 MB of memory in use. ENERGY: 2755000 633.5870 1934.4366 1840.3375 107.0206 -213703.7771 18385.6647 0.0000 0.0000 34485.1751 -156317.5556 298.5408 -190802.7307 -156218.6171 298.0190 169.0460 198.3931 560721.6871 3.6300 3.6202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2755000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2755000 WRITING COORDINATES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2756000 -26.7076 78.8073 -28.8241 78.8063 -137.656 -53.3753 -28.8241 -53.3755 -245.228 GPRESSURE: 2756000 -26.5071 14.9802 31.6098 70.2053 -66.668 73.649 -77.5815 -98.397 -218.131 PRESSAVG: 2756000 -56.6824 -3.63223 -3.89589 -3.63221 25.3595 -42.3777 -3.89587 -42.3777 15.1085 GPRESSAVG: 2756000 -56.5285 -3.83297 -3.99842 -3.6148 25.2032 -42.1538 -3.75995 -42.6659 15.1361 TIMING: 2756000 CPU: 7258.22, 0.00265362/step Wall: 7258.22, 0.00265362/step, 5.33968 hours remaining, 211.257812 MB of memory in use. ENERGY: 2756000 625.5177 1931.7671 1850.5717 105.8728 -213274.8192 18296.7040 0.0000 0.0000 34269.1159 -156195.2700 296.6704 -190464.3859 -156094.0191 297.7842 -136.5303 -103.7686 563325.9233 -5.4048 -5.3964 LDB: ============= START OF LOAD BALANCING ============== 7262.36 LDB: ============== END OF LOAD BALANCING =============== 7262.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7262.36 LDB: ============= START OF LOAD BALANCING ============== 7262.62 LDB: Largest compute 5796 load 0.025520 is 21.2% of average load 0.120242 LDB: Average compute 0.001364 is 1.1% of average load 0.120242 LDB: TIME 7262.63 LOAD: AVG 0.120242 MAX 0.167858 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 7262.63 LOAD: AVG 0.120242 MAX 0.167858 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: TIME 7262.63 LOAD: AVG 0.120242 MAX 0.167858 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: ============== END OF LOAD BALANCING =============== 7262.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7262.63 PRESSURE: 2757000 -33.0423 70.6048 108.668 70.6056 -325.354 -163.859 108.667 -163.86 -208.144 GPRESSURE: 2757000 -26.8491 27.9106 141.699 4.33613 -312.98 -61.3739 108.243 -178.004 -126.762 PRESSAVG: 2757000 0.207168 19.9016 13.0773 19.9016 -18.8908 25.4178 13.0774 25.4178 18.4695 GPRESSAVG: 2757000 0.206072 19.9802 13.0028 19.4764 -18.8312 25.7741 12.5187 25.4076 18.415 TIMING: 2757000 CPU: 7260.82, 0.00259732/step Wall: 7260.82, 0.00259732/step, 5.22566 hours remaining, 210.687500 MB of memory in use. ENERGY: 2757000 633.2913 1893.5222 1867.9814 105.1904 -212479.7152 17798.2349 0.0000 0.0000 34463.8819 -155717.6131 298.3565 -190181.4950 -155621.2840 298.7043 -188.8466 -155.5306 562293.5346 -0.0714 -0.0700 PRESSURE: 2758000 250.42 -73.4628 -53.5284 -73.4637 -31.0931 -34.0135 -53.5285 -34.0124 -64.4797 GPRESSURE: 2758000 311.071 -55.9729 -83.0484 -128.342 10.5049 -22.3092 -69.7332 -58.0015 -73.821 PRESSAVG: 2758000 22.9802 -10.1829 5.45512 -10.1829 -19.4775 -7.87157 5.45513 -7.8716 11.1599 GPRESSAVG: 2758000 23.1386 -10.0679 5.32626 -9.9163 -19.2973 -7.94111 6.16763 -8.01564 10.9962 TIMING: 2758000 CPU: 7263.41, 0.00258669/step Wall: 7263.41, 0.00258669/step, 5.20356 hours remaining, 210.687500 MB of memory in use. ENERGY: 2758000 605.5145 1896.0693 1876.8590 113.1783 -212522.8145 17981.7809 0.0000 0.0000 34570.8215 -155478.5909 299.2823 -190049.4125 -155385.4342 299.7320 51.6156 82.5848 560995.6842 4.8875 4.9458 PRESSURE: 2759000 44.8726 -109.643 -3.20234 -109.645 -145.06 82.9901 -3.20316 82.9902 153.366 GPRESSURE: 2759000 79.4098 -49.3024 -74.6951 -193.761 -84.0681 58.9371 25.0668 60.3201 160.438 PRESSAVG: 2759000 6.80784 -8.99074 12.7828 -8.99074 7.02301 24.2462 12.7828 24.2461 -16.2704 GPRESSAVG: 2759000 6.69414 -9.10212 12.7345 -8.96329 6.99147 24.2027 12.3187 24.503 -16.0739 TIMING: 2759000 CPU: 7265.99, 0.00258784/step Wall: 7265.99, 0.00258784/step, 5.20515 hours remaining, 210.687500 MB of memory in use. ENERGY: 2759000 639.4155 1829.3970 1852.1948 116.9050 -212491.8971 17978.1492 0.0000 0.0000 34405.2338 -155670.6017 297.8488 -190075.8355 -155579.1451 300.0604 17.7261 51.9267 561338.0583 -0.8132 -0.7961 PRESSURE: 2760000 68.2538 98.4628 -35.088 98.4621 -74.2832 -92.4573 -35.0885 -92.4591 64.6912 GPRESSURE: 2760000 85.1137 118.897 18.7946 30.7361 -29.6429 -4.52638 21.6823 -67.351 97.495 PRESSAVG: 2760000 7.9289 -14.984 -12.6384 -14.984 35.6521 -4.4995 -12.6384 -4.49952 -18.6707 GPRESSAVG: 2760000 7.96742 -14.3828 -12.6477 -14.8474 35.5307 -4.64341 -12.3762 -4.8872 -18.9367 TIMING: 2760000 CPU: 7268.59, 0.00259146/step Wall: 7268.59, 0.00259146/step, 5.21171 hours remaining, 210.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760000 628.0668 1907.0639 1846.7980 111.3149 -212824.1580 18180.9491 0.0000 0.0000 34533.8461 -155616.1190 298.9622 -190149.9651 -155522.1680 299.1794 19.5539 50.9886 563079.8300 8.3034 8.1871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2760000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2760000 WRITING COORDINATES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7272.74 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7272.74 LDB: =============== DONE WITH MIGRATION ================ 7272.75 LDB: ============= START OF LOAD BALANCING ============== 7273.01 LDB: Largest compute 5796 load 0.025342 is 21.1% of average load 0.120133 LDB: Average compute 0.001367 is 1.1% of average load 0.120133 LDB: TIME 7273.01 LOAD: AVG 0.120133 MAX 0.168818 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213 MB LDB: TIME 7273.01 LOAD: AVG 0.120133 MAX 0.168818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.199 MB LDB: TIME 7273.01 LOAD: AVG 0.120133 MAX 0.168818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.199 MB LDB: ============== END OF LOAD BALANCING =============== 7273.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7273.02 PRESSURE: 2761000 -114.78 -96.8738 145.108 -96.8735 -111.99 44.5176 145.109 44.5186 111.377 GPRESSURE: 2761000 -136.995 -127.412 62.5851 -63.9561 -19.8718 139.773 102.385 -58.9556 128.181 PRESSAVG: 2761000 11.853 -14.4631 3.29957 -14.463 7.11959 2.95411 3.29954 2.95407 -7.73936 GPRESSAVG: 2761000 11.6315 -14.4996 3.33878 -14.665 7.19818 3.3834 3.11872 2.42963 -7.57172 TIMING: 2761000 CPU: 7271.21, 0.00262452/step Wall: 7271.21, 0.00262452/step, 5.27748 hours remaining, 210.687500 MB of memory in use. ENERGY: 2761000 645.4691 1884.3066 1857.0940 111.9438 -213076.0785 18139.8436 0.0000 0.0000 34617.9610 -155819.4604 299.6903 -190437.4214 -155719.6490 299.0743 -38.4647 -9.5620 561785.3097 3.7444 3.7527 PRESSURE: 2762000 -37.0006 66.2358 -73.479 66.2344 -43.7309 -356.498 -73.4785 -356.499 -138.139 GPRESSURE: 2762000 -51.1189 72.705 -173.767 80.6088 -1.80548 -357.839 14.4691 -280.367 -71.5049 PRESSAVG: 2762000 -20.5624 -36.4844 -25.2443 -36.4844 17.0316 -31.7098 -25.2442 -31.7098 -3.74965 GPRESSAVG: 2762000 -20.8296 -36.7319 -25.6155 -36.138 16.9642 -31.9451 -24.9036 -31.4135 -3.78538 TIMING: 2762000 CPU: 7273.8, 0.00259416/step Wall: 7273.8, 0.00259416/step, 5.21569 hours remaining, 210.890625 MB of memory in use. ENERGY: 2762000 651.9049 1920.4503 1846.6730 104.1341 -212618.4488 18192.3381 0.0000 0.0000 34564.2763 -155338.6721 299.2256 -189902.9484 -155238.8955 299.6882 -72.9568 -41.4764 565292.5927 -2.4268 -2.5503 PRESSURE: 2763000 344.836 -184.007 41.5379 -184.007 111.453 94.9342 41.5384 94.9345 75.983 GPRESSURE: 2763000 349.882 -197.281 -0.19453 -274.621 194.757 117.021 37.8918 87.9914 86.8814 PRESSAVG: 2763000 3.06155 -34.0132 -7.25279 -34.0132 51.4737 -10.4353 -7.25281 -10.4353 -28.0995 GPRESSAVG: 2763000 2.97191 -34.5618 -7.12664 -34.0683 51.3891 -10.1257 -7.53552 -10.6385 -28.02 TIMING: 2763000 CPU: 7276.4, 0.00259125/step Wall: 7276.4, 0.00259125/step, 5.20912 hours remaining, 210.890625 MB of memory in use. ENERGY: 2763000 663.1129 1895.0696 1871.6668 116.9912 -213140.0520 18567.8750 0.0000 0.0000 34601.7393 -155423.5974 299.5499 -190025.3366 -155332.3793 299.6599 177.4239 210.5067 561726.9957 8.8119 8.7804 PRESSURE: 2764000 223.589 13.4048 -206.563 13.4058 -143.641 5.26938 -206.563 5.26966 222.907 GPRESSURE: 2764000 166.915 -74.1083 -138.713 -18.6523 -43.3809 -8.58736 -240.298 -60.0923 289.374 PRESSAVG: 2764000 4.26031 -3.10688 0.936801 -3.10691 1.19984 -6.11124 0.936782 -6.11127 15.9958 GPRESSAVG: 2764000 4.30412 -2.92836 1.09277 -3.32272 0.947008 -6.5881 1.18894 -6.21596 16.1221 TIMING: 2764000 CPU: 7278.99, 0.00259074/step Wall: 7278.99, 0.00259074/step, 5.20738 hours remaining, 210.890625 MB of memory in use. ENERGY: 2764000 627.1649 1888.2064 1868.0123 118.2631 -212740.3399 18306.8671 0.0000 0.0000 34405.6672 -155526.1589 297.8525 -189931.8261 -155435.0810 299.4909 100.9514 137.6360 563716.3529 7.1520 7.1244 LDB: ============= START OF LOAD BALANCING ============== 7283.13 LDB: ============== END OF LOAD BALANCING =============== 7283.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7283.13 LDB: ============= START OF LOAD BALANCING ============== 7283.39 LDB: Largest compute 5796 load 0.024404 is 20.3% of average load 0.120242 LDB: Average compute 0.001366 is 1.1% of average load 0.120242 LDB: TIME 7283.39 LOAD: AVG 0.120242 MAX 0.173317 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 7283.39 LOAD: AVG 0.120242 MAX 0.173317 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 7283.39 LOAD: AVG 0.120242 MAX 0.173317 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7283.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7283.4 PRESSURE: 2765000 -258.096 -86.344 73.4186 -86.3442 232.462 -168.361 73.4184 -168.362 -108.8 GPRESSURE: 2765000 -199.643 -26.7186 11.2836 -21.5435 218.89 -186.814 81.6112 -168.345 -57.1229 PRESSAVG: 2765000 7.01167 26.0508 -25.6098 26.0508 20.7923 7.58927 -25.6099 7.58927 -10.2906 GPRESSAVG: 2765000 6.89289 25.9086 -25.5357 26.3757 20.9185 7.96008 -25.8274 7.6001 -10.5314 TIMING: 2765000 CPU: 7281.59, 0.00260431/step Wall: 7281.59, 0.00260431/step, 5.23394 hours remaining, 210.101562 MB of memory in use. ENERGY: 2765000 640.6766 1918.5568 1832.9155 96.9237 -212728.9277 17928.2967 0.0000 0.0000 34515.2039 -155796.3545 298.8008 -190311.5584 -155704.8154 299.3900 -44.8114 -12.6251 561448.1006 5.8378 5.7600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2765000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2765000 WRITING COORDINATES TO RESTART FILE AT STEP 2765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2766000 128.744 -90.3891 -8.2761 -90.3892 11.0046 175.252 -8.27638 175.252 220.978 GPRESSURE: 2766000 154.566 -115.504 40.9193 -70.777 25.2703 146.891 -28.6117 193.53 277.953 PRESSAVG: 2766000 -7.08807 -14.1322 -13.4782 -14.1322 28.8645 -12.0842 -13.4782 -12.0842 -22.5724 GPRESSAVG: 2766000 -7.23134 -13.7605 -13.3074 -14.3724 28.533 -12.1658 -13.4804 -11.7849 -22.2406 TIMING: 2766000 CPU: 7284.19, 0.00259977/step Wall: 7284.19, 0.00259977/step, 5.22409 hours remaining, 210.101562 MB of memory in use. ENERGY: 2766000 659.8361 1867.4097 1826.6436 102.2048 -213063.3776 18372.7053 0.0000 0.0000 34366.1981 -155868.3800 297.5108 -190234.5781 -155767.6378 298.9684 120.2422 152.5964 561530.3339 -0.2653 -0.3130 PRESSURE: 2767000 -23.6412 8.4459 -5.87292 8.4453 -74.8997 8.91508 -5.87391 8.91621 11.4211 GPRESSURE: 2767000 -32.261 -45.1196 5.36912 86.9976 -2.76541 3.84138 -32.2723 -9.08095 49.761 PRESSAVG: 2767000 19.5576 21.3391 -9.25459 21.3391 3.1142 47.7672 -9.25458 47.7672 -6.78073 GPRESSAVG: 2767000 19.45 21.3174 -9.14266 21.6366 3.3243 48.0494 -9.43591 47.8447 -6.78468 TIMING: 2767000 CPU: 7286.77, 0.00258381/step Wall: 7286.77, 0.00258381/step, 5.19131 hours remaining, 210.101562 MB of memory in use. ENERGY: 2767000 607.7715 1885.2113 1845.5357 101.4217 -213085.9934 18209.7254 0.0000 0.0000 34524.6590 -155911.6687 298.8826 -190436.3278 -155820.4845 299.0539 -29.0399 4.9115 561328.3827 5.2970 5.3299 PRESSURE: 2768000 16.8351 -100.96 -28.4208 -100.961 115.568 90.9556 -28.4221 90.9559 82.551 GPRESSURE: 2768000 28.9014 -119.296 17.0736 -58.4088 157.168 144.768 -71.5124 6.15803 141.461 PRESSAVG: 2768000 6.70905 26.7147 -19.1302 26.7148 22.5683 -12.931 -19.1302 -12.931 -31.4759 GPRESSAVG: 2768000 6.75428 26.5635 -19.0333 26.5555 22.7368 -12.7871 -19.2747 -13.3497 -31.7373 TIMING: 2768000 CPU: 7289.36, 0.0025871/step Wall: 7289.36, 0.0025871/step, 5.1972 hours remaining, 210.101562 MB of memory in use. ENERGY: 2768000 634.9821 1937.2638 1811.8851 107.2670 -213235.1025 18506.9496 0.0000 0.0000 34846.9600 -155389.7949 301.6728 -190236.7549 -155287.8800 299.2339 71.6515 109.1768 563170.8845 -0.7329 -0.7488 LDB: ============= START OF LOAD BALANCING ============== 7293.5 LDB: ============== END OF LOAD BALANCING =============== 7293.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7293.5 LDB: ============= START OF LOAD BALANCING ============== 7293.76 LDB: Largest compute 5796 load 0.024449 is 20.3% of average load 0.120234 LDB: Average compute 0.001363 is 1.1% of average load 0.120234 LDB: TIME 7293.76 LOAD: AVG 0.120234 MAX 0.170523 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 7293.76 LOAD: AVG 0.120234 MAX 0.170523 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: TIME 7293.76 LOAD: AVG 0.120234 MAX 0.170523 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: ============== END OF LOAD BALANCING =============== 7293.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7293.77 PRESSURE: 2769000 -248.312 57.2502 113.97 57.2505 -23.8099 108.516 113.97 108.515 26.5481 GPRESSURE: 2769000 -204.634 23.095 107.717 63.6014 -3.20943 6.48498 159.802 113.441 51.6396 PRESSAVG: 2769000 12.8063 -16.5903 20.4032 -16.5903 -12.1313 -1.15051 20.4032 -1.1505 5.05431 GPRESSAVG: 2769000 12.7651 -16.5825 20.6224 -16.4602 -12.3744 -1.71529 20.3139 -0.967634 5.36865 TIMING: 2769000 CPU: 7291.96, 0.00259521/step Wall: 7291.96, 0.00259521/step, 5.21277 hours remaining, 212.089844 MB of memory in use. ENERGY: 2769000 643.8872 1873.3255 1834.2464 106.5642 -212156.9665 17961.3245 0.0000 0.0000 34543.0061 -155194.6125 299.0415 -189737.6186 -155092.1844 300.0498 -81.8580 -52.0680 563954.1687 1.9098 1.9198 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2770000 WRITING COORDINATES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2770000 78.9955 83.3611 125.014 83.3604 158.122 -66.3445 125.014 -66.3458 363.939 GPRESSURE: 2770000 121.858 68.9202 169.045 96.7255 253.198 -96.377 0.873582 -135.104 320.313 PRESSAVG: 2770000 33.2665 24.4654 10.3342 24.4654 -53.4228 14.9827 10.3342 14.9827 16.3005 GPRESSAVG: 2770000 33.501 24.4625 10.3076 24.0983 -53.5489 15.146 10.4315 14.5308 16.211 TIMING: 2770000 CPU: 7294.6, 0.0026484/step Wall: 7294.6, 0.0026484/step, 5.31886 hours remaining, 212.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770000 651.0406 1968.3360 1835.4692 100.3963 -213353.0485 18580.2685 0.0000 0.0000 34406.0438 -155811.4941 297.8558 -190217.5379 -155715.0257 299.6654 200.3521 231.7897 560225.9102 -1.2853 -1.2790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2770000 PRESSURE: 2771000 21.9765 59.3682 -56.5509 59.3672 315.561 13.137 -56.551 13.1367 346.98 GPRESSURE: 2771000 72.738 50.024 -67.7168 67.287 340.063 19.6344 11.7186 41.8653 372.958 PRESSAVG: 2771000 -11.2914 -8.34855 -9.64971 -8.34853 -15.2688 -7.39254 -9.64968 -7.39251 23.1034 GPRESSAVG: 2771000 -11.3784 -8.559 -9.48868 -7.63598 -15.0358 -7.35995 -9.71292 -7.56899 23.0944 TIMING: 2771000 CPU: 7297.2, 0.00259296/step Wall: 7297.2, 0.00259296/step, 5.2068 hours remaining, 212.214844 MB of memory in use. ENERGY: 2771000 652.2098 1924.8773 1846.7316 108.2079 -213181.8107 18318.0617 0.0000 0.0000 34485.6811 -155846.0413 298.5452 -190331.7224 -155750.1065 299.3614 228.1723 261.9197 559228.3616 -1.1523 -1.1066 PRESSURE: 2772000 -82.2054 22.011 76.5034 22.0112 164.028 15.7104 76.5031 15.7096 56.2382 GPRESSURE: 2772000 -44.2055 -58.2849 60.8935 24.2751 154.751 143.084 97.6576 -36.4194 136.472 PRESSAVG: 2772000 -18.3874 -13.3459 26.527 -13.3458 8.80553 19.1157 26.5271 19.1157 23.7017 GPRESSAVG: 2772000 -18.3968 -12.962 26.0358 -13.656 8.64218 18.633 27.0049 19.0085 23.9987 TIMING: 2772000 CPU: 7299.79, 0.00259302/step Wall: 7299.79, 0.00259302/step, 5.20622 hours remaining, 212.214844 MB of memory in use. ENERGY: 2772000 637.8512 1870.0799 1822.3843 112.1253 -213085.4082 18297.5256 0.0000 0.0000 34656.4132 -155689.0287 300.0232 -190345.4418 -155589.6298 299.7835 46.0204 82.3391 563079.3594 4.7066 4.7480 LDB: ============= START OF LOAD BALANCING ============== 7303.93 LDB: ============== END OF LOAD BALANCING =============== 7303.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7303.93 LDB: ============= START OF LOAD BALANCING ============== 7304.2 LDB: Largest compute 5796 load 0.025342 is 21.1% of average load 0.120170 LDB: Average compute 0.001358 is 1.1% of average load 0.120170 LDB: TIME 7304.2 LOAD: AVG 0.12017 MAX 0.169553 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.871 MB LDB: TIME 7304.2 LOAD: AVG 0.12017 MAX 0.169553 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.871 MB LDB: TIME 7304.2 LOAD: AVG 0.12017 MAX 0.169553 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.871 MB LDB: ============== END OF LOAD BALANCING =============== 7304.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7304.21 PRESSURE: 2773000 -267.452 34.9012 90.9932 34.9012 54.7478 -16.7359 90.9948 -16.7372 87.6993 GPRESSURE: 2773000 -241.512 52.0729 94.6943 67.3063 124.563 -76.9648 148.743 -16.1859 86.0757 PRESSAVG: 2773000 -13.6921 -11.6601 20.3058 -11.6601 -32.9235 -8.05072 20.3058 -8.0507 43.487 GPRESSAVG: 2773000 -13.441 -11.786 20.3141 -11.914 -32.6829 -8.08386 20.2996 -7.58872 43.2376 TIMING: 2773000 CPU: 7302.4, 0.00261047/step Wall: 7302.4, 0.00261047/step, 5.24053 hours remaining, 210.546875 MB of memory in use. ENERGY: 2773000 666.0598 1936.7297 1854.1599 122.3612 -212700.4971 18154.3919 0.0000 0.0000 34620.9451 -155345.8495 299.7162 -189966.7945 -155245.8357 299.7220 -41.6684 -10.2912 563653.2500 -1.0429 -0.9621 PRESSURE: 2774000 -32.8713 44.7017 -61.871 44.7019 38.3793 -129.67 -61.8707 -129.669 114.17 GPRESSURE: 2774000 -16.9769 90.735 -9.14417 91.4962 68.1114 -97.0895 -79.0428 -118.766 163.321 PRESSAVG: 2774000 -13.3956 2.67366 21.771 2.67364 -20.5266 -30.1927 21.771 -30.1927 24.2583 GPRESSAVG: 2774000 -13.5835 2.82778 21.8392 2.50351 -20.5082 -29.9703 21.5292 -30.5657 24.2768 TIMING: 2774000 CPU: 7305, 0.00259409/step Wall: 7305, 0.00259409/step, 5.20692 hours remaining, 210.746094 MB of memory in use. ENERGY: 2774000 634.0800 1917.9117 1849.6038 114.1586 -213079.4885 18360.1577 0.0000 0.0000 34756.1250 -155447.4518 300.8864 -190203.5767 -155351.3454 300.5670 39.8928 71.4852 561906.8144 -3.2213 -3.2716 PRESSURE: 2775000 47.7861 -141.362 -127.104 -141.361 94.0921 105.114 -127.103 105.116 -206.893 GPRESSURE: 2775000 51.3886 -141.829 -29.1909 -186.534 153.3 59.7281 -183.013 144.993 -154.196 PRESSAVG: 2775000 -38.8081 13.4045 34.8393 13.4045 31.2631 -13.4348 34.8392 -13.4348 11.1021 GPRESSAVG: 2775000 -38.6957 13.2701 35.0901 13.4511 31.5295 -13.4993 34.1727 -13.2737 10.6147 TIMING: 2775000 CPU: 7307.6, 0.00260204/step Wall: 7307.6, 0.00260204/step, 5.22216 hours remaining, 210.746094 MB of memory in use. ENERGY: 2775000 682.4350 1926.4525 1810.0971 107.2239 -212867.5256 18309.7572 0.0000 0.0000 34439.5853 -155591.9746 298.1461 -190031.5599 -155492.0827 300.1904 -21.6716 16.8308 562309.4977 1.1857 1.1495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2775000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2775000 WRITING COORDINATES TO RESTART FILE AT STEP 2775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2776000 -129.322 -131.181 55.0075 -131.18 -136.775 -159.17 55.0065 -159.171 16.1158 GPRESSURE: 2776000 -102.21 -149.309 6.18631 -122.705 -104.622 -156.575 95.9488 -217.412 43.9836 PRESSAVG: 2776000 -24.5274 31.628 11.3549 31.628 24.4812 23.9274 11.3549 23.9273 4.17386 GPRESSAVG: 2776000 -24.7915 31.7065 10.9699 31.5745 24.4035 23.744 11.985 23.6892 4.44194 TIMING: 2776000 CPU: 7310.21, 0.00261705/step Wall: 7310.21, 0.00261705/step, 5.25156 hours remaining, 210.746094 MB of memory in use. ENERGY: 2776000 657.1362 1870.8668 1853.8936 92.0565 -212697.0144 18043.7322 0.0000 0.0000 34707.9453 -155471.3837 300.4693 -190179.3290 -155375.0165 299.5247 -83.3270 -54.2830 563330.6536 1.3759 1.3513 LDB: ============= START OF LOAD BALANCING ============== 7314.36 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7314.36 LDB: =============== DONE WITH MIGRATION ================ 7314.36 LDB: ============= START OF LOAD BALANCING ============== 7314.62 LDB: Largest compute 5796 load 0.026761 is 22.3% of average load 0.120184 LDB: Average compute 0.001367 is 1.1% of average load 0.120184 LDB: TIME 7314.62 LOAD: AVG 0.120184 MAX 0.171533 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.57 MB LDB: TIME 7314.62 LOAD: AVG 0.120184 MAX 0.171533 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: TIME 7314.62 LOAD: AVG 0.120184 MAX 0.171533 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: ============== END OF LOAD BALANCING =============== 7314.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7314.63 PRESSURE: 2777000 -284.738 -52.4453 78.398 -52.4464 -235.831 -7.77803 78.3987 -7.7758 -164.003 GPRESSURE: 2777000 -284.033 -48.8147 187.848 -3.25665 -153.54 -24.1624 36.7265 2.58974 -166.378 PRESSAVG: 2777000 -21.708 15.8871 5.72656 15.8871 -17.9533 -12.2237 5.72655 -12.2237 38.7407 GPRESSAVG: 2777000 -21.5295 15.7619 5.77914 15.9289 -17.8253 -11.9282 5.76942 -11.7407 38.5538 TIMING: 2777000 CPU: 7312.83, 0.00261422/step Wall: 7312.83, 0.00261422/step, 5.24513 hours remaining, 210.808594 MB of memory in use. ENERGY: 2777000 610.4237 1877.4956 1825.6930 98.2293 -212506.0268 17985.2883 0.0000 0.0000 34629.6506 -155479.2464 299.7915 -190108.8969 -155380.5287 300.0561 -228.1907 -201.3167 564163.8012 -0.3069 -0.2670 PRESSURE: 2778000 -82.3038 -110.802 -120.278 -110.802 63.1966 119.828 -120.28 119.828 77.9284 GPRESSURE: 2778000 -22.3581 -99.8048 -55.0735 -113.297 155.362 160.268 -120.961 109.879 24.4116 PRESSAVG: 2778000 43.5605 -6.02896 3.17519 -6.02898 -8.83364 12.6824 3.17514 12.6825 -15.7932 GPRESSAVG: 2778000 43.782 -5.93134 3.32533 -6.01432 -8.6842 12.2712 2.98061 12.3584 -16.0436 TIMING: 2778000 CPU: 7315.43, 0.00260059/step Wall: 7315.43, 0.00260059/step, 5.21708 hours remaining, 210.808594 MB of memory in use. ENERGY: 2778000 637.6275 1917.5997 1826.8489 103.2370 -212826.5889 18133.8211 0.0000 0.0000 34684.9169 -155522.5378 300.2700 -190207.4547 -155430.7041 299.5222 19.6070 52.4717 560918.6853 6.3112 6.3514 PRESSURE: 2779000 -330.909 -160.637 -47.9504 -160.637 -137.575 -60.2046 -47.9499 -60.2043 -139.778 GPRESSURE: 2779000 -284.112 -154.122 -64.1866 -87.0696 -72.1653 -73.6586 -61.844 -124.611 -154.991 PRESSAVG: 2779000 -28.7453 12.2773 17.8716 12.2773 15.0486 6.82188 17.8716 6.82188 17.5615 GPRESSAVG: 2779000 -28.6515 12.2016 18.1231 12.6616 14.9863 7.03144 18.0614 7.04162 17.7671 TIMING: 2779000 CPU: 7318.03, 0.00260139/step Wall: 7318.03, 0.00260139/step, 5.21795 hours remaining, 210.808594 MB of memory in use. ENERGY: 2779000 642.6790 1878.7957 1825.0672 100.5738 -212353.5448 17850.0467 0.0000 0.0000 34687.9925 -155368.3899 300.2966 -190056.3824 -155280.1618 299.8744 -202.7541 -170.4229 562564.2813 1.2883 1.3673 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2780000 WRITING COORDINATES TO RESTART FILE AT STEP 2780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2780000 100.91 55.1108 6.43154 55.1109 258.478 118.174 6.43154 118.172 -179.146 GPRESSURE: 2780000 144.475 175.492 6.57171 4.66401 271.519 213.925 -7.56619 17.7976 -143.751 PRESSAVG: 2780000 -31.26 6.20281 21.9661 6.20279 35.1252 -12.0595 21.9661 -12.0595 -20.1526 GPRESSAVG: 2780000 -31.3475 6.23728 21.9124 6.37406 34.8513 -11.9313 22.2015 -12.4504 -19.9424 TIMING: 2780000 CPU: 7320.64, 0.00261396/step Wall: 7320.64, 0.00261396/step, 5.24244 hours remaining, 210.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780000 623.2263 1855.9561 1884.6808 108.3004 -213067.7587 18350.4538 0.0000 0.0000 34497.6066 -155747.5346 298.6484 -190245.1413 -155647.6066 299.4450 60.0807 90.7478 561693.0804 -5.4292 -5.4795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2780000 LDB: ============= START OF LOAD BALANCING ============== 7324.79 LDB: ============== END OF LOAD BALANCING =============== 7324.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7324.79 LDB: ============= START OF LOAD BALANCING ============== 7325.06 LDB: Largest compute 5796 load 0.028046 is 23.3% of average load 0.120255 LDB: Average compute 0.001363 is 1.1% of average load 0.120255 LDB: TIME 7325.06 LOAD: AVG 0.120255 MAX 0.169527 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 7325.06 LOAD: AVG 0.120255 MAX 0.169527 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 7325.06 LOAD: AVG 0.120255 MAX 0.169527 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7325.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7325.07 PRESSURE: 2781000 -57.6632 -93.4949 216.892 -93.4954 -248.453 -94.3049 216.893 -94.3053 -13.5521 GPRESSURE: 2781000 -62.8794 -103.591 256.567 -111.963 -169.364 -96.7865 163.482 -115.567 3.77908 PRESSAVG: 2781000 11.5923 -13.8505 37.2312 -13.8505 13.2888 -2.23533 37.2312 -2.23531 -25.3167 GPRESSAVG: 2781000 11.6951 -13.8102 37.2835 -14.2303 13.3716 -2.21052 36.8676 -1.90146 -25.1807 TIMING: 2781000 CPU: 7323.26, 0.0026178/step Wall: 7323.26, 0.0026178/step, 5.24942 hours remaining, 212.097656 MB of memory in use. ENERGY: 2781000 657.1690 1915.1234 1848.0013 118.5780 -213084.1816 18194.0804 0.0000 0.0000 34481.8861 -155869.3432 298.5123 -190351.2293 -155774.5193 298.7149 -106.5560 -76.1547 562431.2343 -0.1452 -0.0380 PRESSURE: 2782000 -162.855 201.797 -93.5144 201.797 -97.9116 -125.968 -93.5142 -125.967 -213.143 GPRESSURE: 2782000 -108.108 273.131 -89.7978 119.625 -96.7182 -160.025 -123.112 -87.4114 -165.437 PRESSAVG: 2782000 -30.9117 9.16568 -27.0443 9.16568 6.73023 4.15031 -27.0443 4.15034 7.83041 GPRESSAVG: 2782000 -31.1035 8.81329 -27.2882 9.48264 6.90052 4.18028 -26.799 4.37616 7.82469 TIMING: 2782000 CPU: 7325.87, 0.00260383/step Wall: 7325.87, 0.00260383/step, 5.22067 hours remaining, 212.097656 MB of memory in use. ENERGY: 2782000 647.0869 1899.0983 1869.3389 112.2046 -212925.0170 18065.0692 0.0000 0.0000 34197.1272 -156135.0920 296.0472 -190332.2192 -156038.9975 298.5231 -157.9701 -123.4212 563049.2578 -5.4503 -5.4594 PRESSURE: 2783000 -210.847 -108.105 64.1081 -108.105 -180.487 33.2561 64.1072 33.255 -258.23 GPRESSURE: 2783000 -189.3 -163.379 16.1494 -40.1481 -118.273 73.0808 28.7773 3.91562 -232.667 PRESSAVG: 2783000 25.1667 21.0122 2.15893 21.0122 16.6805 -9.31034 2.15893 -9.31037 -26.3064 GPRESSAVG: 2783000 25.224 21.5033 2.22077 20.9222 16.6658 -9.62966 1.72922 -9.74926 -26.2307 TIMING: 2783000 CPU: 7328.46, 0.00259736/step Wall: 7328.46, 0.00259736/step, 5.20698 hours remaining, 212.097656 MB of memory in use. ENERGY: 2783000 645.4379 1847.4822 1845.4992 113.6856 -212831.7654 17808.8196 0.0000 0.0000 34598.6029 -155972.2381 299.5228 -190570.8410 -155876.9640 298.2566 -216.5212 -180.0801 563165.3334 5.1803 5.2197 PRESSURE: 2784000 -339.561 86.4849 -37.7177 86.4848 14.4463 123.17 -37.7178 123.171 -206.907 GPRESSURE: 2784000 -339.27 58.4382 109.314 110.561 74.5259 84.2835 -79.8465 100.188 -179.101 PRESSAVG: 2784000 11.756 -18.0989 25.3205 -18.099 -9.51375 -3.27668 25.3205 -3.27673 13.94 GPRESSAVG: 2784000 12.0839 -18.3276 25.6134 -17.9659 -9.68584 -3.46598 24.8488 -2.83135 13.6539 TIMING: 2784000 CPU: 7331.05, 0.00259124/step Wall: 7331.05, 0.00259124/step, 5.194 hours remaining, 212.097656 MB of memory in use. ENERGY: 2784000 691.3794 1861.4893 1864.6939 107.8927 -212984.6915 18172.7421 0.0000 0.0000 34336.3633 -155950.1308 297.2525 -190286.4941 -155844.8050 299.0611 -177.3407 -147.9483 562744.0550 5.3941 5.3506 LDB: ============= START OF LOAD BALANCING ============== 7335.19 LDB: ============== END OF LOAD BALANCING =============== 7335.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7335.19 LDB: ============= START OF LOAD BALANCING ============== 7335.45 LDB: Largest compute 5796 load 0.026287 is 21.9% of average load 0.120305 LDB: Average compute 0.001364 is 1.1% of average load 0.120305 LDB: TIME 7335.46 LOAD: AVG 0.120305 MAX 0.169302 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 7335.46 LOAD: AVG 0.120305 MAX 0.169302 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 7335.46 LOAD: AVG 0.120305 MAX 0.169302 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 7335.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7335.46 PRESSURE: 2785000 100.113 135.05 31.0743 135.05 -162.036 -23.4052 31.0748 -23.4047 94.7866 GPRESSURE: 2785000 98.1929 175.743 -35.7014 -6.2146 -92.6209 -35.9418 61.8199 73.0484 127.735 PRESSAVG: 2785000 32.7695 21.0574 19.2115 21.0574 -7.81568 -7.12151 19.2115 -7.12153 2.56946 GPRESSAVG: 2785000 32.6624 21.0941 19.1062 21.0072 -7.70607 -7.15236 19.428 -6.86001 2.66737 TIMING: 2785000 CPU: 7333.66, 0.00260382/step Wall: 7333.66, 0.00260382/step, 5.21848 hours remaining, 210.558594 MB of memory in use. ENERGY: 2785000 665.1960 1877.1723 1850.2130 110.2532 -212882.8250 18218.0351 0.0000 0.0000 34461.7496 -155700.2057 298.3380 -190161.9554 -155612.7171 299.1433 10.9546 44.4356 563459.2906 9.1744 9.2079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2785000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2785000 WRITING COORDINATES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2786000 163.483 35.1531 -38.9276 35.1533 154.084 -10.6223 -38.9279 -10.6223 -58.7688 GPRESSURE: 2786000 215.062 50.5733 -20.3976 23.6369 156.667 10.6993 -4.21432 -34.7601 -19.7314 PRESSAVG: 2786000 -10.9282 6.13327 6.90556 6.13326 -0.00752661 2.49462 6.90553 2.49462 10.4679 GPRESSAVG: 2786000 -10.7711 6.47564 6.72947 5.99072 0.0688652 2.45158 7.01775 2.1522 10.3188 TIMING: 2786000 CPU: 7336.71, 0.00305143/step Wall: 7336.71, 0.00305143/step, 6.11473 hours remaining, 210.558594 MB of memory in use. ENERGY: 2786000 634.0789 1911.5670 1861.4414 110.7740 -212665.0504 18221.5058 0.0000 0.0000 34428.2974 -155497.3860 298.0484 -189925.6833 -155410.0874 299.2748 86.2659 117.3325 561926.4240 -0.1559 -0.1278 PRESSURE: 2787000 -128.817 123.933 -76.2238 123.934 195.083 98.8788 -76.2244 98.8804 162.835 GPRESSURE: 2787000 -102.374 39.0839 -144.778 83.4702 247.546 125.607 -125.148 51.8892 181.66 PRESSAVG: 2787000 -15.977 -22.5764 -14.9454 -22.5764 11.7566 -18.2948 -14.9454 -18.2948 10.9912 GPRESSAVG: 2787000 -16.2305 -22.5437 -14.6544 -22.1861 11.8723 -17.9013 -15.2023 -18.3361 10.9634 TIMING: 2787000 CPU: 7339.3, 0.00258943/step Wall: 7339.3, 0.00258943/step, 5.18821 hours remaining, 210.558594 MB of memory in use. ENERGY: 2787000 648.5800 1824.0493 1842.7030 95.7274 -213146.0932 18401.6611 0.0000 0.0000 34808.6121 -155524.7603 301.3408 -190333.3724 -155431.7232 299.7790 76.3668 108.9439 561636.5168 2.2569 2.2017 PRESSURE: 2788000 -223.699 34.9206 45.1225 34.9203 -67.7778 96.471 45.1227 96.4721 -13.8142 GPRESSURE: 2788000 -124.397 85.9375 63.169 -31.6165 -85.6632 2.78137 -47.3302 112.058 10.572 PRESSAVG: 2788000 -34.4141 -4.03233 -16.184 -4.03234 6.33704 25.5539 -16.184 25.5539 21.6814 GPRESSAVG: 2788000 -34.3043 -4.39106 -16.3891 -3.96829 6.16151 24.8476 -16.2898 25.9428 21.6407 TIMING: 2788000 CPU: 7341.89, 0.00258873/step Wall: 7341.89, 0.00258873/step, 5.18608 hours remaining, 210.558594 MB of memory in use. ENERGY: 2788000 620.6123 1880.9749 1839.7800 101.9464 -212691.3883 17938.5276 0.0000 0.0000 34518.6360 -155790.9110 298.8305 -190309.5470 -155692.3260 300.1046 -101.7636 -66.4962 561755.1558 -2.1319 -2.1674 LDB: ============= START OF LOAD BALANCING ============== 7346.03 LDB: ============== END OF LOAD BALANCING =============== 7346.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7346.03 LDB: ============= START OF LOAD BALANCING ============== 7346.29 LDB: Largest compute 5796 load 0.026491 is 22.0% of average load 0.120295 LDB: Average compute 0.001367 is 1.1% of average load 0.120295 LDB: TIME 7346.29 LOAD: AVG 0.120295 MAX 0.166193 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 7346.29 LOAD: AVG 0.120295 MAX 0.166193 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 7346.29 LOAD: AVG 0.120295 MAX 0.166193 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7346.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7346.3 PRESSURE: 2789000 36.9713 70.7293 193.215 70.7293 -165.46 119.002 193.215 119.001 -203.199 GPRESSURE: 2789000 63.4919 107.857 216.036 10.9566 -100.463 180.222 193.135 94.914 -193.575 PRESSAVG: 2789000 -24.358 20.0209 4.10933 20.0209 18.3821 -5.91426 4.10933 -5.91427 8.61137 GPRESSAVG: 2789000 -24.3859 20.0349 3.62823 20.0812 18.6544 -5.56678 4.48998 -5.994 8.68304 TIMING: 2789000 CPU: 7344.49, 0.00260508/step Wall: 7344.49, 0.00260508/step, 5.21812 hours remaining, 211.589844 MB of memory in use. ENERGY: 2789000 649.0640 1956.1838 1850.7881 108.5627 -213117.3946 18230.2017 0.0000 0.0000 34541.7498 -155780.8445 299.0306 -190322.5943 -155690.7226 298.7507 -110.5624 -76.8486 563252.0529 0.8785 0.9839 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2790000 WRITING COORDINATES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2790000 28.219 -98.5707 -67.0777 -98.5712 260.605 -0.55114 -67.0791 -0.551355 -23.2465 GPRESSURE: 2790000 92.7981 -143.19 -81.7774 -110.882 306.636 15.504 -83.9739 5.90672 -17.4276 PRESSAVG: 2790000 -2.20281 -6.4715 11.4531 -6.47149 27.8194 13.3784 11.4531 13.3784 -1.81384 GPRESSAVG: 2790000 -2.34212 -6.33046 11.398 -6.79182 27.7152 13.1207 10.9319 13.1698 -1.48432 TIMING: 2790000 CPU: 7347.1, 0.00261102/step Wall: 7347.1, 0.00261102/step, 5.2293 hours remaining, 211.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790000 625.7168 1890.2688 1856.8109 101.1596 -213197.8880 18247.8278 0.0000 0.0000 35020.5660 -155455.5380 303.1757 -190476.1040 -155359.7206 299.7310 88.5258 127.3356 561449.0652 7.9342 7.9629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2790000 PRESSURE: 2791000 -134.383 -19.0298 91.4543 -19.0298 276.191 45.042 91.4547 45.0422 160.799 GPRESSURE: 2791000 -104.648 62.0741 73.5252 44.8929 343.269 33.2278 113.508 43.6223 173.459 PRESSAVG: 2791000 -46.0346 -9.70212 -15.9878 -9.70216 0.159297 3.59903 -15.9878 3.59907 42.1277 GPRESSAVG: 2791000 -46.1379 -9.82436 -15.3028 -9.4661 0.168393 3.5185 -16.19 4.13744 41.9352 TIMING: 2791000 CPU: 7349.7, 0.00259519/step Wall: 7349.7, 0.00259519/step, 5.19686 hours remaining, 211.589844 MB of memory in use. ENERGY: 2791000 588.5652 1863.0681 1843.3029 105.5840 -213141.4028 18361.6760 0.0000 0.0000 34457.9636 -155921.2430 298.3052 -190379.2066 -155824.3357 298.9734 100.8693 137.3598 561935.8172 -1.2492 -1.3448 PRESSURE: 2792000 -140.96 262.775 -23.0525 262.777 -29.6646 29.4594 -23.052 29.4603 -85.245 GPRESSURE: 2792000 -135.23 189.083 -103.45 302.581 -9.79488 29.3815 -36.8812 46.6789 -9.8006 PRESSAVG: 2792000 7.06279 24.9905 20.0629 24.9905 21.007 -14.9176 20.0629 -14.9177 -15.8765 GPRESSAVG: 2792000 7.28509 24.7585 19.3189 24.5571 20.7723 -14.824 21.1009 -15.0373 -15.9583 TIMING: 2792000 CPU: 7352.29, 0.00259563/step Wall: 7352.29, 0.00259563/step, 5.19704 hours remaining, 211.589844 MB of memory in use. ENERGY: 2792000 623.0742 1850.1561 1879.1524 109.3001 -212946.9719 18164.5034 0.0000 0.0000 34670.7873 -155649.9983 300.1477 -190320.7857 -155556.1381 298.9568 -85.2897 -51.6084 563279.0267 4.0644 4.0331 LDB: ============= START OF LOAD BALANCING ============== 7356.43 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7356.43 LDB: =============== DONE WITH MIGRATION ================ 7356.44 LDB: ============= START OF LOAD BALANCING ============== 7356.7 LDB: Largest compute 5796 load 0.026385 is 22.0% of average load 0.120200 LDB: Average compute 0.001363 is 1.1% of average load 0.120200 LDB: TIME 7356.7 LOAD: AVG 0.1202 MAX 0.169204 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 7356.7 LOAD: AVG 0.1202 MAX 0.169204 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 7356.7 LOAD: AVG 0.1202 MAX 0.169204 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7356.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7356.71 PRESSURE: 2793000 -171.293 -96.3029 137.516 -96.303 -17.0657 -56.0884 137.515 -56.0887 -99.8955 GPRESSURE: 2793000 -78.3493 -52.9546 129.399 -77.577 -26.8251 -58.121 134.876 -127.175 -71.4354 PRESSAVG: 2793000 -3.31168 -8.06573 -13.0147 -8.06579 20.7073 -22.0294 -13.0147 -22.0295 -22.1466 GPRESSAVG: 2793000 -3.679 -8.15776 -12.3143 -7.75282 20.7009 -21.7158 -13.6383 -21.9774 -21.8252 TIMING: 2793000 CPU: 7354.9, 0.00260129/step Wall: 7354.9, 0.00260129/step, 5.20764 hours remaining, 211.191406 MB of memory in use. ENERGY: 2793000 613.5597 1872.4753 1839.0567 112.0126 -212789.6143 18003.7940 0.0000 0.0000 34591.7641 -155756.9519 299.4636 -190348.7160 -155656.5988 299.4803 -96.0846 -58.8699 563135.5187 -1.5837 -1.6011 PRESSURE: 2794000 -417.744 -99.104 26.356 -99.1032 -463.219 -83.7926 26.356 -83.7936 -322.084 GPRESSURE: 2794000 -365.519 -33.6796 -4.23358 -67.4922 -429.849 -61.6243 -34.4359 -20.5991 -305.034 PRESSAVG: 2794000 7.3084 37.0345 -4.45218 37.0345 10.8373 1.17507 -4.45221 1.1751 -17.0059 GPRESSAVG: 2794000 7.10876 37.1593 -4.95893 37.2439 10.7865 0.784425 -4.56256 1.12948 -16.8582 TIMING: 2794000 CPU: 7357.49, 0.0025895/step Wall: 7357.49, 0.0025895/step, 5.18332 hours remaining, 211.191406 MB of memory in use. ENERGY: 2794000 664.6116 1911.4079 1826.2607 96.8322 -212390.0410 17631.5673 0.0000 0.0000 34396.1219 -155863.2393 297.7699 -190259.3613 -155765.2469 298.6240 -401.0157 -366.8007 561698.3048 0.3799 0.3457 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2795000 WRITING COORDINATES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2795000 -316.765 111.748 -82.4311 111.748 -174.451 16.8316 -82.4302 16.8316 -142.436 GPRESSURE: 2795000 -281.44 95.449 -109.355 196.423 -124.061 56.3198 -94.9346 40.466 -123.879 PRESSAVG: 2795000 -11.7061 34.7651 9.17778 34.7651 -27.4628 -4.96858 9.1778 -4.96861 35.1204 GPRESSAVG: 2795000 -11.4553 34.8424 9.34961 34.6154 -27.2406 -5.1409 9.18712 -5.20225 34.8443 TIMING: 2795000 CPU: 7360.09, 0.00260558/step Wall: 7360.09, 0.00260558/step, 5.21477 hours remaining, 211.246094 MB of memory in use. ENERGY: 2795000 667.5440 1893.8202 1848.7645 108.9336 -212891.9858 18013.9686 0.0000 0.0000 34553.1261 -155805.8287 299.1291 -190358.9548 -155706.6588 299.4751 -211.2174 -176.4599 562435.2340 -1.3495 -1.2839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2795000 PRESSURE: 2796000 -107.703 112.184 18.9332 112.184 -371.829 -44.5136 18.9338 -44.5139 10.5413 GPRESSURE: 2796000 -98.0459 93.6936 43.306 87.9266 -273.755 -119.563 -21.008 31.9612 4.89639 PRESSAVG: 2796000 -8.8278 26.756 -19.2108 26.756 29.2707 5.83825 -19.2108 5.83829 -23.529 GPRESSAVG: 2796000 -9.11209 26.9743 -19.3722 26.9011 29.435 6.00376 -18.9216 6.42054 -23.4518 TIMING: 2796000 CPU: 7362.68, 0.00259027/step Wall: 7362.68, 0.00259027/step, 5.18342 hours remaining, 211.246094 MB of memory in use. ENERGY: 2796000 661.5310 1895.4380 1808.7306 104.7027 -213455.9190 18254.1401 0.0000 0.0000 34354.2278 -156377.1488 297.4072 -190731.3766 -156287.0413 298.4876 -156.3302 -122.3016 562524.2005 -1.0287 -1.0430 LDB: ============= START OF LOAD BALANCING ============== 7366.82 LDB: ============== END OF LOAD BALANCING =============== 7366.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7366.82 LDB: ============= START OF LOAD BALANCING ============== 7367.08 LDB: Largest compute 5796 load 0.024998 is 20.8% of average load 0.120191 LDB: Average compute 0.001365 is 1.1% of average load 0.120191 LDB: TIME 7367.08 LOAD: AVG 0.120191 MAX 0.170668 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 7367.08 LOAD: AVG 0.120191 MAX 0.170668 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 7367.08 LOAD: AVG 0.120191 MAX 0.170668 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7367.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7367.09 PRESSURE: 2797000 40.2955 -86.2421 -14.9099 -86.242 -77.6836 -35.5317 -14.9096 -35.5316 265.944 GPRESSURE: 2797000 126.79 -102.041 -32.5695 -54.9202 -74.0772 -85.4733 -27.3748 17.0708 272.687 PRESSAVG: 2797000 -10.0699 1.35456 7.83638 1.35456 22.0348 -7.01119 7.83638 -7.01118 -2.81946 GPRESSAVG: 2797000 -9.82222 1.2094 7.83749 1.0878 21.7943 -6.93802 7.60556 -7.48971 -2.69277 TIMING: 2797000 CPU: 7365.28, 0.0026018/step Wall: 7365.28, 0.0026018/step, 5.20576 hours remaining, 211.058594 MB of memory in use. ENERGY: 2797000 674.4837 1893.1885 1839.4591 114.5527 -213356.7233 18321.9847 0.0000 0.0000 34495.6995 -156017.3551 298.6319 -190513.0546 -155926.5498 297.8495 76.1854 108.4668 561366.4071 3.0485 3.0931 PRESSURE: 2798000 21.1715 -90.6094 19.7073 -90.6091 48.5468 81.0844 19.7062 81.0827 27.1963 GPRESSURE: 2798000 8.2088 -66.456 27.0634 -85.0393 107.979 83.0865 28.5197 72.3027 69.6915 PRESSAVG: 2798000 -15.1132 39.9338 -9.58978 39.9337 35.4588 -11.3904 -9.58982 -11.3903 -13.4306 GPRESSAVG: 2798000 -15.1497 39.7508 -9.65545 40.1611 35.4921 -11.2486 -9.30809 -11.4981 -13.4641 TIMING: 2798000 CPU: 7367.87, 0.00259031/step Wall: 7367.87, 0.00259031/step, 5.18206 hours remaining, 211.058594 MB of memory in use. ENERGY: 2798000 662.7399 1891.8545 1822.6318 103.5559 -213618.7338 18565.4021 0.0000 0.0000 34674.7481 -155897.8016 300.1820 -190572.5497 -155804.0263 298.8573 32.3049 61.9599 562719.9667 2.3050 2.2928 PRESSURE: 2799000 -99.9484 -187.589 -67.0475 -187.589 -1.22114 -31.618 -67.0486 -31.6199 58.4424 GPRESSURE: 2799000 -65.0169 -246.512 -48.8304 -171.656 57.1182 -18.71 -109.71 -122.533 73.0823 PRESSAVG: 2799000 -36.2987 -40.2 -32.4639 -40.2 9.43978 23.987 -32.4639 23.987 31.9751 GPRESSAVG: 2799000 -36.3195 -39.8268 -32.3361 -40.1749 9.5178 23.7504 -32.4685 24.1151 31.9248 TIMING: 2799000 CPU: 7370.46, 0.0025879/step Wall: 7370.46, 0.0025879/step, 5.17652 hours remaining, 211.058594 MB of memory in use. ENERGY: 2799000 616.0150 1917.5735 1861.4424 103.8904 -213293.2367 18148.1757 0.0000 0.0000 34565.9909 -156080.1487 299.2404 -190646.1396 -155987.2238 298.4405 -14.2424 21.7279 561633.5690 1.7054 1.7077 PRESSURE: 2800000 120.451 43.8155 179.613 43.8145 28.4325 -28.8677 179.614 -28.8678 -30.9938 GPRESSURE: 2800000 170.021 42.5127 154.885 55.2425 32.7569 -29.7432 160.585 -48.1527 24.7759 PRESSAVG: 2800000 -22.1355 -4.26525 -2.80714 -4.26524 -9.02324 -13.962 -2.80713 -13.962 51.2554 GPRESSAVG: 2800000 -22.2204 -4.11888 -2.83971 -4.38755 -8.99698 -14.2586 -2.81342 -13.6391 51.3344 TIMING: 2800000 CPU: 7373.05, 0.00258448/step Wall: 7373.05, 0.00258448/step, 5.16897 hours remaining, 211.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800000 641.6095 1932.8163 1847.7527 115.0472 -213222.1433 18258.2115 0.0000 0.0000 34236.0428 -156190.6633 296.3841 -190426.7061 -156091.6035 298.4335 39.2966 75.8512 561107.6297 6.6989 6.7057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2800000 WRITING COORDINATES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7377.27 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7377.27 LDB: =============== DONE WITH MIGRATION ================ 7377.27 LDB: ============= START OF LOAD BALANCING ============== 7377.53 LDB: Largest compute 5796 load 0.025587 is 21.3% of average load 0.120375 LDB: Average compute 0.001358 is 1.1% of average load 0.120375 LDB: TIME 7377.53 LOAD: AVG 0.120375 MAX 0.170192 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.031 MB LDB: TIME 7377.53 LOAD: AVG 0.120375 MAX 0.170192 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 7377.53 LOAD: AVG 0.120375 MAX 0.170192 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: ============== END OF LOAD BALANCING =============== 7377.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7377.54 PRESSURE: 2801000 12.9584 42.1371 -12.8732 42.1375 -110.958 -203.092 -12.874 -203.092 -30.4911 GPRESSURE: 2801000 58.3399 46.9854 -4.42823 -1.02852 -59.4893 -141.117 145.748 -159.908 -35.9933 PRESSAVG: 2801000 5.56416 -6.52495 1.29348 -6.52494 -5.85232 -3.02756 1.29347 -3.02754 23.253 GPRESSAVG: 2801000 5.73022 -6.2392 1.2052 -6.61029 -5.88079 -2.13489 1.35124 -3.76988 23.0971 TIMING: 2801000 CPU: 7375.73, 0.00268197/step Wall: 7375.73, 0.00268197/step, 5.3632 hours remaining, 211.332031 MB of memory in use. ENERGY: 2801000 631.7406 1814.0559 1859.6895 105.3951 -213253.4719 18108.4625 0.0000 0.0000 34506.9787 -156227.1494 298.7296 -190734.1281 -156123.2481 297.6323 -42.8301 -12.3809 561362.7085 7.6549 7.6488 PRESSURE: 2802000 6.07217 7.43739 12.9637 7.43666 -152.795 -50.1132 12.9638 -50.1135 -113.893 GPRESSURE: 2802000 88.2378 62.1905 5.41978 26.9513 -123.903 -144.713 18.1748 -0.3883 -120.86 PRESSAVG: 2802000 -10.0496 -5.84607 15.6926 -5.84608 -9.13065 0.166959 15.6925 0.166993 10.6839 GPRESSAVG: 2802000 -10.1432 -6.0496 16.0491 -5.24322 -9.15867 -0.357672 15.3569 0.84331 10.824 TIMING: 2802000 CPU: 7378.31, 0.00258602/step Wall: 7378.31, 0.00258602/step, 5.1706 hours remaining, 211.332031 MB of memory in use. ENERGY: 2802000 634.0889 1920.9327 1860.4074 107.2437 -213272.6994 18194.0841 0.0000 0.0000 34389.2490 -156166.6936 297.7104 -190555.9427 -156069.5652 297.4378 -86.8720 -52.1752 562474.9280 -2.8321 -2.8259 PRESSURE: 2803000 278.095 -4.99851 -78.1229 -4.9979 64.6375 -64.6803 -78.1219 -64.6793 -22.5095 GPRESSURE: 2803000 316.661 9.61336 -75.6767 -50.6764 75.414 -53.4756 -23.3065 -37.1481 30.6595 PRESSAVG: 2803000 -16.2808 4.94442 14.8053 4.94438 8.71552 25.4829 14.8053 25.4828 -5.61873 GPRESSAVG: 2803000 -16.3093 5.14276 14.6215 4.02437 8.78302 25.8222 14.5244 25.1943 -5.28344 TIMING: 2803000 CPU: 7380.91, 0.00259214/step Wall: 7380.91, 0.00259214/step, 5.18213 hours remaining, 211.332031 MB of memory in use. ENERGY: 2803000 630.7110 1869.0225 1865.6516 122.0798 -213385.8489 18466.4856 0.0000 0.0000 34496.6241 -155935.2743 298.6399 -190431.8984 -155850.3253 298.1430 106.7412 140.9115 561575.8755 -4.3947 -4.2699 PRESSURE: 2804000 147.509 -180.585 -80.7223 -180.585 348.149 -31.692 -80.7227 -31.6932 200.312 GPRESSURE: 2804000 185.936 -95.6203 -160.091 -182.197 345.62 -58.2627 -93.0487 77.8701 263.957 PRESSAVG: 2804000 -5.60664 -37.9601 1.2816 -37.96 9.1636 -3.50055 1.2816 -3.50057 5.16559 GPRESSAVG: 2804000 -5.38697 -38.1163 0.905541 -38.0605 9.40082 -3.92721 1.80906 -3.68489 4.99258 TIMING: 2804000 CPU: 7383.5, 0.00258926/step Wall: 7383.5, 0.00258926/step, 5.17565 hours remaining, 211.332031 MB of memory in use. ENERGY: 2804000 626.8656 1913.8556 1842.6442 111.0843 -213454.4495 18502.9383 0.0000 0.0000 34534.4788 -155922.5828 298.9676 -190457.0616 -155828.5030 298.5237 231.9898 265.1708 561251.7956 2.9075 3.0021 LDB: ============= START OF LOAD BALANCING ============== 7387.64 LDB: ============== END OF LOAD BALANCING =============== 7387.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7387.64 LDB: ============= START OF LOAD BALANCING ============== 7387.9 LDB: Largest compute 5796 load 0.025797 is 21.5% of average load 0.120237 LDB: Average compute 0.001363 is 1.1% of average load 0.120237 LDB: TIME 7387.9 LOAD: AVG 0.120237 MAX 0.169775 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 7387.9 LOAD: AVG 0.120237 MAX 0.169775 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 7387.91 LOAD: AVG 0.120237 MAX 0.169775 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7387.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7387.91 PRESSURE: 2805000 -218.789 273.196 -28.7127 273.197 0.764008 -174.755 -28.713 -174.756 78.1705 GPRESSURE: 2805000 -142.686 191.503 -15.7005 377.448 24.3751 -152.843 33.8621 -168.759 86.7734 PRESSAVG: 2805000 18.683 -15.3179 -31.3391 -15.3179 -0.782086 -22.4366 -31.3392 -22.4366 -26.8332 GPRESSAVG: 2805000 18.4438 -15.1366 -30.6347 -15.0079 -0.601679 -22.3728 -31.3897 -22.0868 -26.8332 TIMING: 2805000 CPU: 7386.1, 0.00260869/step Wall: 7386.1, 0.00260869/step, 5.21375 hours remaining, 211.839844 MB of memory in use. ENERGY: 2805000 693.9343 1941.7224 1866.6675 112.6752 -212765.6161 18172.9440 0.0000 0.0000 34182.5323 -155795.1405 295.9208 -189977.6728 -155698.8518 298.9204 -46.6181 -10.5124 561345.0287 -2.9774 -2.9970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2805000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2805000 WRITING COORDINATES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2806000 -76.1964 144.999 -32.7697 144.999 191.368 -13.4779 -32.7701 -13.4745 -162.471 GPRESSURE: 2806000 -23.1663 204.366 -92.5307 153.198 195.83 -26.088 -109.523 -23.4487 -117.153 PRESSAVG: 2806000 -24.4596 24.8424 15.3925 24.8424 0.41306 10.6928 15.3925 10.6928 11.3325 GPRESSAVG: 2806000 -24.4588 24.4566 15.7271 25.3328 0.201035 11.252 15.5043 10.5192 11.3912 TIMING: 2806000 CPU: 7388.71, 0.00261059/step Wall: 7388.71, 0.00261059/step, 5.21683 hours remaining, 211.839844 MB of memory in use. ENERGY: 2806000 625.9185 1876.1846 1830.6921 103.3791 -213073.9748 18193.2659 0.0000 0.0000 34930.2207 -155514.3138 302.3936 -190444.5345 -155417.6199 299.6231 -15.7665 18.5035 561708.1064 -4.2380 -4.2889 PRESSURE: 2807000 63.679 -125.269 -17.1792 -125.27 -56.3759 -36.6527 -17.1781 -36.6531 35.7013 GPRESSURE: 2807000 132.895 -97.9451 -62.6864 -142.22 -36.6349 -71.0366 -13.1712 -17.1344 43.4301 PRESSAVG: 2807000 -13.6323 0.0555327 -5.02219 0.055531 20.2699 -8.83942 -5.02217 -8.83946 7.51019 GPRESSAVG: 2807000 -13.7248 -0.0363083 -5.2755 0.319695 20.8097 -9.30862 -5.03283 -8.46482 7.35447 TIMING: 2807000 CPU: 7391.31, 0.00259417/step Wall: 7391.31, 0.00259417/step, 5.18329 hours remaining, 212.097656 MB of memory in use. ENERGY: 2807000 625.5815 1880.2026 1855.6749 117.4175 -212528.6941 18124.0924 0.0000 0.0000 34602.9615 -155322.7638 299.5605 -189925.7252 -155226.1647 299.9457 14.3348 46.5633 563972.1769 4.7159 4.8131 PRESSURE: 2808000 8.27017 149.587 -87.6713 149.586 -58.9422 19.8054 -87.6716 19.8051 -36.009 GPRESSURE: 2808000 -48.6708 162.6 -32.1441 119.342 -4.70017 22.4045 -166.809 47.8031 63.745 PRESSAVG: 2808000 -4.82979 48.4015 7.42721 48.4015 -8.38727 -17.0539 7.4272 -17.0539 9.3214 GPRESSAVG: 2808000 -4.91169 48.308 7.48527 48.0849 -8.51439 -16.645 7.34489 -17.3367 9.55635 TIMING: 2808000 CPU: 7393.9, 0.00259459/step Wall: 7393.9, 0.00259459/step, 5.18342 hours remaining, 212.097656 MB of memory in use. ENERGY: 2808000 662.0882 1917.7173 1825.9843 101.8052 -213260.5561 18404.8523 0.0000 0.0000 34490.3602 -155857.7485 298.5857 -190348.1087 -155761.1164 299.1219 -28.8937 3.4580 562813.7528 -1.2986 -1.2899 LDB: ============= START OF LOAD BALANCING ============== 7398.04 LDB: ============== END OF LOAD BALANCING =============== 7398.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7398.05 LDB: ============= START OF LOAD BALANCING ============== 7398.31 LDB: Largest compute 5796 load 0.025293 is 21.0% of average load 0.120296 LDB: Average compute 0.001360 is 1.1% of average load 0.120296 LDB: TIME 7398.31 LOAD: AVG 0.120296 MAX 0.169745 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 7398.31 LOAD: AVG 0.120296 MAX 0.169745 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 7398.31 LOAD: AVG 0.120296 MAX 0.169745 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7398.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7398.32 PRESSURE: 2809000 47.3835 -29.7072 -59.2544 -29.7073 -11.6096 -20.2004 -59.2548 -20.201 -107.546 GPRESSURE: 2809000 67.4802 -51.4914 112.163 -46.956 -25.7852 -11.7382 -93.7009 -49.0907 -11.1569 PRESSAVG: 2809000 18.2008 -7.12947 2.35421 -7.12944 -15.9704 -9.7723 2.35422 -9.77233 -10.8801 GPRESSAVG: 2809000 18.467 -7.1193 2.27496 -6.80259 -16.0346 -9.81646 2.39628 -9.87975 -10.9598 TIMING: 2809000 CPU: 7396.51, 0.00260626/step Wall: 7396.51, 0.00260626/step, 5.206 hours remaining, 211.527344 MB of memory in use. ENERGY: 2809000 624.4907 1936.5946 1842.2600 115.4705 -212410.9153 17795.0216 0.0000 0.0000 34347.7347 -155749.3433 297.3510 -190097.0780 -155656.2135 298.7223 -23.9239 10.1794 562068.1535 -2.8832 -2.8425 PRESSURE: 2810000 138.113 -88.191 108.91 -88.1915 142.04 -51.538 108.909 -51.5376 54.4505 GPRESSURE: 2810000 204.788 -57.3007 44.5546 -122.66 175.245 -132.419 82.3512 -36.5399 48.5142 PRESSAVG: 2810000 2.3201 22.8611 -1.56098 22.8611 17.5357 -24.0098 -1.56102 -24.0098 -3.44093 GPRESSAVG: 2810000 1.93905 23.148 -1.57112 22.5352 17.4639 -24.0219 -1.6569 -23.5503 -3.33911 TIMING: 2810000 CPU: 7399.11, 0.00259599/step Wall: 7399.11, 0.00259599/step, 5.18478 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810000 621.4917 1882.0391 1828.6229 127.3107 -212832.7668 18255.1873 0.0000 0.0000 34246.0228 -155872.0922 296.4705 -190118.1150 -155782.8586 299.0085 111.5346 142.8491 561636.0222 5.4716 5.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2810000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2810000 WRITING COORDINATES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2811000 245.925 55.9653 -84.2315 55.9642 265.732 12.5526 -84.2323 12.5545 -47.8454 GPRESSURE: 2811000 238.519 -61.6014 -153.901 103.737 259.53 -36.3223 -18.3621 44.2709 51.3369 PRESSAVG: 2811000 -9.86271 -27.3448 -29.4963 -27.3448 39.8511 -15.9988 -29.4963 -15.9988 -28.1666 GPRESSAVG: 2811000 -9.6971 -27.4507 -29.2561 -26.9341 39.7543 -15.8757 -29.8521 -15.8199 -28.1361 TIMING: 2811000 CPU: 7401.72, 0.0026187/step Wall: 7401.72, 0.0026187/step, 5.22941 hours remaining, 211.527344 MB of memory in use. ENERGY: 2811000 620.5824 1864.0775 1845.4985 111.0462 -213142.7199 18520.0477 0.0000 0.0000 34515.0809 -155666.3866 298.7997 -190181.4675 -155573.6207 299.3452 154.6039 183.1286 563024.8703 0.6072 0.6404 PRESSURE: 2812000 -113.789 -64.8168 101.977 -64.8183 -119.376 -22.4181 101.977 -22.4169 144.265 GPRESSURE: 2812000 -32.261 -71.2756 56.3608 -13.8355 -102.883 10.8453 91.4362 -121.221 136.631 PRESSAVG: 2812000 12.3379 8.08145 -5.03088 8.08145 -25.0704 -9.27129 -5.0309 -9.27129 6.09319 GPRESSAVG: 2812000 12.6265 8.05066 -5.17037 7.68163 -25.1185 -9.28275 -4.68215 -9.56632 6.00599 TIMING: 2812000 CPU: 7404.32, 0.00259451/step Wall: 7404.32, 0.00259451/step, 5.18038 hours remaining, 211.527344 MB of memory in use. ENERGY: 2812000 648.3027 1893.3659 1842.1142 95.9681 -212798.8413 17935.7816 0.0000 0.0000 34640.4993 -155742.8094 299.8855 -190383.3087 -155639.0116 299.4629 -29.6336 0.4958 560973.7687 -2.2131 -2.1620 LDB: ============= START OF LOAD BALANCING ============== 7408.46 LDB: ============== END OF LOAD BALANCING =============== 7408.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7408.46 LDB: ============= START OF LOAD BALANCING ============== 7408.72 LDB: Largest compute 5796 load 0.026154 is 21.8% of average load 0.120193 LDB: Average compute 0.001359 is 1.1% of average load 0.120193 LDB: TIME 7408.72 LOAD: AVG 0.120193 MAX 0.171031 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.711 MB LDB: TIME 7408.73 LOAD: AVG 0.120193 MAX 0.171031 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.711 MB LDB: TIME 7408.73 LOAD: AVG 0.120193 MAX 0.171031 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7408.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7408.73 PRESSURE: 2813000 261.732 89.8127 -24.3323 89.8125 313.671 126.941 -24.3317 126.94 181.368 GPRESSURE: 2813000 333.761 114.761 -15.1218 56.822 370.005 97.8908 -49.2287 118.54 146.549 PRESSAVG: 2813000 -0.535484 -10.0868 -3.08154 -10.0868 9.5318 -8.75704 -3.08154 -8.75701 -6.24128 GPRESSAVG: 2813000 -0.490103 -9.84301 -2.96078 -9.78724 9.86416 -8.57748 -3.24199 -8.94076 -6.39382 TIMING: 2813000 CPU: 7406.92, 0.00260204/step Wall: 7406.92, 0.00260204/step, 5.19469 hours remaining, 210.246094 MB of memory in use. ENERGY: 2813000 607.6908 1964.0702 1857.7276 103.5370 -212914.7573 18450.5210 0.0000 0.0000 34540.2963 -155390.9144 299.0180 -189931.2107 -155299.3105 299.3304 252.2568 283.4381 562953.8570 0.9183 0.9934 PRESSURE: 2814000 269.593 -103.643 3.77085 -103.644 273.956 -185.153 3.77042 -185.153 334.156 GPRESSURE: 2814000 291.755 -66.3725 6.38797 -92.8845 283.384 -215.578 13.4035 -215.619 394.656 PRESSAVG: 2814000 21.4541 -0.104568 69.2946 -0.104619 4.87292 -12.0343 69.2946 -12.0342 -19.3818 GPRESSAVG: 2814000 21.7975 0.434882 69.1189 -0.523584 4.64864 -12.5654 69.4507 -11.2694 -19.306 TIMING: 2814000 CPU: 7409.51, 0.00258495/step Wall: 7409.51, 0.00258495/step, 5.15985 hours remaining, 210.449219 MB of memory in use. ENERGY: 2814000 649.2937 1918.8541 1846.6870 121.7433 -213512.3567 18560.6817 0.0000 0.0000 34588.9805 -155826.1164 299.4395 -190415.0969 -155733.1331 299.0172 292.5685 323.2649 561083.9243 2.3151 2.3800 PRESSURE: 2815000 -273.04 38.842 -38.3607 38.8413 -47.081 -109.928 -38.3618 -109.927 195.587 GPRESSURE: 2815000 -229.037 -30.2758 -75.7752 17.4197 -3.76748 -175.776 26.1653 -11.2029 195.561 PRESSAVG: 2815000 -2.89153 -40.1885 14.2656 -40.1885 8.81633 1.73988 14.2655 1.73986 -8.32367 GPRESSAVG: 2815000 -3.20605 -40.5306 13.9726 -39.8874 9.09834 2.03383 14.4631 1.31713 -8.14173 TIMING: 2815000 CPU: 7412.09, 0.00257926/step Wall: 7412.09, 0.00257926/step, 5.14777 hours remaining, 210.449219 MB of memory in use. ENERGY: 2815000 642.4616 1861.7894 1829.5269 102.5744 -213204.5812 18304.2207 0.0000 0.0000 34628.3033 -155835.7049 299.7799 -190464.0082 -155744.0493 298.6372 -41.5112 -12.4145 561550.7012 -0.7996 -0.7498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2815000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2815000 WRITING COORDINATES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2816000 138.252 -50.4434 36.7525 -50.4433 179.559 120.074 36.7511 120.073 224.171 GPRESSURE: 2816000 190.051 -14.4866 51.8006 -41.7794 191.477 118.299 44.1303 110.671 259.834 PRESSAVG: 2816000 -18.6149 -15.2211 5.05182 -15.2211 -27.1067 11.0585 5.05184 11.0586 36.873 GPRESSAVG: 2816000 -18.3852 -15.1962 5.10426 -15.4781 -27.4118 10.9124 5.62075 11.2029 36.9515 TIMING: 2816000 CPU: 7414.75, 0.00266847/step Wall: 7414.75, 0.00266847/step, 5.32508 hours remaining, 210.449219 MB of memory in use. ENERGY: 2816000 637.5568 1911.2767 1850.0896 101.7416 -213036.3163 18544.3380 0.0000 0.0000 34363.3028 -155628.0107 297.4858 -189991.3136 -155530.5255 299.5218 180.6610 213.7871 563099.1782 -2.9495 -2.9485 LDB: ============= START OF LOAD BALANCING ============== 7418.89 LDB: ============== END OF LOAD BALANCING =============== 7418.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7418.89 LDB: ============= START OF LOAD BALANCING ============== 7419.16 LDB: Largest compute 5796 load 0.025632 is 21.3% of average load 0.120386 LDB: Average compute 0.001358 is 1.1% of average load 0.120386 LDB: TIME 7419.16 LOAD: AVG 0.120386 MAX 0.170082 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 7419.16 LOAD: AVG 0.120386 MAX 0.170082 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 7419.16 LOAD: AVG 0.120386 MAX 0.170082 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7419.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7419.17 PRESSURE: 2817000 0.832748 -48.5376 175.132 -48.5382 -51.3373 138.136 175.133 138.137 324.683 GPRESSURE: 2817000 -5.8577 2.60095 198.078 -69.0074 12.9653 234.325 212.366 144.671 365.07 PRESSAVG: 2817000 -13.1352 28.1155 -8.12544 28.1154 -18.1515 -18.1717 -8.12546 -18.1717 33.0827 GPRESSAVG: 2817000 -12.9623 28.4174 -7.50247 28.1769 -18.226 -18.2613 -8.53526 -18.14 33.0847 TIMING: 2817000 CPU: 7417.36, 0.00260852/step Wall: 7417.36, 0.00260852/step, 5.20472 hours remaining, 210.757812 MB of memory in use. ENERGY: 2817000 645.6651 1876.1928 1827.1449 115.9620 -213123.6982 18313.6177 0.0000 0.0000 34643.0942 -155702.0214 299.9079 -190345.1156 -155600.8919 299.0996 91.3929 124.0592 563056.7873 0.5987 0.6322 PRESSURE: 2818000 -141.05 11.7068 -54.8208 11.7072 129.677 48.3491 -54.8219 48.3502 224.982 GPRESSURE: 2818000 -48.5549 -45.5819 -26.6797 36.7338 57.9154 80.6499 -84.2465 121.473 300.147 PRESSAVG: 2818000 -10.2258 28.3948 3.45412 28.3947 12.6209 7.94413 3.45411 7.9442 1.04493 GPRESSAVG: 2818000 -10.2906 28.2978 3.18126 28.2811 13.0561 7.85488 3.16215 8.065 0.881126 TIMING: 2818000 CPU: 7419.96, 0.00259392/step Wall: 7419.96, 0.00259392/step, 5.17487 hours remaining, 210.757812 MB of memory in use. ENERGY: 2818000 659.4471 1881.7739 1863.9901 102.4559 -213270.7190 18506.4289 0.0000 0.0000 34569.1587 -155687.4645 299.2679 -190256.6232 -155596.6684 299.2102 71.2032 103.1692 561398.5255 1.1467 1.2155 PRESSURE: 2819000 -23.0412 154.803 47.5819 154.803 85.64 14.6523 47.5838 14.6518 39.3593 GPRESSURE: 2819000 19.1455 110.005 103.223 133.664 120.418 42.852 61.3553 -22.0767 69.9438 PRESSAVG: 2819000 -10.7149 18.4643 -4.20577 18.4643 -22.7113 33.1015 -4.20577 33.1015 36.5306 GPRESSAVG: 2819000 -10.5291 18.0743 -3.91032 18.278 -22.6482 33.2232 -4.05376 32.7553 36.5908 TIMING: 2819000 CPU: 7422.55, 0.00259298/step Wall: 7422.55, 0.00259298/step, 5.17228 hours remaining, 210.757812 MB of memory in use. ENERGY: 2819000 643.1753 1897.4685 1853.8547 116.0165 -213163.3343 18277.3834 0.0000 0.0000 34690.1831 -155685.2528 300.3156 -190375.4359 -155591.5318 299.3375 33.9860 69.8358 561101.6380 1.0348 1.1378 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2820000 WRITING COORDINATES TO RESTART FILE AT STEP 2820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2820000 -112.594 60.7264 122.062 60.7275 -100.386 -13.2789 122.062 -13.2806 41.879 GPRESSURE: 2820000 -89.9805 80.4018 41.4303 83.5929 -90.7731 48.6173 137.682 13.9344 99.8938 PRESSAVG: 2820000 18.2932 -12.932 4.47836 -12.932 -11.422 17.3073 4.47835 17.3073 3.08706 GPRESSAVG: 2820000 18.1124 -12.9364 4.37668 -12.4744 -11.4239 17.5216 4.41595 17.0506 3.34133 TIMING: 2820000 CPU: 7425.16, 0.00260996/step Wall: 7425.16, 0.00260996/step, 5.20542 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820000 646.0808 1923.4108 1857.5212 98.5003 -213217.2695 18153.5145 0.0000 0.0000 34407.7215 -156130.5205 297.8703 -190538.2419 -156041.7882 298.4724 -57.0334 -26.9533 562221.7701 3.3194 3.3433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2820000 LDB: ============= START OF LOAD BALANCING ============== 7429.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7429.3 LDB: =============== DONE WITH MIGRATION ================ 7429.3 LDB: ============= START OF LOAD BALANCING ============== 7429.56 LDB: Largest compute 5796 load 0.026395 is 22.0% of average load 0.120167 LDB: Average compute 0.001361 is 1.1% of average load 0.120167 LDB: TIME 7429.57 LOAD: AVG 0.120167 MAX 0.16966 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.301 MB LDB: TIME 7429.57 LOAD: AVG 0.120167 MAX 0.16966 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 7429.57 LOAD: AVG 0.120167 MAX 0.16966 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: ============== END OF LOAD BALANCING =============== 7429.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7429.57 PRESSURE: 2821000 -96.2547 64.2964 14.8823 64.2954 -84.1387 111.507 14.8827 111.508 -190.881 GPRESSURE: 2821000 -17.2128 118.722 16.5329 22.9117 -32.6592 141.459 8.27117 93.0508 -218.885 PRESSAVG: 2821000 49.0492 -16.4395 -16.7679 -16.4395 -27.5717 27.8321 -16.768 27.8321 -18.9593 GPRESSAVG: 2821000 49.1721 -16.3369 -16.3074 -17.1439 -27.7088 27.9085 -16.9048 27.368 -18.8864 TIMING: 2821000 CPU: 7427.76, 0.00260555/step Wall: 7427.76, 0.00260555/step, 5.1959 hours remaining, 211.527344 MB of memory in use. ENERGY: 2821000 631.8184 1893.6418 1862.0991 117.0031 -213105.1837 18200.8428 0.0000 0.0000 34597.1502 -155802.6283 299.5102 -190399.7785 -155699.1470 298.7933 -123.7582 -89.5855 563239.3901 0.8394 0.8590 PRESSURE: 2822000 204.361 118.456 71.8718 118.456 202.435 98.1807 71.8717 98.1802 -104.346 GPRESSURE: 2822000 273.525 71.7471 -14.2135 167.701 190.847 114.402 60.8726 139.718 -60.3095 PRESSAVG: 2822000 -33.0282 -10.023 -12.7892 -10.023 29.2188 -15.4276 -12.7891 -15.4276 9.95392 GPRESSAVG: 2822000 -33.2234 -10.2085 -13.0313 -9.22446 29.3529 -15.4886 -13.1518 -15.09 9.90886 TIMING: 2822000 CPU: 7430.36, 0.00259807/step Wall: 7430.36, 0.00259807/step, 5.18026 hours remaining, 211.527344 MB of memory in use. ENERGY: 2822000 654.2830 1890.2505 1854.7592 101.4830 -213479.0609 18492.1156 0.0000 0.0000 34613.1432 -155873.0263 299.6486 -190486.1695 -155781.5639 298.7676 100.8167 134.6875 561803.3191 2.0482 2.0128 PRESSURE: 2823000 -14.7903 47.5345 -138.841 47.5345 -112.763 43.8762 -138.842 43.8753 -83.234 GPRESSURE: 2823000 6.06685 -28.2498 -94.7978 83.4887 -58.8485 135.712 -126.827 -18.8583 -59.4471 PRESSAVG: 2823000 -9.30906 16.7681 -21.411 16.7681 16.8557 26.7399 -21.411 26.7399 -12.1032 GPRESSAVG: 2823000 -9.18046 17.0247 -21.6593 16.3739 16.7699 26.4439 -21.2586 27.5184 -12.1494 TIMING: 2823000 CPU: 7432.96, 0.00259669/step Wall: 7432.96, 0.00259669/step, 5.17679 hours remaining, 211.527344 MB of memory in use. ENERGY: 2823000 652.5427 1905.6879 1856.8350 105.8567 -213148.4027 18246.5898 0.0000 0.0000 34324.2805 -156056.6102 297.1479 -190380.8906 -155960.9553 298.6832 -70.2625 -37.4096 563067.1294 -1.5188 -1.5200 PRESSURE: 2824000 -42.0317 100.239 95.3365 100.239 67.9019 112.916 95.336 112.917 180.942 GPRESSURE: 2824000 42.2534 75.119 51.0398 21.5162 135.208 134.01 79.8159 21.3696 121.113 PRESSAVG: 2824000 40.6225 -27.96 -10.6939 -27.96 -8.99841 1.05482 -10.6939 1.0548 -29.7809 GPRESSAVG: 2824000 40.7125 -27.9046 -11.0262 -28.1616 -8.92 1.38942 -9.95503 0.251893 -29.7421 TIMING: 2824000 CPU: 7435.55, 0.00259183/step Wall: 7435.55, 0.00259183/step, 5.16637 hours remaining, 211.527344 MB of memory in use. ENERGY: 2824000 627.7581 1895.8482 1852.0760 107.6328 -213368.8908 18266.8055 0.0000 0.0000 34248.7021 -156370.0681 296.4936 -190618.7703 -156276.6201 297.4549 68.9374 99.5248 561604.4338 0.6144 0.6835 LDB: ============= START OF LOAD BALANCING ============== 7439.69 LDB: ============== END OF LOAD BALANCING =============== 7439.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7439.7 LDB: ============= START OF LOAD BALANCING ============== 7439.95 LDB: Largest compute 5796 load 0.026128 is 21.7% of average load 0.120205 LDB: Average compute 0.001361 is 1.1% of average load 0.120205 LDB: TIME 7439.96 LOAD: AVG 0.120205 MAX 0.16871 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 7439.96 LOAD: AVG 0.120205 MAX 0.16871 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: TIME 7439.96 LOAD: AVG 0.120205 MAX 0.16871 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7439.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7439.96 PRESSURE: 2825000 -66.7225 87.6722 50.8896 87.6731 -17.9643 -30.3806 50.8891 -30.3786 122.557 GPRESSURE: 2825000 -7.76938 -15.7535 39.2723 102.15 -24.29 -31.9357 171.75 32.6468 184.372 PRESSAVG: 2825000 14.8044 1.48114 -33.5563 1.48117 -13.6485 24.5243 -33.5563 24.5243 11.0111 GPRESSAVG: 2825000 14.8884 1.43387 -33.4693 1.83892 -13.6427 24.671 -33.6553 24.687 11.2055 TIMING: 2825000 CPU: 7438.15, 0.00260358/step Wall: 7438.15, 0.00260358/step, 5.18908 hours remaining, 211.574219 MB of memory in use. ENERGY: 2825000 642.7694 1842.5895 1800.5338 117.3822 -213098.6319 18159.6726 0.0000 0.0000 34632.5748 -155903.1096 299.8169 -190535.6844 -155807.9770 297.8211 12.6233 50.7709 559630.7483 4.0557 4.1504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2825000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2825000 WRITING COORDINATES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2826000 59.9122 84.7561 60.2477 84.756 110.925 12.4161 60.2485 12.4139 183.299 GPRESSURE: 2826000 91.6436 75.5326 127.763 78.225 103.233 73.316 -19.6125 -102.069 250.891 PRESSAVG: 2826000 17.3703 17.321 -6.01709 17.3209 9.75763 23.2154 -6.01707 23.2154 -20.745 GPRESSAVG: 2826000 17.8217 17.4282 -6.40209 16.9416 9.75979 22.8768 -6.35534 22.9392 -20.9384 TIMING: 2826000 CPU: 7440.97, 0.00281716/step Wall: 7440.97, 0.00281716/step, 5.61397 hours remaining, 211.699219 MB of memory in use. ENERGY: 2826000 645.0585 1889.5129 1858.6774 108.5997 -213339.0270 18494.4720 0.0000 0.0000 34584.9473 -155757.7591 299.4045 -190342.7065 -155663.2361 298.6924 118.0454 148.5892 562411.3090 2.1276 2.2144 PRESSURE: 2827000 -93.4565 46.2994 10.6625 46.2979 -151.777 106.856 10.6621 106.856 -149.442 GPRESSURE: 2827000 -60.069 -38.749 -6.18669 6.31601 -83.7807 179.893 72.014 103.331 -153.079 PRESSAVG: 2827000 6.72394 -6.98679 -1 -6.9868 -3.41531 4.55232 -0.99997 4.55228 12.1076 GPRESSAVG: 2827000 6.95411 -7.15529 -0.72329 -6.59035 -3.62247 4.4903 -0.857125 4.90729 12.1654 TIMING: 2827000 CPU: 7443.57, 0.00259752/step Wall: 7443.57, 0.00259752/step, 5.17555 hours remaining, 211.699219 MB of memory in use. ENERGY: 2827000 644.7556 1904.6280 1853.6127 108.3811 -212769.0874 18131.9835 0.0000 0.0000 34190.4376 -155935.2891 295.9892 -190125.7267 -155839.3927 298.6691 -131.5583 -98.9761 563565.8260 5.1387 5.1657 PRESSURE: 2828000 -257.795 47.3067 -63.7034 47.3063 114.972 -55.7763 -63.7038 -55.7771 128 GPRESSURE: 2828000 -205.129 82.9941 -8.09266 -15.0926 119.771 -17.2765 -38.0596 -23.8483 166.523 PRESSAVG: 2828000 -7.13554 13.9566 -0.12404 13.9566 -13.3369 -26.5111 -0.124036 -26.5111 27.5368 GPRESSAVG: 2828000 -7.64555 14.1738 -0.397903 14.1349 -12.9967 -26.3345 -0.194286 -27.0044 27.6205 TIMING: 2828000 CPU: 7446.16, 0.00258612/step Wall: 7446.16, 0.00258612/step, 5.15212 hours remaining, 211.699219 MB of memory in use. ENERGY: 2828000 638.3360 1860.6812 1836.0606 101.5579 -212846.6817 18120.8479 0.0000 0.0000 34821.2093 -155467.9888 301.4499 -190289.1980 -155377.5644 298.8018 -4.9412 27.0548 562625.6636 2.3548 2.3261 LDB: ============= START OF LOAD BALANCING ============== 7450.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7450.3 LDB: =============== DONE WITH MIGRATION ================ 7450.3 LDB: ============= START OF LOAD BALANCING ============== 7450.56 LDB: Largest compute 5796 load 0.027119 is 22.5% of average load 0.120294 LDB: Average compute 0.001365 is 1.1% of average load 0.120294 LDB: TIME 7450.56 LOAD: AVG 0.120294 MAX 0.169832 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.25 MB LDB: TIME 7450.56 LOAD: AVG 0.120294 MAX 0.169832 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: TIME 7450.56 LOAD: AVG 0.120294 MAX 0.169832 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7450.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7450.57 PRESSURE: 2829000 -10.9199 -96.8492 47.87 -96.8485 208.391 22.588 47.8703 22.5881 111.997 GPRESSURE: 2829000 33.5207 -119.086 -2.78773 -21.4856 227.601 47.0397 56.5617 -78.231 148.482 PRESSAVG: 2829000 -13.152 6.89039 10.8584 6.89042 10.5083 -15.9308 10.8584 -15.9308 -2.61991 GPRESSAVG: 2829000 -12.8004 7.4965 10.7005 6.6993 10.2965 -16.2759 10.8032 -15.9926 -2.70506 TIMING: 2829000 CPU: 7448.77, 0.0026119/step Wall: 7448.77, 0.0026119/step, 5.20276 hours remaining, 211.527344 MB of memory in use. ENERGY: 2829000 609.2444 1910.3315 1825.7089 114.4545 -213281.4355 18439.1045 0.0000 0.0000 34647.3468 -155735.2449 299.9447 -190382.5917 -155643.5741 299.3748 103.1561 136.5348 561636.4746 -1.7545 -1.7363 PRESSURE: 2830000 21.4486 -170.926 104.371 -170.927 76.0619 -112.139 104.37 -112.141 -133.061 GPRESSURE: 2830000 32.7316 -191.465 82.6259 -137.538 124.31 35.9636 74.662 -197.055 -103.46 PRESSAVG: 2830000 -6.15019 2.00511 -16.5152 2.00508 27.9233 3.53458 -16.5152 3.53453 -21.7458 GPRESSAVG: 2830000 -6.20378 1.58092 -16.1907 2.3135 28.0618 3.73944 -16.6083 3.92837 -21.8153 TIMING: 2830000 CPU: 7451.36, 0.00259121/step Wall: 7451.36, 0.00259121/step, 5.16082 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830000 624.3413 1909.0808 1836.7234 122.0869 -213014.9827 18189.1371 0.0000 0.0000 34659.4150 -155674.1982 300.0492 -190333.6132 -155575.9297 299.4700 -11.8502 17.8606 561830.3007 0.0091 0.0143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2830000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2830000 WRITING COORDINATES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2831000 -119.213 81.5551 7.10625 81.5551 -15.501 -137.648 7.10704 -137.648 155.976 GPRESSURE: 2831000 -95.0582 102.178 -25.6907 71.9405 25.4583 -188.146 -9.39213 -169.701 194.222 PRESSAVG: 2831000 9.94518 -2.50686 28.236 -2.50683 20.8377 -23.3595 28.236 -23.3594 -33.807 GPRESSAVG: 2831000 9.90387 -2.55137 27.9619 -2.95622 20.7012 -23.1551 28.2045 -23.4953 -33.7854 TIMING: 2831000 CPU: 7454.03, 0.0026734/step Wall: 7454.03, 0.0026734/step, 5.32378 hours remaining, 211.527344 MB of memory in use. ENERGY: 2831000 617.7767 1867.1002 1841.3461 99.9515 -212807.6320 18204.8850 0.0000 0.0000 34699.8943 -155476.6781 300.3997 -190176.5724 -155384.7243 299.6981 7.0873 41.5408 562261.9683 -1.0081 -1.0601 PRESSURE: 2832000 189.799 -68.8203 -8.80343 -68.8218 -117.944 -120.274 -8.8024 -120.272 87.2414 GPRESSURE: 2832000 219.682 -84.5043 -30.0749 -27.6647 -56.5206 21.1187 89.8826 -165.184 98.5245 PRESSAVG: 2832000 17.109 20.7873 6.12621 20.7873 3.95022 -11.2834 6.12619 -11.2835 -10.7875 GPRESSAVG: 2832000 16.947 21.0332 6.44133 20.7728 3.89599 -11.1178 6.28393 -11.351 -10.8042 TIMING: 2832000 CPU: 7456.63, 0.00259601/step Wall: 7456.63, 0.00259601/step, 5.16895 hours remaining, 211.527344 MB of memory in use. ENERGY: 2832000 645.8190 1866.1351 1863.1839 106.1639 -212558.6394 18179.2268 0.0000 0.0000 34410.3463 -155487.7645 297.8930 -189898.1108 -155393.2768 299.7173 53.0322 87.2287 563667.7329 3.4239 3.3463 LDB: ============= START OF LOAD BALANCING ============== 7460.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7460.77 LDB: =============== DONE WITH MIGRATION ================ 7460.77 LDB: ============= START OF LOAD BALANCING ============== 7461.03 LDB: Largest compute 5796 load 0.026294 is 21.9% of average load 0.120193 LDB: Average compute 0.001364 is 1.1% of average load 0.120193 LDB: TIME 7461.04 LOAD: AVG 0.120193 MAX 0.16799 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 7461.04 LOAD: AVG 0.120193 MAX 0.16799 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 7461.04 LOAD: AVG 0.120193 MAX 0.16799 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7461.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7461.04 PRESSURE: 2833000 -32.86 -4.46517 135.644 -4.46512 -41.6941 -105.332 135.645 -105.333 96.3963 GPRESSURE: 2833000 -48.6498 -3.96471 113.786 60.7015 28.4992 -166.613 116.434 -40.0577 136.653 PRESSAVG: 2833000 -7.36168 -43.4098 12.0252 -43.4099 -28.1042 -15.2172 12.0252 -15.2172 37.2545 GPRESSAVG: 2833000 -7.4229 -43.4896 11.6693 -43.2272 -28.0851 -15.5317 12.1719 -15.1509 37.119 TIMING: 2833000 CPU: 7459.23, 0.00260418/step Wall: 7459.23, 0.00260418/step, 5.18448 hours remaining, 210.687500 MB of memory in use. ENERGY: 2833000 683.1694 1870.6787 1865.4955 106.4685 -212916.6928 18248.6432 0.0000 0.0000 34774.9477 -155367.2898 301.0494 -190142.2375 -155272.6921 300.5368 7.2807 38.8341 561931.5007 0.5962 0.5370 PRESSURE: 2834000 -149.112 138.726 22.9094 138.725 24.9705 -12.6432 22.9094 -12.6429 -252.624 GPRESSURE: 2834000 -127.739 177.16 11.1265 177.883 37.0891 5.28031 94.7134 15.3727 -185.696 PRESSAVG: 2834000 7.84128 -2.14287 17.0587 -2.14286 -39.9522 -38.4742 17.0587 -38.4742 32.2337 GPRESSAVG: 2834000 8.06257 -2.00647 17.1738 -2.26489 -40.0816 -38.6176 16.7701 -38.7576 32.1959 TIMING: 2834000 CPU: 7461.83, 0.00259715/step Wall: 7461.83, 0.00259715/step, 5.16978 hours remaining, 210.687500 MB of memory in use. ENERGY: 2834000 677.0667 1900.2666 1854.4330 107.8225 -212702.3444 17990.4429 0.0000 0.0000 34654.7468 -155517.5658 300.0088 -190172.3126 -155418.8084 299.5864 -125.5883 -92.1153 561844.1864 0.0409 0.0590 PRESSURE: 2835000 26.5807 37.6192 -17.364 37.6192 92.9702 25.9708 -17.3645 25.9716 134.033 GPRESSURE: 2835000 90.5053 82.1693 44.8211 -27.2053 108.244 -77.5522 -66.5496 99.1855 130.889 PRESSAVG: 2835000 15.3885 -18.9553 4.39194 -18.9553 3.71324 -19.3939 4.39193 -19.3939 -16.9899 GPRESSAVG: 2835000 15.4153 -19.0798 4.58313 -19.0319 3.66977 -19.2501 4.10616 -19.2812 -16.9098 TIMING: 2835000 CPU: 7464.42, 0.0025922/step Wall: 7464.42, 0.0025922/step, 5.1592 hours remaining, 210.687500 MB of memory in use. ENERGY: 2835000 639.9306 1907.5755 1860.6574 116.7302 -213104.9887 18368.3458 0.0000 0.0000 34738.7987 -155472.9505 300.7364 -190211.7491 -155379.6288 299.7363 84.5278 109.8791 562727.2968 0.7040 0.7251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2835000 WRITING VELOCITIES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2835000 WRITING COORDINATES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2836000 -315.91 -103.174 -110.992 -103.175 -60.583 -63.431 -110.992 -63.4317 -278.331 GPRESSURE: 2836000 -250.892 -133.714 54.9355 -85.7166 -55.5202 -54.7858 -191.382 -29.8164 -252.382 PRESSAVG: 2836000 27.6909 -6.08288 -5.88379 -6.08286 -17.4088 -16.4787 -5.88381 -16.4787 -2.09057 GPRESSAVG: 2836000 27.5506 -6.20467 -5.97584 -5.86439 -17.2364 -16.5703 -5.64085 -16.5522 -1.92363 TIMING: 2836000 CPU: 7467.08, 0.00265973/step Wall: 7467.08, 0.00265973/step, 5.29285 hours remaining, 210.687500 MB of memory in use. ENERGY: 2836000 646.3253 1844.4517 1832.4908 105.4398 -212139.5763 17600.3022 0.0000 0.0000 34626.1575 -155484.4090 299.7613 -190110.5665 -155386.0877 299.9343 -218.2744 -186.2648 562314.3016 2.7305 2.7969 LDB: ============= START OF LOAD BALANCING ============== 7471.22 LDB: ============== END OF LOAD BALANCING =============== 7471.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7471.22 LDB: ============= START OF LOAD BALANCING ============== 7471.49 LDB: Largest compute 5796 load 0.025763 is 21.4% of average load 0.120286 LDB: Average compute 0.001366 is 1.1% of average load 0.120286 LDB: TIME 7471.49 LOAD: AVG 0.120286 MAX 0.169409 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 7471.49 LOAD: AVG 0.120286 MAX 0.169409 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 7471.49 LOAD: AVG 0.120286 MAX 0.169409 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: ============== END OF LOAD BALANCING =============== 7471.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7471.5 PRESSURE: 2837000 57.5884 56.0374 -3.60576 56.038 -270.244 23.5551 -3.60567 23.5567 -221.98 GPRESSURE: 2837000 74.451 -48.2122 46.2639 62.2283 -194.79 25.1817 -56.5924 -51.0322 -196.556 PRESSAVG: 2837000 -38.2839 -30.0051 -1.58578 -30.0051 32.0174 -19.2116 -1.58576 -19.2116 7.96817 GPRESSAVG: 2837000 -38.3955 -30.293 -1.60788 -29.9338 32.1739 -18.8834 -1.82179 -19.5016 8.07312 TIMING: 2837000 CPU: 7469.69, 0.00260788/step Wall: 7469.69, 0.00260788/step, 5.18896 hours remaining, 211.785156 MB of memory in use. ENERGY: 2837000 682.8616 1875.8410 1842.4909 104.8169 -212550.5934 18074.0098 0.0000 0.0000 34409.7899 -155560.7833 297.8882 -189970.5732 -155469.5040 299.7213 -144.8785 -105.6317 562959.0687 0.5672 0.6172 PRESSURE: 2838000 229.485 -28.2162 -112.64 -28.2154 47.4725 47.5781 -112.64 47.5775 51.4359 GPRESSURE: 2838000 258.64 20.076 -103.407 -34.3308 81.5706 61.8475 -75.4386 135.059 100.186 PRESSAVG: 2838000 31.8681 28.5512 -2.86738 28.5512 19.8796 -13.4554 -2.86739 -13.4554 -47.7606 GPRESSAVG: 2838000 31.8965 28.5611 -3.02237 28.6993 20.0805 -13.7579 -2.81807 -13.5878 -48.0362 TIMING: 2838000 CPU: 7472.28, 0.00259326/step Wall: 7472.28, 0.00259326/step, 5.15914 hours remaining, 211.785156 MB of memory in use. ENERGY: 2838000 650.8167 1918.7995 1823.3264 98.2335 -213170.9067 18520.7539 0.0000 0.0000 34559.4185 -155599.5582 299.1835 -190158.9767 -155500.2020 299.5733 109.4645 146.7991 562207.8678 1.3290 1.3136 PRESSURE: 2839000 20.293 -50.6914 191.024 -50.6897 118.41 -95.1443 191.025 -95.1447 123.142 GPRESSURE: 2839000 68.5474 -112.722 176.31 -41.1307 116.517 -52.2941 141.116 -119.428 168.178 PRESSAVG: 2839000 20.5684 9.45693 -35.077 9.45695 7.56261 -2.74218 -35.0771 -2.74226 -10.6916 GPRESSAVG: 2839000 20.9926 9.56124 -35.4157 9.32287 7.20486 -2.46426 -35.033 -2.78046 -10.7432 TIMING: 2839000 CPU: 7474.87, 0.002589/step Wall: 7474.87, 0.002589/step, 5.14996 hours remaining, 211.785156 MB of memory in use. ENERGY: 2839000 617.4016 1925.3864 1872.4378 104.4071 -213191.5653 18142.2576 0.0000 0.0000 34746.9833 -155782.6915 300.8073 -190529.6748 -155690.4218 299.4385 87.2817 117.7476 560364.8290 5.8131 5.8181 PRESSURE: 2840000 -230.184 -10.8447 79.5616 -10.8438 155.76 233.561 79.5617 233.561 62.188 GPRESSURE: 2840000 -166.456 -24.4415 117.929 -54.7338 130.258 247.664 24.6224 184.227 113.369 PRESSAVG: 2840000 -40.2582 -5.17375 3.11913 -5.17375 -9.60191 32.6578 3.11912 32.6578 61.2145 GPRESSAVG: 2840000 -40.4473 -4.89294 3.36063 -5.35766 -9.41356 32.4159 3.12244 32.6537 61.4085 TIMING: 2840000 CPU: 7477.47, 0.00259507/step Wall: 7477.47, 0.00259507/step, 5.1613 hours remaining, 211.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840000 655.4013 1892.6439 1869.4625 97.6895 -213338.0492 18166.3417 0.0000 0.0000 34621.3548 -156035.1555 299.7197 -190656.5103 -155940.3443 298.3465 -4.0787 25.7236 560754.9433 3.7848 3.8492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2840000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2840000 WRITING COORDINATES TO RESTART FILE AT STEP 2840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7481.63 LDB: ============== END OF LOAD BALANCING =============== 7481.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7481.63 LDB: ============= START OF LOAD BALANCING ============== 7481.89 LDB: Largest compute 5796 load 0.025365 is 21.1% of average load 0.120261 LDB: Average compute 0.001361 is 1.1% of average load 0.120261 LDB: TIME 7481.89 LOAD: AVG 0.120261 MAX 0.170281 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 7481.89 LOAD: AVG 0.120261 MAX 0.170281 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 7481.89 LOAD: AVG 0.120261 MAX 0.170281 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: ============== END OF LOAD BALANCING =============== 7481.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7481.9 PRESSURE: 2841000 -176.506 9.47705 30.5738 9.47743 144.869 -37.0655 30.5741 -37.0644 -104.901 GPRESSURE: 2841000 -140.751 13.7715 -3.73352 70.931 216.472 -30.4278 31.4385 -12.5222 -106.468 PRESSAVG: 2841000 23.5499 -11.5865 -17.0045 -11.5865 -35.8024 -22.215 -17.0045 -22.215 7.19075 GPRESSAVG: 2841000 23.5616 -11.659 -17.6703 -11.2254 -35.9847 -21.8975 -16.9968 -22.5879 7.25461 TIMING: 2841000 CPU: 7480.1, 0.0026323/step Wall: 7480.1, 0.0026323/step, 5.23462 hours remaining, 211.460938 MB of memory in use. ENERGY: 2841000 651.7055 1841.5336 1860.7902 114.6893 -213244.3789 18163.6794 0.0000 0.0000 34501.8820 -156110.0990 298.6854 -190611.9810 -156015.6139 298.3435 -45.5128 -10.2489 559591.1475 -1.6873 -1.7228 PRESSURE: 2842000 -122.999 -54.3109 42.5206 -54.3109 -296.452 136.523 42.5208 136.522 -14.2847 GPRESSURE: 2842000 -76.4122 -87.2165 70.1632 -0.412464 -296.206 237.393 94.1693 30.4831 50.141 PRESSAVG: 2842000 -4.34666 8.45307 38.2121 8.4531 3.25368 54.2726 38.2121 54.2725 22.1358 GPRESSAVG: 2842000 -4.28607 8.89923 38.2733 8.05909 3.42781 54.4922 38.6078 54.3991 21.9313 TIMING: 2842000 CPU: 7482.7, 0.00259943/step Wall: 7482.7, 0.00259943/step, 5.16853 hours remaining, 211.460938 MB of memory in use. ENERGY: 2842000 642.6229 1838.5981 1840.2267 106.1544 -212515.9034 17872.7580 0.0000 0.0000 34445.9677 -155769.5755 298.2014 -190215.5433 -155673.9191 298.4348 -144.5785 -107.4925 561420.8217 7.0143 7.0243 PRESSURE: 2843000 76.3659 41.737 46.1181 41.7369 -150.069 106.521 46.1184 106.521 -14.0091 GPRESSURE: 2843000 111.135 -34.0086 29.6576 149.634 -130.023 136.11 45.9514 62.8362 33.5269 PRESSAVG: 2843000 -7.8136 27.5311 13.6102 27.5311 -40.5221 -9.96513 13.6102 -9.96512 32.9191 GPRESSAVG: 2843000 -7.9608 27.0333 13.4337 27.5394 -40.5892 -10.4046 13.5737 -9.77432 33.2502 TIMING: 2843000 CPU: 7485.3, 0.00260171/step Wall: 7485.3, 0.00260171/step, 5.17235 hours remaining, 211.460938 MB of memory in use. ENERGY: 2843000 688.4713 1832.2853 1854.1258 109.0586 -212856.5292 18207.5857 0.0000 0.0000 34603.5755 -155561.4271 299.5658 -190165.0026 -155463.9891 298.8429 -29.2372 4.8797 562740.4687 -5.1389 -5.0999 PRESSURE: 2844000 -166.31 -56.2105 2.87359 -56.2104 19.1091 -68.4843 2.87398 -68.4847 50.2407 GPRESSURE: 2844000 -114.063 1.23541 39.7716 -43.4829 60.2393 -115.965 -67.1912 -38.5803 70.8518 PRESSAVG: 2844000 -18.4022 8.61297 13.7021 8.613 -10.8411 -16.2979 13.7021 -16.298 16.5663 GPRESSAVG: 2844000 -18.307 8.71493 14.1411 8.59176 -10.8584 -16.5187 13.6591 -15.7135 16.7729 TIMING: 2844000 CPU: 7487.89, 0.00259485/step Wall: 7487.89, 0.00259485/step, 5.15798 hours remaining, 211.460938 MB of memory in use. ENERGY: 2844000 635.2204 1861.2427 1873.9944 108.7438 -212798.7985 18170.3442 0.0000 0.0000 34440.9074 -155708.3455 298.1576 -190149.2529 -155599.5083 298.8820 -32.3202 5.6759 562866.4753 -4.2256 -4.1308 LDB: ============= START OF LOAD BALANCING ============== 7492.03 LDB: ============== END OF LOAD BALANCING =============== 7492.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7492.04 LDB: ============= START OF LOAD BALANCING ============== 7492.3 LDB: Largest compute 5796 load 0.025049 is 20.8% of average load 0.120323 LDB: Average compute 0.001362 is 1.1% of average load 0.120323 LDB: TIME 7492.3 LOAD: AVG 0.120323 MAX 0.170283 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 7492.3 LOAD: AVG 0.120323 MAX 0.170283 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 7492.3 LOAD: AVG 0.120323 MAX 0.170283 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 7492.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7492.31 PRESSURE: 2845000 268.979 -129.998 -90.0819 -129.999 79.3957 -88.3087 -90.0829 -88.3077 129.097 GPRESSURE: 2845000 279.228 -148.264 -112.923 -153.538 83.6071 -148.988 -84.618 0.236743 218.938 PRESSAVG: 2845000 9.03157 -3.37263 -2.70646 -3.3726 13.8799 0.831099 -2.70644 0.831105 -4.65231 GPRESSAVG: 2845000 9.44192 -3.71516 -2.85793 -3.57502 13.8045 0.937173 -2.93935 0.425288 -4.82193 TIMING: 2845000 CPU: 7490.51, 0.00261161/step Wall: 7490.51, 0.00261161/step, 5.19057 hours remaining, 211.527344 MB of memory in use. ENERGY: 2845000 614.0641 1900.6498 1850.4626 103.6004 -213189.9279 18337.2867 0.0000 0.0000 34710.0617 -155673.8026 300.4877 -190383.8643 -155579.1698 299.3996 159.1572 193.9246 561607.6790 6.0864 6.1415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2845000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2845000 WRITING COORDINATES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2846000 87.2711 -125.089 -139.663 -125.088 51.9286 14.434 -139.663 14.4344 16.4169 GPRESSURE: 2846000 68.8364 -139.738 -177.937 -12.3996 122.491 -54.5659 -92.0408 20.935 70.2428 PRESSAVG: 2846000 12.5252 -15.5838 -1.97633 -15.5838 2.99176 -24.2427 -1.97637 -24.2427 -19.1393 GPRESSAVG: 2846000 12.3145 -15.5595 -1.88928 -15.5481 3.12418 -23.9709 -1.84495 -24.234 -19.171 TIMING: 2846000 CPU: 7493.46, 0.00295303/step Wall: 7493.46, 0.00295303/step, 5.86832 hours remaining, 211.527344 MB of memory in use. ENERGY: 2846000 641.1663 1921.5978 1867.5422 106.2756 -213216.7994 18395.2277 0.0000 0.0000 34628.2944 -155656.6953 299.7798 -190284.9897 -155555.6045 299.4543 51.8722 87.1900 562623.4781 -1.2075 -1.2441 PRESSURE: 2847000 44.961 66.2004 -94.5285 66.2012 276.312 99.5008 -94.5272 99.4995 163.59 GPRESSURE: 2847000 116.511 -12.94 -78.2332 105.323 321.18 188.168 -131.53 63.2765 141.54 PRESSAVG: 2847000 37.2188 -25.5824 26.0925 -25.5824 -47.8148 43.2418 26.0925 43.2418 27.3849 GPRESSAVG: 2847000 37.2149 -25.513 25.4441 -25.5761 -47.6174 43.6075 26.0344 43.1475 27.3485 TIMING: 2847000 CPU: 7496.06, 0.00259775/step Wall: 7496.06, 0.00259775/step, 5.16158 hours remaining, 211.527344 MB of memory in use. ENERGY: 2847000 618.0551 1889.3517 1862.1278 113.0763 -213019.7390 18316.1149 0.0000 0.0000 34610.1674 -155610.8458 299.6229 -190221.0131 -155508.3052 299.6821 161.6211 193.0768 560107.5696 5.5963 5.6487 PRESSURE: 2848000 -149.152 -198.197 -97.2253 -198.197 73.5 55.3954 -97.2249 55.3966 -47.0301 GPRESSURE: 2848000 -140.96 -106.444 -135.984 -218.288 78.2447 -8.21503 -165.337 36.6989 31.2366 PRESSAVG: 2848000 11.9939 16.0532 8.8248 16.0532 -19.6603 10.6885 8.82479 10.6885 2.38598 GPRESSAVG: 2848000 11.9383 15.7583 9.12016 16.2435 -19.7918 10.6195 8.46149 10.8222 2.45975 TIMING: 2848000 CPU: 7498.65, 0.00259557/step Wall: 7498.65, 0.00259557/step, 5.15653 hours remaining, 211.527344 MB of memory in use. ENERGY: 2848000 677.6751 1907.3640 1834.7503 115.2807 -212802.9261 18116.9223 0.0000 0.0000 34730.4135 -155420.5202 300.6639 -190150.9337 -155325.9352 300.4124 -40.8941 -10.4930 561379.2740 -1.7601 -1.7979 LDB: ============= START OF LOAD BALANCING ============== 7502.79 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7502.79 LDB: =============== DONE WITH MIGRATION ================ 7502.8 LDB: ============= START OF LOAD BALANCING ============== 7503.06 LDB: Largest compute 5796 load 0.026370 is 21.9% of average load 0.120248 LDB: Average compute 0.001362 is 1.1% of average load 0.120248 LDB: TIME 7503.06 LOAD: AVG 0.120248 MAX 0.168044 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 7503.06 LOAD: AVG 0.120248 MAX 0.168044 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 7503.06 LOAD: AVG 0.120248 MAX 0.168044 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 7503.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7503.07 PRESSURE: 2849000 -357.978 -127.069 -98.9032 -127.068 -30.5635 -117.201 -98.9032 -117.202 118.188 GPRESSURE: 2849000 -278.857 -129.918 -94.4715 -91.046 -30.5246 -103.346 -37.8913 -119.005 133.758 PRESSAVG: 2849000 21.6981 -7.53022 -10.7997 -7.5302 -29.3054 -0.481018 -10.7997 -0.48101 10.6988 GPRESSAVG: 2849000 21.8383 -7.38667 -10.4763 -7.57251 -29.3067 -0.695577 -11.0089 -0.804767 10.6303 TIMING: 2849000 CPU: 7501.26, 0.00260986/step Wall: 7501.26, 0.00260986/step, 5.18419 hours remaining, 211.191406 MB of memory in use. ENERGY: 2849000 648.6409 1854.9549 1839.5109 105.3749 -212328.0406 17817.0217 0.0000 0.0000 34367.1234 -155695.4138 297.5188 -190062.5372 -155593.7148 299.8829 -90.1177 -58.5411 561019.7083 1.0305 1.0540 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2850000 WRITING COORDINATES TO RESTART FILE AT STEP 2850000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2850000 -8.07232 -231.068 -87.8041 -231.068 146.538 85.5056 -87.8043 85.5064 55.582 GPRESSURE: 2850000 31.641 -249.957 -105.12 -183.123 250.035 101.649 -6.43901 81.5496 8.27901 PRESSAVG: 2850000 33.0076 -34.7389 36.3278 -34.7389 17.9235 17.3719 36.3278 17.3719 -39.8462 GPRESSAVG: 2850000 32.8569 -34.6396 36.0711 -34.4758 17.9805 17.1968 36.5152 17.8834 -39.8383 TIMING: 2850000 CPU: 7503.89, 0.00262823/step Wall: 7503.89, 0.00262823/step, 5.21996 hours remaining, 211.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2850000 609.1864 1835.6489 1870.7157 108.0997 -212628.8685 18139.3608 0.0000 0.0000 34284.9956 -155780.8615 296.8078 -190065.8571 -155678.2919 298.9839 64.6824 96.6515 561906.4712 3.6949 3.6664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2850000 WRITING VELOCITIES TO RESTART FILE AT STEP 2850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2851000 -92.3083 6.42583 58.4355 6.42582 -88.278 -67.2836 58.4346 -67.2835 -95.5158 GPRESSURE: 2851000 -41.6605 -85.3668 -51.9207 26.4315 -49.2874 -14.3033 186.739 -7.29701 -89.4525 PRESSAVG: 2851000 -1.54708 -29.8272 -11.8569 -29.8272 10.6649 -2.43983 -11.8569 -2.43981 -16.4402 GPRESSAVG: 2851000 -1.6841 -29.7575 -11.3252 -30.0371 10.431 -2.29358 -11.7569 -2.36795 -16.1873 TIMING: 2851000 CPU: 7506.49, 0.00260052/step Wall: 7506.49, 0.00260052/step, 5.1642 hours remaining, 211.394531 MB of memory in use. ENERGY: 2851000 621.2741 1844.0957 1833.9556 106.3306 -212762.9411 18081.6704 0.0000 0.0000 34536.5759 -155739.0388 298.9858 -190275.6147 -155639.5591 298.3938 -92.0340 -60.1335 563361.2922 -2.4408 -2.4801 PRESSURE: 2852000 177.488 -75.7872 -7.53301 -75.787 130.387 121.559 -7.53287 121.559 123.71 GPRESSURE: 2852000 265.895 -65.4706 -104.833 -160.568 102.661 67.6738 16.6328 163.343 164.961 PRESSAVG: 2852000 -0.813412 -23.5056 9.9537 -23.5056 13.1419 12.8825 9.9537 12.8825 -5.49953 GPRESSAVG: 2852000 -0.319842 -23.6382 9.56831 -23.5706 12.9895 13.2194 10.3868 12.9773 -5.80707 TIMING: 2852000 CPU: 7509.08, 0.00259166/step Wall: 7509.08, 0.00259166/step, 5.14589 hours remaining, 211.394531 MB of memory in use. ENERGY: 2852000 663.1463 1897.9532 1850.5804 103.7610 -213183.1089 18406.3398 0.0000 0.0000 34740.7397 -155520.5885 300.7533 -190261.3283 -155427.4466 299.6991 143.8618 177.8389 561693.0428 2.2763 2.2875 LDB: ============= START OF LOAD BALANCING ============== 7513.23 LDB: ============== END OF LOAD BALANCING =============== 7513.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7513.23 LDB: ============= START OF LOAD BALANCING ============== 7513.49 LDB: Largest compute 5796 load 0.025784 is 21.4% of average load 0.120272 LDB: Average compute 0.001360 is 1.1% of average load 0.120272 LDB: TIME 7513.49 LOAD: AVG 0.120272 MAX 0.168918 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 7513.49 LOAD: AVG 0.120272 MAX 0.168918 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 7513.49 LOAD: AVG 0.120272 MAX 0.168918 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: ============== END OF LOAD BALANCING =============== 7513.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7513.5 PRESSURE: 2853000 189.81 -88.4292 127.473 -88.4289 -62.6006 123.646 127.474 123.646 -263.075 GPRESSURE: 2853000 154.024 -79.232 149.431 -123.884 42.5556 51.9369 82.7333 178.204 -232.282 PRESSAVG: 2853000 -60.2184 17.5407 8.84582 17.5407 29.2654 26.2583 8.84582 26.2583 18.7498 GPRESSAVG: 2853000 -60.6138 18.1864 9.07843 17.7432 29.7324 25.7747 8.88803 26.5276 18.923 TIMING: 2853000 CPU: 7511.69, 0.00260563/step Wall: 7511.69, 0.00260563/step, 5.17291 hours remaining, 212.609375 MB of memory in use. ENERGY: 2853000 620.8508 1919.5438 1864.7884 117.0791 -213017.0406 18306.7799 0.0000 0.0000 34780.3349 -155407.6637 301.0960 -190187.9986 -155318.1281 300.2623 -45.2885 -11.9008 561363.4969 -4.0677 -3.9861 PRESSURE: 2854000 -334.869 -56.3064 -68.0958 -56.3064 130.141 80.7489 -68.0958 80.7495 164.3 GPRESSURE: 2854000 -241.963 17.586 -84.5595 -35.5189 179.195 24.7734 12.8213 32.4364 130.612 PRESSAVG: 2854000 -3.79962 20.356 22.4624 20.356 31.3403 3.81602 22.4624 3.81602 3.15698 GPRESSAVG: 2854000 -4.07363 20.1785 22.2153 19.4932 31.3592 4.35216 22.5722 3.36944 3.39556 TIMING: 2854000 CPU: 7514.29, 0.00259764/step Wall: 7514.29, 0.00259764/step, 5.15631 hours remaining, 212.812500 MB of memory in use. ENERGY: 2854000 650.9361 1916.9429 1855.3856 115.6119 -212986.3529 18247.3570 0.0000 0.0000 34674.6452 -155525.4743 300.1811 -190200.1195 -155432.6269 299.6941 -13.4760 22.6147 561856.9642 10.2325 10.2270 PRESSURE: 2855000 203.699 18.2658 -73.5186 18.2643 86.2677 0.179427 -73.5185 0.178598 176.921 GPRESSURE: 2855000 197.55 50.1552 -104.691 86.7561 137.966 58.5469 -73.9092 -14.5003 236.657 PRESSAVG: 2855000 -12.7218 63.4699 -8.46626 63.4698 -13.2453 11.5959 -8.46628 11.5959 18.3551 GPRESSAVG: 2855000 -12.4983 63.4057 -8.61574 63.979 -13.3286 11.2684 -8.29002 11.1763 18.1532 TIMING: 2855000 CPU: 7516.88, 0.00259615/step Wall: 7516.88, 0.00259615/step, 5.15264 hours remaining, 212.812500 MB of memory in use. ENERGY: 2855000 653.2446 1900.9334 1834.1586 115.5010 -213329.3637 18398.2172 0.0000 0.0000 34790.3170 -155636.9919 301.1824 -190427.3089 -155547.4442 299.3390 155.6293 190.7244 560477.4648 -2.5373 -2.5579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2855000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2855000 WRITING COORDINATES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2856000 33.8737 185.179 149.914 185.181 -40.2224 -31.6032 149.915 -31.6041 -99.3685 GPRESSURE: 2856000 70.5934 181.623 140.975 120.652 8.87149 -95.3407 112.541 101.366 -86.0825 PRESSAVG: 2856000 -5.24015 20.5426 23.3151 20.5426 8.9649 -3.2614 23.3151 -3.26136 -5.91243 GPRESSAVG: 2856000 -5.33125 20.0859 23.5811 20.7278 8.85984 -3.71502 22.6699 -2.69761 -5.76264 TIMING: 2856000 CPU: 7519.5, 0.00261267/step Wall: 7519.5, 0.00261267/step, 5.18471 hours remaining, 212.812500 MB of memory in use. ENERGY: 2856000 663.0546 1865.4668 1853.2622 98.2844 -212806.0083 18181.8136 0.0000 0.0000 34648.0882 -155496.0385 299.9512 -190144.1268 -155404.2059 299.8044 -35.2390 -2.2059 563632.2420 -0.7292 -0.7447 LDB: ============= START OF LOAD BALANCING ============== 7523.64 LDB: ============== END OF LOAD BALANCING =============== 7523.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7523.64 LDB: ============= START OF LOAD BALANCING ============== 7523.9 LDB: Largest compute 5796 load 0.026506 is 22.0% of average load 0.120382 LDB: Average compute 0.001359 is 1.1% of average load 0.120382 LDB: TIME 7523.9 LOAD: AVG 0.120382 MAX 0.167567 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 7523.9 LOAD: AVG 0.120382 MAX 0.167567 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 7523.9 LOAD: AVG 0.120382 MAX 0.167567 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7523.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7523.91 PRESSURE: 2857000 -23.643 55.3994 -25.4392 55.3991 -35.1655 -22.5774 -25.4405 -22.5778 13.8517 GPRESSURE: 2857000 -19.5881 18.9869 -63.0012 -14.0008 12.8465 -34.6358 -17.2529 -18.7647 52.7842 PRESSAVG: 2857000 -12.7092 -4.4208 -30.6021 -4.42081 11.6235 -11.8508 -30.6022 -11.8509 12.9929 GPRESSAVG: 2857000 -13.1119 -4.44766 -30.6627 -4.40936 11.7792 -11.7339 -30.624 -11.7984 13.0626 TIMING: 2857000 CPU: 7522.1, 0.0026092/step Wall: 7522.1, 0.0026092/step, 5.17708 hours remaining, 211.589844 MB of memory in use. ENERGY: 2857000 636.5417 1878.4474 1881.8182 116.2407 -213343.9368 18387.3912 0.0000 0.0000 34501.4428 -155942.0547 298.6816 -190443.4975 -155846.7240 298.9513 -14.9856 15.3475 561052.2325 3.9691 3.9100 PRESSURE: 2858000 -229.619 -71.6674 -80.759 -71.6675 144.721 94.2987 -80.7599 94.2984 -46.2792 GPRESSURE: 2858000 -150.301 6.65874 -84.4547 -80.1489 179.299 195.106 -79.4825 23.4529 -65.5742 PRESSAVG: 2858000 -7.11624 -29.5126 14.7935 -29.5126 28.782 27.4353 14.7935 27.4353 -11.0715 GPRESSAVG: 2858000 -7.11934 -29.5437 15.1744 -29.5929 28.6462 27.7362 14.6358 27.0883 -11.08 TIMING: 2858000 CPU: 7524.7, 0.00259717/step Wall: 7524.7, 0.00259717/step, 5.1525 hours remaining, 211.660156 MB of memory in use. ENERGY: 2858000 619.7753 1851.7355 1826.6991 110.7017 -212965.0315 18063.6435 0.0000 0.0000 34616.0698 -155876.4067 299.6740 -190492.4765 -155776.6682 299.2421 -43.7259 -12.1923 562085.5129 3.5314 3.4823 PRESSURE: 2859000 -35.2606 1.61128 35.7046 1.61199 -207.287 93.7971 35.7052 93.7955 -134.952 GPRESSURE: 2859000 -2.59697 -75.3436 -5.56061 -16.332 -177.94 23.4779 -3.86477 148.01 -85.5425 PRESSAVG: 2859000 0.621522 10.3112 -8.98861 10.3112 -4.74986 12.4673 -8.98859 12.4674 -8.7383 GPRESSAVG: 2859000 0.660848 10.5192 -9.51333 10.3483 -4.51652 12.442 -8.8165 12.4988 -8.76819 TIMING: 2859000 CPU: 7527.3, 0.00259497/step Wall: 7527.3, 0.00259497/step, 5.14742 hours remaining, 211.660156 MB of memory in use. ENERGY: 2859000 644.6398 1918.4508 1851.9202 98.6912 -213030.8728 18094.4464 0.0000 0.0000 34623.6803 -155799.0441 299.7399 -190422.7244 -155704.8787 298.2779 -125.8329 -88.6930 562317.8699 -4.2889 -4.2080 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2860000 WRITING COORDINATES TO RESTART FILE AT STEP 2860000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2860000 -284.428 -30.2573 53.339 -30.2577 -167.582 -204.813 53.3396 -204.815 92.1628 GPRESSURE: 2860000 -240.553 40.376 31.133 14.4399 -118.216 -192.712 26.2999 -220.512 96.8606 PRESSAVG: 2860000 4.63 -7.15646 -22.8332 -7.15649 2.70418 -10.8763 -22.8333 -10.8764 4.16168 GPRESSAVG: 2860000 4.53553 -7.17761 -22.7368 -7.3531 2.73651 -11.1676 -23.0084 -10.5796 4.08631 TIMING: 2860000 CPU: 7529.96, 0.00266215/step Wall: 7529.96, 0.00266215/step, 5.27993 hours remaining, 211.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860000 655.5273 1903.8469 1858.0051 99.4312 -212654.1745 18006.0040 0.0000 0.0000 34343.7846 -155787.5755 297.3168 -190131.3600 -155692.9780 298.6909 -119.9491 -87.3030 561907.2001 3.8320 3.7861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2860000 WRITING VELOCITIES TO RESTART FILE AT STEP 2860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7534.16 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7534.16 LDB: =============== DONE WITH MIGRATION ================ 7534.16 LDB: ============= START OF LOAD BALANCING ============== 7534.42 LDB: Largest compute 5796 load 0.025883 is 21.5% of average load 0.120226 LDB: Average compute 0.001365 is 1.1% of average load 0.120226 LDB: TIME 7534.42 LOAD: AVG 0.120226 MAX 0.173006 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.156 MB LDB: TIME 7534.42 LOAD: AVG 0.120226 MAX 0.173006 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: TIME 7534.42 LOAD: AVG 0.120226 MAX 0.173006 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7534.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7534.43 PRESSURE: 2861000 46.3069 9.81211 88.5297 9.81062 46.5074 -48.6238 88.5288 -48.6253 117.935 GPRESSURE: 2861000 74.4507 32.2332 71.8864 78.4832 126.068 -43.9649 68.3425 -58.9049 107.58 PRESSAVG: 2861000 24.1446 2.73742 14.8703 2.7374 1.98382 -15.0025 14.8703 -15.0025 -13.0312 GPRESSAVG: 2861000 24.279 2.71191 15.0842 2.49377 1.74541 -14.5975 15.0638 -14.9768 -12.9095 TIMING: 2861000 CPU: 7532.63, 0.00266944/step Wall: 7532.63, 0.00266944/step, 5.29365 hours remaining, 212.277344 MB of memory in use. ENERGY: 2861000 616.6317 1908.0771 1856.4898 106.7202 -213225.2016 18342.0501 0.0000 0.0000 34516.2890 -155878.9438 298.8102 -190395.2328 -155789.7973 298.6176 70.2497 102.6996 561893.6700 4.3658 4.3716 PRESSURE: 2862000 -24.5096 -6.16437 -2.98101 -6.16398 -257.338 -50.3123 -2.98111 -50.313 -275.464 GPRESSURE: 2862000 7.42341 -11.1404 20.3529 -36.652 -190.804 -108.234 -79.3736 29.8049 -263.206 PRESSAVG: 2862000 -26.0913 -24.1536 23.1097 -24.1536 -20.1687 -31.8455 23.1097 -31.8455 49.119 GPRESSAVG: 2862000 -26.2116 -24.1038 23.1959 -24.5319 -19.8972 -32.214 22.9582 -31.8282 49.0264 TIMING: 2862000 CPU: 7535.22, 0.00259291/step Wall: 7535.22, 0.00259291/step, 5.14117 hours remaining, 212.347656 MB of memory in use. ENERGY: 2862000 616.2298 1884.0539 1843.0636 109.5227 -212349.0467 17843.9472 0.0000 0.0000 34665.1344 -155387.0950 300.0987 -190052.2294 -155295.6813 299.3895 -185.7708 -148.8621 562735.4396 0.9530 0.9725 PRESSURE: 2863000 129.733 21.3633 -64.9141 21.3625 164.639 -52.1638 -64.9135 -52.1635 90.6751 GPRESSURE: 2863000 176.692 -29.6539 -30.3273 24.673 204.593 -29.2791 -176.806 -76.3556 108.496 PRESSAVG: 2863000 16.2607 0.584569 0.132455 0.58454 1.1652 10.9244 0.132462 10.9243 -12.4826 GPRESSAVG: 2863000 16.4223 0.197179 0.293593 1.06711 0.953727 11.2428 0.228605 10.7116 -12.3289 TIMING: 2863000 CPU: 7537.81, 0.00258804/step Wall: 7537.81, 0.00258804/step, 5.13079 hours remaining, 212.347656 MB of memory in use. ENERGY: 2863000 639.3578 1901.3934 1845.3640 105.0630 -213080.5140 18391.4917 0.0000 0.0000 34559.9236 -155637.9206 299.1879 -190197.8442 -155549.6751 299.9971 128.3491 163.2604 562571.8679 1.6478 1.6824 PRESSURE: 2864000 121.477 126.035 -159.384 126.034 104.741 -158.113 -159.383 -158.112 -93.108 GPRESSURE: 2864000 148.658 41.6524 -92.5023 166.985 122.231 -138.285 -177.818 -123.69 -41.5794 PRESSAVG: 2864000 -14.0077 13.2123 -1.86314 13.2123 -1.54344 25.5766 -1.8631 25.5767 15.0932 GPRESSAVG: 2864000 -14.2816 13.3903 -2.05798 12.7649 -1.41756 25.4727 -1.34195 25.8843 15.2212 TIMING: 2864000 CPU: 7540.4, 0.00259517/step Wall: 7540.4, 0.00259517/step, 5.14419 hours remaining, 212.347656 MB of memory in use. ENERGY: 2864000 649.3338 1929.3496 1866.1940 116.1164 -212861.6923 18281.3168 0.0000 0.0000 34464.5776 -155554.8042 298.3625 -190019.3817 -155458.6102 299.3676 44.3700 76.4365 561078.0453 -0.1527 -0.1593 LDB: ============= START OF LOAD BALANCING ============== 7544.55 LDB: ============== END OF LOAD BALANCING =============== 7544.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7544.55 LDB: ============= START OF LOAD BALANCING ============== 7544.81 LDB: Largest compute 5796 load 0.025615 is 21.3% of average load 0.120224 LDB: Average compute 0.001360 is 1.1% of average load 0.120224 LDB: TIME 7544.81 LOAD: AVG 0.120224 MAX 0.173904 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.406 MB LDB: TIME 7544.81 LOAD: AVG 0.120224 MAX 0.173904 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.406 MB LDB: TIME 7544.81 LOAD: AVG 0.120224 MAX 0.173904 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7544.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7544.82 PRESSURE: 2865000 129.679 88.0116 93.2998 88.011 -139.508 63.175 93.2988 63.1737 93.0872 GPRESSURE: 2865000 209.75 41.6539 98.4838 158.476 -98.8048 -37.5992 83.2461 72.277 82.0444 PRESSAVG: 2865000 32.6372 7.79675 21.0255 7.79676 -24.2967 0.97462 21.0255 0.97464 -29.6574 GPRESSAVG: 2865000 32.5814 8.05791 21.5186 8.00249 -24.1108 1.14078 20.3308 1.19867 -29.9485 TIMING: 2865000 CPU: 7543.01, 0.00260678/step Wall: 7543.01, 0.00260678/step, 5.1665 hours remaining, 211.054688 MB of memory in use. ENERGY: 2865000 629.1037 1899.0167 1863.6124 106.5789 -213226.0561 18381.2825 0.0000 0.0000 34831.1920 -155515.2700 301.5363 -190346.4620 -155418.7028 299.8954 27.7529 64.3297 561711.8756 -7.1057 -7.1593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2865000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2865000 WRITING COORDINATES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2866000 154.203 117.818 9.35318 117.818 -79.3473 44.5013 9.35305 44.5026 -39.9229 GPRESSURE: 2866000 168.976 112.713 -54.4862 40.2498 -30.632 105.771 60.617 37.5466 0.329705 PRESSAVG: 2866000 -21.6821 22.0652 -3.3648 22.0652 -6.76993 13.1291 -3.36477 13.1292 34.8633 GPRESSAVG: 2866000 -21.4404 21.8444 -3.49542 21.9317 -6.89425 13.1603 -3.36479 12.9836 34.653 TIMING: 2866000 CPU: 7547.94, 0.00493368/step Wall: 7547.94, 0.00493368/step, 9.7769 hours remaining, 211.382812 MB of memory in use. ENERGY: 2866000 664.9988 1862.8014 1849.5233 104.0134 -212793.6708 18216.1791 0.0000 0.0000 34337.8000 -155758.3548 297.2650 -190096.1548 -155668.8159 299.4795 11.6441 46.2246 562185.7554 2.1371 2.1061 PRESSURE: 2867000 167.217 131.496 -30.2614 131.495 -31.2384 -73.8046 -30.2621 -73.8039 8.52882 GPRESSURE: 2867000 218.393 140.373 -49.0318 49.4857 38.2354 -48.0193 -20.3962 -90.8557 1.80296 PRESSAVG: 2867000 -21.8716 -9.49816 -22.2999 -9.49814 -32.4987 -6.53723 -22.2999 -6.53725 50.0117 GPRESSAVG: 2867000 -22.0948 -9.48653 -22.5331 -9.7647 -32.4124 -6.58128 -22.5424 -6.3352 50.1606 TIMING: 2867000 CPU: 7550.53, 0.00258944/step Wall: 7550.53, 0.00258944/step, 5.13068 hours remaining, 211.382812 MB of memory in use. ENERGY: 2867000 631.0096 1880.1389 1857.7924 107.7316 -212756.1438 18061.1315 0.0000 0.0000 34395.1720 -155823.1677 297.7616 -190218.3397 -155726.9743 298.8524 48.1690 86.1437 560318.9191 -1.4529 -1.4489 PRESSURE: 2868000 178.533 -77.5861 70.3845 -77.5861 -6.18809 -137.991 70.3842 -137.992 59.3185 GPRESSURE: 2868000 123.109 -92.6494 92.6489 0.677703 52.9312 -167.959 66.8506 -133.413 163.363 PRESSAVG: 2868000 -14.4951 3.15548 0.787232 3.15545 26.98 -13.2049 0.78725 -13.2049 -5.98334 GPRESSAVG: 2868000 -14.3101 3.59102 0.347128 3.02038 26.8434 -13.116 1.46189 -12.9856 -5.97425 TIMING: 2868000 CPU: 7553.12, 0.00258666/step Wall: 7553.12, 0.00258666/step, 5.12446 hours remaining, 211.382812 MB of memory in use. ENERGY: 2868000 603.0990 1864.6293 1828.3315 91.7517 -213098.2937 18239.5551 0.0000 0.0000 34519.9657 -155950.9613 298.8420 -190470.9271 -155853.4611 298.7088 77.2212 113.1344 561516.3445 2.1672 2.1864 LDB: ============= START OF LOAD BALANCING ============== 7557.26 LDB: ============== END OF LOAD BALANCING =============== 7557.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7557.27 LDB: ============= START OF LOAD BALANCING ============== 7557.53 LDB: Largest compute 5796 load 0.026584 is 22.1% of average load 0.120204 LDB: Average compute 0.001360 is 1.1% of average load 0.120204 LDB: TIME 7557.53 LOAD: AVG 0.120204 MAX 0.17213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 7557.53 LOAD: AVG 0.120204 MAX 0.17213 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 7557.53 LOAD: AVG 0.120204 MAX 0.17213 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 7557.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7557.54 PRESSURE: 2869000 -47.0539 297.002 -12.0727 297.002 -41.2364 -33.8893 -12.0721 -33.8904 -118.869 GPRESSURE: 2869000 8.26119 238.032 -27.8792 319.862 -45.3056 -10.1898 -59.3024 5.70694 -70.5988 PRESSAVG: 2869000 -16.4259 -9.56007 -16.425 -9.56005 -0.686916 18.4326 -16.425 18.4326 14.0954 GPRESSAVG: 2869000 -16.4141 -9.27919 -16.4579 -9.54523 -0.913172 18.2957 -16.258 18.1152 14.2114 TIMING: 2869000 CPU: 7555.73, 0.00260455/step Wall: 7555.73, 0.00260455/step, 5.15918 hours remaining, 212.300781 MB of memory in use. ENERGY: 2869000 643.8231 1876.9729 1849.6673 104.4337 -212931.1556 18067.1233 0.0000 0.0000 34515.6214 -155873.5139 298.8044 -190389.1353 -155778.7799 298.6619 -69.0530 -35.8811 562239.6951 -1.0058 -1.0386 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2870000 WRITING COORDINATES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2870000 85.2522 -70.2564 92.3924 -70.2569 68.5786 20.6449 92.3927 20.6447 323.743 GPRESSURE: 2870000 92.1162 -120.268 56.5236 -45.5384 115.651 43.0345 50.3124 4.22892 359.108 PRESSAVG: 2870000 -8.49742 -4.16361 -21.2953 -4.1636 8.32972 -30.4203 -21.2952 -30.4203 24.3195 GPRESSAVG: 2870000 -8.53794 -4.61685 -21.0126 -3.79796 8.4588 -30.3297 -21.6396 -30.0936 24.1846 TIMING: 2870000 CPU: 7558.33, 0.00260193/step Wall: 7558.33, 0.00260193/step, 5.15326 hours remaining, 212.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870000 645.9522 1918.2268 1877.0223 105.0259 -212723.9643 18182.6776 0.0000 0.0000 34408.7505 -155586.3091 297.8792 -189995.0596 -155493.3756 299.1704 159.1911 188.9584 561619.1727 8.0506 8.0351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2870000 WRITING VELOCITIES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2871000 103.827 -162.444 -92.6373 -162.444 -92.4482 10.0689 -92.6365 10.0683 -53.8346 GPRESSURE: 2871000 154.31 -208.869 -22.9568 -125.917 -81.3436 -27.3582 -108.075 41.8687 -7.60553 PRESSAVG: 2871000 -11.7789 8.11723 16.1243 8.11724 -9.35773 -3.94494 16.1243 -3.94493 0.083949 GPRESSAVG: 2871000 -11.553 8.3741 15.8259 8.2026 -9.38911 -4.11848 15.7504 -4.3369 -0.0643135 TIMING: 2871000 CPU: 7560.93, 0.00260521/step Wall: 7560.93, 0.00260521/step, 5.15904 hours remaining, 212.300781 MB of memory in use. ENERGY: 2871000 663.2362 1836.3323 1863.9987 106.8593 -212747.3338 18060.4785 0.0000 0.0000 34843.8429 -155372.5859 301.6458 -190216.4288 -155276.6781 299.7197 -14.1518 21.7870 562374.5637 -7.0176 -7.0021 PRESSURE: 2872000 75.0413 -19.2865 -15.3667 -19.2862 -140.591 11.3424 -15.3657 11.3424 67.0476 GPRESSURE: 2872000 74.9049 21.0104 -53.4124 -47.3093 -118.278 -34.6623 11.2085 51.7068 136.635 PRESSAVG: 2872000 -3.68539 -17.8014 19.6661 -17.8014 39.5654 -13.8701 19.6661 -13.8701 -26.1663 GPRESSAVG: 2872000 -4.02941 -17.982 19.8373 -18.3516 39.6154 -13.1649 19.9584 -13.8128 -25.8081 TIMING: 2872000 CPU: 7563.53, 0.00259852/step Wall: 7563.53, 0.00259852/step, 5.14507 hours remaining, 212.300781 MB of memory in use. ENERGY: 2872000 652.7404 1970.2349 1860.0627 107.9738 -212542.3480 18209.8767 0.0000 0.0000 34496.4394 -155245.0201 298.6383 -189741.4595 -155162.0875 300.5109 0.4993 31.0874 562017.1657 3.2379 3.2593 LDB: ============= START OF LOAD BALANCING ============== 7567.67 LDB: ============== END OF LOAD BALANCING =============== 7567.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7567.68 LDB: ============= START OF LOAD BALANCING ============== 7567.94 LDB: Largest compute 5796 load 0.025643 is 21.3% of average load 0.120222 LDB: Average compute 0.001358 is 1.1% of average load 0.120222 LDB: TIME 7567.94 LOAD: AVG 0.120222 MAX 0.172781 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 7567.94 LOAD: AVG 0.120222 MAX 0.172781 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: TIME 7567.94 LOAD: AVG 0.120222 MAX 0.172781 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: ============== END OF LOAD BALANCING =============== 7567.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7567.95 PRESSURE: 2873000 -135.825 -2.17711 73.209 -2.17718 185.935 21.2491 73.2086 21.2488 -218.098 GPRESSURE: 2873000 -43.0741 55.3966 70.6719 56.7775 194.451 -62.9011 46.7359 57.9938 -223.079 PRESSAVG: 2873000 -4.95741 -13.6369 7.44235 -13.6369 -11.8859 -5.83126 7.44238 -5.83124 24.6943 GPRESSAVG: 2873000 -4.93466 -13.8762 7.42077 -13.336 -11.8392 -6.04124 7.24071 -5.70685 24.8203 TIMING: 2873000 CPU: 7566.14, 0.00261069/step Wall: 7566.14, 0.00261069/step, 5.16844 hours remaining, 211.527344 MB of memory in use. ENERGY: 2873000 637.8921 1871.4048 1842.0196 99.3541 -212761.8363 18054.1369 0.0000 0.0000 34636.3603 -155620.6684 299.8496 -190257.0287 -155524.0300 299.8763 -55.9959 -23.9010 562429.6592 2.6170 2.6821 PRESSURE: 2874000 -49.5182 260.134 136.01 260.134 175.298 271.065 136.011 271.065 2.17446 GPRESSURE: 2874000 -22.4729 281.568 139.684 218.006 170.45 196.804 143.846 262.412 67.5223 PRESSAVG: 2874000 0.612644 -44.0126 6.53111 -44.0126 37.1778 61.9018 6.53108 61.9019 -42.7931 GPRESSAVG: 2874000 0.873159 -43.8651 6.84351 -44.0504 37.1261 61.7546 6.38037 61.643 -42.7641 TIMING: 2874000 CPU: 7568.74, 0.00260238/step Wall: 7568.74, 0.00260238/step, 5.15126 hours remaining, 211.730469 MB of memory in use. ENERGY: 2874000 637.8989 1909.1160 1845.3351 101.9156 -212990.9761 18225.1595 0.0000 0.0000 34514.6349 -155756.9162 298.7958 -190271.5510 -155666.9468 298.7756 42.6514 71.8333 561582.5555 -1.6676 -1.5883 PRESSURE: 2875000 90.6553 58.2267 -35.1459 58.2261 430.951 -164.32 -35.146 -164.318 159.116 GPRESSURE: 2875000 167.82 105.453 -76.544 49.8912 433.979 -135.032 14.3258 -66.3489 178.617 PRESSAVG: 2875000 -19.128 36.8891 10.814 36.8891 -0.390132 -1.94122 10.814 -1.94123 20.8146 GPRESSAVG: 2875000 -19.0733 36.8354 10.8465 36.922 -0.533896 -1.44891 11.104 -1.99878 20.8505 TIMING: 2875000 CPU: 7571.34, 0.00259674/step Wall: 7571.34, 0.00259674/step, 5.13939 hours remaining, 211.730469 MB of memory in use. ENERGY: 2875000 651.6706 1920.6745 1856.0666 112.5793 -213384.5236 18650.2763 0.0000 0.0000 34470.2101 -155723.0462 298.4113 -190193.2563 -155636.6142 299.0334 226.9076 260.1387 562001.8253 0.4322 0.4144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2875000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2875000 WRITING COORDINATES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2876000 -87.3322 -63.8746 73.0383 -63.8737 -179.565 -42.5285 73.0376 -42.5282 -115.079 GPRESSURE: 2876000 -127.241 -26.6207 6.2346 -107.703 -144.547 9.5115 127.23 -67.9887 -13.2176 PRESSAVG: 2876000 27.0253 31.934 9.0395 31.934 -22.4829 -18.1208 9.03948 -18.1208 0.293302 GPRESSAVG: 2876000 27.2864 32.1861 8.08332 31.8951 -22.6537 -18.0758 9.26046 -17.9423 0.213453 TIMING: 2876000 CPU: 7573.99, 0.002652/step Wall: 7573.99, 0.002652/step, 5.24801 hours remaining, 211.730469 MB of memory in use. ENERGY: 2876000 646.5300 1903.8848 1837.7025 96.6816 -212692.2556 18002.9386 0.0000 0.0000 34562.6222 -155641.8958 299.2113 -190204.5180 -155549.1564 299.7216 -127.3253 -95.0019 561549.4570 1.6119 1.6154 LDB: ============= START OF LOAD BALANCING ============== 7578.14 LDB: ============== END OF LOAD BALANCING =============== 7578.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7578.14 LDB: ============= START OF LOAD BALANCING ============== 7578.4 LDB: Largest compute 5796 load 0.025871 is 21.5% of average load 0.120407 LDB: Average compute 0.001356 is 1.1% of average load 0.120407 LDB: TIME 7578.4 LOAD: AVG 0.120407 MAX 0.174407 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 7578.4 LOAD: AVG 0.120407 MAX 0.174407 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 7578.4 LOAD: AVG 0.120407 MAX 0.174407 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7578.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7578.41 PRESSURE: 2877000 137.81 42.455 -27.9408 42.4535 295.517 158.406 -27.9398 158.408 89.2092 GPRESSURE: 2877000 219.14 -5.29449 72.5049 93.6783 306.589 182.662 -115.842 158.848 99.0971 PRESSAVG: 2877000 2.02422 12.9434 -18.3615 12.9434 3.75535 2.20994 -18.3616 2.20996 5.84149 GPRESSAVG: 2877000 2.25362 12.6687 -17.9758 13.0255 3.7716 1.80079 -18.6592 2.39048 5.86486 TIMING: 2877000 CPU: 7576.61, 0.00261418/step Wall: 7576.61, 0.00261418/step, 5.17244 hours remaining, 211.015625 MB of memory in use. ENERGY: 2877000 635.5245 1894.6564 1838.3696 128.3736 -213105.7702 18330.6225 0.0000 0.0000 34705.7009 -155572.5226 300.4499 -190278.2235 -155474.6003 299.5983 174.1787 208.2753 561634.4771 3.8737 3.9634 PRESSURE: 2878000 -252.298 -142.349 -107.489 -142.349 -307.843 -111.587 -107.489 -111.588 -184.108 GPRESSURE: 2878000 -216.375 -96.1356 -45.4335 -90.7587 -279.321 -17.8641 -176.192 -73.1067 -156.831 PRESSAVG: 2878000 16.3895 1.73265 1.66921 1.73264 -51.4386 7.4955 1.66921 7.49549 28.1008 GPRESSAVG: 2878000 16.3427 1.87701 1.34653 1.6225 -51.1483 7.7143 1.92119 6.73604 27.8774 TIMING: 2878000 CPU: 7579.2, 0.0025975/step Wall: 7579.2, 0.0025975/step, 5.13872 hours remaining, 211.218750 MB of memory in use. ENERGY: 2878000 644.2793 1882.8876 1826.0017 117.6360 -212522.5141 17806.5150 0.0000 0.0000 34500.6013 -155744.5932 298.6744 -190245.1945 -155647.0122 299.6097 -248.0831 -217.5094 563419.2561 -2.3161 -2.3094 PRESSURE: 2879000 337.774 17.3943 32.181 17.3945 -24.3275 128.87 32.1816 128.87 171.246 GPRESSURE: 2879000 364.133 27.3888 -18.0982 36.5428 16.1397 144.816 -32.7878 89.8289 224.22 PRESSAVG: 2879000 10.5657 41.488 9.31666 41.4881 -32.4132 7.6976 9.31667 7.6976 28.676 GPRESSAVG: 2879000 10.3241 41.2336 9.43413 41.7715 -32.4845 7.543 9.22329 8.01269 28.845 TIMING: 2879000 CPU: 7581.8, 0.00259681/step Wall: 7581.8, 0.00259681/step, 5.13663 hours remaining, 211.218750 MB of memory in use. ENERGY: 2879000 605.2320 1876.6096 1886.9612 109.4863 -212723.4045 18200.1946 0.0000 0.0000 34521.6348 -155523.2861 298.8564 -190044.9209 -155432.5256 299.2703 161.5643 201.4977 560712.8349 2.2762 2.2282 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2880000 WRITING COORDINATES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2880000 -275.287 -50.9029 -53.0529 -50.9022 94.0409 51.7602 -53.052 51.7599 -18.7835 GPRESSURE: 2880000 -215.297 -28.0597 -189.678 -67.5091 90.7866 127.259 -40.5279 -9.90692 34.9994 PRESSAVG: 2880000 -5.50874 -10.6107 -16.3644 -10.6107 -28.5561 4.41329 -16.3643 4.41333 28.7898 GPRESSAVG: 2880000 -4.95345 -10.5682 -15.9301 -10.4924 -28.6306 4.3164 -16.7608 4.72476 28.7641 TIMING: 2880000 CPU: 7584.43, 0.00263196/step Wall: 7584.43, 0.00263196/step, 5.20543 hours remaining, 211.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880000 619.7841 1903.5313 1876.8961 106.2394 -213032.0733 18139.2830 0.0000 0.0000 34723.5392 -155662.8002 300.6043 -190386.3393 -155562.2373 299.0565 -66.6766 -29.8370 562966.4544 -1.7583 -1.6066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2880000 WRITING VELOCITIES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7588.58 LDB: ============== END OF LOAD BALANCING =============== 7588.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7588.58 LDB: ============= START OF LOAD BALANCING ============== 7588.84 LDB: Largest compute 5796 load 0.026890 is 22.4% of average load 0.120281 LDB: Average compute 0.001359 is 1.1% of average load 0.120281 LDB: TIME 7588.85 LOAD: AVG 0.120281 MAX 0.169711 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 7588.85 LOAD: AVG 0.120281 MAX 0.169712 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.984 MB LDB: TIME 7588.85 LOAD: AVG 0.120281 MAX 0.169712 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7588.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7588.85 PRESSURE: 2881000 24.3884 31.7676 -156.335 31.768 182.875 97.0981 -156.335 97.0995 87.0675 GPRESSURE: 2881000 21.199 130.12 -174.712 -14.6538 212.523 99.6836 -133.169 72.4714 164.548 PRESSAVG: 2881000 3.80527 -0.274487 11.7093 -0.274491 20.827 24.4734 11.7092 24.4733 -25.4507 GPRESSAVG: 2881000 3.35499 -0.552829 11.3987 -0.366059 21.1509 24.2183 12.234 24.6659 -25.3012 TIMING: 2881000 CPU: 7587.05, 0.00261446/step Wall: 7587.05, 0.00261446/step, 5.1701 hours remaining, 214.871094 MB of memory in use. ENERGY: 2881000 633.3470 1853.5558 1898.7372 111.7346 -212827.6086 18112.1106 0.0000 0.0000 34656.9092 -155561.2143 300.0275 -190218.1234 -155469.9555 299.4210 98.1103 132.7567 560457.1549 -0.2728 -0.2651 PRESSURE: 2882000 -273.402 -153.052 -22.2549 -153.053 244.502 -4.54821 -22.2544 -4.54783 -10.5173 GPRESSURE: 2882000 -190.755 -130.189 -69.1944 -229.209 238.462 17.0874 -10.5731 48.4152 16.4805 PRESSAVG: 2882000 13.23 16.2473 32.3738 16.2473 -3.42432 8.60437 32.3739 8.60434 -6.12444 GPRESSAVG: 2882000 13.4848 16.5543 32.5249 16.2596 -3.57529 8.90694 32.4407 7.88039 -6.09552 TIMING: 2882000 CPU: 7589.64, 0.00259022/step Wall: 7589.64, 0.00259022/step, 5.12145 hours remaining, 214.882812 MB of memory in use. ENERGY: 2882000 635.3220 1865.3374 1853.5811 109.7893 -213193.1757 18121.3941 0.0000 0.0000 34485.7088 -156122.0430 298.5454 -190607.7518 -156024.6029 299.2016 -13.1390 21.3961 560891.0361 1.2271 1.2713 PRESSURE: 2883000 -156.466 3.39945 8.18817 3.4017 129.182 107.567 8.18835 107.569 -94.7302 GPRESSURE: 2883000 -114.847 -25.5596 -49.8951 81.0268 119.627 114.289 38.153 68.1803 -32.0358 PRESSAVG: 2883000 6.0315 -49.1096 10.5677 -49.1096 2.93255 42.3791 10.5676 42.3791 8.61226 GPRESSAVG: 2883000 6.00524 -49.4002 10.7948 -49.3423 2.99674 42.446 10.1304 42.5649 8.5718 TIMING: 2883000 CPU: 7592.24, 0.00260281/step Wall: 7592.24, 0.00260281/step, 5.1456 hours remaining, 214.882812 MB of memory in use. ENERGY: 2883000 651.2065 1946.3643 1825.0257 106.8284 -213283.1320 18100.2699 0.0000 0.0000 34394.0431 -156259.3941 297.7519 -190653.4372 -156159.3533 298.2011 -40.6715 -9.0854 559862.7278 5.8588 5.8579 PRESSURE: 2884000 -214.024 -35.4021 -36.6169 -35.4018 50.7009 -20.7203 -36.6179 -20.7204 -101.156 GPRESSURE: 2884000 -152.573 -42.1163 -60.341 -24.959 96.3605 -38.0507 -41.5458 -37.2616 -104.765 PRESSAVG: 2884000 -28.0386 -1.55837 6.0417 -1.55836 14.9101 0.266291 6.0417 0.266275 -0.821393 GPRESSAVG: 2884000 -28.0246 -0.901001 5.66211 -1.47253 14.9817 0.213089 6.70234 0.463917 -0.77394 TIMING: 2884000 CPU: 7594.85, 0.00260659/step Wall: 7594.85, 0.00260659/step, 5.15236 hours remaining, 214.882812 MB of memory in use. ENERGY: 2884000 641.8683 1941.0350 1835.8998 110.3326 -213122.8975 18208.7829 0.0000 0.0000 34655.6808 -155729.2981 300.0169 -190384.9789 -155624.0546 298.7122 -88.1596 -53.6593 562085.9681 -4.6499 -4.6056 LDB: ============= START OF LOAD BALANCING ============== 7598.99 LDB: ============== END OF LOAD BALANCING =============== 7598.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7598.99 LDB: ============= START OF LOAD BALANCING ============== 7599.25 LDB: Largest compute 5796 load 0.027580 is 22.9% of average load 0.120262 LDB: Average compute 0.001357 is 1.1% of average load 0.120262 LDB: TIME 7599.26 LOAD: AVG 0.120262 MAX 0.170509 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.383 MB LDB: TIME 7599.26 LOAD: AVG 0.120262 MAX 0.170509 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 7599.26 LOAD: AVG 0.120262 MAX 0.170509 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: ============== END OF LOAD BALANCING =============== 7599.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7599.26 PRESSURE: 2885000 -16.7294 18.8397 78.9134 18.8388 -265.291 -83.9202 78.9128 -83.9206 105.586 GPRESSURE: 2885000 8.03618 80.1659 139.05 -19.3209 -241.362 7.21021 25.5621 -103.467 151.433 PRESSAVG: 2885000 -7.86845 11.5743 19.6992 11.5743 22.2309 4.58703 19.6992 4.58703 3.75571 GPRESSAVG: 2885000 -7.61949 11.3819 19.6013 11.5655 21.9078 4.77658 19.3772 4.92417 3.79774 TIMING: 2885000 CPU: 7597.46, 0.00261396/step Wall: 7597.46, 0.00261396/step, 5.16621 hours remaining, 210.546875 MB of memory in use. ENERGY: 2885000 693.7353 1883.2640 1856.3734 109.2895 -213307.4116 18158.6860 0.0000 0.0000 34786.4622 -155819.6012 301.1491 -190606.0634 -155722.4670 299.3493 -58.8114 -27.2975 560611.1398 6.0394 6.0287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2885000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2885000 WRITING COORDINATES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2886000 -276.581 1.61992 23.3098 1.62045 -43.7108 52.1168 23.3096 52.1177 170.832 GPRESSURE: 2886000 -185.401 40.9576 -18.7871 71.2066 -17.4718 42.9617 63.8414 89.268 141.606 PRESSAVG: 2886000 -21.97 -30.6752 -6.69968 -30.6752 -2.35241 -8.58735 -6.6997 -8.58733 34.5445 GPRESSAVG: 2886000 -22.1093 -31.0743 -6.97035 -30.1288 -2.32589 -8.63937 -6.44166 -8.76412 34.5005 TIMING: 2886000 CPU: 7600.08, 0.00261657/step Wall: 7600.08, 0.00261657/step, 5.17064 hours remaining, 210.746094 MB of memory in use. ENERGY: 2886000 643.1757 1892.6482 1845.9130 95.8264 -212544.3882 17963.3751 0.0000 0.0000 34538.4874 -155564.9625 299.0023 -190103.4499 -155479.5141 299.1954 -49.8199 -20.4224 560537.8942 3.4074 3.3551 PRESSURE: 2887000 11.4322 -7.01032 -120.176 -7.01001 -209.697 9.06122 -120.175 9.06136 -40.9011 GPRESSURE: 2887000 44.8845 -21.3283 -150.739 -2.15417 -137.952 -21.7044 -25.023 14.3665 -55.0932 PRESSAVG: 2887000 -19.5235 8.89669 -20.4 8.8967 30.4673 -17.6644 -20.4 -17.6644 10.0327 GPRESSAVG: 2887000 -19.4129 8.80596 -20.4116 8.49082 30.3393 -18.094 -20.4575 -17.5002 10.011 TIMING: 2887000 CPU: 7602.67, 0.00259102/step Wall: 7602.67, 0.00259102/step, 5.11943 hours remaining, 210.746094 MB of memory in use. ENERGY: 2887000 646.4775 1821.0434 1873.5086 103.8311 -212597.0513 17962.0627 0.0000 0.0000 34758.4815 -155431.6465 300.9068 -190190.1280 -155336.0843 300.0452 -79.7218 -49.3870 562581.2922 6.9922 6.9792 PRESSURE: 2888000 -170.127 -149.152 113.098 -149.153 -296.909 -146.683 113.098 -146.683 -23.5758 GPRESSURE: 2888000 -164.155 -309.651 113.102 -17.5829 -226.807 -75.7102 108.048 -174.349 -6.97445 PRESSAVG: 2888000 -3.14362 2.30811 6.97916 2.30812 1.21342 3.2503 6.97917 3.25031 -11.9797 GPRESSAVG: 2888000 -2.89207 2.44036 6.78654 2.65715 1.20445 3.40602 7.43393 3.00502 -11.9382 TIMING: 2888000 CPU: 7605.27, 0.00260069/step Wall: 7605.27, 0.00260069/step, 5.1378 hours remaining, 210.746094 MB of memory in use. ENERGY: 2888000 644.9135 1849.3300 1846.7299 102.2872 -212523.2300 17811.1582 0.0000 0.0000 34485.9618 -155782.8494 298.5476 -190268.8112 -155682.9437 299.3978 -163.5374 -132.6455 562899.1904 -4.6366 -4.5419 LDB: ============= START OF LOAD BALANCING ============== 7609.41 LDB: ============== END OF LOAD BALANCING =============== 7609.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7609.42 LDB: ============= START OF LOAD BALANCING ============== 7609.68 LDB: Largest compute 5796 load 0.025651 is 21.3% of average load 0.120195 LDB: Average compute 0.001351 is 1.1% of average load 0.120195 LDB: TIME 7609.68 LOAD: AVG 0.120195 MAX 0.169946 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.832 MB LDB: TIME 7609.68 LOAD: AVG 0.120195 MAX 0.169946 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: TIME 7609.68 LOAD: AVG 0.120195 MAX 0.169946 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7609.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7609.69 PRESSURE: 2889000 -220.186 184.238 48.5079 184.238 50.3946 -76.7768 48.508 -76.7765 -50.9517 GPRESSURE: 2889000 -217.429 175.735 51.7855 232.739 80.0601 -113.361 9.29497 -58.0028 14.9775 PRESSAVG: 2889000 10.8843 13.015 10.8527 13.015 -19.1242 -23.1488 10.8526 -23.1488 11.4588 GPRESSAVG: 2889000 10.7747 13.6069 10.8836 12.5592 -18.9655 -22.8874 10.4379 -22.9036 11.6475 TIMING: 2889000 CPU: 7607.88, 0.00261251/step Wall: 7607.88, 0.00261251/step, 5.16044 hours remaining, 211.062500 MB of memory in use. ENERGY: 2889000 653.7117 1913.8424 1841.3734 113.1901 -213224.3470 18129.2212 0.0000 0.0000 34275.3300 -156297.6781 296.7242 -190573.0081 -156205.2974 298.2838 -73.5809 -40.7973 561989.2666 1.0730 1.1522 PRESSURE: 2890000 -148.008 147.086 -12.5248 147.086 147.911 77.078 -12.525 77.0775 -24.0895 GPRESSURE: 2890000 -131.009 112.325 -45.3149 192.101 194.387 42.2483 -2.14482 25.066 22.4676 PRESSAVG: 2890000 26.3838 -3.35896 3.30896 -3.35897 21.3083 -9.06438 3.30899 -9.0643 -23.9122 GPRESSAVG: 2890000 26.5123 -3.40395 3.07359 -3.39503 21.1844 -9.52335 3.29769 -9.29169 -23.9266 TIMING: 2890000 CPU: 7610.48, 0.00259458/step Wall: 7610.48, 0.00259458/step, 5.12429 hours remaining, 211.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890000 622.6016 1888.4124 1836.5757 104.0157 -213249.4660 18298.7822 0.0000 0.0000 34365.9405 -156133.1378 297.5086 -190499.0783 -156037.8980 297.9064 -8.0621 28.6153 563719.5660 7.9266 7.9234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2890000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2890000 WRITING COORDINATES TO RESTART FILE AT STEP 2890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2891000 -280.579 -49.5135 9.57768 -49.5132 -265.606 170.061 9.57766 170.062 65.6849 GPRESSURE: 2891000 -241.109 -158.029 100.459 -41.0622 -212.646 116.199 -34.3675 144.919 71.3924 PRESSAVG: 2891000 30.6177 -13.6034 -14.5496 -13.6034 -2.04198 17.7375 -14.5496 17.7374 -17.8601 GPRESSAVG: 2891000 30.5045 -13.6911 -14.4058 -13.6214 -1.87275 17.6244 -14.3843 18.4051 -18.0089 TIMING: 2891000 CPU: 7613.13, 0.00265652/step Wall: 7613.13, 0.00265652/step, 5.24589 hours remaining, 211.062500 MB of memory in use. ENERGY: 2891000 618.9624 1908.1912 1818.3698 103.2935 -213280.5964 18012.2451 0.0000 0.0000 34341.8997 -156477.6346 297.3005 -190819.5344 -156381.3984 297.5967 -160.1668 -127.4541 561753.7104 3.5719 3.5409 PRESSURE: 2892000 -11.519 -79.5331 69.3638 -79.5332 173.859 93.1988 69.3636 93.1986 -32.4282 GPRESSURE: 2892000 -19.8687 -84.3664 85.0798 -2.68934 245.338 63.7932 58.3142 75.9867 7.39206 PRESSAVG: 2892000 -3.28738 18.0614 12.9483 18.0614 12.9855 -1.76742 12.9483 -1.76743 -3.6389 GPRESSAVG: 2892000 -3.36349 17.7295 13.3146 18.4288 12.7867 -1.16605 12.6974 -2.12612 -3.51608 TIMING: 2892000 CPU: 7615.74, 0.00260529/step Wall: 7615.74, 0.00260529/step, 5.144 hours remaining, 211.062500 MB of memory in use. ENERGY: 2892000 653.2688 1770.7860 1881.8471 104.3760 -213152.8624 18270.0469 0.0000 0.0000 34396.4035 -156076.1340 297.7723 -190472.5375 -155984.9392 297.5366 43.3039 77.6205 562343.4221 2.0197 1.9690 LDB: ============= START OF LOAD BALANCING ============== 7619.88 LDB: ============== END OF LOAD BALANCING =============== 7619.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7619.88 LDB: ============= START OF LOAD BALANCING ============== 7620.14 LDB: Largest compute 5796 load 0.024491 is 20.4% of average load 0.120321 LDB: Average compute 0.001357 is 1.1% of average load 0.120321 LDB: TIME 7620.15 LOAD: AVG 0.120321 MAX 0.172325 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.062 MB LDB: TIME 7620.15 LOAD: AVG 0.120321 MAX 0.172325 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 7620.15 LOAD: AVG 0.120321 MAX 0.172325 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7620.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7620.15 PRESSURE: 2893000 52.6742 67.7208 -88.098 67.7192 294.715 102.704 -88.0981 102.703 -187.095 GPRESSURE: 2893000 119.704 145.072 -66.031 92.473 231.549 97.4068 -128.833 39.5636 -96.6146 PRESSAVG: 2893000 35.9401 -5.18031 -0.501211 -5.18033 7.59621 11.8822 -0.501228 11.8821 -25.8669 GPRESSAVG: 2893000 35.8899 -4.5165 -0.958329 -5.49971 7.44999 12.102 -0.54101 11.7173 -25.916 TIMING: 2893000 CPU: 7618.35, 0.00261071/step Wall: 7618.35, 0.00261071/step, 5.15398 hours remaining, 213.363281 MB of memory in use. ENERGY: 2893000 628.8023 1797.9482 1839.1817 99.9701 -213303.9963 18303.7489 0.0000 0.0000 34681.3175 -155953.0276 300.2388 -190634.3451 -155854.8974 298.8612 53.4313 84.8795 562410.2684 5.8898 5.8080 PRESSURE: 2894000 98.6898 61.2975 64.6619 61.2977 -81.9392 -47.189 64.661 -47.1899 -184.274 GPRESSURE: 2894000 92.3029 20.7564 16.1993 119.51 -67.6154 -83.0323 144.538 -116.878 -87.4522 PRESSAVG: 2894000 8.55097 -26.2227 -3.73814 -26.2227 -0.383872 30.6106 -3.73814 30.6106 2.38846 GPRESSAVG: 2894000 8.68972 -26.8985 -3.29135 -25.8332 -0.153271 30.2335 -4.07596 31.1146 2.13905 TIMING: 2894000 CPU: 7620.95, 0.00259887/step Wall: 7620.95, 0.00259887/step, 5.12988 hours remaining, 213.433594 MB of memory in use. ENERGY: 2894000 639.6460 1875.4109 1855.5289 102.3330 -212821.6659 17961.1944 0.0000 0.0000 34694.8234 -155692.7295 300.3558 -190387.5528 -155597.4180 299.2055 -55.8412 -20.9216 561238.2197 3.5185 3.5585 PRESSURE: 2895000 -69.2436 93.9353 14.4797 93.9351 -42.5073 -116.016 14.4803 -116.015 35.0947 GPRESSURE: 2895000 -15.6836 108.599 76.642 8.41556 21.1626 -130.821 -27.6292 -131.259 15.3926 PRESSAVG: 2895000 -13.7768 -6.47596 -4.56696 -6.47598 26.5879 3.74499 -4.56698 3.74499 -9.74401 GPRESSAVG: 2895000 -13.5561 -6.54015 -4.72955 -6.51901 26.6587 3.41596 -4.83735 3.86149 -9.64341 TIMING: 2895000 CPU: 7623.53, 0.00258591/step Wall: 7623.53, 0.00258591/step, 5.10358 hours remaining, 213.433594 MB of memory in use. ENERGY: 2895000 634.0577 1933.1254 1885.6388 90.6640 -212802.3417 18066.6244 0.0000 0.0000 34717.7297 -155474.5018 300.5541 -190192.2314 -155376.6582 300.5399 -25.5521 6.9572 561334.2980 1.0224 1.1531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2895000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2895000 WRITING COORDINATES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2896000 -20.8689 140.291 -63.3025 140.29 -178.814 -61.7768 -63.3022 -61.778 -240.027 GPRESSURE: 2896000 -8.0624 124.882 -87.1756 184.151 -140.317 -123.574 -13.7937 19.7759 -192.583 PRESSAVG: 2896000 22.706 2.47029 -14.4911 2.4703 9.24058 22.7868 -14.4911 22.7868 -40.5313 GPRESSAVG: 2896000 22.66 2.47559 -14.67 2.21548 8.95559 22.7847 -14.0518 22.8855 -40.2902 TIMING: 2896000 CPU: 7626.83, 0.00329957/step Wall: 7626.83, 0.00329957/step, 6.51116 hours remaining, 213.433594 MB of memory in use. ENERGY: 2896000 614.9016 1828.0978 1879.0671 121.6639 -212250.0328 17741.1185 0.0000 0.0000 34442.3145 -155622.8694 298.1698 -190065.1839 -155521.7798 299.9485 -146.5700 -113.6542 561812.7368 -2.8616 -2.8915 LDB: ============= START OF LOAD BALANCING ============== 7630.98 LDB: ============== END OF LOAD BALANCING =============== 7630.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7630.98 LDB: ============= START OF LOAD BALANCING ============== 7631.24 LDB: Largest compute 5796 load 0.025369 is 21.1% of average load 0.120275 LDB: Average compute 0.001357 is 1.1% of average load 0.120275 LDB: TIME 7631.24 LOAD: AVG 0.120275 MAX 0.168595 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.719 MB LDB: TIME 7631.24 LOAD: AVG 0.120275 MAX 0.168595 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 7631.24 LOAD: AVG 0.120275 MAX 0.168595 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7631.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7631.25 PRESSURE: 2897000 -29.6818 -87.961 -13.047 -87.9602 -200.606 42.7651 -13.0456 42.7647 -18.7566 GPRESSURE: 2897000 -35.7044 -45.0291 40.4006 -44.2763 -107.472 117.565 -72.0043 36.0532 -4.21276 PRESSAVG: 2897000 8.68173 16.1172 -16.7993 16.1171 -9.09241 -8.1667 -16.7993 -8.16669 10.8878 GPRESSAVG: 2897000 8.41405 16.5118 -17.1509 16.1904 -8.78243 -7.8889 -16.3025 -8.34016 10.8094 TIMING: 2897000 CPU: 7629.45, 0.00261495/step Wall: 7629.45, 0.00261495/step, 5.15944 hours remaining, 212.859375 MB of memory in use. ENERGY: 2897000 651.7436 1890.8968 1843.4590 99.4139 -212663.7871 17988.8121 0.0000 0.0000 34406.0268 -155783.4349 297.8556 -190189.4618 -155683.0580 299.4721 -83.0149 -49.1298 561185.3284 3.4924 3.4804 PRESSURE: 2898000 -13.061 76.6959 -13.9751 76.6956 -97.0327 86.54 -13.9755 86.5398 -35.5175 GPRESSURE: 2898000 56.1961 -22.0082 -9.3182 182.268 -85.2975 39.8977 -80.8667 124.095 -3.83275 PRESSAVG: 2898000 -15.9025 20.5036 19.196 20.5036 -39.7053 2.55473 19.196 2.55473 22.438 GPRESSAVG: 2898000 -15.6678 20.1689 19.164 20.9852 -39.9449 2.36049 18.7812 2.75834 22.4962 TIMING: 2898000 CPU: 7632.04, 0.00259072/step Wall: 7632.04, 0.00259072/step, 5.11091 hours remaining, 213.062500 MB of memory in use. ENERGY: 2898000 635.1048 1866.6606 1875.4914 111.4376 -212724.1326 18036.2320 0.0000 0.0000 34631.5959 -155567.6103 299.8084 -190199.2062 -155476.0768 298.9223 -48.5371 -10.9781 561702.1540 -11.0566 -11.0388 PRESSURE: 2899000 192.952 17.1501 -59.4359 17.1494 -147.421 15.9547 -59.4357 15.9562 24.4788 GPRESSURE: 2899000 184.289 -74.3988 -36.3839 31.1812 -57.2077 -89.2886 -46.5047 68.0188 53.4605 PRESSAVG: 2899000 15.3058 -14.0812 5.18106 -14.0811 -20.9772 15.2143 5.18107 15.2143 10.0149 GPRESSAVG: 2899000 15.2931 -14.082 5.0812 -14.3229 -20.9973 15.4145 5.48343 15.0569 10.0673 TIMING: 2899000 CPU: 7634.64, 0.002597/step Wall: 7634.64, 0.002597/step, 5.12259 hours remaining, 213.062500 MB of memory in use. ENERGY: 2899000 685.9189 1910.2649 1860.0809 111.5975 -212418.6490 18098.9401 0.0000 0.0000 34492.6635 -155259.1831 298.6056 -189751.8466 -155162.5286 300.2379 23.3367 60.1805 561355.9504 1.4478 1.4544 PRESSURE: 2900000 -116.572 -16.4313 -24.4568 -16.4294 -163.594 126.589 -24.4585 126.589 -87.3609 GPRESSURE: 2900000 -48.8228 4.97838 -103.769 -77.0027 -184.243 46.7879 15.2446 158.619 -31.1587 PRESSAVG: 2900000 20.907 -3.47001 15.9746 -3.46996 -5.09958 -7.13946 15.9746 -7.13949 -10.789 GPRESSAVG: 2900000 20.7735 -3.45164 16.2445 -3.19465 -5.06415 -7.48254 15.9446 -7.05505 -10.8824 TIMING: 2900000 CPU: 7637.23, 0.00259139/step Wall: 7637.23, 0.00259139/step, 5.1108 hours remaining, 213.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900000 643.0783 1935.7939 1857.8209 106.0337 -212805.1853 18175.7685 0.0000 0.0000 34496.4257 -155590.2643 298.6382 -190086.6900 -155497.5911 299.8446 -122.5090 -88.0749 564851.6818 1.6728 1.6090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2900000 WRITING COORDINATES TO RESTART FILE AT STEP 2900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7641.38 LDB: ============== END OF LOAD BALANCING =============== 7641.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7641.39 LDB: ============= START OF LOAD BALANCING ============== 7641.65 LDB: Largest compute 5796 load 0.024970 is 20.8% of average load 0.120232 LDB: Average compute 0.001357 is 1.1% of average load 0.120232 LDB: TIME 7641.65 LOAD: AVG 0.120232 MAX 0.168293 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 7641.65 LOAD: AVG 0.120232 MAX 0.168293 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: TIME 7641.65 LOAD: AVG 0.120232 MAX 0.168293 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: ============== END OF LOAD BALANCING =============== 7641.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7641.66 PRESSURE: 2901000 -35.9092 58.0644 -87.6992 58.0645 247.239 61.9856 -87.6996 61.9855 -46.3279 GPRESSURE: 2901000 13.8383 73.768 -85.6516 6.80664 291.723 -60.1175 -24.967 127.73 -25.2796 PRESSAVG: 2901000 -1.30011 -20.3259 8.30406 -20.3259 21.6987 -0.195224 8.30405 -0.195219 -16.4505 GPRESSAVG: 2901000 -1.14879 -21.051 8.32274 -19.8269 21.7333 -0.134433 8.20387 0.0200052 -16.628 TIMING: 2901000 CPU: 7639.85, 0.00262213/step Wall: 7639.85, 0.00262213/step, 5.1707 hours remaining, 211.503906 MB of memory in use. ENERGY: 2901000 688.5501 1878.6084 1843.5010 105.3699 -212846.6171 18239.4136 0.0000 0.0000 34726.8873 -155364.2868 300.6333 -190091.1741 -155266.7893 299.5971 55.0008 93.4274 561258.9236 1.3160 1.3188 PRESSURE: 2902000 193.717 63.866 -62.9712 63.8642 18.0693 -3.23635 -62.9713 -3.2366 -5.98831 GPRESSURE: 2902000 209.072 80.2139 -57.2421 7.29821 68.0501 48.7468 27.1365 -55.4169 22.4735 PRESSAVG: 2902000 23.8284 -17.939 -13.3898 -17.939 -8.94173 15.0082 -13.3898 15.0083 -26.5493 GPRESSAVG: 2902000 23.7664 -17.0556 -13.369 -18.5413 -8.9793 15.0614 -13.5184 14.4158 -26.5781 TIMING: 2902000 CPU: 7642.45, 0.00259638/step Wall: 7642.45, 0.00259638/step, 5.1192 hours remaining, 211.503906 MB of memory in use. ENERGY: 2902000 601.6700 1901.3741 1832.8455 102.9327 -212463.3503 18167.3470 0.0000 0.0000 34474.8575 -155382.3235 298.4515 -189857.1810 -155288.2134 300.5890 68.5992 99.8653 562384.4407 -3.8875 -3.9304 PRESSURE: 2903000 79.2229 -151.807 -66.8448 -151.806 -10.4633 9.76008 -66.8452 9.76008 4.25331 GPRESSURE: 2903000 74.5361 -192.432 1.33193 -166.205 33.7307 16.2662 -97.6518 6.44198 67.2917 PRESSAVG: 2903000 34.4539 -12.9725 -8.34688 -12.9725 -31.5811 8.71215 -8.34691 8.71215 9.93075 GPRESSAVG: 2903000 34.2069 -13.1191 -8.53772 -12.8935 -31.4628 8.35946 -8.15287 9.09716 9.8487 TIMING: 2903000 CPU: 7645.04, 0.00259539/step Wall: 7645.04, 0.00259539/step, 5.11652 hours remaining, 211.503906 MB of memory in use. ENERGY: 2903000 649.4812 1861.5758 1861.0802 98.5254 -212832.6751 18324.6620 0.0000 0.0000 34449.8226 -155587.5279 298.2348 -190037.3505 -155490.4117 299.9446 24.3377 58.5195 562773.5744 4.2678 4.1976 PRESSURE: 2904000 -385.44 0.804375 25.8503 0.804086 -30.8225 -14.0744 25.8492 -14.0744 121.666 GPRESSURE: 2904000 -382.471 -4.60398 84.9138 -21.7536 56.7025 -33.6396 40.1631 11.5632 121.097 PRESSAVG: 2904000 14.3153 -6.14507 -5.55812 -6.14511 -9.26391 2.33365 -5.55816 2.33363 -11.0066 GPRESSAVG: 2904000 14.0606 -6.56935 -5.61099 -6.45307 -8.98475 2.25799 -5.28003 2.29632 -11.0789 TIMING: 2904000 CPU: 7647.63, 0.00258929/step Wall: 7647.63, 0.00258929/step, 5.10377 hours remaining, 211.503906 MB of memory in use. ENERGY: 2904000 664.1499 1808.8846 1832.9051 102.9401 -212474.6157 18096.0241 0.0000 0.0000 34499.5848 -155470.1271 298.6656 -189969.7119 -155370.3381 299.4232 -98.1991 -68.2237 563195.8420 -1.9851 -2.0010 LDB: ============= START OF LOAD BALANCING ============== 7651.77 LDB: ============== END OF LOAD BALANCING =============== 7651.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7651.77 LDB: ============= START OF LOAD BALANCING ============== 7652.03 LDB: Largest compute 5796 load 0.025647 is 21.3% of average load 0.120257 LDB: Average compute 0.001363 is 1.1% of average load 0.120257 LDB: TIME 7652.04 LOAD: AVG 0.120257 MAX 0.169499 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.758 MB LDB: TIME 7652.04 LOAD: AVG 0.120257 MAX 0.169499 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.957 MB LDB: TIME 7652.04 LOAD: AVG 0.120257 MAX 0.169499 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7652.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7652.04 PRESSURE: 2905000 66.5888 17.1357 104.255 17.1352 265.445 -41.3211 104.256 -41.3212 -115.599 GPRESSURE: 2905000 144.541 -30.5773 112.554 48.586 246.408 -34.1595 78.075 -17.6918 -92.3158 PRESSAVG: 2905000 -5.54002 -6.25982 5.42095 -6.2598 6.06952 24.4632 5.42093 24.4632 -2.03839 GPRESSAVG: 2905000 -5.64402 -6.02778 5.22885 -6.71269 5.74204 25.1253 5.10686 24.4094 -1.69066 TIMING: 2905000 CPU: 7650.24, 0.00261224/step Wall: 7650.24, 0.00261224/step, 5.14828 hours remaining, 212.988281 MB of memory in use. ENERGY: 2905000 600.1450 1953.4289 1850.8571 107.6712 -212195.7800 18024.1136 0.0000 0.0000 34339.3714 -155320.1927 297.2786 -189659.5642 -155230.0533 300.8069 72.1446 99.5443 564528.0595 -0.5030 -0.5309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2905000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2905000 WRITING COORDINATES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2906000 -115.606 59.3496 -57.9621 59.35 85.3756 -113.329 -57.9624 -113.331 -57.4901 GPRESSURE: 2906000 -44.9997 38.7223 -41.7989 8.42203 104.128 -67.978 -4.82823 -41.642 -50.3936 PRESSAVG: 2906000 13.9009 -6.37568 22.2813 -6.37571 -24.0338 -12.84 22.2813 -12.8401 6.17343 GPRESSAVG: 2906000 14.0684 -6.35309 22.6812 -6.31232 -24.2259 -13.2336 22.4428 -12.6087 5.92607 TIMING: 2906000 CPU: 7653.71, 0.00347182/step Wall: 7653.71, 0.00347182/step, 6.84141 hours remaining, 213.113281 MB of memory in use. ENERGY: 2906000 641.3254 1916.6571 1828.0246 109.1310 -212843.4103 18121.6617 0.0000 0.0000 34418.3259 -155808.2845 297.9621 -190226.6104 -155720.3107 300.2770 -29.2402 2.9116 563082.0787 -1.3198 -1.4105 PRESSURE: 2907000 -71.7697 77.703 -37.0832 77.7035 180.654 29.2008 -37.0835 29.2001 151.785 GPRESSURE: 2907000 -75.9893 28.4184 -160.709 109.432 187.53 127.502 -30.6571 59.5356 249.008 PRESSAVG: 2907000 -21.6811 17.5865 -17.9151 17.5865 9.33767 1.3303 -17.9151 1.33029 10.4344 GPRESSAVG: 2907000 -21.7758 17.0988 -18.0617 18.4794 9.52668 1.60562 -18.2056 1.16976 10.4219 TIMING: 2907000 CPU: 7656.31, 0.00259373/step Wall: 7656.31, 0.00259373/step, 5.11036 hours remaining, 213.113281 MB of memory in use. ENERGY: 2907000 581.5973 1889.7067 1897.4200 112.2541 -213497.1302 18497.9673 0.0000 0.0000 34578.9655 -155939.2193 299.3528 -190518.1848 -155851.8894 298.4480 86.8898 120.1828 560968.0830 -0.6363 -0.6090 PRESSURE: 2908000 63.4799 96.5146 127.511 96.5154 168.63 150.104 127.512 150.104 -122.99 GPRESSURE: 2908000 114.203 49.2256 110.324 60.7364 167.461 96.1198 135.966 122.896 -75.9558 PRESSAVG: 2908000 -6.3058 -40.5148 15.0229 -40.5148 7.1228 35.5227 15.0229 35.5227 5.3484 GPRESSAVG: 2908000 -6.28593 -39.9558 14.7291 -40.7182 6.96624 34.8724 15.3779 36.1754 5.4011 TIMING: 2908000 CPU: 7658.9, 0.00259058/step Wall: 7658.9, 0.00259058/step, 5.10345 hours remaining, 213.113281 MB of memory in use. ENERGY: 2908000 645.1296 1845.4632 1859.6276 101.7521 -212321.8028 18023.1237 0.0000 0.0000 34531.0096 -155315.6968 298.9376 -189846.7064 -155217.6640 299.3413 36.3732 68.5694 562918.5303 2.0551 2.0271 LDB: ============= START OF LOAD BALANCING ============== 7663.04 LDB: ============== END OF LOAD BALANCING =============== 7663.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7663.04 LDB: ============= START OF LOAD BALANCING ============== 7663.3 LDB: Largest compute 5796 load 0.024455 is 20.3% of average load 0.120385 LDB: Average compute 0.001360 is 1.1% of average load 0.120385 LDB: TIME 7663.3 LOAD: AVG 0.120385 MAX 0.169916 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.656 MB LDB: TIME 7663.3 LOAD: AVG 0.120385 MAX 0.169916 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.859 MB LDB: TIME 7663.3 LOAD: AVG 0.120385 MAX 0.169916 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.859 MB LDB: ============== END OF LOAD BALANCING =============== 7663.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7663.31 PRESSURE: 2909000 -114.666 -12.5713 64.6044 -12.5719 81.5891 -69.2661 64.6047 -69.2661 -31.1667 GPRESSURE: 2909000 -77.786 -36.3608 132.643 -70.4401 101.266 -35.9004 16.0555 -110.387 -5.95921 PRESSAVG: 2909000 26.7948 3.95867 -34.4418 3.95861 -5.46827 36.7091 -34.4418 36.7091 9.36164 GPRESSAVG: 2909000 26.8343 4.09619 -34.3693 4.10279 -5.28558 37.2821 -34.5276 36.1277 9.36211 TIMING: 2909000 CPU: 7661.5, 0.00259756/step Wall: 7661.5, 0.00259756/step, 5.11647 hours remaining, 210.082031 MB of memory in use. ENERGY: 2909000 640.5666 1911.1470 1842.2742 109.1690 -212573.7855 18043.6689 0.0000 0.0000 34443.1088 -155583.8509 298.1766 -190026.9598 -155496.6389 299.7940 -21.4147 5.8401 562094.8777 10.2294 10.3036 PRESSURE: 2910000 -363.77 -173.92 -145.189 -173.919 139.986 -10.7948 -145.188 -10.7952 399.093 GPRESSURE: 2910000 -265.08 -276.401 -78.2603 -121.036 144.709 -87.4706 -186.571 -27.5229 403.987 PRESSAVG: 2910000 -20.9544 16.5609 47.5232 16.5609 1.6524 12.9872 47.5232 12.9872 25.1301 GPRESSAVG: 2910000 -21.1222 16.2978 47.7137 16.1685 2.02738 12.6729 47.2702 13.2469 24.8711 TIMING: 2910000 CPU: 7664.09, 0.00259211/step Wall: 7664.09, 0.00259211/step, 5.10502 hours remaining, 210.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910000 589.6573 1898.7894 1874.0527 112.6493 -213389.1752 18140.8417 0.0000 0.0000 34774.4363 -155998.7485 301.0450 -190773.1848 -155912.7660 299.1318 58.4364 94.5384 558723.9941 1.9427 1.9254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2910000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2910000 WRITING COORDINATES TO RESTART FILE AT STEP 2910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2911000 61.3405 -99.892 93.9689 -99.8938 -176.277 118.623 93.9683 118.624 128.468 GPRESSURE: 2911000 104.421 -180.893 80.1565 -97.1099 -143.975 104.835 58.6975 164.649 158.426 PRESSAVG: 2911000 -3.71555 -23.906 -5.97338 -23.9061 1.49747 -16.6782 -5.97337 -16.6782 18.9106 GPRESSAVG: 2911000 -3.65514 -23.5086 -5.86797 -23.7669 1.21625 -16.6535 -5.57036 -16.3209 18.9901 TIMING: 2911000 CPU: 7666.73, 0.00264091/step Wall: 7666.73, 0.00264091/step, 5.20039 hours remaining, 210.082031 MB of memory in use. ENERGY: 2911000 666.7372 1812.4068 1846.7419 105.9953 -213247.3994 18248.3014 0.0000 0.0000 34604.0331 -155963.1837 299.5698 -190567.2168 -155870.2766 298.2699 4.5107 39.6241 560890.6760 5.5642 5.5171 PRESSURE: 2912000 123.341 49.0092 98.8882 49.0089 -87.1677 -29.8043 98.8883 -29.804 77.1656 GPRESSURE: 2912000 150.772 -91.6895 70.279 54.0078 -12.2174 24.3572 112.694 -33.5377 64.2971 PRESSAVG: 2912000 6.04177 0.604266 -7.76681 0.60432 -1.02743 -26.1051 -7.76679 -26.1051 -0.416715 GPRESSAVG: 2912000 5.68887 0.381914 -7.93078 1.0481 -0.76478 -26.0498 -7.69488 -26.2561 -0.436862 TIMING: 2912000 CPU: 7669.33, 0.00259616/step Wall: 7669.33, 0.00259616/step, 5.11155 hours remaining, 210.082031 MB of memory in use. ENERGY: 2912000 607.7285 1854.8796 1822.7420 103.9929 -212985.6746 18165.6710 0.0000 0.0000 34644.0067 -155786.6540 299.9158 -190430.6607 -155684.0062 298.7689 37.7797 67.6172 562484.8293 1.5325 1.4957 LDB: ============= START OF LOAD BALANCING ============== 7673.47 LDB: ============== END OF LOAD BALANCING =============== 7673.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7673.47 LDB: ============= START OF LOAD BALANCING ============== 7673.73 LDB: Largest compute 5796 load 0.025089 is 20.9% of average load 0.120236 LDB: Average compute 0.001359 is 1.1% of average load 0.120236 LDB: TIME 7673.73 LOAD: AVG 0.120236 MAX 0.169806 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 7673.73 LOAD: AVG 0.120236 MAX 0.169806 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.691 MB LDB: TIME 7673.74 LOAD: AVG 0.120236 MAX 0.169806 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7673.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7673.74 PRESSURE: 2913000 -62.8351 -37.5318 64.3485 -37.5313 -63.0803 77.2315 64.3503 77.2308 -60.3266 GPRESSURE: 2913000 7.74335 -42.5305 48.453 -17.7371 -87.7062 85.2112 28.6219 90.0107 -5.52387 PRESSAVG: 2913000 -9.62649 -12.1245 -14.0997 -12.1244 19.9008 10.3235 -14.0996 10.3235 -8.48433 GPRESSAVG: 2913000 -9.16105 -12.2457 -14.0639 -12.3447 19.6041 10.5821 -14.7179 10.3889 -8.61879 TIMING: 2913000 CPU: 7671.94, 0.00261002/step Wall: 7671.94, 0.00261002/step, 5.13812 hours remaining, 210.855469 MB of memory in use. ENERGY: 2913000 673.5133 1829.7746 1857.4417 104.1599 -212649.9290 18166.1416 0.0000 0.0000 34597.9728 -155420.9251 299.5173 -190018.8979 -155327.7934 299.3622 -62.0807 -28.4956 563082.8279 0.5967 0.6081 PRESSURE: 2914000 -244.04 10.398 79.8773 10.3963 -169.924 -61.591 79.878 -61.5904 44.3423 GPRESSURE: 2914000 -171.746 40.2987 67.3483 46.3283 -150.415 -33.3425 142.82 -83.1422 49.6153 PRESSAVG: 2914000 -3.1852 34.8706 -7.13459 34.8706 14.0597 10.0887 -7.13458 10.0887 -5.48797 GPRESSAVG: 2914000 -3.09147 34.8608 -6.88494 34.9752 13.9419 9.72736 -6.69075 10.2002 -5.57852 TIMING: 2914000 CPU: 7674.53, 0.00259511/step Wall: 7674.53, 0.00259511/step, 5.10805 hours remaining, 210.855469 MB of memory in use. ENERGY: 2914000 658.6965 1874.7442 1866.0618 107.3377 -212559.0160 18122.3093 0.0000 0.0000 34458.4998 -155471.3667 298.3099 -189929.8665 -155385.6007 300.5737 -123.2074 -90.8485 564277.8082 1.7955 1.7573 PRESSURE: 2915000 -117.663 -82.2954 68.4401 -82.2952 25.1023 45.6866 68.4391 45.6866 -1.76666 GPRESSURE: 2915000 -51.3215 -165.408 90.494 -75.9886 25.0581 -30.5764 55.2576 24.1163 21.0253 PRESSAVG: 2915000 -25.7028 24.5661 -9.7202 24.5661 7.44491 4.46042 -9.72021 4.46043 9.73719 GPRESSAVG: 2915000 -25.8462 24.859 -9.92664 24.1905 7.58861 4.47699 -9.59982 3.92479 9.66867 TIMING: 2915000 CPU: 7677.13, 0.00259897/step Wall: 7677.13, 0.00259897/step, 5.11491 hours remaining, 210.855469 MB of memory in use. ENERGY: 2915000 677.6237 1873.5354 1860.9115 106.5132 -212495.8100 18107.8639 0.0000 0.0000 34510.8243 -155358.5381 298.7629 -189869.3624 -155257.1957 299.9426 -31.4425 -1.7460 563640.9403 -2.8402 -2.8630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2915000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2915000 WRITING COORDINATES TO RESTART FILE AT STEP 2915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2916000 -349.79 -67.4178 -116.091 -67.4185 -293.96 -165.603 -116.09 -165.605 194.557 GPRESSURE: 2916000 -313.055 -118.627 -9.13522 -90.1647 -266.784 -129.425 -151.284 -164.9 238.265 PRESSAVG: 2916000 -7.70072 5.18004 30.8466 5.18003 2.00622 -17.8285 30.8466 -17.8285 -4.33648 GPRESSAVG: 2916000 -7.69179 4.91177 30.8287 5.38906 1.73651 -17.6924 30.6175 -17.6148 -4.05293 TIMING: 2916000 CPU: 7679.75, 0.00261563/step Wall: 7679.75, 0.00261563/step, 5.14699 hours remaining, 210.980469 MB of memory in use. ENERGY: 2916000 615.3979 1911.9678 1843.5137 102.0887 -212619.5494 17978.9486 0.0000 0.0000 34614.5609 -155553.0717 299.6609 -190167.6326 -155454.7963 299.6419 -149.7311 -113.8581 563865.5772 -3.3437 -3.3361 LDB: ============= START OF LOAD BALANCING ============== 7683.89 LDB: ============== END OF LOAD BALANCING =============== 7683.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7683.89 LDB: ============= START OF LOAD BALANCING ============== 7684.15 LDB: Largest compute 5797 load 0.023912 is 19.9% of average load 0.120258 LDB: Average compute 0.001357 is 1.1% of average load 0.120258 LDB: TIME 7684.16 LOAD: AVG 0.120258 MAX 0.170634 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.773 MB LDB: TIME 7684.16 LOAD: AVG 0.120258 MAX 0.170634 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.844 MB LDB: TIME 7684.16 LOAD: AVG 0.120258 MAX 0.170634 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7684.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7684.16 PRESSURE: 2917000 28.3882 111.183 -168.965 111.182 75.4124 -34.182 -168.966 -34.1806 16.6694 GPRESSURE: 2917000 131.563 112.233 -130.157 106.944 74.2071 -8.13495 -142.231 -56.7246 23.5174 PRESSAVG: 2917000 -14.6298 9.67914 -2.61644 9.67915 -3.67638 -24.9518 -2.61642 -24.9518 -2.25829 GPRESSAVG: 2917000 -14.7132 9.72367 -2.80549 10.0018 -3.35768 -25.062 -2.67184 -24.8761 -2.45969 TIMING: 2917000 CPU: 7682.36, 0.00261549/step Wall: 7682.36, 0.00261549/step, 5.14599 hours remaining, 211.582031 MB of memory in use. ENERGY: 2917000 611.3405 1891.7508 1844.2865 107.2216 -212836.3942 18147.6421 0.0000 0.0000 34634.1536 -155599.9992 299.8305 -190234.1528 -155505.7221 299.3086 40.1567 76.4290 563074.6677 -6.8548 -6.8435 PRESSURE: 2918000 122.202 -33.6416 61.6961 -33.6412 221.111 214.095 61.6957 214.095 149.966 GPRESSURE: 2918000 133.155 -35.0496 70.6114 -45.4488 235.176 111.815 57.1928 247.765 211.597 PRESSAVG: 2918000 -3.14236 -4.9633 -18.8636 -4.96331 5.87247 -19.4889 -18.8636 -19.4889 3.12181 GPRESSAVG: 2918000 -3.33356 -4.5437 -18.518 -5.27533 6.19761 -19.3988 -18.8413 -19.2039 2.94772 TIMING: 2918000 CPU: 7684.95, 0.00259119/step Wall: 7684.95, 0.00259119/step, 5.09744 hours remaining, 211.785156 MB of memory in use. ENERGY: 2918000 639.7333 1912.6379 1885.2412 114.7857 -213465.4401 18633.4376 0.0000 0.0000 34458.4871 -155821.1172 298.3098 -190279.6044 -155731.1634 298.9453 164.4262 193.3091 561396.1678 1.9506 1.9373 PRESSURE: 2919000 137.417 -86.3836 42.3943 -86.3833 245.589 93.0577 42.3949 93.0583 -151.849 GPRESSURE: 2919000 154.577 -42.7369 25.961 -104.951 291.75 42.0745 31.6578 150.071 -127.31 PRESSAVG: 2919000 -2.12468 3.38367 20.8603 3.38368 -5.12426 33.6046 20.8603 33.6046 4.86173 GPRESSAVG: 2919000 -1.9877 2.97175 20.5101 3.87673 -5.18633 33.3291 20.8218 33.7031 4.87433 TIMING: 2919000 CPU: 7687.55, 0.0025986/step Wall: 7687.55, 0.0025986/step, 5.1113 hours remaining, 211.785156 MB of memory in use. ENERGY: 2919000 635.6326 1893.6469 1832.2299 117.7621 -212967.0327 18108.5423 0.0000 0.0000 34653.3700 -155725.8489 299.9969 -190379.2189 -155628.4546 298.9867 77.0523 106.3389 561635.7379 -0.7957 -0.7666 PRESSURE: 2920000 17.8999 75.7717 49.2198 75.7716 86.4524 43.8956 49.2204 43.8949 33.0391 GPRESSURE: 2920000 76.964 134.199 148.579 -11.2865 37.0658 -6.72599 -18.2988 74.3801 124.908 PRESSAVG: 2920000 35.8085 10.0253 -3.6914 10.0253 -58.6613 -7.29271 -3.6914 -7.2927 28.9229 GPRESSAVG: 2920000 36.1776 10.1985 -3.53743 9.33075 -58.7886 -7.08438 -3.44883 -7.92706 28.798 TIMING: 2920000 CPU: 7690.14, 0.00259257/step Wall: 7690.14, 0.00259257/step, 5.09871 hours remaining, 211.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920000 656.3639 1846.6608 1861.8693 98.3894 -212909.2975 18383.3772 0.0000 0.0000 34551.1559 -155511.4810 299.1120 -190062.6369 -155414.5277 300.1162 45.7971 79.6460 563284.4271 2.0234 2.0623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2920000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2920000 WRITING COORDINATES TO RESTART FILE AT STEP 2920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7694.56 LDB: ============== END OF LOAD BALANCING =============== 7694.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7694.56 LDB: ============= START OF LOAD BALANCING ============== 7694.82 LDB: Largest compute 5796 load 0.025748 is 21.4% of average load 0.120200 LDB: Average compute 0.001359 is 1.1% of average load 0.120200 LDB: TIME 7694.82 LOAD: AVG 0.1202 MAX 0.171284 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 7694.82 LOAD: AVG 0.1202 MAX 0.171284 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 7694.82 LOAD: AVG 0.1202 MAX 0.171284 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: ============== END OF LOAD BALANCING =============== 7694.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7694.83 PRESSURE: 2921000 -92.4143 101.308 55.5627 101.309 116.521 -25.3314 55.564 -25.3322 -249.478 GPRESSURE: 2921000 -62.7721 59.3595 -8.49165 141.571 111.436 62.9329 28.8433 13.4677 -178.611 PRESSAVG: 2921000 13.6285 5.45879 16.3261 5.45881 -48.4087 -19.9564 16.3261 -19.9564 21.3371 GPRESSAVG: 2921000 13.455 5.20206 16.1786 5.54527 -48.2665 -20.3069 16.4294 -18.973 21.3717 TIMING: 2921000 CPU: 7693.02, 0.0028808/step Wall: 7693.02, 0.0028808/step, 5.66477 hours remaining, 211.589844 MB of memory in use. ENERGY: 2921000 655.4844 1904.4047 1860.8753 108.1688 -212377.7847 18009.7327 0.0000 0.0000 34589.5061 -155249.6127 299.4440 -189839.1188 -155152.7776 300.1175 -75.1236 -43.3159 563322.7784 -4.4810 -4.4799 PRESSURE: 2922000 234.117 -91.362 53.9526 -91.3612 -59.437 150.202 53.9532 150.2 -0.237724 GPRESSURE: 2922000 207.175 -86.0493 33.5859 -58.4 19.1392 97.682 61.1278 194.695 59.652 PRESSAVG: 2922000 -1.92786 19.0204 -21.4199 19.0203 -11.4244 8.40825 -21.4199 8.40821 22.3858 GPRESSAVG: 2922000 -1.92616 18.6713 -21.1968 19.194 -11.2628 9.15518 -21.5494 8.05274 22.5321 TIMING: 2922000 CPU: 7695.62, 0.00259625/step Wall: 7695.62, 0.00259625/step, 5.10452 hours remaining, 211.589844 MB of memory in use. ENERGY: 2922000 618.9933 1864.4800 1865.2446 118.4103 -212908.0100 18332.4253 0.0000 0.0000 34659.2415 -155449.2151 300.0477 -190108.4565 -155347.9137 300.2853 58.1475 95.3220 561846.9466 3.0112 3.1144 PRESSURE: 2923000 -21.2798 171.3 30.8772 171.299 24.635 30.154 30.8765 30.1551 7.03779 GPRESSURE: 2923000 40.3966 186.863 23.9347 155.97 33.6915 111.992 26.9717 -102.701 30.3923 PRESSAVG: 2923000 9.43896 -6.70656 8.06089 -6.70653 4.21614 8.22369 8.06088 8.22365 -29.4077 GPRESSAVG: 2923000 9.47801 -6.48396 8.57973 -7.08637 4.47803 7.59657 7.42602 8.5427 -29.398 TIMING: 2923000 CPU: 7698.22, 0.0025968/step Wall: 7698.22, 0.0025968/step, 5.10487 hours remaining, 211.589844 MB of memory in use. ENERGY: 2923000 695.5874 1891.2444 1855.2766 109.0262 -213076.7112 18252.4669 0.0000 0.0000 34849.9261 -155423.1837 301.6985 -190273.1098 -155326.9130 300.0535 3.4643 34.8268 562654.7917 -5.2509 -5.1473 PRESSURE: 2924000 -116.292 -182.312 90.4325 -182.312 -349.315 -7.42678 90.4321 -7.4266 112.702 GPRESSURE: 2924000 -100.3 -143.127 -2.15386 -156.448 -327.201 -23.4768 80.9919 16.802 168.491 PRESSAVG: 2924000 -2.25849 -3.03576 2.83645 -3.03573 19.0859 -22.0329 2.83643 -22.0329 -12.9502 GPRESSAVG: 2924000 -2.35973 -3.36842 2.18997 -2.67544 18.9338 -21.9467 3.47807 -21.9621 -12.6971 TIMING: 2924000 CPU: 7700.81, 0.00259391/step Wall: 7700.81, 0.00259391/step, 5.09847 hours remaining, 211.589844 MB of memory in use. ENERGY: 2924000 627.6862 1835.7497 1892.3761 106.5836 -212414.5549 17805.8100 0.0000 0.0000 34603.4580 -155542.8913 299.5648 -190146.3492 -155452.1370 300.1171 -117.6351 -86.3364 563022.5028 1.2924 1.2923 LDB: ============= START OF LOAD BALANCING ============== 7704.95 LDB: ============== END OF LOAD BALANCING =============== 7704.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7704.96 LDB: ============= START OF LOAD BALANCING ============== 7705.22 LDB: Largest compute 5796 load 0.025520 is 21.2% of average load 0.120199 LDB: Average compute 0.001354 is 1.1% of average load 0.120199 LDB: TIME 7705.22 LOAD: AVG 0.120199 MAX 0.174122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 7705.22 LOAD: AVG 0.120199 MAX 0.174122 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.453 MB LDB: TIME 7705.22 LOAD: AVG 0.120199 MAX 0.174122 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.453 MB LDB: ============== END OF LOAD BALANCING =============== 7705.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7705.23 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2925000 WRITING COORDINATES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2925000 171.7 9.3161 -70.1227 9.31664 258.237 -4.54463 -70.1233 -4.54589 -158.911 GPRESSURE: 2925000 186.542 -51.7479 -76.2762 139.753 292.765 75.5022 -6.83109 3.84902 -95.7561 PRESSAVG: 2925000 -39.5335 -1.55126 -5.08711 -1.55127 50.3289 19.0631 -5.08709 19.063 5.47644 GPRESSAVG: 2925000 -39.3011 -1.0939 -5.38019 -1.82835 50.1718 19.3894 -5.29505 18.9431 5.34507 TIMING: 2925000 CPU: 7703.46, 0.00264972/step Wall: 7703.46, 0.00264972/step, 5.20744 hours remaining, 211.472656 MB of memory in use. ENERGY: 2925000 670.9938 1875.2026 1847.6681 95.5810 -213426.6205 18668.1239 0.0000 0.0000 34468.7402 -155800.3109 298.3985 -190269.0511 -155703.3369 299.3506 90.3421 127.8503 561812.2846 5.4240 5.4053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2925000 WRITING VELOCITIES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2926000 -137.724 148.617 -63.8008 148.616 -27.2436 -142.316 -63.8003 -142.317 -195.587 GPRESSURE: 2926000 -73.8176 160.917 -76.2806 153.45 47.2901 -83.9298 -18.8071 -107.732 -219.693 PRESSAVG: 2926000 -24.5836 -4.36903 14.9782 -4.36903 19.1745 -11.7755 14.9782 -11.7755 -4.12871 GPRESSAVG: 2926000 -24.5401 -4.70132 14.9214 -4.26815 18.9989 -11.6263 15.0134 -11.9638 -3.78964 TIMING: 2926000 CPU: 7706.06, 0.00260044/step Wall: 7706.06, 0.00260044/step, 5.10986 hours remaining, 211.472656 MB of memory in use. ENERGY: 2926000 664.6980 1876.7358 1891.5970 109.1631 -212598.0276 18019.3028 0.0000 0.0000 34411.5339 -155624.9970 297.9033 -190036.5309 -155539.0053 299.0753 -120.1850 -82.0736 562700.6039 -3.1793 -3.1103 PRESSURE: 2927000 -196.168 36.816 17.0571 36.8168 -118.131 6.65367 17.0571 6.65479 -6.44686 GPRESSURE: 2927000 -140.113 114.012 -3.43127 37.6325 -91.2865 9.87314 24.8246 31.6208 12.0891 PRESSAVG: 2927000 14.5973 7.77296 4.955 7.77302 -23.1976 -5.24054 4.95503 -5.24053 4.54084 GPRESSAVG: 2927000 14.4588 7.36305 5.31527 7.96137 -22.7338 -5.56239 4.47991 -4.84593 4.42817 TIMING: 2927000 CPU: 7708.66, 0.00259795/step Wall: 7708.66, 0.00259795/step, 5.10424 hours remaining, 211.472656 MB of memory in use. ENERGY: 2927000 676.0967 1852.8509 1869.4887 108.4069 -212899.7390 18056.5389 0.0000 0.0000 34565.6974 -155770.6595 299.2379 -190336.3570 -155677.5589 299.5874 -106.9153 -73.1035 560254.0263 -1.3532 -1.2823 PRESSURE: 2928000 88.326 -61.6202 189.356 -61.619 -74.7026 -5.55189 189.357 -5.55123 -139.113 GPRESSURE: 2928000 121.642 -22.5486 162.307 -102.77 -7.89428 -29.8283 188.81 7.62899 -140.541 PRESSAVG: 2928000 8.0337 13.4862 -5.03107 13.4863 6.78625 10.3834 -5.03106 10.3834 -2.29516 GPRESSAVG: 2928000 8.07457 14.1761 -4.97688 12.9525 7.21107 10.3741 -5.11265 10.5881 -2.58968 TIMING: 2928000 CPU: 7711.26, 0.00260209/step Wall: 7711.26, 0.00260209/step, 5.11166 hours remaining, 211.472656 MB of memory in use. ENERGY: 2928000 643.3583 1834.5392 1850.6516 102.5404 -213015.7856 18279.7131 0.0000 0.0000 34603.4737 -155701.5093 299.5649 -190304.9830 -155608.2146 299.1333 -41.8299 -8.9311 562608.7226 4.1749 4.2320 LDB: ============= START OF LOAD BALANCING ============== 7715.41 LDB: ============== END OF LOAD BALANCING =============== 7715.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7715.41 LDB: ============= START OF LOAD BALANCING ============== 7715.67 LDB: Largest compute 5796 load 0.027262 is 22.7% of average load 0.120159 LDB: Average compute 0.001353 is 1.1% of average load 0.120159 LDB: TIME 7715.67 LOAD: AVG 0.120159 MAX 0.172795 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 7715.67 LOAD: AVG 0.120159 MAX 0.172795 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 7715.67 LOAD: AVG 0.120159 MAX 0.172795 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: ============== END OF LOAD BALANCING =============== 7715.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7715.68 PRESSURE: 2929000 19.9743 -142.886 129.707 -142.887 212.85 97.4483 129.707 97.4476 96.3515 GPRESSURE: 2929000 12.5807 -72.496 166.467 -149.67 279.804 70.6306 72.446 146.066 118.062 PRESSAVG: 2929000 5.2657 -5.16504 -14.222 -5.16504 -7.94318 12.2073 -14.222 12.2073 -4.23235 GPRESSAVG: 2929000 5.15866 -5.60219 -14.2847 -4.81379 -8.10494 12.3653 -14.129 12.2294 -3.91025 TIMING: 2929000 CPU: 7713.88, 0.00261389/step Wall: 7713.88, 0.00261389/step, 5.13411 hours remaining, 211.066406 MB of memory in use. ENERGY: 2929000 643.3663 1942.3692 1853.7721 111.2793 -213365.3887 18239.8570 0.0000 0.0000 34610.2884 -155964.4563 299.6239 -190574.7448 -155869.6388 299.5990 109.7252 136.8157 561832.4334 -2.3033 -2.2855 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2930000 WRITING COORDINATES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2930000 66.3052 -97.7636 -45.6637 -97.7621 38.4537 -18.1903 -45.6639 -18.1886 -109.651 GPRESSURE: 2930000 72.7449 -66.5096 -97.9111 -73.8188 40.4928 -34.3996 -75.9048 -4.45723 -13.9778 PRESSAVG: 2930000 9.65589 34.2463 10.0325 34.2463 28.7589 30.9182 10.0325 30.9181 -27.5925 GPRESSAVG: 2930000 9.91958 34.2784 9.80161 34.2712 28.7873 31.3234 10.4431 30.5734 -27.9256 TIMING: 2930000 CPU: 7716.48, 0.00260945/step Wall: 7716.48, 0.00260945/step, 5.12466 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930000 664.9577 1813.2013 1816.7233 107.4494 -212999.5189 18238.8687 0.0000 0.0000 34347.2992 -156011.0193 297.3472 -190358.3185 -155920.9781 298.8860 -1.6309 33.0866 562586.7557 3.6075 3.5938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2930000 WRITING VELOCITIES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2931000 -10.5088 82.8174 -96.7681 82.8181 170.79 81.5327 -96.7678 81.5315 -7.23719 GPRESSURE: 2931000 21.1409 133.232 -120.827 -25.6349 198.635 8.26561 -42.2179 200.77 26.2654 PRESSAVG: 2931000 9.9618 0.41454 -11.405 0.414555 14.2366 -7.002 -11.4051 -7.002 -26.1898 GPRESSAVG: 2931000 10.0568 0.314231 -11.3618 0.304112 14.0971 -7.45377 -11.1931 -7.01271 -26.213 TIMING: 2931000 CPU: 7719.09, 0.00260255/step Wall: 7719.09, 0.00260255/step, 5.11039 hours remaining, 211.269531 MB of memory in use. ENERGY: 2931000 648.1451 1811.3387 1871.8752 120.7696 -213362.3269 18290.1720 0.0000 0.0000 34695.6614 -155924.3650 300.3630 -190620.0264 -155822.6283 298.2558 51.0147 82.0139 560487.2488 -0.6638 -0.6864 PRESSURE: 2932000 -156.788 114.97 -78.7795 114.971 59.4033 309.158 -78.7791 309.157 -123.715 GPRESSURE: 2932000 -134.758 61.9432 -33.067 186.797 122.351 300.568 -168.199 339.414 -101.841 PRESSAVG: 2932000 -3.77437 -1.07879 -18.5584 -1.07882 18.043 26.8595 -18.5584 26.8595 -10.1079 GPRESSAVG: 2932000 -3.58339 -0.964315 -18.4741 -1.00955 17.9487 27.2719 -18.6433 27.0577 -10.4835 TIMING: 2932000 CPU: 7721.69, 0.0025997/step Wall: 7721.69, 0.0025997/step, 5.10408 hours remaining, 211.269531 MB of memory in use. ENERGY: 2932000 661.3975 1862.9720 1854.1621 104.6673 -213340.7262 18312.5172 0.0000 0.0000 34526.2058 -156018.8042 298.8960 -190545.0100 -155927.6040 298.3877 -73.7000 -38.0826 562256.1000 1.3869 1.2939 LDB: ============= START OF LOAD BALANCING ============== 7725.83 LDB: ============== END OF LOAD BALANCING =============== 7725.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7725.83 LDB: ============= START OF LOAD BALANCING ============== 7726.1 LDB: Largest compute 5796 load 0.026241 is 21.8% of average load 0.120256 LDB: Average compute 0.001357 is 1.1% of average load 0.120256 LDB: TIME 7726.1 LOAD: AVG 0.120256 MAX 0.174634 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.484 MB LDB: TIME 7726.1 LOAD: AVG 0.120256 MAX 0.174634 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.484 MB LDB: TIME 7726.1 LOAD: AVG 0.120256 MAX 0.174634 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7726.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7726.11 PRESSURE: 2933000 -9.07704 161.454 -192.799 161.453 82.0743 124.536 -192.799 124.536 36.6562 GPRESSURE: 2933000 25.5353 156.21 -198.621 206.738 142.127 81.8432 -106.403 186.878 38.9141 PRESSAVG: 2933000 -30.6123 22.222 1.82998 22.222 16.2671 10.9218 1.83 10.9218 19.4069 GPRESSAVG: 2933000 -30.9696 22.7316 1.30459 21.9656 16.124 10.5956 1.58583 11.0804 19.6494 TIMING: 2933000 CPU: 7724.3, 0.00261357/step Wall: 7724.3, 0.00261357/step, 5.13059 hours remaining, 211.515625 MB of memory in use. ENERGY: 2933000 650.0031 1955.8682 1811.4204 109.3182 -213041.4322 18284.5634 0.0000 0.0000 34475.8963 -155754.3626 298.4605 -190230.2589 -155661.5192 298.7235 36.5512 68.8587 560578.8238 1.6872 1.6013 PRESSURE: 2934000 22.0479 -137.98 1.22137 -137.979 425.67 8.84897 1.22017 8.8513 106.222 GPRESSURE: 2934000 103.77 -77.9886 0.415189 -150.168 466.604 67.7909 -8.32282 -89.554 82.4842 PRESSAVG: 2934000 2.74737 9.03073 0.334514 9.03073 18.7138 8.57828 0.334553 8.57831 -12.8686 GPRESSAVG: 2934000 2.8145 9.05371 0.94724 9.03603 18.9176 8.6817 0.495301 8.46541 -13.2494 TIMING: 2934000 CPU: 7726.9, 0.00259877/step Wall: 7726.9, 0.00259877/step, 5.10081 hours remaining, 211.718750 MB of memory in use. ENERGY: 2934000 627.4701 1885.5906 1860.4233 116.8040 -213215.2293 18399.6196 0.0000 0.0000 34516.8578 -155808.4639 298.8151 -190325.3216 -155713.3934 298.8493 184.6466 217.6192 561687.2049 2.8642 2.8276 PRESSURE: 2935000 -245.015 -38.8503 2.81229 -38.8493 -188.781 -1.68601 2.81289 -1.68708 -25.8528 GPRESSURE: 2935000 -246.929 -120.557 -58.3327 70.9785 -135.155 50.9011 -17.3679 58.7206 18.884 PRESSAVG: 2935000 -0.0195507 34.8296 17.706 34.8296 17.2444 -5.97782 17.706 -5.97779 -23.8773 GPRESSAVG: 2935000 -0.0704188 34.9499 17.0718 34.9492 17.1997 -5.95778 17.8516 -5.9791 -23.732 TIMING: 2935000 CPU: 7729.5, 0.00260222/step Wall: 7729.5, 0.00260222/step, 5.10685 hours remaining, 211.718750 MB of memory in use. ENERGY: 2935000 627.0747 1924.6525 1853.0088 96.6896 -212597.4327 17830.5308 0.0000 0.0000 34382.6199 -155882.8565 297.6530 -190265.4764 -155780.2196 298.6983 -153.2163 -121.0667 562669.5640 -2.2175 -2.2009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2935000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2935000 WRITING COORDINATES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2936000 41.509 50.9877 10.8549 50.9867 95.1546 59.2731 10.8539 59.273 -121.291 GPRESSURE: 2936000 59.8965 88.7436 14.8277 57.2518 140.504 52.0284 -24.1069 49.0971 -80.6535 PRESSAVG: 2936000 28.6624 6.05252 -18.2304 6.0525 -23.995 -2.20497 -18.2304 -2.20498 -9.22994 GPRESSAVG: 2936000 28.8367 5.75725 -17.4585 6.11313 -24.0247 -1.9681 -19.0114 -2.20907 -9.16436 TIMING: 2936000 CPU: 7733.06, 0.00355776/step Wall: 7733.06, 0.00355776/step, 6.98112 hours remaining, 211.718750 MB of memory in use. ENERGY: 2936000 635.2919 1922.3141 1868.4386 107.6525 -213110.7352 18337.7639 0.0000 0.0000 34229.1732 -156010.1012 296.3246 -190239.2743 -155929.8882 298.1674 5.1241 39.9157 562453.4820 -1.5209 -1.4508 LDB: ============= START OF LOAD BALANCING ============== 7737.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7737.2 LDB: =============== DONE WITH MIGRATION ================ 7737.2 LDB: ============= START OF LOAD BALANCING ============== 7737.46 LDB: Largest compute 5796 load 0.024209 is 20.1% of average load 0.120224 LDB: Average compute 0.001355 is 1.1% of average load 0.120224 LDB: TIME 7737.47 LOAD: AVG 0.120224 MAX 0.17192 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.184 MB LDB: TIME 7737.47 LOAD: AVG 0.120224 MAX 0.17192 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 7737.47 LOAD: AVG 0.120224 MAX 0.17192 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7737.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7737.47 PRESSURE: 2937000 -135.235 136.683 -3.64927 136.682 -320.044 43.4424 -3.64892 43.4435 -0.939695 GPRESSURE: 2937000 -118.187 70.1373 -19.5149 55.3073 -266.65 60.2824 35.6657 19.8124 29.6173 PRESSAVG: 2937000 14.5119 -1.24477 -29.9287 -1.24476 3.74108 26.6804 -29.9287 26.6804 -10.4721 GPRESSAVG: 2937000 14.7541 -1.09623 -30.8998 -1.76659 3.61532 26.918 -29.1512 26.7592 -10.5919 TIMING: 2937000 CPU: 7735.67, 0.00261151/step Wall: 7735.67, 0.00261151/step, 5.12364 hours remaining, 210.042969 MB of memory in use. ENERGY: 2937000 664.8317 1868.3934 1834.6586 99.8061 -212706.1365 17972.9525 0.0000 0.0000 34400.0232 -155865.4710 297.8036 -190265.4942 -155773.4642 298.6515 -152.0731 -118.4065 562930.4534 2.5936 2.5925 PRESSURE: 2938000 75.9716 -1.41341 -82.8187 -1.41165 -14.8617 69.8771 -82.8195 69.8777 -280.873 GPRESSURE: 2938000 95.2012 7.41903 -99.6471 -69.2343 6.09258 75.8029 -96.1184 56.9885 -226.107 PRESSAVG: 2938000 -12.8124 -2.35511 -18.4925 -2.35509 6.11295 29.6429 -18.4925 29.643 5.80581 GPRESSAVG: 2938000 -12.713 -2.60068 -17.9222 -1.76216 6.36196 29.1816 -19.2298 29.8377 5.54442 TIMING: 2938000 CPU: 7738.27, 0.00259506/step Wall: 7738.27, 0.00259506/step, 5.09064 hours remaining, 210.042969 MB of memory in use. ENERGY: 2938000 605.7622 1846.3496 1846.1528 106.1685 -213123.1744 18217.6957 0.0000 0.0000 34579.4948 -155921.5508 299.3573 -190501.0456 -155826.2488 298.3487 -73.2544 -41.6045 564756.7046 -0.2979 -0.2689 PRESSURE: 2939000 28.8454 49.2496 24.0471 49.2494 93.3251 -144.087 24.0478 -144.088 162.652 GPRESSURE: 2939000 42.4334 -10.0154 -7.4785 83.2121 99.1533 -103.086 -47.5198 -173.881 239.944 PRESSAVG: 2939000 24.7427 0.112003 -23.1981 0.112021 3.05958 39.5264 -23.1982 39.5264 -10.329 GPRESSAVG: 2939000 24.5903 0.188443 -22.9186 -0.0733531 3.00523 39.9947 -23.2831 39.4214 -10.1584 TIMING: 2939000 CPU: 7740.86, 0.00259841/step Wall: 7740.86, 0.00259841/step, 5.0965 hours remaining, 210.042969 MB of memory in use. ENERGY: 2939000 629.1902 1859.3521 1848.7779 117.7277 -213076.1555 18307.0093 0.0000 0.0000 34501.1317 -155812.9666 298.6789 -190314.0982 -155721.6935 298.4400 94.9407 127.1769 561836.6151 5.8244 5.8124 PRESSURE: 2940000 -39.2018 262.309 -94.5599 262.309 35.2447 -120.453 -94.5591 -120.452 65.9851 GPRESSURE: 2940000 -31.4387 195.754 -115.976 255.518 143.232 -144.42 -124.675 -89.4274 42.2511 PRESSAVG: 2940000 -10.547 26.2026 0.434714 26.2026 11.1547 8.83071 0.434713 8.83072 -16.8362 GPRESSAVG: 2940000 -10.7333 26.2583 0.080076 26.3124 11.2547 8.56206 0.863892 9.05263 -16.7624 TIMING: 2940000 CPU: 7743.46, 0.00259231/step Wall: 7743.46, 0.00259231/step, 5.08382 hours remaining, 210.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940000 646.6463 1887.8596 1835.5301 107.2725 -213087.3127 18405.6617 0.0000 0.0000 34385.2599 -155819.0825 297.6758 -190204.3424 -155724.5368 298.8089 20.6760 51.3482 562935.3793 -5.4095 -5.4137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2940000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2940000 WRITING COORDINATES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7747.64 LDB: ============== END OF LOAD BALANCING =============== 7747.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7747.64 LDB: ============= START OF LOAD BALANCING ============== 7747.9 LDB: Largest compute 5796 load 0.028622 is 23.8% of average load 0.120245 LDB: Average compute 0.001362 is 1.1% of average load 0.120245 LDB: TIME 7747.9 LOAD: AVG 0.120245 MAX 0.168377 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 7747.9 LOAD: AVG 0.120245 MAX 0.168377 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 7747.9 LOAD: AVG 0.120245 MAX 0.168377 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: ============== END OF LOAD BALANCING =============== 7747.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7747.91 PRESSURE: 2941000 171.364 88.5366 -43.281 88.5364 97.4732 55.1151 -43.2806 55.1155 -39.7509 GPRESSURE: 2941000 163.087 80.2902 -25.5031 -4.61136 100.282 63.9054 1.98222 -5.97067 65.7339 PRESSAVG: 2941000 -7.89224 9.10703 -15.3053 9.10703 20.4476 2.40933 -15.3053 2.40932 -12.5822 GPRESSAVG: 2941000 -7.95338 8.72012 -15.1435 9.40621 20.3856 2.51095 -15.4961 1.92592 -12.5261 TIMING: 2941000 CPU: 7746.11, 0.00264954/step Wall: 7746.11, 0.00264954/step, 5.19531 hours remaining, 211.835938 MB of memory in use. ENERGY: 2941000 638.4401 1895.4758 1842.8986 116.7335 -213401.6198 18421.3957 0.0000 0.0000 34374.1740 -156112.5021 297.5799 -190486.6761 -156016.5882 298.8697 76.3620 109.7009 560117.6453 -0.0089 -0.0313 PRESSURE: 2942000 12.8213 96.0144 180.335 96.0134 16.9203 -192.226 180.335 -192.226 160.989 GPRESSURE: 2942000 91.6849 51.697 173.633 145.851 10.3519 -153.907 208.057 -237.122 183.305 PRESSAVG: 2942000 -47.2687 -22.3283 -40.5529 -22.3283 30.4058 -0.0993976 -40.5529 -0.0993761 19.8175 GPRESSAVG: 2942000 -47.3196 -22.1366 -40.4729 -22.4012 30.2503 -0.311615 -40.1631 0.0541576 19.6323 TIMING: 2942000 CPU: 7748.71, 0.00260239/step Wall: 7748.71, 0.00260239/step, 5.10213 hours remaining, 212.039062 MB of memory in use. ENERGY: 2942000 620.8290 1899.0825 1873.8208 109.2089 -213598.3566 18544.9802 0.0000 0.0000 34419.4040 -156131.0312 297.9714 -190550.4352 -156027.2039 297.8324 63.5768 95.1139 562725.7278 0.9849 0.8543 PRESSURE: 2943000 40.9075 19.2084 -151.131 19.2088 35.4531 -35.0774 -151.132 -35.0768 38.8425 GPRESSURE: 2943000 142.606 -53.1549 -166.708 20.2703 31.9439 -38.288 -139.838 -80.9343 43.3921 PRESSAVG: 2943000 -36.998 6.45539 -17.3405 6.45539 -16.8531 -6.48957 -17.3405 -6.4895 34.2029 GPRESSAVG: 2943000 -36.7646 6.62233 -17.2296 6.15146 -16.8847 -6.14306 -17.4454 -6.53869 34.2177 TIMING: 2943000 CPU: 7751.3, 0.00259341/step Wall: 7751.3, 0.00259341/step, 5.0838 hours remaining, 212.039062 MB of memory in use. ENERGY: 2943000 651.7004 1871.6337 1835.6897 117.3494 -213225.8961 18349.5550 0.0000 0.0000 34744.2987 -155655.6693 300.7841 -190399.9680 -155567.6539 298.4045 38.4011 72.6473 562628.7363 -6.5494 -6.4772 PRESSURE: 2944000 119.402 -84.7694 -12.3707 -84.7689 -91.1023 -10.4644 -12.372 -10.4652 64.8731 GPRESSURE: 2944000 119.888 -2.01733 -33.6534 -183.567 -63.2187 -95.1425 30.7964 -32.5022 142.141 PRESSAVG: 2944000 3.72231 -0.25487 8.16942 -0.254828 32.6944 -28.0741 8.16936 -28.0741 -25.641 GPRESSAVG: 2944000 3.50446 -0.2948 7.91726 -0.161125 32.6792 -28.4654 7.94933 -28.4754 -25.5982 TIMING: 2944000 CPU: 7753.9, 0.00259347/step Wall: 7753.9, 0.00259347/step, 5.08319 hours remaining, 212.039062 MB of memory in use. ENERGY: 2944000 642.3495 1871.3421 1848.2460 107.0886 -212932.3233 18251.2763 0.0000 0.0000 34797.6697 -155414.3511 301.2461 -190212.0209 -155317.3552 299.7425 31.0577 66.2700 563172.8528 3.5919 3.5285 LDB: ============= START OF LOAD BALANCING ============== 7758.04 LDB: ============== END OF LOAD BALANCING =============== 7758.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7758.04 LDB: ============= START OF LOAD BALANCING ============== 7758.3 LDB: Largest compute 5796 load 0.027704 is 23.0% of average load 0.120229 LDB: Average compute 0.001359 is 1.1% of average load 0.120229 LDB: TIME 7758.3 LOAD: AVG 0.120229 MAX 0.167761 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 7758.3 LOAD: AVG 0.120229 MAX 0.167761 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: TIME 7758.3 LOAD: AVG 0.120229 MAX 0.167761 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7758.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7758.31 PRESSURE: 2945000 141.962 -83.2534 -94.8209 -83.2532 -89.9936 36.2675 -94.8195 36.2676 3.18657 GPRESSURE: 2945000 121.525 -115.895 -116.659 -34.3249 -34.3903 83.4403 -92.1817 -36.9148 65.5609 PRESSAVG: 2945000 37.7355 12.3104 0.925212 12.3104 6.97326 6.56719 0.925205 6.56718 -30.6195 GPRESSAVG: 2945000 37.3327 12.5993 0.608422 12.1389 6.8545 6.9747 1.24462 6.71146 -30.2033 TIMING: 2945000 CPU: 7756.5, 0.00260728/step Wall: 7756.5, 0.00260728/step, 5.10954 hours remaining, 211.894531 MB of memory in use. ENERGY: 2945000 692.9147 1878.6539 1859.2551 100.0877 -212930.4507 18355.6687 0.0000 0.0000 34712.6136 -155331.2571 300.5098 -190043.8707 -155233.8426 299.8923 18.3851 50.8987 561075.0406 4.6964 4.6613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2945000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2945000 WRITING COORDINATES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2946000 -146.877 187.914 138.804 187.915 -10.4196 -197.528 138.805 -197.529 -117.997 GPRESSURE: 2946000 -121.293 142.642 161.897 112.86 0.372591 -172.068 47.851 -218.437 -45.3003 PRESSAVG: 2946000 29.1766 6.84151 6.7836 6.84151 -28.2291 -30.2018 6.78357 -30.2018 31.2099 GPRESSAVG: 2946000 29.3325 6.53037 7.58015 7.04627 -28.3526 -30.3696 6.76592 -29.854 31.0148 TIMING: 2946000 CPU: 7759.11, 0.00261122/step Wall: 7759.11, 0.00261122/step, 5.11654 hours remaining, 212.218750 MB of memory in use. ENERGY: 2946000 660.2420 1896.0465 1847.5716 113.2389 -212591.2507 17985.8645 0.0000 0.0000 34561.9894 -155526.2978 299.2058 -190088.2872 -155439.6045 300.1028 -91.7645 -55.4068 562862.1040 10.7191 10.6649 PRESSURE: 2947000 -169.086 -9.07077 -49.5619 -9.07063 -144.048 -138.365 -49.5623 -138.365 -160.392 GPRESSURE: 2947000 -159.828 22.1725 -145.014 2.49284 -86.8932 -75.4867 46.5543 -163.581 -123.782 PRESSAVG: 2947000 -38.7853 32.7738 10.1032 32.7738 28.3766 6.38604 10.1032 6.38602 18.9317 GPRESSAVG: 2947000 -38.7204 32.8532 9.49248 32.6212 28.2378 6.49313 10.351 6.70494 18.8994 TIMING: 2947000 CPU: 7761.71, 0.00259896/step Wall: 7761.71, 0.00259896/step, 5.0918 hours remaining, 212.218750 MB of memory in use. ENERGY: 2947000 631.0455 1808.4994 1858.4785 111.3760 -212273.2568 17923.4703 0.0000 0.0000 34426.6079 -155513.7790 298.0338 -189940.3870 -155425.1962 299.3278 -157.8419 -123.5011 562252.9787 2.8410 2.8056 PRESSURE: 2948000 -52.7637 7.1302 -19.2205 7.13004 71.0104 169.19 -19.2199 169.19 12.0538 GPRESSURE: 2948000 36.8707 -77.1429 -5.34734 13.1697 54.9239 222.057 -100.251 67.1871 32.853 PRESSAVG: 2948000 11.1464 -3.88145 -30.0802 -3.88147 -11.103 -23.9628 -30.0802 -23.9628 7.96648 GPRESSAVG: 2948000 11.0487 -3.84619 -30.3572 -4.06441 -11.0311 -24.4654 -29.7986 -23.6452 8.26009 TIMING: 2948000 CPU: 7764.31, 0.00259644/step Wall: 7764.31, 0.00259644/step, 5.08614 hours remaining, 212.218750 MB of memory in use. ENERGY: 2948000 662.3354 1921.5392 1841.7904 116.4687 -213043.4155 18248.8580 0.0000 0.0000 34588.0630 -155664.3607 299.4315 -190252.4237 -155561.2441 299.8663 10.1002 41.5492 563013.4071 2.6700 2.7593 LDB: ============= START OF LOAD BALANCING ============== 7768.45 LDB: ============== END OF LOAD BALANCING =============== 7768.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7768.45 LDB: ============= START OF LOAD BALANCING ============== 7768.71 LDB: Largest compute 5796 load 0.028517 is 23.7% of average load 0.120271 LDB: Average compute 0.001361 is 1.1% of average load 0.120271 LDB: TIME 7768.72 LOAD: AVG 0.120271 MAX 0.164152 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.871 MB LDB: TIME 7768.72 LOAD: AVG 0.120271 MAX 0.164152 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.871 MB LDB: TIME 7768.72 LOAD: AVG 0.120271 MAX 0.164152 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.871 MB LDB: ============== END OF LOAD BALANCING =============== 7768.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7768.72 PRESSURE: 2949000 148.152 145.233 -278.112 145.233 103.882 -121.687 -278.11 -121.689 133.748 GPRESSURE: 2949000 148.233 93.1667 -188.39 145.355 173.549 -80.5475 -381.655 -169.332 133.199 PRESSAVG: 2949000 34.4009 -2.51775 -8.78972 -2.51782 -22.2162 -3.04049 -8.7897 -3.0405 -40.7616 GPRESSAVG: 2949000 34.4337 -2.46353 -8.58342 -2.48564 -22.2765 -2.52665 -9.09385 -3.55695 -40.9587 TIMING: 2949000 CPU: 7766.92, 0.00260829/step Wall: 7766.92, 0.00260829/step, 5.10862 hours remaining, 210.667969 MB of memory in use. ENERGY: 2949000 665.7623 1907.9871 1841.9484 110.2319 -212864.9096 18338.2083 0.0000 0.0000 34584.0975 -155416.6741 299.3972 -190000.7716 -155320.5648 299.6606 128.5937 151.6607 561252.3624 -9.5257 -9.6005 PRESSURE: 2950000 -89.2172 59.8285 131.403 59.8302 -0.1155 -166.883 131.404 -166.884 -209.567 GPRESSURE: 2950000 -79.725 44.0004 24.4468 110.538 34.7578 -54.6393 172.094 -168.561 -152.575 PRESSAVG: 2950000 11.7531 35.9326 43.147 35.9326 -3.90207 24.8397 43.147 24.8398 9.91543 GPRESSAVG: 2950000 11.9248 35.8111 43.1246 35.8123 -3.73497 25.0294 42.8995 24.8673 9.60127 TIMING: 2950000 CPU: 7769.51, 0.00259269/step Wall: 7769.51, 0.00259269/step, 5.07736 hours remaining, 210.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2950000 629.8624 1934.6538 1830.3436 107.5455 -212761.6957 18128.4441 0.0000 0.0000 34679.2800 -155451.5663 300.2212 -190130.8463 -155368.9177 300.3748 -99.6332 -65.8475 562690.4142 5.9222 5.9304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2950000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2950000 WRITING COORDINATES TO RESTART FILE AT STEP 2950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2951000 -63.2957 7.06517 38.5583 7.06703 12.1632 2.47476 38.5588 2.47456 -63.2559 GPRESSURE: 2951000 -47.3319 58.4277 90.9422 21.0498 59.2232 17.6355 29.221 11.4053 -30.1048 PRESSAVG: 2951000 -39.333 2.83932 7.473 2.83929 9.53748 2.142 7.47297 2.14201 33.1723 GPRESSAVG: 2951000 -39.3048 3.09064 7.70463 3.54349 9.38715 1.87567 7.53173 2.3529 33.5889 TIMING: 2951000 CPU: 7772.16, 0.00265211/step Wall: 7772.16, 0.00265211/step, 5.19298 hours remaining, 210.738281 MB of memory in use. ENERGY: 2951000 600.8851 1874.7043 1846.3846 131.2431 -212891.1054 18041.6162 0.0000 0.0000 34703.1298 -155693.1423 300.4277 -190396.2721 -155598.8647 299.1461 -38.1295 -6.0712 559954.5927 1.1256 1.2237 PRESSURE: 2952000 -242.231 -185.965 43.9435 -185.965 -300.172 63.462 43.9426 63.4612 -82.5268 GPRESSURE: 2952000 -193.856 -246.751 103.322 -243.762 -305.621 31.6422 89.4136 83.4835 -25.9469 PRESSAVG: 2952000 -5.79431 -9.82623 13.4565 -9.82623 -34.5345 28.7263 13.4565 28.7263 43.5568 GPRESSAVG: 2952000 -5.63242 -9.86676 13.5411 -10.3762 -34.5497 28.9066 13.6155 28.7349 43.3006 TIMING: 2952000 CPU: 7774.75, 0.0025889/step Wall: 7774.75, 0.0025889/step, 5.06849 hours remaining, 210.738281 MB of memory in use. ENERGY: 2952000 627.1580 1913.8592 1856.3768 111.4969 -212283.5807 17576.4387 0.0000 0.0000 34630.7667 -155567.4843 299.8012 -190198.2510 -155468.2346 299.6374 -208.3099 -175.1413 561921.7719 1.0760 1.0395 LDB: ============= START OF LOAD BALANCING ============== 7778.89 LDB: ============== END OF LOAD BALANCING =============== 7778.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7778.89 LDB: ============= START OF LOAD BALANCING ============== 7779.15 LDB: Largest compute 5796 load 0.026541 is 22.1% of average load 0.120316 LDB: Average compute 0.001361 is 1.1% of average load 0.120316 LDB: TIME 7779.16 LOAD: AVG 0.120316 MAX 0.169021 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 7779.16 LOAD: AVG 0.120316 MAX 0.169021 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 7779.16 LOAD: AVG 0.120316 MAX 0.169021 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7779.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7779.17 PRESSURE: 2953000 -122.539 -69.9589 -25.3839 -69.9589 -174.828 -83.615 -25.384 -83.6153 -83.1119 GPRESSURE: 2953000 -52.8944 10.687 -72.9941 -142 -174.908 -66.6409 67.287 -99.2278 -54.5289 PRESSAVG: 2953000 -42.5226 11.9455 9.04537 11.9455 -12.3323 3.92787 9.04534 3.92786 21.7693 GPRESSAVG: 2953000 -42.5906 11.5508 9.10029 12.0505 -12.321 3.63342 8.97017 3.87427 21.7289 TIMING: 2953000 CPU: 7777.36, 0.0026059/step Wall: 7777.36, 0.0026059/step, 5.10105 hours remaining, 212.300781 MB of memory in use. ENERGY: 2953000 629.4121 1935.6593 1837.9424 105.4162 -212581.1889 17807.3454 0.0000 0.0000 34527.7076 -155737.7059 298.9090 -190265.4135 -155643.8079 299.3220 -126.8261 -94.1104 562651.8309 -11.0285 -11.0609 PRESSURE: 2954000 -117.745 -117.826 -50.8919 -117.825 -154.631 -10.7723 -50.8918 -10.7722 157.128 GPRESSURE: 2954000 -108.033 -117.184 -40.3285 -115.098 -84.9108 89.4911 -83.5629 -49.7384 167.019 PRESSAVG: 2954000 11.0378 0.172465 3.64603 0.172435 21.6306 -6.57187 3.64604 -6.57186 -21.8226 GPRESSAVG: 2954000 11.3602 0.454321 3.7372 0.145096 21.5652 -6.47015 3.57764 -6.96043 -21.9752 TIMING: 2954000 CPU: 7779.95, 0.0025914/step Wall: 7779.95, 0.0025914/step, 5.07194 hours remaining, 212.300781 MB of memory in use. ENERGY: 2954000 664.6903 1854.5207 1845.8801 114.1302 -212646.5944 18029.6945 0.0000 0.0000 34527.8871 -155609.7914 298.9106 -190137.6785 -155521.7761 298.8592 -38.4160 -8.6415 561546.5650 3.6152 3.6500 PRESSURE: 2955000 66.9265 -35.761 22.2056 -35.7608 -6.78381 89.7116 22.2052 89.7127 24.7818 GPRESSURE: 2955000 99.6245 46.9159 -14.8074 -16.0357 20.708 134.537 -10.5727 49.6105 57.5281 PRESSAVG: 2955000 -2.88157 5.77257 -46.5784 5.77258 -14.1231 -9.72865 -46.5783 -9.7286 54.139 GPRESSAVG: 2955000 -3.28049 5.56843 -46.2179 5.84894 -13.9856 -9.94101 -46.8161 -9.21458 54.2625 TIMING: 2955000 CPU: 7782.55, 0.00260148/step Wall: 7782.55, 0.00260148/step, 5.09095 hours remaining, 212.300781 MB of memory in use. ENERGY: 2955000 638.1382 1928.8229 1859.8629 105.8077 -212911.0378 18187.2059 0.0000 0.0000 34731.8789 -155459.3213 300.6765 -190191.2002 -155362.2813 299.9252 28.3081 59.2869 561533.1876 12.3781 12.3321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2955000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2955000 WRITING COORDINATES TO RESTART FILE AT STEP 2955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2956000 271.601 63.1705 132.548 63.1694 -66.1686 27.4171 132.548 27.4195 78.6909 GPRESSURE: 2956000 297.76 31.0977 99.193 168.313 26.3788 42.974 105.03 -65.2891 51.616 PRESSAVG: 2956000 -8.56184 -35.4742 -12.1969 -35.4742 12.7582 -16.6737 -12.1969 -16.6738 -10.1076 GPRESSAVG: 2956000 -8.55419 -35.3302 -13.0045 -34.8612 12.951 -16.5528 -11.6356 -16.8375 -10.0409 TIMING: 2956000 CPU: 7785.18, 0.00263071/step Wall: 7785.18, 0.00263071/step, 5.14741 hours remaining, 212.425781 MB of memory in use. ENERGY: 2956000 609.4273 1868.4367 1857.3505 110.4999 -212948.9180 18185.0985 0.0000 0.0000 34783.0356 -155535.0693 301.1194 -190318.1049 -155433.0952 299.7440 94.7079 125.2517 562340.0402 -1.9704 -1.8814 LDB: ============= START OF LOAD BALANCING ============== 7789.32 LDB: ============== END OF LOAD BALANCING =============== 7789.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7789.33 LDB: ============= START OF LOAD BALANCING ============== 7789.59 LDB: Largest compute 5796 load 0.027848 is 23.2% of average load 0.120279 LDB: Average compute 0.001369 is 1.1% of average load 0.120279 LDB: TIME 7789.59 LOAD: AVG 0.120279 MAX 0.165165 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 7789.59 LOAD: AVG 0.120279 MAX 0.165165 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 7789.59 LOAD: AVG 0.120279 MAX 0.165165 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 7789.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7789.6 PRESSURE: 2957000 26.7922 -267.634 143.439 -267.634 -92.4906 211.052 143.439 211.053 -125.359 GPRESSURE: 2957000 7.16389 -210.899 141.918 -215.052 -8.1787 232.627 109.318 214.613 -82.8285 PRESSAVG: 2957000 34.4995 -47.0543 21.3312 -47.0543 -15.7808 20.2194 21.3312 20.2194 -2.28034 GPRESSAVG: 2957000 34.5022 -47.0675 21.6814 -47.3924 -16.1245 19.5984 21.001 20.8044 -2.08176 TIMING: 2957000 CPU: 7787.79, 0.00260791/step Wall: 7787.79, 0.00260791/step, 5.10209 hours remaining, 211.269531 MB of memory in use. ENERGY: 2957000 666.8694 1843.4209 1833.3685 94.0941 -212801.5762 18306.6493 0.0000 0.0000 34431.9157 -155625.2583 298.0797 -190057.1740 -155524.9855 298.6366 -63.6859 -27.9478 565089.3405 5.4794 5.4320 PRESSURE: 2958000 125.698 68.7085 85.544 68.7086 127.304 2.16362 85.5427 2.16354 219.041 GPRESSURE: 2958000 119.884 -0.841212 127.97 88.2923 206.176 55.4735 64.942 -13.3832 240.205 PRESSAVG: 2958000 22.8153 -66.6504 10.7744 -66.6504 -14.4804 13.7238 10.7744 13.7239 -8.65281 GPRESSAVG: 2958000 22.8744 -66.5278 10.2745 -66.6466 -14.3037 13.8732 10.7694 13.5379 -8.70755 TIMING: 2958000 CPU: 7790.38, 0.00259519/step Wall: 7790.38, 0.00259519/step, 5.07648 hours remaining, 211.269531 MB of memory in use. ENERGY: 2958000 619.2168 1813.7693 1855.7662 114.5148 -213170.6770 18447.2746 0.0000 0.0000 34417.3088 -155902.8265 297.9533 -190320.1354 -155805.2503 298.6338 157.3479 188.7552 562772.4034 -0.1060 -0.0456 PRESSURE: 2959000 -172.92 42.7873 61.4154 42.7865 -60.2837 -119.965 61.4154 -119.965 121.769 GPRESSURE: 2959000 -93.7408 65.1969 -12.3896 -19.4207 -23.1039 -99.2709 81.5288 -62.5978 116.984 PRESSAVG: 2959000 20.0152 -19.1249 7.62591 -19.1249 -40.6775 -18.0838 7.62593 -18.0838 3.4941 GPRESSAVG: 2959000 20.0345 -19.0278 8.22612 -19.4344 -40.6499 -17.686 7.52336 -18.2072 3.42544 TIMING: 2959000 CPU: 7792.99, 0.00260451/step Wall: 7792.99, 0.00260451/step, 5.09399 hours remaining, 211.269531 MB of memory in use. ENERGY: 2959000 666.3525 1902.3670 1848.4580 105.7716 -213283.4625 18230.2232 0.0000 0.0000 34513.3449 -156016.9452 298.7847 -190530.2901 -155922.8878 298.1768 -37.1451 0.0465 560995.6306 -5.7227 -5.7300 PRESSURE: 2960000 -118.81 -36.6409 -29.5343 -36.6412 -192.404 -69.561 -29.5328 -69.5596 -359.531 GPRESSURE: 2960000 -93.2579 -42.8792 -3.48118 -16.7269 -150.889 -1.67147 -41.0125 -36.7709 -341.85 PRESSAVG: 2960000 -1.87089 20.8745 -8.61636 20.8745 0.766645 32.0284 -8.61631 32.0284 0.353086 GPRESSAVG: 2960000 -1.70769 20.5954 -9.10931 20.6797 0.807023 31.7982 -8.50039 32.4122 0.398038 TIMING: 2960000 CPU: 7795.58, 0.00259608/step Wall: 7795.58, 0.00259608/step, 5.07677 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960000 651.1186 1918.8056 1861.7807 111.5461 -212762.5138 17847.7835 0.0000 0.0000 34440.0541 -155931.4252 298.1502 -190371.4792 -155836.9629 298.7435 -223.5813 -195.3322 562049.7738 -0.2504 -0.1675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2960000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2960000 WRITING COORDINATES TO RESTART FILE AT STEP 2960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7799.75 LDB: ============== END OF LOAD BALANCING =============== 7799.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7799.75 LDB: ============= START OF LOAD BALANCING ============== 7800.01 LDB: Largest compute 5796 load 0.026426 is 22.0% of average load 0.120251 LDB: Average compute 0.001364 is 1.1% of average load 0.120251 LDB: TIME 7800.01 LOAD: AVG 0.120251 MAX 0.16537 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 7800.01 LOAD: AVG 0.120251 MAX 0.16537 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 7800.01 LOAD: AVG 0.120251 MAX 0.16537 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7800.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7800.02 PRESSURE: 2961000 -143.689 -206.972 -26.0389 -206.971 -228.684 -61.1018 -26.0388 -61.1016 -194.698 GPRESSURE: 2961000 -100.573 -212.879 -54.8577 -256.926 -192.887 -64.057 38.5229 -8.22919 -178.144 PRESSAVG: 2961000 11.0603 2.42272 -12.2487 2.42271 21.2978 -20.8293 -12.2487 -20.8292 -10.3964 GPRESSAVG: 2961000 10.9388 2.60974 -12.3644 2.48848 21.557 -20.8988 -12.2927 -20.999 -10.6399 TIMING: 2961000 CPU: 7798.21, 0.00262574/step Wall: 7798.21, 0.00262574/step, 5.13406 hours remaining, 211.253906 MB of memory in use. ENERGY: 2961000 649.6297 1896.6717 1856.3091 105.6671 -212734.1261 17914.5523 0.0000 0.0000 34479.6935 -155831.6027 298.4934 -190311.2962 -155739.2547 298.4200 -189.0237 -157.2016 561447.0831 7.3206 7.2853 PRESSURE: 2962000 10.9576 73.8088 121.504 73.8085 -175.799 -142.214 121.504 -142.214 -74.4462 GPRESSURE: 2962000 39.0768 75.4858 133.434 53.8871 -215.722 -178.419 108.382 -61.9729 40.3774 PRESSAVG: 2962000 13.0813 11.8357 -9.52059 11.8357 -19.5882 -21.2023 -9.5206 -21.2023 20.924 GPRESSAVG: 2962000 12.8278 12.1043 -9.38935 11.7749 -19.429 -21.2206 -9.54531 -21.0037 21.271 TIMING: 2962000 CPU: 7800.81, 0.00260018/step Wall: 7800.81, 0.00260018/step, 5.08335 hours remaining, 211.253906 MB of memory in use. ENERGY: 2962000 647.8023 1842.2643 1857.8201 113.8246 -212889.9001 18185.1175 0.0000 0.0000 34371.2857 -155871.7856 297.5549 -190243.0713 -155777.7720 298.6474 -79.7627 -45.4225 563099.5687 4.8057 4.8900 PRESSURE: 2963000 -22.6818 88.6875 50.8455 88.6858 149.222 -2.61775 50.8458 -2.61873 -197.872 GPRESSURE: 2963000 57.6022 36.7888 31.2183 142.886 150.444 2.43163 112.196 -1.68187 -183.424 PRESSAVG: 2963000 -22.3739 20.1886 -1.26203 20.1886 42.6133 20.7224 -1.26204 20.7224 -27.4713 GPRESSAVG: 2963000 -21.9087 20.2842 -1.31513 20.1487 42.4216 20.7702 -1.05385 20.9269 -27.5546 TIMING: 2963000 CPU: 7803.41, 0.00259459/step Wall: 7803.41, 0.00259459/step, 5.0717 hours remaining, 211.253906 MB of memory in use. ENERGY: 2963000 619.5995 1830.6912 1832.4826 108.8922 -212603.0829 18051.3277 0.0000 0.0000 34494.3434 -155665.7464 298.6202 -190160.0898 -155567.6740 299.0099 -23.7772 8.2072 562212.4826 -2.4106 -2.3472 PRESSURE: 2964000 150.183 -12.4003 -50.9243 -12.3999 -163.833 -4.23258 -50.9228 -4.23209 -18.1669 GPRESSURE: 2964000 213.579 17.7607 -77.6115 -121.87 -158.058 0.796006 -68.4566 30.7626 14.4279 PRESSAVG: 2964000 -14.7035 0.578123 -18.0032 0.578046 -7.33361 23.68 -18.0032 23.68 23.4243 GPRESSAVG: 2964000 -15.0108 0.570975 -18.0987 0.292107 -7.23806 23.7567 -18.0261 23.6386 23.6111 TIMING: 2964000 CPU: 7806, 0.00259304/step Wall: 7806, 0.00259304/step, 5.06795 hours remaining, 211.253906 MB of memory in use. ENERGY: 2964000 587.4458 1910.8621 1848.4371 111.0594 -213169.8347 18267.5418 0.0000 0.0000 34757.0629 -155687.4257 300.8946 -190444.4886 -155594.6192 298.7230 -10.6059 23.3164 562622.2101 0.4624 0.4541 LDB: ============= START OF LOAD BALANCING ============== 7810.14 LDB: ============== END OF LOAD BALANCING =============== 7810.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7810.14 LDB: ============= START OF LOAD BALANCING ============== 7810.4 LDB: Largest compute 5796 load 0.026276 is 21.8% of average load 0.120286 LDB: Average compute 0.001363 is 1.1% of average load 0.120286 LDB: TIME 7810.41 LOAD: AVG 0.120286 MAX 0.16864 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.766 MB LDB: TIME 7810.41 LOAD: AVG 0.120286 MAX 0.16864 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: TIME 7810.41 LOAD: AVG 0.120286 MAX 0.16864 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: ============== END OF LOAD BALANCING =============== 7810.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7810.42 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2965000 WRITING COORDINATES TO RESTART FILE AT STEP 2965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2965000 44.9757 -68.3352 -94.6374 -68.3348 233.335 112.356 -94.6362 112.356 -268.832 GPRESSURE: 2965000 83.9043 -83.8845 -172.397 -115.226 199.255 7.54398 -53.7716 165.116 -188.716 PRESSAVG: 2965000 22.1464 -26.5058 14.2897 -26.5058 -41.9521 -15.515 14.2897 -15.515 16.8487 GPRESSAVG: 2965000 22.2709 -26.6739 14.7364 -26.4423 -42.1177 -15.7406 14.163 -15.6021 17.1619 TIMING: 2965000 CPU: 7808.69, 0.00269404/step Wall: 7808.69, 0.00269404/step, 5.2646 hours remaining, 211.394531 MB of memory in use. ENERGY: 2965000 632.3329 1941.2831 1841.1525 97.3519 -213003.5454 18169.0665 0.0000 0.0000 34254.6417 -156067.7168 296.5451 -190322.3585 -155969.7185 298.6401 3.1596 31.4814 562035.9815 -0.9857 -0.8950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2965000 PRESSURE: 2966000 -132.284 26.5986 -41.3844 26.5978 117.406 3.42676 -41.3834 3.4266 -10.3894 GPRESSURE: 2966000 -91.5088 40.1803 -70.5717 -28.2236 163.966 -5.04535 -87.5045 21.974 8.28588 PRESSAVG: 2966000 -22.285 -16.1912 3.86748 -16.1912 49.6601 13.6571 3.86746 13.6572 -23.0418 GPRESSAVG: 2966000 -22.2386 -16.4082 4.25665 -16.1345 50.2157 14.0091 3.52953 13.7388 -23.3813 TIMING: 2966000 CPU: 7811.29, 0.00260142/step Wall: 7811.29, 0.00260142/step, 5.08289 hours remaining, 211.394531 MB of memory in use. ENERGY: 2966000 634.1356 1900.9001 1857.2695 115.6814 -213162.4268 18271.8927 0.0000 0.0000 34396.0663 -155986.4812 297.7694 -190382.5475 -155898.9291 298.3613 -8.4224 26.9144 562403.5763 1.4445 1.5319 PRESSURE: 2967000 102.098 -143.466 59.9369 -143.467 -53.8306 68.0269 59.9362 68.0264 -230.224 GPRESSURE: 2967000 80.4055 -113.596 -35.1687 -96.0079 3.91447 -6.05174 99.6685 116.895 -167.448 PRESSAVG: 2967000 -22.2158 -19.9093 19.3597 -19.9093 40.015 -9.13695 19.3598 -9.13693 -18.2407 GPRESSAVG: 2967000 -22.1891 -19.6682 18.2692 -19.541 39.8087 -9.22874 20.0219 -8.96213 -17.9901 TIMING: 2967000 CPU: 7813.89, 0.00260146/step Wall: 7813.89, 0.00260146/step, 5.08225 hours remaining, 211.394531 MB of memory in use. ENERGY: 2967000 646.6504 1859.3812 1837.2581 101.2149 -213014.4869 18015.5096 0.0000 0.0000 34338.8341 -156215.6386 297.2739 -190554.4727 -156111.5404 297.7172 -60.6522 -27.7095 561676.7107 -0.1472 -0.1235 PRESSURE: 2968000 66.8819 11.3851 0.741725 11.3856 195.705 -20.3288 0.741056 -20.3302 -98.6965 GPRESSURE: 2968000 86.1509 -66.1447 45.9934 -6.27407 222.178 -16.2683 10.6518 -29.3922 -32.0213 PRESSAVG: 2968000 -15.0014 1.50849 5.29571 1.50848 29.47 -6.7915 5.29575 -6.79145 -7.51782 GPRESSAVG: 2968000 -15.1809 1.9743 5.9605 1.19066 29.6096 -6.61682 4.66154 -7.12419 -7.50447 TIMING: 2968000 CPU: 7816.5, 0.00260416/step Wall: 7816.5, 0.00260416/step, 5.08679 hours remaining, 211.394531 MB of memory in use. ENERGY: 2968000 604.2668 1869.1145 1835.2003 107.6581 -213245.6315 18248.0766 0.0000 0.0000 34524.0199 -156057.2953 298.8771 -190581.3152 -155959.6351 298.5399 54.6303 92.1026 560808.2420 2.3169 2.3081 LDB: ============= START OF LOAD BALANCING ============== 7820.64 LDB: ============== END OF LOAD BALANCING =============== 7820.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7820.64 LDB: ============= START OF LOAD BALANCING ============== 7820.9 LDB: Largest compute 5796 load 0.028213 is 23.5% of average load 0.120211 LDB: Average compute 0.001358 is 1.1% of average load 0.120211 LDB: TIME 7820.91 LOAD: AVG 0.120211 MAX 0.166106 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 7820.91 LOAD: AVG 0.120211 MAX 0.166106 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 7820.91 LOAD: AVG 0.120211 MAX 0.166106 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7820.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7820.92 PRESSURE: 2969000 121.239 -86.5741 -145.809 -86.574 -183.952 -21.2071 -145.809 -21.206 -172.044 GPRESSURE: 2969000 88.2669 -58.7916 -119.859 -62.7402 -100.004 -80.1798 -140.595 -8.17856 -127.047 PRESSAVG: 2969000 35.1628 36.3201 15.6254 36.3201 -13.1931 16.7312 15.6254 16.7312 -4.75151 GPRESSAVG: 2969000 35.0858 35.9872 15.0641 36.3856 -12.9153 17.0369 16.4704 16.628 -4.97114 TIMING: 2969000 CPU: 7819.11, 0.00260907/step Wall: 7819.11, 0.00260907/step, 5.09566 hours remaining, 209.460938 MB of memory in use. ENERGY: 2969000 662.5960 1870.8927 1848.9665 104.6471 -213059.6507 18292.0380 0.0000 0.0000 34509.9424 -155770.5679 298.7552 -190280.5104 -155672.0534 298.5558 -78.2525 -46.2614 565028.6982 5.7394 5.7331 PRESSURE: 2970000 -203.38 2.93453 -123.815 2.93328 -119.514 285.773 -123.815 285.774 -330.92 GPRESSURE: 2970000 -197.296 64.5178 -92.9135 -0.284154 -54.1182 248.377 -141.761 358.964 -317.842 PRESSAVG: 2970000 3.5183 7.20786 -24.2712 7.20786 5.61504 10.1747 -24.2712 10.1747 -1.20765 GPRESSAVG: 2970000 3.76334 7.25947 -23.6443 6.86495 5.59362 10.0487 -25.1945 10.4702 -1.16572 TIMING: 2970000 CPU: 7821.71, 0.00259773/step Wall: 7821.71, 0.00259773/step, 5.0728 hours remaining, 209.460938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970000 611.3930 1918.5142 1856.9075 109.4822 -213022.3872 18071.3969 0.0000 0.0000 34586.1642 -155868.5292 299.4151 -190454.6934 -155764.0707 298.8751 -217.9378 -189.7519 563415.0599 2.6419 2.7304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2970000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2970000 WRITING COORDINATES TO RESTART FILE AT STEP 2970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2971000 -221.043 -137.597 28.3773 -137.598 -45.7582 -125.207 28.3771 -125.207 -55.4767 GPRESSURE: 2971000 -192.115 -147.833 -37.963 -86.2748 -49.0084 -123.97 20.9737 -65.6032 -1.39167 PRESSAVG: 2971000 -22.4306 -2.49958 -1.26994 -2.49957 -2.03078 0.995495 -1.26995 0.995486 33.5541 GPRESSAVG: 2971000 -22.4518 -2.64021 -1.51722 -2.58473 -1.75191 1.26197 -0.837618 0.975911 33.1619 TIMING: 2971000 CPU: 7824.34, 0.00263422/step Wall: 7824.34, 0.00263422/step, 5.14332 hours remaining, 209.460938 MB of memory in use. ENERGY: 2971000 664.4752 1942.9710 1790.4194 107.2388 -213218.6101 18110.4486 0.0000 0.0000 34418.5323 -156184.5247 297.9639 -190603.0570 -156091.4400 297.8704 -107.4259 -80.8385 562190.2172 3.0309 2.9861 PRESSURE: 2972000 159.748 -101.038 71.3033 -101.038 217.795 -75.0901 71.3031 -75.0895 276.996 GPRESSURE: 2972000 181.987 -69.6073 150.298 -91.6885 289.765 -98.344 123.653 -115.506 286.633 PRESSAVG: 2972000 31.1876 4.22416 27.196 4.22415 1.45077 -18.2597 27.196 -18.2597 -44.1461 GPRESSAVG: 2972000 31.117 4.26393 27.1337 4.1445 1.08542 -18.5408 27.414 -18.0831 -43.9391 TIMING: 2972000 CPU: 7826.94, 0.00259687/step Wall: 7826.94, 0.00259687/step, 5.06967 hours remaining, 209.460938 MB of memory in use. ENERGY: 2972000 645.6948 1906.2217 1816.6493 121.9601 -213873.7372 18694.7494 0.0000 0.0000 34558.4734 -156129.9885 299.1754 -190688.4620 -156039.2535 297.9764 218.1797 252.7948 560024.6719 -3.8359 -3.9122 LDB: ============= START OF LOAD BALANCING ============== 7831.08 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7831.08 LDB: =============== DONE WITH MIGRATION ================ 7831.08 LDB: ============= START OF LOAD BALANCING ============== 7831.34 LDB: Largest compute 5796 load 0.025679 is 21.3% of average load 0.120313 LDB: Average compute 0.001357 is 1.1% of average load 0.120313 LDB: TIME 7831.35 LOAD: AVG 0.120313 MAX 0.170024 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 7831.35 LOAD: AVG 0.120313 MAX 0.170024 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: TIME 7831.35 LOAD: AVG 0.120313 MAX 0.170024 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: ============== END OF LOAD BALANCING =============== 7831.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7831.35 PRESSURE: 2973000 182.592 9.34602 139.103 9.34636 -97.7492 100.786 139.103 100.784 -67.4896 GPRESSURE: 2973000 213.503 -55.1357 125.464 149.761 -76.1032 70.4685 67.817 94.0705 -30.0209 PRESSAVG: 2973000 -10.6608 -25.2721 1.13591 -25.272 34.8607 15.8176 1.13591 15.8176 -30.8529 GPRESSAVG: 2973000 -10.4297 -24.9824 0.922607 -24.9866 34.9067 15.7224 1.0049 15.6812 -31.0772 TIMING: 2973000 CPU: 7829.55, 0.00261623/step Wall: 7829.55, 0.00261623/step, 5.10673 hours remaining, 210.875000 MB of memory in use. ENERGY: 2973000 664.2039 1943.2029 1828.5834 109.0286 -213107.4197 18148.3362 0.0000 0.0000 34354.8743 -156059.1903 297.4128 -190414.0646 -155961.4267 298.3162 5.7845 35.7931 560355.4864 -2.2177 -2.2001 PRESSURE: 2974000 -256.23 27.1979 -56.29 27.197 104.584 -104.003 -56.2905 -104.003 -79.7794 GPRESSURE: 2974000 -264.043 -28.4023 -65.3284 41.1924 151.433 -47.758 -8.03694 -120.823 -32.8771 PRESSAVG: 2974000 -24.5136 -2.85159 31.3444 -2.85159 22.7345 7.13135 31.3444 7.13139 -1.03275 GPRESSAVG: 2974000 -24.6846 -2.93307 31.7637 -2.76628 22.568 7.03361 31.2183 7.09048 -0.79592 TIMING: 2974000 CPU: 7832.15, 0.00259748/step Wall: 7832.15, 0.00259748/step, 5.06941 hours remaining, 210.875000 MB of memory in use. ENERGY: 2974000 682.3500 1933.2848 1858.1470 117.7537 -213022.5895 18137.2092 0.0000 0.0000 34500.0876 -155793.7573 298.6699 -190293.8448 -155702.0234 298.8632 -77.1418 -48.4957 561400.2638 -0.9373 -0.9708 PRESSURE: 2975000 213.89 -58.1793 -228.938 -58.1776 -303.012 104.416 -228.938 104.416 309.413 GPRESSURE: 2975000 256.179 -41.4389 -174.47 -16.1684 -225.13 79.131 -200.416 104.094 291.955 PRESSAVG: 2975000 -31.5804 0.880857 -2.97115 0.880812 -20.4412 33.1474 -2.97117 33.1474 40.7965 GPRESSAVG: 2975000 -31.4451 1.39954 -3.61114 0.205596 -20.3417 33.2455 -2.87849 32.9906 40.4743 TIMING: 2975000 CPU: 7834.75, 0.00259829/step Wall: 7834.75, 0.00259829/step, 5.07027 hours remaining, 210.875000 MB of memory in use. ENERGY: 2975000 621.0988 1941.8058 1821.9570 111.7294 -213107.0012 18113.3475 0.0000 0.0000 34453.0258 -156044.0368 298.2625 -190497.0626 -155946.9036 298.7015 73.4305 107.6681 560577.4594 -3.7417 -3.7708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2975000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2975000 WRITING COORDINATES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2976000 245.814 -63.9649 85.9061 -63.966 -126.693 -178.057 85.9061 -178.058 135.745 GPRESSURE: 2976000 227.556 -34.7926 77.6755 -45.0806 -79.6018 -123.986 96.7081 -302.403 204.122 PRESSAVG: 2976000 22.5389 42.8526 -5.93941 42.8525 -38.7675 14.4595 -5.93946 14.4594 3.41155 GPRESSAVG: 2976000 22.2479 42.8181 -6.22348 43.2224 -38.437 14.3907 -5.55604 14.5876 3.47853 TIMING: 2976000 CPU: 7837.4, 0.00264634/step Wall: 7837.4, 0.00264634/step, 5.16331 hours remaining, 210.875000 MB of memory in use. ENERGY: 2976000 633.1051 1860.0415 1835.3960 105.6255 -213119.2048 18263.6432 0.0000 0.0000 34569.0946 -155852.2990 299.2673 -190421.3935 -155755.0210 298.4467 84.9552 117.3587 561699.2542 -4.2723 -4.2369 LDB: ============= START OF LOAD BALANCING ============== 7841.54 LDB: ============== END OF LOAD BALANCING =============== 7841.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7841.54 LDB: ============= START OF LOAD BALANCING ============== 7841.8 LDB: Largest compute 5796 load 0.026324 is 21.9% of average load 0.120208 LDB: Average compute 0.001358 is 1.1% of average load 0.120208 LDB: TIME 7841.8 LOAD: AVG 0.120208 MAX 0.168744 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 7841.8 LOAD: AVG 0.120208 MAX 0.168744 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 7841.81 LOAD: AVG 0.120208 MAX 0.168744 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 7841.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7841.81 PRESSURE: 2977000 9.41481 -26.4088 70.5931 -26.408 -62.9285 -118.743 70.5913 -118.742 -142.878 GPRESSURE: 2977000 -8.41243 -98.7892 108.03 15.8469 -1.76417 -112.226 62.4799 -74.8495 -94.8791 PRESSAVG: 2977000 0.635134 -11.6883 21.1884 -11.6882 21.7767 8.35013 21.1884 8.35017 -12.0042 GPRESSAVG: 2977000 0.715752 -11.6635 22.2582 -11.5854 21.7229 7.9564 20.6492 8.806 -12.3271 TIMING: 2977000 CPU: 7840.01, 0.00261512/step Wall: 7840.01, 0.00261512/step, 5.10166 hours remaining, 213.324219 MB of memory in use. ENERGY: 2977000 629.7727 1871.7303 1835.7798 97.5099 -212593.6666 17954.6490 0.0000 0.0000 34607.3989 -155596.8260 299.5989 -190204.2249 -155503.3230 299.2693 -65.4640 -35.0186 563451.2750 3.4692 3.3705 PRESSURE: 2978000 73.1887 145.617 -86.5138 145.618 -122.957 63.946 -86.5138 63.9466 -196.562 GPRESSURE: 2978000 60.0753 113.834 -36.8347 33.2534 -35.7665 84.7783 -35.0233 37.9558 -167.615 PRESSAVG: 2978000 -4.11443 11.0813 0.107649 11.0813 11.6054 15.0688 0.107639 15.0688 -11.2485 GPRESSAVG: 2978000 -4.14144 11.3945 -0.235682 10.7195 11.7701 15.1476 0.177908 14.8954 -11.1417 TIMING: 2978000 CPU: 7842.6, 0.00259274/step Wall: 7842.6, 0.00259274/step, 5.05728 hours remaining, 213.324219 MB of memory in use. ENERGY: 2978000 637.5074 1909.8557 1866.7126 112.6473 -212854.6298 18107.3862 0.0000 0.0000 34536.7582 -155683.7624 298.9874 -190220.5206 -155591.4927 299.6689 -82.1103 -47.7686 560673.5180 -1.2525 -1.1710 PRESSURE: 2979000 124.34 -12.4914 -27.8454 -12.4923 -97.1602 -219.424 -27.8464 -219.423 45.7217 GPRESSURE: 2979000 57.5775 -10.3865 -132.339 -42.7492 15.3432 -211.868 11.3195 -169.09 86.7611 PRESSAVG: 2979000 -7.32568 -13.5867 -20.9827 -13.5867 -8.67656 20.2288 -20.9827 20.2289 10.7484 GPRESSAVG: 2979000 -7.07471 -14.049 -21.3859 -13.4736 -8.79544 20.4036 -21.1046 20.3338 10.4671 TIMING: 2979000 CPU: 7845.2, 0.00259587/step Wall: 7845.2, 0.00259587/step, 5.06266 hours remaining, 213.324219 MB of memory in use. ENERGY: 2979000 644.3866 1848.0432 1847.3869 115.7017 -212696.2622 18193.9391 0.0000 0.0000 34660.1000 -155386.7047 300.0551 -190046.8048 -155285.8808 300.0869 24.3005 53.2272 561865.6298 -1.7513 -1.8010 PRESSURE: 2980000 -150.148 -272.46 64.3512 -272.46 -155.268 62.1396 64.3512 62.1395 209.148 GPRESSURE: 2980000 -137.375 -311.854 -1.46054 -264.364 -155.573 58.7247 71.3733 40.4777 287.893 PRESSAVG: 2980000 27.9216 -6.09481 17.7089 -6.09483 -1.93356 -1.36755 17.7089 -1.36757 -19.2289 GPRESSAVG: 2980000 28.071 -6.39937 17.9178 -6.18786 -1.94319 -1.73151 17.3088 -1.00211 -19.2525 TIMING: 2980000 CPU: 7847.79, 0.00259389/step Wall: 7847.79, 0.00259389/step, 5.05808 hours remaining, 213.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980000 616.0639 1918.8900 1851.4913 99.5382 -213146.5420 18379.4588 0.0000 0.0000 34439.9992 -155841.1006 298.1497 -190281.0998 -155750.6578 299.5148 -32.0897 -1.6852 563527.4808 2.2530 2.2918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2980000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2980000 WRITING COORDINATES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7852.02 LDB: ============== END OF LOAD BALANCING =============== 7852.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7852.02 LDB: ============= START OF LOAD BALANCING ============== 7852.28 LDB: Largest compute 5796 load 0.028409 is 23.6% of average load 0.120302 LDB: Average compute 0.001359 is 1.1% of average load 0.120302 LDB: TIME 7852.29 LOAD: AVG 0.120302 MAX 0.168025 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 7852.29 LOAD: AVG 0.120302 MAX 0.168025 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 7852.29 LOAD: AVG 0.120302 MAX 0.168025 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7852.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7852.29 PRESSURE: 2981000 94.0668 41.1627 16.9745 41.1627 -170.062 -38.3523 16.9751 -38.3515 143.87 GPRESSURE: 2981000 116.501 71.8845 -25.8959 90.0779 -111.971 -8.31946 33.9514 -48.6952 173.222 PRESSAVG: 2981000 -0.233041 -34.9093 13.9619 -34.9093 -14.2873 9.39156 13.9619 9.39151 0.142315 GPRESSAVG: 2981000 -0.409561 -34.6671 13.9973 -35.2922 -14.2948 9.62792 14.1443 9.23318 0.383939 TIMING: 2981000 CPU: 7850.49, 0.00269412/step Wall: 7850.49, 0.00269412/step, 5.25279 hours remaining, 211.128906 MB of memory in use. ENERGY: 2981000 606.3332 1896.0069 1875.7006 112.5880 -212965.7610 18224.9629 0.0000 0.0000 34424.8072 -155825.3621 298.0182 -190250.1693 -155722.1370 298.3794 22.6250 59.2507 561489.9363 -4.7927 -4.7735 PRESSURE: 2982000 -181.086 -146.512 -106.433 -146.511 -90.6872 -171.508 -106.434 -171.508 -71.191 GPRESSURE: 2982000 -135.319 -138.515 -164.58 -116.267 -60.9361 -140.002 -50.7272 -117.914 -65.8863 PRESSAVG: 2982000 21.3036 7.2745 -7.4996 7.27446 -39.8133 -19.437 -7.49962 -19.437 20.362 GPRESSAVG: 2982000 21.335 7.14311 -7.86847 7.38632 -39.7464 -18.9052 -7.47014 -20.0205 20.3085 TIMING: 2982000 CPU: 7853.08, 0.00259324/step Wall: 7853.08, 0.00259324/step, 5.05537 hours remaining, 211.199219 MB of memory in use. ENERGY: 2982000 659.2237 1886.9793 1843.1540 109.6979 -212639.5153 18009.5910 0.0000 0.0000 34498.2709 -155632.5984 298.6542 -190130.8693 -155533.7793 299.3886 -114.3215 -87.3804 562714.0800 0.6175 0.6324 PRESSURE: 2983000 27.8614 -53.3141 -151.798 -53.3149 -248.337 -109.1 -151.799 -109.102 -82.6951 GPRESSURE: 2983000 104.965 -28.5971 -214.996 -22.3437 -245.71 -40.7879 -154.565 -160.823 -56.86 PRESSAVG: 2983000 23.0214 -2.15663 21.2759 -2.15664 -13.8309 -13.2129 21.2759 -13.213 3.17129 GPRESSAVG: 2983000 23.4078 -2.32098 21.0806 -1.69776 -14.0692 -13.7265 21.0335 -12.5154 3.1764 TIMING: 2983000 CPU: 7855.67, 0.00259016/step Wall: 7855.67, 0.00259016/step, 5.04865 hours remaining, 211.199219 MB of memory in use. ENERGY: 2983000 669.1306 1909.2984 1816.7998 112.1968 -212718.1374 17964.8740 0.0000 0.0000 34581.7379 -155664.0998 299.3768 -190245.8378 -155568.7022 299.3501 -101.0568 -65.8682 562090.5658 4.1206 4.1716 PRESSURE: 2984000 -306.618 177.12 -66.7294 177.119 51.1834 36.3342 -66.7298 36.3334 176.599 GPRESSURE: 2984000 -254.783 197.554 -57.3444 110.717 137.017 -15.8958 -109.845 47.1696 125.344 PRESSAVG: 2984000 5.52426 24.1472 -15.4631 24.1472 24.0724 17.6226 -15.4631 17.6226 -27.7764 GPRESSAVG: 2984000 5.51906 24.7328 -15.056 23.4871 24.498 17.966 -15.4249 17.0859 -28.0973 TIMING: 2984000 CPU: 7858.27, 0.00259754/step Wall: 7858.27, 0.00259754/step, 5.06231 hours remaining, 211.199219 MB of memory in use. ENERGY: 2984000 652.8524 1855.7854 1831.9237 108.7170 -212637.3324 18113.7439 0.0000 0.0000 34415.0893 -155659.2207 297.9341 -190074.3100 -155562.4312 299.3561 -26.2785 2.5259 562952.8097 0.6068 0.6399 LDB: ============= START OF LOAD BALANCING ============== 7862.41 LDB: ============== END OF LOAD BALANCING =============== 7862.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7862.41 LDB: ============= START OF LOAD BALANCING ============== 7862.67 LDB: Largest compute 5796 load 0.025510 is 21.2% of average load 0.120351 LDB: Average compute 0.001345 is 1.1% of average load 0.120351 LDB: TIME 7862.67 LOAD: AVG 0.120351 MAX 0.170307 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 7862.67 LOAD: AVG 0.120351 MAX 0.170307 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: TIME 7862.67 LOAD: AVG 0.120351 MAX 0.170307 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7862.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7862.68 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2985000 WRITING COORDINATES TO RESTART FILE AT STEP 2985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2985000 -75.8878 -70.093 1.06526 -70.0922 156.805 71.5349 1.06483 71.5343 -178.51 GPRESSURE: 2985000 -37.0245 -43.0761 -49.4471 -16.0515 160.288 106.725 85.0209 55.7483 -125.935 PRESSAVG: 2985000 -23.8612 -10.1328 -15.3551 -10.1328 18.2936 -5.65176 -15.3551 -5.65173 -17.2562 GPRESSAVG: 2985000 -23.9562 -10.2986 -15.3419 -10.044 18.0443 -5.994 -15.7734 -5.41316 -16.9628 TIMING: 2985000 CPU: 7862, 0.00373296/step Wall: 7862, 0.00373296/step, 7.27408 hours remaining, 209.976562 MB of memory in use. ENERGY: 2985000 654.4251 1936.0297 1822.3423 117.0958 -213378.7478 18398.0247 0.0000 0.0000 34458.2620 -155992.5683 298.3078 -190450.8303 -155896.5991 298.3720 -32.5311 -0.8905 563412.3305 -7.6079 -7.6249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2985000 PRESSURE: 2986000 -77.5593 20.1974 -27.6204 20.1971 -196.482 21.1465 -27.6215 21.147 -216.945 GPRESSURE: 2986000 -76.4365 -6.99224 -103.612 2.07804 -170.178 2.73292 -45.6922 84.9783 -132.388 PRESSAVG: 2986000 20.0023 21.7959 9.9418 21.7959 -13.4208 7.75275 9.9418 7.75278 -16.8595 GPRESSAVG: 2986000 19.9519 21.9163 9.74933 22.0094 -13.4226 7.91412 10.3672 7.97162 -16.9011 TIMING: 2986000 CPU: 7864.62, 0.00262101/step Wall: 7864.62, 0.00262101/step, 5.1066 hours remaining, 209.976562 MB of memory in use. ENERGY: 2986000 657.2259 1823.4022 1848.5575 106.8919 -213074.9669 18105.5279 0.0000 0.0000 34604.3644 -155928.9970 299.5726 -190533.3614 -155825.1248 298.5416 -163.6621 -126.3344 563144.7461 -3.4260 -3.4572 PRESSURE: 2987000 -26.8164 -38.7503 185.267 -38.7504 -49.6817 -39.1218 185.268 -39.121 221.242 GPRESSURE: 2987000 -3.72899 -35.6958 219.751 -1.98513 -43.9894 42.9017 172.749 -117.424 298.086 PRESSAVG: 2987000 2.7347 -14.2438 -13.6289 -14.2439 22.6826 -6.83898 -13.6289 -6.839 -3.59762 GPRESSAVG: 2987000 2.75621 -14.7986 -13.5709 -13.769 22.7615 -6.74658 -13.3048 -7.1554 -3.96718 TIMING: 2987000 CPU: 7867.22, 0.00259706/step Wall: 7867.22, 0.00259706/step, 5.05921 hours remaining, 209.976562 MB of memory in use. ENERGY: 2987000 660.1514 1872.6208 1851.7079 117.6308 -213629.6983 18542.3209 0.0000 0.0000 34524.0220 -156061.2445 298.8771 -190585.2665 -155967.7982 298.3954 48.2480 83.4560 563152.6086 7.2732 7.1835 PRESSURE: 2988000 -36.271 217.073 -172.454 217.072 -193.418 34.0858 -172.455 34.0864 -365.088 GPRESSURE: 2988000 -33.0378 203.17 -227.446 189.204 -143.729 72.9655 -175.993 33.117 -328.69 PRESSAVG: 2988000 14.5469 -10.6326 14.4531 -10.6326 -32.3231 25.8282 14.4531 25.8282 17.0546 GPRESSAVG: 2988000 14.2447 -9.94232 14.5548 -11.1516 -32.3529 26.1145 14.0686 25.8646 17.1254 TIMING: 2988000 CPU: 7869.81, 0.00259021/step Wall: 7869.81, 0.00259021/step, 5.04515 hours remaining, 209.976562 MB of memory in use. ENERGY: 2988000 624.1978 1896.4477 1834.9207 104.8908 -212805.0353 17815.2792 0.0000 0.0000 34470.2405 -156059.0586 298.4115 -190529.2991 -155967.2323 298.0960 -198.2590 -168.4854 561547.4666 -0.2405 -0.3276 LDB: ============= START OF LOAD BALANCING ============== 7873.95 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7873.95 LDB: =============== DONE WITH MIGRATION ================ 7873.95 LDB: ============= START OF LOAD BALANCING ============== 7874.21 LDB: Largest compute 5796 load 0.025361 is 21.1% of average load 0.120248 LDB: Average compute 0.001350 is 1.1% of average load 0.120248 LDB: TIME 7874.22 LOAD: AVG 0.120248 MAX 0.172257 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.777 MB LDB: TIME 7874.22 LOAD: AVG 0.120248 MAX 0.172257 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: TIME 7874.22 LOAD: AVG 0.120248 MAX 0.172257 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: ============== END OF LOAD BALANCING =============== 7874.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7874.22 PRESSURE: 2989000 84.5942 -151.13 -123.652 -151.13 -156.758 46.1146 -123.652 46.1156 -94.4765 GPRESSURE: 2989000 120.504 -139.068 -126.07 -142.816 -117.446 13.2429 -47.5721 111.783 -72.3207 PRESSAVG: 2989000 5.72091 27.5181 -30.6201 27.518 8.21391 10.7966 -30.62 10.7965 -17.1884 GPRESSAVG: 2989000 5.86501 27.1647 -30.6854 27.5242 7.93435 10.8555 -30.8382 10.938 -17.0046 TIMING: 2989000 CPU: 7872.41, 0.00260396/step Wall: 7872.41, 0.00260396/step, 5.07122 hours remaining, 211.457031 MB of memory in use. ENERGY: 2989000 648.7877 1923.2862 1875.2964 106.1541 -213452.4459 18233.1544 0.0000 0.0000 34413.8794 -156251.8876 297.9236 -190665.7671 -156159.1292 297.8270 -55.5467 -23.0876 561590.7936 -1.0845 -1.0684 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2990000 WRITING COORDINATES TO RESTART FILE AT STEP 2990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2990000 371.48 74.136 -136.66 74.1355 -47.8087 21.1792 -136.66 21.18 83.2738 GPRESSURE: 2990000 401.566 85.4173 -183.791 -14.0502 0.598664 28.472 -99.9517 2.46254 97.0199 PRESSAVG: 2990000 27.8773 -11.644 -5.76854 -11.644 -25.1343 -14.9127 -5.76853 -14.9127 -22.7914 GPRESSAVG: 2990000 27.6103 -11.401 -6.00273 -11.8516 -25.0139 -14.9514 -5.48608 -15.5707 -22.526 TIMING: 2990000 CPU: 7875.02, 0.00260194/step Wall: 7875.02, 0.00260194/step, 5.06655 hours remaining, 211.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990000 658.7589 1865.2858 1855.2585 118.2240 -213324.2790 18358.1543 0.0000 0.0000 34482.8494 -155985.7480 298.5207 -190468.5975 -155891.5957 298.4088 135.6484 166.3949 560281.3932 -6.6828 -6.6432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2990000 WRITING VELOCITIES TO RESTART FILE AT STEP 2990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2991000 -84.0207 10.0352 107.262 10.0356 -57.4192 95.6303 107.261 95.6299 33.973 GPRESSURE: 2991000 6.71545 28.7869 134.751 17.0664 -66.9996 155.266 89.5805 56.8406 45.1371 PRESSAVG: 2991000 18.2022 -13.3885 1.91417 -13.3884 -1.55031 -0.429804 1.91417 -0.429756 -20.4321 GPRESSAVG: 2991000 18.4398 -13.8695 1.94213 -12.9835 -1.69235 -0.899125 2.14837 0.203438 -20.7807 TIMING: 2991000 CPU: 7877.61, 0.0025952/step Wall: 7877.61, 0.0025952/step, 5.05271 hours remaining, 211.656250 MB of memory in use. ENERGY: 2991000 603.9462 1903.2987 1856.1859 98.8390 -212901.6412 18190.1025 0.0000 0.0000 34376.0059 -155873.2629 297.5957 -190249.2688 -155780.0878 298.4263 -35.8223 -5.0490 562088.9737 -1.2601 -1.3444 PRESSURE: 2992000 152.468 148.387 -108.664 148.387 117.249 115.482 -108.664 115.482 -9.84403 GPRESSURE: 2992000 210.603 133.931 -115.047 142.949 126.116 104.215 -82.2658 154.12 27.1387 PRESSAVG: 2992000 15.9706 -12.1735 -29.6001 -12.1735 -16.2065 9.29913 -29.6001 9.2992 -0.608684 GPRESSAVG: 2992000 15.6903 -12.3853 -29.4298 -11.8468 -16.1464 9.2548 -30.0097 9.3333 -0.330772 TIMING: 2992000 CPU: 7880.21, 0.00259499/step Wall: 7880.21, 0.00259499/step, 5.05159 hours remaining, 211.656250 MB of memory in use. ENERGY: 2992000 639.2617 1938.0139 1857.4033 107.4867 -213219.1065 18287.6072 0.0000 0.0000 34677.8446 -155711.4890 300.2088 -190389.3336 -155621.5203 299.2321 86.6244 121.2857 561425.6616 -0.2815 -0.2623 LDB: ============= START OF LOAD BALANCING ============== 7884.35 LDB: ============== END OF LOAD BALANCING =============== 7884.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7884.35 LDB: ============= START OF LOAD BALANCING ============== 7884.61 LDB: Largest compute 5796 load 0.024776 is 20.6% of average load 0.120323 LDB: Average compute 0.001354 is 1.1% of average load 0.120323 LDB: TIME 7884.61 LOAD: AVG 0.120323 MAX 0.167544 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.301 MB LDB: TIME 7884.61 LOAD: AVG 0.120323 MAX 0.167544 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 7884.61 LOAD: AVG 0.120323 MAX 0.167544 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: ============== END OF LOAD BALANCING =============== 7884.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7884.62 PRESSURE: 2993000 -35.5632 122.946 -70.0303 122.946 -147.15 -57.9047 -70.0294 -57.9048 54.5003 GPRESSURE: 2993000 -40.4685 56.2974 -119.873 82.6297 -72.7924 -33.2395 -56.5525 -11.8028 69.5404 PRESSAVG: 2993000 2.77275 -23.0788 -17.9785 -23.0788 10.2862 -4.93366 -17.9785 -4.93367 -0.368291 GPRESSAVG: 2993000 2.63553 -22.8684 -17.8557 -23.8395 10.4011 -4.68547 -18.1115 -5.52098 -0.375871 TIMING: 2993000 CPU: 7882.81, 0.00260507/step Wall: 7882.81, 0.00260507/step, 5.07048 hours remaining, 211.070312 MB of memory in use. ENERGY: 2993000 668.4640 1892.8511 1819.7755 100.2497 -213022.6830 18249.5144 0.0000 0.0000 34584.8940 -155706.9343 299.4041 -190291.8282 -155611.7096 299.0536 -42.7376 -14.5735 562614.6146 4.2302 4.2203 PRESSURE: 2994000 113.279 -0.00904581 -185.859 -0.00941735 -5.10753 -107.132 -185.859 -107.133 163.461 GPRESSURE: 2994000 141.098 -71.7115 -121.284 -4.45619 -7.35656 -118.357 -178.529 -30.7843 223.45 PRESSAVG: 2994000 -27.7812 8.19964 14.0337 8.19964 8.6608 -40.8163 14.0337 -40.8163 18.8131 GPRESSAVG: 2994000 -27.6146 8.5597 13.9086 8.24065 8.50387 -40.716 14.3249 -40.4979 18.7968 TIMING: 2994000 CPU: 7885.4, 0.00258673/step Wall: 7885.4, 0.00258673/step, 5.03407 hours remaining, 211.273438 MB of memory in use. ENERGY: 2994000 661.7739 1894.6222 1849.6883 111.5025 -212758.1408 18279.7895 0.0000 0.0000 34467.8744 -155492.8900 298.3910 -189960.7643 -155398.1239 299.3482 90.5441 119.0641 561437.5949 -0.1024 -0.1046 PRESSURE: 2995000 360.924 61.8805 -8.23273 61.879 113.107 -143.016 -8.23269 -143.014 -213.68 GPRESSURE: 2995000 381.258 -35.341 -35.4483 68.4713 129.287 -186.827 14.5912 -161.413 -156.251 PRESSAVG: 2995000 22.5553 0.918724 -15.2855 0.918801 -10.9071 -43.6929 -15.2856 -43.6928 -9.19534 GPRESSAVG: 2995000 22.4802 0.573578 -15.3053 0.712076 -10.5287 -43.2612 -15.0445 -44.1515 -9.21967 TIMING: 2995000 CPU: 7887.99, 0.00259724/step Wall: 7887.99, 0.00259724/step, 5.0538 hours remaining, 211.273438 MB of memory in use. ENERGY: 2995000 641.5949 1857.0186 1817.1712 110.0734 -212921.7552 18357.2348 0.0000 0.0000 34462.0604 -155676.6019 298.3407 -190138.6623 -155590.2387 299.6164 86.7834 118.0981 562162.5151 0.8176 0.9106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2995000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2995000 WRITING COORDINATES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2996000 -202.998 -73.9212 47.7443 -73.9205 54.7677 40.2128 47.745 40.2133 -55.6194 GPRESSURE: 2996000 -157.704 30.578 119.244 -88.7353 91.9944 109.106 10.0111 -26.6556 -25.1809 PRESSAVG: 2996000 7.41654 18.7307 -26.3422 18.7307 4.19946 26.2809 -26.3423 26.2809 0.0164126 GPRESSAVG: 2996000 7.6792 18.7038 -26.237 18.9738 3.77297 25.7558 -26.5114 26.8565 -0.0126973 TIMING: 2996000 CPU: 7890.65, 0.00265799/step Wall: 7890.65, 0.00265799/step, 5.17127 hours remaining, 211.273438 MB of memory in use. ENERGY: 2996000 616.3469 1838.8356 1859.2738 107.7448 -212450.8499 17929.9085 0.0000 0.0000 34511.8006 -155586.9396 298.7713 -190098.7402 -155488.6791 299.2678 -67.9499 -30.2967 562533.0690 3.8775 3.8132 LDB: ============= START OF LOAD BALANCING ============== 7894.79 LDB: ============== END OF LOAD BALANCING =============== 7894.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7894.79 LDB: ============= START OF LOAD BALANCING ============== 7895.05 LDB: Largest compute 5796 load 0.026242 is 21.8% of average load 0.120267 LDB: Average compute 0.001355 is 1.1% of average load 0.120267 LDB: TIME 7895.06 LOAD: AVG 0.120267 MAX 0.166316 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 7895.06 LOAD: AVG 0.120267 MAX 0.166316 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 7895.06 LOAD: AVG 0.120267 MAX 0.166316 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: ============== END OF LOAD BALANCING =============== 7895.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7895.06 PRESSURE: 2997000 200.907 -11.42 218.668 -11.42 -20.5399 -26.9229 218.667 -26.9232 -36.6816 GPRESSURE: 2997000 193.089 -8.31901 152.734 -76.2489 41.5062 -64.1181 277.497 -101.273 3.50074 PRESSAVG: 2997000 -7.70088 30.0452 10.4965 30.0452 7.61483 -12.7513 10.4964 -12.7513 3.94178 GPRESSAVG: 2997000 -7.74051 29.8065 10.9609 29.9991 7.64903 -12.3637 10.3472 -13.3408 4.11836 TIMING: 2997000 CPU: 7893.26, 0.00260792/step Wall: 7893.26, 0.00260792/step, 5.07312 hours remaining, 210.878906 MB of memory in use. ENERGY: 2997000 617.1722 1871.9718 1825.8542 98.9384 -212982.4206 18347.2930 0.0000 0.0000 34604.8067 -155616.3842 299.5765 -190221.1909 -155531.2545 300.0117 47.8952 79.3653 561936.8472 1.2852 1.3423 PRESSURE: 2998000 275.369 86.0041 105.437 86.0042 97.9456 -3.73203 105.437 -3.73195 169.141 GPRESSURE: 2998000 271.074 19.1197 77.5841 165.52 128.484 47.8231 127.226 -44.2482 240.163 PRESSAVG: 2998000 7.25965 13.2785 3.17027 13.2785 -6.57474 2.76402 3.17026 2.76404 5.64034 GPRESSAVG: 2998000 7.278 13.4717 2.57367 13.3419 -6.18948 2.63457 3.24247 3.38351 5.42634 TIMING: 2998000 CPU: 7895.86, 0.00259704/step Wall: 7895.86, 0.00259704/step, 5.05124 hours remaining, 210.878906 MB of memory in use. ENERGY: 2998000 603.7414 1849.5154 1882.5426 105.2751 -213486.6236 18360.8022 0.0000 0.0000 34405.5113 -156279.2357 297.8512 -190684.7469 -156179.8491 298.7363 180.8188 213.2403 560498.5118 2.1084 2.1716 PRESSURE: 2999000 -21.1563 18.8698 143.322 18.8682 -20.4658 33.0526 143.322 33.0526 -112.471 GPRESSURE: 2999000 -28.4445 24.407 102.726 21.9099 -2.20513 89.6558 109.983 71.725 -20.8413 PRESSAVG: 2999000 28.2182 36.056 -19.8045 36.056 -2.83561 -14.7693 -19.8045 -14.7694 -19.8325 GPRESSAVG: 2999000 28.2562 35.8448 -19.4959 36.0854 -3.01208 -14.6154 -20.1814 -15.2427 -19.6631 TIMING: 2999000 CPU: 7898.45, 0.0025943/step Wall: 7898.45, 0.0025943/step, 5.04519 hours remaining, 210.878906 MB of memory in use. ENERGY: 2999000 654.6712 1895.9876 1833.0172 107.2309 -213006.2331 18134.7255 0.0000 0.0000 34475.2254 -155905.3753 298.4547 -190380.6007 -155812.9420 298.1722 -51.3644 -17.1637 563458.8842 1.8500 1.8603 PRESSURE: 3000000 73.6948 138.334 -133.076 138.334 -5.4185 -24.7073 -133.075 -24.7082 46.2442 GPRESSURE: 3000000 62.8523 95.78 -95.7838 161.932 64.7229 -37.196 -218.092 -62.0854 101.826 PRESSAVG: 3000000 2.30825 -10.5533 -6.6486 -10.5532 -7.34669 9.19782 -6.64861 9.19782 17.177 GPRESSAVG: 3000000 2.14059 -10.9528 -6.74533 -10.3934 -7.16433 8.95978 -6.61174 9.79618 17.103 TIMING: 3000000 CPU: 7901.05, 0.00259369/step Wall: 7901.05, 0.00259369/step, 5.04329 hours remaining, 210.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000000 638.3093 1947.9948 1811.1014 100.4064 -213087.0861 18291.2484 0.0000 0.0000 34560.6889 -155737.3369 299.1945 -190298.0259 -155645.0020 298.5489 38.1735 76.4671 562327.4399 4.0462 4.0264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000000 WRITING VELOCITIES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3000000 WRITING COORDINATES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 7905.31 LDB: ============== END OF LOAD BALANCING =============== 7905.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7905.31 LDB: ============= START OF LOAD BALANCING ============== 7905.57 LDB: Largest compute 5796 load 0.024282 is 20.2% of average load 0.120303 LDB: Average compute 0.001350 is 1.1% of average load 0.120303 LDB: TIME 7905.57 LOAD: AVG 0.120303 MAX 0.168746 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.164 MB LDB: TIME 7905.57 LOAD: AVG 0.120303 MAX 0.168746 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: TIME 7905.58 LOAD: AVG 0.120303 MAX 0.168746 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: ============== END OF LOAD BALANCING =============== 7905.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7905.58 PRESSURE: 3001000 -46.4683 60.0445 24.3831 60.0437 -58.3268 -63.96 24.3831 -63.9597 214.988 GPRESSURE: 3001000 -51.9272 96.1252 -63.2374 117.732 -21.9607 30.7291 98.2798 -48.1354 293.058 PRESSAVG: 3001000 30.3173 25.9872 -2.56844 25.9872 -24.4033 4.75757 -2.56846 4.75759 -0.603933 GPRESSAVG: 3001000 30.3126 25.9147 -2.61389 25.6223 -24.583 4.99217 -2.84085 4.5475 -0.697597 TIMING: 3001000 CPU: 7903.78, 0.0027318/step Wall: 7903.78, 0.0027318/step, 5.31107 hours remaining, 211.839844 MB of memory in use. ENERGY: 3001000 613.8977 1920.6490 1836.5297 101.6520 -212797.5070 18209.7583 0.0000 0.0000 34536.0654 -155578.9549 298.9814 -190115.0204 -155485.1316 299.4176 36.7311 73.0566 561859.5333 1.7700 1.6773 PRESSURE: 3002000 -21.203 103.362 25.0595 103.362 188.351 50.8712 25.0585 50.8729 205.37 GPRESSURE: 3002000 2.96772 57.9375 25.8723 147.366 168.6 0.74401 -67.3972 96.8368 283.699 PRESSAVG: 3002000 -26.5973 -5.82584 -3.48812 -5.82585 18.5343 24.2139 -3.48812 24.2139 4.7054 GPRESSAVG: 3002000 -26.4263 -5.51194 -3.43826 -5.59914 18.7441 24.0649 -3.00921 24.216 4.37475 TIMING: 3002000 CPU: 7906.37, 0.0025969/step Wall: 7906.37, 0.0025969/step, 5.04808 hours remaining, 211.984375 MB of memory in use. ENERGY: 3002000 652.8301 1906.5865 1834.9905 119.1304 -212979.4303 18371.7770 0.0000 0.0000 34730.6688 -155363.4469 300.6661 -190094.1157 -155271.0354 300.1273 124.1725 151.7554 562311.7824 -1.1192 -1.1025 PRESSURE: 3003000 -406.821 -15.5837 -23.7387 -15.5834 -182.987 35.406 -23.7396 35.4049 -150.739 GPRESSURE: 3003000 -350.04 36.4738 -64.5079 21.787 -137.837 138.531 1.7535 14.9942 -161.604 PRESSAVG: 3003000 -5.54276 29.4856 10.6697 29.4855 -20.3636 0.900864 10.6697 0.900799 10.9058 GPRESSAVG: 3003000 -5.50008 29.2589 10.1592 29.5775 -20.6512 1.10863 10.6334 0.819308 11.0302 TIMING: 3003000 CPU: 7908.96, 0.00258863/step Wall: 7908.96, 0.00258863/step, 5.03128 hours remaining, 211.984375 MB of memory in use. ENERGY: 3003000 643.3528 1953.1392 1839.5912 100.5486 -212658.1961 17766.1414 0.0000 0.0000 34350.3925 -156005.0305 297.3740 -190355.4230 -155908.4784 298.9607 -246.8491 -216.4939 560591.2730 -5.0002 -5.0404 PRESSURE: 3004000 -144.55 108.985 1.60894 108.985 -174.469 184.102 1.60946 184.102 -316.33 GPRESSURE: 3004000 -186.863 154.337 1.76354 14.2908 -143.61 172.995 2.27093 179.299 -206.943 PRESSAVG: 3004000 -27.759 7.02705 11.107 7.02703 7.09498 20.3373 11.107 20.3373 19.2578 GPRESSAVG: 3004000 -27.9198 6.68119 11.2033 7.48997 7.15974 20.5261 10.6471 20.5568 19.3276 TIMING: 3004000 CPU: 7911.55, 0.00259169/step Wall: 7911.55, 0.00259169/step, 5.03653 hours remaining, 211.984375 MB of memory in use. ENERGY: 3004000 645.3994 1893.5131 1850.9683 109.6388 -213093.9546 18234.8826 0.0000 0.0000 34856.4151 -155503.1373 301.7547 -190359.5524 -155400.6034 299.0733 -211.7830 -179.1388 562183.1978 -0.4687 -0.4775 LDB: ============= START OF LOAD BALANCING ============== 7915.7 LDB: ============== END OF LOAD BALANCING =============== 7915.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7915.7 LDB: ============= START OF LOAD BALANCING ============== 7915.96 LDB: Largest compute 5796 load 0.025911 is 21.5% of average load 0.120264 LDB: Average compute 0.001354 is 1.1% of average load 0.120264 LDB: TIME 7915.96 LOAD: AVG 0.120264 MAX 0.168258 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 7915.96 LOAD: AVG 0.120264 MAX 0.168258 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: TIME 7915.96 LOAD: AVG 0.120264 MAX 0.168258 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7915.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7915.97 PRESSURE: 3005000 -70.5923 158.433 154.211 158.433 23.2299 -10.1718 154.212 -10.1725 193.574 GPRESSURE: 3005000 -17.1377 196.63 75.0952 128.475 24.0091 63.5647 113.413 -87.5358 241.67 PRESSAVG: 3005000 18.4203 -1.07598 6.16829 -1.07598 3.21655 12.4962 6.16833 12.4962 -9.34262 GPRESSAVG: 3005000 18.1474 -1.0086 6.38013 -1.34666 3.25448 12.6072 6.18412 11.9236 -9.31709 TIMING: 3005000 CPU: 7914.16, 0.00260384/step Wall: 7914.16, 0.00260384/step, 5.0594 hours remaining, 210.757812 MB of memory in use. ENERGY: 3005000 671.0458 1956.6311 1862.1933 116.0040 -212567.6963 18118.6220 0.0000 0.0000 34435.7926 -155407.4076 298.1133 -189843.2002 -155308.3460 300.1414 48.7371 82.8473 561365.0308 4.0981 4.0283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3005000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3005000 WRITING COORDINATES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3006000 69.4406 -13.2592 34.8162 -13.2574 194.09 133.457 34.8164 133.457 104.06 GPRESSURE: 3006000 108.59 22.6901 19.0875 -33.9158 263.284 153.308 -22.5832 107.243 97.9734 PRESSAVG: 3006000 -31.1015 -3.8224 -18.3072 -3.82243 12.1425 -5.8494 -18.3073 -5.8494 16.7379 GPRESSAVG: 3006000 -31.0859 -3.55165 -18.4226 -3.85414 12.6097 -6.06279 -18.2731 -5.21158 16.5233 TIMING: 3006000 CPU: 7916.77, 0.0026084/step Wall: 7916.77, 0.0026084/step, 5.06754 hours remaining, 210.960938 MB of memory in use. ENERGY: 3006000 687.9521 1912.0044 1836.9690 108.3403 -213234.9216 18379.6346 0.0000 0.0000 34479.2686 -155830.7525 298.4897 -190310.0211 -155739.0957 299.0051 122.5302 156.6157 560367.8614 -0.7404 -0.6509 PRESSURE: 3007000 89.8053 -76.4135 22.9436 -76.4129 -317.642 -7.25064 22.9432 -7.2492 11.2749 GPRESSURE: 3007000 162.17 -33.3836 2.41856 -108.079 -243.38 72.3721 65.7199 -78.9269 -35.6928 PRESSAVG: 3007000 29.4804 -19.3916 -40.3226 -19.3916 -2.67831 -18.5818 -40.3226 -18.5818 -22.9041 GPRESSAVG: 3007000 29.505 -19.5575 -40.2261 -19.9378 -3.27575 -18.7774 -40.4154 -18.6255 -22.4675 TIMING: 3007000 CPU: 7919.36, 0.00258881/step Wall: 7919.36, 0.00258881/step, 5.02876 hours remaining, 210.960938 MB of memory in use. ENERGY: 3007000 658.0566 1857.5732 1828.0545 104.5941 -212994.1968 18096.6734 0.0000 0.0000 34514.7782 -155934.4667 298.7971 -190449.2449 -155839.5830 298.6887 -72.1871 -38.9676 562002.5024 1.2993 1.2539 PRESSURE: 3008000 -300.355 -194.518 44.7945 -194.518 -138.108 -5.92427 44.7948 -5.92283 -69.7078 GPRESSURE: 3008000 -270.703 -196.338 87.1037 -136.492 -67.8566 -50.5448 36.0639 -21.5388 -79.2455 PRESSAVG: 3008000 26.1419 -8.46394 -8.29391 -8.46395 -27.0197 35.8654 -8.2939 35.8654 -2.75598 GPRESSAVG: 3008000 25.9238 -8.39665 -8.5472 -8.2787 -26.6808 35.8127 -7.90706 36.0077 -2.86786 TIMING: 3008000 CPU: 7921.95, 0.00259918/step Wall: 7921.95, 0.00259918/step, 5.04819 hours remaining, 210.960938 MB of memory in use. ENERGY: 3008000 659.5066 1881.6933 1836.3336 104.0229 -212790.2440 18017.4819 0.0000 0.0000 34465.9343 -155825.2714 298.3742 -190291.2057 -155729.0179 299.1210 -169.3902 -139.2684 563643.4493 -1.2113 -1.2083 LDB: ============= START OF LOAD BALANCING ============== 7926.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7926.1 LDB: =============== DONE WITH MIGRATION ================ 7926.1 LDB: ============= START OF LOAD BALANCING ============== 7926.36 LDB: Largest compute 5796 load 0.024698 is 20.5% of average load 0.120348 LDB: Average compute 0.001357 is 1.1% of average load 0.120348 LDB: TIME 7926.37 LOAD: AVG 0.120348 MAX 0.165127 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 7926.37 LOAD: AVG 0.120348 MAX 0.165127 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 7926.37 LOAD: AVG 0.120348 MAX 0.165127 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: ============== END OF LOAD BALANCING =============== 7926.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7926.37 PRESSURE: 3009000 234.964 148.375 -56.865 148.375 255.491 164.598 -56.8659 164.596 9.28012 GPRESSURE: 3009000 313.733 161.635 2.07535 135.481 282.365 149.667 -28.5923 201.402 -4.0538 PRESSAVG: 3009000 -36.9952 -20.7991 -4.37686 -20.7991 43.1509 -24.1109 -4.37691 -24.1108 0.73152 GPRESSAVG: 3009000 -36.9444 -20.8486 -3.89895 -20.7096 43.0457 -24.3116 -4.68561 -24.3559 0.601778 TIMING: 3009000 CPU: 7924.56, 0.0026103/step Wall: 7924.56, 0.0026103/step, 5.06906 hours remaining, 212.027344 MB of memory in use. ENERGY: 3009000 654.4930 1850.1017 1836.3367 107.9651 -212906.0887 18261.5807 0.0000 0.0000 34533.9994 -155661.6122 298.9635 -190195.6116 -155569.3780 298.7785 166.5785 197.3482 559543.6444 2.2958 2.2344 PRESSURE: 3010000 -247.93 39.7874 -75.4627 39.7864 213.701 37.9992 -75.4619 37.9998 -128.78 GPRESSURE: 3010000 -245.071 41.5648 -65.7105 64.4212 234.813 90.1832 -78.3744 6.4556 -53.7768 PRESSAVG: 3010000 15.7355 -5.38145 12.0213 -5.38145 -12.474 15.3022 12.0213 15.3022 20.3318 GPRESSAVG: 3010000 15.9459 -5.71421 12.0835 -4.92857 -12.2178 15.3783 11.7979 15.6774 20.3346 TIMING: 3010000 CPU: 7927.16, 0.00259508/step Wall: 7927.16, 0.00259508/step, 5.03877 hours remaining, 212.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010000 619.7293 1868.5497 1847.5568 99.1647 -212927.9949 18141.4517 0.0000 0.0000 34674.9663 -155676.5763 300.1838 -190351.5427 -155585.4100 298.5887 -54.3362 -21.3450 562300.7904 7.8644 8.0209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3010000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3010000 WRITING COORDINATES TO RESTART FILE AT STEP 3010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3011000 -11.843 102.632 -133.03 102.633 -67.1186 14.3921 -133.03 14.391 -135.953 GPRESSURE: 3011000 12.2682 161.077 -125.951 131.275 5.81905 -141.801 -66.6736 93.5693 -145.02 PRESSAVG: 3011000 -46.7538 32.2507 28.8713 32.2507 9.80205 -22.8685 28.8713 -22.8685 32.5457 GPRESSAVG: 3011000 -46.6803 32.2418 28.6512 31.796 9.73725 -22.6917 28.927 -23.3827 32.556 TIMING: 3011000 CPU: 7929.89, 0.00272928/step Wall: 7929.89, 0.00272928/step, 5.29859 hours remaining, 212.226562 MB of memory in use. ENERGY: 3011000 620.8426 1884.0807 1844.9332 101.7998 -212955.9945 18134.9383 0.0000 0.0000 34515.4881 -155853.9118 298.8032 -190369.3999 -155758.5947 298.9046 -71.6383 -42.3108 562517.2105 -1.4687 -1.4624 PRESSURE: 3012000 -56.6276 -48.0488 95.8464 -48.0493 -30.1836 194.301 95.8469 194.302 176.782 GPRESSURE: 3012000 -13.3034 -21.8632 120.206 -53.1235 -10.0285 146.742 99.4829 167.07 214.579 PRESSAVG: 3012000 -28.8083 8.09099 8.7121 8.09103 3.3046 -16.7576 8.71208 -16.7576 12.1558 GPRESSAVG: 3012000 -28.9103 8.46122 8.99229 7.95328 3.3153 -16.6173 8.60199 -16.29 12.2417 TIMING: 3012000 CPU: 7932.49, 0.00259692/step Wall: 7932.49, 0.00259692/step, 5.04091 hours remaining, 212.226562 MB of memory in use. ENERGY: 3012000 641.7879 1866.0773 1845.5565 108.6090 -212877.6763 18181.3694 0.0000 0.0000 34496.9169 -155737.3594 298.6425 -190234.2763 -155654.0578 299.4647 29.9903 63.7490 560939.5426 -4.4493 -4.4511 LDB: ============= START OF LOAD BALANCING ============== 7936.63 LDB: ============== END OF LOAD BALANCING =============== 7936.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7936.63 LDB: ============= START OF LOAD BALANCING ============== 7936.89 LDB: Largest compute 5796 load 0.025170 is 20.9% of average load 0.120324 LDB: Average compute 0.001352 is 1.1% of average load 0.120324 LDB: TIME 7936.89 LOAD: AVG 0.120324 MAX 0.166999 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.031 MB LDB: TIME 7936.89 LOAD: AVG 0.120324 MAX 0.166999 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 7936.89 LOAD: AVG 0.120324 MAX 0.166999 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: ============== END OF LOAD BALANCING =============== 7936.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7936.9 PRESSURE: 3013000 59.4148 154.235 29.6063 154.237 -171.364 154.324 29.6056 154.323 -285.637 GPRESSURE: 3013000 30.0535 149.601 77.1572 75.6014 -128.963 186.583 7.48073 155.267 -215.811 PRESSAVG: 3013000 16.0306 -20.4819 24.5299 -20.4819 -2.47236 -18.1786 24.5299 -18.1786 -16.1256 GPRESSAVG: 3013000 15.9463 -20.7386 23.7572 -20.307 -2.4181 -17.9581 25.0843 -18.5232 -16.0955 TIMING: 3013000 CPU: 7935.09, 0.00260597/step Wall: 7935.09, 0.00260597/step, 5.05776 hours remaining, 211.640625 MB of memory in use. ENERGY: 3013000 610.7374 1919.4136 1878.3408 101.0100 -212771.6634 17973.0549 0.0000 0.0000 34565.1668 -155723.9401 299.2333 -190289.1068 -155628.6206 299.1105 -132.5288 -104.9069 564084.9276 -0.8558 -0.8558 PRESSURE: 3014000 138.615 -94.2867 16.3752 -94.2867 11.0274 -197.387 16.3758 -197.387 -319.468 GPRESSURE: 3014000 168.6 -157.185 17.1786 -49.2284 31.9866 -128.249 15.2834 -226.148 -276.406 PRESSAVG: 3014000 -23.0858 -11.1177 -7.87332 -11.1177 30.5465 -29.2768 -7.87332 -29.2768 2.59534 GPRESSAVG: 3014000 -22.6153 -10.9598 -7.53562 -11.2737 30.6896 -29.8091 -8.30743 -28.7686 2.1029 TIMING: 3014000 CPU: 7937.69, 0.00259584/step Wall: 7937.69, 0.00259584/step, 5.03738 hours remaining, 211.843750 MB of memory in use. ENERGY: 3014000 600.5771 1886.9233 1871.0465 106.4646 -213089.0475 18145.8219 0.0000 0.0000 34699.8804 -155778.3338 300.3995 -190478.2142 -155686.1972 299.0608 -56.6088 -25.2730 562379.4557 3.3520 3.3924 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3015000 WRITING COORDINATES TO RESTART FILE AT STEP 3015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3015000 -534.947 14.8121 -61.41 14.8125 -358.698 297.908 -61.4107 297.907 -111.884 GPRESSURE: 3015000 -555.06 51.9819 -95.8062 -6.06236 -233.206 206.148 -119.318 268.03 -117.925 PRESSAVG: 3015000 -11.0235 16.7349 -17.734 16.7348 46.5126 30.016 -17.7341 30.016 -28.6881 GPRESSAVG: 3015000 -11.0155 16.846 -17.9374 16.7267 46.7836 30.2136 -17.6673 29.559 -28.6728 TIMING: 3015000 CPU: 7940.35, 0.00266561/step Wall: 7940.35, 0.00266561/step, 5.17202 hours remaining, 211.843750 MB of memory in use. ENERGY: 3015000 644.9323 1941.4016 1849.4511 109.1481 -212304.5565 17657.9212 0.0000 0.0000 34528.3102 -155573.3921 298.9142 -190101.7022 -155477.4596 298.9061 -335.1764 -302.0638 562852.6321 2.2670 2.3651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3015000 PRESSURE: 3016000 119.563 -6.23535 81.2864 -6.23563 -155.701 -57.1442 81.2875 -57.1457 -18.6727 GPRESSURE: 3016000 160.409 -11.5159 -14.7925 49.9382 -124.306 59.2079 46.2376 -81.2066 2.53642 PRESSAVG: 3016000 -17.0414 -23.8995 -7.9919 -23.8995 30.5629 -7.14182 -7.99189 -7.14181 6.3765 GPRESSAVG: 3016000 -16.6692 -23.9365 -7.51019 -23.5609 30.3251 -7.15053 -7.91637 -6.91315 6.43277 TIMING: 3016000 CPU: 7942.95, 0.00259964/step Wall: 7942.95, 0.00259964/step, 5.0433 hours remaining, 211.843750 MB of memory in use. ENERGY: 3016000 596.4615 1935.0520 1849.3836 117.4296 -212790.0727 18138.2814 0.0000 0.0000 34614.3846 -155539.0799 299.6594 -190153.4646 -155444.9391 299.2911 -18.2703 12.8797 563095.4820 6.6327 6.6962 LDB: ============= START OF LOAD BALANCING ============== 7947.1 LDB: ============== END OF LOAD BALANCING =============== 7947.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7947.1 LDB: ============= START OF LOAD BALANCING ============== 7947.36 LDB: Largest compute 5796 load 0.025486 is 21.2% of average load 0.120233 LDB: Average compute 0.001359 is 1.1% of average load 0.120233 LDB: TIME 7947.36 LOAD: AVG 0.120233 MAX 0.166789 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.891 MB LDB: TIME 7947.36 LOAD: AVG 0.120233 MAX 0.166789 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.961 MB LDB: TIME 7947.36 LOAD: AVG 0.120233 MAX 0.166789 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7947.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7947.37 PRESSURE: 3017000 -359.873 -17.8629 -53.7746 -17.8632 -227.513 64.4003 -53.7745 64.4022 -105.876 GPRESSURE: 3017000 -338.545 -28.028 -47.5612 -69.5102 -174.897 80.6476 -37.5996 -16.4266 -74.3037 PRESSAVG: 3017000 18.7743 -12.739 -9.75298 -12.739 32.5121 17.2228 -9.75297 17.2228 -36.1664 GPRESSAVG: 3017000 18.4748 -13.0887 -10.161 -12.8091 32.527 16.8204 -9.95438 17.0796 -36.0267 TIMING: 3017000 CPU: 7945.57, 0.00261254/step Wall: 7945.57, 0.00261254/step, 5.06761 hours remaining, 211.183594 MB of memory in use. ENERGY: 3017000 625.0583 1881.4925 1837.8229 97.3818 -212717.8668 17781.9395 0.0000 0.0000 34409.0574 -156085.1144 297.8819 -190494.1718 -155988.1674 298.7912 -231.0873 -195.9152 563538.9444 5.0400 4.9917 PRESSURE: 3018000 29.8631 53.7983 54.8146 53.798 24.2035 -82.983 54.815 -82.9835 -170.026 GPRESSURE: 3018000 93.289 66.9921 72.973 69.5673 60.9353 -45.6474 -12.125 -54.5298 -179.033 PRESSAVG: 3018000 -23.2774 22.7646 10.2793 22.7646 20.1458 17.8359 10.2793 17.8359 2.8413 GPRESSAVG: 3018000 -23.1925 22.9045 10.0906 22.4632 20.2885 18.1657 10.5373 18.1471 2.71316 TIMING: 3018000 CPU: 7948.16, 0.00259361/step Wall: 7948.16, 0.00259361/step, 5.03017 hours remaining, 211.183594 MB of memory in use. ENERGY: 3018000 650.0119 1869.1561 1868.5567 101.9361 -213684.8946 18134.5610 0.0000 0.0000 34721.3399 -156339.3329 300.5853 -191060.6728 -156247.7413 297.7826 -38.6530 -8.2696 561211.8641 -0.0968 -0.0636 PRESSURE: 3019000 -92.4931 -173.113 88.5575 -173.112 73.0648 65.7347 88.5591 65.734 -122.559 GPRESSURE: 3019000 -96.3206 -114.195 35.43 -183.444 100.156 95.7168 151.154 60.4169 -59.2581 PRESSAVG: 3019000 -26.9356 -15.5439 -16.2134 -15.5439 0.432021 -5.48585 -16.2134 -5.48584 21.8209 GPRESSAVG: 3019000 -26.9884 -15.8682 -15.8153 -14.7183 0.202416 -5.0173 -16.4173 -5.90676 22.2489 TIMING: 3019000 CPU: 7950.75, 0.00259509/step Wall: 7950.75, 0.00259509/step, 5.03231 hours remaining, 211.183594 MB of memory in use. ENERGY: 3019000 611.3636 1853.5353 1852.5588 107.2647 -213356.0780 18258.7296 0.0000 0.0000 34495.5907 -156177.0351 298.6310 -190672.6259 -156076.8706 297.5916 -47.3292 -18.4742 562263.8276 -1.5609 -1.5124 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3020000 WRITING COORDINATES TO RESTART FILE AT STEP 3020000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3020000 191.003 23.8442 -123.019 23.843 6.07004 -27.1246 -123.019 -27.1249 157.122 GPRESSURE: 3020000 270.496 2.82473 -87.3564 30.6795 -37.3844 -89.5188 -92.7725 -11.3689 211.084 PRESSAVG: 3020000 22.9523 -14.9499 -7.57513 -14.9499 -39.5381 -3.87203 -7.57511 -3.87208 20.7085 GPRESSAVG: 3020000 23.0303 -15.1141 -7.67757 -15.6783 -39.3371 -3.92619 -8.10827 -3.9873 20.3931 TIMING: 3020000 CPU: 7953.59, 0.00283257/step Wall: 7953.59, 0.00283257/step, 5.49204 hours remaining, 211.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020000 620.0592 1959.1485 1846.3129 98.2216 -213287.6853 18416.8893 0.0000 0.0000 34588.5164 -155758.5375 299.4354 -190347.0538 -155660.6280 298.6410 118.0648 148.0650 561202.9885 1.3743 1.3621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3020000 WRITING VELOCITIES TO RESTART FILE AT STEP 3020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7957.76 LDB: ============== END OF LOAD BALANCING =============== 7957.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7957.76 LDB: ============= START OF LOAD BALANCING ============== 7958.03 LDB: Largest compute 5796 load 0.027031 is 22.5% of average load 0.120324 LDB: Average compute 0.001352 is 1.1% of average load 0.120324 LDB: TIME 7958.03 LOAD: AVG 0.120324 MAX 0.167343 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.25 MB LDB: TIME 7958.03 LOAD: AVG 0.120324 MAX 0.167343 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 7958.03 LOAD: AVG 0.120324 MAX 0.167343 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: ============== END OF LOAD BALANCING =============== 7958.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7958.04 PRESSURE: 3021000 -203.441 169.23 -97.0365 169.231 -344.148 -119.784 -97.0356 -119.784 90.4125 GPRESSURE: 3021000 -75.4868 86.6415 -43.8108 146.688 -340.703 -31.4913 -113.509 -140.097 54.7212 PRESSAVG: 3021000 33.0176 19.9742 -9.35892 19.9743 9.36576 -6.64568 -9.35894 -6.64568 -16.1905 GPRESSAVG: 3021000 32.8608 19.9671 -9.11804 20.3426 9.28031 -6.7416 -9.02404 -6.78127 -15.8116 TIMING: 3021000 CPU: 7956.23, 0.00264303/step Wall: 7956.23, 0.00264303/step, 5.12381 hours remaining, 211.902344 MB of memory in use. ENERGY: 3021000 681.6835 1876.3200 1866.7932 117.1824 -212827.7987 18048.9807 0.0000 0.0000 34663.3881 -155573.4508 300.0836 -190236.8389 -155474.6398 299.4320 -152.3923 -120.4897 561803.6940 8.7310 8.7765 PRESSURE: 3022000 56.1551 -104.306 -133.703 -104.307 320.71 57.0701 -133.703 57.071 454.119 GPRESSURE: 3022000 94.1999 -96.1417 -142.559 -62.5691 345.821 39.7212 -174.849 145.481 491.46 PRESSAVG: 3022000 17.7507 22.822 5.21065 22.822 6.17765 9.94759 5.21063 9.94763 4.94533 GPRESSAVG: 3022000 18.0389 22.4715 4.83972 23.1376 6.44267 9.91058 5.05085 10.1801 4.53798 TIMING: 3022000 CPU: 7958.83, 0.00260421/step Wall: 7958.83, 0.00260421/step, 5.04782 hours remaining, 212.105469 MB of memory in use. ENERGY: 3022000 634.1046 1898.3954 1827.2205 113.5069 -212879.6154 18660.7320 0.0000 0.0000 34519.0583 -155226.5976 298.8341 -189745.6559 -155134.8186 300.0218 276.9947 310.4936 561613.2704 9.6246 9.6732 PRESSURE: 3023000 -166.337 166.548 -222.716 166.548 19.265 -175.317 -222.716 -175.318 -117.793 GPRESSURE: 3023000 -101.591 141.319 -220.324 189.459 54.2104 -206.155 -260.751 -104.174 -123.717 PRESSAVG: 3023000 28.0878 3.33888 -27.2167 3.33886 13.2152 -3.30491 -27.2167 -3.30493 -37.9441 GPRESSAVG: 3023000 28.0876 3.46706 -27.0453 3.14733 12.8073 -3.51302 -26.8323 -3.32104 -37.6216 TIMING: 3023000 CPU: 7961.44, 0.00260368/step Wall: 7961.44, 0.00260368/step, 5.04607 hours remaining, 212.105469 MB of memory in use. ENERGY: 3023000 647.1316 1870.2560 1853.2968 113.6986 -212664.0028 18051.6386 0.0000 0.0000 34816.7555 -155311.2257 301.4113 -190127.9813 -155214.2992 300.1066 -88.2885 -57.0325 563037.0932 1.1196 1.0911 PRESSURE: 3024000 202.302 -43.6563 116.864 -43.6572 -375.905 40.2532 116.863 40.2529 80.1912 GPRESSURE: 3024000 272.037 -2.26753 87.5321 -153.521 -363.841 11.2931 116.079 85.2249 95.1423 PRESSAVG: 3024000 3.67103 -14.8503 4.55446 -14.8504 -9.72415 -28.7021 4.55449 -28.7021 1.24385 GPRESSAVG: 3024000 3.74155 -14.5264 4.81349 -15.4641 -9.54362 -28.7525 4.41921 -28.5508 1.02354 TIMING: 3024000 CPU: 7964.04, 0.00260138/step Wall: 7964.04, 0.00260138/step, 5.0409 hours remaining, 212.105469 MB of memory in use. ENERGY: 3024000 668.5355 1896.3607 1854.5680 99.2485 -212518.2613 18072.2242 0.0000 0.0000 34385.0324 -155542.2920 297.6739 -189927.3244 -155453.0330 300.3204 -31.1371 1.1129 563375.6780 -1.6031 -1.5928 LDB: ============= START OF LOAD BALANCING ============== 7968.18 LDB: ============== END OF LOAD BALANCING =============== 7968.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7968.19 LDB: ============= START OF LOAD BALANCING ============== 7968.45 LDB: Largest compute 5796 load 0.026089 is 21.7% of average load 0.120253 LDB: Average compute 0.001355 is 1.1% of average load 0.120253 LDB: TIME 7968.45 LOAD: AVG 0.120253 MAX 0.16663 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 7968.45 LOAD: AVG 0.120253 MAX 0.16663 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: TIME 7968.45 LOAD: AVG 0.120253 MAX 0.16663 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: ============== END OF LOAD BALANCING =============== 7968.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7968.46 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3025000 WRITING COORDINATES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3025000 -256.388 44.389 58.9954 44.3882 26.567 4.13531 58.9956 4.13581 1.0627 GPRESSURE: 3025000 -232.785 16.9391 57.8302 43.917 30.2508 42.4844 36.9723 -63.5289 70.3387 PRESSAVG: 3025000 7.44116 -2.45893 -4.80013 -2.45895 -26.3162 -29.3457 -4.80014 -29.3457 22.7985 GPRESSAVG: 3025000 7.26492 -2.73241 -5.13803 -2.29653 -26.3764 -29.0376 -4.4721 -29.3783 22.8802 TIMING: 3025000 CPU: 7967.05, 0.00301458/step Wall: 7967.05, 0.00301458/step, 5.84076 hours remaining, 211.980469 MB of memory in use. ENERGY: 3025000 640.5043 1853.0639 1881.9533 108.2875 -212745.1930 18202.9927 0.0000 0.0000 34626.0835 -155432.3079 299.7607 -190058.3914 -155338.9952 299.5671 -76.2527 -44.0650 564336.9244 1.3078 1.2563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3025000 PRESSURE: 3026000 72.5019 -144.658 -103.417 -144.658 -61.3943 -78.8727 -103.418 -78.873 -32.7507 GPRESSURE: 3026000 92.8725 -157.51 -166.073 -104.819 -43.0633 -49.4576 -105.381 -114.987 19.8926 PRESSAVG: 3026000 -14.2299 27.3713 3.42442 27.3713 32.7118 -2.31739 3.42445 -2.31737 -16.4844 GPRESSAVG: 3026000 -14.0095 27.3672 3.60098 27.6496 32.4634 -2.1406 2.80833 -2.55312 -16.3174 TIMING: 3026000 CPU: 7969.67, 0.00261387/step Wall: 7969.67, 0.00261387/step, 5.06364 hours remaining, 211.980469 MB of memory in use. ENERGY: 3026000 628.3549 1835.0091 1861.5989 109.5946 -212703.0686 17946.1315 0.0000 0.0000 34588.8715 -155733.5080 299.4385 -190322.3795 -155640.4491 299.5826 -7.2144 23.2340 560511.1065 0.6659 0.7121 PRESSURE: 3027000 32.8434 -78.6039 -94.7391 -78.604 -203.177 17.6893 -94.7386 17.6903 4.80145 GPRESSURE: 3027000 46.8822 -88.9983 -177.39 -66.9728 -106.463 19.3292 -19.8298 95.9743 -20.1222 PRESSAVG: 3027000 10.9133 -8.58657 7.33294 -8.58655 9.40303 -10.0829 7.33292 -10.0829 -9.06266 GPRESSAVG: 3027000 10.7196 -8.36518 7.47945 -9.07463 9.78119 -9.88666 7.76503 -10.1713 -9.20134 TIMING: 3027000 CPU: 7972.27, 0.00260492/step Wall: 7972.27, 0.00260492/step, 5.04559 hours remaining, 211.980469 MB of memory in use. ENERGY: 3027000 644.2283 1838.8739 1853.4406 115.8465 -212762.8281 17979.5369 0.0000 0.0000 34548.3098 -155782.5921 299.0874 -190330.9019 -155687.2409 299.5442 -55.1774 -26.5675 561477.9771 3.7512 3.7665 PRESSURE: 3028000 -112.562 -58.2646 -35.7391 -58.2642 -174.522 53.9308 -35.7391 53.9304 70.4286 GPRESSURE: 3028000 -52.1231 36.2592 -108.246 -120.28 -94.915 -55.4142 -50.4592 126.729 23.0365 PRESSAVG: 3028000 2.58095 -14.6033 -9.15707 -14.6033 18.2706 -3.22214 -9.15709 -3.22212 -23.4334 GPRESSAVG: 3028000 3.02162 -14.6509 -9.59062 -14.5056 17.9594 -3.43261 -9.04559 -3.15925 -23.5459 TIMING: 3028000 CPU: 7974.88, 0.00260272/step Wall: 7974.88, 0.00260272/step, 5.0406 hours remaining, 211.980469 MB of memory in use. ENERGY: 3028000 640.8307 1861.4111 1853.1418 108.1694 -213145.8150 18163.0651 0.0000 0.0000 34589.7165 -155929.4804 299.4458 -190519.1969 -155834.0220 298.8387 -72.2185 -41.3339 564114.1522 -0.8606 -0.8550 LDB: ============= START OF LOAD BALANCING ============== 7979.02 LDB: ============== END OF LOAD BALANCING =============== 7979.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7979.02 LDB: ============= START OF LOAD BALANCING ============== 7979.28 LDB: Largest compute 5797 load 0.024779 is 20.6% of average load 0.120278 LDB: Average compute 0.001359 is 1.1% of average load 0.120278 LDB: TIME 7979.28 LOAD: AVG 0.120278 MAX 0.167128 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 7979.28 LOAD: AVG 0.120278 MAX 0.167128 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 7979.28 LOAD: AVG 0.120278 MAX 0.167128 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: ============== END OF LOAD BALANCING =============== 7979.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7979.29 PRESSURE: 3029000 -21.2266 33.9322 134.664 33.9314 -185.021 123.949 134.664 123.948 111.631 GPRESSURE: 3029000 37.8817 101.167 135.853 16.9623 -199.543 140.083 178.578 117.218 178.929 PRESSAVG: 3029000 3.83774 14.274 -3.0027 14.274 -14.9627 -29.2676 -3.00266 -29.2677 -2.23054 GPRESSAVG: 3029000 3.73438 14.0212 -3.02962 14.8487 -15.0907 -29.35 -2.82121 -29.2331 -1.94816 TIMING: 3029000 CPU: 7977.48, 0.00260681/step Wall: 7977.48, 0.00260681/step, 5.04779 hours remaining, 211.527344 MB of memory in use. ENERGY: 3029000 675.4101 1854.8752 1842.2758 111.8289 -213053.5630 18151.8411 0.0000 0.0000 34869.5291 -155547.8027 301.8682 -190417.3318 -155450.0106 299.3721 -31.5387 5.7560 561370.0784 -4.4518 -4.4348 PRESSURE: 3030000 197.371 23.6919 -88.7132 23.6912 -3.88971 18.1382 -88.715 18.1379 115.289 GPRESSURE: 3030000 179.823 -56.9567 -131.756 53.1698 50.1594 0.977045 -22.5316 76.884 157.023 PRESSAVG: 3030000 -15.0386 6.07194 2.84632 6.07191 14.2883 -0.0790965 2.84631 -0.0790781 -7.31253 GPRESSAVG: 3030000 -14.8994 5.76524 2.60489 6.02975 14.5243 0.166614 2.41849 -0.213892 -7.45037 TIMING: 3030000 CPU: 7980.08, 0.00260202/step Wall: 7980.08, 0.00260202/step, 5.0378 hours remaining, 211.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030000 636.7914 1879.9834 1843.7350 102.9198 -212943.8255 18373.1264 0.0000 0.0000 34710.9389 -155396.3305 300.4953 -190107.2694 -155298.4577 299.8943 102.9234 129.0021 563588.5598 -2.6876 -2.6085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3030000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3030000 WRITING COORDINATES TO RESTART FILE AT STEP 3030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3031000 -44.0572 6.52482 50.45 6.52472 -42.7342 -243.359 50.45 -243.36 -112.496 GPRESSURE: 3031000 -33.4296 -49.2299 63.721 46.4019 -9.06765 -208.087 22.1398 -276.358 -61.3194 PRESSAVG: 3031000 -10.5017 -3.23237 12.0025 -3.23236 10.857 36.9221 12.0025 36.9222 2.91211 GPRESSAVG: 3031000 -10.7343 -2.6822 12.8952 -3.86943 11.1576 36.5284 11.5628 37.0762 2.74121 TIMING: 3031000 CPU: 7982.74, 0.00265279/step Wall: 7982.74, 0.00265279/step, 5.13536 hours remaining, 211.597656 MB of memory in use. ENERGY: 3031000 655.2030 1865.8601 1842.7296 89.7770 -212782.3315 18223.4031 0.0000 0.0000 34643.3227 -155462.0360 299.9099 -190105.3587 -155364.3556 300.1449 -66.4292 -34.6055 562869.9183 1.0891 1.0548 PRESSURE: 3032000 -182.659 -41.5802 -24.8904 -41.5803 90.1123 -17.1534 -24.8903 -17.1529 -72.5933 GPRESSURE: 3032000 -132.35 24.8331 -49.3278 25.5534 103.99 8.38513 -93.7921 27.5003 -31.4365 PRESSAVG: 3032000 32.5576 5.24829 -6.80694 5.24831 -25.1233 9.9555 -6.80701 9.95555 -16.9885 GPRESSAVG: 3032000 32.6834 5.41111 -7.73517 5.64274 -25.4987 10.4345 -6.38892 9.90744 -16.626 TIMING: 3032000 CPU: 7985.33, 0.00259581/step Wall: 7985.33, 0.00259581/step, 5.02433 hours remaining, 211.597656 MB of memory in use. ENERGY: 3032000 640.3739 1885.9968 1836.7736 116.0937 -212727.8222 18139.8554 0.0000 0.0000 34498.3709 -155610.3580 298.6550 -190108.7289 -155520.1550 299.8968 -55.0467 -19.9324 564622.8226 -3.1847 -3.1471 LDB: ============= START OF LOAD BALANCING ============== 7989.48 LDB: ============== END OF LOAD BALANCING =============== 7989.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7989.48 LDB: ============= START OF LOAD BALANCING ============== 7989.74 LDB: Largest compute 5796 load 0.025253 is 21.0% of average load 0.120263 LDB: Average compute 0.001354 is 1.1% of average load 0.120263 LDB: TIME 7989.75 LOAD: AVG 0.120263 MAX 0.167773 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 7989.75 LOAD: AVG 0.120263 MAX 0.167773 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 7989.75 LOAD: AVG 0.120263 MAX 0.167773 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 7989.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7989.75 PRESSURE: 3033000 0.00976482 -162.937 40.123 -162.938 5.77494 9.79935 40.1224 9.79886 86.9983 GPRESSURE: 3033000 40.4123 -141.811 35.3481 -229.071 89.1789 -30.2597 31.0856 -0.468672 66.8684 PRESSAVG: 3033000 25.0583 13.3698 20.4518 13.3699 -38.1671 2.82454 20.4518 2.82449 21.5775 GPRESSAVG: 3033000 25.1351 13.4781 20.613 13.0183 -37.9103 2.75842 19.9773 2.5594 21.2691 TIMING: 3033000 CPU: 7987.95, 0.0026197/step Wall: 7987.95, 0.0026197/step, 5.06985 hours remaining, 210.558594 MB of memory in use. ENERGY: 3033000 638.5199 1883.1882 1837.9385 110.1879 -213215.5295 18210.9484 0.0000 0.0000 34321.5925 -156213.1541 297.1247 -190534.7466 -156119.3976 298.5028 30.9277 65.4865 561587.5563 2.8229 2.8313 PRESSURE: 3034000 33.9168 185.677 32.8357 185.676 152.389 153.783 32.8372 153.784 62.6019 GPRESSURE: 3034000 50.9159 151.572 73.1229 211.541 245.971 115.559 62.4655 222.606 57.9672 PRESSAVG: 3034000 -7.54266 20.3244 20.6066 20.3244 -23.4138 40.2575 20.6066 40.2575 7.95987 GPRESSAVG: 3034000 -7.78152 19.8386 20.8381 20.9199 -23.4753 40.2832 21.0319 40.2093 8.07413 TIMING: 3034000 CPU: 7990.55, 0.00260183/step Wall: 7990.55, 0.00260183/step, 5.03454 hours remaining, 210.558594 MB of memory in use. ENERGY: 3034000 648.8545 1917.9356 1854.6333 105.8487 -213586.7013 18514.6153 0.0000 0.0000 34700.8884 -155843.9255 300.4083 -190544.8139 -155754.5188 298.3033 82.9692 118.2849 561171.2373 -7.6655 -7.7276 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3035000 WRITING COORDINATES TO RESTART FILE AT STEP 3035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3035000 -207.171 16.2067 -118.689 16.2071 -185.291 -10.3377 -118.688 -10.3373 -106.734 GPRESSURE: 3035000 -223.745 -56.3328 -197.72 20.4804 -128.442 4.39046 34.0341 46.1992 -41.5497 PRESSAVG: 3035000 -18.0997 -6.00189 -21.6172 -6.0019 -10.8188 9.53116 -21.6172 9.53117 20.5656 GPRESSAVG: 3035000 -18.0665 -6.1797 -22.1994 -5.99125 -10.7816 9.65668 -21.3189 9.75794 20.8514 TIMING: 3035000 CPU: 7993.18, 0.00262189/step Wall: 7993.18, 0.00262189/step, 5.07263 hours remaining, 210.558594 MB of memory in use. ENERGY: 3035000 661.4493 1953.2055 1810.8081 117.2126 -212971.8656 18122.5084 0.0000 0.0000 34490.6284 -155816.0534 298.5880 -190306.6818 -155720.8016 298.5925 -166.3987 -131.2455 562342.1027 -2.7843 -2.6655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3035000 PRESSURE: 3036000 379.339 135.437 -18.8888 135.438 -15.1856 57.1367 -18.8892 57.1367 27.4246 GPRESSURE: 3036000 422.879 200.836 32.897 68.5033 -19.1994 79.6892 -49.876 22.2711 79.3113 PRESSAVG: 3036000 23.6443 -23.6744 -4.00424 -23.6744 -30.2804 27.2711 -4.00426 27.271 6.29048 GPRESSAVG: 3036000 23.6457 -23.3722 -3.53871 -24.1267 -30.2964 26.9714 -4.47462 27.6411 6.16138 TIMING: 3036000 CPU: 7995.78, 0.00260325/step Wall: 7995.78, 0.00260325/step, 5.03583 hours remaining, 210.558594 MB of memory in use. ENERGY: 3036000 632.7141 1889.1309 1836.5470 120.1874 -213516.4149 18609.6127 0.0000 0.0000 34830.5408 -155597.6819 301.5307 -190428.2228 -155497.8451 299.5430 130.5259 160.9970 562749.9127 -0.1152 -0.1631 LDB: ============= START OF LOAD BALANCING ============== 7999.92 LDB: ============== END OF LOAD BALANCING =============== 7999.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7999.92 LDB: ============= START OF LOAD BALANCING ============== 8000.18 LDB: Largest compute 5796 load 0.024460 is 20.3% of average load 0.120342 LDB: Average compute 0.001348 is 1.1% of average load 0.120342 LDB: TIME 8000.19 LOAD: AVG 0.120342 MAX 0.168376 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 8000.19 LOAD: AVG 0.120342 MAX 0.168376 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 8000.19 LOAD: AVG 0.120342 MAX 0.168376 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 8000.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8000.2 PRESSURE: 3037000 81.4605 71.2587 123.616 71.2577 -90.5201 -26.5675 123.615 -26.5663 11.5925 GPRESSURE: 3037000 146.473 129.958 177.574 15.8552 -65.0399 10.9729 11.3273 26.9797 21.8913 PRESSAVG: 3037000 -12.6949 25.8028 47.17 25.8028 9.98261 4.78148 47.17 4.78149 -14.6817 GPRESSAVG: 3037000 -12.8374 25.7602 47.4684 26.0257 10.1692 4.75283 47.3918 4.39618 -14.7066 TIMING: 3037000 CPU: 7998.39, 0.00261261/step Wall: 7998.39, 0.00261261/step, 5.05322 hours remaining, 213.125000 MB of memory in use. ENERGY: 3037000 660.6981 1894.2063 1867.2939 109.7955 -212851.6959 18146.2340 0.0000 0.0000 34452.0880 -155721.3801 298.2544 -190173.4682 -155629.3895 299.1094 0.8443 34.4415 561241.3840 -5.7980 -5.7916 PRESSURE: 3038000 -76.0434 26.0884 7.67254 26.0877 -33.4038 49.7394 7.67153 49.7393 -336.18 GPRESSURE: 3038000 -6.13278 6.24875 -50.5031 118.575 -8.70924 90.6059 24.7039 -26.816 -328.783 PRESSAVG: 3038000 38.5517 1.38319 17.3538 1.38317 -14.9184 5.16738 17.3538 5.16739 0.35114 GPRESSAVG: 3038000 38.6976 1.11757 16.7588 1.53112 -15.0602 5.38899 17.7041 4.97151 0.439302 TIMING: 3038000 CPU: 8001, 0.00260488/step Wall: 8001, 0.00260488/step, 5.03756 hours remaining, 213.328125 MB of memory in use. ENERGY: 3038000 625.0793 1922.4572 1857.0041 98.6886 -212953.5961 18184.6674 0.0000 0.0000 34633.1807 -155632.5187 299.8221 -190265.6994 -155540.2392 299.8121 -148.5423 -114.5418 562824.7212 7.9948 8.0256 PRESSURE: 3039000 -33.2904 80.7305 -82.4153 80.7303 133.886 28.0916 -82.4159 28.0903 274.789 GPRESSURE: 3039000 -4.53475 128.986 -67.1502 48.6125 213.082 30.3065 -99.8145 10.17 259.038 PRESSAVG: 3039000 -4.09821 -0.388606 6.91972 -0.38858 30.3114 20.0719 6.91971 20.0719 -27.6305 GPRESSAVG: 3039000 -4.17321 0.0379091 7.36721 -0.563213 30.4232 20.2686 6.70837 20.3107 -27.6885 TIMING: 3039000 CPU: 8003.6, 0.00260642/step Wall: 8003.6, 0.00260642/step, 5.0398 hours remaining, 213.328125 MB of memory in use. ENERGY: 3039000 659.0275 1889.7415 1844.5887 107.1239 -213128.2550 18353.9775 0.0000 0.0000 34828.9949 -155444.8009 301.5173 -190273.7958 -155346.3462 299.8116 125.1281 155.8617 561192.0783 -0.4724 -0.4795 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3040000 WRITING COORDINATES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3040000 -250.737 -153.401 -22.8988 -153.4 -64.7599 45.046 -22.8992 45.0457 33.6804 GPRESSURE: 3040000 -185.391 -106.255 -94.1506 -95.6187 -43.8773 95.0095 17.4351 3.40179 41.2813 PRESSAVG: 3040000 4.96425 4.26738 -10.9584 4.26738 10.1642 -14.1958 -10.9585 -14.1959 -10.4183 GPRESSAVG: 3040000 5.00185 4.38786 -11.1894 4.35808 10.1638 -14.3894 -10.9436 -14.2822 -10.3477 TIMING: 3040000 CPU: 8006.26, 0.00266035/step Wall: 8006.26, 0.00266035/step, 5.14334 hours remaining, 213.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040000 634.6987 1915.4220 1809.8222 101.1319 -212449.2580 17981.9710 0.0000 0.0000 34699.4408 -155306.7713 300.3957 -190006.2121 -155212.8186 300.1438 -93.9389 -62.6624 562998.3457 1.5701 1.6060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3040000 LDB: ============= START OF LOAD BALANCING ============== 8010.41 LDB: ============== END OF LOAD BALANCING =============== 8010.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8010.41 LDB: ============= START OF LOAD BALANCING ============== 8010.67 LDB: Largest compute 5796 load 0.026546 is 22.1% of average load 0.120353 LDB: Average compute 0.001354 is 1.1% of average load 0.120353 LDB: TIME 8010.68 LOAD: AVG 0.120353 MAX 0.167038 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 8010.68 LOAD: AVG 0.120353 MAX 0.167038 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 8010.68 LOAD: AVG 0.120353 MAX 0.167038 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: ============== END OF LOAD BALANCING =============== 8010.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8010.68 PRESSURE: 3041000 -32.8159 164.775 -167.964 164.775 -39.7856 -40.0869 -167.964 -40.0863 -98.4545 GPRESSURE: 3041000 20.519 240.677 -153.862 133.152 -8.91127 -118.792 -146.551 -25.9872 -86.5848 PRESSAVG: 3041000 9.24536 -9.92232 32.507 -9.92238 2.44709 -2.1068 32.507 -2.10676 -20.7171 GPRESSAVG: 3041000 9.00402 -9.84887 32.496 -10.1938 2.77221 -2.41522 32.5585 -2.34503 -20.6936 TIMING: 3041000 CPU: 8008.88, 0.00262035/step Wall: 8008.88, 0.00262035/step, 5.06528 hours remaining, 209.535156 MB of memory in use. ENERGY: 3041000 674.5482 1928.3072 1861.9443 101.9561 -212816.8881 18117.2506 0.0000 0.0000 34621.8747 -155511.0069 299.7242 -190132.8816 -155420.5768 300.2884 -57.0186 -24.9924 562154.8370 -3.0082 -2.9725 PRESSURE: 3042000 -220.757 -57.1058 2.08239 -57.1065 -136.595 39.3133 2.08338 39.3134 -226.639 GPRESSURE: 3042000 -180.834 -66.8362 -9.40952 -122.987 -92.7222 86.1141 20.8864 -65.995 -220.642 PRESSAVG: 3042000 -9.91025 28.4746 0.345097 28.4746 1.27667 -8.71233 0.34513 -8.71233 23.698 GPRESSAVG: 3042000 -9.70313 28.2718 0.361522 28.5397 1.35094 -8.65795 0.409652 -8.98739 23.7186 TIMING: 3042000 CPU: 8011.48, 0.00260072/step Wall: 8011.48, 0.00260072/step, 5.02662 hours remaining, 209.734375 MB of memory in use. ENERGY: 3042000 638.1533 1898.6299 1845.9337 112.2898 -212789.0452 17948.0988 0.0000 0.0000 34741.8382 -155604.1016 300.7628 -190345.9397 -155507.6466 299.7630 -194.6636 -164.7329 562166.7619 5.0215 5.1221 PRESSURE: 3043000 201.605 -28.7197 -165.549 -28.7199 31.8674 -41.7211 -165.55 -41.7213 145.838 GPRESSURE: 3043000 156.05 -8.02938 -151.288 -59.4261 102.078 -67.2874 -103.631 36.7711 224.269 PRESSAVG: 3043000 2.25577 -9.98941 15.8056 -9.9894 -17.08 -20.0051 15.8056 -20.005 16.5189 GPRESSAVG: 3043000 2.45132 -9.92906 16.1634 -10.2521 -17.0477 -20.0557 15.3146 -19.6758 16.6911 TIMING: 3043000 CPU: 8014.09, 0.00260293/step Wall: 8014.09, 0.00260293/step, 5.03015 hours remaining, 209.734375 MB of memory in use. ENERGY: 3043000 618.2967 1875.4788 1861.8852 106.4241 -213038.3809 18298.0230 0.0000 0.0000 34760.7054 -155517.5678 300.9261 -190278.2731 -155428.1436 299.8495 126.4370 160.7988 561081.3543 0.5649 0.6982 PRESSURE: 3044000 157.091 43.5578 21.0564 43.5564 -207.74 -131.457 21.0561 -131.457 -95.9275 GPRESSURE: 3044000 190.905 28.1155 -34.6152 -10.1072 -180.52 -64.1724 124.819 -92.2863 -57.276 PRESSAVG: 3044000 -14.4277 -4.37633 5.17485 -4.37634 34.9531 -41.1239 5.17486 -41.1238 -7.59372 GPRESSAVG: 3044000 -14.2894 -5.0725 4.73979 -3.57346 34.812 -41.0797 5.83204 -41.0307 -7.71645 TIMING: 3044000 CPU: 8016.69, 0.00260382/step Wall: 8016.69, 0.00260382/step, 5.03115 hours remaining, 209.734375 MB of memory in use. ENERGY: 3044000 666.9941 1851.0332 1823.3584 119.0968 -212494.3237 18056.8908 0.0000 0.0000 34520.0991 -155456.8513 298.8432 -189976.9504 -155366.7621 300.2113 -48.8587 -15.6304 562867.9985 4.3105 4.2687 LDB: ============= START OF LOAD BALANCING ============== 8020.83 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8020.83 LDB: =============== DONE WITH MIGRATION ================ 8020.84 LDB: ============= START OF LOAD BALANCING ============== 8021.1 LDB: Largest compute 5796 load 0.025786 is 21.4% of average load 0.120256 LDB: Average compute 0.001353 is 1.1% of average load 0.120256 LDB: TIME 8021.1 LOAD: AVG 0.120256 MAX 0.166146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 8021.1 LOAD: AVG 0.120256 MAX 0.166146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 8021.1 LOAD: AVG 0.120256 MAX 0.166146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 8021.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8021.11 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3045000 WRITING COORDINATES TO RESTART FILE AT STEP 3045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3045000 -15.1281 -74.985 117.729 -74.9853 118.269 -167.893 117.73 -167.893 -144.051 GPRESSURE: 3045000 21.0562 -37.4515 90.6659 -71.7819 155.736 -124.849 1.94678 -172.276 -110.799 PRESSAVG: 3045000 33.7776 -11.9832 -24.4027 -11.9833 -38.1524 -24.0429 -24.4027 -24.043 17.4453 GPRESSAVG: 3045000 33.7878 -11.7055 -24.2771 -12.1115 -38.0304 -23.7989 -24.5258 -24.5023 17.3981 TIMING: 3045000 CPU: 8019.34, 0.0026451/step Wall: 8019.34, 0.0026451/step, 5.11019 hours remaining, 213.136719 MB of memory in use. ENERGY: 3045000 662.9295 1898.7030 1845.1165 106.2882 -212931.6595 18203.1159 0.0000 0.0000 34692.7424 -155522.7639 300.3377 -190215.5063 -155430.7125 299.8286 -13.6369 21.9980 562407.3300 4.3569 4.3851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3045000 PRESSURE: 3046000 -45.9286 40.5506 -26.4028 40.5505 -213.208 7.52075 -26.4033 7.52126 -23.4617 GPRESSURE: 3046000 -67.6761 17.3979 55.5689 -1.13721 -154.557 -23.1021 -50.4549 -28.3257 35.4542 PRESSAVG: 3046000 -2.92901 -10.6251 -9.42047 -10.6251 9.59516 15.5573 -9.42046 15.5573 -15.0483 GPRESSAVG: 3046000 -3.13776 -10.7127 -9.41662 -11.1561 9.72331 15.5201 -9.34786 15.4612 -14.8405 TIMING: 3046000 CPU: 8021.94, 0.00260564/step Wall: 8021.94, 0.00260564/step, 5.03324 hours remaining, 213.136719 MB of memory in use. ENERGY: 3046000 661.4074 1913.6995 1858.0573 111.1564 -212908.1610 18096.2095 0.0000 0.0000 34505.5287 -155762.1022 298.7170 -190267.6309 -155680.9304 299.0552 -94.1993 -62.2598 561728.4859 -2.7940 -2.7517 PRESSURE: 3047000 88.3896 -196.357 -110.204 -196.356 -101.545 51.2155 -110.204 51.2146 80.7454 GPRESSURE: 3047000 173.557 -207.364 -204.606 -140.123 -62.185 145.4 -22.819 68.5551 42.7683 PRESSAVG: 3047000 28.5095 -21.3284 -20.5526 -21.3284 4.86545 -2.07537 -20.5526 -2.07531 -32.6561 GPRESSAVG: 3047000 28.5915 -20.7729 -20.3817 -21.0054 4.81209 -1.99678 -20.8222 -2.12277 -32.6779 TIMING: 3047000 CPU: 8024.54, 0.0026016/step Wall: 8024.54, 0.0026016/step, 5.02471 hours remaining, 213.136719 MB of memory in use. ENERGY: 3047000 607.8256 1861.3134 1854.5695 110.7361 -213155.6246 18198.4513 0.0000 0.0000 34630.4552 -155892.2734 299.7985 -190522.7287 -155801.5548 299.2168 22.5299 51.3801 562809.7478 0.2396 0.2419 PRESSURE: 3048000 10.9297 -187.219 101.267 -187.22 452.156 96.5868 101.267 96.5862 214.887 GPRESSURE: 3048000 41.1931 -169.12 93.0514 -186.663 498.515 -16.3294 78.3901 22.5041 217.711 PRESSAVG: 3048000 26.3744 -14.5485 13.541 -14.5485 -6.05543 -6.62896 13.5409 -6.62898 -25.0182 GPRESSAVG: 3048000 26.2661 -14.6953 13.2418 -15.0746 -6.19211 -6.63291 13.7554 -6.95611 -24.9248 TIMING: 3048000 CPU: 8027.15, 0.00260207/step Wall: 8027.15, 0.00260207/step, 5.02488 hours remaining, 213.136719 MB of memory in use. ENERGY: 3048000 656.2797 1911.9753 1839.2157 103.3768 -213386.4901 18413.3601 0.0000 0.0000 34600.3839 -155861.8986 299.5382 -190462.2825 -155762.8333 298.6762 225.9909 252.4729 560682.2508 -1.5664 -1.6170 LDB: ============= START OF LOAD BALANCING ============== 8031.29 LDB: ============== END OF LOAD BALANCING =============== 8031.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8031.29 LDB: ============= START OF LOAD BALANCING ============== 8031.55 LDB: Largest compute 5797 load 0.024462 is 20.3% of average load 0.120298 LDB: Average compute 0.001354 is 1.1% of average load 0.120298 LDB: TIME 8031.55 LOAD: AVG 0.120298 MAX 0.165295 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 8031.55 LOAD: AVG 0.120298 MAX 0.165295 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: TIME 8031.55 LOAD: AVG 0.120298 MAX 0.165295 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8031.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8031.56 PRESSURE: 3049000 -8.8303 -57.5616 55.8238 -57.5621 -65.8809 -156.915 55.8242 -156.917 11.9284 GPRESSURE: 3049000 -21.2728 -116.948 56.3503 -16.8117 -38.5914 -130.952 45.0821 -167.969 94.3439 PRESSAVG: 3049000 38.6832 -54.2279 20.7163 -54.2279 -6.26781 -1.67064 20.7164 -1.67064 -7.27885 GPRESSAVG: 3049000 38.6782 -54.3695 20.8444 -53.3712 -6.18146 -1.85403 20.8574 -1.40844 -7.5786 TIMING: 3049000 CPU: 8029.75, 0.00260348/step Wall: 8029.75, 0.00260348/step, 5.02688 hours remaining, 212.101562 MB of memory in use. ENERGY: 3049000 644.1668 1856.6523 1868.8661 108.7592 -213170.3366 18177.4652 0.0000 0.0000 34474.9501 -156039.4770 298.4523 -190514.4270 -155937.8773 298.3998 -20.9276 11.4933 563450.2614 8.3788 8.3061 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3050000 WRITING COORDINATES TO RESTART FILE AT STEP 3050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3050000 -305.818 -110.507 81.2656 -110.507 -286.936 -68.0734 81.2647 -68.0736 -434.338 GPRESSURE: 3050000 -240.459 8.30551 113.799 -111.384 -271.567 -66.0566 33.3416 -56.9729 -418.501 PRESSAVG: 3050000 20.4182 -28.4245 -34.0513 -28.4245 3.82453 15.5612 -34.0514 15.5612 -22.217 GPRESSAVG: 3050000 20.417 -28.3508 -33.8687 -28.7059 3.66066 15.7684 -34.1553 15.239 -22.0394 TIMING: 3050000 CPU: 8032.35, 0.0025998/step Wall: 8032.35, 0.0025998/step, 5.01905 hours remaining, 212.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3050000 653.3052 1912.4501 1884.2758 104.8326 -212390.1835 17726.8490 0.0000 0.0000 34311.2056 -155797.2653 297.0347 -190108.4708 -155698.9036 298.5853 -342.3640 -310.1757 561331.8038 0.6752 0.6794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3050000 WRITING VELOCITIES TO RESTART FILE AT STEP 3050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3051000 11.0872 -47.7587 -59.5137 -47.7589 267.255 126.771 -59.5133 126.772 269.661 GPRESSURE: 3051000 99.5898 5.0361 -83.7653 -115.083 262.294 -12.5255 -55.447 182.247 259.979 PRESSAVG: 3051000 27.4427 -30.4527 -4.59088 -30.4527 -8.33586 -5.37447 -4.59087 -5.37453 -21.2379 GPRESSAVG: 3051000 27.4849 -30.2943 -4.72185 -30.3405 -8.05101 -5.43927 -5.08855 -4.66373 -21.2985 TIMING: 3051000 CPU: 8034.95, 0.0026017/step Wall: 8034.95, 0.0026017/step, 5.02201 hours remaining, 212.304688 MB of memory in use. ENERGY: 3051000 643.8044 1903.1580 1864.5479 114.3636 -213349.3788 18532.1251 0.0000 0.0000 34456.2333 -155835.1463 298.2903 -190291.3797 -155744.4292 298.7674 182.6679 207.2873 562349.2528 -0.7104 -0.6215 PRESSURE: 3052000 -36.8123 -1.82683 30.2473 -1.82659 39.5038 28.0508 30.2468 28.052 88.6488 GPRESSURE: 3052000 -46.6526 43.5993 27.4627 120.767 150.28 38.5931 60.5722 109.076 83.6263 PRESSAVG: 3052000 -21.7539 -4.12204 -1.81859 -4.12204 27.1223 -6.59634 -1.81857 -6.59631 2.71639 GPRESSAVG: 3052000 -21.9234 -3.7903 -1.62778 -3.87922 27.2152 -6.64104 -1.69524 -6.49479 2.62376 TIMING: 3052000 CPU: 8037.55, 0.00259507/step Wall: 8037.55, 0.00259507/step, 5.00849 hours remaining, 212.304688 MB of memory in use. ENERGY: 3052000 654.3379 1876.9067 1879.7502 105.9888 -213389.6041 18347.6837 0.0000 0.0000 34599.5660 -155925.3708 299.5311 -190524.9368 -155830.3861 298.9990 30.4468 62.4179 561604.5896 2.6949 2.6385 LDB: ============= START OF LOAD BALANCING ============== 8041.69 LDB: ============== END OF LOAD BALANCING =============== 8041.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8041.69 LDB: ============= START OF LOAD BALANCING ============== 8041.95 LDB: Largest compute 5797 load 0.023331 is 19.4% of average load 0.120270 LDB: Average compute 0.001352 is 1.1% of average load 0.120270 LDB: TIME 8041.95 LOAD: AVG 0.12027 MAX 0.164543 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 8041.95 LOAD: AVG 0.12027 MAX 0.164543 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 8041.95 LOAD: AVG 0.12027 MAX 0.164543 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 8041.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8041.96 PRESSURE: 3053000 -41.1375 53.5874 -245.681 53.5879 -188.823 25.035 -245.681 25.035 14.7549 GPRESSURE: 3053000 -69.7795 83.154 -233.253 82.8599 -126.965 42.7887 -186.397 29.7622 67.7203 PRESSAVG: 3053000 2.19796 15.7314 19.4356 15.7313 -4.66201 -0.0945316 19.4357 -0.0945048 14.7171 GPRESSAVG: 3053000 2.40693 15.1533 18.9425 15.6422 -4.79028 -0.127523 19.879 -0.0599578 14.7918 TIMING: 3053000 CPU: 8040.16, 0.00261076/step Wall: 8040.16, 0.00261076/step, 5.03803 hours remaining, 211.269531 MB of memory in use. ENERGY: 3053000 659.2401 1942.0062 1847.1023 115.4555 -212869.6482 18135.6316 0.0000 0.0000 34261.9701 -155908.2424 296.6085 -190170.2125 -155824.6174 298.9216 -71.7351 -43.0081 561629.0330 4.0843 4.1361 PRESSURE: 3054000 -485.024 -95.9244 37.101 -95.9233 -99.4749 59.9843 37.1002 59.9834 -18.6673 GPRESSURE: 3054000 -458.282 -38.2393 19.5081 -118.315 -54.3699 97.0161 2.35803 88.5512 16.4881 PRESSAVG: 3054000 1.78917 -10.6536 -13.1163 -10.6535 24.2313 -14.0451 -13.1163 -14.0451 -38.5087 GPRESSAVG: 3054000 2.11899 -10.0261 -13.0472 -10.7647 23.9516 -14.1677 -12.9401 -14.3981 -38.6245 TIMING: 3054000 CPU: 8042.76, 0.00260357/step Wall: 8042.76, 0.00260357/step, 5.02345 hours remaining, 211.472656 MB of memory in use. ENERGY: 3054000 629.2630 1865.8215 1815.0238 117.4563 -213085.1539 18036.9755 0.0000 0.0000 34662.6213 -155957.9925 300.0770 -190620.6138 -155855.0095 298.3855 -201.0555 -165.3880 563432.9969 -4.1627 -4.1846 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3055000 WRITING COORDINATES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3055000 -236.394 -288.608 54.7548 -288.608 63.6555 13.0197 54.7552 13.0185 -66.3419 GPRESSURE: 3055000 -235.357 -213.937 35.9013 -215.081 49.0923 3.47719 27.0483 35.884 26.5324 PRESSAVG: 3055000 -26.1596 -15.4628 1.23794 -15.4628 7.28902 25.3811 1.23797 25.3811 18.466 GPRESSAVG: 3055000 -26.1256 -15.012 1.17386 -15.7317 7.25121 25.4992 0.869121 25.4951 18.385 TIMING: 3055000 CPU: 8045.44, 0.00267495/step Wall: 8045.44, 0.00267495/step, 5.16042 hours remaining, 211.472656 MB of memory in use. ENERGY: 3055000 636.1274 1903.4717 1815.9116 110.6255 -212884.5486 18100.1037 0.0000 0.0000 34510.7108 -155807.5980 298.7619 -190318.3087 -155711.6375 298.6084 -79.6933 -53.2441 562882.4264 -0.1348 -0.1631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3055000 WRITING VELOCITIES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3056000 -149.141 27.6192 180.329 27.6181 -295.447 -31.2287 180.329 -31.2278 -34.2433 GPRESSURE: 3056000 -100.909 44.6282 146.266 34.081 -233.626 12.9205 230.887 -49.4403 -29.7361 PRESSAVG: 3056000 26.8929 -6.02882 -45.3937 -6.02878 -22.8135 13.5708 -45.3937 13.5707 -11.5143 GPRESSAVG: 3056000 26.5502 -6.43802 -45.6982 -5.7438 -22.6615 12.9595 -44.8628 13.6946 -11.3564 TIMING: 3056000 CPU: 8048.04, 0.00260118/step Wall: 8048.04, 0.00260118/step, 5.01739 hours remaining, 211.472656 MB of memory in use. ENERGY: 3056000 672.1046 1871.4392 1856.3715 124.2863 -212937.2561 18127.1960 0.0000 0.0000 34484.5717 -155801.2868 298.5356 -190285.8585 -155706.1579 299.0406 -159.6103 -121.4238 561770.5015 -2.4783 -2.4892 LDB: ============= START OF LOAD BALANCING ============== 8052.18 LDB: ============== END OF LOAD BALANCING =============== 8052.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8052.18 LDB: ============= START OF LOAD BALANCING ============== 8052.44 LDB: Largest compute 5797 load 0.024891 is 20.7% of average load 0.120295 LDB: Average compute 0.001347 is 1.1% of average load 0.120295 LDB: TIME 8052.45 LOAD: AVG 0.120295 MAX 0.166695 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 8052.45 LOAD: AVG 0.120295 MAX 0.166695 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 8052.45 LOAD: AVG 0.120295 MAX 0.166695 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8052.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8052.46 PRESSURE: 3057000 236.553 46.902 -133.626 46.9015 156.698 -166.639 -133.626 -166.638 -34.782 GPRESSURE: 3057000 267.312 28.1713 -174.987 65.9027 195.128 -173.521 -96.89 -130.834 -9.92292 PRESSAVG: 3057000 3.39862 2.27088 5.83988 2.27087 25.3785 9.84919 5.83989 9.84917 -38.4553 GPRESSAVG: 3057000 3.57646 2.12178 6.51323 2.35422 25.3249 10.2041 4.97579 9.35106 -38.6701 TIMING: 3057000 CPU: 8050.65, 0.0026159/step Wall: 8050.65, 0.0026159/step, 5.04505 hours remaining, 211.066406 MB of memory in use. ENERGY: 3057000 675.6673 1841.3047 1826.8806 101.6993 -213010.5193 18455.0745 0.0000 0.0000 34483.9178 -155625.9751 298.5299 -190109.8930 -155530.4772 299.4414 119.4897 150.8390 562491.1844 -3.2261 -3.2563 PRESSURE: 3058000 82.5867 120.654 81.3597 120.655 85.0774 -65.3281 81.3596 -65.3287 180.845 GPRESSURE: 3058000 117.683 168.723 23.2645 21.3259 172.104 -74.254 37.8091 12.4817 165.15 PRESSAVG: 3058000 -16.4406 27.2235 19.3433 27.2235 44.3705 -24.4668 19.3433 -24.4668 -25.1343 GPRESSAVG: 3058000 -16.4753 27.7438 18.7317 27.2286 44.361 -24.354 19.8928 -24.3711 -25.0044 TIMING: 3058000 CPU: 8053.25, 0.00259802/step Wall: 8053.25, 0.00259802/step, 5.00985 hours remaining, 211.265625 MB of memory in use. ENERGY: 3058000 597.0999 1917.9635 1854.1504 97.1100 -213397.3957 18373.6278 0.0000 0.0000 34433.3010 -156124.1430 298.0917 -190557.4440 -156037.5558 298.3887 116.1697 151.6459 560543.8239 0.9319 0.9604 PRESSURE: 3059000 -211.149 217.805 -112.572 217.805 -95.5705 70.9244 -112.574 70.924 -275.72 GPRESSURE: 3059000 -162.829 173.761 -162.93 167.007 -122.717 66.2703 -67.1436 103.32 -198.65 PRESSAVG: 3059000 -47.3877 -17.7451 -1.4855 -17.7451 5.07421 15.2316 -1.4855 15.2316 40.7155 GPRESSAVG: 3059000 -47.2647 -18.3033 -1.62644 -17.6818 5.11874 15.2051 -1.3805 15.4491 40.627 TIMING: 3059000 CPU: 8055.84, 0.0025943/step Wall: 8055.84, 0.0025943/step, 5.00195 hours remaining, 211.265625 MB of memory in use. ENERGY: 3059000 631.1339 1934.5725 1852.2527 98.7359 -213017.3956 17924.7706 0.0000 0.0000 34542.9055 -156033.0246 299.0406 -190575.9300 -155941.1572 298.0583 -194.1467 -161.3988 563846.0042 -0.5326 -0.5063 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3060000 WRITING COORDINATES TO RESTART FILE AT STEP 3060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3060000 -74.8608 96.653 141.582 96.6526 -246.239 -75.1703 141.583 -75.1702 34.4043 GPRESSURE: 3060000 -47.776 121.531 276.985 81.8837 -168.759 -126.696 10.7877 8.09373 31.1613 PRESSAVG: 3060000 4.70301 25.1415 3.35759 25.1415 -8.54457 -6.63825 3.35757 -6.63825 4.68313 GPRESSAVG: 3060000 4.43832 25.451 3.95846 24.4414 -8.43413 -6.95313 2.79278 -6.26942 5.02653 TIMING: 3060000 CPU: 8058.48, 0.00263414/step Wall: 8058.48, 0.00263414/step, 5.07804 hours remaining, 211.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060000 639.7696 1853.7497 1849.4982 108.9876 -212595.8246 18124.5714 0.0000 0.0000 34411.7881 -155607.4599 297.9055 -190019.2480 -155507.3309 298.7980 -95.5651 -61.7913 561654.7083 0.2805 0.3436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3060000 LDB: ============= START OF LOAD BALANCING ============== 8062.63 LDB: ============== END OF LOAD BALANCING =============== 8062.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8062.63 LDB: ============= START OF LOAD BALANCING ============== 8062.89 LDB: Largest compute 5797 load 0.024183 is 20.1% of average load 0.120254 LDB: Average compute 0.001352 is 1.1% of average load 0.120254 LDB: TIME 8062.89 LOAD: AVG 0.120254 MAX 0.166167 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 8062.89 LOAD: AVG 0.120254 MAX 0.166167 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: TIME 8062.89 LOAD: AVG 0.120254 MAX 0.166167 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8062.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8062.9 PRESSURE: 3061000 -174.113 -60.1517 67.9242 -60.1523 -275.256 66.5452 67.9253 66.5457 71.4132 GPRESSURE: 3061000 -116.828 -42.9235 16.5944 -99.8055 -191.747 36.992 80.8116 36.0697 43.7149 PRESSAVG: 3061000 -31.5926 12.1202 -3.06403 12.1202 37.7944 -26.0231 -3.06406 -26.0231 0.75069 GPRESSAVG: 3061000 -31.421 11.6494 -3.86631 12.7317 37.7303 -26.1147 -2.83483 -26.289 0.72157 TIMING: 3061000 CPU: 8061.09, 0.00261523/step Wall: 8061.09, 0.00261523/step, 5.04085 hours remaining, 211.527344 MB of memory in use. ENERGY: 3061000 649.3787 1934.4124 1835.6157 108.7205 -212747.9886 17987.2028 0.0000 0.0000 34634.9220 -155597.7365 299.8372 -190232.6585 -155506.8037 299.6651 -125.9851 -88.2869 561047.1506 2.3175 2.3436 PRESSURE: 3062000 -116.257 -105.021 -38.4218 -105.023 -147.661 2.05442 -38.4223 2.05665 -112.563 GPRESSURE: 3062000 -56.5091 -31.0916 9.28306 -75.8357 -118.638 47.584 -16.1176 -56.447 -105.418 PRESSAVG: 3062000 -3.34314 -17.0719 -7.93727 -17.0719 -4.17909 -17.4633 -7.93726 -17.4633 -1.88286 GPRESSAVG: 3062000 -3.46823 -16.9268 -7.53847 -17.2105 -4.25211 -16.4099 -8.02715 -17.9067 -1.79103 TIMING: 3062000 CPU: 8063.69, 0.00259152/step Wall: 8063.69, 0.00259152/step, 4.99443 hours remaining, 211.726562 MB of memory in use. ENERGY: 3062000 671.4391 1920.8403 1826.0830 112.8579 -212462.3738 17966.0348 0.0000 0.0000 34561.2119 -155403.9069 299.1991 -189965.1188 -155306.2998 299.6283 -125.4937 -93.5217 563044.9415 -3.1350 -3.1705 PRESSURE: 3063000 -74.7754 -47.7191 -53.8502 -47.7197 -194.616 7.72373 -53.8487 7.72326 -206.146 GPRESSURE: 3063000 -55.6617 -61.4434 -25.3816 -94.4072 -101.78 29.2008 -27.6683 27.0159 -223.239 PRESSAVG: 3063000 30.935 -9.06019 -10.353 -9.06021 -26.7353 -2.61088 -10.353 -2.61088 -16.192 GPRESSAVG: 3063000 31.0911 -8.89678 -10.4068 -8.95184 -26.8471 -3.17786 -10.2444 -2.10351 -16.3119 TIMING: 3063000 CPU: 8066.29, 0.00260045/step Wall: 8066.29, 0.00260045/step, 5.01093 hours remaining, 211.726562 MB of memory in use. ENERGY: 3063000 630.6493 1911.2236 1828.5420 113.7765 -212671.4661 17947.5210 0.0000 0.0000 34712.2934 -155527.4604 300.5070 -190239.7538 -155427.4532 299.3713 -158.5127 -126.8937 563624.1000 -3.9974 -4.0226 PRESSURE: 3064000 -142.156 -108.46 -37.5098 -108.458 -476.271 -146.094 -37.5103 -146.093 -102.667 GPRESSURE: 3064000 -110.231 -74.6035 -21.4333 -145.02 -439.992 -170.278 -92.371 -48.9185 -63.9367 PRESSAVG: 3064000 39.0712 2.43045 17.891 2.43044 -4.7022 -23.5285 17.891 -23.5285 -21.6935 GPRESSAVG: 3064000 38.8104 2.3747 18.4891 2.7786 -4.59903 -23.8905 17.6678 -23.3058 -21.672 TIMING: 3064000 CPU: 8068.88, 0.00259409/step Wall: 8068.88, 0.00259409/step, 4.99795 hours remaining, 211.726562 MB of memory in use. ENERGY: 3064000 655.4752 1876.1662 1865.7856 112.7081 -212521.0408 17913.5098 0.0000 0.0000 34721.9136 -155375.4822 300.5903 -190097.3959 -155280.1861 299.8007 -240.3646 -204.7198 563523.3025 4.2251 4.1798 LDB: ============= START OF LOAD BALANCING ============== 8073.02 LDB: ============== END OF LOAD BALANCING =============== 8073.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8073.02 LDB: ============= START OF LOAD BALANCING ============== 8073.28 LDB: Largest compute 5797 load 0.026371 is 21.9% of average load 0.120290 LDB: Average compute 0.001352 is 1.1% of average load 0.120290 LDB: TIME 8073.29 LOAD: AVG 0.12029 MAX 0.165836 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.176 MB LDB: TIME 8073.29 LOAD: AVG 0.12029 MAX 0.165836 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.176 MB LDB: TIME 8073.29 LOAD: AVG 0.12029 MAX 0.165836 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.176 MB LDB: ============== END OF LOAD BALANCING =============== 8073.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8073.3 PRESSURE: 3065000 53.4717 7.06748 -97.3233 7.06933 -115.41 65.494 -97.3222 65.4942 -156.179 GPRESSURE: 3065000 65.3638 -12.0292 -67.2475 -19.7821 -22.0323 36.8436 -74.5315 47.249 -174.56 PRESSAVG: 3065000 25.0848 10.8457 42.0126 10.8457 -3.05242 9.3774 42.0126 9.37744 -41.2476 GPRESSAVG: 3065000 24.9877 11.1561 41.5942 10.189 -3.12727 9.53306 42.334 9.11852 -41.0317 TIMING: 3065000 CPU: 8071.49, 0.00261375/step Wall: 8071.49, 0.00261375/step, 5.03509 hours remaining, 211.015625 MB of memory in use. ENERGY: 3065000 636.1334 1890.0028 1822.0965 109.1630 -213227.2790 18221.8575 0.0000 0.0000 34657.1882 -155890.8376 300.0299 -190548.0257 -155792.1469 299.3824 -72.7059 -43.7429 561818.3005 -6.4051 -6.3904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3065000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3065000 WRITING COORDINATES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3066000 -248.284 -81.3561 -222.326 -81.3562 -78.838 -111.637 -222.326 -111.638 -128.636 GPRESSURE: 3066000 -233.638 -96.3457 -220.281 -43.7631 -45.085 5.03185 -190.318 -78.4256 -87.9505 PRESSAVG: 3066000 -2.16312 11.5532 4.48068 11.5532 18.4855 49.0677 4.48068 49.0677 -23.447 GPRESSAVG: 3066000 -1.93194 11.0556 4.14444 11.8138 18.6367 49.1443 4.67515 49.0266 -23.7712 TIMING: 3066000 CPU: 8074.63, 0.00313906/step Wall: 8074.63, 0.00313906/step, 6.04617 hours remaining, 211.015625 MB of memory in use. ENERGY: 3066000 648.3933 1942.9227 1841.1443 102.7355 -212613.6509 17926.3382 0.0000 0.0000 34505.9585 -155646.1585 298.7207 -190152.1170 -155546.5455 298.6228 -151.9193 -122.2247 562460.5010 -2.3749 -2.3555 PRESSURE: 3067000 -98.0826 -14.0856 357.228 -14.0835 -210.282 -65.0642 357.227 -65.0643 29.0364 GPRESSURE: 3067000 -22.0159 -59.6529 391.93 -60.0872 -150.074 -76.3348 360.7 -8.27469 -14.6093 PRESSAVG: 3067000 -9.60544 20.2163 -2.49121 20.2163 16.64 17.8543 -2.49123 17.8543 20.2649 GPRESSAVG: 3067000 -9.80294 20.4452 -1.95022 19.7828 16.7561 17.8134 -2.92572 17.9287 20.2946 TIMING: 3067000 CPU: 8077.22, 0.00259035/step Wall: 8077.22, 0.00259035/step, 4.98859 hours remaining, 211.015625 MB of memory in use. ENERGY: 3067000 649.9694 1896.2823 1820.3095 113.1013 -213120.1557 18166.5970 0.0000 0.0000 34633.9988 -155839.8975 299.8292 -190473.8963 -155747.6948 299.3534 -93.1095 -62.2330 562803.3848 9.0998 9.0826 PRESSURE: 3068000 -90.7149 -68.851 79.3605 -68.8517 90.6215 -154.221 79.3598 -154.221 86.7834 GPRESSURE: 3068000 -59.0068 -94.9209 73.21 -24.7722 122.759 -180.421 85.0051 -124.052 131.739 PRESSAVG: 3068000 -33.9847 -7.20945 -14.8394 -7.20945 -4.66574 11.9512 -14.8394 11.9512 36.6544 GPRESSAVG: 3068000 -34.2936 -7.27687 -15.2412 -6.85659 -4.8511 11.8205 -14.2247 11.7763 36.8232 TIMING: 3068000 CPU: 8079.82, 0.00259919/step Wall: 8079.82, 0.00259919/step, 5.00488 hours remaining, 211.015625 MB of memory in use. ENERGY: 3068000 625.6607 1874.1835 1848.4648 107.7387 -213641.0100 18433.2513 0.0000 0.0000 34563.9990 -156187.7120 299.2232 -190751.7110 -156091.0950 298.2802 28.8967 65.1639 562708.5185 -0.6654 -0.7738 LDB: ============= START OF LOAD BALANCING ============== 8083.97 LDB: ============== END OF LOAD BALANCING =============== 8083.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8083.97 LDB: ============= START OF LOAD BALANCING ============== 8084.23 LDB: Largest compute 5797 load 0.025095 is 20.9% of average load 0.120330 LDB: Average compute 0.001354 is 1.1% of average load 0.120330 LDB: TIME 8084.23 LOAD: AVG 0.12033 MAX 0.166742 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 8084.23 LOAD: AVG 0.12033 MAX 0.166742 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 8084.23 LOAD: AVG 0.12033 MAX 0.166742 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8084.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8084.24 PRESSURE: 3069000 143.196 32.6373 143.16 32.6386 96.4552 -55.662 143.16 -55.6633 129.029 GPRESSURE: 3069000 231.658 -8.9086 244.81 -1.24861 113.025 -44.9412 -36.2321 -98.03 122.336 PRESSAVG: 3069000 3.68434 -14.5041 1.99791 -14.5042 -30.899 -4.48664 1.9979 -4.48657 38.3786 GPRESSAVG: 3069000 3.80516 -14.5811 2.86048 -13.967 -31.0047 -4.40477 1.3357 -4.54235 38.381 TIMING: 3069000 CPU: 8082.43, 0.00260482/step Wall: 8082.43, 0.00260482/step, 5.01501 hours remaining, 211.269531 MB of memory in use. ENERGY: 3069000 638.5215 1901.2517 1828.4956 107.0440 -213737.2418 18504.5949 0.0000 0.0000 34356.9954 -156400.3387 297.4311 -190757.3341 -156312.7569 298.1100 122.8933 155.6731 559235.6345 3.7213 3.7271 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3070000 WRITING COORDINATES TO RESTART FILE AT STEP 3070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3070000 -114.624 -17.4448 -175.608 -17.445 -238.097 -14.224 -175.607 -14.2235 83.7685 GPRESSURE: 3070000 -46.1839 -0.630129 -122.798 31.2176 -263.677 -16.4486 -196.858 0.343658 137.987 PRESSAVG: 3070000 24.1396 -7.0533 -5.81018 -7.05331 -3.9951 16.6096 -5.81019 16.6096 -26.1684 GPRESSAVG: 3070000 24.2141 -6.98386 -6.35329 -7.09246 -3.9451 16.4482 -5.62487 16.3704 -26.2055 TIMING: 3070000 CPU: 8085.1, 0.00267081/step Wall: 8085.1, 0.00267081/step, 5.14131 hours remaining, 211.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070000 649.8454 1873.6425 1834.4202 113.4721 -213498.0242 18192.6303 0.0000 0.0000 34848.2588 -155985.7549 301.6841 -190834.0136 -155888.5176 298.0584 -89.6508 -57.2913 562571.7949 -2.0080 -1.9788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3070000 PRESSURE: 3071000 -170.259 -241.474 88.2424 -241.474 50.8876 -65.3226 88.2426 -65.3229 -79.2241 GPRESSURE: 3071000 -114.173 -245.859 34.1214 -241.325 112.246 2.79309 134.01 -110.088 -93.9717 PRESSAVG: 3071000 4.58932 -4.92748 -4.05349 -4.92749 -8.16162 -11.2808 -4.05352 -11.2808 24.7614 GPRESSAVG: 3071000 4.59611 -4.59726 -3.96924 -5.00775 -8.18753 -11.1049 -4.08957 -11.157 24.8115 TIMING: 3071000 CPU: 8087.69, 0.00259125/step Wall: 8087.69, 0.00259125/step, 4.98743 hours remaining, 211.468750 MB of memory in use. ENERGY: 3071000 649.9270 1946.3221 1818.8659 118.8293 -213357.2650 18310.5608 0.0000 0.0000 34527.6170 -155985.1430 298.9082 -190512.7600 -155890.8225 298.6870 -66.1983 -31.9662 561915.7328 7.0630 7.0734 PRESSURE: 3072000 -174.368 -49.0446 -121.303 -49.0435 -388.683 -32.0667 -121.303 -32.0686 -346.239 GPRESSURE: 3072000 -154.43 -27.8596 -26.0777 -52.0001 -344.158 -162.027 -103.071 37.297 -328.339 PRESSAVG: 3072000 -10.0625 14.356 -10.1137 14.356 14.3721 -5.60547 -10.1138 -5.60545 10.4427 GPRESSAVG: 3072000 -9.83988 13.9694 -10.312 14.3176 14.4118 -5.94883 -9.82568 -5.81308 10.3878 TIMING: 3072000 CPU: 8090.28, 0.00259493/step Wall: 8090.28, 0.00259493/step, 4.99381 hours remaining, 211.468750 MB of memory in use. ENERGY: 3072000 636.8899 1886.1218 1854.0588 112.3438 -212348.2647 17701.3335 0.0000 0.0000 34261.5304 -155895.9864 296.6047 -190157.5168 -155800.3786 298.6203 -303.0966 -275.6420 563872.6186 4.9174 4.9866 LDB: ============= START OF LOAD BALANCING ============== 8094.42 LDB: ============== END OF LOAD BALANCING =============== 8094.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8094.43 LDB: ============= START OF LOAD BALANCING ============== 8094.69 LDB: Largest compute 5797 load 0.025440 is 21.1% of average load 0.120331 LDB: Average compute 0.001357 is 1.1% of average load 0.120331 LDB: TIME 8094.69 LOAD: AVG 0.120331 MAX 0.165601 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 8094.69 LOAD: AVG 0.120331 MAX 0.165601 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: TIME 8094.69 LOAD: AVG 0.120331 MAX 0.165601 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8094.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8094.7 PRESSURE: 3073000 -181.112 -48.4191 -18.1762 -48.4189 -209.644 115.591 -18.1768 115.59 -156.372 GPRESSURE: 3073000 -102.117 -108.971 10.1934 20.7024 -203.31 129.566 -11.1982 89.5587 -158.121 PRESSAVG: 3073000 16.077 5.40309 -22.1462 5.40308 -6.11851 8.15237 -22.1461 8.15232 -15.6375 GPRESSAVG: 3073000 16.1693 5.34803 -22.5636 5.73395 -6.06759 8.69278 -22.0281 7.77456 -15.5343 TIMING: 3073000 CPU: 8092.9, 0.00261269/step Wall: 8092.9, 0.00261269/step, 5.02725 hours remaining, 211.269531 MB of memory in use. ENERGY: 3073000 643.0118 1848.2782 1843.4904 106.7514 -213142.7704 17980.6106 0.0000 0.0000 34746.2493 -155974.3786 300.8009 -190720.6279 -155870.7560 299.0468 -182.3759 -154.5158 561110.9609 -1.8930 -1.8109 PRESSURE: 3074000 -64.0898 185.321 32.9095 185.321 -92.7465 124.277 32.9106 124.277 116.775 GPRESSURE: 3074000 40.794 116.855 115.418 283.776 -103.266 110.281 -26.5556 95.5567 125.562 PRESSAVG: 3074000 26.7978 9.74921 3.35897 9.74923 12.973 -15.7337 3.35896 -15.7336 -24.2818 GPRESSAVG: 3074000 26.7648 9.88121 3.86647 9.5009 12.6552 -15.9894 2.96364 -15.47 -23.9906 TIMING: 3074000 CPU: 8095.49, 0.00259622/step Wall: 8095.49, 0.00259622/step, 4.99484 hours remaining, 211.730469 MB of memory in use. ENERGY: 3074000 630.2101 1856.9634 1830.1510 115.7983 -213114.7987 18182.9274 0.0000 0.0000 34354.9164 -156143.8321 297.4132 -190498.7485 -156042.8780 298.4322 -13.3538 21.0299 561941.1571 5.1630 5.1432 PRESSURE: 3075000 158.176 135.279 27.749 135.279 -18.128 71.6019 27.7501 71.6019 15.426 GPRESSURE: 3075000 201.309 123.756 -3.13175 112.264 -0.216416 64.8532 -4.38892 15.7435 54.5934 PRESSAVG: 3075000 -14.7161 15.8813 -12.5509 15.8813 -8.36253 18.7679 -12.5509 18.7679 12.5186 GPRESSAVG: 3075000 -14.8873 15.6783 -13.1186 16.0744 -7.90935 18.3924 -12.2759 18.9244 12.4272 TIMING: 3075000 CPU: 8098.09, 0.0025943/step Wall: 8098.09, 0.0025943/step, 4.99043 hours remaining, 211.730469 MB of memory in use. ENERGY: 3075000 623.2399 1873.6255 1844.9627 115.8255 -213094.0066 18107.5017 0.0000 0.0000 34588.8125 -155940.0389 299.4380 -190528.8514 -155841.1434 298.3599 51.8246 85.2285 561102.0577 -3.5200 -3.4565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3075000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3075000 WRITING COORDINATES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3076000 -151.993 -17.4763 58.4444 -17.4756 -89.6586 -39.992 58.444 -39.9919 -349.748 GPRESSURE: 3076000 -139.811 -30.9823 58.7738 48.1473 -61.4801 49.2019 146.021 -57.9858 -299.87 PRESSAVG: 3076000 -37.4301 29.5882 -17.9429 29.5882 4.8367 10.1856 -17.9429 10.1856 27.2262 GPRESSAVG: 3076000 -37.6142 29.8027 -17.382 29.5331 5.04223 9.84988 -18.0606 9.99835 27.2728 TIMING: 3076000 CPU: 8100.72, 0.00263642/step Wall: 8100.72, 0.00263642/step, 5.07071 hours remaining, 211.855469 MB of memory in use. ENERGY: 3076000 638.0874 1921.5676 1859.6163 113.0516 -212889.1573 17949.5330 0.0000 0.0000 34737.0546 -155670.2468 300.7214 -190407.3013 -155579.7202 299.4065 -197.1329 -167.0536 564108.7369 -1.7891 -1.7664 LDB: ============= START OF LOAD BALANCING ============== 8104.87 LDB: ============== END OF LOAD BALANCING =============== 8104.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8104.87 LDB: ============= START OF LOAD BALANCING ============== 8105.13 LDB: Largest compute 5797 load 0.025241 is 21.0% of average load 0.120242 LDB: Average compute 0.001355 is 1.1% of average load 0.120242 LDB: TIME 8105.13 LOAD: AVG 0.120242 MAX 0.165205 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 8105.13 LOAD: AVG 0.120242 MAX 0.165205 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 8105.13 LOAD: AVG 0.120242 MAX 0.165205 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8105.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8105.14 PRESSURE: 3077000 65.8826 203.191 -120.277 203.191 -349.732 15.5701 -120.277 15.5708 -125.678 GPRESSURE: 3077000 42.7535 88.3998 -115.263 213.372 -299.542 45.2449 -104.07 -19.8857 -54.4374 PRESSAVG: 3077000 -29.8333 15.8214 1.09322 15.8214 16.5083 1.50005 1.09321 1.50006 19.1648 GPRESSAVG: 3077000 -29.7844 15.8744 0.703555 16.0594 16.3547 2.50144 1.25875 1.17121 19.2758 TIMING: 3077000 CPU: 8103.33, 0.00260861/step Wall: 8103.33, 0.00260861/step, 5.01651 hours remaining, 211.070312 MB of memory in use. ENERGY: 3077000 649.0836 1904.1481 1877.0566 109.9503 -212695.1870 17951.1233 0.0000 0.0000 34725.0599 -155478.7652 300.6175 -190203.8251 -155378.4120 299.8483 -136.5093 -103.7420 563108.0193 1.9466 1.9487 PRESSURE: 3078000 27.4655 109.055 112.143 109.055 -96.9583 49.0939 112.143 49.0951 -237.376 GPRESSURE: 3078000 43.569 147.427 172.387 152.797 -75.4778 60.0044 81.3947 48.8566 -175.612 PRESSAVG: 3078000 -35.6261 19.4133 -11.8394 19.4132 -9.43175 13.7721 -11.8394 13.7721 54.0015 GPRESSAVG: 3078000 -35.4067 19.4214 -11.1177 19.3291 -9.33687 13.4585 -12.4544 13.9046 54.0135 TIMING: 3078000 CPU: 8105.93, 0.00259337/step Wall: 8105.93, 0.00259337/step, 4.98648 hours remaining, 211.273438 MB of memory in use. ENERGY: 3078000 631.1813 1915.6447 1844.7042 113.0676 -212453.8922 17784.5466 0.0000 0.0000 34529.4174 -155635.3303 298.9238 -190164.7478 -155529.5383 299.7494 -102.2895 -69.1736 561661.4666 2.9812 3.0900 PRESSURE: 3079000 -74.309 -41.5518 94.1792 -41.551 -205.372 37.4746 94.1785 37.4741 -94.7858 GPRESSURE: 3079000 -31.1284 -164.347 75.2417 -22.0104 -204.407 20.014 131.03 76.754 -49.1016 PRESSAVG: 3079000 0.856823 -8.23605 5.46712 -8.2361 26.1224 -25.0916 5.46716 -25.0916 -25.0242 GPRESSAVG: 3079000 0.935288 -7.839 4.84942 -8.2206 26.1986 -25.5106 5.34933 -25.3249 -25.1374 TIMING: 3079000 CPU: 8108.51, 0.00258298/step Wall: 8108.51, 0.00258298/step, 4.96578 hours remaining, 211.273438 MB of memory in use. ENERGY: 3079000 655.8316 1879.4943 1842.1419 92.7424 -212935.3985 18137.8837 0.0000 0.0000 34440.2338 -155887.0708 298.1518 -190327.3046 -155792.9500 298.7722 -124.8223 -94.8791 563086.9240 0.6517 0.6655 PRESSURE: 3080000 2.75975 -92.3528 -66.2102 -92.354 121.331 -156.977 -66.2096 -156.978 -189.486 GPRESSURE: 3080000 13.4708 -83.1915 -10.8716 -129.796 154.18 -185.206 -124.531 -138.462 -140.468 PRESSAVG: 3080000 -0.160994 19.3351 -23.1687 19.3351 7.22062 12.4623 -23.1687 12.4623 -2.23775 GPRESSAVG: 3080000 -0.205773 19.4358 -23.0321 19.1107 7.25959 13.2951 -22.966 12.8024 -2.26488 TIMING: 3080000 CPU: 8111.1, 0.00258744/step Wall: 8111.1, 0.00258744/step, 4.97363 hours remaining, 211.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080000 603.5240 1904.8030 1832.3235 103.3927 -212979.8392 18177.7658 0.0000 0.0000 34570.7291 -155787.3011 299.2815 -190358.0302 -155701.8528 298.9807 -21.7983 9.0609 562445.2946 1.6073 1.5963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3080000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3080000 WRITING COORDINATES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8115.25 LDB: ============== END OF LOAD BALANCING =============== 8115.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8115.26 LDB: ============= START OF LOAD BALANCING ============== 8115.52 LDB: Largest compute 5797 load 0.025990 is 21.6% of average load 0.120299 LDB: Average compute 0.001355 is 1.1% of average load 0.120299 LDB: TIME 8115.52 LOAD: AVG 0.120299 MAX 0.168064 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 8115.52 LOAD: AVG 0.120299 MAX 0.168064 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 8115.52 LOAD: AVG 0.120299 MAX 0.168064 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 8115.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8115.53 PRESSURE: 3081000 -22.0959 116.632 -49.8458 116.632 96.2926 -175.656 -49.8456 -175.655 102.494 GPRESSURE: 3081000 54.4652 166.806 -105.361 80.2496 143.934 -216.709 -51.7836 -96.8858 76.6278 PRESSAVG: 3081000 -11.7377 -19.9325 18.2384 -19.9325 42.4899 2.77295 18.2383 2.77292 -7.67306 GPRESSAVG: 3081000 -11.5384 -20.4314 18.2328 -19.7844 42.511 2.03803 18.2093 3.25847 -7.74422 TIMING: 3081000 CPU: 8113.72, 0.00262826/step Wall: 8113.72, 0.00262826/step, 5.05136 hours remaining, 211.070312 MB of memory in use. ENERGY: 3081000 631.4225 1871.5853 1827.0326 97.8382 -213326.4288 18365.2388 0.0000 0.0000 34496.9090 -156036.4023 298.6424 -190533.3113 -155945.0295 298.7937 58.8969 91.6757 560640.8318 7.6930 7.7428 PRESSURE: 3082000 -81.4107 -64.168 8.98229 -64.1678 124.794 -12.0176 8.98127 -12.0156 17.5377 GPRESSURE: 3082000 -36.7295 -148.938 -66.4133 -30.9074 108.684 78.4843 60.8087 -4.50882 82.2022 PRESSAVG: 3082000 -13.4515 14.9226 5.72501 14.9225 39.8382 -16.7474 5.72504 -16.7474 -13.1469 GPRESSAVG: 3082000 -13.4293 14.9973 5.55217 14.2672 39.5058 -16.66 6.02825 -17.3047 -12.9244 TIMING: 3082000 CPU: 8116.31, 0.00258811/step Wall: 8116.31, 0.00258811/step, 4.97348 hours remaining, 211.273438 MB of memory in use. ENERGY: 3082000 657.8748 1856.3899 1875.7401 107.6993 -213118.9366 18205.8966 0.0000 0.0000 34485.0953 -155930.2405 298.5401 -190415.3358 -155833.1822 298.8173 20.3071 51.3854 560167.6307 4.4133 4.3840 PRESSURE: 3083000 210.872 -177.371 -64.56 -177.371 67.0619 -32.8018 -64.5598 -32.8022 122.926 GPRESSURE: 3083000 208.87 -197.816 -17.2389 -100.75 114.834 -26.7238 -63.2869 -71.5288 162.608 PRESSAVG: 3083000 0.611314 16.0334 18.2225 16.0334 -2.54581 11.2071 18.2225 11.2071 -0.664678 GPRESSAVG: 3083000 0.475787 15.7927 18.6379 16.409 -2.50707 11.3581 17.9529 11.1329 -0.548939 TIMING: 3083000 CPU: 8118.9, 0.00258823/step Wall: 8118.9, 0.00258823/step, 4.97299 hours remaining, 211.273438 MB of memory in use. ENERGY: 3083000 599.7641 1829.9728 1840.8094 105.0823 -213490.8840 18410.0908 0.0000 0.0000 34569.0641 -156136.1005 299.2670 -190705.1646 -156039.8228 298.3295 133.6198 162.1040 561979.0473 -0.8664 -0.8601 PRESSURE: 3084000 -60.2017 -111.606 -41.6818 -111.607 -265.307 -51.6558 -41.6831 -51.656 -163.627 GPRESSURE: 3084000 29.9913 -138.018 -82.5386 -59.7632 -269.378 -71.381 1.06857 -51.4255 -151.81 PRESSAVG: 3084000 -35.8003 6.34614 -1.24616 6.34616 0.0635445 4.31337 -1.24617 4.3134 50.5917 GPRESSAVG: 3084000 -35.7385 6.58863 -1.23251 6.29309 0.21725 4.67355 -1.57461 4.27075 50.3306 TIMING: 3084000 CPU: 8121.49, 0.00258532/step Wall: 8121.49, 0.00258532/step, 4.9667 hours remaining, 211.273438 MB of memory in use. ENERGY: 3084000 659.5165 1856.2594 1846.0920 107.5317 -212197.0335 17755.1445 0.0000 0.0000 34539.7910 -155432.6984 299.0136 -189972.4894 -155337.6547 298.8268 -163.0453 -130.3991 562753.6308 4.9517 4.9365 LDB: ============= START OF LOAD BALANCING ============== 8125.63 LDB: ============== END OF LOAD BALANCING =============== 8125.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8125.63 LDB: ============= START OF LOAD BALANCING ============== 8125.89 LDB: Largest compute 5797 load 0.024714 is 20.5% of average load 0.120332 LDB: Average compute 0.001360 is 1.1% of average load 0.120332 LDB: TIME 8125.89 LOAD: AVG 0.120332 MAX 0.165696 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 8125.89 LOAD: AVG 0.120332 MAX 0.165696 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: TIME 8125.89 LOAD: AVG 0.120332 MAX 0.165696 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: ============== END OF LOAD BALANCING =============== 8125.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8125.9 PRESSURE: 3085000 0.399676 -54.7356 -81.6253 -54.7343 -253.541 -100.092 -81.6253 -100.091 2.7566 GPRESSURE: 3085000 5.25794 -74.309 -156.06 47.3147 -184.765 16.0694 4.06361 -108.017 24.7941 PRESSAVG: 3085000 30.3925 12.6679 1.07901 12.6679 -13.225 -5.95473 1.07899 -5.95471 -23.0402 GPRESSAVG: 3085000 30.4348 12.3513 0.453341 13.2208 -13.247 -6.09373 1.30741 -5.42815 -22.8849 TIMING: 3085000 CPU: 8124.09, 0.00260706/step Wall: 8124.09, 0.00260706/step, 5.00774 hours remaining, 212.039062 MB of memory in use. ENERGY: 3085000 680.3081 1873.9380 1828.4089 108.5570 -212553.5123 18005.7342 0.0000 0.0000 34484.6776 -155571.8884 298.5365 -190056.5660 -155483.5558 299.5764 -83.4616 -51.5710 563634.9528 -1.9576 -1.8990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3085000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3085000 WRITING COORDINATES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3086000 48.4181 -73.615 86.8476 -73.615 100.208 111.484 86.8481 111.484 -64.3381 GPRESSURE: 3086000 30.5599 -99.7974 46.9925 -92.4574 152.718 110.536 68.3888 92.386 9.90252 PRESSAVG: 3086000 -15.7462 11.4298 27.3456 11.4298 61.9992 -30.8008 27.3456 -30.8008 -20.3428 GPRESSAVG: 3086000 -15.5512 11.6958 27.2743 11.0873 61.7655 -30.4054 27.345 -31.0997 -20.2317 TIMING: 3086000 CPU: 8126.75, 0.00265443/step Wall: 8126.75, 0.00265443/step, 5.09799 hours remaining, 212.242188 MB of memory in use. ENERGY: 3086000 637.1254 1876.4396 1834.1320 93.5051 -212788.4194 18229.0757 0.0000 0.0000 34698.7072 -155419.4346 300.3894 -190118.1418 -155331.9537 300.1222 28.0962 64.3935 562488.9399 8.6367 8.6608 PRESSURE: 3087000 -170.25 1.12393 -155.633 1.12479 15.4473 -104.373 -155.632 -104.374 115.942 GPRESSURE: 3087000 -107.94 21.8056 -161.747 37.5171 52.0002 -36.0167 -153.744 -178.852 113.077 PRESSAVG: 3087000 -12.2143 -31.1221 5.14049 -31.1222 14.366 27.5634 5.14047 27.5634 -5.99098 GPRESSAVG: 3087000 -12.4105 -31.1944 5.4009 -31.1114 14.8684 27.2988 5.22802 27.595 -6.26984 TIMING: 3087000 CPU: 8129.34, 0.00258967/step Wall: 8129.34, 0.00258967/step, 4.97289 hours remaining, 212.242188 MB of memory in use. ENERGY: 3087000 600.7172 1858.4564 1840.6957 115.1309 -212511.2653 18087.9144 0.0000 0.0000 34629.1889 -155379.1620 299.7875 -190008.3508 -155284.8974 299.8407 -12.9536 19.0455 561618.0596 -1.2797 -1.2706 PRESSURE: 3088000 82.2894 24.667 -43.3576 24.6666 37.7895 -95.288 -43.3563 -95.2874 101.192 GPRESSURE: 3088000 111.641 20.6799 -120.628 39.2013 34.0992 -33.8167 -7.67637 -147.929 164.922 PRESSAVG: 3088000 -13.7179 7.39104 -10.2613 7.39108 17.8115 5.6644 -10.2613 5.66437 -3.97435 GPRESSAVG: 3088000 -13.7027 7.3598 -10.3799 7.44252 17.5366 5.54086 -9.94203 5.25508 -3.80973 TIMING: 3088000 CPU: 8131.93, 0.00259047/step Wall: 8131.93, 0.00259047/step, 4.97371 hours remaining, 212.242188 MB of memory in use. ENERGY: 3088000 642.6563 1913.9765 1841.4592 106.7855 -213193.9947 18354.1922 0.0000 0.0000 34767.1741 -155567.7510 300.9821 -190334.9251 -155466.2388 299.6118 73.7569 103.5540 561160.1124 0.0397 0.0080 LDB: ============= START OF LOAD BALANCING ============== 8136.07 LDB: ============== END OF LOAD BALANCING =============== 8136.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8136.07 LDB: ============= START OF LOAD BALANCING ============== 8136.33 LDB: Largest compute 5797 load 0.026119 is 21.7% of average load 0.120324 LDB: Average compute 0.001362 is 1.1% of average load 0.120324 LDB: TIME 8136.33 LOAD: AVG 0.120324 MAX 0.165765 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 8136.33 LOAD: AVG 0.120324 MAX 0.165765 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 8136.33 LOAD: AVG 0.120324 MAX 0.165765 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8136.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8136.34 PRESSURE: 3089000 -404.18 -52.3589 39.3554 -52.3594 81.0405 45.9049 39.3539 45.9047 -217.733 GPRESSURE: 3089000 -339.161 -14.9458 63.3787 -43.4022 61.4984 12.9474 36.713 70.619 -158.641 PRESSAVG: 3089000 -23.7929 11.4119 0.802032 11.4119 38.1769 8.64952 0.80199 8.64952 -14.0299 GPRESSAVG: 3089000 -23.5953 11.0961 1.18876 11.6485 38.1692 8.58746 0.103591 8.92182 -14.2282 TIMING: 3089000 CPU: 8134.52, 0.00259555/step Wall: 8134.52, 0.00259555/step, 4.98273 hours remaining, 211.589844 MB of memory in use. ENERGY: 3089000 678.8128 1926.3403 1856.3194 113.2819 -212208.0907 17741.4896 0.0000 0.0000 34611.0866 -155280.7600 299.6308 -189891.8466 -155191.4448 300.6651 -180.2910 -145.4345 561591.9550 0.1180 0.1152 PRESSURE: 3090000 159.447 -121.508 52.4312 -121.508 177.354 7.58526 52.4323 7.58546 10.9303 GPRESSURE: 3090000 198.716 -94.7994 9.78039 -58.8748 192.598 -15.1597 18.1586 65.7627 56.0737 PRESSAVG: 3090000 13.9759 -21.6987 -4.71289 -21.6987 5.9522 -3.93523 -4.71288 -3.93524 -17.5491 GPRESSAVG: 3090000 13.6876 -21.7519 -5.11889 -21.6292 6.23117 -3.8894 -4.50516 -3.94645 -17.4288 TIMING: 3090000 CPU: 8137.11, 0.00258939/step Wall: 8137.11, 0.00258938/step, 4.97018 hours remaining, 211.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090000 633.2062 1871.8662 1871.1906 108.2377 -212917.8122 18337.7999 0.0000 0.0000 34731.0241 -155364.4876 300.6691 -190095.5117 -155262.6116 300.3179 115.9104 149.1292 562323.0146 0.7930 0.8300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3090000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3090000 WRITING COORDINATES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3091000 152.292 41.8204 172.317 41.8204 115.482 43.3309 172.317 43.33 -196.013 GPRESSURE: 3091000 142.117 30.4034 153.106 43.2642 154.857 25.8732 238.056 38.1448 -129.108 PRESSAVG: 3091000 59.383 31.1745 15.136 31.1745 -10.3005 0.298897 15.136 0.298938 -38.5857 GPRESSAVG: 3091000 59.2602 31.4912 15.1781 31.0571 -10.2815 0.517571 15.0546 0.167215 -38.4477 TIMING: 3091000 CPU: 8139.74, 0.00262395/step Wall: 8139.74, 0.00262395/step, 5.0358 hours remaining, 211.789062 MB of memory in use. ENERGY: 3091000 623.5255 1844.6848 1842.0729 106.7222 -212714.3478 18146.1306 0.0000 0.0000 34555.8617 -155595.3502 299.1527 -190151.2119 -155494.8849 300.0324 23.9205 55.9555 562680.2743 3.4989 3.5104 PRESSURE: 3092000 51.7752 20.0674 52.0207 20.0672 -10.9753 -68.3397 52.0205 -68.3389 11.0471 GPRESSURE: 3092000 34.2903 -84.1333 26.817 32.1201 93.8868 -18.4083 111.686 -164.817 25.3435 PRESSAVG: 3092000 8.07541 1.22913 1.9988 1.22911 0.999463 -0.510511 1.99882 -0.510571 0.802144 GPRESSAVG: 3092000 8.22073 1.25053 1.93973 0.899503 1.03653 -0.582089 2.24944 -0.743584 0.589944 TIMING: 3092000 CPU: 8142.32, 0.00258606/step Wall: 8142.32, 0.00258606/step, 4.96237 hours remaining, 211.789062 MB of memory in use. ENERGY: 3092000 632.5558 1832.5308 1846.6367 106.2583 -212790.3529 18123.9247 0.0000 0.0000 34718.6492 -155529.7975 300.5620 -190248.4466 -155430.8079 299.2570 17.2823 51.1735 561887.5138 3.2923 3.2824 LDB: ============= START OF LOAD BALANCING ============== 8146.46 LDB: ============== END OF LOAD BALANCING =============== 8146.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8146.47 LDB: ============= START OF LOAD BALANCING ============== 8146.73 LDB: Largest compute 5797 load 0.027843 is 23.1% of average load 0.120305 LDB: Average compute 0.001361 is 1.1% of average load 0.120305 LDB: TIME 8146.73 LOAD: AVG 0.120305 MAX 0.166868 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.422 MB LDB: TIME 8146.73 LOAD: AVG 0.120305 MAX 0.166868 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.492 MB LDB: TIME 8146.73 LOAD: AVG 0.120305 MAX 0.166868 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8146.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8146.74 PRESSURE: 3093000 -121.584 -120.85 -11.1188 -120.85 -127.819 184.845 -11.1189 184.844 -48.1199 GPRESSURE: 3093000 -134.515 -264.827 -64.0192 -96.8363 -123.833 206.358 98.3805 199.227 47.5039 PRESSAVG: 3093000 19.3166 -15.8247 -2.60022 -15.8247 -12.8382 -29.4411 -2.6002 -29.4411 9.40749 GPRESSAVG: 3093000 19.7159 -16.4987 -2.68513 -15.0555 -12.817 -29.8379 -2.41399 -29.2835 9.25536 TIMING: 3093000 CPU: 8144.93, 0.0026058/step Wall: 8144.93, 0.0026058/step, 4.99953 hours remaining, 210.757812 MB of memory in use. ENERGY: 3093000 627.0649 1897.7538 1827.8444 111.1163 -212253.4151 17917.0424 0.0000 0.0000 34680.7639 -155191.8293 300.2340 -189872.5932 -155102.4787 300.1357 -99.1744 -70.2815 562730.6299 5.2953 5.3848 PRESSURE: 3094000 187.92 18.9564 103.482 18.9574 -33.0893 -256.478 103.481 -256.479 18.6468 GPRESSURE: 3094000 178.044 -25.1026 75.06 24.9768 40.124 -353.4 22.8539 -102.155 45.8328 PRESSAVG: 3094000 16.2499 0.761933 9.81708 0.761916 -26.0027 -48.5411 9.81708 -48.541 1.7208 GPRESSAVG: 3094000 15.948 1.72743 10.139 0.380351 -25.8971 -48.3836 8.84444 -48.1182 1.81743 TIMING: 3094000 CPU: 8147.52, 0.00258884/step Wall: 8147.52, 0.00258884/step, 4.96625 hours remaining, 210.960938 MB of memory in use. ENERGY: 3094000 603.8672 1854.1160 1813.0180 103.2776 -212329.5115 17964.1774 0.0000 0.0000 34936.7255 -155054.3297 302.4499 -189991.0552 -154960.6623 300.7886 57.8259 88.0003 560573.2210 -2.6773 -2.7106 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3095000 WRITING COORDINATES TO RESTART FILE AT STEP 3095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3095000 -201.443 -15.577 -157.776 -15.5759 -81.3091 -31.2225 -157.776 -31.2225 -434.985 GPRESSURE: 3095000 -159.231 -87.0455 -166.314 -2.96883 -59.517 -60.2698 -62.3529 -10.1314 -392.342 PRESSAVG: 3095000 24.9753 9.59839 17.8273 9.59837 -27.6053 -19.2683 17.8274 -19.2684 18.8937 GPRESSAVG: 3095000 24.7673 8.85116 17.329 9.74053 -27.5402 -19.3667 18.5187 -19.3052 18.9203 TIMING: 3095000 CPU: 8150.12, 0.00260326/step Wall: 8150.12, 0.00260326/step, 4.9932 hours remaining, 211.085938 MB of memory in use. ENERGY: 3095000 633.3177 1867.5050 1820.7875 108.8155 -212004.9603 17712.1563 0.0000 0.0000 34749.6402 -155112.7379 300.8303 -189862.3782 -155014.9382 300.6716 -239.2457 -203.6967 563908.4793 5.4212 5.3825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3095000 PRESSURE: 3096000 -82.1229 -53.7898 -38.7265 -53.7895 3.70996 -221.768 -38.7271 -221.769 -75.2887 GPRESSURE: 3096000 -97.0116 -113.464 43.2003 -110.76 37.1501 -211.023 -94.2946 -169.158 9.27499 PRESSAVG: 3096000 -35.1119 -1.68504 -8.55406 -1.68503 -8.05007 23.6712 -8.55405 23.6712 31.6709 GPRESSAVG: 3096000 -35.3334 -1.42946 -8.07684 -2.41967 -7.87768 24.0866 -8.54616 23.316 31.5239 TIMING: 3096000 CPU: 8152.71, 0.00258876/step Wall: 8152.71, 0.00258877/step, 4.96468 hours remaining, 211.085938 MB of memory in use. ENERGY: 3096000 638.2531 1851.5724 1857.4874 116.1238 -212651.0022 18145.5986 0.0000 0.0000 34769.6389 -155272.3279 301.0034 -190041.9668 -155176.2327 300.7574 -51.2339 -16.8621 563685.2164 -3.8303 -3.8957 LDB: ============= START OF LOAD BALANCING ============== 8156.85 LDB: ============== END OF LOAD BALANCING =============== 8156.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8156.85 LDB: ============= START OF LOAD BALANCING ============== 8157.11 LDB: Largest compute 5797 load 0.026217 is 21.8% of average load 0.120272 LDB: Average compute 0.001363 is 1.1% of average load 0.120272 LDB: TIME 8157.12 LOAD: AVG 0.120272 MAX 0.166013 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 8157.12 LOAD: AVG 0.120272 MAX 0.166013 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 8157.12 LOAD: AVG 0.120272 MAX 0.166013 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 8157.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8157.12 PRESSURE: 3097000 43.232 -110.022 -58.5255 -110.022 119.3 -24.4147 -58.5246 -24.4153 181.61 GPRESSURE: 3097000 118.067 -137.666 -174.199 -53.1947 135.62 -35.3808 11.5737 26.5476 182.208 PRESSAVG: 3097000 -22.6793 -9.58654 -11.2585 -9.58656 -29.2197 33.7201 -11.2585 33.7201 68.0349 GPRESSAVG: 3097000 -22.2994 -9.59843 -11.2879 -9.4342 -29.7789 33.9123 -11.2403 33.6714 68.2793 TIMING: 3097000 CPU: 8155.32, 0.00260918/step Wall: 8155.32, 0.00260918/step, 5.0031 hours remaining, 213.062500 MB of memory in use. ENERGY: 3097000 616.9894 1863.6437 1825.1352 109.6489 -212866.2852 18266.8182 0.0000 0.0000 34520.3653 -155663.6845 298.8455 -190184.0498 -155570.0040 300.1397 114.7140 145.2984 562436.7062 5.3786 5.4003 PRESSURE: 3098000 43.5567 23.9587 -110.645 23.9584 -147.67 -47.8757 -110.646 -47.8754 95.5202 GPRESSURE: 3098000 83.7273 -58.8667 -161.216 22.4209 -120.504 -121.41 -85.0567 9.12481 138.049 PRESSAVG: 3098000 -13.6784 2.69542 -16.3655 2.69544 8.4357 -41.0271 -16.3655 -41.0271 -13.1848 GPRESSAVG: 3098000 -13.718 2.25814 -16.3347 3.04233 8.72593 -41.2065 -16.7667 -40.5832 -13.4235 TIMING: 3098000 CPU: 8157.9, 0.00258552/step Wall: 8157.9, 0.00258552/step, 4.95702 hours remaining, 213.261719 MB of memory in use. ENERGY: 3098000 630.9229 1840.9564 1820.6212 99.0403 -212745.4247 18050.0217 0.0000 0.0000 34554.6214 -155749.2408 299.1420 -190303.8622 -155651.3025 299.4489 -2.8644 33.7574 561705.8373 -6.1425 -6.1385 PRESSURE: 3099000 -246.346 -81.3182 -14.1377 -81.3181 -250.514 -115.517 -14.1374 -115.516 -33.862 GPRESSURE: 3099000 -222.821 -150.532 -29.946 -78.4143 -205.604 -80.5074 79.0172 -141.477 -7.54498 PRESSAVG: 3099000 20.3016 25.0217 -4.99382 25.0217 -3.88866 -8.11185 -4.9938 -8.11184 -12.1534 GPRESSAVG: 3099000 20.0555 25.4241 -5.06799 24.5644 -3.7556 -8.26262 -4.65221 -8.18619 -12.162 TIMING: 3099000 CPU: 8160.49, 0.00258686/step Wall: 8160.49, 0.00258686/step, 4.95887 hours remaining, 213.261719 MB of memory in use. ENERGY: 3099000 622.3440 1891.1469 1839.3995 98.4162 -212559.9453 17870.4177 0.0000 0.0000 34531.8979 -155706.3232 298.9453 -190238.2211 -155612.5638 299.2350 -176.9072 -145.3234 563914.9871 1.4198 1.3793 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3100000 WRITING COORDINATES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3100000 64.2131 119.613 -16.4977 119.614 22.4055 -1.04974 -16.4985 -1.04941 161.982 GPRESSURE: 3100000 62.3726 92.2459 26.8067 96.2508 96.6963 62.0511 16.2168 -3.51885 187.339 PRESSAVG: 3100000 8.60547 -5.01658 -12.6307 -5.01659 -22.8823 -18.5664 -12.6307 -18.5665 23.1391 GPRESSAVG: 3100000 8.87592 -5.11863 -12.0916 -4.96115 -23.0632 -18.3389 -12.8236 -18.7019 23.0325 TIMING: 3100000 CPU: 8163.12, 0.00263354/step Wall: 8163.12, 0.00263354/step, 5.04762 hours remaining, 213.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100000 652.9575 1886.0673 1861.4599 112.4605 -213045.8033 18221.4433 0.0000 0.0000 34752.6153 -155558.7994 300.8561 -190311.4147 -155459.4660 299.7873 82.8669 115.4694 560033.8060 2.9541 2.9484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100000 LDB: ============= START OF LOAD BALANCING ============== 8167.26 LDB: ============== END OF LOAD BALANCING =============== 8167.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8167.27 LDB: ============= START OF LOAD BALANCING ============== 8167.53 LDB: Largest compute 5797 load 0.026743 is 22.2% of average load 0.120285 LDB: Average compute 0.001364 is 1.1% of average load 0.120285 LDB: TIME 8167.53 LOAD: AVG 0.120285 MAX 0.166896 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 8167.53 LOAD: AVG 0.120285 MAX 0.166896 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: TIME 8167.53 LOAD: AVG 0.120285 MAX 0.166896 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8167.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8167.54 PRESSURE: 3101000 -1.50301 57.7766 -62.5774 57.7763 -170.427 -18.9558 -62.5783 -18.9562 -177.35 GPRESSURE: 3101000 -25.7288 110.04 3.91071 -19.6746 -85.2119 20.0222 -71.0244 -156.594 -148.249 PRESSAVG: 3101000 5.21686 -31.355 -9.67507 -31.355 -16.7219 -28.6659 -9.67505 -28.6659 14.0592 GPRESSAVG: 3101000 5.46707 -31.3126 -9.97917 -31.324 -16.6238 -28.5317 -9.60728 -28.6538 13.7406 TIMING: 3101000 CPU: 8165.74, 0.00261055/step Wall: 8165.74, 0.00261055/step, 5.00282 hours remaining, 212.355469 MB of memory in use. ENERGY: 3101000 632.0887 1960.7570 1831.0266 112.6882 -212616.9193 17956.3477 0.0000 0.0000 34515.6606 -155608.3505 298.8047 -190124.0111 -155517.7420 300.1837 -116.4267 -86.3965 562380.3650 0.8514 0.8613 PRESSURE: 3102000 -74.6095 -118.923 7.76202 -118.923 -218.481 95.9837 7.76122 95.9842 102.431 GPRESSURE: 3102000 -42.9698 -116.915 26.5626 -242.291 -171.597 125.242 111.409 122.073 117.231 PRESSAVG: 3102000 -4.53993 0.630848 -7.97215 0.630879 10.7271 5.11988 -7.97216 5.11984 1.7274 GPRESSAVG: 3102000 -4.86905 0.779129 -7.89908 0.473661 10.7455 4.75151 -7.81206 5.78812 1.87602 TIMING: 3102000 CPU: 8168.33, 0.00259133/step Wall: 8168.33, 0.00259133/step, 4.96527 hours remaining, 212.355469 MB of memory in use. ENERGY: 3102000 626.3706 1890.5576 1868.2636 108.6276 -212908.1489 18223.7981 0.0000 0.0000 34571.6134 -155618.9178 299.2891 -190190.5313 -155519.0175 299.2304 -63.5532 -32.4454 563363.6385 2.6382 2.5842 PRESSURE: 3103000 31.3667 -44.1697 26.8695 -44.1695 114.551 -15.0371 26.8713 -15.0362 277.902 GPRESSURE: 3103000 103.918 -88.2939 -60.9747 56.491 160.503 -27.1753 61.1253 -23.801 246.101 PRESSAVG: 3103000 -4.12879 8.0282 -0.305453 8.02824 -1.15268 11.4802 -0.305462 11.4802 11.2906 GPRESSAVG: 3103000 -4.1355 7.85595 -0.446267 8.48608 -1.19015 11.8213 -0.497894 11.075 11.3509 TIMING: 3103000 CPU: 8170.92, 0.00259375/step Wall: 8170.92, 0.00259375/step, 4.96919 hours remaining, 212.355469 MB of memory in use. ENERGY: 3103000 661.4922 1902.3149 1871.3586 106.4101 -213192.4497 18405.7312 0.0000 0.0000 34593.6850 -155651.4576 299.4802 -190245.1426 -155560.2501 299.7856 141.2735 170.1744 562008.7055 2.0031 2.0084 PRESSURE: 3104000 222.12 -47.2992 -34.4968 -47.299 70.9759 -41.7141 -34.4976 -41.7123 262.044 GPRESSURE: 3104000 249.803 -46.3772 -160.372 -31.4453 76.1113 -14.8984 -35.3244 8.55236 327.453 PRESSAVG: 3104000 28.5775 -3.40312 16.03 -3.40311 -18.6635 -9.14396 16.03 -9.14396 6.82654 GPRESSAVG: 3104000 28.208 -3.22233 15.8559 -4.01556 -18.6099 -9.21708 16.3546 -8.98402 7.06997 TIMING: 3104000 CPU: 8173.51, 0.00259311/step Wall: 8173.51, 0.00259311/step, 4.96725 hours remaining, 212.355469 MB of memory in use. ENERGY: 3104000 630.3486 1879.4494 1826.8027 104.2760 -213578.0504 18620.3573 0.0000 0.0000 34546.1158 -155970.7007 299.0684 -190516.8164 -155885.8186 298.6843 185.0466 217.7892 560749.6321 5.5802 5.5560 LDB: ============= START OF LOAD BALANCING ============== 8177.66 LDB: ============== END OF LOAD BALANCING =============== 8177.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8177.66 LDB: ============= START OF LOAD BALANCING ============== 8177.92 LDB: Largest compute 5797 load 0.027109 is 22.5% of average load 0.120316 LDB: Average compute 0.001361 is 1.1% of average load 0.120316 LDB: TIME 8177.92 LOAD: AVG 0.120316 MAX 0.165853 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.016 MB LDB: TIME 8177.92 LOAD: AVG 0.120316 MAX 0.165853 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: TIME 8177.92 LOAD: AVG 0.120316 MAX 0.165853 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: ============== END OF LOAD BALANCING =============== 8177.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8177.93 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3105000 WRITING COORDINATES TO RESTART FILE AT STEP 3105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3105000 -320.221 -121.076 -95.0022 -121.077 -232.881 -68.3781 -95.0025 -68.378 -157.377 GPRESSURE: 3105000 -273.378 -132.848 -56.4684 -71.9375 -181.849 -39.2591 -125.37 -30.9448 -149.489 PRESSAVG: 3105000 24.1309 1.81617 -4.20707 1.81618 5.20106 -8.48438 -4.20705 -8.48441 -8.47053 GPRESSAVG: 3105000 24.6441 1.44665 -3.72538 2.00621 5.45809 -8.96457 -4.63438 -8.06549 -8.95031 TIMING: 3105000 CPU: 8176.15, 0.00263998/step Wall: 8176.15, 0.00263998/step, 5.05629 hours remaining, 211.578125 MB of memory in use. ENERGY: 3105000 617.8962 1909.0066 1834.0235 112.7789 -212654.1247 17896.6987 0.0000 0.0000 34530.8269 -155752.8941 298.9360 -190283.7210 -155649.5200 299.2141 -236.8266 -201.5719 564063.6611 6.9538 7.0506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3105000 PRESSURE: 3106000 -253.496 47.0388 -33.449 47.0387 -136.05 71.3064 -33.4483 71.305 -159.183 GPRESSURE: 3106000 -278.051 7.70575 -55.3577 39.9347 -92.5895 89.5203 -69.8662 92.4068 -83.1147 PRESSAVG: 3106000 38.4949 -9.07621 15.7492 -9.0762 0.667358 -30.2862 15.7492 -30.2862 -10.9282 GPRESSAVG: 3106000 38.5774 -9.20206 15.3419 -8.94762 0.280579 -30.1143 15.6295 -30.562 -10.5987 TIMING: 3106000 CPU: 8178.75, 0.00259552/step Wall: 8178.75, 0.00259552/step, 4.97041 hours remaining, 211.578125 MB of memory in use. ENERGY: 3106000 648.4007 1890.9049 1847.6999 110.6063 -212455.5255 17835.7217 0.0000 0.0000 34544.6826 -155577.5095 299.0560 -190122.1921 -155486.1121 298.9387 -182.9097 -151.2516 563806.3823 9.4114 9.4198 PRESSURE: 3107000 -66.376 14.3742 98.648 14.3731 -115.779 154.161 98.648 154.16 33.8101 GPRESSURE: 3107000 -69.5631 5.8632 45.9197 -26.8973 -51.3798 138.757 59.2417 134.472 65.5969 PRESSAVG: 3107000 -1.99326 -8.54285 11.8101 -8.54284 -11.5693 30.5538 11.8101 30.5538 16.1659 GPRESSAVG: 3107000 -1.95652 -8.2783 11.9876 -8.53664 -11.725 31.0237 12.2734 30.2308 16.2501 TIMING: 3107000 CPU: 8181.34, 0.00259451/step Wall: 8181.34, 0.00259451/step, 4.96776 hours remaining, 211.578125 MB of memory in use. ENERGY: 3107000 627.4251 1862.6720 1817.0216 116.2023 -212767.6806 18052.8997 0.0000 0.0000 34565.9468 -155725.5132 299.2401 -190291.4600 -155629.3279 299.1000 -49.4483 -18.4487 562259.8011 0.8678 0.8562 PRESSURE: 3108000 -266.498 -121.735 49.6101 -121.736 -85.6442 114.867 49.6097 114.867 -207.07 GPRESSURE: 3108000 -261.262 -113.109 13.0555 -45.9351 -54.8651 138.847 59.6664 42.6133 -137.31 PRESSAVG: 3108000 -8.38802 -14.0637 -1.63017 -14.0637 4.60813 14.3488 -1.63016 14.3488 3.02238 GPRESSAVG: 3108000 -8.29798 -13.7299 -1.45881 -13.9591 4.85472 13.9278 -1.81615 14.7232 2.93819 TIMING: 3108000 CPU: 8183.94, 0.00259576/step Wall: 8183.94, 0.00259576/step, 4.96945 hours remaining, 211.578125 MB of memory in use. ENERGY: 3108000 655.2297 1893.0768 1843.1173 111.3053 -212689.8062 17915.4365 0.0000 0.0000 34491.3809 -155780.2597 298.5945 -190271.6406 -155695.1011 299.0364 -186.4042 -151.1458 562529.2450 -0.2525 -0.1684 LDB: ============= START OF LOAD BALANCING ============== 8188.08 LDB: ============== END OF LOAD BALANCING =============== 8188.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8188.08 LDB: ============= START OF LOAD BALANCING ============== 8188.34 LDB: Largest compute 5797 load 0.026415 is 21.9% of average load 0.120359 LDB: Average compute 0.001356 is 1.1% of average load 0.120359 LDB: TIME 8188.35 LOAD: AVG 0.120359 MAX 0.167671 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.078 MB LDB: TIME 8188.35 LOAD: AVG 0.120359 MAX 0.167671 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.258 MB LDB: TIME 8188.35 LOAD: AVG 0.120359 MAX 0.167671 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8188.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8188.36 PRESSURE: 3109000 -341.402 -44.7014 116.275 -44.7015 -219.329 74.6213 116.275 74.6234 -94.9217 GPRESSURE: 3109000 -294.209 16.9522 126.641 -105.887 -189.359 31.1795 156.115 -39.989 -72.6332 PRESSAVG: 3109000 4.99399 -15.5423 -7.28881 -15.5423 -30.509 -16.7798 -7.28883 -16.7798 32.8744 GPRESSAVG: 3109000 5.08519 -15.5118 -7.03848 -15.7264 -30.3172 -16.753 -7.44695 -17.0497 32.8569 TIMING: 3109000 CPU: 8186.55, 0.00260606/step Wall: 8186.55, 0.00260606/step, 4.98844 hours remaining, 212.156250 MB of memory in use. ENERGY: 3109000 641.9000 1940.9621 1861.1187 111.4029 -212852.6356 17914.7361 0.0000 0.0000 34703.9010 -155678.6148 300.4343 -190382.5159 -155590.0012 299.5190 -218.5510 -185.4003 562638.3234 2.4531 2.5416 PRESSURE: 3110000 443.652 -7.25529 32.1887 -7.25562 425.913 162.567 32.1883 162.566 32.5495 GPRESSURE: 3110000 491.626 -16.6075 -31.9024 -9.28378 428.739 111.842 10.5873 146.936 77.38 PRESSAVG: 3110000 27.1867 -8.76455 -9.81975 -8.76459 2.15836 -18.3227 -9.81973 -18.3226 -28.5619 GPRESSAVG: 3110000 27.4276 -9.11834 -9.92262 -9.01141 1.86817 -18.1011 -9.68181 -18.2248 -28.603 TIMING: 3110000 CPU: 8189.14, 0.00259738/step Wall: 8189.14, 0.00259738/step, 4.97109 hours remaining, 212.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110000 634.8629 1891.7692 1854.2792 104.9122 -213648.3719 18822.0813 0.0000 0.0000 34576.4493 -155764.0178 299.3310 -190340.4671 -155671.9070 299.2435 300.7047 332.5817 561220.3607 0.2610 0.2309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3110000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3110000 WRITING COORDINATES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3111000 -142.195 -21.7614 129.795 -21.7616 -6.55436 -46.2526 129.795 -46.2523 108.751 GPRESSURE: 3111000 -93.8416 28.2293 174.321 -168.447 79.9188 -99.1621 69.2803 23.9998 77.2564 PRESSAVG: 3111000 -28.2424 -3.45015 42.9438 -3.45017 23.0731 41.966 42.9438 41.966 23.4448 GPRESSAVG: 3111000 -28.5627 -3.27281 42.7114 -3.33285 23.185 41.5537 43.2549 42.4109 23.5454 TIMING: 3111000 CPU: 8191.75, 0.00261104/step Wall: 8191.75, 0.00261104/step, 4.99652 hours remaining, 212.484375 MB of memory in use. ENERGY: 3111000 646.9145 1887.8551 1851.6627 115.9156 -212705.4843 18100.0856 0.0000 0.0000 34801.9433 -155301.1076 301.2831 -190103.0509 -155205.1959 299.6340 -13.3328 21.1112 561951.5991 6.0918 6.0559 PRESSURE: 3112000 -165.937 -166.109 148.534 -166.11 128.536 -33.5054 148.534 -33.5055 -178.794 GPRESSURE: 3112000 -161.738 -162.423 150.615 -142.529 185.805 -52.4492 181.989 -7.47223 -152.904 PRESSAVG: 3112000 3.14024 -47.2842 33.9762 -47.2842 5.23507 -0.319441 33.9762 -0.31948 -7.55936 GPRESSAVG: 3112000 2.84969 -47.3169 33.8222 -47.0653 5.3846 -0.0932991 33.8172 -1.02832 -7.30837 TIMING: 3112000 CPU: 8194.34, 0.00258902/step Wall: 8194.34, 0.00258902/step, 4.95366 hours remaining, 212.484375 MB of memory in use. ENERGY: 3112000 632.6787 1881.3893 1855.0905 103.7166 -212328.8377 17922.8608 0.0000 0.0000 34714.9063 -155218.1955 300.5296 -189933.1018 -155116.0202 300.6208 -72.0650 -42.9461 563449.8945 0.2720 0.3086 LDB: ============= START OF LOAD BALANCING ============== 8198.49 LDB: ============== END OF LOAD BALANCING =============== 8198.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8198.49 LDB: ============= START OF LOAD BALANCING ============== 8198.75 LDB: Largest compute 5797 load 0.025229 is 21.0% of average load 0.120231 LDB: Average compute 0.001351 is 1.1% of average load 0.120231 LDB: TIME 8198.75 LOAD: AVG 0.120231 MAX 0.167543 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 8198.75 LOAD: AVG 0.120231 MAX 0.167543 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 8198.75 LOAD: AVG 0.120231 MAX 0.167543 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8198.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8198.76 PRESSURE: 3113000 67.8503 -28.1476 -175.338 -28.1487 -91.0533 102.631 -175.337 102.63 95.5399 GPRESSURE: 3113000 117.285 -2.03307 -122.689 -23.2779 -75.736 61.1073 -164.126 132.59 126.556 PRESSAVG: 3113000 -2.43302 -32.0408 14.0244 -32.0409 15.8733 9.89833 14.0244 9.89834 -10.7702 GPRESSAVG: 3113000 -2.32609 -31.9577 14.3742 -32.2566 15.8684 10.1415 14.2463 10.3408 -10.8582 TIMING: 3113000 CPU: 8196.95, 0.0026104/step Wall: 8196.95, 0.0026104/step, 4.99384 hours remaining, 211.578125 MB of memory in use. ENERGY: 3113000 602.2038 1879.7426 1861.0388 106.2900 -212813.6909 18160.3040 0.0000 0.0000 34590.2350 -155613.8766 299.4503 -190204.1116 -155516.7101 300.1092 24.1123 56.0351 560635.1595 0.8900 0.8947 PRESSURE: 3114000 -178.844 10.5772 -65.5738 10.5771 -53.8329 57.6021 -65.5749 57.6016 -216.029 GPRESSURE: 3114000 -206.518 -26.5957 -126.123 16.2862 26.9441 53.9629 -55.432 56.8473 -161.345 PRESSAVG: 3114000 15.176 -0.0654792 6.22815 -0.06544 -49.3959 17.3291 6.22813 17.329 49.0793 GPRESSAVG: 3114000 15.4388 -0.233289 5.76126 0.620441 -49.366 17.5522 5.88243 16.5816 49.22 TIMING: 3114000 CPU: 8199.55, 0.00259627/step Wall: 8199.55, 0.00259627/step, 4.96609 hours remaining, 211.578125 MB of memory in use. ENERGY: 3114000 653.5433 1910.6698 1839.6126 100.6121 -212833.0290 18002.0968 0.0000 0.0000 34690.4938 -155636.0006 300.3183 -190326.4944 -155545.5371 299.4169 -149.5684 -113.6397 561844.9631 4.9532 5.0976 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3115000 WRITING COORDINATES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3115000 36.81 105.527 -171.23 105.527 85.9461 -200.664 -171.231 -200.664 247.295 GPRESSURE: 3115000 42.6527 144.521 -131.262 147.67 120.412 -259.449 -167.703 -180.154 308.589 PRESSAVG: 3115000 9.7459 -3.38281 16.2332 -3.3828 2.98361 -32.518 16.2332 -32.5181 -25.9877 GPRESSAVG: 3115000 9.7211 -3.13458 16.3827 -3.83111 3.04097 -32.8497 16.5138 -32.2283 -25.9627 TIMING: 3115000 CPU: 8202.21, 0.00266025/step Wall: 8202.21, 0.00266025/step, 5.08773 hours remaining, 211.632812 MB of memory in use. ENERGY: 3115000 666.3145 1868.4962 1855.1484 109.4705 -212929.9292 18276.9885 0.0000 0.0000 34433.6090 -155719.9020 298.0944 -190153.5110 -155632.3230 299.2008 123.3502 157.2181 561902.4572 -4.4194 -4.4002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3115000 PRESSURE: 3116000 -348.51 -91.2335 44.7577 -91.2339 -373.949 -89.8342 44.7579 -89.8337 -247.149 GPRESSURE: 3116000 -309.538 -130.216 13.7926 -104.712 -338.666 -132.376 41.3835 -137.822 -222.936 PRESSAVG: 3116000 12.4713 -22.4758 -14.8649 -22.4758 -3.35673 19.6043 -14.8649 19.6042 -3.37817 GPRESSAVG: 3116000 12.6028 -22.1971 -14.5191 -22.4639 -3.60843 19.7227 -14.9792 19.8044 -3.09886 TIMING: 3116000 CPU: 8204.81, 0.00260145/step Wall: 8204.81, 0.00260145/step, 4.97454 hours remaining, 211.632812 MB of memory in use. ENERGY: 3116000 609.1619 1931.6010 1832.3932 105.8990 -212396.5270 17625.8477 0.0000 0.0000 34463.5092 -155828.1151 298.3532 -190291.6242 -155735.7015 299.2893 -323.2028 -290.3800 563399.4679 1.9121 1.9652 LDB: ============= START OF LOAD BALANCING ============== 8208.95 LDB: ============== END OF LOAD BALANCING =============== 8208.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8208.95 LDB: ============= START OF LOAD BALANCING ============== 8209.21 LDB: Largest compute 5797 load 0.024462 is 20.3% of average load 0.120359 LDB: Average compute 0.001359 is 1.1% of average load 0.120359 LDB: TIME 8209.22 LOAD: AVG 0.120359 MAX 0.168217 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.566 MB LDB: TIME 8209.22 LOAD: AVG 0.120359 MAX 0.168217 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.582 MB LDB: TIME 8209.22 LOAD: AVG 0.120359 MAX 0.168217 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8209.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8209.22 PRESSURE: 3117000 -319.09 -111.282 -29.8971 -111.283 -346.637 139.399 -29.8965 139.398 -86.6919 GPRESSURE: 3117000 -216.411 -69.6758 -144.067 -139.04 -307.187 110.689 -61.282 129.421 -123.72 PRESSAVG: 3117000 51.0008 0.460528 -13.3249 0.460503 -22.5248 -13.8059 -13.3249 -13.8059 -21.6358 GPRESSAVG: 3117000 50.9261 0.0184879 -13.4633 0.959429 -22.272 -14.3692 -13.335 -13.8001 -21.9693 TIMING: 3117000 CPU: 8207.42, 0.00260449/step Wall: 8207.42, 0.00260449/step, 4.97964 hours remaining, 211.527344 MB of memory in use. ENERGY: 3117000 638.8490 1936.3712 1875.2428 117.1789 -213082.5089 17852.6458 0.0000 0.0000 34376.3390 -156285.8822 297.5986 -190662.2212 -156186.5416 298.4737 -250.8065 -215.7726 561497.6707 2.2801 2.2283 PRESSURE: 3118000 57.5829 18.6811 -46.8896 18.6805 125.434 82.1963 -46.8888 82.1955 -57.8882 GPRESSURE: 3118000 75.236 -72.0275 33.417 38.9573 151.579 76.387 -130.829 102.558 3.58616 PRESSAVG: 3118000 3.91153 13.6674 25.6186 13.6673 12.5905 -9.36579 25.6186 -9.36581 -20.8129 GPRESSAVG: 3118000 4.01421 13.4094 25.6409 13.3536 12.6926 -8.83621 25.8731 -9.68268 -20.8227 TIMING: 3118000 CPU: 8210, 0.00258898/step Wall: 8210, 0.00258898/step, 4.94927 hours remaining, 211.527344 MB of memory in use. ENERGY: 3118000 617.0981 1902.6650 1822.8435 116.7792 -213076.8154 18081.3915 0.0000 0.0000 34372.0027 -156164.0355 297.5611 -190536.0382 -156066.2444 298.0808 41.7095 76.8004 560989.2355 -1.4370 -1.3720 PRESSURE: 3119000 1.17542 -13.4298 -107.903 -13.4281 12.9646 -148.319 -107.903 -148.32 -273.309 GPRESSURE: 3119000 90.4706 18.2547 -37.3824 -41.0034 2.69799 -49.9788 -147.554 -193.434 -254.706 PRESSAVG: 3119000 -0.267793 -5.73227 19.5985 -5.73227 -7.48952 -15.0224 19.5985 -15.0224 -10.9479 GPRESSAVG: 3119000 -0.1962 -5.55856 19.8593 -5.68122 -7.61109 -15.2813 19.6499 -14.6103 -11.0468 TIMING: 3119000 CPU: 8212.6, 0.00259075/step Wall: 8212.6, 0.00259075/step, 4.95194 hours remaining, 211.527344 MB of memory in use. ENERGY: 3119000 640.0988 1866.6119 1820.8632 102.5435 -212895.0771 17909.1424 0.0000 0.0000 34681.3177 -155874.4997 300.2388 -190555.8173 -155779.4766 298.3523 -86.3897 -53.8458 560899.6714 -6.2351 -6.2847 PRESSURE: 3120000 -57.7682 169.147 -187.942 169.148 -224.576 -58.9736 -187.942 -58.973 45.1283 GPRESSURE: 3120000 -1.78921 205.356 -221.762 159.69 -222.666 -80.692 -165.8 -17.5016 88.5444 PRESSAVG: 3120000 22.7454 36.4093 -17.9699 36.4093 -26.5266 10.8952 -17.9699 10.8952 11.6299 GPRESSAVG: 3120000 22.7 36.3068 -18.3514 36.4678 -26.5943 10.9021 -17.6763 10.6679 11.8447 TIMING: 3120000 CPU: 8215.19, 0.00259245/step Wall: 8215.19, 0.00259245/step, 4.95446 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120000 649.5670 1876.1764 1824.7091 111.5957 -213523.3691 18398.7831 0.0000 0.0000 34554.1645 -156108.3734 299.1381 -190662.5378 -156008.8236 298.5618 -79.0719 -45.3036 562089.0478 2.6163 2.6501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3120000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3120000 WRITING COORDINATES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8222.53 LDB: ============== END OF LOAD BALANCING =============== 8222.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8222.53 LDB: ============= START OF LOAD BALANCING ============== 8222.79 LDB: Largest compute 5797 load 0.025174 is 20.9% of average load 0.120206 LDB: Average compute 0.001360 is 1.1% of average load 0.120206 LDB: TIME 8222.8 LOAD: AVG 0.120206 MAX 0.16856 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 8222.8 LOAD: AVG 0.120206 MAX 0.16856 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 8222.8 LOAD: AVG 0.120206 MAX 0.16856 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 8222.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8222.8 PRESSURE: 3121000 -77.4179 35.4207 60.4321 35.4198 292.089 -77.022 60.431 -77.0208 210.349 GPRESSURE: 3121000 -25.5178 89.7601 25.3133 -2.09846 370.344 -83.5426 70.5161 -43.2895 174.207 PRESSAVG: 3121000 13.4758 -7.93896 15.4972 -7.93898 -23.4492 -9.03796 15.4972 -9.03798 2.01692 GPRESSAVG: 3121000 13.4383 -7.75715 15.7944 -8.27557 -23.5863 -8.96457 15.2875 -8.78213 2.10635 TIMING: 3121000 CPU: 8220.99, 0.00580421/step Wall: 8220.99, 0.00580421/step, 11.0909 hours remaining, 211.527344 MB of memory in use. ENERGY: 3121000 670.7151 1879.8510 1862.2598 101.7700 -212773.2517 18211.3064 0.0000 0.0000 34347.6426 -155699.7070 297.3502 -190047.3495 -155608.2009 298.6577 141.6733 173.0110 560346.5578 -2.6522 -2.6806 PRESSURE: 3122000 -88.6851 67.9609 -33.1535 67.9607 168.115 25.4552 -33.1534 25.4569 -41.3387 GPRESSURE: 3122000 -28.2171 93.9516 -48.0027 124.051 148.606 30.0418 9.82224 -27.6067 9.50896 PRESSAVG: 3122000 -13.0696 16.8686 -3.66041 16.8687 -1.10481 8.45428 -3.66045 8.4543 4.89252 GPRESSAVG: 3122000 -12.8298 16.5935 -3.98404 17.5241 -1.37391 7.84922 -3.30983 8.1267 4.70487 TIMING: 3122000 CPU: 8223.58, 0.00258452/step Wall: 8223.58, 0.00258452/step, 4.93787 hours remaining, 211.527344 MB of memory in use. ENERGY: 3122000 665.2129 1914.6670 1857.8901 107.6650 -213004.2504 18185.5834 0.0000 0.0000 34282.9414 -155990.2906 296.7901 -190273.2320 -155899.0731 298.8769 12.6969 43.2994 562726.9089 -3.0940 -3.1663 PRESSURE: 3123000 27.8032 -60.5945 22.6657 -60.5942 -13.6149 91.0108 22.6667 91.0109 78.5034 GPRESSURE: 3123000 53.7185 -52.7814 84.3994 -95.6449 2.24385 110.802 57.3554 50.1468 140.072 PRESSAVG: 3123000 2.99185 -11.2754 -18.0299 -11.2754 -0.873691 11.1528 -18.0298 11.1527 13.921 GPRESSAVG: 3123000 2.81101 -11.35 -18.2498 -11.5602 -0.654919 11.3822 -18.1641 11.3621 13.8611 TIMING: 3123000 CPU: 8226.17, 0.00259596/step Wall: 8226.17, 0.00259596/step, 4.959 hours remaining, 211.527344 MB of memory in use. ENERGY: 3123000 649.0479 1884.6586 1845.9580 115.2178 -212496.2153 17944.5822 0.0000 0.0000 34636.9458 -155419.8049 299.8547 -190056.7508 -155333.2559 298.9226 30.8972 65.3448 561171.0002 5.3464 5.3390 PRESSURE: 3124000 92.2659 20.2161 24.7319 20.2162 -8.94202 32.5021 24.7327 32.5031 17.3327 GPRESSURE: 3124000 94.9829 -0.478112 34.3911 30.1711 82.6052 38.7118 30.4925 63.7826 20.1129 PRESSAVG: 3124000 11.336 -3.04265 -24.7083 -3.04264 -3.24096 20.313 -24.7083 20.313 -0.254798 GPRESSAVG: 3124000 11.3122 -3.11021 -24.7997 -3.1836 -2.99384 20.5603 -24.4022 20.1709 -0.231042 TIMING: 3124000 CPU: 8228.77, 0.00259267/step Wall: 8228.77, 0.00259267/step, 4.95201 hours remaining, 211.785156 MB of memory in use. ENERGY: 3124000 662.1041 1938.4132 1852.8086 95.6079 -213129.1324 18393.9609 0.0000 0.0000 34707.2508 -155478.9869 300.4633 -190186.2377 -155388.5502 299.9545 33.5522 65.9004 563801.2297 2.6134 2.6958 LDB: ============= START OF LOAD BALANCING ============== 8232.9 LDB: ============== END OF LOAD BALANCING =============== 8232.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8232.91 LDB: ============= START OF LOAD BALANCING ============== 8233.17 LDB: Largest compute 5797 load 0.026130 is 21.7% of average load 0.120290 LDB: Average compute 0.001361 is 1.1% of average load 0.120290 LDB: TIME 8233.17 LOAD: AVG 0.12029 MAX 0.169565 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 8233.17 LOAD: AVG 0.12029 MAX 0.169565 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.855 MB LDB: TIME 8233.17 LOAD: AVG 0.12029 MAX 0.169565 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.855 MB LDB: ============== END OF LOAD BALANCING =============== 8233.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8233.18 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3125000 WRITING COORDINATES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3125000 109.318 33.2965 67.7066 33.296 -71.1511 44.8537 67.7075 44.8544 -23.2411 GPRESSURE: 3125000 130.254 -108.153 25.4904 25.9974 -5.26927 72.4564 70.3272 -14.1334 -13.5525 PRESSAVG: 3125000 -46.1033 13.8821 4.96021 13.8821 11.2215 -21.192 4.96025 -21.192 24.9006 GPRESSAVG: 3125000 -46.0764 13.6907 5.12362 13.6814 10.8894 -21.2342 4.62383 -21.2419 24.9232 TIMING: 3125000 CPU: 8231.96, 0.00319685/step Wall: 8231.96, 0.00319685/step, 6.1051 hours remaining, 213.132812 MB of memory in use. ENERGY: 3125000 622.9111 1873.2475 1860.9429 109.0761 -212808.7056 18144.2788 0.0000 0.0000 34614.7851 -155583.4642 299.6629 -190198.2493 -155491.2229 299.2523 4.9752 37.1442 563894.3515 -3.3271 -3.4213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3125000 PRESSURE: 3126000 -110.08 76.1506 92.6074 76.1504 166.87 -188.147 92.6067 -188.146 -152.839 GPRESSURE: 3126000 -104.916 7.81217 80.5116 111.353 110.159 -171.567 74.7283 -204.364 4.12129 PRESSAVG: 3126000 -6.62468 26.6681 10.676 26.668 8.26671 -10.2533 10.6759 -10.2533 -6.11981 GPRESSAVG: 3126000 -6.74364 27.1841 10.2511 26.5992 8.1903 -10.3403 11.077 -10.4871 -5.98012 TIMING: 3126000 CPU: 8234.57, 0.00260836/step Wall: 8234.57, 0.00260836/step, 4.98052 hours remaining, 213.132812 MB of memory in use. ENERGY: 3126000 625.8962 1934.8054 1838.5926 110.5668 -212691.7469 18160.9210 0.0000 0.0000 34715.3866 -155305.5783 300.5338 -190020.9649 -155216.9960 300.3819 -32.0163 3.1213 561879.6870 -1.4926 -1.5112 PRESSURE: 3127000 62.9491 127.241 57.4936 127.241 135.848 -33.1898 57.4938 -33.1899 -43.9478 GPRESSURE: 3127000 137.871 109.765 -16.8842 160.732 197.95 -3.07109 56.0042 -28.7942 -85.1758 PRESSAVG: 3127000 2.65587 35.1322 48.8226 35.1322 0.319742 15.743 48.8226 15.743 -13.7692 GPRESSAVG: 3127000 2.3195 35.0365 48.751 34.9074 0.25181 15.5585 48.528 16.2721 -13.7736 TIMING: 3127000 CPU: 8237.16, 0.00259154/step Wall: 8237.16, 0.00259154/step, 4.94769 hours remaining, 213.132812 MB of memory in use. ENERGY: 3127000 661.9618 1956.6555 1819.7060 97.8540 -212640.9182 18259.5942 0.0000 0.0000 34677.3325 -155167.8142 300.2043 -189845.1467 -155079.7986 300.3804 51.6165 83.5484 564228.9057 -3.5979 -3.7341 PRESSURE: 3128000 294.469 85.8811 49.3817 85.8811 -95.5807 25.6944 49.3807 25.6942 32.505 GPRESSURE: 3128000 263.061 71.6816 72.4676 86.464 -3.81054 -8.90818 117.236 67.3828 71.4517 PRESSAVG: 3128000 -12.4656 2.78997 35.6543 2.78996 21.7282 -4.59309 35.6543 -4.59304 5.72528 GPRESSAVG: 3128000 -12.3252 2.70636 36.1239 2.77207 21.7825 -5.06833 35.9161 -4.70729 5.46373 TIMING: 3128000 CPU: 8239.75, 0.0025832/step Wall: 8239.75, 0.0025832/step, 4.93104 hours remaining, 213.132812 MB of memory in use. ENERGY: 3128000 618.8555 1967.4637 1844.7038 102.8237 -212765.7300 18189.0646 0.0000 0.0000 34561.7865 -155481.0322 299.2040 -190042.8187 -155385.5590 300.6326 77.1310 110.2341 561874.4300 4.9960 4.9737 LDB: ============= START OF LOAD BALANCING ============== 8243.88 LDB: ============== END OF LOAD BALANCING =============== 8243.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8243.89 LDB: ============= START OF LOAD BALANCING ============== 8244.14 LDB: Largest compute 5797 load 0.025729 is 21.4% of average load 0.120318 LDB: Average compute 0.001354 is 1.1% of average load 0.120318 LDB: TIME 8244.15 LOAD: AVG 0.120318 MAX 0.168057 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.035 MB LDB: TIME 8244.15 LOAD: AVG 0.120318 MAX 0.168057 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: TIME 8244.15 LOAD: AVG 0.120318 MAX 0.168057 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: ============== END OF LOAD BALANCING =============== 8244.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8244.16 PRESSURE: 3129000 21.3275 126.941 34.5894 126.941 246.435 97.5119 34.5899 97.5118 -82.3989 GPRESSURE: 3129000 13.2122 189.511 103 185.807 291.636 163.748 -31.0621 185.239 -27.093 PRESSAVG: 3129000 26.6206 2.30188 -5.78637 2.30188 -14.9344 -29.5467 -5.78641 -29.5467 -12.5175 GPRESSAVG: 3129000 26.3646 2.06428 -5.93019 2.5305 -15.0197 -29.1164 -6.086 -30.1311 -11.9728 TIMING: 3129000 CPU: 8242.36, 0.00261033/step Wall: 8242.36, 0.00261033/step, 4.9821 hours remaining, 210.882812 MB of memory in use. ENERGY: 3129000 627.8440 1879.6293 1857.1662 107.1610 -213185.2147 18339.3963 0.0000 0.0000 34931.2403 -155442.7776 302.4024 -190374.0179 -155346.5917 299.9382 61.7878 92.5851 561574.9790 -0.2771 -0.2093 PRESSURE: 3130000 118.685 -68.2236 -83.5467 -68.2231 -1.29477 -81.6487 -83.5481 -81.6501 -0.91741 GPRESSURE: 3130000 199.92 -80.4074 -156.832 -67.9603 -16.0437 -14.8584 -33.2798 -11.4965 23.1925 PRESSAVG: 3130000 -31.4786 1.36716 -3.96069 1.36714 31.7462 4.51998 -3.96072 4.51998 2.75497 GPRESSAVG: 3130000 -31.2495 1.45465 -4.40757 1.10391 31.618 4.91516 -3.39854 4.77132 2.70346 TIMING: 3130000 CPU: 8244.95, 0.00259731/step Wall: 8244.95, 0.00259732/step, 4.95654 hours remaining, 211.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130000 663.0372 1920.8974 1817.3410 100.8375 -212807.3798 18119.8999 0.0000 0.0000 34778.1428 -155407.2242 301.0771 -190185.3670 -155318.8847 299.8506 38.8241 69.0230 561845.4181 1.0075 1.0240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3130000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3130000 WRITING COORDINATES TO RESTART FILE AT STEP 3130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3131000 15.8569 -19.7779 144.768 -19.7777 243.731 -136.831 144.77 -136.831 -110.588 GPRESSURE: 3131000 91.1602 69.737 94.4214 -59.5824 229.298 -174.282 127.741 -95.2191 -75.5735 PRESSAVG: 3131000 -12.5359 16.8212 -0.772299 16.8212 19.5212 -26.0068 -0.772295 -26.0067 -14.2432 GPRESSAVG: 3131000 -12.4854 17.3058 -0.982206 16.8308 19.5297 -26.1357 -0.782345 -25.8874 -14.3414 TIMING: 3131000 CPU: 8247.63, 0.00267849/step Wall: 8247.63, 0.00267849/step, 5.11071 hours remaining, 211.082031 MB of memory in use. ENERGY: 3131000 632.3067 1872.9260 1845.8961 114.8919 -213003.8862 18390.5871 0.0000 0.0000 34746.8507 -155400.4276 300.8062 -190147.2783 -155315.3360 299.5430 49.6665 81.6282 562865.6631 -2.4193 -2.4324 PRESSURE: 3132000 -74.4431 -140.821 16.3462 -140.82 -111.962 -64.0609 16.3469 -64.0601 -246.84 GPRESSURE: 3132000 -66.3362 -141.46 103.028 -141.62 -69.3382 -26.3452 -4.8823 -164.281 -194.184 PRESSAVG: 3132000 -14.9649 -6.4226 -26.938 -6.42256 -5.06612 -36.9371 -26.938 -36.9371 -0.596305 GPRESSAVG: 3132000 -15.2864 -6.92047 -26.4343 -6.2211 -4.92513 -36.5218 -27.3852 -37.1973 -0.486835 TIMING: 3132000 CPU: 8250.22, 0.00259184/step Wall: 8250.22, 0.00259184/step, 4.94466 hours remaining, 211.082031 MB of memory in use. ENERGY: 3132000 647.5089 1903.1948 1851.7268 110.8341 -212164.3994 17866.4552 0.0000 0.0000 34554.4774 -155230.2022 299.1408 -189784.6795 -155134.5255 300.3356 -144.4149 -109.9527 563796.6080 -6.8758 -6.8994 LDB: ============= START OF LOAD BALANCING ============== 8254.37 LDB: ============== END OF LOAD BALANCING =============== 8254.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8254.37 LDB: ============= START OF LOAD BALANCING ============== 8254.63 LDB: Largest compute 5797 load 0.027234 is 22.6% of average load 0.120249 LDB: Average compute 0.001354 is 1.1% of average load 0.120249 LDB: TIME 8254.63 LOAD: AVG 0.120249 MAX 0.1683 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 8254.63 LOAD: AVG 0.120249 MAX 0.1683 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 8254.63 LOAD: AVG 0.120249 MAX 0.1683 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 8254.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8254.64 PRESSURE: 3133000 -216.16 -58.9505 -65.512 -58.9518 -59.7484 -35.6979 -65.512 -35.6971 -172.765 GPRESSURE: 3133000 -138.376 -5.90469 4.33504 -61.0202 -52.7368 -66.0354 -134.152 -90.8942 -158.612 PRESSAVG: 3133000 25.3983 -31.4744 3.15515 -31.4744 -22.2016 -2.57997 3.15516 -2.57997 -1.71483 GPRESSAVG: 3133000 25.8532 -31.4299 2.7278 -31.1289 -22.5595 -2.70123 3.27524 -2.25369 -1.64868 TIMING: 3133000 CPU: 8252.83, 0.00260918/step Wall: 8252.83, 0.00260918/step, 4.97701 hours remaining, 211.585938 MB of memory in use. ENERGY: 3133000 655.2438 1860.7392 1832.0853 106.9263 -212805.1965 18080.8639 0.0000 0.0000 34755.1843 -155514.1536 300.8783 -190269.3379 -155425.8934 299.9746 -149.5579 -116.5751 564324.7259 0.4940 0.5483 PRESSURE: 3134000 117.567 26.6881 68.1737 26.6892 -183.814 106.458 68.1731 106.459 -234.674 GPRESSURE: 3134000 155.041 52.0611 89.4647 -58.2996 -166.879 75.7376 129.814 104.935 -188.556 PRESSAVG: 3134000 4.61461 -15.1738 9.25771 -15.1738 -5.16804 23.3687 9.25771 23.3687 6.80508 GPRESSAVG: 3134000 4.65561 -14.8095 9.83795 -15.8077 -5.22406 23.1029 9.02467 23.6759 6.59442 TIMING: 3134000 CPU: 8255.42, 0.00258872/step Wall: 8255.42, 0.00258872/step, 4.93727 hours remaining, 211.656250 MB of memory in use. ENERGY: 3134000 666.5344 1956.5748 1838.0217 93.1425 -212540.4371 18031.9875 0.0000 0.0000 34547.2428 -155406.9332 299.0781 -189954.1760 -155312.2884 300.3460 -100.3072 -66.7979 562296.3721 2.0839 2.0087 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3135000 WRITING COORDINATES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3135000 190.938 69.8132 -63.1227 69.8116 -8.48038 2.39219 -63.1227 2.39128 124.174 GPRESSURE: 3135000 200.53 63.4053 -60.0009 94.8886 42.2376 20.5736 -42.5156 -15.0533 164.201 PRESSAVG: 3135000 0.506176 -11.2323 3.51555 -11.2323 17.5495 23.5069 3.51558 23.5069 -7.34623 GPRESSAVG: 3135000 0.133947 -11.5255 3.04792 -11.0262 17.5726 23.9714 3.8532 23.4816 -7.05831 TIMING: 3135000 CPU: 8258.04, 0.00261413/step Wall: 8258.04, 0.00261413/step, 4.98501 hours remaining, 211.656250 MB of memory in use. ENERGY: 3135000 616.3416 1858.6673 1823.8664 101.0022 -213476.1747 18418.1121 0.0000 0.0000 34533.6554 -156124.5297 298.9605 -190658.1851 -156033.8055 299.6515 102.2104 135.6560 560531.9935 3.5698 3.5494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3135000 PRESSURE: 3136000 -84.6832 -75.491 -64.0073 -75.4915 -21.2328 -30.6303 -64.0069 -30.6306 216.699 GPRESSURE: 3136000 -51.5311 -6.71569 -147.885 -104.709 34.2373 -33.1651 -34.39 -49.2943 236.17 PRESSAVG: 3136000 13.8354 -8.52638 13.0691 -8.52637 -25.0295 -7.80964 13.0691 -7.80966 24.8873 GPRESSAVG: 3136000 14.0297 -8.44818 13.2757 -8.62283 -25.1602 -8.50246 12.6278 -7.39194 24.8425 TIMING: 3136000 CPU: 8260.64, 0.00260071/step Wall: 8260.64, 0.00260071/step, 4.95869 hours remaining, 211.656250 MB of memory in use. ENERGY: 3136000 604.5529 1854.9129 1872.9666 99.1192 -212768.8950 18180.5878 0.0000 0.0000 34399.5715 -155757.1840 297.7997 -190156.7556 -155668.8075 298.7334 36.9275 72.9587 562570.7874 4.5644 4.5707 LDB: ============= START OF LOAD BALANCING ============== 8264.78 LDB: ============== END OF LOAD BALANCING =============== 8264.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8264.78 LDB: ============= START OF LOAD BALANCING ============== 8265.04 LDB: Largest compute 5797 load 0.027062 is 22.5% of average load 0.120345 LDB: Average compute 0.001365 is 1.1% of average load 0.120345 LDB: TIME 8265.05 LOAD: AVG 0.120345 MAX 0.168212 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 8265.05 LOAD: AVG 0.120345 MAX 0.168212 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 8265.05 LOAD: AVG 0.120345 MAX 0.168212 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8265.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8265.05 PRESSURE: 3137000 111.195 4.65401 -98.4769 4.65264 -151.342 -40.0207 -98.4768 -40.0199 -156.289 GPRESSURE: 3137000 151.632 -43.6422 -142.904 59.8319 -84.07 -33.1163 -74.0664 -26.0818 -153.97 PRESSAVG: 3137000 10.5136 -12.3722 -2.06009 -12.3721 -22.2009 31.9579 -2.06011 31.958 16.4647 GPRESSAVG: 3137000 10.4326 -12.6669 -2.26107 -11.9604 -21.9315 32.3915 -1.51671 31.5054 16.2464 TIMING: 3137000 CPU: 8263.25, 0.00261878/step Wall: 8263.25, 0.00261878/step, 4.99241 hours remaining, 211.015625 MB of memory in use. ENERGY: 3137000 644.3830 1918.2509 1851.4837 108.6008 -212904.8549 18044.6465 0.0000 0.0000 34596.6353 -155740.8546 299.5057 -190337.4899 -155650.2859 299.4405 -65.4788 -28.8025 561663.2583 1.5925 1.5825 PRESSURE: 3138000 -126.982 143.871 160.914 143.87 -187.604 -34.7539 160.914 -34.7551 43.6201 GPRESSURE: 3138000 -61.9235 127.305 131.604 80.2874 -147.51 -28.382 125.765 93.5881 28.5368 PRESSAVG: 3138000 28.3324 8.86747 -5.39223 8.86741 -19.3875 -12.4841 -5.39224 -12.4841 2.24435 GPRESSAVG: 3138000 28.5547 9.23621 -4.77675 8.32807 -19.5194 -12.3125 -5.56057 -12.5763 2.24198 TIMING: 3138000 CPU: 8265.86, 0.00260577/step Wall: 8265.86, 0.00260577/step, 4.96688 hours remaining, 211.015625 MB of memory in use. ENERGY: 3138000 636.8637 1843.3034 1870.0635 102.2859 -213028.8026 17994.9394 0.0000 0.0000 34589.1088 -155992.2380 299.4406 -190581.3468 -155905.0629 299.0394 -90.3220 -60.2988 560437.0209 3.7297 3.7591 PRESSURE: 3139000 126.624 51.8593 -67.0594 51.8596 -171.821 6.45538 -67.0599 6.45617 15.9316 GPRESSURE: 3139000 133.018 26.1622 -45.1216 28.4606 -122.862 42.0437 -105.248 -46.0319 65.849 PRESSAVG: 3139000 11.363 16.9574 18.3104 16.9574 -13.7609 -4.0805 18.3104 -4.08044 21.705 GPRESSAVG: 3139000 11.4364 17.0749 17.5449 16.7105 -13.6728 -4.168 18.2748 -4.51711 21.6557 TIMING: 3139000 CPU: 8268.46, 0.00260427/step Wall: 8268.46, 0.00260427/step, 4.9633 hours remaining, 211.015625 MB of memory in use. ENERGY: 3139000 630.6960 1886.9109 1838.6720 111.6063 -213045.8142 18113.0579 0.0000 0.0000 34590.7309 -155874.1402 299.4546 -190464.8711 -155779.5553 299.2604 -9.7550 25.3348 560242.7737 6.4357 6.4731 PRESSURE: 3140000 126.951 141.382 129.854 141.38 -20.665 209.671 129.854 209.672 75.3602 GPRESSURE: 3140000 179.169 76.6654 101.815 184.739 0.957143 159.993 85.6129 220.775 99.3947 PRESSAVG: 3140000 -4.69214 10.9138 -32.4022 10.9137 -8.02567 -22.0736 -32.4022 -22.0736 18.6316 GPRESSAVG: 3140000 -4.51622 10.7577 -32.3338 10.8938 -8.20876 -21.8114 -32.3139 -21.9024 18.7074 TIMING: 3140000 CPU: 8271.07, 0.00260407/step Wall: 8271.07, 0.00260407/step, 4.9622 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140000 609.8586 1886.4735 1830.2606 107.3038 -213136.7051 18366.6440 0.0000 0.0000 34497.0029 -155839.1617 298.6432 -190336.1646 -155742.7574 299.1312 60.5487 93.1738 562779.6068 1.9713 1.9941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3140000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3140000 WRITING COORDINATES TO RESTART FILE AT STEP 3140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8275.23 LDB: ============== END OF LOAD BALANCING =============== 8275.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8275.24 LDB: ============= START OF LOAD BALANCING ============== 8275.5 LDB: Largest compute 5797 load 0.024766 is 20.6% of average load 0.120301 LDB: Average compute 0.001359 is 1.1% of average load 0.120301 LDB: TIME 8275.5 LOAD: AVG 0.120301 MAX 0.166387 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 8275.5 LOAD: AVG 0.120301 MAX 0.166387 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 8275.5 LOAD: AVG 0.120301 MAX 0.166387 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8275.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8275.51 PRESSURE: 3141000 -50.385 -56.2578 144.977 -56.2568 -68.064 -205.846 144.976 -205.844 -73.1075 GPRESSURE: 3141000 -31.4197 -89.5042 102.351 -58.3793 -19.1368 -231.617 171.515 -165.76 -49.876 PRESSAVG: 3141000 23.8921 -5.59117 28.9696 -5.59112 -8.06539 8.94572 28.9696 8.9457 -28.448 GPRESSAVG: 3141000 23.4965 -5.56679 28.8849 -5.45521 -7.74537 8.64385 29.2569 9.08133 -28.4229 TIMING: 3141000 CPU: 8273.71, 0.00263746/step Wall: 8273.71, 0.00263746/step, 5.02509 hours remaining, 213.066406 MB of memory in use. ENERGY: 3141000 626.7544 1905.7098 1853.3884 110.8878 -212883.7487 18155.7141 0.0000 0.0000 34273.0353 -155958.2589 296.7043 -190231.2942 -155864.3402 299.3751 -63.8521 -33.4775 561852.3068 -4.2071 -4.2239 PRESSURE: 3142000 -159.676 -171.774 68.3315 -171.774 -141.418 -58.0129 68.3311 -58.0113 178.9 GPRESSURE: 3142000 -116.554 -211.479 33.4046 -232.919 -101.911 -99.115 34.5832 -35.8152 187.077 PRESSAVG: 3142000 -30.7261 -11.0029 -11.3755 -11.0029 39.2999 7.2245 -11.3755 7.22448 -1.04002 GPRESSAVG: 3142000 -30.4514 -10.8117 -11.4397 -11.0064 39.0483 6.98464 -11.4022 7.28754 -0.78744 TIMING: 3142000 CPU: 8276.3, 0.00259618/step Wall: 8276.3, 0.00259618/step, 4.94572 hours remaining, 213.066406 MB of memory in use. ENERGY: 3142000 606.2369 1905.1624 1847.2466 104.2408 -212997.0317 18011.7032 0.0000 0.0000 34580.3797 -155942.0621 299.3650 -190522.4417 -155836.1219 298.2016 -40.7313 -10.4627 563054.6180 2.5113 2.6032 PRESSURE: 3143000 229.494 92.0561 132.907 92.0563 331.351 -7.37763 132.908 -7.37744 286.341 GPRESSURE: 3143000 278.759 -23.9314 124.704 246.445 390.087 68.5429 171.048 -12.6321 283.409 PRESSAVG: 3143000 -26.8336 -8.94113 11.2115 -8.94112 3.2202 4.32277 11.2115 4.32281 31.6762 GPRESSAVG: 3143000 -26.7211 -9.24927 11.3291 -8.73188 3.2854 4.5177 10.9746 4.55813 31.6125 TIMING: 3143000 CPU: 8278.9, 0.0025934/step Wall: 8278.9, 0.0025934/step, 4.93971 hours remaining, 213.066406 MB of memory in use. ENERGY: 3143000 664.0224 1856.0702 1858.5905 104.6239 -213719.4391 18830.6006 0.0000 0.0000 34492.5034 -155913.0281 298.6043 -190405.5315 -155822.2681 298.3839 282.3953 317.4184 560664.3721 2.6876 2.7256 PRESSURE: 3144000 231.449 -84.4959 128.914 -84.4962 13.5449 -77.7574 128.914 -77.7579 -55.4748 GPRESSURE: 3144000 243.803 -147.006 174.261 -58.7756 51.1483 -68.4671 37.1298 -69.1389 -5.34063 PRESSAVG: 3144000 24.0529 -27.6468 -16.6964 -27.6468 -26.8632 8.24512 -16.6964 8.24515 3.59156 GPRESSAVG: 3144000 24.1612 -27.7435 -16.7503 -27.4449 -26.5755 8.04516 -16.7965 8.19981 3.34744 TIMING: 3144000 CPU: 8281.49, 0.00259827/step Wall: 8281.49, 0.00259827/step, 4.94826 hours remaining, 213.066406 MB of memory in use. ENERGY: 3144000 639.2655 1863.0483 1859.3274 107.2882 -213165.5435 18300.0011 0.0000 0.0000 34670.6505 -155725.9626 300.1465 -190396.6131 -155631.7184 298.5041 63.1730 96.5368 561485.9607 0.2604 0.3110 LDB: ============= START OF LOAD BALANCING ============== 8285.64 LDB: ============== END OF LOAD BALANCING =============== 8285.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8285.64 LDB: ============= START OF LOAD BALANCING ============== 8285.9 LDB: Largest compute 5797 load 0.026376 is 21.9% of average load 0.120341 LDB: Average compute 0.001356 is 1.1% of average load 0.120341 LDB: TIME 8285.9 LOAD: AVG 0.120341 MAX 0.16741 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.707 MB LDB: TIME 8285.9 LOAD: AVG 0.120341 MAX 0.16741 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.707 MB LDB: TIME 8285.9 LOAD: AVG 0.120341 MAX 0.16741 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.707 MB LDB: ============== END OF LOAD BALANCING =============== 8285.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8285.91 PRESSURE: 3145000 47.6933 -59.3844 129.51 -59.3856 201.986 -100.981 129.51 -100.98 -90.3159 GPRESSURE: 3145000 118.35 -90.9039 154.806 -69.509 225.348 -118.165 136.145 -117.047 -88.5515 PRESSAVG: 3145000 15.6386 -23.5072 -3.18423 -23.5072 13.0491 1.12815 -3.18424 1.12809 -32.4015 GPRESSAVG: 3145000 15.2675 -23.3171 -3.60454 -23.828 12.9303 0.911074 -2.73438 0.361201 -31.8938 TIMING: 3145000 CPU: 8284.11, 0.0026175/step Wall: 8284.11, 0.0026175/step, 4.98416 hours remaining, 211.257812 MB of memory in use. ENERGY: 3145000 642.1610 1915.5568 1890.3190 108.9844 -213012.1370 18300.7903 0.0000 0.0000 34366.8763 -155787.4491 297.5167 -190154.3254 -155690.0656 299.0605 53.1211 85.0491 562048.3104 -1.2379 -1.2320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3145000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3145000 WRITING COORDINATES TO RESTART FILE AT STEP 3145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3146000 -149.684 11.8046 136.811 11.8049 -490.236 -76.0236 136.812 -76.023 -316.65 GPRESSURE: 3146000 -179.97 23.6176 147.547 3.39035 -440.869 -52.4335 45.4924 -97.3058 -229.772 PRESSAVG: 3146000 19.3987 5.77333 22.5815 5.77331 6.45444 19.6281 22.5815 19.6281 -23.4148 GPRESSAVG: 3146000 19.4214 6.2974 22.9442 5.91324 6.57285 20.1203 22.5075 19.6998 -23.2402 TIMING: 3146000 CPU: 8286.83, 0.00271806/step Wall: 8286.83, 0.00271806/step, 5.17488 hours remaining, 211.460938 MB of memory in use. ENERGY: 3146000 665.0917 1894.1146 1867.2612 103.2993 -212576.2437 17709.2348 0.0000 0.0000 34434.7582 -155902.4838 298.1043 -190337.2421 -155804.0511 298.5741 -318.8567 -283.5370 563218.5055 0.8128 0.9180 PRESSURE: 3147000 272.804 40.955 129.368 40.9566 275.536 26.3673 129.37 26.3668 187.414 GPRESSURE: 3147000 276.677 50.6147 155.928 20.8024 304.718 -15.2208 103.803 -2.6977 258.641 PRESSAVG: 3147000 -30.9999 13.6528 -11.2763 13.6528 43.2927 -16.2483 -11.2763 -16.2483 -27.8116 GPRESSAVG: 3147000 -30.7762 13.7324 -11.1171 13.4642 43.2209 -16.3547 -11.2916 -16.3238 -27.8635 TIMING: 3147000 CPU: 8289.43, 0.00259862/step Wall: 8289.43, 0.00259862/step, 4.94675 hours remaining, 211.460938 MB of memory in use. ENERGY: 3147000 592.8306 1946.6551 1876.7530 115.2267 -213267.5553 18445.0864 0.0000 0.0000 34642.0736 -155648.9299 299.8991 -190291.0035 -155567.2873 298.6931 245.2516 280.0121 561709.9439 -5.1729 -5.1396 PRESSURE: 3148000 -47.9801 58.7929 -33.1355 58.7933 -36.3364 -131.337 -33.135 -131.338 36.385 GPRESSURE: 3148000 8.20032 46.4097 -17.5612 83.2759 27.7004 -69.9458 -101.679 -123.203 29.3399 PRESSAVG: 3148000 -32.8587 -5.05938 -32.7914 -5.0594 37.8667 -25.5194 -32.7914 -25.5194 -5.92261 GPRESSAVG: 3148000 -32.7503 -5.71313 -33.2591 -4.98236 37.5734 -25.5313 -32.8062 -24.9648 -5.81619 TIMING: 3148000 CPU: 8292.03, 0.0026053/step Wall: 8292.03, 0.0026053/step, 4.95875 hours remaining, 211.460938 MB of memory in use. ENERGY: 3148000 609.4517 1834.6332 1867.0865 115.2250 -213122.9575 18345.0869 0.0000 0.0000 34588.4567 -155763.0176 299.4349 -190351.4743 -155664.8630 299.5924 -15.9771 21.7469 562915.3453 -0.3049 -0.3310 LDB: ============= START OF LOAD BALANCING ============== 8296.18 LDB: ============== END OF LOAD BALANCING =============== 8296.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8296.18 LDB: ============= START OF LOAD BALANCING ============== 8296.44 LDB: Largest compute 5797 load 0.025557 is 21.2% of average load 0.120340 LDB: Average compute 0.001357 is 1.1% of average load 0.120340 LDB: TIME 8296.45 LOAD: AVG 0.12034 MAX 0.167939 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 8296.45 LOAD: AVG 0.12034 MAX 0.167939 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 8296.45 LOAD: AVG 0.12034 MAX 0.167939 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8296.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8296.45 PRESSURE: 3149000 44.6769 -12.7871 7.36625 -12.7877 185.111 -35.5197 7.3667 -35.5195 4.6352 GPRESSURE: 3149000 53.9376 -48.5342 -1.02811 -61.3366 232.258 -1.17672 -34.0831 -81.2521 49.9933 PRESSAVG: 3149000 -45.9238 1.8653 -36.7903 1.86533 29.9782 -19.1091 -36.7903 -19.1091 17.6697 GPRESSAVG: 3149000 -45.977 2.2638 -36.6269 1.77605 30.3549 -19.2467 -36.8236 -19.7281 17.4767 TIMING: 3149000 CPU: 8294.65, 0.00262148/step Wall: 8294.65, 0.00262148/step, 4.98883 hours remaining, 212.234375 MB of memory in use. ENERGY: 3149000 642.1220 1880.2506 1881.3731 107.6853 -213051.1627 18247.5267 0.0000 0.0000 34745.0151 -155547.1900 300.7903 -190292.2051 -155453.4082 299.3466 78.1412 112.0628 561782.5011 0.5747 0.6182 PRESSURE: 3150000 88.5379 29.232 14.5462 29.2323 -113.348 97.5958 14.5458 97.5954 123.269 GPRESSURE: 3150000 147.349 16.0445 34.8584 11.8109 -17.323 130.1 -2.59072 124.977 58.7032 PRESSAVG: 3150000 -10.7513 -1.16669 -24.2916 -1.16669 11.2588 20.5531 -24.2917 20.5531 1.31144 GPRESSAVG: 3150000 -10.7644 -1.1516 -24.2848 -1.59454 11.3178 21.1073 -24.0258 20.7618 1.49707 TIMING: 3150000 CPU: 8297.25, 0.00259852/step Wall: 8297.25, 0.00259852/step, 4.9444 hours remaining, 212.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3150000 620.4808 1885.7043 1864.5605 111.7993 -212693.5038 18059.5731 0.0000 0.0000 34467.8650 -155683.5208 298.3910 -190151.3858 -155593.5629 299.7076 32.8197 62.9097 560739.3742 0.6063 0.6835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3150000 WRITING VELOCITIES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3150000 WRITING COORDINATES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3151000 -145.859 119.494 -0.591519 119.493 -257.461 -163.045 -0.592754 -163.045 -218.434 GPRESSURE: 3151000 -44.0494 67.1361 48.5439 101.026 -315.612 -146.746 11.8209 -189.398 -173.315 PRESSAVG: 3151000 18.0097 12.2079 2.91204 12.2079 6.85499 -19.6918 2.91204 -19.6918 -6.90452 GPRESSAVG: 3151000 18.1723 12.2147 2.7797 12.9567 7.04053 -20.3412 2.86057 -19.4022 -7.23754 TIMING: 3151000 CPU: 8299.87, 0.00261672/step Wall: 8299.87, 0.00261672/step, 4.97831 hours remaining, 212.500000 MB of memory in use. ENERGY: 3151000 625.3927 1794.5277 1856.7802 104.5744 -212527.5090 18101.2444 0.0000 0.0000 34442.4248 -155602.5647 298.1707 -190044.9895 -155503.7534 299.2052 -207.2511 -177.6591 564739.9769 5.9867 5.9917 PRESSURE: 3152000 1.68174 35.0772 65.6772 35.0768 59.0582 125.428 65.6766 125.428 -142.08 GPRESSURE: 3152000 -29.534 -0.300585 138.136 56.7593 112.108 118.527 69.8622 110.731 -60.1773 PRESSAVG: 3152000 5.80187 -7.0425 12.8462 -7.04249 11.6387 -20.3768 12.8462 -20.3768 -10.7167 GPRESSAVG: 3152000 5.59024 -6.92681 12.9464 -7.44466 11.6953 -20.6476 12.559 -20.3526 -10.3101 TIMING: 3152000 CPU: 8302.47, 0.00260014/step Wall: 8302.47, 0.00260014/step, 4.94604 hours remaining, 212.500000 MB of memory in use. ENERGY: 3152000 634.3343 1835.3490 1879.1439 107.2629 -212896.4596 18177.7667 0.0000 0.0000 34450.0428 -155812.5601 298.2367 -190262.6029 -155711.5804 298.8393 -27.1134 7.4657 562530.3065 2.2413 2.3252 LDB: ============= START OF LOAD BALANCING ============== 8306.62 LDB: ============== END OF LOAD BALANCING =============== 8306.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8306.62 LDB: ============= START OF LOAD BALANCING ============== 8306.88 LDB: Largest compute 5797 load 0.025247 is 21.0% of average load 0.120211 LDB: Average compute 0.001354 is 1.1% of average load 0.120211 LDB: TIME 8306.88 LOAD: AVG 0.120211 MAX 0.169553 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.32 MB LDB: TIME 8306.88 LOAD: AVG 0.120211 MAX 0.169553 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.523 MB LDB: TIME 8306.88 LOAD: AVG 0.120211 MAX 0.169553 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8306.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8306.89 PRESSURE: 3153000 -1.79921 90.2456 80.2373 90.2449 76.8297 32.6686 80.2372 32.6684 195.123 GPRESSURE: 3153000 72.6241 169.071 129.729 139.496 92.097 -57.1832 -24.1666 62.672 202.402 PRESSAVG: 3153000 -9.43007 -29.3557 0.713027 -29.3557 -4.47871 24.3877 0.713037 24.3878 0.0272155 GPRESSAVG: 3153000 -9.33818 -29.4228 0.770408 -29.3729 -4.44377 24.3661 0.820412 24.2064 0.0432097 TIMING: 3153000 CPU: 8305.08, 0.00261377/step Wall: 8305.08, 0.00261377/step, 4.97125 hours remaining, 211.312500 MB of memory in use. ENERGY: 3153000 596.2390 1929.3149 1849.5993 93.9752 -212893.6896 18114.7551 0.0000 0.0000 34348.5428 -155961.2633 297.3580 -190309.8061 -155868.1817 299.1727 90.0511 122.3743 561251.1036 -4.6272 -4.5796 PRESSURE: 3154000 -261.476 -51.8646 113.529 -51.865 -247.431 -15.5826 113.53 -15.5817 -78.8146 GPRESSURE: 3154000 -227.802 -29.4592 87.3827 28.5052 -194.752 -82.1978 -33.6777 66.8546 -72.8488 PRESSAVG: 3154000 11.0678 -11.8563 15.9548 -11.8563 3.95294 16.2198 15.9548 16.2198 -19.8348 GPRESSAVG: 3154000 11.1066 -11.6421 16.218 -11.9171 4.27232 16.3199 16.161 15.8579 -20.0855 TIMING: 3154000 CPU: 8307.68, 0.00259351/step Wall: 8307.68, 0.00259351/step, 4.93199 hours remaining, 211.312500 MB of memory in use. ENERGY: 3154000 623.7094 1909.0995 1862.7674 106.1998 -212715.5807 17981.8021 0.0000 0.0000 34507.0959 -155724.9067 298.7306 -190232.0026 -155626.7901 298.7844 -195.9072 -165.1342 562517.5776 -1.6047 -1.5688 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3155000 WRITING COORDINATES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3155000 43.1141 -126.19 99.2198 -126.19 130.485 136.31 99.2199 136.31 5.18471 GPRESSURE: 3155000 105.164 -118.55 75.5952 -115.449 169.304 81.499 88.4116 41.4114 3.35203 PRESSAVG: 3155000 40.7039 -20.638 -9.87254 -20.638 -2.16906 -1.83818 -9.87256 -1.83815 -32.1139 GPRESSAVG: 3155000 40.5971 -20.478 -9.98946 -20.6717 -2.23649 -1.40856 -9.72659 -1.68634 -31.956 TIMING: 3155000 CPU: 8310.29, 0.00261617/step Wall: 8310.29, 0.00261617/step, 4.97435 hours remaining, 211.437500 MB of memory in use. ENERGY: 3155000 591.5540 1877.1137 1856.3575 96.8405 -212891.3937 18191.3596 0.0000 0.0000 34700.3660 -155577.8025 300.4037 -190278.1685 -155486.5256 299.7794 59.5945 92.6067 562241.9533 2.1403 2.1349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3155000 WRITING VELOCITIES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3156000 -175.873 79.7421 -68.7716 79.7429 332.543 -122.373 -68.7713 -122.374 -33.9153 GPRESSURE: 3156000 -110.298 99.2945 -19.9879 -20.7012 371.251 -14.99 -74.1397 -145.614 -29.2847 PRESSAVG: 3156000 -16.3208 -27.7734 16.3841 -27.7733 9.85769 31.4745 16.3842 31.4745 -10.3845 GPRESSAVG: 3156000 -16.0243 -28.126 16.9129 -27.378 9.80797 31.5456 16.2042 31.2639 -10.6203 TIMING: 3156000 CPU: 8312.89, 0.00259787/step Wall: 8312.89, 0.00259787/step, 4.93885 hours remaining, 211.437500 MB of memory in use. ENERGY: 3156000 640.4552 1834.2442 1864.3559 93.1857 -213316.2901 18320.6463 0.0000 0.0000 34436.7988 -156126.6039 298.1220 -190563.4027 -156036.7777 299.1500 40.9184 77.2228 560967.6017 -5.6159 -5.6122 LDB: ============= START OF LOAD BALANCING ============== 8317.04 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8317.04 LDB: =============== DONE WITH MIGRATION ================ 8317.04 LDB: ============= START OF LOAD BALANCING ============== 8317.3 LDB: Largest compute 5797 load 0.025905 is 21.5% of average load 0.120333 LDB: Average compute 0.001359 is 1.1% of average load 0.120333 LDB: TIME 8317.3 LOAD: AVG 0.120333 MAX 0.167414 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.531 MB LDB: TIME 8317.3 LOAD: AVG 0.120333 MAX 0.167414 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.602 MB LDB: TIME 8317.3 LOAD: AVG 0.120333 MAX 0.167414 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8317.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8317.31 PRESSURE: 3157000 -113.851 89.471 74.9764 89.4713 -38.9691 -20.2485 74.9761 -20.2497 -2.02112 GPRESSURE: 3157000 -54.6977 171.264 38.1414 91.1733 -32.9737 -46.4149 119.913 17.6382 31.4009 PRESSAVG: 3157000 15.6684 14.5408 14.6092 14.5408 -2.93779 -6.23818 14.6092 -6.23815 -7.64717 GPRESSAVG: 3157000 15.5695 14.5508 13.8486 14.0621 -3.04262 -6.7997 14.8373 -5.8162 -7.67738 TIMING: 3157000 CPU: 8315.51, 0.0026196/step Wall: 8315.51, 0.0026196/step, 4.97943 hours remaining, 211.496094 MB of memory in use. ENERGY: 3157000 641.1129 1887.9838 1861.9260 102.2574 -213244.1529 18176.0478 0.0000 0.0000 34608.0419 -155966.7831 299.6045 -190574.8250 -155866.6880 298.6247 -51.6138 -18.7568 563562.1287 1.6945 1.6165 PRESSURE: 3158000 -265.25 -4.81265 93.0036 -4.81166 117.17 57.8975 93.003 57.8991 -102.615 GPRESSURE: 3158000 -229.479 -50.2373 74.1396 -7.49185 107.23 51.9473 131.97 -6.4512 -27.0131 PRESSAVG: 3158000 -9.13472 8.84202 4.59561 8.84204 25.2108 -3.94319 4.59558 -3.94314 -15.0243 GPRESSAVG: 3158000 -9.34072 8.78118 4.62558 9.31219 24.9844 -3.37356 4.61697 -4.31833 -14.7424 TIMING: 3158000 CPU: 8318.11, 0.0026002/step Wall: 8318.11, 0.0026002/step, 4.94183 hours remaining, 211.699219 MB of memory in use. ENERGY: 3158000 621.9006 1872.6314 1851.4331 117.3591 -213181.6263 18238.1700 0.0000 0.0000 34464.4917 -156015.6403 298.3618 -190480.1321 -155923.4759 298.1208 -83.5652 -49.7541 564524.8026 0.3506 0.3004 PRESSURE: 3159000 107.994 48.2471 12.666 48.2462 -156.057 -16.4423 12.6665 -16.4421 70.6744 GPRESSURE: 3159000 117.655 -32.4013 59.2522 98.191 -90.5219 -65.7898 86.7097 77.4195 94.5807 PRESSAVG: 3159000 28.9352 4.43099 -2.12563 4.431 -11.6303 10.0203 -2.1256 10.0202 -28.4533 GPRESSAVG: 3159000 29.1447 4.91469 -1.90301 4.23229 -11.6754 10.0355 -2.28022 10.0049 -28.5424 TIMING: 3159000 CPU: 8320.73, 0.0026161/step Wall: 8320.73, 0.0026161/step, 4.97132 hours remaining, 211.699219 MB of memory in use. ENERGY: 3159000 651.4673 1923.4231 1852.4925 117.5298 -213136.0611 18223.2379 0.0000 0.0000 34485.7739 -155882.1366 298.5460 -190367.9105 -155783.6985 298.2745 7.5372 40.5712 560881.7038 -3.7162 -3.6911 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3160000 WRITING COORDINATES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3160000 -8.14612 112.077 -29.6735 112.076 -195.635 5.41541 -29.6733 5.41631 29.792 GPRESSURE: 3160000 9.48139 165.999 -41.6822 106.185 -175.393 -58.5547 6.90718 72.1342 88.0476 PRESSAVG: 3160000 3.42391 -3.20489 7.85064 -3.20487 26.405 10.9101 7.85061 10.9101 -37.3943 GPRESSAVG: 3160000 3.07804 -3.42882 8.45865 -3.42786 26.6191 10.8395 7.48614 11.0025 -37.4184 TIMING: 3160000 CPU: 8323.59, 0.00286594/step Wall: 8323.59, 0.00286594/step, 5.44529 hours remaining, 211.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160000 621.2537 1843.4641 1888.5963 113.0726 -213054.7166 18121.5133 0.0000 0.0000 34614.3186 -155852.4980 299.6588 -190466.8166 -155767.5397 298.3667 -57.9963 -25.9548 561452.0446 -2.5218 -2.5738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3160000 WRITING VELOCITIES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8327.75 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8327.75 LDB: =============== DONE WITH MIGRATION ================ 8327.75 LDB: ============= START OF LOAD BALANCING ============== 8328.02 LDB: Largest compute 5797 load 0.025707 is 21.4% of average load 0.120313 LDB: Average compute 0.001358 is 1.1% of average load 0.120313 LDB: TIME 8328.02 LOAD: AVG 0.120313 MAX 0.169102 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.898 MB LDB: TIME 8328.02 LOAD: AVG 0.120313 MAX 0.169102 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.898 MB LDB: TIME 8328.02 LOAD: AVG 0.120313 MAX 0.169102 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.898 MB LDB: ============== END OF LOAD BALANCING =============== 8328.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8328.03 PRESSURE: 3161000 42.4583 48.1983 -22.4017 48.1977 52.9214 71.1121 -22.4004 71.1125 -75.2992 GPRESSURE: 3161000 104.014 106.2 -60.0122 -6.7345 83.5243 162.063 -43.7994 81.1255 -69.2109 PRESSAVG: 3161000 -1.78915 -24.0303 -5.27623 -24.0303 1.88108 -15.3068 -5.27624 -15.3068 -15.1696 GPRESSAVG: 3161000 -1.78783 -24.1608 -5.60208 -23.6368 1.67108 -15.0497 -4.76594 -15.5179 -15.0387 TIMING: 3161000 CPU: 8326.23, 0.00263715/step Wall: 8326.23, 0.00263715/step, 5.00986 hours remaining, 213.003906 MB of memory in use. ENERGY: 3161000 653.8711 1818.7564 1840.5324 116.2440 -213062.2913 18208.1039 0.0000 0.0000 34497.7118 -155927.0717 298.6493 -190424.7835 -155833.0102 298.7265 6.6935 39.4423 562827.6135 -5.0259 -5.0518 PRESSURE: 3162000 -34.7482 -5.73986 -139.178 -5.73993 -75.0802 -2.55997 -139.177 -2.55802 -20.5261 GPRESSURE: 3162000 -21.535 30.2906 -202.507 -27.8379 -35.4908 -15.4898 -13.1177 58.1462 25.0413 PRESSAVG: 3162000 -21.2816 15.4808 -16.4101 15.4808 43.1643 26.0067 -16.4101 26.0067 -26.4392 GPRESSAVG: 3162000 -21.3492 15.5499 -16.5164 15.0789 43.0532 25.8194 -16.439 25.8346 -26.3309 TIMING: 3162000 CPU: 8328.83, 0.00260384/step Wall: 8328.83, 0.00260384/step, 4.94584 hours remaining, 213.277344 MB of memory in use. ENERGY: 3162000 652.7548 1879.8867 1866.8568 100.7057 -213125.7646 18222.9415 0.0000 0.0000 34669.5860 -155733.0330 300.1373 -190402.6190 -155637.3875 298.9275 -43.4515 -10.6615 562086.8215 -1.5188 -1.5423 PRESSURE: 3163000 69.4714 -48.2908 55.3335 -48.2914 241.71 62.6135 55.334 62.6139 -195.489 GPRESSURE: 3163000 90.7606 -11.4924 -12.6549 -67.4053 261.601 83.0182 135.536 100.554 -147.492 PRESSAVG: 3163000 36.667 19.4314 0.831241 19.4314 2.50024 22.2137 0.831259 22.2137 -46.0214 GPRESSAVG: 3163000 36.6637 19.0753 0.668975 19.6857 2.52084 22.3863 0.972284 21.8822 -46.105 TIMING: 3163000 CPU: 8331.43, 0.00259642/step Wall: 8331.43, 0.00259642/step, 4.93104 hours remaining, 213.277344 MB of memory in use. ENERGY: 3163000 639.1149 1910.4452 1845.4981 108.2458 -212750.2752 18336.9100 0.0000 0.0000 34380.2778 -155529.7833 297.6327 -189910.0611 -155439.4654 299.2268 38.5641 68.2901 564490.4354 -2.2847 -2.3068 PRESSURE: 3164000 208.423 -147.505 65.0428 -147.506 -13.9188 100.707 65.0416 100.707 69.1691 GPRESSURE: 3164000 213.929 -152.292 8.9459 -209.924 -16.4419 75.1264 93.3094 148.685 166.671 PRESSAVG: 3164000 4.76045 -32.7399 20.1289 -32.7399 25.8462 -8.19621 20.1289 -8.19626 -26.1222 GPRESSAVG: 3164000 4.639 -32.4176 19.9227 -33.14 26.1519 -8.81784 20.1932 -7.18093 -26.3279 TIMING: 3164000 CPU: 8334.02, 0.00259091/step Wall: 8334.02, 0.00259091/step, 4.91985 hours remaining, 213.277344 MB of memory in use. ENERGY: 3164000 669.3917 1910.4273 1850.7113 100.3348 -212677.7511 18295.9825 0.0000 0.0000 34347.9314 -155502.9723 297.3527 -189850.9036 -155407.6949 299.0666 87.8912 121.3859 563397.1654 1.4948 1.4877 LDB: ============= START OF LOAD BALANCING ============== 8338.17 LDB: ============== END OF LOAD BALANCING =============== 8338.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8338.17 LDB: ============= START OF LOAD BALANCING ============== 8338.43 LDB: Largest compute 5797 load 0.024907 is 20.7% of average load 0.120351 LDB: Average compute 0.001353 is 1.1% of average load 0.120351 LDB: TIME 8338.43 LOAD: AVG 0.120351 MAX 0.165271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.598 MB LDB: TIME 8338.43 LOAD: AVG 0.120351 MAX 0.165271 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.672 MB LDB: TIME 8338.43 LOAD: AVG 0.120351 MAX 0.165271 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.672 MB LDB: ============== END OF LOAD BALANCING =============== 8338.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8338.44 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3165000 WRITING COORDINATES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3165000 -19.7948 50.0679 -47.4563 50.0687 71.9164 -61.5489 -47.457 -61.5477 32.829 GPRESSURE: 3165000 1.0348 32.4936 -17.1232 61.8903 141.057 -56.7968 -51.8635 -4.46121 41.4444 PRESSAVG: 3165000 8.50779 17.9325 8.8459 17.9325 0.880087 5.17824 8.84592 5.17827 5.08615 GPRESSAVG: 3165000 8.53726 17.7287 9.01374 17.7095 0.371357 5.74147 8.39922 4.34326 5.268 TIMING: 3165000 CPU: 8336.65, 0.00263276/step Wall: 8336.65, 0.00263276/step, 4.99859 hours remaining, 212.242188 MB of memory in use. ENERGY: 3165000 621.9270 1893.7552 1852.6579 105.4952 -212806.1657 18077.0895 0.0000 0.0000 34761.6812 -155493.5598 300.9345 -190255.2409 -155406.8926 300.1416 28.3169 61.1787 561205.9937 4.8247 4.7255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3165000 WRITING VELOCITIES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3166000 50.1795 -168.954 -55.4618 -168.954 24.2072 -96.5858 -55.4616 -96.5859 -184.408 GPRESSURE: 3166000 75.6795 -124.806 -83.527 -224.438 87.0529 -186.452 -54.4363 -42.1415 -174.274 PRESSAVG: 3166000 22.3398 -13.8782 -0.85215 -13.8782 15.3377 24.8669 -0.852174 24.8669 -41.6574 GPRESSAVG: 3166000 22.1373 -13.7397 -0.809247 -13.6495 15.2554 24.3718 -0.987536 25.3848 -41.3962 TIMING: 3166000 CPU: 8339.26, 0.00260065/step Wall: 8339.26, 0.00260065/step, 4.9369 hours remaining, 212.242188 MB of memory in use. ENERGY: 3166000 656.0138 1836.2434 1836.3425 111.2604 -212761.4069 18111.8516 0.0000 0.0000 34618.4178 -155591.2775 299.6943 -190209.6952 -155492.8438 299.4573 -36.6739 -3.8470 561488.5805 -1.3266 -1.3345 PRESSURE: 3167000 -104.633 -116.827 156.466 -116.827 -188.068 -77.9847 156.466 -77.9845 125.536 GPRESSURE: 3167000 -78.6885 -152.253 140.705 -131.146 -147.464 41.6712 103.821 -123.643 160.353 PRESSAVG: 3167000 23.24 32.2775 -18.5074 32.2775 -22.8189 -2.53451 -18.5074 -2.53447 -3.1738 GPRESSAVG: 3167000 23.2813 32.364 -18.4865 32.5998 -22.3482 -2.32678 -18.6383 -2.73496 -3.65696 TIMING: 3167000 CPU: 8341.85, 0.00259206/step Wall: 8341.85, 0.00259206/step, 4.91988 hours remaining, 212.242188 MB of memory in use. ENERGY: 3167000 649.9228 1912.8367 1851.3891 107.3154 -212928.8712 18322.1075 0.0000 0.0000 34250.5376 -155834.7620 296.5095 -190085.2996 -155740.5376 299.3758 -55.7217 -21.9334 563132.3657 -0.9176 -0.9079 PRESSURE: 3168000 -61.4345 24.3543 175.244 24.3531 180.041 -87.4436 175.246 -87.4438 -93.8791 GPRESSURE: 3168000 -14.94 54.3346 176.065 64.9576 215.218 -198.597 188.495 -57.8932 -76.8477 PRESSAVG: 3168000 -28.5387 9.19053 -7.5191 9.19054 -17.722 -11.0115 -7.51911 -11.0115 45.1173 GPRESSAVG: 3168000 -28.5329 9.07131 -7.35677 9.31103 -17.7557 -11.0904 -7.53348 -10.8897 45.3024 TIMING: 3168000 CPU: 8344.45, 0.00259937/step Wall: 8344.45, 0.00259937/step, 4.93302 hours remaining, 212.242188 MB of memory in use. ENERGY: 3168000 640.5075 1937.7953 1859.4299 99.3295 -213280.7645 18225.6525 0.0000 0.0000 34635.4272 -155882.6226 299.8416 -190518.0498 -155787.3669 298.7195 8.2423 41.1433 560885.2044 -0.3811 -0.3287 LDB: ============= START OF LOAD BALANCING ============== 8348.59 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8348.59 LDB: =============== DONE WITH MIGRATION ================ 8348.59 LDB: ============= START OF LOAD BALANCING ============== 8348.85 LDB: Largest compute 5797 load 0.024886 is 20.7% of average load 0.120245 LDB: Average compute 0.001347 is 1.1% of average load 0.120245 LDB: TIME 8348.86 LOAD: AVG 0.120245 MAX 0.167456 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.27 MB LDB: TIME 8348.86 LOAD: AVG 0.120245 MAX 0.167456 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.336 MB LDB: TIME 8348.86 LOAD: AVG 0.120245 MAX 0.167456 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.336 MB LDB: ============== END OF LOAD BALANCING =============== 8348.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8348.86 PRESSURE: 3169000 -100.237 191.696 58.2805 191.696 -190.228 160.761 58.281 160.76 168.751 GPRESSURE: 3169000 -41.8479 179.36 86.617 123.454 -111.621 183.267 22.0496 73.424 121.531 PRESSAVG: 3169000 -15.8744 -11.7573 -6.06104 -11.7573 44.0145 -4.77204 -6.06106 -4.77205 -11.8902 GPRESSAVG: 3169000 -15.6775 -11.724 -5.99355 -11.8327 43.7629 -4.51556 -5.98229 -4.65521 -11.8279 TIMING: 3169000 CPU: 8347.06, 0.00261579/step Wall: 8347.06, 0.00261579/step, 4.96345 hours remaining, 210.554688 MB of memory in use. ENERGY: 3169000 652.9958 1860.7346 1845.0636 119.1207 -213041.2161 18122.0058 0.0000 0.0000 34785.4099 -155655.8858 301.1400 -190441.2956 -155561.4677 299.3539 -40.5713 -10.6457 561097.6600 5.4167 5.4192 PRESSURE: 3170000 -111.785 -25.949 -1.96337 -25.9484 -141.4 -106.805 -1.96356 -106.805 -119.533 GPRESSURE: 3170000 -46.8698 24.4898 33.8052 -31.3528 -153.095 -155.294 -42.8535 -154.559 -68.5289 PRESSAVG: 3170000 -16.1165 15.2351 -13.865 15.2351 2.63655 15.7316 -13.865 15.7316 0.788884 GPRESSAVG: 3170000 -16.4563 15.3012 -14.3423 15.1666 2.97654 15.9386 -13.4179 15.6141 0.85349 TIMING: 3170000 CPU: 8349.67, 0.00260702/step Wall: 8349.67, 0.00260702/step, 4.94609 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170000 628.2374 1901.4794 1831.7928 122.3683 -212615.5741 18042.3045 0.0000 0.0000 34687.7955 -155401.5961 300.2949 -190089.3917 -155303.1814 300.0562 -124.2393 -89.4978 563228.9961 -4.2304 -4.2088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3170000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3170000 WRITING COORDINATES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3171000 34.6826 -125.817 -16.618 -125.817 69.1153 16.1834 -16.6192 16.1832 83.8377 GPRESSURE: 3171000 28.0066 -179.928 -67.7225 -74.3621 134.164 -28.3052 26.2773 -24.978 134.758 PRESSAVG: 3171000 -17.0417 16.2807 -18.1595 16.2808 1.26325 -17.4787 -18.1596 -17.4787 10.4858 GPRESSAVG: 3171000 -16.7521 16.029 -18.1008 16.3787 1.04444 -17.6853 -18.2737 -17.3361 10.533 TIMING: 3171000 CPU: 8352.29, 0.00262262/step Wall: 8352.29, 0.00262262/step, 4.97497 hours remaining, 210.757812 MB of memory in use. ENERGY: 3171000 613.6861 1868.9946 1865.2670 97.4473 -212590.4798 18105.5654 0.0000 0.0000 34701.6724 -155337.8469 300.4150 -190039.5193 -155244.4379 299.8152 62.5452 98.9762 562510.4552 -1.7642 -1.7249 PRESSURE: 3172000 119.734 5.04114 8.67466 5.04245 -75.7281 -85.5106 8.67551 -85.5119 -174.714 GPRESSURE: 3172000 123.724 -36.355 11.8115 -110.25 -39.1614 -169.815 -46.2755 -88.9963 -118.826 PRESSAVG: 3172000 -11.5062 12.7775 26.5796 12.7775 -15.0671 28.5886 26.5796 28.5886 26.6084 GPRESSAVG: 3172000 -11.6166 12.5956 26.9742 12.7681 -14.9811 28.3298 26.2861 28.6784 26.7042 TIMING: 3172000 CPU: 8354.89, 0.00259754/step Wall: 8354.89, 0.00259754/step, 4.92667 hours remaining, 210.757812 MB of memory in use. ENERGY: 3172000 606.9450 1929.3771 1857.3945 104.8843 -212810.0969 17967.8832 0.0000 0.0000 34634.7885 -155708.8243 299.8360 -190343.6128 -155609.7990 299.8554 -43.5693 -11.4212 562815.0700 0.0117 0.0355 LDB: ============= START OF LOAD BALANCING ============== 8359.04 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8359.04 LDB: =============== DONE WITH MIGRATION ================ 8359.04 LDB: ============= START OF LOAD BALANCING ============== 8359.3 LDB: Largest compute 5797 load 0.025118 is 20.9% of average load 0.120339 LDB: Average compute 0.001352 is 1.1% of average load 0.120339 LDB: TIME 8359.3 LOAD: AVG 0.120339 MAX 0.167252 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 8359.3 LOAD: AVG 0.120339 MAX 0.167252 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 8359.3 LOAD: AVG 0.120339 MAX 0.167252 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 8359.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8359.31 PRESSURE: 3173000 -91.483 80.8487 21.1776 80.849 -27.0011 97.5997 21.1773 97.6007 -46.43 GPRESSURE: 3173000 -58.3204 100.542 -28.6894 75.8994 17.4285 133.471 52.7067 114.348 -33.2327 PRESSAVG: 3173000 4.62365 1.5323 -1.90947 1.5323 -19.1137 -27.2389 -1.90949 -27.2389 20.9305 GPRESSAVG: 3173000 4.74527 1.82684 -2.04899 1.34967 -19.2 -26.9898 -1.44439 -27.5514 20.7126 TIMING: 3173000 CPU: 8357.51, 0.00261995/step Wall: 8357.51, 0.00261995/step, 4.96845 hours remaining, 210.757812 MB of memory in use. ENERGY: 3173000 651.3513 1844.7684 1851.8333 102.5361 -213001.6808 18213.5448 0.0000 0.0000 34516.9964 -155820.6505 298.8163 -190337.6469 -155728.0417 299.4288 -54.9714 -24.7082 563123.9125 2.1468 2.0860 PRESSURE: 3174000 -156.936 53.85 -83.2925 53.8509 255.082 -193.156 -83.2926 -193.156 -147.936 GPRESSURE: 3174000 -163.036 16.9078 -66.9369 -10.6242 295.579 -258.405 -159.744 -95.7911 -70.32 PRESSAVG: 3174000 -16.9919 6.12566 -5.56932 6.12564 17.9388 -6.51383 -5.5693 -6.51381 18.211 GPRESSAVG: 3174000 -17.4809 6.09033 -5.738 5.97963 18.026 -6.89423 -5.93769 -5.6908 18.5821 TIMING: 3174000 CPU: 8360.11, 0.00259766/step Wall: 8360.11, 0.00259766/step, 4.92545 hours remaining, 210.757812 MB of memory in use. ENERGY: 3174000 620.2417 1870.1129 1849.0592 108.4979 -213074.2505 18293.3847 0.0000 0.0000 34571.8299 -155761.1241 299.2910 -190332.9540 -155669.4795 298.9221 -16.5965 20.7409 562672.7214 6.3859 6.3757 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3175000 WRITING COORDINATES TO RESTART FILE AT STEP 3175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3175000 187.407 -31.0007 177.946 -31.0007 -172.138 -163.407 177.946 -163.407 -113.788 GPRESSURE: 3175000 212.467 -46.5803 169.328 -98.5482 -180.02 -64.8997 218.532 -162.188 -29.5731 PRESSAVG: 3175000 -11.1139 -1.51 33.7858 -1.50999 35.7567 -34.751 33.7858 -34.7511 -25.2522 GPRESSAVG: 3175000 -10.8004 -1.83265 33.8319 -0.961985 35.6854 -34.3795 34.0581 -35.3012 -25.3333 TIMING: 3175000 CPU: 8362.79, 0.00268513/step Wall: 8362.79, 0.00268513/step, 5.09056 hours remaining, 210.757812 MB of memory in use. ENERGY: 3175000 628.1886 1908.7474 1857.5846 117.8910 -212693.1419 18001.8715 0.0000 0.0000 34673.8155 -155505.0433 300.1739 -190178.8588 -155406.4042 299.0439 -32.8394 0.9579 560973.7595 -0.2031 -0.1495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3175000 PRESSURE: 3176000 -23.9768 35.6199 31.6295 35.6189 -268.784 -105.022 31.6301 -105.021 152.781 GPRESSURE: 3176000 14.6457 93.8427 -3.84109 -9.41743 -247.509 -135.939 36.7715 -75.2807 181.611 PRESSAVG: 3176000 8.56015 -10.9633 8.71434 -10.9633 4.01228 -49.7848 8.71435 -49.7849 -6.38139 GPRESSAVG: 3176000 8.29559 -11.0874 9.00496 -11.2322 4.14695 -49.7722 8.60383 -49.9238 -6.24404 TIMING: 3176000 CPU: 8365.39, 0.0026011/step Wall: 8365.39, 0.0026011/step, 4.93053 hours remaining, 210.757812 MB of memory in use. ENERGY: 3176000 660.9709 1905.9642 1849.8959 98.1442 -213342.0182 18394.5233 0.0000 0.0000 34651.6068 -155780.9129 299.9816 -190432.5197 -155679.9812 299.6783 -46.6597 -17.0841 563234.3057 2.0637 2.0662 LDB: ============= START OF LOAD BALANCING ============== 8369.53 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8369.53 LDB: =============== DONE WITH MIGRATION ================ 8369.54 LDB: ============= START OF LOAD BALANCING ============== 8369.8 LDB: Largest compute 5797 load 0.025790 is 21.4% of average load 0.120283 LDB: Average compute 0.001354 is 1.1% of average load 0.120283 LDB: TIME 8369.8 LOAD: AVG 0.120283 MAX 0.16644 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 8369.8 LOAD: AVG 0.120283 MAX 0.16644 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 8369.8 LOAD: AVG 0.120283 MAX 0.16644 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8369.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8369.81 PRESSURE: 3177000 -122.217 -1.10025 -24.241 -1.09979 -95.5268 -283.87 -24.2411 -283.871 -77.3652 GPRESSURE: 3177000 -92.5881 36.4846 -43.993 -42.0434 -55.1809 -204.54 -12.8731 -347.68 -51.7702 PRESSAVG: 3177000 -6.1767 -35.4704 -34.9241 -35.4704 -6.06913 -18.7359 -34.9241 -18.7358 10.067 GPRESSAVG: 3177000 -5.96379 -34.8907 -35.1863 -35.2006 -6.30272 -18.3442 -34.7642 -18.663 9.87157 TIMING: 3177000 CPU: 8368, 0.00261048/step Wall: 8368, 0.00261048/step, 4.94759 hours remaining, 210.558594 MB of memory in use. ENERGY: 3177000 630.1069 1775.3042 1872.3806 104.9243 -213264.6745 18111.0020 0.0000 0.0000 34616.0712 -156154.8853 299.6740 -190770.9565 -156061.9724 298.6043 -98.3696 -66.5131 560279.9640 -0.7263 -0.7983 PRESSURE: 3178000 -118.771 -43.593 -7.16734 -43.592 -39.3584 100.607 -7.16708 100.606 -269.787 GPRESSURE: 3178000 -135.617 -54.5176 -62.697 16.643 66.3962 7.97143 -13.7778 116.059 -267.466 PRESSAVG: 3178000 12.2523 -20.4872 11.7829 -20.4872 -26.2659 -31.2683 11.7829 -31.2683 21.4412 GPRESSAVG: 3178000 12.3619 -20.7621 11.8924 -20.3926 -26.2133 -31.7029 11.8112 -31.4916 21.5229 TIMING: 3178000 CPU: 8370.6, 0.00259515/step Wall: 8370.6, 0.00259515/step, 4.91781 hours remaining, 210.558594 MB of memory in use. ENERGY: 3178000 625.9144 1901.6703 1868.7832 107.3299 -212936.7280 18101.4254 0.0000 0.0000 34475.8271 -155855.7779 298.4599 -190331.6049 -155763.6741 298.6255 -142.6388 -112.2289 563142.1239 2.4759 2.5572 PRESSURE: 3179000 20.1143 -172.132 199.796 -172.131 -84.7627 34.1154 199.795 34.1158 -31.2132 GPRESSURE: 3179000 53.2088 -203.575 163.24 -145.099 32.4137 61.4761 192.624 45.4956 -73.65 PRESSAVG: 3179000 17.601 -3.99928 -19.1987 -3.9993 -4.55513 30.7862 -19.1987 30.7862 0.23232 GPRESSAVG: 3179000 17.5638 -3.8225 -19.1285 -3.75616 -4.50549 31.3494 -19.316 31.0866 0.451288 TIMING: 3179000 CPU: 8373.2, 0.00259865/step Wall: 8373.2, 0.00259865/step, 4.92373 hours remaining, 210.558594 MB of memory in use. ENERGY: 3179000 656.0339 1898.8346 1851.4491 95.0618 -213209.4530 18288.1445 0.0000 0.0000 34403.9449 -156015.9842 297.8376 -190419.9291 -155926.7098 298.3700 -31.9539 3.9909 560765.0692 4.4261 4.5032 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3180000 WRITING COORDINATES TO RESTART FILE AT STEP 3180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3180000 -5.12817 50.3287 45.2137 50.328 -138.899 55.7572 45.2143 55.7568 6.38227 GPRESSURE: 3180000 16.5009 1.18026 107.147 113.327 -114.419 46.7004 30.2743 94.4111 63.0705 PRESSAVG: 3180000 -5.34115 -19.1117 -23.4659 -19.1117 -8.57461 27.4126 -23.4659 27.4126 2.94169 GPRESSAVG: 3180000 -5.10783 -18.8116 -23.2677 -19.7559 -8.67577 27.2536 -23.6534 27.4584 3.07143 TIMING: 3180000 CPU: 8375.81, 0.00261511/step Wall: 8375.81, 0.00261511/step, 4.95417 hours remaining, 210.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180000 639.0709 1868.5968 1852.7793 115.6247 -213100.7949 18065.3369 0.0000 0.0000 34587.8067 -155971.5795 299.4293 -190559.3862 -155870.0668 298.4394 -45.8817 -11.6160 561434.0216 -3.6580 -3.5707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3180000 LDB: ============= START OF LOAD BALANCING ============== 8379.95 LDB: ============== END OF LOAD BALANCING =============== 8379.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8379.96 LDB: ============= START OF LOAD BALANCING ============== 8380.22 LDB: Largest compute 5797 load 0.025933 is 21.5% of average load 0.120342 LDB: Average compute 0.001355 is 1.1% of average load 0.120342 LDB: TIME 8380.22 LOAD: AVG 0.120342 MAX 0.168656 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.613 MB LDB: TIME 8380.22 LOAD: AVG 0.120342 MAX 0.168656 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.816 MB LDB: TIME 8380.22 LOAD: AVG 0.120342 MAX 0.168656 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8380.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8380.23 PRESSURE: 3181000 -94.4894 -30.5416 158.838 -30.5396 251.333 -185.628 158.838 -185.629 242.801 GPRESSURE: 3181000 -71.3757 -5.74587 146.129 -1.15786 273.596 -255.464 128.048 -128.743 300.205 PRESSAVG: 3181000 3.16955 7.37521 1.49728 7.37516 -18.0926 22.0358 1.49721 22.0358 21.6842 GPRESSAVG: 3181000 3.2817 6.96707 1.77237 7.5647 -18.2121 22.0097 1.45634 21.8992 21.6823 TIMING: 3181000 CPU: 8378.42, 0.00260632/step Wall: 8378.42, 0.00260632/step, 4.9368 hours remaining, 212.996094 MB of memory in use. ENERGY: 3181000 655.1110 1862.7824 1855.1041 111.4758 -213207.5559 18369.2527 0.0000 0.0000 34486.5903 -155867.2396 298.5531 -190353.8298 -155777.1070 298.6075 133.2150 167.4751 561245.5433 2.2537 2.2506 PRESSURE: 3182000 67.6637 148.299 -129.338 148.3 -214.409 108.778 -129.337 108.779 -101.053 GPRESSURE: 3182000 173.52 123.151 -133.692 165.189 -261.049 68.9539 -33.8853 158.217 -79.5572 PRESSAVG: 3182000 31.9658 -7.09947 -5.29085 -7.09949 2.4589 -29.3671 -5.29081 -29.3671 -21.1081 GPRESSAVG: 3182000 31.9829 -7.40876 -5.56537 -6.86572 2.51442 -29.3748 -4.84781 -29.3977 -21.257 TIMING: 3182000 CPU: 8381.02, 0.00259645/step Wall: 8381.02, 0.00259645/step, 4.91739 hours remaining, 213.066406 MB of memory in use. ENERGY: 3182000 614.9819 1905.0322 1843.6944 102.2136 -212939.2026 18050.5476 0.0000 0.0000 34633.7461 -155788.9869 299.8270 -190422.7330 -155690.6009 298.3670 -82.5993 -55.6955 561012.6699 4.4389 4.4134 PRESSURE: 3183000 -165.938 139.883 20.5231 139.884 -132.203 12.0993 20.5225 12.0997 -105.941 GPRESSURE: 3183000 -107.467 120.228 45.069 51.845 -127.475 -21.0468 -9.90389 55.285 -85.3342 PRESSAVG: 3183000 2.81984 -25.8936 1.09712 -25.8936 0.366851 0.347576 1.09712 0.347567 -0.668691 GPRESSAVG: 3183000 2.80222 -25.6458 1.18716 -25.9976 0.251439 -0.0892668 0.412167 0.732528 -0.534108 TIMING: 3183000 CPU: 8383.61, 0.0025896/step Wall: 8383.61, 0.0025896/step, 4.90369 hours remaining, 213.066406 MB of memory in use. ENERGY: 3183000 646.0974 1924.7858 1875.2201 110.1806 -213277.3204 18098.3075 0.0000 0.0000 34684.0250 -155938.7041 300.2623 -190622.7291 -155839.5733 298.2598 -134.6940 -106.7588 563206.6662 0.8393 0.8398 PRESSURE: 3184000 -98.2975 113.504 30.6889 113.503 -67.7728 29.3071 30.6885 29.3078 -479.239 GPRESSURE: 3184000 -83.245 193.783 89.4439 1.9403 -41.1116 56.8996 12.8752 -1.51894 -412.136 PRESSAVG: 3184000 -9.32669 52.4617 -26.8661 52.4617 -8.0912 20.0699 -26.8661 20.0699 21.0929 GPRESSAVG: 3184000 -9.57564 52.3418 -26.777 52.4044 -8.05085 20.5523 -26.6358 19.5771 21.1514 TIMING: 3184000 CPU: 8386.21, 0.00260094/step Wall: 8386.21, 0.00260094/step, 4.92445 hours remaining, 213.066406 MB of memory in use. ENERGY: 3184000 647.9605 1893.9494 1844.6718 98.2748 -212874.9776 17915.4058 0.0000 0.0000 34608.8847 -155865.8303 299.6118 -190474.7151 -155777.0122 298.8819 -215.1031 -178.8308 562920.0561 1.2250 1.1750 LDB: ============= START OF LOAD BALANCING ============== 8390.35 LDB: ============== END OF LOAD BALANCING =============== 8390.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8390.35 LDB: ============= START OF LOAD BALANCING ============== 8390.61 LDB: Largest compute 5797 load 0.024873 is 20.7% of average load 0.120243 LDB: Average compute 0.001348 is 1.1% of average load 0.120243 LDB: TIME 8390.61 LOAD: AVG 0.120243 MAX 0.167457 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.582 MB LDB: TIME 8390.61 LOAD: AVG 0.120243 MAX 0.167457 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.582 MB LDB: TIME 8390.62 LOAD: AVG 0.120243 MAX 0.167457 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8390.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8390.62 PRESSURE: 3185000 125.529 -99.6821 -107.454 -99.6823 -46.1327 -70.079 -107.454 -70.0788 294.328 GPRESSURE: 3185000 150.351 -194.13 -67.0979 -49.8257 -0.738988 -15.6934 -141.841 -102.354 312.029 PRESSAVG: 3185000 -18.5177 20.3191 14.4104 20.3191 43.2868 -18.2589 14.4104 -18.2589 -13.1972 GPRESSAVG: 3185000 -18.5774 20.2607 14.0797 20.4353 43.1584 -18.1715 14.3756 -17.8801 -13.2839 TIMING: 3185000 CPU: 8388.81, 0.00260612/step Wall: 8388.81, 0.00260612/step, 4.93352 hours remaining, 210.816406 MB of memory in use. ENERGY: 3185000 678.2736 1907.3783 1840.6216 109.7123 -213402.0969 18429.6311 0.0000 0.0000 34711.9809 -155724.4991 300.5043 -190436.4800 -155637.1921 298.9866 124.5748 153.8803 560760.8498 3.8573 3.7657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3185000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3185000 WRITING COORDINATES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3186000 -45.0734 -84.3839 63.3975 -84.384 130.127 -126.883 63.3971 -126.882 357.902 GPRESSURE: 3186000 15.0366 29.6761 -9.54706 -115.143 172.127 -61.0611 75.22 -158.872 353.995 PRESSAVG: 3186000 -14.583 -12.9848 9.49408 -12.9849 22.5115 -8.05568 9.49406 -8.05567 -12.9636 GPRESSAVG: 3186000 -14.4423 -12.4602 9.26405 -13.3818 22.4332 -8.15319 9.42863 -8.00105 -13.1309 TIMING: 3186000 CPU: 8391.42, 0.00261089/step Wall: 8391.42, 0.00261089/step, 4.94184 hours remaining, 210.816406 MB of memory in use. ENERGY: 3186000 632.5268 1916.8508 1821.7767 104.1404 -213028.6041 18364.2930 0.0000 0.0000 34444.5013 -155744.5151 298.1887 -190189.0164 -155648.0438 299.0974 147.6521 180.3859 563368.8110 -1.6784 -1.7133 PRESSURE: 3187000 -179.527 -121.992 25.4525 -121.992 114.227 -38.8938 25.453 -38.8937 -222.409 GPRESSURE: 3187000 -178.709 -113.445 11.7734 -123.371 146.265 -3.88582 67.8827 -45.3735 -166.618 PRESSAVG: 3187000 7.87157 -52.6804 19.7467 -52.6805 -41.1384 1.17115 19.7467 1.17116 40.294 GPRESSAVG: 3187000 7.36464 -52.6207 19.9251 -52.8093 -41.0332 1.07666 19.7482 0.892728 40.399 TIMING: 3187000 CPU: 8394.02, 0.00259472/step Wall: 8394.02, 0.00259472/step, 4.91051 hours remaining, 210.816406 MB of memory in use. ENERGY: 3187000 608.5697 1841.2841 1862.7392 98.8585 -212577.5157 17801.8860 0.0000 0.0000 34524.3318 -155839.8464 298.8798 -190364.1782 -155748.4626 298.4741 -95.9030 -66.3542 562534.9944 2.3424 2.2435 PRESSURE: 3188000 -48.9163 125.721 -68.6123 125.721 -174.812 57.7221 -68.6126 57.7225 -126.213 GPRESSURE: 3188000 -14.7313 164.813 -108.753 65.5946 -118.394 116.334 14.8028 0.986314 -106.662 PRESSAVG: 3188000 22.3546 -8.46881 -6.52462 -8.46884 9.67495 -4.83201 -6.52461 -4.83201 -0.757503 GPRESSAVG: 3188000 22.0709 -9.01912 -6.17952 -7.86737 9.70588 -5.06204 -6.27414 -4.49317 -0.599244 TIMING: 3188000 CPU: 8396.62, 0.00260021/step Wall: 8396.62, 0.00260021/step, 4.92018 hours remaining, 210.816406 MB of memory in use. ENERGY: 3188000 607.2385 1896.6792 1841.1496 109.6283 -212661.8009 17838.2275 0.0000 0.0000 34391.5661 -155977.3117 297.7304 -190368.8778 -155883.5843 298.6357 -116.6472 -79.9292 560939.3038 10.4240 10.3925 LDB: ============= START OF LOAD BALANCING ============== 8400.76 LDB: ============== END OF LOAD BALANCING =============== 8400.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8400.76 LDB: ============= START OF LOAD BALANCING ============== 8401.02 LDB: Largest compute 5797 load 0.024823 is 20.6% of average load 0.120316 LDB: Average compute 0.001346 is 1.1% of average load 0.120316 LDB: TIME 8401.02 LOAD: AVG 0.120316 MAX 0.169567 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 8401.02 LOAD: AVG 0.120316 MAX 0.169567 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 8401.02 LOAD: AVG 0.120316 MAX 0.169567 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8401.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8401.03 PRESSURE: 3189000 -333.68 -6.5277 -46.0667 -6.52889 -239.002 -123.848 -46.0652 -123.848 -82.2581 GPRESSURE: 3189000 -346.362 5.90879 26.9062 -32.6415 -155.214 -34.5126 -9.20804 -149.362 -67.2268 PRESSAVG: 3189000 11.6142 14.4357 -2.33578 14.4357 -22.8246 17.515 -2.3358 17.515 24.3413 GPRESSAVG: 3189000 12.1273 15.0307 -2.37237 13.9524 -22.8652 17.4276 -2.26955 17.4627 23.8167 TIMING: 3189000 CPU: 8399.22, 0.00260657/step Wall: 8399.22, 0.00260657/step, 4.93148 hours remaining, 211.585938 MB of memory in use. ENERGY: 3189000 674.7777 1874.3760 1848.0722 116.2261 -212998.7280 17948.2441 0.0000 0.0000 34677.7418 -155859.2900 300.2079 -190537.0318 -155762.6485 298.7537 -218.3134 -189.6007 561518.5291 4.3770 4.3596 PRESSURE: 3190000 -49.5507 -46.7906 -119.094 -46.7907 -340.427 29.9895 -119.095 29.9916 -54.5243 GPRESSURE: 3190000 -10.8709 14.9158 -114.577 -62.0357 -307.605 -10.193 -102.387 96.608 -7.47547 PRESSAVG: 3190000 19.4064 14.9086 6.50242 14.9086 5.22665 -8.92152 6.50241 -8.92155 -33.245 GPRESSAVG: 3190000 19.3183 14.9717 6.45926 15.1997 5.15929 -8.77281 6.2103 -9.10746 -33.2582 TIMING: 3190000 CPU: 8401.83, 0.00260348/step Wall: 8401.83, 0.00260348/step, 4.92491 hours remaining, 211.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190000 622.1894 1853.1700 1825.4299 117.2530 -212748.6813 18043.5571 0.0000 0.0000 34412.4737 -155874.6081 297.9114 -190287.0818 -155777.0894 298.8540 -148.1675 -108.6504 561758.9087 -2.8707 -2.9268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3190000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3190000 WRITING COORDINATES TO RESTART FILE AT STEP 3190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3191000 -168.086 189.846 -168.632 189.847 -7.23745 34.6928 -168.633 34.6935 37.2603 GPRESSURE: 3191000 -145.009 166.708 -79.353 129.805 33.0488 42.4633 -269.17 3.66292 76.7921 PRESSAVG: 3191000 -31.9886 13.6695 -2.78739 13.6695 3.13083 7.68092 -2.78741 7.68088 12.7587 GPRESSAVG: 3191000 -32.1617 13.7233 -2.81511 13.838 3.34137 7.67649 -2.69696 7.43512 12.9894 TIMING: 3191000 CPU: 8404.49, 0.00266019/step Wall: 8404.49, 0.00266019/step, 5.03146 hours remaining, 211.710938 MB of memory in use. ENERGY: 3191000 652.5740 1797.4815 1868.7749 105.1905 -213066.4873 18208.9189 0.0000 0.0000 34247.0166 -156186.5308 296.4791 -190433.5475 -156086.1457 297.8371 -46.0209 -11.7228 562290.1845 -5.3664 -5.2770 PRESSURE: 3192000 -52.1112 -75.4296 126.689 -75.429 87.4285 43.5264 126.69 43.5273 -80.6655 GPRESSURE: 3192000 -19.9973 38.6685 141.518 -126.015 167.541 9.00652 73.9973 106.836 -88.3267 PRESSAVG: 3192000 -5.85606 4.84051 7.79978 4.8405 21.6145 -14.2095 7.79975 -14.2095 -14.0302 GPRESSAVG: 3192000 -5.56958 4.38522 7.46277 4.61419 21.0683 -14.181 8.13751 -14.3735 -13.8939 TIMING: 3192000 CPU: 8407.08, 0.0025921/step Wall: 8407.08, 0.0025921/step, 4.90195 hours remaining, 211.710938 MB of memory in use. ENERGY: 3192000 614.7159 1855.5166 1834.9787 126.0645 -213091.6713 18271.5814 0.0000 0.0000 34380.0018 -156008.8124 297.6303 -190388.8142 -155910.9884 298.7110 -15.1161 19.7389 563786.5610 0.5761 0.5349 LDB: ============= START OF LOAD BALANCING ============== 8411.22 LDB: ============== END OF LOAD BALANCING =============== 8411.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8411.22 LDB: ============= START OF LOAD BALANCING ============== 8411.48 LDB: Largest compute 5797 load 0.024793 is 20.6% of average load 0.120253 LDB: Average compute 0.001358 is 1.1% of average load 0.120253 LDB: TIME 8411.49 LOAD: AVG 0.120253 MAX 0.168133 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.289 MB LDB: TIME 8411.49 LOAD: AVG 0.120253 MAX 0.168133 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: TIME 8411.49 LOAD: AVG 0.120253 MAX 0.168133 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: ============== END OF LOAD BALANCING =============== 8411.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8411.49 PRESSURE: 3193000 -39.5089 0.388465 12.9771 0.386716 -116.972 -65.3297 12.9762 -65.3285 -55.2952 GPRESSURE: 3193000 32.1668 42.0743 1.3728 20.6658 -82.1517 -99.1337 53.3832 -48.8374 -66.4392 PRESSAVG: 3193000 -6.19125 -5.15392 1.03626 -5.15394 20.3953 -16.8383 1.03627 -16.8383 -7.86251 GPRESSAVG: 3193000 -6.19477 -5.09224 1.30184 -5.43182 20.2748 -16.5285 0.346303 -16.4826 -7.95723 TIMING: 3193000 CPU: 8409.69, 0.00260868/step Wall: 8409.69, 0.00260868/step, 4.93258 hours remaining, 213.054688 MB of memory in use. ENERGY: 3193000 643.9396 1917.3672 1847.7676 120.2428 -213269.4303 18106.2607 0.0000 0.0000 34675.6337 -155958.2187 300.1896 -190633.8524 -155858.8836 298.2537 -70.5920 -38.8081 562224.2242 2.1139 2.0409 PRESSURE: 3194000 -7.39383 150.918 178.151 150.916 46.0154 -254.473 178.151 -254.471 21.4022 GPRESSURE: 3194000 47.9151 189.963 102.794 186.886 126.611 -150.598 176.447 -279.918 -1.55559 PRESSAVG: 3194000 -6.14836 28.7154 24.4909 28.7153 21.0572 -10.1524 24.4909 -10.1523 -2.46273 GPRESSAVG: 3194000 -6.40823 28.8065 24.4025 28.7613 21.2826 -10.0756 24.8238 -10.2978 -2.50188 TIMING: 3194000 CPU: 8412.29, 0.00259603/step Wall: 8412.29, 0.00259603/step, 4.90794 hours remaining, 213.257812 MB of memory in use. ENERGY: 3194000 633.7524 1871.0803 1866.9087 113.8809 -213055.4125 18134.5179 0.0000 0.0000 34450.1860 -155985.0862 298.2379 -190435.2722 -155888.0872 298.7863 20.0079 57.6567 559971.1520 4.1487 4.1242 PRESSURE: 3195000 -171.58 -83.6687 105.766 -83.6676 12.8883 134.696 105.766 134.695 -47.7207 GPRESSURE: 3195000 -116.695 -63.0502 118.338 -103.891 35.6451 227.678 -34.7834 70.5436 -18.3151 PRESSAVG: 3195000 -14.1475 -16.0449 8.49858 -16.0449 32.1466 14.8708 8.49855 14.8708 -5.80688 GPRESSAVG: 3195000 -14.0999 -16.2669 8.67043 -15.4934 32.4423 14.7285 8.41566 15.2649 -5.93293 TIMING: 3195000 CPU: 8414.89, 0.00260364/step Wall: 8414.89, 0.00260364/step, 4.9216 hours remaining, 213.257812 MB of memory in use. ENERGY: 3195000 651.8578 1907.4303 1860.6533 115.5788 -213135.4765 18191.2025 0.0000 0.0000 34722.3403 -155686.4136 300.5940 -190408.7539 -155595.5031 298.6230 -68.8042 -33.1218 562540.5792 4.0641 4.1365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3195000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3195000 WRITING COORDINATES TO RESTART FILE AT STEP 3195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3196000 -192.376 -43.4128 -63.6476 -43.413 155.921 -10.4551 -63.6461 -10.4557 -58.3191 GPRESSURE: 3196000 -164.564 -83.3377 3.11212 20.2207 171.397 45.7758 -28.0518 -93.4654 -4.81971 PRESSAVG: 3196000 -41.1452 -18.0698 16.4899 -18.0698 13.3937 -3.11834 16.4899 -3.11831 22.0376 GPRESSAVG: 3196000 -41.1387 -17.9403 16.392 -18.5084 13.1351 -2.96794 16.6593 -3.21019 22.304 TIMING: 3196000 CPU: 8417.59, 0.00270558/step Wall: 8417.59, 0.00270558/step, 5.11354 hours remaining, 213.257812 MB of memory in use. ENERGY: 3196000 609.3988 1906.7204 1898.6330 118.5935 -212904.7710 18027.2966 0.0000 0.0000 34682.7993 -155661.3294 300.2517 -190344.1287 -155565.4426 299.7993 -31.5913 0.6711 563365.3278 -1.9046 -1.8998 LDB: ============= START OF LOAD BALANCING ============== 8421.74 LDB: ============== END OF LOAD BALANCING =============== 8421.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8421.74 LDB: ============= START OF LOAD BALANCING ============== 8422 LDB: Largest compute 5797 load 0.025513 is 21.2% of average load 0.120218 LDB: Average compute 0.001348 is 1.1% of average load 0.120218 LDB: TIME 8422.01 LOAD: AVG 0.120218 MAX 0.168115 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 8422.01 LOAD: AVG 0.120218 MAX 0.168115 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 8422.01 LOAD: AVG 0.120218 MAX 0.168115 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8422.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8422.01 PRESSURE: 3197000 265.844 61.5217 36.3697 61.5217 61.1619 -102.539 36.3686 -102.54 106.748 GPRESSURE: 3197000 276.076 90.7333 -31.445 -47.5303 132.21 -60.8584 136.354 -130.215 121.756 PRESSAVG: 3197000 -30.5217 1.33608 1.17601 1.33609 15.0126 4.18498 1.17597 4.185 23.3616 GPRESSAVG: 3197000 -30.5171 1.43177 1.31884 1.1723 15.0385 4.1812 0.618298 4.11702 23.256 TIMING: 3197000 CPU: 8420.21, 0.00261512/step Wall: 8420.21, 0.00261512/step, 4.94185 hours remaining, 211.125000 MB of memory in use. ENERGY: 3197000 650.8930 1888.1428 1852.1464 113.5013 -213425.5073 18477.0265 0.0000 0.0000 34578.8851 -155864.9123 299.3521 -190443.7974 -155770.7509 299.4544 144.5845 176.6805 560922.5127 2.6175 2.5925 PRESSURE: 3198000 -231.244 82.2859 -22.7785 82.2869 183.228 -71.7507 -22.777 -71.7509 89.1179 GPRESSURE: 3198000 -207.721 110.56 27.7165 57.4361 201.993 -71.057 -107.306 -102.237 133.492 PRESSAVG: 3198000 1.54927 17.7911 7.05345 17.7911 -27.171 20.7219 7.05349 20.7219 13.2281 GPRESSAVG: 3198000 1.45637 18.0254 6.90236 17.6283 -27.1713 20.803 7.48112 20.8542 13.3768 TIMING: 3198000 CPU: 8422.8, 0.00259219/step Wall: 8422.8, 0.00259219/step, 4.8978 hours remaining, 211.585938 MB of memory in use. ENERGY: 3198000 664.4888 1916.5476 1857.1240 109.0428 -213039.0060 18224.6328 0.0000 0.0000 34379.8023 -155887.3676 297.6286 -190267.1700 -155789.2401 299.3091 13.7009 42.5881 562298.9487 -4.1312 -4.1127 PRESSURE: 3199000 259.839 -82.8098 -78.5117 -82.8099 44.0666 -21.9646 -78.5124 -21.9649 -10.6964 GPRESSURE: 3199000 247.829 -83.9313 -5.11515 -29.3839 139.355 42.9366 -164.346 -25.2135 7.36783 PRESSAVG: 3199000 -1.73762 -12.1837 15.7554 -12.1837 -12.8628 23.2406 15.7554 23.2406 28.7532 GPRESSAVG: 3199000 -1.73648 -12.128 16.0675 -11.5918 -12.7498 23.1467 15.3017 23.1666 28.9869 TIMING: 3199000 CPU: 8425.4, 0.00260136/step Wall: 8425.4, 0.00260136/step, 4.91439 hours remaining, 211.585938 MB of memory in use. ENERGY: 3199000 651.0070 1895.0198 1830.7926 104.5107 -212846.2770 18212.8416 0.0000 0.0000 34562.3139 -155589.7914 299.2086 -190152.1053 -155490.5206 298.4724 97.7365 131.5173 562702.6582 4.7176 4.8335 PRESSURE: 3200000 190.312 -82.1058 -41.5885 -82.1049 -52.4775 80.98 -41.589 80.9775 241.415 GPRESSURE: 3200000 221.397 -22.4241 -106.283 -143.776 18.9307 82.3969 -46.0489 109.397 246.36 PRESSAVG: 3200000 -31.5536 -15.6076 -2.18008 -15.6076 -12.9929 22.1822 -2.18004 22.1823 28.934 GPRESSAVG: 3200000 -31.6283 -15.8725 -1.77944 -15.2065 -12.4673 22.1893 -1.7993 22.443 28.4983 TIMING: 3200000 CPU: 8428, 0.0025966/step Wall: 8428, 0.0025966/step, 4.9047 hours remaining, 211.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200000 655.4323 1849.8656 1845.3797 120.0122 -213446.7655 18516.2317 0.0000 0.0000 34696.9723 -155762.8716 300.3744 -190459.8439 -155672.0818 299.1118 126.4164 162.2293 561933.4976 -5.2041 -5.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3200000 WRITING COORDINATES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8432.24 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8432.24 LDB: =============== DONE WITH MIGRATION ================ 8432.25 LDB: ============= START OF LOAD BALANCING ============== 8432.51 LDB: Largest compute 5797 load 0.026932 is 22.4% of average load 0.120355 LDB: Average compute 0.001346 is 1.1% of average load 0.120355 LDB: TIME 8432.51 LOAD: AVG 0.120355 MAX 0.167831 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.035 MB LDB: TIME 8432.51 LOAD: AVG 0.120355 MAX 0.167831 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.188 MB LDB: TIME 8432.51 LOAD: AVG 0.120355 MAX 0.167831 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.188 MB LDB: ============== END OF LOAD BALANCING =============== 8432.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8432.52 PRESSURE: 3201000 -11.8401 -17.5947 62.3156 -17.5949 54.3376 196.087 62.3153 196.086 -322.29 GPRESSURE: 3201000 38.7459 28.4514 -30.4884 -85.03 131.898 131.197 88.5555 236.901 -330.662 PRESSAVG: 3201000 16.5012 1.71914 -6.76047 1.71916 29.4286 -11.4362 -6.76048 -11.4362 -52.2268 GPRESSAVG: 3201000 16.6492 2.1712 -7.46228 1.52013 29.1964 -11.7134 -6.46674 -11.3012 -52.3632 TIMING: 3201000 CPU: 8430.71, 0.00270647/step Wall: 8430.71, 0.00270647/step, 5.11148 hours remaining, 211.316406 MB of memory in use. ENERGY: 3201000 655.6261 1863.0886 1840.2348 109.4059 -212632.5797 18092.7602 0.0000 0.0000 34391.5008 -155679.9634 297.7299 -190071.4642 -155584.2661 299.0290 -93.2641 -53.3395 562436.5550 -2.0990 -2.1726 PRESSURE: 3202000 -224.128 48.2261 168.637 48.2258 -54.9785 -165.192 168.636 -165.192 -39.9042 GPRESSURE: 3202000 -221.317 31.2886 160.784 57.1016 -32.4596 -141.448 162.61 -183.617 35.0434 PRESSAVG: 3202000 21.8213 16.0339 5.70995 16.0339 1.77085 -33.8429 5.70995 -33.8429 -36.0726 GPRESSAVG: 3202000 21.924 15.9362 5.85512 16.2892 1.68786 -33.7362 5.69215 -33.9186 -36.2743 TIMING: 3202000 CPU: 8433.3, 0.00259595/step Wall: 8433.3, 0.00259595/step, 4.90202 hours remaining, 211.519531 MB of memory in use. ENERGY: 3202000 612.9595 1915.5153 1843.4599 100.1346 -212910.9447 18151.3214 0.0000 0.0000 34337.2895 -155950.2646 297.2606 -190287.5542 -155854.8707 298.3123 -106.3369 -72.9109 563301.3396 -4.1601 -4.2208 PRESSURE: 3203000 -148.637 19.7421 153.769 19.7421 -136.711 89.8044 153.769 89.8043 -150.902 GPRESSURE: 3203000 -91.1531 68.1562 49.3296 -60.6457 -132.147 86.3094 181.777 92.6243 -117.213 PRESSAVG: 3203000 -25.6687 -11.2491 -4.2614 -11.2491 -8.11801 -12.0728 -4.26145 -12.0729 34.8535 GPRESSAVG: 3203000 -25.9622 -10.9089 -4.17851 -11.1999 -7.9982 -11.8751 -4.48754 -12.252 34.9524 TIMING: 3203000 CPU: 8435.9, 0.00259447/step Wall: 8435.9, 0.00259447/step, 4.89851 hours remaining, 211.519531 MB of memory in use. ENERGY: 3203000 667.4068 1934.0093 1846.8956 102.3498 -213326.1632 18226.0534 0.0000 0.0000 34465.3317 -156084.1166 298.3690 -190549.4483 -155990.9277 298.2098 -145.4165 -113.5043 562599.1112 0.3556 0.3307 PRESSURE: 3204000 158.456 -157.586 77.3419 -157.586 6.75093 -45.1419 77.3415 -45.1407 -105.68 GPRESSURE: 3204000 156.429 -167.529 104.793 -240.036 26.3334 16.5773 100.733 -43.5629 -15.2782 PRESSAVG: 3204000 11.2412 0.915659 -20.7255 0.915682 -39.6035 29.6092 -20.7255 29.6092 36.0457 GPRESSAVG: 3204000 11.4165 0.828231 -20.8482 0.498128 -39.8361 29.6322 -20.838 29.9712 36.3276 TIMING: 3204000 CPU: 8438.49, 0.00259681/step Wall: 8438.49, 0.00259681/step, 4.9022 hours remaining, 211.519531 MB of memory in use. ENERGY: 3204000 644.8858 1888.3145 1838.7486 90.2690 -213296.5440 18353.9497 0.0000 0.0000 34536.9820 -155943.3943 298.9893 -190480.3763 -155842.6399 297.8935 19.8426 55.8280 561412.4439 2.5612 2.6360 LDB: ============= START OF LOAD BALANCING ============== 8442.64 LDB: ============== END OF LOAD BALANCING =============== 8442.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8442.64 LDB: ============= START OF LOAD BALANCING ============== 8442.9 LDB: Largest compute 5797 load 0.025627 is 21.3% of average load 0.120328 LDB: Average compute 0.001352 is 1.1% of average load 0.120328 LDB: TIME 8442.9 LOAD: AVG 0.120328 MAX 0.167968 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.559 MB LDB: TIME 8442.9 LOAD: AVG 0.120328 MAX 0.167968 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 8442.9 LOAD: AVG 0.120328 MAX 0.167968 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8442.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8442.91 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3205000 WRITING COORDINATES TO RESTART FILE AT STEP 3205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3205000 225.996 130.926 -29.3509 130.928 193.533 51.6024 -29.3504 51.6021 -133.295 GPRESSURE: 3205000 226.603 141.791 -48.8029 175.638 252.98 0.0519918 -15.9626 123.479 -96.8348 PRESSAVG: 3205000 -12.0634 28.1052 -0.320946 28.1052 6.09111 4.19034 -0.320944 4.1904 22.889 GPRESSAVG: 3205000 -11.8086 28.1862 0.305449 28.4728 6.29685 4.30518 -0.425881 3.88928 22.5241 TIMING: 3205000 CPU: 8441.2, 0.00270867/step Wall: 8441.2, 0.00270867/step, 5.11262 hours remaining, 210.164062 MB of memory in use. ENERGY: 3205000 613.3516 1892.9436 1864.8949 107.6256 -212811.2321 18154.3846 0.0000 0.0000 34329.6898 -155848.3420 297.1948 -190178.0318 -155750.2491 298.4756 95.4113 127.5829 559664.5925 5.6389 5.6708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3205000 PRESSURE: 3206000 -90.3665 23.3547 83.7125 23.3553 62.8257 39.5109 83.7125 39.5114 -203.212 GPRESSURE: 3206000 -57.26 13.5117 156.393 30.4289 73.137 71.2749 29.6674 -34.032 -153.476 PRESSAVG: 3206000 -10.4786 15.0831 -11.1756 15.0832 -5.6831 -3.55902 -11.1756 -3.55899 16.7765 GPRESSAVG: 3206000 -10.5931 14.9514 -11.4854 15.1309 -5.98161 -3.71244 -11.1323 -3.40501 16.8464 TIMING: 3206000 CPU: 8443.82, 0.00261322/step Wall: 8443.82, 0.00261322/step, 4.93172 hours remaining, 210.164062 MB of memory in use. ENERGY: 3206000 669.0498 1842.3282 1856.4527 117.4239 -212999.8092 18175.6234 0.0000 0.0000 34567.4552 -155771.4760 299.2531 -190338.9312 -155676.0489 298.8172 -76.9175 -45.8663 562409.1734 0.2049 0.0906 PRESSURE: 3207000 104.318 48.2504 79.698 48.2513 60.0852 31.4764 79.6977 31.4765 -90.8149 GPRESSURE: 3207000 87.2844 59.1933 73.5824 48.1473 137.623 44.6784 28.2406 17.8503 -41.4924 PRESSAVG: 3207000 7.13026 -8.8484 -5.98689 -8.84838 -28.6651 -29.4616 -5.98692 -29.4617 34.2642 GPRESSAVG: 3207000 6.82605 -8.85345 -6.46022 -9.07541 -28.1972 -29.5839 -5.75471 -29.5096 34.2235 TIMING: 3207000 CPU: 8446.42, 0.002603/step Wall: 8446.42, 0.002603/step, 4.91171 hours remaining, 210.164062 MB of memory in use. ENERGY: 3207000 638.7913 1884.7159 1866.2427 105.7970 -213392.6440 18271.5178 0.0000 0.0000 34723.0983 -155902.4810 300.6005 -190625.5793 -155812.4613 298.8343 24.5295 61.1383 561777.2320 4.2431 4.2841 PRESSURE: 3208000 0.800397 -178.293 -106.212 -178.294 53.7619 -79.4621 -106.212 -79.4628 160.468 GPRESSURE: 3208000 22.2411 -138.557 -116.402 -119.47 73.6223 -12.1051 -78.1319 -177.93 227.836 PRESSAVG: 3208000 -11.7723 9.97952 -1.95355 9.97953 8.71176 -44.0764 -1.95355 -44.0764 8.91361 GPRESSAVG: 3208000 -11.8697 10.112 -1.6155 9.93729 8.6666 -43.6478 -1.95831 -44.2442 8.98095 TIMING: 3208000 CPU: 8449.03, 0.00260941/step Wall: 8449.03, 0.00260941/step, 4.9231 hours remaining, 210.164062 MB of memory in use. ENERGY: 3208000 618.6442 1858.5002 1840.6081 101.8046 -213132.7293 18197.5506 0.0000 0.0000 34522.7671 -155992.8543 298.8662 -190515.6215 -155899.3948 298.8074 71.6767 107.8999 561661.8788 1.9510 1.9260 LDB: ============= START OF LOAD BALANCING ============== 8453.18 LDB: ============== END OF LOAD BALANCING =============== 8453.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8453.18 LDB: ============= START OF LOAD BALANCING ============== 8453.44 LDB: Largest compute 5797 load 0.025071 is 20.8% of average load 0.120365 LDB: Average compute 0.001358 is 1.1% of average load 0.120365 LDB: TIME 8453.44 LOAD: AVG 0.120365 MAX 0.167269 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 8453.44 LOAD: AVG 0.120365 MAX 0.167269 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 8453.44 LOAD: AVG 0.120365 MAX 0.167269 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8453.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8453.45 PRESSURE: 3209000 -312.506 96.8013 13.5791 96.8014 -262.444 47.0114 13.5795 47.0127 76.1369 GPRESSURE: 3209000 -273.594 87.8861 -2.25555 144.254 -195.038 57.7553 23.1435 63.202 69.5736 PRESSAVG: 3209000 -22.1894 49.9566 -4.22296 49.9566 18.9732 8.17401 -4.22294 8.17405 13.7025 GPRESSAVG: 3209000 -22.0249 49.6893 -4.10895 50.2505 18.9612 7.63168 -4.41378 8.25775 13.7415 TIMING: 3209000 CPU: 8451.65, 0.00261784/step Wall: 8451.65, 0.00261784/step, 4.93827 hours remaining, 212.664062 MB of memory in use. ENERGY: 3209000 612.2017 1847.1631 1850.9579 93.8515 -212704.0967 17986.6191 0.0000 0.0000 34335.6244 -155977.6790 297.2461 -190313.3034 -155886.6167 298.3629 -166.2711 -133.0192 562716.1149 3.4954 3.5593 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3210000 WRITING COORDINATES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3210000 222.101 -95.7831 60.1272 -95.7832 38.078 166.804 60.128 166.803 92.7943 GPRESSURE: 3210000 214.162 -94.752 31.124 -7.75392 122.39 221.903 60.13 158.278 113.543 PRESSAVG: 3210000 -14.3235 32.6319 -52.9873 32.632 22.2419 -14.5744 -52.9874 -14.5744 -17.6048 GPRESSAVG: 3210000 -14.4723 32.4654 -53.0123 32.8285 22.6497 -14.5757 -53.2637 -14.1768 -17.7338 TIMING: 3210000 CPU: 8454.27, 0.00262086/step Wall: 8454.27, 0.00262086/step, 4.94322 hours remaining, 212.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210000 637.9955 1866.0961 1839.6569 116.8960 -213086.2082 18258.9534 0.0000 0.0000 34661.9844 -155704.6259 300.0715 -190366.6103 -155601.1039 298.8963 117.6578 150.0317 560798.6297 -3.2288 -3.1855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3210000 PRESSURE: 3211000 132.769 -222.571 32.8676 -222.571 -135.592 -111.906 32.8676 -111.906 -141.165 GPRESSURE: 3211000 167.22 -257.557 115.075 -108.44 -64.5344 -159.236 54.4298 -133.031 -147.187 PRESSAVG: 3211000 -0.169734 11.9549 -8.91246 11.9549 3.30757 -7.04651 -8.91247 -7.04651 0.825055 GPRESSAVG: 3211000 -0.187261 12.0406 -9.3544 11.6729 3.31719 -6.73218 -8.52153 -7.65792 0.800189 TIMING: 3211000 CPU: 8456.86, 0.00259413/step Wall: 8456.86, 0.00259413/step, 4.89209 hours remaining, 212.859375 MB of memory in use. ENERGY: 3211000 633.0520 1896.3136 1816.6866 115.9581 -212950.6144 18203.6868 0.0000 0.0000 34271.4302 -156013.4870 296.6904 -190284.9172 -155919.3230 298.3328 -47.9961 -14.8339 562433.2060 1.3210 1.3100 PRESSURE: 3212000 -72.216 -142.736 -19.968 -142.735 73.8653 43.2736 -19.9674 43.2725 130.385 GPRESSURE: 3212000 -31.3874 -163.182 -97.9152 -77.3024 120.963 -54.8714 36.9898 58.2992 146.331 PRESSAVG: 3212000 -6.89522 9.67481 4.23119 9.67483 2.97429 -25.1008 4.23118 -25.1008 -0.517047 GPRESSAVG: 3212000 -6.7363 9.48987 4.63371 9.92945 2.55633 -25.2965 3.90842 -24.8646 -0.233188 TIMING: 3212000 CPU: 8459.46, 0.00259674/step Wall: 8459.46, 0.00259674/step, 4.89629 hours remaining, 212.859375 MB of memory in use. ENERGY: 3212000 659.0906 1890.2988 1848.5795 119.1890 -213717.0089 18700.1658 0.0000 0.0000 34415.1380 -156084.5473 297.9345 -190499.6853 -155986.4748 298.2590 44.0115 78.6354 562981.7341 -1.4793 -1.4711 LDB: ============= START OF LOAD BALANCING ============== 8463.6 LDB: ============== END OF LOAD BALANCING =============== 8463.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8463.61 LDB: ============= START OF LOAD BALANCING ============== 8463.87 LDB: Largest compute 5797 load 0.025534 is 21.2% of average load 0.120327 LDB: Average compute 0.001356 is 1.1% of average load 0.120327 LDB: TIME 8463.87 LOAD: AVG 0.120327 MAX 0.169304 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.09 MB LDB: TIME 8463.87 LOAD: AVG 0.120327 MAX 0.169304 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.109 MB LDB: TIME 8463.87 LOAD: AVG 0.120327 MAX 0.169304 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.109 MB LDB: ============== END OF LOAD BALANCING =============== 8463.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8463.88 PRESSURE: 3213000 -86.9506 103.326 -219.09 103.327 249.181 48.0935 -219.09 48.0947 318.779 GPRESSURE: 3213000 -24.5342 64.834 -246.171 89.445 266.318 -21.6349 -204.596 93.1342 334.602 PRESSAVG: 3213000 -9.74578 -1.95581 20.1391 -1.95581 0.849458 -9.78511 20.1391 -9.78511 16.0798 GPRESSAVG: 3213000 -9.35623 -1.56403 20.2 -2.14257 0.722829 -9.72309 20.2615 -10.1237 15.8685 TIMING: 3213000 CPU: 8462.08, 0.00262045/step Wall: 8462.08, 0.00262045/step, 4.94028 hours remaining, 211.324219 MB of memory in use. ENERGY: 3213000 660.0149 1906.9820 1874.6092 107.1963 -213241.3711 18365.7585 0.0000 0.0000 34575.2987 -155751.5114 299.3210 -190326.8101 -155653.6039 298.6776 160.3366 192.1287 562162.4847 2.3945 2.4117 PRESSURE: 3214000 94.1092 18.0744 160.725 18.0733 -40.8195 -27.6673 160.726 -27.667 -350.316 GPRESSURE: 3214000 103.623 62.5525 171.218 38.1235 -38.7601 -29.7522 108.215 8.13957 -258.46 PRESSAVG: 3214000 16.2843 3.04475 -11.9939 3.04475 -16.5113 -7.3098 -11.9939 -7.30983 -4.58818 GPRESSAVG: 3214000 15.9934 2.88822 -11.6137 2.78983 -16.3641 -7.07417 -11.8024 -7.37822 -4.60798 TIMING: 3214000 CPU: 8464.67, 0.00259604/step Wall: 8464.67, 0.00259604/step, 4.89354 hours remaining, 211.394531 MB of memory in use. ENERGY: 3214000 635.6948 1871.7109 1855.0820 100.2481 -212801.7684 18077.3905 0.0000 0.0000 34601.1287 -155660.5134 299.5446 -190261.6421 -155572.1019 299.4968 -99.0088 -64.5325 563288.2667 -1.6051 -1.6596 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3215000 WRITING COORDINATES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3215000 137.299 89.708 -132.807 89.7069 40.4398 -13.601 -132.807 -13.6019 -180.002 GPRESSURE: 3215000 198.343 101.605 -216.029 57.8818 87.9298 -10.2459 -44.5376 11.4488 -176.473 PRESSAVG: 3215000 15.4467 2.45706 30.4687 2.45704 17.9771 -18.2946 30.4687 -18.2946 -22.3698 GPRESSAVG: 3215000 15.6121 2.34881 30.0556 2.56467 17.9231 -18.5716 30.7179 -17.8543 -22.6175 TIMING: 3215000 CPU: 8467.28, 0.00261004/step Wall: 8467.28, 0.00261004/step, 4.9192 hours remaining, 211.394531 MB of memory in use. ENERGY: 3215000 598.2994 1921.4823 1851.9387 107.7931 -212956.9113 18181.5068 0.0000 0.0000 34648.6499 -155647.2412 299.9560 -190295.8910 -155545.2243 299.3865 -0.7543 36.5998 562132.7838 3.6847 3.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3215000 PRESSURE: 3216000 -336.437 -85.4759 111.31 -85.4776 -140.077 180.857 111.31 180.856 -125.977 GPRESSURE: 3216000 -283.721 -65.5434 144.99 -100.901 -98.8867 69.9204 67.8009 274.156 -106.695 PRESSAVG: 3216000 36.065 25.2978 2.17441 25.2978 -43.6959 1.0879 2.17437 1.08792 -2.36839 GPRESSAVG: 3216000 36.2102 25.2772 2.63429 25.4588 -43.6867 0.628442 1.7876 1.27127 -2.35759 TIMING: 3216000 CPU: 8469.88, 0.00259447/step Wall: 8469.88, 0.00259447/step, 4.88914 hours remaining, 211.394531 MB of memory in use. ENERGY: 3216000 658.8862 1876.7353 1840.7202 106.9788 -212719.9152 17964.3992 0.0000 0.0000 34561.4759 -155710.7196 299.2014 -190272.1955 -155616.5865 299.3734 -200.8302 -163.1010 562278.3165 -3.3331 -3.2780 LDB: ============= START OF LOAD BALANCING ============== 8474.02 LDB: ============== END OF LOAD BALANCING =============== 8474.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8474.02 LDB: ============= START OF LOAD BALANCING ============== 8474.28 LDB: Largest compute 5797 load 0.026574 is 22.1% of average load 0.120327 LDB: Average compute 0.001354 is 1.1% of average load 0.120327 LDB: TIME 8474.29 LOAD: AVG 0.120327 MAX 0.167733 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 8474.29 LOAD: AVG 0.120327 MAX 0.167733 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 8474.29 LOAD: AVG 0.120327 MAX 0.167733 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8474.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8474.29 PRESSURE: 3217000 -238.356 -60.3815 210.995 -60.3812 -381.488 79.9417 210.996 79.9412 -118.192 GPRESSURE: 3217000 -200.375 -104.87 195.013 -44.2966 -397.354 6.46997 293.808 124.785 -44.5785 PRESSAVG: 3217000 21.1961 -27.2002 9.52844 -27.2001 -21.9921 32.6694 9.52842 32.6694 16.1618 GPRESSAVG: 3217000 21.0442 -27.1671 9.64992 -27.9139 -21.7891 33.2337 9.30114 32.1159 16.4269 TIMING: 3217000 CPU: 8472.49, 0.00261031/step Wall: 8472.49, 0.00261031/step, 4.91827 hours remaining, 211.382812 MB of memory in use. ENERGY: 3217000 641.3613 1893.3427 1842.5020 112.3839 -212225.5193 17866.7226 0.0000 0.0000 34211.5442 -155657.6627 296.1720 -189869.2069 -155566.5902 299.7734 -246.0122 -214.1022 564330.4353 5.1219 5.2273 PRESSURE: 3218000 42.3055 77.6116 -37.0621 77.6123 28.2745 70.4569 -37.061 70.4566 158.713 GPRESSURE: 3218000 14.7538 124.069 41.3256 59.8616 76.4827 -22.7248 -66.5032 64.4851 235.803 PRESSAVG: 3218000 -15.9573 -29.705 20.162 -29.705 3.94871 41.0402 20.162 41.0402 1.19214 GPRESSAVG: 3218000 -15.8796 -29.4372 19.664 -28.9628 4.13831 41.2979 20.4546 40.494 1.05007 TIMING: 3218000 CPU: 8475.08, 0.00259409/step Wall: 8475.08, 0.00259409/step, 4.88698 hours remaining, 211.382812 MB of memory in use. ENERGY: 3218000 637.7278 1924.9229 1849.3518 99.5445 -212691.6446 18114.7171 0.0000 0.0000 34581.8678 -155483.5128 299.3779 -190065.3806 -155397.7534 299.2595 76.4309 109.0131 561140.7521 -3.6055 -3.5637 PRESSURE: 3219000 -35.4988 100.346 91.6797 100.346 34.0428 77.8424 91.6791 77.8423 -189.408 GPRESSURE: 3219000 36.2892 114.184 113.374 90.0911 55.5074 90.6528 91.781 19.4665 -195.288 PRESSAVG: 3219000 -15.6834 12.6837 -36.8896 12.6837 21.4781 -0.560656 -36.8895 -0.560623 -2.48349 GPRESSAVG: 3219000 -15.5302 12.4858 -36.9667 12.5365 21.3338 -0.422223 -36.5588 -0.686252 -2.35873 TIMING: 3219000 CPU: 8477.68, 0.0025961/step Wall: 8477.68, 0.0025961/step, 4.89004 hours remaining, 211.382812 MB of memory in use. ENERGY: 3219000 641.9341 1941.9640 1851.5919 112.6759 -212589.3446 18072.5693 0.0000 0.0000 34490.4795 -155478.1299 298.5867 -189968.6094 -155382.0245 300.2181 -63.6213 -34.4972 563562.9423 1.1037 1.1483 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3220000 WRITING COORDINATES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3220000 -105.347 -25.3153 -53.0891 -25.3155 -29.4633 49.1174 -53.0883 49.1173 -156.109 GPRESSURE: 3220000 -114.757 8.74144 -57.9367 -64.364 63.0136 8.65447 -48.7493 87.5997 -146.066 PRESSAVG: 3220000 1.53055 7.2541 -29.4794 7.25414 -16.1041 -13.818 -29.4794 -13.818 6.9139 GPRESSAVG: 3220000 1.71284 7.31204 -29.5263 6.76308 -16.0068 -14.3403 -29.5223 -13.2167 6.52615 TIMING: 3220000 CPU: 8480.35, 0.0026666/step Wall: 8480.35, 0.0026666/step, 5.0221 hours remaining, 211.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220000 665.1738 1899.2004 1864.4422 110.5278 -212262.3383 17900.2689 0.0000 0.0000 34343.3689 -155479.3563 297.3132 -189822.7251 -155393.5166 299.5436 -96.9733 -65.9362 563479.1974 -2.5532 -2.5893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3220000 WRITING VELOCITIES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8484.5 LDB: ============== END OF LOAD BALANCING =============== 8484.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8484.5 LDB: ============= START OF LOAD BALANCING ============== 8484.76 LDB: Largest compute 5797 load 0.025049 is 20.8% of average load 0.120317 LDB: Average compute 0.001360 is 1.1% of average load 0.120317 LDB: TIME 8484.76 LOAD: AVG 0.120317 MAX 0.166238 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.871 MB LDB: TIME 8484.76 LOAD: AVG 0.120317 MAX 0.166238 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: TIME 8484.76 LOAD: AVG 0.120317 MAX 0.166238 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8484.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8484.77 PRESSURE: 3221000 -83.1603 6.24094 -122.695 6.24095 -80.4879 -101.15 -122.696 -101.15 27.3303 GPRESSURE: 3221000 -1.39056 -39.0137 -100.145 6.92586 -75.4827 -39.6804 -72.2225 -149.485 36.1388 PRESSAVG: 3221000 2.92281 -4.69806 15.5209 -4.69806 30.6252 11.4564 15.5209 11.4564 -29.7546 GPRESSAVG: 3221000 2.94432 -4.90834 15.8941 -4.07045 30.2028 11.7683 15.3073 10.8389 -29.4739 TIMING: 3221000 CPU: 8482.97, 0.00262186/step Wall: 8482.97, 0.00262186/step, 4.93711 hours remaining, 210.757812 MB of memory in use. ENERGY: 3221000 652.8478 1912.5138 1842.9502 117.0035 -212661.0656 18052.2249 0.0000 0.0000 34506.2888 -155577.2366 298.7236 -190083.5254 -155493.8384 299.5309 -45.4393 -13.5782 563365.8964 1.2644 1.2244 PRESSURE: 3222000 -2.10603 28.2142 -56.4438 28.2146 -47.1938 -80.2386 -56.4435 -80.2389 9.59761 GPRESSURE: 3222000 29.1011 -21.0682 -114.862 -43.9814 -13.9544 -135.148 18.2669 -42.0482 52.3946 PRESSAVG: 3222000 -22.7241 39.4622 -0.24477 39.4622 16.9762 -6.62067 -0.244765 -6.62062 7.99987 GPRESSAVG: 3222000 -23.0466 39.7501 -0.842568 38.9024 17.024 -6.69562 -0.090026 -6.64993 8.16004 TIMING: 3222000 CPU: 8485.57, 0.00260093/step Wall: 8485.57, 0.00260093/step, 4.89698 hours remaining, 210.960938 MB of memory in use. ENERGY: 3222000 623.7840 1820.2894 1828.2682 103.9268 -212881.9694 18064.2131 0.0000 0.0000 34712.9040 -155728.5840 300.5123 -190441.4880 -155636.5941 299.1175 -13.2341 22.5138 562344.5921 0.7506 0.7125 PRESSURE: 3223000 13.4706 -45.6895 51.2683 -45.6891 192.602 17.079 51.266 17.0778 -75.427 GPRESSURE: 3223000 -11.9732 -33.8136 60.8517 -73.7415 270.909 16.197 41.8238 -1.59601 -21.0547 PRESSAVG: 3223000 -8.28857 -5.16989 2.18432 -5.16987 34.6762 5.22621 2.18432 5.22625 -18.5172 GPRESSAVG: 3223000 -8.35515 -5.03233 2.16227 -5.24311 34.899 4.69659 2.39323 5.48015 -18.5498 TIMING: 3223000 CPU: 8488.17, 0.00260348/step Wall: 8488.17, 0.00260348/step, 4.90105 hours remaining, 210.960938 MB of memory in use. ENERGY: 3223000 621.0107 1910.2335 1828.2366 99.6478 -213117.9339 18300.3336 0.0000 0.0000 34539.2349 -155819.2368 299.0088 -190358.4717 -155730.1079 299.0938 43.5485 79.2937 560662.7660 2.6235 2.6647 PRESSURE: 3224000 -398.196 -35.1301 70.1108 -35.1298 8.47384 -86.5987 70.1121 -86.599 12.9479 GPRESSURE: 3224000 -322.976 12.0671 30.8396 -52.342 65.4153 -158.539 57.7048 -74.0037 -7.54553 PRESSAVG: 3224000 -7.5012 -11.4832 1.97939 -11.4832 -4.10008 22.0442 1.97943 22.0442 12.5876 GPRESSAVG: 3224000 -7.58818 -11.5998 2.21016 -11.4571 -4.11967 22.8643 1.78435 21.5794 12.5099 TIMING: 3224000 CPU: 8490.78, 0.00260593/step Wall: 8490.78, 0.00260593/step, 4.90494 hours remaining, 210.960938 MB of memory in use. ENERGY: 3224000 634.0557 1886.8563 1820.0600 106.3216 -212800.4070 17901.1192 0.0000 0.0000 34650.8901 -155801.1040 299.9754 -190451.9942 -155697.9689 299.0889 -125.5914 -88.3686 562583.7700 0.3288 0.2674 LDB: ============= START OF LOAD BALANCING ============== 8494.92 LDB: ============== END OF LOAD BALANCING =============== 8494.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8494.93 LDB: ============= START OF LOAD BALANCING ============== 8495.19 LDB: Largest compute 5797 load 0.027125 is 22.6% of average load 0.120272 LDB: Average compute 0.001356 is 1.1% of average load 0.120272 LDB: TIME 8495.19 LOAD: AVG 0.120272 MAX 0.168326 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 8495.19 LOAD: AVG 0.120272 MAX 0.168326 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 8495.19 LOAD: AVG 0.120272 MAX 0.168326 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8495.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8495.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3225000 WRITING COORDINATES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3225000 60.7285 1.33587 16.8768 1.33575 -106.639 171.103 16.8764 171.104 254.178 GPRESSURE: 3225000 89.1211 14.797 88.2351 -87.3848 -78.4305 220.644 -8.65946 132.579 304.725 PRESSAVG: 3225000 -14.4548 -3.86298 12.1268 -3.86297 22.4252 7.92207 12.1268 7.92209 -3.45187 GPRESSAVG: 3225000 -14.3509 -3.98987 12.2531 -3.66304 22.2226 7.55737 11.933 7.98408 -3.61895 TIMING: 3225000 CPU: 8493.96, 0.00318487/step Wall: 8493.96, 0.00318487/step, 5.99374 hours remaining, 210.246094 MB of memory in use. ENERGY: 3225000 619.7712 1900.8387 1839.1977 101.4432 -212839.8989 18209.3312 0.0000 0.0000 34670.6320 -155498.6848 300.1463 -190169.3169 -155405.7362 299.7204 69.4224 105.1387 561137.5733 1.5062 1.4176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3225000 PRESSURE: 3226000 -82.1876 -76.4202 86.7751 -76.4207 160.06 -43.4231 86.7768 -43.4229 335.668 GPRESSURE: 3226000 -51.3409 -132.592 79.3317 -56.5328 221.937 32.5105 43.8049 -10.8291 343.969 PRESSAVG: 3226000 -18.4523 18.6456 -13.0669 18.6457 28.7637 -20.4297 -13.0669 -20.4297 12.2064 GPRESSAVG: 3226000 -18.4564 18.6445 -13.6194 18.683 28.645 -20.6142 -12.656 -19.8941 12.0714 TIMING: 3226000 CPU: 8496.58, 0.00261615/step Wall: 8496.58, 0.00261615/step, 4.92272 hours remaining, 210.246094 MB of memory in use. ENERGY: 3226000 664.2598 1880.5087 1828.7576 109.7242 -212933.0968 18393.2917 0.0000 0.0000 34586.8073 -155469.7475 299.4206 -190056.5548 -155373.8402 299.8625 137.8469 171.5217 562688.3807 7.5059 7.4200 PRESSURE: 3227000 -171.042 150.457 -47.9284 150.457 -346.914 -237.507 -47.9275 -237.506 -117.412 GPRESSURE: 3227000 -102.82 166.849 -67.0678 102.565 -358.495 -236.956 -88.1739 -204.64 -74.2256 PRESSAVG: 3227000 12.1258 -8.49337 27.1653 -8.49339 8.01174 22.3179 27.1653 22.3179 -12.1113 GPRESSAVG: 3227000 12.0749 -8.69673 27.6194 -8.50138 8.13539 22.6217 26.884 22.4704 -12.1629 TIMING: 3227000 CPU: 8499.19, 0.00260899/step Wall: 8499.19, 0.00260899/step, 4.90852 hours remaining, 210.246094 MB of memory in use. ENERGY: 3227000 678.0494 1879.9621 1829.4770 108.4438 -212275.3864 17863.9986 0.0000 0.0000 34557.5205 -155357.9349 299.1671 -189915.4554 -155267.5869 299.5986 -211.7892 -178.5134 562803.2468 2.6754 2.6824 PRESSURE: 3228000 -320.534 59.5357 -26.2359 59.5353 -416.948 4.43178 -26.2375 4.43038 -358.012 GPRESSURE: 3228000 -255.248 35.7687 -20.7413 95.6521 -368.545 -7.18826 20.7454 111.483 -379.147 PRESSAVG: 3228000 -13.4011 7.0728 4.95637 7.07284 -3.21123 4.91951 4.95635 4.91954 8.10608 GPRESSAVG: 3228000 -13.4008 7.54365 4.71028 7.16261 -3.41332 5.01302 5.09925 4.57758 8.51019 TIMING: 3228000 CPU: 8501.8, 0.00260993/step Wall: 8501.8, 0.00260993/step, 4.90957 hours remaining, 210.246094 MB of memory in use. ENERGY: 3228000 627.2237 1844.4783 1845.6154 109.2398 -212196.1093 17524.4000 0.0000 0.0000 34792.2866 -155452.8655 301.1995 -190245.1521 -155354.1933 299.8673 -365.1647 -334.3134 563505.8907 -2.8354 -2.7680 LDB: ============= START OF LOAD BALANCING ============== 8505.94 LDB: ============== END OF LOAD BALANCING =============== 8505.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8505.94 LDB: ============= START OF LOAD BALANCING ============== 8506.21 LDB: Largest compute 5797 load 0.025050 is 20.8% of average load 0.120301 LDB: Average compute 0.001354 is 1.1% of average load 0.120301 LDB: TIME 8506.21 LOAD: AVG 0.120301 MAX 0.167547 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 8506.21 LOAD: AVG 0.120301 MAX 0.167547 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 8506.21 LOAD: AVG 0.120301 MAX 0.167547 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: ============== END OF LOAD BALANCING =============== 8506.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8506.22 PRESSURE: 3229000 -5.87574 -61.8277 1.92186 -61.8278 -309.253 -90.4824 1.92179 -90.4812 -29.766 GPRESSURE: 3229000 26.8447 -62.8899 23.7996 -31.938 -259.21 -122.211 -56.5175 -162.165 -12.8244 PRESSAVG: 3229000 -4.08432 21.7825 -30.7179 21.7824 -15.3235 28.1674 -30.7179 28.1675 26.8003 GPRESSAVG: 3229000 -3.97999 21.6249 -30.6321 21.7248 -15.1705 28.2278 -30.838 28.6042 26.4638 TIMING: 3229000 CPU: 8504.43, 0.00262933/step Wall: 8504.43, 0.00262933/step, 4.94533 hours remaining, 212.296875 MB of memory in use. ENERGY: 3229000 638.3057 1838.5880 1882.2892 109.7459 -213177.4248 18095.1214 0.0000 0.0000 34631.9314 -155981.4432 299.8113 -190613.3746 -155890.3261 298.4528 -114.9650 -81.7300 559850.3856 2.4641 2.4378 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3230000 WRITING COORDINATES TO RESTART FILE AT STEP 3230000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3230000 158.798 -135.065 57.1178 -135.065 131.584 -150.008 57.1173 -150.006 14.6854 GPRESSURE: 3230000 139.11 -173.452 77.5213 -66.7475 216.891 -104.069 57.0403 -187.026 34.9113 PRESSAVG: 3230000 12.2275 -21.329 10.5591 -21.3291 -22.7509 -8.0041 10.5591 -8.00412 20.9484 GPRESSAVG: 3230000 12.4364 -21.5224 10.6643 -20.9852 -22.6267 -7.62838 10.7828 -8.64341 21.0616 TIMING: 3230000 CPU: 8507.05, 0.00262233/step Wall: 8507.05, 0.00262233/step, 4.93144 hours remaining, 212.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230000 627.7087 1869.2655 1849.4620 107.3251 -213025.3936 18479.8298 0.0000 0.0000 34571.7806 -155520.0218 299.2906 -190091.8024 -155427.7774 299.2863 101.6889 130.3041 561590.8553 3.4750 3.6237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3230000 WRITING VELOCITIES TO RESTART FILE AT STEP 3230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3231000 150.809 -59.0639 -118.823 -59.0635 0.823037 75.5353 -118.823 75.5364 43.7478 GPRESSURE: 3231000 196.443 -45.1547 -151.511 -97.4476 34.0221 -11.9679 -102.54 30.9229 65.3116 PRESSAVG: 3231000 -31.745 -10.1323 -9.72205 -10.1323 2.86477 1.94917 -9.72205 1.94921 27.4785 GPRESSAVG: 3231000 -31.6898 -10.1901 -9.98273 -10.3775 2.63947 1.43775 -9.93714 2.09722 27.6142 TIMING: 3231000 CPU: 8509.67, 0.00261675/step Wall: 8509.67, 0.00261675/step, 4.92022 hours remaining, 212.367188 MB of memory in use. ENERGY: 3231000 639.5422 1864.6764 1854.4110 98.1560 -212715.0664 18200.0187 0.0000 0.0000 34637.4754 -155420.7866 299.8593 -190058.2621 -155322.0410 299.7643 65.1267 98.5923 562606.4740 -0.4672 -0.4787 PRESSURE: 3232000 101.945 78.9891 -57.0939 78.9897 4.49966 -67.4124 -57.0936 -67.4114 -204.884 GPRESSURE: 3232000 116.283 14.8186 -76.7549 129.906 15.8234 47.5685 -11.3725 -169.08 -130.458 PRESSAVG: 3232000 -4.35233 -8.80479 -21.3796 -8.8048 23.5149 2.22066 -21.3796 2.22068 -36.3366 GPRESSAVG: 3232000 -4.32534 -8.72153 -21.3693 -8.89494 23.6912 1.97035 -21.4551 2.78203 -36.4089 TIMING: 3232000 CPU: 8512.26, 0.00259854/step Wall: 8512.26, 0.00259854/step, 4.88526 hours remaining, 212.367188 MB of memory in use. ENERGY: 3232000 616.8455 1914.0819 1823.2721 103.9294 -212610.9322 18104.6604 0.0000 0.0000 34704.8984 -155343.2445 300.4430 -190048.1430 -155249.7306 300.4256 -32.8134 0.5497 562465.8288 -5.7247 -5.6810 LDB: ============= START OF LOAD BALANCING ============== 8516.41 LDB: ============== END OF LOAD BALANCING =============== 8516.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8516.41 LDB: ============= START OF LOAD BALANCING ============== 8516.67 LDB: Largest compute 5797 load 0.024916 is 20.7% of average load 0.120281 LDB: Average compute 0.001356 is 1.1% of average load 0.120281 LDB: TIME 8516.68 LOAD: AVG 0.120281 MAX 0.165466 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.812 MB LDB: TIME 8516.68 LOAD: AVG 0.120281 MAX 0.165466 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.812 MB LDB: TIME 8516.68 LOAD: AVG 0.120281 MAX 0.165466 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8516.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8516.68 PRESSURE: 3233000 -37.7244 62.7119 54.9925 62.7121 123.229 47.2439 54.9926 47.2431 -200.999 GPRESSURE: 3233000 59.981 97.0245 28.6348 28.4518 116.287 143.349 63.8449 12.8827 -184.224 PRESSAVG: 3233000 4.47904 9.03521 -32.2692 9.03516 5.47657 3.99648 -32.2692 3.99644 -1.76984 GPRESSAVG: 3233000 4.33628 9.19125 -32.411 9.50296 5.72822 4.59278 -32.0891 3.27173 -1.90944 TIMING: 3233000 CPU: 8514.89, 0.00262181/step Wall: 8514.89, 0.00262181/step, 4.92827 hours remaining, 211.253906 MB of memory in use. ENERGY: 3233000 660.2567 1835.8317 1819.7713 100.0159 -212596.1272 18134.1044 0.0000 0.0000 34556.4133 -155489.7338 299.1575 -190046.1471 -155394.7759 299.8555 -38.4980 -2.6518 562764.2590 2.7286 2.7184 PRESSURE: 3234000 -273.196 -138.153 101.34 -138.151 -155.545 81.8509 101.341 81.8513 43.7041 GPRESSURE: 3234000 -246.212 -218.834 65.9864 -122.235 -125.187 50.908 93.0753 63.6005 73.3822 PRESSAVG: 3234000 -19.803 0.348952 -14.4737 0.348968 4.77868 -19.8118 -14.4737 -19.8118 9.73567 GPRESSAVG: 3234000 -19.5909 0.724326 -14.081 0.0983691 4.66414 -19.7121 -14.6839 -19.2043 9.55667 TIMING: 3234000 CPU: 8517.49, 0.00260192/step Wall: 8517.49, 0.00260192/step, 4.89017 hours remaining, 211.253906 MB of memory in use. ENERGY: 3234000 637.8593 1907.4588 1854.4412 110.9449 -212469.6364 17943.3050 0.0000 0.0000 34391.5096 -155624.1177 297.7299 -190015.6273 -155528.2915 299.5874 -128.3454 -99.3390 562841.4896 -1.7629 -1.7900 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3235000 WRITING COORDINATES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3235000 -10.2576 -0.872194 -68.3332 -0.872346 -0.783114 -28.369 -68.3335 -28.3689 -72.9352 GPRESSURE: 3235000 40.0607 51.1741 -38.9323 -33.2442 17.583 -8.14785 -103.958 -43.4791 -46.7075 PRESSAVG: 3235000 0.928472 15.0283 25.0523 15.0283 17.7653 7.03715 25.0523 7.03715 -31.0227 GPRESSAVG: 3235000 0.873456 15.0884 24.6717 14.968 17.5576 7.06387 25.131 6.84223 -31.0041 TIMING: 3235000 CPU: 8520.21, 0.00272309/step Wall: 8520.21, 0.00272309/step, 5.11714 hours remaining, 211.253906 MB of memory in use. ENERGY: 3235000 662.3475 1875.8753 1836.6521 117.7326 -212999.3227 18257.4208 0.0000 0.0000 34668.4514 -155580.8432 300.1274 -190249.2945 -155483.8558 299.5136 -27.9920 3.6454 563375.7191 -4.1096 -4.1910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3235000 WRITING VELOCITIES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3236000 282.285 59.194 -146.386 59.1941 109.319 73.1258 -146.388 73.1268 130.982 GPRESSURE: 3236000 273.271 37.7841 -151.795 46.0376 114.548 39.6233 -130.111 40.819 224.707 PRESSAVG: 3236000 20.386 11.4586 2.59363 11.4586 -28.2502 -20.0089 2.59362 -20.0088 19.7352 GPRESSAVG: 3236000 20.4225 11.3022 2.97136 11.5813 -28.233 -19.6486 3.07344 -20.4159 19.5595 TIMING: 3236000 CPU: 8522.82, 0.00260397/step Wall: 8522.82, 0.00260397/step, 4.89257 hours remaining, 211.253906 MB of memory in use. ENERGY: 3236000 621.7264 1903.2266 1858.3582 104.7841 -212894.7302 18417.7130 0.0000 0.0000 34628.9536 -155359.9683 299.7855 -189988.9219 -155268.1594 300.2953 174.1953 204.1755 563143.0092 3.9570 3.9163 LDB: ============= START OF LOAD BALANCING ============== 8526.96 LDB: ============== END OF LOAD BALANCING =============== 8526.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8526.96 LDB: ============= START OF LOAD BALANCING ============== 8527.22 LDB: Largest compute 5797 load 0.024998 is 20.8% of average load 0.120337 LDB: Average compute 0.001361 is 1.1% of average load 0.120337 LDB: TIME 8527.22 LOAD: AVG 0.120337 MAX 0.167537 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 8527.22 LOAD: AVG 0.120337 MAX 0.167537 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: TIME 8527.22 LOAD: AVG 0.120337 MAX 0.167537 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: ============== END OF LOAD BALANCING =============== 8527.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8527.23 PRESSURE: 3237000 -190.531 -76.0499 -92.941 -76.049 27.955 -153.979 -92.9417 -153.979 -185.864 GPRESSURE: 3237000 -160.976 -131.219 -88.1021 -10.8145 85.1312 -181.234 -78.7126 -35.8665 -166.496 PRESSAVG: 3237000 -4.57959 -31.8784 -22.7523 -31.8784 21.0463 8.07237 -22.7523 8.07235 -22.8486 GPRESSAVG: 3237000 -4.82242 -31.6332 -22.7451 -31.7216 20.8009 8.31442 -23.0084 8.38107 -22.5389 TIMING: 3237000 CPU: 8525.43, 0.00261029/step Wall: 8525.43, 0.00261029/step, 4.90373 hours remaining, 210.816406 MB of memory in use. ENERGY: 3237000 658.0304 1876.9791 1834.6683 101.4901 -212421.2805 17813.8589 0.0000 0.0000 34489.3190 -155646.9346 298.5767 -190136.2536 -155555.3388 299.5637 -116.1467 -80.7802 561873.1272 -2.1273 -2.1868 PRESSURE: 3238000 6.54524 -58.9336 -24.3079 -58.9334 -53.9604 -30.1487 -24.3068 -30.1485 -331.375 GPRESSURE: 3238000 13.3119 -98.2616 -134.899 44.4436 9.32092 -26.9882 62.0539 -74.4149 -299.24 PRESSAVG: 3238000 15.656 1.35706 2.42397 1.35707 -7.2604 -8.53915 2.42393 -8.53913 -3.85294 GPRESSAVG: 3238000 15.7709 1.42046 2.13024 1.04169 -7.35264 -8.91105 2.57117 -8.7876 -3.78716 TIMING: 3238000 CPU: 8528.03, 0.00260023/step Wall: 8528.03, 0.00260023/step, 4.8841 hours remaining, 210.816406 MB of memory in use. ENERGY: 3238000 655.2091 1903.3645 1841.0505 112.6553 -212785.5022 18050.5079 0.0000 0.0000 34614.6919 -155608.0229 299.6620 -190222.7148 -155520.8322 299.1098 -126.2633 -92.2025 562834.6401 1.5142 1.5437 PRESSURE: 3239000 -119.713 34.9597 95.5711 34.959 -381.315 -54.7537 95.5711 -54.7531 -177.167 GPRESSURE: 3239000 -102.386 85.863 135.101 -94.7665 -333.146 -40.3267 79.0576 -39.879 -133.057 PRESSAVG: 3239000 2.36902 -2.55569 10.411 -2.55575 -32.2647 -15.9709 10.411 -15.9709 25.2911 GPRESSAVG: 3239000 2.26701 -2.58994 10.2751 -3.0054 -32.3599 -16.4407 10.4931 -15.8054 25.2222 TIMING: 3239000 CPU: 8530.63, 0.0026026/step Wall: 8530.63, 0.0026026/step, 4.88783 hours remaining, 210.816406 MB of memory in use. ENERGY: 3239000 637.7610 1943.5854 1852.7409 101.7559 -212862.3373 17871.8647 0.0000 0.0000 34457.9345 -155996.6950 298.3050 -190454.6295 -155903.6322 299.0956 -226.0651 -189.5298 562136.8099 -1.5349 -1.6236 PRESSURE: 3240000 62.8294 -152.497 166.642 -152.496 84.2005 -48.0417 166.641 -48.0404 175.333 GPRESSURE: 3240000 175.092 -85.4186 143.772 -96.7869 89.9637 -82.5794 192.56 2.351 161.293 PRESSAVG: 3240000 26.5514 -18.4014 13.3244 -18.4014 -22.131 7.99374 13.3244 7.99374 -4.89833 GPRESSAVG: 3240000 26.5997 -18.8037 13.7387 -17.9326 -22.0975 8.48526 13.0437 8.57314 -4.93609 TIMING: 3240000 CPU: 8533.23, 0.0026036/step Wall: 8533.23, 0.0026036/step, 4.88898 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240000 655.3177 1901.2834 1851.6195 106.1877 -212949.8004 18298.7242 0.0000 0.0000 34470.5996 -155666.0682 298.4146 -190136.6678 -155569.3686 299.1155 107.4542 142.1163 560962.6534 -0.1593 -0.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3240000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3240000 WRITING COORDINATES TO RESTART FILE AT STEP 3240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8538.22 LDB: ============== END OF LOAD BALANCING =============== 8538.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8538.22 LDB: ============= START OF LOAD BALANCING ============== 8538.48 LDB: Largest compute 5797 load 0.024323 is 20.2% of average load 0.120295 LDB: Average compute 0.001357 is 1.1% of average load 0.120295 LDB: TIME 8538.48 LOAD: AVG 0.120295 MAX 0.166362 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 8538.48 LOAD: AVG 0.120295 MAX 0.166362 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.656 MB LDB: TIME 8538.48 LOAD: AVG 0.120295 MAX 0.166362 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8538.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8538.49 PRESSURE: 3241000 -150.865 -7.57675 31.2297 -7.576 -12.3047 -49.9083 31.2285 -49.9081 144.128 GPRESSURE: 3241000 -151.141 47.562 5.93769 5.27684 39.6611 -6.51229 127.388 -92.4307 198.302 PRESSAVG: 3241000 -6.18308 -9.62074 -2.44913 -9.62074 21.0032 9.33533 -2.44912 9.33538 -19.4586 GPRESSAVG: 3241000 -6.19333 -9.43437 -2.68646 -9.54451 20.9107 9.33914 -2.35618 8.60452 -19.3974 TIMING: 3241000 CPU: 8536.69, 0.00345652/step Wall: 8536.69, 0.00345652/step, 6.48962 hours remaining, 211.257812 MB of memory in use. ENERGY: 3241000 671.5769 1900.8263 1840.5155 110.1280 -212860.6219 18109.3051 0.0000 0.0000 34583.6399 -155644.6302 299.3932 -190228.2702 -155550.7433 299.2977 -6.3472 28.9407 561554.0779 -1.5462 -1.5600 PRESSURE: 3242000 16.6447 192.667 144.332 192.668 92.1864 -157.244 144.33 -157.243 168.071 GPRESSURE: 3242000 28.4419 127.784 172.864 212.323 111.893 -159.193 85.012 -169.892 230.066 PRESSAVG: 3242000 9.63158 3.1411 1.87596 3.14112 -3.54091 -28.7483 1.87596 -28.7483 1.38167 GPRESSAVG: 3242000 9.7324 2.96036 1.87759 2.66262 -3.69308 -29.2153 1.93511 -28.1523 1.47951 TIMING: 3242000 CPU: 8539.3, 0.00260983/step Wall: 8539.3, 0.00260983/step, 4.89923 hours remaining, 211.257812 MB of memory in use. ENERGY: 3242000 653.1504 1899.1558 1832.8033 97.8296 -213085.8583 18385.1520 0.0000 0.0000 34620.4847 -155597.2825 299.7122 -190217.7672 -155502.8145 299.8034 92.3009 123.4670 560839.2141 2.4908 2.5063 PRESSURE: 3243000 107.702 147.232 240.806 147.232 83.0854 -42.6462 240.806 -42.6466 362.863 GPRESSURE: 3243000 140.627 95.3019 275.813 152.462 183.452 -120.384 242.92 -5.62701 337.692 PRESSAVG: 3243000 -36.2674 18.3757 0.726135 18.3758 -3.96847 -3.64553 0.726095 -3.6455 38.8865 GPRESSAVG: 3243000 -36.5394 18.1297 0.940711 18.6044 -3.82155 -3.59806 0.176822 -3.51324 39.0207 TIMING: 3243000 CPU: 8541.9, 0.0026032/step Wall: 8541.9, 0.0026032/step, 4.88606 hours remaining, 211.257812 MB of memory in use. ENERGY: 3243000 641.3419 1933.1591 1846.1225 104.1098 -213197.8026 18551.0823 0.0000 0.0000 34493.1631 -155628.8238 298.6100 -190121.9869 -155536.7261 299.4982 184.5502 220.5905 561494.2879 -0.4498 -0.4467 PRESSURE: 3244000 -58.1171 -22.2376 -56.9554 -22.2381 200.43 -75.5478 -56.9553 -75.5485 -120.365 GPRESSURE: 3244000 -95.1204 -68.9543 -54.6337 0.334945 262.633 -133.901 -107.326 -15.6877 -63.3654 PRESSAVG: 3244000 -38.5767 19.2341 16.9341 19.2341 45.1848 -3.53176 16.9341 -3.53179 21.3863 GPRESSAVG: 3244000 -38.5046 19.5084 17.0287 19.0095 45.0664 -3.29975 17.3715 -3.46724 21.1915 TIMING: 3244000 CPU: 8544.51, 0.00260906/step Wall: 8544.51, 0.00260906/step, 4.89634 hours remaining, 211.257812 MB of memory in use. ENERGY: 3244000 651.4746 1871.5370 1864.3125 113.0598 -213088.8970 18250.5940 0.0000 0.0000 34664.8156 -155673.1034 300.0960 -190337.9191 -155578.0548 299.7030 7.3160 34.7158 562308.1116 9.3315 9.2511 LDB: ============= START OF LOAD BALANCING ============== 8548.66 LDB: ============== END OF LOAD BALANCING =============== 8548.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8548.66 LDB: ============= START OF LOAD BALANCING ============== 8548.92 LDB: Largest compute 5797 load 0.025647 is 21.3% of average load 0.120199 LDB: Average compute 0.001364 is 1.1% of average load 0.120199 LDB: TIME 8548.93 LOAD: AVG 0.120199 MAX 0.168919 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 8548.93 LOAD: AVG 0.120199 MAX 0.168919 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 8548.93 LOAD: AVG 0.120199 MAX 0.168919 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: ============== END OF LOAD BALANCING =============== 8548.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8548.93 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3245000 WRITING COORDINATES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3245000 0.506819 128.211 48.6449 128.211 139.118 -40.4654 48.6445 -40.4658 39.8755 GPRESSURE: 3245000 95.066 110.257 65.2454 161.198 117.635 -20.0742 -38.7503 -193.031 54.4538 PRESSAVG: 3245000 -4.00327 9.67544 -0.914959 9.67542 23.4063 23.3187 -0.914962 23.3188 -4.1909 GPRESSAVG: 3245000 -3.90893 9.36406 -1.2254 10.087 23.1609 23.136 -1.13625 22.9031 -4.20099 TIMING: 3245000 CPU: 8547.15, 0.00263862/step Wall: 8547.15, 0.00263862/step, 4.95108 hours remaining, 211.023438 MB of memory in use. ENERGY: 3245000 617.6268 1940.6919 1822.6398 114.5390 -212568.4049 18067.0924 0.0000 0.0000 34570.2307 -155435.5844 299.2771 -190005.8151 -155343.6837 299.7944 59.8335 89.0516 562529.1809 5.0707 5.0170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3245000 WRITING VELOCITIES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3246000 135.762 65.9372 148.733 65.9372 -320.012 -173.945 148.733 -173.945 -248.785 GPRESSURE: 3246000 126.417 74.5944 24.1537 -0.147622 -244.727 -55.0796 149.314 -211.124 -212.514 PRESSAVG: 3246000 2.53471 -14.9007 6.40555 -14.9007 22.1766 -21.6601 6.40555 -21.6601 -22.0337 GPRESSAVG: 3246000 2.20126 -15.1996 6.40526 -14.931 22.2949 -21.1479 6.40841 -22.0498 -22.1215 TIMING: 3246000 CPU: 8549.77, 0.00261689/step Wall: 8549.77, 0.00261689/step, 4.90959 hours remaining, 211.023438 MB of memory in use. ENERGY: 3246000 648.1124 1897.9392 1840.2930 118.4756 -212470.4382 17930.5352 0.0000 0.0000 34665.0378 -155370.0450 300.0979 -190035.0828 -155277.3551 299.5348 -144.3449 -110.2751 561938.5477 0.8925 0.7915 PRESSURE: 3247000 -272.706 -103.756 34.7217 -103.757 -53.4494 34.0559 34.7209 34.0562 -254.76 GPRESSURE: 3247000 -199.428 -164.998 -14.1349 -19.2744 -0.312948 69.1782 43.0813 12.7403 -273.07 PRESSAVG: 3247000 -1.20905 6.55818 14.8635 6.55819 13.1026 -8.92284 14.8635 -8.92286 -1.83384 GPRESSAVG: 3247000 -0.985227 7.17821 14.9922 6.05202 12.9495 -9.46231 14.9888 -8.58591 -1.90434 TIMING: 3247000 CPU: 8552.38, 0.00261269/step Wall: 8552.38, 0.00261269/step, 4.90097 hours remaining, 211.023438 MB of memory in use. ENERGY: 3247000 685.2722 1896.7685 1853.0778 107.8660 -212456.3884 17750.7966 0.0000 0.0000 34541.2469 -155621.3605 299.0262 -190162.6074 -155529.0795 299.2622 -193.6383 -157.6035 561747.2031 3.3532 3.3533 PRESSURE: 3248000 9.51819 -41.3818 60.3664 -41.3803 -9.23936 -146.488 60.366 -146.488 -102.106 GPRESSURE: 3248000 77.302 -57.2179 152.369 -34.0265 19.1499 -93.301 69.6319 -102.234 -95.5848 PRESSAVG: 3248000 27.3497 7.64563 23.5255 7.64567 -2.34942 -30.5934 23.5255 -30.5933 -22.7524 GPRESSAVG: 3248000 27.43 7.36972 23.3874 7.77916 -2.20989 -30.284 23.371 -30.4809 -22.7654 TIMING: 3248000 CPU: 8554.99, 0.00260671/step Wall: 8554.99, 0.00260671/step, 4.88902 hours remaining, 211.023438 MB of memory in use. ENERGY: 3248000 630.1257 1859.7896 1852.7414 113.5000 -212448.8328 17928.9907 0.0000 0.0000 34710.0194 -155353.6660 300.4873 -190063.6855 -155254.5662 300.4686 -33.9424 0.2891 561544.8916 0.7493 0.8183 LDB: ============= START OF LOAD BALANCING ============== 8559.13 LDB: ============== END OF LOAD BALANCING =============== 8559.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8559.13 LDB: ============= START OF LOAD BALANCING ============== 8559.39 LDB: Largest compute 5797 load 0.025156 is 20.9% of average load 0.120358 LDB: Average compute 0.001356 is 1.1% of average load 0.120358 LDB: TIME 8559.4 LOAD: AVG 0.120358 MAX 0.167146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 8559.4 LOAD: AVG 0.120358 MAX 0.167146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 8559.4 LOAD: AVG 0.120358 MAX 0.167146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8559.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8559.4 PRESSURE: 3249000 -112.987 173.276 -80.4909 173.277 -264.843 -59.1722 -80.491 -59.1733 -220.803 GPRESSURE: 3249000 -115.878 193.87 6.80747 237.153 -197.657 -54.7799 -136.21 -61.8329 -182.629 PRESSAVG: 3249000 19.412 -1.35395 21.6437 -1.35391 -9.44011 -32.3472 21.6437 -32.3471 -7.66113 GPRESSAVG: 3249000 19.2347 -1.34439 21.5338 -1.16063 -9.33471 -32.2671 21.9834 -32.7873 -7.48026 TIMING: 3249000 CPU: 8557.61, 0.00262102/step Wall: 8557.61, 0.00262102/step, 4.91513 hours remaining, 211.457031 MB of memory in use. ENERGY: 3249000 669.2778 1854.7568 1816.9640 94.9167 -212549.9493 17959.8732 0.0000 0.0000 34404.7032 -155749.4576 297.8442 -190154.1608 -155655.4058 300.0771 -199.5443 -165.3880 562441.7084 0.7703 0.8066 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3250000 WRITING COORDINATES TO RESTART FILE AT STEP 3250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3250000 -135.591 -51.2307 43.3308 -51.2297 -244.445 24.6726 43.3316 24.6724 63.378 GPRESSURE: 3250000 -82.7066 4.90492 12.338 -64.4694 -239.794 35.1337 29.1821 -6.58674 100.262 PRESSAVG: 3250000 6.98833 6.46315 32.3646 6.46318 -14.3167 -19.7492 32.3646 -19.7492 14.0361 GPRESSAVG: 3250000 7.26053 6.39422 32.929 6.64472 -14.636 -19.8445 31.7041 -19.4482 14.0612 TIMING: 3250000 CPU: 8560.34, 0.00273838/step Wall: 8560.34, 0.00273838/step, 5.13446 hours remaining, 211.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3250000 610.0677 1906.1006 1815.8945 113.1096 -212873.3834 17960.5193 0.0000 0.0000 34601.2801 -155866.4117 299.5459 -190467.6917 -155769.3898 299.4368 -105.5528 -74.0797 562717.8021 2.2359 2.2286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250000 PRESSURE: 3251000 -265.53 49.9672 3.94546 49.9664 -135.462 17.8875 3.94396 17.888 31.2539 GPRESSURE: 3251000 -237.124 16.7965 -13.6394 120.302 -105.681 88.4336 -96.3758 33.3314 71.8769 PRESSAVG: 3251000 4.54863 7.6244 2.5244 7.62442 -16.5213 -9.23685 2.52442 -9.2369 26.0435 GPRESSAVG: 3251000 4.3955 8.036 2.46026 7.38876 -16.4265 -9.40578 2.81432 -9.51218 26.168 TIMING: 3251000 CPU: 8562.96, 0.00261468/step Wall: 8562.96, 0.00261468/step, 4.90179 hours remaining, 211.582031 MB of memory in use. ENERGY: 3251000 625.3906 1839.6099 1828.6000 111.4869 -213012.3269 17993.5050 0.0000 0.0000 34676.5571 -155937.1774 300.1976 -190613.7344 -155840.4733 298.3977 -123.2461 -90.3095 561464.4188 4.6903 4.7124 PRESSURE: 3252000 -155.14 -126.23 180.23 -126.231 -216.573 15.9988 180.229 15.999 186.19 GPRESSURE: 3252000 -94.4464 -92.2222 184.275 -168.541 -183.97 -17.4399 147.315 37.7942 196.718 PRESSAVG: 3252000 -16.1902 5.48514 16.6323 5.48509 -29.2171 7.42573 16.6323 7.42574 45.3821 GPRESSAVG: 3252000 -16.0994 5.14108 15.8528 5.54578 -29.2912 7.53193 16.8698 7.75773 45.5209 TIMING: 3252000 CPU: 8565.57, 0.00261028/step Wall: 8565.57, 0.00261028/step, 4.89283 hours remaining, 211.582031 MB of memory in use. ENERGY: 3252000 689.4330 1851.1877 1846.5961 107.8468 -212690.8677 17998.0019 0.0000 0.0000 34332.7045 -155865.0977 297.2209 -190197.8022 -155771.7895 298.3896 -61.8412 -27.2327 562168.0967 -0.0084 0.0434 LDB: ============= START OF LOAD BALANCING ============== 8569.71 LDB: ============== END OF LOAD BALANCING =============== 8569.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8569.72 LDB: ============= START OF LOAD BALANCING ============== 8569.98 LDB: Largest compute 5797 load 0.026830 is 22.3% of average load 0.120303 LDB: Average compute 0.001361 is 1.1% of average load 0.120303 LDB: TIME 8569.98 LOAD: AVG 0.120303 MAX 0.167305 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.133 MB LDB: TIME 8569.98 LOAD: AVG 0.120303 MAX 0.167305 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: TIME 8569.98 LOAD: AVG 0.120303 MAX 0.167305 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8569.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8569.99 PRESSURE: 3253000 -141.573 0.544297 -29.6979 0.544481 -4.44472 92.8776 -29.6982 92.879 77.5535 GPRESSURE: 3253000 -123.12 43.0235 26.4138 36.5547 32.1388 44.7196 -41.762 67.3356 131.731 PRESSAVG: 3253000 3.24258 -8.39417 25.722 -8.39418 -8.18462 22.4491 25.722 22.4491 24.389 GPRESSAVG: 3253000 3.47805 -8.45396 26.0749 -8.84022 -8.21814 22.5444 25.9341 22.1401 24.2148 TIMING: 3253000 CPU: 8568.19, 0.00262073/step Wall: 8568.19, 0.00262073/step, 4.91169 hours remaining, 212.476562 MB of memory in use. ENERGY: 3253000 654.3008 1874.2996 1829.0458 101.9894 -213032.3689 18265.3585 0.0000 0.0000 34363.2374 -155944.1373 297.4852 -190307.3747 -155848.8157 298.1429 -22.8214 13.5834 561064.5637 6.4823 6.4916 PRESSURE: 3254000 4.31486 93.8087 107.571 93.8089 -164.467 -104.074 107.57 -104.075 -85.3695 GPRESSURE: 3254000 -22.2716 50.1597 167.551 154.011 -50.502 -25.6922 58.8791 -161.212 -64.0007 PRESSAVG: 3254000 9.70451 -0.986611 -8.69808 -0.986599 3.63638 -18.0626 -8.69805 -18.0625 3.94819 GPRESSAVG: 3254000 9.95962 -0.676478 -8.84793 -0.953506 3.69699 -18.1742 -8.87056 -18.0879 4.05161 TIMING: 3254000 CPU: 8570.8, 0.00260703/step Wall: 8570.8, 0.00260703/step, 4.88529 hours remaining, 212.546875 MB of memory in use. ENERGY: 3254000 641.2454 1843.0132 1864.8046 103.1814 -212818.8482 18095.9087 0.0000 0.0000 34462.0111 -155808.6837 298.3403 -190270.6948 -155718.3025 298.9832 -81.8406 -45.5914 563009.7088 5.7630 5.9027 PRESSURE: 3255000 42.3211 150.319 30.8964 150.318 -45.4461 -233.951 30.8959 -233.951 -20.3847 GPRESSURE: 3255000 109.18 128.13 57.6897 173.953 6.22347 -224.858 3.0544 -257.47 -41.504 PRESSAVG: 3255000 1.91047 -6.87451 -3.04942 -6.87448 -36.864 3.49742 -3.04946 3.49744 32.4576 GPRESSAVG: 3255000 1.85504 -7.21147 -2.90789 -6.49315 -36.8297 3.74832 -3.16231 3.45258 32.2678 TIMING: 3255000 CPU: 8573.41, 0.00261028/step Wall: 8573.41, 0.00261028/step, 4.89065 hours remaining, 212.546875 MB of memory in use. ENERGY: 3255000 665.0050 1904.7562 1837.2257 97.8029 -212984.2835 18063.3061 0.0000 0.0000 34478.3104 -155937.8772 298.4814 -190416.1876 -155839.2012 298.4731 -7.8366 24.6331 561485.9123 -0.8320 -0.9023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3255000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3255000 WRITING COORDINATES TO RESTART FILE AT STEP 3255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3256000 35.6803 88.8558 25.1286 88.8558 -184.473 -59.8536 25.1289 -59.8523 -34.4565 GPRESSURE: 3256000 44.0867 65.561 -34.8205 160.481 -156.889 37.5744 -33.4273 -136.869 38.5166 PRESSAVG: 3256000 -2.59409 1.7523 57.3881 1.75229 22.4675 12.0889 57.3882 12.0889 -13.4442 GPRESSAVG: 3256000 -2.53324 1.83424 57.0704 1.42072 22.4637 12.1848 57.5546 12.0354 -13.3828 TIMING: 3256000 CPU: 8576.03, 0.00262503/step Wall: 8576.03, 0.00262503/step, 4.91755 hours remaining, 212.546875 MB of memory in use. ENERGY: 3256000 625.0117 1887.7623 1847.9676 105.3877 -213328.0652 18130.6839 0.0000 0.0000 34887.7425 -155843.5095 302.0259 -190731.2519 -155748.9802 298.9130 -61.0830 -24.7618 560560.6364 2.1431 2.1826 LDB: ============= START OF LOAD BALANCING ============== 8580.18 LDB: ============== END OF LOAD BALANCING =============== 8580.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8580.18 LDB: ============= START OF LOAD BALANCING ============== 8580.44 LDB: Largest compute 5797 load 0.027925 is 23.2% of average load 0.120346 LDB: Average compute 0.001354 is 1.1% of average load 0.120346 LDB: TIME 8580.45 LOAD: AVG 0.120346 MAX 0.168484 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.734 MB LDB: TIME 8580.45 LOAD: AVG 0.120346 MAX 0.168484 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: TIME 8580.45 LOAD: AVG 0.120346 MAX 0.168484 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: ============== END OF LOAD BALANCING =============== 8580.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8580.45 PRESSURE: 3257000 178.939 -10.8397 131.967 -10.8392 79.8845 159.842 131.968 159.843 -54.6871 GPRESSURE: 3257000 247.868 -64.2647 90.6971 14.2089 81.7782 214.016 212.894 176.106 -20.2139 PRESSAVG: 3257000 13.3432 19.1446 2.49183 19.1446 -29.0038 10.9597 2.49181 10.9597 17.3501 GPRESSAVG: 3257000 13.457 18.7052 3.09417 19.22 -29.0398 10.8453 2.3859 10.7489 17.437 TIMING: 3257000 CPU: 8578.65, 0.00261862/step Wall: 8578.65, 0.00261862/step, 4.90482 hours remaining, 213.070312 MB of memory in use. ENERGY: 3257000 618.6598 1863.1873 1843.1810 100.1034 -213199.8312 18290.3508 0.0000 0.0000 34618.6346 -155865.7143 299.6962 -190484.3488 -155770.1456 299.3151 68.0456 103.1441 561480.4928 0.5632 0.6181 PRESSURE: 3258000 -231.4 -53.935 -88.857 -53.9339 -48.1459 14.1303 -88.8583 14.1293 -108.608 GPRESSURE: 3258000 -211.436 -7.2103 -165.968 -107.186 -40.8694 -13.5149 -8.93328 -39.0812 -35.8418 PRESSAVG: 3258000 -9.39034 -4.90201 7.355 -4.902 24.8145 12.6268 7.35501 12.6268 -10.1253 GPRESSAVG: 3258000 -9.23095 -4.2258 7.40395 -4.90865 24.7272 12.58 7.63041 12.6027 -10.0397 TIMING: 3258000 CPU: 8581.55, 0.00289444/step Wall: 8581.55, 0.00289444/step, 5.42065 hours remaining, 213.140625 MB of memory in use. ENERGY: 3258000 647.5535 1911.9372 1864.7488 109.0762 -212578.8865 18011.1453 0.0000 0.0000 34684.8449 -155349.5807 300.2694 -190034.4256 -155251.4799 299.6633 -129.3845 -96.0490 561964.8820 1.7663 1.8189 PRESSURE: 3259000 -124.232 -4.34401 -160.197 -4.34394 -196.157 -149.93 -160.197 -149.929 -186.797 GPRESSURE: 3259000 10.8815 38.3825 -130.173 -106.085 -211.111 -85.7077 -166.787 -210.393 -203.543 PRESSAVG: 3259000 33.9577 -8.12367 -37.9366 -8.12367 -2.17788 -32.81 -37.9366 -32.81 -32.2406 GPRESSAVG: 3259000 33.6189 -8.41482 -37.7438 -8.00078 -2.27567 -32.6876 -38.3597 -32.9134 -31.8226 TIMING: 3259000 CPU: 8584.15, 0.00260595/step Wall: 8584.15, 0.00260595/step, 4.87964 hours remaining, 213.140625 MB of memory in use. ENERGY: 3259000 644.6987 1875.7482 1845.5659 114.0471 -212317.1992 17939.4514 0.0000 0.0000 34556.8947 -155340.7932 299.1617 -189897.6879 -155246.4338 300.5143 -169.0620 -134.5907 563622.5367 -0.1536 -0.1598 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3260000 WRITING COORDINATES TO RESTART FILE AT STEP 3260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3260000 -3.06716 -57.5373 64.3531 -57.5377 127.474 135.82 64.352 135.821 31.389 GPRESSURE: 3260000 -23.1727 55.198 58.9048 -108.23 168.914 105.934 78.5672 105.119 120.273 PRESSAVG: 3260000 -27.4041 -27.8645 14.0098 -27.8644 18.6471 -23.8211 14.0098 -23.821 3.45872 GPRESSAVG: 3260000 -27.4081 -27.9164 13.8973 -27.9531 18.4587 -23.9356 14.2998 -23.8007 3.43879 TIMING: 3260000 CPU: 8586.76, 0.00261169/step Wall: 8586.76, 0.00261169/step, 4.88966 hours remaining, 213.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260000 607.0129 1907.6662 1851.9777 118.9321 -212852.9174 18234.0417 0.0000 0.0000 34853.8638 -155279.4231 301.7326 -190133.2869 -155186.4477 300.7838 51.9321 88.6712 563238.2942 -1.7661 -1.8369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3260000 LDB: ============= START OF LOAD BALANCING ============== 8590.91 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8590.91 LDB: =============== DONE WITH MIGRATION ================ 8590.91 LDB: ============= START OF LOAD BALANCING ============== 8591.18 LDB: Largest compute 5797 load 0.027721 is 23.0% of average load 0.120354 LDB: Average compute 0.001366 is 1.1% of average load 0.120354 LDB: TIME 8591.18 LOAD: AVG 0.120354 MAX 0.167273 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 8591.18 LOAD: AVG 0.120354 MAX 0.167273 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 8591.18 LOAD: AVG 0.120354 MAX 0.167273 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 8591.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8591.19 PRESSURE: 3261000 -65.5572 1.89695 -44.7227 1.89647 -228.03 -148.384 -44.7224 -148.385 162.618 GPRESSURE: 3261000 -64.7708 -71.812 -81.4505 56.8405 -179.229 -130.903 -21.6778 -68.7431 215.626 PRESSAVG: 3261000 -18.001 18.8403 22.439 18.8403 22.5141 -34.5729 22.4391 -34.5729 3.37272 GPRESSAVG: 3261000 -17.8126 18.8708 22.7031 18.993 22.609 -34.6814 22.3342 -34.5878 3.01896 TIMING: 3261000 CPU: 8589.39, 0.00262468/step Wall: 8589.39, 0.00262468/step, 4.91325 hours remaining, 212.296875 MB of memory in use. ENERGY: 3261000 618.0061 1924.2635 1824.2735 101.5987 -212615.7421 18055.4551 0.0000 0.0000 34839.4274 -155252.7178 301.6076 -190092.1453 -155159.2033 300.6219 -43.6564 -9.4579 563727.6308 2.6286 2.6051 PRESSURE: 3262000 72.4993 35.8992 -130.543 35.9 -79.47 -42.586 -130.542 -42.5864 0.0195656 GPRESSURE: 3262000 112.375 127.779 -151.817 -63.9332 -116.206 -1.41716 -90.7834 0.0195167 101.774 PRESSAVG: 3262000 -2.87746 8.88818 -5.19158 8.88816 13.7654 28.0541 -5.19158 28.0541 -8.17228 GPRESSAVG: 3262000 -2.9932 8.9047 -5.34447 8.97133 14.0014 27.7674 -4.82726 28.1827 -8.30343 TIMING: 3262000 CPU: 8591.99, 0.00260108/step Wall: 8591.99, 0.00260108/step, 4.86835 hours remaining, 212.296875 MB of memory in use. ENERGY: 3262000 632.0949 1928.4602 1837.9505 104.8392 -212292.1256 17844.2653 0.0000 0.0000 34815.9800 -155128.5354 301.4046 -189944.5155 -155034.8918 300.4470 -2.3170 32.6476 561420.2589 0.9052 0.9016 PRESSURE: 3263000 147.395 -215.124 -31.6345 -215.124 -125.53 -97.3571 -31.6334 -97.3548 -228.064 GPRESSURE: 3263000 109.751 -218.381 -35.7023 -208.632 -1.85411 -90.361 -81.6886 -51.262 -219.001 PRESSAVG: 3263000 8.71045 5.55379 -5.17739 5.55381 -7.44495 -0.719785 -5.1774 -0.719791 0.72902 GPRESSAVG: 3263000 8.482 5.80925 -5.69762 5.43449 -7.5377 -0.596828 -5.21593 -0.086646 0.955407 TIMING: 3263000 CPU: 8594.59, 0.00259815/step Wall: 8594.59, 0.00259815/step, 4.86215 hours remaining, 212.296875 MB of memory in use. ENERGY: 3263000 636.4270 1896.2228 1857.6347 118.5886 -212701.9253 18046.5983 0.0000 0.0000 34840.5960 -155305.8580 301.6177 -190146.4539 -155210.3406 300.9735 -68.7329 -37.0345 563415.3457 0.6648 0.6332 PRESSURE: 3264000 -136.417 -14.8137 28.3228 -14.8133 -101.698 66.6022 28.3234 66.6012 -103.56 GPRESSURE: 3264000 -55.1313 -10.8899 -19.5804 -54.4387 -105.789 167.225 37.19 47.047 -82.3357 PRESSAVG: 3264000 41.32 -35.6608 -34.2854 -35.6608 -22.3668 -0.758896 -34.2853 -0.758864 -19.2892 GPRESSAVG: 3264000 41.553 -35.5341 -34.2778 -35.4606 -22.679 -0.574849 -34.4782 -1.71128 -19.4697 TIMING: 3264000 CPU: 8597.19, 0.00259807/step Wall: 8597.19, 0.00259807/step, 4.86128 hours remaining, 212.296875 MB of memory in use. ENERGY: 3264000 656.8325 1871.7948 1832.6012 108.5404 -212347.9469 17947.8598 0.0000 0.0000 34605.6447 -155324.6735 299.5837 -189930.3182 -155230.7766 299.8189 -113.8917 -81.0854 561846.2323 -0.1120 -0.1986 LDB: ============= START OF LOAD BALANCING ============== 8601.33 LDB: ============== END OF LOAD BALANCING =============== 8601.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8601.33 LDB: ============= START OF LOAD BALANCING ============== 8601.59 LDB: Largest compute 5797 load 0.026813 is 22.3% of average load 0.120285 LDB: Average compute 0.001357 is 1.1% of average load 0.120285 LDB: TIME 8601.6 LOAD: AVG 0.120285 MAX 0.168886 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 8601.6 LOAD: AVG 0.120285 MAX 0.168886 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.184 MB LDB: TIME 8601.6 LOAD: AVG 0.120285 MAX 0.168886 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8601.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8601.6 PRESSURE: 3265000 -97.905 105.882 -29.7682 105.883 -77.7826 -165.54 -29.7677 -165.54 95.6092 GPRESSURE: 3265000 -90.652 121.055 -23.5667 111.553 -33.4213 -150.495 -26.5017 -122.696 151.298 PRESSAVG: 3265000 1.68732 -22.9351 -18.4363 -22.9351 -9.35507 -15.3433 -18.4363 -15.3433 9.8872 GPRESSAVG: 3265000 1.38931 -23.3785 -18.5583 -22.9334 -9.01059 -15.5205 -18.3233 -14.7867 9.72824 TIMING: 3265000 CPU: 8599.81, 0.00262132/step Wall: 8599.81, 0.00262132/step, 4.90406 hours remaining, 211.585938 MB of memory in use. ENERGY: 3265000 641.0767 1834.4589 1831.2041 102.4160 -212810.3441 18168.2914 0.0000 0.0000 34618.6462 -155614.2509 299.6963 -190232.8971 -155521.6151 300.1973 -26.6928 9.0750 559721.9176 0.7398 0.7023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3265000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3265000 WRITING COORDINATES TO RESTART FILE AT STEP 3265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3266000 -118.724 1.29017 -0.123324 1.28997 -11.5726 101.062 -0.123819 101.061 98.9764 GPRESSURE: 3266000 -123.379 3.93542 35.1646 -39.6556 16.0221 120.567 -13.699 34.0476 174.606 PRESSAVG: 3266000 -5.5666 21.4391 -8.3471 21.4392 16.0169 -37.7976 -8.34714 -37.7976 -22.9837 GPRESSAVG: 3266000 -5.04873 21.7898 -8.32622 21.1695 15.5336 -37.6512 -8.32087 -37.7248 -22.707 TIMING: 3266000 CPU: 8602.48, 0.00267097/step Wall: 8602.48, 0.00267097/step, 4.99619 hours remaining, 211.585938 MB of memory in use. ENERGY: 3266000 632.6390 1926.8175 1826.2551 112.0262 -213256.1700 18356.6386 0.0000 0.0000 34475.0043 -155926.7894 298.4528 -190401.7936 -155829.1275 299.0758 -10.4401 22.4161 563736.7276 -4.1778 -4.0740 PRESSURE: 3267000 -284.698 140.852 -35.1471 140.853 -33.2038 -53.4999 -35.1462 -53.4992 -57.3163 GPRESSURE: 3267000 -128.581 83.2075 -61.3263 117.098 -127.956 -12.4092 -96.2239 -6.25446 -26.83 PRESSAVG: 3267000 9.4816 -5.70871 -18.0442 -5.7087 -0.0409357 34.6891 -18.0442 34.6891 18.6605 GPRESSAVG: 3267000 9.45294 -6.43572 -17.8741 -5.04601 0.427495 34.9291 -18.3117 34.3015 18.3112 TIMING: 3267000 CPU: 8605.08, 0.00260028/step Wall: 8605.08, 0.00260028/step, 4.86325 hours remaining, 211.585938 MB of memory in use. ENERGY: 3267000 652.2372 1884.2997 1827.1553 104.5503 -212824.9730 17950.0273 0.0000 0.0000 34567.6807 -155839.0225 299.2551 -190406.7031 -155746.7407 298.7492 -125.0727 -94.4558 561108.5602 9.3670 9.3972 PRESSURE: 3268000 -186.165 -86.7619 -95.2757 -86.7607 15.5852 100.376 -95.275 100.376 -30.0338 GPRESSURE: 3268000 -87.3029 -72.4399 -22.5601 -65.0182 34.6695 -0.896282 -139.558 136.511 -41.2404 PRESSAVG: 3268000 11.1292 -48.1111 13.1054 -48.1111 -31.8783 -6.36742 13.1054 -6.36744 7.62754 GPRESSAVG: 3268000 11.0614 -47.7221 13.1843 -48.4919 -31.9168 -6.52884 13.4638 -6.28759 7.68968 TIMING: 3268000 CPU: 8607.67, 0.00259261/step Wall: 8607.67, 0.00259261/step, 4.84818 hours remaining, 211.585938 MB of memory in use. ENERGY: 3268000 627.7242 1890.8964 1864.6254 119.5100 -212966.2975 18110.7545 0.0000 0.0000 34327.9238 -156024.8631 297.1795 -190352.7869 -155930.9699 298.8377 -66.8712 -31.2913 561064.7050 -4.3738 -4.3886 LDB: ============= START OF LOAD BALANCING ============== 8611.81 LDB: ============== END OF LOAD BALANCING =============== 8611.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8611.82 LDB: ============= START OF LOAD BALANCING ============== 8612.08 LDB: Largest compute 5797 load 0.025615 is 21.3% of average load 0.120345 LDB: Average compute 0.001359 is 1.1% of average load 0.120345 LDB: TIME 8612.08 LOAD: AVG 0.120345 MAX 0.166042 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.902 MB LDB: TIME 8612.08 LOAD: AVG 0.120345 MAX 0.166042 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: TIME 8612.08 LOAD: AVG 0.120345 MAX 0.166042 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: ============== END OF LOAD BALANCING =============== 8612.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8612.09 PRESSURE: 3269000 -133.754 -23.7827 -53.5362 -23.7824 -190.877 -93.5652 -53.537 -93.5659 173.461 GPRESSURE: 3269000 -77.3578 64.5782 -83.1396 -75.2512 -165.318 7.44989 -63.6666 -35.0252 202.171 PRESSAVG: 3269000 -21.7771 30.768 24.7137 30.768 9.8287 -9.98204 24.7137 -9.98203 2.15827 GPRESSAVG: 3269000 -21.9211 30.9616 24.4073 30.3762 9.87317 -9.6631 24.7752 -9.85043 2.2734 TIMING: 3269000 CPU: 8610.28, 0.00260729/step Wall: 8610.28, 0.00260729/step, 4.8749 hours remaining, 210.757812 MB of memory in use. ENERGY: 3269000 659.9232 1901.0134 1835.6549 114.3472 -212894.0474 18090.8241 0.0000 0.0000 34671.2668 -155621.0179 300.1518 -190292.2847 -155531.4161 298.7669 -50.3899 -13.5016 561798.1319 -3.2634 -3.2582 PRESSURE: 3270000 108.607 222.878 -5.31235 222.878 -28.2667 105.575 -5.3124 105.575 -12.6463 GPRESSURE: 3270000 156.962 194.962 -41.4927 166.616 -3.8626 124.283 -4.27496 32.1623 21.0102 PRESSAVG: 3270000 -27.2172 7.72102 23.4533 7.72098 18.7051 13.2756 23.4533 13.2756 -1.7795 GPRESSAVG: 3270000 -27.1087 7.52689 23.936 8.47419 18.6684 13.3782 23.0563 12.9507 -1.91983 TIMING: 3270000 CPU: 8612.87, 0.00259488/step Wall: 8612.87, 0.00259488/step, 4.85098 hours remaining, 210.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270000 640.0082 1905.4598 1843.0333 106.1656 -213102.9123 18234.8732 0.0000 0.0000 34537.7493 -155835.6229 298.9959 -190373.3723 -155742.6463 299.4528 22.5647 58.0365 561560.1108 -3.4305 -3.4534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3270000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3270000 WRITING COORDINATES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3271000 -107.693 61.2155 90.0455 61.2158 -120.773 156.565 90.0459 156.562 -201.368 GPRESSURE: 3271000 -135.232 82.4606 180.435 47.7486 -36.3571 115.009 27.2901 161.903 -160.695 PRESSAVG: 3271000 -1.14105 26.2545 -28.8902 26.2545 -24.4552 2.92481 -28.8902 2.9248 29.2656 GPRESSAVG: 3271000 -0.802554 26.426 -28.5251 25.8357 -24.6404 2.43133 -29.1712 3.62785 29.3133 TIMING: 3271000 CPU: 8615.48, 0.00260826/step Wall: 8615.48, 0.00260826/step, 4.87528 hours remaining, 211.085938 MB of memory in use. ENERGY: 3271000 626.7409 1893.8838 1840.4584 109.3236 -212851.7200 17878.6248 0.0000 0.0000 34474.1831 -156028.5054 298.4457 -190502.6886 -155937.7107 299.2023 -143.2776 -110.7613 561259.9106 1.2231 1.2901 PRESSURE: 3272000 23.2882 78.2408 46.1114 78.2412 -25.0362 30.8156 46.1122 30.8144 21.054 GPRESSURE: 3272000 2.41594 136.901 91.7383 52.254 50.7796 110.222 62.0416 53.9915 62.0644 PRESSAVG: 3272000 36.9045 -31.6542 -14.362 -31.6542 -4.46675 16.7665 -14.362 16.7664 -22.2292 GPRESSAVG: 3272000 36.8743 -31.1421 -14.2074 -31.6773 -4.42841 17.1308 -14.0197 16.4376 -22.2285 TIMING: 3272000 CPU: 8618.08, 0.00260124/step Wall: 8618.08, 0.00260124/step, 4.86143 hours remaining, 211.085938 MB of memory in use. ENERGY: 3272000 668.0019 1874.4616 1861.4444 103.7119 -213509.2953 18490.9460 0.0000 0.0000 34404.5857 -156106.1438 297.8431 -190510.7295 -156005.7415 298.2705 6.4354 38.4200 563540.1148 3.4029 3.4058 LDB: ============= START OF LOAD BALANCING ============== 8622.23 LDB: ============== END OF LOAD BALANCING =============== 8622.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8622.23 LDB: ============= START OF LOAD BALANCING ============== 8622.49 LDB: Largest compute 5797 load 0.025828 is 21.5% of average load 0.120288 LDB: Average compute 0.001355 is 1.1% of average load 0.120288 LDB: TIME 8622.49 LOAD: AVG 0.120288 MAX 0.167136 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 8622.49 LOAD: AVG 0.120288 MAX 0.167136 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: TIME 8622.49 LOAD: AVG 0.120288 MAX 0.167136 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: ============== END OF LOAD BALANCING =============== 8622.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8622.5 PRESSURE: 3273000 -4.1331 22.3568 -55.5327 22.3575 -86.0615 69.5792 -55.5321 69.5777 -173.197 GPRESSURE: 3273000 -27.5486 103.816 -69.5886 -62.0119 -27.763 87.8867 -9.66172 121.652 -107.815 PRESSAVG: 3273000 16.8546 0.98358 -1.01648 0.983548 -14.9461 15.324 -1.01648 15.324 -7.03158 GPRESSAVG: 3273000 16.8757 0.14516 -1.64576 1.03465 -14.7499 15.1304 -0.751431 15.4768 -7.05529 TIMING: 3273000 CPU: 8620.69, 0.00261248/step Wall: 8620.69, 0.00261248/step, 4.88172 hours remaining, 211.261719 MB of memory in use. ENERGY: 3273000 656.6839 1888.6313 1837.5437 112.3485 -213031.2055 17995.6133 0.0000 0.0000 34398.2885 -156142.0963 297.7886 -190540.3848 -156042.0849 298.0900 -87.7973 -54.3756 561431.0525 -1.7077 -1.6432 PRESSURE: 3274000 224.366 -264.917 -18.0416 -264.918 307.151 47.1852 -18.0425 47.1857 67.2004 GPRESSURE: 3274000 232.559 -243.519 -76.4969 -242.689 341.32 40.9892 28.6178 -58.6091 131.178 PRESSAVG: 3274000 1.57261 -7.93957 3.24 -7.93957 18.7169 3.52202 3.23999 3.52206 -2.65926 GPRESSAVG: 3274000 1.60062 -7.51758 3.76465 -7.92148 18.895 3.5097 3.47276 2.92718 -2.50002 TIMING: 3274000 CPU: 8623.29, 0.00259828/step Wall: 8623.29, 0.00259828/step, 4.85446 hours remaining, 211.261719 MB of memory in use. ENERGY: 3274000 637.3605 1894.9096 1836.3869 103.8834 -213276.0878 18318.5480 0.0000 0.0000 34454.2649 -156030.7344 298.2732 -190484.9993 -155931.4873 297.5478 199.5725 235.0190 559595.4025 5.8768 5.9985 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3275000 WRITING COORDINATES TO RESTART FILE AT STEP 3275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3275000 -86.1223 -147.961 -3.24536 -147.961 -240.096 -97.5496 -3.2452 -97.55 19.1539 GPRESSURE: 3275000 -54.7368 -241.507 19.9662 -151.864 -165.289 -65.6194 22.0344 -110.295 10.0593 PRESSAVG: 3275000 -52.6405 -18.9885 36.3412 -18.9885 40.9179 50.9418 36.3412 50.9418 17.2777 GPRESSAVG: 3275000 -52.9015 -19.1461 36.162 -18.5915 41.2421 51.3751 35.6114 51.1197 17.2064 TIMING: 3275000 CPU: 8625.91, 0.00261295/step Wall: 8625.91, 0.00261295/step, 4.88114 hours remaining, 211.261719 MB of memory in use. ENERGY: 3275000 640.3351 1885.1942 1866.1451 109.8853 -212970.2455 18158.4013 0.0000 0.0000 34589.5492 -155720.7352 299.4444 -190310.2844 -155623.0434 298.8132 -102.3549 -69.9889 562133.7216 1.8517 1.8490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3275000 PRESSURE: 3276000 -26.2194 -152.736 -30.2322 -152.736 -15.2327 -2.60034 -30.2331 -2.60047 -178.996 GPRESSURE: 3276000 50.9618 -48.0551 72.3795 -198.835 -26.6971 10.8564 -24.2041 53.3195 -140.233 PRESSAVG: 3276000 5.11645 -18.2538 3.20631 -18.2538 -35.9299 -4.96124 3.20631 -4.96125 27.4903 GPRESSAVG: 3276000 4.96208 -18.0285 3.30184 -18.6774 -35.9654 -4.95817 3.52798 -4.82169 27.5453 TIMING: 3276000 CPU: 8628.5, 0.00259728/step Wall: 8628.5, 0.00259728/step, 4.85115 hours remaining, 211.261719 MB of memory in use. ENERGY: 3276000 650.1029 1864.5963 1849.7733 92.6378 -212670.6502 18136.4308 0.0000 0.0000 34676.5977 -155400.5114 300.1980 -190077.1091 -155305.2277 299.8662 -73.4826 -38.6560 563606.3532 -1.1077 -1.1526 LDB: ============= START OF LOAD BALANCING ============== 8632.65 LDB: ============== END OF LOAD BALANCING =============== 8632.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8632.65 LDB: ============= START OF LOAD BALANCING ============== 8632.91 LDB: Largest compute 5797 load 0.025481 is 21.2% of average load 0.120370 LDB: Average compute 0.001360 is 1.1% of average load 0.120370 LDB: TIME 8632.91 LOAD: AVG 0.12037 MAX 0.166387 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 8632.91 LOAD: AVG 0.12037 MAX 0.166387 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: TIME 8632.91 LOAD: AVG 0.12037 MAX 0.166387 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: ============== END OF LOAD BALANCING =============== 8632.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8632.92 PRESSURE: 3277000 146.361 31.3369 145.836 31.3375 -0.990439 -16.3465 145.836 -16.3461 -244.895 GPRESSURE: 3277000 168.439 77.0045 195.554 -29.9128 36.958 -73.8051 111.159 -71.3943 -201.746 PRESSAVG: 3277000 13.1203 7.25766 -42.5619 7.25765 5.33592 -13.5236 -42.5618 -13.5236 -27.7022 GPRESSAVG: 3277000 13.0426 7.01393 -42.5899 7.30315 5.25072 -13.8531 -43.0431 -13.0941 -27.6367 TIMING: 3277000 CPU: 8631.12, 0.00261575/step Wall: 8631.12, 0.00261575/step, 4.88492 hours remaining, 211.902344 MB of memory in use. ENERGY: 3277000 703.3728 1857.9222 1860.8838 113.1001 -212977.2939 18246.6006 0.0000 0.0000 34629.1918 -155566.2227 299.7876 -190195.4145 -155473.3063 300.0064 -33.1750 1.2168 561899.3733 -3.0820 -3.1145 PRESSURE: 3278000 24.6578 103.452 -163.663 103.45 -58.4131 183.066 -163.663 183.066 -89.6584 GPRESSURE: 3278000 92.2361 100.764 -119.092 94.5663 -63.0282 156.745 -159.16 224.133 -34.3468 PRESSAVG: 3278000 17.1872 -5.31826 -2.69257 -5.31822 2.3602 -2.73957 -2.69258 -2.73961 -0.532371 GPRESSAVG: 3278000 17.1227 -5.06329 -3.03607 -5.40825 2.19382 -2.51721 -2.24157 -2.69851 -0.437783 TIMING: 3278000 CPU: 8633.72, 0.00259937/step Wall: 8633.72, 0.00259937/step, 4.8536 hours remaining, 211.902344 MB of memory in use. ENERGY: 3278000 627.4259 1858.2206 1850.4987 108.8549 -212677.0445 18052.1883 0.0000 0.0000 34721.1210 -155458.7350 300.5834 -190179.8560 -155353.1032 299.5266 -41.1379 -1.7130 562913.9480 6.3383 6.2929 PRESSURE: 3279000 -222.162 -42.1901 -78.8454 -42.1906 -243.607 49.2137 -78.8463 49.2153 -139.035 GPRESSURE: 3279000 -223.186 -54.4508 -52.8237 -80.7523 -216.317 59.052 -87.3886 17.666 -61.0823 PRESSAVG: 3279000 14.2963 16.1144 -21.0996 16.1144 -1.48852 9.09833 -21.0996 9.09834 -21.0843 GPRESSAVG: 3279000 14.4318 16.122 -20.7626 16.3747 -1.58891 8.60885 -21.0804 8.81331 -21.2994 TIMING: 3279000 CPU: 8636.31, 0.00259589/step Wall: 8636.31, 0.00259589/step, 4.84638 hours remaining, 211.902344 MB of memory in use. ENERGY: 3279000 662.6284 1917.4865 1811.0405 101.9999 -212650.2807 17920.0068 0.0000 0.0000 34589.3090 -155647.8097 299.4423 -190237.1187 -155561.5074 299.9012 -201.6013 -166.8616 562665.3969 -2.7588 -2.8188 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3280000 WRITING COORDINATES TO RESTART FILE AT STEP 3280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3280000 26.6151 103.221 -61.5951 103.221 -226.818 -69.9662 -61.5949 -69.9648 -10.4787 GPRESSURE: 3280000 48.7224 69.6228 -99.3797 114.836 -179.15 -32.4579 77.016 -37.0226 25.3639 PRESSAVG: 3280000 -1.16905 19.2684 -10.7724 19.2684 -26.7344 -16.0795 -10.7724 -16.0795 41.3625 GPRESSAVG: 3280000 -1.26284 19.2251 -10.8746 19.2169 -26.9474 -15.9662 -10.8891 -15.484 41.4771 TIMING: 3280000 CPU: 8639.72, 0.00340976/step Wall: 8639.72, 0.00340976/step, 6.36489 hours remaining, 211.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280000 630.7563 1904.7362 1876.8176 113.6661 -212790.9547 18152.4060 0.0000 0.0000 34477.5073 -155635.0652 298.4744 -190112.5725 -155542.5495 299.7858 -70.2271 -35.0213 563076.5012 4.4864 4.4223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3280000 LDB: ============= START OF LOAD BALANCING ============== 8644.13 LDB: ============== END OF LOAD BALANCING =============== 8644.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8644.13 LDB: ============= START OF LOAD BALANCING ============== 8644.39 LDB: Largest compute 5797 load 0.025694 is 21.4% of average load 0.120335 LDB: Average compute 0.001358 is 1.1% of average load 0.120335 LDB: TIME 8644.4 LOAD: AVG 0.120335 MAX 0.166013 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 8644.4 LOAD: AVG 0.120335 MAX 0.166013 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 8644.4 LOAD: AVG 0.120335 MAX 0.166013 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: ============== END OF LOAD BALANCING =============== 8644.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8644.4 PRESSURE: 3281000 -112.935 178.853 -77.31 178.853 2.02958 195.866 -77.3105 195.867 -8.67284 GPRESSURE: 3281000 -98.9002 47.3937 60.6572 280.6 42.3603 96.7069 -97.2007 269.559 44.4914 PRESSAVG: 3281000 -14.7975 -8.99519 -7.24548 -8.99516 6.22495 28.5609 -7.24547 28.5609 13.7606 GPRESSAVG: 3281000 -14.6722 -9.40673 -7.11784 -8.61607 6.10894 28.8352 -7.20413 27.7428 13.8289 TIMING: 3281000 CPU: 8642.61, 0.00288123/step Wall: 8642.61, 0.00288123/step, 5.37749 hours remaining, 211.714844 MB of memory in use. ENERGY: 3281000 642.7171 1904.3406 1851.6194 112.7880 -213211.1036 18255.1189 0.0000 0.0000 34944.1766 -155500.3430 302.5144 -190444.5197 -155400.4817 299.2836 -39.8593 -4.0161 562542.2501 1.7293 1.7552 PRESSURE: 3282000 73.643 -32.2614 -8.1675 -32.2605 -62.9171 -45.727 -8.16721 -45.7277 -67.225 GPRESSURE: 3282000 107.599 -1.59537 -57.0229 -83.542 -27.7185 -107.31 -5.54309 -41.6623 -29.4718 PRESSAVG: 3282000 -2.90336 2.46139 4.19889 2.46143 -5.65127 30.572 4.1989 30.5719 0.584172 GPRESSAVG: 3282000 -2.68343 2.71541 4.42659 2.39958 -5.52092 30.0611 4.21694 31.28 0.374554 TIMING: 3282000 CPU: 8645.2, 0.0025903/step Wall: 8645.2, 0.0025903/step, 4.83379 hours remaining, 211.917969 MB of memory in use. ENERGY: 3282000 640.4515 1999.2883 1859.8454 92.6461 -213377.5438 18280.3119 0.0000 0.0000 34546.1816 -155958.8189 299.0689 -190505.0005 -155865.6161 299.3455 -18.8330 16.8028 561581.9068 -2.6568 -2.6099 PRESSURE: 3283000 233.403 23.6378 98.6655 23.6375 -39.7499 -112.556 98.6663 -112.557 78.7668 GPRESSURE: 3283000 311.321 44.0223 47.7248 26.4929 -51.8583 -175.162 118.246 -115.132 115.11 PRESSAVG: 3283000 12.4932 10.0042 7.3935 10.0042 -28.7117 18.294 7.39349 18.294 14.0258 GPRESSAVG: 3283000 12.2679 9.6456 6.8582 10.0327 -28.485 18.3634 7.3851 18.2287 13.8925 TIMING: 3283000 CPU: 8647.8, 0.00260165/step Wall: 8647.8, 0.00260164/step, 4.85424 hours remaining, 211.917969 MB of memory in use. ENERGY: 3283000 649.7938 1892.0753 1864.2850 109.8872 -213002.0682 18085.8705 0.0000 0.0000 34434.0928 -155966.0636 298.0986 -190400.1563 -155866.9911 298.7796 90.8067 124.8575 560344.3544 -0.7309 -0.7748 PRESSURE: 3284000 -281.138 -355.46 104.317 -355.46 -107.384 82.607 104.318 82.6071 -193.069 GPRESSURE: 3284000 -232.402 -347.623 128.025 -385.508 -57.6321 135.855 64.864 82.9378 -203.414 PRESSAVG: 3284000 -14.2033 14.2165 5.10768 14.2165 16.4682 8.86518 5.10769 8.86521 14.9986 GPRESSAVG: 3284000 -14.2803 14.0148 5.52208 14.2112 16.2892 8.81184 5.21791 8.72317 14.986 TIMING: 3284000 CPU: 8650.41, 0.00261399/step Wall: 8650.41, 0.00261399/step, 4.87654 hours remaining, 211.917969 MB of memory in use. ENERGY: 3284000 619.2632 1920.6455 1853.8351 105.9959 -212671.9947 17857.1866 0.0000 0.0000 34371.2655 -155943.8029 297.5547 -190315.0684 -155846.8511 298.1403 -193.8635 -164.4828 562912.1478 5.7545 5.6650 LDB: ============= START OF LOAD BALANCING ============== 8654.56 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8654.56 LDB: =============== DONE WITH MIGRATION ================ 8654.56 LDB: ============= START OF LOAD BALANCING ============== 8654.82 LDB: Largest compute 5797 load 0.025868 is 21.5% of average load 0.120332 LDB: Average compute 0.001356 is 1.1% of average load 0.120332 LDB: TIME 8654.82 LOAD: AVG 0.120332 MAX 0.16679 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.473 MB LDB: TIME 8654.82 LOAD: AVG 0.120332 MAX 0.16679 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.488 MB LDB: TIME 8654.82 LOAD: AVG 0.120332 MAX 0.16679 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8654.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8654.83 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3285000 WRITING COORDINATES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3285000 -158.753 32.0624 206.006 32.0627 -80.8951 111.031 206.006 111.031 190.584 GPRESSURE: 3285000 -56.6981 10.9338 193.727 15.685 -95.2625 104.645 239.037 80.4975 195.921 PRESSAVG: 3285000 -16.0153 -1.96431 8.17845 -1.96432 10.22 3.29297 8.17848 3.29295 15.5284 GPRESSAVG: 3285000 -16.0579 -1.72787 7.85212 -2.23464 10.2214 3.72741 8.54068 3.24565 15.4052 TIMING: 3285000 CPU: 8653.1, 0.00268374/step Wall: 8653.1, 0.00268374/step, 5.00592 hours remaining, 212.496094 MB of memory in use. ENERGY: 3285000 685.7055 1880.9960 1835.1484 110.9052 -212871.5433 18126.5448 0.0000 0.0000 34243.0332 -155989.2101 296.4446 -190232.2433 -155895.4509 298.1135 -16.3546 14.6535 560416.2766 3.2444 3.1895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3285000 PRESSURE: 3286000 289.367 146.602 -58.0506 146.604 -137.021 36.5822 -58.0507 36.5817 150.323 GPRESSURE: 3286000 352.741 138.956 -51.9962 201.393 -96.2912 -46.1056 -114.749 94.2658 157.201 PRESSAVG: 3286000 -4.49356 -20.2096 -17.9379 -20.2096 -17.9294 -19.0668 -17.9379 -19.0668 37.0228 GPRESSAVG: 3286000 -4.30394 -20.3911 -17.9283 -19.9214 -18.1053 -19.0082 -17.9248 -19.198 36.9377 TIMING: 3286000 CPU: 8655.71, 0.0026167/step Wall: 8655.71, 0.0026167/step, 4.88014 hours remaining, 212.496094 MB of memory in use. ENERGY: 3286000 655.7021 1891.0998 1870.5722 102.0689 -213502.9164 18350.2919 0.0000 0.0000 34518.8120 -156114.3696 298.8320 -190633.1816 -156015.9525 298.5798 100.8898 137.8835 560345.7434 4.8666 4.8428 PRESSURE: 3287000 16.5156 -190.475 -90.9967 -190.474 -79.8414 148.676 -90.9959 148.676 -215.473 GPRESSURE: 3287000 82.1473 -287.065 -66.1387 -129.52 -55.0385 148.326 -15.6585 167.85 -198.214 PRESSAVG: 3287000 4.0263 -18.1665 -10.2651 -18.1665 -37.4088 -13.7226 -10.2651 -13.7226 22.7093 GPRESSAVG: 3287000 3.871 -18.3348 -10.3425 -17.8814 -37.421 -13.3851 -10.3214 -13.739 22.8264 TIMING: 3287000 CPU: 8658.34, 0.00263297/step Wall: 8658.34, 0.00263297/step, 4.90977 hours remaining, 212.496094 MB of memory in use. ENERGY: 3287000 649.9096 1860.9493 1865.3359 99.0274 -212882.4108 18050.6985 0.0000 0.0000 34710.0677 -155646.4224 300.4877 -190356.4901 -155554.5943 298.9989 -92.9329 -57.0350 561077.0911 -3.5577 -3.5745 PRESSURE: 3288000 -84.4499 -87.0785 119.426 -87.079 -249.032 -90.0409 119.425 -90.0415 -108.894 GPRESSURE: 3288000 -58.2289 -59.7511 27.848 -112.343 -204.859 -97.8152 154.754 -160.349 -72.9253 PRESSAVG: 3288000 4.07331 -28.9575 -18.8448 -28.9574 -5.88625 -11.7864 -18.8448 -11.7864 -5.57432 GPRESSAVG: 3288000 3.85341 -28.3933 -18.9248 -29.2882 -5.59699 -11.847 -18.6599 -11.6195 -5.56215 TIMING: 3288000 CPU: 8660.97, 0.00262845/step Wall: 8660.97, 0.00262845/step, 4.90059 hours remaining, 212.496094 MB of memory in use. ENERGY: 3288000 633.6981 1839.4597 1855.3953 115.2964 -212723.1019 18039.2824 0.0000 0.0000 34366.1185 -155873.8516 297.5101 -190239.9701 -155777.5492 299.1960 -147.4586 -112.0045 563515.7674 -2.4624 -2.4352 LDB: ============= START OF LOAD BALANCING ============== 8665.12 LDB: ============== END OF LOAD BALANCING =============== 8665.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8665.12 LDB: ============= START OF LOAD BALANCING ============== 8665.38 LDB: Largest compute 5797 load 0.028140 is 23.4% of average load 0.120386 LDB: Average compute 0.001360 is 1.1% of average load 0.120386 LDB: TIME 8665.39 LOAD: AVG 0.120386 MAX 0.169662 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 8665.39 LOAD: AVG 0.120386 MAX 0.169662 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 8665.39 LOAD: AVG 0.120386 MAX 0.169662 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8665.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8665.39 PRESSURE: 3289000 254.841 60.7984 4.36076 60.798 158.276 -32.978 4.35988 -32.9757 -74.1133 GPRESSURE: 3289000 342.83 171.271 -13.006 64.9239 150.15 -7.51235 -57.5388 -43.1173 -48.5635 PRESSAVG: 3289000 -3.62546 18.8705 -10.2881 18.8705 4.82275 -5.10866 -10.2881 -5.10865 4.30589 GPRESSAVG: 3289000 -3.47458 19.2483 -10.3685 18.2465 4.40858 -4.59537 -10.4059 -5.1446 4.67938 TIMING: 3289000 CPU: 8663.59, 0.00262031/step Wall: 8663.59, 0.00262031/step, 4.8847 hours remaining, 209.531250 MB of memory in use. ENERGY: 3289000 622.3000 1899.6583 1824.1001 109.7926 -213487.0619 18579.3731 0.0000 0.0000 34269.4575 -156182.3804 296.6733 -190451.8379 -156096.5949 298.8620 113.0012 148.1387 562675.0369 1.8344 1.8711 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3290000 WRITING COORDINATES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3290000 134.044 -133.439 -126.153 -133.439 -19.5858 -74.6518 -126.152 -74.6521 141.73 GPRESSURE: 3290000 80.4496 -189.909 -69.7747 -94.5398 42.451 -68.972 -56.7657 -125.184 238.927 PRESSAVG: 3290000 1.25139 17.4192 -11.0535 17.4192 -14.388 -10.5616 -11.0536 -10.5617 12.9633 GPRESSAVG: 3290000 1.10275 17.106 -10.8706 17.5895 -14.2671 -11.083 -10.627 -10.1738 13.0237 TIMING: 3290000 CPU: 8666.24, 0.00264423/step Wall: 8666.24, 0.00264423/step, 4.92854 hours remaining, 209.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290000 666.2582 1891.2241 1867.9407 114.4782 -213135.8552 18258.5996 0.0000 0.0000 34623.8000 -155713.5543 299.7409 -190337.3543 -155623.3362 298.8881 85.3961 120.6093 560968.0606 -0.0578 -0.0469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3290000 PRESSURE: 3291000 -87.7725 -80.5528 42.1818 -80.5531 174.034 37.0933 42.1818 37.0929 59.3512 GPRESSURE: 3291000 -58.6184 -133.243 -33.3504 -28.8974 199.916 58.096 58.6427 56.3306 116.591 PRESSAVG: 3291000 -29.8975 7.77043 1.58181 7.77045 37.6745 -24.948 1.58181 -24.948 -2.35813 GPRESSAVG: 3291000 -29.6828 7.77735 1.52932 7.48696 37.5629 -24.4553 1.34715 -25.1252 -2.18772 TIMING: 3291000 CPU: 8668.85, 0.00261075/step Wall: 8668.85, 0.00261075/step, 4.86542 hours remaining, 209.531250 MB of memory in use. ENERGY: 3291000 631.3548 1850.9536 1855.9196 112.1387 -212820.9038 18180.7271 0.0000 0.0000 34603.4146 -155586.3954 299.5644 -190189.8100 -155492.7444 298.7413 48.5376 85.9629 562318.3691 1.8063 1.8975 PRESSURE: 3292000 155.691 107.248 45.5843 107.248 88.7062 -10.1397 45.5846 -10.1412 75.1319 GPRESSURE: 3292000 167.449 202.65 93.006 45.4638 138.575 -73.7633 52.1168 27.2978 117.329 PRESSAVG: 3292000 -13.5182 -33.7863 27.3175 -33.7863 11.876 -27.4194 27.3175 -27.4194 6.70129 GPRESSAVG: 3292000 -13.688 -33.4809 27.1851 -33.8722 12.0053 -27.5128 27.3478 -27.2475 6.76746 TIMING: 3292000 CPU: 8671.46, 0.00260697/step Wall: 8671.46, 0.00260697/step, 4.85766 hours remaining, 209.531250 MB of memory in use. ENERGY: 3292000 630.7000 1913.4488 1840.0221 114.6568 -213318.4080 18422.7081 0.0000 0.0000 34658.6789 -155738.1933 300.0428 -190396.8722 -155644.2688 299.1725 106.5098 141.1177 561192.0648 1.6864 1.6949 LDB: ============= START OF LOAD BALANCING ============== 8675.6 LDB: ============== END OF LOAD BALANCING =============== 8675.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8675.6 LDB: ============= START OF LOAD BALANCING ============== 8675.86 LDB: Largest compute 5797 load 0.027294 is 22.7% of average load 0.120300 LDB: Average compute 0.001352 is 1.1% of average load 0.120300 LDB: TIME 8675.87 LOAD: AVG 0.1203 MAX 0.169988 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.812 MB LDB: TIME 8675.87 LOAD: AVG 0.1203 MAX 0.169988 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 8675.87 LOAD: AVG 0.1203 MAX 0.169988 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: ============== END OF LOAD BALANCING =============== 8675.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8675.87 PRESSURE: 3293000 -233.3 23.4451 0.841843 23.4445 -176.424 139.553 0.842442 139.553 -63.4507 GPRESSURE: 3293000 -193.978 42.7345 8.30196 56.9276 -112.708 172.378 -23.7765 122.313 -69.093 PRESSAVG: 3293000 -8.06132 5.95973 -7.15883 5.95977 2.89702 1.26397 -7.15884 1.26396 5.02758 GPRESSAVG: 3293000 -8.41238 5.7066 -7.03907 6.37635 3.06783 1.02394 -6.73837 1.14432 5.09278 TIMING: 3293000 CPU: 8674.06, 0.00260959/step Wall: 8674.06, 0.00260959/step, 4.86181 hours remaining, 211.074219 MB of memory in use. ENERGY: 3293000 636.5268 1882.7198 1834.3248 105.8981 -212593.8839 17751.2552 0.0000 0.0000 34671.4115 -155711.7477 300.1531 -190383.1592 -155616.0692 299.1650 -157.7248 -125.2597 562832.3910 -0.0456 -0.0839 PRESSURE: 3294000 -115.494 -85.4367 -95.4015 -85.4369 93.3272 70.0912 -95.4009 70.0911 -82.1805 GPRESSURE: 3294000 -79.0658 -94.0157 -30.5524 -120.571 118.444 -5.91422 -96.8951 130.625 -43.6206 PRESSAVG: 3294000 -10.4539 1.17896 -10.464 1.17893 -7.20341 28.6717 -10.464 28.6717 7.26533 GPRESSAVG: 3294000 -10.3023 0.830012 -10.8585 1.0852 -7.2351 29.1132 -10.3781 28.4518 7.25294 TIMING: 3294000 CPU: 8676.66, 0.00259819/step Wall: 8676.66, 0.00259819/step, 4.83985 hours remaining, 211.074219 MB of memory in use. ENERGY: 3294000 624.0908 1932.2501 1856.0769 114.4889 -213211.5446 18023.0833 0.0000 0.0000 34622.5123 -156039.0424 299.7297 -190661.5546 -155947.8325 298.2911 -34.7823 -1.4143 562477.3520 -3.4640 -3.4282 PRESSURE: 3295000 230.909 -91.7623 -17.9571 -91.7614 -96.8598 137.016 -17.9565 137.015 -88.287 GPRESSURE: 3295000 291.285 -31.6401 -35.7608 -110.57 -69.9378 142.9 63.6985 145.877 -76.3934 PRESSAVG: 3295000 -55.9807 2.29155 14.0983 2.29155 44.4802 22.1239 14.0983 22.1239 11.5396 GPRESSAVG: 3295000 -56.04 2.07057 14.4527 2.40049 44.5313 21.6499 13.2018 22.8158 11.6465 TIMING: 3295000 CPU: 8679.26, 0.00259587/step Wall: 8679.26, 0.00259587/step, 4.8348 hours remaining, 211.074219 MB of memory in use. ENERGY: 3295000 656.1058 1911.4407 1862.9690 101.6444 -213149.3812 18123.1136 0.0000 0.0000 34622.9082 -155871.1995 299.7332 -190494.1077 -155776.5302 298.2474 15.2542 48.3178 560114.1148 0.0130 0.0459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3295000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3295000 WRITING COORDINATES TO RESTART FILE AT STEP 3295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3296000 -234.439 50.9931 -20.1041 50.9921 -120.45 -52.857 -20.1032 -52.8593 -27.6102 GPRESSURE: 3296000 -235.488 -56.5185 -74.5757 114.206 19.4562 7.80383 0.992195 -117.481 -52.5515 PRESSAVG: 3296000 -5.63947 4.7548 -42.3524 4.75481 9.27087 -2.87106 -42.3525 -2.87109 16.1154 GPRESSAVG: 3296000 -5.70732 4.83665 -42.6571 4.57077 9.3135 -2.31711 -41.9747 -3.6121 15.9769 TIMING: 3296000 CPU: 8681.92, 0.00266369/step Wall: 8681.92, 0.00266369/step, 4.96039 hours remaining, 211.074219 MB of memory in use. ENERGY: 3296000 682.0937 1929.0402 1834.8919 111.4845 -213013.3268 18148.0732 0.0000 0.0000 34337.7766 -155969.9667 297.2648 -190307.7432 -155876.3670 298.6580 -127.4997 -89.5279 561936.7313 6.5823 6.5277 LDB: ============= START OF LOAD BALANCING ============== 8686.07 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8686.07 LDB: =============== DONE WITH MIGRATION ================ 8686.07 LDB: ============= START OF LOAD BALANCING ============== 8686.33 LDB: Largest compute 5797 load 0.024903 is 20.7% of average load 0.120406 LDB: Average compute 0.001354 is 1.1% of average load 0.120406 LDB: TIME 8686.33 LOAD: AVG 0.120406 MAX 0.168747 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.941 MB LDB: TIME 8686.33 LOAD: AVG 0.120406 MAX 0.168747 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.941 MB LDB: TIME 8686.33 LOAD: AVG 0.120406 MAX 0.168747 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8686.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8686.34 PRESSURE: 3297000 -67.4036 -23.1352 87.7139 -23.1353 -289.398 -246.165 87.7128 -246.165 -43.3762 GPRESSURE: 3297000 -89.6114 -31.6633 97.8237 -17.1499 -240.562 -280.96 17.7917 -217.049 18.0811 PRESSAVG: 3297000 10.4221 -20.1424 27.6478 -20.1424 -0.609109 -26.2564 27.6478 -26.2563 7.04495 GPRESSAVG: 3297000 10.2868 -19.953 27.9348 -20.5994 -0.606446 -26.6169 27.44 -25.6095 6.85428 TIMING: 3297000 CPU: 8684.54, 0.00261388/step Wall: 8684.54, 0.00261388/step, 4.8669 hours remaining, 211.269531 MB of memory in use. ENERGY: 3297000 632.4477 1904.5175 1880.8274 118.2613 -212674.2069 18086.7328 0.0000 0.0000 34552.5839 -155498.8364 299.1244 -190051.4203 -155400.0040 299.1728 -133.3926 -104.0306 564458.9173 5.6193 5.5115 PRESSURE: 3298000 -130.664 134.029 64.6748 134.028 -221.489 -156.841 64.6747 -156.841 142.106 GPRESSURE: 3298000 -36.4837 100.12 1.04551 103.126 -242.545 -162.343 79.9137 -230.462 167.354 PRESSAVG: 3298000 -5.49966 31.3326 -8.06134 31.3325 -0.698701 6.69651 -8.06135 6.69652 18.3804 GPRESSAVG: 3298000 -5.63501 31.3653 -8.54958 31.53 -0.889218 7.01053 -7.42624 6.24765 18.6315 TIMING: 3298000 CPU: 8687.14, 0.0026056/step Wall: 8687.14, 0.0026056/step, 4.85076 hours remaining, 211.269531 MB of memory in use. ENERGY: 3298000 643.3746 1908.0064 1903.9516 111.9649 -213329.6424 18403.1164 0.0000 0.0000 34569.3570 -155789.8715 299.2696 -190359.2285 -155692.2236 299.5922 -70.0158 -37.2249 563161.2697 4.0607 4.0358 PRESSURE: 3299000 -24.9906 -61.7769 124.971 -61.7769 115.66 -4.9903 124.971 -4.9907 199.128 GPRESSURE: 3299000 -6.07405 -83.9356 90.2786 -82.0259 92.5415 21.3685 106.884 -23.5659 295.716 PRESSAVG: 3299000 -40.7455 -5.7115 7.22603 -5.71151 14.416 8.94019 7.22602 8.94018 33.2598 GPRESSAVG: 3299000 -40.5189 -5.63937 7.30335 -6.20492 14.1056 8.856 6.73548 9.31222 33.3325 TIMING: 3299000 CPU: 8689.74, 0.00259505/step Wall: 8689.74, 0.00259505/step, 4.83041 hours remaining, 211.269531 MB of memory in use. ENERGY: 3299000 677.3978 1902.6213 1878.4776 111.1844 -213498.2607 18543.3487 0.0000 0.0000 34629.4384 -155755.7925 299.7897 -190385.2309 -155660.6739 298.7467 96.5989 127.3944 562588.6756 2.3101 2.3064 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3300000 WRITING COORDINATES TO RESTART FILE AT STEP 3300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3300000 -21.5029 32.1799 118.146 32.1807 148.835 47.3026 118.146 47.3022 -230.887 GPRESSURE: 3300000 36.5299 -44.3415 101.294 133.93 193.893 29.723 99.1249 -19.989 -229.597 PRESSAVG: 3300000 23.2145 10.9336 2.74172 10.9336 -16.0338 -22.7929 2.74172 -22.7928 -7.6644 GPRESSAVG: 3300000 22.8427 10.7114 2.75149 11.0934 -15.6155 -22.5573 2.81622 -23.165 -7.70743 TIMING: 3300000 CPU: 8692.36, 0.00262453/step Wall: 8692.36, 0.00262453/step, 4.88455 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300000 645.7130 1885.8181 1888.1691 98.8655 -212757.1702 17944.3939 0.0000 0.0000 34368.3759 -155925.8347 297.5297 -190294.2106 -155833.9451 299.2943 -34.5186 0.2755 561173.5408 -0.1612 -0.1601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300000 WRITING VELOCITIES TO RESTART FILE AT STEP 3300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8696.51 LDB: ============== END OF LOAD BALANCING =============== 8696.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8696.51 LDB: ============= START OF LOAD BALANCING ============== 8696.77 LDB: Largest compute 5797 load 0.026479 is 22.0% of average load 0.120396 LDB: Average compute 0.001352 is 1.1% of average load 0.120396 LDB: TIME 8696.78 LOAD: AVG 0.120396 MAX 0.16905 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 8696.78 LOAD: AVG 0.120396 MAX 0.16905 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: TIME 8696.78 LOAD: AVG 0.120396 MAX 0.16905 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8696.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8696.79 PRESSURE: 3301000 29.1721 47.9957 -62.3737 47.9961 217.279 -9.00116 -62.3729 -9.00082 -100.16 GPRESSURE: 3301000 94.9633 150.822 -69.9968 27.222 279.111 -62.0405 -108.422 72.758 -119.199 PRESSAVG: 3301000 47.5468 -2.76114 -18.7912 -2.76113 2.5531 -11.6574 -18.7913 -11.6574 -36.8378 GPRESSAVG: 3301000 47.6309 -2.32996 -18.7737 -2.69792 2.28899 -11.8361 -18.9984 -11.5888 -36.6853 TIMING: 3301000 CPU: 8694.98, 0.00262161/step Wall: 8694.98, 0.00262161/step, 4.87838 hours remaining, 211.515625 MB of memory in use. ENERGY: 3301000 634.8579 1857.6652 1854.1586 104.0759 -213167.3399 18235.0532 0.0000 0.0000 34683.3926 -155798.1365 300.2568 -190481.5291 -155689.5407 298.9497 48.7639 84.9587 560619.0365 4.4207 4.4115 PRESSURE: 3302000 182.247 -35.1634 -52.6366 -35.1635 -119.346 18.9981 -52.6364 18.9976 -207.017 GPRESSURE: 3302000 206.119 41.79 -91.6807 -17.8123 -91.8253 66.6365 -82.2756 53.7693 -161.425 PRESSAVG: 3302000 5.4373 -20.0901 -19.4743 -20.09 16.5877 -0.896556 -19.4744 -0.896526 -30.6465 GPRESSAVG: 3302000 5.23376 -20.5399 -18.9024 -20.1878 16.7031 -0.901055 -19.6007 -0.645742 -30.4799 TIMING: 3302000 CPU: 8697.58, 0.00259863/step Wall: 8697.58, 0.00259863/step, 4.8349 hours remaining, 211.718750 MB of memory in use. ENERGY: 3302000 633.3865 1854.7263 1887.3118 107.9614 -213244.1194 18198.3355 0.0000 0.0000 34372.8681 -156189.5296 297.5686 -190562.3977 -156096.1931 298.4235 -48.0387 -15.7103 561053.5674 -2.8738 -2.8477 PRESSURE: 3303000 73.837 118.247 87.1215 118.247 -292.886 232.03 87.1213 232.029 -242.203 GPRESSURE: 3303000 125.863 84.4897 115.732 182.073 -294.362 204.041 81.0611 202.759 -208.966 PRESSAVG: 3303000 18.3141 6.05943 -0.98236 6.05946 -11.4152 39.0584 -0.982349 39.0584 -3.83207 GPRESSAVG: 3303000 18.3006 6.05291 -1.82713 6.03745 -11.3755 38.9215 -0.267971 39.1212 -3.94949 TIMING: 3303000 CPU: 8700.18, 0.00259507/step Wall: 8700.18, 0.00259507/step, 4.82755 hours remaining, 211.718750 MB of memory in use. ENERGY: 3303000 620.9180 1865.2370 1863.9226 107.3458 -212939.3549 17992.4680 0.0000 0.0000 34408.6408 -156080.8227 297.8782 -190489.4635 -155988.7581 298.0339 -153.7505 -125.8217 562148.4234 1.0223 0.9919 PRESSURE: 3304000 157.108 -8.05455 45.962 -8.05416 113.848 3.22284 45.9622 3.22274 181.266 GPRESSURE: 3304000 144.176 -68.5429 -20.8684 16.114 142.335 78.9662 -30.6937 -69.6012 257.127 PRESSAVG: 3304000 24.6716 -13.489 12.0006 -13.489 18.176 -3.69389 12.0006 -3.69389 -29.713 GPRESSAVG: 3304000 24.4776 -13.2421 12.3573 -12.9432 18.4952 -3.72048 11.2324 -3.78844 -29.9107 TIMING: 3304000 CPU: 8702.78, 0.00259949/step Wall: 8702.78, 0.00259949/step, 4.83505 hours remaining, 211.718750 MB of memory in use. ENERGY: 3304000 629.0327 1832.3985 1861.6581 99.1061 -213557.7705 18354.9600 0.0000 0.0000 34486.7338 -156293.8813 298.5543 -190780.6151 -156200.2260 298.2062 150.7406 181.2126 560765.1910 4.3782 4.3541 LDB: ============= START OF LOAD BALANCING ============== 8706.92 LDB: ============== END OF LOAD BALANCING =============== 8706.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8706.92 LDB: ============= START OF LOAD BALANCING ============== 8707.18 LDB: Largest compute 5797 load 0.025082 is 20.8% of average load 0.120377 LDB: Average compute 0.001355 is 1.1% of average load 0.120377 LDB: TIME 8707.19 LOAD: AVG 0.120377 MAX 0.165759 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 8707.19 LOAD: AVG 0.120377 MAX 0.165759 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 8707.19 LOAD: AVG 0.120377 MAX 0.165759 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: ============== END OF LOAD BALANCING =============== 8707.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8707.19 PRESSURE: 3305000 -289.057 56.0309 76.5619 56.0309 -21.2747 165.134 76.5609 165.134 9.19303 GPRESSURE: 3305000 -230.663 54.562 98.2003 -29.427 24.3117 209.034 31.1308 57.5456 2.68745 PRESSAVG: 3305000 -34.4491 -17.3113 35.0643 -17.3112 -7.62709 20.7072 35.0643 20.7072 51.0993 GPRESSAVG: 3305000 -34.3293 -17.3534 35.3594 -17.63 -7.64565 21.0892 35.1704 20.5462 51.174 TIMING: 3305000 CPU: 8705.39, 0.00261445/step Wall: 8705.39, 0.00261445/step, 4.86214 hours remaining, 211.789062 MB of memory in use. ENERGY: 3305000 598.6891 1888.5924 1848.4553 104.7911 -212814.3003 18204.7384 0.0000 0.0000 34298.4343 -155870.5997 296.9242 -190169.0340 -155779.4718 298.1436 -100.3796 -67.8879 564203.2578 3.0077 3.0664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3305000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3305000 WRITING COORDINATES TO RESTART FILE AT STEP 3305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3306000 -275.133 -74.4534 -171.827 -74.453 -288.736 35.3965 -171.828 35.3972 -200.603 GPRESSURE: 3306000 -248.51 -16.5075 -202.881 -173.418 -240.657 23.7536 -191.795 24.7903 -181.181 PRESSAVG: 3306000 6.10231 -24.5311 8.24117 -24.5311 8.42569 -0.656894 8.24119 -0.656945 -13.3252 GPRESSAVG: 3306000 6.21948 -24.7972 8.13944 -24.6109 8.48668 -0.735301 8.46225 -0.436344 -13.5367 TIMING: 3306000 CPU: 8708.01, 0.00262153/step Wall: 8708.01, 0.00262153/step, 4.8746 hours remaining, 211.789062 MB of memory in use. ENERGY: 3306000 661.0489 1898.9457 1870.3842 99.2563 -212362.3583 17752.2691 0.0000 0.0000 34559.7592 -155520.6949 299.1865 -190080.4542 -155426.9764 299.2669 -254.8239 -223.4492 563669.5821 0.4009 0.3898 PRESSURE: 3307000 -175.052 -159.533 -133.589 -159.532 -158.351 1.44402 -133.59 1.44395 12.4529 GPRESSURE: 3307000 -11.3625 -209.669 -139.8 -196.818 -151.499 30.9528 -252.683 -47.2066 -55.0256 PRESSAVG: 3307000 32.91 -3.56196 -19.2577 -3.562 -26.6013 4.64954 -19.2578 4.64958 -1.30909 GPRESSAVG: 3307000 32.7243 -3.53908 -19.4898 -3.47886 -26.4265 4.91133 -19.2755 4.83119 -1.32462 TIMING: 3307000 CPU: 8710.61, 0.00259865/step Wall: 8710.61, 0.00259865/step, 4.83132 hours remaining, 211.789062 MB of memory in use. ENERGY: 3307000 651.3209 1854.9753 1853.1406 110.4401 -212484.0574 17908.2161 0.0000 0.0000 34350.6299 -155755.3346 297.3760 -190105.9645 -155659.8658 299.0793 -106.9832 -72.6289 561893.0370 1.6665 1.6577 PRESSURE: 3308000 73.2261 -19.3874 -105.448 -19.3882 -82.6799 201.945 -105.448 201.948 126.13 GPRESSURE: 3308000 54.3154 25.9936 -152.352 38.6529 31.4831 168.439 -17.6884 193.9 132.422 PRESSAVG: 3308000 19.5029 3.66159 -33.3359 3.66158 1.75684 14.5126 -33.3359 14.5126 -22.9405 GPRESSAVG: 3308000 19.6758 3.49644 -33.1135 3.75486 1.4715 14.0474 -33.2755 14.6471 -22.8923 TIMING: 3308000 CPU: 8713.21, 0.00259652/step Wall: 8713.21, 0.00259652/step, 4.82664 hours remaining, 211.789062 MB of memory in use. ENERGY: 3308000 637.9866 1826.0305 1854.9216 102.4059 -213068.4251 18394.7225 0.0000 0.0000 34604.7847 -155647.5733 299.5763 -190252.3580 -155557.9386 299.8923 38.8921 72.7401 562415.5322 -0.5602 -0.5817 LDB: ============= START OF LOAD BALANCING ============== 8717.35 LDB: ============== END OF LOAD BALANCING =============== 8717.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8717.36 LDB: ============= START OF LOAD BALANCING ============== 8717.62 LDB: Largest compute 5797 load 0.026543 is 22.1% of average load 0.120327 LDB: Average compute 0.001358 is 1.1% of average load 0.120327 LDB: TIME 8717.62 LOAD: AVG 0.120327 MAX 0.167215 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 8717.62 LOAD: AVG 0.120327 MAX 0.167215 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 8717.62 LOAD: AVG 0.120327 MAX 0.167215 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: ============== END OF LOAD BALANCING =============== 8717.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8717.63 PRESSURE: 3309000 61.5379 -34.6022 -25.6344 -34.6022 -31.0557 -233.708 -25.6341 -233.709 28.3663 GPRESSURE: 3309000 48.931 -111.888 -52.159 21.2603 -0.7845 -201.951 -6.3899 -185.428 115.853 PRESSAVG: 3309000 11.3657 27.2462 13.0916 27.2462 -26.8277 -29.8054 13.0916 -29.8054 30.6961 GPRESSAVG: 3309000 11.1358 26.828 13.2992 27.2227 -26.7933 -29.7403 12.742 -30.2867 31.0117 TIMING: 3309000 CPU: 8715.83, 0.00261844/step Wall: 8715.83, 0.00261844/step, 4.86666 hours remaining, 211.386719 MB of memory in use. ENERGY: 3309000 634.6182 1880.4523 1850.4537 114.1737 -213012.5735 18366.4486 0.0000 0.0000 34383.5754 -155782.8517 297.6613 -190166.4270 -155698.7647 299.8602 19.6162 54.6664 562327.0219 5.0781 5.1181 PRESSURE: 3310000 -195.632 141.83 3.80312 141.831 122.168 26.5986 3.80322 26.5968 115.885 GPRESSURE: 3310000 -134.482 112.982 -57.4491 200.416 126.986 25.5337 -41.7491 -30.6984 159.208 PRESSAVG: 3310000 22.8116 -1.79458 10.5205 -1.7946 -2.69116 10.2963 10.5205 10.2963 -9.7514 GPRESSAVG: 3310000 22.9408 -1.27016 10.2299 -1.87165 -2.57873 10.3172 10.8624 10.0782 -9.93408 TIMING: 3310000 CPU: 8718.42, 0.00259175/step Wall: 8718.42, 0.00259175/step, 4.81634 hours remaining, 211.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310000 645.6721 1906.5432 1867.6387 119.0333 -213230.3452 18306.9865 0.0000 0.0000 34716.9695 -155667.5017 300.5475 -190384.4712 -155580.6892 300.0637 14.1406 50.5706 562381.1569 3.4563 3.4760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3310000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3310000 WRITING COORDINATES TO RESTART FILE AT STEP 3310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3311000 -98.8257 -8.78385 36.2678 -8.78379 364.822 -71.9926 36.2682 -71.9917 167.696 GPRESSURE: 3311000 -159.31 30.7949 11.5709 2.98239 435.296 -139.309 161.088 -1.10652 252.105 PRESSAVG: 3311000 -4.96851 27.9921 -20.6115 27.9921 26.9436 -1.16037 -20.6115 -1.16033 -1.2623 GPRESSAVG: 3311000 -4.83596 28.3473 -20.8745 27.5859 26.7495 -0.944459 -20.5487 -0.708303 -1.13295 TIMING: 3311000 CPU: 8721.08, 0.00266122/step Wall: 8721.08, 0.00266122/step, 4.9447 hours remaining, 211.394531 MB of memory in use. ENERGY: 3311000 635.2686 1894.0583 1859.8198 88.2416 -213272.2081 18446.2941 0.0000 0.0000 34629.9343 -155718.5913 299.7940 -190348.5257 -155620.8093 299.7687 144.5640 176.0305 562192.2100 6.9043 6.9269 PRESSURE: 3312000 31.7014 102.302 85.1996 102.302 35.9424 23.1259 85.1997 23.1263 -84.1696 GPRESSURE: 3312000 43.9144 86.9703 -56.3309 52.451 56.519 121.084 167.623 -18.1867 -18.9144 PRESSAVG: 3312000 -24.0501 19.2787 8.04366 19.2787 47.3177 34.8242 8.04369 34.8242 -34.4421 GPRESSAVG: 3312000 -23.7454 18.529 8.07762 20.0538 47.5093 34.5533 7.8637 34.8586 -34.3311 TIMING: 3312000 CPU: 8723.68, 0.00259696/step Wall: 8723.68, 0.00259696/step, 4.82458 hours remaining, 211.394531 MB of memory in use. ENERGY: 3312000 648.5275 1890.6552 1829.6793 108.2336 -212908.5438 18125.5524 0.0000 0.0000 34397.8514 -155908.0444 297.7848 -190305.8958 -155816.4756 299.1157 -5.5086 27.1730 562487.9598 -3.7248 -3.5224 LDB: ============= START OF LOAD BALANCING ============== 8727.82 LDB: ============== END OF LOAD BALANCING =============== 8727.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8727.82 LDB: ============= START OF LOAD BALANCING ============== 8728.08 LDB: Largest compute 5797 load 0.026672 is 22.2% of average load 0.120233 LDB: Average compute 0.001358 is 1.1% of average load 0.120233 LDB: TIME 8728.09 LOAD: AVG 0.120233 MAX 0.16665 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.668 MB LDB: TIME 8728.09 LOAD: AVG 0.120233 MAX 0.16665 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.746 MB LDB: TIME 8728.09 LOAD: AVG 0.120233 MAX 0.16665 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8728.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8728.09 PRESSURE: 3313000 205.281 -4.51222 121.227 -4.51274 -134.281 28.5234 121.228 28.5222 202.022 GPRESSURE: 3313000 204.548 -139.021 128.672 192.695 -114.252 -2.41415 169.602 -25.8022 267.046 PRESSAVG: 3313000 37.5795 14.6314 21.3246 14.6315 -17.2757 17.4577 21.3246 17.4576 -21.9055 GPRESSAVG: 3313000 37.8145 14.8827 21.4941 14.4327 -17.3118 17.2259 21.8661 17.4023 -21.9319 TIMING: 3313000 CPU: 8726.29, 0.00261488/step Wall: 8726.29, 0.00261488/step, 4.85713 hours remaining, 211.640625 MB of memory in use. ENERGY: 3313000 646.9254 1965.1907 1819.3150 121.4370 -213299.9457 18400.9785 0.0000 0.0000 34541.8627 -155804.2366 299.0316 -190346.0992 -155709.5776 298.9516 91.0074 119.1137 562267.0219 -0.5339 -0.4764 PRESSURE: 3314000 -54.4015 -76.1939 49.8448 -76.1938 -241.553 -101.597 49.8447 -101.599 -130.583 GPRESSURE: 3314000 15.4778 -139.945 46.9955 -9.49408 -185.813 -86.8811 99.7225 -86.4085 -152.397 PRESSAVG: 3314000 -0.756803 -32.6288 -12.5646 -32.6289 9.88869 17.9947 -12.5646 17.9947 -19.1616 GPRESSAVG: 3314000 -1.02836 -32.719 -12.8865 -33.1999 10.0913 18.2888 -13.4385 17.8495 -19.4963 TIMING: 3314000 CPU: 8728.89, 0.00259839/step Wall: 8728.89, 0.00259839/step, 4.82579 hours remaining, 212.101562 MB of memory in use. ENERGY: 3314000 664.3981 1911.7290 1868.2679 117.0089 -213446.7624 18245.2124 0.0000 0.0000 34511.6929 -156128.4531 298.7704 -190640.1461 -156037.7231 298.9449 -142.1790 -107.5774 563788.4665 -3.3432 -3.4778 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3315000 WRITING COORDINATES TO RESTART FILE AT STEP 3315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3315000 198.505 -86.1276 156.485 -86.1269 52.9085 -109.105 156.484 -109.107 157.399 GPRESSURE: 3315000 230.797 -40.53 134.943 -135.049 101.476 -95.0491 117.309 -184.254 165.944 PRESSAVG: 3315000 13.1264 -1.13861 -4.80491 -1.13863 21.9006 -27.8098 -4.80488 -27.8098 -48.1797 GPRESSAVG: 3315000 13.0068 -1.04962 -4.91886 -0.855178 21.7769 -28.0618 -4.01426 -27.7101 -47.9742 TIMING: 3315000 CPU: 8731.52, 0.0026282/step Wall: 8731.52, 0.0026282/step, 4.88042 hours remaining, 212.101562 MB of memory in use. ENERGY: 3315000 630.2371 1875.8432 1854.1213 94.3942 -213046.1188 18325.0514 0.0000 0.0000 34591.5620 -155674.9096 299.4618 -190266.4716 -155582.9363 298.4167 136.2709 166.0722 562609.2368 -4.3842 -4.3968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3315000 PRESSURE: 3316000 -453.756 -99.8877 60.0301 -99.8864 -384.977 199.41 60.03 199.409 -318.68 GPRESSURE: 3316000 -394.418 -45.7723 6.32996 -131.419 -370.462 207.158 115.34 81.0399 -298.333 PRESSAVG: 3316000 7.62183 6.90337 -6.33087 6.90335 32.3225 -23.0382 -6.33087 -23.0382 -9.17789 GPRESSAVG: 3316000 7.25411 7.14023 -6.70675 6.68196 32.4889 -22.8407 -6.2839 -23.4791 -8.98382 TIMING: 3316000 CPU: 8734.11, 0.00259084/step Wall: 8734.11, 0.00259084/step, 4.81033 hours remaining, 212.101562 MB of memory in use. ENERGY: 3316000 656.5736 1932.8739 1847.7967 106.0239 -212529.7822 17563.9825 0.0000 0.0000 34484.7848 -155937.7468 298.5374 -190422.5315 -155846.3330 299.1761 -385.8041 -354.4046 562576.0575 10.2555 10.2531 LDB: ============= START OF LOAD BALANCING ============== 8738.25 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8738.25 LDB: =============== DONE WITH MIGRATION ================ 8738.25 LDB: ============= START OF LOAD BALANCING ============== 8738.51 LDB: Largest compute 5797 load 0.025010 is 20.8% of average load 0.120358 LDB: Average compute 0.001351 is 1.1% of average load 0.120358 LDB: TIME 8738.52 LOAD: AVG 0.120358 MAX 0.165924 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.863 MB LDB: TIME 8738.52 LOAD: AVG 0.120358 MAX 0.165924 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.863 MB LDB: TIME 8738.52 LOAD: AVG 0.120358 MAX 0.165924 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.863 MB LDB: ============== END OF LOAD BALANCING =============== 8738.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8738.52 PRESSURE: 3317000 -145.637 87.4096 76.9498 87.4105 9.46578 -190.331 76.9502 -190.33 -83.8139 GPRESSURE: 3317000 -60.9489 171.983 64.3766 -11.4115 30.6744 -185.493 99.687 -137.076 -83.6189 PRESSAVG: 3317000 12.8802 0.697657 -26.0737 0.697658 -10.6902 -17.8137 -26.0736 -17.8137 -3.95634 GPRESSAVG: 3317000 13.2093 0.231282 -25.5276 0.623129 -10.6618 -18.1169 -26.4631 -16.9375 -4.22439 TIMING: 3317000 CPU: 8736.71, 0.0026051/step Wall: 8736.71, 0.0026051/step, 4.83607 hours remaining, 211.585938 MB of memory in use. ENERGY: 3317000 682.1593 1856.7805 1849.8274 112.6929 -213558.8338 18413.3326 0.0000 0.0000 34804.0468 -155839.9943 301.3013 -190644.0411 -155742.4373 298.9496 -73.3285 -37.9645 561082.4175 -0.5888 -0.5589 PRESSURE: 3318000 21.0827 110.389 30.4565 110.389 -110.467 -84.5047 30.4573 -84.5048 -206.764 GPRESSURE: 3318000 85.9965 109.385 99.3181 178.087 -112.003 -45.2712 47.2528 -123.797 -179.037 PRESSAVG: 3318000 5.24363 -21.7917 0.528095 -21.7916 21.4226 -0.264836 0.528085 -0.264749 -21.7129 GPRESSAVG: 3318000 5.27945 -21.8063 0.497438 -21.8547 21.4016 -0.357554 0.388446 -0.462631 -21.5691 TIMING: 3318000 CPU: 8739.31, 0.00259453/step Wall: 8739.31, 0.00259453/step, 4.81574 hours remaining, 211.789062 MB of memory in use. ENERGY: 3318000 651.5789 1917.3447 1852.3170 104.9944 -212692.8682 18017.1304 0.0000 0.0000 34580.4444 -155569.0584 299.3656 -190149.5028 -155478.7400 299.3138 -98.7162 -68.3480 563713.1975 1.6511 1.7040 PRESSURE: 3319000 -33.8026 35.9257 168.523 35.925 -174.033 10.2481 168.523 10.2483 15.195 GPRESSURE: 3319000 23.4637 56.2415 269.833 62.3503 -141.532 45.9632 110.416 8.92252 25.8379 PRESSAVG: 3319000 -14.2912 14.0868 -10.3816 14.0868 -2.90565 17.3295 -10.3816 17.3295 25.735 GPRESSAVG: 3319000 -14.3025 14.3538 -10.3031 14.1855 -2.90167 17.3072 -10.4197 17.2574 25.7772 TIMING: 3319000 CPU: 8741.91, 0.00259816/step Wall: 8741.91, 0.00259816/step, 4.82175 hours remaining, 211.789062 MB of memory in use. ENERGY: 3319000 631.1978 1907.3339 1859.9911 118.6088 -212900.6370 18070.0190 0.0000 0.0000 34528.6115 -155784.8748 298.9168 -190313.4863 -155687.5615 300.0197 -64.2137 -30.7436 562985.8661 2.8460 2.8577 PRESSURE: 3320000 -96.1125 107.559 -56.9338 107.56 -35.8857 45.5509 -56.934 45.5514 73.0249 GPRESSURE: 3320000 -87.6877 67.6096 -4.03452 156.766 7.52994 77.1843 -72.8933 -18.4574 120.13 PRESSAVG: 3320000 -13.9686 -1.67277 -3.90877 -1.67278 -19.5348 14.3434 -3.90878 14.3434 31.699 GPRESSAVG: 3320000 -14.0807 -2.23461 -3.74707 -0.936411 -19.3828 14.6794 -3.78646 14.1441 31.8739 TIMING: 3320000 CPU: 8744.5, 0.00259874/step Wall: 8744.5, 0.00259874/step, 4.8221 hours remaining, 212.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320000 648.1684 1949.4115 1823.4216 115.0187 -212560.1832 18058.8220 0.0000 0.0000 34557.1914 -155408.1497 299.1643 -189965.3410 -155311.9663 299.6538 -19.6578 13.3240 562932.2752 -0.6015 -0.5298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3320000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3320000 WRITING COORDINATES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8749.12 LDB: ============== END OF LOAD BALANCING =============== 8749.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8749.12 LDB: ============= START OF LOAD BALANCING ============== 8749.39 LDB: Largest compute 5797 load 0.025990 is 21.6% of average load 0.120341 LDB: Average compute 0.001353 is 1.1% of average load 0.120341 LDB: TIME 8749.39 LOAD: AVG 0.120341 MAX 0.168036 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 8749.39 LOAD: AVG 0.120341 MAX 0.168036 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 8749.39 LOAD: AVG 0.120341 MAX 0.168036 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: ============== END OF LOAD BALANCING =============== 8749.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8749.4 PRESSURE: 3321000 -6.82308 74.1252 252.278 74.1253 149.011 70.6339 252.279 70.634 103.187 GPRESSURE: 3321000 -9.63323 31.3794 265.058 48.1924 168.353 22.7994 243.681 -32.83 170.128 PRESSAVG: 3321000 -19.1191 14.0018 31.1846 14.0018 -19.5462 -26.334 31.1846 -26.334 48.3843 GPRESSAVG: 3321000 -18.7942 14.3543 31.066 13.3242 -19.3982 -26.7337 30.9902 -25.9391 48.4107 TIMING: 3321000 CPU: 8747.59, 0.00308916/step Wall: 8747.59, 0.00308916/step, 5.73125 hours remaining, 210.042969 MB of memory in use. ENERGY: 3321000 676.5254 1882.0546 1838.3526 110.8458 -213001.0535 18345.3004 0.0000 0.0000 34680.6700 -155467.3046 300.2332 -190147.9746 -155373.1608 299.9080 81.7916 109.6160 562286.7350 3.2397 3.4061 PRESSURE: 3322000 -118.606 -139.26 50.0875 -139.261 19.215 -108.116 50.0866 -108.117 -105.08 GPRESSURE: 3322000 -39.6581 -95.4965 -19.3852 -126.67 -4.55323 -46.1561 35.3073 -114.889 -62.4417 PRESSAVG: 3322000 -2.91475 3.04746 -11.6447 3.04749 4.68467 0.224322 -11.6447 0.224373 -8.4904 GPRESSAVG: 3322000 -3.02535 3.31246 -11.4512 2.96312 4.76837 0.610407 -11.6487 0.327203 -8.59819 TIMING: 3322000 CPU: 8750.19, 0.0025991/step Wall: 8750.19, 0.0025991/step, 4.82133 hours remaining, 210.042969 MB of memory in use. ENERGY: 3322000 642.6877 1964.8690 1857.0405 103.8728 -212204.2306 17910.4218 0.0000 0.0000 34534.7799 -155190.5588 298.9702 -189725.3387 -155097.1054 300.7571 -68.1570 -35.5510 563198.6424 -2.2402 -2.2851 PRESSURE: 3323000 187.79 8.04211 -11.7212 8.04199 36.3188 -67.3539 -11.722 -67.3543 32.4985 GPRESSURE: 3323000 176.102 -54.4874 5.48226 30.9367 76.4025 -43.7019 -23.9248 -48.6933 100.613 PRESSAVG: 3323000 12.2638 5.52879 2.60396 5.52875 -7.59767 -15.0236 2.60396 -15.0236 -11.5634 GPRESSAVG: 3323000 12.3736 4.97773 2.40827 5.81729 -7.69729 -15.1503 2.59078 -15.3333 -11.6036 TIMING: 3323000 CPU: 8752.8, 0.00260565/step Wall: 8752.8, 0.00260565/step, 4.83275 hours remaining, 210.042969 MB of memory in use. ENERGY: 3323000 614.2949 1928.9366 1827.7415 101.3851 -212877.5742 18247.2606 0.0000 0.0000 34704.6682 -155453.2875 300.4410 -190157.9556 -155359.1498 300.6275 85.5356 117.7056 561657.7215 -2.2991 -2.3091 PRESSURE: 3324000 -59.6314 186.092 -61.7002 186.092 52.0341 6.95817 -61.699 6.95875 -12.021 GPRESSURE: 3324000 -34.8269 110.887 -123.617 127.905 74.8817 33.6117 -89.3704 2.04463 38.6104 PRESSAVG: 3324000 -18.6346 7.03541 -30.607 7.03542 -15.294 7.17274 -30.607 7.17273 21.017 GPRESSAVG: 3324000 -18.5446 7.33497 -30.4208 6.65451 -15.4486 6.82804 -30.3904 7.50366 21.1571 TIMING: 3324000 CPU: 8755.39, 0.00259414/step Wall: 8755.39, 0.00259414/step, 4.81068 hours remaining, 210.042969 MB of memory in use. ENERGY: 3324000 653.0982 1876.5601 1858.9802 115.7161 -212833.7652 18176.0379 0.0000 0.0000 34470.5743 -155682.7983 298.4144 -190153.3726 -155586.4158 299.6794 -6.5394 26.2217 563110.7218 -4.3039 -4.2787 LDB: ============= START OF LOAD BALANCING ============== 8759.53 LDB: ============== END OF LOAD BALANCING =============== 8759.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8759.54 LDB: ============= START OF LOAD BALANCING ============== 8759.8 LDB: Largest compute 5797 load 0.025856 is 21.5% of average load 0.120301 LDB: Average compute 0.001355 is 1.1% of average load 0.120301 LDB: TIME 8759.8 LOAD: AVG 0.120301 MAX 0.165358 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 8759.8 LOAD: AVG 0.120301 MAX 0.165358 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: TIME 8759.8 LOAD: AVG 0.120301 MAX 0.165358 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8759.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8759.81 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3325000 WRITING COORDINATES TO RESTART FILE AT STEP 3325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3325000 41.7427 -38.5602 42.4706 -38.5606 -29.726 170.529 42.47 170.529 -243.773 GPRESSURE: 3325000 90.5488 -100.131 106.108 14.0818 -66.9745 171.318 70.3775 188.954 -160.628 PRESSAVG: 3325000 20.5808 20.5219 -14.2542 20.5219 -10.5584 3.30039 -14.2542 3.30039 -30.9221 GPRESSAVG: 3325000 20.4585 20.3149 -14.0828 20.6355 -10.6228 3.77993 -13.8929 2.61129 -30.9701 TIMING: 3325000 CPU: 8758.06, 0.00266671/step Wall: 8758.06, 0.00266671/step, 4.94452 hours remaining, 211.789062 MB of memory in use. ENERGY: 3325000 642.2879 1890.9478 1855.8013 104.8810 -212918.2095 18147.3239 0.0000 0.0000 34483.3505 -155793.6170 298.5250 -190276.9675 -155697.4240 298.5265 -77.2521 -45.6847 563003.5003 -6.9666 -7.0448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3325000 PRESSURE: 3326000 -222.016 74.5202 155.028 74.5213 -64.6021 -51.881 155.026 -51.8813 -15.0259 GPRESSURE: 3326000 -176.794 72.1249 153.064 19.3505 4.99878 -63.6956 174.829 -90.9678 -19.5892 PRESSAVG: 3326000 -6.47941 -14.7753 14.4447 -14.7753 37.5153 -0.390027 14.4447 -0.390036 -24.5727 GPRESSAVG: 3326000 -6.38873 -14.628 14.11 -14.4301 37.5394 -0.848372 14.1841 0.177825 -24.6122 TIMING: 3326000 CPU: 8760.66, 0.00260298/step Wall: 8760.66, 0.00260298/step, 4.82564 hours remaining, 211.789062 MB of memory in use. ENERGY: 3326000 665.3126 1934.5461 1833.2421 101.2042 -213202.8656 18173.0226 0.0000 0.0000 34619.3604 -155876.1776 299.7025 -190495.5379 -155782.6454 298.9259 -100.5480 -63.7947 562391.5871 2.1544 2.1795 PRESSURE: 3327000 -118.043 90.4663 -17.4812 90.466 -132.798 25.7974 -17.4806 25.7973 89.5975 GPRESSURE: 3327000 -104.118 105.039 53.8121 76.5624 -68.5872 57.0481 -52.1958 7.66231 129.549 PRESSAVG: 3327000 -27.3463 -14.5179 0.97707 -14.5179 17.2623 -1.93631 0.977089 -1.93636 -9.28424 GPRESSAVG: 3327000 -27.6179 -14.4574 1.43057 -14.7863 17.7515 -1.87891 1.00159 -2.12272 -9.43287 TIMING: 3327000 CPU: 8763.27, 0.00260466/step Wall: 8763.27, 0.00260466/step, 4.82802 hours remaining, 211.789062 MB of memory in use. ENERGY: 3327000 654.9663 1867.5692 1824.5543 114.0897 -212850.4540 18009.8295 0.0000 0.0000 34448.8323 -155930.6128 298.2262 -190379.4451 -155832.8640 298.6079 -53.7478 -14.3854 561834.3196 -6.4561 -6.4331 PRESSURE: 3328000 -161.157 86.7761 10.3988 86.7765 58.117 30.8675 10.3984 30.8673 -92.5362 GPRESSURE: 3328000 -117.628 136.086 -4.79892 37.1456 74.692 41.4692 21.8506 -36.3302 -41.4082 PRESSAVG: 3328000 -18.9821 22.2311 16.6551 22.231 27.0876 -11.6575 16.655 -11.6575 -20.7464 GPRESSAVG: 3328000 -19.1266 22.2662 16.1884 22.3466 26.8099 -11.3414 16.8813 -11.8948 -20.3977 TIMING: 3328000 CPU: 8765.86, 0.00259543/step Wall: 8765.86, 0.00259543/step, 4.81019 hours remaining, 211.789062 MB of memory in use. ENERGY: 3328000 610.0408 1856.4909 1885.5278 116.2304 -213127.8348 18207.8169 0.0000 0.0000 34574.3919 -155877.3361 299.3132 -190451.7280 -155782.5897 298.7886 -65.1921 -28.1147 561604.0316 -4.2136 -4.2381 LDB: ============= START OF LOAD BALANCING ============== 8770.01 LDB: ============== END OF LOAD BALANCING =============== 8770.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8770.01 LDB: ============= START OF LOAD BALANCING ============== 8770.27 LDB: Largest compute 5797 load 0.025233 is 21.0% of average load 0.120285 LDB: Average compute 0.001355 is 1.1% of average load 0.120285 LDB: TIME 8770.27 LOAD: AVG 0.120285 MAX 0.166316 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 8770.27 LOAD: AVG 0.120285 MAX 0.166316 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 8770.27 LOAD: AVG 0.120285 MAX 0.166316 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8770.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8770.28 PRESSURE: 3329000 68.0748 -33.3995 -132.98 -33.3998 18.0025 -155.166 -132.979 -155.166 184.941 GPRESSURE: 3329000 172.192 -34.6102 -140.078 12.4454 48.6725 -109.931 -74.0163 -167.899 157.38 PRESSAVG: 3329000 15.2305 20.7891 -33.5189 20.7892 -16.8299 4.60965 -33.5189 4.60969 20.2959 GPRESSAVG: 3329000 15.5042 20.8414 -33.26 21.0427 -16.7986 4.43188 -33.8469 4.92962 20.0988 TIMING: 3329000 CPU: 8768.48, 0.00261876/step Wall: 8768.48, 0.00261876/step, 4.8527 hours remaining, 211.078125 MB of memory in use. ENERGY: 3329000 668.4367 1938.0409 1819.7984 97.1651 -212919.7679 18299.3343 0.0000 0.0000 34505.8787 -155591.1138 298.7200 -190096.9925 -155501.8814 298.6050 90.3393 126.0816 561495.9007 6.2321 6.2681 PRESSURE: 3330000 20.4826 26.5088 -129.541 26.5088 201.338 16.6615 -129.542 16.6617 -11.8196 GPRESSURE: 3330000 73.853 -53.9831 -113.672 35.7456 234.248 60.9812 -142.638 -27.7526 1.03384 PRESSAVG: 3330000 6.51175 -24.6037 -9.37844 -24.6037 -22.5273 16.3956 -9.37847 16.3956 1.85615 GPRESSAVG: 3330000 6.69319 -24.673 -10.3 -24.7886 -22.8249 16.8015 -8.72331 16.4664 2.1859 TIMING: 3330000 CPU: 8771.09, 0.00260407/step Wall: 8771.09, 0.00260407/step, 4.82477 hours remaining, 211.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330000 642.4404 1926.3988 1824.4909 110.1733 -213177.4036 18365.2421 0.0000 0.0000 34695.7882 -155612.8699 300.3641 -190308.6581 -155519.8321 299.7510 70.0004 103.0449 562242.3309 -4.7198 -4.6486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3330000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3330000 WRITING COORDINATES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3331000 -177.05 127.577 34.0104 127.577 -32.3898 4.79019 34.0102 4.79083 -166.94 GPRESSURE: 3331000 -129.134 160.479 -15.7242 66.9361 -77.1645 -86.901 70.1671 34.9689 -59.9277 PRESSAVG: 3331000 19.6201 -19.6669 6.29947 -19.6669 -4.90857 -19.8019 6.29945 -19.802 -19.3274 GPRESSAVG: 3331000 19.6306 -19.4399 6.78393 -20.0758 -4.95048 -19.9938 6.20256 -20.2965 -19.16 TIMING: 3331000 CPU: 8773.71, 0.00262846/step Wall: 8773.71, 0.00262846/step, 4.86923 hours remaining, 211.078125 MB of memory in use. ENERGY: 3331000 649.9922 1918.1831 1866.0301 104.7071 -212924.6171 18100.7746 0.0000 0.0000 34587.3775 -155697.5524 299.4256 -190284.9299 -155600.0107 299.3763 -125.4600 -88.7422 562503.2117 -1.5386 -1.4933 PRESSURE: 3332000 -30.8363 83.6729 139.343 83.6727 -102.632 -67.8294 139.343 -67.8285 165.503 GPRESSURE: 3332000 -37.0351 113.905 195.276 42.4917 -83.2396 -38.645 90.8976 25.0343 253.009 PRESSAVG: 3332000 11.9211 7.20461 15.0951 7.20459 2.94103 4.05421 15.0952 4.05426 4.72761 GPRESSAVG: 3332000 11.8049 6.61454 15.3604 7.62698 2.93536 4.19897 14.8602 4.29818 4.58909 TIMING: 3332000 CPU: 8776.3, 0.00258836/step Wall: 8776.3, 0.00258836/step, 4.79421 hours remaining, 211.078125 MB of memory in use. ENERGY: 3332000 653.9206 1909.4797 1869.4625 115.8829 -213136.9537 18192.1460 0.0000 0.0000 34618.3969 -155777.6652 299.6941 -190396.0621 -155686.1565 298.7946 10.6782 44.2448 560721.0211 6.5299 6.4431 LDB: ============= START OF LOAD BALANCING ============== 8780.45 LDB: ============== END OF LOAD BALANCING =============== 8780.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8780.45 LDB: ============= START OF LOAD BALANCING ============== 8780.71 LDB: Largest compute 5797 load 0.024992 is 20.8% of average load 0.120323 LDB: Average compute 0.001352 is 1.1% of average load 0.120323 LDB: TIME 8780.71 LOAD: AVG 0.120323 MAX 0.166683 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.387 MB LDB: TIME 8780.71 LOAD: AVG 0.120323 MAX 0.166683 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.391 MB LDB: TIME 8780.71 LOAD: AVG 0.120323 MAX 0.166683 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.391 MB LDB: ============== END OF LOAD BALANCING =============== 8780.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8780.72 PRESSURE: 3333000 20.1456 -196.533 116.404 -196.533 171.423 12.0068 116.404 12.0056 211.493 GPRESSURE: 3333000 45.5587 -193.953 157.797 -164.434 178.518 67.6903 145.665 -54.6004 272.107 PRESSAVG: 3333000 -1.5408 -23.4575 44.3645 -23.4574 -7.35134 -7.76558 44.3645 -7.76559 19.1984 GPRESSAVG: 3333000 -1.42308 -23.2779 44.1154 -23.7166 -6.96909 -7.81832 44.4899 -7.34014 18.9935 TIMING: 3333000 CPU: 8778.91, 0.00261092/step Wall: 8778.91, 0.00261092/step, 4.83527 hours remaining, 210.355469 MB of memory in use. ENERGY: 3333000 690.1123 1911.2774 1875.5446 102.5460 -213088.6774 18310.1460 0.0000 0.0000 34613.6375 -155585.4136 299.6529 -190199.0511 -155490.1872 299.3552 134.3540 165.3946 559437.2696 3.4354 3.5338 PRESSURE: 3334000 -133.822 104.588 89.6242 104.588 51.3653 -10.0902 89.6238 -10.09 49.2754 GPRESSURE: 3334000 -79.4078 18.1454 84.2264 29.1844 89.0133 -50.6683 137.428 30.8787 71.7927 PRESSAVG: 3334000 -41.5662 -7.06833 9.13371 -7.06834 33.0882 0.438488 9.13368 0.438422 19.3831 GPRESSAVG: 3334000 -41.5641 -6.84357 9.29417 -7.366 32.9286 0.443878 9.17892 0.155852 19.5233 TIMING: 3334000 CPU: 8781.52, 0.00260245/step Wall: 8781.52, 0.00260245/step, 4.81886 hours remaining, 210.355469 MB of memory in use. ENERGY: 3334000 629.0990 1899.9049 1834.5902 114.3621 -213130.7939 18239.7471 0.0000 0.0000 34754.2347 -155658.8559 300.8701 -190413.0906 -155559.8558 299.3845 -11.0605 27.1327 560902.7109 3.6350 3.6293 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3335000 WRITING COORDINATES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3335000 -140.178 -84.1708 -192.998 -84.1708 -129.977 139.697 -192.998 139.697 197.73 GPRESSURE: 3335000 -120.271 -60.4043 -82.8159 -64.1692 -72.2668 76.3579 -244.402 110.852 219.333 PRESSAVG: 3335000 -17.1638 -23.1426 -5.47545 -23.1426 2.33426 9.58927 -5.47545 9.58933 16.9773 GPRESSAVG: 3335000 -17.3834 -23.347 -5.40725 -22.7843 2.4159 9.38632 -5.12749 9.65416 17.1944 TIMING: 3335000 CPU: 8784.14, 0.00262129/step Wall: 8784.14, 0.00262129/step, 4.85303 hours remaining, 210.355469 MB of memory in use. ENERGY: 3335000 629.5530 1881.7850 1862.2260 110.2775 -212824.8799 18260.9212 0.0000 0.0000 34532.8510 -155547.2662 298.9535 -190080.1173 -155451.7550 299.8473 -24.1418 8.9316 561441.0980 0.7159 0.7423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3335000 PRESSURE: 3336000 -90.2334 -122.838 -73.5726 -122.839 18.7479 165.099 -73.5722 165.099 99.7008 GPRESSURE: 3336000 -67.7707 -92.5047 19.191 -202.116 91.0643 84.6339 -44.2289 132.972 120.881 PRESSAVG: 3336000 -51.4177 9.91844 -14.6987 9.9184 20.611 -8.11587 -14.6987 -8.11587 22.8212 GPRESSAVG: 3336000 -51.3095 9.96184 -14.8327 10.2278 20.8192 -8.42624 -15.0156 -8.03562 22.5178 TIMING: 3336000 CPU: 8786.75, 0.00260852/step Wall: 8786.75, 0.00260852/step, 4.82866 hours remaining, 210.355469 MB of memory in use. ENERGY: 3336000 625.8949 1851.3130 1824.3093 105.3781 -212861.3679 18256.9996 0.0000 0.0000 34596.2070 -155601.2659 299.5020 -190197.4729 -155504.1879 299.6609 9.4051 48.0584 562607.3153 -2.6618 -2.6575 LDB: ============= START OF LOAD BALANCING ============== 8790.89 LDB: ============== END OF LOAD BALANCING =============== 8790.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8790.9 LDB: ============= START OF LOAD BALANCING ============== 8791.16 LDB: Largest compute 5797 load 0.025880 is 21.5% of average load 0.120289 LDB: Average compute 0.001358 is 1.1% of average load 0.120289 LDB: TIME 8791.16 LOAD: AVG 0.120289 MAX 0.169132 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.469 MB LDB: TIME 8791.16 LOAD: AVG 0.120289 MAX 0.169132 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.488 MB LDB: TIME 8791.16 LOAD: AVG 0.120289 MAX 0.169132 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.488 MB LDB: ============== END OF LOAD BALANCING =============== 8791.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8791.17 PRESSURE: 3337000 -154.553 -4.1944 146.452 -4.19412 -190.587 -3.85451 146.452 -3.85585 -227.185 GPRESSURE: 3337000 -155.75 -28.5443 135.524 80.7669 -134.12 -0.610788 128.443 -32.7919 -179.337 PRESSAVG: 3337000 -4.54455 -16.5834 15.8573 -16.5834 -2.04528 16.2526 15.8573 16.2525 6.01428 GPRESSAVG: 3337000 -4.37353 -16.7608 15.9509 -16.6909 -2.14388 16.4495 16.0296 15.3993 6.00176 TIMING: 3337000 CPU: 8789.36, 0.00261419/step Wall: 8789.36, 0.00261419/step, 4.83842 hours remaining, 211.699219 MB of memory in use. ENERGY: 3337000 649.3332 1914.0100 1815.3947 102.8043 -212546.9034 17973.7582 0.0000 0.0000 34505.9984 -155585.6047 298.7211 -190091.6030 -155490.4745 299.7043 -190.7749 -156.4023 563707.9443 -0.1918 -0.1719 PRESSURE: 3338000 -329.749 38.8393 108.02 38.8397 -134.341 -101.165 108.02 -101.166 122.534 GPRESSURE: 3338000 -270.602 19.6313 80.5024 -29.0443 -159.052 -181.453 152.912 -15.2242 182.661 PRESSAVG: 3338000 -5.28252 -3.49611 -7.06725 -3.49615 -13.7957 14.5685 -7.06724 14.5685 12.963 GPRESSAVG: 3338000 -5.22981 -3.23805 -7.28106 -3.42262 -13.9406 14.5806 -7.16581 14.8461 12.9286 TIMING: 3338000 CPU: 8791.97, 0.00260666/step Wall: 8791.97, 0.00260666/step, 4.82376 hours remaining, 211.699219 MB of memory in use. ENERGY: 3338000 593.0536 1898.3060 1836.4461 104.4029 -212604.1393 17986.4065 0.0000 0.0000 34508.7574 -155676.7669 298.7450 -190185.5243 -155582.6336 298.8127 -113.8520 -82.3310 563464.6777 -2.0384 -2.0806 PRESSURE: 3339000 -314.265 -18.5495 -98.8842 -18.5502 -198.137 -89.1666 -98.8839 -89.1659 -33.5167 GPRESSURE: 3339000 -280.632 -52.66 -151.892 -18.1969 -160.155 -31.3772 -78.0871 -142.978 -6.67199 PRESSAVG: 3339000 -7.81853 9.01641 5.01306 9.01636 21.2302 -22.3132 5.01308 -22.3133 -2.3985 GPRESSAVG: 3339000 -7.96243 8.81557 4.99082 9.04122 21.4694 -22.1362 4.78341 -22.1151 -2.55149 TIMING: 3339000 CPU: 8794.57, 0.00260573/step Wall: 8794.57, 0.00260573/step, 4.82132 hours remaining, 211.699219 MB of memory in use. ENERGY: 3339000 653.3381 1857.7570 1842.2687 109.7742 -213248.9156 18295.6123 0.0000 0.0000 34478.8045 -156011.3607 298.4857 -190490.1652 -155915.7659 299.3594 -181.9728 -149.1528 562271.9048 3.6711 3.6518 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3340000 WRITING COORDINATES TO RESTART FILE AT STEP 3340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3340000 239.995 10.0948 -103.094 10.0958 316.669 -27.243 -103.093 -27.2417 -86.6015 GPRESSURE: 3340000 271.489 61.9835 -186.675 22.9739 341.065 -66.5492 -48.4036 -86.6752 -43.1925 PRESSAVG: 3340000 6.10504 -22.4771 -24.3804 -22.4771 14.6949 25.9748 -24.3804 25.9748 -39.393 GPRESSAVG: 3340000 6.03014 -22.0072 -24.5503 -22.9272 14.8379 25.2869 -24.4339 26.1513 -39.358 TIMING: 3340000 CPU: 8797.21, 0.00264119/step Wall: 8797.21, 0.00264119/step, 4.8862 hours remaining, 211.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340000 645.4533 1869.4075 1827.0649 100.0112 -213645.0112 18509.1232 0.0000 0.0000 34364.2261 -156329.7250 297.4937 -190693.9510 -156237.3475 297.6136 156.6875 189.7872 562727.5347 -6.1977 -6.1633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3340000 WRITING VELOCITIES TO RESTART FILE AT STEP 3340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8801.36 LDB: ============== END OF LOAD BALANCING =============== 8801.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8801.36 LDB: ============= START OF LOAD BALANCING ============== 8801.62 LDB: Largest compute 5797 load 0.028496 is 23.7% of average load 0.120325 LDB: Average compute 0.001355 is 1.1% of average load 0.120325 LDB: TIME 8801.63 LOAD: AVG 0.120325 MAX 0.166307 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.867 MB LDB: TIME 8801.63 LOAD: AVG 0.120325 MAX 0.166307 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.867 MB LDB: TIME 8801.63 LOAD: AVG 0.120325 MAX 0.166307 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.867 MB LDB: ============== END OF LOAD BALANCING =============== 8801.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8801.63 PRESSURE: 3341000 -115.137 19.0167 -89.1847 19.0166 -134.373 -17.8777 -89.185 -17.8772 -117.379 GPRESSURE: 3341000 -99.4039 31.7813 -26.2944 38.9662 -116.56 -6.98067 -145.706 -92.8915 -55.1378 PRESSAVG: 3341000 -15.9306 -6.23049 -1.38566 -6.23048 18.6553 -39.6465 -1.38563 -39.6466 -2.3591 GPRESSAVG: 3341000 -15.5573 -6.85417 -1.09798 -6.09887 18.5619 -39.1219 -1.07106 -39.8395 -2.63938 TIMING: 3341000 CPU: 8799.83, 0.00261566/step Wall: 8799.83, 0.00261566/step, 4.83824 hours remaining, 211.953125 MB of memory in use. ENERGY: 3341000 637.4524 1918.8799 1842.8434 114.4198 -212631.5235 17808.0292 0.0000 0.0000 34226.2479 -156083.6510 296.2993 -190309.8989 -155997.7555 298.5733 -122.2962 -90.3672 561350.1478 0.1219 0.1218 PRESSURE: 3342000 -0.570167 69.4281 45.7317 69.4282 352.844 -164.094 45.7327 -164.095 405.228 GPRESSURE: 3342000 61.8502 57.0798 41.6564 106.719 397.427 -148.29 -33.7825 -180.154 409.963 PRESSAVG: 3342000 -27.8722 5.29145 21.8374 5.29145 10.1839 21.7365 21.8374 21.7364 15.6573 GPRESSAVG: 3342000 -28.1607 5.24168 21.7825 4.91048 10.2005 21.5528 21.4701 22.0005 15.6644 TIMING: 3342000 CPU: 8802.43, 0.00259934/step Wall: 8802.43, 0.00259934/step, 4.80733 hours remaining, 211.953125 MB of memory in use. ENERGY: 3342000 639.0069 1910.5945 1833.3601 98.9936 -214057.2383 18710.7314 0.0000 0.0000 34469.7280 -156394.8238 298.4071 -190864.5519 -156307.5380 297.7224 252.5006 289.7467 560346.0960 -0.6770 -0.7653 PRESSURE: 3343000 -57.2676 -33.7643 123.516 -33.7651 31.858 10.9689 123.516 10.9698 30.4783 GPRESSURE: 3343000 -28.2746 -9.40216 84.8854 -24.5558 89.4992 20.5126 96.9032 130.212 37.8827 PRESSAVG: 3343000 -29.2326 24.4152 -10.3816 24.4153 4.73207 16.0803 -10.3816 16.0803 38.3291 GPRESSAVG: 3343000 -29.1513 24.5245 -10.7108 24.4737 4.51853 16.3719 -10.2659 15.8415 38.5587 TIMING: 3343000 CPU: 8805.03, 0.00259954/step Wall: 8805.03, 0.00259954/step, 4.80698 hours remaining, 211.953125 MB of memory in use. ENERGY: 3343000 624.4936 1899.4668 1837.6443 117.8017 -212930.8262 18104.8680 0.0000 0.0000 34612.5270 -155734.0247 299.6433 -190346.5517 -155644.8775 298.7262 1.6896 33.0358 561397.1240 4.6095 4.6420 PRESSURE: 3344000 288.668 -57.6616 197.893 -57.6621 278.694 79.7356 197.893 79.7332 43.1527 GPRESSURE: 3344000 332.964 -44.7914 113.386 -64.6871 284.227 108.408 204.724 71.0278 99.2651 PRESSAVG: 3344000 7.2793 -18.6418 -22.5212 -18.6418 25.5817 -0.999641 -22.5212 -0.999656 -17.0791 GPRESSAVG: 3344000 7.15539 -18.4717 -22.8392 -18.8434 25.8284 -1.53402 -22.2618 -0.883732 -17.2324 TIMING: 3344000 CPU: 8807.62, 0.00259625/step Wall: 8807.62, 0.00259625/step, 4.80018 hours remaining, 211.953125 MB of memory in use. ENERGY: 3344000 617.4481 1898.8118 1826.8977 116.3649 -213483.0308 18667.2064 0.0000 0.0000 34383.0798 -155973.2221 297.6570 -190356.3020 -155871.9492 298.8071 203.5049 238.8187 561648.6129 5.2607 5.2505 LDB: ============= START OF LOAD BALANCING ============== 8811.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8811.77 LDB: =============== DONE WITH MIGRATION ================ 8811.77 LDB: ============= START OF LOAD BALANCING ============== 8812.03 LDB: Largest compute 5797 load 0.026802 is 22.3% of average load 0.120255 LDB: Average compute 0.001361 is 1.1% of average load 0.120255 LDB: TIME 8812.03 LOAD: AVG 0.120255 MAX 0.16836 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 8812.03 LOAD: AVG 0.120255 MAX 0.16836 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 8812.03 LOAD: AVG 0.120255 MAX 0.16836 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8812.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8812.04 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3345000 WRITING COORDINATES TO RESTART FILE AT STEP 3345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3345000 -73.9392 163.074 36.4998 163.074 -224.212 46.9382 36.4994 46.9369 8.88755 GPRESSURE: 3345000 -32.4169 170.833 143.637 166.144 -188.872 63.3769 -13.8443 -4.13672 44.4974 PRESSAVG: 3345000 18.6759 18.8233 12.1567 18.8233 -16.8201 -3.45066 12.1568 -3.45068 -26.4093 GPRESSAVG: 3345000 18.8806 18.3489 12.4188 18.8168 -16.7485 -3.06911 12.3679 -2.90013 -26.5413 TIMING: 3345000 CPU: 8810.34, 0.00271797/step Wall: 8810.34, 0.00271797/step, 5.02447 hours remaining, 211.328125 MB of memory in use. ENERGY: 3345000 651.3169 1852.7632 1832.9160 101.0770 -212788.3406 18081.3411 0.0000 0.0000 34398.2455 -155870.6809 297.7883 -190268.9264 -155774.6785 298.4569 -96.4212 -58.9305 562050.8866 -8.1845 -8.1364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3345000 PRESSURE: 3346000 -21.6851 33.2606 69.6138 33.2615 -357.047 -13.0878 69.613 -13.0874 -44.2709 GPRESSURE: 3346000 -23.7003 55.0927 69.4091 96.0426 -290.757 71.4207 -10.7813 -30.6741 -6.12974 PRESSAVG: 3346000 -2.79782 20.8632 -7.91827 20.8632 -7.25694 26.1473 -7.91826 26.1473 15.9444 GPRESSAVG: 3346000 -2.92492 21.4279 -7.87483 20.7641 -7.46334 26.3299 -8.08034 25.78 16.1549 TIMING: 3346000 CPU: 8812.94, 0.00259694/step Wall: 8812.94, 0.00259694/step, 4.8 hours remaining, 211.585938 MB of memory in use. ENERGY: 3346000 660.7988 1850.0739 1836.9245 107.9971 -212843.2011 18188.6913 0.0000 0.0000 34572.6393 -155626.0763 299.2980 -190198.7155 -155528.9895 299.2941 -141.0009 -106.8623 562370.8604 1.9632 1.9222 PRESSURE: 3347000 -150.384 -149.601 -69.6602 -149.602 -133.857 61.4735 -69.6606 61.475 -218.905 GPRESSURE: 3347000 -151.461 -141.373 -101.178 -179.623 -93.9071 28.411 -92.3802 92.6258 -158.139 PRESSAVG: 3347000 -34.2424 -26.7479 0.824634 -26.7479 14.5569 13.5115 0.824661 13.5115 2.50488 GPRESSAVG: 3347000 -34.0865 -27.3653 0.744045 -26.5361 15.0779 13.1634 0.541513 13.5587 1.90159 TIMING: 3347000 CPU: 8815.54, 0.00259971/step Wall: 8815.54, 0.00259971/step, 4.80441 hours remaining, 211.585938 MB of memory in use. ENERGY: 3347000 676.2955 1848.3888 1852.9455 115.7003 -212261.1596 17745.9069 0.0000 0.0000 34552.2493 -155469.6732 299.1215 -190021.9226 -155369.8399 299.3249 -167.7155 -134.5024 562250.2291 -5.7269 -5.7024 PRESSURE: 3348000 -66.7292 168.641 -65.2785 168.641 -124.999 -140.368 -65.2788 -140.368 -103.977 GPRESSURE: 3348000 -30.6677 22.9874 -119.188 271.727 -111.026 -110.101 -35.0226 -133.23 -59.3516 PRESSAVG: 3348000 -36.6778 -6.62596 -7.97074 -6.62595 18.9809 -3.20794 -7.97074 -3.20794 9.17396 GPRESSAVG: 3348000 -36.5357 -6.32214 -7.98708 -6.35002 18.8396 -3.12292 -7.79254 -3.2925 9.27308 TIMING: 3348000 CPU: 8818.14, 0.00260052/step Wall: 8818.14, 0.00260052/step, 4.80518 hours remaining, 211.585938 MB of memory in use. ENERGY: 3348000 652.5389 1937.7314 1817.0651 109.7215 -212670.7499 18001.5899 0.0000 0.0000 34695.6301 -155456.4732 300.3627 -190152.1032 -155355.7545 299.9290 -98.5682 -67.0152 561694.9981 -2.8410 -2.8077 LDB: ============= START OF LOAD BALANCING ============== 8822.28 LDB: ============== END OF LOAD BALANCING =============== 8822.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8822.28 LDB: ============= START OF LOAD BALANCING ============== 8822.55 LDB: Largest compute 5797 load 0.027176 is 22.6% of average load 0.120203 LDB: Average compute 0.001360 is 1.1% of average load 0.120203 LDB: TIME 8822.55 LOAD: AVG 0.120203 MAX 0.167474 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.074 MB LDB: TIME 8822.55 LOAD: AVG 0.120203 MAX 0.167474 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 8822.55 LOAD: AVG 0.120203 MAX 0.167474 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: ============== END OF LOAD BALANCING =============== 8822.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8822.56 PRESSURE: 3349000 59.6427 -111.307 103.051 -111.307 -98.2262 6.1083 103.05 6.10835 -69.3358 GPRESSURE: 3349000 115.563 -137.966 89.9363 -110.687 -93.7346 -16.4207 107.593 -47.423 -28.9861 PRESSAVG: 3349000 3.49809 -41.7251 26.0852 -41.725 -12.4445 -7.28654 26.0852 -7.28651 26.4234 GPRESSAVG: 3349000 3.6239 -41.5915 25.7385 -42.0191 -12.5677 -7.34311 26.0073 -7.42999 26.5705 TIMING: 3349000 CPU: 8820.75, 0.00261534/step Wall: 8820.75, 0.00261534/step, 4.83185 hours remaining, 210.816406 MB of memory in use. ENERGY: 3349000 652.9107 1886.7869 1831.6654 112.0042 -213051.8618 18193.0107 0.0000 0.0000 34562.5206 -155812.9633 299.2104 -190375.4839 -155721.3495 299.3541 -35.9731 -2.3860 562488.5570 5.8257 5.8756 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3350000 WRITING COORDINATES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3350000 -222.597 -118.701 24.1877 -118.701 443.059 -97.4225 24.1873 -97.4218 -102.3 GPRESSURE: 3350000 -183.513 -5.42645 -55.681 -120.75 424.575 7.90299 25.487 -145.252 -35.8863 PRESSAVG: 3350000 20.082 -28.2994 -11.2567 -28.2994 -6.37851 -9.57757 -11.2566 -9.57756 -16.6612 GPRESSAVG: 3350000 19.761 -28.1197 -11.0091 -28.2717 -6.38414 -9.38307 -11.3445 -9.81056 -16.5709 TIMING: 3350000 CPU: 8823.38, 0.00262081/step Wall: 8823.38, 0.00262081/step, 4.84122 hours remaining, 211.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3350000 611.7308 1873.8045 1837.1689 105.5450 -212725.6002 18166.1997 0.0000 0.0000 34565.2907 -155565.8605 299.2344 -190131.1512 -155473.2914 298.9162 39.3874 68.3917 562610.3986 -0.9859 -1.0647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3350000 WRITING VELOCITIES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3351000 -241.119 153.377 5.2477 153.376 -148.462 64.3814 5.24685 64.3799 -40.2662 GPRESSURE: 3351000 -171.309 192.804 130.748 93.2114 -147.506 48.1712 -179.649 48.107 -5.60921 PRESSAVG: 3351000 -32.2445 23.8181 6.56859 23.818 -23.2204 -19.7395 6.56862 -19.7395 40.7767 GPRESSAVG: 3351000 -32.3978 23.2726 6.64469 24.0954 -23.4023 -19.7519 6.38821 -19.5353 40.9781 TIMING: 3351000 CPU: 8825.99, 0.00261248/step Wall: 8825.99, 0.00261248/step, 4.82511 hours remaining, 211.019531 MB of memory in use. ENERGY: 3351000 661.8803 1902.1817 1868.2158 96.9200 -212782.8755 17943.9465 0.0000 0.0000 34638.4156 -155671.3156 299.8674 -190309.7312 -155566.4837 299.7606 -143.2823 -108.1413 561792.5660 -4.8961 -4.9406 PRESSURE: 3352000 121.808 79.2162 145.641 79.2166 206.089 84.8277 145.641 84.8272 225.607 GPRESSURE: 3352000 229.351 110.503 170.022 16.6697 218.159 95.5436 121.183 136.74 193.876 PRESSAVG: 3352000 -33.9288 -4.871 -20.5902 -4.871 27.513 8.63266 -20.5902 8.63268 13.6969 GPRESSAVG: 3352000 -33.793 -4.78725 -21.1006 -4.87454 27.5214 8.62315 -20.2189 8.81218 13.5965 TIMING: 3352000 CPU: 8828.59, 0.00259831/step Wall: 8828.59, 0.00259831/step, 4.79821 hours remaining, 211.019531 MB of memory in use. ENERGY: 3352000 637.9939 1877.3031 1871.4514 108.4467 -213343.1969 18510.7563 0.0000 0.0000 34509.8100 -155827.4355 298.7541 -190337.2455 -155732.6931 299.4857 184.5015 213.7952 561947.4661 2.4271 2.4416 LDB: ============= START OF LOAD BALANCING ============== 8832.73 LDB: ============== END OF LOAD BALANCING =============== 8832.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8832.73 LDB: ============= START OF LOAD BALANCING ============== 8832.99 LDB: Largest compute 5797 load 0.025010 is 20.8% of average load 0.120298 LDB: Average compute 0.001359 is 1.1% of average load 0.120298 LDB: TIME 8833 LOAD: AVG 0.120298 MAX 0.166444 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 8833 LOAD: AVG 0.120298 MAX 0.166444 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 8833 LOAD: AVG 0.120298 MAX 0.166444 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8833 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8833 PRESSURE: 3353000 -237.649 94.5499 -100.071 94.5494 -33.1665 -10.9148 -100.07 -10.9146 -20.3833 GPRESSURE: 3353000 -163.327 110.825 -142.613 67.5268 -7.22313 78.2907 -52.6739 -41.5929 -20.0472 PRESSAVG: 3353000 -13.5034 -11.8291 -10.7031 -11.8291 -3.66841 -23.0084 -10.7031 -23.0084 10.5896 GPRESSAVG: 3353000 -13.6177 -11.4894 -10.2484 -11.8468 -3.73582 -22.5707 -10.9588 -23.1041 10.5212 TIMING: 3353000 CPU: 8831.21, 0.00261941/step Wall: 8831.21, 0.00261941/step, 4.83645 hours remaining, 210.046875 MB of memory in use. ENERGY: 3353000 631.7787 1921.3445 1842.3534 108.1344 -212864.9677 18027.0323 0.0000 0.0000 34498.8304 -155835.4938 298.6590 -190334.3243 -155735.3889 298.9017 -97.0662 -63.5324 562193.0218 -2.1941 -2.2775 PRESSURE: 3354000 101.176 185.196 53.9979 185.196 148.746 -66.4941 53.9975 -66.4938 110.657 GPRESSURE: 3354000 135.467 197.657 65.9628 251.218 216.688 -22.9664 29.0193 -103.645 119.618 PRESSAVG: 3354000 -12.5946 20.8107 13.343 20.8107 24.3011 -2.75015 13.343 -2.75015 7.34165 GPRESSAVG: 3354000 -12.6337 20.7445 13.7226 20.8374 24.4799 -3.41471 13.2584 -2.72446 7.28698 TIMING: 3354000 CPU: 8833.81, 0.00260614/step Wall: 8833.81, 0.00260614/step, 4.81122 hours remaining, 210.046875 MB of memory in use. ENERGY: 3354000 626.4755 1854.2298 1854.7000 117.4768 -213619.8613 18553.4279 0.0000 0.0000 34463.7900 -156149.7613 298.3557 -190613.5513 -156057.5395 298.3543 120.1931 157.2578 561445.2623 6.3494 6.3777 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3355000 WRITING COORDINATES TO RESTART FILE AT STEP 3355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3355000 -43.6017 -41.0195 -81.7168 -41.0195 -27.3481 26.5346 -81.7167 26.5353 121.143 GPRESSURE: 3355000 -61.6914 -45.5564 -14.2139 11.0827 46.4725 24.214 -124.155 30.6892 165.342 PRESSAVG: 3355000 -10.4068 -6.80883 28.766 -6.80884 -17.0667 -3.47464 28.766 -3.47461 40.1529 GPRESSAVG: 3355000 -10.6209 -6.57725 28.3954 -6.59982 -17.0334 -2.87562 28.6214 -3.6855 40.4733 TIMING: 3355000 CPU: 8836.92, 0.00311086/step Wall: 8836.92, 0.00311086/step, 5.74213 hours remaining, 210.046875 MB of memory in use. ENERGY: 3355000 628.0968 1843.8534 1836.4785 106.9896 -212668.5286 18096.9774 0.0000 0.0000 34421.5371 -155734.5957 297.9899 -190156.1328 -155641.4731 298.3148 16.7312 50.0411 562417.2823 4.2265 4.2730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3355000 PRESSURE: 3356000 11.184 -141.232 85.7084 -141.231 12.0714 -35.1633 85.7085 -35.1629 114.565 GPRESSURE: 3356000 115.005 -170.416 93.9112 -202.606 -6.92533 7.83205 -9.68543 -15.6486 127.691 PRESSAVG: 3356000 21.2465 13.0706 4.24413 13.0707 -22.8453 -26.6058 4.24413 -26.6057 -2.26494 GPRESSAVG: 3356000 21.3322 13.184 4.5396 13.0569 -22.8063 -26.9304 3.82486 -26.1508 -2.23107 TIMING: 3356000 CPU: 8839.54, 0.00261459/step Wall: 8839.54, 0.00261459/step, 4.82538 hours remaining, 210.046875 MB of memory in use. ENERGY: 3356000 660.5546 1818.7829 1847.7895 109.3557 -213559.8403 18412.8335 0.0000 0.0000 34701.8755 -156008.6484 300.4168 -190710.5239 -155914.8517 298.7274 45.9402 78.5903 562764.7889 -1.2879 -1.2350 LDB: ============= START OF LOAD BALANCING ============== 8843.68 LDB: ============== END OF LOAD BALANCING =============== 8843.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8843.68 LDB: ============= START OF LOAD BALANCING ============== 8843.94 LDB: Largest compute 5797 load 0.024680 is 20.5% of average load 0.120270 LDB: Average compute 0.001358 is 1.1% of average load 0.120270 LDB: TIME 8843.95 LOAD: AVG 0.12027 MAX 0.166232 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 8843.95 LOAD: AVG 0.12027 MAX 0.166232 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 8843.95 LOAD: AVG 0.12027 MAX 0.166232 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: ============== END OF LOAD BALANCING =============== 8843.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8843.95 PRESSURE: 3357000 -180.559 -189.426 -23.3082 -189.425 -163.786 148.436 -23.3093 148.437 146.612 GPRESSURE: 3357000 -161.762 -187.608 -8.02282 -143.473 -76.6427 187.861 -60.2753 177.525 145.714 PRESSAVG: 3357000 -1.24306 -23.1632 27.399 -23.1632 -27.6056 6.67697 27.399 6.67701 22.4371 GPRESSAVG: 3357000 -1.10105 -22.7628 27.142 -23.2482 -27.82 6.8125 27.8011 6.5689 22.458 TIMING: 3357000 CPU: 8842.15, 0.00261529/step Wall: 8842.15, 0.00261529/step, 4.82594 hours remaining, 212.613281 MB of memory in use. ENERGY: 3357000 627.7071 1862.4474 1829.9638 100.8921 -212749.9219 18205.8480 0.0000 0.0000 34443.7161 -155679.3475 298.1819 -190123.0636 -155584.6570 298.4426 -65.9109 -30.8968 563821.5323 -2.1372 -2.1544 PRESSURE: 3358000 -87.8363 -146.642 4.1285 -146.642 107.234 58.1991 4.12876 58.1995 -314.156 GPRESSURE: 3358000 -57.6714 -69.7031 37.5657 -97.0053 107.738 72.6814 -97.0388 -50.9266 -249.455 PRESSAVG: 3358000 32.5988 6.62392 10.5216 6.62391 -53.1102 -12.1381 10.5216 -12.1382 3.45094 GPRESSAVG: 3358000 32.3943 6.1399 10.8301 6.5739 -52.9051 -11.9813 10.4617 -12.4715 3.64882 TIMING: 3358000 CPU: 8844.76, 0.00260875/step Wall: 8844.76, 0.00260875/step, 4.81315 hours remaining, 212.871094 MB of memory in use. ENERGY: 3358000 675.7760 1870.4280 1832.7570 105.0212 -212964.0921 18143.3715 0.0000 0.0000 34776.2067 -155560.5317 301.0603 -190336.7384 -155461.9705 299.2945 -98.2529 -66.4628 560866.8597 -5.6868 -5.6206 PRESSURE: 3359000 173.259 90.8477 50.9977 90.8473 -14.7978 -87.5926 50.9987 -87.593 -206.781 GPRESSURE: 3359000 261.698 98.6193 -31.7083 142.139 -1.21111 -155.764 49.8522 -106.455 -205.443 PRESSAVG: 3359000 26.1793 9.06679 -20.1166 9.06678 11.7166 -18.646 -20.1166 -18.6461 -28.2211 GPRESSAVG: 3359000 26.4728 9.71363 -20.3738 8.8348 11.5998 -18.8274 -19.9392 -18.4814 -28.7185 TIMING: 3359000 CPU: 8847.37, 0.00260811/step Wall: 8847.37, 0.00260811/step, 4.81123 hours remaining, 212.871094 MB of memory in use. ENERGY: 3359000 625.1643 1883.4162 1850.1849 104.3610 -212550.5128 18079.4323 0.0000 0.0000 34700.1726 -155307.7814 300.4021 -190007.9540 -155218.3762 300.0483 -16.1068 18.3479 561883.6915 3.2249 3.1180 PRESSURE: 3360000 87.5795 -126.249 -147.612 -126.248 233.575 -172.084 -147.611 -172.083 100.554 GPRESSURE: 3360000 58.5596 -102.465 -132.894 -158.867 329.359 -113.658 -39.2107 -224.375 129.221 PRESSAVG: 3360000 27.6943 -10.9477 2.26225 -10.9478 -9.87963 15.7318 2.26228 15.7318 -22.0964 GPRESSAVG: 3360000 27.4187 -11.1035 2.37691 -10.841 -9.88857 15.6158 2.30738 15.7325 -21.7679 TIMING: 3360000 CPU: 8849.98, 0.00261002/step Wall: 8849.98, 0.00261002/step, 4.81404 hours remaining, 212.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360000 645.3642 1894.3008 1878.5362 117.6069 -212930.0489 18455.4511 0.0000 0.0000 34581.2013 -155357.5885 299.3721 -189938.7897 -155269.1105 300.1027 140.5696 172.3798 562694.1935 -1.4272 -1.4126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3360000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3360000 WRITING COORDINATES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8854.16 LDB: ============== END OF LOAD BALANCING =============== 8854.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8854.16 LDB: ============= START OF LOAD BALANCING ============== 8854.42 LDB: Largest compute 5796 load 0.024586 is 20.4% of average load 0.120369 LDB: Average compute 0.001363 is 1.1% of average load 0.120369 LDB: TIME 8854.43 LOAD: AVG 0.120369 MAX 0.168297 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.641 MB LDB: TIME 8854.43 LOAD: AVG 0.120369 MAX 0.168297 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: TIME 8854.43 LOAD: AVG 0.120369 MAX 0.168297 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: ============== END OF LOAD BALANCING =============== 8854.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8854.43 PRESSURE: 3361000 163.153 4.72117 -30.6999 4.72043 -74.011 235.051 -30.7001 235.052 164.784 GPRESSURE: 3361000 211.408 37.3213 104.969 -47.2531 -17.8644 225.528 -92.8746 237.265 149.155 PRESSAVG: 3361000 -0.0557537 16.1643 31.9834 16.1642 2.54522 -1.979 31.9835 -1.97896 -18.3232 GPRESSAVG: 3361000 -0.0592993 16.2635 32.3845 16.0159 2.77943 -1.55511 31.4841 -2.50383 -18.4291 TIMING: 3361000 CPU: 8852.64, 0.0026608/step Wall: 8852.64, 0.0026608/step, 4.90695 hours remaining, 210.859375 MB of memory in use. ENERGY: 3361000 615.8550 1861.9241 1867.2633 111.4777 -212694.9394 18211.5852 0.0000 0.0000 34770.6266 -155256.2075 301.0120 -190026.8341 -155154.6389 300.1153 84.6420 114.2329 562090.0629 -5.2779 -5.2363 PRESSURE: 3362000 95.7378 3.42105 -191.905 3.42183 -98.4344 114.66 -191.906 114.661 126.795 GPRESSURE: 3362000 60.8079 55.0678 -174.375 -15.9374 30.5736 86.525 -229.108 89.4947 137.219 PRESSAVG: 3362000 14.7979 -7.10767 2.49705 -7.10765 -11.5845 7.84201 2.49706 7.84203 -17.078 GPRESSAVG: 3362000 14.8631 -7.40986 2.68238 -7.34675 -11.7157 7.52084 2.49218 8.25086 -17.0518 TIMING: 3362000 CPU: 8855.25, 0.0026102/step Wall: 8855.25, 0.0026102/step, 4.81293 hours remaining, 210.859375 MB of memory in use. ENERGY: 3362000 597.8702 1877.1316 1869.1340 106.0065 -212574.1644 18084.1642 0.0000 0.0000 34532.7754 -155507.0823 298.9529 -190039.8577 -155411.3476 299.6632 41.3661 76.2003 562019.9869 -4.6215 -4.6348 PRESSURE: 3363000 29.8749 -49.6677 -111.071 -49.6689 66.6446 160.249 -111.072 160.248 -184.719 GPRESSURE: 3363000 70.4741 -103.903 -60.5066 -19.1409 84.2258 151.685 -41.0664 90.5165 -142.186 PRESSAVG: 3363000 -19.955 -26.626 -10.0256 -26.626 21.187 23.0696 -10.0256 23.0696 -0.696673 GPRESSAVG: 3363000 -20.3288 -26.7194 -10.03 -26.7023 21.1828 23.1899 -9.87504 23.103 -0.430699 TIMING: 3363000 CPU: 8857.86, 0.00260614/step Wall: 8857.86, 0.00260614/step, 4.80471 hours remaining, 210.859375 MB of memory in use. ENERGY: 3363000 669.0548 1914.7671 1826.9405 98.4888 -212546.8462 18075.0896 0.0000 0.0000 34615.9084 -155346.5969 299.6726 -189962.5053 -155253.2519 300.3845 -29.3998 4.1714 563620.2520 0.1785 0.1411 PRESSURE: 3364000 161.521 98.5234 94.9385 98.522 68.5186 -5.42825 94.9389 -5.42844 246.927 GPRESSURE: 3364000 181.974 -9.64029 81.6367 131.924 90.2469 -60.0158 113.465 52.3807 302.42 PRESSAVG: 3364000 -17.8449 -5.54328 10.3222 -5.5433 -1.5698 -0.0366503 10.3222 -0.0366396 11.9252 GPRESSAVG: 3364000 -17.8442 -5.58266 10.1138 -5.33568 -1.8331 0.381378 10.7964 -0.392946 12.0288 TIMING: 3364000 CPU: 8860.46, 0.00260595/step Wall: 8860.46, 0.00260595/step, 4.80364 hours remaining, 210.859375 MB of memory in use. ENERGY: 3364000 613.9365 1873.9136 1851.3689 114.3960 -213272.0313 18489.9541 0.0000 0.0000 34707.9690 -155620.4932 300.4696 -190328.4622 -155527.3124 300.4027 158.9887 191.5470 562882.8325 -2.4965 -2.5495 LDB: ============= START OF LOAD BALANCING ============== 8864.61 LDB: ============== END OF LOAD BALANCING =============== 8864.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8864.61 LDB: ============= START OF LOAD BALANCING ============== 8864.87 LDB: Largest compute 5796 load 0.024749 is 20.6% of average load 0.120199 LDB: Average compute 0.001357 is 1.1% of average load 0.120199 LDB: TIME 8864.87 LOAD: AVG 0.120199 MAX 0.166167 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 8864.87 LOAD: AVG 0.120199 MAX 0.166167 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 8864.87 LOAD: AVG 0.120199 MAX 0.166167 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 8864.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8864.88 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3365000 WRITING COORDINATES TO RESTART FILE AT STEP 3365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3365000 37.9826 82.5435 117.533 82.543 55.7072 15.4253 117.534 15.4257 138.355 GPRESSURE: 3365000 61.618 85.9263 143.093 59.5387 72.7759 -37.9983 101.526 19.5054 194.57 PRESSAVG: 3365000 42.9777 10.194 -11.8335 10.1939 -24.2273 -5.27811 -11.8335 -5.27805 1.37408 GPRESSAVG: 3365000 42.9777 10.0908 -11.5879 10.7348 -24.1752 -5.60124 -11.8538 -4.771 1.12142 TIMING: 3365000 CPU: 8863.1, 0.00263787/step Wall: 8863.1, 0.00263787/step, 4.86174 hours remaining, 212.167969 MB of memory in use. ENERGY: 3365000 607.6228 1933.3812 1863.9538 101.6276 -213363.0129 18408.9480 0.0000 0.0000 34523.9322 -155923.5474 298.8763 -190447.4795 -155827.5458 299.1074 77.3483 109.6547 563090.6142 6.7082 6.6413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3365000 PRESSURE: 3366000 -126.833 -54.3307 23.4506 -54.3315 -284.211 173.197 23.4508 173.197 -174.218 GPRESSURE: 3366000 -138.809 -74.5546 73.7294 -64.052 -252.387 140.095 16.0352 135.081 -98.5926 PRESSAVG: 3366000 -3.68028 -4.96387 11.718 -4.96385 -28.8594 6.52369 11.718 6.52363 40.9603 GPRESSAVG: 3366000 -3.96094 -4.11046 11.6233 -5.72491 -28.8255 6.06799 11.6642 6.32831 41.2178 TIMING: 3366000 CPU: 8865.71, 0.00260867/step Wall: 8865.71, 0.00260867/step, 4.8072 hours remaining, 212.167969 MB of memory in use. ENERGY: 3366000 636.1615 1868.8038 1843.3038 113.2968 -212616.5044 17875.6325 0.0000 0.0000 34793.5812 -155485.7248 301.2107 -190279.3060 -155388.6010 299.4083 -195.0872 -163.2626 562664.2858 2.8069 2.8104 PRESSURE: 3367000 -171.896 57.6307 -112.895 57.6317 294.074 18.9879 -112.893 18.9877 220.619 GPRESSURE: 3367000 -121.377 48.5215 -91.5975 101.106 286.41 12.6217 -64.3519 37.0434 276.948 PRESSAVG: 3367000 -31.7187 -0.206211 12.9301 -0.20622 38.2102 5.6973 12.9301 5.69736 -10.7801 GPRESSAVG: 3367000 -31.3026 -0.782774 13.0742 0.450693 37.6955 5.72331 12.5549 5.65401 -10.7291 TIMING: 3367000 CPU: 8868.31, 0.00259875/step Wall: 8868.31, 0.00259875/step, 4.78819 hours remaining, 212.167969 MB of memory in use. ENERGY: 3367000 638.6270 1960.4867 1840.7185 110.8314 -213121.0553 18236.2707 0.0000 0.0000 34816.4544 -155517.6665 301.4087 -190334.1210 -155425.2775 299.9271 114.2657 147.3272 562349.2759 -1.4296 -1.4454 PRESSURE: 3368000 -276.007 140.231 -70.7207 140.231 -606.557 -173.389 -70.7207 -173.389 -210.599 GPRESSURE: 3368000 -215.855 170.253 -19.1768 145.376 -568.061 -218.553 -123.69 -170.167 -213.506 PRESSAVG: 3368000 -28.5293 29.0679 -36.5629 29.0678 3.40311 -7.62499 -36.5629 -7.62502 19.6783 GPRESSAVG: 3368000 -28.7652 28.892 -36.3461 29.2215 3.64661 -7.65237 -36.6538 -7.63437 19.8086 TIMING: 3368000 CPU: 8870.91, 0.00259886/step Wall: 8870.91, 0.00259886/step, 4.78768 hours remaining, 212.167969 MB of memory in use. ENERGY: 3368000 648.6644 1820.5789 1870.8631 109.0888 -212358.3054 17719.0194 0.0000 0.0000 34599.6165 -155590.4744 299.5315 -190190.0909 -155501.0733 299.6182 -364.3879 -332.4738 562679.4148 -1.8160 -1.7700 LDB: ============= START OF LOAD BALANCING ============== 8875.05 LDB: ============== END OF LOAD BALANCING =============== 8875.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8875.05 LDB: ============= START OF LOAD BALANCING ============== 8875.31 LDB: Largest compute 5797 load 0.024180 is 20.1% of average load 0.120191 LDB: Average compute 0.001363 is 1.1% of average load 0.120191 LDB: TIME 8875.32 LOAD: AVG 0.120191 MAX 0.163422 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 8875.32 LOAD: AVG 0.120191 MAX 0.163422 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: TIME 8875.32 LOAD: AVG 0.120191 MAX 0.163422 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8875.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8875.33 PRESSURE: 3369000 -267.829 -30.6806 -64.1272 -30.6814 52.3511 14.2201 -64.1268 14.22 -31.0944 GPRESSURE: 3369000 -252.162 8.50802 -28.4739 -6.01929 71.2919 54.8003 -124.046 -50.114 32.0808 PRESSAVG: 3369000 4.05046 24.052 5.96664 24.052 25.1101 13.8249 5.96664 13.8249 -11.2641 GPRESSAVG: 3369000 3.94004 24.6109 6.20119 23.6083 25.0662 13.6646 6.27731 14.3176 -11.2143 TIMING: 3369000 CPU: 8873.52, 0.00261754/step Wall: 8873.52, 0.00261754/step, 4.82137 hours remaining, 212.605469 MB of memory in use. ENERGY: 3369000 635.8004 1914.2659 1844.1703 114.3368 -212869.8496 18063.8671 0.0000 0.0000 34456.4425 -155840.9666 298.2921 -190297.4091 -155747.5880 298.8203 -82.1906 -49.5964 562705.8774 5.9655 5.9307 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3370000 WRITING COORDINATES TO RESTART FILE AT STEP 3370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3370000 -115.552 -32.3109 27.4526 -32.3115 169.907 -190.571 27.4522 -190.572 -68.333 GPRESSURE: 3370000 -148.979 -53.9577 102.531 -19.431 245.23 -193.481 50.8686 -212.186 -19.3037 PRESSAVG: 3370000 -6.83957 14.8235 17.4048 14.8235 14.2487 -15.967 17.4048 -15.967 -3.39093 GPRESSAVG: 3370000 -6.93862 14.4607 17.1842 15.0178 14.2908 -15.4415 17.8825 -16.4394 -3.55164 TIMING: 3370000 CPU: 8876.24, 0.00271263/step Wall: 8876.24, 0.00271263/step, 4.99576 hours remaining, 212.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370000 643.0966 1941.5541 1840.4363 100.1836 -213116.6992 18117.1026 0.0000 0.0000 35006.3792 -155467.9468 303.0529 -190474.3260 -155369.7793 299.6154 -4.6594 25.6489 562079.0759 1.3394 1.2668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3370000 PRESSURE: 3371000 98.2723 -148.586 -33.5239 -148.585 114.583 -154.224 -33.5246 -154.224 114.396 GPRESSURE: 3371000 159.665 -95.039 93.6643 -97.8475 119.433 -181.758 -96.1306 -140.417 151.612 PRESSAVG: 3371000 -15.4514 4.56874 30.7542 4.5687 10.3444 -5.97326 30.7542 -5.9733 10.207 GPRESSAVG: 3371000 -15.3415 4.74934 31.116 4.42087 10.3847 -6.22876 30.1019 -5.84475 9.96842 TIMING: 3371000 CPU: 8878.84, 0.00260342/step Wall: 8878.84, 0.00260342/step, 4.79392 hours remaining, 212.675781 MB of memory in use. ENERGY: 3371000 621.7098 1900.5741 1830.5405 104.1930 -212810.7517 18353.4997 0.0000 0.0000 34639.2695 -155360.9651 299.8748 -190000.2346 -155268.8517 299.8031 109.0838 143.5699 562772.3319 1.7000 1.6705 PRESSURE: 3372000 -102.135 -48.908 -66.3205 -48.9069 7.43105 -11.1862 -66.3203 -11.1862 0.180766 GPRESSURE: 3372000 -85.0802 -44.0626 64.4272 -61.6362 43.1838 41.0705 -112.853 13.5872 45.6259 PRESSAVG: 3372000 -37.6167 -22.5355 0.358049 -22.5355 -11.8298 2.29616 0.358078 2.29618 32.8257 GPRESSAVG: 3372000 -37.4685 -22.7461 0.673826 -22.4964 -11.8061 2.2009 0.347097 2.21638 32.9603 TIMING: 3372000 CPU: 8881.43, 0.00259132/step Wall: 8881.43, 0.00259132/step, 4.77091 hours remaining, 212.675781 MB of memory in use. ENERGY: 3372000 609.0709 1885.8413 1849.8614 120.3166 -212585.5311 18017.5641 0.0000 0.0000 34541.7976 -155561.0793 299.0310 -190102.8769 -155471.5331 299.6324 -31.5078 1.2432 561461.0921 -5.5403 -5.4381 LDB: ============= START OF LOAD BALANCING ============== 8885.58 LDB: ============== END OF LOAD BALANCING =============== 8885.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8885.58 LDB: ============= START OF LOAD BALANCING ============== 8885.84 LDB: Largest compute 5796 load 0.025334 is 21.1% of average load 0.120278 LDB: Average compute 0.001365 is 1.1% of average load 0.120278 LDB: TIME 8885.84 LOAD: AVG 0.120278 MAX 0.165407 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 8885.84 LOAD: AVG 0.120278 MAX 0.165407 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 8885.84 LOAD: AVG 0.120278 MAX 0.165407 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 8885.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8885.85 PRESSURE: 3373000 56.8789 223.994 -4.34486 223.993 74.0944 -156.003 -4.34539 -156.002 194.744 GPRESSURE: 3373000 67.7166 124.733 62.9046 246.63 97.0062 -149.697 0.974006 -89.109 264.485 PRESSAVG: 3373000 -9.4765 -26.3754 12.4074 -26.3754 32.3272 8.473 12.4074 8.473 -16.2088 GPRESSAVG: 3373000 -9.61896 -26.3716 12.0266 -26.3448 32.351 8.50757 12.4545 7.95998 -16.0691 TIMING: 3373000 CPU: 8884.04, 0.00260589/step Wall: 8884.04, 0.00260589/step, 4.797 hours remaining, 210.816406 MB of memory in use. ENERGY: 3373000 608.1019 1884.0787 1845.6655 111.1323 -213015.5514 18235.1320 0.0000 0.0000 34585.2897 -155746.1513 299.4075 -190331.4411 -155646.6298 299.3771 108.5723 143.0692 559865.4245 2.2140 2.2210 PRESSURE: 3374000 -27.4808 -27.9899 -9.06734 -27.9895 -25.4686 139.406 -9.06724 139.405 -94.7361 GPRESSURE: 3374000 -8.56104 8.30482 -31.3467 -61.9485 38.0703 151.375 -3.06719 114.703 -69.4709 PRESSAVG: 3374000 24.2506 -29.4097 -7.81402 -29.4097 -10.1866 5.85373 -7.81401 5.85373 -13.7001 GPRESSAVG: 3374000 24.3483 -29.4882 -7.94425 -29.2245 -10.1554 5.77704 -7.97594 6.68649 -13.553 TIMING: 3374000 CPU: 8886.63, 0.00259725/step Wall: 8886.63, 0.00259725/step, 4.78037 hours remaining, 210.816406 MB of memory in use. ENERGY: 3374000 673.7201 1814.9804 1855.5262 99.4541 -213224.1276 18247.8633 0.0000 0.0000 34481.5197 -156051.0638 298.5092 -190532.5835 -155961.2597 299.0549 -49.2285 -13.3206 562271.0324 0.1213 0.2133 PRESSURE: 3375000 11.9442 146.175 -36.6598 146.174 -207.304 -151.45 -36.66 -151.451 -143.061 GPRESSURE: 3375000 59.1901 142.054 -19.1827 131.692 -156.914 -208.743 12.0909 -134.131 -144.558 PRESSAVG: 3375000 38.9902 -0.970043 -18.8161 -0.970045 -47.9521 -31.8313 -18.8161 -31.8313 10.823 GPRESSAVG: 3375000 39.2065 -1.28479 -18.7229 -0.610095 -47.8579 -31.5038 -18.8102 -32.3002 10.6754 TIMING: 3375000 CPU: 8889.23, 0.00259624/step Wall: 8889.23, 0.00259624/step, 4.7778 hours remaining, 210.816406 MB of memory in use. ENERGY: 3375000 643.5757 1866.5709 1836.3641 100.4672 -212654.9548 17876.3861 0.0000 0.0000 34288.3531 -156043.2378 296.8369 -190331.5909 -155951.5475 298.3013 -112.8069 -80.7604 560169.0704 0.6204 0.6746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3375000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3375000 WRITING COORDINATES TO RESTART FILE AT STEP 3375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3376000 -76.3544 -39.9975 -31.8042 -39.9956 -135.365 -217.669 -31.8035 -217.67 -181.305 GPRESSURE: 3376000 -39.092 11.0131 -2.15943 -124.247 -102.789 -240.983 -29.7741 -233.882 -139.192 PRESSAVG: 3376000 23.931 7.2564 -5.05195 7.25641 9.7802 -17.9747 -5.05197 -17.9747 -25.4151 GPRESSAVG: 3376000 23.7894 7.58954 -5.38971 7.05687 9.83257 -18.3262 -4.77171 -17.6778 -25.306 TIMING: 3376000 CPU: 8892.88, 0.00365096/step Wall: 8892.88, 0.00365096/step, 6.71777 hours remaining, 210.816406 MB of memory in use. ENERGY: 3376000 631.6497 1951.4340 1852.1971 102.8300 -213200.1254 18124.7585 0.0000 0.0000 34450.3141 -156086.9419 298.2390 -190537.2561 -155994.9640 297.8915 -131.0082 -93.6908 564701.2325 2.7654 2.7720 LDB: ============= START OF LOAD BALANCING ============== 8897.03 LDB: ============== END OF LOAD BALANCING =============== 8897.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8897.03 LDB: ============= START OF LOAD BALANCING ============== 8897.29 LDB: Largest compute 5797 load 0.024477 is 20.4% of average load 0.120243 LDB: Average compute 0.001361 is 1.1% of average load 0.120243 LDB: TIME 8897.29 LOAD: AVG 0.120243 MAX 0.166096 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 8897.29 LOAD: AVG 0.120243 MAX 0.166096 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 8897.29 LOAD: AVG 0.120243 MAX 0.166096 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8897.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8897.3 PRESSURE: 3377000 168.754 137.054 86.2756 137.055 -31.4177 52.2785 86.2758 52.2794 -76.466 GPRESSURE: 3377000 169.469 176.502 101.289 76.7114 -25.0237 78.2146 55.828 67.7816 26.7493 PRESSAVG: 3377000 29.9751 13.2329 16.6207 13.2329 -58.9968 -7.79377 16.6207 -7.79375 22.0387 GPRESSAVG: 3377000 30.1081 13.0942 17.2033 13.5013 -59.1896 -7.30834 16.3552 -8.30924 22.1812 TIMING: 3377000 CPU: 8895.5, 0.00261832/step Wall: 8895.5, 0.00261832/step, 4.81698 hours remaining, 210.558594 MB of memory in use. ENERGY: 3377000 614.5282 1937.9128 1865.6352 131.6807 -213002.5954 18299.3700 0.0000 0.0000 34380.6046 -155772.8639 297.6355 -190153.4685 -155684.5173 298.4389 20.2901 57.0648 561981.8288 -2.3277 -2.3001 PRESSURE: 3378000 -110.855 -40.0649 -59.7453 -40.0655 -49.3003 -69.4749 -59.7461 -69.4748 38.1206 GPRESSURE: 3378000 -104.245 -36.3892 -17.2765 -57.7895 6.74626 -48.6245 -89.6512 -69.4359 78.939 PRESSAVG: 3378000 9.8775 39.6469 14.3973 39.6469 -33.7649 -57.5018 14.3973 -57.5018 36.5556 GPRESSAVG: 3378000 9.78429 39.617 13.7853 38.893 -33.384 -57.8177 14.4608 -56.8714 36.2141 TIMING: 3378000 CPU: 8898.1, 0.00260167/step Wall: 8898.1, 0.00260167/step, 4.78563 hours remaining, 210.761719 MB of memory in use. ENERGY: 3378000 647.0740 1915.1156 1861.6103 115.5952 -212929.1058 18160.5168 0.0000 0.0000 34573.0227 -155656.1712 299.3013 -190229.1939 -155561.5823 299.4257 -40.6783 -6.1866 562305.2567 4.2227 4.2048 PRESSURE: 3379000 68.1188 35.4799 -18.2441 35.4789 -117.416 22.3259 -18.2452 22.325 -63.6794 GPRESSURE: 3379000 135.006 50.9711 -92.2407 24.6829 -101.092 15.6051 75.712 25.8447 -40.0369 PRESSAVG: 3379000 6.8637 -0.524096 -24.4315 -0.524087 -25.4354 -5.13578 -24.4315 -5.13583 26.8903 GPRESSAVG: 3379000 6.9212 0.0266683 -24.4615 -0.547326 -25.5787 -4.92472 -24.535 -5.34851 27.2405 TIMING: 3379000 CPU: 8900.7, 0.00260263/step Wall: 8900.7, 0.00260263/step, 4.78667 hours remaining, 210.761719 MB of memory in use. ENERGY: 3379000 656.2179 1928.2747 1863.4863 112.6126 -212944.7115 18271.6992 0.0000 0.0000 34805.8714 -155306.5494 301.3171 -190112.4208 -155210.9586 300.3693 -37.6588 -2.0410 563833.6910 2.7729 2.8610 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3380000 WRITING COORDINATES TO RESTART FILE AT STEP 3380000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3380000 -190.611 -169.482 53.4555 -169.483 -189.963 20.5352 53.4557 20.534 -316.184 GPRESSURE: 3380000 -166.459 -186.276 34.3762 -174.189 -116.412 -52.2674 -4.0882 -1.70096 -304.829 PRESSAVG: 3380000 22.4739 -6.39265 23.685 -6.39272 20.175 20.2445 23.685 20.2445 -30.8736 GPRESSAVG: 3380000 22.5493 -6.79669 23.8512 -6.03929 20.5958 20.0935 23.9272 20.0598 -31.214 TIMING: 3380000 CPU: 8903.38, 0.00267255/step Wall: 8903.38, 0.00267255/step, 4.91452 hours remaining, 210.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380000 663.6600 1887.0742 1842.1656 112.5621 -212455.8897 17832.0647 0.0000 0.0000 34752.0193 -155366.3439 300.8509 -190118.3632 -155272.9439 300.5391 -232.2530 -195.9001 562150.6275 3.9251 3.9770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3380000 WRITING VELOCITIES TO RESTART FILE AT STEP 3380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8907.53 LDB: ============== END OF LOAD BALANCING =============== 8907.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8907.53 LDB: ============= START OF LOAD BALANCING ============== 8907.79 LDB: Largest compute 5796 load 0.023982 is 19.9% of average load 0.120264 LDB: Average compute 0.001353 is 1.1% of average load 0.120264 LDB: TIME 8907.79 LOAD: AVG 0.120264 MAX 0.165665 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211 MB LDB: TIME 8907.79 LOAD: AVG 0.120264 MAX 0.165665 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: TIME 8907.79 LOAD: AVG 0.120264 MAX 0.165665 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8907.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8907.8 PRESSURE: 3381000 -40.0128 16.7112 -36.1009 16.7106 40.9404 33.5668 -36.1014 33.5668 -42.9972 GPRESSURE: 3381000 1.73413 7.31988 -36.9189 118.112 65.8235 14.1103 27.3584 119.554 -18.5403 PRESSAVG: 3381000 -4.88213 -2.93775 14.7512 -2.9378 -2.20718 13.9624 14.7511 13.9623 7.11739 GPRESSAVG: 3381000 -4.90062 -2.99221 14.2742 -2.6013 -2.25037 14.4324 14.7907 13.8613 7.4307 TIMING: 3381000 CPU: 8906.01, 0.00262884/step Wall: 8906.01, 0.00262884/step, 4.83342 hours remaining, 210.488281 MB of memory in use. ENERGY: 3381000 635.5468 1840.6864 1856.2872 116.2412 -213113.8426 18355.0027 0.0000 0.0000 34668.3370 -155641.7414 300.1265 -190310.0784 -155546.1899 299.7698 -14.0232 16.3391 563482.6974 0.0094 0.0932 PRESSURE: 3382000 81.676 -38.2364 45.0809 -38.2368 -158.165 26.8641 45.0808 26.8628 34.3832 GPRESSURE: 3382000 113.617 -3.91741 55.3366 26.768 -66.1435 -19.0955 -25.6282 94.1459 12.0294 PRESSAVG: 3382000 -18.0717 -9.48882 -14.4207 -9.48882 60.4845 -11.506 -14.4206 -11.506 -36.4855 GPRESSAVG: 3382000 -18.1263 -9.16402 -13.8579 -9.85071 60.6706 -11.7414 -14.2284 -11.6177 -36.3448 TIMING: 3382000 CPU: 8908.61, 0.00260448/step Wall: 8908.61, 0.00260448/step, 4.7879 hours remaining, 210.488281 MB of memory in use. ENERGY: 3382000 683.5537 1870.8426 1848.3509 108.8118 -213295.1215 18308.9689 0.0000 0.0000 34637.9472 -155836.6464 299.8634 -190474.5936 -155739.1872 298.7038 -14.0352 19.8345 562162.9790 1.9758 2.0665 PRESSURE: 3383000 -54.074 -64.4861 112.244 -64.4883 22.4374 54.1975 112.243 54.1989 50.5839 GPRESSURE: 3383000 -18.7062 -37.2907 167.662 -94.7252 31.089 68.2386 89.3602 34.6555 117.28 PRESSAVG: 3383000 -6.08819 8.20257 11.0065 8.20255 10.2743 32.4021 11.0066 32.4021 2.68129 GPRESSAVG: 3383000 -5.89816 7.84827 10.6414 8.18805 10.307 32.3525 10.8297 32.3478 2.50316 TIMING: 3383000 CPU: 8911.22, 0.00260722/step Wall: 8911.22, 0.00260722/step, 4.79221 hours remaining, 210.488281 MB of memory in use. ENERGY: 3383000 595.6813 1865.0923 1836.1554 104.7308 -213075.7092 18078.8298 0.0000 0.0000 34371.2820 -156223.9376 297.5548 -190595.2196 -156126.6161 298.3339 6.3157 43.2209 561148.6176 2.2891 2.3040 PRESSURE: 3384000 46.3067 -138.654 -15.6104 -138.653 -46.3096 -12.8184 -15.6112 -12.8177 9.79195 GPRESSURE: 3384000 65.0929 -112.556 71.013 -156.882 41.9953 17.7094 -64.1806 2.45207 4.03747 PRESSAVG: 3384000 -20.9619 -12.0171 -4.35443 -12.0171 21.2911 4.17307 -4.35443 4.17311 3.23042 GPRESSAVG: 3384000 -20.9415 -11.975 -3.99704 -12.2237 21.2659 4.21013 -3.83341 4.02224 3.45042 TIMING: 3384000 CPU: 8913.82, 0.0026032/step Wall: 8913.82, 0.0026032/step, 4.78411 hours remaining, 210.488281 MB of memory in use. ENERGY: 3384000 650.3590 1873.1114 1815.0976 111.5960 -212947.8752 18176.5320 0.0000 0.0000 34521.0022 -155800.1770 298.8510 -190321.1792 -155706.8461 298.7728 3.2630 37.0419 561194.0928 1.1866 1.2583 LDB: ============= START OF LOAD BALANCING ============== 8917.97 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8917.97 LDB: =============== DONE WITH MIGRATION ================ 8917.97 LDB: ============= START OF LOAD BALANCING ============== 8918.23 LDB: Largest compute 5796 load 0.023829 is 19.8% of average load 0.120332 LDB: Average compute 0.001351 is 1.1% of average load 0.120332 LDB: TIME 8918.24 LOAD: AVG 0.120332 MAX 0.167704 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 8918.24 LOAD: AVG 0.120332 MAX 0.167704 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 8918.24 LOAD: AVG 0.120332 MAX 0.167704 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8918.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8918.24 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3385000 WRITING COORDINATES TO RESTART FILE AT STEP 3385000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3385000 -196.637 -76.8223 -15.158 -76.8218 -147.421 -31.2027 -15.1576 -31.2012 113.417 GPRESSURE: 3385000 -165.793 -160.923 -39.4702 -20.1288 -99.8009 81.351 8.40566 -168.726 135.357 PRESSAVG: 3385000 -18.4087 -45.8137 1.71773 -45.8136 13.0686 -32.1932 1.7177 -32.1932 -2.34577 GPRESSAVG: 3385000 -18.4413 -45.6419 1.57932 -45.8474 12.9074 -32.2002 1.16222 -32.1863 -2.10891 TIMING: 3385000 CPU: 8916.48, 0.00266031/step Wall: 8916.48, 0.00266031/step, 4.88832 hours remaining, 209.535156 MB of memory in use. ENERGY: 3385000 633.5649 1857.0906 1837.5408 106.4821 -212671.2582 18043.2985 0.0000 0.0000 34626.7677 -155566.5137 299.7666 -190193.2814 -155471.9665 299.7392 -76.8803 -43.4123 561252.5209 -2.5620 -2.5476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3385000 WRITING VELOCITIES TO RESTART FILE AT STEP 3385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3386000 -105.951 79.3195 128.545 79.3203 -28.589 103.776 128.544 103.775 15.9648 GPRESSURE: 3386000 -67.45 155.721 28.7715 -11.7731 20.5752 122.118 173.391 95.4356 34.7372 PRESSAVG: 3386000 0.229669 -1.93017 18.484 -1.93016 8.68335 -10.7115 18.484 -10.7116 4.90329 GPRESSAVG: 3386000 0.406433 -1.90667 18.6922 -1.64499 8.56734 -10.4323 18.4815 -11.0312 4.83082 TIMING: 3386000 CPU: 8919.09, 0.00261151/step Wall: 8919.09, 0.00261151/step, 4.79793 hours remaining, 209.535156 MB of memory in use. ENERGY: 3386000 644.1363 1909.5562 1850.1062 112.3391 -212788.6483 18151.1821 0.0000 0.0000 34564.2389 -155557.0896 299.2253 -190121.3284 -155461.0952 300.0500 -39.5251 -4.0459 562550.4215 4.6054 4.6015 PRESSURE: 3387000 -198.3 93.7527 -177.602 93.7521 57.375 66.9444 -177.601 66.9458 -279.693 GPRESSURE: 3387000 -146.427 62.4873 -151.04 67.48 95.3549 47.553 -155.396 69.9668 -255.374 PRESSAVG: 3387000 -22.2444 -2.3419 7.42951 -2.34187 15.4664 16.1916 7.42953 16.1916 19.1135 GPRESSAVG: 3387000 -22.1467 -2.62758 7.89999 -2.05169 15.3047 16.0564 7.49524 16.3752 19.2001 TIMING: 3387000 CPU: 8921.69, 0.00259862/step Wall: 8921.69, 0.00259862/step, 4.77353 hours remaining, 209.535156 MB of memory in use. ENERGY: 3387000 637.0137 1878.6581 1848.1373 101.4688 -212562.1279 17965.8612 0.0000 0.0000 34523.0906 -155607.8982 298.8690 -190130.9888 -155506.5012 299.7073 -140.2063 -102.1488 562582.5138 4.1118 4.1194 PRESSURE: 3388000 26.8133 -106.036 -79.5759 -106.036 350.837 -40.3822 -79.5758 -40.3823 -134.364 GPRESSURE: 3388000 47.9103 -15.3552 -90.0371 -114.65 350.483 -86.1687 -115.027 -7.47668 -45.9945 PRESSAVG: 3388000 43.0797 -19.4134 -24.863 -19.4134 4.75849 -2.79757 -24.8631 -2.79759 -55.5964 GPRESSAVG: 3388000 42.8221 -18.9024 -25.2092 -19.8777 4.98865 -2.87451 -24.8468 -2.67182 -55.7353 TIMING: 3388000 CPU: 8924.29, 0.00259929/step Wall: 8924.29, 0.00259929/step, 4.77403 hours remaining, 209.535156 MB of memory in use. ENERGY: 3388000 647.6191 1894.5029 1850.0604 108.5965 -212481.6923 18089.8279 0.0000 0.0000 34607.5181 -155283.5674 299.5999 -189891.0856 -155190.9743 299.4512 81.0955 117.4663 562048.4995 -2.5861 -2.6415 LDB: ============= START OF LOAD BALANCING ============== 8928.43 LDB: ============== END OF LOAD BALANCING =============== 8928.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8928.43 LDB: ============= START OF LOAD BALANCING ============== 8928.69 LDB: Largest compute 5797 load 0.025273 is 21.0% of average load 0.120346 LDB: Average compute 0.001355 is 1.1% of average load 0.120346 LDB: TIME 8928.7 LOAD: AVG 0.120346 MAX 0.165244 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.844 MB LDB: TIME 8928.7 LOAD: AVG 0.120346 MAX 0.165244 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: TIME 8928.7 LOAD: AVG 0.120346 MAX 0.165244 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8928.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8928.7 PRESSURE: 3389000 -309.465 -73.681 -9.33661 -73.6808 54.2797 -22.6147 -9.33676 -22.6133 88.1061 GPRESSURE: 3389000 -278.72 -160.466 -17.3201 -71.9063 29.5035 -54.5748 12.5374 6.70838 172.346 PRESSAVG: 3389000 7.1193 -3.72486 9.41906 -3.72486 -5.20962 -6.82049 9.41906 -6.82047 0.535259 GPRESSAVG: 3389000 6.99773 -3.97337 9.45752 -3.20043 -5.26039 -7.26028 9.54105 -6.50739 0.641178 TIMING: 3389000 CPU: 8926.9, 0.0026088/step Wall: 8926.9, 0.0026088/step, 4.79078 hours remaining, 212.550781 MB of memory in use. ENERGY: 3389000 625.8529 1923.7499 1876.9637 89.0354 -212812.6456 18064.2842 0.0000 0.0000 34724.9220 -155507.8375 300.6163 -190232.7595 -155409.4324 300.4268 -55.6931 -25.6235 562053.0430 0.8150 0.7928 PRESSURE: 3390000 171.458 -97.2256 103.331 -97.2249 181.99 131.566 103.331 131.566 101.023 GPRESSURE: 3390000 240.966 -144.266 188.09 -41.6533 188.716 123.883 -12.7663 95.5042 135.512 PRESSAVG: 3390000 4.10162 5.25087 20.6725 5.25089 31.584 -15.3484 20.6725 -15.3485 -38.8298 GPRESSAVG: 3390000 4.24253 5.61935 20.4579 5.10717 31.7536 -15.0284 20.4904 -15.9677 -39.1466 TIMING: 3390000 CPU: 8929.5, 0.00260182/step Wall: 8929.5, 0.00260182/step, 4.77724 hours remaining, 212.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390000 658.1761 1871.0526 1858.7396 110.8844 -212764.3608 18368.9658 0.0000 0.0000 34680.0898 -155216.4525 300.2282 -189896.5423 -155117.8035 300.1360 151.4907 188.3979 562543.9450 -1.0481 -1.0502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3390000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3390000 WRITING COORDINATES TO RESTART FILE AT STEP 3390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3391000 -44.4587 143.867 23.1937 143.868 407.492 -51.7704 23.193 -51.7697 307.54 GPRESSURE: 3391000 53.8171 82.9702 36.0593 170.341 383.749 -37.7636 -2.8112 -44.6078 332.517 PRESSAVG: 3391000 -45.7522 17.9023 -12.4956 17.9023 12.6588 3.41247 -12.4956 3.4125 51.3496 GPRESSAVG: 3391000 -45.8705 17.8032 -12.5641 17.8461 12.4387 3.70828 -12.6152 3.27634 51.7034 TIMING: 3391000 CPU: 8932.14, 0.00263609/step Wall: 8932.14, 0.00263609/step, 4.83942 hours remaining, 213.011719 MB of memory in use. ENERGY: 3391000 672.3882 1889.4919 1797.0092 102.3742 -213388.4279 18514.5960 0.0000 0.0000 34893.0833 -155519.4853 302.0721 -190412.5686 -155428.0058 300.1216 223.5245 256.6943 560187.5083 6.0854 6.0905 PRESSURE: 3392000 70.5939 -32.7924 -169.578 -32.7919 113.519 -113.426 -169.578 -113.426 154.427 GPRESSURE: 3392000 102.095 88.4252 -119.251 -134.084 152.333 -83.2265 -228.536 -90.1482 194.876 PRESSAVG: 3392000 -7.97182 4.89256 -7.14261 4.89253 -13.0447 -5.21445 -7.14261 -5.21449 20.2646 GPRESSAVG: 3392000 -7.91038 4.9858 -7.31694 4.93394 -12.9922 -5.46932 -7.08314 -4.9348 20.1765 TIMING: 3392000 CPU: 8934.72, 0.00258718/step Wall: 8934.72, 0.00258718/step, 4.74891 hours remaining, 213.011719 MB of memory in use. ENERGY: 3392000 614.7711 1931.3084 1848.3195 96.8138 -212927.4853 18165.8818 0.0000 0.0000 34560.7586 -155709.6320 299.1951 -190270.3906 -155610.6088 299.2370 112.8467 149.7679 559507.9767 -0.2506 -0.2420 LDB: ============= START OF LOAD BALANCING ============== 8938.87 LDB: ============== END OF LOAD BALANCING =============== 8938.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8938.87 LDB: ============= START OF LOAD BALANCING ============== 8939.13 LDB: Largest compute 5797 load 0.023966 is 19.9% of average load 0.120303 LDB: Average compute 0.001357 is 1.1% of average load 0.120303 LDB: TIME 8939.13 LOAD: AVG 0.120303 MAX 0.164089 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 8939.13 LOAD: AVG 0.120303 MAX 0.164089 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.855 MB LDB: TIME 8939.13 LOAD: AVG 0.120303 MAX 0.164089 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8939.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8939.14 PRESSURE: 3393000 374.46 106.824 -11.5994 106.824 -79.1379 6.20085 -11.5976 6.20078 30.9298 GPRESSURE: 3393000 433.476 70.4374 -62.4829 122.12 -91.6806 -24.5367 6.74341 7.58246 76.6253 PRESSAVG: 3393000 21.7916 -42.6859 -27.773 -42.6858 2.07397 -16.1521 -27.773 -16.1521 -22.2288 GPRESSAVG: 3393000 21.7844 -42.6357 -27.7202 -42.6603 1.88277 -16.0208 -27.9025 -16.164 -22.0425 TIMING: 3393000 CPU: 8937.33, 0.00260313/step Wall: 8937.33, 0.00260313/step, 4.77747 hours remaining, 212.296875 MB of memory in use. ENERGY: 3393000 659.8320 1873.1103 1817.3875 110.8370 -213197.3018 18422.6895 0.0000 0.0000 34481.7360 -155831.7097 298.5110 -190313.4456 -155724.1188 299.0440 108.7506 139.4735 561370.9758 0.5456 0.5416 PRESSURE: 3394000 152.997 -199.467 -7.15975 -199.466 141.164 -75.3931 -7.15953 -75.3943 -11.1252 GPRESSURE: 3394000 213.802 -165.219 47.5057 -141.219 178.432 -34.0855 17.6013 -117.844 -3.57303 PRESSAVG: 3394000 17.2214 -14.73 -4.81999 -14.73 8.22737 32.1352 -4.82002 32.1352 -30.4065 GPRESSAVG: 3394000 17.4847 -14.5938 -5.00053 -14.7484 8.20165 31.8131 -4.47297 32.7151 -30.7205 TIMING: 3394000 CPU: 8939.92, 0.00259488/step Wall: 8939.92, 0.00259488/step, 4.76161 hours remaining, 212.296875 MB of memory in use. ENERGY: 3394000 666.1765 1873.9188 1826.0995 109.0248 -213099.4236 18444.9326 0.0000 0.0000 34292.1966 -155887.0748 296.8702 -190179.2715 -155799.2981 298.8458 94.3455 129.5536 562022.3478 -1.6526 -1.6781 PRESSURE: 3395000 -100.105 -117.044 -15.5832 -117.045 40.7913 -289.391 -15.5825 -289.39 -41.6621 GPRESSURE: 3395000 -54.3956 -151.258 39.993 -59.2737 38.1589 -242.927 -96.9121 -285.947 16.3438 PRESSAVG: 3395000 3.36063 18.486 -49.5732 18.486 19.055 -11.7903 -49.5732 -11.7903 -8.66601 GPRESSAVG: 3395000 3.30903 18.5327 -49.6402 18.3785 18.9087 -11.4171 -49.7716 -11.8555 -8.43481 TIMING: 3395000 CPU: 8942.52, 0.00259916/step Wall: 8942.52, 0.00259916/step, 4.76874 hours remaining, 212.296875 MB of memory in use. ENERGY: 3395000 647.6469 1859.2275 1819.4863 91.7728 -212741.2131 18149.6916 0.0000 0.0000 34574.5251 -155598.8629 299.3143 -190173.3880 -155501.9216 299.7928 -33.6585 0.0357 562354.7120 4.5832 4.5943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3395000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3395000 WRITING COORDINATES TO RESTART FILE AT STEP 3395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3396000 84.7599 -11.1442 -60.1516 -11.1463 108.127 -189.701 -60.1535 -189.702 206.796 GPRESSURE: 3396000 231.21 -41.2559 -12.749 -46.4903 100.497 -128.718 49.6982 -157.152 164.851 PRESSAVG: 3396000 4.71826 -2.89914 -42.4331 -2.89915 -20.2828 2.88602 -42.4331 2.88604 2.2065 GPRESSAVG: 3396000 4.3778 -3.37406 -42.0793 -3.08067 -19.7683 2.9756 -42.7269 2.60143 1.84631 TIMING: 3396000 CPU: 8945.14, 0.00261584/step Wall: 8945.14, 0.00261584/step, 4.79861 hours remaining, 212.296875 MB of memory in use. ENERGY: 3396000 604.1192 1882.4453 1847.6596 102.9301 -212989.2346 18328.5968 0.0000 0.0000 34644.9181 -155578.5655 299.9237 -190223.4836 -155487.3074 299.5265 133.2277 165.5189 561768.4301 -4.4527 -4.5147 LDB: ============= START OF LOAD BALANCING ============== 8949.28 LDB: ============== END OF LOAD BALANCING =============== 8949.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8949.28 LDB: ============= START OF LOAD BALANCING ============== 8949.55 LDB: Largest compute 5797 load 0.023420 is 19.5% of average load 0.120372 LDB: Average compute 0.001356 is 1.1% of average load 0.120372 LDB: TIME 8949.55 LOAD: AVG 0.120372 MAX 0.166943 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 8949.55 LOAD: AVG 0.120372 MAX 0.166943 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 8949.55 LOAD: AVG 0.120372 MAX 0.166943 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8949.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8949.56 PRESSURE: 3397000 33.4305 -101.667 -3.82032 -101.666 -155.24 46.9331 -3.82003 46.9334 -63.736 GPRESSURE: 3397000 14.5408 -6.94961 21.1113 -112.152 -88.7155 77.3592 -4.88798 -8.86604 -13.9113 PRESSAVG: 3397000 -11.0893 5.84709 -5.66985 5.84707 30.3813 1.22264 -5.6698 1.2227 5.50303 GPRESSAVG: 3397000 -11.1658 5.96852 -6.20549 5.35396 30.6431 1.42429 -5.52947 0.986746 5.38112 TIMING: 3397000 CPU: 8947.76, 0.00261786/step Wall: 8947.76, 0.00261786/step, 4.80159 hours remaining, 210.757812 MB of memory in use. ENERGY: 3397000 653.1462 1970.8724 1815.2513 115.3840 -212648.2851 17965.5302 0.0000 0.0000 34541.7022 -155586.3989 299.0302 -190128.1011 -155496.4679 299.7906 -61.8486 -29.3620 562175.8668 8.2650 8.2861 PRESSURE: 3398000 -24.3704 -86.5272 -75.1147 -86.5271 177.824 -116.589 -75.1156 -116.589 -197.272 GPRESSURE: 3398000 -0.984939 -89.7354 -109.667 22.0904 208.148 -57.271 -61.2495 -211.096 -165.443 PRESSAVG: 3398000 -9.52143 -16.1613 -14.8732 -16.1613 -9.42249 -22.7751 -14.8732 -22.7751 19.4958 GPRESSAVG: 3398000 -9.78935 -16.4233 -14.3621 -15.4455 -9.73541 -22.7294 -14.3715 -22.7243 20.2395 TIMING: 3398000 CPU: 8950.36, 0.00260438/step Wall: 8950.36, 0.00260438/step, 4.77615 hours remaining, 210.757812 MB of memory in use. ENERGY: 3398000 621.2153 1964.3078 1828.3236 112.1801 -212832.8396 18157.8184 0.0000 0.0000 34447.3031 -155701.6913 298.2129 -190148.9944 -155610.9169 299.6896 -14.6059 13.9069 561546.1131 0.1840 0.2383 PRESSURE: 3399000 -152.749 60.6815 -100.559 60.6818 247.349 36.4406 -100.559 36.4403 138.879 GPRESSURE: 3399000 -92.7429 132.132 -59.4647 45.6872 312.491 92.2815 -120.244 72.1962 119.976 PRESSAVG: 3399000 -11.095 -4.09628 0.370504 -4.09627 -5.11038 -37.2112 0.370513 -37.2112 12.4093 GPRESSAVG: 3399000 -10.9179 -3.88261 0.599339 -4.45925 -4.99189 -37.3033 -0.451166 -36.852 12.0601 TIMING: 3399000 CPU: 8952.96, 0.00260406/step Wall: 8952.96, 0.00260406/step, 4.77483 hours remaining, 210.757812 MB of memory in use. ENERGY: 3399000 653.9547 1943.8289 1825.3065 104.8522 -213129.0106 18392.0904 0.0000 0.0000 34508.1030 -155700.8749 298.7393 -190208.9778 -155604.1987 299.8480 77.8266 113.2414 562203.4695 -1.2654 -1.2832 PRESSURE: 3400000 72.3407 21.6011 16.3564 21.5998 -199.554 132.535 16.3568 132.536 40.9122 GPRESSURE: 3400000 126.285 167.334 29.7063 -112.382 -184.195 152.368 107.278 150.537 57.0182 PRESSAVG: 3400000 15.402 5.83124 11.5951 5.83124 -16.5015 2.5174 11.595 2.51735 -9.58181 GPRESSAVG: 3400000 15.4666 5.92722 11.7148 5.96659 -16.8633 2.29988 12.0618 2.56165 -9.2798 TIMING: 3400000 CPU: 8955.57, 0.00260705/step Wall: 8955.57, 0.00260705/step, 4.7796 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400000 609.3913 1934.8288 1807.8642 100.5758 -213247.1975 18332.2055 0.0000 0.0000 34466.1439 -155996.1880 298.3761 -190462.3319 -155894.1482 298.7850 -28.7672 -0.2974 563100.2856 -3.5604 -3.5588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3400000 WRITING COORDINATES TO RESTART FILE AT STEP 3400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8959.79 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8959.79 LDB: =============== DONE WITH MIGRATION ================ 8959.79 LDB: ============= START OF LOAD BALANCING ============== 8960.06 LDB: Largest compute 5797 load 0.023667 is 19.7% of average load 0.120309 LDB: Average compute 0.001357 is 1.1% of average load 0.120309 LDB: TIME 8960.06 LOAD: AVG 0.120309 MAX 0.168075 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 8960.06 LOAD: AVG 0.120309 MAX 0.168075 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 8960.06 LOAD: AVG 0.120309 MAX 0.168075 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8960.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8960.07 PRESSURE: 3401000 -276.202 52.1083 -4.51111 52.1071 -269.093 110.794 -4.51162 110.792 173.443 GPRESSURE: 3401000 -253.142 18.4315 43.2254 62.9023 -218.033 50.2778 -48.1093 122.928 196.163 PRESSAVG: 3401000 -7.36548 -1.43255 -18.6383 -1.43255 -12.9747 6.11673 -18.6383 6.11672 24.3357 GPRESSAVG: 3401000 -7.33261 -1.89084 -18.8079 -1.62116 -13.009 5.92623 -18.4093 5.87976 24.2344 TIMING: 3401000 CPU: 8958.27, 0.00269979/step Wall: 8958.27, 0.00269979/step, 4.94886 hours remaining, 210.757812 MB of memory in use. ENERGY: 3401000 638.5511 1877.9177 1826.6108 117.9788 -212778.8345 17912.9714 0.0000 0.0000 34270.3928 -156134.4118 296.6814 -190404.8046 -156044.5266 298.3752 -123.9504 -91.6706 562616.2192 1.3319 1.2976 PRESSURE: 3402000 -87.9747 15.7879 -123.691 15.7876 -273.512 76.0032 -123.691 76.0036 -82.6961 GPRESSURE: 3402000 -28.2834 -34.291 -84.9921 45.0806 -252.596 141.019 -161.221 35.0353 -58.0013 PRESSAVG: 3402000 2.27335 -12.2205 -37.8467 -12.2205 -14.3803 -1.68615 -37.8468 -1.68615 -4.62942 GPRESSAVG: 3402000 2.56596 -12.0657 -38.2684 -12.1799 -14.2188 -1.04023 -37.9049 -1.4634 -4.84382 TIMING: 3402000 CPU: 8960.87, 0.00260034/step Wall: 8960.87, 0.00260034/step, 4.76585 hours remaining, 210.757812 MB of memory in use. ENERGY: 3402000 678.2319 1926.3440 1844.5838 111.1340 -212672.6417 17944.9600 0.0000 0.0000 34373.4605 -155793.9276 297.5737 -190167.3880 -155705.3205 298.5719 -148.0611 -112.9601 562460.6325 -5.5788 -5.4989 PRESSURE: 3403000 -83.9252 -13.3492 -24.231 -13.3484 -123.173 -19.9292 -24.2313 -19.9271 -35.8634 GPRESSURE: 3403000 -45.3073 32.6426 -54.1616 -22.3738 -138.859 44.1616 -30.2616 -141.909 39.2374 PRESSAVG: 3403000 -2.58933 -4.33816 -22.2044 -4.33818 -15.2686 9.17888 -22.2044 9.17885 16.5354 GPRESSAVG: 3403000 -2.50162 -4.49269 -21.5771 -4.02817 -15.1549 8.88295 -22.5076 8.75452 16.132 TIMING: 3403000 CPU: 8963.48, 0.00260952/step Wall: 8963.48, 0.00260952/step, 4.78195 hours remaining, 210.757812 MB of memory in use. ENERGY: 3403000 634.0777 1865.1373 1849.2998 111.2873 -213076.7594 18057.5122 0.0000 0.0000 34457.2569 -156102.1882 298.2991 -190559.4451 -156009.9894 298.7173 -80.9873 -48.3095 561751.7376 -0.4409 -0.5082 PRESSURE: 3404000 3.07161 -8.92602 190.956 -8.92528 -105.912 124.753 190.956 124.753 12.6441 GPRESSURE: 3404000 49.0799 -59.8525 126.385 9.14863 -77.476 168.256 249.258 -3.17906 34.7685 PRESSAVG: 3404000 24.6866 -2.69433 22.3276 -2.69434 -18.9013 12.6428 22.3277 12.6428 3.9078 GPRESSAVG: 3404000 24.3293 -2.52868 22.1084 -3.13271 -19.0384 12.8318 22.8293 12.6374 4.17742 TIMING: 3404000 CPU: 8966.08, 0.00259755/step Wall: 8966.08, 0.00259755/step, 4.75928 hours remaining, 210.757812 MB of memory in use. ENERGY: 3404000 662.3005 1833.3572 1826.0980 110.6152 -213035.8983 17917.7838 0.0000 0.0000 34759.2329 -155926.5108 300.9134 -190685.7437 -155835.0848 298.6083 -30.0655 2.1242 559770.2175 3.2310 3.1561 LDB: ============= START OF LOAD BALANCING ============== 8970.22 LDB: ============== END OF LOAD BALANCING =============== 8970.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8970.22 LDB: ============= START OF LOAD BALANCING ============== 8970.48 LDB: Largest compute 5797 load 0.025068 is 20.8% of average load 0.120253 LDB: Average compute 0.001359 is 1.1% of average load 0.120253 LDB: TIME 8970.49 LOAD: AVG 0.120253 MAX 0.16689 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 8970.49 LOAD: AVG 0.120253 MAX 0.16689 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 8970.49 LOAD: AVG 0.120253 MAX 0.16689 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8970.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8970.49 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3405000 WRITING COORDINATES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3405000 44.4297 110.458 -115.672 110.458 119.4 -39.0103 -115.672 -39.0099 0.885079 GPRESSURE: 3405000 81.7349 5.58999 -112.727 111.343 149.371 -39.9015 -133.26 -45.1705 8.7182 PRESSAVG: 3405000 38.8974 4.03993 30.554 4.03994 -27.5351 10.1987 30.554 10.1987 -17.6892 GPRESSAVG: 3405000 39.0184 4.3427 30.0977 4.04287 -27.6249 10.1594 30.3431 9.85529 -17.6003 TIMING: 3405000 CPU: 8969.17, 0.00309072/step Wall: 8969.17, 0.00309072/step, 5.66203 hours remaining, 212.039062 MB of memory in use. ENERGY: 3405000 647.6596 1871.3359 1834.1792 109.8865 -213331.5542 18356.4976 0.0000 0.0000 34408.8643 -156103.1312 297.8802 -190511.9955 -156004.7631 298.4756 54.9050 79.9413 560429.9248 -2.1090 -2.0689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3405000 WRITING VELOCITIES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3406000 -71.0645 199.654 -27.6586 199.654 -241.581 102.333 -27.6585 102.332 44.714 GPRESSURE: 3406000 -94.5613 275.242 5.49492 216.352 -154.025 56.6438 5.94358 110.71 80.3155 PRESSAVG: 3406000 -25.9243 19.6986 12.0258 19.6986 0.198701 -29.2401 12.0258 -29.2401 33.152 GPRESSAVG: 3406000 -25.9732 19.5268 12.1639 19.9513 0.467681 -29.0653 12.2171 -28.7688 33.2345 TIMING: 3406000 CPU: 8971.88, 0.00270653/step Wall: 8971.88, 0.00270653/step, 4.95745 hours remaining, 212.039062 MB of memory in use. ENERGY: 3406000 639.3288 1857.5224 1867.7753 113.8864 -212917.4918 18111.8640 0.0000 0.0000 34692.3268 -155634.7883 300.3341 -190327.1151 -155531.8632 299.1652 -89.3105 -56.0902 562498.6130 2.4755 2.5763 PRESSURE: 3407000 -49.5262 18.8097 84.8917 18.8103 -242.637 8.89237 84.8924 8.89244 -166.452 GPRESSURE: 3407000 -15.3248 52.0255 106.672 25.4672 -184.296 -51.564 113.636 61.526 -160.086 PRESSAVG: 3407000 27.7667 5.18527 -9.49398 5.18524 -16.8558 25.1864 -9.49399 25.1864 -6.94288 GPRESSAVG: 3407000 27.6959 5.19168 -9.45984 4.87035 -16.6216 25.1858 -9.87741 25.1045 -7.16887 TIMING: 3407000 CPU: 8974.47, 0.00259962/step Wall: 8974.47, 0.00259962/step, 4.76091 hours remaining, 212.039062 MB of memory in use. ENERGY: 3407000 637.7634 1871.2594 1834.0457 107.8173 -212460.9544 17812.6757 0.0000 0.0000 34166.8673 -156030.5257 295.7852 -190197.3929 -155937.6988 299.2886 -152.8715 -119.9022 561861.5608 1.3227 1.3018 PRESSURE: 3408000 -27.4333 34.5507 49.2393 34.5498 -9.27715 -18.8812 49.2396 -18.88 -37.4895 GPRESSURE: 3408000 -27.7702 101.73 21.1121 8.98646 49.8631 -23.3804 59.5812 17.7703 -0.436508 PRESSAVG: 3408000 2.04458 37.9643 0.585536 37.9643 5.60695 12.9958 0.585584 12.9958 -22.655 GPRESSAVG: 3408000 2.3823 38.5926 0.46943 37.7209 5.40936 13.3242 0.911001 12.8316 -22.7164 TIMING: 3408000 CPU: 8977.07, 0.00259734/step Wall: 8977.07, 0.00259734/step, 4.75601 hours remaining, 212.039062 MB of memory in use. ENERGY: 3408000 608.6356 1887.7406 1844.0555 111.1130 -213151.6763 18342.8405 0.0000 0.0000 34659.4461 -155697.8450 300.0495 -190357.2911 -155604.0998 298.9959 -24.7333 7.2188 562392.4237 -5.0012 -4.9749 LDB: ============= START OF LOAD BALANCING ============== 8981.22 LDB: ============== END OF LOAD BALANCING =============== 8981.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8981.22 LDB: ============= START OF LOAD BALANCING ============== 8981.48 LDB: Largest compute 5797 load 0.024092 is 20.0% of average load 0.120344 LDB: Average compute 0.001356 is 1.1% of average load 0.120344 LDB: TIME 8981.48 LOAD: AVG 0.120344 MAX 0.166592 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 8981.48 LOAD: AVG 0.120344 MAX 0.166592 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: TIME 8981.48 LOAD: AVG 0.120344 MAX 0.166592 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: ============== END OF LOAD BALANCING =============== 8981.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8981.49 PRESSURE: 3409000 341.232 -134.009 153.63 -134.008 -129.935 -43.281 153.63 -43.2821 -54.1625 GPRESSURE: 3409000 358.35 -165.467 115.199 -165.574 -121.99 -114.359 185.931 -8.80301 20.2088 PRESSAVG: 3409000 -2.72384 -3.2251 2.50904 -3.22512 19.6772 16.3555 2.509 16.3555 -3.84461 GPRESSAVG: 3409000 -2.91623 -3.84573 2.67315 -2.62591 19.8028 16.4581 2.24403 16.2814 -3.793 TIMING: 3409000 CPU: 8979.69, 0.00261787/step Wall: 8979.69, 0.00261787/step, 4.79289 hours remaining, 210.867188 MB of memory in use. ENERGY: 3409000 642.7562 1951.8080 1846.2536 125.1491 -212671.6993 18221.9128 0.0000 0.0000 34494.2341 -155389.5855 298.6192 -189883.8196 -155298.7047 300.0891 52.3784 85.5228 563641.3926 4.3696 4.3645 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3410000 WRITING COORDINATES TO RESTART FILE AT STEP 3410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3410000 -147.583 -0.662438 87.19 -0.662587 -43.562 175.09 87.191 175.09 -224.249 GPRESSURE: 3410000 -95.8186 -90.3104 44.2183 32.1651 -61.9048 181.356 164.945 105.607 -159.416 PRESSAVG: 3410000 4.11065 -24.4909 13.2033 -24.4909 19.7697 -22.1386 13.2034 -22.1386 -12.0206 GPRESSAVG: 3410000 3.97101 -24.4423 13.2774 -24.7399 19.762 -22.5918 13.5135 -21.8667 -12.049 TIMING: 3410000 CPU: 8982.31, 0.00262359/step Wall: 8982.31, 0.00262359/step, 4.80262 hours remaining, 211.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410000 635.1261 1808.1852 1850.1274 107.9928 -212696.5275 18001.5016 0.0000 0.0000 34690.6430 -155602.9513 300.3196 -190293.5943 -155506.8841 299.7413 -138.4646 -105.7132 562132.6569 3.9532 3.8947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3410000 PRESSURE: 3411000 -323.206 10.2355 -145.74 10.2365 -43.3897 124.229 -145.74 124.229 -101.032 GPRESSURE: 3411000 -301.25 12.4076 -107.199 -92.0158 -6.17605 90.7187 -21.8162 109.365 -61.7148 PRESSAVG: 3411000 3.65113 -7.44512 8.05486 -7.44513 -0.312696 24.2461 8.05485 24.2461 -11.8911 GPRESSAVG: 3411000 3.82549 -7.22731 8.15398 -7.38137 -0.165696 24.4857 7.84348 24.4314 -12.1138 TIMING: 3411000 CPU: 8984.92, 0.00260325/step Wall: 8984.92, 0.00260325/step, 4.76467 hours remaining, 211.195312 MB of memory in use. ENERGY: 3411000 636.7531 1925.4151 1824.4773 112.7451 -212546.4238 17814.3260 0.0000 0.0000 34657.8504 -155574.8568 300.0357 -190232.7073 -155480.1714 299.4833 -155.8759 -123.0470 561133.0991 -2.8509 -2.8180 PRESSURE: 3412000 199.983 24.3871 189.58 24.3884 160.992 -55.0855 189.578 -55.0854 34.2747 GPRESSURE: 3412000 253.353 67.7614 166.86 97.8522 203.241 -2.91098 154.733 -57.9351 25.3656 PRESSAVG: 3412000 -4.11039 3.4932 31.6351 3.49319 23.9964 -14.0119 31.6351 -14.0119 -16.6392 GPRESSAVG: 3412000 -3.69281 3.6092 31.5052 3.10449 23.8681 -14.145 31.1692 -14.1246 -16.99 TIMING: 3412000 CPU: 8987.51, 0.00259294/step Wall: 8987.51, 0.00259294/step, 4.74507 hours remaining, 211.195312 MB of memory in use. ENERGY: 3412000 625.1124 1924.2288 1863.8414 105.8616 -213162.6413 18336.4265 0.0000 0.0000 34593.6887 -155713.4820 299.4802 -190307.1707 -155620.3801 299.7595 131.7497 160.6531 561463.7356 1.0823 1.0618 LDB: ============= START OF LOAD BALANCING ============== 8991.65 LDB: ============== END OF LOAD BALANCING =============== 8991.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8991.65 LDB: ============= START OF LOAD BALANCING ============== 8991.92 LDB: Largest compute 5797 load 0.023791 is 19.8% of average load 0.120275 LDB: Average compute 0.001359 is 1.1% of average load 0.120275 LDB: TIME 8991.92 LOAD: AVG 0.120275 MAX 0.165509 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 8991.92 LOAD: AVG 0.120275 MAX 0.165509 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 8991.92 LOAD: AVG 0.120275 MAX 0.165509 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8991.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8991.93 PRESSURE: 3413000 87.3297 53.1717 0.624064 53.1713 128.096 34.6973 0.624978 34.6973 -88.5953 GPRESSURE: 3413000 170.312 39.5465 -48.5037 53.1007 139.806 -13.2947 97.3578 -12.2641 -80.1784 PRESSAVG: 3413000 65.5925 20.0661 8.07739 20.0661 -34.5267 19.4663 8.0774 19.4662 -21.7013 GPRESSAVG: 3413000 65.2996 19.8967 8.36524 20.4243 -34.3977 19.3908 8.12124 19.5126 -21.3304 TIMING: 3413000 CPU: 8990.13, 0.00261712/step Wall: 8990.13, 0.00261712/step, 4.7886 hours remaining, 212.484375 MB of memory in use. ENERGY: 3413000 635.6884 1958.9917 1826.2619 98.0972 -213305.3598 18388.3746 0.0000 0.0000 34673.7981 -155724.1479 300.1737 -190397.9460 -155632.9284 299.0820 42.2768 76.6464 563539.0311 3.1215 3.1905 PRESSURE: 3414000 -205.054 -126.03 -54.8976 -126.03 -57.5581 -19.2755 -54.8981 -19.277 -36.3583 GPRESSURE: 3414000 -143.353 -159.62 -162.552 -32.4592 -25.9532 -38.579 -47.8878 -30.8616 -34.8357 PRESSAVG: 3414000 28.6669 2.83658 -48.6193 2.83659 -20.016 -35.036 -48.6193 -35.0361 13.0739 GPRESSAVG: 3414000 28.6995 3.30025 -49.0622 2.89812 -19.9515 -35.1853 -48.6438 -34.9887 12.8797 TIMING: 3414000 CPU: 8992.72, 0.00259106/step Wall: 8992.72, 0.00259106/step, 4.7402 hours remaining, 212.554688 MB of memory in use. ENERGY: 3414000 629.6985 1884.5408 1856.9947 101.3677 -213151.0144 18140.4388 0.0000 0.0000 34358.1231 -156179.8506 297.4409 -190537.9738 -156092.5663 298.1476 -99.6569 -68.0474 562077.1200 7.2416 7.2092 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3415000 WRITING COORDINATES TO RESTART FILE AT STEP 3415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3415000 -288.889 10.4182 59.69 10.4183 -221.415 -172.394 59.6902 -172.394 -147.165 GPRESSURE: 3415000 -240.966 6.89711 -24.1123 102.975 -205.211 -132.468 58.9236 -178.144 -109.712 PRESSAVG: 3415000 0.524762 5.06822 -3.2946 5.06824 -29.7364 -19.8106 -3.29457 -19.8106 8.4436 GPRESSAVG: 3415000 0.595759 5.23801 -2.94726 4.49562 -29.9675 -19.6313 -2.9363 -19.9458 8.47991 TIMING: 3415000 CPU: 8995.38, 0.00266423/step Wall: 8995.38, 0.00266423/step, 4.87332 hours remaining, 212.554688 MB of memory in use. ENERGY: 3415000 666.5694 1804.1267 1838.6112 110.5221 -212860.3611 17943.8051 0.0000 0.0000 34470.7745 -156025.9521 298.4161 -190496.7267 -155932.7637 298.2810 -219.1560 -185.2964 561251.8526 -6.9227 -6.9639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3415000 PRESSURE: 3416000 259.86 124.048 128.911 124.048 30.7322 -27.9543 128.912 -27.9546 29.0445 GPRESSURE: 3416000 269.758 138.797 93.786 133.01 83.1698 -62.3226 56.4046 32.5704 64.2654 PRESSAVG: 3416000 34.4194 48.6389 -18.3638 48.6389 -25.3813 -7.30851 -18.3639 -7.30848 -2.86144 GPRESSAVG: 3416000 34.1367 48.4248 -18.6317 49.4376 -25.558 -7.58204 -18.6682 -7.12557 -2.7013 TIMING: 3416000 CPU: 8997.99, 0.00260677/step Wall: 8997.99, 0.00260677/step, 4.7675 hours remaining, 212.554688 MB of memory in use. ENERGY: 3416000 640.2165 1895.6592 1825.4567 99.9285 -212868.0082 18262.2866 0.0000 0.0000 34545.3663 -155599.0943 299.0619 -190144.4606 -155499.8363 298.9745 106.5456 139.0643 561414.9927 2.0589 1.9591 LDB: ============= START OF LOAD BALANCING ============== 9002.13 LDB: ============== END OF LOAD BALANCING =============== 9002.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9002.13 LDB: ============= START OF LOAD BALANCING ============== 9002.39 LDB: Largest compute 5797 load 0.022354 is 18.6% of average load 0.120334 LDB: Average compute 0.001354 is 1.1% of average load 0.120334 LDB: TIME 9002.4 LOAD: AVG 0.120334 MAX 0.166186 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.551 MB LDB: TIME 9002.4 LOAD: AVG 0.120334 MAX 0.166186 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: TIME 9002.4 LOAD: AVG 0.120334 MAX 0.166186 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9002.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9002.4 PRESSURE: 3417000 280.925 57.0258 -233.114 57.0255 25.6098 69.5681 -233.115 69.5672 94.518 GPRESSURE: 3417000 322.049 55.9024 -185.99 54.1211 75.0352 6.25308 -214.182 97.2725 110.367 PRESSAVG: 3417000 7.16125 37.224 -25.999 37.224 -19.8241 27.1273 -25.999 27.1274 12.7946 GPRESSAVG: 3417000 7.58195 36.8675 -25.79 36.8166 -19.8454 27.7191 -25.6214 26.7839 12.2749 TIMING: 3417000 CPU: 9000.6, 0.00260796/step Wall: 9000.6, 0.00260796/step, 4.76895 hours remaining, 210.757812 MB of memory in use. ENERGY: 3417000 686.0495 1909.5244 1842.2511 119.5425 -212975.1229 18327.7701 0.0000 0.0000 34681.4470 -155408.5384 300.2400 -190089.9854 -155315.8306 299.7807 133.6843 169.1506 563794.2968 0.0439 0.0038 PRESSURE: 3418000 157.904 -86.6101 -11.0784 -86.6105 5.20141 129.231 -11.0778 129.23 91.9696 GPRESSURE: 3418000 191.804 -50.1826 -76.7522 -198.006 77.6188 157.966 -42.6713 138.733 73.9396 PRESSAVG: 3418000 33.4017 35.5817 15.9424 35.5818 -9.14713 16.6301 15.9424 16.6301 -22.8453 GPRESSAVG: 3418000 33.1404 35.7943 16.2584 35.7726 -9.16642 16.5815 15.5293 16.6689 -22.5809 TIMING: 3418000 CPU: 9003.19, 0.00259572/step Wall: 9003.19, 0.00259572/step, 4.74584 hours remaining, 210.757812 MB of memory in use. ENERGY: 3418000 645.8218 1844.3086 1833.9049 102.7031 -212984.0091 18312.0917 0.0000 0.0000 34764.2957 -155480.8832 300.9572 -190245.1789 -155379.9099 299.7093 85.0250 114.4541 563593.0029 0.4698 0.4644 PRESSURE: 3419000 302.406 -37.3029 -24.3367 -37.3023 -82.6383 -44.053 -24.3366 -44.0525 10.0218 GPRESSURE: 3419000 334.795 55.1519 -70.056 -18.6442 -56.411 -98.0528 -30.8693 -44.239 45.4437 PRESSAVG: 3419000 5.08165 -3.70535 -26.4313 -3.70531 -7.07238 -0.521859 -26.4312 -0.521879 4.75761 GPRESSAVG: 3419000 4.48825 -3.65156 -26.6475 -3.75837 -7.06429 -1.05214 -26.4403 0.252294 5.06519 TIMING: 3419000 CPU: 9005.79, 0.00260047/step Wall: 9005.79, 0.00260047/step, 4.7538 hours remaining, 210.757812 MB of memory in use. ENERGY: 3419000 661.5235 1848.3089 1837.8418 98.4290 -213039.0298 18208.4012 0.0000 0.0000 34916.5920 -155467.9334 302.2756 -190384.5254 -155365.4053 299.8376 76.5966 107.9424 561741.8795 0.9223 0.8297 PRESSURE: 3420000 -112.449 -112.403 -5.20096 -112.404 -69.5868 -204.14 -5.19894 -204.141 139.092 GPRESSURE: 3420000 -85.7991 -39.9057 0.760316 -109.727 -96.106 -278.726 -14.0281 -219.331 229.896 PRESSAVG: 3420000 17.3132 -9.78157 21.9556 -9.7816 20.5376 9.03028 21.9556 9.03029 -35.2128 GPRESSAVG: 3420000 17.4451 -9.77373 21.7444 -9.86269 20.6782 9.07648 21.8882 8.24935 -35.6615 TIMING: 3420000 CPU: 9008.4, 0.00260686/step Wall: 9008.4, 0.00260686/step, 4.76477 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420000 624.6335 1805.7329 1829.6910 103.4437 -212862.6081 18235.6315 0.0000 0.0000 34581.1773 -155682.2984 299.3719 -190263.4757 -155590.7261 299.5090 -14.3146 15.9970 562503.0629 0.8793 0.8206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3420000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3420000 WRITING COORDINATES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9012.65 LDB: ============== END OF LOAD BALANCING =============== 9012.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9012.65 LDB: ============= START OF LOAD BALANCING ============== 9012.91 LDB: Largest compute 5797 load 0.022570 is 18.7% of average load 0.120384 LDB: Average compute 0.001352 is 1.1% of average load 0.120384 LDB: TIME 9012.92 LOAD: AVG 0.120384 MAX 0.166495 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 9012.92 LOAD: AVG 0.120384 MAX 0.166495 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 9012.92 LOAD: AVG 0.120384 MAX 0.166495 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 9012.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9012.92 PRESSURE: 3421000 -199.747 -35.9485 -127.82 -35.9492 213.839 -17.0767 -127.82 -17.0752 -104.916 GPRESSURE: 3421000 -161.942 -33.8932 -83.8818 12.1213 205.141 5.48058 -112.817 -38.9431 -43.6977 PRESSAVG: 3421000 35.0177 -8.88764 -12.9182 -8.88757 49.8602 -23.2554 -12.9182 -23.2553 -58.1304 GPRESSAVG: 3421000 35.1046 -9.40476 -12.8519 -8.36571 49.7022 -23.2553 -12.6517 -22.8012 -57.9552 TIMING: 3421000 CPU: 9011.12, 0.00271938/step Wall: 9011.12, 0.00271938/step, 4.96966 hours remaining, 210.757812 MB of memory in use. ENERGY: 3421000 642.7275 1929.0021 1831.5473 114.5514 -213137.2996 18205.3368 0.0000 0.0000 34821.9447 -155592.1897 301.4563 -190414.1344 -155490.8541 299.8558 -30.2746 -0.1662 560446.3140 8.9158 8.9506 PRESSURE: 3422000 -157.38 -43.7737 -80.1476 -43.7732 -58.7157 113.023 -80.1474 113.021 -429.509 GPRESSURE: 3422000 -121.003 -29.2713 -41.0481 -79.3847 -30.0359 74.6135 -60.1927 139.087 -405.06 PRESSAVG: 3422000 30.4616 -23.6431 -3.11399 -23.6431 8.79812 45.7643 -3.11402 45.7644 -23.5161 GPRESSAVG: 3422000 30.9059 -23.3252 -3.21492 -24.0863 8.75419 45.7899 -3.13093 45.7152 -23.5951 TIMING: 3422000 CPU: 9013.72, 0.0025967/step Wall: 9013.72, 0.0025967/step, 4.74475 hours remaining, 210.960938 MB of memory in use. ENERGY: 3422000 697.3648 1931.5585 1815.3039 113.6103 -212468.6361 17847.6921 0.0000 0.0000 34398.8844 -155664.2222 297.7938 -190063.1065 -155566.1140 299.3194 -215.2016 -185.3663 561573.1681 5.2479 5.3550 PRESSURE: 3423000 -40.7569 -207.152 -116.496 -207.151 -116.608 -27.0851 -116.495 -27.0853 -126.686 GPRESSURE: 3423000 71.2229 -222.623 -91.2711 -180.937 -112.898 14.6518 -69.5191 -15.3414 -150.513 PRESSAVG: 3423000 -14.5828 24.3702 12.169 24.3702 -2.90776 -5.42202 12.1689 -5.42203 7.27998 GPRESSAVG: 3423000 -14.5716 24.4581 12.4241 24.332 -2.92114 -5.37116 12.2463 -5.71157 7.33406 TIMING: 3423000 CPU: 9016.31, 0.00259299/step Wall: 9016.31, 0.00259299/step, 4.73726 hours remaining, 210.960938 MB of memory in use. ENERGY: 3423000 686.0070 1924.5909 1825.8783 113.0196 -212913.2645 18176.4019 0.0000 0.0000 34591.6613 -155595.7055 299.4627 -190187.3668 -155503.1827 299.9808 -94.6839 -64.0629 563400.4588 -3.4035 -3.3862 PRESSURE: 3424000 -50.9721 65.7059 -88.2645 65.706 76.4569 36.7156 -88.2642 36.7157 168.474 GPRESSURE: 3424000 -14.714 43.9232 -125.015 135.55 140.236 52.6887 -91.8745 33.755 152.922 PRESSAVG: 3424000 -0.460595 -13.693 8.90908 -13.693 -27.2784 5.43466 8.9091 5.43472 26.4554 GPRESSAVG: 3424000 -0.470964 -13.8181 8.83521 -13.9389 -27.3972 5.45748 8.45699 5.75165 26.5972 TIMING: 3424000 CPU: 9018.9, 0.00258715/step Wall: 9018.9, 0.00258715/step, 4.72586 hours remaining, 210.960938 MB of memory in use. ENERGY: 3424000 652.9451 1906.6181 1811.8908 105.5876 -212681.0448 18145.3091 0.0000 0.0000 34577.4506 -155481.2436 299.3396 -190058.6942 -155387.1972 300.0289 64.6529 92.8146 559288.0789 -0.4279 -0.4236 LDB: ============= START OF LOAD BALANCING ============== 9023.04 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9023.04 LDB: =============== DONE WITH MIGRATION ================ 9023.04 LDB: ============= START OF LOAD BALANCING ============== 9023.3 LDB: Largest compute 5797 load 0.024262 is 20.2% of average load 0.120309 LDB: Average compute 0.001357 is 1.1% of average load 0.120309 LDB: TIME 9023.3 LOAD: AVG 0.120309 MAX 0.165368 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 9023.3 LOAD: AVG 0.120309 MAX 0.165368 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.98 MB LDB: TIME 9023.3 LOAD: AVG 0.120309 MAX 0.165368 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9023.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9023.31 PRESSURE: 3425000 -288.791 36.3761 21.7775 36.374 27.0713 46.2034 21.777 46.2025 173.94 GPRESSURE: 3425000 -232.921 14.8457 47.645 17.6156 78.6831 -18.1174 79.057 165.036 171.474 PRESSAVG: 3425000 -19.5555 18.464 4.78521 18.464 5.88663 24.4543 4.78521 24.4542 25.0835 GPRESSAVG: 3425000 -19.5988 18.2496 4.84804 18.7584 6.08286 23.7723 4.77701 24.638 24.7661 TIMING: 3425000 CPU: 9021.5, 0.00260535/step Wall: 9021.5, 0.00260535/step, 4.75838 hours remaining, 210.246094 MB of memory in use. ENERGY: 3425000 644.0133 1848.0043 1838.7329 108.0454 -212769.6813 18086.9432 0.0000 0.0000 34520.6545 -155723.2879 298.8480 -190243.9423 -155625.5572 299.4390 -29.2597 5.7454 561872.5135 3.8049 3.7501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3425000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3425000 WRITING COORDINATES TO RESTART FILE AT STEP 3425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3426000 -69.4995 -24.066 45.0884 -24.0645 -79.1967 -30.7725 45.0879 -30.7724 -27.1395 GPRESSURE: 3426000 -63.0851 -73.7594 187.56 7.29326 -64.5882 13.518 -14.241 -108.668 44.491 PRESSAVG: 3426000 -2.07581 -50.59 -12.6009 -50.59 -10.6071 32.795 -12.6009 32.7949 21.548 GPRESSAVG: 3426000 -2.3722 -50.1808 -12.5534 -50.6371 -10.5739 33.1774 -12.5336 32.3267 21.9231 TIMING: 3426000 CPU: 9024.11, 0.00261148/step Wall: 9024.11, 0.00261148/step, 4.76885 hours remaining, 210.246094 MB of memory in use. ENERGY: 3426000 666.6682 1899.5640 1863.7267 113.6087 -212531.7246 17884.5745 0.0000 0.0000 34687.6051 -155415.9774 300.2933 -190103.5825 -155329.3840 299.7867 -58.6119 -27.7274 561732.9905 2.9550 2.9923 PRESSURE: 3427000 -80.4345 -36.5969 -164.963 -36.5963 -179.569 5.26188 -164.963 5.26255 -260.494 GPRESSURE: 3427000 -80.5623 -72.255 -74.2926 -1.59723 -133.373 -46.6791 -244.496 -0.419299 -199.898 PRESSAVG: 3427000 2.54733 1.88587 -5.88153 1.88589 16.4811 0.157554 -5.8815 0.157569 -38.8461 GPRESSAVG: 3427000 2.79361 1.41728 -5.75831 1.8684 16.3823 -0.0797406 -5.55665 0.0107706 -38.8074 TIMING: 3427000 CPU: 9026.7, 0.00258959/step Wall: 9026.7, 0.00258959/step, 4.72817 hours remaining, 210.246094 MB of memory in use. ENERGY: 3427000 662.6051 1902.2480 1848.9307 117.2661 -212972.1078 18047.1134 0.0000 0.0000 34403.6173 -155990.3271 297.8348 -190393.9445 -155893.6683 299.3857 -173.4992 -137.9445 563298.1874 -6.6059 -6.5438 PRESSURE: 3428000 180.46 130.618 54.5074 130.618 262.319 -59.6243 54.5073 -59.6235 31.9132 GPRESSURE: 3428000 203.813 33.3403 56.2534 183.946 318.139 -4.44483 65.3689 13.7699 51.3424 PRESSAVG: 3428000 48.0946 16.6801 -23.0031 16.6801 -29.0744 10.6262 -23.003 10.6263 -3.2882 GPRESSAVG: 3428000 48.3836 16.926 -23.3134 16.9817 -28.7478 10.5953 -23.1472 10.7996 -3.64353 TIMING: 3428000 CPU: 9029.29, 0.00259022/step Wall: 9029.29, 0.00259022/step, 4.72858 hours remaining, 210.246094 MB of memory in use. ENERGY: 3428000 627.3836 1896.7887 1837.7667 110.9994 -212834.4457 18167.9807 0.0000 0.0000 34646.1004 -155547.4262 299.9340 -190193.5266 -155452.9586 299.4512 158.2307 191.0981 561148.0371 5.2440 5.3307 LDB: ============= START OF LOAD BALANCING ============== 9033.44 LDB: ============== END OF LOAD BALANCING =============== 9033.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9033.44 LDB: ============= START OF LOAD BALANCING ============== 9033.7 LDB: Largest compute 5797 load 0.024459 is 20.4% of average load 0.120183 LDB: Average compute 0.001357 is 1.1% of average load 0.120183 LDB: TIME 9033.7 LOAD: AVG 0.120183 MAX 0.166029 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.07 MB LDB: TIME 9033.7 LOAD: AVG 0.120183 MAX 0.166029 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.07 MB LDB: TIME 9033.7 LOAD: AVG 0.120183 MAX 0.166029 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9033.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9033.71 PRESSURE: 3429000 -34.0988 -175.308 33.843 -175.307 49.5571 -99.7676 33.8423 -99.768 -50.6188 GPRESSURE: 3429000 38.7457 -274.512 16.8405 -106.186 57.6339 -64.3101 -53.5346 -87.8458 -34.5811 PRESSAVG: 3429000 12.4603 5.12289 -13.2416 5.12289 26.0286 -9.32643 -13.2416 -9.32635 -25.868 GPRESSAVG: 3429000 12.3456 5.10008 -13.3554 5.04572 25.9742 -9.55705 -13.3756 -9.00511 -25.5221 TIMING: 3429000 CPU: 9031.9, 0.00260616/step Wall: 9031.9, 0.00260616/step, 4.75696 hours remaining, 211.328125 MB of memory in use. ENERGY: 3429000 639.8183 1898.1549 1817.9005 121.5269 -212687.6956 18018.4875 0.0000 0.0000 34623.3509 -155568.4567 299.7370 -190191.8076 -155481.0597 300.1295 -11.7202 20.5995 561655.9342 4.2070 4.2659 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3430000 WRITING COORDINATES TO RESTART FILE AT STEP 3430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3430000 -81.1089 -33.8578 0.562213 -33.8579 -90.2774 148.799 0.561708 148.798 158.1 GPRESSURE: 3430000 -1.15003 -65.5066 13.3129 -22.9872 -74.1211 153.102 35.1223 103.846 171.436 PRESSAVG: 3430000 -46.4924 -27.0545 -1.13066 -27.0545 23.2185 51.5819 -1.13067 51.5818 12.0165 GPRESSAVG: 3430000 -46.248 -26.9909 -0.684181 -27.1336 23.1779 51.9413 -1.21678 51.0567 12.0007 TIMING: 3430000 CPU: 9035.96, 0.00405801/step Wall: 9035.96, 0.00405801/step, 7.40587 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430000 653.5800 1865.2766 1830.7986 110.9711 -213144.1692 18244.7919 0.0000 0.0000 34368.9456 -156069.8053 297.5346 -190438.7509 -155979.3119 298.8459 -4.4289 32.0549 561985.8719 -3.7525 -3.6898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3430000 PRESSURE: 3431000 28.78 36.5224 12.3369 36.5211 72.9067 15.6227 12.3382 15.6231 -105.565 GPRESSURE: 3431000 -4.30178 45.7528 8.94432 46.9073 129.363 0.775053 -70.7263 1.09201 -17.4116 PRESSAVG: 3431000 6.43045 29.0738 15.0695 29.0739 -20.8319 17.5151 15.0695 17.5152 23.9761 GPRESSAVG: 3431000 6.45894 29.6617 14.7625 28.5156 -20.9189 17.4746 15.213 17.5157 24.0631 TIMING: 3431000 CPU: 9038.55, 0.00259575/step Wall: 9038.55, 0.00259575/step, 4.73653 hours remaining, 211.527344 MB of memory in use. ENERGY: 3431000 681.5909 1913.4593 1836.0010 96.8518 -213259.9796 18185.6018 0.0000 0.0000 34418.2632 -156128.2118 297.9615 -190546.4750 -156021.8627 298.6299 -1.2927 35.8832 561525.8324 3.1916 3.2011 PRESSURE: 3432000 -117.816 16.8262 -101.532 16.8263 278.261 44.1473 -101.532 44.1481 49.7756 GPRESSURE: 3432000 -57.1356 -31.0296 -122.485 -17.0017 307.145 -22.691 -73.6722 105.317 64.607 PRESSAVG: 3432000 -37.6708 -2.73248 6.21863 -2.73246 14.8638 -19.0548 6.21864 -19.0548 8.94794 GPRESSAVG: 3432000 -37.4878 -3.14793 6.31618 -2.63777 15.0471 -19.1742 6.20362 -18.7252 8.72348 TIMING: 3432000 CPU: 9041.15, 0.00259944/step Wall: 9041.15, 0.00259944/step, 4.74253 hours remaining, 211.527344 MB of memory in use. ENERGY: 3432000 646.3710 1950.5000 1850.8095 98.0287 -212685.2325 18148.1732 0.0000 0.0000 34545.1827 -155446.1674 299.0603 -189991.3501 -155354.4224 299.5201 70.0734 104.8721 560839.1878 -4.6197 -4.5724 LDB: ============= START OF LOAD BALANCING ============== 9045.3 LDB: ============== END OF LOAD BALANCING =============== 9045.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9045.3 LDB: ============= START OF LOAD BALANCING ============== 9045.56 LDB: Largest compute 5797 load 0.023155 is 19.2% of average load 0.120310 LDB: Average compute 0.001362 is 1.1% of average load 0.120310 LDB: TIME 9045.57 LOAD: AVG 0.12031 MAX 0.164069 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.75 MB LDB: TIME 9045.57 LOAD: AVG 0.12031 MAX 0.164069 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: TIME 9045.57 LOAD: AVG 0.12031 MAX 0.164069 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9045.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9045.57 PRESSURE: 3433000 -263.521 73.0788 117.404 73.0785 114.251 -20.1204 117.404 -20.1215 169.173 GPRESSURE: 3433000 -206.762 42.8421 108.95 70.2177 132.452 -21.1889 43.862 -44.0776 191.198 PRESSAVG: 3433000 34.0748 9.23713 -5.6435 9.23714 19.1846 -38.8013 -5.6435 -38.8013 -27.4489 GPRESSAVG: 3433000 33.8668 9.11648 -5.94299 9.54305 19.4534 -38.7195 -5.40034 -39.1926 -27.4168 TIMING: 3433000 CPU: 9043.78, 0.00262328/step Wall: 9043.78, 0.00262328/step, 4.7853 hours remaining, 211.199219 MB of memory in use. ENERGY: 3433000 625.5331 1860.5421 1850.7923 102.3220 -212735.6247 17957.7651 0.0000 0.0000 34634.2760 -155704.3942 299.8316 -190338.6702 -155616.5361 299.5409 6.6345 38.9627 561322.0218 8.6035 8.6345 PRESSURE: 3434000 60.4145 106.622 -76.7236 106.622 -121.393 63.1932 -76.7239 63.1933 -131.223 GPRESSURE: 3434000 88.8009 154.459 -5.81192 68.162 -62.6746 138.462 -68.6724 6.55392 -109.559 PRESSAVG: 3434000 17.7876 16.9261 22.3693 16.9261 27.9023 -13.1466 22.3693 -13.1466 -10.8241 GPRESSAVG: 3434000 17.817 16.8655 22.8618 16.6254 27.8142 -13.2861 22.1857 -13.0496 -10.6765 TIMING: 3434000 CPU: 9046.39, 0.00261212/step Wall: 9046.39, 0.00261212/step, 4.76423 hours remaining, 211.402344 MB of memory in use. ENERGY: 3434000 632.9235 1910.9403 1828.5175 113.9285 -213127.2520 18136.4422 0.0000 0.0000 34483.8326 -156020.6673 298.5292 -190504.5000 -155928.8223 299.0683 -64.0672 -27.8108 561469.6105 11.6220 11.6515 PRESSURE: 3435000 -242.96 34.2021 -3.47917 34.2033 -201.251 -60.4805 -3.47831 -60.4794 -31.1844 GPRESSURE: 3435000 -206.046 112.978 43.4704 18.0453 -172.147 -112.484 35.4543 -20.0037 -3.0849 PRESSAVG: 3435000 11.6863 4.12464 -30.1003 4.12467 -11.1596 -8.0892 -30.1003 -8.08919 -1.95181 GPRESSAVG: 3435000 11.4612 4.13919 -30.0756 4.15423 -11.0529 -7.53888 -30.6664 -8.39711 -1.80532 TIMING: 3435000 CPU: 9049, 0.00260919/step Wall: 9049, 0.00260919/step, 4.75815 hours remaining, 211.402344 MB of memory in use. ENERGY: 3435000 620.4476 1920.1838 1833.1566 116.1175 -212501.6792 17820.2155 0.0000 0.0000 34589.2863 -155602.2720 299.4421 -190191.5583 -155508.5515 299.3249 -158.4651 -127.0927 563586.9687 -0.4750 -0.4657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3435000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3435000 WRITING COORDINATES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3436000 -160.55 30.5506 -45.7667 30.5506 -77.5993 -144.891 -45.7663 -144.891 -0.234346 GPRESSURE: 3436000 -89.0947 140.641 -1.32927 -61.21 -68.8443 -94.1873 -91.8948 -133.074 18.1995 PRESSAVG: 3436000 18.8383 37.5419 8.64925 37.5419 -8.23058 -5.47941 8.64917 -5.47938 -20.109 GPRESSAVG: 3436000 18.9592 37.7325 8.39641 37.4188 -8.22509 -5.60157 8.6877 -5.25193 -20.2283 TIMING: 3436000 CPU: 9051.64, 0.00264326/step Wall: 9051.64, 0.00264326/step, 4.81954 hours remaining, 211.527344 MB of memory in use. ENERGY: 3436000 655.6258 1897.4724 1833.6069 104.1301 -212221.5939 17908.0719 0.0000 0.0000 34624.9132 -155197.7736 299.7505 -189822.6868 -155111.7755 300.3360 -79.4612 -46.5798 561498.1633 -3.1671 -3.1647 LDB: ============= START OF LOAD BALANCING ============== 9055.79 LDB: ============== END OF LOAD BALANCING =============== 9055.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9055.79 LDB: ============= START OF LOAD BALANCING ============== 9056.05 LDB: Largest compute 5798 load 0.023019 is 19.1% of average load 0.120348 LDB: Average compute 0.001358 is 1.1% of average load 0.120348 LDB: TIME 9056.05 LOAD: AVG 0.120348 MAX 0.165818 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 9056.05 LOAD: AVG 0.120348 MAX 0.165818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 9056.05 LOAD: AVG 0.120348 MAX 0.165818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: ============== END OF LOAD BALANCING =============== 9056.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9056.06 PRESSURE: 3437000 -73.2799 152.038 -18.8375 152.038 -233.983 -75.3639 -18.8372 -75.3657 -5.24469 GPRESSURE: 3437000 6.77985 89.8896 -39.8716 184.533 -178.139 -89.9339 15.3676 -92.1254 -46.9716 PRESSAVG: 3437000 -2.78664 11.0056 17.5678 11.0056 35.0041 -6.64602 17.5678 -6.646 -8.14764 GPRESSAVG: 3437000 -2.61399 10.8891 17.6872 10.7776 34.8422 -7.18248 17.4771 -6.82518 -8.07446 TIMING: 3437000 CPU: 9054.26, 0.00262304/step Wall: 9054.26, 0.00262304/step, 4.78194 hours remaining, 211.781250 MB of memory in use. ENERGY: 3437000 644.4069 1935.2057 1836.7321 93.5340 -212871.4434 17990.0466 0.0000 0.0000 34702.4270 -155669.0912 300.4216 -190371.5182 -155576.5960 300.3429 -104.1692 -72.7771 560999.9723 8.0233 8.0513 PRESSURE: 3438000 117.409 34.1499 -132.313 34.15 28.7016 132.168 -132.313 132.168 165.557 GPRESSURE: 3438000 109.745 25.8138 -141.056 31.7058 69.7 45.4092 -43.4997 158.367 226.807 PRESSAVG: 3438000 24.1195 -1.94206 -18.4511 -1.94206 7.23505 12.0224 -18.4511 12.0223 -13.8591 GPRESSAVG: 3438000 24.032 -1.6461 -18.6245 -2.05411 7.2715 12.2312 -18.1126 11.868 -13.6029 TIMING: 3438000 CPU: 9056.87, 0.00260814/step Wall: 9056.87, 0.00260814/step, 4.75406 hours remaining, 211.781250 MB of memory in use. ENERGY: 3438000 644.5361 1946.9441 1863.0432 101.4099 -213013.9366 18263.3259 0.0000 0.0000 34512.3771 -155682.3003 298.7763 -190194.6774 -155578.6511 299.2947 103.8891 135.4173 562542.9568 5.8318 5.9002 PRESSURE: 3439000 155.665 104.537 125.942 104.537 20.6511 -38.2878 125.943 -38.2864 120.191 GPRESSURE: 3439000 213.143 29.481 165.979 164.788 51.1755 -122.133 -7.70453 -20.4954 139.416 PRESSAVG: 3439000 8.99011 11.4008 -17.9869 11.4008 -12.6142 3.57325 -17.9869 3.57323 12.7135 GPRESSAVG: 3439000 8.86348 11.3713 -17.9859 11.6284 -12.4335 3.66962 -18.0567 3.43171 12.5229 TIMING: 3439000 CPU: 9059.47, 0.00259738/step Wall: 9059.47, 0.00259738/step, 4.73373 hours remaining, 211.781250 MB of memory in use. ENERGY: 3439000 610.8718 1923.6154 1815.1810 106.8634 -213805.5344 18527.7628 0.0000 0.0000 34579.4298 -156241.8102 299.3568 -190821.2400 -156151.3555 298.4536 98.8356 134.5782 560969.5364 3.0298 2.9843 PRESSURE: 3440000 153.144 83.9773 22.0117 83.9775 165.454 -259.95 22.0103 -259.951 45.2514 GPRESSURE: 3440000 197.403 175.89 -47.7033 31.2161 193.916 -272.122 5.79806 -228.517 65.8036 PRESSAVG: 3440000 23.0511 4.44525 26.9063 4.44525 13.0316 4.01431 26.9063 4.01429 -14.9553 GPRESSAVG: 3440000 23.1259 4.1549 26.9392 4.10826 13.1657 4.29036 26.5024 4.40934 -14.8506 TIMING: 3440000 CPU: 9062.08, 0.0026116/step Wall: 9062.08, 0.0026116/step, 4.75892 hours remaining, 211.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440000 604.6440 1871.7523 1847.8713 113.1707 -213043.7902 18344.9698 0.0000 0.0000 34595.5704 -155665.8118 299.4965 -190261.3821 -155572.9803 298.2658 121.2832 152.3744 563615.5770 7.0425 7.1470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3440000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3440000 WRITING COORDINATES TO RESTART FILE AT STEP 3440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9066.25 LDB: ============== END OF LOAD BALANCING =============== 9066.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9066.25 LDB: ============= START OF LOAD BALANCING ============== 9066.51 LDB: Largest compute 5796 load 0.023770 is 19.8% of average load 0.120256 LDB: Average compute 0.001356 is 1.1% of average load 0.120256 LDB: TIME 9066.51 LOAD: AVG 0.120256 MAX 0.164223 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 9066.51 LOAD: AVG 0.120256 MAX 0.164223 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: TIME 9066.51 LOAD: AVG 0.120256 MAX 0.164223 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: ============== END OF LOAD BALANCING =============== 9066.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9066.52 PRESSURE: 3441000 -129.318 44.1 -83.1586 44.0994 317.161 -57.5376 -83.1582 -57.5368 225.496 GPRESSURE: 3441000 -68.898 51.6539 -64.2692 2.23196 362.072 -63.9011 -39.406 -75.4265 199.586 PRESSAVG: 3441000 -5.58934 10.8455 -26.4126 10.8455 27.5805 16.5592 -26.4126 16.5591 -8.86723 GPRESSAVG: 3441000 -5.69691 10.9679 -26.2376 10.64 27.6204 16.5989 -26.0469 16.4382 -8.79715 TIMING: 3441000 CPU: 9064.72, 0.00264375/step Wall: 9064.72, 0.00264375/step, 4.81677 hours remaining, 211.269531 MB of memory in use. ENERGY: 3441000 632.4073 1876.4092 1830.7796 107.5609 -213380.7859 18497.6053 0.0000 0.0000 34785.2374 -155650.7862 301.1385 -190436.0236 -155556.6013 299.2889 137.7798 164.2535 562506.8855 4.3747 4.3754 PRESSURE: 3442000 -134.854 239.241 19.1855 239.242 -131.45 66.8128 19.186 66.8119 -65.4294 GPRESSURE: 3442000 -71.0998 122.224 45.0909 337.211 -128.602 44.745 80.7233 104.514 -30.2566 PRESSAVG: 3442000 6.32833 13.9188 0.961634 13.9188 27.5782 17.7196 0.961615 17.7195 -40.2004 GPRESSAVG: 3442000 6.67094 13.7891 0.78365 13.8416 27.5852 17.5614 0.58797 18.1005 -40.3171 TIMING: 3442000 CPU: 9067.33, 0.00260457/step Wall: 9067.33, 0.00260457/step, 4.74466 hours remaining, 211.468750 MB of memory in use. ENERGY: 3442000 626.6321 1917.2703 1854.3248 107.1187 -213186.6758 18138.0281 0.0000 0.0000 34482.8055 -156060.4963 298.5203 -190543.3018 -155965.0508 298.7929 -110.5776 -76.6527 560551.7454 -2.0980 -2.0203 PRESSURE: 3443000 49.6146 35.1207 9.72086 35.1208 105.8 51.9811 9.7191 51.9813 -223.228 GPRESSURE: 3443000 119.502 3.59702 111.72 54.1145 87.7655 18.6535 -17.0096 30.8407 -169.744 PRESSAVG: 3443000 3.32207 -9.34928 -19.6294 -9.34932 -61.2553 -9.54476 -19.6294 -9.54469 71.8556 GPRESSAVG: 3443000 3.07566 -9.34369 -19.4521 -9.28284 -61.2505 -9.92111 -19.3171 -9.6533 72.169 TIMING: 3443000 CPU: 9069.93, 0.00260622/step Wall: 9069.93, 0.00260622/step, 4.74694 hours remaining, 211.468750 MB of memory in use. ENERGY: 3443000 613.1851 1908.1111 1845.7322 105.4214 -213254.3912 18282.4040 0.0000 0.0000 34452.9517 -156046.5857 298.2619 -190499.5374 -155944.8868 298.1554 -22.6044 12.5078 561835.0685 4.6408 4.6647 PRESSURE: 3444000 60.693 23.979 -220.192 23.9775 147.717 -18.4235 -220.19 -18.4222 -68.1211 GPRESSURE: 3444000 76.0891 28.2876 -214.242 56.5896 191.916 -71.5181 -160.782 -61.0423 -39.7632 PRESSAVG: 3444000 30.4569 -13.2946 21.6174 -13.2946 -22.7226 7.91658 21.6174 7.91655 -6.155 GPRESSAVG: 3444000 30.2273 -13.1549 21.6636 -13.5882 -22.5212 7.80488 21.2898 7.81914 -6.31868 TIMING: 3444000 CPU: 9072.53, 0.00259913/step Wall: 9072.53, 0.00259913/step, 4.7333 hours remaining, 211.468750 MB of memory in use. ENERGY: 3444000 630.1037 1851.1741 1839.9310 101.3448 -212722.6760 18028.0583 0.0000 0.0000 34700.3102 -155571.7540 300.4033 -190272.0642 -155471.7182 298.9728 46.7629 76.0805 561718.1849 0.5264 0.4625 LDB: ============= START OF LOAD BALANCING ============== 9076.68 LDB: ============== END OF LOAD BALANCING =============== 9076.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9076.68 LDB: ============= START OF LOAD BALANCING ============== 9076.94 LDB: Largest compute 5797 load 0.023083 is 19.2% of average load 0.120345 LDB: Average compute 0.001354 is 1.1% of average load 0.120345 LDB: TIME 9076.94 LOAD: AVG 0.120345 MAX 0.166074 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 9076.94 LOAD: AVG 0.120345 MAX 0.166074 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 9076.94 LOAD: AVG 0.120345 MAX 0.166074 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9076.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9076.95 PRESSURE: 3445000 -36.1769 22.7512 166.176 22.7518 99.7452 138.374 166.175 138.373 -233.703 GPRESSURE: 3445000 -21.9908 -12.963 152.285 109.269 112.958 140.303 128.889 82.8097 -166.202 PRESSAVG: 3445000 -10.3448 -10.1104 44.1332 -10.1105 -3.76435 -15.2204 44.1332 -15.2204 10.8628 GPRESSAVG: 3445000 -10.1038 -10.1539 44.1679 -9.77119 -3.76523 -14.7133 44.2315 -15.3914 10.9241 TIMING: 3445000 CPU: 9075.15, 0.00261879/step Wall: 9075.15, 0.00261879/step, 4.76839 hours remaining, 210.042969 MB of memory in use. ENERGY: 3445000 693.0012 1844.4481 1858.3300 103.2899 -212581.4326 17988.5843 0.0000 0.0000 34612.1891 -155481.5899 299.6404 -190093.7790 -155384.8925 300.0553 -56.7117 -25.0781 560406.8782 -1.0821 -0.9816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3445000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3445000 WRITING COORDINATES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3446000 294.551 -236.341 153.28 -236.341 0.237465 -22.6879 153.279 -22.687 31.1737 GPRESSURE: 3446000 385.502 -252.173 207.91 -186.448 18.5011 2.89221 89.0195 -79.9865 15.2068 PRESSAVG: 3446000 -14.1968 11.467 -11.5655 11.467 -4.6547 17.6805 -11.5654 17.6805 12.7561 GPRESSAVG: 3446000 -14.2733 11.5704 -11.8162 11.1365 -4.77119 17.8362 -11.3057 17.2667 13.0076 TIMING: 3446000 CPU: 9079.5, 0.00435211/step Wall: 9079.5, 0.00435211/step, 7.92327 hours remaining, 210.042969 MB of memory in use. ENERGY: 3446000 646.3022 1880.5766 1869.1011 102.4272 -213199.6165 18318.8683 0.0000 0.0000 34783.3969 -155598.9443 301.1225 -190382.3412 -155504.6765 299.4632 108.6540 139.7366 560733.8799 -2.0318 -2.0123 PRESSURE: 3447000 -141.107 -58.7045 13.8577 -58.7045 -75.9956 -3.13689 13.8571 -3.13699 -29.4896 GPRESSURE: 3447000 -134.282 -59.9981 -6.19789 29.3554 -27.182 -1.07031 -84.2283 65.034 2.44199 PRESSAVG: 3447000 -22.6862 10.7613 18.2252 10.7613 -9.31285 15.8939 18.2252 15.8939 33.1199 GPRESSAVG: 3447000 -22.6417 10.7048 18.5542 10.5954 -9.15145 15.431 17.9469 15.7651 33.2289 TIMING: 3447000 CPU: 9082.11, 0.00260803/step Wall: 9082.11, 0.00260803/step, 4.74734 hours remaining, 210.300781 MB of memory in use. ENERGY: 3447000 636.8169 1883.4400 1849.9971 115.8278 -212571.9343 18035.3977 0.0000 0.0000 34566.1345 -155484.3203 299.2417 -190050.4548 -155393.5123 299.5982 -82.1972 -53.0072 563942.7080 0.3736 0.4786 PRESSURE: 3448000 -127.566 110.443 -89.8411 110.443 -151.205 2.83032 -89.8414 2.83208 -14.0601 GPRESSURE: 3448000 -96.7522 126.462 -85.6026 113.548 -119.083 -28.7252 -151.776 39.4882 20.2966 PRESSAVG: 3448000 -10.2846 -12.9527 4.6 -12.9528 17.0074 11.2566 4.60005 11.2566 -2.60855 GPRESSAVG: 3448000 -10.2387 -12.6798 4.47697 -12.7858 16.7996 11.4238 4.55931 11.5314 -2.5172 TIMING: 3448000 CPU: 9084.73, 0.00261597/step Wall: 9084.73, 0.00261597/step, 4.76107 hours remaining, 210.300781 MB of memory in use. ENERGY: 3448000 621.5844 1857.9136 1879.9514 107.6697 -213257.9304 18191.5899 0.0000 0.0000 34641.2544 -155957.9671 299.8920 -190599.2214 -155864.5744 299.3948 -97.6103 -65.1795 562654.7656 1.3714 1.3479 LDB: ============= START OF LOAD BALANCING ============== 9088.88 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9088.88 LDB: =============== DONE WITH MIGRATION ================ 9088.88 LDB: ============= START OF LOAD BALANCING ============== 9089.14 LDB: Largest compute 5797 load 0.022686 is 18.9% of average load 0.120261 LDB: Average compute 0.001354 is 1.1% of average load 0.120261 LDB: TIME 9089.14 LOAD: AVG 0.120261 MAX 0.165951 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.23 MB LDB: TIME 9089.14 LOAD: AVG 0.120261 MAX 0.165951 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: TIME 9089.14 LOAD: AVG 0.120261 MAX 0.165951 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9089.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9089.15 PRESSURE: 3449000 -41.1585 -34.1036 33.9218 -34.1034 -105.677 -38.2476 33.9223 -38.2496 -255.483 GPRESSURE: 3449000 -52.2019 14.1748 41.0694 -13.5929 -48.7801 60.7561 33.5066 14.1655 -195.793 PRESSAVG: 3449000 -14.5808 16.0677 20.239 16.0677 4.11113 16.844 20.239 16.844 22.2296 GPRESSAVG: 3449000 -14.7148 16.1798 20.3146 15.9905 4.59768 17.1935 20.13 16.9367 22.226 TIMING: 3449000 CPU: 9087.36, 0.00263081/step Wall: 9087.36, 0.00263081/step, 4.78735 hours remaining, 211.308594 MB of memory in use. ENERGY: 3449000 629.5503 1858.3010 1834.4301 104.6437 -212899.3692 17857.0080 0.0000 0.0000 34449.9351 -156165.5010 298.2357 -190615.4361 -156072.0660 298.3931 -134.1062 -98.9251 562378.9596 3.9200 4.0363 PRESSURE: 3450000 -11.982 -146.247 110.603 -146.246 -286.094 73.9085 110.603 73.9088 -121.076 GPRESSURE: 3450000 24.9352 -220.672 108.124 -145.755 -223.543 34.4927 93.9125 69.6893 -137.387 PRESSAVG: 3450000 11.9953 9.66738 -33.1938 9.66736 1.48881 -10.091 -33.1938 -10.0909 -3.6617 GPRESSAVG: 3450000 12.0324 9.69954 -32.965 9.39134 1.08764 -10.3542 -33.1917 -9.91222 -3.34161 TIMING: 3450000 CPU: 9089.97, 0.00261212/step Wall: 9089.97, 0.00261212/step, 4.75262 hours remaining, 211.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3450000 653.7441 1955.5663 1851.8438 106.1742 -213045.2288 18017.8103 0.0000 0.0000 34338.3720 -156121.7182 297.2699 -190460.0902 -156025.2444 298.0546 -139.7176 -111.9982 562872.2889 3.2741 3.2595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3450000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3450000 WRITING COORDINATES TO RESTART FILE AT STEP 3450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3451000 123.848 -25.9725 170.342 -25.9721 -12.3118 43.1968 170.341 43.1956 53.8671 GPRESSURE: 3451000 134.968 -89.1369 138.842 -5.21617 24.2364 52.811 82.8433 74.7566 106.828 PRESSAVG: 3451000 4.15359 -10.3405 5.72374 -10.3405 -31.1753 3.01452 5.7237 3.01451 23.3878 GPRESSAVG: 3451000 4.15692 -10.4023 5.42213 -10.3513 -31.0219 2.83377 5.75021 2.79092 23.2994 TIMING: 3451000 CPU: 9092.61, 0.00264282/step Wall: 9092.61, 0.00264282/step, 4.80774 hours remaining, 211.511719 MB of memory in use. ENERGY: 3451000 617.1778 1956.0695 1857.0897 106.5244 -213203.4250 18418.3467 0.0000 0.0000 34601.8449 -155646.3720 299.5508 -190248.2170 -155553.3018 299.0676 55.1344 88.6777 562536.9948 -1.2113 -1.1885 PRESSURE: 3452000 -371.146 3.98409 60.7427 3.98485 -161.137 -2.79979 60.7421 -2.80056 -184.25 GPRESSURE: 3452000 -357.781 -64.5354 60.4518 15.2204 -66.1792 21.4147 109.244 -26.4381 -199.755 PRESSAVG: 3452000 -8.04034 9.03671 7.61711 9.03666 14.7902 8.68653 7.6171 8.68652 -3.21551 GPRESSAVG: 3452000 -8.31124 9.38141 7.91173 9.04657 14.6928 8.86854 7.52909 8.62322 -2.90452 TIMING: 3452000 CPU: 9095.22, 0.00260196/step Wall: 9095.22, 0.00260196/step, 4.73268 hours remaining, 211.511719 MB of memory in use. ENERGY: 3452000 665.2330 1914.7307 1837.8204 109.4221 -212436.7036 17862.7720 0.0000 0.0000 34581.3704 -155465.3550 299.3736 -190046.7254 -155371.1335 299.1391 -238.8444 -207.9048 562852.4790 1.1781 1.1590 LDB: ============= START OF LOAD BALANCING ============== 9099.37 LDB: ============== END OF LOAD BALANCING =============== 9099.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9099.37 LDB: ============= START OF LOAD BALANCING ============== 9099.63 LDB: Largest compute 5797 load 0.024250 is 20.2% of average load 0.120313 LDB: Average compute 0.001358 is 1.1% of average load 0.120313 LDB: TIME 9099.64 LOAD: AVG 0.120313 MAX 0.16871 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.805 MB LDB: TIME 9099.64 LOAD: AVG 0.120313 MAX 0.16871 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: TIME 9099.64 LOAD: AVG 0.120313 MAX 0.16871 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9099.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9099.64 PRESSURE: 3453000 73.1983 -157.563 -70.7555 -157.563 178.804 -31.6198 -70.7544 -31.6201 -84.9218 GPRESSURE: 3453000 148.854 -165.93 -95.1406 -132.324 176.421 -49.6177 4.60036 -10.6637 -59.5254 PRESSAVG: 3453000 -17.8199 -39.7456 6.95341 -39.7456 -13.892 6.56464 6.95345 6.56469 39.9099 GPRESSAVG: 3453000 -17.7502 -40.1111 6.9943 -39.7151 -13.5714 6.81588 7.13146 6.50219 39.7914 TIMING: 3453000 CPU: 9097.85, 0.00263688/step Wall: 9097.85, 0.00263688/step, 4.79547 hours remaining, 212.796875 MB of memory in use. ENERGY: 3453000 631.3964 1943.1414 1852.9190 101.7688 -212723.7039 18136.1090 0.0000 0.0000 34484.3179 -155574.0513 298.5334 -190058.3692 -155472.0626 300.2537 55.6937 88.5834 562076.0605 2.7327 2.8233 PRESSURE: 3454000 22.086 70.961 -118.53 70.9607 78.2347 -105.341 -118.529 -105.341 65.6183 GPRESSURE: 3454000 46.8626 44.7857 -71.102 109.206 89.8083 -160.954 -154.605 -101.874 119.341 PRESSAVG: 3454000 -0.516014 -19.4125 11.0495 -19.4125 -13.9909 1.76212 11.0495 1.7621 -0.948011 GPRESSAVG: 3454000 -0.480049 -19.6258 10.4783 -18.8499 -14.1166 1.68988 11.26 1.81222 -0.955969 TIMING: 3454000 CPU: 9100.46, 0.00260562/step Wall: 9100.46, 0.00260562/step, 4.73788 hours remaining, 212.996094 MB of memory in use. ENERGY: 3454000 616.6165 1888.8856 1857.3064 101.6151 -212965.4321 18119.2709 0.0000 0.0000 34581.8357 -155799.9018 299.3776 -190381.7375 -155704.8166 299.2910 55.3130 85.3372 562322.3333 -5.1516 -5.1842 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3455000 WRITING COORDINATES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3455000 -32.4141 197.724 38.9287 197.725 -290.568 -26.2899 38.9289 -26.2908 -48.5659 GPRESSURE: 3455000 44.9793 215.143 29.2319 161.276 -237.595 9.63999 65.1913 -8.10758 -75.0365 PRESSAVG: 3455000 -6.64194 16.5096 -17.2982 16.5095 -4.81651 -9.70029 -17.2982 -9.7003 0.449082 GPRESSAVG: 3455000 -6.62651 16.417 -16.8127 16.1801 -4.6691 -9.67333 -17.6594 -9.41286 0.273575 TIMING: 3455000 CPU: 9103.08, 0.00261785/step Wall: 9103.08, 0.00261785/step, 4.7594 hours remaining, 212.996094 MB of memory in use. ENERGY: 3455000 675.9766 1851.7959 1872.1344 102.3084 -212846.3889 18179.4447 0.0000 0.0000 34565.3847 -155599.3442 299.2352 -190164.7288 -155506.3031 298.7386 -123.8492 -89.2174 564204.4877 -3.6698 -3.6740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3455000 PRESSURE: 3456000 -66.8751 -57.4393 -187.584 -57.4398 6.13399 -44.4103 -187.583 -44.4085 -92.0152 GPRESSURE: 3456000 -50.573 -142.755 -149.227 -62.8448 -3.78697 -49.2215 -199.773 -54.2364 -2.81598 PRESSAVG: 3456000 2.06572 -38.4081 7.27906 -38.4081 -40.4045 12.156 7.27907 12.1561 23.3022 GPRESSAVG: 3456000 1.87975 -38.2021 7.20464 -38.3535 -40.5144 12.1237 7.21483 12.2147 23.4832 TIMING: 3456000 CPU: 9105.69, 0.00260943/step Wall: 9105.69, 0.00260943/step, 4.74337 hours remaining, 212.996094 MB of memory in use. ENERGY: 3456000 621.9743 1883.9878 1869.1501 108.8111 -212684.9639 18015.4557 0.0000 0.0000 34628.1235 -155557.4615 299.7783 -190185.5850 -155456.2556 299.6807 -50.9187 -19.0587 562871.9373 -5.0122 -5.0505 LDB: ============= START OF LOAD BALANCING ============== 9109.83 LDB: ============== END OF LOAD BALANCING =============== 9109.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9109.83 LDB: ============= START OF LOAD BALANCING ============== 9110.09 LDB: Largest compute 5797 load 0.022942 is 19.1% of average load 0.120345 LDB: Average compute 0.001360 is 1.1% of average load 0.120345 LDB: TIME 9110.1 LOAD: AVG 0.120345 MAX 0.165947 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 9110.1 LOAD: AVG 0.120345 MAX 0.165947 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: TIME 9110.1 LOAD: AVG 0.120345 MAX 0.165947 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: ============== END OF LOAD BALANCING =============== 9110.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9110.1 PRESSURE: 3457000 -1.99237 57.2074 224.287 57.2077 -130.297 -125.739 224.287 -125.739 -60.2435 GPRESSURE: 3457000 42.9933 90.9231 99.4505 54.3375 -141.052 -64.3017 243.71 -188.967 0.224669 PRESSAVG: 3457000 38.0936 6.90082 19.5268 6.90079 -10.1576 12.4659 19.5268 12.4659 -4.33374 GPRESSAVG: 3457000 37.7752 6.65127 19.1188 7.18976 -10.1422 12.3424 19.5574 12.4047 -4.17934 TIMING: 3457000 CPU: 9108.3, 0.00261595/step Wall: 9108.3, 0.00261595/step, 4.75449 hours remaining, 212.296875 MB of memory in use. ENERGY: 3457000 677.0147 1884.3644 1865.7735 129.4906 -213183.7716 18161.6287 0.0000 0.0000 34734.8944 -155730.6053 300.7027 -190465.4997 -155629.7754 299.1962 -64.1775 -32.6113 561020.7204 7.8674 7.8179 PRESSURE: 3458000 -137.586 54.709 101.407 54.7089 31.2018 12.2945 101.406 12.2925 -147.239 GPRESSURE: 3458000 -101.301 -11.0629 112.071 108.341 68.0711 26.9191 0.0733421 50.5048 -115.332 PRESSAVG: 3458000 16.519 -26.7904 27.1301 -26.7904 -15.4833 -20.0266 27.1301 -20.0266 1.85706 GPRESSAVG: 3458000 16.6671 -26.624 27.2631 -27.2343 -15.4139 -19.4489 27.2839 -20.3196 1.74486 TIMING: 3458000 CPU: 9110.91, 0.00260304/step Wall: 9110.91, 0.00260304/step, 4.7303 hours remaining, 212.296875 MB of memory in use. ENERGY: 3458000 650.6875 1940.1138 1851.7697 115.3822 -212484.2732 17917.6400 0.0000 0.0000 34363.1957 -155645.4844 297.4848 -190008.6800 -155558.0371 299.6143 -84.5410 -49.5206 562592.4473 0.9643 0.9993 PRESSURE: 3459000 -436.766 -3.81273 19.4048 -3.81479 -222.287 -40.4602 19.4055 -40.4605 -280.788 GPRESSURE: 3459000 -415.613 -8.17965 -108.074 -9.43323 -195.235 -56.766 89.9294 -133.738 -233.56 PRESSAVG: 3459000 -18.0915 -13.14 -9.39341 -13.14 -7.73739 -33.3334 -9.39341 -33.3334 22.7486 GPRESSAVG: 3459000 -18.1503 -13.1111 -9.76448 -13.068 -7.75373 -33.3953 -9.2513 -33.1481 22.5928 TIMING: 3459000 CPU: 9113.51, 0.00260875/step Wall: 9113.51, 0.00260875/step, 4.73996 hours remaining, 212.296875 MB of memory in use. ENERGY: 3459000 675.1734 1857.2389 1866.9408 105.6385 -212590.6193 17837.5179 0.0000 0.0000 34746.5891 -155501.5208 300.8039 -190248.1098 -155402.8373 299.7742 -313.2805 -281.4694 564472.7551 -1.0268 -1.1037 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3460000 WRITING COORDINATES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3460000 56.4949 -117.568 61.7021 -117.567 20.69 -184.139 61.7003 -184.139 121.811 GPRESSURE: 3460000 91.6059 -93.2454 75.6997 -123.813 75.1665 -142.684 34.5871 -228.072 140.844 PRESSAVG: 3460000 -7.75657 -1.72772 -8.35197 -1.72773 -10.3389 -15.0471 -8.35197 -15.0471 7.08959 GPRESSAVG: 3460000 -7.68387 -1.58307 -7.79833 -1.90688 -10.3039 -15.1718 -8.25838 -15.1547 6.86187 TIMING: 3460000 CPU: 9116.18, 0.00267064/step Wall: 9116.18, 0.00267064/step, 4.85166 hours remaining, 212.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460000 636.6940 1872.4445 1830.8125 106.2188 -213221.0036 18534.4774 0.0000 0.0000 34653.5457 -155586.8107 299.9984 -190240.3564 -155499.2643 299.0402 66.3320 102.5388 563058.5791 -3.6686 -3.7086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3460000 LDB: ============= START OF LOAD BALANCING ============== 9120.34 LDB: ============== END OF LOAD BALANCING =============== 9120.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9120.34 LDB: ============= START OF LOAD BALANCING ============== 9120.6 LDB: Largest compute 5797 load 0.022432 is 18.6% of average load 0.120321 LDB: Average compute 0.001358 is 1.1% of average load 0.120321 LDB: TIME 9120.6 LOAD: AVG 0.120321 MAX 0.165877 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 9120.6 LOAD: AVG 0.120321 MAX 0.165877 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: TIME 9120.6 LOAD: AVG 0.120321 MAX 0.165877 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9120.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9120.61 PRESSURE: 3461000 -27.498 16.9653 26.592 16.9645 132.914 28.8809 26.5907 28.8806 91.505 GPRESSURE: 3461000 14.8441 -86.7844 42.4062 45.5477 159.239 52.5835 -41.9403 19.5127 132.908 PRESSAVG: 3461000 -1.60702 -14.3087 10.3999 -14.3088 -8.77614 8.56818 10.3999 8.56816 10.7948 GPRESSAVG: 3461000 -1.62883 -14.2307 9.89973 -14.528 -8.86654 8.86756 10.0795 8.55043 10.9514 TIMING: 3461000 CPU: 9118.81, 0.00262845/step Wall: 9118.81, 0.00262845/step, 4.77429 hours remaining, 210.816406 MB of memory in use. ENERGY: 3461000 686.1318 1878.5470 1853.1648 103.3204 -213003.5927 18342.2552 0.0000 0.0000 34401.3405 -155738.8330 297.8150 -190140.1735 -155647.4939 299.2603 65.6404 102.3305 561367.9046 0.1372 0.1520 PRESSURE: 3462000 -46.7873 169.292 124.455 169.293 12.7494 70.0793 124.453 70.0786 -254.176 GPRESSURE: 3462000 -77.0619 104.794 -1.14156 123.97 86.9312 53.8758 171.117 155.851 -214.455 PRESSAVG: 3462000 0.0973041 3.00773 8.27311 3.00773 27.1425 -13.1985 8.27312 -13.1985 -15.287 GPRESSAVG: 3462000 -0.0536983 3.13658 8.05547 3.02503 27.1257 -13.8338 8.69816 -12.9129 -15.2964 TIMING: 3462000 CPU: 9121.43, 0.0026186/step Wall: 9121.43, 0.0026186/step, 4.75567 hours remaining, 210.816406 MB of memory in use. ENERGY: 3462000 631.8677 1871.6066 1861.7942 112.5516 -213051.5993 18297.2243 0.0000 0.0000 34547.7274 -155728.8276 299.0823 -190276.5550 -155628.5727 299.2658 -96.0713 -68.1953 562805.6969 3.9843 3.9252 PRESSURE: 3463000 70.7921 -121.116 -63.6954 -121.115 -361.726 -167.744 -63.6951 -167.745 -60.1568 GPRESSURE: 3463000 71.4277 -136.327 -60.4223 -155.247 -318.199 -283.991 -31.5144 -122.042 -6.02816 PRESSAVG: 3463000 7.44317 5.2442 21.7003 5.24421 -42.5393 7.40196 21.7003 7.40203 48.4887 GPRESSAVG: 3463000 7.35445 5.14408 21.825 5.4084 -42.6519 7.68072 21.469 7.45271 48.771 TIMING: 3463000 CPU: 9124.06, 0.00262898/step Wall: 9124.06, 0.00262898/step, 4.77379 hours remaining, 210.816406 MB of memory in use. ENERGY: 3463000 686.7489 1904.4695 1839.1544 105.6617 -213068.2158 18161.4957 0.0000 0.0000 34716.2156 -155654.4700 300.5409 -190370.6856 -155560.8603 299.2058 -117.0302 -84.2665 562629.3050 4.4642 4.4912 PRESSURE: 3464000 -229.756 20.6384 -80.1902 20.6396 -277.073 -44.0449 -80.1898 -44.0438 53.353 GPRESSURE: 3464000 -176.489 -17.4773 -53.1831 -31.3278 -239.262 -73.8874 -59.0241 39.0674 47.0947 PRESSAVG: 3464000 44.6094 11.8796 1.96529 11.8796 -18.3924 -4.1717 1.9653 -4.17169 -10.3512 GPRESSAVG: 3464000 44.9298 12.2466 1.40737 11.4934 -18.2866 -4.42809 2.37751 -4.33962 -10.7821 TIMING: 3464000 CPU: 9126.67, 0.00261249/step Wall: 9126.67, 0.00261249/step, 4.74313 hours remaining, 210.816406 MB of memory in use. ENERGY: 3464000 614.9536 1879.7128 1843.8692 102.9697 -212549.1215 17891.5879 0.0000 0.0000 34671.0384 -155544.9898 300.1498 -190216.0283 -155445.1995 299.6333 -151.1586 -122.8853 561494.8517 5.2886 5.2870 LDB: ============= START OF LOAD BALANCING ============== 9130.82 LDB: ============== END OF LOAD BALANCING =============== 9130.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9130.83 LDB: ============= START OF LOAD BALANCING ============== 9131.09 LDB: Largest compute 5798 load 0.022828 is 19.0% of average load 0.120255 LDB: Average compute 0.001360 is 1.1% of average load 0.120255 LDB: TIME 9131.09 LOAD: AVG 0.120255 MAX 0.168179 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 9131.09 LOAD: AVG 0.120255 MAX 0.168179 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: TIME 9131.09 LOAD: AVG 0.120255 MAX 0.168179 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9131.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9131.1 PRESSURE: 3465000 120.373 -144.312 14.9853 -144.311 93.4253 35.9581 14.9848 35.9585 -95.8025 GPRESSURE: 3465000 200.082 -134.034 48.3428 -29.7369 87.3094 -30.4194 30.1897 61.5305 -77.6833 PRESSAVG: 3465000 14.9529 19.4316 3.90708 19.4315 -30.1684 3.45715 3.90709 3.4572 -1.65157 GPRESSAVG: 3465000 14.9427 19.1872 4.05521 19.5959 -30.2744 2.88351 3.83363 3.63347 -1.56727 TIMING: 3465000 CPU: 9129.31, 0.00263463/step Wall: 9129.31, 0.00263463/step, 4.78259 hours remaining, 212.023438 MB of memory in use. ENERGY: 3465000 599.8333 1890.3399 1855.2449 111.9151 -212472.8929 18169.2543 0.0000 0.0000 34617.9417 -155228.3636 299.6902 -189846.3053 -155134.4864 299.1640 39.3318 69.9026 564270.5525 -5.6223 -5.6330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3465000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3465000 WRITING COORDINATES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3466000 -43.2199 38.2008 -38.1059 38.1985 86.5639 -66.0326 -38.1066 -66.0328 -99.3232 GPRESSURE: 3466000 -77.0296 29.1645 -65.7173 40.7177 166.506 -19.4387 -133.255 -162.699 -56.1709 PRESSAVG: 3466000 9.23866 25.5681 32.4674 25.5682 28.5905 -10.5262 32.4674 -10.5262 -35.7658 GPRESSAVG: 3466000 9.11915 25.9657 32.7786 25.3628 28.2009 -9.78173 32.1926 -10.7094 -35.5435 TIMING: 3466000 CPU: 9131.95, 0.0026446/step Wall: 9131.95, 0.0026446/step, 4.79995 hours remaining, 212.226562 MB of memory in use. ENERGY: 3466000 640.8062 1893.0010 1866.9426 111.9104 -212914.9203 18225.7291 0.0000 0.0000 34467.9437 -155708.5872 298.3916 -190176.5309 -155614.5417 299.3815 -18.6597 11.1019 563476.4337 0.6878 0.5922 PRESSURE: 3467000 221.42 -103.602 97.0542 -103.6 65.8879 -53.31 97.0539 -53.311 -417.026 GPRESSURE: 3467000 268.377 -226.526 95.6435 -34.0763 91.8235 -116.053 47.9581 41.462 -380.973 PRESSAVG: 3467000 7.10416 -28.0801 7.63052 -28.08 -9.69769 -39.5908 7.63054 -39.5908 4.35185 GPRESSAVG: 3467000 7.08213 -28.6262 7.41521 -27.2818 -9.39313 -39.6364 7.84144 -39.9114 4.27536 TIMING: 3467000 CPU: 9134.56, 0.00260977/step Wall: 9134.56, 0.00260977/step, 4.73601 hours remaining, 212.226562 MB of memory in use. ENERGY: 3467000 603.8760 1838.3651 1856.3938 107.3151 -213111.7833 18213.3678 0.0000 0.0000 34563.8190 -155928.6466 299.2216 -190492.4656 -155838.5429 298.7039 -43.2394 -6.9242 563078.8154 0.5861 0.6548 PRESSURE: 3468000 -181.094 -44.1249 -54.8903 -44.1258 -37.3077 9.11193 -54.8906 9.11167 79.6937 GPRESSURE: 3468000 -131.441 -30.7161 8.33479 -56.1383 -39.1315 4.6187 -65.8659 1.34302 131.847 PRESSAVG: 3468000 -10.272 -1.96336 28.0771 -1.96336 37.9895 25.1339 28.0771 25.1338 -20.6506 GPRESSAVG: 3468000 -10.5119 -1.84694 28.3319 -2.60762 38.3959 25.0869 27.7622 25.3791 -20.7422 TIMING: 3468000 CPU: 9137.18, 0.00261608/step Wall: 9137.18, 0.00261608/step, 4.74674 hours remaining, 212.226562 MB of memory in use. ENERGY: 3468000 616.9800 1889.5844 1838.5610 110.8130 -213178.3506 18306.8319 0.0000 0.0000 34730.5045 -155685.0758 300.6646 -190415.5803 -155586.4840 298.6493 -46.2361 -12.9084 563267.2370 2.3556 2.3806 LDB: ============= START OF LOAD BALANCING ============== 9141.33 LDB: ============== END OF LOAD BALANCING =============== 9141.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9141.33 LDB: ============= START OF LOAD BALANCING ============== 9141.59 LDB: Largest compute 5797 load 0.022824 is 19.0% of average load 0.120290 LDB: Average compute 0.001355 is 1.1% of average load 0.120290 LDB: TIME 9141.59 LOAD: AVG 0.12029 MAX 0.168468 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 9141.59 LOAD: AVG 0.12029 MAX 0.168468 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: TIME 9141.59 LOAD: AVG 0.12029 MAX 0.168468 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9141.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9141.6 PRESSURE: 3469000 -3.11284 81.7454 89.7052 81.7459 -104.103 -39.0916 89.7045 -39.0923 11.0135 GPRESSURE: 3469000 92.7579 191.824 65.1352 77.6145 -81.7432 -47.3759 113.599 -30.8058 -6.45658 PRESSAVG: 3469000 -9.16521 -15.3046 9.11101 -15.3047 5.0175 -0.616121 9.11099 -0.616093 18.3309 GPRESSAVG: 3469000 -8.96505 -15.2785 8.67515 -15.1051 4.48857 -0.818059 9.6295 -0.632635 18.4626 TIMING: 3469000 CPU: 9139.81, 0.00262694/step Wall: 9139.81, 0.00262694/step, 4.7657 hours remaining, 212.039062 MB of memory in use. ENERGY: 3469000 601.4954 1955.7924 1845.1457 111.1483 -213131.7940 18193.2215 0.0000 0.0000 34853.1674 -155571.8232 301.7265 -190424.9906 -155479.6330 299.8278 -32.0674 1.5194 562418.0933 4.7277 4.6620 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3470000 WRITING COORDINATES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3470000 -25.3207 -33.6159 -105.978 -33.6151 366.668 45.8315 -105.977 45.8313 -427.018 GPRESSURE: 3470000 15.3157 -16.6795 -132.274 -82.7435 431.319 -48.4445 -127.46 -38.4894 -427.289 PRESSAVG: 3470000 -0.812666 45.261 -14.6929 45.261 17.5421 42.3061 -14.6928 42.3062 -7.28449 GPRESSAVG: 3470000 -0.996823 44.8477 -14.5935 45.6457 17.7058 42.1409 -15.0013 42.4165 -7.01569 TIMING: 3470000 CPU: 9142.44, 0.00263068/step Wall: 9142.44, 0.00263068/step, 4.77176 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470000 609.1816 1902.1641 1847.0369 106.0719 -212705.3370 18083.7408 0.0000 0.0000 34593.8780 -155563.2637 299.4819 -190157.1417 -155465.1825 299.4157 -28.5571 6.4489 562422.3359 3.1483 3.2311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3470000 PRESSURE: 3471000 225.473 -47.2044 34.1143 -47.2039 218.173 -118.814 34.1144 -118.813 -4.70329 GPRESSURE: 3471000 274.454 -176.611 -9.27244 1.43091 187.068 -14.5299 7.20818 -204.546 92.6604 PRESSAVG: 3471000 15.5745 7.06764 14.6393 7.06763 -7.9627 -20.0179 14.6394 -20.0179 -8.8676 GPRESSAVG: 3471000 15.1871 6.82554 14.5878 7.26149 -8.09651 -19.7192 14.9551 -20.1031 -8.51571 TIMING: 3471000 CPU: 9145.04, 0.00260608/step Wall: 9145.04, 0.00260608/step, 4.72642 hours remaining, 212.039062 MB of memory in use. ENERGY: 3471000 627.0956 1919.4185 1832.7407 113.4591 -213018.9346 18262.8690 0.0000 0.0000 34440.7238 -155822.6279 298.1560 -190263.3517 -155727.4338 299.1589 146.3143 184.7273 560205.0323 -0.4186 -0.4750 PRESSURE: 3472000 -139.756 80.9277 63.1537 80.9281 61.2255 -54.0228 63.1541 -54.0232 -3.91839 GPRESSURE: 3472000 -140.603 58.3754 58.5417 31.5394 125.307 -62.5028 35.9339 -55.389 34.2583 PRESSAVG: 3472000 -18.8731 6.3393 12.4333 6.33931 18.811 -12.9184 12.4334 -12.9184 -2.39985 GPRESSAVG: 3472000 -18.8042 6.74405 12.2736 6.14404 18.7478 -12.8656 12.7453 -13.4206 -2.47483 TIMING: 3472000 CPU: 9147.65, 0.00260716/step Wall: 9147.65, 0.00260716/step, 4.72765 hours remaining, 212.039062 MB of memory in use. ENERGY: 3472000 635.6779 1926.9494 1846.7634 116.5882 -213290.9467 18255.5357 0.0000 0.0000 34198.9721 -156310.4599 296.0631 -190509.4321 -156211.1784 298.3626 -27.4829 6.3207 562422.3560 -0.8207 -0.8437 LDB: ============= START OF LOAD BALANCING ============== 9151.8 LDB: ============== END OF LOAD BALANCING =============== 9151.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9151.8 LDB: ============= START OF LOAD BALANCING ============== 9152.06 LDB: Largest compute 5797 load 0.024005 is 19.9% of average load 0.120372 LDB: Average compute 0.001357 is 1.1% of average load 0.120372 LDB: TIME 9152.06 LOAD: AVG 0.120372 MAX 0.167468 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 9152.06 LOAD: AVG 0.120372 MAX 0.167468 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 9152.06 LOAD: AVG 0.120372 MAX 0.167468 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9152.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9152.07 PRESSURE: 3473000 -127.26 -26.3496 -56.8291 -26.3504 -131.987 140.878 -56.8281 140.88 -239.459 GPRESSURE: 3473000 -75.8014 -12.6689 6.85558 -130.842 -117.535 135.969 -70.3022 74.9322 -198.71 PRESSAVG: 3473000 -14.6936 15.9878 26.3828 15.9878 -4.0342 10.0473 26.3827 10.0473 34.9319 GPRESSAVG: 3473000 -14.7388 16.3688 26.5873 16.1102 -4.12322 10.1536 26.0784 10.4269 35.0261 TIMING: 3473000 CPU: 9150.27, 0.00262231/step Wall: 9150.27, 0.00262231/step, 4.7544 hours remaining, 210.812500 MB of memory in use. ENERGY: 3473000 673.0282 1871.9591 1860.5910 107.9433 -212902.5732 17852.4892 0.0000 0.0000 34427.3423 -156109.2201 298.0401 -190536.5624 -156008.5478 297.9987 -166.2354 -130.6822 561637.7147 5.4014 5.3880 PRESSURE: 3474000 279.648 83.7376 119.48 83.738 -55.5707 203.317 119.48 203.317 -146.067 GPRESSURE: 3474000 265.499 88.4222 71.3446 72.1985 -21.476 292.755 155.081 128.313 -67.6333 PRESSAVG: 3474000 27.9687 -11.2061 -13.6653 -11.2061 -37.2719 3.35581 -13.6653 3.35578 12.8974 GPRESSAVG: 3474000 28.0346 -11.35 -13.6061 -11.404 -37.028 3.02371 -13.8311 3.68314 12.5206 TIMING: 3474000 CPU: 9152.88, 0.00260884/step Wall: 9152.88, 0.00260884/step, 4.72925 hours remaining, 210.812500 MB of memory in use. ENERGY: 3474000 668.2358 1919.2322 1868.5544 115.3039 -213306.1136 18298.5572 0.0000 0.0000 34631.6171 -155804.6131 299.8086 -190436.2302 -155701.8720 299.0755 26.0036 58.7967 561916.0326 1.1981 1.1757 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3475000 WRITING COORDINATES TO RESTART FILE AT STEP 3475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3475000 93.9179 -167.265 -0.824675 -167.264 -400.419 170.7 -0.82508 170.699 121.431 GPRESSURE: 3475000 113.97 -124.99 32.226 -173.08 -361.369 113.461 -67.5497 163.249 165.301 PRESSAVG: 3475000 31.9264 -6.22742 -0.635741 -6.22746 -5.34844 1.89876 -0.635733 1.89872 -40.9686 GPRESSAVG: 3475000 31.9913 -5.94371 -0.947456 -5.98028 -5.54704 2.0945 -0.926378 1.38016 -40.9393 TIMING: 3475000 CPU: 9155.55, 0.00266875/step Wall: 9155.55, 0.00266875/step, 4.8371 hours remaining, 210.812500 MB of memory in use. ENERGY: 3475000 612.4051 1922.9900 1842.3668 115.5141 -212677.0605 18005.4705 0.0000 0.0000 34488.6002 -155689.7138 298.5705 -190178.3140 -155588.5319 299.3876 -61.6899 -27.3659 561474.2202 -4.7969 -4.8317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3475000 PRESSURE: 3476000 105.725 158.331 -98.04 158.331 274.388 184.341 -98.0403 184.34 -253.872 GPRESSURE: 3476000 166.348 48.9995 -29.7431 153.601 249.147 176.693 -102.364 151.256 -190.13 PRESSAVG: 3476000 -31.3822 -11.5565 -2.80998 -11.5564 46.648 -12.3728 -2.80995 -12.3728 -2.57302 GPRESSAVG: 3476000 -31.116 -11.6687 -2.77256 -11.598 46.7477 -12.0793 -2.61873 -12.0882 -2.61623 TIMING: 3476000 CPU: 9158.17, 0.00261705/step Wall: 9158.17, 0.00261705/step, 4.74268 hours remaining, 210.812500 MB of memory in use. ENERGY: 3476000 643.9879 1880.1681 1869.7628 109.6939 -212885.4230 18066.9294 0.0000 0.0000 34557.6052 -155757.2756 299.1678 -190314.8809 -155666.0861 299.2778 42.0805 75.1218 561015.6822 4.2309 4.3385 LDB: ============= START OF LOAD BALANCING ============== 9162.32 LDB: ============== END OF LOAD BALANCING =============== 9162.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9162.32 LDB: ============= START OF LOAD BALANCING ============== 9162.58 LDB: Largest compute 5796 load 0.024003 is 20.0% of average load 0.120303 LDB: Average compute 0.001364 is 1.1% of average load 0.120303 LDB: TIME 9162.58 LOAD: AVG 0.120303 MAX 0.166957 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.637 MB LDB: TIME 9162.58 LOAD: AVG 0.120303 MAX 0.166957 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: TIME 9162.58 LOAD: AVG 0.120303 MAX 0.166957 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9162.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9162.59 PRESSURE: 3477000 -22.193 53.2771 128.454 53.2769 -69.5769 -110.199 128.454 -110.198 43.5776 GPRESSURE: 3477000 3.0014 87.389 117.942 46.4427 -24.9894 -99.0087 75.2862 -129.794 81.2549 PRESSAVG: 3477000 57.2409 22.4123 20.2936 22.4123 -1.3845 -3.5041 20.2936 -3.50411 -38.31 GPRESSAVG: 3477000 57.326 21.9996 20.8391 22.6662 -1.35977 -3.45966 20.7706 -3.5382 -38.2509 TIMING: 3477000 CPU: 9160.79, 0.00262622/step Wall: 9160.79, 0.00262622/step, 4.75857 hours remaining, 210.304688 MB of memory in use. ENERGY: 3477000 665.9125 1872.8901 1851.7819 101.4847 -213364.0124 18270.7181 0.0000 0.0000 34732.6777 -155868.5476 300.6835 -190601.2252 -155768.7427 299.0530 -16.0641 19.7556 560290.3008 5.8488 5.9051 PRESSURE: 3478000 -22.4956 13.8433 1.7582 13.8437 111.933 -138.944 1.75744 -138.944 184.722 GPRESSURE: 3478000 4.39498 127.075 -8.59757 -21.9576 108.849 -93.4759 -27.4157 -140.693 261.278 PRESSAVG: 3478000 12.2704 12.0519 13.739 12.0519 0.993398 -12.2669 13.739 -12.267 -32.8675 GPRESSAVG: 3478000 12.2267 12.246 13.6204 11.6856 0.94122 -12.1366 13.3049 -12.3101 -32.7647 TIMING: 3478000 CPU: 9163.4, 0.00260327/step Wall: 9163.4, 0.00260327/step, 4.71626 hours remaining, 210.304688 MB of memory in use. ENERGY: 3478000 636.3874 1846.0260 1841.2671 101.2882 -213466.6305 18514.3362 0.0000 0.0000 34662.0612 -155865.2644 300.0721 -190527.3257 -155776.9151 299.1299 91.3865 124.8406 562415.1854 -6.5346 -6.5323 PRESSURE: 3479000 81.9237 57.247 -94.1111 57.2476 -32.3574 83.9653 -94.1103 83.9646 24.1617 GPRESSURE: 3479000 145.616 60.4741 -41.3958 50.6698 -5.45986 52.5882 -109.349 7.03258 35.6704 PRESSAVG: 3479000 -3.00769 7.55706 -3.18946 7.55708 -9.63929 -5.48269 -3.18949 -5.48271 8.03419 GPRESSAVG: 3479000 -3.31526 7.86086 -3.45289 7.50596 -9.40909 -5.69199 -3.01072 -5.70096 7.9971 TIMING: 3479000 CPU: 9166, 0.0026057/step Wall: 9166, 0.0026057/step, 4.71993 hours remaining, 210.304688 MB of memory in use. ENERGY: 3479000 656.5535 1875.8928 1887.3011 102.1458 -212996.5955 18339.2800 0.0000 0.0000 34483.5789 -155651.8435 298.5270 -190135.4224 -155557.0489 298.9714 24.5760 58.6088 563685.9480 -1.5376 -1.5758 PRESSURE: 3480000 -103.07 116.547 20.9785 116.548 61.7695 -43.4849 20.9783 -43.4851 152.833 GPRESSURE: 3480000 -76.518 146.767 1.18758 147.097 92.5781 -9.29904 20.8857 -113.126 191.963 PRESSAVG: 3480000 -3.37235 3.10427 -3.60218 3.10428 -18.492 18.2536 -3.60218 18.2536 33.6846 GPRESSAVG: 3480000 -3.30315 2.88993 -3.64411 3.11141 -18.3134 18.036 -3.65904 18.6634 33.4144 TIMING: 3480000 CPU: 9168.61, 0.00260518/step Wall: 9168.61, 0.00260518/step, 4.71828 hours remaining, 210.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480000 602.5809 1961.8603 1848.9435 103.3863 -213162.0309 18310.2306 0.0000 0.0000 34491.5394 -155843.4899 298.5959 -190335.0292 -155747.1397 299.0880 37.1777 69.3410 561581.9348 3.9401 3.9326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3480000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3480000 WRITING COORDINATES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9172.81 LDB: ============== END OF LOAD BALANCING =============== 9172.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9172.81 LDB: ============= START OF LOAD BALANCING ============== 9173.07 LDB: Largest compute 5796 load 0.023911 is 19.9% of average load 0.120233 LDB: Average compute 0.001364 is 1.1% of average load 0.120233 LDB: TIME 9173.08 LOAD: AVG 0.120233 MAX 0.167036 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 9173.08 LOAD: AVG 0.120233 MAX 0.167036 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.754 MB LDB: TIME 9173.08 LOAD: AVG 0.120233 MAX 0.167036 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.754 MB LDB: ============== END OF LOAD BALANCING =============== 9173.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9173.08 PRESSURE: 3481000 26.0599 -42.2704 -31.6386 -42.2702 15.3559 40.2481 -31.638 40.2474 -323.978 GPRESSURE: 3481000 26.8919 -100.33 -4.86823 -66.9065 64.4917 78.2521 -48.416 97.5928 -279.386 PRESSAVG: 3481000 -6.62983 41.5906 12.911 41.5906 -2.4084 14.889 12.911 14.889 12.3807 GPRESSAVG: 3481000 -6.44755 41.2155 12.6736 41.3351 -2.77953 15.1772 13.3109 14.9975 12.4508 TIMING: 3481000 CPU: 9171.28, 0.00267564/step Wall: 9171.28, 0.00267564/step, 4.84513 hours remaining, 210.757812 MB of memory in use. ENERGY: 3481000 647.9144 1953.7380 1855.3426 119.6754 -212886.6704 18151.6139 0.0000 0.0000 34382.4958 -155775.8903 297.6519 -190158.3861 -155682.3065 298.8611 -94.1874 -62.6674 561209.3552 1.1142 1.0746 PRESSURE: 3482000 24.6496 94.1191 -23.167 94.119 23.9266 8.71413 -23.1672 8.71425 -8.05857 GPRESSURE: 3482000 36.9243 105.543 33.7472 77.9192 47.2834 65.1669 -48.9019 23.9773 52.0448 PRESSAVG: 3482000 -23.5781 -10.4282 -33.9832 -10.4282 11.4407 -8.7411 -33.9832 -8.74111 17.5331 GPRESSAVG: 3482000 -23.7741 -10.5338 -33.2509 -10.1349 11.7551 -8.55499 -34.6816 -8.97161 17.5646 TIMING: 3482000 CPU: 9173.89, 0.00260445/step Wall: 9173.89, 0.00260445/step, 4.7155 hours remaining, 210.757812 MB of memory in use. ENERGY: 3482000 663.5256 1906.8796 1822.3181 119.9131 -212715.5867 18061.4359 0.0000 0.0000 34525.7296 -155615.7847 298.8919 -190141.5143 -155519.1506 299.2398 13.5059 45.4175 561784.1267 1.7986 1.8485 PRESSURE: 3483000 -86.2159 -62.9127 22.341 -62.9135 250.972 71.865 22.3414 71.8641 -205.538 GPRESSURE: 3483000 -60.9702 -24.2154 -68.5371 -36.4779 298.017 59.4858 111.662 129.353 -186.488 PRESSAVG: 3483000 -10.0571 18.0782 -47.795 18.0782 -19.2803 -1.38194 -47.795 -1.38198 28.8806 GPRESSAVG: 3483000 -9.82029 18.1376 -47.8281 18.0327 -19.2779 -1.48969 -47.781 -1.12347 28.5421 TIMING: 3483000 CPU: 9176.49, 0.00259846/step Wall: 9176.49, 0.00259846/step, 4.70393 hours remaining, 210.757812 MB of memory in use. ENERGY: 3483000 608.5558 1848.2691 1849.5580 108.0368 -212733.7489 18102.1457 0.0000 0.0000 34606.2356 -155610.9478 299.5888 -190217.1835 -155515.9794 299.4581 -13.5940 16.8531 562164.9748 -0.1523 -0.1854 PRESSURE: 3484000 -3.26382 117.01 201.651 117.008 -58.4344 -40.3176 201.652 -40.3174 -27.5415 GPRESSURE: 3484000 -68.6578 25.7948 204.643 136.459 58.4021 10.9105 188.764 -90.0318 1.93715 PRESSAVG: 3484000 8.74776 0.390245 19.9827 0.390275 -30.4575 -29.2898 19.9827 -29.2898 15.5064 GPRESSAVG: 3484000 8.99924 0.863898 20.3255 0.0220645 -30.3715 -29.0045 19.8495 -29.5667 15.3497 TIMING: 3484000 CPU: 9179.09, 0.00260493/step Wall: 9179.09, 0.00260493/step, 4.71493 hours remaining, 210.757812 MB of memory in use. ENERGY: 3484000 641.4517 1908.3539 1826.2835 95.0828 -212758.8764 18115.4040 0.0000 0.0000 34634.8640 -155537.4364 299.8367 -190172.3004 -155438.0315 299.4226 -29.7466 -2.7729 562075.9362 -2.0678 -2.0075 LDB: ============= START OF LOAD BALANCING ============== 9183.24 LDB: ============== END OF LOAD BALANCING =============== 9183.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9183.24 LDB: ============= START OF LOAD BALANCING ============== 9183.5 LDB: Largest compute 5796 load 0.024222 is 20.1% of average load 0.120432 LDB: Average compute 0.001358 is 1.1% of average load 0.120432 LDB: TIME 9183.5 LOAD: AVG 0.120432 MAX 0.167005 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 9183.5 LOAD: AVG 0.120432 MAX 0.167005 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: TIME 9183.5 LOAD: AVG 0.120432 MAX 0.167005 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9183.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9183.51 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3485000 WRITING COORDINATES TO RESTART FILE AT STEP 3485000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3485000 -147.416 -66.1191 158.755 -66.1194 -110.089 -200.411 158.753 -200.411 25.3699 GPRESSURE: 3485000 -97.7688 -95.1525 183.006 -62.5449 -73.0047 -129.644 90.3022 -161.434 31.7534 PRESSAVG: 3485000 -3.29912 28.3149 5.70315 28.3149 17.904 -34.7822 5.70313 -34.7821 1.61099 GPRESSAVG: 3485000 -3.30713 28.2592 5.34024 28.352 17.6914 -34.7639 6.19335 -34.7543 1.73097 TIMING: 3485000 CPU: 9181.72, 0.00262802/step Wall: 9181.72, 0.00262802/step, 4.75598 hours remaining, 211.726562 MB of memory in use. ENERGY: 3485000 650.5947 1861.0723 1846.7200 126.4360 -212818.5468 18069.0066 0.0000 0.0000 34757.0998 -155507.6175 300.8949 -190264.7172 -155407.5519 300.1733 -77.3784 -46.3401 563044.3270 5.4053 5.3717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3485000 WRITING VELOCITIES TO RESTART FILE AT STEP 3485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3486000 106.94 -46.8693 35.6795 -46.8687 265.486 72.1566 35.6802 72.1552 -82.7291 GPRESSURE: 3486000 129.346 -1.02984 20.8451 -77.5734 325.293 58.0074 32.6628 -21.1169 -55.6853 PRESSAVG: 3486000 43.2927 -1.54932 23.0935 -1.54928 -25.5762 4.91228 23.0935 4.91228 -2.57408 GPRESSAVG: 3486000 43.3371 -1.91913 22.9035 -1.36529 -25.6453 4.7781 22.3587 5.16043 -2.66792 TIMING: 3486000 CPU: 9184.33, 0.00261359/step Wall: 9184.33, 0.00261359/step, 4.72915 hours remaining, 211.726562 MB of memory in use. ENERGY: 3486000 647.1442 1855.5143 1852.0884 110.4330 -213149.3677 18407.1192 0.0000 0.0000 34463.4368 -155813.6318 298.3526 -190277.0686 -155723.3333 299.4026 96.5655 132.9845 561769.5997 5.0475 5.0080 PRESSURE: 3487000 -83.3763 -87.2066 39.6451 -87.2072 -229.465 5.99741 39.6465 5.99705 -214.633 GPRESSURE: 3487000 0.916584 -131.308 67.5282 -66.6765 -197.24 46.3876 -78.1583 -24.8285 -236.608 PRESSAVG: 3487000 -4.99856 -12.5518 0.992333 -12.5518 -12.6257 15.1268 0.992325 15.1268 3.57619 GPRESSAVG: 3487000 -5.16363 -12.5443 1.25949 -12.789 -12.6044 14.9073 1.28255 15.1334 3.62986 TIMING: 3487000 CPU: 9186.94, 0.00260403/step Wall: 9186.94, 0.00260403/step, 4.71113 hours remaining, 211.726562 MB of memory in use. ENERGY: 3487000 659.0586 1912.4552 1822.5655 93.7801 -213155.9480 18156.2949 0.0000 0.0000 34569.8942 -155941.8995 299.2742 -190511.7936 -155849.1176 298.8065 -175.8249 -144.3106 562500.0723 -4.6827 -4.7127 PRESSURE: 3488000 -37.6479 -33.1691 -41.6252 -33.1697 -187.714 127.229 -41.6255 127.229 15.9218 GPRESSURE: 3488000 -23.0395 -29.072 -73.9075 -53.2221 -136.333 52.8394 25.8084 132.442 42.2701 PRESSAVG: 3488000 -2.84014 12.7377 -21.3409 12.7377 17.0343 -10.3712 -21.3408 -10.3712 -14.4676 GPRESSAVG: 3488000 -3.00671 12.4869 -20.8992 12.8742 17.1523 -10.2307 -21.4072 -10.4182 -14.3499 TIMING: 3488000 CPU: 9189.54, 0.00260575/step Wall: 9189.54, 0.00260575/step, 4.71352 hours remaining, 211.726562 MB of memory in use. ENERGY: 3488000 659.1646 1882.7271 1851.0170 111.4505 -213100.0335 18270.2351 0.0000 0.0000 34666.6129 -155658.8263 300.1115 -190325.4392 -155562.4129 299.2853 -69.8135 -39.0343 562652.1691 -0.0911 -0.0681 LDB: ============= START OF LOAD BALANCING ============== 9193.68 LDB: ============== END OF LOAD BALANCING =============== 9193.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9193.69 LDB: ============= START OF LOAD BALANCING ============== 9193.95 LDB: Largest compute 5796 load 0.023614 is 19.6% of average load 0.120338 LDB: Average compute 0.001354 is 1.1% of average load 0.120338 LDB: TIME 9193.95 LOAD: AVG 0.120338 MAX 0.167227 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 9193.95 LOAD: AVG 0.120338 MAX 0.167227 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: TIME 9193.95 LOAD: AVG 0.120338 MAX 0.167227 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9193.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9193.96 PRESSURE: 3489000 249.8 18.7801 53.1468 18.7797 114.93 174.121 53.1471 174.122 -61.5021 GPRESSURE: 3489000 234.167 64.9767 32.811 -40.8858 113.743 34.6349 79.896 195.043 69.297 PRESSAVG: 3489000 11.4293 3.94086 17.4271 3.94085 3.59776 29.8657 17.4271 29.8658 -21.6057 GPRESSAVG: 3489000 11.7236 4.29114 16.7479 3.68439 3.24116 29.9244 17.6916 29.5245 -21.4207 TIMING: 3489000 CPU: 9192.15, 0.00261319/step Wall: 9192.15, 0.00261319/step, 4.72624 hours remaining, 210.554688 MB of memory in use. ENERGY: 3489000 631.9112 1881.2281 1838.4239 111.4314 -213378.9400 18387.3969 0.0000 0.0000 34671.2521 -155857.2965 300.1517 -190528.5486 -155760.3009 299.1051 101.0761 139.0689 560993.1624 -2.1929 -2.1520 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3490000 WRITING COORDINATES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3490000 114.406 8.8329 73.4848 8.83232 55.5328 149.301 73.4848 149.303 45.2593 GPRESSURE: 3490000 119.807 44.8304 56.5186 -48.802 145.412 180.997 52.533 107.62 40.0972 PRESSAVG: 3490000 36.9864 -6.91782 5.11947 -6.91781 -55.7727 39.2521 5.11945 39.2521 6.93762 GPRESSAVG: 3490000 36.8515 -6.9795 5.12535 -7.10551 -55.1669 39.1561 5.43077 39.5034 6.61554 TIMING: 3490000 CPU: 9194.81, 0.00265949/step Wall: 9194.81, 0.00265949/step, 4.80925 hours remaining, 210.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490000 597.2640 1953.2132 1842.0084 106.1386 -213279.4546 18271.8381 0.0000 0.0000 34692.9999 -155815.9925 300.3400 -190508.9924 -155719.1976 298.8286 71.7327 101.7721 562867.7951 -3.9495 -3.8999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3490000 WRITING VELOCITIES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3491000 -88.5934 -68.9248 157.151 -68.9263 -75.2081 42.1203 157.15 42.1215 -197.121 GPRESSURE: 3491000 -57.1578 33.5873 132.235 -133.501 -69.3599 57.3006 159.948 23.3765 -145.817 PRESSAVG: 3491000 13.8516 -17.0205 -2.24078 -17.0205 -29.3767 10.8214 -2.24079 10.8214 11.4959 GPRESSAVG: 3491000 13.4895 -17.2224 -2.01869 -17.1233 -29.5701 10.7707 -2.64628 10.7315 11.8819 TIMING: 3491000 CPU: 9197.42, 0.00261067/step Wall: 9197.42, 0.00261067/step, 4.72024 hours remaining, 210.679688 MB of memory in use. ENERGY: 3491000 699.0494 1909.5291 1831.6139 96.5922 -213134.3436 18178.0776 0.0000 0.0000 34570.3117 -155849.1697 299.2778 -190419.4814 -155753.8552 299.1242 -120.3074 -90.7783 561453.7727 -1.3431 -1.3996 PRESSURE: 3492000 -179.114 122.033 66.9313 122.032 56.4363 -35.1046 66.9314 -35.1044 182.154 GPRESSURE: 3492000 -79.6303 144.258 174.972 92.4509 55.3895 -90.1161 -38.9547 -45.7936 173.989 PRESSAVG: 3492000 -22.9055 -9.43335 29.6847 -9.43338 28.7218 -21.9044 29.6847 -21.9044 -14.2634 GPRESSAVG: 3492000 -22.4303 -9.08094 29.6463 -9.5885 28.6259 -22.3555 29.8315 -21.7017 -14.6004 TIMING: 3492000 CPU: 9200.03, 0.00260069/step Wall: 9200.03, 0.00260069/step, 4.70146 hours remaining, 210.679688 MB of memory in use. ENERGY: 3492000 668.1841 1932.7648 1811.6118 101.6396 -213351.5349 18308.8861 0.0000 0.0000 34528.5603 -155999.8881 298.9164 -190528.4484 -155898.8064 297.8744 19.8254 49.9160 561579.4609 -2.8157 -2.8016 LDB: ============= START OF LOAD BALANCING ============== 9204.17 LDB: ============== END OF LOAD BALANCING =============== 9204.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9204.17 LDB: ============= START OF LOAD BALANCING ============== 9204.44 LDB: Largest compute 5796 load 0.024863 is 20.7% of average load 0.120346 LDB: Average compute 0.001360 is 1.1% of average load 0.120346 LDB: TIME 9204.44 LOAD: AVG 0.120346 MAX 0.165451 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 9204.44 LOAD: AVG 0.120346 MAX 0.165451 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 9204.44 LOAD: AVG 0.120346 MAX 0.165451 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: ============== END OF LOAD BALANCING =============== 9204.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9204.45 PRESSURE: 3493000 -160.594 -0.893748 6.55261 -0.894008 38.0554 -53.4976 6.5522 -53.4975 -48.9902 GPRESSURE: 3493000 -128.57 12.489 38.9068 -34.2765 44.6859 -23.8922 -51.7021 -100.646 12.6156 PRESSAVG: 3493000 -47.7837 1.31995 28.2662 1.31993 14.8096 -6.98803 28.2662 -6.98795 29.6429 GPRESSAVG: 3493000 -47.7502 0.932893 28.1843 1.51234 14.6876 -7.04915 27.8512 -7.12533 29.6745 TIMING: 3493000 CPU: 9202.64, 0.00261384/step Wall: 9202.64, 0.00261384/step, 4.72452 hours remaining, 211.449219 MB of memory in use. ENERGY: 3493000 611.2586 1944.1730 1823.4454 103.2111 -213186.9126 18093.0581 0.0000 0.0000 34362.8940 -156248.8724 297.4822 -190611.7663 -156147.2293 298.0051 -57.1761 -23.7560 561267.2111 -1.1104 -1.1293 PRESSURE: 3494000 181.38 42.8514 -112.233 42.8512 -241.094 -173.43 -112.233 -173.43 -14.9578 GPRESSURE: 3494000 177.052 50.2443 -117.252 12.9667 -192.459 -116.368 -196.154 -206.727 48.69 PRESSAVG: 3494000 3.74167 24.8025 -36.3834 24.8025 -9.08875 7.18929 -36.3834 7.18934 12.6422 GPRESSAVG: 3494000 3.53128 24.8595 -36.5429 24.4352 -8.88837 7.78782 -35.7673 7.26803 12.4711 TIMING: 3494000 CPU: 9205.24, 0.00259626/step Wall: 9205.24, 0.00259626/step, 4.69202 hours remaining, 211.648438 MB of memory in use. ENERGY: 3494000 664.1066 1887.7896 1857.7740 103.0670 -213508.6445 18361.2550 0.0000 0.0000 34540.1627 -156094.4896 299.0168 -190634.6522 -156002.0393 298.0287 -24.8906 11.0942 562846.3807 2.4317 2.3713 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3495000 WRITING COORDINATES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3495000 2.07171 -87.8382 -7.41055 -87.8386 -71.5424 -131.368 -7.41013 -131.367 5.02107 GPRESSURE: 3495000 50.432 -132.189 17.0865 -130.838 -60.6018 -105.723 -29.5898 -168.754 51.7739 PRESSAVG: 3495000 13.0217 -15.305 -14.5277 -15.305 -30.0724 -25.9253 -14.5278 -25.9253 10.052 GPRESSAVG: 3495000 13.2887 -15.7987 -14.4981 -15.3263 -30.2496 -26.135 -14.1913 -25.8553 9.83388 TIMING: 3495000 CPU: 9207.86, 0.00262741/step Wall: 9207.86, 0.00262741/step, 4.74758 hours remaining, 211.906250 MB of memory in use. ENERGY: 3495000 615.6560 1887.0523 1845.1550 106.7865 -212773.8168 18165.1674 0.0000 0.0000 34586.6745 -155567.3252 299.4195 -190153.9997 -155473.9657 299.1288 -21.4832 13.8681 563253.4300 -2.3329 -2.3757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3495000 PRESSURE: 3496000 -167.801 99.1199 -131.884 99.1207 -243.234 157.383 -131.884 157.383 -254.479 GPRESSURE: 3496000 -150.619 173.804 -231.86 70.5942 -199.434 254.281 -25.4644 121.118 -220.958 PRESSAVG: 3496000 5.83879 -11.2453 -14.7412 -11.2453 5.73238 3.03836 -14.7412 3.03839 -35.6631 GPRESSAVG: 3496000 5.57632 -10.5211 -14.9996 -11.5335 5.53399 2.89256 -14.8664 2.96817 -35.4791 TIMING: 3496000 CPU: 9210.46, 0.0026014/step Wall: 9210.46, 0.0026014/step, 4.69986 hours remaining, 211.906250 MB of memory in use. ENERGY: 3496000 656.8080 1845.6018 1826.7973 108.6330 -212168.6194 17865.9767 0.0000 0.0000 34602.2701 -155262.5324 299.5545 -189864.8026 -155164.9260 299.4500 -221.8378 -190.3369 563338.5450 -8.0307 -8.1229 LDB: ============= START OF LOAD BALANCING ============== 9214.61 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9214.61 LDB: =============== DONE WITH MIGRATION ================ 9214.61 LDB: ============= START OF LOAD BALANCING ============== 9214.87 LDB: Largest compute 5796 load 0.023423 is 19.5% of average load 0.120278 LDB: Average compute 0.001355 is 1.1% of average load 0.120278 LDB: TIME 9214.88 LOAD: AVG 0.120278 MAX 0.168732 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 9214.88 LOAD: AVG 0.120278 MAX 0.168732 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.496 MB LDB: TIME 9214.88 LOAD: AVG 0.120278 MAX 0.168732 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9214.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9214.88 PRESSURE: 3497000 -101.617 -2.23533 11.9387 -2.23494 -14.6653 -12.1726 11.9394 -12.1728 -62.962 GPRESSURE: 3497000 -72.7489 9.66205 80.9014 -10.1337 6.56135 -30.906 -61.6878 44.1103 -13.0894 PRESSAVG: 3497000 17.5584 15.7954 -13.9888 15.7954 0.306313 8.98476 -13.9887 8.98478 -15.6827 GPRESSAVG: 3497000 17.3933 15.772 -13.7075 16.2039 0.49437 9.42929 -14.5855 8.54089 -15.8325 TIMING: 3497000 CPU: 9213.08, 0.00261243/step Wall: 9213.08, 0.00261243/step, 4.71906 hours remaining, 210.234375 MB of memory in use. ENERGY: 3497000 647.3279 1869.1448 1852.2645 118.0337 -212643.6985 18117.3794 0.0000 0.0000 34658.2977 -155381.2505 300.0395 -190039.5482 -155282.7939 300.4636 -59.7482 -26.4256 563009.0655 0.7273 0.6850 PRESSURE: 3498000 -118.212 -78.358 -147.962 -78.3575 -272.47 -117.067 -147.961 -117.066 -203.977 GPRESSURE: 3498000 -100.747 -117.318 -77.4417 -36.5684 -258.824 -40.1246 -159.757 -39.8836 -151.152 PRESSAVG: 3498000 22.6996 6.81473 -3.90116 6.81475 30.7676 -9.2769 -3.90116 -9.27693 -34.4472 GPRESSAVG: 3498000 22.6694 6.98447 -3.79815 6.64125 30.8378 -9.79004 -3.69108 -9.13527 -34.3162 TIMING: 3498000 CPU: 9215.68, 0.00260041/step Wall: 9215.68, 0.00260041/step, 4.69663 hours remaining, 210.234375 MB of memory in use. ENERGY: 3498000 670.6177 1920.9167 1813.8793 107.8867 -212882.7802 18102.8537 0.0000 0.0000 34472.1300 -155794.4962 298.4279 -190266.6261 -155705.3518 299.2347 -198.2196 -170.2408 563583.8185 6.3400 6.3970 PRESSURE: 3499000 -140.585 188.542 54.1743 188.542 -36.545 -65.9987 54.1744 -65.9969 -109.945 GPRESSURE: 3499000 -102.96 124.302 72.5349 194.395 19.9531 -104.306 37.9311 -76.7897 -108.111 PRESSAVG: 3499000 12.345 -15.2754 19.0694 -15.2754 -14.9598 22.152 19.0694 22.152 11.0579 GPRESSAVG: 3499000 12.5036 -15.4868 18.6411 -15.1667 -15.0381 22.1641 19.1218 21.9951 11.08 TIMING: 3499000 CPU: 9218.27, 0.00259585/step Wall: 9218.27, 0.00259585/step, 4.68768 hours remaining, 210.234375 MB of memory in use. ENERGY: 3499000 658.1529 1907.3519 1834.6936 119.2154 -212882.3804 18142.5550 0.0000 0.0000 34671.5005 -155548.9111 300.1538 -190220.4117 -155450.9567 299.3378 -95.6917 -63.7062 562617.4820 2.8143 2.8485 PRESSURE: 3500000 -31.8024 22.9998 87.8062 22.9996 36.3892 66.3408 87.8059 66.3402 -46.3441 GPRESSURE: 3500000 -62.5015 12.1588 49.7416 47.5508 115.737 33.8216 15.259 76.5338 -11.5506 PRESSAVG: 3500000 8.31772 11.8161 20.1016 11.816 -8.54816 -15.4161 20.1016 -15.4161 -14.746 GPRESSAVG: 3500000 8.27425 11.6141 20.6332 11.8305 -8.53206 -15.1522 20.0872 -15.4388 -14.5403 TIMING: 3500000 CPU: 9220.87, 0.00259703/step Wall: 9220.87, 0.00259703/step, 4.68908 hours remaining, 210.234375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500000 615.6400 1922.6147 1851.3486 101.8205 -212789.6607 18151.4283 0.0000 0.0000 34628.1546 -155518.6541 299.7786 -190146.8087 -155420.0620 299.7453 -13.9191 13.8949 563999.7043 -4.9921 -4.9327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3500000 WRITING COORDINATES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9225.03 LDB: ============== END OF LOAD BALANCING =============== 9225.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9225.03 LDB: ============= START OF LOAD BALANCING ============== 9225.29 LDB: Largest compute 5796 load 0.024768 is 20.6% of average load 0.120255 LDB: Average compute 0.001359 is 1.1% of average load 0.120255 LDB: TIME 9225.3 LOAD: AVG 0.120255 MAX 0.165851 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 9225.3 LOAD: AVG 0.120255 MAX 0.165851 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 9225.3 LOAD: AVG 0.120255 MAX 0.165851 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 9225.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9225.3 PRESSURE: 3501000 100.518 57.4881 69.3534 57.4887 -3.57021 -46.2928 69.3534 -46.2927 -10.1718 GPRESSURE: 3501000 157.609 59.414 87.9999 -20.1123 19.8702 -41.9943 59.2457 -88.3184 17.6085 PRESSAVG: 3501000 -4.28535 19.1796 20.8114 19.1796 -13.0364 -26.1972 20.8114 -26.1972 3.88348 GPRESSAVG: 3501000 -4.23468 19.0609 20.6336 18.9507 -13.1092 -26.8581 20.7178 -25.7772 3.76965 TIMING: 3501000 CPU: 9223.5, 0.00263105/step Wall: 9223.5, 0.00263105/step, 4.74978 hours remaining, 210.875000 MB of memory in use. ENERGY: 3501000 659.9352 1892.6861 1837.7310 114.0048 -213435.8027 18353.7884 0.0000 0.0000 34802.6597 -155774.9975 301.2893 -190577.6573 -155678.3977 299.5455 28.9253 65.0291 561366.4184 -4.4794 -4.5247 PRESSURE: 3502000 121.526 81.4672 53.3146 81.4658 -131.446 75.9288 53.3134 75.9275 38.4722 GPRESSURE: 3502000 134.922 143.892 52.0313 29.5035 -63.5017 105.418 26.2771 15.1693 61.292 PRESSAVG: 3502000 -2.11721 -4.56113 11.6273 -4.56112 -28.7333 -7.59263 11.6273 -7.59266 37.4165 GPRESSAVG: 3502000 -2.01823 -4.49687 11.8526 -4.4568 -28.6534 -7.19076 11.2629 -7.66828 37.26 TIMING: 3502000 CPU: 9226.11, 0.00260843/step Wall: 9226.11, 0.00260843/step, 4.70822 hours remaining, 210.875000 MB of memory in use. ENERGY: 3502000 661.4735 1910.9884 1834.5607 105.1766 -212929.3713 18267.5286 0.0000 0.0000 34577.6097 -155572.0338 299.3410 -190149.6435 -155470.7760 300.0023 9.5175 44.2374 563300.2740 2.1887 2.1961 PRESSURE: 3503000 76.5733 -102.189 27.6024 -102.189 -32.0063 -54.723 27.6022 -54.7225 -1.94183 GPRESSURE: 3503000 105.364 -18.5624 72.1232 -140.591 38.6667 -83.5122 68.8221 -9.51872 -11.0996 PRESSAVG: 3503000 9.40891 15.8871 -28.2355 15.887 -25.5871 8.91384 -28.2356 8.91382 8.34489 GPRESSAVG: 3503000 9.23146 15.9899 -28.1384 15.9336 -25.5565 8.71929 -28.2093 9.1132 8.52325 TIMING: 3503000 CPU: 9228.72, 0.0026104/step Wall: 9228.72, 0.0026104/step, 4.71105 hours remaining, 210.875000 MB of memory in use. ENERGY: 3503000 650.9051 1914.7765 1840.9823 106.0540 -212746.0986 18285.2796 0.0000 0.0000 34563.0501 -155385.0510 299.2150 -189948.1012 -155298.4844 299.9910 14.2084 44.3105 562102.3689 -2.6111 -2.6006 PRESSURE: 3504000 6.43767 -56.5867 -57.1919 -56.5863 -67.8093 43.4967 -57.1922 43.4967 -39.6983 GPRESSURE: 3504000 -16.3175 -96.5428 97.5101 -4.84014 14.1359 65.062 -89.1871 0.240407 -8.39319 PRESSAVG: 3504000 -4.58439 -4.72351 9.20001 -4.7235 31.1129 -17.3769 9.19999 -17.3768 -8.83402 GPRESSAVG: 3504000 -4.94753 -5.28892 9.15392 -4.6225 31.175 -16.974 9.21437 -17.8348 -8.68294 TIMING: 3504000 CPU: 9231.32, 0.00260204/step Wall: 9231.32, 0.00260204/step, 4.69523 hours remaining, 210.875000 MB of memory in use. ENERGY: 3504000 611.9672 1876.1692 1855.9116 107.5743 -212852.3406 17963.9716 0.0000 0.0000 34715.2495 -155721.4972 300.5326 -190436.7467 -155626.7807 299.4516 -33.6900 -3.5249 562940.7132 5.8982 5.8482 LDB: ============= START OF LOAD BALANCING ============== 9235.46 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9235.46 LDB: =============== DONE WITH MIGRATION ================ 9235.46 LDB: ============= START OF LOAD BALANCING ============== 9235.73 LDB: Largest compute 5796 load 0.024744 is 20.6% of average load 0.120374 LDB: Average compute 0.001353 is 1.1% of average load 0.120374 LDB: TIME 9235.73 LOAD: AVG 0.120374 MAX 0.167336 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 9235.73 LOAD: AVG 0.120374 MAX 0.167336 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 9235.73 LOAD: AVG 0.120374 MAX 0.167336 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 9235.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9235.74 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3505000 WRITING COORDINATES TO RESTART FILE AT STEP 3505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3505000 -64.8778 -8.56106 49.0343 -8.56046 151.421 -136.244 49.0348 -136.245 309.603 GPRESSURE: 3505000 -45.0939 -34.6425 66.5346 -40.1028 235.396 -159.387 77.1283 -73.3047 317.471 PRESSAVG: 3505000 -13.7914 20.4551 -15.3539 20.4551 10.5574 -7.96894 -15.3539 -7.96892 10.4677 GPRESSAVG: 3505000 -13.6375 20.7257 -16.0095 20.2352 10.892 -8.61214 -14.8869 -7.68691 10.3489 TIMING: 3505000 CPU: 9233.97, 0.00264741/step Wall: 9233.97, 0.00264741/step, 4.77637 hours remaining, 211.253906 MB of memory in use. ENERGY: 3505000 636.0056 1926.1654 1860.2378 118.7595 -213318.1683 18425.1061 0.0000 0.0000 34776.0167 -155575.8772 301.0586 -190351.8939 -155478.5231 299.8331 132.0487 169.2576 562188.9472 2.4112 2.5345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3505000 PRESSURE: 3506000 -155.419 59.0636 -175.903 59.0627 -226.228 11.0463 -175.903 11.0467 295.576 GPRESSURE: 3506000 -166.809 31.7424 -143.854 110.303 -158.38 5.96121 -168.844 -5.67951 343.639 PRESSAVG: 3506000 -19.1676 1.11123 7.13582 1.11123 -7.5422 34.8491 7.13583 34.8491 19.2418 GPRESSAVG: 3506000 -19.0773 0.62111 7.63615 1.32663 -7.59137 34.9158 6.595 34.7363 19.321 TIMING: 3506000 CPU: 9236.57, 0.00260352/step Wall: 9236.57, 0.00260352/step, 4.69646 hours remaining, 211.253906 MB of memory in use. ENERGY: 3506000 642.7548 1908.8975 1852.2458 102.1941 -213137.1210 18121.6515 0.0000 0.0000 34668.1251 -155841.2522 300.1246 -190509.3773 -155735.3202 299.2757 -28.6903 6.1503 560415.9048 -2.4893 -2.4492 PRESSURE: 3507000 -161.948 -22.6076 31.671 -22.6083 -158.454 -122.638 31.6705 -122.637 -112.877 GPRESSURE: 3507000 -143.247 -44.8978 94.319 -19.2584 -146.385 -146.538 47.5892 -163.338 -35.4181 PRESSAVG: 3507000 1.58443 39.5386 -27.3255 39.5386 47.8126 -5.6909 -27.3255 -5.69093 -9.45906 GPRESSAVG: 3507000 1.33187 39.7753 -27.2776 39.2791 47.9889 -5.57886 -27.1833 -5.63112 -9.41545 TIMING: 3507000 CPU: 9239.18, 0.00261142/step Wall: 9239.18, 0.00261142/step, 4.70998 hours remaining, 211.253906 MB of memory in use. ENERGY: 3507000 589.2967 1949.7865 1837.7283 120.3986 -212729.0295 17870.6252 0.0000 0.0000 34730.3660 -155630.8281 300.6634 -190361.1942 -155541.5944 299.1589 -144.4262 -108.3500 562006.9721 13.3127 13.3018 PRESSURE: 3508000 74.4096 -35.7489 60.5924 -35.7475 -29.5805 76.4957 60.5908 76.4952 -208.014 GPRESSURE: 3508000 107.104 -83.6931 89.216 52.4391 -10.7529 91.1906 14.1119 56.0517 -158.128 PRESSAVG: 3508000 20.8154 5.0098 19.4456 5.00982 -30.7766 8.60231 19.4457 8.60231 13.1265 GPRESSAVG: 3508000 20.8235 4.82074 19.3168 5.4921 -30.9913 8.83474 19.8694 8.81119 13.0701 TIMING: 3508000 CPU: 9241.78, 0.00260049/step Wall: 9241.78, 0.00260049/step, 4.68955 hours remaining, 211.253906 MB of memory in use. ENERGY: 3508000 626.3422 1869.7015 1838.2493 103.7428 -213112.5501 18265.5613 0.0000 0.0000 34732.9970 -155675.9559 300.6862 -190408.9529 -155576.9396 299.7603 -54.3949 -20.5923 561301.6452 1.0551 0.9675 LDB: ============= START OF LOAD BALANCING ============== 9245.93 LDB: ============== END OF LOAD BALANCING =============== 9245.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9245.93 LDB: ============= START OF LOAD BALANCING ============== 9246.19 LDB: Largest compute 5796 load 0.024410 is 20.3% of average load 0.120336 LDB: Average compute 0.001357 is 1.1% of average load 0.120336 LDB: TIME 9246.19 LOAD: AVG 0.120336 MAX 0.168037 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 9246.19 LOAD: AVG 0.120336 MAX 0.168037 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.129 MB LDB: TIME 9246.19 LOAD: AVG 0.120336 MAX 0.168037 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.129 MB LDB: ============== END OF LOAD BALANCING =============== 9246.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9246.2 PRESSURE: 3509000 -187.753 -112.587 1.38472 -112.587 -102.122 -191.567 1.38505 -191.568 40.1795 GPRESSURE: 3509000 -148.997 -26.5657 33.7432 -98.4214 -4.06236 -165.357 -25.0695 -210.108 17.1647 PRESSAVG: 3509000 14.9968 -22.36 -4.36713 -22.3601 18.9437 -9.35445 -4.36713 -9.35443 -7.85364 GPRESSAVG: 3509000 14.9702 -21.8909 -4.58034 -22.6475 19.0082 -9.96081 -4.48094 -9.30805 -7.85029 TIMING: 3509000 CPU: 9244.4, 0.00261523/step Wall: 9244.4, 0.00261523/step, 4.7154 hours remaining, 209.535156 MB of memory in use. ENERGY: 3509000 626.3980 1883.2732 1853.7681 107.4182 -213149.2450 18244.0582 0.0000 0.0000 34669.4000 -155764.9294 300.1357 -190434.3294 -155671.6956 299.3375 -83.2320 -45.2982 564171.5395 8.6956 8.7094 PRESSURE: 3510000 27.1312 -56.2998 70.127 -56.299 38.0995 -310.31 70.1279 -310.31 -122.879 GPRESSURE: 3510000 66.1816 -20.4088 -45.3031 -113.03 54.4587 -279.916 102.64 -232.633 -83.4572 PRESSAVG: 3510000 21.7444 9.76349 0.967706 9.76351 10.4139 -13.0188 0.967672 -13.0188 -14.2901 GPRESSAVG: 3510000 21.8083 9.56887 1.20666 9.69415 10.3733 -12.7314 0.902659 -13.0981 -14.5088 TIMING: 3510000 CPU: 9247, 0.00259533/step Wall: 9247, 0.00259533/step, 4.6788 hours remaining, 209.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510000 624.1543 1874.2992 1825.8944 101.9267 -213167.3107 18100.7692 0.0000 0.0000 34646.3391 -155993.9278 299.9360 -190640.2669 -155898.6732 298.6710 -19.2162 12.3944 561992.8391 5.9561 5.8909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3510000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3510000 WRITING COORDINATES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3511000 -244.992 -180.094 -25.1185 -180.094 232.021 104.071 -25.1183 104.072 -92.3984 GPRESSURE: 3511000 -187.856 -166.947 -22.6757 -129.209 256.237 65.109 -37.5257 23.2724 -75.714 PRESSAVG: 3511000 12.8805 1.79614 -17.5948 1.79612 14.3134 -36.8796 -17.5948 -36.8796 -28.4577 GPRESSAVG: 3511000 13.0238 1.97022 -17.3823 1.98044 14.2806 -36.9501 -17.8045 -36.972 -28.3947 TIMING: 3511000 CPU: 9249.67, 0.0026772/step Wall: 9249.67, 0.0026772/step, 4.82566 hours remaining, 209.535156 MB of memory in use. ENERGY: 3511000 647.3321 1911.2808 1858.8310 106.3213 -213270.5820 18389.7290 0.0000 0.0000 34529.6185 -155827.4693 298.9256 -190357.0878 -155736.2288 298.8565 -35.1231 -2.4444 563860.3194 -0.4212 -0.3634 PRESSURE: 3512000 -162.976 -12.2613 -36.8669 -12.2615 4.37437 -198.646 -36.8672 -198.647 -33.7565 GPRESSURE: 3512000 -125.707 -34.6706 -56.4746 14.2547 13.076 -233.448 24.1774 -143.753 25.9663 PRESSAVG: 3512000 -1.45217 6.95306 3.05938 6.95307 35.427 -11.8836 3.05938 -11.8835 -11.9533 GPRESSAVG: 3512000 -1.31044 7.37985 2.84083 6.44614 35.2826 -11.8869 3.10507 -11.9348 -11.8267 TIMING: 3512000 CPU: 9252.28, 0.00260418/step Wall: 9252.28, 0.00260418/step, 4.69331 hours remaining, 209.535156 MB of memory in use. ENERGY: 3512000 610.6745 1875.5144 1862.3358 113.0878 -212667.8911 17834.9030 0.0000 0.0000 34712.6662 -155658.7093 300.5102 -190371.3756 -155574.1786 299.5362 -64.1193 -28.8883 560646.9806 7.3405 7.3818 LDB: ============= START OF LOAD BALANCING ============== 9256.42 LDB: ============== END OF LOAD BALANCING =============== 9256.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9256.42 LDB: ============= START OF LOAD BALANCING ============== 9256.68 LDB: Largest compute 5796 load 0.024395 is 20.2% of average load 0.120471 LDB: Average compute 0.001359 is 1.1% of average load 0.120471 LDB: TIME 9256.68 LOAD: AVG 0.120471 MAX 0.16941 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 9256.68 LOAD: AVG 0.120471 MAX 0.16941 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 9256.68 LOAD: AVG 0.120471 MAX 0.16941 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9256.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9256.69 PRESSURE: 3513000 -206.876 109.36 9.37225 109.359 -276.807 -41.4921 9.37171 -41.4923 -234.999 GPRESSURE: 3513000 -118.615 131.028 -26.4803 122.189 -192.795 -36.9214 55.3398 -62.2329 -314.374 PRESSAVG: 3513000 -7.88581 12.2368 2.67917 12.2368 -7.33006 -39.0951 2.67916 -39.0951 -0.421978 GPRESSAVG: 3513000 -7.93051 11.8084 2.73902 11.8066 -7.15562 -38.8868 2.83941 -39.286 -0.656025 TIMING: 3513000 CPU: 9254.89, 0.00261025/step Wall: 9254.89, 0.00261025/step, 4.70353 hours remaining, 212.039062 MB of memory in use. ENERGY: 3513000 665.3423 1872.9784 1825.8846 112.5485 -212849.9116 18071.8624 0.0000 0.0000 34670.4139 -155630.8815 300.1444 -190301.2955 -155540.7992 299.3925 -239.5609 -208.5945 562127.0918 -5.2126 -5.2474 PRESSURE: 3514000 62.8937 -119.31 -20.2157 -119.312 162.67 104.781 -20.216 104.781 -104.683 GPRESSURE: 3514000 32.2845 -192.98 86.1096 -67.0357 196.179 113.015 -15.1498 146.746 -16.6315 PRESSAVG: 3514000 5.95796 11.4571 10.1412 11.4571 6.41745 19.1382 10.1413 19.1382 5.5128 GPRESSAVG: 3514000 5.84229 11.4019 10.335 11.9261 6.33531 19.2195 9.75839 19.3965 5.89052 TIMING: 3514000 CPU: 9257.49, 0.00260096/step Wall: 9257.49, 0.00260096/step, 4.68606 hours remaining, 212.296875 MB of memory in use. ENERGY: 3514000 618.7096 1904.4876 1851.1825 106.4430 -213121.0540 18132.1023 0.0000 0.0000 34677.4434 -155830.6857 300.2053 -190508.1290 -155735.5626 299.0412 40.2936 70.6106 560717.6048 5.9627 6.0227 PRESSURE: 3515000 -107.547 30.5678 1.11597 30.5675 -99.4302 -38.4281 1.11703 -38.4278 140.264 GPRESSURE: 3515000 -0.966913 130.515 -41.0028 -85.4131 -86.5909 15.5433 -39.5116 20.3027 123.611 PRESSAVG: 3515000 -15.2798 -15.4037 13.3258 -15.4037 -11.8847 11.6707 13.3258 11.6707 15.0883 GPRESSAVG: 3515000 -15.3718 -14.972 13.1732 -15.7485 -11.9081 11.6817 13.4254 11.6305 15.2066 TIMING: 3515000 CPU: 9260.09, 0.00260309/step Wall: 9260.09, 0.00260309/step, 4.68918 hours remaining, 212.296875 MB of memory in use. ENERGY: 3515000 650.1691 1923.8397 1823.8316 100.4714 -212427.1156 17889.3863 0.0000 0.0000 34612.6562 -155426.7613 299.6444 -190039.4175 -155334.7103 299.3104 -22.2377 12.0177 561077.7718 -4.0254 -4.0245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3515000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3515000 WRITING COORDINATES TO RESTART FILE AT STEP 3515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3516000 10.9494 -81.1008 -172.562 -81.1019 211.605 22.4225 -172.561 22.4222 22.9671 GPRESSURE: 3516000 44.8745 -134.426 -263.98 -75.41 228.908 51.8831 18.752 1.14121 68.2851 PRESSAVG: 3516000 4.29951 -8.91757 -17.6647 -8.91759 -47.7963 -5.33636 -17.6647 -5.3363 49.4854 GPRESSAVG: 3516000 4.40407 -9.21809 -17.3797 -8.86555 -47.5617 -5.28865 -17.1393 -5.85845 49.2701 TIMING: 3516000 CPU: 9262.71, 0.00261537/step Wall: 9262.71, 0.00261537/step, 4.71058 hours remaining, 212.421875 MB of memory in use. ENERGY: 3516000 609.6250 1916.7725 1822.4775 91.9673 -212737.5096 18147.6275 0.0000 0.0000 34772.3891 -155376.6507 301.0272 -190149.0398 -155276.1266 299.8124 81.8406 114.0226 560447.1090 1.9962 2.0375 LDB: ============= START OF LOAD BALANCING ============== 9266.85 LDB: ============== END OF LOAD BALANCING =============== 9266.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9266.85 LDB: ============= START OF LOAD BALANCING ============== 9267.11 LDB: Largest compute 5796 load 0.024946 is 20.7% of average load 0.120347 LDB: Average compute 0.001362 is 1.1% of average load 0.120347 LDB: TIME 9267.11 LOAD: AVG 0.120347 MAX 0.16742 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 9267.11 LOAD: AVG 0.120347 MAX 0.16742 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: TIME 9267.11 LOAD: AVG 0.120347 MAX 0.16742 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9267.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9267.12 PRESSURE: 3517000 -117.087 -30.326 183.076 -30.3264 -8.05104 91.0865 183.075 91.0867 -36.784 GPRESSURE: 3517000 -64.1286 -93.6089 156.25 8.75537 -16.0426 104.812 158.276 49.9905 23.6226 PRESSAVG: 3517000 -4.81841 7.19668 -22.281 7.19672 6.40321 -4.112 -22.2811 -4.112 -3.61351 GPRESSAVG: 3517000 -5.25169 6.89633 -22.3257 7.36034 6.40464 -4.25644 -22.8691 -3.78197 -3.44054 TIMING: 3517000 CPU: 9265.32, 0.00261363/step Wall: 9265.32, 0.00261363/step, 4.70671 hours remaining, 211.527344 MB of memory in use. ENERGY: 3517000 616.5967 1922.7393 1840.1283 108.7307 -212550.6663 18149.0875 0.0000 0.0000 34768.1700 -155145.2138 300.9907 -189913.3838 -155059.9203 300.2729 -53.9739 -18.8495 564565.5463 -0.6762 -0.7625 PRESSURE: 3518000 -66.6149 -63.4114 -11.9236 -63.4117 169.247 -49.3057 -11.9235 -49.3079 16.8557 GPRESSURE: 3518000 -74.831 -90.2245 -34.4474 -92.2836 226.492 -76.6484 6.43067 -23.6567 68.1822 PRESSAVG: 3518000 -27.811 0.0686148 18.9973 0.0686099 13.1125 -2.59966 18.9974 -2.59967 13.1996 GPRESSAVG: 3518000 -27.7071 -0.266323 19.1712 -0.373725 12.6673 -2.9139 19.578 -2.27337 13.2483 TIMING: 3518000 CPU: 9267.93, 0.00260533/step Wall: 9267.93, 0.00260533/step, 4.69104 hours remaining, 211.730469 MB of memory in use. ENERGY: 3518000 621.9195 1901.5190 1841.2980 111.0565 -212435.9525 18089.2571 0.0000 0.0000 34579.1730 -155291.7294 299.3546 -189870.9024 -155197.3870 300.3372 39.8293 73.2810 562074.4687 -0.4996 -0.5972 PRESSURE: 3519000 89.2188 21.0139 151.731 21.0156 101.266 -55.6856 151.731 -55.6845 -112.473 GPRESSURE: 3519000 120.79 19.7759 124.171 16.6011 158.326 -94.2645 203.018 -7.8427 -90.3715 PRESSAVG: 3519000 -6.87516 13.1223 15.0728 13.1223 21.28 -15.0374 15.0728 -15.0374 -14.5551 GPRESSAVG: 3519000 -7.00456 13.6678 15.2522 13.2893 21.453 -15.3019 14.708 -15.2275 -14.7422 TIMING: 3519000 CPU: 9270.52, 0.00259726/step Wall: 9270.52, 0.00259726/step, 4.67579 hours remaining, 211.730469 MB of memory in use. ENERGY: 3519000 654.6825 1886.6961 1840.4594 120.7776 -212682.3876 18055.9235 0.0000 0.0000 34659.9162 -155463.9323 300.0536 -190123.8485 -155367.2843 299.9330 26.0040 62.9150 561666.4352 -0.0501 -0.0979 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3520000 WRITING COORDINATES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3520000 -138.536 -168.944 33.8612 -168.944 248.537 -114.772 33.8609 -114.773 -155.693 GPRESSURE: 3520000 -62.0566 -114.659 -89.3426 -146.438 215.893 -180.211 108.82 -33.9384 -110.415 PRESSAVG: 3520000 23.53 2.21094 6.66042 2.2109 5.06949 -0.370158 6.66044 -0.370158 -20.3792 GPRESSAVG: 3520000 24.0137 1.95411 6.578 2.5059 4.54411 -0.134519 7.21987 -0.566065 -20.4856 TIMING: 3520000 CPU: 9273.17, 0.00264258/step Wall: 9273.17, 0.00264258/step, 4.75664 hours remaining, 211.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520000 630.2758 1835.6962 1843.2479 120.0779 -212821.1664 18321.5200 0.0000 0.0000 34648.5129 -155421.8359 299.9548 -190070.3488 -155323.6664 299.3506 -15.2307 14.4737 563872.2422 2.7401 2.6907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3520000 WRITING VELOCITIES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9277.32 LDB: ============== END OF LOAD BALANCING =============== 9277.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9277.32 LDB: ============= START OF LOAD BALANCING ============== 9277.58 LDB: Largest compute 5797 load 0.023525 is 19.6% of average load 0.120307 LDB: Average compute 0.001364 is 1.1% of average load 0.120307 LDB: TIME 9277.58 LOAD: AVG 0.120307 MAX 0.163945 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 9277.58 LOAD: AVG 0.120307 MAX 0.163945 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 9277.58 LOAD: AVG 0.120307 MAX 0.163945 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 9277.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9277.59 PRESSURE: 3521000 -40.4542 40.9496 10.336 40.9495 -48.9969 12.5719 10.3379 12.5733 -91.4653 GPRESSURE: 3521000 18.3038 61.6229 9.79668 72.1905 -74.9743 3.56803 41.0258 77.5707 -26.4832 PRESSAVG: 3521000 7.00468 11.4705 -11.7403 11.4705 18.2707 -8.3762 -11.7403 -8.37615 -2.83529 GPRESSAVG: 3521000 6.86153 11.3251 -11.2993 11.9459 18.5019 -8.10886 -12.3713 -8.0756 -2.9677 TIMING: 3521000 CPU: 9275.8, 0.00263293/step Wall: 9275.8, 0.00263293/step, 4.73854 hours remaining, 211.332031 MB of memory in use. ENERGY: 3521000 640.9155 1822.2073 1819.7055 119.7590 -212542.0723 18044.1302 0.0000 0.0000 34649.1381 -155446.2167 299.9603 -190095.3548 -155344.4914 300.2326 -60.3055 -27.7179 562302.6834 7.4800 7.4652 PRESSURE: 3522000 -268.622 -176.365 43.0516 -176.366 -152.956 -63.6483 43.0512 -63.6478 2.63705 GPRESSURE: 3522000 -238.704 -176.997 -21.6955 -122.747 -74.0344 -105.622 27.5777 -58.5903 1.32312 PRESSAVG: 3522000 -19.814 31.2107 -11.1439 31.2107 -9.975 -6.29148 -11.1439 -6.29149 25.2719 GPRESSAVG: 3522000 -20.0227 31.5347 -11.0769 31.0803 -10.1514 -6.41114 -10.9864 -6.29221 25.4358 TIMING: 3522000 CPU: 9278.4, 0.00259965/step Wall: 9278.4, 0.00259965/step, 4.67793 hours remaining, 211.531250 MB of memory in use. ENERGY: 3522000 630.0975 1921.9050 1833.9544 102.2714 -212638.9000 18029.7120 0.0000 0.0000 34670.3693 -155450.5905 300.1441 -190120.9597 -155348.4888 299.9681 -139.6471 -103.8049 561866.8127 -1.5057 -1.5794 PRESSURE: 3523000 -134.327 42.3896 191.844 42.389 353.358 62.3342 191.845 62.3339 225.667 GPRESSURE: 3523000 -111.849 -26.26 92.4163 18.7706 374.016 98.1154 172.93 60.0838 281.008 PRESSAVG: 3523000 -8.15405 -8.04464 -6.46638 -8.04465 -4.93672 -14.5549 -6.46637 -14.5548 24.5271 GPRESSAVG: 3523000 -8.28979 -8.18929 -6.58307 -7.96002 -4.87591 -14.7206 -6.49126 -14.4254 24.6433 TIMING: 3523000 CPU: 9281, 0.00260256/step Wall: 9281, 0.00260256/step, 4.68244 hours remaining, 211.531250 MB of memory in use. ENERGY: 3523000 630.1852 1933.5167 1825.1215 113.1692 -212704.6830 18211.5813 0.0000 0.0000 34638.3547 -155352.7544 299.8669 -189991.1091 -155270.1267 300.1427 148.2330 181.0586 560488.9119 3.8121 3.8259 PRESSURE: 3524000 -48.5072 116.462 -169.863 116.462 -300.778 89.3121 -169.864 89.3105 -560.147 GPRESSURE: 3524000 -31.0002 128.686 -130.911 208.461 -305.228 154.044 -119.82 194.262 -471.979 PRESSAVG: 3524000 8.85713 12.409 8.89629 12.409 8.38582 -9.34686 8.89631 -9.34684 -18.0761 GPRESSAVG: 3524000 8.74884 13.0312 8.84855 12.2148 8.83733 -9.38209 9.13765 -9.4989 -18.3043 TIMING: 3524000 CPU: 9283.6, 0.00260384/step Wall: 9283.6, 0.00260384/step, 4.68402 hours remaining, 211.531250 MB of memory in use. ENERGY: 3524000 642.4553 1910.2540 1835.7824 120.0826 -212319.0040 17679.7410 0.0000 0.0000 34660.5857 -155470.1032 300.0594 -190130.6888 -155373.8815 300.2791 -303.1441 -269.4023 563057.2958 -0.2777 -0.2394 LDB: ============= START OF LOAD BALANCING ============== 9287.75 LDB: ============== END OF LOAD BALANCING =============== 9287.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9287.75 LDB: ============= START OF LOAD BALANCING ============== 9288.02 LDB: Largest compute 5796 load 0.025596 is 21.3% of average load 0.120222 LDB: Average compute 0.001370 is 1.1% of average load 0.120222 LDB: TIME 9288.02 LOAD: AVG 0.120222 MAX 0.168031 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 9288.02 LOAD: AVG 0.120222 MAX 0.168031 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.727 MB LDB: TIME 9288.02 LOAD: AVG 0.120222 MAX 0.168031 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9288.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9288.03 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3525000 WRITING COORDINATES TO RESTART FILE AT STEP 3525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3525000 171.172 15.6604 -16.7553 15.6604 -180.352 14.22 -16.755 14.2213 -74.3906 GPRESSURE: 3525000 173.292 -13.7032 -43.4255 70.8795 -102.984 -32.94 -11.8624 88.3722 -53.7167 PRESSAVG: 3525000 8.11177 -35.6413 8.39664 -35.6412 -12.05 -11.4602 8.39662 -11.4602 29.6435 GPRESSAVG: 3525000 7.90595 -35.8876 8.12923 -35.4501 -12.2932 -11.0824 8.35019 -11.3463 30.2479 TIMING: 3525000 CPU: 9286.38, 0.00277382/step Wall: 9286.38, 0.00277382/step, 4.98903 hours remaining, 212.734375 MB of memory in use. ENERGY: 3525000 647.2542 1838.4846 1845.7719 105.5330 -212730.9696 18035.3629 0.0000 0.0000 34688.2239 -155570.3391 300.2986 -190258.5630 -155467.5856 299.6235 -27.8570 5.5306 561598.2377 8.5684 8.6202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3525000 PRESSURE: 3526000 127.035 125.009 -120.052 125.011 19.5845 42.6256 -120.054 42.6266 -167.425 GPRESSURE: 3526000 87.4451 47.6437 -114.53 138.814 67.1547 39.8795 -69.372 72.4549 -80.0807 PRESSAVG: 3526000 -6.89477 -22.8095 46.8631 -22.8095 -9.36298 -6.64016 46.8632 -6.64017 19.656 GPRESSAVG: 3526000 -6.93761 -22.6331 46.8438 -22.8785 -9.28884 -6.78126 46.5697 -6.90088 19.356 TIMING: 3526000 CPU: 9288.98, 0.00260311/step Wall: 9288.98, 0.00260311/step, 4.68126 hours remaining, 212.734375 MB of memory in use. ENERGY: 3526000 647.2123 1875.0556 1819.7862 97.6287 -213061.8759 18219.4799 0.0000 0.0000 34713.1644 -155689.5489 300.5145 -190402.7133 -155593.4311 299.8162 -6.9352 24.8397 561070.6672 1.1328 1.0432 PRESSURE: 3527000 165.659 192.389 -0.808697 192.387 165.495 7.29536 -0.809024 7.29692 376.768 GPRESSURE: 3527000 228.535 171.66 -9.64547 162.916 243.969 19.5761 -65.3189 -59.0791 332.931 PRESSAVG: 3527000 -0.868645 1.37724 22.1781 1.3773 25.6474 -8.47973 22.1781 -8.47976 -10.0937 GPRESSAVG: 3527000 -0.741573 1.16163 22.047 1.38063 25.7833 -8.54992 22.1352 -8.64922 -10.3183 TIMING: 3527000 CPU: 9291.57, 0.00258748/step Wall: 9291.57, 0.00258748/step, 4.65242 hours remaining, 212.734375 MB of memory in use. ENERGY: 3527000 608.7517 1875.6356 1848.8613 106.4768 -213292.9412 18533.6573 0.0000 0.0000 34629.5350 -155690.0235 299.7905 -190319.5585 -155593.1486 299.3875 235.9737 268.4782 561846.7701 4.8950 4.9078 PRESSURE: 3528000 -230.475 -167.216 130.127 -167.216 -312.513 158.873 130.127 158.874 -4.39146 GPRESSURE: 3528000 -192.98 -109.364 85.9254 -178.655 -310.944 142.337 109.046 64.3012 44.3772 PRESSAVG: 3528000 -19.1814 -18.7663 -0.827321 -18.7663 30.8417 6.96393 -0.827347 6.96391 -13.4002 GPRESSAVG: 3528000 -19.0138 -18.6257 -0.502873 -18.8635 30.6285 6.648 -1.10176 7.04391 -13.216 TIMING: 3528000 CPU: 9294.17, 0.00260085/step Wall: 9294.17, 0.00260085/step, 4.67576 hours remaining, 212.734375 MB of memory in use. ENERGY: 3528000 615.5494 1889.8389 1840.7057 107.5300 -212945.6264 17923.6936 0.0000 0.0000 34630.4863 -155937.8225 299.7988 -190568.3088 -155848.8175 299.3477 -182.4598 -153.1821 562960.5340 -0.5800 -0.5338 LDB: ============= START OF LOAD BALANCING ============== 9298.31 LDB: ============== END OF LOAD BALANCING =============== 9298.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9298.31 LDB: ============= START OF LOAD BALANCING ============== 9298.57 LDB: Largest compute 5797 load 0.024166 is 20.1% of average load 0.120277 LDB: Average compute 0.001363 is 1.1% of average load 0.120277 LDB: TIME 9298.58 LOAD: AVG 0.120277 MAX 0.163924 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 9298.58 LOAD: AVG 0.120277 MAX 0.163924 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 9298.58 LOAD: AVG 0.120277 MAX 0.163924 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9298.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9298.59 PRESSURE: 3529000 -166.822 -53.9399 -19.5319 -53.9386 -121.909 47.399 -19.5314 47.3996 -251.373 GPRESSURE: 3529000 -121.196 -84.2796 24.2865 -8.37377 -132.325 58.6482 54.5768 5.02881 -184.22 PRESSAVG: 3529000 1.00672 2.37931 -13.0817 2.37932 -27.6851 41.3979 -13.0817 41.3979 4.30218 GPRESSAVG: 3529000 0.853036 1.869 -13.4538 2.64772 -27.5424 41.742 -12.4686 41.5783 4.42249 TIMING: 3529000 CPU: 9296.78, 0.00260854/step Wall: 9296.78, 0.00260854/step, 4.68885 hours remaining, 210.246094 MB of memory in use. ENERGY: 3529000 632.8393 1930.0007 1859.6884 99.0543 -212663.0129 17782.2926 0.0000 0.0000 34901.2061 -155457.9316 302.1424 -190359.1377 -155363.3946 299.0771 -180.0343 -145.9139 561420.6718 -7.4587 -7.4223 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3530000 WRITING COORDINATES TO RESTART FILE AT STEP 3530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3530000 185.447 95.3329 64.0762 95.3342 62.3154 1.28612 64.0772 1.28587 41.6231 GPRESSURE: 3530000 213.382 117.036 83.3098 97.8337 90.0137 39.4467 25.6396 104.304 75.6403 PRESSAVG: 3530000 23.8235 -20.4311 30.1897 -20.431 -33.3044 15.2799 30.1897 15.2799 -7.90577 GPRESSAVG: 3530000 24.1634 -20.559 30.4374 -20.5853 -33.3773 15.3112 29.6845 14.9215 -8.18418 TIMING: 3530000 CPU: 9299.39, 0.00260775/step Wall: 9299.39, 0.00260775/step, 4.68671 hours remaining, 210.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530000 606.1702 1898.2092 1799.0783 103.8666 -213167.7435 18248.6859 0.0000 0.0000 34651.9781 -155859.7552 299.9848 -190511.7332 -155766.7649 299.3812 96.4619 126.3455 561787.4488 -5.7956 -5.7994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3530000 PRESSURE: 3531000 -205.345 -190.338 27.8044 -190.337 -49.5149 118.171 27.8043 118.172 -63.519 GPRESSURE: 3531000 -177.61 -104.284 -31.7793 -259.619 -39.735 76.792 1.48878 136.223 -8.84237 PRESSAVG: 3531000 26.9191 0.856755 0.994774 0.856787 -15.5948 -13.9517 0.994756 -13.9517 -13.613 GPRESSAVG: 3531000 26.8898 1.05047 0.713868 0.361358 -15.7915 -14.1974 1.26609 -13.7594 -13.4615 TIMING: 3531000 CPU: 9301.98, 0.0025973/step Wall: 9301.98, 0.0025973/step, 4.6672 hours remaining, 210.246094 MB of memory in use. ENERGY: 3531000 618.4368 1894.7906 1826.5871 112.9242 -212690.6932 17976.5663 0.0000 0.0000 34468.1715 -155793.2167 298.3936 -190261.3882 -155697.3432 298.9890 -106.1263 -75.3957 561914.6271 -0.7629 -0.7877 PRESSURE: 3532000 -227.149 -108.691 136.523 -108.692 -140.603 -46.9536 136.522 -46.9547 -299.891 GPRESSURE: 3532000 -171.402 -169.15 104.918 -197.494 -180.968 28.6265 143.781 11.0583 -212.256 PRESSAVG: 3532000 -0.661867 3.55624 -15.8519 3.55622 12.5602 -3.58512 -15.852 -3.58515 12.5645 GPRESSAVG: 3532000 -0.695455 3.63983 -15.9043 3.58261 12.5664 -3.25967 -15.6472 -3.67922 12.7887 TIMING: 3532000 CPU: 9304.58, 0.00259346/step Wall: 9304.58, 0.00259346/step, 4.65958 hours remaining, 210.246094 MB of memory in use. ENERGY: 3532000 622.6520 1832.1222 1822.3276 92.6147 -212619.9772 17724.1496 0.0000 0.0000 34320.5859 -156205.5251 297.1159 -190526.1110 -156103.6448 298.6823 -222.5477 -188.2089 560666.9606 8.1543 8.2199 LDB: ============= START OF LOAD BALANCING ============== 9308.72 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9308.72 LDB: =============== DONE WITH MIGRATION ================ 9308.72 LDB: ============= START OF LOAD BALANCING ============== 9308.98 LDB: Largest compute 5797 load 0.025553 is 21.2% of average load 0.120263 LDB: Average compute 0.001363 is 1.1% of average load 0.120263 LDB: TIME 9308.98 LOAD: AVG 0.120263 MAX 0.165628 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 9308.98 LOAD: AVG 0.120263 MAX 0.165628 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 9308.98 LOAD: AVG 0.120263 MAX 0.165628 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 9308.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9308.99 PRESSURE: 3533000 -64.7166 10.4533 -50.3268 10.4542 -202.169 -234.301 -50.3265 -234.301 -202.896 GPRESSURE: 3533000 -1.79194 -46.9095 -101.3 30.5855 -171.134 -287.646 -5.20395 -187.081 -199.424 PRESSAVG: 3533000 -11.447 11.3994 -5.79158 11.3994 17.7823 -12.6376 -5.79156 -12.6376 -17.7423 GPRESSAVG: 3533000 -11.2225 11.1613 -4.9575 11.5818 17.8872 -12.7402 -6.31075 -12.2225 -17.7493 TIMING: 3533000 CPU: 9307.18, 0.00260282/step Wall: 9307.18, 0.00260282/step, 4.67567 hours remaining, 210.757812 MB of memory in use. ENERGY: 3533000 616.7214 1842.5266 1848.0091 111.6465 -212933.1017 18197.4634 0.0000 0.0000 34394.9144 -155921.8203 297.7594 -190316.7347 -155825.0824 298.1083 -156.5938 -124.1167 562985.8934 -3.8023 -3.6949 PRESSURE: 3534000 125.066 -166.532 20.9173 -166.532 -91.8538 -29.389 20.9171 -29.3901 -178.143 GPRESSURE: 3534000 167.015 -202.349 -39.019 -73.4213 -66.4631 -26.5316 120.883 -58.7386 -153.593 PRESSAVG: 3534000 18.806 -29.9069 -22.7758 -29.9069 -5.39129 -10.0831 -22.7758 -10.0832 -19.4903 GPRESSAVG: 3534000 18.6251 -29.7275 -23.1513 -30.0008 -5.37515 -9.89598 -22.6792 -10.1731 -19.2833 TIMING: 3534000 CPU: 9309.78, 0.00259851/step Wall: 9309.78, 0.00259851/step, 4.66721 hours remaining, 210.960938 MB of memory in use. ENERGY: 3534000 668.4306 1882.3769 1860.3609 118.0006 -212539.3565 18051.1306 0.0000 0.0000 34312.0643 -155646.9926 297.0422 -189959.0569 -155553.8917 298.7972 -48.3102 -17.6804 562326.1534 -2.0252 -2.0111 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3535000 WRITING COORDINATES TO RESTART FILE AT STEP 3535000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3535000 -177.267 254.334 190.64 254.334 -306.701 105.743 190.64 105.743 -28.6091 GPRESSURE: 3535000 -165.372 241.087 152.201 325.683 -266.817 136.931 171.031 103.966 14.8411 PRESSAVG: 3535000 -4.32074 -5.96706 1.73592 -5.96706 28.9965 17.4622 1.73589 17.4622 -30.4031 GPRESSAVG: 3535000 -4.24512 -6.41257 1.73832 -5.71341 28.9116 17.598 1.79739 16.9314 -30.3251 TIMING: 3535000 CPU: 9312.43, 0.00264866/step Wall: 9312.43, 0.00264866/step, 4.75655 hours remaining, 210.960938 MB of memory in use. ENERGY: 3535000 666.6619 1886.8255 1880.3064 105.3325 -212448.6126 17964.7874 0.0000 0.0000 34472.9922 -155471.7067 298.4353 -189944.6988 -155368.2018 299.3305 -170.8591 -139.1159 562236.9278 -1.9091 -1.8862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3535000 WRITING VELOCITIES TO RESTART FILE AT STEP 3535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3536000 -201.32 -264.618 -23.998 -264.618 -135.381 -1.74829 -23.9967 -1.74811 53.5597 GPRESSURE: 3536000 -122.453 -217.305 -33.6352 -309.439 -97.6088 -2.61241 20.3179 -32.5976 41.8054 PRESSAVG: 3536000 -50.784 5.82542 17.861 5.82541 4.33336 19.7031 17.861 19.7032 40.6489 GPRESSAVG: 3536000 -50.5918 5.95005 18.2324 5.31768 4.4071 19.5667 17.5322 20.3361 40.3489 TIMING: 3536000 CPU: 9315.04, 0.00261837/step Wall: 9315.04, 0.00261837/step, 4.70143 hours remaining, 210.960938 MB of memory in use. ENERGY: 3536000 667.1058 1906.0020 1836.2289 111.0267 -213262.0914 18229.7575 0.0000 0.0000 34709.6062 -155802.3643 300.4837 -190511.9705 -155714.4046 299.9798 -94.3803 -59.4189 562451.9381 -1.9339 -1.9453 LDB: ============= START OF LOAD BALANCING ============== 9319.19 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9319.19 LDB: =============== DONE WITH MIGRATION ================ 9319.19 LDB: ============= START OF LOAD BALANCING ============== 9319.45 LDB: Largest compute 5797 load 0.025505 is 21.2% of average load 0.120356 LDB: Average compute 0.001362 is 1.1% of average load 0.120356 LDB: TIME 9319.46 LOAD: AVG 0.120356 MAX 0.164761 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 9319.46 LOAD: AVG 0.120356 MAX 0.164761 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 9319.46 LOAD: AVG 0.120356 MAX 0.164761 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9319.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9319.46 PRESSURE: 3537000 -56.4018 -105.909 -37.7857 -105.91 -64.8913 -90.0533 -37.7855 -90.0535 -218.716 GPRESSURE: 3537000 -0.173216 -74.2527 50.4898 -101.726 -50.7434 77.0336 -22.9269 -113.235 -193.942 PRESSAVG: 3537000 -15.5956 -33.0898 -5.5425 -33.0899 -4.33039 -11.277 -5.54251 -11.277 18.4867 GPRESSAVG: 3537000 -16.011 -32.9295 -6.00777 -32.7263 -3.90187 -10.6801 -5.22994 -11.2654 18.4747 TIMING: 3537000 CPU: 9317.65, 0.00260659/step Wall: 9317.65, 0.00260659/step, 4.67955 hours remaining, 212.484375 MB of memory in use. ENERGY: 3537000 615.6110 1854.0007 1851.2760 106.6451 -213028.7773 17989.5784 0.0000 0.0000 34413.0975 -156198.5685 297.9168 -190611.6660 -156095.6251 298.8125 -113.3362 -81.6196 560795.4311 -0.4798 -0.4794 PRESSURE: 3538000 -170.921 -56.9151 130.144 -56.9153 273.035 74.0494 130.143 74.0502 7.05957 GPRESSURE: 3538000 -133.145 -17.1659 112.846 -57.7304 350.864 72.5028 111.027 58.5261 -18.1309 PRESSAVG: 3538000 9.46938 -17.4952 20.9448 -17.4952 34.9096 1.92688 20.9448 1.92687 -32.7975 GPRESSAVG: 3538000 9.65468 -18.0412 20.8167 -16.7765 34.5177 1.34457 21.4474 1.6265 -32.8541 TIMING: 3538000 CPU: 9320.24, 0.00259066/step Wall: 9320.24, 0.00259066/step, 4.65024 hours remaining, 212.687500 MB of memory in use. ENERGY: 3538000 623.1307 1874.9716 1819.4745 112.0161 -213420.5529 18286.1425 0.0000 0.0000 34784.4655 -155920.3520 301.1318 -190704.8174 -155821.9591 298.2119 36.3910 66.5293 560305.9766 3.8605 3.7728 PRESSURE: 3539000 -60.9297 -51.6551 -48.4548 -51.6556 -54.4743 -17.7467 -48.455 -17.7475 -50.4122 GPRESSURE: 3539000 -10.277 -33.8257 -14.8427 -112.81 -36.6244 51.7621 -59.7641 -73.8782 -21.3747 PRESSAVG: 3539000 16.4395 10.0933 8.51987 10.0933 -18.3217 -12.3076 8.5199 -12.3076 5.40652 GPRESSAVG: 3539000 16.2892 10.5385 8.62163 9.20064 -18.2222 -12.1377 8.34147 -12.0383 5.4325 TIMING: 3539000 CPU: 9322.83, 0.0025852/step Wall: 9322.83, 0.0025852/step, 4.63971 hours remaining, 212.687500 MB of memory in use. ENERGY: 3539000 648.3918 1908.0321 1818.3900 110.8001 -212933.5355 18060.4504 0.0000 0.0000 34541.7843 -155845.6868 299.0309 -190387.4711 -155749.8436 299.3547 -55.2721 -22.7587 561394.1782 1.1748 1.1665 PRESSURE: 3540000 -224.499 154.143 50.02 154.143 222.778 -23.2259 50.02 -23.2268 -122.646 GPRESSURE: 3540000 -160.15 155.919 87.6244 103.928 213.771 -45.9763 26.8618 -23.934 -69.7346 PRESSAVG: 3540000 20.747 32.6037 22.2208 32.6037 -19.662 -6.96036 22.2208 -6.96043 16.2202 GPRESSAVG: 3540000 20.9629 32.6422 22.2363 32.6822 -20.0164 -6.39826 22.6496 -7.44131 16.3435 TIMING: 3540000 CPU: 9325.42, 0.00259466/step Wall: 9325.42, 0.00259466/step, 4.65598 hours remaining, 212.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540000 657.2125 1915.3617 1825.7517 105.0997 -213036.4229 18121.2441 0.0000 0.0000 34649.7789 -155761.9743 299.9658 -190411.7532 -155667.5217 299.3863 -41.4555 -5.3713 562208.0765 5.7684 5.7633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3540000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3540000 WRITING COORDINATES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9329.63 LDB: ============== END OF LOAD BALANCING =============== 9329.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9329.63 LDB: ============= START OF LOAD BALANCING ============== 9329.89 LDB: Largest compute 5797 load 0.024735 is 20.6% of average load 0.120321 LDB: Average compute 0.001365 is 1.1% of average load 0.120321 LDB: TIME 9329.89 LOAD: AVG 0.120321 MAX 0.166533 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.008 MB LDB: TIME 9329.89 LOAD: AVG 0.120321 MAX 0.166533 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.012 MB LDB: TIME 9329.89 LOAD: AVG 0.120321 MAX 0.166533 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9329.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9329.9 PRESSURE: 3541000 -90.753 -165.698 96.2874 -165.698 -52.8294 79.9456 96.2876 79.9447 -67.9081 GPRESSURE: 3541000 -91.9748 -167.733 75.4238 -165.678 -26.2633 128.964 162.264 108.413 -3.71871 PRESSAVG: 3541000 9.71348 -33.8447 21.5622 -33.8447 17.5813 10.4624 21.5622 10.4624 -31.1022 GPRESSAVG: 3541000 9.30185 -34.2435 21.6983 -33.3631 18.0826 10.2623 21.2226 10.7347 -31.2196 TIMING: 3541000 CPU: 9328.09, 0.00266632/step Wall: 9328.09, 0.00266632/step, 4.78383 hours remaining, 211.332031 MB of memory in use. ENERGY: 3541000 635.9335 1948.1450 1820.0493 102.1567 -213180.9748 18043.1168 0.0000 0.0000 34794.9021 -155836.6714 301.2221 -190631.5734 -155742.8748 299.1876 -70.4968 -40.6523 561679.7836 -1.2691 -1.2784 PRESSURE: 3542000 10.1977 59.9969 -43.3242 59.9971 135.174 -195.397 -43.3244 -195.396 -3.50729 GPRESSURE: 3542000 5.55192 -7.63154 -87.885 73.0602 213.308 -220.932 8.06176 -127.816 25.4006 PRESSAVG: 3542000 27.7047 9.13281 6.21702 9.13283 27.9864 -25.798 6.217 -25.798 -39.4433 GPRESSAVG: 3542000 27.928 9.41256 6.20575 8.81186 27.7807 -26.1665 6.55355 -25.2624 -39.2876 TIMING: 3542000 CPU: 9330.67, 0.00258085/step Wall: 9330.67, 0.00258085/step, 4.62975 hours remaining, 211.332031 MB of memory in use. ENERGY: 3542000 639.5369 1881.7126 1828.7495 112.2197 -212807.1530 18024.5400 0.0000 0.0000 34322.0547 -155998.3395 297.1287 -190320.3942 -155904.2705 298.7413 47.2881 81.4202 560763.0376 5.4159 5.4737 PRESSURE: 3543000 -10.1875 -49.7859 -8.51625 -49.7852 160.945 -162.772 -8.51703 -162.771 -78.3048 GPRESSURE: 3543000 61.3757 -3.46902 -6.86864 -155.013 172.261 -224.086 -41.569 -104.938 -58.0613 PRESSAVG: 3543000 -2.48122 8.01077 22.8974 8.01077 29.5587 -36.6895 22.8974 -36.6895 -13.1086 GPRESSAVG: 3543000 -2.26903 7.80796 22.2861 7.86385 29.5254 -36.2765 22.8167 -37.0785 -13.3948 TIMING: 3543000 CPU: 9333.25, 0.00258487/step Wall: 9333.25, 0.00258487/step, 4.63626 hours remaining, 211.332031 MB of memory in use. ENERGY: 3543000 633.8745 1846.7298 1824.8338 103.5315 -212781.7284 18165.1283 0.0000 0.0000 34385.8464 -155821.7840 297.6809 -190207.6304 -155728.6799 298.9546 24.1508 58.5252 563226.0293 4.6563 4.6205 PRESSURE: 3544000 -95.5292 61.4869 133.019 61.4875 178.314 122.227 133.018 122.229 -13.418 GPRESSURE: 3544000 -65.5041 -41.9652 69.4958 64.7322 174.302 18.8671 128.925 133.343 73.6045 PRESSAVG: 3544000 6.40051 4.39974 26.1914 4.39974 -2.72826 4.4849 26.1914 4.48489 20.9233 GPRESSAVG: 3544000 6.29739 4.15982 26.5406 4.63254 -2.66064 4.0879 25.8806 4.31887 20.844 TIMING: 3544000 CPU: 9335.84, 0.00258521/step Wall: 9335.84, 0.00258521/step, 4.63614 hours remaining, 211.332031 MB of memory in use. ENERGY: 3544000 660.4830 1879.2899 1830.1896 99.4489 -213053.1087 18216.1809 0.0000 0.0000 34420.4724 -155947.0440 297.9807 -190367.5164 -155847.5088 298.4572 23.1221 60.8009 561340.6998 8.1985 8.1602 LDB: ============= START OF LOAD BALANCING ============== 9339.98 LDB: ============== END OF LOAD BALANCING =============== 9339.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9339.99 LDB: ============= START OF LOAD BALANCING ============== 9340.24 LDB: Largest compute 5797 load 0.024051 is 20.0% of average load 0.120219 LDB: Average compute 0.001359 is 1.1% of average load 0.120219 LDB: TIME 9340.25 LOAD: AVG 0.120219 MAX 0.165389 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 9340.25 LOAD: AVG 0.120219 MAX 0.165389 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 9340.25 LOAD: AVG 0.120219 MAX 0.165389 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9340.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9340.25 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3545000 WRITING COORDINATES TO RESTART FILE AT STEP 3545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3545000 -26.9932 -93.966 -5.83365 -93.9669 -288.616 1.34278 -5.83459 1.34275 -248.544 GPRESSURE: 3545000 -9.59842 -90.098 89.3838 -12.9689 -250.149 24.1598 -114.081 51.7549 -194.776 PRESSAVG: 3545000 -1.61627 -9.42501 10.3997 -9.425 34.4727 14.0609 10.3997 14.0609 -27.4717 GPRESSAVG: 3545000 -1.48058 -9.19339 10.4152 -9.3254 34.4624 14.0584 10.3578 14.2891 -27.4404 TIMING: 3545000 CPU: 9338.47, 0.00263465/step Wall: 9338.47, 0.00263465/step, 4.72408 hours remaining, 211.585938 MB of memory in use. ENERGY: 3545000 638.6157 1946.0957 1837.0185 97.3386 -212590.0337 17806.8694 0.0000 0.0000 34537.8820 -155726.2139 298.9971 -190264.0958 -155624.6317 298.8931 -188.0509 -151.5078 561827.9373 1.7949 1.8471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3545000 PRESSURE: 3546000 -43.921 105.53 210.635 105.529 -57.1073 19.9508 210.635 19.9508 -78.8895 GPRESSURE: 3546000 -47.6412 140.512 273.189 115.503 -28.2565 -1.20507 191.66 40.5054 -3.9273 PRESSAVG: 3546000 -15.879 -23.0744 21.7393 -23.0744 19.634 0.0186755 21.7393 0.0186542 -32.2814 GPRESSAVG: 3546000 -16.1149 -23.3159 21.8256 -22.8977 19.754 -0.242086 22.2899 -0.353705 -31.8448 TIMING: 3546000 CPU: 9341.06, 0.00258733/step Wall: 9341.06, 0.00258733/step, 4.63851 hours remaining, 211.585938 MB of memory in use. ENERGY: 3546000 650.6389 1915.5116 1824.2951 105.6894 -212887.9055 18305.0754 0.0000 0.0000 34407.2801 -155679.4149 297.8665 -190086.6950 -155586.1800 299.6341 -59.9726 -26.6083 563220.9527 -9.5088 -9.4019 PRESSURE: 3547000 101.632 72.0276 -14.8019 72.0278 -315.248 217.469 -14.8013 217.469 -10.2293 GPRESSURE: 3547000 151.206 85.1333 55.0686 15.7664 -274.682 70.1893 -21.2733 283.335 -16.3506 PRESSAVG: 3547000 -8.16529 20.3831 -1.73109 20.3831 -6.94994 23.8093 -1.73109 23.8093 -2.24379 GPRESSAVG: 3547000 -8.03788 20.2805 -1.57175 19.6287 -6.89899 23.8463 -2.1748 23.8112 -2.32209 TIMING: 3547000 CPU: 9343.66, 0.00259796/step Wall: 9343.66, 0.00259796/step, 4.65684 hours remaining, 211.585938 MB of memory in use. ENERGY: 3547000 628.0895 1911.1135 1835.8357 107.4811 -213321.8103 18182.1934 0.0000 0.0000 34666.1273 -155990.9698 300.1073 -190657.0971 -155896.2682 299.3882 -74.6152 -46.6089 563890.4276 -5.7863 -5.7530 PRESSURE: 3548000 177.972 -105.685 56.3632 -105.685 -118.624 -115.127 56.3647 -115.127 81.6847 GPRESSURE: 3548000 187.564 -40.8274 37.0492 -97.5688 -29.694 -116.751 -2.86207 -59.1754 86.2463 PRESSAVG: 3548000 -6.1911 -34.6522 -8.50268 -34.6522 17.5597 -10.5094 -8.5027 -10.5094 -19.3471 GPRESSAVG: 3548000 -6.35041 -34.6511 -8.75046 -34.103 17.6797 -10.6579 -8.27979 -10.4749 -19.2266 TIMING: 3548000 CPU: 9346.24, 0.00258335/step Wall: 9346.24, 0.00258335/step, 4.62993 hours remaining, 211.585938 MB of memory in use. ENERGY: 3548000 635.8943 1913.0446 1825.3159 110.2529 -213122.9089 18129.7367 0.0000 0.0000 34488.0453 -156020.6191 298.5657 -190508.6644 -155920.9930 298.8821 47.0109 81.3721 560631.0541 -2.6595 -2.6325 LDB: ============= START OF LOAD BALANCING ============== 9350.39 LDB: ============== END OF LOAD BALANCING =============== 9350.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9350.39 LDB: ============= START OF LOAD BALANCING ============== 9350.65 LDB: Largest compute 5797 load 0.024992 is 20.8% of average load 0.120276 LDB: Average compute 0.001355 is 1.1% of average load 0.120276 LDB: TIME 9350.65 LOAD: AVG 0.120276 MAX 0.163418 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 9350.65 LOAD: AVG 0.120276 MAX 0.163418 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 9350.65 LOAD: AVG 0.120276 MAX 0.163418 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 9350.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9350.66 PRESSURE: 3549000 4.36836 -15.0226 98.5117 -15.0219 -68.5898 -132.187 98.5119 -132.188 128.789 GPRESSURE: 3549000 42.2165 -69.0519 45.3104 -72.7176 0.223641 -169.386 81.8534 -29.6863 122.863 PRESSAVG: 3549000 -30.2978 -22.484 -8.10002 -22.484 13.2979 12.5888 -8.10002 12.5889 22.8862 GPRESSAVG: 3549000 -30.2453 -22.6924 -7.90908 -22.2784 13.4417 12.9669 -7.83153 12.3423 22.6879 TIMING: 3549000 CPU: 9348.85, 0.00260381/step Wall: 9348.85, 0.00260381/step, 4.66589 hours remaining, 212.160156 MB of memory in use. ENERGY: 3549000 647.0602 1910.1558 1842.8138 103.8985 -213326.1476 18274.6476 0.0000 0.0000 34586.7479 -155960.8239 299.4201 -190547.5717 -155860.7380 298.6467 21.5224 55.1011 560403.9773 1.9621 1.9615 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3550000 WRITING COORDINATES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3550000 185.253 16.007 85.5623 16.0061 7.07118 -40.8183 85.5622 -40.8174 -22.7561 GPRESSURE: 3550000 192.864 18.2771 98.6405 -56.2744 80.8249 -51.8255 21.7428 -63.0818 4.5918 PRESSAVG: 3550000 -34.956 30.0958 -4.6699 30.0959 16.9773 47.1198 -4.66988 47.1198 6.77559 GPRESSAVG: 3550000 -34.9584 30.664 -4.29437 29.8113 16.7387 47.0965 -5.14398 47.1088 6.82135 TIMING: 3550000 CPU: 9351.5, 0.00264991/step Wall: 9351.5, 0.00264991/step, 4.74775 hours remaining, 212.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3550000 615.6950 1918.4166 1853.7471 107.9662 -213322.0779 18460.9400 0.0000 0.0000 34532.9139 -155832.3990 298.9541 -190365.3130 -155738.0509 298.5776 56.5227 92.7602 560968.8323 -3.7343 -3.7995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3550000 WRITING VELOCITIES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3551000 -47.6614 65.1276 16.3233 65.129 163.667 62.2967 16.3227 62.2968 -271.292 GPRESSURE: 3551000 -14.0008 47.2731 -32.5032 80.5934 177.964 105.512 98.5657 110.152 -220.806 PRESSAVG: 3551000 15.9236 18.4834 -23.9715 18.4834 28.9613 -16.953 -23.9715 -16.953 -46.3104 GPRESSAVG: 3551000 15.6823 18.2239 -24.2996 18.1661 28.728 -17.1852 -23.307 -16.9301 -46.0766 TIMING: 3551000 CPU: 9354.08, 0.00258647/step Wall: 9354.08, 0.00258647/step, 4.63338 hours remaining, 212.160156 MB of memory in use. ENERGY: 3551000 663.6020 1812.7369 1821.2091 101.9854 -213104.4505 18256.9211 0.0000 0.0000 34466.8790 -155981.1169 298.3824 -190447.9959 -155891.4125 298.8920 -51.7620 -18.9477 562319.8151 -0.4752 -0.5554 PRESSURE: 3552000 247.028 -142.9 -47.6576 -142.9 232.536 175.222 -47.656 175.222 61.157 GPRESSURE: 3552000 309.344 -115.718 -31.1893 -154.01 221.605 39.3499 -57.4783 225.53 107.177 PRESSAVG: 3552000 5.09624 1.65182 -22.9468 1.65184 11.4552 -7.66995 -22.9468 -7.66994 0.522108 GPRESSAVG: 3552000 5.06379 1.85237 -23.0153 1.54711 11.4268 -7.91162 -23.2768 -8.04788 0.667621 TIMING: 3552000 CPU: 9356.68, 0.00259361/step Wall: 9356.68, 0.00259361/step, 4.64544 hours remaining, 212.160156 MB of memory in use. ENERGY: 3552000 633.3258 1987.3436 1810.1701 106.9696 -213398.9041 18364.1481 0.0000 0.0000 34464.2751 -156032.6717 298.3599 -190496.9469 -155946.1842 298.8434 180.2402 212.7085 560337.2972 5.6912 5.7194 LDB: ============= START OF LOAD BALANCING ============== 9360.82 LDB: ============== END OF LOAD BALANCING =============== 9360.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9360.82 LDB: ============= START OF LOAD BALANCING ============== 9361.08 LDB: Largest compute 5797 load 0.023610 is 19.6% of average load 0.120265 LDB: Average compute 0.001358 is 1.1% of average load 0.120265 LDB: TIME 9361.08 LOAD: AVG 0.120265 MAX 0.164733 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 9361.08 LOAD: AVG 0.120265 MAX 0.164733 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: TIME 9361.08 LOAD: AVG 0.120265 MAX 0.164733 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: ============== END OF LOAD BALANCING =============== 9361.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9361.09 PRESSURE: 3553000 -115.163 92.3103 -148.583 92.3096 -11.0707 -66.8777 -148.583 -66.8778 55.5904 GPRESSURE: 3553000 -125.153 129.061 -96.7344 -32.1559 35.2045 -106.057 -185.18 -55.4334 112.586 PRESSAVG: 3553000 -10.2747 29.6423 8.18982 29.6422 2.35824 9.94724 8.18983 9.94726 -0.607766 GPRESSAVG: 3553000 -10.4417 29.3827 7.90165 30.1222 2.47995 9.66161 8.18926 10.4519 -0.566079 TIMING: 3553000 CPU: 9359.28, 0.00260185/step Wall: 9359.28, 0.00260185/step, 4.65947 hours remaining, 210.757812 MB of memory in use. ENERGY: 3553000 642.6863 1932.1862 1823.7967 96.4680 -212621.2009 18059.7882 0.0000 0.0000 34376.9131 -155689.3623 297.6036 -190066.2753 -155601.4889 298.3258 -23.5479 7.5458 561745.9132 -2.8414 -2.8426 PRESSURE: 3554000 -186.382 -81.5694 -40.4115 -81.57 -83.7767 122.478 -40.4115 122.478 -145.46 GPRESSURE: 3554000 -128.751 -87.8853 66.4293 -31.6127 -74.7152 121.505 -113.719 53.732 -105.775 PRESSAVG: 3554000 20.3195 14.3868 -11.104 14.3868 -25.6857 -17.2754 -11.104 -17.2754 -12.8511 GPRESSAVG: 3554000 20.2728 14.5996 -10.4726 14.4117 -25.5158 -16.9982 -11.8582 -17.561 -12.8047 TIMING: 3554000 CPU: 9361.86, 0.00258297/step Wall: 9361.86, 0.00258297/step, 4.62495 hours remaining, 210.757812 MB of memory in use. ENERGY: 3554000 622.3575 1892.7934 1844.5477 114.4236 -212600.3120 17948.2876 0.0000 0.0000 34648.0867 -155529.8156 299.9511 -190177.9022 -155443.0985 299.4950 -138.5394 -103.0804 562323.5639 -6.0724 -6.0159 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3555000 WRITING COORDINATES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3555000 -64.0949 13.0215 -153.598 13.0199 -286.215 251.296 -153.598 251.297 -99.2434 GPRESSURE: 3555000 -57.4042 -46.0742 -115.773 44.097 -257.849 218.111 -160.06 244.463 -49.4452 PRESSAVG: 3555000 -5.07016 11.8197 -36.3107 11.8197 -11.9792 25.38 -36.3107 25.3799 24.8949 GPRESSAVG: 3555000 -5.07099 11.3411 -36.4285 11.7957 -12.1281 25.6544 -35.8392 25.2182 24.8713 TIMING: 3555000 CPU: 9364.48, 0.00262307/step Wall: 9364.48, 0.00262307/step, 4.69602 hours remaining, 210.757812 MB of memory in use. ENERGY: 3555000 622.6803 1833.9130 1863.8204 105.5109 -212616.6912 17858.1970 0.0000 0.0000 34744.4207 -155588.1489 300.7851 -190332.5696 -155490.2546 299.2886 -149.8510 -121.5662 560493.9748 2.6152 2.5574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3555000 PRESSURE: 3556000 145.842 -40.1606 -12.3498 -40.1602 -96.3145 49.0118 -12.3501 49.0114 68.9811 GPRESSURE: 3556000 160.376 -96.4665 13.9645 35.725 -6.02743 -20.2382 1.57019 118.726 54.811 PRESSAVG: 3556000 -11.2299 -24.5049 -31.3022 -24.5049 1.28423 24.2846 -31.3022 24.2846 0.940969 GPRESSAVG: 3556000 -11.3727 -24.0304 -31.2615 -25.0631 1.20189 24.5046 -31.1593 24.288 1.07914 TIMING: 3556000 CPU: 9367.07, 0.00258963/step Wall: 9367.07, 0.00258963/step, 4.63543 hours remaining, 210.757812 MB of memory in use. ENERGY: 3556000 620.3628 1888.0931 1836.5168 108.7382 -212677.1424 18043.0743 0.0000 0.0000 34669.3493 -155511.0079 300.1352 -190180.3572 -155415.1886 299.6002 39.5028 69.7200 563113.5630 -3.0016 -3.0306 LDB: ============= START OF LOAD BALANCING ============== 9371.21 LDB: ============== END OF LOAD BALANCING =============== 9371.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9371.21 LDB: ============= START OF LOAD BALANCING ============== 9371.47 LDB: Largest compute 5797 load 0.023079 is 19.2% of average load 0.120314 LDB: Average compute 0.001351 is 1.1% of average load 0.120314 LDB: TIME 9371.48 LOAD: AVG 0.120314 MAX 0.167222 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 9371.48 LOAD: AVG 0.120314 MAX 0.167222 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: TIME 9371.48 LOAD: AVG 0.120314 MAX 0.167222 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9371.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9371.48 PRESSURE: 3557000 -104.585 -54.1709 2.85082 -54.1716 -130.797 110.147 2.8509 110.148 -283.936 GPRESSURE: 3557000 -45.1894 -109.173 -66.0455 -59.6592 -163.959 68.727 23.0677 89.2494 -218.421 PRESSAVG: 3557000 -2.13414 14.7213 29.6439 14.7213 -17.5393 25.0295 29.6439 25.0295 16.9816 GPRESSAVG: 3557000 -1.98527 14.7703 29.4501 15.0935 -17.7686 24.8665 29.7129 25.3466 17.0128 TIMING: 3557000 CPU: 9369.67, 0.00259758/step Wall: 9369.67, 0.00259758/step, 4.64894 hours remaining, 211.527344 MB of memory in use. ENERGY: 3557000 638.0528 1904.2031 1849.5057 114.7292 -212744.4204 17829.3776 0.0000 0.0000 34595.5743 -155812.9777 299.4965 -190408.5520 -155710.1589 300.0319 -173.1060 -142.5231 560705.9460 -0.8973 -0.9137 PRESSURE: 3558000 -22.9168 9.32249 -48.3405 9.32342 -182.259 238.268 -48.3416 238.267 129.893 GPRESSURE: 3558000 15.4595 -33.3698 -10.5972 3.21127 -130.862 248.226 -51.6615 130.26 146.941 PRESSAVG: 3558000 -10.1716 -4.29807 -15.8775 -4.29806 18.556 -10.8833 -15.8776 -10.8833 -5.14513 GPRESSAVG: 3558000 -10.3904 -4.09022 -15.9202 -4.68114 18.8822 -10.8856 -16.0222 -10.7836 -5.2596 TIMING: 3558000 CPU: 9372.26, 0.00258674/step Wall: 9372.26, 0.00258674/step, 4.62883 hours remaining, 211.527344 MB of memory in use. ENERGY: 3558000 633.7001 1861.8235 1847.6425 112.0670 -213007.4291 18122.4484 0.0000 0.0000 34745.7260 -155684.0215 300.7964 -190429.7475 -155588.5415 299.3338 -25.0945 10.5130 561322.9298 1.0798 1.0774 PRESSURE: 3559000 20.3994 -163.668 90.4593 -163.669 -37.1292 -11.6923 90.4591 -11.6929 -100.999 GPRESSURE: 3559000 -11.8484 -71.3398 40.1533 -169.892 0.829413 -83.2289 49.3242 -18.4927 -16.5414 PRESSAVG: 3559000 -22.1839 7.08528 2.02612 7.08531 10.4409 18.0537 2.02614 18.0537 4.61726 GPRESSAVG: 3559000 -21.9885 6.625 2.14547 7.18022 10.2585 17.7174 1.67782 17.8031 4.76424 TIMING: 3559000 CPU: 9374.86, 0.00259911/step Wall: 9374.86, 0.00259911/step, 4.65024 hours remaining, 211.527344 MB of memory in use. ENERGY: 3559000 646.0000 1882.5284 1852.0247 113.2170 -212874.2011 18136.8095 0.0000 0.0000 34603.6942 -155639.9274 299.5668 -190243.6216 -155549.7666 299.1842 -39.2428 -9.1868 561958.9485 -2.3753 -2.3219 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3560000 WRITING COORDINATES TO RESTART FILE AT STEP 3560000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3560000 -258.902 96.2094 117.967 96.2095 -231.01 -2.23648 117.966 -2.23799 -370.618 GPRESSURE: 3560000 -258.532 155.316 127.737 -0.116345 -163.86 -39.8019 88.4416 -29.5349 -350.748 PRESSAVG: 3560000 38.9685 35.8397 -34.7942 35.8397 -7.37909 4.69637 -34.7942 4.69636 -19.0755 GPRESSAVG: 3560000 38.8862 35.5688 -35.2013 35.9268 -7.43076 5.10051 -34.3822 4.29492 -19.038 TIMING: 3560000 CPU: 9377.47, 0.00261641/step Wall: 9377.47, 0.00261641/step, 4.68047 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560000 645.9432 1907.9642 1811.0686 109.3607 -212136.1044 17696.5009 0.0000 0.0000 34586.5228 -155378.7440 299.4182 -189965.2668 -155271.9038 299.5112 -286.8436 -257.7133 564274.8118 4.1713 4.1391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3560000 WRITING VELOCITIES TO RESTART FILE AT STEP 3560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9381.63 LDB: ============== END OF LOAD BALANCING =============== 9381.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9381.63 LDB: ============= START OF LOAD BALANCING ============== 9381.89 LDB: Largest compute 5797 load 0.025840 is 21.5% of average load 0.120313 LDB: Average compute 0.001354 is 1.1% of average load 0.120313 LDB: TIME 9381.89 LOAD: AVG 0.120313 MAX 0.167442 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.738 MB LDB: TIME 9381.89 LOAD: AVG 0.120313 MAX 0.167442 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.938 MB LDB: TIME 9381.89 LOAD: AVG 0.120313 MAX 0.167442 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.938 MB LDB: ============== END OF LOAD BALANCING =============== 9381.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9381.9 PRESSURE: 3561000 -137.019 72.5444 -151.819 72.5444 -60.5729 73.9717 -151.819 73.9722 -141.197 GPRESSURE: 3561000 -141.162 9.31229 -153.367 117.01 -25.9258 122.145 -116.784 20.0724 -78.7307 PRESSAVG: 3561000 1.12185 -1.05642 -7.94307 -1.05643 -0.810325 -24.6789 -7.94305 -24.6789 -7.19031 GPRESSAVG: 3561000 1.43449 -0.932356 -7.94754 -1.21379 -0.925226 -24.6969 -7.93359 -24.6351 -7.34195 TIMING: 3561000 CPU: 9380.1, 0.00262922/step Wall: 9380.1, 0.00262922/step, 4.70266 hours remaining, 211.199219 MB of memory in use. ENERGY: 3561000 647.3021 1860.8062 1844.2239 99.5172 -212398.6004 18148.2951 0.0000 0.0000 34470.2199 -155328.2360 298.4113 -189798.4558 -155233.6592 300.2336 -112.9294 -81.9395 564519.3854 -2.2929 -2.2776 PRESSURE: 3562000 -326.847 127.644 116.357 127.643 19.7069 147.072 116.356 147.072 13.1212 GPRESSURE: 3562000 -263.7 152.681 115.877 82.9886 45.1783 81.6781 70.9404 203.368 25.1894 PRESSAVG: 3562000 -8.06782 2.18135 -14.9822 2.18137 -36.3359 -25.4409 -14.9822 -25.4409 41.8615 GPRESSAVG: 3562000 -8.16561 2.4322 -14.8688 2.2505 -36.1894 -25.6904 -14.7607 -25.1258 41.6342 TIMING: 3562000 CPU: 9382.7, 0.0026003/step Wall: 9382.7, 0.0026003/step, 4.6502 hours remaining, 211.199219 MB of memory in use. ENERGY: 3562000 626.3921 1859.8038 1835.9275 103.6036 -212493.3156 17980.3082 0.0000 0.0000 34591.0947 -155496.1858 299.4578 -190087.2806 -155401.5156 300.2526 -98.0062 -64.4440 562879.0912 -0.8474 -0.9069 PRESSURE: 3563000 140.962 32.7213 -5.3469 32.7211 93.3385 -175.289 -5.34764 -175.289 209.038 GPRESSURE: 3563000 185.049 46.9384 -97.44 45.6037 118.668 -193.161 -8.47878 -128.565 236.877 PRESSAVG: 3563000 31.5836 25.7972 -4.36567 25.7972 -17.9089 13.0881 -4.3657 13.088 -14.7366 GPRESSAVG: 3563000 31.8056 25.7582 -4.27415 25.7256 -18.3145 12.8191 -4.73623 13.2178 -14.8167 TIMING: 3563000 CPU: 9385.3, 0.00259835/step Wall: 9385.3, 0.00259835/step, 4.646 hours remaining, 211.199219 MB of memory in use. ENERGY: 3563000 646.5760 1912.6165 1842.3962 109.6668 -212926.4642 18273.3672 0.0000 0.0000 34529.5971 -155612.2443 298.9254 -190141.8414 -155515.8805 300.1146 147.7795 180.1983 562546.9353 -0.3540 -0.4419 PRESSURE: 3564000 158.183 51.6766 -15.0219 51.6752 50.6775 -17.7203 -15.0221 -17.7198 33.7191 GPRESSURE: 3564000 188.314 -52.7891 -70.2675 98.6822 78.6629 23.262 -55.8426 -11.6455 68.3639 PRESSAVG: 3564000 -16.7644 -0.0831278 10.1872 -0.0830906 26.2332 -4.32726 10.1872 -4.3273 16.7018 GPRESSAVG: 3564000 -17.289 -0.577059 10.1877 0.104255 26.3797 -3.67492 10.1126 -4.41306 16.8872 TIMING: 3564000 CPU: 9387.9, 0.00259784/step Wall: 9387.9, 0.00259784/step, 4.64435 hours remaining, 211.199219 MB of memory in use. ENERGY: 3564000 643.2505 1903.5622 1838.5744 102.1183 -213162.2118 18397.9750 0.0000 0.0000 34734.0271 -155542.7043 300.6951 -190276.7314 -155444.9691 299.8162 80.8598 111.7803 561764.9917 8.7235 8.6593 LDB: ============= START OF LOAD BALANCING ============== 9392.04 LDB: ============== END OF LOAD BALANCING =============== 9392.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9392.05 LDB: ============= START OF LOAD BALANCING ============== 9392.31 LDB: Largest compute 5797 load 0.024898 is 20.7% of average load 0.120385 LDB: Average compute 0.001348 is 1.1% of average load 0.120385 LDB: TIME 9392.31 LOAD: AVG 0.120385 MAX 0.167961 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.188 MB LDB: TIME 9392.31 LOAD: AVG 0.120385 MAX 0.167961 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.262 MB LDB: TIME 9392.31 LOAD: AVG 0.120385 MAX 0.167961 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9392.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9392.32 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3565000 WRITING COORDINATES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3565000 -64.4984 -19.6194 156.382 -19.621 -3.38845 121.645 156.382 121.645 -67.4871 GPRESSURE: 3565000 8.71821 -27.1914 143.33 -103.267 11.756 224.766 123.428 61.355 -58.0232 PRESSAVG: 3565000 -33.1899 7.40525 6.52693 7.40525 2.04704 -1.0689 6.52692 -1.06891 42.8996 GPRESSAVG: 3565000 -33.0654 7.60825 6.59362 6.75831 2.24867 -0.928725 6.52183 -1.25323 42.6829 TIMING: 3565000 CPU: 9391.02, 0.00312277/step Wall: 9391.02, 0.00312277/step, 5.58195 hours remaining, 212.242188 MB of memory in use. ENERGY: 3565000 634.1219 1907.2225 1825.9982 106.5509 -212855.9172 18058.6929 0.0000 0.0000 34492.7282 -155830.6025 298.6062 -190323.3307 -155736.9145 299.6162 -45.1246 -12.5163 561702.2585 3.9189 3.9554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3565000 WRITING VELOCITIES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3566000 -60.8767 -99.3142 22.0302 -99.314 -188.715 -12.3484 22.0301 -12.3473 -163.872 GPRESSURE: 3566000 -26.967 -127.177 3.31142 -161.309 -122.391 56.7722 -8.45285 -26.7385 -153.156 PRESSAVG: 3566000 -45.7818 20.5977 27.8796 20.5977 8.06734 -9.52032 27.8796 -9.52035 33.3804 GPRESSAVG: 3566000 -45.6179 20.8624 27.4283 20.7934 7.77927 -9.77673 28.2209 -9.26018 33.3495 TIMING: 3566000 CPU: 9393.63, 0.00261047/step Wall: 9393.63, 0.00261047/step, 4.66548 hours remaining, 212.242188 MB of memory in use. ENERGY: 3566000 657.2520 1900.7541 1845.4269 116.6541 -213015.7291 18131.9945 0.0000 0.0000 34384.6563 -155978.9912 297.6706 -190363.6475 -155889.4452 298.3985 -137.8213 -100.8379 564258.7351 -1.4447 -1.4964 PRESSURE: 3567000 -20.469 -8.44931 45.9011 -8.44957 -152.285 -33.5383 45.9017 -33.5377 -21.6622 GPRESSURE: 3567000 12.893 28.4053 35.0273 21.8192 -98.2495 -41.9879 -10.5579 28.1745 -10.1318 PRESSAVG: 3567000 6.12651 34.0015 -6.75895 34.0015 -23.1255 -25.7153 -6.75895 -25.7153 3.61883 GPRESSAVG: 3567000 5.84039 33.804 -6.58671 34.3667 -23.3237 -25.6357 -6.75981 -26.1699 4.07327 TIMING: 3567000 CPU: 9396.25, 0.00261339/step Wall: 9396.25, 0.00261339/step, 4.66997 hours remaining, 212.242188 MB of memory in use. ENERGY: 3567000 647.7902 1926.8702 1826.0271 101.5330 -212704.9187 17861.6029 0.0000 0.0000 34520.2353 -155820.8601 298.8443 -190341.0954 -155731.2323 298.3796 -64.8055 -31.8294 562138.5614 -4.4600 -4.4700 PRESSURE: 3568000 104.39 41.9303 47.5112 41.93 90.801 -82.3624 47.5123 -82.3642 60.0961 GPRESSURE: 3568000 127.39 140.305 69.0193 -24.7426 103.396 -78.8811 32.1701 -0.538961 125.754 PRESSAVG: 3568000 -19.6414 13.7172 24.572 13.7172 6.24922 -16.563 24.572 -16.563 20.3802 GPRESSAVG: 3568000 -19.5191 13.4899 25.0079 13.6541 6.14238 -16.4029 24.3391 -16.4263 20.0946 TIMING: 3568000 CPU: 9398.85, 0.00260045/step Wall: 9398.85, 0.00260045/step, 4.64614 hours remaining, 212.242188 MB of memory in use. ENERGY: 3568000 636.9788 1882.7550 1843.6952 112.5215 -213081.4182 18191.4357 0.0000 0.0000 34589.3096 -155824.7223 299.4423 -190414.0319 -155728.1722 298.9724 85.0957 118.8465 561248.2092 2.3294 2.2393 LDB: ============= START OF LOAD BALANCING ============== 9402.99 LDB: ============== END OF LOAD BALANCING =============== 9402.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9403 LDB: ============= START OF LOAD BALANCING ============== 9403.26 LDB: Largest compute 5797 load 0.024985 is 20.8% of average load 0.120386 LDB: Average compute 0.001349 is 1.1% of average load 0.120386 LDB: TIME 9403.26 LOAD: AVG 0.120386 MAX 0.168192 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.711 MB LDB: TIME 9403.26 LOAD: AVG 0.120386 MAX 0.168192 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: TIME 9403.26 LOAD: AVG 0.120386 MAX 0.168192 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9403.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9403.27 PRESSURE: 3569000 142.654 20.8198 -155.128 20.8203 -77.5939 -37.6676 -155.128 -37.6682 44.7227 GPRESSURE: 3569000 177.757 -15.4107 -88.8756 13.4719 5.88735 -42.3037 -123.862 -48.4186 15.6781 PRESSAVG: 3569000 15.3386 22.2676 -16.9446 22.2676 -9.5406 -30.0037 -16.9446 -30.0037 1.16256 GPRESSAVG: 3569000 15.066 22.6618 -17.202 22.1214 -9.06907 -30.2494 -16.7784 -29.665 1.18483 TIMING: 3569000 CPU: 9401.46, 0.00261392/step Wall: 9401.46, 0.00261391/step, 4.66947 hours remaining, 211.000000 MB of memory in use. ENERGY: 3569000 588.5887 1866.0551 1836.0836 118.3684 -212333.9115 18046.4763 0.0000 0.0000 34312.0779 -155566.2615 297.0423 -189878.3394 -155463.0915 299.4254 36.5944 66.4408 562253.8397 2.3202 2.3939 PRESSURE: 3570000 -79.93 -26.8781 66.9615 -26.8783 -175.763 -10.6298 66.9614 -10.6303 61.2239 GPRESSURE: 3570000 -47.6484 -33.7165 111.153 50.4992 -151.278 -18.6594 19.4353 -38.2244 102.516 PRESSAVG: 3570000 10.674 23.4987 -6.50043 23.4987 11.7261 -8.11972 -6.50044 -8.11969 -13.0785 GPRESSAVG: 3570000 10.6177 23.4119 -6.51487 22.9801 11.6301 -7.87145 -6.89172 -8.49824 -12.9432 TIMING: 3570000 CPU: 9404.06, 0.00259508/step Wall: 9404.06, 0.00259508/step, 4.6351 hours remaining, 211.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570000 673.1927 1855.5456 1845.3484 104.8875 -212883.0922 18077.4469 0.0000 0.0000 34578.5889 -155748.0821 299.3495 -190326.6710 -155650.6634 299.2817 -64.8229 -32.1366 561811.3660 3.1072 3.1016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3570000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3570000 WRITING COORDINATES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3571000 398.895 4.88302 -183.285 4.88414 306.708 -44.7786 -183.284 -44.7782 309.709 GPRESSURE: 3571000 362.395 6.08358 -161.875 52.8096 414.234 -56.8675 -206.779 -71.5863 323.859 PRESSAVG: 3571000 -22.0833 8.16398 -8.35156 8.16399 20.4803 11.4388 -8.35159 11.4387 7.08012 GPRESSAVG: 3571000 -22.0834 8.44809 -8.22314 8.15871 20.5958 11.4096 -8.20881 11.7755 6.92195 TIMING: 3571000 CPU: 9406.66, 0.00260929/step Wall: 9406.66, 0.00260929/step, 4.65976 hours remaining, 211.000000 MB of memory in use. ENERGY: 3571000 660.1367 1884.3199 1862.3986 113.6577 -213508.1922 18718.1220 0.0000 0.0000 34464.1796 -155805.3777 298.3591 -190269.5573 -155706.0781 299.2032 338.4371 366.8294 563274.6626 1.8257 1.8114 PRESSURE: 3572000 115.665 27.8505 55.343 27.8502 -94.8253 -4.92022 55.3428 -4.92078 155.626 GPRESSURE: 3572000 174.431 24.6641 28.7224 -0.238449 -41.2994 -65.9501 58.5369 42.8777 153.453 PRESSAVG: 3572000 -3.27053 -0.937225 -3.65726 -0.937194 -3.36771 1.66419 -3.65725 1.66422 21.2717 GPRESSAVG: 3572000 -3.16287 -0.978587 -3.98006 -0.902557 -3.2912 1.66766 -3.75705 2.20114 21.2143 TIMING: 3572000 CPU: 9409.27, 0.00260589/step Wall: 9409.27, 0.00260589/step, 4.65296 hours remaining, 211.000000 MB of memory in use. ENERGY: 3572000 622.4912 1924.4145 1863.5767 112.3875 -213349.7653 18266.0889 0.0000 0.0000 34465.5523 -156095.2541 298.3709 -190560.8064 -156004.8424 298.5212 58.8217 95.5281 559689.6837 4.8778 4.9201 LDB: ============= START OF LOAD BALANCING ============== 9413.42 LDB: ============== END OF LOAD BALANCING =============== 9413.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9413.42 LDB: ============= START OF LOAD BALANCING ============== 9413.68 LDB: Largest compute 5797 load 0.024401 is 20.3% of average load 0.120302 LDB: Average compute 0.001352 is 1.1% of average load 0.120302 LDB: TIME 9413.68 LOAD: AVG 0.120302 MAX 0.167886 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.055 MB LDB: TIME 9413.68 LOAD: AVG 0.120302 MAX 0.167886 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.258 MB LDB: TIME 9413.68 LOAD: AVG 0.120302 MAX 0.167886 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9413.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9413.69 PRESSURE: 3573000 -380.593 60.2344 -89.5547 60.2338 -251.679 102.004 -89.5548 102.004 -57.4481 GPRESSURE: 3573000 -312.929 102.63 -15.7501 -14.9553 -266.888 85.5898 -146.691 106.914 -16.6478 PRESSAVG: 3573000 27.7103 -6.10783 21.4865 -6.10785 -54.5138 -26.2123 21.4865 -26.2123 20.6256 GPRESSAVG: 3573000 27.7657 -6.06709 21.7521 -6.14718 -54.7964 -26.2734 21.7656 -26.236 20.8179 TIMING: 3573000 CPU: 9411.89, 0.00262068/step Wall: 9411.89, 0.00262068/step, 4.67864 hours remaining, 213.886719 MB of memory in use. ENERGY: 3573000 656.6707 1933.3557 1834.8084 102.4805 -212938.6866 18011.5024 0.0000 0.0000 34398.4636 -156001.4054 297.7901 -190399.8689 -155905.4576 298.4761 -229.9067 -198.8213 562929.6732 -2.0593 -2.0709 PRESSURE: 3574000 -19.2406 -58.2039 -4.64875 -58.2037 -200.849 -82.2884 -4.6475 -82.286 -193.427 GPRESSURE: 3574000 12.6939 -47.3062 25.7215 -101.823 -164.905 -107.847 42.6794 -93.4417 -158.552 PRESSAVG: 3574000 4.00588 11.2296 -25.143 11.2297 -28.257 -7.21208 -25.143 -7.21208 41.7716 GPRESSAVG: 3574000 3.89183 10.9697 -24.971 11.3032 -27.8808 -7.4569 -25.3316 -7.41856 41.5906 TIMING: 3574000 CPU: 9414.49, 0.00259777/step Wall: 9414.49, 0.00259777/step, 4.63702 hours remaining, 213.957031 MB of memory in use. ENERGY: 3574000 657.1489 1826.9390 1840.6275 104.3488 -212693.0661 18064.5381 0.0000 0.0000 34273.8364 -155925.6274 296.7112 -190199.4638 -155836.6973 298.6475 -137.8390 -103.5878 563066.8179 5.8401 5.8672 PRESSURE: 3575000 100.496 -149.375 -142.062 -149.375 214.189 45.4517 -142.062 45.4513 -156.186 GPRESSURE: 3575000 139.446 -165.117 -94.8395 -171.057 285.26 47.817 -165.591 27.1259 -162.839 PRESSAVG: 3575000 -15.4855 -36.1387 -16.7398 -36.1387 23.6646 13.1514 -16.7398 13.1514 -19.399 GPRESSAVG: 3575000 -15.5206 -36.2775 -16.2851 -35.8871 23.7481 13.2541 -17.0477 13.5417 -19.4697 TIMING: 3575000 CPU: 9417.09, 0.00260492/step Wall: 9417.09, 0.00260492/step, 4.64905 hours remaining, 213.957031 MB of memory in use. ENERGY: 3575000 627.3368 1891.5793 1849.7607 100.9005 -213141.0861 18379.1529 0.0000 0.0000 34396.7358 -155895.6201 297.7752 -190292.3558 -155792.9197 298.4264 52.8331 87.2891 563384.3389 -3.7399 -3.7474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3575000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3575000 WRITING COORDINATES TO RESTART FILE AT STEP 3575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3576000 -126.154 -71.8429 115.424 -71.8412 -113.341 -35.3465 115.425 -35.3463 -344.516 GPRESSURE: 3576000 -114.351 -118.263 64.9253 -67.1723 -33.9358 -28.7872 98.6025 -30.4459 -327.857 PRESSAVG: 3576000 36.7394 1.3744 1.6206 1.37439 19.2374 10.3449 1.62056 10.3449 -57.6621 GPRESSAVG: 3576000 36.7995 1.89078 1.31473 0.95125 19.3094 10.7859 1.93709 10.451 -57.7002 TIMING: 3576000 CPU: 9419.71, 0.00261986/step Wall: 9419.71, 0.00261986/step, 4.67499 hours remaining, 213.957031 MB of memory in use. ENERGY: 3576000 687.3445 1837.2708 1823.5354 97.2593 -212737.8775 17840.0013 0.0000 0.0000 34514.2070 -155938.2593 298.7921 -190452.4663 -155844.1143 298.6384 -194.6701 -158.7144 560556.7283 -0.5618 -0.5304 LDB: ============= START OF LOAD BALANCING ============== 9423.86 LDB: ============== END OF LOAD BALANCING =============== 9423.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9423.86 LDB: ============= START OF LOAD BALANCING ============== 9424.12 LDB: Largest compute 5796 load 0.024524 is 20.4% of average load 0.120352 LDB: Average compute 0.001350 is 1.1% of average load 0.120352 LDB: TIME 9424.13 LOAD: AVG 0.120352 MAX 0.167599 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.512 MB LDB: TIME 9424.13 LOAD: AVG 0.120352 MAX 0.167599 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 9424.13 LOAD: AVG 0.120352 MAX 0.167599 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: ============== END OF LOAD BALANCING =============== 9424.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9424.13 PRESSURE: 3577000 1.9682 4.48925 -109.894 4.49122 -227.098 92.116 -109.894 92.1155 -358.425 GPRESSURE: 3577000 -8.29651 -35.6909 -51.1205 82.7011 -209.599 116.467 -130.576 76.5986 -265.54 PRESSAVG: 3577000 20.9375 -17.6453 -36.9276 -17.6453 10.1231 4.54037 -36.9276 4.54037 -23.0125 GPRESSAVG: 3577000 20.8127 -18.0621 -36.9804 -17.5323 10.0303 4.21006 -37.0399 4.50005 -22.7424 TIMING: 3577000 CPU: 9422.34, 0.00262229/step Wall: 9422.34, 0.00262229/step, 4.67861 hours remaining, 211.527344 MB of memory in use. ENERGY: 3577000 582.0740 1890.4202 1805.4005 99.2253 -212636.7708 17850.1186 0.0000 0.0000 34435.6553 -155973.8769 298.1121 -190409.5322 -155877.4769 298.5424 -194.5184 -161.1452 563102.9718 2.6827 2.7002 PRESSURE: 3578000 100.082 153.004 43.9401 153.005 38.4124 83.721 43.94 83.7225 50.598 GPRESSURE: 3578000 119.356 136.732 80.0233 119.738 68.3589 97.5048 74.6725 131.733 102.819 PRESSAVG: 3578000 15.2129 26.4536 7.31255 26.4536 -20.1455 9.53479 7.31254 9.53479 10.2443 GPRESSAVG: 3578000 15.666 26.8247 7.48679 26.3555 -20.2409 9.17762 7.22179 9.55812 10.0305 TIMING: 3578000 CPU: 9424.94, 0.00260514/step Wall: 9424.94, 0.00260514/step, 4.64728 hours remaining, 211.527344 MB of memory in use. ENERGY: 3578000 648.7268 1927.5172 1852.6946 124.4729 -213567.1376 18424.6315 0.0000 0.0000 34571.6239 -156017.4705 299.2892 -190589.0944 -155928.6852 298.1323 63.0307 96.8447 562364.7649 1.7706 1.8186 PRESSURE: 3579000 -215.789 117.567 -54.6931 117.567 -30.0863 61.3152 -54.6929 61.3153 -72.9337 GPRESSURE: 3579000 -184.858 159.122 -70.1175 121.984 30.0138 -9.10988 -78.9831 41.6857 -56.0323 PRESSAVG: 3579000 18.337 -5.48166 -2.96586 -5.48162 -4.67933 10.6333 -2.96587 10.6333 -6.43179 GPRESSAVG: 3579000 18.0411 -5.43113 -3.21921 -5.61349 -4.40221 10.6217 -2.70013 10.5076 -6.4683 TIMING: 3579000 CPU: 9427.53, 0.00258719/step Wall: 9427.53, 0.00258719/step, 4.61454 hours remaining, 211.527344 MB of memory in use. ENERGY: 3579000 651.9540 1877.3813 1834.7520 102.2708 -213213.6660 18186.6617 0.0000 0.0000 34567.6238 -155993.0224 299.2546 -190560.6463 -155903.7478 299.0080 -106.2697 -70.2920 562858.0921 2.4086 2.3902 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3580000 WRITING COORDINATES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3580000 255.291 115.801 58.2821 115.802 20.131 138.505 58.2823 138.505 -52.3156 GPRESSURE: 3580000 291.78 96.2452 88.3105 74.3801 52.333 189.21 43.7085 75.8445 -14.388 PRESSAVG: 3580000 -25.9916 -0.648521 10.8208 -0.648534 16.7674 13.3238 10.8209 13.3238 1.72558 GPRESSAVG: 3580000 -26.0545 -1.00252 10.6786 -0.374055 16.8251 13.5633 10.657 13.0271 1.90261 TIMING: 3580000 CPU: 9430.21, 0.00268313/step Wall: 9430.21, 0.00268313/step, 4.78491 hours remaining, 211.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580000 657.5891 1914.2088 1863.3367 95.2723 -212690.8191 18135.9073 0.0000 0.0000 34284.2120 -155740.2929 296.8011 -190024.5049 -155654.2680 298.6859 74.3687 109.9084 561765.9567 -2.4995 -2.4423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3580000 LDB: ============= START OF LOAD BALANCING ============== 9434.36 LDB: ============== END OF LOAD BALANCING =============== 9434.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9434.36 LDB: ============= START OF LOAD BALANCING ============== 9434.62 LDB: Largest compute 5797 load 0.024796 is 20.6% of average load 0.120320 LDB: Average compute 0.001351 is 1.1% of average load 0.120320 LDB: TIME 9434.62 LOAD: AVG 0.12032 MAX 0.167359 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.094 MB LDB: TIME 9434.62 LOAD: AVG 0.12032 MAX 0.167359 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: TIME 9434.62 LOAD: AVG 0.12032 MAX 0.167359 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9434.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9434.63 PRESSURE: 3581000 -258.555 27.9552 -102.592 27.956 -339.1 81.3129 -102.592 81.312 -234.815 GPRESSURE: 3581000 -301.007 19.2558 -165.435 83.2746 -264.223 25.9886 -133.579 140.266 -163.671 PRESSAVG: 3581000 28.0376 7.44593 -27.5026 7.44592 -9.41435 9.80708 -27.5026 9.80705 -4.79913 GPRESSAVG: 3581000 28.2193 6.64262 -27.0935 7.7048 -9.50675 9.89285 -27.7435 9.74675 -4.81222 TIMING: 3581000 CPU: 9432.83, 0.00261688/step Wall: 9432.83, 0.00261688/step, 4.66604 hours remaining, 212.406250 MB of memory in use. ENERGY: 3581000 642.7117 1898.8385 1828.8773 106.0838 -212092.9323 17740.6263 0.0000 0.0000 34620.1829 -155255.6119 299.7096 -189875.7947 -155156.5611 299.3153 -277.4900 -242.9672 565331.8728 4.6080 4.6334 PRESSURE: 3582000 27.8664 -27.1341 145.297 -27.1334 -159.27 -153.668 145.297 -153.667 222.988 GPRESSURE: 3582000 83.7087 -15.9947 119.3 -71.9273 -160.94 -127.646 149.163 -217.422 270.854 PRESSAVG: 3582000 9.23442 14.0939 11.7415 14.0938 -39.2607 28.1137 11.7416 28.1137 42.9546 GPRESSAVG: 3582000 9.24324 14.0273 11.2343 14.1147 -39.2236 27.7119 11.9303 28.3118 43.045 TIMING: 3582000 CPU: 9435.43, 0.00260238/step Wall: 9435.43, 0.00260238/step, 4.63947 hours remaining, 212.605469 MB of memory in use. ENERGY: 3582000 625.7895 1889.3041 1824.5450 111.4269 -212787.0500 18162.5187 0.0000 0.0000 34806.8534 -155366.6123 301.3256 -190173.4658 -155270.7546 300.3171 30.5282 64.5409 560718.3150 4.3094 4.3549 PRESSURE: 3583000 -349.967 -42.9901 -158.966 -42.9906 11.1959 99.1587 -158.965 99.1593 92.7395 GPRESSURE: 3583000 -314.51 -7.72337 -71.6671 -66.834 70.9428 110.233 -108.316 119.152 86.8453 PRESSAVG: 3583000 -49.1832 5.85774 -4.09289 5.8577 27.8266 10.4622 -4.09292 10.4622 39.071 GPRESSAVG: 3583000 -49.0833 5.94387 -4.14798 5.45685 27.3978 10.626 -3.91603 10.4397 39.0731 TIMING: 3583000 CPU: 9438.03, 0.00260345/step Wall: 9438.03, 0.00260345/step, 4.64064 hours remaining, 212.605469 MB of memory in use. ENERGY: 3583000 616.4245 1910.9128 1855.5166 99.1003 -212627.2289 18199.2244 0.0000 0.0000 34633.6430 -155312.4073 299.8261 -189946.0503 -155209.2349 300.4928 -82.0105 -52.2405 565970.0905 5.9048 5.7959 PRESSURE: 3584000 240.577 -61.7499 22.2155 -61.7508 -63.7523 47.711 22.2149 47.7121 -177.525 GPRESSURE: 3584000 282.74 -105.611 -84.938 -28.4861 -81.9096 80.6558 -26.7646 94.3963 -101.761 PRESSAVG: 3584000 -6.06447 -10.7263 -1.30265 -10.7262 -22.6753 0.184847 -1.30264 0.18485 21.1676 GPRESSAVG: 3584000 -6.06768 -10.4568 -0.745929 -10.9745 -22.552 0.216443 -1.68076 -0.0988045 21.0866 TIMING: 3584000 CPU: 9440.63, 0.00259305/step Wall: 9440.63, 0.00259305/step, 4.6214 hours remaining, 212.605469 MB of memory in use. ENERGY: 3584000 633.2193 1959.6651 1834.1214 114.0290 -212722.5135 18051.9867 0.0000 0.0000 34672.3545 -155457.1374 300.1612 -190129.4919 -155375.5372 300.4701 -0.2335 33.0232 560157.4322 -2.5240 -2.5110 LDB: ============= START OF LOAD BALANCING ============== 9444.77 LDB: ============== END OF LOAD BALANCING =============== 9444.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9444.77 LDB: ============= START OF LOAD BALANCING ============== 9445.03 LDB: Largest compute 5797 load 0.026238 is 21.8% of average load 0.120255 LDB: Average compute 0.001356 is 1.1% of average load 0.120255 LDB: TIME 9445.04 LOAD: AVG 0.120255 MAX 0.16639 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.016 MB LDB: TIME 9445.04 LOAD: AVG 0.120255 MAX 0.16639 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 9445.04 LOAD: AVG 0.120255 MAX 0.16639 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9445.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9445.05 PRESSURE: 3585000 -30.3073 -128.797 21.0869 -128.796 21.3022 75.7358 21.0858 75.7363 124.143 GPRESSURE: 3585000 6.35389 -132.25 22.3413 -166.218 109.19 -16.5235 -18.2211 150.678 115.336 PRESSAVG: 3585000 17.8852 -6.08927 -4.23574 -6.08932 -21.6629 0.00781107 -4.23574 0.00776272 -3.91368 GPRESSAVG: 3585000 18.0885 -6.32527 -4.53959 -5.68212 -21.6658 -0.350857 -4.47645 0.472547 -4.0222 TIMING: 3585000 CPU: 9443.24, 0.00261244/step Wall: 9443.24, 0.00261244/step, 4.65523 hours remaining, 210.613281 MB of memory in use. ENERGY: 3585000 645.7110 1881.4016 1832.9740 102.0505 -213080.1774 18260.5860 0.0000 0.0000 34554.8929 -155802.5614 299.1444 -190357.4543 -155707.7160 299.5528 38.3793 76.9601 561991.3868 -2.5638 -2.5331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3585000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3585000 WRITING COORDINATES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3586000 -150.771 -29.1392 -43.3346 -29.1391 137.834 -169.57 -43.3345 -169.57 -181.659 GPRESSURE: 3586000 -166.582 28.199 -91.1267 -83.7152 197.462 -117.686 -36.432 -133.75 -123 PRESSAVG: 3586000 -3.65988 7.45445 11.8291 7.45443 5.44736 34.3351 11.8291 34.3351 23.0951 GPRESSAVG: 3586000 -3.96986 7.62079 11.4231 7.57811 5.9283 34.0577 12.0916 34.5591 22.9586 TIMING: 3586000 CPU: 9446.13, 0.00288721/step Wall: 9446.13, 0.00288721/step, 5.14405 hours remaining, 210.613281 MB of memory in use. ENERGY: 3586000 667.0315 1922.2210 1847.0483 106.1564 -212177.2781 17815.6341 0.0000 0.0000 34587.6555 -155231.5312 299.4280 -189819.1868 -155132.1931 299.6186 -64.8650 -30.7066 562502.1365 8.2942 8.3057 PRESSURE: 3587000 -41.7814 -268.036 57.7946 -268.037 -188.009 111.215 57.7949 111.216 -209.084 GPRESSURE: 3587000 -49.4718 -217.029 87.5276 -236.337 -173.503 79.2975 12.6665 202.719 -126.55 PRESSAVG: 3587000 -16.9658 -30.3704 7.47671 -30.3704 22.4466 -7.39553 7.47673 -7.39556 -3.1294 GPRESSAVG: 3587000 -16.8836 -30.1491 7.50219 -30.6984 21.9248 -7.11227 7.82638 -7.4859 -2.87099 TIMING: 3587000 CPU: 9448.72, 0.00258814/step Wall: 9448.72, 0.00258814/step, 4.61049 hours remaining, 210.613281 MB of memory in use. ENERGY: 3587000 613.0666 1925.4572 1821.5719 117.1390 -212631.2192 18061.1408 0.0000 0.0000 34400.2650 -155692.5786 297.8057 -190092.8436 -155599.3111 299.8496 -146.2915 -116.5081 563218.8045 0.7838 0.7234 PRESSURE: 3588000 -67.771 58.8952 -41.2255 58.8957 -58.7834 46.5054 -41.2265 46.5051 -51.2935 GPRESSURE: 3588000 -89.13 60.1827 -89.5868 26.3613 -0.128117 184.453 5.59767 -33.059 -2.78194 PRESSAVG: 3588000 24.2596 36.535 -46.7965 36.535 -8.27848 -7.39087 -46.7965 -7.39085 -25.1206 GPRESSAVG: 3588000 24.2798 36.3121 -46.8706 36.5717 -8.05282 -6.75195 -47.2366 -7.87852 -25.3523 TIMING: 3588000 CPU: 9451.3, 0.00258844/step Wall: 9451.3, 0.00258844/step, 4.6103 hours remaining, 210.613281 MB of memory in use. ENERGY: 3588000 622.3118 1845.0924 1836.8564 112.7879 -212801.4800 18016.3845 0.0000 0.0000 34678.2357 -155689.8114 300.2122 -190368.0471 -155594.2464 299.0207 -59.2826 -30.6800 561416.4092 -3.0465 -3.0418 LDB: ============= START OF LOAD BALANCING ============== 9455.45 LDB: ============== END OF LOAD BALANCING =============== 9455.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9455.45 LDB: ============= START OF LOAD BALANCING ============== 9455.71 LDB: Largest compute 5797 load 0.025977 is 21.6% of average load 0.120340 LDB: Average compute 0.001348 is 1.1% of average load 0.120340 LDB: TIME 9455.71 LOAD: AVG 0.12034 MAX 0.167447 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 9455.71 LOAD: AVG 0.12034 MAX 0.167447 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 9455.71 LOAD: AVG 0.12034 MAX 0.167447 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: ============== END OF LOAD BALANCING =============== 9455.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9455.72 PRESSURE: 3589000 217.011 -110.11 -190.973 -110.11 5.91291 -12.3646 -190.973 -12.3658 44.5211 GPRESSURE: 3589000 230.75 -132.144 -89.9773 -85.7838 120.226 -21.3709 -279.141 6.92039 22.1659 PRESSAVG: 3589000 50.484 -11.5876 -4.47244 -11.5876 -13.8241 -5.15929 -4.47242 -5.15929 -31.6034 GPRESSAVG: 3589000 50.1933 -11.5381 -4.47736 -11.4393 -13.7344 -5.33605 -4.33502 -4.82201 -31.4299 TIMING: 3589000 CPU: 9453.92, 0.00261889/step Wall: 9453.92, 0.00261889/step, 4.66381 hours remaining, 212.101562 MB of memory in use. ENERGY: 3589000 620.4341 1853.2436 1853.4896 121.9830 -212959.2609 18261.3832 0.0000 0.0000 34865.3844 -155383.3430 301.8323 -190248.7274 -155283.2746 299.9326 89.1483 124.3805 561519.0344 1.6855 1.6763 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3590000 WRITING COORDINATES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3590000 -83.1772 -98.1693 41.3814 -98.1692 -79.7896 94.1981 41.3814 94.1986 129.858 GPRESSURE: 3590000 -49.0353 -100.905 90.3733 -73.9781 -91.1166 67.7686 -26.0961 164.432 209.493 PRESSAVG: 3590000 0.296598 -39.2575 -3.47623 -39.2575 -8.21081 -34.6781 -3.47624 -34.6781 17.6239 GPRESSAVG: 3590000 0.387846 -38.7542 -3.40456 -39.597 -8.21855 -34.5921 -3.73653 -34.23 17.5721 TIMING: 3590000 CPU: 9456.61, 0.00269236/step Wall: 9456.61, 0.00269236/step, 4.79389 hours remaining, 212.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590000 642.1441 1933.4855 1840.5126 115.3491 -212872.9205 18189.3389 0.0000 0.0000 34770.0126 -155382.0776 301.0067 -190152.0902 -155294.9575 300.2597 -11.0364 23.1138 561429.7648 3.2366 3.2471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3590000 PRESSURE: 3591000 -131.455 -91.391 -120.821 -91.3897 -324.122 -17.5822 -120.82 -17.5817 -155.783 GPRESSURE: 3591000 -167.773 -169.038 -54.4846 -46.1419 -263.982 -126.112 -131.351 23.3005 -76.8542 PRESSAVG: 3591000 -10.7548 -38.793 -30.2306 -38.793 11.2982 32.1876 -30.2306 32.1876 -7.85806 GPRESSAVG: 3591000 -11.1186 -39.2179 -29.9529 -38.3802 11.4758 31.9673 -30.1318 32.0313 -7.59679 TIMING: 3591000 CPU: 9459.23, 0.00261163/step Wall: 9459.23, 0.00261163/step, 4.64943 hours remaining, 212.101562 MB of memory in use. ENERGY: 3591000 668.0863 1826.1364 1834.4474 112.9429 -212724.6977 17926.6177 0.0000 0.0000 34657.6013 -155698.8656 300.0335 -190356.4670 -155604.2621 300.3354 -203.7863 -169.5364 562914.1000 -2.4382 -2.4132 PRESSURE: 3592000 -47.6328 50.9451 23.9724 50.9447 -183.882 111.14 23.9727 111.144 -5.30707 GPRESSURE: 3592000 -41.0623 76.6849 38.5686 73.8809 -136.588 -9.82434 5.77446 81.3903 40.0108 PRESSAVG: 3592000 13.4748 19.7563 -14.3175 19.7563 17.9887 10.8615 -14.3175 10.8615 -11.6941 GPRESSAVG: 3592000 13.5863 19.2854 -14.2073 20.0606 17.9159 11.0649 -14.449 10.8153 -11.9117 TIMING: 3592000 CPU: 9461.83, 0.002603/step Wall: 9461.83, 0.002603/step, 4.63335 hours remaining, 212.101562 MB of memory in use. ENERGY: 3592000 623.0790 1854.3011 1834.1142 107.5287 -212687.6700 17916.5593 0.0000 0.0000 34794.7505 -155557.3372 301.2208 -190352.0877 -155463.5192 299.6715 -78.9405 -45.8800 561876.5927 6.5898 6.5302 LDB: ============= START OF LOAD BALANCING ============== 9465.97 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9465.97 LDB: =============== DONE WITH MIGRATION ================ 9465.97 LDB: ============= START OF LOAD BALANCING ============== 9466.23 LDB: Largest compute 5797 load 0.026573 is 22.1% of average load 0.120342 LDB: Average compute 0.001355 is 1.1% of average load 0.120342 LDB: TIME 9466.23 LOAD: AVG 0.120342 MAX 0.165529 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 9466.23 LOAD: AVG 0.120342 MAX 0.165529 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 9466.23 LOAD: AVG 0.120342 MAX 0.165529 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9466.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9466.24 PRESSURE: 3593000 1.29526 28.4675 -97.894 28.4659 -319.986 -157.331 -97.8946 -157.33 1.74465 GPRESSURE: 3593000 53.1488 32.4944 -102.844 42.0097 -267.679 -138.911 -141.663 -228.183 -12.6983 PRESSAVG: 3593000 2.59676 -10.3804 -6.1894 -10.3805 13.4179 3.95796 -6.18939 3.95798 -20.5624 GPRESSAVG: 3593000 2.79598 -9.86402 -6.73428 -10.5157 13.319 4.00067 -6.37421 4.1205 -20.6799 TIMING: 3593000 CPU: 9464.44, 0.0026129/step Wall: 9464.44, 0.0026129/step, 4.65024 hours remaining, 212.082031 MB of memory in use. ENERGY: 3593000 669.7471 1930.9648 1840.9428 96.3925 -212985.6951 18095.6552 0.0000 0.0000 34585.5297 -155766.4630 299.4096 -190351.9927 -155678.2835 299.1295 -105.6486 -75.7429 560823.7661 -1.5159 -1.5216 PRESSURE: 3594000 81.6474 148.589 -20.0096 148.589 -12.1504 -69.14 -20.009 -69.1398 35.308 GPRESSURE: 3594000 84.1162 139.689 -3.56176 109.836 52.8123 -76.6851 -43.2369 -25.3391 74.1057 PRESSAVG: 3594000 24.6583 -12.2352 6.313 -12.2351 8.31741 -23.7938 6.31298 -23.7937 -20.1596 GPRESSAVG: 3594000 24.7717 -12.1964 6.20035 -12.1423 8.46538 -24.159 6.61129 -24.159 -20.4467 TIMING: 3594000 CPU: 9467.05, 0.00260821/step Wall: 9467.05, 0.00260821/step, 4.64117 hours remaining, 212.285156 MB of memory in use. ENERGY: 3594000 640.1024 1886.4373 1813.4032 103.2307 -213153.1920 18222.2808 0.0000 0.0000 34411.9912 -156075.7463 297.9073 -190487.7375 -155984.7978 298.2792 34.9350 70.3447 562246.0071 4.2720 4.2635 PRESSURE: 3595000 -140.161 -166.159 19.6492 -166.16 -81.1565 17.0912 19.6488 17.092 -42.0312 GPRESSURE: 3595000 -57.5599 -113.384 1.49372 -277.464 -49.636 22.5277 95.9422 60.5348 -57.1028 PRESSAVG: 3595000 9.35971 12.9057 -21.9467 12.9058 -4.81091 8.94689 -21.9467 8.94695 -5.9702 GPRESSAVG: 3595000 9.20557 12.535 -21.8503 13.1987 -4.75199 8.78361 -21.9677 9.11774 -5.86699 TIMING: 3595000 CPU: 9469.66, 0.00261004/step Wall: 9469.66, 0.00261004/step, 4.6437 hours remaining, 212.285156 MB of memory in use. ENERGY: 3595000 644.3754 1866.4047 1817.9530 109.8527 -212767.2588 17966.3841 0.0000 0.0000 34417.0584 -155945.2305 297.9511 -190362.2889 -155852.2200 298.4999 -87.7829 -54.7662 561483.3666 -0.4738 -0.4711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3595000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3595000 WRITING COORDINATES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3596000 22.9827 -16.5043 -13.7822 -16.5054 88.7866 78.9489 -13.7816 78.9494 -223.572 GPRESSURE: 3596000 123.709 -136.388 -49.2285 -16.1201 77.323 -1.35843 32.6393 119.922 -213.941 PRESSAVG: 3596000 36.4339 8.29795 4.54276 8.29796 -19.0341 31.0486 4.54278 31.0485 -10.7912 GPRESSAVG: 3596000 36.4143 8.47237 5.03121 7.93888 -19.225 30.8363 4.61264 31.1456 -10.9011 TIMING: 3596000 CPU: 9472.34, 0.00267802/step Wall: 9472.34, 0.00267802/step, 4.76389 hours remaining, 212.285156 MB of memory in use. ENERGY: 3596000 631.4899 1876.2971 1866.3454 111.6138 -213042.7408 18229.7466 0.0000 0.0000 34390.6574 -155936.5906 297.7226 -190327.2480 -155841.1230 298.7315 -37.2677 -4.3028 562089.0021 2.2028 2.0961 LDB: ============= START OF LOAD BALANCING ============== 9476.48 LDB: ============== END OF LOAD BALANCING =============== 9476.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9476.48 LDB: ============= START OF LOAD BALANCING ============== 9476.74 LDB: Largest compute 5797 load 0.025586 is 21.3% of average load 0.120301 LDB: Average compute 0.001355 is 1.1% of average load 0.120301 LDB: TIME 9476.75 LOAD: AVG 0.120301 MAX 0.165171 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.5 MB LDB: TIME 9476.75 LOAD: AVG 0.120301 MAX 0.165171 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.703 MB LDB: TIME 9476.75 LOAD: AVG 0.120301 MAX 0.165171 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9476.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9476.75 PRESSURE: 3597000 -84.1395 -106.412 39.0975 -106.412 -177.452 62.6103 39.0971 62.6106 57.5706 GPRESSURE: 3597000 11.2925 -124.645 155.917 -66.5341 -131.15 82.088 10.1575 77.8629 9.65482 PRESSAVG: 3597000 -3.48039 -4.79574 -26.1512 -4.79576 -30.8751 -9.773 -26.1512 -9.77306 38.1946 GPRESSAVG: 3597000 -3.44051 -4.73497 -26.9893 -4.87113 -30.8288 -8.96221 -26.3459 -9.80734 38.0791 TIMING: 3597000 CPU: 9474.95, 0.00261228/step Wall: 9474.95, 0.00261228/step, 4.64622 hours remaining, 210.035156 MB of memory in use. ENERGY: 3597000 624.6658 1842.8701 1842.3518 114.3566 -212942.2106 17856.7124 0.0000 0.0000 34579.2868 -156081.9670 299.3555 -190661.2538 -155992.4099 298.6400 -68.0068 -36.7342 560908.4231 1.2797 1.2699 PRESSURE: 3598000 -69.568 15.9746 121.544 15.9746 -252.225 -193.07 121.544 -193.072 -312.267 GPRESSURE: 3598000 17.8334 53.5117 123.361 0.200129 -269.532 -193.002 -9.76417 -170.539 -274.665 PRESSAVG: 3598000 16.0262 0.0111917 -17.3599 0.011189 -31.6241 8.7868 -17.3599 8.78685 45.8257 GPRESSAVG: 3598000 15.9625 0.0723406 -16.7496 0.276071 -31.8615 8.29651 -16.9865 8.66582 45.9737 TIMING: 3598000 CPU: 9477.56, 0.00260816/step Wall: 9477.56, 0.00260816/step, 4.63818 hours remaining, 210.238281 MB of memory in use. ENERGY: 3598000 627.1432 1937.5085 1872.1506 108.1186 -212387.8247 17805.5087 0.0000 0.0000 34459.4641 -155577.9310 298.3182 -190037.3951 -155479.3529 298.6976 -211.3536 -175.4542 563981.2889 10.0759 10.0249 PRESSURE: 3599000 -15.8544 -162.084 -79.6456 -162.085 97.4287 100.916 -79.6462 100.917 125.916 GPRESSURE: 3599000 44.3133 -177.706 -55.9395 -195.021 127.289 111.243 -148.732 38.9887 133.231 PRESSAVG: 3599000 -29.6824 -4.72368 26.0618 -4.7237 -27.6757 15.0685 26.0617 15.0686 70.9878 GPRESSAVG: 3599000 -29.9379 -5.06447 25.9969 -5.1056 -27.6173 15.1277 25.9949 14.7005 70.908 TIMING: 3599000 CPU: 9480.17, 0.00260735/step Wall: 9480.17, 0.00260735/step, 4.63601 hours remaining, 210.238281 MB of memory in use. ENERGY: 3599000 613.1156 1931.2455 1838.2967 109.6171 -213093.9697 18134.6268 0.0000 0.0000 34760.0365 -155707.0316 300.9203 -190467.0681 -155611.2918 299.5289 69.1634 101.6112 560677.1879 4.5432 4.4509 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3600000 WRITING COORDINATES TO RESTART FILE AT STEP 3600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3600000 22.2827 102.777 45.1258 102.777 -220.822 31.9509 45.1261 31.9497 16.0529 GPRESSURE: 3600000 103.471 173.372 45.941 64.284 -177.576 97.9658 51.5111 10.5909 -14.9136 PRESSAVG: 3600000 -23.1489 -1.49443 -24.2047 -1.49443 13.3427 -16.6753 -24.2047 -16.6754 10.8527 GPRESSAVG: 3600000 -23.1152 -1.26966 -24.3195 -1.17421 13.2197 -16.677 -24.2812 -16.3206 10.8738 TIMING: 3600000 CPU: 9482.79, 0.00262114/step Wall: 9482.79, 0.00262114/step, 4.6598 hours remaining, 210.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600000 620.2648 1866.6168 1883.1170 115.6793 -212799.4137 18017.9597 0.0000 0.0000 34702.1006 -155593.6756 300.4188 -190295.7762 -155497.1357 299.9149 -60.8290 -29.6728 562025.1453 0.3488 0.3261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600000 WRITING VELOCITIES TO RESTART FILE AT STEP 3600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9486.94 LDB: ============== END OF LOAD BALANCING =============== 9486.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9486.94 LDB: ============= START OF LOAD BALANCING ============== 9487.2 LDB: Largest compute 5797 load 0.024732 is 20.6% of average load 0.120322 LDB: Average compute 0.001357 is 1.1% of average load 0.120322 LDB: TIME 9487.21 LOAD: AVG 0.120322 MAX 0.164356 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 9487.21 LOAD: AVG 0.120322 MAX 0.164356 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 9487.21 LOAD: AVG 0.120322 MAX 0.164356 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: ============== END OF LOAD BALANCING =============== 9487.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9487.21 PRESSURE: 3601000 352.77 17.1761 44.0428 17.1757 163.206 -86.3224 44.043 -86.3221 218.31 GPRESSURE: 3601000 391.635 -40.9568 21.7151 29.9684 147.139 -77.0218 26.737 -75.8063 290.324 PRESSAVG: 3601000 26.9065 -5.68471 2.55228 -5.68465 14.8856 -18.4197 2.55229 -18.4197 -52.4305 GPRESSAVG: 3601000 26.7399 -5.52987 2.49105 -5.93845 14.9101 -18.3925 2.17106 -18.363 -52.4586 TIMING: 3601000 CPU: 9485.41, 0.00262338/step Wall: 9485.41, 0.00262338/step, 4.66306 hours remaining, 211.640625 MB of memory in use. ENERGY: 3601000 647.8664 1876.8441 1837.1093 118.8436 -213317.2434 18568.3726 0.0000 0.0000 34536.6169 -155731.5906 298.9861 -190268.2074 -155635.4697 299.3187 244.7621 276.3661 560753.3416 -3.5461 -3.6029 PRESSURE: 3602000 -105.966 119.917 -44.965 119.918 -105.157 -175.849 -44.9672 -175.85 -218.867 GPRESSURE: 3602000 -39.6243 97.7961 4.90493 117.215 -128.685 -231.522 -108.891 -148.701 -167.441 PRESSAVG: 3602000 11.3276 13.4113 22.7753 13.4113 -10.9963 -9.83552 22.7753 -9.83549 -3.41998 GPRESSAVG: 3602000 11.4468 13.3356 22.7783 13.3183 -10.8822 -9.90271 23.2979 -9.9349 -3.44792 TIMING: 3602000 CPU: 9488.01, 0.00259964/step Wall: 9488.01, 0.00259964/step, 4.62014 hours remaining, 211.640625 MB of memory in use. ENERGY: 3602000 652.7158 1937.2118 1851.3602 99.7008 -212942.9157 18039.7057 0.0000 0.0000 34630.0471 -155732.1742 299.7950 -190362.2214 -155643.6306 299.2536 -143.3303 -111.9169 562058.8490 -1.0295 -0.9611 PRESSURE: 3603000 -214.657 -64.6489 155.284 -64.6493 136.41 83.7668 155.284 83.7655 -587.019 GPRESSURE: 3603000 -243.189 -155.111 122.814 -21.1833 143.848 73.6479 153.14 107.685 -466.112 PRESSAVG: 3603000 32.2084 16.8416 15.9894 16.8416 -22.1773 -10.9421 15.9894 -10.942 -4.36328 GPRESSAVG: 3603000 32.179 16.7533 16.377 16.9314 -22.393 -10.662 15.7329 -10.7766 -4.10568 TIMING: 3603000 CPU: 9490.62, 0.00260799/step Wall: 9490.62, 0.00260799/step, 4.63426 hours remaining, 211.640625 MB of memory in use. ENERGY: 3603000 659.3265 1949.8017 1870.4553 101.5252 -212527.0037 17825.6476 0.0000 0.0000 34457.6434 -155662.6040 298.3025 -190120.2474 -155572.5737 299.3921 -221.7552 -188.4845 563538.3033 1.8893 1.8934 PRESSURE: 3604000 70.8288 23.0793 -78.5957 23.0794 62.8141 18.5305 -78.5962 18.5301 -314.095 GPRESSURE: 3604000 136.922 -26.7946 -21.5358 78.1442 42.3649 68.6399 -27.4052 52.898 -268.512 PRESSAVG: 3604000 19.4169 1.12592 -19.0038 1.12592 2.26542 11.9832 -19.0038 11.9832 -10.525 GPRESSAVG: 3604000 19.2253 0.821041 -19.2492 1.47553 2.41228 11.555 -19.1268 11.7918 -10.7126 TIMING: 3604000 CPU: 9493.23, 0.00260725/step Wall: 9493.23, 0.00260725/step, 4.63222 hours remaining, 211.640625 MB of memory in use. ENERGY: 3604000 634.8324 1893.8411 1867.4500 107.8381 -212932.9758 18019.9885 0.0000 0.0000 34347.4530 -156061.5727 297.3485 -190409.0257 -155970.2184 298.4166 -60.1508 -29.7416 561839.1281 3.7191 3.6417 LDB: ============= START OF LOAD BALANCING ============== 9497.37 LDB: ============== END OF LOAD BALANCING =============== 9497.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9497.37 LDB: ============= START OF LOAD BALANCING ============== 9497.64 LDB: Largest compute 5797 load 0.025732 is 21.4% of average load 0.120329 LDB: Average compute 0.001352 is 1.1% of average load 0.120329 LDB: TIME 9497.64 LOAD: AVG 0.120329 MAX 0.165069 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.309 MB LDB: TIME 9497.64 LOAD: AVG 0.120329 MAX 0.165069 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.309 MB LDB: TIME 9497.64 LOAD: AVG 0.120329 MAX 0.165069 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9497.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9497.65 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3605000 WRITING COORDINATES TO RESTART FILE AT STEP 3605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3605000 29.1106 175.504 -146.3 175.504 -294.51 -68.786 -146.3 -68.7864 454.094 GPRESSURE: 3605000 54.2307 185.213 -145.427 97.9888 -240.584 -65.373 -121.144 -65.1849 469.303 PRESSAVG: 3605000 -14.5143 -28.7694 -17.4001 -28.7694 -15.5744 22.7298 -17.4001 22.7298 42.7817 GPRESSAVG: 3605000 -14.3327 -28.7993 -17.6701 -29.1209 -15.6124 22.9789 -17.0856 22.8349 42.5601 TIMING: 3605000 CPU: 9496.74, 0.00351147/step Wall: 9496.74, 0.00351147/step, 6.23773 hours remaining, 211.582031 MB of memory in use. ENERGY: 3605000 623.1960 1863.8294 1842.6983 106.9203 -213211.9509 18226.4228 0.0000 0.0000 34633.8616 -155915.0226 299.8280 -190548.8841 -155824.6222 297.9983 62.8982 94.3166 562017.8028 4.2310 4.2050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3605000 PRESSURE: 3606000 -120.428 -127.69 69.654 -127.69 38.2175 -160.252 69.6538 -160.251 -24.7341 GPRESSURE: 3606000 -108.678 -94.1638 137.045 -193.801 54.5073 -238.368 -8.01305 -73.1947 60.0343 PRESSAVG: 3606000 8.1006 2.71072 -22.5242 2.71073 -17.3172 -4.33869 -22.5241 -4.33867 2.8492 GPRESSAVG: 3606000 7.9469 2.53002 -22.5796 3.03028 -17.3995 -4.52549 -22.6857 -3.84236 3.06442 TIMING: 3606000 CPU: 9499.34, 0.00260243/step Wall: 9499.34, 0.00260243/step, 4.62221 hours remaining, 211.582031 MB of memory in use. ENERGY: 3606000 644.4293 1903.4056 1829.4178 108.3140 -212815.6761 18051.0291 0.0000 0.0000 34602.6497 -155676.4305 299.5578 -190279.0802 -155572.3662 298.9697 -35.6481 1.9545 561831.2131 -2.1225 -2.1294 PRESSURE: 3607000 -439.508 62.7423 93.3233 62.7438 -61.0856 181.26 93.3241 181.259 -66.56 GPRESSURE: 3607000 -353.659 -5.18769 112.369 115.787 -78.6068 167.365 7.40171 176.491 -35.4004 PRESSAVG: 3607000 18.009 32.9591 6.92681 32.9591 -31.9669 -12.8235 6.92681 -12.8235 14.4151 GPRESSAVG: 3607000 17.9115 32.9059 7.60783 32.217 -31.5512 -12.6984 7.22176 -12.8725 14.1881 TIMING: 3607000 CPU: 9501.94, 0.00259617/step Wall: 9501.94, 0.00259617/step, 4.61036 hours remaining, 211.582031 MB of memory in use. ENERGY: 3607000 665.1903 1858.5365 1846.9096 98.7656 -212191.8283 17705.6985 0.0000 0.0000 34555.3435 -155461.3841 299.1483 -190016.7277 -155363.5075 299.5815 -189.0511 -155.8889 562349.8876 0.1524 0.1828 PRESSURE: 3608000 226.033 -97.5747 -267.253 -97.5754 2.13059 -183.28 -267.253 -183.281 127.117 GPRESSURE: 3608000 282.282 -147.025 -275.239 -123.604 20.7712 -165.84 -172.674 -160.094 154.189 PRESSAVG: 3608000 20.1063 3.49073 44.9098 3.49076 -25.8877 5.43196 44.9099 5.43195 -2.15776 GPRESSAVG: 3608000 20.5238 3.65343 44.6001 3.69177 -26.0381 5.27935 44.8091 5.26776 -2.25702 TIMING: 3608000 CPU: 9504.53, 0.00259821/step Wall: 9504.53, 0.00259821/step, 4.61326 hours remaining, 211.582031 MB of memory in use. ENERGY: 3608000 588.1427 1880.2145 1873.1629 101.1173 -212997.6400 18310.4446 0.0000 0.0000 34476.5333 -155768.0246 298.4660 -190244.5579 -155678.5650 299.1170 118.4268 152.4140 559799.6286 -2.6464 -2.5904 LDB: ============= START OF LOAD BALANCING ============== 9508.68 LDB: ============== END OF LOAD BALANCING =============== 9508.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9508.68 LDB: ============= START OF LOAD BALANCING ============== 9508.94 LDB: Largest compute 5797 load 0.025885 is 21.5% of average load 0.120272 LDB: Average compute 0.001356 is 1.1% of average load 0.120272 LDB: TIME 9508.94 LOAD: AVG 0.120272 MAX 0.166106 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 9508.94 LOAD: AVG 0.120272 MAX 0.166106 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: TIME 9508.94 LOAD: AVG 0.120272 MAX 0.166106 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9508.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9508.95 PRESSURE: 3609000 -32.5349 -93.1157 81.1696 -93.1148 153.06 -119.604 81.1698 -119.602 245.845 GPRESSURE: 3609000 42.8014 -119.334 43.8022 -66.9974 183.119 -90.5722 119.203 -149.061 242.956 PRESSAVG: 3609000 -49.2601 3.6422 15.5648 3.64226 -1.46687 -29.9333 15.5648 -29.9333 37.129 GPRESSAVG: 3609000 -49.4836 3.65069 15.5712 3.81396 -1.53038 -29.7185 15.5877 -30.0204 37.3632 TIMING: 3609000 CPU: 9507.14, 0.00260941/step Wall: 9507.14, 0.00260941/step, 4.63242 hours remaining, 212.097656 MB of memory in use. ENERGY: 3609000 637.0503 1892.1113 1857.1122 105.6100 -213129.0134 18204.4496 0.0000 0.0000 34529.3673 -155903.3127 298.9234 -190432.6800 -155809.6823 299.2585 122.1234 156.2922 560018.5966 -4.5326 -4.5503 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3610000 WRITING COORDINATES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3610000 4.36753 -95.7847 61.7324 -95.7839 -209.972 -8.27591 61.7327 -8.27663 -267.76 GPRESSURE: 3610000 48.0341 -164.816 -65.405 -21.2772 -153.92 -34.7814 108.902 19.7476 -273.129 PRESSAVG: 3610000 24.2967 32.9614 15.2952 32.9613 -4.33216 10.9208 15.2952 10.9208 -8.13757 GPRESSAVG: 3610000 24.2051 33.2174 15.3907 33.2012 -4.43434 11.4653 15.4339 10.5176 -8.23732 TIMING: 3610000 CPU: 9509.85, 0.00270508/step Wall: 9509.85, 0.00270508/step, 4.80151 hours remaining, 212.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610000 628.9461 1872.1996 1837.5961 108.0073 -212564.5531 17925.5406 0.0000 0.0000 34551.9565 -155640.3070 299.1189 -190192.2634 -155544.1538 299.4828 -157.7881 -126.3384 562650.9746 3.9423 3.8445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3610000 PRESSURE: 3611000 -42.5987 -71.7324 -70.7636 -71.7327 -114.778 -162.266 -70.7636 -162.267 165.962 GPRESSURE: 3611000 16.7184 -101.102 -56.4466 -60.0996 -79.1966 -102.618 -98.049 -198.647 166.571 PRESSAVG: 3611000 -2.92662 -1.14594 -1.18452 -1.14593 22.2503 11.4735 -1.18448 11.4735 -2.57298 GPRESSAVG: 3611000 -3.11085 -1.59803 -1.15125 -1.09322 22.2774 11.1911 -1.18832 11.8008 -2.36627 TIMING: 3611000 CPU: 9512.45, 0.00259708/step Wall: 9512.45, 0.00259708/step, 4.60909 hours remaining, 212.097656 MB of memory in use. ENERGY: 3611000 620.8419 1950.1533 1806.2709 107.1066 -212654.0382 18116.6432 0.0000 0.0000 34505.0975 -155547.9248 298.7133 -190053.0224 -155453.1392 298.7709 2.8620 34.6975 561821.7491 5.5836 5.6001 PRESSURE: 3612000 97.2574 -5.56591 57.8934 -5.56485 118.934 -65.9856 57.8937 -65.9879 -16.6182 GPRESSURE: 3612000 130.971 -6.46363 61.9079 -49.3256 186.881 -88.8959 58.6551 -78.8807 -27.7943 PRESSAVG: 3612000 19.2519 -28.7408 4.60016 -28.7408 -39.9181 -7.75921 4.60017 -7.75926 14.0617 GPRESSAVG: 3612000 19.5872 -28.6501 4.61643 -28.7639 -39.7645 -8.08917 4.84408 -7.64481 13.8441 TIMING: 3612000 CPU: 9515.04, 0.00259512/step Wall: 9515.04, 0.00259512/step, 4.6049 hours remaining, 212.097656 MB of memory in use. ENERGY: 3612000 615.8447 1917.6734 1864.4425 100.6232 -213227.8811 18330.4882 0.0000 0.0000 34539.7653 -155859.0436 299.0134 -190398.8090 -155763.0157 299.2125 66.5245 96.6858 561039.9927 -2.2015 -2.1111 LDB: ============= START OF LOAD BALANCING ============== 9519.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9519.18 LDB: =============== DONE WITH MIGRATION ================ 9519.18 LDB: ============= START OF LOAD BALANCING ============== 9519.44 LDB: Largest compute 5797 load 0.024810 is 20.6% of average load 0.120217 LDB: Average compute 0.001353 is 1.1% of average load 0.120217 LDB: TIME 9519.45 LOAD: AVG 0.120217 MAX 0.16649 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 9519.45 LOAD: AVG 0.120217 MAX 0.16649 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: TIME 9519.45 LOAD: AVG 0.120217 MAX 0.16649 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9519.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9519.45 PRESSURE: 3613000 -213.046 42.6046 29.5407 42.606 -338.425 30.3223 29.5408 30.3214 -322.375 GPRESSURE: 3613000 -181.52 64.1436 -51.8655 113.326 -278.435 84.1537 19.101 -40.0047 -314.051 PRESSAVG: 3613000 9.91591 -8.91855 -23.3476 -8.91857 -34.8172 -13.8378 -23.3476 -13.8378 15.2987 GPRESSAVG: 3613000 9.79431 -8.76841 -22.7419 -9.4996 -34.9741 -13.867 -23.7704 -13.8659 15.2896 TIMING: 3613000 CPU: 9517.65, 0.00261199/step Wall: 9517.65, 0.00261199/step, 4.63411 hours remaining, 209.972656 MB of memory in use. ENERGY: 3613000 633.8373 1860.0942 1839.2203 114.2793 -212078.0038 17741.8162 0.0000 0.0000 34341.4583 -155547.2981 297.2966 -189888.7564 -155449.3436 299.7450 -291.2822 -258.0019 563723.3672 -3.2009 -3.2967 PRESSURE: 3614000 -179.336 55.1415 142.797 55.1411 -92.2556 247.109 142.798 247.109 -9.8789 GPRESSURE: 3614000 -151.851 23.0504 194.773 8.86728 -43.3539 249.309 148.983 154.558 10.3381 PRESSAVG: 3614000 44.5392 -2.12434 -57.8868 -2.12436 -30.2238 19.5726 -57.8867 19.5726 -24.0553 GPRESSAVG: 3614000 44.4863 -2.31235 -58.4169 -1.90435 -30.3075 19.9008 -57.7186 19.3889 -24.0265 TIMING: 3614000 CPU: 9520.25, 0.00259929/step Wall: 9520.25, 0.00259929/step, 4.61085 hours remaining, 209.972656 MB of memory in use. ENERGY: 3614000 636.5434 1950.0328 1838.9052 114.1108 -212510.7692 18064.9411 0.0000 0.0000 34449.1765 -155457.0594 298.2292 -189906.2359 -155360.4706 299.9331 -93.8236 -61.6222 562392.6717 -3.2466 -3.2825 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3615000 WRITING COORDINATES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3615000 -53.9184 43.9678 160.766 43.9668 -73.9762 153.213 160.766 153.214 -125.673 GPRESSURE: 3615000 -52.6932 82.6552 192.754 15.8349 -14.5001 30.9224 37.7953 235.641 -91.3338 PRESSAVG: 3615000 0.788829 -7.01747 -5.07161 -7.01745 0.141858 10.6215 -5.0716 10.6215 -20.3182 GPRESSAVG: 3615000 0.560062 -6.73843 -4.9961 -6.95291 0.120406 10.3552 -5.41996 10.7904 -20.3289 TIMING: 3615000 CPU: 9522.86, 0.00261167/step Wall: 9522.86, 0.00261167/step, 4.63209 hours remaining, 209.972656 MB of memory in use. ENERGY: 3615000 659.5587 1881.4459 1863.1919 110.9490 -212699.8255 18023.0819 0.0000 0.0000 34547.3576 -155614.2405 299.0791 -190161.5980 -155525.9621 299.2490 -84.5226 -52.8424 563528.2135 -6.4625 -6.5495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3615000 PRESSURE: 3616000 -117.149 -126.757 7.98227 -126.756 -56.446 18.7599 7.98317 18.7601 22.2311 GPRESSURE: 3616000 -70.0027 -143.641 -7.2117 -121.463 -18.55 96.1276 105.271 -2.47029 39.5924 PRESSAVG: 3616000 -13.6622 -13.9727 15.2017 -13.9726 29.3627 18.1285 15.2016 18.1285 -9.56122 GPRESSAVG: 3616000 -13.64 -14.2959 15.0634 -13.5556 29.6138 18.1778 15.8172 18.4403 -9.76873 TIMING: 3616000 CPU: 9525.46, 0.00259637/step Wall: 9525.46, 0.00259637/step, 4.60422 hours remaining, 209.972656 MB of memory in use. ENERGY: 3616000 644.3063 1868.4292 1858.4769 100.6519 -213361.2209 18219.7538 0.0000 0.0000 34727.3441 -155942.2588 300.6373 -190669.6028 -155839.8663 298.9873 -50.4548 -16.3201 560983.0966 2.0464 2.0683 LDB: ============= START OF LOAD BALANCING ============== 9529.6 LDB: ============== END OF LOAD BALANCING =============== 9529.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9529.61 LDB: ============= START OF LOAD BALANCING ============== 9529.87 LDB: Largest compute 5797 load 0.025882 is 21.5% of average load 0.120170 LDB: Average compute 0.001355 is 1.1% of average load 0.120170 LDB: TIME 9529.87 LOAD: AVG 0.12017 MAX 0.164309 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 9529.87 LOAD: AVG 0.12017 MAX 0.164309 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 9529.87 LOAD: AVG 0.12017 MAX 0.164309 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: ============== END OF LOAD BALANCING =============== 9529.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9529.88 PRESSURE: 3617000 181.19 106.857 -126.62 106.857 -114.967 40.7934 -126.621 40.7937 -230.847 GPRESSURE: 3617000 269.62 120.201 -83.3339 78.8381 -97.2334 -19.6922 -185.6 36.3195 -236.967 PRESSAVG: 3617000 25.9763 -14.7712 -7.51122 -14.7711 -15.1007 -18.8839 -7.51124 -18.8839 -13.0792 GPRESSAVG: 3617000 26.0712 -14.3656 -7.52881 -14.772 -15.2594 -19.1259 -7.92834 -19.2503 -13.0272 TIMING: 3617000 CPU: 9528.07, 0.00261129/step Wall: 9528.07, 0.00261129/step, 4.62997 hours remaining, 211.968750 MB of memory in use. ENERGY: 3617000 646.7901 1861.7109 1828.2299 105.7128 -212883.8405 18094.7531 0.0000 0.0000 34439.1915 -155907.4523 298.1427 -190346.6438 -155812.9577 297.9962 -54.8747 -21.5269 562560.7695 -0.7345 -0.7385 PRESSURE: 3618000 25.845 -10.3556 26.6743 -10.3559 16.9031 -44.4601 26.6735 -44.4582 -113.534 GPRESSURE: 3618000 87.9415 2.36168 18.0989 -9.38214 -2.79477 -74.8548 38.2879 -23.2721 -69.8624 PRESSAVG: 3618000 -8.27684 3.97704 37.5131 3.97698 9.11259 5.48583 37.5131 5.48582 -1.48788 GPRESSAVG: 3618000 -8.40168 3.99486 37.4869 3.97448 9.26958 5.27262 37.5679 5.42158 -1.36845 TIMING: 3618000 CPU: 9530.67, 0.00259451/step Wall: 9530.67, 0.00259451/step, 4.59949 hours remaining, 212.171875 MB of memory in use. ENERGY: 3618000 620.5620 1824.9870 1877.4272 121.1607 -213085.9323 18228.6762 0.0000 0.0000 34661.0668 -155752.0525 300.0635 -190413.1193 -155653.2470 298.7510 -23.5954 5.0948 563274.1682 -0.2174 -0.1669 PRESSURE: 3619000 263.1 105.637 -21.2165 105.636 101.746 -36.3818 -21.2166 -36.3819 330.784 GPRESSURE: 3619000 283.117 64.2181 12.3415 184.811 121.721 -18.4827 -43.0385 -61.0416 403.901 PRESSAVG: 3619000 17.2239 -33.0723 -17.5626 -33.0723 7.76127 -3.47383 -17.5626 -3.4738 -11.9939 GPRESSAVG: 3619000 17.3725 -32.8475 -17.6939 -33.1982 7.57209 -2.68296 -17.3563 -3.73275 -11.8149 TIMING: 3619000 CPU: 9533.25, 0.00258672/step Wall: 9533.25, 0.00258672/step, 4.58496 hours remaining, 212.171875 MB of memory in use. ENERGY: 3619000 627.7305 1924.3498 1810.1997 100.9563 -213222.8196 18571.2253 0.0000 0.0000 34543.0904 -155645.2677 299.0422 -190188.3580 -155557.1896 299.3723 231.8766 269.5797 560820.5316 4.3304 4.3766 PRESSURE: 3620000 -33.3333 -113.227 42.4812 -113.227 87.7817 -60.6787 42.4804 -60.6773 -70.3367 GPRESSURE: 3620000 57.4701 -70.4221 73.318 -74.1951 129.869 -113.776 120.192 48.3397 -99.0505 PRESSAVG: 3620000 1.6918 -13.8203 0.026388 -13.8203 35.6915 -5.44232 0.0263616 -5.44226 -41.5616 GPRESSAVG: 3620000 1.88048 -14.0857 -0.0193523 -14.1845 35.9044 -5.90307 -0.110209 -5.06667 -41.9288 TIMING: 3620000 CPU: 9535.86, 0.0026033/step Wall: 9535.86, 0.0026033/step, 4.61363 hours remaining, 212.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620000 682.0251 1945.3823 1844.3515 105.9649 -212936.6113 18301.6240 0.0000 0.0000 34722.2120 -155335.0515 300.5929 -190057.2635 -155244.6456 299.6752 -5.2961 29.4296 561536.2587 -1.3928 -1.3813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3620000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3620000 WRITING COORDINATES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9540.02 LDB: ============== END OF LOAD BALANCING =============== 9540.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9540.02 LDB: ============= START OF LOAD BALANCING ============== 9540.28 LDB: Largest compute 5796 load 0.024249 is 20.2% of average load 0.120315 LDB: Average compute 0.001346 is 1.1% of average load 0.120315 LDB: TIME 9540.29 LOAD: AVG 0.120315 MAX 0.166854 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 9540.29 LOAD: AVG 0.120315 MAX 0.166854 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 9540.29 LOAD: AVG 0.120315 MAX 0.166854 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9540.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9540.29 PRESSURE: 3621000 103.5 76.6419 47.576 76.6415 67.775 1.9239 47.5765 1.92377 -359.84 GPRESSURE: 3621000 111.07 184.388 8.27951 8.80434 136.838 -43.3716 58.7018 20.5829 -344.414 PRESSAVG: 3621000 11.967 19.712 -0.498541 19.712 31.9068 24.2364 -0.498571 24.2364 -44.404 GPRESSAVG: 3621000 11.6563 19.8573 -0.634513 20.2467 32.188 24.4144 -0.733895 24.4266 -44.3081 TIMING: 3621000 CPU: 9538.49, 0.00263675/step Wall: 9538.49, 0.00263675/step, 4.67218 hours remaining, 210.757812 MB of memory in use. ENERGY: 3621000 602.4004 1879.8127 1821.5402 90.8842 -212722.2003 18041.8868 0.0000 0.0000 34595.3048 -155690.3711 299.4942 -190285.6759 -155593.9663 299.5986 -62.8548 -32.1689 562616.9532 -0.1767 -0.1546 PRESSURE: 3622000 -221.584 -90.8551 191.656 -90.8545 34.2938 -70.3584 191.655 -70.3569 -286.318 GPRESSURE: 3622000 -122.945 -45.7209 211.738 -124.996 -14.6687 10.0377 75.1924 -101.181 -242.4 PRESSAVG: 3622000 21.4693 -8.03914 19.6593 -8.03914 15.3481 -34.0384 19.6593 -34.0385 -41.0761 GPRESSAVG: 3622000 21.7337 -7.77549 19.8693 -8.20455 15.052 -33.9666 19.6491 -33.9046 -41.1477 TIMING: 3622000 CPU: 9541.1, 0.00260698/step Wall: 9541.1, 0.00260698/step, 4.6187 hours remaining, 210.757812 MB of memory in use. ENERGY: 3622000 599.1882 1802.1895 1840.1956 89.5782 -212416.1925 17871.3312 0.0000 0.0000 34472.5999 -155741.1100 298.4319 -190213.7099 -155651.8437 298.6782 -157.8693 -126.6712 562182.2285 -1.4196 -1.4540 PRESSURE: 3623000 -82.7917 -17.7908 15.777 -17.7911 -45.3694 -22.1175 15.7757 -22.116 -12.4489 GPRESSURE: 3623000 -33.3187 -122.03 48.5116 11.8226 -58.3465 -10.3223 27.868 -11.8697 32.337 PRESSAVG: 3623000 -28.9172 -44.8942 -10.8188 -44.8943 12.5607 -10.8104 -10.8187 -10.8103 10.7733 GPRESSAVG: 3623000 -29.0704 -45.1698 -10.5641 -44.2521 12.6474 -10.3869 -10.8262 -10.8328 10.808 TIMING: 3623000 CPU: 9543.7, 0.00260129/step Wall: 9543.7, 0.00260129/step, 4.6079 hours remaining, 210.757812 MB of memory in use. ENERGY: 3623000 633.9582 1904.9123 1850.7911 115.3056 -213161.9308 18306.9535 0.0000 0.0000 34829.6606 -155520.3494 301.5230 -190350.0100 -155425.5340 299.8447 -46.8700 -19.7761 563395.7375 -1.8610 -1.8717 PRESSURE: 3624000 325.85 181.426 20.2425 181.426 364.568 -113.98 20.2429 -113.979 167.604 GPRESSURE: 3624000 331.028 178.227 -65.507 191.674 408.312 -75.8984 32.9451 -207.835 204.398 PRESSAVG: 3624000 14.9635 8.50487 -0.488419 8.50484 -30.7629 10.0235 -0.48843 10.0235 6.33414 GPRESSAVG: 3624000 15.1351 8.53495 -0.511134 8.34616 -30.5495 9.80402 -0.76016 9.83578 6.13495 TIMING: 3624000 CPU: 9546.3, 0.00259535/step Wall: 9546.3, 0.00259535/step, 4.59666 hours remaining, 210.757812 MB of memory in use. ENERGY: 3624000 602.5018 1852.1861 1877.3750 115.5129 -213264.7766 18492.6157 0.0000 0.0000 34457.7178 -155866.8673 298.3031 -190324.5851 -155764.4687 299.0387 286.0072 314.5793 561327.1891 -3.1551 -3.0931 LDB: ============= START OF LOAD BALANCING ============== 9550.44 LDB: ============== END OF LOAD BALANCING =============== 9550.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9550.44 LDB: ============= START OF LOAD BALANCING ============== 9550.7 LDB: Largest compute 5797 load 0.024754 is 20.6% of average load 0.120270 LDB: Average compute 0.001355 is 1.1% of average load 0.120270 LDB: TIME 9550.7 LOAD: AVG 0.12027 MAX 0.164738 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 9550.7 LOAD: AVG 0.12027 MAX 0.164738 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 9550.7 LOAD: AVG 0.12027 MAX 0.164738 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9550.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9550.71 PRESSURE: 3625000 24.2327 5.95766 99.8009 5.95639 55.7088 -112.086 99.8008 -112.087 -50.7516 GPRESSURE: 3625000 0.669911 87.7355 114.932 -30.8355 127.405 -135.543 197.851 -64.4251 -11.9246 PRESSAVG: 3625000 -6.73124 -22.205 26.1644 -22.205 -33.1104 27.7194 26.1644 27.7194 11.4171 GPRESSAVG: 3625000 -6.86351 -22.0936 26.3663 -21.9203 -33.1734 27.4425 26.6166 28.009 11.5076 TIMING: 3625000 CPU: 9548.91, 0.00261214/step Wall: 9548.91, 0.00261214/step, 4.62566 hours remaining, 212.039062 MB of memory in use. ENERGY: 3625000 624.3967 1936.1244 1878.3946 110.7137 -212833.7646 18224.3484 0.0000 0.0000 34672.6213 -155387.1654 300.1635 -190059.7867 -155290.6835 299.4161 9.7300 38.7168 561378.1126 -9.4748 -9.5098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3625000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3625000 WRITING COORDINATES TO RESTART FILE AT STEP 3625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3626000 136.728 41.6661 153.701 41.6685 -28.1597 -17.7041 153.702 -17.7042 -59.7443 GPRESSURE: 3626000 121.771 77.538 110.806 61.8606 10.1193 12.3197 109.9 -19.1708 17.4165 PRESSAVG: 3626000 -19.8145 16.3211 -13.6321 16.3212 6.31865 6.85548 -13.6321 6.85545 30.0091 GPRESSAVG: 3626000 -19.8306 16.1726 -14.2985 16.122 6.32781 6.66861 -13.7713 6.87028 30.145 TIMING: 3626000 CPU: 9551.63, 0.00271691/step Wall: 9551.63, 0.00271691/step, 4.81044 hours remaining, 212.039062 MB of memory in use. ENERGY: 3626000 648.3446 1856.4830 1869.4646 107.0375 -212873.0368 18290.9228 0.0000 0.0000 34659.4767 -155441.3076 300.0498 -190100.7843 -155352.5697 300.1229 16.2746 49.7689 562985.0748 5.5044 5.5474 PRESSURE: 3627000 -137.048 54.3191 103.058 54.3185 -266.659 49.9977 103.058 49.9967 -180.557 GPRESSURE: 3627000 -91.1057 2.19734 22.2626 61.728 -263.398 76.1913 123.665 -22.2471 -137.867 PRESSAVG: 3627000 3.02686 -1.40058 9.91263 -1.40058 2.95131 -18.2414 9.91261 -18.2414 16.0941 GPRESSAVG: 3627000 3.01443 -1.39414 9.95129 -1.35839 2.80395 -17.7976 10.193 -18.9212 16.0469 TIMING: 3627000 CPU: 9554.22, 0.00259806/step Wall: 9554.22, 0.00259806/step, 4.59928 hours remaining, 212.039062 MB of memory in use. ENERGY: 3627000 642.8700 1901.2297 1849.1653 116.7757 -212615.7126 17939.9645 0.0000 0.0000 34784.5114 -155381.1959 301.1322 -190165.7073 -155279.4717 300.5717 -194.7548 -164.1235 564411.9734 7.3574 7.2884 PRESSURE: 3628000 240.7 -16.2739 -72.465 -16.2754 -19.8303 25.5132 -72.4653 25.513 -8.57642 GPRESSURE: 3628000 279.85 -33.2024 -34.7199 70.6885 18.3409 33.7387 -103.589 14.5772 10.2371 PRESSAVG: 3628000 26.0166 -10.3875 -8.19532 -10.3875 -40.5503 16.4493 -8.19536 16.4493 16.5038 GPRESSAVG: 3628000 25.9586 -10.2571 -8.05121 -10.2236 -40.3394 16.3368 -8.14201 16.4711 16.3842 TIMING: 3628000 CPU: 9556.83, 0.00260281/step Wall: 9556.83, 0.00260281/step, 4.60698 hours remaining, 212.039062 MB of memory in use. ENERGY: 3628000 604.0835 1907.8535 1843.3101 90.6338 -213162.2329 18480.9096 0.0000 0.0000 34732.7404 -155502.7020 300.6840 -190235.4423 -155405.9959 300.2317 70.7643 102.8094 564334.9191 0.6567 0.6678 LDB: ============= START OF LOAD BALANCING ============== 9560.97 LDB: ============== END OF LOAD BALANCING =============== 9560.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9560.97 LDB: ============= START OF LOAD BALANCING ============== 9561.24 LDB: Largest compute 5797 load 0.024671 is 20.5% of average load 0.120262 LDB: Average compute 0.001352 is 1.1% of average load 0.120262 LDB: TIME 9561.24 LOAD: AVG 0.120262 MAX 0.165005 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 9561.24 LOAD: AVG 0.120262 MAX 0.165005 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 9561.24 LOAD: AVG 0.120262 MAX 0.165005 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9561.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9561.25 PRESSURE: 3629000 216.535 32.3073 -25.8342 32.3088 329.242 90.9728 -25.8347 90.9719 52.3519 GPRESSURE: 3629000 284.099 126.915 44.9071 -91.2384 286.608 89.4623 12.7752 158.398 120.408 PRESSAVG: 3629000 -6.25313 -20.3039 12.9495 -20.3038 9.842 -17.5103 12.9494 -17.5102 -2.60478 GPRESSAVG: 3629000 -6.15002 -19.6702 12.8449 -20.4412 9.80473 -17.6024 13.1314 -17.504 -2.32999 TIMING: 3629000 CPU: 9559.44, 0.00261842/step Wall: 9559.44, 0.00261842/step, 4.63388 hours remaining, 212.039062 MB of memory in use. ENERGY: 3629000 635.9078 1822.3791 1851.5038 114.0459 -213094.0367 18392.2616 0.0000 0.0000 34789.3897 -155488.5488 301.1744 -190277.9385 -155396.0492 299.6805 199.3764 230.3717 560729.0466 0.3280 0.4416 PRESSURE: 3630000 -494.636 75.1636 46.9591 75.1632 -203.135 -39.1999 46.9597 -39.2006 5.4764 GPRESSURE: 3630000 -403.85 47.9509 40.3833 105.968 -149.74 -39.3204 58.5196 -82.4889 -40.8719 PRESSAVG: 3630000 -10.0124 20.8793 21.6328 20.8793 -1.96476 41.0373 21.6328 41.0373 11.2676 GPRESSAVG: 3630000 -9.92382 20.6684 22.1 20.6014 -1.66548 41.0485 21.2553 41.2923 11.2231 TIMING: 3630000 CPU: 9562.05, 0.00260519/step Wall: 9562.05, 0.00260519/step, 4.60973 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630000 667.0197 1874.7101 1842.0681 112.5786 -212963.5122 18073.6394 0.0000 0.0000 34704.1492 -155689.3472 300.4365 -190393.4964 -155591.2763 299.4560 -230.7648 -198.1541 562134.3789 -0.2365 -0.1221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3630000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3630000 WRITING COORDINATES TO RESTART FILE AT STEP 3630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3631000 34.0708 130.297 54.2564 130.299 -190.26 -30.9264 54.2567 -30.9273 228.746 GPRESSURE: 3631000 80.8474 180.975 112.158 155.485 -156.597 -22.249 -5.49933 -43.9499 237.207 PRESSAVG: 3631000 -32.3415 3.48543 15.3104 3.48542 -3.66816 -5.91012 15.3104 -5.91011 33.1125 GPRESSAVG: 3631000 -32.3916 3.24454 15.2445 3.87794 -3.71362 -5.71418 15.5072 -5.85715 33.2744 TIMING: 3631000 CPU: 9564.67, 0.00262214/step Wall: 9564.67, 0.00262214/step, 4.63901 hours remaining, 212.039062 MB of memory in use. ENERGY: 3631000 621.0768 1903.4278 1855.9126 114.2525 -212850.5483 18225.6093 0.0000 0.0000 34684.4581 -155445.8111 300.2660 -190130.2693 -155349.0819 299.8082 24.1857 53.8191 563341.3532 -0.9658 -0.9436 PRESSURE: 3632000 3.82793 -49.6119 -35.6255 -49.6114 75.1584 -37.4313 -35.6263 -37.4312 -53.6194 GPRESSURE: 3632000 53.9597 -69.6615 -71.6356 15.6869 127.076 -67.1687 -35.3694 48.1866 -56.6435 PRESSAVG: 3632000 0.361206 -7.29726 29.0027 -7.29727 -0.782201 12.7012 29.0027 12.7012 0.8926 GPRESSAVG: 3632000 0.512323 -6.9909 28.4938 -7.20467 -0.484477 12.5657 29.5033 12.1979 0.754581 TIMING: 3632000 CPU: 9567.27, 0.00260216/step Wall: 9567.27, 0.00260216/step, 4.60293 hours remaining, 212.039062 MB of memory in use. ENERGY: 3632000 614.2045 1893.9757 1875.9488 117.1418 -212529.2414 17959.6784 0.0000 0.0000 34517.9829 -155550.3094 298.8248 -190068.2923 -155462.9394 299.8423 8.4556 41.4640 561005.3386 0.1572 0.2608 LDB: ============= START OF LOAD BALANCING ============== 9571.42 LDB: ============== END OF LOAD BALANCING =============== 9571.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9571.42 LDB: ============= START OF LOAD BALANCING ============== 9571.68 LDB: Largest compute 5797 load 0.024899 is 20.7% of average load 0.120307 LDB: Average compute 0.001349 is 1.1% of average load 0.120307 LDB: TIME 9571.68 LOAD: AVG 0.120307 MAX 0.16647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 9571.69 LOAD: AVG 0.120307 MAX 0.16647 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: TIME 9571.69 LOAD: AVG 0.120307 MAX 0.16647 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: ============== END OF LOAD BALANCING =============== 9571.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9571.69 PRESSURE: 3633000 -103.652 -25.6169 -99.878 -25.616 137.834 -116.421 -99.8778 -116.42 61.6514 GPRESSURE: 3633000 -55.5601 -44.3792 -123.685 6.4195 157.675 -171.056 -57.5048 -46.3234 96.8861 PRESSAVG: 3633000 11.7558 13.9633 -14.6792 13.9632 17.635 -27.8377 -14.6792 -27.8377 -8.75347 GPRESSAVG: 3633000 11.4132 13.5101 -14.0657 13.7534 17.671 -27.6059 -15.374 -27.4862 -8.50619 TIMING: 3633000 CPU: 9569.89, 0.0026184/step Wall: 9569.89, 0.0026184/step, 4.63092 hours remaining, 211.527344 MB of memory in use. ENERGY: 3633000 665.1696 1830.9556 1839.0995 103.0999 -213094.7357 18276.1030 0.0000 0.0000 34370.5557 -156009.7524 297.5485 -190380.3081 -155920.8063 298.8691 31.9442 66.3337 561387.6016 6.8791 6.8593 PRESSURE: 3634000 -123.194 30.0477 -43.6636 30.0487 -60.414 -97.4911 -43.6644 -97.4931 -32.5431 GPRESSURE: 3634000 -68.1283 -16.1653 -77.8231 57.5886 -27.9076 -104.107 -8.78362 -57.8886 -26.4844 PRESSAVG: 3634000 6.92036 -19.1939 18.9857 -19.1939 35.0435 2.49681 18.9857 2.49681 -42.3012 GPRESSAVG: 3634000 7.21463 -19.0667 18.1549 -19.211 34.997 2.18406 19.9566 2.49375 -42.3345 TIMING: 3634000 CPU: 9572.48, 0.00259026/step Wall: 9572.48, 0.00259026/step, 4.58043 hours remaining, 211.527344 MB of memory in use. ENERGY: 3634000 683.3626 1934.1012 1869.0244 113.1470 -213051.9655 18142.1423 0.0000 0.0000 34438.3031 -155871.8849 298.1350 -190310.1880 -155778.4136 298.7438 -72.0503 -40.8401 561270.9717 -0.1124 -0.0410 PRESSURE: 3635000 -48.502 59.3512 -84.9795 59.3499 225.482 234.99 -84.9791 234.991 199.872 GPRESSURE: 3635000 61.357 104.963 29.512 90.1262 229.605 328.025 -116.063 197.039 179.677 PRESSAVG: 3635000 2.45859 2.51955 -19.2018 2.51955 30.51 4.57063 -19.2018 4.57065 -21.6079 GPRESSAVG: 3635000 2.35418 2.58597 -19.1851 2.54564 30.5636 4.60563 -19.3725 4.28871 -21.488 TIMING: 3635000 CPU: 9575.07, 0.00258383/step Wall: 9575.07, 0.00258383/step, 4.56836 hours remaining, 211.527344 MB of memory in use. ENERGY: 3635000 653.9643 1910.7472 1858.1594 101.7244 -213200.2196 18325.0578 0.0000 0.0000 34392.9999 -155957.5665 297.7428 -190350.5664 -155859.9493 298.7539 125.6171 156.8795 559110.5726 3.7869 3.8099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3635000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3635000 WRITING COORDINATES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3636000 49.4022 -132.098 -4.84777 -132.097 -454.303 -128.092 -4.84669 -128.092 -271.626 GPRESSURE: 3636000 22.4275 -87.5437 38.9724 -146.996 -383.673 -163.819 -40.906 -111.926 -220.374 PRESSAVG: 3636000 1.71401 -1.73588 -18.5412 -1.73589 -26.9874 5.27087 -18.5412 5.27082 14.6683 GPRESSAVG: 3636000 1.67508 -2.18034 -18.0093 -1.47167 -26.8874 5.40573 -18.9207 5.45473 14.2591 TIMING: 3636000 CPU: 9577.69, 0.00261887/step Wall: 9577.69, 0.00261887/step, 4.62959 hours remaining, 211.652344 MB of memory in use. ENERGY: 3636000 662.5711 1906.9313 1857.3974 102.8237 -213225.0110 18107.4365 0.0000 0.0000 34850.2418 -155737.6093 301.7012 -190587.8511 -155636.6776 298.9664 -225.5091 -193.8729 562763.3097 -3.5350 -3.6511 LDB: ============= START OF LOAD BALANCING ============== 9581.83 LDB: ============== END OF LOAD BALANCING =============== 9581.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9581.83 LDB: ============= START OF LOAD BALANCING ============== 9582.1 LDB: Largest compute 5797 load 0.025167 is 20.9% of average load 0.120289 LDB: Average compute 0.001351 is 1.1% of average load 0.120289 LDB: TIME 9582.1 LOAD: AVG 0.120289 MAX 0.167296 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 9582.1 LOAD: AVG 0.120289 MAX 0.167296 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 9582.1 LOAD: AVG 0.120289 MAX 0.167296 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: ============== END OF LOAD BALANCING =============== 9582.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9582.11 PRESSURE: 3637000 285.635 -178.249 42.4017 -178.25 165.534 -6.50815 42.4021 -6.50734 59.6105 GPRESSURE: 3637000 308.283 -200.642 144.527 -115.568 207.456 43.0181 9.63152 -49.3217 94.6255 PRESSAVG: 3637000 21.0327 -0.786479 10.0589 -0.786439 -38.7168 -53.4354 10.0589 -53.4355 19.2152 GPRESSAVG: 3637000 21.1206 -0.367259 9.71649 -0.989205 -38.9525 -53.7118 10.1142 -53.0422 19.4965 TIMING: 3637000 CPU: 9580.3, 0.00261891/step Wall: 9580.3, 0.00261891/step, 4.62892 hours remaining, 212.101562 MB of memory in use. ENERGY: 3637000 646.7642 1906.9154 1874.7028 105.9919 -213288.7031 18590.6740 0.0000 0.0000 34686.8304 -155476.8244 300.2866 -190163.6548 -155382.8807 299.5695 170.2598 203.4548 562189.1042 0.5104 0.5549 PRESSURE: 3638000 -22.1692 36.7764 -73.4192 36.7763 -140.445 -92.732 -73.4183 -92.7319 -13.9472 GPRESSURE: 3638000 -51.2952 58.9842 -68.7163 32.4645 -34.8647 -96.4411 -109.994 -118.142 1.16265 PRESSAVG: 3638000 2.87638 -17.1401 -14.228 -17.14 -28.9788 -18.5629 -14.228 -18.5629 24.9428 GPRESSAVG: 3638000 2.89365 -16.9712 -13.6422 -17.4746 -28.7664 -18.2467 -14.1663 -19.0637 24.6818 TIMING: 3638000 CPU: 9582.9, 0.00259148/step Wall: 9582.9, 0.00259148/step, 4.57972 hours remaining, 212.101562 MB of memory in use. ENERGY: 3638000 638.3913 1872.5265 1838.2831 111.9513 -212687.8044 18019.3724 0.0000 0.0000 34725.4004 -155481.8793 300.6205 -190207.2798 -155379.7154 300.4295 -58.8538 -28.3324 561387.0841 -0.3865 -0.3970 PRESSURE: 3639000 204.993 -32.2449 -93.1394 -32.2453 439.723 43.3175 -93.1407 43.3169 -118.752 GPRESSURE: 3639000 213.275 -39.2649 -90.5237 -11.5734 465.326 117.71 -87.2146 69.229 -34.6708 PRESSAVG: 3639000 25.5941 13.3983 -8.42812 13.3983 -12.7716 -1.40006 -8.42812 -1.40005 -8.9474 GPRESSAVG: 3639000 25.4393 13.2359 -8.64437 13.4448 -12.6573 -1.01162 -8.53929 -1.22647 -8.89961 TIMING: 3639000 CPU: 9585.49, 0.00259093/step Wall: 9585.49, 0.00259093/step, 4.57804 hours remaining, 212.101562 MB of memory in use. ENERGY: 3639000 639.7215 1874.4792 1833.6530 115.6127 -213298.0779 18489.5355 0.0000 0.0000 34559.7384 -155785.3376 299.1863 -190345.0760 -155684.8821 299.1403 175.3214 214.6431 562200.8770 1.2917 1.2941 PRESSURE: 3640000 -187.693 -56.6477 -2.62662 -56.6486 54.1349 65.1563 -2.62684 65.1567 -11.1985 GPRESSURE: 3640000 -126.307 -66.1533 -11.0552 5.09993 136.312 181.147 68.4946 -18.6012 -67.3063 PRESSAVG: 3640000 2.22974 -8.54401 19.0793 -8.54403 44.5332 10.5963 19.0793 10.5963 -21.1235 GPRESSAVG: 3640000 2.50279 -8.45206 18.6953 -8.44204 44.4415 9.77754 19.7734 10.6118 -21.2582 TIMING: 3640000 CPU: 9588.08, 0.00258876/step Wall: 9588.08, 0.00258876/step, 4.57347 hours remaining, 212.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640000 597.5449 1930.9164 1834.0424 107.1181 -212985.7583 18283.1703 0.0000 0.0000 34648.5582 -155584.4080 299.9552 -190232.9662 -155493.4394 299.0329 -48.2521 -19.1003 562617.6696 8.5465 8.5620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3640000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3640000 WRITING COORDINATES TO RESTART FILE AT STEP 3640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9592.31 LDB: ============== END OF LOAD BALANCING =============== 9592.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9592.32 LDB: ============= START OF LOAD BALANCING ============== 9592.58 LDB: Largest compute 5797 load 0.024808 is 20.6% of average load 0.120320 LDB: Average compute 0.001351 is 1.1% of average load 0.120320 LDB: TIME 9592.58 LOAD: AVG 0.12032 MAX 0.167021 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 9592.58 LOAD: AVG 0.12032 MAX 0.167021 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: TIME 9592.58 LOAD: AVG 0.12032 MAX 0.167021 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9592.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9592.59 PRESSURE: 3641000 54.8613 -32.6184 -37.8405 -32.6178 263.883 -75.4927 -37.8402 -75.4917 3.09694 GPRESSURE: 3641000 106.683 -38.1139 -101.023 14.833 258.838 -81.1494 56.3119 15.8275 43.7715 PRESSAVG: 3641000 12.1375 12.196 -9.75415 12.196 -1.75122 -4.23276 -9.75418 -4.2327 -15.6933 GPRESSAVG: 3641000 11.8864 12.0433 -9.69529 12.0812 -1.58406 -4.00448 -10.3278 -3.9508 -15.6147 TIMING: 3641000 CPU: 9590.78, 0.00270369/step Wall: 9590.78, 0.00270369/step, 4.77576 hours remaining, 210.757812 MB of memory in use. ENERGY: 3641000 624.1519 1920.3166 1871.1586 100.3879 -213320.1743 18390.8738 0.0000 0.0000 34607.6702 -155805.6153 299.6013 -190413.2855 -155714.2099 298.9466 107.2805 136.4309 560731.8740 -1.7690 -1.7708 PRESSURE: 3642000 -65.5275 -99.8536 -71.0995 -99.8527 -391.384 140.46 -71.1 140.462 -168.531 GPRESSURE: 3642000 -69.8277 11.9846 -24.5357 -140.913 -343.228 145.275 -97.0334 79.9846 -116.775 PRESSAVG: 3642000 -4.93078 31.7997 -20.3582 31.7997 18.2554 -6.867 -20.3582 -6.86698 -10.5363 GPRESSAVG: 3642000 -4.59228 32.0756 -20.6986 32.0024 18.249 -6.8593 -20.266 -7.17928 -10.7409 TIMING: 3642000 CPU: 9593.38, 0.00260039/step Wall: 9593.38, 0.00260039/step, 4.59258 hours remaining, 210.757812 MB of memory in use. ENERGY: 3642000 640.0861 1896.2701 1855.0260 109.9182 -212842.8779 17991.2459 0.0000 0.0000 34587.5925 -155762.7392 299.4274 -190350.3317 -155669.7244 299.2414 -208.4807 -176.6104 562581.8155 0.9294 0.9719 PRESSURE: 3643000 90.9334 -59.3162 -146.687 -59.3148 -60.4477 99.5018 -146.687 99.5001 204.421 GPRESSURE: 3643000 110.726 -47.1442 -132.386 14.1301 29.9616 117.601 -85.0573 122.618 199.245 PRESSAVG: 3643000 -0.845101 12.6435 -19.6307 12.6435 4.39385 36.7158 -19.6308 36.7158 -7.69215 GPRESSAVG: 3643000 -0.820452 12.577 -19.3763 12.1604 4.27418 36.7121 -19.7081 37.1707 -7.65407 TIMING: 3643000 CPU: 9595.97, 0.0025949/step Wall: 9595.97, 0.0025949/step, 4.58216 hours remaining, 210.757812 MB of memory in use. ENERGY: 3643000 677.3031 1859.1208 1837.2231 124.3402 -213615.5770 18495.6410 0.0000 0.0000 34713.6388 -155908.3100 300.5186 -190621.9488 -155815.9606 299.3094 78.3022 113.3109 561295.6139 -1.3811 -1.4001 PRESSURE: 3644000 -362.286 -103.406 57.7152 -103.405 -409.005 -38.6563 57.7149 -38.657 -128.831 GPRESSURE: 3644000 -250.776 -165.651 27.9186 -62.7677 -439.535 42.0993 131.529 -88.3688 -119.952 PRESSAVG: 3644000 -6.40499 8.41778 1.59189 8.4178 -6.65417 15.696 1.5919 15.696 8.70565 GPRESSAVG: 3644000 -6.41862 8.72346 1.29596 9.10143 -6.68585 15.3354 1.63951 15.2841 8.75271 TIMING: 3644000 CPU: 9598.58, 0.00260441/step Wall: 9598.58, 0.00260441/step, 4.59823 hours remaining, 210.757812 MB of memory in use. ENERGY: 3644000 615.1632 1873.5169 1862.6206 97.7678 -212025.9275 17581.5857 0.0000 0.0000 34383.8221 -155611.4513 297.6634 -189995.2734 -155521.0119 299.3334 -300.0405 -270.0876 564387.6011 -1.4512 -1.4506 LDB: ============= START OF LOAD BALANCING ============== 9602.72 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9602.72 LDB: =============== DONE WITH MIGRATION ================ 9602.73 LDB: ============= START OF LOAD BALANCING ============== 9602.99 LDB: Largest compute 5797 load 0.024048 is 20.0% of average load 0.120395 LDB: Average compute 0.001352 is 1.1% of average load 0.120395 LDB: TIME 9602.99 LOAD: AVG 0.120395 MAX 0.168982 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 9602.99 LOAD: AVG 0.120395 MAX 0.168982 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 9602.99 LOAD: AVG 0.120395 MAX 0.168982 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 9602.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9603 PRESSURE: 3645000 152.878 -51.4654 260.107 -51.4662 100.272 -7.89431 260.108 -7.89794 274.7 GPRESSURE: 3645000 203.564 -72.7535 273.981 -75.8444 176.693 -16.7712 202.458 28.4375 230.297 PRESSAVG: 3645000 3.84374 -19.9472 2.57523 -19.9472 -21.769 -14.385 2.57523 -14.385 20.0742 GPRESSAVG: 3645000 3.64859 -19.7428 3.05793 -20.2009 -21.7953 -13.7744 2.39409 -14.4878 20.2176 TIMING: 3645000 CPU: 9601.2, 0.00262313/step Wall: 9601.2, 0.00262313/step, 4.63056 hours remaining, 211.781250 MB of memory in use. ENERGY: 3645000 617.8033 1906.9564 1859.0963 114.9303 -213389.4038 18403.9062 0.0000 0.0000 34964.1065 -155522.6047 302.6870 -190486.7112 -155425.3167 299.0095 175.9500 203.5178 561536.5212 0.7163 0.6903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3645000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3645000 WRITING COORDINATES TO RESTART FILE AT STEP 3645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3646000 30.0874 -70.8628 48.4217 -70.863 -193.107 -37.1115 48.4223 -37.1107 84.9479 GPRESSURE: 3646000 41.1369 -26.331 27.6603 -8.08091 -107.457 -43.2766 86.4328 74.6546 77.1598 PRESSAVG: 3646000 -13.4094 -20.2791 6.62896 -20.2791 33.0996 -1.13615 6.62901 -1.13606 -30.8694 GPRESSAVG: 3646000 -13.6906 -20.241 6.31168 -20.2093 33.6054 -1.59312 6.75445 -1.06341 -31.1782 TIMING: 3646000 CPU: 9604.8, 0.0035979/step Wall: 9604.8, 0.0035979/step, 6.3503 hours remaining, 212.367188 MB of memory in use. ENERGY: 3646000 600.0725 1824.2019 1860.3080 111.0052 -212717.7355 17936.7067 0.0000 0.0000 34687.5820 -155697.8593 300.2931 -190385.4413 -155599.1542 299.4450 -26.0238 3.6134 561327.3203 -3.7264 -3.7545 PRESSURE: 3647000 95.0788 -48.2386 8.11054 -48.2403 317.404 74.6983 8.11092 74.6983 161.973 GPRESSURE: 3647000 141.356 -40.4481 -34.2095 -70.7926 354.686 11.9119 7.22851 205.651 183.343 PRESSAVG: 3647000 1.8526 -9.94958 14.8424 -9.94959 -4.4632 14.6418 14.8424 14.6418 -6.2437 GPRESSAVG: 3647000 2.15682 -10.0099 15.2178 -10.2677 -4.72792 14.2425 14.6127 15.1843 -6.20222 TIMING: 3647000 CPU: 9607.4, 0.00260017/step Wall: 9607.4, 0.00260017/step, 4.58858 hours remaining, 212.367188 MB of memory in use. ENERGY: 3647000 641.5569 1858.2149 1849.3611 114.5441 -213309.9593 18623.6115 0.0000 0.0000 34736.6800 -155485.9909 300.7181 -190222.6709 -155387.9455 299.4676 191.4855 226.4616 561842.1860 -2.9514 -2.9244 PRESSURE: 3648000 -208.183 -132.219 -25.9221 -132.219 -216.368 32.2457 -25.9219 32.2456 -139.153 GPRESSURE: 3648000 -206.779 -66.4152 18.3639 -180.894 -171.181 50.3091 -88.649 -1.74177 -80.4701 PRESSAVG: 3648000 -6.08395 2.73362 -26.3739 2.73364 16.7729 16.8063 -26.3739 16.8063 -5.42363 GPRESSAVG: 3648000 -6.29705 2.791 -26.6061 3.06179 16.9188 16.9686 -26.3763 16.0031 -5.48169 TIMING: 3648000 CPU: 9610, 0.00260288/step Wall: 9610, 0.00260288/step, 4.59265 hours remaining, 212.367188 MB of memory in use. ENERGY: 3648000 630.5638 1789.0212 1848.9033 111.3340 -212197.1436 17794.8365 0.0000 0.0000 34556.1692 -155466.3156 299.1554 -190022.4848 -155374.8837 299.2231 -187.9013 -152.8103 563371.2927 1.7551 1.7133 LDB: ============= START OF LOAD BALANCING ============== 9614.14 LDB: ============== END OF LOAD BALANCING =============== 9614.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9614.14 LDB: ============= START OF LOAD BALANCING ============== 9614.41 LDB: Largest compute 5797 load 0.024605 is 20.5% of average load 0.120257 LDB: Average compute 0.001358 is 1.1% of average load 0.120257 LDB: TIME 9614.41 LOAD: AVG 0.120257 MAX 0.1661 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 9614.41 LOAD: AVG 0.120257 MAX 0.1661 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 9614.41 LOAD: AVG 0.120257 MAX 0.1661 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9614.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9614.42 PRESSURE: 3649000 92.0042 39.6226 -241.105 39.6234 -18.5367 -38.1252 -241.105 -38.1257 169.446 GPRESSURE: 3649000 147.022 64.7696 -211.293 -7.49682 1.06384 -95.9918 -228.195 -38.464 190.666 PRESSAVG: 3649000 21.8802 -45.6527 -22.1078 -45.6527 9.46991 -1.76714 -22.1078 -1.76714 -17.8795 GPRESSAVG: 3649000 22.3308 -46.0579 -22.4336 -45.5511 9.07133 -1.71022 -21.8633 -1.70745 -18.0054 TIMING: 3649000 CPU: 9612.61, 0.00260973/step Wall: 9612.61, 0.00260973/step, 4.604 hours remaining, 211.585938 MB of memory in use. ENERGY: 3649000 601.8313 1829.3273 1836.5872 107.7033 -212543.4121 18136.2329 0.0000 0.0000 34689.1048 -155342.6253 300.3062 -190031.7301 -155253.3619 299.9996 80.9713 112.9173 561965.0781 4.4902 4.4656 PRESSURE: 3650000 -196.016 91.338 163.35 91.3385 -148.764 11.6652 163.35 11.6649 -331.223 GPRESSURE: 3650000 -137.069 110.799 126.034 87.2187 -153.963 -25.1023 141.788 2.60915 -289.93 PRESSAVG: 3650000 -14.8742 -17.8804 -4.72877 -17.8804 -20.806 -8.89243 -4.7288 -8.89244 26.2733 GPRESSAVG: 3650000 -15.1577 -18.1465 -4.70167 -17.6984 -20.7638 -8.81317 -4.95951 -9.34903 26.3992 TIMING: 3650000 CPU: 9615.21, 0.00259265/step Wall: 9615.21, 0.00259265/step, 4.57314 hours remaining, 211.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3650000 670.1130 1909.1536 1882.0987 111.2835 -212810.4843 17970.5878 0.0000 0.0000 34800.3958 -155466.8521 301.2697 -190267.2478 -155369.6414 300.3145 -225.3342 -193.6537 562087.0496 -3.1357 -3.1741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3650000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3650000 WRITING COORDINATES TO RESTART FILE AT STEP 3650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3651000 -46.1916 -31.5423 -10.1916 -31.5423 -29.5838 95.2772 -10.1917 95.2769 -57.2494 GPRESSURE: 3651000 14.5812 -68.0731 -53.0208 37.828 0.446448 10.1303 19.0476 159.798 -40.7116 PRESSAVG: 3651000 53.7873 14.4228 -4.85676 14.4228 -24.8427 0.724634 -4.85676 0.724653 -2.33317 GPRESSAVG: 3651000 53.9324 14.9506 -4.25924 14.0031 -24.6346 0.738613 -4.74206 0.877997 -2.522 TIMING: 3651000 CPU: 9617.82, 0.00261439/step Wall: 9617.82, 0.00261439/step, 4.61077 hours remaining, 211.585938 MB of memory in use. ENERGY: 3651000 648.6098 1890.5632 1827.1268 115.8375 -212843.2142 18016.9925 0.0000 0.0000 34781.2888 -155562.7956 301.1043 -190344.0844 -155462.2620 300.2697 -44.3416 -8.5613 561353.5130 8.8705 8.9252 PRESSURE: 3652000 -171.206 28.8689 -88.4871 28.8683 13.2985 -85.913 -88.487 -85.9139 -128.186 GPRESSURE: 3652000 -137.395 17.3757 -62.6252 19.6045 60.5909 -40.1425 -89.6944 -124.872 -119.554 PRESSAVG: 3652000 -8.50019 -4.04101 25.3452 -4.04096 19.6367 7.47537 25.3452 7.47536 -9.92968 GPRESSAVG: 3652000 -8.47218 -4.23734 24.8587 -3.53422 19.7933 7.81876 25.8749 7.39643 -9.90525 TIMING: 3652000 CPU: 9620.41, 0.00259121/step Wall: 9620.41, 0.00259121/step, 4.56917 hours remaining, 211.585938 MB of memory in use. ENERGY: 3652000 632.8589 1907.3111 1841.7529 113.9334 -212593.2719 17959.5278 0.0000 0.0000 34665.5037 -155472.3841 300.1019 -190137.8879 -155373.7262 299.9078 -95.3644 -65.4526 562921.6352 0.4023 0.4719 LDB: ============= START OF LOAD BALANCING ============== 9624.55 LDB: ============== END OF LOAD BALANCING =============== 9624.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9624.55 LDB: ============= START OF LOAD BALANCING ============== 9624.81 LDB: Largest compute 5797 load 0.024823 is 20.6% of average load 0.120373 LDB: Average compute 0.001353 is 1.1% of average load 0.120373 LDB: TIME 9624.82 LOAD: AVG 0.120373 MAX 0.166538 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.398 MB LDB: TIME 9624.82 LOAD: AVG 0.120373 MAX 0.166538 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.656 MB LDB: TIME 9624.82 LOAD: AVG 0.120373 MAX 0.166538 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9624.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9624.82 PRESSURE: 3653000 67.1916 -110.516 88.3261 -110.515 -40.3722 -14.1308 88.3272 -14.1312 -13.5194 GPRESSURE: 3653000 125.047 -108.898 117.714 -156.353 -4.20294 55.3295 53.3397 -88.2134 -3.67859 PRESSAVG: 3653000 -27.1809 -7.80058 -11.9432 -7.80057 31.9054 1.77012 -11.9432 1.77014 -8.74728 GPRESSAVG: 3653000 -27.3101 -7.72465 -11.7654 -7.76906 31.9755 1.4401 -12.2603 2.1312 -8.85366 TIMING: 3653000 CPU: 9623.02, 0.00260589/step Wall: 9623.02, 0.00260589/step, 4.59433 hours remaining, 213.578125 MB of memory in use. ENERGY: 3653000 638.0731 1861.2020 1844.7558 97.9676 -213261.1452 18282.9734 0.0000 0.0000 34372.3974 -156163.7760 297.5645 -190536.1734 -156062.9975 299.0737 4.4333 39.0551 561648.0218 -1.3409 -1.3961 PRESSURE: 3654000 -105.123 -40.0414 -22.2845 -40.0416 -378.861 -88.7422 -22.2849 -88.7428 -193.344 GPRESSURE: 3654000 -121.149 -25.2642 -92.4226 36.2826 -292.144 -179.28 28.1091 -37.3137 -172.508 PRESSAVG: 3654000 -19.4344 18.2199 -21.1083 18.2199 19.1688 10.8921 -21.1082 10.8922 5.00016 GPRESSAVG: 3654000 -19.5624 18.3807 -21.7967 18.0472 18.9492 10.7401 -21.009 10.58 5.0905 TIMING: 3654000 CPU: 9625.61, 0.00259716/step Wall: 9625.61, 0.00259716/step, 4.57821 hours remaining, 213.578125 MB of memory in use. ENERGY: 3654000 609.0842 1873.1759 1838.8354 96.0616 -212661.2255 17915.3771 0.0000 0.0000 34182.5909 -156146.1004 295.9213 -190328.6913 -156054.3293 297.4962 -225.7763 -195.2668 563690.1362 1.5782 1.4924 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3655000 WRITING COORDINATES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3655000 151.427 -23.8846 161.342 -23.8842 31.6575 171.839 161.343 171.837 34.9994 GPRESSURE: 3655000 161.694 -25.4175 161.779 -53.3316 85.294 181.39 129.97 118.916 73.26 PRESSAVG: 3655000 0.844323 -1.64909 -17.6081 -1.64909 7.32902 -19.8696 -17.6081 -19.8696 -12.2872 GPRESSAVG: 3655000 0.702545 -1.69174 -17.2195 -1.60537 7.1944 -19.3619 -17.9119 -20.0113 -12.1379 TIMING: 3655000 CPU: 9628.27, 0.00266009/step Wall: 9628.27, 0.00266009/step, 4.68841 hours remaining, 213.703125 MB of memory in use. ENERGY: 3655000 663.2028 1871.4356 1816.2836 107.4810 -213301.8887 18333.7213 0.0000 0.0000 34571.2182 -155938.5462 299.2857 -190509.7644 -155849.6800 298.2799 72.6947 106.7494 561205.3715 -1.3713 -1.4137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3655000 PRESSURE: 3656000 -90.1026 -14.3731 -73.8509 -14.3736 -117.994 181.307 -73.8513 181.306 91.9285 GPRESSURE: 3656000 -49.6601 -49.902 -79.1276 -86.1555 -110.406 187.197 -73.6234 182.17 139.379 PRESSAVG: 3656000 -15.4281 -14.3597 -1.55084 -14.3596 -27.5542 -20.0425 -1.55085 -20.0426 30.4151 GPRESSAVG: 3656000 -15.6355 -14.2324 -1.49575 -14.7267 -27.4214 -20.5237 -1.03004 -19.1772 30.2606 TIMING: 3656000 CPU: 9630.87, 0.00259845/step Wall: 9630.87, 0.00259845/step, 4.57904 hours remaining, 213.703125 MB of memory in use. ENERGY: 3656000 692.1706 1911.0727 1856.0097 108.6497 -213373.4018 18265.6805 0.0000 0.0000 34629.3929 -155910.4258 299.7893 -190539.8187 -155812.5347 298.9860 -38.7227 -6.8955 560870.1000 -4.1891 -4.2655 LDB: ============= START OF LOAD BALANCING ============== 9635.02 LDB: ============== END OF LOAD BALANCING =============== 9635.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9635.02 LDB: ============= START OF LOAD BALANCING ============== 9635.28 LDB: Largest compute 5797 load 0.025276 is 21.0% of average load 0.120318 LDB: Average compute 0.001348 is 1.1% of average load 0.120318 LDB: TIME 9635.28 LOAD: AVG 0.120318 MAX 0.164384 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.867 MB LDB: TIME 9635.28 LOAD: AVG 0.120318 MAX 0.164384 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.012 MB LDB: TIME 9635.28 LOAD: AVG 0.120318 MAX 0.164384 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9635.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9635.29 PRESSURE: 3657000 -289.066 146.718 54.1215 146.718 -0.522904 -42.1947 54.1229 -42.1935 -101.235 GPRESSURE: 3657000 -252.516 102.868 14.3351 190.479 102.663 20.8664 78.4744 -10.1437 -125.839 PRESSAVG: 3657000 -0.181479 10.8909 -9.61262 10.8909 16.8469 8.69434 -9.61262 8.69438 -0.174186 GPRESSAVG: 3657000 0.0501768 10.7873 -9.3331 10.7523 16.6137 8.74826 -9.887 8.23626 -0.0976259 TIMING: 3657000 CPU: 9633.48, 0.0026111/step Wall: 9633.48, 0.0026111/step, 4.60062 hours remaining, 210.238281 MB of memory in use. ENERGY: 3657000 638.7533 1886.8631 1839.5550 102.0085 -213088.0833 18035.7125 0.0000 0.0000 34740.5576 -155844.6334 300.7517 -190585.1910 -155744.7540 298.7534 -130.2746 -91.8972 562310.1395 5.4971 5.5221 PRESSURE: 3658000 -118.981 -15.7033 93.4438 -15.7026 39.599 -67.6552 93.4448 -67.6543 -137.565 GPRESSURE: 3658000 -110.567 -31.4665 28.255 -11.6401 129.206 -94.4808 16.4387 -58.4924 -125.972 PRESSAVG: 3658000 -41.6499 -1.66383 -22.2678 -1.66387 21.9911 13.1553 -22.2678 13.1552 17.8157 GPRESSAVG: 3658000 -41.6711 -1.63561 -22.3765 -1.37061 22.026 12.9612 -22.2553 13.6754 17.697 TIMING: 3658000 CPU: 9636.07, 0.00258673/step Wall: 9636.07, 0.00258673/step, 4.55696 hours remaining, 210.238281 MB of memory in use. ENERGY: 3658000 663.9894 1911.7383 1858.7047 115.2738 -213293.3952 18197.4538 0.0000 0.0000 34588.7200 -155957.5152 299.4372 -190546.2352 -155866.5516 298.5193 -72.3156 -35.7775 561427.7391 -0.6144 -0.6494 PRESSURE: 3659000 -183.587 47.5476 -54.3826 47.5474 -141.275 -21.0577 -54.3811 -21.0565 -162.565 GPRESSURE: 3659000 -133.002 58.8575 -21.0485 -8.01531 -137.177 -42.3205 -41.7873 -3.55575 -107.424 PRESSAVG: 3659000 12.4249 29.2016 -22.9074 29.2016 49.9358 3.8948 -22.9074 3.89479 -56.4944 GPRESSAVG: 3659000 12.6021 29.5066 -22.9506 28.8994 49.7389 3.92261 -22.6833 3.60144 -56.5831 TIMING: 3659000 CPU: 9638.66, 0.00259079/step Wall: 9638.66, 0.00259079/step, 4.56338 hours remaining, 210.238281 MB of memory in use. ENERGY: 3659000 627.5083 1873.1928 1849.4961 104.8658 -213064.9777 18025.7798 0.0000 0.0000 34698.2431 -155885.8918 300.3854 -190584.1350 -155792.0185 298.3752 -162.4759 -125.8677 563348.5892 1.9554 1.9193 PRESSURE: 3660000 -191.682 -105.133 11.32 -105.133 48.1752 125.296 11.3204 125.296 -132.459 GPRESSURE: 3660000 -183.757 -51.3973 12.2491 -75.7895 73.2746 89.4651 -74.3092 149.976 -63.352 PRESSAVG: 3660000 -4.21553 -12.7512 22.7448 -12.7512 15.5994 18.2533 22.7448 18.2533 -15.9986 GPRESSAVG: 3660000 -4.6091 -12.7531 22.7687 -12.7827 15.9067 18.4857 22.7523 18.1302 -15.9098 TIMING: 3660000 CPU: 9641.25, 0.00258896/step Wall: 9641.25, 0.00258896/step, 4.55945 hours remaining, 210.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660000 655.7267 1911.0416 1819.8397 108.1168 -212994.4868 18153.9642 0.0000 0.0000 34700.7594 -155645.0384 300.4071 -190345.7978 -155554.7265 299.0098 -91.9888 -57.9448 563507.3186 -1.5382 -1.5374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3660000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3660000 WRITING COORDINATES TO RESTART FILE AT STEP 3660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9645.41 LDB: ============== END OF LOAD BALANCING =============== 9645.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9645.41 LDB: ============= START OF LOAD BALANCING ============== 9645.67 LDB: Largest compute 5797 load 0.024303 is 20.2% of average load 0.120244 LDB: Average compute 0.001355 is 1.1% of average load 0.120244 LDB: TIME 9645.67 LOAD: AVG 0.120244 MAX 0.163873 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.844 MB LDB: TIME 9645.67 LOAD: AVG 0.120244 MAX 0.163873 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: TIME 9645.67 LOAD: AVG 0.120244 MAX 0.163873 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9645.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9645.68 PRESSURE: 3661000 404.663 6.54843 -182.717 6.54819 29.0867 -132.515 -182.718 -132.515 98.4015 GPRESSURE: 3661000 407.855 7.11766 -229.132 -96.7976 39.7385 -106.907 -139.271 -128.201 167.832 PRESSAVG: 3661000 6.08357 20.8125 -14.9244 20.8125 1.70884 -13.453 -14.9244 -13.453 -5.65245 GPRESSAVG: 3661000 6.22746 21.1227 -15.1754 20.5018 1.48011 -13.4999 -14.3769 -13.4415 -5.78013 TIMING: 3661000 CPU: 9643.86, 0.00261393/step Wall: 9643.86, 0.00261393/step, 4.6027 hours remaining, 212.164062 MB of memory in use. ENERGY: 3661000 629.9103 1864.2557 1847.7705 116.7170 -213702.2362 18580.3699 0.0000 0.0000 34668.7793 -155994.4336 300.1303 -190663.2128 -155889.3661 299.4554 177.3836 205.1417 561715.8935 0.7133 0.6425 PRESSURE: 3662000 122.106 44.7713 114.449 44.7715 -87.2371 39.2072 114.45 39.2082 -84.2397 GPRESSURE: 3662000 104.858 23.5048 117.135 -5.17061 -10.7303 31.5337 112.016 45.2778 -28.2052 PRESSAVG: 3662000 3.80731 -1.33192 -16.8947 -1.33194 -19.9314 14.6305 -16.8946 14.6306 14.2801 GPRESSAVG: 3662000 4.11832 -1.44556 -16.8035 -0.831946 -19.9706 14.6395 -17.3106 14.5701 14.2891 TIMING: 3662000 CPU: 9646.45, 0.00258386/step Wall: 9646.45, 0.00258386/step, 4.54903 hours remaining, 212.367188 MB of memory in use. ENERGY: 3662000 657.3292 1913.3509 1843.7548 110.1680 -213140.5710 18393.6223 0.0000 0.0000 34561.6966 -155660.6492 299.2033 -190222.3458 -155564.4370 299.0156 -16.4570 21.9741 563673.7226 -0.6147 -0.5211 PRESSURE: 3663000 -124.769 -15.4625 -65.6286 -15.4615 -30.2565 220.237 -65.6282 220.237 21.7504 GPRESSURE: 3663000 -25.0829 2.1029 -123.19 -48.0215 -7.25262 171.74 -53.7751 266.341 -2.02903 PRESSAVG: 3663000 10.8723 -4.00351 -8.11988 -4.00353 18.1243 -1.11416 -8.11991 -1.11416 -26.5952 GPRESSAVG: 3663000 10.8271 -3.88366 -7.98189 -4.2073 18.039 -1.25668 -7.75572 -1.00434 -26.5128 TIMING: 3663000 CPU: 9649.03, 0.002585/step Wall: 9649.03, 0.002585/step, 4.55031 hours remaining, 212.367188 MB of memory in use. ENERGY: 3663000 665.0840 1886.9087 1860.0436 109.3703 -212789.5816 18215.8456 0.0000 0.0000 34660.7546 -155391.5749 300.0608 -190052.3295 -155294.3835 299.5634 -44.4251 -11.4548 563932.5759 0.8005 0.7844 PRESSURE: 3664000 -101.766 96.1098 14.0591 96.1097 -322.338 -58.0454 14.0581 -58.0458 -46.5157 GPRESSURE: 3664000 -47.9383 88.5892 52.925 92.3953 -324.786 -152.579 -61.9209 80.4883 -5.07533 PRESSAVG: 3664000 -6.69807 -37.0802 -7.37565 -37.0802 15.5306 13.7646 -7.37564 13.7646 -14.0161 GPRESSAVG: 3664000 -6.57494 -37.1532 -7.00401 -37.1122 15.2123 13.7745 -7.16053 13.799 -13.7989 TIMING: 3664000 CPU: 9651.62, 0.00258381/step Wall: 9651.62, 0.00258381/step, 4.54751 hours remaining, 212.367188 MB of memory in use. ENERGY: 3664000 660.3122 1871.2828 1862.8011 103.0793 -212667.3858 17880.4430 0.0000 0.0000 34730.9291 -155558.5383 300.6683 -190289.4674 -155462.5762 299.2844 -156.8732 -125.9331 562177.3776 -1.7279 -1.7205 LDB: ============= START OF LOAD BALANCING ============== 9655.76 LDB: ============== END OF LOAD BALANCING =============== 9655.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9655.76 LDB: ============= START OF LOAD BALANCING ============== 9656.02 LDB: Largest compute 5797 load 0.025637 is 21.3% of average load 0.120271 LDB: Average compute 0.001353 is 1.1% of average load 0.120271 LDB: TIME 9656.02 LOAD: AVG 0.120271 MAX 0.166918 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 9656.03 LOAD: AVG 0.120271 MAX 0.166919 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 9656.03 LOAD: AVG 0.120271 MAX 0.166919 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9656.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9656.03 PRESSURE: 3665000 -52.4685 21.2949 47.3131 21.2947 -9.83338 -7.82266 47.3137 -7.82254 88.6031 GPRESSURE: 3665000 26.8978 7.39772 -34.2106 -38.5566 11.2952 -53.8639 -3.73175 81.0908 101.817 PRESSAVG: 3665000 -0.829592 -17.7662 27.7315 -17.7662 -5.78864 -4.09891 27.7316 -4.09888 7.11748 GPRESSAVG: 3665000 -0.53514 -17.7569 27.5216 -17.418 -5.59553 -4.17045 27.6059 -3.6359 6.65428 TIMING: 3665000 CPU: 9654.22, 0.00260056/step Wall: 9654.22, 0.00260056/step, 4.57627 hours remaining, 210.554688 MB of memory in use. ENERGY: 3665000 653.2656 1879.4007 1853.5623 108.7756 -213189.3905 18402.4001 0.0000 0.0000 34499.6028 -155792.3835 298.6657 -190291.9863 -155695.9811 299.0521 8.7671 46.6700 561526.5226 0.1664 0.1745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3665000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3665000 WRITING COORDINATES TO RESTART FILE AT STEP 3665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3666000 80.07 -47.6729 -36.8862 -47.6723 -195.58 -13.7844 -36.8865 -13.7857 -119.681 GPRESSURE: 3666000 132.148 -54.9245 -48.2671 -52.5902 -176.227 -28.0006 -20.5702 -49.8455 -93.978 PRESSAVG: 3666000 5.88008 13.9219 -23.8955 13.9219 8.91562 -19.8842 -23.8955 -19.8842 -13.3344 GPRESSAVG: 3666000 6.0603 13.8683 -24.0597 13.6719 8.97336 -20.012 -23.7211 -20.0754 -13.1941 TIMING: 3666000 CPU: 9656.82, 0.00259886/step Wall: 9656.82, 0.00259886/step, 4.57256 hours remaining, 210.757812 MB of memory in use. ENERGY: 3666000 647.3457 1850.0599 1849.7808 100.1142 -212714.8717 18059.3230 0.0000 0.0000 34310.2764 -155897.9718 297.0267 -190208.2482 -155797.1684 298.6471 -78.3970 -46.0190 561934.6672 0.4871 0.6132 PRESSURE: 3667000 111.85 -73.5606 122.44 -73.5613 244.771 -155.915 122.44 -155.915 -307.384 GPRESSURE: 3667000 128.295 -98.1999 159.875 -86.2103 259.156 -182.653 107.265 -166.733 -258.337 PRESSAVG: 3667000 3.74834 20.3793 9.30929 20.3793 -31.107 -7.63428 9.30928 -7.63428 9.88944 GPRESSAVG: 3667000 3.49123 20.2141 9.68472 20.4109 -31.0302 -7.58569 9.54304 -8.36942 10.0684 TIMING: 3667000 CPU: 9659.39, 0.00257759/step Wall: 9659.39, 0.00257759/step, 4.53441 hours remaining, 210.757812 MB of memory in use. ENERGY: 3667000 622.8003 1884.7047 1840.3172 118.2175 -213206.1349 18230.9317 0.0000 0.0000 34466.1763 -156042.9872 298.3763 -190509.1635 -155952.3050 298.8112 16.4127 43.0379 561867.0582 -5.8231 -5.8235 PRESSURE: 3668000 191.327 143.684 -39.4347 143.685 195.335 114.005 -39.4349 114.005 120.59 GPRESSURE: 3668000 239.851 153.417 51.4661 143.292 236.135 113.851 -40.7391 126.316 131.721 PRESSAVG: 3668000 11.9988 -25.3675 26.1589 -25.3675 19.9362 -15.8792 26.1589 -15.8792 -14.2982 GPRESSAVG: 3668000 12.435 -25.1357 25.9769 -25.0964 19.698 -15.5949 26.3697 -15.3112 -14.1457 TIMING: 3668000 CPU: 9661.97, 0.00257931/step Wall: 9661.97, 0.00257931/step, 4.53672 hours remaining, 210.757812 MB of memory in use. ENERGY: 3668000 640.8900 1865.6276 1836.5059 106.1037 -213226.5104 18428.2507 0.0000 0.0000 34455.0287 -155894.1038 298.2798 -190349.1325 -155803.1530 297.9778 169.0842 202.5690 562129.3938 5.8789 5.9958 LDB: ============= START OF LOAD BALANCING ============== 9666.11 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9666.11 LDB: =============== DONE WITH MIGRATION ================ 9666.11 LDB: ============= START OF LOAD BALANCING ============== 9666.37 LDB: Largest compute 5797 load 0.025775 is 21.4% of average load 0.120408 LDB: Average compute 0.001352 is 1.1% of average load 0.120408 LDB: TIME 9666.37 LOAD: AVG 0.120408 MAX 0.165375 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.484 MB LDB: TIME 9666.37 LOAD: AVG 0.120408 MAX 0.165375 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: TIME 9666.37 LOAD: AVG 0.120408 MAX 0.165375 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: ============== END OF LOAD BALANCING =============== 9666.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9666.38 PRESSURE: 3669000 -42.7888 119.905 -121.133 119.905 -188.041 -90.7083 -121.132 -90.7087 142.132 GPRESSURE: 3669000 3.24949 105.6 -104.735 85.3155 -182.187 -103.238 -181.63 -108.282 189.493 PRESSAVG: 3669000 8.94427 -5.32512 15.5631 -5.32511 2.91418 7.72884 15.5631 7.72886 -15.3518 GPRESSAVG: 3669000 8.87764 -5.06293 16.0078 -5.41374 3.07328 7.4667 15.3272 6.99952 -15.238 TIMING: 3669000 CPU: 9664.56, 0.00258915/step Wall: 9664.56, 0.00258915/step, 4.55331 hours remaining, 212.480469 MB of memory in use. ENERGY: 3669000 643.6803 1879.3558 1831.5702 106.1772 -212592.7534 18000.9484 0.0000 0.0000 34281.0752 -155849.9463 296.7739 -190131.0215 -155753.0525 298.3297 -29.5662 3.5183 562695.1294 -1.1645 -1.0957 PRESSURE: 3670000 99.5261 -6.94698 -59.9707 -6.94775 266.338 54.4165 -59.9704 54.4171 287.881 GPRESSURE: 3670000 127.512 -97.7435 -72.0634 22.6517 271.587 6.70405 16.0444 -23.7661 354.081 PRESSAVG: 3670000 5.00298 -6.79671 34.259 -6.79668 -7.5918 15.0807 34.259 15.0808 13.6267 GPRESSAVG: 3670000 5.16762 -6.94336 34.1389 -6.76146 -7.36669 15.1945 34.4058 15.5614 13.5105 TIMING: 3670000 CPU: 9667.14, 0.00257539/step Wall: 9667.14, 0.00257539/step, 4.52839 hours remaining, 212.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670000 649.8433 1915.6549 1830.5341 123.9416 -213372.2920 18592.1746 0.0000 0.0000 34677.3157 -155582.8278 300.2042 -190260.1435 -155487.2911 299.1474 217.9151 251.0601 562283.5278 3.6793 3.7705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3670000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3670000 WRITING COORDINATES TO RESTART FILE AT STEP 3670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3671000 -39.5119 -37.1173 -67.3202 -37.1165 -154.633 -66.7106 -67.3195 -66.7098 -536.779 GPRESSURE: 3671000 7.66984 17.7795 -59.6986 -5.76696 -175.459 -20.8805 -54.6548 -100.379 -477.485 PRESSAVG: 3671000 -31.4369 -17.1783 17.8657 -17.1783 14.0065 -11.579 17.8657 -11.579 1.41607 GPRESSAVG: 3671000 -31.4195 -17.1755 17.6451 -17.4714 13.9874 -11.3487 17.9867 -11.2956 1.37461 TIMING: 3671000 CPU: 9669.81, 0.00267593/step Wall: 9669.81, 0.00267593/step, 4.70443 hours remaining, 212.550781 MB of memory in use. ENERGY: 3671000 623.2423 1871.0176 1815.0002 98.3706 -212913.0458 17955.6648 0.0000 0.0000 34773.3607 -155776.3897 301.0357 -190549.7504 -155677.0106 299.5492 -243.6411 -215.0914 562275.3987 -5.3381 -5.3525 PRESSURE: 3672000 -218.893 -21.7793 -79.1368 -21.7798 -114.546 -95.8158 -79.1368 -95.8153 -33.0774 GPRESSURE: 3672000 -139.556 -34.4524 -36.9531 23.3155 -51.8034 -16.0468 -123.729 -51.6173 -70.8513 PRESSAVG: 3672000 31.4653 2.94962 0.531036 2.9496 -34.3465 21.3251 0.531069 21.3252 5.86331 GPRESSAVG: 3672000 31.3693 2.66285 0.772631 3.32373 -34.153 20.93 0.156528 21.6141 5.85154 TIMING: 3672000 CPU: 9672.41, 0.00259289/step Wall: 9672.41, 0.00259289/step, 4.55773 hours remaining, 212.550781 MB of memory in use. ENERGY: 3672000 625.4553 1877.7813 1848.8882 121.8304 -212544.6281 17950.5856 0.0000 0.0000 34684.4901 -155435.5972 300.2663 -190120.0873 -155338.7981 300.0720 -122.1719 -87.4035 562147.6802 0.9940 1.0226 LDB: ============= START OF LOAD BALANCING ============== 9676.55 LDB: ============== END OF LOAD BALANCING =============== 9676.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9676.55 LDB: ============= START OF LOAD BALANCING ============== 9676.81 LDB: Largest compute 5797 load 0.025166 is 20.9% of average load 0.120365 LDB: Average compute 0.001353 is 1.1% of average load 0.120365 LDB: TIME 9676.81 LOAD: AVG 0.120365 MAX 0.165523 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 9676.81 LOAD: AVG 0.120365 MAX 0.165523 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 9676.81 LOAD: AVG 0.120365 MAX 0.165523 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9676.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9676.82 PRESSURE: 3673000 80.6863 111.117 202.493 111.118 282.964 -121.104 202.492 -121.104 -16.5535 GPRESSURE: 3673000 141.937 14.6597 145.157 131.368 265.498 -109.535 233.159 -161.19 46.8707 PRESSAVG: 3673000 3.75308 16.9959 17.1551 16.9959 15.7925 13.582 17.1551 13.582 -32.629 GPRESSAVG: 3673000 3.77964 16.9039 17.0006 16.5801 15.54 13.9081 17.1581 13.3237 -32.5381 TIMING: 3673000 CPU: 9675.01, 0.00260339/step Wall: 9675.01, 0.00260339/step, 4.57545 hours remaining, 211.328125 MB of memory in use. ENERGY: 3673000 618.2654 1897.9670 1834.8110 113.1789 -213239.9680 18478.2373 0.0000 0.0000 34490.3507 -155807.1577 298.5856 -190297.5084 -155708.4271 299.5366 115.6988 151.4354 562057.4789 -4.3611 -4.4062 PRESSURE: 3674000 23.3978 -55.3782 -16.5837 -55.3784 90.7862 98.6038 -16.5841 98.6038 127.932 GPRESSURE: 3674000 43.2822 -83.9614 -56.8143 17.0806 153.945 65.9438 57.2607 82.1507 153.154 PRESSAVG: 3674000 -17.3725 7.42728 4.35563 7.42732 10.6407 -0.661917 4.3556 -0.661881 -1.52621 GPRESSAVG: 3674000 -17.2893 7.82039 4.22546 7.6509 10.4881 -1.14521 4.30908 -0.8483 -1.51318 TIMING: 3674000 CPU: 9677.61, 0.00259786/step Wall: 9677.61, 0.00259786/step, 4.56501 hours remaining, 211.531250 MB of memory in use. ENERGY: 3674000 619.7068 1957.6701 1829.3852 122.6745 -212954.4370 18143.5872 0.0000 0.0000 34522.4297 -155758.9836 298.8633 -190281.4133 -155654.6559 299.2279 80.7052 116.7936 562707.3118 -2.7527 -2.7715 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3675000 WRITING COORDINATES TO RESTART FILE AT STEP 3675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3675000 78.3103 -157.393 181.298 -157.393 -93.5373 109.442 181.298 109.443 -139.099 GPRESSURE: 3675000 74.6365 -165.234 139.619 -120.255 -113.873 142.914 188.296 -21.0241 -9.94589 PRESSAVG: 3675000 37.4283 0.551618 13.3842 0.551606 21.1606 24.7012 13.3842 24.7012 -35.0203 GPRESSAVG: 3675000 37.5523 0.378848 13.1318 0.412398 21.1749 25.0559 13.7518 24.8767 -35.1372 TIMING: 3675000 CPU: 9680.22, 0.00261037/step Wall: 9680.22, 0.00261037/step, 4.58628 hours remaining, 211.656250 MB of memory in use. ENERGY: 3675000 639.1504 1907.1976 1827.1656 111.2942 -212759.5738 18116.0650 0.0000 0.0000 34112.6622 -156046.0388 295.3159 -190158.7010 -155946.5866 298.4103 -51.4419 -16.3941 561464.0393 7.8562 7.8633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3675000 PRESSURE: 3676000 12.129 -171.72 23.5831 -171.72 -34.6744 -107.824 23.5846 -107.826 -168.028 GPRESSURE: 3676000 77.1189 -148.204 -20.7298 -154.392 -43.4677 -50.9102 15.2231 -18.8619 -124.563 PRESSAVG: 3676000 7.04825 -13.5489 28.4875 -13.5489 10.2605 -1.24574 28.4874 -1.2457 -30.7933 GPRESSAVG: 3676000 6.65966 -13.3932 28.5715 -13.231 10.501 -1.42903 28.3738 -1.61836 -30.805 TIMING: 3676000 CPU: 9682.81, 0.00259007/step Wall: 9682.81, 0.00259007/step, 4.54988 hours remaining, 211.656250 MB of memory in use. ENERGY: 3676000 670.8073 1855.7726 1856.8776 107.5649 -213013.7571 18100.8843 0.0000 0.0000 34524.0961 -155897.7543 298.8778 -190421.8505 -155802.0842 298.4743 -63.5243 -30.3039 560676.3436 -4.4949 -4.5481 LDB: ============= START OF LOAD BALANCING ============== 9686.95 LDB: ============== END OF LOAD BALANCING =============== 9686.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9686.95 LDB: ============= START OF LOAD BALANCING ============== 9687.22 LDB: Largest compute 5797 load 0.025466 is 21.2% of average load 0.120315 LDB: Average compute 0.001358 is 1.1% of average load 0.120315 LDB: TIME 9687.22 LOAD: AVG 0.120315 MAX 0.166955 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 9687.22 LOAD: AVG 0.120315 MAX 0.166955 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 9687.22 LOAD: AVG 0.120315 MAX 0.166955 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9687.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9687.23 PRESSURE: 3677000 277.918 -57.3573 154.832 -57.3583 91.5912 161.613 154.833 161.614 -12.2327 GPRESSURE: 3677000 293.679 -15.8646 98.0138 -39.7686 154.766 95.4932 111.472 176.814 8.06102 PRESSAVG: 3677000 14.2499 -3.17663 -16.495 -3.1766 -31.5152 -22.7572 -16.495 -22.7573 18.4931 GPRESSAVG: 3677000 14.1769 -3.2426 -16.3929 -3.38559 -31.5373 -22.4176 -16.456 -22.3422 18.4784 TIMING: 3677000 CPU: 9685.41, 0.0026045/step Wall: 9685.41, 0.0026045/step, 4.57451 hours remaining, 210.246094 MB of memory in use. ENERGY: 3677000 628.5685 1867.6688 1848.3533 103.8686 -213071.1834 18372.8523 0.0000 0.0000 34642.3119 -155607.5600 299.9012 -190249.8720 -155511.6818 299.0917 119.0922 152.1687 562210.6900 0.4093 0.3727 PRESSURE: 3678000 -87.6196 5.81303 24.3025 5.81243 -350.729 3.56894 24.3017 3.56932 -155.683 GPRESSURE: 3678000 -41.5255 -20.0604 -0.982879 -26.513 -289.163 -21.924 59.3979 34.8479 -171.353 PRESSAVG: 3678000 16.3417 -5.50132 9.36271 -5.50127 -2.85642 19.9474 9.3627 19.9475 -7.32966 GPRESSAVG: 3678000 16.4735 -5.76196 9.2324 -5.44895 -3.06897 19.806 9.23047 19.814 -7.37661 TIMING: 3678000 CPU: 9688, 0.00258817/step Wall: 9688, 0.00258817/step, 4.54512 hours remaining, 210.246094 MB of memory in use. ENERGY: 3678000 646.6223 1943.5903 1884.5670 111.3455 -212935.2675 17893.1604 0.0000 0.0000 34747.1842 -155708.7979 300.8090 -190455.9821 -155610.8275 299.5363 -198.0105 -167.3471 561274.4858 2.0519 2.0093 PRESSURE: 3679000 -117.366 29.7587 50.6851 29.7583 -261.983 7.84283 50.6861 7.8421 -64.791 GPRESSURE: 3679000 -112.478 6.38628 91.0482 86.9592 -209.216 -68.7316 11.9825 33.9602 -9.04925 PRESSAVG: 3679000 -0.354965 -4.96899 -22.0693 -4.96898 -7.20128 4.81734 -22.0693 4.81733 8.16724 GPRESSAVG: 3679000 0.0391652 -4.97861 -22.1909 -4.85656 -7.18233 4.70626 -21.9388 4.68097 7.91335 TIMING: 3679000 CPU: 9690.6, 0.00259792/step Wall: 9690.6, 0.00259792/step, 4.56151 hours remaining, 210.246094 MB of memory in use. ENERGY: 3679000 662.9695 1848.9412 1859.2979 107.2072 -212774.1136 18043.8397 0.0000 0.0000 34467.1172 -155784.7408 298.3845 -190251.8580 -155687.0087 299.4932 -148.0465 -110.2476 562587.0886 0.2037 0.2567 PRESSURE: 3680000 -203.119 -2.53508 -93.215 -2.5349 -215.201 225.805 -93.2154 225.806 7.36784 GPRESSURE: 3680000 -161.137 -68.8247 -11.7637 -0.24681 -143.736 218.977 -83.1282 221.455 6.94195 PRESSAVG: 3680000 -28.09 -8.67346 -0.192097 -8.67347 12.4352 -15.3439 -0.192084 -15.3439 36.2503 GPRESSAVG: 3680000 -28.1068 -8.47616 -0.100255 -8.44236 12.492 -15.6587 -0.572656 -15.048 36.2716 TIMING: 3680000 CPU: 9693.2, 0.00259788/step Wall: 9693.2, 0.00259788/step, 4.56073 hours remaining, 210.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680000 617.9860 1946.5957 1849.3841 106.2466 -212706.6693 17903.8423 0.0000 0.0000 34719.6139 -155563.0007 300.5704 -190282.6146 -155467.9925 299.2134 -136.9841 -99.3101 562900.0616 6.8652 6.8856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3680000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3680000 WRITING COORDINATES TO RESTART FILE AT STEP 3680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9697.36 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9697.36 LDB: =============== DONE WITH MIGRATION ================ 9697.36 LDB: ============= START OF LOAD BALANCING ============== 9697.62 LDB: Largest compute 5796 load 0.024477 is 20.4% of average load 0.120195 LDB: Average compute 0.001354 is 1.1% of average load 0.120195 LDB: TIME 9697.62 LOAD: AVG 0.120195 MAX 0.166023 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 9697.62 LOAD: AVG 0.120195 MAX 0.166023 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 9697.62 LOAD: AVG 0.120195 MAX 0.166023 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9697.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9697.63 PRESSURE: 3681000 -94.6859 53.7134 -52.6036 53.7136 139.203 -79.635 -52.6031 -79.6352 243.564 GPRESSURE: 3681000 -63.6505 76.1963 -22.6116 54.2584 242.908 -138.076 -50.8595 14.3054 215.323 PRESSAVG: 3681000 3.86595 -26.7551 -4.16987 -26.7551 11 -6.49223 -4.16987 -6.49224 -15.5157 GPRESSAVG: 3681000 3.62012 -26.5288 -4.34047 -27.0874 11.1111 -6.41772 -4.09046 -6.71727 -15.5872 TIMING: 3681000 CPU: 9695.83, 0.00263023/step Wall: 9695.83, 0.00263023/step, 4.61678 hours remaining, 211.015625 MB of memory in use. ENERGY: 3681000 648.5105 1943.0493 1829.0865 100.5226 -213266.1757 18238.8895 0.0000 0.0000 34648.9523 -155857.1649 299.9586 -190506.1172 -155765.9251 299.0359 96.0271 131.5266 561439.7500 -0.2166 -0.2853 PRESSURE: 3682000 -81.1139 103.683 87.736 103.683 69.5737 29.9307 87.7357 29.9311 -14.6131 GPRESSURE: 3682000 -40.014 83.9112 192.611 62.482 74.1516 -13.7969 7.57791 25.3876 44.3895 PRESSAVG: 3682000 6.57048 -14.8908 26.4179 -14.8908 -0.8746 -26.2238 26.4179 -26.2238 -6.43012 GPRESSAVG: 3682000 6.2353 -14.5328 26.7303 -14.4508 -0.763222 -25.8269 26.4143 -26.7457 -6.26988 TIMING: 3682000 CPU: 9698.42, 0.00259766/step Wall: 9698.42, 0.00259766/step, 4.5589 hours remaining, 211.015625 MB of memory in use. ENERGY: 3682000 676.0402 1825.7583 1865.3050 119.1166 -213037.6198 18177.0202 0.0000 0.0000 34327.5387 -156046.8407 297.1761 -190374.3793 -155957.7327 298.8660 -8.7178 26.1757 563172.7307 -0.2447 -0.2659 PRESSURE: 3683000 75.7887 91.6906 -24.593 91.6909 28.0037 107.99 -24.5928 107.991 -56.255 GPRESSURE: 3683000 106.827 128.944 -30.8236 33.8107 37.6995 96.364 113.138 50.5775 -8.39811 PRESSAVG: 3683000 9.47512 -24.8646 13.8292 -24.8646 26.8525 1.92391 13.8292 1.92394 -18.1164 GPRESSAVG: 3683000 9.50845 -25.0266 13.1752 -24.9609 26.9466 1.70551 14.0823 2.40784 -18.3093 TIMING: 3683000 CPU: 9701.02, 0.00259649/step Wall: 9701.02, 0.00259649/step, 4.55612 hours remaining, 211.015625 MB of memory in use. ENERGY: 3683000 665.2607 1927.5069 1833.1015 96.4260 -213246.9326 18406.9661 0.0000 0.0000 34626.5670 -155691.1044 299.7649 -190317.6714 -155603.0286 298.6892 15.8458 45.3761 561845.6320 6.0704 6.0486 PRESSURE: 3684000 248.482 30.9475 -132.91 30.948 134.649 39.0272 -132.91 39.0271 109.377 GPRESSURE: 3684000 261.884 -91.7238 -37.5955 55.9254 172.339 11.746 -56.7749 99.0783 156.267 PRESSAVG: 3684000 -4.01949 3.18403 12.3966 3.18405 -3.28996 -1.90216 12.3966 -1.90219 5.16734 GPRESSAVG: 3684000 -3.76646 3.05284 12.8615 2.93886 -3.59807 -1.68065 12.0675 -1.7238 5.31281 TIMING: 3684000 CPU: 9703.62, 0.00259664/step Wall: 9703.62, 0.00259664/step, 4.55566 hours remaining, 211.015625 MB of memory in use. ENERGY: 3684000 620.9031 1938.7836 1824.6163 107.3801 -213274.4964 18389.7868 0.0000 0.0000 34465.9929 -155927.0337 298.3747 -190393.0265 -155834.7860 298.2877 164.1695 196.8300 559643.3565 -0.7140 -0.6839 LDB: ============= START OF LOAD BALANCING ============== 9707.76 LDB: ============== END OF LOAD BALANCING =============== 9707.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9707.76 LDB: ============= START OF LOAD BALANCING ============== 9708.02 LDB: Largest compute 5797 load 0.024875 is 20.7% of average load 0.120257 LDB: Average compute 0.001360 is 1.1% of average load 0.120257 LDB: TIME 9708.02 LOAD: AVG 0.120257 MAX 0.166023 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 9708.02 LOAD: AVG 0.120257 MAX 0.166023 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 9708.02 LOAD: AVG 0.120257 MAX 0.166023 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9708.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9708.03 PRESSURE: 3685000 -84.2795 -34.9604 109.482 -34.9604 201.778 132.269 109.482 132.268 272.398 GPRESSURE: 3685000 -65.5106 -13.3451 249.786 -24.8135 203.357 65.5919 59.5033 203.55 345.018 PRESSAVG: 3685000 0.483109 1.7781 37.6446 1.77809 7.36594 30.3633 37.6446 30.3634 -1.28892 GPRESSAVG: 3685000 0.280423 1.58611 37.3341 2.12916 7.45529 29.9988 38.1742 30.4234 -1.32845 TIMING: 3685000 CPU: 9706.22, 0.00260226/step Wall: 9706.22, 0.00260226/step, 4.5648 hours remaining, 212.097656 MB of memory in use. ENERGY: 3685000 620.3486 1890.3641 1843.5977 110.3616 -213021.9035 18270.6019 0.0000 0.0000 34654.5926 -155632.0371 300.0075 -190286.6297 -155532.0213 299.1461 129.9655 160.9548 560904.6986 2.1867 2.1358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3685000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3685000 WRITING COORDINATES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3686000 42.5046 -43.8409 76.1334 -43.8419 -73.6438 -124.447 76.1342 -124.448 -139.607 GPRESSURE: 3686000 79.4147 -22.5524 7.96653 -17.0149 -52.028 -23.4817 51.4641 -79.9096 -112.748 PRESSAVG: 3686000 18.4072 -9.65457 -5.74162 -9.65455 -35.0867 2.08872 -5.74161 2.08875 15.7605 GPRESSAVG: 3686000 18.2704 -9.73728 -6.06304 -9.96229 -34.934 2.2691 -5.55379 2.17635 16.0056 TIMING: 3686000 CPU: 9708.88, 0.00266284/step Wall: 9708.88, 0.00266284/step, 4.67033 hours remaining, 212.222656 MB of memory in use. ENERGY: 3686000 646.6484 1878.5685 1814.0448 111.4276 -212859.6540 18090.8978 0.0000 0.0000 34451.5108 -155866.5560 298.2494 -190318.0669 -155778.2849 299.5441 -56.9153 -28.4539 562887.3343 -0.3064 -0.2194 PRESSURE: 3687000 -286.538 287.294 -45.4594 287.294 -96.6123 129.648 -45.4595 129.649 8.69612 GPRESSURE: 3687000 -265.657 340.113 -82.6562 273.984 -51.0786 204.681 -56.1736 61.5933 40.0202 PRESSAVG: 3687000 -32.3785 -1.51697 -13.321 -1.51695 -14.982 -30.2297 -13.321 -30.2298 44.6396 GPRESSAVG: 3687000 -32.4797 -1.20988 -13.1232 -1.66669 -14.9985 -30.3278 -13.6055 -30.271 44.7699 TIMING: 3687000 CPU: 9711.47, 0.00259089/step Wall: 9711.47, 0.00259089/step, 4.54342 hours remaining, 212.222656 MB of memory in use. ENERGY: 3687000 668.7707 1899.2039 1875.0776 113.7751 -212586.4019 18011.1791 0.0000 0.0000 34493.5731 -155524.8223 298.6135 -190018.3955 -155434.3983 299.6122 -124.8179 -92.2384 563058.4231 -0.9070 -0.9028 PRESSURE: 3688000 -35.4371 -216.595 -199.806 -216.595 -320.942 -71.4119 -199.806 -71.4117 84.9742 GPRESSURE: 3688000 -14.4295 -218.665 -62.5993 -191.839 -265.549 -68.1535 -111.314 -43.3649 103.836 PRESSAVG: 3688000 -24.9939 9.65561 -48.8187 9.6556 -8.40785 -7.23616 -48.8188 -7.23613 37.9541 GPRESSAVG: 3688000 -24.8089 9.83154 -48.0395 9.77626 -8.6867 -7.07396 -49.2505 -7.30863 37.9438 TIMING: 3688000 CPU: 9714.05, 0.00257906/step Wall: 9714.05, 0.00257906/step, 4.52195 hours remaining, 212.222656 MB of memory in use. ENERGY: 3688000 709.8336 1860.6231 1823.8241 107.7076 -212745.8285 17991.5572 0.0000 0.0000 34361.5388 -155890.7442 297.4705 -190252.2829 -155797.9563 299.2706 -90.4684 -58.7142 560873.7838 1.5174 1.4827 LDB: ============= START OF LOAD BALANCING ============== 9718.19 LDB: ============== END OF LOAD BALANCING =============== 9718.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9718.19 LDB: ============= START OF LOAD BALANCING ============== 9718.45 LDB: Largest compute 5797 load 0.025315 is 21.0% of average load 0.120298 LDB: Average compute 0.001364 is 1.1% of average load 0.120298 LDB: TIME 9718.46 LOAD: AVG 0.120298 MAX 0.16353 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.129 MB LDB: TIME 9718.46 LOAD: AVG 0.120298 MAX 0.16353 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.129 MB LDB: TIME 9718.46 LOAD: AVG 0.120298 MAX 0.16353 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9718.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9718.46 PRESSURE: 3689000 -48.7302 -70.9997 18.3394 -71.0012 -74.7717 -36.3082 18.3404 -36.3097 42.6016 GPRESSURE: 3689000 -32.59 -78.0666 -4.8256 -90.8713 -18.8754 54.5826 51.6453 -75.2174 66.0614 PRESSAVG: 3689000 1.08801 0.0824802 11.094 0.0824653 -4.48358 -12.8523 11.094 -12.8523 18.2831 GPRESSAVG: 3689000 1.4027 -0.319017 10.2671 0.447628 -4.52054 -12.8582 11.4103 -13.1175 18.0219 TIMING: 3689000 CPU: 9716.65, 0.00259665/step Wall: 9716.65, 0.00259665/step, 4.55207 hours remaining, 209.394531 MB of memory in use. ENERGY: 3689000 638.5660 1888.5452 1861.7629 115.9042 -213505.9556 18230.0434 0.0000 0.0000 34542.7080 -156228.4260 299.0389 -190771.1340 -156127.6375 298.3177 -26.9668 4.8653 562319.1421 4.9625 4.9680 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3690000 WRITING COORDINATES TO RESTART FILE AT STEP 3690000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3690000 -122.824 129.093 -21.9125 129.092 -99.5165 -40.8844 -21.9125 -40.8838 -21.2893 GPRESSURE: 3690000 -75.1653 47.6579 -27.8972 143.62 -80.2357 -40.2682 15.912 -24.7914 4.7241 PRESSAVG: 3690000 -8.14112 24.2668 14.831 24.2668 22.6884 -16.8546 14.831 -16.8545 -5.22177 GPRESSAVG: 3690000 -8.21027 24.2212 14.772 23.9836 22.6364 -16.9392 14.823 -16.4407 -4.89808 TIMING: 3690000 CPU: 9719.24, 0.00259119/step Wall: 9719.24, 0.00259119/step, 4.54179 hours remaining, 209.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690000 620.2099 1848.2496 1857.2210 95.2146 -212983.0039 18034.7517 0.0000 0.0000 34515.4174 -156011.9396 298.8026 -190527.3570 -155917.6383 297.5970 -81.2099 -50.2256 561738.2438 3.1085 3.1760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3690000 WRITING VELOCITIES TO RESTART FILE AT STEP 3690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3691000 102.913 -49.2415 42.148 -49.2415 120.024 -67.9994 42.1473 -68.0002 16.4677 GPRESSURE: 3691000 187.474 -17.7667 1.5076 -79.395 137.725 -72.9692 109.329 -74.5611 10.1462 PRESSAVG: 3691000 59.0791 2.37144 1.54938 2.37145 -20.2669 4.07295 1.54942 4.0729 -40.0917 GPRESSAVG: 3691000 58.9136 2.94936 1.9048 1.90082 -20.1409 3.84437 1.54579 3.99437 -40.0852 TIMING: 3691000 CPU: 9721.84, 0.00259744/step Wall: 9721.84, 0.00259744/step, 4.55202 hours remaining, 209.593750 MB of memory in use. ENERGY: 3691000 613.9295 1916.0238 1855.2961 118.7720 -213180.1278 18295.2925 0.0000 0.0000 34432.8074 -155948.0065 298.0875 -190380.8139 -155852.5246 297.7631 79.8016 111.7818 561146.5028 -0.4265 -0.4375 PRESSURE: 3692000 -152.141 -35.7587 62.8288 -35.7592 86.4524 -51.4791 62.828 -51.4801 -254.058 GPRESSURE: 3692000 -72.5556 -36.9763 -74.5539 30.2816 94.2591 -93.3228 -23.858 -44.7775 -256.488 PRESSAVG: 3692000 38.5837 -26.5058 -24.3877 -26.5058 17.9583 7.4061 -24.3877 7.40606 -49.2282 GPRESSAVG: 3692000 38.8234 -26.7705 -24.8434 -26.2919 17.7394 7.60387 -23.9804 7.21011 -49.222 TIMING: 3692000 CPU: 9724.43, 0.00259209/step Wall: 9724.43, 0.00259209/step, 4.54192 hours remaining, 209.593750 MB of memory in use. ENERGY: 3692000 691.0922 1862.4005 1870.8991 91.1009 -212479.6726 17882.5434 0.0000 0.0000 34489.3607 -155592.2758 298.5770 -190081.6365 -155500.9616 299.3730 -106.5821 -78.2614 562021.3502 2.4379 2.4469 LDB: ============= START OF LOAD BALANCING ============== 9728.57 LDB: ============== END OF LOAD BALANCING =============== 9728.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9728.57 LDB: ============= START OF LOAD BALANCING ============== 9728.83 LDB: Largest compute 5797 load 0.024568 is 20.4% of average load 0.120316 LDB: Average compute 0.001356 is 1.1% of average load 0.120316 LDB: TIME 9728.84 LOAD: AVG 0.120316 MAX 0.16581 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 9728.84 LOAD: AVG 0.120316 MAX 0.16581 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 9728.84 LOAD: AVG 0.120316 MAX 0.16581 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: ============== END OF LOAD BALANCING =============== 9728.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9728.84 PRESSURE: 3693000 -1.19843 -201.529 99.8053 -201.529 111.32 7.50396 99.806 7.50466 169.376 GPRESSURE: 3693000 61.0941 -182.916 143.327 -141.955 161.039 71.899 27.3616 11.4304 162.198 PRESSAVG: 3693000 24.7111 1.65091 -10.3285 1.6509 -18.21 -30.4921 -10.3285 -30.4921 8.78906 GPRESSAVG: 3693000 24.6899 1.61841 -9.6617 1.71754 -18.3084 -30.7683 -10.8441 -30.0713 8.79914 TIMING: 3693000 CPU: 9727.03, 0.00260441/step Wall: 9727.03, 0.00260441/step, 4.56278 hours remaining, 211.386719 MB of memory in use. ENERGY: 3693000 642.0404 1870.1783 1857.1477 112.1505 -213222.9603 18330.2498 0.0000 0.0000 34532.4628 -155878.7308 298.9502 -190411.1937 -155782.6599 299.2804 93.1660 128.1105 560279.7512 5.0967 5.0602 PRESSURE: 3694000 24.2884 -47.1695 24.1735 -47.1698 -352.027 76.5894 24.1725 76.5889 261.04 GPRESSURE: 3694000 58.3989 -42.8254 -5.77552 -5.87325 -332.165 198.592 23.7761 32.5007 303.783 PRESSAVG: 3694000 6.90627 -4.91736 24.0516 -4.91735 -7.27391 33.9236 24.0516 33.9236 25.1125 GPRESSAVG: 3694000 7.00781 -4.76757 23.3344 -4.96083 -7.0082 34.1697 24.2597 33.6766 25.0422 TIMING: 3694000 CPU: 9729.61, 0.00257792/step Wall: 9729.61, 0.00257792/step, 4.51566 hours remaining, 211.386719 MB of memory in use. ENERGY: 3694000 621.5894 1872.3918 1841.6968 93.4728 -212974.1488 18142.7628 0.0000 0.0000 34465.7020 -155936.5331 298.3722 -190402.2351 -155840.5204 298.3677 -22.2328 10.0054 562119.4701 8.2483 8.3473 PRESSURE: 3695000 -70.4675 -11.3824 136.696 -11.3828 88.1796 -57.8846 136.697 -57.8839 -22.5911 GPRESSURE: 3695000 -70.4039 -44.1578 197.222 -0.17812 106.377 -15.5704 116.196 -70.2863 62.4693 PRESSAVG: 3695000 26.7861 10.314 -32.1285 10.314 -15.7271 -1.4495 -32.1285 -1.4495 -2.9637 GPRESSAVG: 3695000 26.5969 10.5079 -32.0987 10.2934 -15.6655 -1.16793 -32.0231 -1.76492 -2.73117 TIMING: 3695000 CPU: 9732.19, 0.00257893/step Wall: 9732.19, 0.00257893/step, 4.51671 hours remaining, 211.386719 MB of memory in use. ENERGY: 3695000 640.4739 1890.3382 1863.4422 104.0266 -213306.4347 18353.2544 0.0000 0.0000 34487.3704 -155967.5290 298.5598 -190454.8994 -155872.5573 298.4978 -1.6263 32.8142 562807.9927 2.6984 2.7334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3695000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3695000 WRITING COORDINATES TO RESTART FILE AT STEP 3695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3696000 -248.55 88.4239 52.7096 88.4241 -417.739 -155.572 52.7092 -155.573 -216.401 GPRESSURE: 3696000 -200.231 144.705 18.096 13.0814 -421.134 -75.5465 47.7686 -235.447 -165.543 PRESSAVG: 3696000 15.7006 -3.43682 1.24406 -3.43683 -39.3188 -11.7162 1.24408 -11.7162 18.4916 GPRESSAVG: 3696000 15.8963 -3.37522 1.66835 -3.44698 -39.245 -11.5743 1.21312 -11.3821 18.4039 TIMING: 3696000 CPU: 9734.79, 0.00259487/step Wall: 9734.79, 0.00259487/step, 4.5439 hours remaining, 211.386719 MB of memory in use. ENERGY: 3696000 610.6357 1814.7373 1852.7009 95.7722 -212560.0861 17856.0306 0.0000 0.0000 34394.2401 -155935.9694 297.7536 -190330.2095 -155839.0322 298.1971 -294.2298 -262.3028 562433.8096 -1.7089 -1.6483 LDB: ============= START OF LOAD BALANCING ============== 9738.92 LDB: ============== END OF LOAD BALANCING =============== 9738.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9738.92 LDB: ============= START OF LOAD BALANCING ============== 9739.18 LDB: Largest compute 5797 load 0.025250 is 21.0% of average load 0.120299 LDB: Average compute 0.001353 is 1.1% of average load 0.120299 LDB: TIME 9739.19 LOAD: AVG 0.120299 MAX 0.165121 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 9739.19 LOAD: AVG 0.120299 MAX 0.165121 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: TIME 9739.19 LOAD: AVG 0.120299 MAX 0.165121 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9739.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9739.2 PRESSURE: 3697000 6.71042 168.669 45.9211 168.67 -190.49 -69.6628 45.9222 -69.6633 -20.2203 GPRESSURE: 3697000 45.4702 181.155 40.1976 222.29 -148.425 -50.9198 96.7911 -38.8866 -1.38224 PRESSAVG: 3697000 -11.7503 -3.99351 19.2135 -3.99348 3.29385 -5.83409 19.2135 -5.83407 -2.00783 GPRESSAVG: 3697000 -11.8796 -4.10568 19.243 -3.8838 3.43701 -6.34365 19.1137 -5.46449 -2.01442 TIMING: 3697000 CPU: 9737.39, 0.00259947/step Wall: 9737.39, 0.00259947/step, 4.55123 hours remaining, 212.796875 MB of memory in use. ENERGY: 3697000 636.8766 1881.1319 1865.5752 110.7171 -212866.3574 18036.5721 0.0000 0.0000 34626.0676 -155709.4169 299.7605 -190335.4845 -155615.5270 298.5977 -68.0001 -34.7790 561686.4716 -3.4881 -3.4857 PRESSURE: 3698000 -148.788 -38.018 -122.721 -38.0186 79.1539 -94.8535 -122.721 -94.8528 -210.292 GPRESSURE: 3698000 -90.6166 -13.4624 -103.842 -12.8474 96.2377 -59.7285 -112.549 -82.9202 -187.34 PRESSAVG: 3698000 29.7261 -9.46658 25.0225 -9.46655 9.46641 -13.7356 25.0225 -13.7356 -35.9257 GPRESSAVG: 3698000 29.9568 -10.0016 25.0119 -9.46823 9.21006 -13.5186 24.8103 -13.8836 -35.9592 TIMING: 3698000 CPU: 9739.97, 0.00258419/step Wall: 9739.97, 0.00258419/step, 4.52377 hours remaining, 213.000000 MB of memory in use. ENERGY: 3698000 621.9882 1940.5349 1853.3226 102.9885 -212412.7192 18052.5400 0.0000 0.0000 34446.2187 -155395.1261 298.2036 -189841.3448 -155300.2705 299.7597 -93.3085 -60.5730 562938.5733 1.0890 1.0692 PRESSURE: 3699000 -266.306 -119.791 -119.341 -119.792 -227.668 -15.0392 -119.34 -15.0385 272.897 GPRESSURE: 3699000 -187.309 -68.0417 -112.762 -75.5306 -272.029 29.5728 -84.2041 -50.4166 327.496 PRESSAVG: 3699000 5.59294 -29.8905 -18.1738 -29.8904 14.1226 -28.4574 -18.1738 -28.4575 -0.811047 GPRESSAVG: 3699000 5.3453 -29.5658 -18.5903 -30.0731 14.3453 -28.1446 -17.6061 -28.4054 -1.0016 TIMING: 3699000 CPU: 9742.56, 0.00259025/step Wall: 9742.56, 0.00259025/step, 4.53366 hours remaining, 213.000000 MB of memory in use. ENERGY: 3699000 614.3570 1855.1708 1836.5206 108.4428 -212787.6463 18165.7864 0.0000 0.0000 34713.5177 -155493.8511 300.5176 -190207.3688 -155395.7256 299.9252 -73.6921 -43.9473 562852.9263 6.3015 6.2297 PRESSURE: 3700000 -90.2494 -109.326 50.491 -109.327 -7.19229 100.037 50.4903 100.038 -43.5357 GPRESSURE: 3700000 -86.1745 -126.608 64.4236 -92.8334 47.569 -3.96861 63.7016 119.113 0.482522 PRESSAVG: 3700000 -7.66895 28.1411 -2.52917 28.1411 4.93272 -11.1774 -2.52917 -11.1773 17.5575 GPRESSAVG: 3700000 -7.73846 27.9372 -2.36471 28.1862 4.61332 -11.8524 -2.71659 -11.4462 17.731 TIMING: 3700000 CPU: 9745.15, 0.00258892/step Wall: 9745.15, 0.00258892/step, 4.53062 hours remaining, 213.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700000 654.1225 1848.7185 1813.3030 102.1420 -212522.3411 18099.9653 0.0000 0.0000 34528.9149 -155475.1749 298.9195 -190004.0897 -155379.1311 300.4273 -46.9925 -12.7077 562080.0289 4.9404 4.8686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3700000 WRITING COORDINATES TO RESTART FILE AT STEP 3700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9750.18 LDB: ============== END OF LOAD BALANCING =============== 9750.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9750.18 LDB: ============= START OF LOAD BALANCING ============== 9750.44 LDB: Largest compute 5797 load 0.024112 is 20.0% of average load 0.120339 LDB: Average compute 0.001357 is 1.1% of average load 0.120339 LDB: TIME 9750.45 LOAD: AVG 0.120339 MAX 0.166755 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.477 MB LDB: TIME 9750.45 LOAD: AVG 0.120339 MAX 0.166755 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: TIME 9750.45 LOAD: AVG 0.120339 MAX 0.166755 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: ============== END OF LOAD BALANCING =============== 9750.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9750.45 PRESSURE: 3701000 -159.616 96.9302 86.2099 96.9305 -54.0495 -110.146 86.2093 -110.145 -62.0308 GPRESSURE: 3701000 -93.2405 100.391 39.7134 74.8965 -77.7074 -116.928 144.162 -153.913 -6.62985 PRESSAVG: 3701000 7.68509 20.0017 -13.2711 20.0017 -0.61056 -9.02514 -13.2711 -9.02516 -5.11263 GPRESSAVG: 3701000 7.66635 19.9804 -12.9051 20.0656 -0.632545 -8.61707 -13.7472 -9.29342 -5.34608 TIMING: 3701000 CPU: 9748.65, 0.003496/step Wall: 9748.65, 0.003496/step, 6.11703 hours remaining, 210.871094 MB of memory in use. ENERGY: 3701000 609.8055 1931.4568 1830.5392 109.5882 -212354.5210 17940.9130 0.0000 0.0000 34440.1827 -155492.0356 298.1513 -189932.2183 -155395.3461 299.7625 -91.8988 -59.1926 564086.2550 0.6540 0.5626 PRESSURE: 3702000 -35.0839 -75.6063 -19.04 -75.6065 5.07559 -4.48819 -19.0391 -4.48914 -1.5875 GPRESSURE: 3702000 -36.0171 -92.3458 13.6423 -109.701 71.0081 59.6052 -148.096 -91.1132 26.8519 PRESSAVG: 3702000 -11.5382 -1.8393 -18.3848 -1.83929 58.7968 18.9017 -18.3847 18.9018 -32.7049 GPRESSAVG: 3702000 -11.5519 -1.71282 -18.6446 -2.04091 58.9236 19.192 -17.9297 18.9782 -32.8045 TIMING: 3702000 CPU: 9751.23, 0.00258594/step Wall: 9751.23, 0.00258594/step, 4.52395 hours remaining, 211.074219 MB of memory in use. ENERGY: 3702000 643.1171 1901.9232 1818.7088 111.5889 -212520.6592 18119.0149 0.0000 0.0000 34459.5885 -155466.7178 298.3193 -189926.3063 -155374.4047 299.9625 -10.5319 20.6143 563023.4099 4.8512 4.8557 PRESSURE: 3703000 57.7035 -67.7722 -59.2877 -67.7717 -36.4468 -4.5861 -59.2876 -4.58808 26.9421 GPRESSURE: 3703000 161.272 -45.5781 -69.9113 21.5768 -5.09496 -33.9814 -40.7897 -45.0756 -0.471577 PRESSAVG: 3703000 -15.7957 -7.20306 3.22468 -7.20313 11.9335 -5.08319 3.2247 -5.08321 3.33162 GPRESSAVG: 3703000 -15.7332 -7.2484 3.03806 -6.98696 11.3564 -5.4483 2.62211 -4.89004 3.441 TIMING: 3703000 CPU: 9753.82, 0.00258437/step Wall: 9753.82, 0.00258437/step, 4.52049 hours remaining, 211.074219 MB of memory in use. ENERGY: 3703000 628.0240 1939.2326 1837.3938 105.4743 -212698.6145 18167.2159 0.0000 0.0000 34634.2078 -155387.0661 299.8310 -190021.2738 -155292.3655 300.0902 16.0663 51.9017 562863.4420 -0.1769 -0.3119 PRESSURE: 3704000 92.8881 -152.864 -74.7969 -152.863 33.1357 -224.372 -74.7978 -224.373 28.5832 GPRESSURE: 3704000 138.469 -83.1114 -25.7105 -163.084 56.6382 -229.332 -96.1278 -246.759 56.4786 PRESSAVG: 3704000 28.7268 -13.0599 26.7536 -13.0599 1.09033 -29.8143 26.7537 -29.8142 -25.1151 GPRESSAVG: 3704000 28.6604 -12.5843 27.0561 -13.52 1.47056 -29.713 26.9739 -29.9279 -25.2174 TIMING: 3704000 CPU: 9756.41, 0.00258984/step Wall: 9756.41, 0.00258984/step, 4.52933 hours remaining, 211.074219 MB of memory in use. ENERGY: 3704000 606.6892 1917.1939 1850.4509 103.5459 -212904.8248 18345.6260 0.0000 0.0000 34669.6872 -155411.6317 300.1381 -190081.3189 -155319.0016 300.2289 51.5357 83.8618 563888.4459 1.5673 1.6379 LDB: ============= START OF LOAD BALANCING ============== 9760.54 LDB: ============== END OF LOAD BALANCING =============== 9760.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9760.54 LDB: ============= START OF LOAD BALANCING ============== 9760.8 LDB: Largest compute 5797 load 0.024347 is 20.2% of average load 0.120355 LDB: Average compute 0.001354 is 1.1% of average load 0.120355 LDB: TIME 9760.81 LOAD: AVG 0.120355 MAX 0.1647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.867 MB LDB: TIME 9760.81 LOAD: AVG 0.120355 MAX 0.1647 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.09 MB LDB: TIME 9760.81 LOAD: AVG 0.120355 MAX 0.1647 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9760.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9760.81 PRESSURE: 3705000 -135.987 28.5785 65.3072 28.5781 -111.94 -20.7069 65.3071 -20.7069 -143.779 GPRESSURE: 3705000 -118.421 34.4235 15.0904 -49.3449 -36.7775 -7.7572 69.4841 116.44 -137.448 PRESSAVG: 3705000 11.4342 3.21471 7.68544 3.21476 -2.09633 -36.541 7.68543 -36.541 -8.12652 GPRESSAVG: 3705000 11.2546 2.66293 7.49935 3.74863 -1.99989 -36.7599 7.48719 -35.8755 -8.09087 TIMING: 3705000 CPU: 9759, 0.00259738/step Wall: 9759, 0.00259738/step, 4.54181 hours remaining, 212.289062 MB of memory in use. ENERGY: 3705000 690.7600 1951.8328 1851.4021 105.3597 -212738.2685 18125.3123 0.0000 0.0000 34610.9063 -155402.6954 299.6293 -190013.6017 -155308.9920 299.9071 -130.5686 -97.5487 562954.4025 0.4038 0.3880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3705000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3705000 WRITING COORDINATES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3706000 -158.732 26.9487 -121.518 26.9487 -236.761 -175.456 -121.519 -175.455 -31.6712 GPRESSURE: 3706000 -149.909 -18.4866 -98.9917 -108.539 -202.321 -134.979 -174.462 -208.551 16.1726 PRESSAVG: 3706000 11.6834 10.3066 -2.14066 10.3066 5.49177 -25.3973 -2.14069 -25.3973 -17.1473 GPRESSAVG: 3706000 11.7043 10.6387 -2.34026 9.80639 5.37408 -25.3915 -2.59096 -25.3865 -17.3266 TIMING: 3706000 CPU: 9761.66, 0.00265695/step Wall: 9761.66, 0.00265695/step, 4.64523 hours remaining, 212.546875 MB of memory in use. ENERGY: 3706000 649.6312 1959.2395 1829.2648 115.1082 -212694.1045 17963.6488 0.0000 0.0000 34443.1127 -155734.0995 298.1767 -190177.2121 -155644.6133 299.7352 -142.3880 -112.0189 562446.9934 0.0093 -0.0828 PRESSURE: 3707000 374.954 85.0911 -61.0038 85.0907 24.1989 -12.1896 -61.0043 -12.1904 148.551 GPRESSURE: 3707000 417.061 118.497 -96.135 -3.35167 33.964 -51.5903 13.4486 -8.94531 191.055 PRESSAVG: 3707000 -9.53401 -8.34451 -0.72885 -8.34457 -15.5913 8.81379 -0.728843 8.81385 27.5736 GPRESSAVG: 3707000 -9.76397 -8.74262 -0.798738 -7.99602 -15.5541 8.81493 -0.323895 8.82551 27.7206 TIMING: 3707000 CPU: 9764.25, 0.00259218/step Wall: 9764.25, 0.00259218/step, 4.53127 hours remaining, 212.546875 MB of memory in use. ENERGY: 3707000 628.5864 1832.9197 1837.4362 109.8464 -213032.3523 18394.5248 0.0000 0.0000 34698.1996 -155530.8391 300.3850 -190229.0387 -155429.4950 299.3319 182.5679 214.0268 561453.7446 0.8161 0.8008 PRESSURE: 3708000 132.546 -62.7725 -46.588 -62.7712 -3.9922 -147.698 -46.5882 -147.697 64.9531 GPRESSURE: 3708000 150.101 24.5675 -24.7481 -62.2548 3.76725 -78.6209 -99.1245 -159.308 140.708 PRESSAVG: 3708000 29.6862 -31.8653 -15.7989 -31.8653 -18.2394 -7.01466 -15.7989 -7.01464 -21.7291 GPRESSAVG: 3708000 29.9978 -31.6306 -15.8115 -31.9113 -18.2241 -6.60403 -15.6336 -7.17186 -22.0031 TIMING: 3708000 CPU: 9766.84, 0.00259056/step Wall: 9766.84, 0.00259056/step, 4.52771 hours remaining, 212.546875 MB of memory in use. ENERGY: 3708000 616.9364 1897.9709 1843.0351 108.1593 -212715.6811 18177.3586 0.0000 0.0000 34525.0433 -155547.1775 298.8860 -190072.2208 -155445.1782 299.3088 64.5024 98.1919 562289.6839 -3.4274 -3.4098 LDB: ============= START OF LOAD BALANCING ============== 9770.98 LDB: ============== END OF LOAD BALANCING =============== 9770.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9770.98 LDB: ============= START OF LOAD BALANCING ============== 9771.24 LDB: Largest compute 5797 load 0.024339 is 20.2% of average load 0.120372 LDB: Average compute 0.001355 is 1.1% of average load 0.120372 LDB: TIME 9771.25 LOAD: AVG 0.120372 MAX 0.164848 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 9771.25 LOAD: AVG 0.120372 MAX 0.164848 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 9771.25 LOAD: AVG 0.120372 MAX 0.164848 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: ============== END OF LOAD BALANCING =============== 9771.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9771.25 PRESSURE: 3709000 178.972 -23.7041 1.57021 -23.7045 52.1728 44.2129 1.57048 44.2126 125.481 GPRESSURE: 3709000 203.695 -93.305 -35.5226 8.21342 120.27 70.9671 60.0328 -18.8558 140.216 PRESSAVG: 3709000 11.0437 5.08387 12.5994 5.08388 -20.2597 17.0294 12.5994 17.0293 -0.518702 GPRESSAVG: 3709000 10.6307 4.76362 12.8662 5.41819 -19.8731 16.4718 12.1887 17.1405 -0.552639 TIMING: 3709000 CPU: 9769.45, 0.00260401/step Wall: 9769.45, 0.00260401/step, 4.55051 hours remaining, 211.269531 MB of memory in use. ENERGY: 3709000 629.5436 1871.2660 1873.2599 103.5835 -213460.0975 18485.3764 0.0000 0.0000 34592.5979 -155904.4702 299.4708 -190497.0681 -155804.0692 299.6815 118.8751 154.7272 562404.3454 -3.2449 -3.2650 PRESSURE: 3710000 -76.5737 -117.234 -19.0619 -117.234 -41.03 -83.7414 -19.0627 -83.7418 -361.894 GPRESSURE: 3710000 -31.5779 -113.822 13.044 -80.4941 -46.249 -90.4026 2.89468 -83.6525 -288.141 PRESSAVG: 3710000 9.99804 9.90442 19.237 9.90443 -9.25474 -17.8293 19.237 -17.8292 -12.6582 GPRESSAVG: 3710000 10.2193 10.6873 19.3605 9.59057 -9.86567 -17.8259 19.3964 -17.5164 -12.4522 TIMING: 3710000 CPU: 9772.04, 0.00259412/step Wall: 9772.04, 0.00259412/step, 4.53251 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710000 628.8261 1811.8699 1843.2889 96.3981 -212351.5292 17862.4495 0.0000 0.0000 34340.3341 -155768.3625 297.2869 -190108.6966 -155677.7136 298.7352 -159.8327 -121.9894 562379.7352 -3.9716 -4.0329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3710000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3710000 WRITING COORDINATES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3711000 24.7738 -117.4 31.3193 -117.401 -321.496 87.0516 31.3194 87.0494 101.526 GPRESSURE: 3711000 43.9414 -130.164 69.6732 -66.125 -257.817 118.885 64.886 74.2462 129.973 PRESSAVG: 3711000 5.13768 -4.89163 -0.400294 -4.89165 21.3352 -14.4364 -0.400285 -14.4364 -13.3645 GPRESSAVG: 3711000 5.04827 -5.40349 -0.852562 -4.98639 21.3965 -14.475 -0.193722 -14.8753 -13.302 TIMING: 3711000 CPU: 9774.64, 0.00259902/step Wall: 9774.64, 0.00259902/step, 4.54035 hours remaining, 211.269531 MB of memory in use. ENERGY: 3711000 638.4598 1918.2279 1843.7620 114.3909 -213425.4295 18214.6214 0.0000 0.0000 34736.3519 -155959.6156 300.7153 -190695.9675 -155863.1337 299.0614 -65.0654 -27.9678 560953.1690 4.3695 4.3809 PRESSURE: 3712000 150.863 -40.5805 -71.7097 -40.5814 27.5623 -26.7681 -71.7084 -26.7671 -102.933 GPRESSURE: 3712000 203.284 -96.1401 -143.428 -10.6299 83.2553 -62.995 -30.2577 -15.6374 -108.686 PRESSAVG: 3712000 -18.057 23.5027 -7.30229 23.5027 5.60913 -20.1586 -7.30226 -20.1585 24.4103 GPRESSAVG: 3712000 -18.0182 23.6188 -7.14496 23.4809 5.68488 -20.1549 -7.57331 -19.7867 24.2831 TIMING: 3712000 CPU: 9777.23, 0.0025924/step Wall: 9777.23, 0.0025924/step, 4.52805 hours remaining, 211.269531 MB of memory in use. ENERGY: 3712000 638.1848 1912.7685 1834.6753 102.6896 -213426.9167 18336.5630 0.0000 0.0000 34528.3417 -156073.6938 298.9145 -190602.0355 -155982.9622 298.7994 25.1643 59.2843 560075.1736 3.9875 3.9833 LDB: ============= START OF LOAD BALANCING ============== 9781.37 LDB: ============== END OF LOAD BALANCING =============== 9781.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9781.38 LDB: ============= START OF LOAD BALANCING ============== 9781.64 LDB: Largest compute 5796 load 0.024265 is 20.2% of average load 0.120355 LDB: Average compute 0.001355 is 1.1% of average load 0.120355 LDB: TIME 9781.64 LOAD: AVG 0.120355 MAX 0.16563 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 9781.64 LOAD: AVG 0.120355 MAX 0.16563 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 9781.64 LOAD: AVG 0.120355 MAX 0.16563 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9781.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9781.65 PRESSURE: 3713000 277.318 119.103 -30.7327 119.103 207.562 141.614 -30.7316 141.616 167.166 GPRESSURE: 3713000 316.143 118.664 -21.5372 110.458 280.281 131.591 -33.0959 179.274 146.596 PRESSAVG: 3713000 -32.1367 11.6401 14.7232 11.6402 18.6243 -3.46331 14.7233 -3.4633 -0.387763 GPRESSAVG: 3713000 -31.9364 12.4746 14.9763 11.1333 18.8328 -2.9869 15.007 -3.64708 -0.517019 TIMING: 3713000 CPU: 9779.84, 0.00260884/step Wall: 9779.84, 0.00260884/step, 4.55604 hours remaining, 211.269531 MB of memory in use. ENERGY: 3713000 647.9832 1894.3125 1849.6546 110.4182 -213471.1022 18667.9693 0.0000 0.0000 34389.0109 -155911.7535 297.7083 -190300.7643 -155817.3619 298.7892 217.3488 247.6735 561351.0162 -4.6334 -4.5402 PRESSURE: 3714000 87.651 -70.652 -9.10993 -70.6517 55.6935 -77.1378 -9.11032 -77.1376 -170.371 GPRESSURE: 3714000 109.526 -25.8267 11.1122 -62.2073 72.336 -148.583 36.2512 -24.5448 -95.2682 PRESSAVG: 3714000 4.69405 0.93638 -9.1062 0.936362 14.0678 -3.11906 -9.10618 -3.11906 -23.2564 GPRESSAVG: 3714000 5.03842 0.792621 -9.35492 1.63175 13.9733 -3.469 -9.61427 -2.90097 -23.3404 TIMING: 3714000 CPU: 9782.43, 0.00259115/step Wall: 9782.43, 0.00259115/step, 4.52443 hours remaining, 211.527344 MB of memory in use. ENERGY: 3714000 623.1390 1824.0687 1834.6581 100.1273 -213170.3452 18256.4447 0.0000 0.0000 34528.4258 -156003.4815 298.9152 -190531.9073 -155914.4862 298.6352 -9.0088 28.8646 560917.0337 -1.4982 -1.4429 PRESSURE: 3715000 -70.2593 -40.4257 -61.1571 -40.4261 1.09426 -61.3096 -61.1573 -61.3099 -175.559 GPRESSURE: 3715000 -37.934 4.08287 -9.25846 -23.7055 18.1747 -5.08372 -72.3847 -129.658 -119.604 PRESSAVG: 3715000 16.4544 -7.39807 -4.23295 -7.39809 13.1386 -12.7078 -4.23296 -12.7078 -10.7306 GPRESSAVG: 3715000 16.1688 -7.53435 -4.44221 -7.6244 13.3385 -12.6394 -3.54131 -12.9168 -10.6351 TIMING: 3715000 CPU: 9785.02, 0.00259116/step Wall: 9785.02, 0.00259116/step, 4.52373 hours remaining, 211.527344 MB of memory in use. ENERGY: 3715000 626.5647 1906.7099 1852.2546 106.2428 -212650.5348 17991.8211 0.0000 0.0000 34688.5542 -155478.3876 300.3015 -190166.9418 -155387.3688 299.0851 -81.5747 -46.4544 561337.3382 6.2875 6.2907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3715000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3715000 WRITING COORDINATES TO RESTART FILE AT STEP 3715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3716000 -78.4376 -9.16883 332.887 -9.16892 -250.092 -20.3596 332.886 -20.3602 -185.495 GPRESSURE: 3716000 -46.1466 31.6026 395.668 -22.2881 -243.12 15.1438 287.328 -12.8125 -134.044 PRESSAVG: 3716000 38.1952 17.9306 9.76684 17.9306 -17.4061 -3.53513 9.76683 -3.53516 -9.66719 GPRESSAVG: 3716000 38.2763 18.1019 9.41357 17.637 -17.5544 -3.7878 9.91315 -2.96621 -9.70992 TIMING: 3716000 CPU: 9787.97, 0.00294706/step Wall: 9787.97, 0.00294706/step, 5.14425 hours remaining, 211.652344 MB of memory in use. ENERGY: 3716000 641.9825 1846.2707 1853.7566 109.6788 -212336.1626 17838.2968 0.0000 0.0000 34554.5095 -155491.6676 299.1410 -190046.1771 -155396.9108 300.0186 -171.3417 -141.1035 562024.3710 3.7073 3.6707 LDB: ============= START OF LOAD BALANCING ============== 9792.11 LDB: ============== END OF LOAD BALANCING =============== 9792.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9792.11 LDB: ============= START OF LOAD BALANCING ============== 9792.37 LDB: Largest compute 5796 load 0.024422 is 20.3% of average load 0.120288 LDB: Average compute 0.001361 is 1.1% of average load 0.120288 LDB: TIME 9792.38 LOAD: AVG 0.120288 MAX 0.165133 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 9792.38 LOAD: AVG 0.120288 MAX 0.165133 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: TIME 9792.38 LOAD: AVG 0.120288 MAX 0.165133 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9792.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9792.39 PRESSURE: 3717000 -53.1595 -23.4657 -70.8124 -23.4663 17.5599 -62.5807 -70.8124 -62.5826 -33.4401 GPRESSURE: 3717000 -50.5307 -156.375 -105.797 72.6984 61.3925 -102.364 7.75017 -90.9398 21.7704 PRESSAVG: 3717000 20.2908 9.62171 25.0076 9.62169 -44.4601 2.63986 25.0076 2.63981 30.3696 GPRESSAVG: 3717000 20.1581 9.31746 25.233 9.72653 -44.2691 2.49235 24.972 2.11285 30.2234 TIMING: 3717000 CPU: 9790.58, 0.00260896/step Wall: 9790.58, 0.00260896/step, 4.55335 hours remaining, 212.210938 MB of memory in use. ENERGY: 3717000 664.6779 1831.6892 1859.9032 114.1499 -212625.9244 18168.5284 0.0000 0.0000 34264.9934 -155721.9824 296.6347 -189986.9758 -155627.0345 299.0388 -23.0132 10.8774 562770.7185 2.0667 2.0375 PRESSURE: 3718000 -40.6949 -69.7714 146.221 -69.773 98.5863 -123.253 146.221 -123.253 -184.71 GPRESSURE: 3718000 -41.0693 -27.8088 164.928 -171.404 123.084 -178.869 99.2282 -79.6671 -102.919 PRESSAVG: 3718000 -25.0098 15.4452 -13.0599 15.4452 14.7546 -18.4339 -13.0599 -18.4339 2.78779 GPRESSAVG: 3718000 -24.9733 15.6765 -13.1076 15.9374 14.3329 -18.3645 -13.1225 -18.4235 2.91463 TIMING: 3718000 CPU: 9793.16, 0.00258527/step Wall: 9793.16, 0.00258527/step, 4.5113 hours remaining, 212.210938 MB of memory in use. ENERGY: 3718000 637.2760 1930.5357 1834.4601 101.4253 -212430.1597 17885.2436 0.0000 0.0000 34371.8200 -155669.3990 297.5595 -190041.2189 -155578.7200 299.1947 -42.2728 -6.9681 562390.8777 -2.4891 -2.5752 PRESSURE: 3719000 175.129 23.7808 37.4312 23.7807 -5.56941 2.94911 37.4323 2.94807 -131.927 GPRESSURE: 3719000 198.971 77.9129 -9.94237 29.6239 63.989 -93.1223 70.4471 101.254 -120.544 PRESSAVG: 3719000 36.1342 -2.59901 12.1916 -2.59901 -23.0707 -10.3103 12.1916 -10.3103 14.5793 GPRESSAVG: 3719000 35.9113 -2.39774 12.5719 -2.68142 -22.8327 -10.5517 12.0269 -10.4754 14.4666 TIMING: 3719000 CPU: 9795.75, 0.00258933/step Wall: 9795.75, 0.00258933/step, 4.51766 hours remaining, 212.210938 MB of memory in use. ENERGY: 3719000 638.4728 1861.8244 1841.8511 100.9016 -212668.2904 18219.2527 0.0000 0.0000 34588.0647 -155417.9230 299.4315 -190005.9877 -155317.5163 299.9968 12.5442 47.4721 562391.0010 9.2143 9.1817 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3720000 WRITING COORDINATES TO RESTART FILE AT STEP 3720000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3720000 -244.832 169.097 182.154 169.097 4.23482 72.1528 182.153 72.1535 -179.392 GPRESSURE: 3720000 -166.965 66.7371 179.305 137.079 -16.5265 45.5901 120.948 24.9543 -145.781 PRESSAVG: 3720000 -18.0225 12.1614 16.6056 12.1614 1.11265 7.66221 16.6056 7.6622 9.86156 GPRESSAVG: 3720000 -18.0377 12.0353 16.5833 11.586 1.08023 7.87276 16.2899 7.57587 9.71089 TIMING: 3720000 CPU: 9798.36, 0.00260541/step Wall: 9798.36, 0.00260541/step, 4.54499 hours remaining, 212.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720000 641.1221 1850.0947 1842.5084 102.8302 -212555.8574 18010.4993 0.0000 0.0000 34618.7955 -155490.0071 299.6976 -190108.8027 -155396.8094 300.1674 -139.9964 -109.7576 563526.8709 -2.3494 -2.4155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3720000 WRITING VELOCITIES TO RESTART FILE AT STEP 3720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9802.51 LDB: ============== END OF LOAD BALANCING =============== 9802.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9802.51 LDB: ============= START OF LOAD BALANCING ============== 9802.77 LDB: Largest compute 5797 load 0.025371 is 21.1% of average load 0.120234 LDB: Average compute 0.001358 is 1.1% of average load 0.120234 LDB: TIME 9802.78 LOAD: AVG 0.120234 MAX 0.166025 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.742 MB LDB: TIME 9802.78 LOAD: AVG 0.120234 MAX 0.166025 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 9802.78 LOAD: AVG 0.120234 MAX 0.166025 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9802.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9802.79 PRESSURE: 3721000 161.578 -41.8129 90.1594 -41.812 1.06152 34.9949 90.1597 34.9945 -223.797 GPRESSURE: 3721000 200.759 -22.8527 80.976 -130.577 10.1391 58.0788 130.489 40.2635 -181.51 PRESSAVG: 3721000 0.57335 27.5085 24.1475 27.5085 -17.4403 -9.85857 24.1475 -9.85856 -2.39933 GPRESSAVG: 3721000 0.685709 27.1545 23.9808 27.64 -17.3845 -9.55541 24.3096 -9.9254 -2.52931 TIMING: 3721000 CPU: 9800.98, 0.00262292/step Wall: 9800.98, 0.00262292/step, 4.57481 hours remaining, 211.015625 MB of memory in use. ENERGY: 3721000 666.3122 1928.8094 1856.0975 115.9722 -212748.4815 18153.3551 0.0000 0.0000 34485.6608 -155542.2743 298.5450 -190027.9351 -155447.8765 299.2560 -20.3857 9.7958 563215.7589 -6.4221 -6.4094 PRESSURE: 3722000 -90.2946 -85.0349 -96.9615 -85.0349 13.1287 -203.988 -96.9614 -203.989 41.3315 GPRESSURE: 3722000 -23.1713 -81.8886 -62.9394 -61.1447 60.5207 -162.759 -136.265 -157.194 30.9649 PRESSAVG: 3722000 2.59091 -14.0385 15.9459 -14.0385 -19.9703 -0.543549 15.9459 -0.543579 10.3563 GPRESSAVG: 3722000 2.71186 -13.8823 15.8946 -14.0527 -20.1246 -1.10709 16.2165 -0.394584 10.2777 TIMING: 3722000 CPU: 9803.57, 0.00258929/step Wall: 9803.57, 0.00258929/step, 4.51544 hours remaining, 211.015625 MB of memory in use. ENERGY: 3722000 639.3969 1936.9010 1848.0085 104.6006 -212857.4041 18059.9230 0.0000 0.0000 34852.3089 -155416.2653 301.7191 -190268.5742 -155320.4511 299.7289 -11.9448 22.7714 561353.8927 -2.3410 -2.3784 PRESSURE: 3723000 150.342 88.3283 -83.2476 88.3279 -91.9153 -25.5178 -83.2475 -25.5164 133.926 GPRESSURE: 3723000 187.654 2.95886 -48.8038 75.7354 -23.4739 -87.0411 -164.274 28.1267 117.174 PRESSAVG: 3723000 55.5146 6.23611 -20.1923 6.2361 5.66736 -7.92295 -20.1923 -7.92294 -53.4243 GPRESSAVG: 3723000 55.5168 6.41877 -19.912 6.55984 5.49047 -7.73928 -20.1439 -8.1443 -53.2357 TIMING: 3723000 CPU: 9806.16, 0.00259247/step Wall: 9806.16, 0.00259247/step, 4.52025 hours remaining, 211.015625 MB of memory in use. ENERGY: 3723000 648.8211 1833.9615 1860.9530 117.3824 -213065.5284 18184.3305 0.0000 0.0000 34583.5142 -155836.5657 299.3921 -190420.0800 -155738.4317 299.5796 64.1175 93.7846 561964.3963 2.5859 2.5905 PRESSURE: 3724000 -153.991 33.952 31.7592 33.9526 -97.5186 -90.7492 31.7594 -90.7489 119.793 GPRESSURE: 3724000 -129.297 -40.0569 160.753 119.436 -43.6253 -174.508 -12.8317 -83.9974 131.13 PRESSAVG: 3724000 -2.32582 1.44493 -3.34643 1.44491 7.66685 5.52143 -3.34646 5.52146 -3.74814 GPRESSAVG: 3724000 -2.20076 0.954263 -3.14575 1.54517 7.74052 5.76887 -3.1748 5.25561 -3.79601 TIMING: 3724000 CPU: 9808.75, 0.00258589/step Wall: 9808.75, 0.00258589/step, 4.50806 hours remaining, 211.015625 MB of memory in use. ENERGY: 3724000 631.0189 1868.4650 1858.6183 114.8969 -213045.4144 18105.6799 0.0000 0.0000 34537.1135 -155929.6219 298.9904 -190466.7353 -155837.9828 299.3374 -43.9057 -13.9308 563057.4621 0.5310 0.5813 LDB: ============= START OF LOAD BALANCING ============== 9812.89 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9812.89 LDB: =============== DONE WITH MIGRATION ================ 9812.89 LDB: ============= START OF LOAD BALANCING ============== 9813.15 LDB: Largest compute 5797 load 0.024102 is 20.0% of average load 0.120329 LDB: Average compute 0.001353 is 1.1% of average load 0.120329 LDB: TIME 9813.15 LOAD: AVG 0.120329 MAX 0.165747 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 9813.15 LOAD: AVG 0.120329 MAX 0.165747 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 9813.15 LOAD: AVG 0.120329 MAX 0.165747 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: ============== END OF LOAD BALANCING =============== 9813.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9813.16 PRESSURE: 3725000 -13.9208 -33.2508 17.2638 -33.2511 92.8747 -78.5371 17.263 -78.5364 173.501 GPRESSURE: 3725000 -33.899 -35.1914 -75.727 -39.4806 158.582 -51.1375 10.6296 3.48588 232.239 PRESSAVG: 3725000 22.0352 -10.8203 -11.7354 -10.8203 7.55602 -9.9926 -11.7354 -9.99261 -25.5643 GPRESSAVG: 3725000 21.8288 -10.8162 -12.0009 -10.7671 7.29934 -9.85906 -11.6386 -9.39909 -25.3026 TIMING: 3725000 CPU: 9811.35, 0.0026042/step Wall: 9811.35, 0.0026042/step, 4.53927 hours remaining, 210.757812 MB of memory in use. ENERGY: 3725000 624.7395 1927.8255 1855.6615 115.0510 -213429.6396 18326.8602 0.0000 0.0000 34826.8062 -155752.6956 301.4983 -190579.5018 -155659.7574 299.2870 84.1518 118.9739 562167.4054 1.3423 1.2752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3725000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3725000 WRITING COORDINATES TO RESTART FILE AT STEP 3725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3726000 60.2581 118.469 55.2973 118.468 -82.7847 -98.6026 55.2975 -98.6028 136.876 GPRESSURE: 3726000 71.4815 118.668 67.3138 141.23 -46.1792 -116.57 15.5789 -101.858 193.694 PRESSAVG: 3726000 28.5563 13.7437 3.28977 13.7437 -3.44413 -38.0691 3.28976 -38.0691 -14.5451 GPRESSAVG: 3726000 28.3837 14.1088 3.41146 13.3077 -3.19393 -38.2667 2.66453 -38.18 -14.6936 TIMING: 3726000 CPU: 9813.96, 0.00260692/step Wall: 9813.96, 0.00260692/step, 4.54329 hours remaining, 210.757812 MB of memory in use. ENERGY: 3726000 629.1024 1870.5108 1838.2290 110.6349 -213465.6321 18408.8426 0.0000 0.0000 34556.9819 -156051.3304 299.1624 -190608.3123 -155958.5276 298.8968 38.1166 72.9989 562302.0228 3.5224 3.4987 PRESSURE: 3727000 17.0731 64.3225 -75.0849 64.3212 -40.0008 -26.4531 -75.0847 -26.4534 -189.653 GPRESSURE: 3727000 61.1543 140.8 -93.4218 30.6146 6.1267 -1.71703 -131.289 -63.3652 -179.516 PRESSAVG: 3727000 -13.6044 5.76855 -6.92138 5.76855 11.8849 -13.5339 -6.92134 -13.5339 21.8263 GPRESSAVG: 3727000 -13.6697 5.75846 -7.07683 5.95386 11.8055 -13.2904 -6.43021 -13.5646 21.9268 TIMING: 3727000 CPU: 9816.56, 0.00260176/step Wall: 9816.56, 0.00260176/step, 4.53356 hours remaining, 210.757812 MB of memory in use. ENERGY: 3727000 628.3796 1912.4226 1828.7518 105.2501 -213071.7338 18114.0745 0.0000 0.0000 34604.5657 -155878.2895 299.5744 -190482.8552 -155778.6689 298.3780 -70.8601 -37.4115 562058.1676 6.7022 6.6875 PRESSURE: 3728000 80.644 -68.2791 -101.777 -68.2777 242.841 6.32658 -101.777 6.32502 13.8752 GPRESSURE: 3728000 129.757 -3.53566 -66.6417 12.1295 269.47 -42.1337 -186.5 13.5784 46.1187 PRESSAVG: 3728000 -26.1278 -11.4721 13.2303 -11.4721 17.9456 -46.865 13.2304 -46.865 11.2144 GPRESSAVG: 3728000 -25.9474 -11.4062 13.3237 -11.7178 17.9357 -46.9173 12.5818 -46.6098 11.2558 TIMING: 3728000 CPU: 9819.16, 0.00259322/step Wall: 9819.16, 0.00259322/step, 4.51796 hours remaining, 210.757812 MB of memory in use. ENERGY: 3728000 653.4481 1947.8316 1831.8664 110.7331 -213753.5963 18538.0432 0.0000 0.0000 34610.3594 -156061.3145 299.6245 -190671.6739 -155970.1561 297.9268 112.4534 148.4485 560924.3422 1.0107 1.0814 LDB: ============= START OF LOAD BALANCING ============== 9823.3 LDB: ============== END OF LOAD BALANCING =============== 9823.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9823.3 LDB: ============= START OF LOAD BALANCING ============== 9823.56 LDB: Largest compute 5797 load 0.025198 is 21.0% of average load 0.120220 LDB: Average compute 0.001354 is 1.1% of average load 0.120220 LDB: TIME 9823.56 LOAD: AVG 0.12022 MAX 0.166329 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.996 MB LDB: TIME 9823.56 LOAD: AVG 0.12022 MAX 0.166329 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.996 MB LDB: TIME 9823.56 LOAD: AVG 0.12022 MAX 0.166329 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9823.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9823.57 PRESSURE: 3729000 -15.6214 1.90341 -99.6552 1.9036 126.613 -91.8483 -99.655 -91.8471 -58.1058 GPRESSURE: 3729000 -8.1386 45.9085 -128.698 22.4149 138.48 -202.008 -101.391 -48.9467 23.898 PRESSAVG: 3729000 -10.9042 -18.9415 -5.70474 -18.9415 32.211 -7.57277 -5.70474 -7.57278 -10.7552 GPRESSAVG: 3729000 -10.9631 -18.6624 -5.55653 -18.5419 32.1515 -7.65242 -5.6286 -7.72717 -10.5681 TIMING: 3729000 CPU: 9821.76, 0.00260193/step Wall: 9821.76, 0.00260193/step, 4.53241 hours remaining, 210.042969 MB of memory in use. ENERGY: 3729000 657.2079 1932.1477 1838.6334 111.1154 -213397.1836 18278.6736 0.0000 0.0000 34563.6239 -156015.7818 299.2199 -190579.4057 -155919.6858 298.4118 17.6287 51.4132 560979.8301 3.5172 3.5401 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3730000 WRITING COORDINATES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3730000 -148.976 -68.04 137.169 -68.0396 -59.8269 -78.6078 137.169 -78.6069 -200.331 GPRESSURE: 3730000 -76.8701 -3.43653 98.1256 -122.585 -50.9826 -134.322 156.302 -78.0141 -187.14 PRESSAVG: 3730000 -1.51333 -19.8261 -5.26587 -19.8261 39.0777 12.5932 -5.26592 12.5932 -21.3369 GPRESSAVG: 3730000 -1.43443 -20.2818 -5.55962 -20.1206 38.8736 12.5843 -5.26944 12.4378 -21.4914 TIMING: 3730000 CPU: 9824.4, 0.00264645/step Wall: 9824.4, 0.00264645/step, 4.60924 hours remaining, 210.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730000 642.9252 1850.9965 1847.8921 112.4944 -213273.6189 18166.1992 0.0000 0.0000 34570.8722 -156082.2394 299.2827 -190653.1116 -155993.0694 298.9724 -136.3780 -104.9975 562290.4283 5.4092 5.3159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3730000 WRITING VELOCITIES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3731000 98.8001 99.7594 15.3547 99.7597 -69.1633 -20.8917 15.3562 -20.8924 -1.0586 GPRESSURE: 3731000 89.4608 104.979 -23.7149 71.2262 -32.952 29.7539 54.1141 20.9154 68.4712 PRESSAVG: 3731000 10.4014 -14.2013 8.12281 -14.2013 -22.2912 1.8899 8.12281 1.88991 22.852 GPRESSAVG: 3731000 10.026 -13.9504 8.12838 -13.8633 -22.1066 1.48154 8.19774 2.11811 23.0675 TIMING: 3731000 CPU: 9827, 0.00259748/step Wall: 9827, 0.00259748/step, 4.52323 hours remaining, 210.042969 MB of memory in use. ENERGY: 3731000 634.8225 1859.3515 1839.5251 106.2771 -213207.9680 18302.8791 0.0000 0.0000 34711.6758 -155753.4369 300.5016 -190465.1127 -155653.8443 298.6949 9.5261 41.6600 561528.7553 3.6541 3.6623 PRESSURE: 3732000 -184.072 222.786 -72.7065 222.784 -68.6163 -28.2333 -72.7053 -28.2343 56.682 GPRESSURE: 3732000 -143.642 225.449 -183.048 109.34 -82.7649 -40.2818 -118.752 -64.7222 119.943 PRESSAVG: 3732000 1.36514 2.4324 0.463009 2.43239 -2.2494 24.6034 0.463016 24.6034 8.24558 GPRESSAVG: 3732000 1.61002 2.44714 0.170988 1.82252 -2.40685 24.9207 0.81276 24.8041 8.1245 TIMING: 3732000 CPU: 9829.6, 0.00259505/step Wall: 9829.6, 0.00259505/step, 4.51828 hours remaining, 210.042969 MB of memory in use. ENERGY: 3732000 636.5344 1869.5119 1861.9390 113.6396 -212429.9257 17906.3858 0.0000 0.0000 34555.4376 -155486.4773 299.1491 -190041.9150 -155388.7444 299.2579 -65.3354 -35.4879 561168.3643 2.4538 2.4426 LDB: ============= START OF LOAD BALANCING ============== 9833.74 LDB: ============== END OF LOAD BALANCING =============== 9833.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9833.74 LDB: ============= START OF LOAD BALANCING ============== 9834 LDB: Largest compute 5797 load 0.024532 is 20.4% of average load 0.120234 LDB: Average compute 0.001357 is 1.1% of average load 0.120234 LDB: TIME 9834.01 LOAD: AVG 0.120234 MAX 0.165922 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.996 MB LDB: TIME 9834.01 LOAD: AVG 0.120234 MAX 0.165922 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.996 MB LDB: TIME 9834.01 LOAD: AVG 0.120234 MAX 0.165922 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9834.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9834.01 PRESSURE: 3733000 -150.335 24.7227 -18.1647 24.7228 -61.6196 -45.0567 -18.1647 -45.0572 -13.8806 GPRESSURE: 3733000 -105.522 15.8264 -36.5892 39.6214 -47.1089 5.60063 48.2202 -73.8829 23.5558 PRESSAVG: 3733000 21.8763 15.1468 -49.0279 15.1468 -7.4992 2.88881 -49.0279 2.8888 2.10785 GPRESSAVG: 3733000 21.5361 15.1486 -48.6954 15.3242 -7.61958 2.91986 -49.4515 2.83837 2.35185 TIMING: 3733000 CPU: 9832.2, 0.00260755/step Wall: 9832.2, 0.00260755/step, 4.53931 hours remaining, 210.175781 MB of memory in use. ENERGY: 3733000 636.3424 1865.5019 1839.5050 107.0348 -212438.2745 17997.3747 0.0000 0.0000 34615.2074 -155377.3084 299.6665 -189992.5158 -155281.1845 300.1892 -75.2784 -43.0250 562932.3030 5.4950 5.4228 PRESSURE: 3734000 -6.08783 -31.0907 41.0497 -31.0901 -126.629 115.696 41.0503 115.697 107.806 GPRESSURE: 3734000 17.0215 -21.5908 80.9883 -16.8485 -109.836 85.5852 26.1148 171.294 169.234 PRESSAVG: 3734000 0.75728 -13.2876 9.65603 -13.2876 -11.6904 -15.5313 9.65597 -15.5313 -4.52751 GPRESSAVG: 3734000 0.763797 -12.9937 9.48535 -13.3823 -11.5159 -15.2431 10.0268 -15.255 -4.80266 TIMING: 3734000 CPU: 9834.79, 0.00258252/step Wall: 9834.79, 0.00258252/step, 4.49502 hours remaining, 210.175781 MB of memory in use. ENERGY: 3734000 651.6226 1898.3285 1827.0884 95.9087 -212553.3896 18192.2940 0.0000 0.0000 34626.0241 -155262.1233 299.7602 -189888.1475 -155166.1445 300.2007 -8.3036 25.4731 563057.6423 -5.1536 -5.1849 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3735000 WRITING COORDINATES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3735000 52.9741 -240.885 83.5229 -240.885 -139.724 -1.91771 83.5227 -1.91851 -318.288 GPRESSURE: 3735000 114.339 -201.108 132.201 -245.471 -67.8988 -98.7574 24.667 -11.4566 -354.156 PRESSAVG: 3735000 41.1772 14.7443 -17.5388 14.7443 9.49771 18.2861 -17.5387 18.2862 -27.5293 GPRESSAVG: 3735000 41.2997 14.6857 -17.3521 15.0523 9.5725 17.8477 -17.5685 18.0487 -27.5575 TIMING: 3735000 CPU: 9837.51, 0.0027281/step Wall: 9837.51, 0.0027281/step, 4.74765 hours remaining, 210.175781 MB of memory in use. ENERGY: 3735000 651.8958 1943.2516 1859.1319 112.4754 -212458.3916 17823.2211 0.0000 0.0000 34506.7876 -155561.6282 298.7279 -190068.4157 -155468.8325 300.4540 -135.0127 -102.5718 563372.8847 7.7152 7.7716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3735000 PRESSURE: 3736000 -40.8296 -93.2348 -49.5956 -93.2344 -170.453 -45.0405 -49.5964 -45.0416 163.755 GPRESSURE: 3736000 28.677 -48.5657 -101.276 -1.07098 -150.494 63.0788 -51.2314 -127.673 173.024 PRESSAVG: 3736000 -27.1693 -14.3051 -32.1666 -14.3051 9.61463 1.6125 -32.1667 1.61249 6.3506 GPRESSAVG: 3736000 -27.0184 -13.9636 -31.9104 -14.589 9.50256 1.89352 -32.6246 1.40403 6.31983 TIMING: 3736000 CPU: 9840.12, 0.00260052/step Wall: 9840.12, 0.00260052/step, 4.52491 hours remaining, 210.175781 MB of memory in use. ENERGY: 3736000 636.8960 1853.8299 1838.0215 108.6290 -212686.6829 18077.8129 0.0000 0.0000 34476.6078 -155694.8857 298.4666 -190171.4935 -155607.2594 299.0502 -15.8427 17.0690 563682.9971 -3.7347 -3.7320 LDB: ============= START OF LOAD BALANCING ============== 9844.26 LDB: ============== END OF LOAD BALANCING =============== 9844.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9844.26 LDB: ============= START OF LOAD BALANCING ============== 9844.52 LDB: Largest compute 5797 load 0.025761 is 21.4% of average load 0.120294 LDB: Average compute 0.001364 is 1.1% of average load 0.120294 LDB: TIME 9844.52 LOAD: AVG 0.120294 MAX 0.165453 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.711 MB LDB: TIME 9844.52 LOAD: AVG 0.120294 MAX 0.165453 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: TIME 9844.52 LOAD: AVG 0.120294 MAX 0.165453 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9844.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9844.53 PRESSURE: 3737000 -175.373 45.4121 143.59 45.4112 -280.936 -104.975 143.591 -104.974 -118.276 GPRESSURE: 3737000 -168.892 85.8916 97.4779 19.378 -259.096 -140.036 116.967 -66.689 -51.6928 PRESSAVG: 3737000 -34.0631 -1.42215 -12.5556 -1.42222 35.9498 2.33815 -12.5556 2.33819 -0.419565 GPRESSAVG: 3737000 -34.0924 -1.82373 -12.9218 -1.18767 36.0726 2.204 -12.8803 2.10112 -0.335384 TIMING: 3737000 CPU: 9842.73, 0.00260989/step Wall: 9842.73, 0.00260989/step, 4.54048 hours remaining, 212.230469 MB of memory in use. ENERGY: 3737000 622.1417 1937.0202 1856.3502 102.9805 -212764.6954 17867.0872 0.0000 0.0000 34470.7556 -155908.3599 298.4160 -190379.1155 -155813.3306 298.3443 -191.5284 -159.8937 563041.9101 0.4891 0.5483 PRESSURE: 3738000 12.2161 90.036 -93.1081 90.0367 93.5192 -105.061 -93.1081 -105.061 118.764 GPRESSURE: 3738000 -13.7627 150.426 -146.767 21.9506 138.735 -176.468 -42.3902 -0.216755 194.045 PRESSAVG: 3738000 -2.7807 15.4622 -12.7215 15.4622 -3.22666 -0.333225 -12.7215 -0.333176 -4.05499 GPRESSAVG: 3738000 -2.9356 15.2368 -12.6345 15.5905 -3.16628 -0.122743 -12.445 -0.362465 -4.0911 TIMING: 3738000 CPU: 9845.32, 0.00259726/step Wall: 9845.32, 0.00259726/step, 4.51779 hours remaining, 212.300781 MB of memory in use. ENERGY: 3738000 665.7984 1907.0113 1843.6376 97.1856 -212877.2704 18180.0986 0.0000 0.0000 34609.4068 -155574.1320 299.6163 -190183.5388 -155477.9350 298.7690 74.8333 106.3392 562485.4588 -3.3541 -3.3977 PRESSURE: 3739000 -128.298 -43.9163 -4.59002 -43.9167 -77.0344 -12.6268 -4.59044 -12.6267 28.218 GPRESSURE: 3739000 -89.6134 -34.8632 51.3979 -23.1471 -52.4196 53.2992 25.6397 7.94557 63.6413 PRESSAVG: 3739000 -25.7872 -21.1311 33.3974 -21.1311 0.808425 13.2381 33.3974 13.2381 31.7665 GPRESSAVG: 3739000 -25.6 -21.1871 33.1266 -21.1105 0.999154 13.3456 33.5344 12.9438 31.4361 TIMING: 3739000 CPU: 9847.91, 0.00259007/step Wall: 9847.91, 0.00259007/step, 4.50456 hours remaining, 212.300781 MB of memory in use. ENERGY: 3739000 613.9441 1873.5461 1870.0756 86.8342 -212891.2354 18095.9781 0.0000 0.0000 34620.9577 -155729.8996 299.7163 -190350.8573 -155632.6442 299.0997 -59.0382 -26.1305 562357.0476 2.2626 2.2784 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3740000 WRITING COORDINATES TO RESTART FILE AT STEP 3740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3740000 65.9133 153.488 -74.188 153.488 272.26 -69.2265 -74.1875 -69.2249 94.3412 GPRESSURE: 3740000 80.1187 128.461 -93.3503 161.206 274.333 -94.6502 -51.0238 -21.4077 172.286 PRESSAVG: 3740000 -17.4768 3.90847 -5.28674 3.90847 -12.0666 0.938204 -5.28672 0.938206 28.1528 GPRESSAVG: 3740000 -17.7018 4.14175 -5.02404 3.98547 -12.0836 0.518177 -5.62636 1.43842 28.0859 TIMING: 3740000 CPU: 9852.71, 0.00479854/step Wall: 9852.71, 0.00479854/step, 8.34412 hours remaining, 212.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740000 627.8266 1926.6846 1840.8013 94.5069 -212766.7449 18114.4799 0.0000 0.0000 34246.5412 -155915.9045 296.4749 -190162.4456 -155813.1094 299.4768 144.1715 175.5793 560767.2751 -0.4635 -0.5665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3740000 LDB: ============= START OF LOAD BALANCING ============== 9856.99 LDB: ============== END OF LOAD BALANCING =============== 9856.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9856.99 LDB: ============= START OF LOAD BALANCING ============== 9857.25 LDB: Largest compute 5797 load 0.024632 is 20.5% of average load 0.120282 LDB: Average compute 0.001356 is 1.1% of average load 0.120282 LDB: TIME 9857.25 LOAD: AVG 0.120282 MAX 0.164446 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 9857.25 LOAD: AVG 0.120282 MAX 0.164446 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: TIME 9857.25 LOAD: AVG 0.120282 MAX 0.164446 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9857.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9857.26 PRESSURE: 3741000 -123.429 -122.921 -88.9708 -122.921 153.29 110.917 -88.9702 110.916 -161.935 GPRESSURE: 3741000 -111.339 -69.0779 -63.6152 -198.099 146.543 140.52 -71.7563 43.4051 -74.6918 PRESSAVG: 3741000 -9.44714 15.6651 -34.4989 15.6651 15.5438 16.8877 -34.4988 16.8877 -4.71889 GPRESSAVG: 3741000 -9.24552 15.4749 -34.5076 15.5565 15.3542 17.1686 -34.5237 16.4919 -4.54659 TIMING: 3741000 CPU: 9855.46, 0.00274437/step Wall: 9855.46, 0.00274437/step, 4.77139 hours remaining, 210.742188 MB of memory in use. ENERGY: 3741000 608.2508 1894.1022 1851.2260 105.9798 -213011.3241 18100.2963 0.0000 0.0000 34463.4690 -155987.9999 298.3529 -190451.4688 -155895.0139 298.7259 -44.0246 -13.1627 561957.2467 0.4592 0.5207 PRESSURE: 3742000 34.2273 -218.04 1.55743 -218.041 83.6107 -152.285 1.55805 -152.284 -102.939 GPRESSURE: 3742000 54.9735 -246.875 -10.2041 -186.575 109.784 -59.6044 36.2481 -89.5128 -58.1104 PRESSAVG: 3742000 25.4081 -13.938 -27.0447 -13.938 -10.0927 -25.1376 -27.0447 -25.1376 2.96802 GPRESSAVG: 3742000 25.466 -13.9748 -26.9086 -13.944 -10.2623 -25.3924 -26.7118 -25.205 3.07453 TIMING: 3742000 CPU: 9858.05, 0.00259471/step Wall: 9858.05, 0.00259471/step, 4.51048 hours remaining, 210.945312 MB of memory in use. ENERGY: 3742000 603.9021 1866.9211 1833.1744 106.1992 -212910.8907 18152.5640 0.0000 0.0000 34471.9780 -155876.1519 298.4266 -190348.1299 -155775.1026 298.7881 4.9664 35.5491 562272.9357 6.0945 6.0927 PRESSURE: 3743000 -364.753 -65.2291 -15.2225 -65.2284 -110.499 16.0434 -15.2234 16.0446 -265.56 GPRESSURE: 3743000 -336.991 -0.467138 14.1292 -80.1082 -70.6747 -54.7312 -60.6135 43.6841 -235.477 PRESSAVG: 3743000 15.9979 -12.3639 -27.4353 -12.3639 -9.67334 -3.31249 -27.4353 -3.31246 10.866 GPRESSAVG: 3743000 15.7052 -12.3113 -27.5785 -12.3855 -9.4761 -2.68079 -27.5477 -3.57284 10.7174 TIMING: 3743000 CPU: 9860.64, 0.00259152/step Wall: 9860.64, 0.00259152/step, 4.50421 hours remaining, 210.945312 MB of memory in use. ENERGY: 3743000 632.6137 1910.2262 1871.6911 116.6598 -212744.3955 17817.2723 0.0000 0.0000 34369.2594 -156026.6730 297.5373 -190395.9324 -155932.8311 298.6071 -246.9373 -214.3807 562601.6224 5.7302 5.6488 PRESSURE: 3744000 -256.605 -102.382 56.3771 -102.382 -59.7132 167.345 56.3764 167.344 -95.2423 GPRESSURE: 3744000 -211.374 -44.6156 58.0309 -145.646 -16.1349 171.532 -37.6386 136.355 -88.3821 PRESSAVG: 3744000 36.4985 -24.5171 9.98669 -24.5171 -22.2659 17.1961 9.98667 17.1961 1.66717 GPRESSAVG: 3744000 36.6139 -24.2484 10.4505 -24.9603 -22.5377 17.146 9.87733 17.5739 1.61297 TIMING: 3744000 CPU: 9863.24, 0.00259342/step Wall: 9863.24, 0.00259342/step, 4.50679 hours remaining, 210.945312 MB of memory in use. ENERGY: 3744000 640.9453 1902.6385 1838.5507 107.8351 -212821.8682 17984.0912 0.0000 0.0000 34594.2127 -155753.5948 299.4848 -190347.8075 -155665.1589 298.4706 -137.1868 -105.2971 563926.9937 5.2999 5.2297 LDB: ============= START OF LOAD BALANCING ============== 9867.37 LDB: ============== END OF LOAD BALANCING =============== 9867.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9867.38 LDB: ============= START OF LOAD BALANCING ============== 9867.63 LDB: Largest compute 5797 load 0.026152 is 21.7% of average load 0.120295 LDB: Average compute 0.001359 is 1.1% of average load 0.120295 LDB: TIME 9867.64 LOAD: AVG 0.120295 MAX 0.164168 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.645 MB LDB: TIME 9867.64 LOAD: AVG 0.120295 MAX 0.164168 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: TIME 9867.64 LOAD: AVG 0.120295 MAX 0.164168 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9867.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9867.64 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3745000 WRITING COORDINATES TO RESTART FILE AT STEP 3745000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3745000 208.677 -96.1837 91.4229 -96.1833 -369.02 -128.839 91.4231 -128.839 -189.457 GPRESSURE: 3745000 250.683 -92.3404 144.637 -129.181 -351.53 -110.415 103.524 -135.694 -151.879 PRESSAVG: 3745000 26.2176 -6.64283 3.36677 -6.64283 13.4107 -12.5662 3.36673 -12.5662 -31.1917 GPRESSAVG: 3745000 26.0135 -7.1338 2.99656 -6.2494 13.4843 -12.7708 3.37928 -12.5772 -31.1063 TIMING: 3745000 CPU: 9865.88, 0.00264342/step Wall: 9865.88, 0.00264342/step, 4.59295 hours remaining, 211.515625 MB of memory in use. ENERGY: 3745000 615.4462 1870.0071 1854.5589 108.1774 -212611.3752 17805.4019 0.0000 0.0000 34432.8477 -155924.9358 298.0878 -190357.7836 -155832.3541 298.4173 -116.6001 -84.2419 562055.0615 2.8122 2.7972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3745000 WRITING VELOCITIES TO RESTART FILE AT STEP 3745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3746000 -10.9465 220.892 31.4564 220.892 -85.6217 27.1336 31.4573 27.1337 -12.5069 GPRESSURE: 3746000 24.0396 203.711 22.7706 235.328 -69.2701 -17.3488 22.1289 2.50971 26.1239 PRESSAVG: 3746000 -17.926 -15.1527 30.4046 -15.1526 60.5153 11.4635 30.4045 11.4634 -42.7523 GPRESSAVG: 3746000 -18.0439 -15.0866 30.7512 -15.5454 60.8906 11.6461 29.9669 11.7439 -42.7992 TIMING: 3746000 CPU: 9868.47, 0.00259639/step Wall: 9868.47, 0.00259639/step, 4.51051 hours remaining, 211.515625 MB of memory in use. ENERGY: 3746000 651.6684 1907.4145 1862.5382 102.5535 -212966.8297 18225.5688 0.0000 0.0000 34598.1109 -155618.9755 299.5185 -190217.0864 -155521.4360 298.8675 -36.3584 -6.3689 562647.0268 -0.0543 0.0158 PRESSURE: 3747000 -3.22252 57.2095 -39.9205 57.2087 -144.532 -28.3787 -39.9204 -28.3779 -190.964 GPRESSURE: 3747000 -51.064 53.4504 -57.614 49.144 -78.3853 19.3043 -52.8776 -96.1627 -110.372 PRESSAVG: 3747000 -21.0609 -5.9547 34.4236 -5.95468 43.2379 14.0777 34.4236 14.0777 -31.4812 GPRESSAVG: 3747000 -20.8978 -6.13906 33.9764 -5.34125 43.1305 14.1245 35.2462 13.7752 -31.1886 TIMING: 3747000 CPU: 9871.07, 0.00259595/step Wall: 9871.07, 0.00259595/step, 4.50903 hours remaining, 211.515625 MB of memory in use. ENERGY: 3747000 644.4838 1848.1343 1863.3886 111.5888 -212780.9905 18088.6006 0.0000 0.0000 34784.1372 -155440.6571 301.1289 -190224.7943 -155346.3953 299.4328 -112.9063 -79.9406 562061.4461 -3.1014 -2.9853 PRESSURE: 3748000 82.5887 -74.3819 154.573 -74.3824 -164.14 -36.8003 154.573 -36.8003 182.929 GPRESSURE: 3748000 138.46 -57.4327 145.949 -169.519 -151.688 -78.4919 136.419 -97.7017 212.682 PRESSAVG: 3748000 -19.7789 -19.3956 30.219 -19.3956 20.034 0.993898 30.219 0.993887 -24.5499 GPRESSAVG: 3748000 -19.7048 -18.9928 30.4462 -20.0513 20.2438 0.989423 30.1498 0.919743 -24.8152 TIMING: 3748000 CPU: 9873.67, 0.00259743/step Wall: 9873.67, 0.00259743/step, 4.51087 hours remaining, 211.515625 MB of memory in use. ENERGY: 3748000 634.6387 1897.1360 1853.5515 111.5090 -213022.8882 18198.4175 0.0000 0.0000 34546.4209 -155781.2146 299.0710 -190327.6355 -155682.2762 299.2143 33.7924 66.4848 560562.1581 -8.0983 -8.0921 LDB: ============= START OF LOAD BALANCING ============== 9877.81 LDB: ============== END OF LOAD BALANCING =============== 9877.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9877.81 LDB: ============= START OF LOAD BALANCING ============== 9878.07 LDB: Largest compute 5797 load 0.025096 is 20.9% of average load 0.120271 LDB: Average compute 0.001359 is 1.1% of average load 0.120271 LDB: TIME 9878.07 LOAD: AVG 0.120271 MAX 0.166662 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 9878.07 LOAD: AVG 0.120271 MAX 0.166662 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 9878.08 LOAD: AVG 0.120271 MAX 0.166662 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: ============== END OF LOAD BALANCING =============== 9878.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9878.08 PRESSURE: 3749000 -12.0662 79.5843 -87.6966 79.5851 -119.584 55.2229 -87.6966 55.2241 54.4647 GPRESSURE: 3749000 -35.9803 123.058 -50.9007 61.0616 -54.6306 56.3517 -96.9035 19.3921 112.87 PRESSAVG: 3749000 18.5971 -36.4921 -11.1066 -36.4921 -36.8408 -28.0746 -11.1066 -28.0746 -7.92346 GPRESSAVG: 3749000 18.643 -36.3696 -11.2597 -36.2536 -36.8582 -28.0073 -11.0401 -27.763 -8.02427 TIMING: 3749000 CPU: 9876.27, 0.00260538/step Wall: 9876.27, 0.00260538/step, 4.52396 hours remaining, 210.105469 MB of memory in use. ENERGY: 3749000 651.7967 1848.6090 1830.6542 112.1636 -212606.1065 18000.8072 0.0000 0.0000 34525.0879 -155636.9879 298.8863 -190162.0758 -155544.4128 299.6311 -25.7286 7.4197 563729.5314 -8.7224 -8.7465 PRESSURE: 3750000 66.344 -51.1451 89.6681 -51.1448 9.04433 237.954 89.6691 237.953 -166.687 GPRESSURE: 3750000 111.657 -35.3719 111.595 -108.951 56.2687 183.789 51.4958 184.742 -157.438 PRESSAVG: 3750000 31.4623 0.666496 -18.5388 0.666566 14.3961 -7.52417 -18.5388 -7.52416 -42.1084 GPRESSAVG: 3750000 31.4035 0.535501 -18.3573 0.567265 14.2731 -8.23736 -18.532 -7.33183 -41.8849 TIMING: 3750000 CPU: 9878.87, 0.00259947/step Wall: 9878.87, 0.00259947/step, 4.51296 hours remaining, 210.105469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3750000 656.1816 1917.7473 1833.3172 98.6711 -213132.8156 18212.6544 0.0000 0.0000 34540.8965 -155873.3475 299.0232 -190414.2440 -155776.4960 299.4532 -30.4328 3.4959 562041.5710 1.2500 1.2639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3750000 WRITING COORDINATES TO RESTART FILE AT STEP 3750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3751000 -126.409 -85.4173 210.291 -85.4164 -229.155 -117.477 210.292 -117.477 -5.67944 GPRESSURE: 3751000 -79.9599 -49.5346 237.025 -133.035 -194.747 -149.817 211.546 -55.8201 11.1395 PRESSAVG: 3751000 1.35944 25.7543 2.17759 25.7543 -10.5918 26.9635 2.17759 26.9635 13.3204 GPRESSAVG: 3751000 1.39719 25.8872 2.18023 25.7804 -10.5002 27.1225 2.29146 27.1627 12.9599 TIMING: 3751000 CPU: 9881.81, 0.00293993/step Wall: 9881.81, 0.00293993/step, 5.10323 hours remaining, 210.105469 MB of memory in use. ENERGY: 3751000 630.7090 1897.2509 1859.3313 94.6739 -212650.9676 17751.1254 0.0000 0.0000 34594.9146 -155822.9624 299.4908 -190417.8770 -155729.3285 298.6229 -120.4144 -87.8559 560910.6714 1.3627 1.2856 PRESSURE: 3752000 80.6625 -27.2398 109.842 -27.2405 88.0932 171.604 109.841 171.604 20.5334 GPRESSURE: 3752000 118.925 -71.6739 28.2986 -33.6331 119.78 137.517 97.0406 134.439 48.3308 PRESSAVG: 3752000 3.48496 -16.4673 24.0201 -16.4673 13.4372 6.54855 24.0201 6.54857 11.5926 GPRESSAVG: 3752000 3.38812 -16.3412 23.7225 -16.8219 13.3653 6.63004 24.1337 6.73637 11.7343 TIMING: 3752000 CPU: 9884.4, 0.00259012/step Wall: 9884.4, 0.00259012/step, 4.4953 hours remaining, 210.105469 MB of memory in use. ENERGY: 3752000 657.3924 1915.9061 1806.7185 100.0252 -212772.8776 18183.6512 0.0000 0.0000 34540.5486 -155568.6356 299.0202 -190109.1842 -155471.2812 300.0731 63.0963 95.6788 562618.7156 9.5049 9.4959 LDB: ============= START OF LOAD BALANCING ============== 9888.54 LDB: ============== END OF LOAD BALANCING =============== 9888.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9888.54 LDB: ============= START OF LOAD BALANCING ============== 9888.8 LDB: Largest compute 5797 load 0.024940 is 20.7% of average load 0.120207 LDB: Average compute 0.001353 is 1.1% of average load 0.120207 LDB: TIME 9888.81 LOAD: AVG 0.120207 MAX 0.166439 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.879 MB LDB: TIME 9888.81 LOAD: AVG 0.120207 MAX 0.166439 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.078 MB LDB: TIME 9888.81 LOAD: AVG 0.120207 MAX 0.166439 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9888.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9888.81 PRESSURE: 3753000 111.767 76.7361 48.0812 76.737 -227.728 -93.1786 48.08 -93.1784 -112.881 GPRESSURE: 3753000 92.3711 65.6712 62.1856 98.2302 -107.71 -108.93 -25.9217 -52.271 -117.463 PRESSAVG: 3753000 -6.16324 -1.26265 -23.5329 -1.26263 11.4772 -14.6963 -23.5329 -14.6963 15.8159 GPRESSAVG: 3753000 -6.45291 -2.0714 -23.1822 -0.774196 11.3448 -14.8104 -24.1905 -15.0005 15.9826 TIMING: 3753000 CPU: 9887, 0.00260105/step Wall: 9887, 0.00260105/step, 4.51354 hours remaining, 211.015625 MB of memory in use. ENERGY: 3753000 643.1362 1858.5862 1832.8190 118.7952 -212946.6082 18120.5785 0.0000 0.0000 34464.7924 -155907.9007 298.3644 -190372.6931 -155811.5085 299.0481 -76.2809 -44.2674 562149.9620 7.0433 6.9581 PRESSURE: 3754000 -78.1671 7.9684 -129.76 7.96925 232.301 118.533 -129.76 118.534 75.1289 GPRESSURE: 3754000 -41.4022 4.02332 -168.294 64.6309 256.747 121.554 -202.619 198.775 110.048 PRESSAVG: 3754000 16.6744 -5.51993 12.5989 -5.51993 -22.9958 -10.7915 12.5989 -10.7915 -0.687029 GPRESSAVG: 3754000 16.7493 -4.89005 12.6489 -5.82439 -23.3368 -10.193 12.4141 -10.9803 -0.539268 TIMING: 3754000 CPU: 9889.6, 0.00259287/step Wall: 9889.6, 0.00259287/step, 4.49862 hours remaining, 211.015625 MB of memory in use. ENERGY: 3754000 601.8852 1847.9472 1841.1049 97.9844 -213039.6725 18227.6376 0.0000 0.0000 34434.9371 -155988.1761 298.1059 -190423.1132 -155888.2434 298.3311 76.4210 108.4644 562424.0192 -2.3361 -2.3756 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3755000 WRITING COORDINATES TO RESTART FILE AT STEP 3755000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3755000 88.2354 -27.0783 -135.576 -27.0776 -222.279 -103.681 -135.575 -103.68 102.221 GPRESSURE: 3755000 96.7566 -120.912 -79.9476 40.8675 -142.741 -132.509 -228.09 -153.648 117.246 PRESSAVG: 3755000 -19.3847 -23.2607 -16.5401 -23.2607 6.78932 1.03537 -16.5402 1.03536 1.0161 GPRESSAVG: 3755000 -19.8781 -23.396 -16.7156 -23.3881 7.16605 0.619556 -15.7352 1.39419 1.17014 TIMING: 3755000 CPU: 9892.19, 0.00259652/step Wall: 9892.19, 0.00259652/step, 4.50425 hours remaining, 211.015625 MB of memory in use. ENERGY: 3755000 683.7808 1907.4006 1861.3748 103.5694 -212644.3662 18187.2162 0.0000 0.0000 34568.1965 -155332.8279 299.2595 -189901.0244 -155236.3831 299.1730 -10.6072 23.7542 562831.7099 -3.8598 -3.8473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3755000 WRITING VELOCITIES TO RESTART FILE AT STEP 3755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3756000 55.9417 121.843 162.921 121.843 3.76545 41.6914 162.921 41.6912 -16.3491 GPRESSURE: 3756000 73.8722 99.5976 150.641 105.945 100.713 37.8492 93.6554 35.9001 -20.8367 PRESSAVG: 3756000 -18.9038 -14.8442 -3.59598 -14.8442 -10.308 -12.3373 -3.59596 -12.3374 24.6511 GPRESSAVG: 3756000 -18.8251 -14.659 -3.55619 -14.6976 -10.3283 -12.1662 -3.81796 -12.428 24.2907 TIMING: 3756000 CPU: 9894.78, 0.00258938/step Wall: 9894.78, 0.00258938/step, 4.49113 hours remaining, 211.015625 MB of memory in use. ENERGY: 3756000 625.6388 1828.7317 1824.0756 98.9992 -212628.4117 18154.6866 0.0000 0.0000 34739.3517 -155356.9280 300.7412 -190096.2797 -155260.2367 300.3176 14.4527 51.2496 563360.6884 -1.5203 -1.6209 LDB: ============= START OF LOAD BALANCING ============== 9898.92 LDB: ============== END OF LOAD BALANCING =============== 9898.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9898.93 LDB: ============= START OF LOAD BALANCING ============== 9899.19 LDB: Largest compute 5797 load 0.024069 is 20.0% of average load 0.120358 LDB: Average compute 0.001357 is 1.1% of average load 0.120358 LDB: TIME 9899.19 LOAD: AVG 0.120358 MAX 0.163916 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 9899.19 LOAD: AVG 0.120358 MAX 0.163916 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: TIME 9899.19 LOAD: AVG 0.120358 MAX 0.163916 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9899.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9899.2 PRESSURE: 3757000 80.4428 -14.2965 -19.641 -14.2974 -244.971 13.5635 -19.6398 13.5637 -93.5267 GPRESSURE: 3757000 122.055 -38.9543 -41.7447 -31.0667 -210.77 -6.90088 -31.7339 36.423 -70.8152 PRESSAVG: 3757000 36.315 9.48108 24.1857 9.48108 -22.4775 -6.50543 24.1857 -6.50545 -2.99232 GPRESSAVG: 3757000 36.8019 9.58849 24.1885 9.6557 -22.8603 -6.82118 24.2511 -6.43148 -3.06365 TIMING: 3757000 CPU: 9897.38, 0.00259674/step Wall: 9897.38, 0.00259674/step, 4.50318 hours remaining, 211.457031 MB of memory in use. ENERGY: 3757000 681.0289 1858.4662 1857.5573 104.8167 -212626.8876 18210.0344 0.0000 0.0000 34620.9981 -155293.9859 299.7166 -189914.9840 -155202.9269 300.2659 -86.0185 -53.1769 563973.4328 3.6151 3.6260 PRESSURE: 3758000 23.912 -92.7814 47.7158 -92.7811 -261.788 0.741024 47.7163 0.741077 65.7625 GPRESSURE: 3758000 28.3689 -3.25712 89.113 -138.818 -142.889 55.3321 -19.1897 -14.6549 42.2013 PRESSAVG: 3758000 29.5783 -11.752 -20.1813 -11.7519 -20.1302 -14.505 -20.1813 -14.505 0.615359 GPRESSAVG: 3758000 29.476 -11.6949 -19.9265 -12.0661 -20.2539 -14.1118 -20.3911 -15.1036 0.675943 TIMING: 3758000 CPU: 9899.96, 0.00258212/step Wall: 9899.96, 0.00258212/step, 4.47711 hours remaining, 211.457031 MB of memory in use. ENERGY: 3758000 663.7341 1855.3654 1816.0608 112.6507 -212898.5980 18013.5108 0.0000 0.0000 34783.4117 -155653.8647 301.1227 -190437.2763 -155563.1676 300.4196 -57.3711 -24.1062 560955.7044 3.3545 3.2994 PRESSURE: 3759000 -279.827 17.5361 76.9621 17.5352 -154.247 -43.7415 76.9615 -43.7418 149.182 GPRESSURE: 3759000 -250.977 42.3303 89.3752 3.47292 -126.93 -59.145 93.2671 -106.817 193.743 PRESSAVG: 3759000 -21.1708 31.5004 0.508986 31.5004 29.5223 -1.38339 0.50895 -1.38336 -9.13732 GPRESSAVG: 3759000 -21.2701 31.7113 0.381588 31.7193 29.4597 -1.4524 0.203917 -0.768536 -9.23211 TIMING: 3759000 CPU: 9902.55, 0.00258649/step Wall: 9902.55, 0.00258649/step, 4.48396 hours remaining, 211.457031 MB of memory in use. ENERGY: 3759000 617.1643 1908.9918 1841.0164 118.0690 -212617.3139 17961.0511 0.0000 0.0000 34352.6707 -155818.3506 297.3937 -190171.0213 -155724.7381 298.9484 -94.9641 -61.3880 562489.9079 -0.2619 -0.3475 PRESSURE: 3760000 -160.635 155.769 61.9583 155.769 240.087 -162.202 61.958 -162.203 -167.354 GPRESSURE: 3760000 -100.456 67.8452 8.41288 140.851 231.218 -101.46 87.896 -226.353 -114.846 PRESSAVG: 3760000 -0.721702 12.0953 7.6802 12.0953 -11.2304 -14.3627 7.6802 -14.3626 26.2527 GPRESSAVG: 3760000 -0.87552 11.8704 7.55789 12.2624 -11.1657 -14.4771 7.78742 -14.4315 26.0688 TIMING: 3760000 CPU: 9905.13, 0.00258327/step Wall: 9905.13, 0.00258327/step, 4.47768 hours remaining, 211.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760000 643.0795 1904.7055 1835.5653 107.4110 -213138.7377 18188.1297 0.0000 0.0000 34574.5587 -155885.2880 299.3146 -190459.8468 -155796.4063 298.8313 -29.3010 5.3055 560589.8288 4.7669 4.6759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3760000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3760000 WRITING COORDINATES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9909.34 LDB: ============== END OF LOAD BALANCING =============== 9909.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9909.34 LDB: ============= START OF LOAD BALANCING ============== 9909.6 LDB: Largest compute 5797 load 0.024009 is 20.0% of average load 0.120277 LDB: Average compute 0.001360 is 1.1% of average load 0.120277 LDB: TIME 9909.6 LOAD: AVG 0.120277 MAX 0.165095 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.812 MB LDB: TIME 9909.6 LOAD: AVG 0.120277 MAX 0.165095 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.883 MB LDB: TIME 9909.6 LOAD: AVG 0.120277 MAX 0.165095 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9909.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9909.61 PRESSURE: 3761000 -84.5889 -18.0852 -18.0277 -18.0844 -0.294 -73.9615 -18.0274 -73.9614 -139.842 GPRESSURE: 3761000 -30.9951 -48.7007 -97.0884 -27.3567 7.58255 7.81655 50.3534 -112.98 -94.2328 PRESSAVG: 3761000 -22.5991 -2.24381 2.08121 -2.24382 10.8496 0.261312 2.08124 0.261294 -6.25527 GPRESSAVG: 3761000 -22.6997 -2.67061 1.85447 -1.95001 11.03 0.335476 1.93847 -0.494807 -6.08548 TIMING: 3761000 CPU: 9907.79, 0.00266101/step Wall: 9907.79, 0.00266101/step, 4.61169 hours remaining, 210.757812 MB of memory in use. ENERGY: 3761000 640.0161 1883.1261 1843.6521 109.5862 -212953.4776 18172.7222 0.0000 0.0000 34435.9249 -155868.4500 298.1144 -190304.3749 -155768.1990 298.8835 -74.9084 -39.2151 562105.8690 -6.0016 -5.9184 PRESSURE: 3762000 -147.711 213.082 -66.9927 213.081 -238.76 6.55889 -66.9924 6.55868 -117.202 GPRESSURE: 3762000 -95.1163 378.049 -6.61554 166.238 -166.198 80.6643 -82.4711 -99.2759 -124.346 PRESSAVG: 3762000 1.64332 3.0675 10.7922 3.06752 -16.0343 -8.66286 10.7922 -8.66285 0.48119 GPRESSAVG: 3762000 1.88787 3.53789 11.0849 2.72631 -16.0466 -8.56714 10.9583 -8.94918 0.0182209 TIMING: 3762000 CPU: 9910.38, 0.00258786/step Wall: 9910.38, 0.00258786/step, 4.48419 hours remaining, 210.757812 MB of memory in use. ENERGY: 3762000 663.4829 1845.7411 1828.4805 104.2930 -213040.3522 18051.8306 0.0000 0.0000 34569.4826 -155977.0415 299.2707 -190546.5241 -155875.6559 298.7355 -167.8910 -128.5533 560559.3699 -4.6366 -4.7135 PRESSURE: 3763000 -170.444 81.3014 106.121 81.3015 88.3005 114.835 106.121 114.836 119.149 GPRESSURE: 3763000 -105.355 67.8394 196.166 14.683 127.642 124.981 13.1521 124.301 124.201 PRESSAVG: 3763000 18.1 40.8306 -9.52078 40.8306 5.11144 12.2766 -9.52078 12.2766 -33.1426 GPRESSAVG: 3763000 17.9564 40.8826 -9.27868 40.7081 5.14118 12.3963 -9.71948 12.3029 -32.9227 TIMING: 3763000 CPU: 9912.96, 0.00258021/step Wall: 9912.96, 0.00258021/step, 4.47022 hours remaining, 210.757812 MB of memory in use. ENERGY: 3763000 596.6743 1877.7893 1842.5693 113.1630 -213311.4221 18276.7681 0.0000 0.0000 34506.5316 -156097.9265 298.7257 -190604.4581 -155997.4007 298.3568 12.3353 48.8291 562482.1040 -3.3104 -3.2750 PRESSURE: 3764000 -174.76 72.3335 -188.399 72.3333 47.8522 -108.881 -188.399 -108.884 -59.1304 GPRESSURE: 3764000 -122.645 77.7187 -202.105 26.3958 45.3335 -162.435 -166.783 -131.874 -11.6571 PRESSAVG: 3764000 -2.30541 28.3218 11.803 28.3218 -2.01854 -5.58823 11.803 -5.58822 7.60318 GPRESSAVG: 3764000 -2.53651 28.0728 11.6665 28.5504 -1.88189 -6.05529 12.3326 -5.02747 7.49008 TIMING: 3764000 CPU: 9915.54, 0.00258253/step Wall: 9915.54, 0.00258253/step, 4.47352 hours remaining, 210.757812 MB of memory in use. ENERGY: 3764000 625.1261 1952.0444 1846.4827 120.1647 -213211.1299 18185.8983 0.0000 0.0000 34441.6478 -156039.7658 298.1640 -190481.4136 -155947.0735 298.2116 -62.0126 -29.6561 562068.1438 1.0931 1.0239 LDB: ============= START OF LOAD BALANCING ============== 9919.68 LDB: ============== END OF LOAD BALANCING =============== 9919.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9919.68 LDB: ============= START OF LOAD BALANCING ============== 9919.94 LDB: Largest compute 5797 load 0.024854 is 20.7% of average load 0.120281 LDB: Average compute 0.001355 is 1.1% of average load 0.120281 LDB: TIME 9919.94 LOAD: AVG 0.120281 MAX 0.164641 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 9919.94 LOAD: AVG 0.120281 MAX 0.164641 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 9919.94 LOAD: AVG 0.120281 MAX 0.164641 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: ============== END OF LOAD BALANCING =============== 9919.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9919.95 PRESSURE: 3765000 250.908 -181.827 64.6493 -181.828 -127.849 23.9906 64.6493 23.9914 138.461 GPRESSURE: 3765000 267.784 -164.818 67.3588 -158.593 -71.1196 40.667 41.734 33.1746 168.41 PRESSAVG: 3765000 -7.26612 -19.0922 -4.71214 -19.0922 -18.6734 2.05836 -4.71209 2.0584 28.6518 GPRESSAVG: 3765000 -6.99744 -18.8488 -4.36722 -19.1764 -19.1074 1.95037 -5.21874 2.07973 28.6479 TIMING: 3765000 CPU: 9918.14, 0.00259558/step Wall: 9918.14, 0.00259558/step, 4.4954 hours remaining, 212.226562 MB of memory in use. ENERGY: 3765000 611.5311 1869.5388 1843.9243 116.6018 -213588.9078 18461.9508 0.0000 0.0000 34740.9587 -155944.4023 300.7551 -190685.3611 -155852.1715 298.4890 87.1735 121.6915 562105.1370 0.9041 0.8477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3765000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3765000 WRITING COORDINATES TO RESTART FILE AT STEP 3765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3766000 153.844 100.701 9.11371 100.701 73.1152 -64.6756 9.11351 -64.6735 2.98389 GPRESSURE: 3766000 198.315 59.9728 -15.4556 178.802 132.068 -121.817 25.1838 -41.0052 16.9748 PRESSAVG: 3766000 8.08565 24.4446 -2.81804 24.4446 -6.94093 4.37826 -2.81806 4.3782 35.3742 GPRESSAVG: 3766000 7.99535 24.4132 -2.86355 24.1523 -7.03193 4.55232 -2.87942 4.0079 35.5226 TIMING: 3766000 CPU: 9920.83, 0.0026954/step Wall: 9920.83, 0.0026954/step, 4.66753 hours remaining, 212.296875 MB of memory in use. ENERGY: 3766000 679.4899 1882.9112 1831.3307 102.1167 -213150.2911 18396.5660 0.0000 0.0000 34349.9661 -155907.9105 297.3703 -190257.8766 -155818.4969 298.6327 76.6477 115.7860 561536.8524 12.1730 12.1620 PRESSURE: 3767000 222.668 -171.778 -179.337 -171.779 248.097 25.7691 -179.337 25.7693 145.117 GPRESSURE: 3767000 292.358 -144.659 -199.364 -197.517 224.574 33.4932 -147.799 54.3403 196.043 PRESSAVG: 3767000 -26.3801 12.311 -8.96345 12.311 -0.778797 -15.1646 -8.96346 -15.1646 13.6169 GPRESSAVG: 3767000 -26.7297 12.4717 -9.0085 12.2874 -0.871795 -15.3343 -8.78925 -15.0646 13.7252 TIMING: 3767000 CPU: 9923.42, 0.0025899/step Wall: 9923.42, 0.0025899/step, 4.48412 hours remaining, 212.296875 MB of memory in use. ENERGY: 3767000 642.6033 1940.9177 1842.0856 106.4964 -213373.1264 18668.6582 0.0000 0.0000 34796.3460 -155376.0193 301.2346 -190172.3653 -155283.3023 299.9624 205.2941 237.6584 561671.8001 -4.5140 -4.6254 PRESSURE: 3768000 19.8474 100.637 16.0769 100.637 -52.9217 -105.738 16.077 -105.739 -348.185 GPRESSURE: 3768000 -36.3052 61.5406 -24.4361 134.706 5.30435 -73.1747 75.4935 -34.9555 -252.8 PRESSAVG: 3768000 -5.53859 14.989 21.4788 14.989 4.59539 7.70874 21.4787 7.70877 -4.9287 GPRESSAVG: 3768000 -5.43028 14.972 21.2706 14.8598 4.74375 7.34146 21.3221 7.7413 -5.21031 TIMING: 3768000 CPU: 9926.01, 0.00258906/step Wall: 9926.01, 0.00258906/step, 4.48196 hours remaining, 212.296875 MB of memory in use. ENERGY: 3768000 624.2044 1936.9975 1867.3079 88.9193 -212364.1352 17885.1268 0.0000 0.0000 34384.7712 -155576.8081 297.6716 -189961.5793 -155485.6567 299.7670 -127.0863 -94.6003 561944.9830 -1.9573 -1.9656 LDB: ============= START OF LOAD BALANCING ============== 9930.15 LDB: ============== END OF LOAD BALANCING =============== 9930.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9930.15 LDB: ============= START OF LOAD BALANCING ============== 9930.41 LDB: Largest compute 5796 load 0.023931 is 19.9% of average load 0.120330 LDB: Average compute 0.001354 is 1.1% of average load 0.120330 LDB: TIME 9930.42 LOAD: AVG 0.12033 MAX 0.165444 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 9930.42 LOAD: AVG 0.12033 MAX 0.165444 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: TIME 9930.42 LOAD: AVG 0.12033 MAX 0.165444 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9930.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9930.42 PRESSURE: 3769000 -364.51 195.278 53.3471 195.279 -108.197 192.468 53.3479 192.469 -265.303 GPRESSURE: 3769000 -310.722 176.738 101.53 182.801 -142.311 203.726 32.5081 141.392 -181.351 PRESSAVG: 3769000 5.52345 19.1208 -11.9106 19.1208 -27.5897 -17.532 -11.9106 -17.532 16.8837 GPRESSAVG: 3769000 5.57911 19.2402 -11.7274 19.5762 -27.7594 -17.4731 -11.5894 -17.4539 16.7721 TIMING: 3769000 CPU: 9928.61, 0.00259718/step Wall: 9928.61, 0.00259718/step, 4.49528 hours remaining, 213.582031 MB of memory in use. ENERGY: 3769000 678.3926 1945.0429 1850.2082 114.6831 -212634.9389 17876.2342 0.0000 0.0000 34595.2332 -155575.1447 299.4936 -190170.3780 -155476.4734 299.6057 -246.0032 -211.4614 563380.9599 -1.7275 -1.8027 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3770000 WRITING COORDINATES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3770000 -226.073 -38.9616 -88.5815 -38.9604 -141.986 116.275 -88.5819 116.277 190.861 GPRESSURE: 3770000 -217.581 -19.237 -15.7993 -82.6093 -97.644 104.012 -99.3666 101.261 246.174 PRESSAVG: 3770000 -23.1149 27.4083 25.265 27.4083 28.1137 -6.63856 25.265 -6.63852 2.36465 GPRESSAVG: 3770000 -23.0796 27.4268 25.2895 27.2261 28.2419 -6.08079 25.3923 -7.13892 2.3381 TIMING: 3770000 CPU: 9931.46, 0.00284919/step Wall: 9931.46, 0.00284919/step, 4.93067 hours remaining, 213.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770000 637.3604 1894.1699 1834.8880 100.3583 -212978.9055 18126.2344 0.0000 0.0000 34707.2146 -155678.6800 300.4630 -190385.8946 -155580.4573 299.9661 -59.0660 -23.0167 561931.4854 2.4545 2.5001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3770000 PRESSURE: 3771000 -106.942 22.5289 -25.0624 22.5284 -181.424 54.164 -25.0612 54.1651 -252.091 GPRESSURE: 3771000 -55.1196 0.229686 58.6046 43.3561 -154.759 36.1496 -33.8724 -5.54673 -217.972 PRESSAVG: 3771000 42.4382 14.2687 13.0345 14.2687 -7.96476 -0.0947872 13.0344 -0.0948122 -39.2572 GPRESSAVG: 3771000 42.4872 14.4762 13.0201 14.3646 -8.18814 -0.323035 12.7806 -0.230294 -39.1562 TIMING: 3771000 CPU: 9934.05, 0.00259121/step Wall: 9934.05, 0.00259121/step, 4.48351 hours remaining, 213.652344 MB of memory in use. ENERGY: 3771000 657.6364 1842.7509 1834.3926 117.8854 -212700.6656 17839.7478 0.0000 0.0000 34413.5606 -155994.6919 297.9208 -190408.2525 -155905.9150 299.1045 -180.1525 -142.6168 561453.4916 -1.5946 -1.6190 PRESSURE: 3772000 -136.992 43.4681 -59.5285 43.4681 115.213 -51.74 -59.5276 -51.7392 -261.251 GPRESSURE: 3772000 -109.676 10.1908 -100.737 48.9875 90.6705 73.5918 -103.856 -99.63 -165.626 PRESSAVG: 3772000 2.32132 24.901 -5.81095 24.901 20.5808 -28.0781 -5.81093 -28.0781 -14.1012 GPRESSAVG: 3772000 2.30904 25.3989 -5.84482 24.8445 20.5401 -28.2033 -5.72406 -27.8083 -13.8419 TIMING: 3772000 CPU: 9936.63, 0.00257854/step Wall: 9936.63, 0.00257854/step, 4.46088 hours remaining, 213.652344 MB of memory in use. ENERGY: 3772000 616.6748 1948.6911 1830.3976 100.4291 -212963.6802 18004.9552 0.0000 0.0000 34372.3567 -156090.1756 297.5641 -190462.5324 -155986.7118 297.5441 -94.3434 -61.5441 562516.3984 2.9336 3.0024 LDB: ============= START OF LOAD BALANCING ============== 9940.77 LDB: ============== END OF LOAD BALANCING =============== 9940.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9940.77 LDB: ============= START OF LOAD BALANCING ============== 9941.03 LDB: Largest compute 5796 load 0.024216 is 20.1% of average load 0.120273 LDB: Average compute 0.001359 is 1.1% of average load 0.120273 LDB: TIME 9941.03 LOAD: AVG 0.120273 MAX 0.165341 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 9941.03 LOAD: AVG 0.120273 MAX 0.165341 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 9941.03 LOAD: AVG 0.120273 MAX 0.165341 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: ============== END OF LOAD BALANCING =============== 9941.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9941.04 PRESSURE: 3773000 154.311 137.186 -53.9597 137.186 -17.8776 96.9764 -53.9599 96.9758 -81.623 GPRESSURE: 3773000 168.972 204.015 -75.1217 88.3087 44.6516 80.2742 -8.43611 100.878 -58.9276 PRESSAVG: 3773000 -2.78167 6.4149 24.6216 6.41488 19.4907 8.16229 24.6216 8.1623 -12.3166 GPRESSAVG: 3773000 -2.5541 5.82301 24.1478 6.08982 19.8199 8.74548 24.8905 7.77063 -12.4894 TIMING: 3773000 CPU: 9939.23, 0.00259969/step Wall: 9939.23, 0.00259969/step, 4.49674 hours remaining, 210.757812 MB of memory in use. ENERGY: 3773000 642.5460 1929.5156 1859.1612 101.6836 -213366.6133 18335.6310 0.0000 0.0000 34521.7221 -155976.3538 298.8572 -190498.0760 -155886.4638 297.9423 18.2700 51.5653 561108.0538 1.4642 1.5921 PRESSURE: 3774000 -205.334 108.056 -88.0813 108.056 -181.764 -14.4146 -88.0812 -14.4142 11.5088 GPRESSURE: 3774000 -177.316 131.537 -4.64211 119.9 -117.217 -4.04094 -158.577 -38.224 25.2161 PRESSAVG: 3774000 -9.10932 -11.382 24.6782 -11.382 16.9596 -12.6724 24.6782 -12.6724 9.92737 GPRESSAVG: 3774000 -9.25752 -11.3567 24.6582 -10.8121 17.1506 -13.0317 24.2637 -12.2689 10.1691 TIMING: 3774000 CPU: 9941.82, 0.00258692/step Wall: 9941.82, 0.00258692/step, 4.47393 hours remaining, 210.757812 MB of memory in use. ENERGY: 3774000 652.9258 1884.9238 1862.2616 105.5487 -213318.3318 18239.9081 0.0000 0.0000 34291.4223 -156281.3415 296.8635 -190572.7638 -156182.5484 297.9177 -125.1962 -89.7726 563143.9857 5.9259 6.0207 PRESSURE: 3775000 -3.56944 79.9915 -14.6253 79.992 -47.4304 -25.046 -14.6236 -25.0464 134.388 GPRESSURE: 3775000 -12.4346 -72.7115 -116.914 164.706 40.8597 27.7075 86.1802 70.1275 167.497 PRESSAVG: 3775000 21.7607 -1.89524 13.2537 -1.89526 -31.1267 -27.1 13.2537 -27.1 28.9662 GPRESSAVG: 3775000 21.9735 -1.45743 13.778 -2.28981 -31.0616 -26.9539 13.3706 -27.0548 28.8015 TIMING: 3775000 CPU: 9944.41, 0.0025924/step Wall: 9944.41, 0.0025924/step, 4.48268 hours remaining, 210.757812 MB of memory in use. ENERGY: 3775000 660.8499 1904.0006 1863.4341 99.6428 -213449.2568 18359.3882 0.0000 0.0000 34336.4457 -156225.4954 297.2532 -190561.9411 -156129.8325 297.5779 27.7960 65.3073 560481.5769 6.5334 6.5711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3775000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3775000 WRITING COORDINATES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3776000 30.0964 35.8205 -3.91344 35.8205 -30.5219 -167.052 -3.91283 -167.052 -72.7577 GPRESSURE: 3776000 80.5576 -51.6122 -27.3906 55.5988 10.5112 -224.015 -47.1491 -161.185 -66.2475 PRESSAVG: 3776000 20.3884 -7.17706 -22.0952 -7.17707 17.6696 -16.3927 -22.0953 -16.3927 -32.6944 GPRESSAVG: 3776000 20.294 -7.75454 -22.0548 -6.96579 17.6513 -16.7288 -21.95 -16.4809 -32.5119 TIMING: 3776000 CPU: 9947.06, 0.00265042/step Wall: 9947.06, 0.00265042/step, 4.58229 hours remaining, 210.757812 MB of memory in use. ENERGY: 3776000 635.2079 1893.5180 1869.2572 105.1256 -212749.3624 18024.0085 0.0000 0.0000 34254.7720 -155967.4732 296.5462 -190222.2452 -155880.0218 298.5375 -24.3944 8.2738 562043.8618 1.7879 1.8111 LDB: ============= START OF LOAD BALANCING ============== 9951.2 LDB: ============== END OF LOAD BALANCING =============== 9951.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9951.2 LDB: ============= START OF LOAD BALANCING ============== 9951.46 LDB: Largest compute 5797 load 0.023382 is 19.4% of average load 0.120275 LDB: Average compute 0.001353 is 1.1% of average load 0.120275 LDB: TIME 9951.46 LOAD: AVG 0.120275 MAX 0.165001 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 9951.46 LOAD: AVG 0.120275 MAX 0.165001 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 9951.46 LOAD: AVG 0.120275 MAX 0.165001 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 9951.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9951.47 PRESSURE: 3777000 -187.319 -193.705 -55.7285 -193.704 -323.665 -21.2584 -55.73 -21.2569 -39.6064 GPRESSURE: 3777000 -161.156 -194.092 -22.9111 -170.931 -312.732 52.519 -44.9202 -100.918 30.6883 PRESSAVG: 3777000 8.25493 -10.6486 20.6119 -10.6487 -29.3316 -0.780235 20.6119 -0.780238 24.5225 GPRESSAVG: 3777000 8.08359 -10.2123 20.688 -10.5952 -29.0516 -0.33979 20.4412 -0.960777 24.6434 TIMING: 3777000 CPU: 9949.66, 0.00259972/step Wall: 9949.66, 0.00259972/step, 4.49391 hours remaining, 211.785156 MB of memory in use. ENERGY: 3777000 645.2491 1812.8076 1854.2839 109.9770 -212869.0754 18067.3606 0.0000 0.0000 34419.4323 -155959.9648 297.9717 -190379.3971 -155864.5914 298.8170 -183.5301 -147.7332 563834.7340 1.1486 1.2252 PRESSURE: 3778000 -49.6483 56.9837 124.412 56.985 -85.4079 13.5464 124.413 13.547 -156.661 GPRESSURE: 3778000 -28.5206 26.9982 149.842 -25.3382 -37.8844 75.201 129.577 -62.83 -117.134 PRESSAVG: 3778000 -5.72935 5.9114 -3.27607 5.9114 2.65892 -36.7497 -3.27608 -36.7498 13.6773 GPRESSAVG: 3778000 -5.66523 5.88242 -3.27391 5.59986 2.73371 -36.786 -3.29306 -36.7552 13.548 TIMING: 3778000 CPU: 9952.25, 0.0025878/step Wall: 9952.25, 0.0025878/step, 4.47258 hours remaining, 211.785156 MB of memory in use. ENERGY: 3778000 656.6248 1849.6003 1842.6852 105.2906 -212785.8841 18029.9748 0.0000 0.0000 34583.8049 -155717.9035 299.3947 -190301.7084 -155621.6922 298.8673 -97.2389 -61.1796 562593.9094 3.5356 3.5388 PRESSURE: 3779000 -224.454 160.428 89.7989 160.428 -187.287 29.8007 89.7992 29.8007 75.5846 GPRESSURE: 3779000 -178.61 126.946 68.4132 106.037 -188.818 100.391 115.672 32.5981 139.704 PRESSAVG: 3779000 -52.1288 -5.98792 19.6113 -5.98791 7.42829 -1.04013 19.6113 -1.04018 25.4219 GPRESSAVG: 3779000 -52.1153 -6.34706 19.7986 -5.70126 7.29233 -0.910912 19.7855 -1.04077 25.8137 TIMING: 3779000 CPU: 9954.83, 0.00258738/step Wall: 9954.83, 0.00258738/step, 4.47114 hours remaining, 211.785156 MB of memory in use. ENERGY: 3779000 683.1514 1880.2421 1827.7736 112.7188 -212732.5027 18087.8307 0.0000 0.0000 34532.3322 -155608.4540 298.9491 -190140.7862 -155514.8443 299.6017 -112.0522 -75.9084 563599.9059 -6.4262 -6.3364 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3780000 WRITING COORDINATES TO RESTART FILE AT STEP 3780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3780000 -0.022506 -22.8482 -94.7247 -22.8483 -90.2858 46.0187 -94.7251 46.0197 69.4495 GPRESSURE: 3780000 28.7512 -98.3315 -84.2975 17.8618 -91.7276 55.5441 -115.913 77.8838 136.466 PRESSAVG: 3780000 -16.8845 4.30341 8.35068 4.30339 21.7892 -0.695743 8.3507 -0.695739 4.42667 GPRESSAVG: 3780000 -17.1558 4.55936 7.78673 4.47905 21.7035 -0.991543 8.81966 -0.584121 4.46941 TIMING: 3780000 CPU: 9958.52, 0.00368476/step Wall: 9958.52, 0.00368476/step, 6.36644 hours remaining, 211.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780000 625.8334 1895.8271 1859.7654 120.7415 -212953.6076 18323.3279 0.0000 0.0000 34541.8251 -155586.2870 299.0312 -190128.1122 -155494.0701 299.6052 -6.9529 24.4967 562981.2129 3.1104 3.0057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3780000 WRITING VELOCITIES TO RESTART FILE AT STEP 3780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9962.69 LDB: ============== END OF LOAD BALANCING =============== 9962.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9962.69 LDB: ============= START OF LOAD BALANCING ============== 9962.95 LDB: Largest compute 5796 load 0.023530 is 19.6% of average load 0.120296 LDB: Average compute 0.001352 is 1.1% of average load 0.120296 LDB: TIME 9962.96 LOAD: AVG 0.120296 MAX 0.164707 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 9962.96 LOAD: AVG 0.120296 MAX 0.164707 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 9962.96 LOAD: AVG 0.120296 MAX 0.164707 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9962.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9962.96 PRESSURE: 3781000 -152.143 -52.4751 -0.146216 -52.4738 -63.3273 127.401 -0.146871 127.4 36.1268 GPRESSURE: 3781000 -147.973 -63.3524 -43.1939 33.8808 -11.058 170.856 25.116 74.0723 72.7752 PRESSAVG: 3781000 -49.9369 -4.24304 -22.0086 -4.24303 23.8957 11.5465 -22.0086 11.5465 25.0385 GPRESSAVG: 3781000 -49.6061 -3.75142 -21.6275 -4.6739 24.0174 11.3372 -22.1347 11.615 24.9209 TIMING: 3781000 CPU: 9961.15, 0.00263429/step Wall: 9961.15, 0.00263429/step, 4.55074 hours remaining, 211.648438 MB of memory in use. ENERGY: 3781000 637.4001 1906.1257 1840.5789 102.7849 -212404.3801 18102.0351 0.0000 0.0000 34796.5961 -155018.8592 301.2368 -189815.4553 -154918.1228 300.4051 -59.7811 -28.7521 564270.4087 -0.3342 -0.2226 PRESSURE: 3782000 -291.644 -114.58 -201.891 -114.58 -9.22168 -96.2811 -201.892 -96.2791 -352.78 GPRESSURE: 3782000 -226.641 -111.655 -252.233 -175.71 -13.795 -118.543 -63.9092 -158.758 -320.427 PRESSAVG: 3782000 -49.4939 24.5667 2.49793 24.5666 53.0819 24.2383 2.49791 24.2384 7.25433 GPRESSAVG: 3782000 -49.6221 24.6903 2.40505 24.1781 53.3104 24.5331 2.40473 24.0343 7.13476 TIMING: 3782000 CPU: 9963.74, 0.00258829/step Wall: 9963.74, 0.00258829/step, 4.47055 hours remaining, 211.648438 MB of memory in use. ENERGY: 3782000 606.8900 1854.0995 1827.8098 105.3421 -212178.5167 17656.3048 0.0000 0.0000 34733.0906 -155394.9799 300.6870 -190128.0705 -155285.7676 300.6096 -217.8818 -186.9544 561792.1012 3.6141 3.6077 PRESSURE: 3783000 -54.9582 -126.04 -1.14912 -126.039 23.7732 178.913 -1.14968 178.913 48.3313 GPRESSURE: 3783000 -24.4286 -147.521 3.77848 -133.912 82.4193 -1.15839 10.4143 214.409 64.2818 PRESSAVG: 3783000 -9.32163 -7.23524 -54.278 -7.23524 20.5715 14.7336 -54.278 14.7336 13.8254 GPRESSAVG: 3783000 -9.19358 -7.49203 -54.2247 -7.02466 20.3085 14.1562 -54.1578 15.3917 13.827 TIMING: 3783000 CPU: 9966.33, 0.0025892/step Wall: 9966.33, 0.0025892/step, 4.47141 hours remaining, 211.648438 MB of memory in use. ENERGY: 3783000 624.0331 1915.9356 1869.9829 109.3354 -212356.5603 18043.9946 0.0000 0.0000 34747.3357 -155045.9430 300.8104 -189793.2787 -154952.3436 300.7607 5.7154 40.7575 562488.7109 8.3584 8.3140 PRESSURE: 3784000 56.3205 -78.3838 -75.603 -78.3827 76.5072 45.3532 -75.604 45.3519 123.012 GPRESSURE: 3784000 83.0157 -39.8271 -82.7076 -107.235 136.844 55.6715 -84.5983 9.46969 147.337 PRESSAVG: 3784000 -31.1136 -30.2992 -14.4581 -30.2992 11.3839 -11.9497 -14.4582 -11.9497 9.50709 GPRESSAVG: 3784000 -31.0019 -30.532 -14.588 -29.7805 11.3542 -11.7408 -14.3754 -12.1654 9.36894 TIMING: 3784000 CPU: 9968.91, 0.00258374/step Wall: 9968.91, 0.00258374/step, 4.46126 hours remaining, 211.648438 MB of memory in use. ENERGY: 3784000 628.5487 1913.0479 1827.1275 105.6427 -212543.1877 18100.3438 0.0000 0.0000 34564.6679 -155403.8092 299.2290 -189968.4770 -155305.0910 300.8782 85.2800 122.3987 561292.0237 -3.4075 -3.4263 LDB: ============= START OF LOAD BALANCING ============== 9973.05 LDB: ============== END OF LOAD BALANCING =============== 9973.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9973.05 LDB: ============= START OF LOAD BALANCING ============== 9973.31 LDB: Largest compute 5797 load 0.024639 is 20.5% of average load 0.120252 LDB: Average compute 0.001354 is 1.1% of average load 0.120252 LDB: TIME 9973.32 LOAD: AVG 0.120252 MAX 0.165344 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 9973.32 LOAD: AVG 0.120252 MAX 0.165344 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.176 MB LDB: TIME 9973.32 LOAD: AVG 0.120252 MAX 0.165344 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.176 MB LDB: ============== END OF LOAD BALANCING =============== 9973.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9973.32 PRESSURE: 3785000 -68.9838 -63.4724 95.024 -63.4726 78.79 84.7528 95.0241 84.7524 -41.4919 GPRESSURE: 3785000 -31.5155 7.97932 -0.580576 -66.666 87.7611 103.702 145.935 45.2646 19.697 PRESSAVG: 3785000 19.0393 -0.0388387 -22.5151 -0.038835 8.09654 3.25042 -22.5151 3.2504 -18.0558 GPRESSAVG: 3785000 19.0946 -0.127556 -22.6623 -0.109788 8.10952 3.40412 -22.6233 3.04002 -17.8837 TIMING: 3785000 CPU: 9971.51, 0.00259679/step Wall: 9971.51, 0.00259679/step, 4.48306 hours remaining, 210.046875 MB of memory in use. ENERGY: 3785000 619.1360 1880.4990 1840.1589 103.6172 -212699.7139 18123.3197 0.0000 0.0000 34538.5224 -155594.4607 299.0026 -190132.9831 -155499.3130 299.6916 -10.5619 25.3142 562860.6118 3.0267 3.1068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3785000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3785000 WRITING COORDINATES TO RESTART FILE AT STEP 3785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3786000 -59.3621 2.04577 170.422 2.04608 -146.971 -20.3892 170.422 -20.3882 -103.496 GPRESSURE: 3786000 -62.1066 -77.017 199.938 40.4256 -59.6068 -31.1299 151.224 78.9452 -86.6886 PRESSAVG: 3786000 2.20334 -13.1552 3.54636 -13.1552 18.0834 -7.57385 3.54634 -7.57379 -15.4538 GPRESSAVG: 3786000 2.18477 -13.009 3.78329 -13.3557 18.3179 -7.53709 3.31743 -7.02178 -15.6167 TIMING: 3786000 CPU: 9974.12, 0.00260907/step Wall: 9974.12, 0.00260907/step, 4.50355 hours remaining, 210.246094 MB of memory in use. ENERGY: 3786000 643.0669 1892.9815 1868.6822 110.2158 -212262.4429 17926.0276 0.0000 0.0000 34799.0508 -155022.4181 301.2581 -189821.4689 -154924.0570 300.5887 -103.2765 -69.4673 563883.6444 1.6110 1.6287 PRESSURE: 3787000 75.4551 -92.0444 78.0385 -92.0429 -2.02492 5.92455 78.0371 5.92387 10.5008 GPRESSURE: 3787000 165.413 -70.0785 34.0665 -80.392 15.314 91.0926 49.4387 18.812 -2.3609 PRESSAVG: 3787000 -28.7586 0.810031 5.03084 0.810049 25.2794 -4.48868 5.03086 -4.48865 6.22913 GPRESSAVG: 3787000 -28.4124 1.04486 5.07501 0.385483 25.2068 -4.14081 5.1457 -5.14253 6.16215 TIMING: 3787000 CPU: 9976.71, 0.00259002/step Wall: 9976.71, 0.00259002/step, 4.46995 hours remaining, 210.246094 MB of memory in use. ENERGY: 3787000 590.1685 1914.8772 1852.7393 100.3044 -212868.8487 18206.3497 0.0000 0.0000 34612.1235 -155592.2860 299.6398 -190204.4095 -155497.1824 300.0018 27.9770 59.4552 562879.3366 0.9167 0.9855 PRESSURE: 3788000 0.390662 88.0827 226.714 88.0831 191.958 20.0234 226.714 20.0243 98.3743 GPRESSURE: 3788000 43.3871 107.544 193.795 63.8489 251.083 23.3773 170.12 -30.5707 82.4107 PRESSAVG: 3788000 18.1793 8.79495 9.87161 8.79495 14.0561 9.38979 9.87163 9.38973 -13.8568 GPRESSAVG: 3788000 17.9552 8.08201 9.72671 9.37959 13.8386 9.165 9.95172 9.74222 -13.4548 TIMING: 3788000 CPU: 9979.31, 0.002603/step Wall: 9979.31, 0.002603/step, 4.49161 hours remaining, 210.246094 MB of memory in use. ENERGY: 3788000 639.9128 1887.3849 1836.0278 102.8796 -212515.0207 18353.1138 0.0000 0.0000 34501.9580 -155193.7439 298.6861 -189695.7018 -155100.1815 300.2042 96.9076 125.6268 562781.2817 6.1262 6.1130 LDB: ============= START OF LOAD BALANCING ============== 9983.46 LDB: ============== END OF LOAD BALANCING =============== 9983.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9983.46 LDB: ============= START OF LOAD BALANCING ============== 9983.72 LDB: Largest compute 5797 load 0.024770 is 20.6% of average load 0.120233 LDB: Average compute 0.001354 is 1.1% of average load 0.120233 LDB: TIME 9983.72 LOAD: AVG 0.120233 MAX 0.167785 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 9983.72 LOAD: AVG 0.120233 MAX 0.167785 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: TIME 9983.72 LOAD: AVG 0.120233 MAX 0.167785 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: ============== END OF LOAD BALANCING =============== 9983.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9983.73 PRESSURE: 3789000 -242.002 -56.7386 -45.6684 -56.7394 -25.6241 -245.414 -45.6679 -245.416 129.019 GPRESSURE: 3789000 -240.423 -153.093 -49.6866 -18.7247 53.8106 -233.944 -85.4761 -166.708 133.463 PRESSAVG: 3789000 4.0067 -1.45591 -22.089 -1.45592 0.64862 41.1919 -22.0889 41.1919 6.98272 GPRESSAVG: 3789000 3.93603 -1.02347 -22.4672 -1.98527 0.710098 40.7001 -22.0608 41.2224 7.06584 TIMING: 3789000 CPU: 9981.93, 0.0026149/step Wall: 9981.93, 0.0026149/step, 4.51143 hours remaining, 212.039062 MB of memory in use. ENERGY: 3789000 642.8352 1896.5032 1855.7777 114.0923 -212702.2114 17995.1581 0.0000 0.0000 34663.9213 -155533.9236 300.0882 -190197.8449 -155441.9209 299.8053 -46.2023 -17.7162 562741.0243 3.8793 3.9040 PRESSURE: 3790000 102.48 -86.9261 -221.853 -86.9263 40.2211 -81.0245 -221.852 -81.0242 225.534 GPRESSURE: 3790000 194.468 -155.446 -197.69 -95.2771 33.7641 56.175 -237.926 -130.833 235.747 PRESSAVG: 3790000 -25.4919 8.42744 -21.3237 8.42744 36.2007 0.414222 -21.3238 0.414249 -11.3179 GPRESSAVG: 3790000 -25.4062 8.60538 -20.8449 8.68658 36.0447 0.884087 -21.517 0.212939 -10.9228 TIMING: 3790000 CPU: 9984.53, 0.00260157/step Wall: 9984.53, 0.00260157/step, 4.4877 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790000 620.6090 1860.1166 1849.9136 93.2730 -213362.2256 18482.1594 0.0000 0.0000 34689.1527 -155767.0013 300.3067 -190456.1540 -155669.7049 298.9245 122.7450 154.6599 562087.7839 -0.2030 -0.0948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3790000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3790000 WRITING COORDINATES TO RESTART FILE AT STEP 3790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3791000 -25.6187 57.6412 -45.1541 57.6422 -159.474 86.5369 -45.1553 86.536 -235.66 GPRESSURE: 3791000 13.0131 78.4376 -125.288 10.531 -169.591 150.988 61.6176 25.233 -172.659 PRESSAVG: 3791000 10.9372 -7.06135 -8.26509 -7.06137 -22.7876 31.9518 -8.26508 31.9518 2.52789 GPRESSAVG: 3791000 11.044 -7.20237 -8.71811 -7.08564 -22.3654 32.2276 -8.13986 32.0876 2.38286 TIMING: 3791000 CPU: 9987.19, 0.00266084/step Wall: 9987.19, 0.00266084/step, 4.58921 hours remaining, 212.039062 MB of memory in use. ENERGY: 3791000 620.7020 1926.7327 1839.5701 102.8676 -212624.8438 17922.1853 0.0000 0.0000 34629.0778 -155583.7083 299.7866 -190212.7861 -155485.8743 299.4269 -140.2508 -109.7457 562750.3818 -3.1075 -2.9795 PRESSURE: 3792000 -91.396 -97.5696 -84.4606 -97.5706 17.3118 12.8429 -84.4601 12.8435 -151.841 GPRESSURE: 3792000 -9.50919 -110.032 -70.4226 -114.95 -14.0833 -9.46573 -31.1381 30.3265 -104.898 PRESSAVG: 3792000 58.4364 -1.80842 -4.16929 -1.80842 -29.7425 10.2022 -4.1693 10.2022 -17.4381 GPRESSAVG: 3792000 58.5586 -1.91829 -3.91979 -1.65089 -29.9946 9.8803 -4.17067 9.88688 -17.4739 TIMING: 3792000 CPU: 9989.79, 0.00259698/step Wall: 9989.79, 0.00259698/step, 4.47834 hours remaining, 212.039062 MB of memory in use. ENERGY: 3792000 595.0908 1905.0170 1863.0550 105.9633 -212847.9991 18107.6623 0.0000 0.0000 34511.3561 -155759.8547 298.7675 -190271.2107 -155670.3065 298.8687 -75.3085 -42.8301 562312.9116 3.7519 3.6967 LDB: ============= START OF LOAD BALANCING ============== 9993.93 LDB: ============== END OF LOAD BALANCING =============== 9993.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9993.93 LDB: ============= START OF LOAD BALANCING ============== 9994.19 LDB: Largest compute 5797 load 0.024146 is 20.1% of average load 0.120361 LDB: Average compute 0.001352 is 1.1% of average load 0.120361 LDB: TIME 9994.19 LOAD: AVG 0.120361 MAX 0.169227 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 9994.19 LOAD: AVG 0.120361 MAX 0.169227 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 9994.2 LOAD: AVG 0.120361 MAX 0.169227 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 9994.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9994.2 PRESSURE: 3793000 -37.5435 91.5248 -34.7541 91.5248 32.0332 39.187 -34.7554 39.1865 -105.89 GPRESSURE: 3793000 -42.0119 81.0547 15.7603 25.1815 95.3876 31.4034 -78.5199 37.8566 -62.2465 PRESSAVG: 3793000 10.9528 20.864 -42.2185 20.864 -21.3035 -1.10727 -42.2185 -1.10731 17.9371 GPRESSAVG: 3793000 10.6561 21.3457 -42.3089 20.3384 -21.1149 -0.862033 -42.139 -0.946571 18.1197 TIMING: 3793000 CPU: 9992.4, 0.00261063/step Wall: 9992.4, 0.00261063/step, 4.50117 hours remaining, 211.839844 MB of memory in use. ENERGY: 3793000 644.4809 1928.1782 1862.5420 116.3220 -212640.7902 18081.9427 0.0000 0.0000 34458.2562 -155549.0681 298.3078 -190007.3243 -155454.7716 299.2077 -37.1334 -2.9570 561838.4192 2.5288 2.5537 PRESSURE: 3794000 -114.352 81.0849 -157.628 81.0848 -152.391 -69.8739 -157.63 -69.8752 34.388 GPRESSURE: 3794000 -50.4682 47.1228 -183.489 90.0892 -110.016 1.12386 -157.009 -132.771 29.3956 PRESSAVG: 3794000 -7.43109 18.706 -15.2531 18.706 -1.54062 6.35574 -15.2531 6.35573 12.2227 GPRESSAVG: 3794000 -6.94935 18.1049 -15.1737 19.3217 -1.72242 6.5333 -15.5387 6.64666 11.8892 TIMING: 3794000 CPU: 9994.98, 0.00258603/step Wall: 9994.98, 0.00258603/step, 4.45803 hours remaining, 212.039062 MB of memory in use. ENERGY: 3794000 650.5900 1841.6388 1838.5282 108.8613 -212609.0528 17996.1837 0.0000 0.0000 34491.6206 -155681.6304 298.5966 -190173.2509 -155589.0493 299.0044 -77.4517 -43.6962 562293.3732 1.0836 1.0725 PRESSURE: 3795000 -16.5033 88.6867 111.635 88.6867 50.6385 -7.69826 111.635 -7.69781 -86.8024 GPRESSURE: 3795000 14.7974 152.852 107.743 -23.039 39.6392 -42.8288 120.831 42.0328 -4.32681 PRESSAVG: 3795000 1.57898 10.8283 -26.2206 10.8282 -2.59886 1.3694 -26.2207 1.36936 10.654 GPRESSAVG: 3795000 1.62922 10.9871 -26.0575 10.7867 -2.66835 0.744171 -26.0409 1.20586 10.6241 TIMING: 3795000 CPU: 9997.57, 0.00259032/step Wall: 9997.57, 0.00259032/step, 4.4647 hours remaining, 212.039062 MB of memory in use. ENERGY: 3795000 654.9258 1869.7040 1856.4203 103.9406 -212929.0757 18114.0504 0.0000 0.0000 34639.3502 -155690.6845 299.8755 -190330.0347 -155595.3900 299.5815 -17.5558 16.7033 562181.2633 3.2114 3.1950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3795000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3795000 WRITING COORDINATES TO RESTART FILE AT STEP 3795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3796000 -278.626 -24.9686 -79.1155 -24.9695 -149.684 -125.55 -79.115 -125.55 70.8101 GPRESSURE: 3796000 -217.634 35.3087 -110.599 -52.9548 -115.18 -190.894 -90.0772 -82.1595 58.7506 PRESSAVG: 3796000 47.6187 -8.1821 6.21891 -8.18207 8.41947 3.70483 6.21891 3.70479 -59.2986 GPRESSAVG: 3796000 47.5512 -8.63536 6.0487 -8.24171 8.49034 4.55255 6.16307 3.30557 -59.2982 TIMING: 3796000 CPU: 10000.2, 0.0026246/step Wall: 10000.2, 0.0026246/step, 4.52306 hours remaining, 212.039062 MB of memory in use. ENERGY: 3796000 630.4418 1844.2890 1846.3477 106.8849 -212818.6411 18042.9799 0.0000 0.0000 34678.1397 -155669.5581 300.2113 -190347.6979 -155573.9859 299.4519 -119.1668 -91.3546 563027.0463 -1.0868 -1.0856 LDB: ============= START OF LOAD BALANCING ============== 10004.3 LDB: ============== END OF LOAD BALANCING =============== 10004.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10004.3 LDB: ============= START OF LOAD BALANCING ============== 10004.6 LDB: Largest compute 5797 load 0.023893 is 19.9% of average load 0.120329 LDB: Average compute 0.001352 is 1.1% of average load 0.120329 LDB: TIME 10004.6 LOAD: AVG 0.120329 MAX 0.167383 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 10004.6 LOAD: AVG 0.120329 MAX 0.167383 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 10004.6 LOAD: AVG 0.120329 MAX 0.167383 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 10004.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10004.6 PRESSURE: 3797000 162.227 -81.761 -122.939 -81.7607 -40.4196 -276.43 -122.94 -276.429 -210.159 GPRESSURE: 3797000 212.645 -98.5097 -179.539 -36.3492 -33.1734 -287.897 -34.4119 -227.195 -168.386 PRESSAVG: 3797000 -9.50854 12.2048 2.17521 12.2048 33.8645 10.5269 2.17523 10.527 0.182846 GPRESSAVG: 3797000 -9.32291 12.6584 2.30143 11.9763 33.6563 9.86558 1.96004 10.8479 0.106294 TIMING: 3797000 CPU: 10002.8, 0.00261199/step Wall: 10002.8, 0.00261199/step, 4.50061 hours remaining, 212.609375 MB of memory in use. ENERGY: 3797000 645.8822 1883.4023 1881.0653 113.5612 -212977.4192 18191.4460 0.0000 0.0000 34670.9746 -155591.0876 300.1493 -190262.0622 -155494.3421 299.3500 -29.4506 3.6950 561680.2809 8.1796 8.1466 PRESSURE: 3798000 -118.107 73.6822 -78.4753 73.6807 -200.667 -30.3529 -78.4756 -30.3538 -165.866 GPRESSURE: 3798000 8.33833 3.50172 -104.673 134.309 -180.735 -21.3142 -15.3817 -48.396 -206.325 PRESSAVG: 3798000 -2.31057 9.02853 -13.2991 9.0285 28.9674 -25.1583 -13.2992 -25.1583 -29.5574 GPRESSAVG: 3798000 -2.43271 8.69506 -13.6732 8.87774 28.8626 -24.9663 -13.0144 -24.9431 -29.6079 TIMING: 3798000 CPU: 10005.4, 0.00259169/step Wall: 10005.4, 0.00259169/step, 4.46491 hours remaining, 212.812500 MB of memory in use. ENERGY: 3798000 686.8407 1887.6282 1850.5875 101.4820 -212669.8692 18046.5655 0.0000 0.0000 34628.0030 -155468.7624 299.7773 -190096.7654 -155374.8316 299.7141 -161.5469 -126.2404 562331.7745 -0.9669 -1.0593 PRESSURE: 3799000 -144.291 -96.5452 -62.5618 -96.5454 16.1504 97.3493 -62.5625 97.3498 74.34 GPRESSURE: 3799000 -43.1832 -174.925 17.0798 -119.105 -6.81427 49.3409 -74.5157 106.937 84.7486 PRESSAVG: 3799000 -1.04254 2.97545 -15.4321 2.97541 16.9946 15.7538 -15.432 15.7539 -12.0601 GPRESSAVG: 3799000 -1.3105 3.22195 -15.3997 2.52845 17.1274 15.5205 -15.8132 15.5046 -11.9093 TIMING: 3799000 CPU: 10008, 0.00259059/step Wall: 10008, 0.00259059/step, 4.46229 hours remaining, 212.812500 MB of memory in use. ENERGY: 3799000 596.5069 1895.2592 1846.6916 95.8402 -212781.4366 18102.6893 0.0000 0.0000 34525.2530 -155719.1963 298.8878 -190244.4493 -155633.2092 299.4192 -17.9337 11.5837 561468.5846 1.2973 1.3025 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3800000 WRITING COORDINATES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3800000 138.215 -131.217 3.44892 -131.217 128.908 -60.2808 3.44962 -60.2811 -49.3938 GPRESSURE: 3800000 128.327 -153.321 77.8991 -161.118 164.46 -95.6656 -53.4613 -6.058 20.6144 PRESSAVG: 3800000 -5.03122 -5.07439 -18.7122 -5.0744 5.39025 -0.192532 -18.7122 -0.192512 7.29786 GPRESSAVG: 3800000 -4.91329 -5.08189 -18.7815 -5.13178 5.37057 -0.183765 -18.7983 0.0673654 7.19279 TIMING: 3800000 CPU: 10010.8, 0.00276816/step Wall: 10010.8, 0.00276816/step, 4.76738 hours remaining, 212.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800000 628.1102 1920.3901 1859.4837 107.4483 -213183.4449 18358.9581 0.0000 0.0000 34502.4063 -155806.6481 298.6900 -190309.0544 -155711.6138 298.8398 72.5762 104.4673 562721.8685 2.5523 2.5500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800000 LDB: ============= START OF LOAD BALANCING ============== 10014.9 LDB: ============== END OF LOAD BALANCING =============== 10014.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10014.9 LDB: ============= START OF LOAD BALANCING ============== 10015.2 LDB: Largest compute 5797 load 0.024044 is 20.0% of average load 0.120440 LDB: Average compute 0.001348 is 1.1% of average load 0.120440 LDB: TIME 10015.2 LOAD: AVG 0.12044 MAX 0.164683 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.359 MB LDB: TIME 10015.2 LOAD: AVG 0.12044 MAX 0.164683 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 10015.2 LOAD: AVG 0.12044 MAX 0.164683 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 10015.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10015.2 PRESSURE: 3801000 -279.524 108.752 57.0901 108.752 -390.72 -147.74 57.0906 -147.739 -115.152 GPRESSURE: 3801000 -219.711 26.209 61.1971 107.356 -379.806 -228.672 4.40942 -79.7837 -81.6762 PRESSAVG: 3801000 5.34304 -2.69512 0.25196 -2.6951 10.6666 -16.2511 0.251976 -16.2511 -5.22272 GPRESSAVG: 3801000 5.5789 -2.90291 0.420304 -2.59999 10.7614 -15.936 0.641599 -16.3912 -5.23415 TIMING: 3801000 CPU: 10013.4, 0.00260966/step Wall: 10013.4, 0.00260966/step, 4.49369 hours remaining, 210.359375 MB of memory in use. ENERGY: 3801000 674.1351 1889.3821 1847.5603 120.0373 -212575.8304 17882.4815 0.0000 0.0000 34522.3388 -155639.8953 298.8625 -190162.2341 -155551.2772 299.7537 -261.7987 -227.0645 562226.3293 3.5956 3.7020 PRESSURE: 3802000 60.1922 94.9403 120.424 94.9405 45.9715 -28.2662 120.423 -28.2686 -301.827 GPRESSURE: 3802000 98.4432 47.332 28.6208 137.239 47.9145 -31.5288 137.241 -62.6528 -241.918 PRESSAVG: 3802000 -2.71096 -10.293 15.4465 -10.293 -0.0989406 -14.1655 15.4465 -14.1655 7.87134 GPRESSAVG: 3802000 -2.92411 -10.5197 15.4004 -10.5223 -0.199684 -14.4788 15.5122 -14.0276 7.85998 TIMING: 3802000 CPU: 10016, 0.00258306/step Wall: 10016, 0.00258306/step, 4.44718 hours remaining, 210.359375 MB of memory in use. ENERGY: 3802000 633.1185 1870.7650 1908.4022 117.7298 -212686.5261 18205.1013 0.0000 0.0000 34498.2694 -155453.1397 298.6542 -189951.4092 -155351.7719 299.9934 -65.2211 -31.8533 562534.0115 1.6871 1.5787 PRESSURE: 3803000 -256.473 33.3873 -42.9321 33.3875 -200.755 -60.9227 -42.9318 -60.9225 55.6535 GPRESSURE: 3803000 -225.124 29.861 -149.359 32.7197 -160.394 -186.41 0.0833109 1.95661 67.0227 PRESSAVG: 3803000 3.90268 7.87919 -13.5561 7.87919 -23.2462 -19.0595 -13.5561 -19.0595 5.1878 GPRESSAVG: 3803000 3.97267 7.93832 -13.604 8.20426 -23.0801 -19.3761 -13.2794 -19.0286 5.14604 TIMING: 3803000 CPU: 10018.5, 0.00258725/step Wall: 10018.5, 0.00258725/step, 4.45367 hours remaining, 210.359375 MB of memory in use. ENERGY: 3803000 624.7692 1860.3703 1862.7416 101.6577 -212427.9889 17970.1832 0.0000 0.0000 34751.1837 -155257.0832 300.8437 -190008.2669 -155168.7412 299.9424 -133.8581 -106.1652 563993.0087 -4.7186 -4.6538 PRESSURE: 3804000 43.8035 124.128 71.3372 124.129 -363.366 41.2592 71.3369 41.2589 -162.775 GPRESSURE: 3804000 41.1654 131.368 72.6876 87.1262 -294.012 141.865 6.74768 -17.2661 -125.528 PRESSAVG: 3804000 -34.7809 4.00858 -20.5718 4.00856 20.2774 -15.0351 -20.5717 -15.0351 24.9112 GPRESSAVG: 3804000 -34.8107 4.18165 -20.6482 3.71393 20.1395 -14.3916 -20.7161 -15.4951 25.0014 TIMING: 3804000 CPU: 10021.1, 0.00257962/step Wall: 10021.1, 0.00257962/step, 4.43981 hours remaining, 210.359375 MB of memory in use. ENERGY: 3804000 626.7583 1905.2357 1906.6721 116.9519 -212941.1844 18054.9544 0.0000 0.0000 34781.1118 -155549.5002 301.1028 -190330.6120 -155454.7448 299.8055 -160.7793 -126.1249 563304.6228 3.4693 3.4434 LDB: ============= START OF LOAD BALANCING ============== 10025.3 LDB: ============== END OF LOAD BALANCING =============== 10025.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10025.3 LDB: ============= START OF LOAD BALANCING ============== 10025.5 LDB: Largest compute 5797 load 0.022696 is 18.9% of average load 0.120303 LDB: Average compute 0.001347 is 1.1% of average load 0.120303 LDB: TIME 10025.5 LOAD: AVG 0.120303 MAX 0.164231 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.621 MB LDB: TIME 10025.5 LOAD: AVG 0.120303 MAX 0.164231 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.695 MB LDB: TIME 10025.5 LOAD: AVG 0.120303 MAX 0.164231 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10025.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10025.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3805000 WRITING COORDINATES TO RESTART FILE AT STEP 3805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3805000 -132.076 -49.3364 -12.5117 -49.3365 -1.91527 -13.8535 -12.5124 -13.8534 -110.068 GPRESSURE: 3805000 6.64093 -64.0017 -12.974 -83.0734 -43.6341 48.8256 -16.5514 -108.816 -99.0494 PRESSAVG: 3805000 -21.7943 -2.87847 16.5321 -2.87848 7.91698 1.7393 16.5321 1.73927 -4.57293 GPRESSAVG: 3805000 -21.8395 -3.10819 16.2994 -2.75982 8.17132 1.42903 16.7386 2.07997 -4.69788 TIMING: 3805000 CPU: 10023.8, 0.00270739/step Wall: 10023.8, 0.00270739/step, 4.65897 hours remaining, 213.582031 MB of memory in use. ENERGY: 3805000 668.8638 1921.4142 1847.5615 106.4026 -212880.5176 18052.0584 0.0000 0.0000 34674.1248 -155610.0922 300.1766 -190284.2170 -155507.2108 299.3482 -81.3530 -45.3475 563595.2367 -6.1501 -6.1220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3805000 PRESSURE: 3806000 -30.1081 -64.3027 -87.0332 -64.3032 -27.1365 -65.1188 -87.0336 -65.1186 -213.418 GPRESSURE: 3806000 -35.933 -78.6348 -46.0902 -33.479 27.9021 -145.082 -100.88 -101.805 -168.467 PRESSAVG: 3806000 0.164201 16.534 1.66458 16.534 -11.806 -10.9236 1.66459 -10.9236 8.69162 GPRESSAVG: 3806000 0.500253 16.7832 2.26601 16.2641 -12.0057 -11.3748 1.73028 -10.8809 8.71375 TIMING: 3806000 CPU: 10026.4, 0.00259355/step Wall: 10026.4, 0.00259355/step, 4.46234 hours remaining, 213.582031 MB of memory in use. ENERGY: 3806000 636.1965 1880.5953 1855.3142 116.1973 -212981.0956 18169.3973 0.0000 0.0000 34653.1781 -155670.2169 299.9952 -190323.3950 -155568.1951 299.5526 -90.2208 -58.8327 563660.6127 -0.9834 -0.9306 PRESSURE: 3807000 -96.7122 -48.7935 -46.5 -48.7942 -474.653 8.13829 -46.5002 8.13534 -228.407 GPRESSURE: 3807000 -107.047 -4.24314 -77.7543 32.5626 -479.003 21.9838 -56.6979 42.8672 -116.795 PRESSAVG: 3807000 5.14265 11.7259 -4.76334 11.7259 2.26522 -6.32062 -4.76337 -6.32056 -5.63511 GPRESSAVG: 3807000 5.16593 11.5033 -4.8948 11.7841 2.59131 -5.60612 -5.12089 -6.43379 -5.8499 TIMING: 3807000 CPU: 10029, 0.00258689/step Wall: 10029, 0.00258689/step, 4.45016 hours remaining, 213.582031 MB of memory in use. ENERGY: 3807000 643.4467 1900.7066 1829.7306 121.0433 -212727.6617 17872.3012 0.0000 0.0000 34587.2265 -155773.2069 299.4243 -190360.4333 -155677.3338 298.6030 -266.5908 -234.2816 563850.5490 0.5909 0.6358 PRESSURE: 3808000 -148.72 -23.9265 -35.6294 -23.9279 -105.253 105.091 -35.6316 105.09 -155.657 GPRESSURE: 3808000 -120.637 8.73446 -27.5555 -27.5212 -56.3505 58.2001 -72.1445 73.3442 -151.1 PRESSAVG: 3808000 -10.536 -30.3578 -14.9651 -30.3578 -19.6575 -21.7543 -14.9651 -21.7543 26.7491 GPRESSAVG: 3808000 -10.3945 -30.7233 -15.066 -30.0548 -19.9829 -22.0251 -14.9407 -21.2324 27.0572 TIMING: 3808000 CPU: 10031.6, 0.00259244/step Wall: 10031.6, 0.00259244/step, 4.45899 hours remaining, 213.582031 MB of memory in use. ENERGY: 3808000 670.5211 1934.2758 1837.0293 116.7342 -212847.6053 17882.6454 0.0000 0.0000 34595.7596 -155810.6399 299.4981 -190406.3995 -155712.7547 298.9738 -136.5434 -109.3626 560060.3929 -1.1481 -1.1067 LDB: ============= START OF LOAD BALANCING ============== 10035.7 LDB: ============== END OF LOAD BALANCING =============== 10035.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10035.7 LDB: ============= START OF LOAD BALANCING ============== 10036 LDB: Largest compute 5797 load 0.023332 is 19.4% of average load 0.120374 LDB: Average compute 0.001342 is 1.1% of average load 0.120374 LDB: TIME 10036 LOAD: AVG 0.120374 MAX 0.166092 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 10036 LOAD: AVG 0.120374 MAX 0.166092 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: TIME 10036 LOAD: AVG 0.120374 MAX 0.166092 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: ============== END OF LOAD BALANCING =============== 10036 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10036 PRESSURE: 3809000 -244.277 -145.204 66.039 -145.204 70.9815 61.0775 66.0393 61.0777 97.7134 GPRESSURE: 3809000 -230.79 -123.957 37.122 -222.153 140.649 35.4835 119.958 23.6333 111.416 PRESSAVG: 3809000 -21.8128 -32.7981 -19.293 -32.7981 12.1869 29.7881 -19.293 29.7881 13.3419 GPRESSAVG: 3809000 -21.8794 -32.1917 -19.0647 -33.5495 12.3787 29.6126 -19.4245 29.4817 13.1302 TIMING: 3809000 CPU: 10034.2, 0.00259347/step Wall: 10034.2, 0.00259347/step, 4.46005 hours remaining, 210.757812 MB of memory in use. ENERGY: 3809000 668.5570 1887.1648 1866.9980 110.6242 -212657.0710 18183.2235 0.0000 0.0000 34775.0887 -155165.4149 301.0506 -189940.5036 -155067.1713 299.4595 -25.1939 7.0915 562904.6688 1.2387 1.2098 PRESSURE: 3810000 -77.7334 117.628 -22.9236 117.627 -49.9153 -8.95182 -22.923 -8.95214 -38.4955 GPRESSURE: 3810000 -44.8007 64.2549 -29.1679 156.569 -13.5946 -65.136 -122.922 -60.3512 -16.3673 PRESSAVG: 3810000 -9.20924 -11.0982 5.71272 -11.0982 26.3219 42.2622 5.71274 42.2621 -18.9104 GPRESSAVG: 3810000 -9.28268 -11.4522 5.50998 -10.9662 26.088 42.4537 5.87398 42.496 -18.8533 TIMING: 3810000 CPU: 10036.8, 0.00258739/step Wall: 10036.8, 0.00258739/step, 4.44888 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810000 638.8748 1928.5671 1853.1727 94.3805 -212685.5929 17950.2165 0.0000 0.0000 34667.3795 -155553.0017 300.1182 -190220.3812 -155454.9411 299.7862 -55.3814 -24.9209 563155.0560 -0.5992 -0.6827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3810000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3810000 WRITING COORDINATES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3811000 44.2999 63.8722 121.955 63.872 88.8177 -4.04385 121.956 -4.04406 -2.80066 GPRESSURE: 3811000 75.2369 41.9368 142.091 56.6829 145.914 60.4329 129.303 -25.2784 4.17784 PRESSAVG: 3811000 -6.02678 18.9166 -27.6083 18.9166 12.3072 -6.39174 -27.6083 -6.39169 -10.4887 GPRESSAVG: 3811000 -5.93496 19.0347 -27.7395 18.9101 12.4454 -6.75878 -27.4289 -6.49029 -10.3103 TIMING: 3811000 CPU: 10039.4, 0.00262085/step Wall: 10039.4, 0.00262085/step, 4.50568 hours remaining, 210.882812 MB of memory in use. ENERGY: 3811000 631.4271 1900.1257 1835.0614 115.2482 -212975.9621 18179.7453 0.0000 0.0000 34460.4024 -155853.9520 298.3264 -190314.3544 -155756.9390 299.6937 43.4390 75.1095 561204.2521 -1.4028 -1.2666 PRESSURE: 3812000 -86.3831 -1.81656 -152.952 -1.81532 33.7539 183.039 -152.953 183.039 36.888 GPRESSURE: 3812000 -40.2276 -39.1416 -124.717 15.8819 77.514 259.762 -65.8414 164.99 37.6146 PRESSAVG: 3812000 10.6077 17.8431 7.69517 17.8431 24.8686 25.0726 7.69518 25.0726 -25.317 GPRESSAVG: 3812000 10.862 17.5449 8.01514 18.2746 24.8486 25.6093 7.54375 24.7969 -25.3776 TIMING: 3812000 CPU: 10042, 0.00259506/step Wall: 10042, 0.00259506/step, 4.46062 hours remaining, 210.937500 MB of memory in use. ENERGY: 3812000 638.8052 1893.0945 1830.7125 103.1140 -212903.3686 18227.7770 0.0000 0.0000 34616.2277 -155593.6376 299.6753 -190209.8653 -155503.9506 299.1606 -5.2471 24.9670 559938.5712 3.3864 3.4443 LDB: ============= START OF LOAD BALANCING ============== 10046.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10046.1 LDB: =============== DONE WITH MIGRATION ================ 10046.1 LDB: ============= START OF LOAD BALANCING ============== 10046.4 LDB: Largest compute 5797 load 0.024245 is 20.1% of average load 0.120396 LDB: Average compute 0.001350 is 1.1% of average load 0.120396 LDB: TIME 10046.4 LOAD: AVG 0.120396 MAX 0.166454 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.094 MB LDB: TIME 10046.4 LOAD: AVG 0.120396 MAX 0.166454 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: TIME 10046.4 LOAD: AVG 0.120396 MAX 0.166454 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10046.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10046.4 PRESSURE: 3813000 -20.8319 -63.1526 46.1505 -63.1534 -185.663 -73.2851 46.1508 -73.2853 -237.764 GPRESSURE: 3813000 4.40734 -44.493 46.2755 -60.3199 -173.613 35.1632 52.9113 -107.972 -191.221 PRESSAVG: 3813000 -5.93415 16.9161 -7.9991 16.9161 -25.5599 22.0302 -7.99911 22.0302 41.2654 GPRESSAVG: 3813000 -5.90512 17.1667 -8.42009 16.1993 -25.596 21.7816 -7.66596 21.9193 41.4047 TIMING: 3813000 CPU: 10044.6, 0.00260939/step Wall: 10044.6, 0.00260938/step, 4.48452 hours remaining, 210.042969 MB of memory in use. ENERGY: 3813000 628.4544 1986.7808 1841.2836 101.1532 -212789.8088 17840.2718 0.0000 0.0000 34670.9018 -155720.9631 300.1487 -190391.8649 -155625.5402 299.4284 -148.0865 -120.1425 561880.4017 3.2571 3.3012 PRESSURE: 3814000 -329.72 -25.8038 42.5736 -25.8036 -264.441 -153.706 42.5722 -153.707 281.289 GPRESSURE: 3814000 -262.245 14.0374 -36.2302 20.2375 -279.755 -145.821 12.6899 -81.7881 323.891 PRESSAVG: 3814000 -2.95234 24.9178 -1.08325 24.9178 -39.8081 3.76245 -1.08322 3.76247 30.2318 GPRESSAVG: 3814000 -2.75966 25.2932 -1.41051 24.9579 -39.5968 4.20619 -1.62393 4.18042 30.0706 TIMING: 3814000 CPU: 10047.2, 0.00259205/step Wall: 10047.2, 0.00259205/step, 4.454 hours remaining, 210.042969 MB of memory in use. ENERGY: 3814000 617.7942 1943.0505 1851.9387 107.9454 -213290.5691 18269.8974 0.0000 0.0000 34350.9060 -156149.0369 297.3784 -190499.9429 -156059.5959 299.0410 -104.2909 -72.7028 562088.4147 -4.1762 -4.0953 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3815000 WRITING COORDINATES TO RESTART FILE AT STEP 3815000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3815000 -393.743 -15.1017 -2.27784 -15.1019 -93.4421 -121.125 -2.27685 -121.124 45.3432 GPRESSURE: 3815000 -310.293 -53.4919 108.689 -1.68017 -30.2807 -89.517 -51.8218 -137.637 -8.24053 PRESSAVG: 3815000 13.567 25.2226 -6.48927 25.2226 -61.7215 5.88598 -6.48925 5.88599 33.942 GPRESSAVG: 3815000 13.3237 24.8094 -6.00089 25.5376 -61.6472 5.34832 -5.97161 5.9767 33.942 TIMING: 3815000 CPU: 10049.8, 0.00260354/step Wall: 10049.8, 0.00260354/step, 4.47303 hours remaining, 210.042969 MB of memory in use. ENERGY: 3815000 627.3668 1862.8492 1852.6802 105.9522 -213170.3685 17960.5558 0.0000 0.0000 34501.2939 -156259.6704 298.6804 -190760.9643 -156165.6180 297.7889 -147.2807 -116.2715 561407.9491 -4.7375 -4.7938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3815000 WRITING VELOCITIES TO RESTART FILE AT STEP 3815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3816000 -30.0846 3.84349 -130.364 3.84372 21.1484 91.395 -130.365 91.3932 214.818 GPRESSURE: 3816000 -29.3798 -2.46182 -146.105 -30.4817 18.2273 70.1619 -112.083 107.72 314.072 PRESSAVG: 3816000 10.8151 32.6236 -2.52536 32.6236 17.1523 -23.825 -2.52535 -23.8249 -6.50579 GPRESSAVG: 3816000 11.0911 32.7975 -2.34071 32.4867 16.8631 -23.8776 -3.15121 -23.7592 -6.58988 TIMING: 3816000 CPU: 10052.4, 0.00260162/step Wall: 10052.4, 0.00260162/step, 4.469 hours remaining, 210.042969 MB of memory in use. ENERGY: 3816000 619.8748 1965.0914 1855.8902 105.4858 -213450.4234 18347.2018 0.0000 0.0000 34673.8255 -155883.0539 300.1740 -190556.8794 -155781.1608 298.1803 68.6271 100.9732 560406.4383 7.1539 7.1214 LDB: ============= START OF LOAD BALANCING ============== 10056.5 LDB: ============== END OF LOAD BALANCING =============== 10056.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10056.5 LDB: ============= START OF LOAD BALANCING ============== 10056.8 LDB: Largest compute 5797 load 0.023482 is 19.5% of average load 0.120303 LDB: Average compute 0.001354 is 1.1% of average load 0.120303 LDB: TIME 10056.8 LOAD: AVG 0.120303 MAX 0.166171 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 10056.8 LOAD: AVG 0.120303 MAX 0.166171 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: TIME 10056.8 LOAD: AVG 0.120303 MAX 0.166171 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10056.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10056.8 PRESSURE: 3817000 -50.4703 54.8057 -59.5697 54.806 -180.268 -36.8141 -59.5701 -36.8136 -94.5831 GPRESSURE: 3817000 10.8887 126.01 -94.2149 46.2466 -181.09 29.8078 -78.4762 15.4691 -60.789 PRESSAVG: 3817000 36.1952 22.8434 -20.3038 22.8434 4.02468 -0.405904 -20.3038 -0.405869 -35.4283 GPRESSAVG: 3817000 36.2228 22.8369 -20.1784 22.8871 3.89323 -0.479842 -20.4058 -0.800295 -35.4802 TIMING: 3817000 CPU: 10055, 0.00260626/step Wall: 10055, 0.00260626/step, 4.47625 hours remaining, 210.554688 MB of memory in use. ENERGY: 3817000 639.6296 1928.1321 1814.9677 94.5712 -212979.1591 18087.1481 0.0000 0.0000 34216.9282 -156197.7821 296.2186 -190414.7103 -156108.4176 297.6113 -108.4403 -76.9969 562444.8188 1.5972 1.5453 PRESSURE: 3818000 -389.246 -48.5711 106.465 -48.5697 -199.38 -205.072 106.465 -205.071 -197.383 GPRESSURE: 3818000 -339.305 -28.41 80.6422 -7.28579 -173.966 -104.331 60.4161 -252.094 -181.519 PRESSAVG: 3818000 -6.01862 2.15831 0.689421 2.15829 4.65444 -24.7708 0.689446 -24.7708 -6.02717 GPRESSAVG: 3818000 -6.2507 2.37909 0.281671 2.07002 4.71728 -24.3966 0.966745 -24.9135 -6.07948 TIMING: 3818000 CPU: 10057.6, 0.00259286/step Wall: 10057.6, 0.00259286/step, 4.45252 hours remaining, 210.757812 MB of memory in use. ENERGY: 3818000 644.0698 1877.7535 1861.8448 101.1980 -212591.5301 17688.6458 0.0000 0.0000 34396.3284 -156021.6898 297.7717 -190418.0182 -155931.3072 298.0618 -262.0033 -231.5967 561619.9189 -2.4638 -2.5376 PRESSURE: 3819000 -65.2218 70.7226 -128.008 70.7213 -54.7258 -63.6105 -128.007 -63.6107 -80.7912 GPRESSURE: 3819000 -23.5113 75.6811 -145.252 3.53638 -2.44263 -82.1449 -110.726 -18.9543 -81.8111 PRESSAVG: 3819000 -27.4134 7.73593 1.86386 7.7359 3.63612 2.74293 1.86387 2.74288 35.3283 GPRESSAVG: 3819000 -27.3299 7.78165 1.51663 7.7835 3.85271 2.30681 1.94863 3.16288 35.1235 TIMING: 3819000 CPU: 10060.2, 0.00258804/step Wall: 10060.2, 0.00258804/step, 4.44352 hours remaining, 210.757812 MB of memory in use. ENERGY: 3819000 608.0188 1947.4448 1847.3310 113.6669 -212966.0239 18023.1538 0.0000 0.0000 34252.8527 -156173.5559 296.5296 -190426.4086 -156078.5800 298.4368 -66.9129 -35.9217 562867.8720 3.8503 3.8821 PRESSURE: 3820000 -298.595 -278.164 -74.6395 -278.163 41.0345 -40.4029 -74.6403 -40.4012 -211.79 GPRESSURE: 3820000 -319.754 -332.645 -63.7059 -238.037 97.0109 -54.1485 -55.0128 46.8033 -163.965 PRESSAVG: 3820000 -11.1153 -12.0817 18.5405 -12.0817 18.7541 1.82861 18.5405 1.82857 -9.22816 GPRESSAVG: 3820000 -11.2451 -12.3069 19.0361 -12.33 18.5298 1.93656 18.1276 1.407 -9.07325 TIMING: 3820000 CPU: 10062.8, 0.00259205/step Wall: 10062.8, 0.00259205/step, 4.44969 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820000 659.6022 1885.4022 1847.3332 116.2791 -212797.8024 17985.7457 0.0000 0.0000 34370.8188 -155932.6211 297.5508 -190303.4399 -155835.2308 298.2373 -156.4502 -128.9027 563127.6159 -0.5298 -0.5962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3820000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3820000 WRITING COORDINATES TO RESTART FILE AT STEP 3820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10067.2 LDB: ============== END OF LOAD BALANCING =============== 10067.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10067.2 LDB: ============= START OF LOAD BALANCING ============== 10067.4 LDB: Largest compute 5797 load 0.022844 is 19.0% of average load 0.120374 LDB: Average compute 0.001355 is 1.1% of average load 0.120374 LDB: TIME 10067.4 LOAD: AVG 0.120374 MAX 0.166476 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.996 MB LDB: TIME 10067.4 LOAD: AVG 0.120374 MAX 0.166476 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 10067.4 LOAD: AVG 0.120374 MAX 0.166476 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: ============== END OF LOAD BALANCING =============== 10067.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10067.4 PRESSURE: 3821000 95.5181 157.596 -14.5528 157.595 -49.5028 110.05 -14.5523 110.05 -79.1062 GPRESSURE: 3821000 85.2727 178.743 14.4409 116.464 22.262 155.908 0.513593 51.0633 -54.1626 PRESSAVG: 3821000 -0.746665 -12.2924 -31.6422 -12.2924 34.4321 4.94593 -31.6422 4.94592 -18.1846 GPRESSAVG: 3821000 -0.770067 -12.8077 -31.1522 -11.6227 34.3605 5.13139 -31.5364 5.06664 -18.102 TIMING: 3821000 CPU: 10065.6, 0.00285988/step Wall: 10065.6, 0.00285988/step, 4.90867 hours remaining, 211.585938 MB of memory in use. ENERGY: 3821000 632.6842 1916.7906 1818.9560 122.6880 -213237.8576 18208.0550 0.0000 0.0000 34823.3879 -155715.2960 301.4687 -190538.6839 -155613.6623 298.8266 -11.0303 17.7907 561749.3200 5.1669 5.1628 PRESSURE: 3822000 -216.671 -29.186 -66.0826 -29.1855 9.17142 -7.84471 -66.082 -7.84574 -72.0768 GPRESSURE: 3822000 -156.017 -19.3394 -20.3623 -7.67137 -1.24272 -37.488 -89.6441 74.5416 -23.4315 PRESSAVG: 3822000 25.7023 -27.0701 -29.7666 -27.0701 -0.228478 -1.84487 -29.7666 -1.84484 -16.9673 GPRESSAVG: 3822000 25.8733 -26.469 -30.1144 -27.558 -0.0915855 -2.19104 -29.7638 -1.40742 -17.1227 TIMING: 3822000 CPU: 10068.2, 0.00258895/step Wall: 10068.2, 0.00258895/step, 4.44293 hours remaining, 211.585938 MB of memory in use. ENERGY: 3822000 606.1181 1875.4084 1846.6944 103.4207 -212925.3395 18047.3280 0.0000 0.0000 34821.7550 -155624.6149 301.4546 -190446.3699 -155525.0204 298.9229 -93.1921 -60.2305 561865.9810 2.8355 2.8863 PRESSURE: 3823000 -14.6732 -14.8148 -19.8406 -14.8146 -132.658 128.939 -19.8406 128.936 -186.63 GPRESSURE: 3823000 0.319528 -60.7337 -12.6897 102.06 -125.829 112.39 34.4511 237.726 -107.968 PRESSAVG: 3823000 -0.498607 1.49751 18.465 1.49751 20.6347 -8.66839 18.465 -8.6684 -27.0723 GPRESSAVG: 3823000 -0.455598 1.21121 18.557 1.83786 20.5784 -8.63738 18.7586 -8.86708 -26.8255 TIMING: 3823000 CPU: 10070.8, 0.00258567/step Wall: 10070.8, 0.00258567/step, 4.43658 hours remaining, 211.585938 MB of memory in use. ENERGY: 3823000 641.9076 1948.2679 1836.9671 106.9765 -212869.4425 17943.4574 0.0000 0.0000 34631.6871 -155760.1789 299.8092 -190391.8660 -155661.6278 299.9726 -111.3204 -77.8259 561073.0492 -2.3121 -2.2342 PRESSURE: 3824000 -384.538 -86.8287 -150.113 -86.8269 -174.032 3.04113 -150.113 3.04109 -165.8 GPRESSURE: 3824000 -320.164 -101.611 -125.673 -155.966 -133.715 51.3412 -125.283 -3.6126 -145.954 PRESSAVG: 3824000 -10.2642 6.98893 31.2912 6.9889 1.07293 -0.141577 31.2912 -0.141611 2.55751 GPRESSAVG: 3824000 -10.3332 7.02381 30.6644 7.15293 0.994323 0.137539 31.7111 -0.414549 2.54373 TIMING: 3824000 CPU: 10073.4, 0.00259037/step Wall: 10073.4, 0.00259037/step, 4.44392 hours remaining, 211.585938 MB of memory in use. ENERGY: 3824000 647.8153 1890.3064 1864.6717 93.1197 -213020.9028 17981.2400 0.0000 0.0000 34735.7213 -155808.0284 300.7098 -190543.7497 -155719.9387 299.1177 -241.4562 -199.9443 562443.4260 -2.2113 -2.2651 LDB: ============= START OF LOAD BALANCING ============== 10077.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10077.6 LDB: =============== DONE WITH MIGRATION ================ 10077.6 LDB: ============= START OF LOAD BALANCING ============== 10077.8 LDB: Largest compute 5797 load 0.023723 is 19.7% of average load 0.120198 LDB: Average compute 0.001356 is 1.1% of average load 0.120198 LDB: TIME 10077.8 LOAD: AVG 0.120198 MAX 0.166466 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 10077.8 LOAD: AVG 0.120198 MAX 0.166466 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.945 MB LDB: TIME 10077.8 LOAD: AVG 0.120198 MAX 0.166466 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.945 MB LDB: ============== END OF LOAD BALANCING =============== 10077.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10077.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3825000 WRITING COORDINATES TO RESTART FILE AT STEP 3825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3825000 200.742 -110.159 -77.195 -110.16 -94.718 -194.417 -77.196 -194.419 -44.6363 GPRESSURE: 3825000 224.384 -123.218 -77.6959 -134.649 -60.8782 -76.3019 -0.13131 -190.54 -7.33746 PRESSAVG: 3825000 -9.69821 12.0386 -0.0539202 12.0386 8.82013 18.3601 -0.0539173 18.3601 5.6057 GPRESSAVG: 3825000 -9.48609 12.5293 0.507923 11.457 8.75822 17.8721 -0.682561 18.7166 5.38526 TIMING: 3825000 CPU: 10076.1, 0.00264681/step Wall: 10076.1, 0.00264681/step, 4.54001 hours remaining, 212.222656 MB of memory in use. ENERGY: 3825000 690.0489 1870.1155 1848.7091 112.9282 -213262.9745 18350.6104 0.0000 0.0000 34443.2769 -155947.2854 298.1781 -190390.5623 -155857.8890 299.6437 20.4625 52.0561 561805.3588 1.5759 1.5525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3825000 PRESSURE: 3826000 128.16 -129.345 47.2775 -129.345 17.7395 -25.2109 47.2773 -25.2104 132.712 GPRESSURE: 3826000 188.037 -170.104 92.6335 -68.1553 33.5779 -56.9392 55.8744 -11.3704 161.721 PRESSAVG: 3826000 6.54354 -0.779466 2.86416 -0.779478 -0.0948874 -2.25301 2.8642 -2.25307 -11.9921 GPRESSAVG: 3826000 6.20592 -0.242601 2.94158 -1.14407 0.302778 -1.89202 3.35574 -2.65427 -11.99 TIMING: 3826000 CPU: 10078.6, 0.00258994/step Wall: 10078.6, 0.00258994/step, 4.44175 hours remaining, 212.222656 MB of memory in use. ENERGY: 3826000 614.0324 1893.2001 1846.7481 104.3837 -213172.4637 18257.8248 0.0000 0.0000 34732.3232 -155723.9514 300.6804 -190456.2746 -155624.0353 298.6173 92.8706 127.7786 562537.8557 -1.8478 -1.8271 PRESSURE: 3827000 -172.56 -35.8926 -27.1457 -35.8929 -466.328 74.0513 -27.1449 74.0513 -204.543 GPRESSURE: 3827000 -111.556 -89.8716 32.0254 45.7164 -433.848 159.411 -24.2589 12.1184 -195.725 PRESSAVG: 3827000 24.1633 -19.7306 18.5964 -19.7306 -11.6302 -19.8532 18.5964 -19.8532 0.00546641 GPRESSAVG: 3827000 23.9904 -20.2278 18.4894 -19.0442 -11.632 -20.1917 18.259 -19.616 -0.0446726 TIMING: 3827000 CPU: 10081.2, 0.00258497/step Wall: 10081.2, 0.00258497/step, 4.4325 hours remaining, 212.222656 MB of memory in use. ENERGY: 3827000 657.1919 1892.8333 1843.8178 100.3470 -212983.0222 18002.2992 0.0000 0.0000 34459.9648 -156026.5681 298.3226 -190486.5328 -155928.7230 298.7589 -281.1435 -247.0431 564297.2870 4.1795 4.1046 PRESSURE: 3828000 40.6469 126.99 41.9069 126.991 -202.197 -111.532 41.9079 -111.533 82.4231 GPRESSURE: 3828000 38.2638 59.3611 34.0338 86.2389 -172.74 -116.035 24.3329 -76.5486 149.593 PRESSAVG: 3828000 18.4822 13.7264 26.2018 13.7264 -4.12858 -0.106178 26.2019 -0.106171 -17.2623 GPRESSAVG: 3828000 18.5759 13.9145 25.6538 13.1588 -4.2611 0.159027 26.2044 -0.172679 -17.2382 TIMING: 3828000 CPU: 10083.8, 0.00258307/step Wall: 10083.8, 0.00258307/step, 4.42852 hours remaining, 212.222656 MB of memory in use. ENERGY: 3828000 613.9730 1869.8114 1848.4462 99.5743 -212897.2622 18062.8159 0.0000 0.0000 34360.3086 -156042.3328 297.4598 -190402.6414 -155952.0046 297.9080 -26.3757 5.0389 561314.1033 -0.9696 -0.9744 LDB: ============= START OF LOAD BALANCING ============== 10088 LDB: ============== END OF LOAD BALANCING =============== 10088 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10088 LDB: ============= START OF LOAD BALANCING ============== 10088.2 LDB: Largest compute 5797 load 0.023103 is 19.2% of average load 0.120297 LDB: Average compute 0.001357 is 1.1% of average load 0.120297 LDB: TIME 10088.2 LOAD: AVG 0.120297 MAX 0.165262 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.309 MB LDB: TIME 10088.2 LOAD: AVG 0.120297 MAX 0.165262 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: TIME 10088.2 LOAD: AVG 0.120297 MAX 0.165262 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10088.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10088.2 PRESSURE: 3829000 144.55 -170.107 -134.812 -170.108 265.079 38.1006 -134.813 38.1016 71.4751 GPRESSURE: 3829000 281.662 -109.99 -90.2395 -221.924 242.608 87.9037 -171.384 -0.683316 41.9086 PRESSAVG: 3829000 39.6222 -31.1431 18.2417 -31.1431 21.5569 -1.02101 18.2418 -1.02097 -51.4522 GPRESSAVG: 3829000 39.6224 -31.1876 18.4019 -30.5921 21.5107 -1.00817 17.9734 -1.28462 -51.5444 TIMING: 3829000 CPU: 10086.4, 0.00259813/step Wall: 10086.4, 0.00259813/step, 4.45363 hours remaining, 210.601562 MB of memory in use. ENERGY: 3829000 674.9540 1892.9344 1864.7094 122.9059 -213273.6287 18333.2352 0.0000 0.0000 34574.8450 -155810.0448 299.3171 -190384.8898 -155715.9275 298.3218 160.3680 188.7264 559816.6544 3.2423 3.1962 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3830000 WRITING COORDINATES TO RESTART FILE AT STEP 3830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3830000 -47.4635 75.7347 64.4601 75.7356 -37.3717 37.2048 64.4614 37.2056 -322.849 GPRESSURE: 3830000 16.1962 108.351 39.7958 9.37735 -22.9524 94.6654 74.9525 38.9359 -296.653 PRESSAVG: 3830000 2.4512 -52.3759 4.09329 -52.3759 7.64443 -5.81047 4.09329 -5.81043 0.189662 GPRESSAVG: 3830000 2.41064 -52.4449 4.34841 -52.5165 7.81298 -5.98663 4.42313 -5.62929 0.450153 TIMING: 3830000 CPU: 10089, 0.0026103/step Wall: 10089, 0.0026103/step, 4.47377 hours remaining, 210.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830000 656.1329 1858.6882 1842.3480 105.6061 -212289.5696 17862.3953 0.0000 0.0000 34645.0367 -155319.3624 299.9247 -189964.3991 -155221.7347 299.3786 -135.8947 -101.1363 562351.9803 3.4284 3.5579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3830000 PRESSURE: 3831000 -83.7585 -128.069 -43.1275 -128.069 -363.418 -73.3864 -43.1278 -73.3884 -252.462 GPRESSURE: 3831000 -23.4174 -53.9612 -43.5788 -145.889 -359.485 -6.35778 -104.196 -105.873 -235.359 PRESSAVG: 3831000 -9.45806 -14.0433 4.0521 -14.0433 -30.4336 -7.82952 4.05214 -7.82956 28.783 GPRESSAVG: 3831000 -9.54862 -13.6723 4.0661 -14.4352 -30.2098 -7.5021 3.59122 -8.2119 28.3975 TIMING: 3831000 CPU: 10091.6, 0.00258834/step Wall: 10091.6, 0.00258834/step, 4.43541 hours remaining, 210.726562 MB of memory in use. ENERGY: 3831000 595.0631 1885.8761 1855.5620 100.4687 -212345.6124 17819.0412 0.0000 0.0000 34698.3243 -155391.2770 300.3861 -190089.6013 -155294.4873 300.2893 -233.2128 -206.0869 563883.5897 -3.7029 -3.7870 PRESSURE: 3832000 -303.49 -80.0785 53.6177 -80.0789 -199.841 154.594 53.6163 154.593 -383.318 GPRESSURE: 3832000 -272.604 -85.1382 -29.3068 -87.8242 -140.712 91.6312 108.491 182.149 -375.981 PRESSAVG: 3832000 35.4714 16.476 -6.53171 16.476 -7.49425 -2.32007 -6.53174 -2.32004 -47.2325 GPRESSAVG: 3832000 35.6562 16.1736 -6.84228 16.8658 -7.64709 -2.56714 -5.98062 -2.03208 -47.2456 TIMING: 3832000 CPU: 10094.2, 0.00259415/step Wall: 10094.2, 0.00259415/step, 4.44465 hours remaining, 210.726562 MB of memory in use. ENERGY: 3832000 620.1937 1877.0929 1839.7710 109.6658 -212205.3199 17635.7782 0.0000 0.0000 34715.5953 -155407.2228 300.5356 -190122.8182 -155318.8864 299.8655 -295.5496 -263.0990 562711.0673 -6.4185 -6.4121 LDB: ============= START OF LOAD BALANCING ============== 10098.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10098.3 LDB: =============== DONE WITH MIGRATION ================ 10098.3 LDB: ============= START OF LOAD BALANCING ============== 10098.6 LDB: Largest compute 5797 load 0.022666 is 18.9% of average load 0.120224 LDB: Average compute 0.001356 is 1.1% of average load 0.120224 LDB: TIME 10098.6 LOAD: AVG 0.120224 MAX 0.164761 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.344 MB LDB: TIME 10098.6 LOAD: AVG 0.120224 MAX 0.164761 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.547 MB LDB: TIME 10098.6 LOAD: AVG 0.120224 MAX 0.164761 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10098.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10098.6 PRESSURE: 3833000 94.0465 -90.7064 27.75 -90.7062 -24.2355 -10.884 27.748 -10.8847 -376.936 GPRESSURE: 3833000 165.529 -99.7871 54.6856 -113.081 -22.6493 10.298 47.41 -39.0272 -364.327 PRESSAVG: 3833000 26.9553 4.95505 4.40593 4.95502 -6.29289 -1.54658 4.40595 -1.54652 -15.8866 GPRESSAVG: 3833000 26.7176 4.7608 4.86659 4.8458 -6.24911 -1.01938 3.96014 -1.82609 -15.7655 TIMING: 3833000 CPU: 10096.8, 0.0025991/step Wall: 10096.8, 0.0025991/step, 4.45241 hours remaining, 210.660156 MB of memory in use. ENERGY: 3833000 634.3130 1914.4777 1831.2087 96.5440 -212173.1945 17858.7067 0.0000 0.0000 34609.6873 -155228.2570 299.6187 -189837.9444 -155137.7247 299.9045 -102.3751 -73.8158 563067.1047 1.5919 1.5677 PRESSURE: 3834000 208.395 108.416 176.027 108.416 -145.977 -86.1863 176.028 -86.1879 49.9643 GPRESSURE: 3834000 252.225 145.506 154.285 129.493 -117.465 -106.67 165.757 -81.6216 68.2726 PRESSAVG: 3834000 -2.44759 -2.78901 19.766 -2.78897 16.6312 -16.8642 19.766 -16.8642 -12.3124 GPRESSAVG: 3834000 -2.70573 -3.35082 19.6237 -2.46477 16.7091 -16.9508 19.8868 -16.6633 -12.4451 TIMING: 3834000 CPU: 10099.4, 0.00258985/step Wall: 10099.4, 0.00258985/step, 4.43583 hours remaining, 210.859375 MB of memory in use. ENERGY: 3834000 638.7071 1956.3558 1840.4845 116.3291 -213210.5037 18296.3454 0.0000 0.0000 34604.7413 -155757.5405 299.5759 -190362.2818 -155661.9299 299.3748 37.4607 67.6775 562735.1240 0.6237 0.5194 PRESSURE: 3835000 -179.172 37.3439 -121.737 37.3441 -413.783 183.566 -121.738 183.566 63.8037 GPRESSURE: 3835000 -109.092 89.6355 -121.69 16.1893 -414.166 146.23 -85.9043 198.23 93.7959 PRESSAVG: 3835000 -28.5102 39.6174 9.60948 39.6175 19.9966 -2.42841 9.60945 -2.42842 -4.68527 GPRESSAVG: 3835000 -28.273 39.754 9.85275 39.3346 19.7103 -2.98909 9.78735 -2.0047 -4.55382 TIMING: 3835000 CPU: 10102, 0.00258963/step Wall: 10102, 0.00258963/step, 4.43474 hours remaining, 210.859375 MB of memory in use. ENERGY: 3835000 622.3850 1908.5363 1827.7137 107.6305 -213069.6566 18100.0059 0.0000 0.0000 34574.1080 -155929.2772 299.3107 -190503.3852 -155835.1763 298.9327 -176.3838 -143.1540 561694.2911 -4.3996 -4.3722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3835000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3835000 WRITING COORDINATES TO RESTART FILE AT STEP 3835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3836000 -16.8171 128.023 -49.2768 128.022 -64.4663 -26.509 -49.2769 -26.5074 -12.9922 GPRESSURE: 3836000 68.9251 64.7919 25.8138 168.196 -78.69 -30.0312 49.9895 -20.0039 8.65371 PRESSAVG: 3836000 -35.1415 -25.6723 -5.42155 -25.6723 9.32134 12.7505 -5.42156 12.7505 14.4095 GPRESSAVG: 3836000 -34.9164 -25.6241 -5.48454 -25.5647 9.32503 12.9818 -5.34672 12.6816 14.1792 TIMING: 3836000 CPU: 10104.9, 0.00290278/step Wall: 10104.9, 0.00290278/step, 4.9702 hours remaining, 210.859375 MB of memory in use. ENERGY: 3836000 632.8055 1914.7182 1816.6454 124.1790 -212807.4220 17892.3216 0.0000 0.0000 34460.1054 -155966.6468 298.3238 -190426.7522 -155878.9929 298.2440 -31.4252 -0.3704 560225.2559 -3.8036 -3.8040 LDB: ============= START OF LOAD BALANCING ============== 10109 LDB: ============== END OF LOAD BALANCING =============== 10109 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10109 LDB: ============= START OF LOAD BALANCING ============== 10109.3 LDB: Largest compute 5797 load 0.023512 is 19.5% of average load 0.120390 LDB: Average compute 0.001349 is 1.1% of average load 0.120390 LDB: TIME 10109.3 LOAD: AVG 0.12039 MAX 0.167196 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.328 MB LDB: TIME 10109.3 LOAD: AVG 0.12039 MAX 0.167196 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.527 MB LDB: TIME 10109.3 LOAD: AVG 0.12039 MAX 0.167196 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.527 MB LDB: ============== END OF LOAD BALANCING =============== 10109.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10109.3 PRESSURE: 3837000 -20.6679 -68.8242 -56.1423 -68.824 -140.925 -56.0805 -56.1427 -56.0823 81.6374 GPRESSURE: 3837000 -6.57976 -66.2161 -104.046 -59.8168 -123.754 -85.6042 -27.2266 86.1623 147.325 PRESSAVG: 3837000 -32.4744 14.4312 -5.73441 14.4312 19.4577 -19.2199 -5.73439 -19.2199 22.9369 GPRESSAVG: 3837000 -32.7216 14.4837 -5.86586 14.188 19.6728 -19.6295 -5.64437 -19.087 23.0274 TIMING: 3837000 CPU: 10107.5, 0.00260799/step Wall: 10107.5, 0.00260799/step, 4.46474 hours remaining, 212.480469 MB of memory in use. ENERGY: 3837000 618.0546 1834.4387 1820.2775 92.9737 -212874.2379 17889.6136 0.0000 0.0000 34462.2341 -156156.6457 298.3422 -190618.8798 -156051.6101 298.2020 -26.6518 5.6638 561242.5292 3.3067 3.3262 PRESSURE: 3838000 72.298 -101.044 184.226 -101.045 -19.2553 -21.476 184.226 -21.4757 252.299 GPRESSURE: 3838000 72.6023 -108.241 195.508 -79.6713 -14.5482 23.2845 201.068 58.3888 352.515 PRESSAVG: 3838000 -13.2679 -18.7371 27.4629 -18.7371 30.4351 -28.2926 27.4629 -28.2927 -8.84365 GPRESSAVG: 3838000 -13.2286 -18.7008 27.6211 -18.4828 30.1149 -27.8883 27.3722 -28.2971 -8.746 TIMING: 3838000 CPU: 10110.1, 0.00258597/step Wall: 10110.1, 0.00258597/step, 4.42632 hours remaining, 212.480469 MB of memory in use. ENERGY: 3838000 653.4156 1849.6791 1834.4300 99.0742 -213445.4938 18317.2507 0.0000 0.0000 34705.7580 -155985.8863 300.4504 -190691.6443 -155895.0803 298.3398 101.7804 136.8563 559183.2383 2.7745 2.7135 PRESSURE: 3839000 -84.0346 116.352 -108.201 116.353 12.0553 74.4151 -108.201 74.4147 78.0488 GPRESSURE: 3839000 -61.4648 90.6442 -34.8667 101.249 56.0985 44.6866 -75.7101 115.399 99.6979 PRESSAVG: 3839000 8.37671 18.8161 -1.71536 18.816 -38.7464 13.6829 -1.71533 13.6829 17.8857 GPRESSAVG: 3839000 8.29735 18.759 -1.10104 18.7982 -38.3761 13.7466 -2.10096 13.2438 17.5695 TIMING: 3839000 CPU: 10112.7, 0.00259101/step Wall: 10112.7, 0.00259101/step, 4.43423 hours remaining, 212.480469 MB of memory in use. ENERGY: 3839000 650.2655 1877.1136 1855.0962 106.0447 -213126.3408 18204.9617 0.0000 0.0000 34551.1779 -155881.6812 299.1122 -190432.8591 -155785.5117 298.5394 2.0232 31.4438 562268.9600 -4.1614 -4.1697 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3840000 WRITING COORDINATES TO RESTART FILE AT STEP 3840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3840000 -254.673 55.9887 -13.2081 55.9903 93.0364 32.8793 -13.2073 32.8796 -18.726 GPRESSURE: 3840000 -236.114 114.971 -0.658972 -33.7174 95.9671 20.8043 16.3812 42.7099 46.4767 PRESSAVG: 3840000 -20.3594 -0.612106 -8.46441 -0.612101 3.53509 -8.67608 -8.46444 -8.67607 13.2375 GPRESSAVG: 3840000 -20.208 -0.780931 -8.57416 -0.600272 3.42683 -9.07414 -8.67601 -8.81276 13.3465 TIMING: 3840000 CPU: 10115.3, 0.00262638/step Wall: 10115.3, 0.00262638/step, 4.49402 hours remaining, 212.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840000 630.5849 1895.2913 1843.7990 96.1872 -212830.4507 18117.1867 0.0000 0.0000 34663.4743 -155583.9275 300.0844 -190247.4018 -155488.6102 298.7857 -60.1209 -31.2234 562895.7888 -1.1956 -1.1449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3840000 LDB: ============= START OF LOAD BALANCING ============== 10119.4 LDB: ============== END OF LOAD BALANCING =============== 10119.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10119.4 LDB: ============= START OF LOAD BALANCING ============== 10119.7 LDB: Largest compute 5796 load 0.022997 is 19.1% of average load 0.120296 LDB: Average compute 0.001351 is 1.1% of average load 0.120296 LDB: TIME 10119.7 LOAD: AVG 0.120296 MAX 0.165138 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 10119.7 LOAD: AVG 0.120296 MAX 0.165138 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.02 MB LDB: TIME 10119.7 LOAD: AVG 0.120296 MAX 0.165138 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10119.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10119.7 PRESSURE: 3841000 -33.7323 199.505 93.3553 199.506 169.92 90.9995 93.3545 91.0001 6.84153 GPRESSURE: 3841000 18.6134 103.563 175.199 306.782 191.59 125.99 87.6413 80.2833 27.6698 PRESSAVG: 3841000 -2.277 13.6353 -10.3813 13.6353 15.9202 16.6687 -10.3812 16.6687 -13.7791 GPRESSAVG: 3841000 -2.31075 13.8497 -10.7024 13.5891 15.8139 17.4538 -10.3126 16.4869 -13.7915 TIMING: 3841000 CPU: 10117.9, 0.00260009/step Wall: 10117.9, 0.00260009/step, 4.44832 hours remaining, 211.656250 MB of memory in use. ENERGY: 3841000 635.4379 1865.0720 1793.6427 115.7042 -212938.7179 18329.8809 0.0000 0.0000 34717.4014 -155481.5787 300.5512 -190198.9802 -155379.9839 299.5219 47.6764 79.2911 562773.9606 -0.0453 -0.0961 PRESSURE: 3842000 -246.068 62.2311 -75.483 62.2321 -160.059 58.3713 -75.4825 58.3716 7.11667 GPRESSURE: 3842000 -196.046 101.784 -39.1212 21.4205 -135.765 74.9702 -102.723 24.3975 27.3371 PRESSAVG: 3842000 -36.8479 2.65463 -3.66637 2.6546 28.9101 26.8776 -3.66636 26.8775 36.3271 GPRESSAVG: 3842000 -37.0169 2.6595 -3.76334 2.53765 29.1963 26.4806 -3.7488 27.1755 36.1939 TIMING: 3842000 CPU: 10120.5, 0.00258128/step Wall: 10120.5, 0.00258128/step, 4.41542 hours remaining, 211.859375 MB of memory in use. ENERGY: 3842000 654.4081 1918.9691 1835.2545 110.6217 -212651.4575 17987.0164 0.0000 0.0000 34384.9258 -155760.2617 297.6729 -190145.1876 -155660.2828 299.8471 -133.0036 -101.4915 562897.7436 9.4631 9.4578 PRESSURE: 3843000 -175.652 -117.29 -146.148 -117.29 -84.7147 -20.9189 -146.149 -20.9198 -4.51365 GPRESSURE: 3843000 -145.865 -123.709 -136.21 -98.4435 -7.05237 51.4642 -118.882 -75.1942 -22.6645 PRESSAVG: 3843000 -11.0035 9.91851 -0.00414386 9.91854 -2.54086 -1.55272 -0.00412924 -1.55276 9.51951 GPRESSAVG: 3843000 -11.0227 9.84537 0.0257601 10.465 -2.83248 -1.45678 0.0322204 -1.81376 9.62993 TIMING: 3843000 CPU: 10123.1, 0.002592/step Wall: 10123.1, 0.002592/step, 4.43305 hours remaining, 211.859375 MB of memory in use. ENERGY: 3843000 643.8459 1865.2119 1847.8371 108.3872 -212659.1137 18025.4274 0.0000 0.0000 34968.5246 -155199.8796 302.7252 -190168.4042 -155099.4692 299.9231 -88.2934 -58.5272 562058.6138 -1.3416 -1.4084 PRESSURE: 3844000 -150.806 -45.8333 21.5838 -45.8336 -106.301 -14.2962 21.5845 -14.2958 -105.307 GPRESSURE: 3844000 -117.278 -24.1322 43.3171 24.3259 -116.938 -102.01 36.036 13.9824 -35.8028 PRESSAVG: 3844000 -12.2483 -13.1413 -14.6159 -13.1413 15.665 29.1964 -14.6159 29.1964 -1.28213 GPRESSAVG: 3844000 -12.3416 -12.8119 -14.7552 -13.4498 15.7813 29.4625 -14.5813 29.3118 -1.3495 TIMING: 3844000 CPU: 10125.7, 0.00259438/step Wall: 10125.7, 0.00259438/step, 4.43639 hours remaining, 211.859375 MB of memory in use. ENERGY: 3844000 627.2440 1926.8459 1797.8576 125.6941 -212730.8562 17959.8584 0.0000 0.0000 34717.9484 -155575.4078 300.5559 -190293.3562 -155485.1324 300.3665 -120.8047 -90.0063 562701.8364 0.7115 0.6967 LDB: ============= START OF LOAD BALANCING ============== 10129.8 LDB: ============== END OF LOAD BALANCING =============== 10129.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10129.8 LDB: ============= START OF LOAD BALANCING ============== 10130.1 LDB: Largest compute 5797 load 0.022997 is 19.1% of average load 0.120316 LDB: Average compute 0.001347 is 1.1% of average load 0.120316 LDB: TIME 10130.1 LOAD: AVG 0.120316 MAX 0.165955 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 10130.1 LOAD: AVG 0.120316 MAX 0.165955 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.699 MB LDB: TIME 10130.1 LOAD: AVG 0.120316 MAX 0.165955 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.699 MB LDB: ============== END OF LOAD BALANCING =============== 10130.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10130.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3845000 WRITING COORDINATES TO RESTART FILE AT STEP 3845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3845000 -34.9803 -182.268 10.3049 -182.268 -93.4022 61.476 10.3039 61.4757 28.9326 GPRESSURE: 3845000 15.523 -251.883 -111.597 -184.149 -78.9477 79.816 35.8518 -0.902593 45.5074 PRESSAVG: 3845000 -23.3145 -2.24702 9.1205 -2.24701 18.928 19.2197 9.12049 19.2198 13.62 GPRESSAVG: 3845000 -23.0202 -2.24976 8.75371 -2.56469 19.0316 19.1036 9.27061 19.095 13.5311 TIMING: 3845000 CPU: 10128.3, 0.00261155/step Wall: 10128.3, 0.00261155/step, 4.46503 hours remaining, 211.710938 MB of memory in use. ENERGY: 3845000 630.6180 1920.2534 1844.1310 95.8491 -213006.4204 18158.3055 0.0000 0.0000 34564.2678 -155792.9955 299.2255 -190357.2633 -155699.5049 299.0034 -33.1500 -5.9724 561937.2309 3.0778 3.1809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3845000 PRESSURE: 3846000 -54.6016 -37.5749 -49.3092 -37.5757 9.37963 62.2778 -49.3089 62.2772 -42.9368 GPRESSURE: 3846000 -47.1955 -39.3778 -108.564 -36.4059 41.8739 60.3277 -36.5144 36.4103 2.39847 PRESSAVG: 3846000 5.38923 -13.5927 10.5707 -13.5927 12.3631 0.878458 10.5707 0.878425 -45.7866 GPRESSAVG: 3846000 5.2324 -13.4424 10.9472 -13.9265 12.3137 0.952426 9.78835 1.71111 -45.5096 TIMING: 3846000 CPU: 10130.9, 0.00258484/step Wall: 10130.9, 0.00258484/step, 4.41864 hours remaining, 211.710938 MB of memory in use. ENERGY: 3846000 656.4943 1910.6022 1842.5152 107.9000 -212653.4961 18077.2248 0.0000 0.0000 34416.4535 -155642.3060 297.9459 -190058.7596 -155539.6978 299.4274 -29.3863 -0.9744 561707.0531 -9.3448 -9.3211 PRESSURE: 3847000 28.6133 -86.3792 33.2036 -86.3783 -37.0858 -40.3332 33.2036 -40.3325 10.3756 GPRESSURE: 3847000 85.5689 -58.4588 87.8931 -151.618 1.29398 -65.9299 20.0327 -22.0246 2.64002 PRESSAVG: 3847000 19.8984 -39.9298 21.1483 -39.9298 13.7412 10.5608 21.1483 10.5608 -18.2244 GPRESSAVG: 3847000 19.868 -40.3857 21.3442 -39.3634 13.7408 10.3317 20.9208 10.2556 -18.253 TIMING: 3847000 CPU: 10133.4, 0.00258713/step Wall: 10133.4, 0.00258713/step, 4.42184 hours remaining, 211.710938 MB of memory in use. ENERGY: 3847000 642.5740 1881.4658 1854.1514 112.2958 -213079.4002 18150.7831 0.0000 0.0000 34633.4392 -155804.6910 299.8243 -190438.1302 -155707.9390 299.3308 0.6344 29.8343 562238.5043 5.1384 5.1186 PRESSURE: 3848000 93.8809 59.0242 106.669 59.0237 -133.619 9.19711 106.67 9.19674 -187.129 GPRESSURE: 3848000 119.882 43.1914 179.858 63.9458 -136.088 -80.8871 125.803 27.3118 -126.942 PRESSAVG: 3848000 26.1985 -12.8783 -1.96297 -12.8783 0.865378 -10.7151 -1.96297 -10.715 -7.69137 GPRESSAVG: 3848000 26.0341 -12.5306 -2.07253 -13.4438 1.0437 -10.7598 -1.84131 -10.3244 -7.66295 TIMING: 3848000 CPU: 10136, 0.00258207/step Wall: 10136, 0.00258207/step, 4.41246 hours remaining, 211.710938 MB of memory in use. ENERGY: 3848000 662.1323 1858.9847 1846.5477 120.4979 -212591.4462 17918.1594 0.0000 0.0000 34603.4514 -155581.6729 299.5647 -190185.1243 -155493.5045 299.6160 -75.6223 -47.7161 562296.9953 6.4575 6.4716 LDB: ============= START OF LOAD BALANCING ============== 10140.2 LDB: ============== END OF LOAD BALANCING =============== 10140.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10140.2 LDB: ============= START OF LOAD BALANCING ============== 10140.4 LDB: Largest compute 5797 load 0.024370 is 20.3% of average load 0.120238 LDB: Average compute 0.001352 is 1.1% of average load 0.120238 LDB: TIME 10140.4 LOAD: AVG 0.120238 MAX 0.165639 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 10140.4 LOAD: AVG 0.120238 MAX 0.165639 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 10140.4 LOAD: AVG 0.120238 MAX 0.165639 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10140.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10140.4 PRESSURE: 3849000 82.309 -22.11 -64.763 -22.1101 78.8419 1.37923 -64.7631 1.37689 181.374 GPRESSURE: 3849000 126.809 -65.5012 -88.3437 30.659 115.672 21.8663 -5.03617 -22.2811 218.73 PRESSAVG: 3849000 28.0873 15.0947 -9.12254 15.0947 1.21463 -18.5415 -9.12256 -18.5415 -9.64064 GPRESSAVG: 3849000 28.4657 15.0346 -9.60431 15.3499 0.865114 -18.7701 -8.7011 -18.8917 -9.64681 TIMING: 3849000 CPU: 10138.6, 0.00260854/step Wall: 10138.6, 0.00260854/step, 4.45699 hours remaining, 211.527344 MB of memory in use. ENERGY: 3849000 605.8157 1932.2090 1816.7861 114.7016 -212815.2993 18329.2851 0.0000 0.0000 34282.0097 -155734.4920 296.7820 -190016.5017 -155637.1211 299.5125 114.1749 153.7369 563411.4936 6.5538 6.5613 PRESSURE: 3850000 -100.666 -11.8402 -147.223 -11.8406 20.7393 -125.979 -147.223 -125.978 79.2754 GPRESSURE: 3850000 -79.3898 33.3225 -35.902 9.87576 19.1643 -28.8001 -246.244 -192.484 159.9 PRESSAVG: 3850000 5.26448 16.9657 -11.4077 16.9657 -12.1044 -2.34287 -11.4077 -2.34281 -7.27399 GPRESSAVG: 3850000 5.11118 16.9676 -10.5591 16.9698 -11.8147 -1.74849 -11.8215 -2.55613 -7.36088 TIMING: 3850000 CPU: 10141.2, 0.00259014/step Wall: 10141.2, 0.00259014/step, 4.42482 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3850000 664.3766 1878.5094 1837.3338 107.9255 -213148.8250 18385.1637 0.0000 0.0000 34622.7549 -155652.7611 299.7318 -190275.5159 -155554.9006 299.1010 -0.2170 33.2248 561907.5126 -4.7046 -4.6881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3850000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3850000 WRITING COORDINATES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3851000 -132.685 -96.6274 -25.4186 -96.6278 6.44752 37.1437 -25.4194 37.144 -18.9597 GPRESSURE: 3851000 -84.5043 -28.9283 19.6915 -145.788 24.0915 -14.0131 -1.57857 98.8135 3.61259 PRESSAVG: 3851000 -7.43197 17.4009 -0.297633 17.401 18.0411 -7.4435 -0.297587 -7.44349 -7.99217 GPRESSAVG: 3851000 -7.7199 17.0305 -0.492253 17.0967 18.1839 -7.13934 -0.0346757 -7.32715 -7.71562 TIMING: 3851000 CPU: 10144.1, 0.00290659/step Wall: 10144.1, 0.00290659/step, 4.96462 hours remaining, 211.527344 MB of memory in use. ENERGY: 3851000 678.1172 1898.9401 1835.7996 118.0837 -212571.2746 18039.0928 0.0000 0.0000 34606.2539 -155394.9873 299.5890 -190001.2412 -155309.1939 300.2176 -48.3990 -18.9334 561074.1059 0.8723 0.9161 PRESSURE: 3852000 -178.354 115.477 -55.1759 115.477 -127.817 5.97462 -55.1753 5.97667 -86.5544 GPRESSURE: 3852000 -149.876 128.393 -81.2497 166.233 -76.4379 2.5043 45.9642 12.4074 -74.4208 PRESSAVG: 3852000 -0.913212 17.7722 -12.797 17.7722 2.81719 -4.67047 -12.797 -4.67044 0.988679 GPRESSAVG: 3852000 -1.06821 18.1415 -12.7173 17.4659 2.68742 -5.19017 -12.6096 -4.49443 1.28181 TIMING: 3852000 CPU: 10146.7, 0.00259494/step Wall: 10146.7, 0.00259494/step, 4.43159 hours remaining, 211.527344 MB of memory in use. ENERGY: 3852000 631.8290 1928.7960 1845.5423 108.3680 -212463.5998 17958.7782 0.0000 0.0000 34610.3422 -155379.9441 299.6244 -189990.2863 -155283.7908 300.0259 -130.9087 -100.2449 562170.3087 0.9642 0.9670 LDB: ============= START OF LOAD BALANCING ============== 10150.9 LDB: ============== END OF LOAD BALANCING =============== 10150.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10150.9 LDB: ============= START OF LOAD BALANCING ============== 10151.1 LDB: Largest compute 5797 load 0.024944 is 20.7% of average load 0.120235 LDB: Average compute 0.001353 is 1.1% of average load 0.120235 LDB: TIME 10151.1 LOAD: AVG 0.120235 MAX 0.16554 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.766 MB LDB: TIME 10151.1 LOAD: AVG 0.120235 MAX 0.16554 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.766 MB LDB: TIME 10151.1 LOAD: AVG 0.120235 MAX 0.16554 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.766 MB LDB: ============== END OF LOAD BALANCING =============== 10151.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10151.1 PRESSURE: 3853000 -19.3569 -13.9318 31.1959 -13.9325 -71.4595 -90.2716 31.197 -90.2711 -85.1515 GPRESSURE: 3853000 39.7816 22.0538 155.153 -34.5222 -37.0597 -27.0583 -75.0913 -135.813 -84.4 PRESSAVG: 3853000 -36.5422 19.8324 -14.7156 19.8324 5.17492 11.1001 -14.7156 11.1 36.0524 GPRESSAVG: 3853000 -36.6224 19.4536 -14.4482 20.1836 5.12956 11.2244 -15.3343 11.3817 36.2804 TIMING: 3853000 CPU: 10149.3, 0.00260317/step Wall: 10149.3, 0.00260317/step, 4.44492 hours remaining, 210.554688 MB of memory in use. ENERGY: 3853000 644.3911 1894.4828 1829.2820 105.4365 -213204.5982 18284.8404 0.0000 0.0000 34676.6465 -155769.5189 300.1984 -190446.1654 -155678.9470 299.2291 -58.6560 -27.2260 562277.2090 1.5617 1.5959 PRESSURE: 3854000 177.104 49.8301 118.834 49.8307 -38.3675 30.6717 118.834 30.671 -123.474 GPRESSURE: 3854000 224.206 36.0924 140.115 18.7436 34.4811 27.5692 139.09 48.0388 -142.303 PRESSAVG: 3854000 -9.01264 -13.6262 14.4105 -13.6262 23.8967 11.8002 14.4105 11.8002 -16.8808 GPRESSAVG: 3854000 -9.09291 -13.7292 14.2271 -12.8121 23.9465 11.823 14.6253 11.7227 -17.1027 TIMING: 3854000 CPU: 10151.9, 0.00258887/step Wall: 10151.9, 0.00258887/step, 4.41978 hours remaining, 210.554688 MB of memory in use. ENERGY: 3854000 631.1595 1918.7153 1872.9959 115.6209 -212656.3217 18068.1611 0.0000 0.0000 34463.9512 -155585.7178 298.3571 -190049.6690 -155487.9056 299.2208 5.0873 38.7947 561964.7910 -0.6656 -0.7497 PRESSURE: 3855000 31.9628 -14.4471 45.2135 -14.4453 84.0312 70.7897 45.2142 70.7896 -183.581 GPRESSURE: 3855000 21.0951 -38.8095 -83.6462 35.6436 113.729 65.0674 117.14 16.9707 -105.37 PRESSAVG: 3855000 14.276 -2.81316 27.4461 -2.81315 -22.6923 -4.79646 27.4462 -4.7964 -3.44542 GPRESSAVG: 3855000 14.2646 -2.65006 26.8887 -3.20636 -22.918 -4.57803 27.5907 -4.61022 -3.2413 TIMING: 3855000 CPU: 10154.5, 0.00259158/step Wall: 10154.5, 0.00259158/step, 4.42368 hours remaining, 210.554688 MB of memory in use. ENERGY: 3855000 630.3830 1991.1871 1846.4383 105.3450 -212915.4420 18170.0689 0.0000 0.0000 34483.9530 -155688.0667 298.5302 -190172.0197 -155602.3638 299.4611 -22.5291 9.8180 561474.8130 -3.9539 -3.9649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3855000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3855000 WRITING COORDINATES TO RESTART FILE AT STEP 3855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3856000 -125.211 68.573 -115.605 68.5739 146.704 -52.0723 -115.605 -52.0735 -77.732 GPRESSURE: 3856000 -104.114 81.6242 -65.7106 149.315 191.416 -123.253 -117.831 5.25979 -43.0657 PRESSAVG: 3856000 -29.5962 1.94564 -11.9322 1.94565 18.6853 -5.08132 -11.9322 -5.08138 9.4959 GPRESSAVG: 3856000 -29.2086 1.70496 -11.3105 1.6919 18.5846 -4.97512 -11.8964 -5.17382 9.39641 TIMING: 3856000 CPU: 10157.1, 0.00263493/step Wall: 10157.1, 0.00263493/step, 4.49694 hours remaining, 210.679688 MB of memory in use. ENERGY: 3856000 680.7100 1853.8589 1840.0036 107.6536 -212962.8434 18192.8924 0.0000 0.0000 34483.8812 -155803.8437 298.5296 -190287.7249 -155712.1117 299.3189 -18.7464 14.7452 561564.5535 -0.4717 -0.4092 LDB: ============= START OF LOAD BALANCING ============== 10161.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10161.3 LDB: =============== DONE WITH MIGRATION ================ 10161.3 LDB: ============= START OF LOAD BALANCING ============== 10161.6 LDB: Largest compute 5797 load 0.024738 is 20.6% of average load 0.120345 LDB: Average compute 0.001351 is 1.1% of average load 0.120345 LDB: TIME 10161.6 LOAD: AVG 0.120345 MAX 0.170262 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.484 MB LDB: TIME 10161.6 LOAD: AVG 0.120345 MAX 0.170262 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.484 MB LDB: TIME 10161.6 LOAD: AVG 0.120345 MAX 0.170262 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.484 MB LDB: ============== END OF LOAD BALANCING =============== 10161.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10161.6 PRESSURE: 3857000 -268.91 -30.4481 -123.555 -30.448 -274.542 64.0017 -123.554 64.0018 -193.502 GPRESSURE: 3857000 -209.725 -13.4472 -45.983 -77.7639 -242.25 28.9529 -165.309 97.9183 -194.483 PRESSAVG: 3857000 2.97679 34.9924 -14.2314 34.9924 -30.829 -6.2259 -14.2314 -6.22595 24.8102 GPRESSAVG: 3857000 3.22369 35.0218 -14.4189 35.2783 -30.725 -6.1494 -14.4683 -6.31114 24.5936 TIMING: 3857000 CPU: 10159.8, 0.00260415/step Wall: 10159.8, 0.00260415/step, 4.4437 hours remaining, 211.457031 MB of memory in use. ENERGY: 3857000 671.7158 1887.9230 1838.5694 106.3735 -212912.6068 17897.7695 0.0000 0.0000 34619.0565 -155891.1991 299.6998 -190510.2556 -155795.4552 298.9397 -245.6512 -215.4860 564158.0253 -1.0140 -0.9692 PRESSURE: 3858000 -176.951 130.547 151.748 130.547 21.7908 78.534 151.748 78.5349 200.533 GPRESSURE: 3858000 -140.915 145.969 180.074 101.594 74.9004 84.5824 143.555 87.9747 206.762 PRESSAVG: 3858000 15.411 10.7928 -32.8907 10.7927 -1.22887 9.8134 -32.8908 9.81339 -3.10907 GPRESSAVG: 3858000 15.2753 11.0965 -33.2134 10.5115 -1.34825 9.33755 -32.7682 9.72554 -2.91632 TIMING: 3858000 CPU: 10162.3, 0.00259138/step Wall: 10162.3, 0.00259138/step, 4.42119 hours remaining, 211.457031 MB of memory in use. ENERGY: 3858000 644.3485 1899.7495 1855.4492 106.8902 -213551.4166 18272.6271 0.0000 0.0000 34599.9383 -156172.4138 299.5343 -190772.3521 -156078.1756 298.2636 15.1241 46.9155 561279.8195 3.6910 3.6702 PRESSURE: 3859000 -215.636 22.9701 -65.1586 22.9698 -30.6146 136.89 -65.1583 136.89 -199.252 GPRESSURE: 3859000 -214.813 25.8202 -19.6222 42.13 10.713 100.861 -65.9781 171.448 -146.576 PRESSAVG: 3859000 -9.11982 6.31665 33.929 6.31668 12.1036 -11.245 33.929 -11.2449 3.23196 GPRESSAVG: 3859000 -9.26922 6.68419 33.8896 6.26078 12.0617 -10.8974 33.886 -11.2227 3.27087 TIMING: 3859000 CPU: 10164.9, 0.00259171/step Wall: 10164.9, 0.00259171/step, 4.42103 hours remaining, 211.457031 MB of memory in use. ENERGY: 3859000 651.2127 1890.5083 1836.9211 107.4602 -212759.9789 17873.7825 0.0000 0.0000 34768.9847 -155631.1094 300.9978 -190400.0941 -155530.4146 299.0407 -148.5008 -116.8922 562101.5624 2.0719 2.0211 PRESSURE: 3860000 -271.857 9.23831 -235.061 9.2385 -19.053 18.6159 -235.062 18.6162 -38.0294 GPRESSURE: 3860000 -240.622 12.031 -82.5395 19.9553 12.4447 57.5709 -255.101 44.908 -4.19925 PRESSAVG: 3860000 15.2106 -6.16314 -3.854 -6.16316 -14.3202 6.78768 -3.85402 6.78768 -1.57292 GPRESSAVG: 3860000 15.2153 -6.43309 -3.33304 -5.67592 -14.2099 7.23461 -3.83887 6.71951 -1.93997 TIMING: 3860000 CPU: 10167.5, 0.00258826/step Wall: 10167.5, 0.00258826/step, 4.41443 hours remaining, 211.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860000 630.0564 1866.9977 1851.8809 112.9215 -212550.9389 17941.1482 0.0000 0.0000 34506.6182 -155641.3159 298.7264 -190147.9341 -155546.8822 299.1368 -109.6466 -77.4588 563527.1741 -0.2275 -0.3115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3860000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3860000 WRITING COORDINATES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10171.7 LDB: ============== END OF LOAD BALANCING =============== 10171.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10171.7 LDB: ============= START OF LOAD BALANCING ============== 10171.9 LDB: Largest compute 5797 load 0.023995 is 19.9% of average load 0.120291 LDB: Average compute 0.001348 is 1.1% of average load 0.120291 LDB: TIME 10171.9 LOAD: AVG 0.120291 MAX 0.168058 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 10171.9 LOAD: AVG 0.120291 MAX 0.168058 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: TIME 10171.9 LOAD: AVG 0.120291 MAX 0.168058 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10171.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10172 PRESSURE: 3861000 159.174 103.936 126.909 103.935 -93.0472 130.411 126.91 130.411 -46.4947 GPRESSURE: 3861000 218.626 132.373 91.7032 160.205 -93.5933 134.184 46.8165 82.3922 -7.18932 PRESSAVG: 3861000 -20.6462 10.6956 2.92511 10.6956 14.801 -22.5463 2.92513 -22.5463 -4.62991 GPRESSAVG: 3861000 -20.6068 10.4558 2.88893 10.8863 14.1876 -22.6275 2.73958 -22.7231 -4.14543 TIMING: 3861000 CPU: 10170.1, 0.00262333/step Wall: 10170.1, 0.00262333/step, 4.4735 hours remaining, 212.800781 MB of memory in use. ENERGY: 3861000 614.5371 1952.7807 1831.8533 102.1970 -212788.2973 17992.2297 0.0000 0.0000 34947.8230 -155346.8765 302.5460 -190294.6995 -155250.9238 300.4822 6.5441 39.2811 561978.7367 -3.4917 -3.5216 PRESSURE: 3862000 -363.621 -23.3599 -171.333 -23.3619 -289.822 68.7877 -171.334 68.7864 -186.661 GPRESSURE: 3862000 -316.408 51.0851 -174.702 -50.5959 -271.402 84.5838 -153.044 58.8831 -158.924 PRESSAVG: 3862000 29.5269 -13.0424 30.8833 -13.0424 -56.1427 -14.4106 30.8834 -14.4107 15.0442 GPRESSAVG: 3862000 29.4499 -12.7354 31.0007 -13.5754 -56.2245 -14.5519 31.0573 -14.371 15.0003 TIMING: 3862000 CPU: 10172.7, 0.00258871/step Wall: 10172.7, 0.00258871/step, 4.41375 hours remaining, 213.003906 MB of memory in use. ENERGY: 3862000 699.9940 1939.7274 1830.0608 97.0380 -212633.6431 17939.2052 0.0000 0.0000 34636.5026 -155491.1151 299.8509 -190127.6177 -155397.1326 299.7915 -280.0347 -248.9114 563878.7341 -3.8572 -3.9248 PRESSURE: 3863000 82.8899 30.7797 -74.3034 30.781 44.9924 -86.7068 -74.3039 -86.7062 218.442 GPRESSURE: 3863000 115.242 -6.21334 -76.8925 57.4568 115.286 -110.535 -96.023 -64.1033 213.792 PRESSAVG: 3863000 -55.6682 -14.9493 4.36433 -14.9494 49.425 17.4448 4.36428 17.4449 10.7512 GPRESSAVG: 3863000 -55.5101 -15.2199 4.45592 -14.3101 49.4763 17.4544 4.40384 17.3967 10.6886 TIMING: 3863000 CPU: 10175.3, 0.00258941/step Wall: 10175.3, 0.00258941/step, 4.41422 hours remaining, 213.003906 MB of memory in use. ENERGY: 3863000 686.5596 1871.0416 1848.1857 103.0507 -213426.2674 18488.5765 0.0000 0.0000 34588.1938 -155840.6593 299.4327 -190428.8532 -155749.2240 299.4852 115.4414 148.1066 559776.1227 1.5027 1.5516 PRESSURE: 3864000 103.616 22.4063 3.0162 22.4075 -6.84895 -139.334 3.01721 -139.332 -199.03 GPRESSURE: 3864000 99.9618 -1.00177 7.04522 -68.475 5.06866 -151.659 58.6817 -50.4658 -112.802 PRESSAVG: 3864000 8.19226 -2.82604 14.0887 -2.82601 4.9052 -23.6975 14.0887 -23.6974 -1.30932 GPRESSAVG: 3864000 8.41371 -2.52363 14.0278 -3.18393 4.78103 -23.5458 13.882 -23.5169 -1.24512 TIMING: 3864000 CPU: 10177.9, 0.00258719/step Wall: 10177.9, 0.00258719/step, 4.40973 hours remaining, 213.003906 MB of memory in use. ENERGY: 3864000 603.1673 1821.8096 1843.7130 115.5308 -212871.5585 18158.0031 0.0000 0.0000 34523.4763 -155805.8584 298.8724 -190329.3347 -155709.0593 298.8137 -34.0875 -2.5906 562269.6364 3.9294 3.9832 LDB: ============= START OF LOAD BALANCING ============== 10182.1 LDB: ============== END OF LOAD BALANCING =============== 10182.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10182.1 LDB: ============= START OF LOAD BALANCING ============== 10182.3 LDB: Largest compute 5797 load 0.023225 is 19.3% of average load 0.120286 LDB: Average compute 0.001352 is 1.1% of average load 0.120286 LDB: TIME 10182.3 LOAD: AVG 0.120286 MAX 0.166345 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.293 MB LDB: TIME 10182.3 LOAD: AVG 0.120286 MAX 0.166345 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.492 MB LDB: TIME 10182.3 LOAD: AVG 0.120286 MAX 0.166345 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10182.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10182.3 PRESSURE: 3865000 -170.066 -17.0287 -129.043 -17.0282 -88.4233 -33.8643 -129.043 -33.8628 59.2665 GPRESSURE: 3865000 -117.13 5.40171 -155.905 22.8367 -104.168 -135.719 -40.4847 15.4665 101.276 PRESSAVG: 3865000 32.8299 13.8541 -37.9138 13.8541 13.0003 -6.04909 -37.9138 -6.04909 -25.7802 GPRESSAVG: 3865000 32.8547 13.3329 -37.8133 14.106 12.9198 -6.43396 -38.024 -6.12791 -25.9199 TIMING: 3865000 CPU: 10180.5, 0.00260683/step Wall: 10180.5, 0.00260683/step, 4.44247 hours remaining, 211.644531 MB of memory in use. ENERGY: 3865000 633.4791 1964.6591 1832.5824 106.9816 -213150.5368 18140.9713 0.0000 0.0000 34560.3751 -155911.4881 299.1918 -190471.8633 -155819.4923 298.8674 -66.4077 -40.0073 562914.9289 6.6833 6.6182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3865000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3865000 WRITING COORDINATES TO RESTART FILE AT STEP 3865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3866000 -51.8299 -3.70366 -42.2726 -3.70409 -255.256 -8.93957 -42.2733 -8.93797 125.913 GPRESSURE: 3866000 -69.713 15.3053 -47.6493 -32.595 -186.49 -52.095 -1.92521 -19.8349 173.677 PRESSAVG: 3866000 -15.7329 -13.0733 -4.12725 -13.0733 4.9528 17.908 -4.12723 17.9079 1.95174 GPRESSAVG: 3866000 -15.9408 -12.9557 -3.93849 -12.8104 4.77188 18.1389 -4.22477 18.1168 2.22345 TIMING: 3866000 CPU: 10183.2, 0.00265279/step Wall: 10183.2, 0.00265279/step, 4.52005 hours remaining, 211.644531 MB of memory in use. ENERGY: 3866000 629.0925 1958.9767 1856.3474 104.6544 -213139.2569 18152.2082 0.0000 0.0000 34701.6186 -155736.3591 300.4146 -190437.9777 -155641.4563 298.8351 -60.3912 -27.5087 562746.4428 -2.9428 -2.9818 PRESSURE: 3867000 -198.277 -30.9931 14.0464 -30.9943 -150.729 41.2685 14.046 41.2689 -438.234 GPRESSURE: 3867000 -137.672 -55.4165 17.5557 -68.531 -129.766 8.9467 -3.07038 30.617 -410.132 PRESSAVG: 3867000 -1.89219 2.16672 9.12226 2.16669 16.6348 -5.68182 9.12223 -5.6818 -9.61293 GPRESSAVG: 3867000 -1.91622 2.63721 9.31629 1.75274 16.8233 -5.41791 9.30523 -5.77897 -9.86448 TIMING: 3867000 CPU: 10185.8, 0.00258538/step Wall: 10185.8, 0.00258538/step, 4.40448 hours remaining, 211.644531 MB of memory in use. ENERGY: 3867000 677.9072 1898.1089 1845.1093 101.1971 -212898.1639 17968.9136 0.0000 0.0000 34848.4138 -155558.5140 301.6854 -190406.9278 -155465.3335 298.7309 -262.4132 -225.8568 563157.2885 1.7099 1.6809 PRESSURE: 3868000 23.4574 41.9155 -79.3869 41.9165 -69.486 14.1755 -79.3863 14.1763 200.142 GPRESSURE: 3868000 74.8257 14.6172 -114.328 62.8529 -21.7399 15.7533 -9.154 45.3206 197.936 PRESSAVG: 3868000 -2.9444 13.2194 -7.83536 13.2194 13.2582 -23.8546 -7.83529 -23.8546 -3.9083 GPRESSAVG: 3868000 -2.98971 12.9282 -8.06372 13.4982 13.1219 -24.2039 -7.41286 -24.0243 -3.6966 TIMING: 3868000 CPU: 10188.3, 0.00258379/step Wall: 10188.3, 0.00258379/step, 4.40105 hours remaining, 211.644531 MB of memory in use. ENERGY: 3868000 644.6169 1890.8877 1861.2268 102.1699 -212727.8532 18258.1339 0.0000 0.0000 34558.5736 -155412.2445 299.1762 -189970.8181 -155325.9668 299.6516 51.3713 83.6740 563440.3902 2.1352 2.1452 LDB: ============= START OF LOAD BALANCING ============== 10192.5 LDB: ============== END OF LOAD BALANCING =============== 10192.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10192.5 LDB: ============= START OF LOAD BALANCING ============== 10192.7 LDB: Largest compute 5797 load 0.024189 is 20.1% of average load 0.120331 LDB: Average compute 0.001346 is 1.1% of average load 0.120331 LDB: TIME 10192.7 LOAD: AVG 0.120331 MAX 0.166146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 10192.7 LOAD: AVG 0.120331 MAX 0.166146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 10192.7 LOAD: AVG 0.120331 MAX 0.166146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 10192.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10192.8 PRESSURE: 3869000 25.1923 -107.574 -57.5078 -107.573 -2.96704 -182.992 -57.5077 -182.993 -80.4379 GPRESSURE: 3869000 87.7499 -210.861 -58.4242 -165.037 -3.35433 -139.875 -89.705 -140.958 -39.3397 PRESSAVG: 3869000 1.3674 -41.4959 -22.975 -41.4959 18.2131 3.07405 -22.975 3.074 -22.6734 GPRESSAVG: 3869000 1.38856 -41.4629 -22.6079 -41.5588 18.4591 3.52264 -23.3615 3.11778 -22.8691 TIMING: 3869000 CPU: 10190.9, 0.00260287/step Wall: 10190.9, 0.00260287/step, 4.43283 hours remaining, 211.589844 MB of memory in use. ENERGY: 3869000 616.3360 1873.3370 1826.2931 99.7271 -212742.6743 17990.9622 0.0000 0.0000 34859.0998 -155476.9191 301.7779 -190336.0189 -155378.7949 299.7672 -19.4042 15.0186 562356.0140 -1.0310 -1.0071 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3870000 WRITING COORDINATES TO RESTART FILE AT STEP 3870000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3870000 -96.7282 59.3736 129.552 59.3725 17.3815 1.38568 129.552 1.3858 -179.365 GPRESSURE: 3870000 -86.8132 23.5609 122.296 87.1848 56.1226 13.5518 144.639 2.81434 -119.635 PRESSAVG: 3870000 9.17559 13.4672 2.62005 13.4672 -19.3249 -8.89967 2.62005 -8.89965 9.65237 GPRESSAVG: 3870000 8.77964 13.3608 2.39975 13.3634 -19.3224 -8.99116 2.70659 -8.9657 9.91435 TIMING: 3870000 CPU: 10193.6, 0.00265579/step Wall: 10193.6, 0.00265579/step, 4.52221 hours remaining, 211.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870000 630.2554 1894.9928 1843.9111 98.5275 -212672.1394 18011.0365 0.0000 0.0000 34424.8710 -155768.5450 298.0188 -190193.4160 -155677.0816 299.6344 -86.2371 -50.1087 562316.0253 -0.1656 -0.2095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3870000 WRITING VELOCITIES TO RESTART FILE AT STEP 3870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3871000 19.9311 -8.61379 -125.579 -8.6141 39.5028 -139.382 -125.578 -139.38 153.247 GPRESSURE: 3871000 59.4173 97.4114 -53.554 14.3772 84.5577 -155.983 -151.484 -130.564 176.376 PRESSAVG: 3871000 -6.75765 9.98913 -13.1784 9.98915 -17.519 14.9302 -13.1784 14.9302 32.7977 GPRESSAVG: 3871000 -6.63651 10.2146 -13.738 10.0707 -17.6157 14.9429 -13.5067 15.3198 32.5883 TIMING: 3871000 CPU: 10196.2, 0.00259972/step Wall: 10196.2, 0.00259972/step, 4.42602 hours remaining, 211.792969 MB of memory in use. ENERGY: 3871000 651.9919 1898.4579 1842.8425 115.9901 -213231.9874 18372.4590 0.0000 0.0000 34640.0537 -155710.1924 299.8816 -190350.2461 -155619.1151 299.1272 70.8935 106.7837 562076.8475 2.8404 2.7787 PRESSURE: 3872000 -31.1857 -15.784 100.089 -15.7846 291.172 41.4145 100.088 41.4146 -159.361 GPRESSURE: 3872000 -54.4017 -35.1375 122.008 -45.601 381.082 82.1853 98.1083 16.2239 -145.656 PRESSAVG: 3872000 -8.36138 6.99304 36.9079 6.99306 18.4438 18.0057 36.9079 18.0057 -13.093 GPRESSAVG: 3872000 -8.43278 6.84422 37.3046 6.69116 18.3936 18.1259 36.9977 17.5653 -13.0406 TIMING: 3872000 CPU: 10198.8, 0.00258791/step Wall: 10198.8, 0.00258791/step, 4.40521 hours remaining, 211.792969 MB of memory in use. ENERGY: 3872000 628.3567 1938.4480 1844.7362 108.4099 -213217.8408 18298.3270 0.0000 0.0000 34499.9662 -155899.5966 298.6689 -190399.5629 -155804.8954 298.6790 33.5416 60.3414 562556.5558 -1.0035 -1.0266 LDB: ============= START OF LOAD BALANCING ============== 10202.9 LDB: ============== END OF LOAD BALANCING =============== 10202.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10202.9 LDB: ============= START OF LOAD BALANCING ============== 10203.2 LDB: Largest compute 5797 load 0.025943 is 21.6% of average load 0.120278 LDB: Average compute 0.001351 is 1.1% of average load 0.120278 LDB: TIME 10203.2 LOAD: AVG 0.120278 MAX 0.167617 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 10203.2 LOAD: AVG 0.120278 MAX 0.167617 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: TIME 10203.2 LOAD: AVG 0.120278 MAX 0.167617 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: ============== END OF LOAD BALANCING =============== 10203.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10203.2 PRESSURE: 3873000 -28.9884 111.599 -61.5431 111.598 36.4685 -10.348 -61.5431 -10.3497 -142.02 GPRESSURE: 3873000 45.6852 77.5476 -25.0459 103.522 -35.6063 -48.6292 -86.6912 -20.0871 -52.8578 PRESSAVG: 3873000 -11.8558 33.8473 -9.27373 33.8473 0.287133 11.4461 -9.2737 11.4461 7.26207 GPRESSAVG: 3873000 -11.5376 33.8086 -9.20442 34.1448 0.0425905 11.4501 -9.25351 11.4988 7.36199 TIMING: 3873000 CPU: 10201.4, 0.0026012/step Wall: 10201.4, 0.0026012/step, 4.42709 hours remaining, 210.687500 MB of memory in use. ENERGY: 3873000 654.1820 1872.0673 1847.9852 109.4812 -212766.7644 18081.5721 0.0000 0.0000 34468.5789 -155732.8978 298.3971 -190201.4767 -155639.7014 298.8751 -44.8465 -14.2596 562448.8746 -1.4355 -1.3777 PRESSURE: 3874000 -228.554 -59.2199 -16.0902 -59.2201 -106.667 -96.9226 -16.0911 -96.9214 -173.831 GPRESSURE: 3874000 -141.758 -66.1148 -6.65099 -60.8962 -90.8804 -45.6361 -20.1406 -140.245 -175.79 PRESSAVG: 3874000 -17.0407 20.8058 5.7954 20.8058 31.4048 1.43793 5.79544 1.43797 -20.8762 GPRESSAVG: 3874000 -17.0795 20.8057 5.40848 20.7263 31.4254 1.64478 5.57396 1.63978 -20.8279 TIMING: 3874000 CPU: 10204, 0.00258433/step Wall: 10204, 0.00258433/step, 4.39768 hours remaining, 210.687500 MB of memory in use. ENERGY: 3874000 693.2607 1908.2267 1851.5332 98.2480 -212381.7331 17943.3273 0.0000 0.0000 34552.3191 -155334.8182 299.1221 -189887.1372 -155235.1777 300.1922 -169.6840 -136.1428 562320.4974 -2.1707 -2.1607 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3875000 WRITING COORDINATES TO RESTART FILE AT STEP 3875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3875000 184.845 -71.0352 102.162 -71.0352 -216.733 74.3946 102.161 74.3931 80.9137 GPRESSURE: 3875000 225.998 -33.4159 39.0162 -112.62 -134.909 154.743 113.698 66.4016 63.8261 PRESSAVG: 3875000 -29.196 -3.47894 24.0856 -3.47895 37.7312 -8.39439 24.0856 -8.39439 -15.0606 GPRESSAVG: 3875000 -29.083 -3.1481 24.3409 -3.90891 37.9837 -8.57713 24.0814 -8.18692 -15.2266 TIMING: 3875000 CPU: 10206.6, 0.00261037/step Wall: 10206.6, 0.00261037/step, 4.44126 hours remaining, 210.687500 MB of memory in use. ENERGY: 3875000 614.2086 1939.5435 1851.1761 111.7080 -213042.7477 18099.8812 0.0000 0.0000 34532.5696 -155893.6606 298.9511 -190426.2303 -155800.8817 299.7683 16.3421 51.6383 561565.2017 -2.1751 -2.1086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3875000 PRESSURE: 3876000 23.2219 -51.2447 199.966 -51.2437 -191.024 -2.03856 199.966 -2.03881 17.6645 GPRESSURE: 3876000 45.7964 28.0432 131.921 -100.535 -118.672 56.2889 176.999 22.0558 19.847 PRESSAVG: 3876000 12.5253 -17.3663 -5.45878 -17.3663 -24.5095 24.4161 -5.45876 24.4161 25.7286 GPRESSAVG: 3876000 12.4749 -17.5421 -5.23147 -16.825 -24.5717 24.7976 -5.24512 23.9295 25.886 TIMING: 3876000 CPU: 10209.2, 0.00258602/step Wall: 10209.2, 0.00258602/step, 4.3991 hours remaining, 210.687500 MB of memory in use. ENERGY: 3876000 641.0766 1895.1491 1878.4306 106.1992 -213005.3296 18121.3326 0.0000 0.0000 34417.6373 -155945.5042 297.9561 -190363.1414 -155848.1181 298.7499 -50.0459 -17.6762 562474.7902 4.5815 4.5964 LDB: ============= START OF LOAD BALANCING ============== 10213.3 LDB: ============== END OF LOAD BALANCING =============== 10213.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10213.3 LDB: ============= START OF LOAD BALANCING ============== 10213.6 LDB: Largest compute 5797 load 0.025054 is 20.8% of average load 0.120323 LDB: Average compute 0.001354 is 1.1% of average load 0.120323 LDB: TIME 10213.6 LOAD: AVG 0.120323 MAX 0.165886 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 10213.6 LOAD: AVG 0.120323 MAX 0.165886 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 10213.6 LOAD: AVG 0.120323 MAX 0.165886 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 10213.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10213.6 PRESSURE: 3877000 44.8829 -59.7024 37.6196 -59.7022 187.308 32.9815 37.6197 32.9817 67.6747 GPRESSURE: 3877000 76.8074 -181.034 65.2656 -104.181 221.398 -25.9817 -3.63725 79.6552 113.036 PRESSAVG: 3877000 -29.4256 -10.7914 16.33 -10.7913 9.02534 -14.7655 16.3299 -14.7655 12.2563 GPRESSAVG: 3877000 -29.5939 -11.2963 16.2947 -10.8779 9.30063 -14.9331 16.1383 -14.6925 12.3885 TIMING: 3877000 CPU: 10211.8, 0.00260793/step Wall: 10211.8, 0.00260793/step, 4.43565 hours remaining, 212.355469 MB of memory in use. ENERGY: 3877000 656.8939 1947.7489 1845.2328 97.4281 -212666.2724 18097.6544 0.0000 0.0000 34472.9927 -155548.3216 298.4353 -190021.3143 -155447.7597 299.2604 99.9551 137.0806 562628.6253 -2.7147 -2.6349 PRESSURE: 3878000 -8.70413 32.9583 48.8068 32.9586 0.299971 -85.3915 48.8069 -85.3935 -267.252 GPRESSURE: 3878000 72.7001 63.1773 87.2691 -27.9257 8.02823 -0.084983 -13.1784 -70.4323 -255.02 PRESSAVG: 3878000 -13.2217 1.18201 23.6043 1.18203 6.773 -2.90894 23.6043 -2.90896 2.40327 GPRESSAVG: 3878000 -12.9696 1.0435 23.1385 1.42163 6.6672 -2.99327 23.8633 -3.2861 2.22497 TIMING: 3878000 CPU: 10214.4, 0.00259575/step Wall: 10214.4, 0.00259575/step, 4.41422 hours remaining, 212.500000 MB of memory in use. ENERGY: 3878000 603.8968 1910.5833 1878.2454 89.7533 -212957.0536 18100.6135 0.0000 0.0000 34780.4213 -155593.5400 301.0968 -190373.9613 -155493.1048 299.0467 -91.8854 -58.0971 563194.0297 -1.3485 -1.3591 PRESSURE: 3879000 65.1796 62.0784 -29.3853 62.0796 79.9157 4.23079 -29.3851 4.23144 175.556 GPRESSURE: 3879000 66.6125 40.7494 -82.9504 15.1421 148.933 23.4588 -27.6252 -33.982 203.278 PRESSAVG: 3879000 4.34711 19.9044 4.97957 19.9044 10.889 -1.29659 4.97955 -1.29665 -13.0694 GPRESSAVG: 3879000 4.41064 19.3035 4.89108 20.1136 11.0172 -1.22366 5.32058 -0.816151 -13.3736 TIMING: 3879000 CPU: 10217, 0.00259859/step Wall: 10217, 0.00259859/step, 4.41833 hours remaining, 212.500000 MB of memory in use. ENERGY: 3879000 627.8438 1943.9261 1838.8882 106.9989 -213207.1723 18425.1834 0.0000 0.0000 34350.8302 -155913.5017 297.3778 -190264.3319 -155817.5037 299.3240 106.8838 139.6079 562531.0751 0.7223 0.6847 PRESSURE: 3880000 201.814 18.5856 130.192 18.5858 77.2996 -33.1369 130.192 -33.1358 62.042 GPRESSURE: 3880000 231.276 44.9591 115.701 26.1166 170.363 -10.4148 116.779 -37.1545 34.4646 PRESSAVG: 3880000 -14.998 -10.263 26.351 -10.2631 0.38587 -33.8695 26.351 -33.8695 13.6214 GPRESSAVG: 3880000 -15.1177 -10.1249 26.1622 -10.0501 0.287886 -34.3961 26.2505 -33.7885 13.973 TIMING: 3880000 CPU: 10219.6, 0.00259886/step Wall: 10219.6, 0.00259886/step, 4.41806 hours remaining, 212.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880000 606.1999 1884.5372 1858.2235 114.4315 -213231.9241 18505.5982 0.0000 0.0000 34528.1523 -155734.7815 298.9129 -190262.9338 -155640.4755 299.3086 113.7186 145.3678 562462.0867 -0.3303 -0.2856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3880000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3880000 WRITING COORDINATES TO RESTART FILE AT STEP 3880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10223.8 LDB: ============== END OF LOAD BALANCING =============== 10223.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10223.8 LDB: ============= START OF LOAD BALANCING ============== 10224 LDB: Largest compute 5797 load 0.024298 is 20.2% of average load 0.120282 LDB: Average compute 0.001347 is 1.1% of average load 0.120282 LDB: TIME 10224 LOAD: AVG 0.120282 MAX 0.168199 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 10224 LOAD: AVG 0.120282 MAX 0.168199 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.754 MB LDB: TIME 10224 LOAD: AVG 0.120282 MAX 0.168199 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.754 MB LDB: ============== END OF LOAD BALANCING =============== 10224 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10224.1 PRESSURE: 3881000 -57.0603 139.053 -104.455 139.054 185.982 -31.9658 -104.455 -31.9674 -54.305 GPRESSURE: 3881000 -37.6008 141.425 29.2183 150.565 175.016 -40.963 -186.638 -2.22551 39.8791 PRESSAVG: 3881000 50.6292 20.7502 1.57898 20.7502 -22.1284 14.1179 1.579 14.1179 -30.0369 GPRESSAVG: 3881000 50.5835 20.8363 2.23585 20.8506 -22.1569 14.3911 1.13965 14.3141 -29.6285 TIMING: 3881000 CPU: 10222.2, 0.00267699/step Wall: 10222.2, 0.00267699/step, 4.55014 hours remaining, 212.808594 MB of memory in use. ENERGY: 3881000 613.9700 1831.6092 1870.1300 106.4968 -212864.0944 18292.8527 0.0000 0.0000 34586.4873 -155562.5482 299.4179 -190149.0355 -155473.1600 300.1087 24.8721 59.0982 563890.3047 -0.5120 -0.4006 PRESSURE: 3882000 -38.1254 50.6606 80.2371 50.6603 162.695 48.5825 80.2383 48.5831 127.509 GPRESSURE: 3882000 67.107 61.8678 31.197 72.3469 156.776 42.4013 138.768 17.6645 134.982 PRESSAVG: 3882000 -23.3413 13.8624 16.2838 13.8624 21.615 6.5072 16.2838 6.5072 4.92953 GPRESSAVG: 3882000 -23.1409 14.0741 15.6389 13.5134 21.6785 6.51772 17.241 6.36884 4.68352 TIMING: 3882000 CPU: 10224.8, 0.00259145/step Wall: 10224.8, 0.00259145/step, 4.40402 hours remaining, 212.808594 MB of memory in use. ENERGY: 3882000 660.6856 1833.2007 1874.4187 116.1603 -213044.9358 18400.8604 0.0000 0.0000 34372.0004 -155787.6098 297.5610 -190159.6102 -155699.2816 299.2715 84.0264 119.6216 562878.4714 1.0677 1.0737 PRESSURE: 3883000 -204.094 114.816 -65.3841 114.817 149.5 -42.8787 -65.3846 -42.879 -31.822 GPRESSURE: 3883000 -150.296 74.8841 -49.4103 78.9061 156.58 -70.7383 -60.3211 -26.862 -4.16872 PRESSAVG: 3883000 1.6465 -6.41528 -13.9609 -6.41529 23.152 -4.44512 -13.9609 -4.44509 -8.59223 GPRESSAVG: 3883000 1.56208 -6.52173 -13.8112 -6.27902 23.0706 -4.21141 -14.549 -4.27884 -8.56408 TIMING: 3883000 CPU: 10227.4, 0.00259346/step Wall: 10227.4, 0.00259346/step, 4.40672 hours remaining, 212.808594 MB of memory in use. ENERGY: 3883000 636.1500 1866.8641 1843.6753 105.8633 -213108.8040 18042.4263 0.0000 0.0000 34768.3470 -155845.4781 300.9923 -190613.8251 -155753.8875 298.9350 -28.8053 0.7051 561520.3611 5.4021 5.3562 PRESSURE: 3884000 -91.7525 -51.9296 9.23451 -51.9303 -199.06 -161.276 9.23503 -161.276 -149.074 GPRESSURE: 3884000 -158.27 -14.3296 -15.8053 -60.2643 -96.071 -120.177 10.0397 -159.096 -88.395 PRESSAVG: 3884000 34.9102 6.47859 -26.2381 6.47858 -49.2148 -18.8601 -26.2381 -18.8601 4.91341 GPRESSAVG: 3884000 34.8136 6.72246 -26.0249 6.65198 -49.1559 -18.9139 -26.2859 -18.9714 5.0652 TIMING: 3884000 CPU: 10230, 0.00259417/step Wall: 10230, 0.00259417/step, 4.40721 hours remaining, 212.808594 MB of memory in use. ENERGY: 3884000 630.5435 1896.8961 1837.7581 117.7863 -212923.7443 18079.3012 0.0000 0.0000 34716.4339 -155645.0251 300.5428 -190361.4590 -155557.8324 299.1132 -146.6288 -114.2453 562854.0441 -3.1304 -3.0924 LDB: ============= START OF LOAD BALANCING ============== 10234.2 LDB: ============== END OF LOAD BALANCING =============== 10234.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10234.2 LDB: ============= START OF LOAD BALANCING ============== 10234.4 LDB: Largest compute 5797 load 0.023250 is 19.3% of average load 0.120291 LDB: Average compute 0.001343 is 1.1% of average load 0.120291 LDB: TIME 10234.4 LOAD: AVG 0.120291 MAX 0.168457 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.938 MB LDB: TIME 10234.4 LOAD: AVG 0.120291 MAX 0.168457 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.941 MB LDB: TIME 10234.4 LOAD: AVG 0.120291 MAX 0.168457 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.941 MB LDB: ============== END OF LOAD BALANCING =============== 10234.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10234.4 PRESSURE: 3885000 477.146 4.10874 7.9632 4.10927 400.023 21.8283 7.96383 21.8306 310.55 GPRESSURE: 3885000 511.186 31.6653 -42.7402 -11.4229 451.953 84.0601 -9.06786 32.3949 319.692 PRESSAVG: 3885000 36.8589 -32.5793 -10.0188 -32.5793 -16.1323 10.4848 -10.0188 10.4849 4.25072 GPRESSAVG: 3885000 36.9695 -32.5403 -10.1011 -32.6638 -16.2788 10.8555 -10.1452 10.4167 4.01821 TIMING: 3885000 CPU: 10232.6, 0.00261047/step Wall: 10232.6, 0.00261047/step, 4.43417 hours remaining, 212.101562 MB of memory in use. ENERGY: 3885000 621.0273 1914.9054 1841.9727 107.8296 -213179.9161 18463.4450 0.0000 0.0000 34530.5470 -155700.1891 298.9336 -190230.7360 -155597.1210 299.2739 395.9064 427.6105 560739.7354 8.3258 8.2363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3885000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3885000 WRITING COORDINATES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3886000 53.0555 154.379 33.4111 154.379 31.8017 -22.3135 33.411 -22.3144 3.10935 GPRESSURE: 3886000 125.579 179.882 21.4309 92.4636 26.0661 -64.7562 47.4602 14.9355 40.9679 PRESSAVG: 3886000 11.5718 -14.385 -32.1815 -14.385 3.92699 -10.2246 -32.1815 -10.2246 -19.8818 GPRESSAVG: 3886000 11.4864 -14.2023 -32.0504 -14.3792 3.98281 -10.5854 -31.8578 -10.0327 -19.7595 TIMING: 3886000 CPU: 10235.3, 0.00264884/step Wall: 10235.3, 0.00264884/step, 4.49862 hours remaining, 212.304688 MB of memory in use. ENERGY: 3886000 643.7205 1875.3470 1841.7380 110.2605 -213207.3929 18497.1854 0.0000 0.0000 34752.1606 -155486.9810 300.8521 -190239.1416 -155394.2483 299.8804 29.3222 64.2042 563203.4784 -1.4610 -1.4301 PRESSURE: 3887000 -249.628 -93.298 -195.049 -93.2974 70.3012 -137.829 -195.049 -137.83 138.173 GPRESSURE: 3887000 -173.88 -117.146 -226.575 -68.8446 20.8529 -154.293 -196.233 -130.284 205.043 PRESSAVG: 3887000 -8.84704 -35.8881 1.38135 -35.8881 -0.387594 -1.2493 1.38134 -1.24929 12.6178 GPRESSAVG: 3887000 -8.74136 -35.7393 1.15192 -36.0734 -0.1996 -0.792147 1.3881 -1.48089 12.4308 TIMING: 3887000 CPU: 10237.9, 0.00259538/step Wall: 10237.9, 0.00259538/step, 4.4071 hours remaining, 212.304688 MB of memory in use. ENERGY: 3887000 641.0753 1887.4121 1822.9730 100.5718 -212681.5735 18166.6563 0.0000 0.0000 34580.2095 -155482.6756 299.3635 -190062.8851 -155386.1686 299.4726 -13.7178 17.3387 562920.6795 1.1277 1.1633 PRESSURE: 3888000 -149.76 -66.9395 91.3349 -66.9401 -89.254 103.728 91.336 103.727 13.1736 GPRESSURE: 3888000 -109.518 14.7524 182.937 -109.971 -99.1679 103.788 71.4246 80.0761 80.0217 PRESSAVG: 3888000 30.7432 17.3705 -5.92026 17.3705 4.76049 -21.7664 -5.92023 -21.7664 -1.89834 GPRESSAVG: 3888000 30.48 16.9255 -5.28661 17.4306 4.72383 -21.6204 -6.16757 -21.2296 -1.55593 TIMING: 3888000 CPU: 10240.5, 0.00258741/step Wall: 10240.5, 0.00258741/step, 4.39284 hours remaining, 212.304688 MB of memory in use. ENERGY: 3888000 631.0062 1880.0094 1850.5122 101.6504 -212683.4724 18005.1389 0.0000 0.0000 34579.0851 -155636.0703 299.3538 -190215.1554 -155544.2823 299.6799 -75.2800 -42.8879 562120.9286 11.2018 11.2160 LDB: ============= START OF LOAD BALANCING ============== 10244.6 LDB: ============== END OF LOAD BALANCING =============== 10244.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10244.6 LDB: ============= START OF LOAD BALANCING ============== 10244.9 LDB: Largest compute 5797 load 0.025502 is 21.2% of average load 0.120236 LDB: Average compute 0.001347 is 1.1% of average load 0.120236 LDB: TIME 10244.9 LOAD: AVG 0.120236 MAX 0.169692 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.242 MB LDB: TIME 10244.9 LOAD: AVG 0.120236 MAX 0.169692 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: TIME 10244.9 LOAD: AVG 0.120236 MAX 0.169692 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: ============== END OF LOAD BALANCING =============== 10244.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10244.9 PRESSURE: 3889000 -197.712 -24.1183 67.3969 -24.1181 38.2562 208.117 67.3971 208.116 -91.6465 GPRESSURE: 3889000 -152.57 15.5025 20.6581 -54.8772 32.0618 218.747 105.241 244.366 -27.0698 PRESSAVG: 3889000 9.54719 1.69622 2.38634 1.69622 17.6016 1.55094 2.38632 1.5509 -6.63317 GPRESSAVG: 3889000 9.9908 1.59539 1.7154 1.74801 17.6147 1.02934 2.72887 1.46411 -6.77109 TIMING: 3889000 CPU: 10243.1, 0.00260055/step Wall: 10243.1, 0.00260055/step, 4.41443 hours remaining, 210.617188 MB of memory in use. ENERGY: 3889000 644.6812 1823.1064 1843.3693 113.1120 -212945.6570 18298.0735 0.0000 0.0000 34531.8883 -155691.4264 298.9452 -190223.3147 -155595.7851 299.5993 -83.7007 -49.1926 563026.4825 6.8385 6.9448 PRESSURE: 3890000 257.23 165.561 -43.0765 165.561 137.526 80.7877 -43.0772 80.7861 -254.839 GPRESSURE: 3890000 289.505 270.351 -45.8133 57.4766 134.105 46.9577 -27.5353 81.3278 -186.273 PRESSAVG: 3890000 6.88869 -1.2554 -23.856 -1.25541 40.9209 -13.0813 -23.856 -13.0813 -33.7436 GPRESSAVG: 3890000 6.5681 -1.07914 -23.7048 -1.36199 40.9359 -12.979 -23.862 -13.1304 -33.6598 TIMING: 3890000 CPU: 10245.7, 0.00259736/step Wall: 10245.7, 0.00259736/step, 4.4083 hours remaining, 210.617188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890000 649.4035 1844.8795 1869.9736 98.5095 -213282.0248 18432.7958 0.0000 0.0000 34563.5710 -155822.8918 299.2195 -190386.4627 -155727.5720 299.2284 46.6388 79.1127 562814.3893 4.6887 4.6147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3890000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3890000 WRITING COORDINATES TO RESTART FILE AT STEP 3890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3891000 -210.517 28.4601 -23.3987 28.4581 -236.194 40.0489 -23.399 40.0495 -120.969 GPRESSURE: 3891000 -208.944 17.6812 -55.7502 25.1927 -181.272 9.73592 -0.635647 -2.8427 -75.2238 PRESSAVG: 3891000 -36.39 -5.89072 -25.6487 -5.89071 30.7489 -13.1745 -25.6486 -13.1745 7.76866 GPRESSAVG: 3891000 -36.1711 -6.07744 -25.5721 -5.56551 30.6967 -13.4933 -25.7723 -12.8687 7.73288 TIMING: 3891000 CPU: 10248.4, 0.00274929/step Wall: 10248.4, 0.00274929/step, 4.66539 hours remaining, 210.617188 MB of memory in use. ENERGY: 3891000 624.6604 1901.9942 1828.5475 101.4808 -212588.6449 17878.4024 0.0000 0.0000 34489.2592 -155764.3005 298.5762 -190253.5597 -155665.8047 299.3855 -189.2268 -155.1465 561415.9198 0.7092 0.7528 PRESSURE: 3892000 -98.744 -36.3881 -48.0744 -36.3878 -85.723 45.1495 -48.0731 45.1492 10.1273 GPRESSURE: 3892000 -73.3781 11.6482 55.6052 -80.1087 -40.8593 38.7297 -64.7774 27.7337 43.3579 PRESSAVG: 3892000 -29.1778 19.774 -0.614066 19.774 31.0334 -13.1111 -0.614091 -13.111 9.39177 GPRESSAVG: 3892000 -29.4011 20.0783 -0.576361 19.4389 31.0493 -12.8091 -0.356939 -13.2019 9.40193 TIMING: 3892000 CPU: 10251, 0.00259616/step Wall: 10251, 0.00259616/step, 4.40483 hours remaining, 210.617188 MB of memory in use. ENERGY: 3892000 628.8285 1887.1227 1812.9483 114.8655 -212704.2600 18154.4948 0.0000 0.0000 34524.4305 -155581.5697 298.8806 -190106.0002 -155481.2783 298.9808 -58.1133 -23.6265 563253.0911 3.7491 3.6834 LDB: ============= START OF LOAD BALANCING ============== 10255.2 LDB: ============== END OF LOAD BALANCING =============== 10255.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10255.2 LDB: ============= START OF LOAD BALANCING ============== 10255.4 LDB: Largest compute 5797 load 0.026127 is 21.7% of average load 0.120215 LDB: Average compute 0.001348 is 1.1% of average load 0.120215 LDB: TIME 10255.4 LOAD: AVG 0.120215 MAX 0.167905 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 10255.4 LOAD: AVG 0.120215 MAX 0.167905 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 10255.4 LOAD: AVG 0.120215 MAX 0.167905 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10255.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10255.4 PRESSURE: 3893000 145.45 260.465 27.9174 260.466 -96.4103 -153.034 27.9169 -153.035 190.776 GPRESSURE: 3893000 127.466 213.615 -17.7676 239.312 -42.9334 -157.5 80.3972 -188.178 269.563 PRESSAVG: 3893000 -2.97945 -8.00248 -7.8009 -8.00251 -6.37512 2.09324 -7.8009 2.09322 -6.29085 GPRESSAVG: 3893000 -2.77356 -7.53557 -7.66388 -7.71955 -6.47333 1.78386 -7.83536 1.74035 -6.53773 TIMING: 3893000 CPU: 10253.6, 0.00260645/step Wall: 10253.6, 0.00260645/step, 4.42156 hours remaining, 212.218750 MB of memory in use. ENERGY: 3893000 648.9222 1840.1745 1857.7372 102.3924 -213291.0704 18402.0185 0.0000 0.0000 34667.0121 -155772.8136 300.1150 -190439.8257 -155677.2090 298.4143 79.9385 118.0317 561296.2852 -5.2151 -5.2615 PRESSURE: 3894000 -425.446 14.6623 -41.4189 14.6619 -79.5293 -71.744 -41.4187 -71.7429 -146.672 GPRESSURE: 3894000 -383.777 -37.7793 -60.9078 54.3435 -26.7054 -224.91 -54.3406 -29.9027 -140.771 PRESSAVG: 3894000 -35.0465 -10.0667 -48.8851 -10.0667 23.7397 5.20278 -48.8851 5.20276 25.2834 GPRESSAVG: 3894000 -35.1605 -10.4567 -49.0499 -10.2492 23.6201 5.44507 -48.254 5.21659 25.2624 TIMING: 3894000 CPU: 10256.2, 0.00258481/step Wall: 10256.2, 0.00258481/step, 4.38412 hours remaining, 212.289062 MB of memory in use. ENERGY: 3894000 652.2316 1903.9208 1830.8555 114.0404 -213129.8646 18100.0167 0.0000 0.0000 34534.7685 -155994.0310 298.9701 -190528.7995 -155891.0817 299.6303 -217.2157 -183.7512 562095.5671 4.6589 4.5740 PRESSURE: 3895000 180.002 -162.255 157.263 -162.256 11.1078 183.622 157.262 183.622 -71.4892 GPRESSURE: 3895000 247.501 -143.62 189.77 -203.538 76.704 149.452 171.366 173.547 -110.353 PRESSAVG: 3895000 2.23709 -9.59457 23.338 -9.59455 12.4975 -5.77694 23.338 -5.77686 9.72698 GPRESSAVG: 3895000 2.23009 -9.51985 23.4515 -9.79609 12.6639 -6.1116 22.8526 -5.92174 9.58185 TIMING: 3895000 CPU: 10258.8, 0.00257575/step Wall: 10258.8, 0.00257575/step, 4.36805 hours remaining, 212.289062 MB of memory in use. ENERGY: 3895000 597.2797 1905.2059 1834.7496 107.6098 -212811.1268 18186.0866 0.0000 0.0000 34534.2844 -155645.9107 298.9660 -190180.1952 -155556.0473 298.6860 39.8735 71.2838 562010.9845 8.1539 8.1586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3895000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3895000 WRITING COORDINATES TO RESTART FILE AT STEP 3895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3896000 45.174 -126.873 -73.8124 -126.872 -240.675 132.345 -73.8121 132.346 -139.255 GPRESSURE: 3896000 98.3889 -93.6719 -41.0651 -123.793 -249.261 127.059 -62.4356 128.63 -97.4522 PRESSAVG: 3896000 36.8478 -21.9413 -22.095 -21.9413 -28.36 9.26667 -22.095 9.26663 0.321462 GPRESSAVG: 3896000 37.1611 -21.8757 -22.4202 -21.8264 -28.4665 9.78643 -21.9442 9.28959 0.0915826 TIMING: 3896000 CPU: 10261.5, 0.00267235/step Wall: 10261.5, 0.00267235/step, 4.53111 hours remaining, 212.289062 MB of memory in use. ENERGY: 3896000 646.9858 1891.7394 1862.4640 109.7688 -212372.6251 18022.5215 0.0000 0.0000 34293.0827 -155546.0631 296.8779 -189839.1457 -155446.0649 299.8489 -111.5852 -82.7747 564652.1767 2.9364 2.9287 LDB: ============= START OF LOAD BALANCING ============== 10265.6 LDB: ============== END OF LOAD BALANCING =============== 10265.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10265.6 LDB: ============= START OF LOAD BALANCING ============== 10265.9 LDB: Largest compute 5797 load 0.026566 is 22.1% of average load 0.120252 LDB: Average compute 0.001346 is 1.1% of average load 0.120252 LDB: TIME 10265.9 LOAD: AVG 0.120252 MAX 0.167802 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.188 MB LDB: TIME 10265.9 LOAD: AVG 0.120252 MAX 0.167802 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.188 MB LDB: TIME 10265.9 LOAD: AVG 0.120252 MAX 0.167802 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.188 MB LDB: ============== END OF LOAD BALANCING =============== 10265.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10265.9 PRESSURE: 3897000 -119.432 83.1421 -208.352 83.1432 -24.6963 92.1478 -208.35 92.1485 36.6837 GPRESSURE: 3897000 -91.966 89.752 -159.121 54.6924 0.413112 101.037 -198.197 39.2773 77.4792 PRESSAVG: 3897000 -0.322977 -24.6205 -18.4451 -24.6205 -7.54131 21.1749 -18.4451 21.1748 -6.22341 GPRESSAVG: 3897000 -0.275182 -24.9464 -18.0021 -24.3352 -7.51428 21.078 -18.6569 20.9119 -6.20745 TIMING: 3897000 CPU: 10264.1, 0.00260114/step Wall: 10264.1, 0.00260114/step, 4.40966 hours remaining, 210.488281 MB of memory in use. ENERGY: 3897000 635.2162 1873.7694 1860.8363 117.0044 -212832.2481 18164.4731 0.0000 0.0000 34943.6149 -155237.3337 302.5096 -190180.9486 -155137.1776 299.5496 -35.8149 -4.6912 561918.3505 -4.6959 -4.6656 PRESSURE: 3898000 28.1875 137.215 -3.86098 137.215 -109.816 108.621 -3.86111 108.621 -20.3672 GPRESSURE: 3898000 17.3829 136.043 -63.6942 27.1197 9.96492 102.643 44.8253 105.383 -34.915 PRESSAVG: 3898000 54.4054 -18.3527 8.60365 -18.3528 -4.47014 8.44993 8.60366 8.4499 -28.3834 GPRESSAVG: 3898000 54.4144 -18.2071 8.30914 -18.4227 -4.33387 8.36958 8.65642 8.5428 -28.4886 TIMING: 3898000 CPU: 10266.6, 0.00258624/step Wall: 10266.6, 0.00258624/step, 4.38368 hours remaining, 210.945312 MB of memory in use. ENERGY: 3898000 595.4330 1833.1608 1840.9500 100.9189 -213113.0351 18146.0545 0.0000 0.0000 34536.8309 -156059.6869 298.9880 -190596.5178 -155964.2007 299.3654 -33.9984 -2.5224 562619.2945 7.1839 7.1973 PRESSURE: 3899000 9.62886 -187.852 2.94035 -187.852 -200.673 181.281 2.94066 181.282 163.932 GPRESSURE: 3899000 58.5916 -158.173 20.0449 -142.933 -160.998 114.179 -46.0861 264.594 165.244 PRESSAVG: 3899000 4.17066 -18.1866 16.5456 -18.1866 -2.8861 -10.9386 16.5456 -10.9386 6.66864 GPRESSAVG: 3899000 3.86473 -17.6864 16.8168 -18.1964 -3.14081 -10.6218 16.6536 -10.8277 7.23108 TIMING: 3899000 CPU: 10269.2, 0.00259402/step Wall: 10269.2, 0.00259402/step, 4.39615 hours remaining, 210.945312 MB of memory in use. ENERGY: 3899000 655.8296 1906.3503 1838.8315 99.5603 -213150.6898 18165.8534 0.0000 0.0000 34499.0428 -155985.2218 298.6609 -190484.2646 -155900.0213 298.0130 -9.0374 20.9458 562729.5884 2.6511 2.6517 PRESSURE: 3900000 -243.393 71.2093 -104.53 71.2087 -22.0378 26.7916 -104.529 26.7928 -106.644 GPRESSURE: 3900000 -182.891 132.934 -29.3612 124.301 2.89479 94.941 -108.374 48.9981 -81.049 PRESSAVG: 3900000 -29.2465 -34.9641 18.7014 -34.9642 20.4451 -15.5803 18.7014 -15.5803 18.2454 GPRESSAVG: 3900000 -29.0722 -35.3873 18.7352 -34.6402 20.7017 -15.9268 18.4494 -15.6994 18.1342 TIMING: 3900000 CPU: 10271.8, 0.00259135/step Wall: 10271.8, 0.00259135/step, 4.39089 hours remaining, 210.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900000 623.5385 1923.7343 1815.6802 107.6685 -212802.1192 18055.1433 0.0000 0.0000 34626.4998 -155649.8546 299.7643 -190276.3544 -155553.3197 299.0655 -124.0249 -87.0151 562957.6073 3.1480 3.2546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3900000 WRITING COORDINATES TO RESTART FILE AT STEP 3900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10276.6 LDB: ============== END OF LOAD BALANCING =============== 10276.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10276.6 LDB: ============= START OF LOAD BALANCING ============== 10276.8 LDB: Largest compute 5797 load 0.025266 is 21.0% of average load 0.120269 LDB: Average compute 0.001350 is 1.1% of average load 0.120269 LDB: TIME 10276.8 LOAD: AVG 0.120269 MAX 0.16803 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 10276.8 LOAD: AVG 0.120269 MAX 0.16803 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: TIME 10276.8 LOAD: AVG 0.120269 MAX 0.16803 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: ============== END OF LOAD BALANCING =============== 10276.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10276.8 PRESSURE: 3901000 -22.7672 -20.7907 49.1824 -20.7917 227.385 183.904 49.1829 183.901 -255.694 GPRESSURE: 3901000 26.6229 -76.3634 48.1651 17.7655 232.468 181.268 72.7639 131.419 -202.533 PRESSAVG: 3901000 4.93606 -17.2954 15.6527 -17.2954 8.87673 -29.0197 15.6527 -29.0197 3.95396 GPRESSAVG: 3901000 4.98409 -17.6815 15.2237 -17.3928 8.88378 -29.2262 15.9102 -28.6031 4.06971 TIMING: 3901000 CPU: 10275, 0.00320178/step Wall: 10275, 0.00320178/step, 5.42434 hours remaining, 211.460938 MB of memory in use. ENERGY: 3901000 627.9589 1903.7905 1846.6531 109.0294 -213488.4438 18443.1353 0.0000 0.0000 34387.5117 -156170.3648 297.6953 -190557.8765 -156075.2442 298.6525 -17.0254 18.8525 562925.5339 5.9223 5.9792 PRESSURE: 3902000 -91.7347 -128.53 -159.297 -128.531 -230.696 125.221 -159.297 125.22 -46.3013 GPRESSURE: 3902000 -62.2314 -162.512 -114.033 -152.013 -165.748 97.8902 -134.943 180.681 -42.7678 PRESSAVG: 3902000 13.2859 8.84199 1.83161 8.84199 5.53458 10.5153 1.83161 10.5153 -4.97078 GPRESSAVG: 3902000 13.2057 9.11207 1.87994 8.80406 5.67317 10.7461 1.73878 10.2996 -5.10994 TIMING: 3902000 CPU: 10277.6, 0.00258722/step Wall: 10277.6, 0.00258722/step, 4.38246 hours remaining, 211.460938 MB of memory in use. ENERGY: 3902000 672.6548 1847.3585 1871.9868 91.8056 -213223.6870 18203.8607 0.0000 0.0000 34568.0476 -155967.9730 299.2582 -190536.0206 -155872.8897 298.7129 -122.9108 -90.2490 562051.0865 4.6166 4.5897 PRESSURE: 3903000 -69.7243 -28.3729 -178.283 -28.3734 -204.898 -5.05131 -178.282 -5.05147 -243.762 GPRESSURE: 3903000 -52.422 -129.366 -146.011 44.3531 -170.726 4.85569 -170.352 33.7231 -185.342 PRESSAVG: 3903000 35.7806 -29.6075 -23.6547 -29.6075 -50.0236 -28.516 -23.6547 -28.516 10.6218 GPRESSAVG: 3903000 35.5728 -29.5122 -23.3218 -29.7491 -50.2184 -28.3964 -23.4293 -28.6199 11.0124 TIMING: 3903000 CPU: 10280.2, 0.00259305/step Wall: 10280.2, 0.00259305/step, 4.39163 hours remaining, 211.460938 MB of memory in use. ENERGY: 3903000 653.8256 1854.1096 1828.0964 116.4256 -212490.6226 17969.7173 0.0000 0.0000 34382.5924 -155685.8556 297.6527 -190068.4480 -155582.6721 298.9394 -172.7949 -136.1632 561682.3332 -1.2071 -1.2111 PRESSURE: 3904000 42.7188 32.2657 2.91425 32.2662 36.2625 31.7424 2.91414 31.742 122.049 GPRESSURE: 3904000 57.2521 -2.94909 -75.6046 110.392 91.5663 38.8296 46.1566 33.8373 142.987 PRESSAVG: 3904000 32.1031 -17.6231 9.93579 -17.6231 -43.5176 -10.4176 9.93577 -10.4176 1.28865 GPRESSAVG: 3904000 32.4631 -17.4827 9.88531 -17.6737 -43.6897 -10.4108 9.77462 -10.5364 1.03004 TIMING: 3904000 CPU: 10282.8, 0.00259828/step Wall: 10282.8, 0.00259828/step, 4.39975 hours remaining, 211.460938 MB of memory in use. ENERGY: 3904000 652.4468 1851.7035 1858.8564 108.8524 -212985.5457 18390.5511 0.0000 0.0000 34581.9250 -155541.2106 299.3784 -190123.1355 -155443.3212 299.8289 67.0100 97.2684 562680.7659 -3.3753 -3.3989 LDB: ============= START OF LOAD BALANCING ============== 10286.9 LDB: ============== END OF LOAD BALANCING =============== 10286.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10286.9 LDB: ============= START OF LOAD BALANCING ============== 10287.2 LDB: Largest compute 5797 load 0.027471 is 22.8% of average load 0.120286 LDB: Average compute 0.001354 is 1.1% of average load 0.120286 LDB: TIME 10287.2 LOAD: AVG 0.120286 MAX 0.168401 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 10287.2 LOAD: AVG 0.120286 MAX 0.168401 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: TIME 10287.2 LOAD: AVG 0.120286 MAX 0.168401 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10287.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10287.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3905000 WRITING COORDINATES TO RESTART FILE AT STEP 3905000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3905000 -67.2382 -191.827 39.3459 -191.827 152.378 139.717 39.3466 139.719 96.5053 GPRESSURE: 3905000 -62.7883 -279.498 106.796 -190.286 223.867 143.511 -101.343 111.304 111.646 PRESSAVG: 3905000 20.2527 -8.92249 -17.1684 -8.92251 -16.7801 0.00490183 -17.1684 0.00485569 -7.08357 GPRESSAVG: 3905000 20.0399 -9.25928 -17.4886 -9.0697 -16.6625 0.354187 -16.9528 -0.00327819 -7.26669 TIMING: 3905000 CPU: 10285.4, 0.00262245/step Wall: 10285.4, 0.00262245/step, 4.43995 hours remaining, 211.273438 MB of memory in use. ENERGY: 3905000 661.2112 1856.6687 1839.4678 115.5516 -212949.8207 18431.7356 0.0000 0.0000 34476.5145 -155568.6714 298.4658 -190045.1858 -155476.3228 299.6618 60.5485 90.9081 562946.7278 -1.2037 -1.2964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3905000 WRITING VELOCITIES TO RESTART FILE AT STEP 3905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3906000 61.6757 66.3766 31.0343 66.3765 83.2281 0.365842 31.0346 0.366743 17.256 GPRESSURE: 3906000 81.249 124.933 110.192 133.616 143.722 -43.735 -81.3489 -16.1347 27.484 PRESSAVG: 3906000 -7.67515 5.97803 -1.93653 5.97803 12.723 -25.4847 -1.93654 -25.4847 11.8423 GPRESSAVG: 3906000 -7.70549 6.47472 -1.74515 6.36818 12.6203 -26.2427 -2.27487 -25.5615 11.9527 TIMING: 3906000 CPU: 10288, 0.00259984/step Wall: 10288, 0.00259984/step, 4.40095 hours remaining, 211.273438 MB of memory in use. ENERGY: 3906000 658.2288 1838.5160 1838.2161 106.8063 -212753.3964 18218.7747 0.0000 0.0000 34413.2353 -155679.6190 297.9180 -190092.8543 -155585.7381 299.2282 54.0533 84.1516 563125.2914 5.6301 5.6225 PRESSURE: 3907000 -53.2567 2.87809 -172.194 2.87743 122.893 -54.9779 -172.192 -54.978 -127.156 GPRESSURE: 3907000 -9.74889 1.47241 -200.218 -86.427 126.937 -35.1064 -122.858 -56.5177 -90.3932 PRESSAVG: 3907000 -16.179 17.4835 -40.2922 17.4835 19.2684 -11.0082 -40.2922 -11.0082 18.9397 GPRESSAVG: 3907000 -16.1321 16.9757 -40.6444 17.6978 19.2733 -10.6729 -40.2381 -11.4049 18.8218 TIMING: 3907000 CPU: 10290.6, 0.00259366/step Wall: 10290.6, 0.00259366/step, 4.38977 hours remaining, 211.273438 MB of memory in use. ENERGY: 3907000 610.3885 1871.3791 1859.7062 94.3014 -212510.4734 17932.6043 0.0000 0.0000 34673.4965 -155468.5973 300.1711 -190142.0938 -155373.8634 299.9238 -19.1734 8.9315 560834.2111 7.3430 7.3210 PRESSURE: 3908000 51.4718 60.9169 175.134 60.9174 -133.344 -39.6888 175.135 -39.6881 -77.399 GPRESSURE: 3908000 39.1763 88.6898 185.172 4.44278 -72.4351 -57.3139 91.5356 14.7254 -34.3086 PRESSAVG: 3908000 -5.76696 -3.44013 3.42642 -3.44012 8.42094 -1.91067 3.42645 -1.91069 -11.0423 GPRESSAVG: 3908000 -5.75689 -3.05922 3.41693 -4.13039 8.6148 -1.70073 3.04091 -1.73377 -11.1238 TIMING: 3908000 CPU: 10293.2, 0.00259146/step Wall: 10293.2, 0.00259146/step, 4.38532 hours remaining, 211.273438 MB of memory in use. ENERGY: 3908000 637.9910 1835.4856 1859.1089 111.0968 -212840.5573 18247.8423 0.0000 0.0000 34495.1797 -155653.8530 298.6274 -190149.0327 -155568.4913 299.2173 -53.0905 -22.5225 563160.2402 -2.7961 -2.7553 LDB: ============= START OF LOAD BALANCING ============== 10297.4 LDB: ============== END OF LOAD BALANCING =============== 10297.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10297.4 LDB: ============= START OF LOAD BALANCING ============== 10297.6 LDB: Largest compute 5797 load 0.025888 is 21.5% of average load 0.120314 LDB: Average compute 0.001350 is 1.1% of average load 0.120314 LDB: TIME 10297.6 LOAD: AVG 0.120314 MAX 0.168243 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.52 MB LDB: TIME 10297.6 LOAD: AVG 0.120314 MAX 0.168243 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 10297.6 LOAD: AVG 0.120314 MAX 0.168243 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10297.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10297.6 PRESSURE: 3909000 -177.525 56.2175 149.906 56.2169 -287.071 -70.8052 149.906 -70.8053 -154.127 GPRESSURE: 3909000 -128.442 32.5918 155.825 41.2077 -255.445 -37.2094 157.43 -14.9817 -136.947 PRESSAVG: 3909000 -7.8993 15.2707 7.05826 15.2707 5.98718 0.47552 7.05825 0.475526 9.62357 GPRESSAVG: 3909000 -7.50539 15.49 7.21279 15.1524 5.53337 0.348888 7.26215 0.728675 9.93428 TIMING: 3909000 CPU: 10295.8, 0.00260625/step Wall: 10295.8, 0.00260625/step, 4.40962 hours remaining, 212.871094 MB of memory in use. ENERGY: 3909000 678.8831 1870.3669 1832.5612 108.3133 -212342.1313 17946.8563 0.0000 0.0000 34359.2375 -155545.9130 297.4506 -189905.1505 -155452.1639 299.4011 -206.2412 -173.6113 563332.0448 2.5705 2.6541 PRESSURE: 3910000 -7.05518 157.132 83.4367 157.133 -147.639 -66.5391 83.4377 -66.5392 69.096 GPRESSURE: 3910000 0.448243 259.457 149.841 89.0882 -79.3537 -23.1461 64.5889 -129.941 84.035 PRESSAVG: 3910000 -40.0131 -1.63936 23.106 -1.6394 12.3595 -20.858 23.1061 -20.858 36.9944 GPRESSAVG: 3910000 -40.2568 -1.87804 22.9897 -1.1774 12.7996 -20.7073 23.6428 -20.9903 36.8559 TIMING: 3910000 CPU: 10298.4, 0.00258822/step Wall: 10298.4, 0.00258822/step, 4.3784 hours remaining, 213.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910000 646.3154 1860.2522 1835.1319 107.8999 -213138.4495 18326.7777 0.0000 0.0000 34701.0953 -155660.9771 300.4100 -190362.0724 -155566.2828 299.5774 -28.5327 1.7099 561451.8376 3.1136 3.1329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3910000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3910000 WRITING COORDINATES TO RESTART FILE AT STEP 3910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3911000 -4.48919 -32.6194 48.8128 -32.6202 -25.7808 156.726 48.8139 156.724 -202.811 GPRESSURE: 3911000 43.1925 23.5225 33.4425 -39.4314 10.9353 165.521 47.1962 102.02 -184.167 PRESSAVG: 3911000 -2.05735 -14.6011 -2.12225 -14.601 2.38889 1.8858 -2.12223 1.88582 -3.42901 GPRESSAVG: 3911000 -2.11265 -14.9017 -2.61961 -15.0665 2.40353 2.01033 -2.15018 1.89101 -3.53858 TIMING: 3911000 CPU: 10301.1, 0.00265305/step Wall: 10301.1, 0.00265305/step, 4.48733 hours remaining, 213.074219 MB of memory in use. ENERGY: 3911000 664.3733 1914.8780 1839.8229 102.5480 -213140.1683 18209.6526 0.0000 0.0000 34632.2654 -155776.6281 299.8142 -190408.8936 -155677.6695 299.2425 -77.6938 -43.3464 561755.5804 -1.0325 -1.0826 PRESSURE: 3912000 154.248 22.9756 16.734 22.9758 -381.642 -57.7898 16.7348 -57.7897 -195.981 GPRESSURE: 3912000 232.231 75.3072 44.8593 27.1955 -352.342 -15.9423 -96.4832 -45.5244 -210.123 PRESSAVG: 3912000 5.75213 3.63599 25.4081 3.636 -6.33797 9.22079 25.4081 9.22079 -5.33652 GPRESSAVG: 3912000 5.89811 3.6937 25.8656 3.92194 -6.30685 9.14311 25.0908 9.2278 -5.47165 TIMING: 3912000 CPU: 10303.7, 0.00259679/step Wall: 10303.7, 0.00259679/step, 4.39146 hours remaining, 213.074219 MB of memory in use. ENERGY: 3912000 644.8369 1868.2566 1843.0082 109.0858 -212947.5811 18024.6178 0.0000 0.0000 34638.7859 -155818.9900 299.8706 -190457.7759 -155724.0883 299.0862 -141.1250 -110.0783 560728.5057 -1.9741 -1.9601 LDB: ============= START OF LOAD BALANCING ============== 10307.8 LDB: ============== END OF LOAD BALANCING =============== 10307.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10307.8 LDB: ============= START OF LOAD BALANCING ============== 10308.1 LDB: Largest compute 5797 load 0.026309 is 21.9% of average load 0.120307 LDB: Average compute 0.001353 is 1.1% of average load 0.120307 LDB: TIME 10308.1 LOAD: AVG 0.120307 MAX 0.165151 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 10308.1 LOAD: AVG 0.120307 MAX 0.165151 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: TIME 10308.1 LOAD: AVG 0.120307 MAX 0.165151 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: ============== END OF LOAD BALANCING =============== 10308.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10308.1 PRESSURE: 3913000 -215.416 -13.4324 48.8939 -13.4325 -105.456 -105.472 48.8954 -105.472 41.4633 GPRESSURE: 3913000 -197.355 -3.11732 9.72134 -91.0887 -98.5399 -20.033 36.2127 -116.766 129.01 PRESSAVG: 3913000 0.513668 10.2917 -8.10557 10.2917 -8.39432 -29.4088 -8.10552 -29.4088 5.89137 GPRESSAVG: 3913000 0.836022 10.2484 -7.9285 10.1558 -8.36503 -29.3331 -7.89732 -29.5564 5.76848 TIMING: 3913000 CPU: 10306.3, 0.00259787/step Wall: 10306.3, 0.00259787/step, 4.39257 hours remaining, 212.621094 MB of memory in use. ENERGY: 3913000 662.2019 1841.5000 1860.6744 110.0792 -212977.5099 18095.4812 0.0000 0.0000 34550.5765 -155856.9968 299.1070 -190407.5733 -155759.8139 298.8864 -93.1363 -55.6282 560434.4697 -0.6631 -0.5868 PRESSURE: 3914000 -189.99 125.434 306.43 125.434 -70.4267 212.442 306.43 212.441 -194.97 GPRESSURE: 3914000 -254.703 3.2042 222.529 150.002 -28.9403 198.674 272.308 240.171 -72.0827 PRESSAVG: 3914000 14.2059 -8.48606 6.78305 -8.48603 -4.51473 30.0772 6.78304 30.0771 0.405763 GPRESSAVG: 3914000 14.213 -9.06614 6.57255 -8.20605 -4.37744 30.311 6.97811 30.2431 0.364258 TIMING: 3914000 CPU: 10308.8, 0.00259463/step Wall: 10308.8, 0.00259463/step, 4.38636 hours remaining, 212.621094 MB of memory in use. ENERGY: 3914000 691.4981 1887.7556 1822.8196 111.7903 -212431.1351 17866.7230 0.0000 0.0000 34432.8419 -155617.7066 298.0878 -190050.5485 -155530.0393 299.3858 -151.7955 -118.5752 561982.3111 3.3656 3.3999 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3915000 WRITING COORDINATES TO RESTART FILE AT STEP 3915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3915000 143.853 44.4469 -11.8671 44.4467 -272.397 -70.1041 -11.8677 -70.104 -150.062 GPRESSURE: 3915000 163.095 7.87199 55.9709 91.1503 -229.568 -86.9091 -4.14914 -40.1359 -103.646 PRESSAVG: 3915000 15.3436 -10.6778 -9.54284 -10.6778 -6.90666 2.83222 -9.54285 2.83221 1.31715 GPRESSAVG: 3915000 15.4453 -10.5334 -9.58483 -10.8065 -7.05619 2.68011 -9.43428 2.58758 1.35591 TIMING: 3915000 CPU: 10311.5, 0.00264028/step Wall: 10311.5, 0.00264028/step, 4.4628 hours remaining, 212.621094 MB of memory in use. ENERGY: 3915000 684.6679 1842.8247 1857.9493 103.3713 -213048.8763 18126.8901 0.0000 0.0000 34683.4483 -155749.7248 300.2573 -190433.1731 -155653.2884 299.6276 -92.8683 -56.7063 561630.4717 3.2514 3.2483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3915000 PRESSURE: 3916000 -13.196 -234.211 -33.427 -234.21 69.3527 231.896 -33.4266 231.897 -109.05 GPRESSURE: 3916000 71.8167 -198.581 24.4174 -220.687 167.969 216.741 -35.7025 195.401 -180.001 PRESSAVG: 3916000 -13.3469 -1.41098 -3.15144 -1.41099 16.4478 -1.79105 -3.15146 -1.79106 13.3409 GPRESSAVG: 3916000 -13.555 -0.836151 -3.46618 -1.57685 16.614 -2.30684 -3.23987 -1.52997 13.2557 TIMING: 3916000 CPU: 10314.1, 0.00259356/step Wall: 10314.1, 0.00259356/step, 4.38312 hours remaining, 212.621094 MB of memory in use. ENERGY: 3916000 612.2078 1914.7842 1833.2167 112.9184 -212715.2583 18098.9262 0.0000 0.0000 34333.7119 -155809.4932 297.2296 -190143.2050 -155710.0879 299.2446 -17.6311 19.9284 562430.7460 5.4806 5.4382 LDB: ============= START OF LOAD BALANCING ============== 10318.2 LDB: ============== END OF LOAD BALANCING =============== 10318.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10318.2 LDB: ============= START OF LOAD BALANCING ============== 10318.5 LDB: Largest compute 5798 load 0.025088 is 20.9% of average load 0.120246 LDB: Average compute 0.001353 is 1.1% of average load 0.120246 LDB: TIME 10318.5 LOAD: AVG 0.120246 MAX 0.169345 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 10318.5 LOAD: AVG 0.120246 MAX 0.169345 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 10318.5 LOAD: AVG 0.120246 MAX 0.169345 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10318.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10318.5 PRESSURE: 3917000 -56.9239 68.6331 -113.193 68.6333 -73.1567 -120.399 -113.191 -120.401 236.933 GPRESSURE: 3917000 3.87994 69.017 29.5529 101.945 -56.2321 -110.377 -161.984 -36.0912 266.813 PRESSAVG: 3917000 4.46623 -9.34772 10.8182 -9.34768 -26.2205 17.2476 10.8182 17.2476 20.597 GPRESSAVG: 3917000 4.42349 -9.33211 11.0459 -9.58585 -26.1967 17.8089 10.4568 17.6831 20.693 TIMING: 3917000 CPU: 10316.7, 0.00261096/step Wall: 10316.7, 0.00261096/step, 4.4118 hours remaining, 210.246094 MB of memory in use. ENERGY: 3917000 662.1605 1929.6120 1865.8203 102.2648 -213127.4209 18127.4097 0.0000 0.0000 34488.6029 -155951.5507 298.5705 -190440.1536 -155857.4787 298.2236 35.6175 71.4868 559485.4376 -0.3858 -0.3601 PRESSURE: 3918000 -216.361 50.8946 97.9811 50.8955 -0.973329 105.426 97.9798 105.426 -83.5795 GPRESSURE: 3918000 -206.009 -4.68733 208.031 63.7733 104.5 120.058 14.4815 43.0718 -97.2458 PRESSAVG: 3918000 -22.577 12.2465 25.2416 12.2465 8.89168 -1.10605 25.2416 -1.10604 7.28395 GPRESSAVG: 3918000 -22.7105 12.1776 24.7289 12.6555 8.92508 -1.44043 25.9538 -0.992751 7.43876 TIMING: 3918000 CPU: 10319.3, 0.00259218/step Wall: 10319.3, 0.00259218/step, 4.37934 hours remaining, 210.246094 MB of memory in use. ENERGY: 3918000 639.2966 1896.8443 1830.4714 116.4041 -212810.1211 17968.4793 0.0000 0.0000 34498.7787 -155859.8467 298.6586 -190358.6254 -155766.1421 298.6088 -100.3046 -66.2516 561370.7429 -2.1338 -2.1155 PRESSURE: 3919000 95.9139 -59.0399 -7.55434 -59.0396 -189.452 141.315 -7.5551 141.314 -33.6209 GPRESSURE: 3919000 80.6893 -32.4138 -10.9352 -100.299 -138.001 92.8621 -101.755 104.269 18.3067 PRESSAVG: 3919000 -44.3525 4.52882 2.25978 4.52882 45.6677 -5.90013 2.25978 -5.90017 -2.57955 GPRESSAVG: 3919000 -44.3648 4.16193 2.57422 4.64797 45.8176 -5.56112 1.98615 -6.14771 -2.71016 TIMING: 3919000 CPU: 10321.9, 0.0025918/step Wall: 10321.9, 0.0025918/step, 4.37799 hours remaining, 210.246094 MB of memory in use. ENERGY: 3919000 648.0831 1903.8816 1849.3389 94.3611 -212619.4694 18034.2428 0.0000 0.0000 34341.5092 -155748.0528 297.2971 -190089.5620 -155655.1636 298.8036 -42.3863 -13.0017 562614.0217 -0.4214 -0.4191 PRESSURE: 3920000 69.9352 142.665 -19.1161 142.665 -52.8148 115.078 -19.1169 115.08 -64.3404 GPRESSURE: 3920000 90.1371 163.098 -1.47287 36.5704 -18.2445 151.205 -2.7584 85.3636 -18.3905 PRESSAVG: 3920000 16.0667 15.8964 -20.6194 15.8963 -16.6627 25.1481 -20.6194 25.148 5.85591 GPRESSAVG: 3920000 16.1959 16.2319 -20.6723 15.7383 -16.7616 25.6907 -20.869 25.1446 5.89758 TIMING: 3920000 CPU: 10324.5, 0.00259017/step Wall: 10324.5, 0.00259017/step, 4.37452 hours remaining, 210.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920000 642.4014 1868.2746 1847.4422 101.0747 -212649.0657 18005.7105 0.0000 0.0000 34693.6612 -155490.5011 300.3457 -190184.1623 -155390.4075 299.1753 -15.7400 17.8340 562178.7419 1.7533 1.7773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3920000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3920000 WRITING COORDINATES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10328.6 LDB: ============== END OF LOAD BALANCING =============== 10328.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10328.6 LDB: ============= START OF LOAD BALANCING ============== 10328.9 LDB: Largest compute 5797 load 0.025188 is 20.9% of average load 0.120231 LDB: Average compute 0.001352 is 1.1% of average load 0.120231 LDB: TIME 10328.9 LOAD: AVG 0.120231 MAX 0.167793 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 10328.9 LOAD: AVG 0.120231 MAX 0.167793 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 10328.9 LOAD: AVG 0.120231 MAX 0.167793 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 10328.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10328.9 PRESSURE: 3921000 -46.1229 124.494 85.3638 124.493 -150.627 -10.6239 85.3628 -10.6242 -69.8442 GPRESSURE: 3921000 -74.4273 159.072 71.5024 85.3966 -98.5668 -32.6376 74.369 -38.6124 2.67105 PRESSAVG: 3921000 6.7454 -17.9591 9.41735 -17.9591 -4.55182 17.4213 9.41734 17.4214 1.10012 GPRESSAVG: 3921000 6.6233 -18.1407 9.30394 -18.1749 -4.58097 17.1016 9.64182 17.6427 1.35164 TIMING: 3921000 CPU: 10327.1, 0.00261757/step Wall: 10327.1, 0.00261757/step, 4.42007 hours remaining, 213.125000 MB of memory in use. ENERGY: 3921000 673.6081 1842.3095 1828.5572 118.4605 -212835.7479 18218.8976 0.0000 0.0000 34647.4602 -155506.4549 299.9457 -190153.9151 -155423.5228 300.3628 -88.8648 -56.7743 562633.8033 1.0979 1.1313 PRESSURE: 3922000 -439.708 -6.07106 152.381 -6.07025 -64.5896 -15.8445 152.382 -15.8447 -72.0008 GPRESSURE: 3922000 -379.778 30.3476 91.1877 4.71001 -60.3087 -111.669 136.08 9.66373 -37.6498 PRESSAVG: 3922000 -36.3945 -15.3206 8.13422 -15.3205 5.94498 22.4056 8.13419 22.4055 34.9138 GPRESSAVG: 3922000 -36.4378 -15.4823 7.92227 -14.8372 6.20073 22.6957 8.12792 22.1421 34.8141 TIMING: 3922000 CPU: 10329.7, 0.00258658/step Wall: 10329.7, 0.00258658/step, 4.36701 hours remaining, 213.136719 MB of memory in use. ENERGY: 3922000 631.4111 1844.5278 1889.8006 122.0948 -212201.0574 17897.0409 0.0000 0.0000 34594.8629 -155221.3194 299.4904 -189816.1823 -155124.4692 300.0334 -192.0994 -159.2455 564041.1647 1.4881 1.5257 PRESSURE: 3923000 -138.35 -94.8139 136.121 -94.8134 -98.7266 128.48 136.123 128.48 105.025 GPRESSURE: 3923000 -110.187 -24.8613 127.251 -161.453 -11.0391 208.239 142.499 132.536 101.661 PRESSAVG: 3923000 -25.8155 35.7944 3.93461 35.7944 -2.84434 -9.20671 3.9346 -9.2067 42.6482 GPRESSAVG: 3923000 -25.9234 35.5461 4.01626 36.1076 -2.63756 -9.20341 3.75749 -9.14093 42.6242 TIMING: 3923000 CPU: 10332.3, 0.00259682/step Wall: 10332.3, 0.00259682/step, 4.38357 hours remaining, 213.136719 MB of memory in use. ENERGY: 3923000 635.9336 1849.6132 1860.8881 118.8291 -212647.3105 18144.4072 0.0000 0.0000 34475.9248 -155561.7146 298.4607 -190037.6394 -155465.2240 300.2913 -44.0174 -6.5215 563146.2977 4.6628 4.6878 PRESSURE: 3924000 -326.715 45.3759 -144.633 45.3762 -137.672 -85.5806 -144.633 -85.5808 -4.90025 GPRESSURE: 3924000 -260.88 74.34 -155.068 35.1136 -100.737 -182.709 -117.136 -75.7986 -14.9969 PRESSAVG: 3924000 -8.55827 5.56566 -15.3428 5.56569 0.834967 9.8262 -15.3428 9.82621 11.869 GPRESSAVG: 3924000 -8.47507 5.52595 -15.1307 5.39977 0.892003 9.29224 -15.131 9.95639 11.8014 TIMING: 3924000 CPU: 10334.9, 0.00259909/step Wall: 10334.9, 0.00259909/step, 4.38669 hours remaining, 213.136719 MB of memory in use. ENERGY: 3924000 620.3262 1888.8404 1824.8966 106.3663 -212681.6467 17872.3833 0.0000 0.0000 34606.5239 -155762.3100 299.5913 -190368.8339 -155659.1901 299.2543 -156.4289 -125.5379 563252.8695 1.3819 1.4061 LDB: ============= START OF LOAD BALANCING ============== 10339 LDB: ============== END OF LOAD BALANCING =============== 10339 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10339 LDB: ============= START OF LOAD BALANCING ============== 10339.3 LDB: Largest compute 5797 load 0.025196 is 20.9% of average load 0.120270 LDB: Average compute 0.001356 is 1.1% of average load 0.120270 LDB: TIME 10339.3 LOAD: AVG 0.12027 MAX 0.16713 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.934 MB LDB: TIME 10339.3 LOAD: AVG 0.12027 MAX 0.16713 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.934 MB LDB: TIME 10339.3 LOAD: AVG 0.12027 MAX 0.16713 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.934 MB LDB: ============== END OF LOAD BALANCING =============== 10339.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10339.3 PRESSURE: 3925000 -67.7873 -183.122 57.1645 -183.122 -132.639 -36.2143 57.164 -36.2131 -47.027 GPRESSURE: 3925000 -52.3555 -70.2997 136.722 -128.221 -42.5345 -8.59792 39.3659 -19.9704 -57.8178 PRESSAVG: 3925000 -33.9608 17.6224 0.711963 17.6224 14.7103 -40.8005 0.711974 -40.8005 19.3768 GPRESSAVG: 3925000 -34.0439 17.8422 0.634812 17.4184 14.587 -40.5901 0.396135 -40.6305 19.5807 TIMING: 3925000 CPU: 10337.5, 0.00261922/step Wall: 10337.5, 0.00261922/step, 4.41994 hours remaining, 211.453125 MB of memory in use. ENERGY: 3925000 612.6538 1824.6674 1816.0496 91.6804 -212837.1517 17959.9907 0.0000 0.0000 34557.9444 -155974.1654 299.1708 -190532.1098 -155879.0833 299.4886 -82.4845 -50.9026 561717.2140 0.0421 0.0413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3925000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3925000 WRITING COORDINATES TO RESTART FILE AT STEP 3925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3926000 -162.959 -149.953 127.373 -149.954 -82.4705 -34.2716 127.372 -34.2712 -264.328 GPRESSURE: 3926000 -110.096 -130.717 211.781 -111.791 -67.9686 33.6497 122.77 -143.522 -236.214 PRESSAVG: 3926000 3.67872 15.5565 11.7889 15.5565 -1.9264 13.2301 11.7889 13.2301 6.86892 GPRESSAVG: 3926000 3.86861 14.9704 11.6311 15.7038 -1.75816 13.3279 11.4467 12.9129 6.6361 TIMING: 3926000 CPU: 10340.1, 0.00263688/step Wall: 10340.1, 0.00263688/step, 4.44901 hours remaining, 211.453125 MB of memory in use. ENERGY: 3926000 602.1744 1885.8735 1833.3266 117.4945 -212899.9272 17960.8687 0.0000 0.0000 34357.0891 -156143.1004 297.4320 -190500.1895 -156042.9480 297.8805 -169.9191 -138.0927 563119.7120 2.8737 2.9155 PRESSURE: 3927000 54.9312 -148.51 -142.01 -148.511 128.189 -150.25 -142.01 -150.252 12.9942 GPRESSURE: 3927000 5.18076 -199.183 -145.644 -159.938 226.984 -160.117 -161.436 -152.329 69.3721 PRESSAVG: 3927000 1.25616 -29.5839 -13.0109 -29.584 5.70096 22.1317 -13.0109 22.1316 5.54908 GPRESSAVG: 3927000 1.08739 -29.3036 -13.4719 -29.8006 5.36557 22.0474 -12.4638 22.1734 5.99874 TIMING: 3927000 CPU: 10342.7, 0.00259597/step Wall: 10342.7, 0.00259597/step, 4.37926 hours remaining, 211.453125 MB of memory in use. ENERGY: 3927000 630.9908 1845.6735 1870.5293 108.8252 -213025.0650 18302.3033 0.0000 0.0000 34659.5344 -155607.2085 300.0503 -190266.7429 -155510.8157 298.6593 65.3714 100.5124 562366.7387 4.1687 4.1506 PRESSURE: 3928000 -92.3288 -208.889 -133.332 -208.889 58.0193 -62.2812 -133.333 -62.2815 -81.1603 GPRESSURE: 3928000 -43.6951 -131.6 -140.598 -121.466 134.38 -41.4079 -89.1365 -87.7457 -106.375 PRESSAVG: 3928000 9.35247 2.27497 -5.64357 2.27497 1.11731 -3.91146 -5.6436 -3.91148 -22.6151 GPRESSAVG: 3928000 9.40422 2.11416 -5.09587 2.09893 1.05109 -3.44443 -6.15655 -3.818 -22.5967 TIMING: 3928000 CPU: 10345.3, 0.00260094/step Wall: 10345.3, 0.00260094/step, 4.38692 hours remaining, 211.453125 MB of memory in use. ENERGY: 3928000 618.2910 1917.0162 1863.8639 100.3929 -212773.0081 18141.4019 0.0000 0.0000 34302.3189 -155829.7233 296.9578 -190132.0422 -155734.9156 299.3845 -38.4899 -5.2298 562772.2359 -4.0484 -4.0471 LDB: ============= START OF LOAD BALANCING ============== 10349.5 LDB: ============== END OF LOAD BALANCING =============== 10349.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10349.5 LDB: ============= START OF LOAD BALANCING ============== 10349.7 LDB: Largest compute 5797 load 0.024443 is 20.3% of average load 0.120268 LDB: Average compute 0.001356 is 1.1% of average load 0.120268 LDB: TIME 10349.7 LOAD: AVG 0.120268 MAX 0.166428 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 10349.7 LOAD: AVG 0.120268 MAX 0.166428 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 10349.7 LOAD: AVG 0.120268 MAX 0.166428 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 10349.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10349.7 PRESSURE: 3929000 59.5392 -24.5663 -61.6072 -24.5673 -244.84 9.27802 -61.6077 9.27924 -25.1754 GPRESSURE: 3929000 106.316 -10.6227 -76.2775 48.9943 -194.184 -33.4904 -123.454 80.4957 -12.5085 PRESSAVG: 3929000 12.3662 5.67969 -9.81686 5.67969 24.6749 -6.58819 -9.81688 -6.58815 -38.2212 GPRESSAVG: 3929000 12.2243 5.95726 -9.724 5.67399 25.2034 -6.71315 -9.52689 -6.74892 -38.3768 TIMING: 3929000 CPU: 10347.9, 0.00260921/step Wall: 10347.9, 0.00260921/step, 4.40014 hours remaining, 213.070312 MB of memory in use. ENERGY: 3929000 629.8246 1913.9045 1835.7570 111.2166 -213300.8785 18284.6068 0.0000 0.0000 34520.6373 -156004.9318 298.8478 -190525.5691 -155909.0873 298.8452 -70.1589 -33.4590 562749.8807 -0.3933 -0.3164 PRESSURE: 3930000 -125.013 95.0165 -33.9103 95.0165 -229.884 -13.3478 -33.9101 -13.3486 -23.9152 GPRESSURE: 3930000 -157.184 79.393 -22.3294 165.975 -208.947 18.9457 -15.2377 -70.3025 88.1748 PRESSAVG: 3930000 -12.7738 12.6625 -26.6387 12.6624 -2.34992 18.9431 -26.6387 18.9432 7.30061 GPRESSAVG: 3930000 -12.7862 12.591 -26.625 12.6898 -2.39835 18.9326 -26.5355 18.8219 7.35685 TIMING: 3930000 CPU: 10350.5, 0.00260098/step Wall: 10350.5, 0.00260098/step, 4.38554 hours remaining, 213.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930000 634.5293 1945.1764 1844.3366 114.4539 -212975.4476 18041.0915 0.0000 0.0000 34572.9544 -155822.9055 299.3007 -190395.8599 -155727.9821 298.7824 -126.2708 -92.6523 563518.9467 -2.6077 -2.6092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3930000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3930000 WRITING COORDINATES TO RESTART FILE AT STEP 3930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3931000 -105.49 -62.431 76.1158 -62.4304 -0.455512 -75.0383 76.1164 -75.038 -272.279 GPRESSURE: 3931000 -112.97 83.5233 94.9872 -98.2865 5.63498 -26.2679 14.2786 -22.778 -164.814 PRESSAVG: 3931000 -17.1093 14.6903 -5.44972 14.6903 14.5047 7.73319 -5.44971 7.73318 -18.6969 GPRESSAVG: 3931000 -16.8673 14.7225 -5.28433 15.1482 14.2138 7.46545 -5.70493 8.31215 -18.9217 TIMING: 3931000 CPU: 10353.2, 0.0026878/step Wall: 10353.2, 0.0026878/step, 4.53118 hours remaining, 213.195312 MB of memory in use. ENERGY: 3931000 658.7856 1929.3207 1837.0812 98.1970 -212906.0009 18140.8017 0.0000 0.0000 34676.5055 -155565.3092 300.1972 -190241.8147 -155458.0618 299.2243 -126.0747 -90.7162 562811.3396 -7.1005 -7.1917 PRESSURE: 3932000 -43.6044 -71.9835 -78.1397 -71.9849 221.754 -14.5519 -78.14 -14.5521 -89.7038 GPRESSURE: 3932000 -12.9508 -143.184 -52.196 -80.5241 222.894 -60.6812 -125.467 26.4533 -13.0556 PRESSAVG: 3932000 20.1391 5.76377 -4.0029 5.76378 -19.0294 -13.161 -4.00288 -13.1609 -8.71747 GPRESSAVG: 3932000 19.7001 5.61007 -4.04772 5.84571 -18.869 -13.1525 -3.77773 -13.0663 -8.47294 TIMING: 3932000 CPU: 10355.8, 0.00258357/step Wall: 10355.8, 0.00258357/step, 4.35476 hours remaining, 213.195312 MB of memory in use. ENERGY: 3932000 635.3427 1876.1358 1835.9886 103.4099 -213160.7406 18208.1891 0.0000 0.0000 34565.4103 -155936.2643 299.2354 -190501.6745 -155840.7560 298.9234 29.4819 65.6293 560114.3279 -2.5359 -2.5473 LDB: ============= START OF LOAD BALANCING ============== 10359.9 LDB: ============== END OF LOAD BALANCING =============== 10359.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10359.9 LDB: ============= START OF LOAD BALANCING ============== 10360.2 LDB: Largest compute 5797 load 0.024642 is 20.5% of average load 0.120270 LDB: Average compute 0.001348 is 1.1% of average load 0.120270 LDB: TIME 10360.2 LOAD: AVG 0.12027 MAX 0.165667 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 10360.2 LOAD: AVG 0.12027 MAX 0.165667 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 10360.2 LOAD: AVG 0.12027 MAX 0.165667 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10360.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10360.2 PRESSURE: 3933000 -36.0685 -143.473 -20.6575 -143.473 -120.951 -92.002 -20.6575 -92.0031 60.3772 GPRESSURE: 3933000 28.7797 -114.899 -11.6264 -157.08 -116.742 -72.9123 9.63156 -109.223 80.9175 PRESSAVG: 3933000 -20.4303 -16.1749 -22.4135 -16.1749 30.2134 -14.4676 -22.4135 -14.4676 2.36388 GPRESSAVG: 3933000 -20.3147 -15.8596 -22.8092 -16.2926 29.7649 -13.7911 -22.6741 -14.8739 2.252 TIMING: 3933000 CPU: 10358.4, 0.00260255/step Wall: 10358.4, 0.00260255/step, 4.38601 hours remaining, 210.246094 MB of memory in use. ENERGY: 3933000 594.9275 1879.6259 1845.4597 97.7386 -213449.8150 18268.3952 0.0000 0.0000 34354.7811 -156408.8870 297.4120 -190763.6681 -156309.6776 298.1401 -32.2142 -2.3482 562400.6581 4.0490 3.9007 PRESSURE: 3934000 -41.9499 -78.189 119.274 -78.1882 242.377 175.285 119.274 175.286 -97.8733 GPRESSURE: 3934000 32.7723 -54.0814 129.025 -121.092 240.708 194.989 153.31 195.754 -68.696 PRESSAVG: 3934000 1.16454 10.0715 16.7591 10.0715 20.3532 -11.4598 16.7591 -11.4598 -25.2109 GPRESSAVG: 3934000 1.51713 9.92686 16.6212 10.0815 20.4173 -11.6526 16.8326 -10.9906 -25.4906 TIMING: 3934000 CPU: 10361, 0.00259475/step Wall: 10361, 0.00259475/step, 4.37215 hours remaining, 210.246094 MB of memory in use. ENERGY: 3934000 611.0548 1852.4067 1847.3439 101.5801 -213310.0741 18147.4037 0.0000 0.0000 34613.3441 -156136.9409 299.6504 -190750.2850 -156037.7289 297.7172 34.1845 68.2615 561934.6852 -1.2311 -1.1854 PRESSURE: 3935000 -147.092 40.4713 101.007 40.4725 109.537 -58.2417 101.008 -58.2421 -29.7837 GPRESSURE: 3935000 -25.3956 85.3997 53.7988 78.6251 96.2577 -101.119 192.712 -81.1273 -23.6536 PRESSAVG: 3935000 -27.5996 1.08413 24.8557 1.0841 48.5935 0.176591 24.8557 0.176593 -17.2026 GPRESSAVG: 3935000 -27.6256 0.935905 24.7364 1.03491 48.6294 0.32142 25.0628 -0.0144163 -17.0728 TIMING: 3935000 CPU: 10363.6, 0.00259714/step Wall: 10363.6, 0.00259714/step, 4.37547 hours remaining, 210.246094 MB of memory in use. ENERGY: 3935000 623.2287 1862.3071 1854.7094 103.3987 -212856.6252 18046.6924 0.0000 0.0000 34441.4167 -155924.8721 298.1620 -190366.2888 -155833.0164 298.6299 -22.4462 15.7362 562571.7969 1.2637 1.3103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3935000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3935000 WRITING COORDINATES TO RESTART FILE AT STEP 3935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3936000 -57.9142 -70.1622 112.209 -70.1608 24.5673 -11.704 112.21 -11.7022 184.098 GPRESSURE: 3936000 -0.869659 -93.9783 113.872 -81.6867 61.9201 -48.1341 80.6521 -21.984 188.441 PRESSAVG: 3936000 -15.4972 -6.4732 16.1712 -6.4732 28.4885 12.1827 16.1712 12.1828 -26.091 GPRESSAVG: 3936000 -15.8272 -6.55083 16.6425 -6.66966 28.4948 11.6797 16.2091 12.3969 -25.8565 TIMING: 3936000 CPU: 10366.2, 0.00260592/step Wall: 10366.2, 0.00260592/step, 4.38952 hours remaining, 210.246094 MB of memory in use. ENERGY: 3936000 628.7422 1844.1704 1829.9533 115.6961 -213248.7236 18169.6447 0.0000 0.0000 34570.0040 -156090.5130 299.2752 -190660.5170 -155995.9602 298.8089 50.2503 83.1637 561717.9645 -4.3666 -4.3963 LDB: ============= START OF LOAD BALANCING ============== 10370.3 LDB: ============== END OF LOAD BALANCING =============== 10370.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10370.3 LDB: ============= START OF LOAD BALANCING ============== 10370.6 LDB: Largest compute 5797 load 0.025288 is 21.0% of average load 0.120287 LDB: Average compute 0.001347 is 1.1% of average load 0.120287 LDB: TIME 10370.6 LOAD: AVG 0.120287 MAX 0.167536 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.07 MB LDB: TIME 10370.6 LOAD: AVG 0.120287 MAX 0.167536 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.07 MB LDB: TIME 10370.6 LOAD: AVG 0.120287 MAX 0.167536 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.07 MB LDB: ============== END OF LOAD BALANCING =============== 10370.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10370.6 PRESSURE: 3937000 34.2603 100.271 -115.792 100.269 74.3201 110.13 -115.792 110.131 150.346 GPRESSURE: 3937000 28.5231 96.9304 -102.299 22.3139 76.0108 43.3921 -35.7224 220.23 255.77 PRESSAVG: 3937000 -22.4051 -25.16 -7.50257 -25.16 35.1927 -11.1096 -7.50252 -11.1095 -10.9764 GPRESSAVG: 3937000 -22.6243 -25.1128 -7.86827 -25.206 35.2617 -11.0768 -7.33916 -11.4519 -11.0355 TIMING: 3937000 CPU: 10368.8, 0.0026067/step Wall: 10368.8, 0.0026067/step, 4.39012 hours remaining, 212.042969 MB of memory in use. ENERGY: 3937000 594.1059 1883.4235 1856.1570 110.7884 -212977.3139 18327.0003 0.0000 0.0000 34356.0620 -155849.7768 297.4231 -190205.8388 -155763.9862 298.4910 86.3088 120.1012 562005.8393 0.6037 0.5339 PRESSURE: 3938000 155.553 93.374 9.10953 93.3736 72.9664 -23.2645 9.10953 -23.2642 -216.736 GPRESSURE: 3938000 123.996 162.774 -88.5188 53.5099 172.734 36.8621 0.693458 -13.1035 -170.709 PRESSAVG: 3938000 -3.49211 10.9263 -14.5491 10.9263 23.7198 -0.999396 -14.549 -0.999421 -3.3862 GPRESSAVG: 3938000 -3.41387 10.9476 -14.44 10.8182 23.74 -0.711761 -15.2803 -1.03802 -3.4252 TIMING: 3938000 CPU: 10371.4, 0.00258994/step Wall: 10371.4, 0.00258994/step, 4.36117 hours remaining, 212.300781 MB of memory in use. ENERGY: 3938000 667.3792 1909.7467 1854.3148 110.1901 -213359.8406 18356.5672 0.0000 0.0000 34562.0209 -155899.6219 299.2061 -190461.6428 -155804.0985 298.1756 3.9279 42.0072 562473.6808 5.6138 5.6336 PRESSURE: 3939000 109.101 32.7646 -116.093 32.7638 80.8386 -23.2465 -116.094 -23.2464 28.5843 GPRESSURE: 3939000 109.52 -46.4977 -104.164 47.4569 116.725 36.9361 -150.537 -15.2479 77.3046 PRESSAVG: 3939000 8.10313 18.3717 2.93046 18.3717 -14.046 38.9924 2.93044 38.9924 8.92033 GPRESSAVG: 3939000 7.9412 18.5345 2.76213 18.4165 -13.9681 38.9158 3.10704 39.2106 9.14797 TIMING: 3939000 CPU: 10374, 0.00259126/step Wall: 10374, 0.00259126/step, 4.36267 hours remaining, 212.300781 MB of memory in use. ENERGY: 3939000 628.4174 1889.1618 1842.0956 111.7929 -213111.1929 18092.7452 0.0000 0.0000 34623.4451 -155923.5349 299.7378 -190546.9800 -155837.6903 298.2162 72.8413 101.1834 559980.7491 0.9925 1.0404 PRESSURE: 3940000 -153.478 -9.25069 -27.0893 -9.25076 35.9269 55.234 -27.0902 55.2336 105.673 GPRESSURE: 3940000 -154.655 18.2832 47.5382 -76.4957 58.1482 -0.994332 -39.1178 84.6944 185.474 PRESSAVG: 3940000 0.58032 11.8152 -2.92306 11.8152 22.3629 -19.2025 -2.92305 -19.2024 -16.896 GPRESSAVG: 3940000 0.586067 11.8977 -2.26738 11.8995 22.2738 -19.1595 -2.89118 -19.5754 -16.9755 TIMING: 3940000 CPU: 10376.6, 0.00258912/step Wall: 10376.6, 0.00258912/step, 4.35835 hours remaining, 212.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940000 636.7252 1852.1156 1863.4721 111.2974 -213172.3746 18282.8572 0.0000 0.0000 34680.4368 -155745.4701 300.2312 -190425.9069 -155644.2712 299.1650 -3.9592 29.6559 562238.5060 2.0157 1.9615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3940000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3940000 WRITING COORDINATES TO RESTART FILE AT STEP 3940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10380.8 LDB: ============== END OF LOAD BALANCING =============== 10380.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10380.8 LDB: ============= START OF LOAD BALANCING ============== 10381 LDB: Largest compute 5797 load 0.024648 is 20.5% of average load 0.120310 LDB: Average compute 0.001346 is 1.1% of average load 0.120310 LDB: TIME 10381.1 LOAD: AVG 0.12031 MAX 0.168383 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.891 MB LDB: TIME 10381.1 LOAD: AVG 0.12031 MAX 0.168383 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: TIME 10381.1 LOAD: AVG 0.12031 MAX 0.168383 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10381.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10381.1 PRESSURE: 3941000 49.2332 -70.0761 -25.5791 -70.076 82.6166 -7.52229 -25.5785 -7.52117 -60.8961 GPRESSURE: 3941000 80.2699 -46.1942 -38.1127 -90.9126 145.901 78.3897 -7.21555 -68.7144 -46.4656 PRESSAVG: 3941000 1.81443 -9.56938 -13.6117 -9.56932 9.27469 -6.23959 -13.6116 -6.23957 0.781384 GPRESSAVG: 3941000 2.09849 -9.55664 -14.0292 -9.76415 9.00442 -6.12696 -13.6145 -6.14833 1.02089 TIMING: 3941000 CPU: 10379.3, 0.00266984/step Wall: 10379.3, 0.00266984/step, 4.49349 hours remaining, 211.945312 MB of memory in use. ENERGY: 3941000 634.1714 1825.4108 1813.6682 110.9161 -213027.2268 18197.1283 0.0000 0.0000 34683.5110 -155762.4210 300.2578 -190445.9320 -155664.5109 298.8680 23.6513 59.9017 561550.8455 3.9568 4.0413 PRESSURE: 3942000 -40.4369 -25.7454 -22.8023 -25.7482 -115.298 67.1892 -22.8035 67.191 59.249 GPRESSURE: 3942000 6.62627 -62.8881 -140.75 -5.05487 -77.841 61.2191 98.296 176.049 82.867 PRESSAVG: 3942000 -7.52546 6.43412 -11.5226 6.43414 40.8871 31.56 -11.5225 31.56 -24.7714 GPRESSAVG: 3942000 -7.74332 5.78438 -11.2591 7.04166 41.1602 31.5632 -11.1091 31.4498 -24.823 TIMING: 3942000 CPU: 10381.8, 0.00258494/step Wall: 10381.8, 0.00258494/step, 4.34988 hours remaining, 212.148438 MB of memory in use. ENERGY: 3942000 605.1075 1898.1743 1820.1867 113.9757 -213202.4288 18210.8618 0.0000 0.0000 34673.0232 -155881.0996 300.1670 -190554.1229 -155784.8812 298.7294 -32.1620 3.8841 562568.3656 2.8634 2.8646 PRESSURE: 3943000 22.7842 23.9462 32.4386 23.9463 38.0162 -27.2222 32.4379 -27.2221 -4.82907 GPRESSURE: 3943000 22.7847 65.0559 37.1314 -27.4608 89.0078 25.9994 100.735 -62.7564 61.8364 PRESSAVG: 3943000 -15.8811 10.7853 -7.46257 10.7853 6.15429 2.45308 -7.46256 2.45304 23.3223 GPRESSAVG: 3943000 -15.4353 11.17 -7.6971 10.6012 5.90913 2.20719 -7.83078 2.54766 23.3492 TIMING: 3943000 CPU: 10384.4, 0.00259339/step Wall: 10384.4, 0.00259339/step, 4.36338 hours remaining, 212.148438 MB of memory in use. ENERGY: 3943000 637.0394 1873.0770 1841.5997 104.1968 -212691.7226 18249.5285 0.0000 0.0000 34502.3775 -155483.9037 298.6897 -189986.2813 -155390.3454 299.4821 18.6571 57.8763 562919.3707 4.5318 4.6077 PRESSURE: 3944000 23.3996 76.3442 -39.741 76.3447 121.711 -72.0869 -39.7406 -72.0874 -5.75215 GPRESSURE: 3944000 17.7927 67.5397 -90.7083 95.3637 191.781 -97.3352 -87.9832 -75.4402 26.6034 PRESSAVG: 3944000 28.8194 16.4026 -0.601557 16.4027 -44.246 -22.9122 -0.60158 -22.9122 31.1707 GPRESSAVG: 3944000 28.5825 16.196 -0.52955 15.8284 -44.2361 -22.7128 -0.793662 -22.8244 31.2655 TIMING: 3944000 CPU: 10387, 0.00258748/step Wall: 10387, 0.00258748/step, 4.35272 hours remaining, 212.148438 MB of memory in use. ENERGY: 3944000 613.1933 1879.5417 1837.8753 111.5120 -213074.3476 18225.4491 0.0000 0.0000 34696.0503 -155710.7261 300.3664 -190406.7764 -155620.8006 299.9618 46.4529 78.7258 561729.3191 5.2480 5.2039 LDB: ============= START OF LOAD BALANCING ============== 10391.2 LDB: ============== END OF LOAD BALANCING =============== 10391.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10391.2 LDB: ============= START OF LOAD BALANCING ============== 10391.4 LDB: Largest compute 5797 load 0.024678 is 20.5% of average load 0.120334 LDB: Average compute 0.001350 is 1.1% of average load 0.120334 LDB: TIME 10391.4 LOAD: AVG 0.120334 MAX 0.166325 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.008 MB LDB: TIME 10391.4 LOAD: AVG 0.120334 MAX 0.166325 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.082 MB LDB: TIME 10391.4 LOAD: AVG 0.120334 MAX 0.166325 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.082 MB LDB: ============== END OF LOAD BALANCING =============== 10391.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10391.4 PRESSURE: 3945000 -420.095 -65.1362 -97.2888 -65.1355 -283.101 47.1267 -97.2888 47.1281 4.55806 GPRESSURE: 3945000 -389.629 -74.0039 -37.7396 -20.0713 -256.477 1.48974 -146.551 124.792 56.0417 PRESSAVG: 3945000 -1.46723 -13.8195 -2.17416 -13.8196 4.05416 -17.1022 -2.17412 -17.1022 2.68511 GPRESSAVG: 3945000 -1.52424 -14.1987 -1.61283 -13.3702 3.98324 -16.8982 -1.92657 -17.1698 2.7501 TIMING: 3945000 CPU: 10389.6, 0.00260523/step Wall: 10389.6, 0.00260523/step, 4.38186 hours remaining, 212.664062 MB of memory in use. ENERGY: 3945000 650.5779 1920.5426 1869.8658 118.2245 -212702.3538 17841.9699 0.0000 0.0000 34553.4859 -155747.6872 299.1322 -190301.1731 -155649.2871 298.8379 -232.8793 -196.6881 562916.6884 1.7573 1.7364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3945000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3945000 WRITING COORDINATES TO RESTART FILE AT STEP 3945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3946000 98.4811 1.69553 255.196 1.69526 102.624 -35.6723 255.195 -35.6715 331.621 GPRESSURE: 3946000 100.914 16.6771 252.755 26.8559 145.882 -149.654 236.437 8.05299 399.102 PRESSAVG: 3946000 -29.0585 -7.44914 7.19548 -7.44911 30.4907 -8.24752 7.19549 -8.24749 -10.044 GPRESSAVG: 3946000 -29.1766 -7.20899 7.26452 -7.58761 30.4442 -8.59224 7.07382 -8.1453 -10.0058 TIMING: 3946000 CPU: 10392.3, 0.00264858/step Wall: 10392.3, 0.00264858/step, 4.45403 hours remaining, 212.734375 MB of memory in use. ENERGY: 3946000 637.6046 1869.6971 1804.9566 103.0570 -212991.4831 18489.1167 0.0000 0.0000 34572.2175 -155514.8337 299.2943 -190087.0511 -155423.4792 299.8748 177.5753 215.2995 561094.8569 -2.8706 -2.9127 PRESSURE: 3947000 -130.235 145.56 -72.7429 145.56 -99.882 24.0988 -72.7426 24.0983 -128.692 GPRESSURE: 3947000 -77.8328 203.539 -14.5479 64.0181 -115.034 6.1836 -238.627 43.9937 -71.4589 PRESSAVG: 3947000 21.7148 16.9374 7.20996 16.9374 0.114776 36.6048 7.20996 36.6047 -11.3425 GPRESSAVG: 3947000 21.8836 16.6812 6.80369 17.1529 0.211098 36.6293 7.32285 37.1207 -11.6075 TIMING: 3947000 CPU: 10394.9, 0.0025925/step Wall: 10394.9, 0.0025925/step, 4.359 hours remaining, 212.734375 MB of memory in use. ENERGY: 3947000 610.3072 1910.8572 1845.0111 108.1838 -212900.1907 17963.1458 0.0000 0.0000 34747.6529 -155715.0328 300.8131 -190462.6857 -155617.8599 299.7387 -119.6028 -88.1084 562838.8694 3.4957 3.4958 PRESSURE: 3948000 -81.4892 -62.3749 148.129 -62.3758 91.1921 27.2943 148.129 27.2946 23.3217 GPRESSURE: 3948000 -73.2682 -98.5818 128.514 -25.3598 119.19 97.4558 135.897 -28.1322 84.6853 PRESSAVG: 3948000 6.49401 -5.46136 -10.0912 -5.46144 -30.2422 0.981627 -10.0912 0.981562 14.2223 GPRESSAVG: 3948000 6.35482 -5.09096 -10.3509 -5.47789 -30.3717 1.16013 -9.73295 0.443794 14.3335 TIMING: 3948000 CPU: 10397.4, 0.00258633/step Wall: 10397.4, 0.00258633/step, 4.34791 hours remaining, 212.734375 MB of memory in use. ENERGY: 3948000 620.6360 1926.4263 1844.6809 108.7895 -212911.6745 18229.3058 0.0000 0.0000 34887.0094 -155294.8266 302.0195 -190181.8360 -155201.4498 299.5732 11.0082 43.5355 561949.7794 -3.1753 -3.2278 LDB: ============= START OF LOAD BALANCING ============== 10401.6 LDB: ============== END OF LOAD BALANCING =============== 10401.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10401.6 LDB: ============= START OF LOAD BALANCING ============== 10401.9 LDB: Largest compute 5797 load 0.024082 is 20.0% of average load 0.120240 LDB: Average compute 0.001349 is 1.1% of average load 0.120240 LDB: TIME 10401.9 LOAD: AVG 0.12024 MAX 0.166179 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.922 MB LDB: TIME 10401.9 LOAD: AVG 0.12024 MAX 0.166179 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: TIME 10401.9 LOAD: AVG 0.12024 MAX 0.166179 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10401.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10401.9 PRESSURE: 3949000 2.04812 -65.0198 47.3967 -65.02 -79.4862 228.279 47.3969 228.279 -196.875 GPRESSURE: 3949000 55.5453 36.7756 -18.0495 -95.0527 -78.9338 229.826 87.1776 234.186 -137.431 PRESSAVG: 3949000 15.6046 -27.8201 -8.66594 -27.8201 -38.0358 22.951 -8.66593 22.951 23.353 GPRESSAVG: 3949000 15.7486 -27.687 -7.8924 -27.9092 -38.2617 23.035 -9.06178 23.5458 23.4271 TIMING: 3949000 CPU: 10400.1, 0.00260374/step Wall: 10400.1, 0.00260374/step, 4.37645 hours remaining, 211.707031 MB of memory in use. ENERGY: 3949000 674.4724 1899.2896 1838.0135 102.0214 -212543.0953 18049.7174 0.0000 0.0000 34474.8869 -155504.6941 298.4517 -189979.5811 -155406.3805 300.3786 -91.4375 -53.6064 562840.6822 0.3073 0.3047 PRESSURE: 3950000 160.878 231.413 180.172 231.412 56.1985 -72.8975 180.17 -72.8965 -45.8183 GPRESSURE: 3950000 147.617 236.013 89.1876 208.189 103.957 -35.7962 205.636 -110.968 13.9226 PRESSAVG: 3950000 6.4509 15.2369 17.5847 15.2369 -4.55079 3.30521 17.5847 3.30523 2.74849 GPRESSAVG: 3950000 6.8067 15.1907 16.9012 15.0301 -4.57758 3.37174 17.5406 2.90737 2.50435 TIMING: 3950000 CPU: 10402.6, 0.00259221/step Wall: 10402.6, 0.00259221/step, 4.35635 hours remaining, 211.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3950000 655.6010 1933.1403 1862.7373 98.3857 -213057.8347 18369.9791 0.0000 0.0000 34718.8079 -155419.1834 300.5634 -190137.9913 -155332.8514 300.1180 57.0861 88.4987 562382.0890 1.5495 1.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3950000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3950000 WRITING COORDINATES TO RESTART FILE AT STEP 3950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3951000 -10.9396 -24.619 152.225 -24.6185 -43.9986 92.5484 152.225 92.5481 -15.0838 GPRESSURE: 3951000 -15.4564 -63.9842 298.553 15.2205 4.70525 28.0035 29.0242 130.827 35.9443 PRESSAVG: 3951000 28.7678 -6.1039 2.34235 -6.10391 1.74648 -6.73315 2.34234 -6.73311 -7.00979 GPRESSAVG: 3951000 28.6076 -6.17741 2.74721 -6.16966 1.73372 -6.60696 2.41423 -6.44398 -7.02929 TIMING: 3951000 CPU: 10405.3, 0.00261444/step Wall: 10405.3, 0.00261444/step, 4.39298 hours remaining, 211.707031 MB of memory in use. ENERGY: 3951000 645.3730 1905.1498 1836.1248 123.6371 -212677.1436 17999.3927 0.0000 0.0000 34733.9671 -155433.4991 300.6946 -190167.4662 -155338.9364 300.4364 -23.3407 8.3977 562659.6339 7.8348 7.7707 PRESSURE: 3952000 -57.9991 -27.1983 53.4799 -27.1988 -236.458 24.5137 53.4801 24.5145 115.61 GPRESSURE: 3952000 -29.3742 20.8209 59.8459 -27.5744 -161.782 12.127 13.3724 33.4881 112.377 PRESSAVG: 3952000 15.5329 0.159568 -0.78441 0.159622 2.85644 15.6049 -0.784387 15.6049 -12.1545 GPRESSAVG: 3952000 15.3777 0.325854 -1.34855 -0.0543072 2.90805 15.4792 -0.75267 15.2623 -12.0161 TIMING: 3952000 CPU: 10407.8, 0.00258847/step Wall: 10407.8, 0.00258847/step, 4.34864 hours remaining, 211.707031 MB of memory in use. ENERGY: 3952000 656.3185 1885.0602 1847.7751 106.5137 -212725.5140 18031.3285 0.0000 0.0000 34796.7635 -155401.7546 301.2383 -190198.5181 -155316.4400 299.8029 -59.6156 -26.2597 561441.9415 2.0783 2.0899 LDB: ============= START OF LOAD BALANCING ============== 10412 LDB: ============== END OF LOAD BALANCING =============== 10412 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10412 LDB: ============= START OF LOAD BALANCING ============== 10412.2 LDB: Largest compute 5797 load 0.024813 is 20.6% of average load 0.120265 LDB: Average compute 0.001353 is 1.1% of average load 0.120265 LDB: TIME 10412.3 LOAD: AVG 0.120265 MAX 0.167048 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 10412.3 LOAD: AVG 0.120265 MAX 0.167048 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 10412.3 LOAD: AVG 0.120265 MAX 0.167048 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: ============== END OF LOAD BALANCING =============== 10412.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10412.3 PRESSURE: 3953000 -63.568 -151.129 -23.1198 -151.13 -10.6048 71.1063 -23.1208 71.1059 32.9709 GPRESSURE: 3953000 -25.5103 -183.004 -87.5814 -188.76 18.0476 73.3298 45.205 23.6546 58.6977 PRESSAVG: 3953000 -4.10932 16.512 -6.04828 16.512 3.64315 2.62031 -6.04829 2.62032 5.05191 GPRESSAVG: 3953000 -4.19942 16.0736 -5.94957 16.7973 3.6125 2.53827 -6.17298 2.85275 5.21457 TIMING: 3953000 CPU: 10410.4, 0.0025973/step Wall: 10410.4, 0.0025973/step, 4.36274 hours remaining, 211.582031 MB of memory in use. ENERGY: 3953000 643.5923 1853.7007 1842.6975 100.9934 -212692.4464 18017.7159 0.0000 0.0000 34676.8023 -155556.9442 300.1997 -190233.7465 -155455.4638 299.9383 -13.7339 17.0783 562003.9757 1.5286 1.5426 PRESSURE: 3954000 212.361 53.8713 -30.5369 53.8709 -74.0674 150.721 -30.5374 150.721 -54.9786 GPRESSURE: 3954000 270.461 159.557 -2.84646 -107.182 -17.1115 141.855 -32.5032 154.197 -76.722 PRESSAVG: 3954000 0.906167 -4.66106 9.20268 -4.66105 -21.508 8.74381 9.2027 8.74379 13.9644 GPRESSAVG: 3954000 1.03113 -4.57674 9.60863 -4.918 -21.7251 9.02331 9.02179 8.93834 14.0054 TIMING: 3954000 CPU: 10413, 0.00258738/step Wall: 10413, 0.00258738/step, 4.34536 hours remaining, 212.042969 MB of memory in use. ENERGY: 3954000 629.5959 1930.6155 1862.7315 97.9508 -212728.2164 18219.5347 0.0000 0.0000 34519.7671 -155468.0209 298.8403 -189987.7880 -155367.5548 299.6231 27.7717 58.8758 564201.6704 -2.2125 -2.2295 PRESSURE: 3955000 -101.987 -130.663 79.7705 -130.664 190.061 138.166 79.77 138.166 -293.585 GPRESSURE: 3955000 -41.2774 -120.696 131.659 -122.911 159.413 152.283 30.8115 166.108 -229.145 PRESSAVG: 3955000 8.86652 6.98078 22.3411 6.98079 -16.9838 24.211 22.3411 24.2109 19.3942 GPRESSAVG: 3955000 9.0893 6.9849 21.7962 7.3003 -17.1833 24.5965 22.8731 23.6991 19.251 TIMING: 3955000 CPU: 10415.6, 0.00258821/step Wall: 10415.6, 0.00258821/step, 4.34603 hours remaining, 212.042969 MB of memory in use. ENERGY: 3955000 627.3485 1872.3041 1841.5074 122.1785 -213209.0048 18373.1434 0.0000 0.0000 34752.3471 -155620.1758 300.8537 -190372.5229 -155520.0765 299.4835 -68.5036 -37.0032 564836.9557 3.7590 3.7190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3955000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3955000 WRITING COORDINATES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3956000 -322.138 58.9491 -72.368 58.9489 -97.8642 210.095 -72.3676 210.095 -161.759 GPRESSURE: 3956000 -307.669 8.8479 -7.01407 92.6465 -25.2825 202.85 -104.851 254.716 -148.393 PRESSAVG: 3956000 -17.4112 -21.6667 -4.23256 -21.6667 26.834 40.4153 -4.23253 40.4153 -18.565 GPRESSAVG: 3956000 -17.811 -21.7495 -4.29266 -21.5934 27.3048 40.0875 -4.40462 40.8253 -18.5868 TIMING: 3956000 CPU: 10418.6, 0.00293091/step Wall: 10418.6, 0.00293091/step, 4.92067 hours remaining, 212.167969 MB of memory in use. ENERGY: 3956000 642.0567 1855.8340 1842.3869 115.5217 -212977.2295 18052.1354 0.0000 0.0000 34591.9239 -155877.3710 299.4649 -190469.2949 -155779.4165 298.9245 -193.9204 -160.4481 562941.6016 -3.0474 -3.0310 LDB: ============= START OF LOAD BALANCING ============== 10422.7 LDB: ============== END OF LOAD BALANCING =============== 10422.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10422.7 LDB: ============= START OF LOAD BALANCING ============== 10423 LDB: Largest compute 5797 load 0.026457 is 22.0% of average load 0.120286 LDB: Average compute 0.001348 is 1.1% of average load 0.120286 LDB: TIME 10423 LOAD: AVG 0.120286 MAX 0.166262 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 10423 LOAD: AVG 0.120286 MAX 0.166262 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 10423 LOAD: AVG 0.120286 MAX 0.166262 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: ============== END OF LOAD BALANCING =============== 10423 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10423 PRESSURE: 3957000 -107.787 -14.2786 -17.8711 -14.2803 68.9012 122.57 -17.8711 122.571 118.89 GPRESSURE: 3957000 -59.8928 64.3367 -30.0405 58.1362 27.5581 8.13705 7.51469 161.548 215.536 PRESSAVG: 3957000 -7.41449 20.5771 37.5859 20.5771 5.33908 9.49409 37.5859 9.4941 19.0062 GPRESSAVG: 3957000 -7.14086 21.0132 37.833 20.3786 5.07957 9.47204 37.4737 9.13365 18.8967 TIMING: 3957000 CPU: 10421.2, 0.00260293/step Wall: 10421.2, 0.00260293/step, 4.3693 hours remaining, 210.246094 MB of memory in use. ENERGY: 3957000 657.2953 1924.5849 1826.0222 99.6533 -213227.3497 18209.0403 0.0000 0.0000 34477.5585 -156033.1953 298.4749 -190510.7538 -155941.2408 298.6129 26.6682 61.0671 561482.7802 5.6436 5.6118 PRESSURE: 3958000 -151.329 -77.6382 79.4665 -77.6378 -55.9511 43.6507 79.4668 43.6508 -313.768 GPRESSURE: 3958000 -55.4081 -59.4407 117.828 -109.893 -75.1558 60.7296 62.0157 55.1015 -290.501 PRESSAVG: 3958000 -2.41158 11.6317 3.1292 11.6317 7.93319 -22.1616 3.12919 -22.1615 11.4166 GPRESSAVG: 3958000 -2.04703 11.0599 3.21824 11.9187 7.82911 -22.1795 3.41996 -22.2392 11.3956 TIMING: 3958000 CPU: 10423.7, 0.00258546/step Wall: 10423.7, 0.00258546/step, 4.33926 hours remaining, 210.246094 MB of memory in use. ENERGY: 3958000 642.7763 1836.6436 1832.0388 98.6621 -212996.8537 18003.5152 0.0000 0.0000 34511.1192 -156072.0984 298.7654 -190583.2176 -155982.7847 298.2056 -173.6827 -140.3550 564289.8647 5.6461 5.7259 PRESSURE: 3959000 -61.8582 17.5169 -267.676 17.5162 -5.43638 60.0072 -267.676 60.0087 -126.515 GPRESSURE: 3959000 -73.3991 -45.2594 -235.077 58.5281 30.623 54.9763 -213.368 34.4723 -52.0858 PRESSAVG: 3959000 -21.9107 13.5481 -15.7648 13.5481 -6.08685 -19.0004 -15.7647 -19.0003 33.9841 GPRESSAVG: 3959000 -22.028 13.5781 -15.8732 13.5807 -6.18712 -19.5833 -16.2121 -18.6419 33.9374 TIMING: 3959000 CPU: 10426.3, 0.00259552/step Wall: 10426.3, 0.00259552/step, 4.35543 hours remaining, 210.246094 MB of memory in use. ENERGY: 3959000 667.4744 1841.2554 1847.6932 123.8979 -213561.2512 18413.0798 0.0000 0.0000 34564.7851 -156103.0654 299.2300 -190667.8505 -156010.5260 298.1825 -64.6031 -31.6207 561198.3880 1.9955 1.9074 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3960000 WRITING COORDINATES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3960000 159.585 27.8465 -38.4302 27.8455 98.4622 -83.8171 -38.4302 -83.8174 52.4128 GPRESSURE: 3960000 184.114 84.7067 -25.5676 -15.2398 91.6511 -40.9984 -16.6148 -58.5321 135.508 PRESSAVG: 3960000 33.4712 -25.02 -9.11805 -25.0199 -10.1696 11.8045 -9.11802 11.8045 -12.2709 GPRESSAVG: 3960000 33.2536 -25.0178 -9.48118 -25.2646 -10.1636 12.1431 -8.91843 11.7056 -12.2662 TIMING: 3960000 CPU: 10429.1, 0.00278688/step Wall: 10429.1, 0.00278688/step, 4.67577 hours remaining, 210.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960000 648.3885 1815.5490 1853.5213 91.7880 -213377.1405 18464.3998 0.0000 0.0000 34697.8683 -155805.6256 300.3821 -190503.4939 -155703.8748 298.0910 103.4867 137.0911 562434.4498 3.6769 3.6080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3960000 LDB: ============= START OF LOAD BALANCING ============== 10433.3 LDB: ============== END OF LOAD BALANCING =============== 10433.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10433.3 LDB: ============= START OF LOAD BALANCING ============== 10433.5 LDB: Largest compute 5797 load 0.026212 is 21.8% of average load 0.120308 LDB: Average compute 0.001350 is 1.1% of average load 0.120308 LDB: TIME 10433.5 LOAD: AVG 0.120308 MAX 0.165693 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 10433.5 LOAD: AVG 0.120308 MAX 0.165693 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 10433.5 LOAD: AVG 0.120308 MAX 0.165693 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10433.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10433.5 PRESSURE: 3961000 -34.847 -67.4932 0.800713 -67.4936 234.471 -16.9919 0.79974 -16.9923 -49.0524 GPRESSURE: 3961000 9.73312 -61.0017 -17.1384 -54.2129 214.052 -26.4077 -52.2395 -47.9696 16.4622 PRESSAVG: 3961000 -22.9938 6.00242 -8.29681 6.0024 -7.58451 13.153 -8.29681 13.153 22.7774 GPRESSAVG: 3961000 -23.3368 6.18404 -8.2833 6.43151 -7.34003 13.1762 -8.16156 12.8828 22.8811 TIMING: 3961000 CPU: 10431.7, 0.00260638/step Wall: 10431.7, 0.00260638/step, 4.3722 hours remaining, 210.246094 MB of memory in use. ENERGY: 3961000 678.7863 1862.4876 1865.1616 99.3771 -213163.0535 18212.4329 0.0000 0.0000 34597.1285 -155847.6796 299.5100 -190444.8081 -155752.6957 298.8389 50.1907 80.0826 561064.6080 -2.6003 -2.5986 PRESSURE: 3962000 -34.1748 -61.7694 39.4719 -61.7696 -49.9274 29.0566 39.4716 29.0551 -338.456 GPRESSURE: 3962000 -14.3723 -114.618 102.268 -22.4404 -53.5475 49.1861 50.9753 51.7032 -256.186 PRESSAVG: 3962000 13.4781 -12.0027 -2.98538 -12.0027 -22.6313 -13.8304 -2.98534 -13.8304 11.7955 GPRESSAVG: 3962000 13.7701 -11.994 -3.19399 -12.3959 -22.727 -14.3982 -2.42918 -13.6384 11.5775 TIMING: 3962000 CPU: 10434.3, 0.00259725/step Wall: 10434.3, 0.00259725/step, 4.35617 hours remaining, 210.246094 MB of memory in use. ENERGY: 3962000 628.5148 1901.8137 1848.4007 102.6641 -212613.6360 17899.4823 0.0000 0.0000 34575.5135 -155657.2469 299.3229 -190232.7604 -155563.0270 299.0907 -140.8527 -108.0353 562147.2989 0.8808 0.8735 PRESSURE: 3963000 116.05 -46.484 40.1361 -46.4839 -95.1772 -163.551 40.1374 -163.55 -207.829 GPRESSURE: 3963000 150.099 -87.9885 -35.3983 -5.49518 -61.4564 -344.791 123.99 -60.7107 -171.411 PRESSAVG: 3963000 14.8523 -17.4646 16.1538 -17.4645 6.54896 0.888114 16.1538 0.888053 -4.97405 GPRESSAVG: 3963000 14.6257 -17.4834 16.5259 -17.4392 6.62233 0.961619 15.5676 0.736845 -4.96129 TIMING: 3963000 CPU: 10436.9, 0.00259403/step Wall: 10436.9, 0.00259403/step, 4.35004 hours remaining, 210.246094 MB of memory in use. ENERGY: 3963000 643.3296 1928.0144 1804.4795 94.0166 -213293.3237 18269.1070 0.0000 0.0000 34493.1957 -156061.1809 298.6102 -190554.3766 -155957.3512 299.0435 -62.3189 -27.5893 563025.4303 5.4757 5.4289 PRESSURE: 3964000 -322.353 98.3357 6.25385 98.3346 -89.8598 10.311 6.25482 10.3116 179.699 GPRESSURE: 3964000 -261.415 77.9443 16.5104 149.083 -53.9985 57.1493 66.5508 -43.957 191.093 PRESSAVG: 3964000 -6.93428 24.9321 -27.1697 24.9322 -10.4057 -0.182551 -27.1697 -0.182579 5.92251 GPRESSAVG: 3964000 -6.72854 24.5389 -27.1602 25.0158 -10.485 0.257506 -26.8793 -0.675072 5.79449 TIMING: 3964000 CPU: 10439.5, 0.00259496/step Wall: 10439.5, 0.00259496/step, 4.35089 hours remaining, 210.246094 MB of memory in use. ENERGY: 3964000 669.7462 1876.8696 1844.4632 110.9867 -213125.9216 18142.8649 0.0000 0.0000 34445.8866 -156035.1044 298.2007 -190480.9910 -155935.5009 298.8997 -77.5046 -41.4403 561599.3623 -3.8058 -3.8063 LDB: ============= START OF LOAD BALANCING ============== 10443.7 LDB: ============== END OF LOAD BALANCING =============== 10443.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10443.7 LDB: ============= START OF LOAD BALANCING ============== 10443.9 LDB: Largest compute 5798 load 0.023953 is 19.9% of average load 0.120333 LDB: Average compute 0.001346 is 1.1% of average load 0.120333 LDB: TIME 10443.9 LOAD: AVG 0.120333 MAX 0.165601 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 10443.9 LOAD: AVG 0.120333 MAX 0.165601 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.621 MB LDB: TIME 10443.9 LOAD: AVG 0.120333 MAX 0.165601 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10443.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10443.9 PRESSURE: 3965000 -161.374 86.4549 -89.1538 86.4539 27.3032 -62.4689 -89.1526 -62.4665 -146.49 GPRESSURE: 3965000 -158.46 110.443 1.89463 68.7997 108.979 -43.5223 -251.142 20.7677 -139.558 PRESSAVG: 3965000 22.4235 -10.7304 30.7477 -10.7304 5.48042 13.1945 30.7476 13.1945 -9.12134 GPRESSAVG: 3965000 22.4491 -10.5871 30.4756 -10.7854 5.47373 13.1854 30.3038 13.2908 -9.15919 TIMING: 3965000 CPU: 10442.1, 0.00261084/step Wall: 10442.1, 0.00261084/step, 4.37679 hours remaining, 212.613281 MB of memory in use. ENERGY: 3965000 597.7604 1944.9585 1844.7762 114.5465 -212637.4178 17807.5403 0.0000 0.0000 34649.8028 -155678.0330 299.9660 -190327.8358 -155577.6521 298.9656 -93.5203 -63.0130 560640.3728 6.2609 6.2545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3965000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3965000 WRITING COORDINATES TO RESTART FILE AT STEP 3965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3966000 -66.7721 -45.9036 -86.1139 -45.9029 227.861 151.044 -86.1148 151.041 -37.9494 GPRESSURE: 3966000 -0.199428 -10.7734 -69.8096 -38.5117 275.417 90.9542 -114.552 127.916 -61.7203 PRESSAVG: 3966000 -2.63318 -23.8622 -7.62538 -23.8622 35.7102 -18.5674 -7.62537 -18.5674 -27.583 GPRESSAVG: 3966000 -2.92507 -23.7563 -6.97798 -23.953 35.5448 -18.175 -7.94419 -18.381 -27.3904 TIMING: 3966000 CPU: 10444.7, 0.00260568/step Wall: 10444.7, 0.00260568/step, 4.36742 hours remaining, 212.812500 MB of memory in use. ENERGY: 3966000 630.4315 1896.1213 1823.1186 104.1925 -212914.6368 18264.1285 0.0000 0.0000 34821.7899 -155374.8545 301.4549 -190196.6444 -155283.7833 300.1955 41.0465 71.1657 562069.1657 1.8313 1.7431 PRESSURE: 3967000 52.502 77.3839 -15.3068 77.3841 -85.8339 82.141 -15.3071 82.1414 -28.1493 GPRESSURE: 3967000 47.9341 158.278 -94.9932 89.6786 23.3063 30.108 33.8698 135.934 -27.5945 PRESSAVG: 3967000 -17.7468 14.2212 -5.01858 14.2212 25.6034 4.97213 -5.01861 4.97216 7.98382 GPRESSAVG: 3967000 -17.5557 14.0357 -5.50196 14.4321 25.6551 4.53129 -4.67709 5.06775 7.55583 TIMING: 3967000 CPU: 10447.3, 0.00259243/step Wall: 10447.3, 0.00259243/step, 4.34448 hours remaining, 212.812500 MB of memory in use. ENERGY: 3967000 650.1159 1883.0978 1847.7778 103.4177 -212878.0065 18056.1846 0.0000 0.0000 34460.6903 -155876.7224 298.3288 -190337.4127 -155781.3310 299.4769 -20.4937 14.5486 559950.5244 5.2801 5.2184 PRESSURE: 3968000 -42.398 -74.1792 22.4615 -74.1795 -10.4119 -15.6125 22.4628 -15.6121 -204.809 GPRESSURE: 3968000 -64.3293 -81.331 90.4776 -102.063 66.1841 32.9891 53.2558 -142.593 -170.759 PRESSAVG: 3968000 19.3129 -22.3737 -6.67054 -22.3736 -40.3576 2.37167 -6.67055 2.37168 22.7828 GPRESSAVG: 3968000 19.0818 -22.5566 -6.36534 -22.78 -40.4515 2.47373 -6.29999 2.18386 23.1006 TIMING: 3968000 CPU: 10449.9, 0.00259857/step Wall: 10449.9, 0.00259857/step, 4.35405 hours remaining, 212.812500 MB of memory in use. ENERGY: 3968000 622.1640 1858.5075 1850.1237 103.2813 -212749.1188 17869.4369 0.0000 0.0000 34498.0788 -155947.5267 298.6525 -190445.6055 -155861.5686 298.9971 -85.8731 -56.3014 562354.9218 0.5794 0.5770 LDB: ============= START OF LOAD BALANCING ============== 10454.1 LDB: ============== END OF LOAD BALANCING =============== 10454.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10454.1 LDB: ============= START OF LOAD BALANCING ============== 10454.3 LDB: Largest compute 5797 load 0.026585 is 22.1% of average load 0.120376 LDB: Average compute 0.001353 is 1.1% of average load 0.120376 LDB: TIME 10454.3 LOAD: AVG 0.120376 MAX 0.166647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 10454.3 LOAD: AVG 0.120376 MAX 0.166647 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.664 MB LDB: TIME 10454.3 LOAD: AVG 0.120376 MAX 0.166647 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10454.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10454.3 PRESSURE: 3969000 -252.209 -32.2523 -37.3984 -32.2526 -236.418 81.3926 -37.398 81.3935 26.3796 GPRESSURE: 3969000 -195.701 -169.471 -63.7734 50.0839 -211.441 22.5851 -113.329 122.604 42.2821 PRESSAVG: 3969000 8.50313 -18.511 2.67634 -18.511 -43.3565 17.585 2.67628 17.585 17.1244 GPRESSAVG: 3969000 8.58948 -18.3231 2.69915 -18.5601 -43.3089 17.3533 2.31393 17.882 16.7039 TIMING: 3969000 CPU: 10452.5, 0.00259946/step Wall: 10452.5, 0.00259946/step, 4.35482 hours remaining, 211.199219 MB of memory in use. ENERGY: 3969000 659.6103 1876.7304 1845.3616 103.2740 -212913.0094 18000.9322 0.0000 0.0000 34574.0859 -155853.0150 299.3105 -190427.1009 -155759.4205 298.8766 -154.0825 -121.6201 561505.6197 -5.9097 -6.0052 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3970000 WRITING COORDINATES TO RESTART FILE AT STEP 3970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3970000 239.194 -58.9393 6.65936 -58.9396 183.079 111.093 6.65978 111.093 -12.3941 GPRESSURE: 3970000 254.499 -32.0979 -6.85541 -85.3641 245.36 143.663 26.7706 154.302 2.16678 PRESSAVG: 3970000 2.53009 -1.76978 -15.5792 -1.76977 -6.9083 52.3822 -15.5792 52.3822 24.9462 GPRESSAVG: 3970000 2.28307 -1.61977 -15.6527 -1.56598 -6.80879 52.6523 -15.6906 52.1156 25.1909 TIMING: 3970000 CPU: 10455.2, 0.00264147/step Wall: 10455.2, 0.00264147/step, 4.42447 hours remaining, 211.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970000 647.1145 1833.3097 1845.7124 107.6507 -212800.3200 18224.1358 0.0000 0.0000 34413.7381 -155728.6587 297.9224 -190142.3968 -155633.8351 299.7119 136.6260 167.3419 560469.2394 6.8560 6.8884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3970000 WRITING VELOCITIES TO RESTART FILE AT STEP 3970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3971000 112.489 94.6945 -7.62052 94.6941 142.772 56.3816 -7.6196 56.382 17.6194 GPRESSURE: 3971000 163.662 166.825 15.7347 82.5182 132.549 67.6371 -98.2244 177.525 80.4293 PRESSAVG: 3971000 -5.88372 -5.35252 -33.1635 -5.35253 12.6793 41.4086 -33.1635 41.4086 3.77363 GPRESSAVG: 3971000 -5.96029 -5.69241 -33.1649 -5.00393 12.8543 41.8186 -32.9545 40.9094 3.84655 TIMING: 3971000 CPU: 10457.8, 0.0026008/step Wall: 10457.8, 0.0026008/step, 4.35562 hours remaining, 211.324219 MB of memory in use. ENERGY: 3971000 625.5087 1880.4265 1852.8749 90.0487 -212829.1338 18237.8346 0.0000 0.0000 34619.2547 -155523.1856 299.7015 -190142.4404 -155420.5688 299.6328 90.9603 125.5468 561847.4824 3.5231 3.5802 PRESSURE: 3972000 -16.3809 -114.318 39.5853 -114.317 55.4196 -2.60182 39.5851 -2.60239 165.017 GPRESSURE: 3972000 36.609 -177.97 -13.7366 -98.1815 99.9487 38.0165 -4.98088 -7.45407 165.02 PRESSAVG: 3972000 22.9373 0.560942 -6.79004 0.561006 -25.7869 -29.8043 -6.79006 -29.8043 4.61238 GPRESSAVG: 3972000 22.7314 0.415078 -6.3926 0.0464027 -25.6312 -30.3843 -6.64797 -29.3627 4.62623 TIMING: 3972000 CPU: 10460.4, 0.00259694/step Wall: 10460.4, 0.00259694/step, 4.34844 hours remaining, 211.324219 MB of memory in use. ENERGY: 3972000 632.3239 1894.8127 1867.8633 110.6428 -213059.6183 18088.7953 0.0000 0.0000 34814.6075 -155650.5727 301.3927 -190465.1803 -155553.0591 299.8161 68.0187 100.5259 560199.1085 0.5876 0.5755 LDB: ============= START OF LOAD BALANCING ============== 10464.5 LDB: ============== END OF LOAD BALANCING =============== 10464.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10464.5 LDB: ============= START OF LOAD BALANCING ============== 10464.8 LDB: Largest compute 5797 load 0.028357 is 23.6% of average load 0.120359 LDB: Average compute 0.001351 is 1.1% of average load 0.120359 LDB: TIME 10464.8 LOAD: AVG 0.120359 MAX 0.167964 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.711 MB LDB: TIME 10464.8 LOAD: AVG 0.120359 MAX 0.167964 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: TIME 10464.8 LOAD: AVG 0.120359 MAX 0.167964 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: ============== END OF LOAD BALANCING =============== 10464.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10464.8 PRESSURE: 3973000 155.504 15.0458 -6.19098 15.0463 202.507 -206.235 -6.1921 -206.234 -245.81 GPRESSURE: 3973000 134.574 45.1837 131.82 29.3877 209.414 -245.416 -103.645 -314.25 -145.482 PRESSAVG: 3973000 -29.1585 6.05972 7.1207 6.05973 22.1766 -6.06167 7.12067 -6.0617 -9.86417 GPRESSAVG: 3973000 -29.3284 6.16697 7.00767 6.13059 22.068 -5.96046 7.00235 -6.1697 -9.88679 TIMING: 3973000 CPU: 10463, 0.0026052/step Wall: 10463, 0.0026052/step, 4.36154 hours remaining, 210.687500 MB of memory in use. ENERGY: 3973000 603.3779 1857.5682 1848.6086 112.2151 -213213.0179 18335.9776 0.0000 0.0000 34607.2471 -155848.0234 299.5976 -190455.2705 -155752.8927 298.5485 37.4005 66.1686 562182.5474 -5.6153 -5.7157 PRESSURE: 3974000 -230.2 20.9626 97.6338 20.9636 -148.902 106.754 97.6339 106.754 -110.862 GPRESSURE: 3974000 -206.915 92.3664 55.1069 26.4457 -77.6658 135.185 23.3061 21.5167 -122.763 PRESSAVG: 3974000 -10.5097 22.283 -1.77319 22.283 19.9967 -42.9358 -1.77318 -42.9358 4.15095 GPRESSAVG: 3974000 -10.4095 21.7937 -1.84216 22.5033 20.2815 -42.8915 -1.97431 -42.7166 3.72736 TIMING: 3974000 CPU: 10465.6, 0.00259005/step Wall: 10465.6, 0.00259005/step, 4.33545 hours remaining, 210.687500 MB of memory in use. ENERGY: 3974000 608.8426 1847.4114 1867.0829 100.2774 -212806.3227 18074.8843 0.0000 0.0000 34623.1918 -155684.6322 299.7356 -190307.8240 -155579.9420 298.7683 -163.3213 -135.7812 562403.3845 4.5460 4.5331 PRESSURE: 3975000 -112.634 242.199 90.307 242.199 -230.156 7.0879 90.3072 7.09008 -203.493 GPRESSURE: 3975000 -120.93 254.693 124.37 275.514 -144.376 -16.4892 3.3492 31.8195 -183.635 PRESSAVG: 3975000 13.764 24.7619 -2.43508 24.7619 43.0919 -13.6977 -2.43512 -13.6977 -37.3768 GPRESSAVG: 3975000 13.8103 25.2105 -1.78557 24.6014 42.9773 -13.7653 -2.54978 -13.6269 -37.3013 TIMING: 3975000 CPU: 10468.1, 0.00259021/step Wall: 10468.1, 0.00259021/step, 4.335 hours remaining, 210.687500 MB of memory in use. ENERGY: 3975000 603.5209 1865.2866 1852.3451 110.3165 -212979.1555 17899.4590 0.0000 0.0000 34768.6537 -155879.5736 300.9949 -190648.2274 -155776.5894 299.4039 -182.0943 -149.6471 561827.2656 6.4930 6.4955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3975000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3975000 WRITING COORDINATES TO RESTART FILE AT STEP 3975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3976000 29.2112 -1.12039 97.2785 -1.12217 -244.189 -104.289 97.2781 -104.288 -132.918 GPRESSURE: 3976000 68.8343 -16.7171 109.803 -13.1977 -200.227 -52.854 46.2038 -130.431 -108.663 PRESSAVG: 3976000 9.23132 10.0067 3.63903 10.0068 -17.4437 -41.5832 3.63905 -41.5832 7.51977 GPRESSAVG: 3976000 9.0401 10.4657 3.16057 9.4008 -17.4342 -42.1002 4.21986 -41.7725 7.58834 TIMING: 3976000 CPU: 10470.8, 0.00264435/step Wall: 10470.8, 0.00264435/step, 4.42489 hours remaining, 210.687500 MB of memory in use. ENERGY: 3976000 634.5889 1864.5892 1891.0360 111.0770 -212960.9065 18003.7204 0.0000 0.0000 34331.8039 -156124.0911 297.2131 -190455.8950 -156031.9887 298.1754 -115.9652 -80.0186 562400.9962 -0.2309 -0.2686 LDB: ============= START OF LOAD BALANCING ============== 10474.9 LDB: ============== END OF LOAD BALANCING =============== 10474.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10474.9 LDB: ============= START OF LOAD BALANCING ============== 10475.2 LDB: Largest compute 5797 load 0.026332 is 21.9% of average load 0.120399 LDB: Average compute 0.001350 is 1.1% of average load 0.120399 LDB: TIME 10475.2 LOAD: AVG 0.120399 MAX 0.16953 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.742 MB LDB: TIME 10475.2 LOAD: AVG 0.120399 MAX 0.16953 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.742 MB LDB: TIME 10475.2 LOAD: AVG 0.120399 MAX 0.16953 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10475.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10475.2 PRESSURE: 3977000 -10.4174 31.6897 105.566 31.6896 -161.386 136.61 105.567 136.61 -108.181 GPRESSURE: 3977000 -12.182 42.4833 105.916 54.2014 -111.471 116.554 14.8121 210.679 -46.7146 PRESSAVG: 3977000 -3.18805 9.21708 5.86148 9.21714 12.3273 25.288 5.86148 25.2879 27.203 GPRESSAVG: 3977000 -2.98289 8.48566 5.95379 9.81823 12.379 25.7348 5.09829 25.2228 26.9646 TIMING: 3977000 CPU: 10473.4, 0.00260812/step Wall: 10473.4, 0.00260812/step, 4.36352 hours remaining, 212.738281 MB of memory in use. ENERGY: 3977000 621.3892 1869.3011 1819.0131 107.6022 -213061.7603 18088.0527 0.0000 0.0000 34688.1885 -155868.2135 300.2983 -190556.4020 -155775.2565 298.4173 -93.3282 -56.7892 562453.9796 12.1141 12.1202 PRESSURE: 3978000 -95.3715 43.3647 -118.831 43.3646 -51.8737 -16.9112 -118.833 -16.9112 149.845 GPRESSURE: 3978000 -58.1011 107.378 -92.2001 -117.854 6.02039 -18.7971 -143.68 19.3122 157.602 PRESSAVG: 3978000 -20.3166 15.6634 30.1594 15.6634 55.7555 0.742238 30.1594 0.742216 -26.2622 GPRESSAVG: 3978000 -20.4525 16.0615 29.992 15.2557 55.6839 1.06742 30.2464 0.755056 -26.0811 TIMING: 3978000 CPU: 10476, 0.00259231/step Wall: 10476, 0.00259231/step, 4.33636 hours remaining, 212.738281 MB of memory in use. ENERGY: 3978000 628.8904 1830.5339 1876.5710 108.8782 -213239.4181 18218.9690 0.0000 0.0000 34495.3844 -156080.1912 298.6292 -190575.5756 -155985.6188 298.2435 0.8665 35.1737 560710.8856 3.0589 3.0501 PRESSURE: 3979000 -150.602 24.4614 57.1873 24.4613 42.0636 -103.744 57.1875 -103.745 -422.058 GPRESSURE: 3979000 -81.2923 85.4308 53.3409 -85.4877 45.3065 23.1213 122.749 -179.925 -398.797 PRESSAVG: 3979000 7.65608 -7.53837 38.1815 -7.53838 6.18189 -18.9372 38.1816 -18.9372 -13.2013 GPRESSAVG: 3979000 7.77793 -7.8548 38.1464 -7.11655 6.22832 -19.5843 38.6609 -18.5132 -13.4045 TIMING: 3979000 CPU: 10478.6, 0.0025897/step Wall: 10478.6, 0.0025897/step, 4.33127 hours remaining, 212.738281 MB of memory in use. ENERGY: 3979000 626.3016 1856.7523 1874.4509 94.1671 -212593.5121 17832.4690 0.0000 0.0000 34450.2594 -155859.1118 298.2385 -190309.3711 -155759.8753 297.7085 -176.8653 -144.9275 561429.5256 0.2122 0.2006 PRESSURE: 3980000 91.5829 -82.5752 120.858 -82.5737 -285.999 -277.833 120.857 -277.832 -104.137 GPRESSURE: 3980000 130.074 -34.1967 69.4813 -119.114 -195.497 -260.974 153.796 -249.017 -130.328 PRESSAVG: 3980000 -22.554 -22.661 2.65427 -22.661 36.5823 -44.9435 2.6543 -44.9435 1.34587 GPRESSAVG: 3980000 -22.6074 -22.4132 2.68982 -22.8037 36.6889 -44.7027 2.36776 -44.9442 1.23334 TIMING: 3980000 CPU: 10481.2, 0.00258635/step Wall: 10481.2, 0.00258635/step, 4.32496 hours remaining, 212.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980000 656.8162 1859.1739 1858.2039 115.6498 -212760.4368 18156.4122 0.0000 0.0000 34653.6848 -155460.4960 299.9996 -190114.1808 -155366.4763 299.0883 -99.5177 -65.2505 562544.8959 5.1247 5.1049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3980000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3980000 WRITING COORDINATES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10485.3 LDB: ============== END OF LOAD BALANCING =============== 10485.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10485.3 LDB: ============= START OF LOAD BALANCING ============== 10485.6 LDB: Largest compute 5797 load 0.028218 is 23.5% of average load 0.120273 LDB: Average compute 0.001354 is 1.1% of average load 0.120273 LDB: TIME 10485.6 LOAD: AVG 0.120273 MAX 0.168709 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 10485.6 LOAD: AVG 0.120273 MAX 0.168709 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: TIME 10485.6 LOAD: AVG 0.120273 MAX 0.168709 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10485.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10485.6 PRESSURE: 3981000 -154.571 115.841 -113.52 115.841 -314.94 -73.3768 -113.521 -73.3758 -49.0565 GPRESSURE: 3981000 -168.541 118.786 -150.757 171.968 -240.692 -81.672 -51.0654 -36.0813 -8.0911 PRESSAVG: 3981000 42.1738 20.259 25.1285 20.259 -83.1031 22.4642 25.1285 22.4642 47.7084 GPRESSAVG: 3981000 41.9928 20.3346 24.987 20.1384 -83.2658 22.9374 25.4573 21.9671 47.8616 TIMING: 3981000 CPU: 10483.8, 0.00263068/step Wall: 10483.8, 0.00263068/step, 4.39835 hours remaining, 211.785156 MB of memory in use. ENERGY: 3981000 648.3598 1865.7400 1845.2493 101.2956 -212620.5586 17942.3716 0.0000 0.0000 34297.4696 -155920.0728 296.9158 -190217.5424 -155822.3698 299.5365 -172.8558 -139.1080 562695.9650 2.2597 2.1962 PRESSURE: 3982000 -152.954 -4.81031 93.8584 -4.81086 89.8655 107.15 93.859 107.149 -300.187 GPRESSURE: 3982000 -89.7839 -12.9272 114.334 38.2118 115.835 85.8672 64.1788 99.6839 -276.364 PRESSAVG: 3982000 37.7438 -4.17377 1.65447 -4.17376 -33.2759 7.25139 1.65444 7.25137 -1.4346 GPRESSAVG: 3982000 38.0439 -4.28666 1.54029 -4.37886 -33.1427 6.87716 1.47494 7.65109 -1.95734 TIMING: 3982000 CPU: 10486.4, 0.00258989/step Wall: 10486.4, 0.00258989/step, 4.32944 hours remaining, 211.785156 MB of memory in use. ENERGY: 3982000 639.9552 1849.4278 1842.5145 112.2813 -212726.6000 17982.1720 0.0000 0.0000 34610.1749 -155690.0742 299.6229 -190300.2492 -155592.9546 298.7763 -121.0917 -83.4375 562358.5778 1.0111 0.9813 PRESSURE: 3983000 -237.697 -6.6092 60.0592 -6.60944 -217.181 -49.9987 60.0593 -49.9975 -25.1308 GPRESSURE: 3983000 -234.439 130.684 88.2583 -103.051 -142.286 77.8464 107.578 -75.64 -10.8463 PRESSAVG: 3983000 17.163 5.18205 7.14707 5.18207 -35.1004 -0.179794 7.14709 -0.17978 32.0374 GPRESSAVG: 3983000 17.4332 4.60025 7.70495 5.33509 -35.3448 0.0624281 6.79934 -0.862605 32.2472 TIMING: 3983000 CPU: 10489, 0.00258958/step Wall: 10489, 0.00258958/step, 4.3282 hours remaining, 211.785156 MB of memory in use. ENERGY: 3983000 665.6609 1887.3913 1813.5740 106.0763 -212455.6758 17882.9012 0.0000 0.0000 34741.5381 -155358.5340 300.7602 -190100.0721 -155267.4817 299.0273 -160.0029 -129.1906 562478.5415 4.7000 4.7785 PRESSURE: 3984000 -146.033 21.266 -42.3215 21.2673 71.592 96.0035 -42.3212 96.0039 -37.205 GPRESSURE: 3984000 -117.087 -42.9622 -68.52 99.1589 98.4635 111.573 31.7427 22.8837 -0.34353 PRESSAVG: 3984000 6.75685 -0.781998 14.5749 -0.78199 4.41758 -28.8287 14.5749 -28.8288 -3.31573 GPRESSAVG: 3984000 6.50266 -0.43672 14.4622 -0.604683 4.40764 -29.4425 14.5254 -28.3984 -3.28205 TIMING: 3984000 CPU: 10491.6, 0.00258777/step Wall: 10491.6, 0.00258777/step, 4.32444 hours remaining, 211.785156 MB of memory in use. ENERGY: 3984000 655.4867 1901.7152 1811.7247 108.3860 -212662.0748 18017.0533 0.0000 0.0000 34529.1979 -155638.5110 298.9219 -190167.7089 -155546.1420 299.9167 -37.2152 -6.3224 561532.7776 2.6196 2.5427 LDB: ============= START OF LOAD BALANCING ============== 10495.7 LDB: ============== END OF LOAD BALANCING =============== 10495.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10495.7 LDB: ============= START OF LOAD BALANCING ============== 10496 LDB: Largest compute 5797 load 0.025708 is 21.4% of average load 0.120249 LDB: Average compute 0.001348 is 1.1% of average load 0.120249 LDB: TIME 10496 LOAD: AVG 0.120249 MAX 0.166695 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 10496 LOAD: AVG 0.120249 MAX 0.166695 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 10496 LOAD: AVG 0.120249 MAX 0.166695 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10496 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10496 PRESSURE: 3985000 132.644 81.0471 -99.2675 81.047 -125.165 76.9797 -99.2672 76.9792 -30.3116 GPRESSURE: 3985000 160.099 100.781 -78.25 93.6376 -75.7148 31.5656 -163.033 142.73 4.2914 PRESSAVG: 3985000 23.0695 -4.6061 -0.407549 -4.60607 -22.3235 -13.3501 -0.407509 -13.3501 8.19407 GPRESSAVG: 3985000 23.1388 -4.46811 -0.293613 -4.87523 -22.2937 -13.307 -0.0808702 -13.1579 8.25396 TIMING: 3985000 CPU: 10494.2, 0.00261292/step Wall: 10494.2, 0.00261292/step, 4.36575 hours remaining, 211.066406 MB of memory in use. ENERGY: 3985000 654.4071 1876.3518 1841.0998 104.6850 -212667.8525 18133.3278 0.0000 0.0000 34648.5832 -155409.3978 299.9554 -190057.9810 -155319.2493 300.1763 -7.6107 29.5586 561999.5847 2.9800 3.0330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3985000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3985000 WRITING COORDINATES TO RESTART FILE AT STEP 3985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3986000 -246.042 -46.0755 87.4614 -46.0759 82.6131 4.36004 87.4612 4.36095 -72.9531 GPRESSURE: 3986000 -223.857 -12.747 133.772 -96.5079 130.183 19.5349 74.7282 -13.9753 -45.3391 PRESSAVG: 3986000 6.20665 -16.7788 -3.72308 -16.7788 -26.9132 11.2941 -3.72307 11.2942 19.0751 GPRESSAVG: 3986000 6.22618 -16.7537 -3.84688 -16.0698 -26.9334 11.3972 -3.25453 11.1085 19.034 TIMING: 3986000 CPU: 10496.9, 0.00267399/step Wall: 10496.9, 0.00267399/step, 4.46705 hours remaining, 211.066406 MB of memory in use. ENERGY: 3986000 618.5857 1861.5588 1863.1517 108.3867 -212758.3425 18119.0641 0.0000 0.0000 34589.9259 -155597.6696 299.4476 -190187.5955 -155497.2271 299.3464 -78.7941 -46.3379 562160.0446 -0.5438 -0.5578 PRESSURE: 3987000 -84.7541 -38.7465 -204.119 -38.7479 -16.7326 -17.0654 -204.119 -17.0646 -183.877 GPRESSURE: 3987000 -32.7484 -1.32291 -235.749 -87.3166 -26.3927 -69.1622 -167.489 -42.3406 -128.392 PRESSAVG: 3987000 -21.5055 -15.142 -11.41 -15.142 -9.64702 -2.43914 -11.41 -2.43912 24.2991 GPRESSAVG: 3987000 -21.4266 -14.9542 -11.4425 -15.9878 -9.66979 -2.71173 -11.7869 -2.61055 24.1073 TIMING: 3987000 CPU: 10499.4, 0.00258634/step Wall: 10499.4, 0.00258634/step, 4.31991 hours remaining, 211.066406 MB of memory in use. ENERGY: 3987000 635.4711 1926.4071 1874.7931 105.8317 -212423.9866 17973.2323 0.0000 0.0000 34418.2210 -155490.0303 297.9612 -189908.2513 -155395.5063 299.4308 -95.1211 -62.5111 562818.5083 -2.2845 -2.3297 PRESSURE: 3988000 -89.7772 89.0039 -113.872 89.0031 -8.04102 -53.641 -113.873 -53.6398 -55.6647 GPRESSURE: 3988000 -96.07 115.212 -124.652 26.3055 51.4323 -111.593 -150.383 1.66291 1.44966 PRESSAVG: 3988000 -0.570978 8.35151 -10.5422 8.35149 -31.9998 -39.5001 -10.5422 -39.5001 27.7423 GPRESSAVG: 3988000 -0.726533 8.41857 -10.4317 8.10184 -31.9305 -39.1375 -11.1944 -39.8962 28.005 TIMING: 3988000 CPU: 10502, 0.00259471/step Wall: 10502, 0.00259471/step, 4.33317 hours remaining, 211.066406 MB of memory in use. ENERGY: 3988000 661.4899 1853.4502 1878.9561 113.4861 -212720.5413 18082.3824 0.0000 0.0000 34381.5559 -155749.2207 297.6438 -190130.7766 -155653.4841 299.4345 -51.1610 -14.3960 562080.2529 -1.6095 -1.5507 LDB: ============= START OF LOAD BALANCING ============== 10506.2 LDB: ============== END OF LOAD BALANCING =============== 10506.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10506.2 LDB: ============= START OF LOAD BALANCING ============== 10506.4 LDB: Largest compute 5797 load 0.025940 is 21.6% of average load 0.120326 LDB: Average compute 0.001350 is 1.1% of average load 0.120326 LDB: TIME 10506.4 LOAD: AVG 0.120326 MAX 0.164932 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 10506.4 LOAD: AVG 0.120326 MAX 0.164932 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 10506.4 LOAD: AVG 0.120326 MAX 0.164932 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10506.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10506.4 PRESSURE: 3989000 -102.798 2.86971 119.232 2.87029 -76.6041 -187.771 119.231 -187.768 -295.138 GPRESSURE: 3989000 -81.7349 65.3461 83.3357 55.6036 -76.5114 -209.808 187.926 -193.508 -213.998 PRESSAVG: 3989000 25.7456 -4.70267 -25.2176 -4.70267 -4.86267 -8.92862 -25.2176 -8.92857 -3.67808 GPRESSAVG: 3989000 25.6493 -4.61715 -25.3739 -4.30316 -4.91836 -8.97832 -24.6064 -8.82185 -3.45741 TIMING: 3989000 CPU: 10504.6, 0.00260454/step Wall: 10504.6, 0.00260454/step, 4.34885 hours remaining, 210.042969 MB of memory in use. ENERGY: 3989000 643.0439 1926.2180 1853.4041 110.1247 -212780.3410 17982.6126 0.0000 0.0000 34410.0911 -155854.8466 297.8908 -190264.9377 -155756.2056 299.1839 -158.1801 -124.0814 562615.8528 5.7350 5.7578 PRESSURE: 3990000 194.704 -14.2809 -114.062 -14.2815 63.114 -99.9383 -114.062 -99.9387 -4.68138 GPRESSURE: 3990000 187.01 -7.38746 -122.983 -9.81723 113.864 -59.6646 -76.1725 -47.5769 67.9693 PRESSAVG: 3990000 -11.3827 5.15877 -26.5336 5.15881 18.8431 -20.5284 -26.5336 -20.5284 17.5768 GPRESSAVG: 3990000 -11.0789 4.76014 -26.1228 5.32743 18.848 -20.2385 -26.8901 -20.5449 17.4065 TIMING: 3990000 CPU: 10507.2, 0.00258902/step Wall: 10507.2, 0.00258902/step, 4.32222 hours remaining, 210.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990000 629.9159 1831.4392 1838.0465 105.4688 -213504.7992 18558.4879 0.0000 0.0000 34565.6117 -155975.8292 299.2372 -190541.4409 -155885.6534 298.6893 84.3789 122.9476 563132.5424 8.3457 8.3919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3990000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3990000 WRITING COORDINATES TO RESTART FILE AT STEP 3990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3991000 190.149 28.2578 -98.5565 28.2589 -100.937 2.82373 -98.5566 2.82333 211.744 GPRESSURE: 3991000 217.502 -4.89507 -73.3037 -39.0168 -44.4733 -8.2001 -172.671 57.2662 234.322 PRESSAVG: 3991000 23.1834 3.43223 -2.74404 3.43221 -9.30786 -14.1737 -2.74407 -14.1738 -16.0189 GPRESSAVG: 3991000 23.1351 3.87241 -2.93121 3.30252 -8.94805 -14.4452 -2.67194 -14.1781 -16.145 TIMING: 3991000 CPU: 10510.1, 0.00283507/step Wall: 10510.1, 0.00283507/step, 4.7322 hours remaining, 210.042969 MB of memory in use. ENERGY: 3991000 647.3890 1837.2591 1838.9864 115.4909 -213288.0390 18446.6626 0.0000 0.0000 34397.4436 -156004.8073 297.7813 -190402.2510 -155908.9948 298.6220 100.3187 135.7835 563210.0324 -0.7145 -0.6527 PRESSURE: 3992000 -52.1801 -9.52825 48.9226 -9.52781 -49.4974 -8.97134 48.9224 -8.97294 101.761 GPRESSURE: 3992000 -45.0733 -30.3951 -24.0432 -29.6949 16.359 -59.0414 107.527 -72.7661 127.698 PRESSAVG: 3992000 8.61402 -5.14941 -22.7517 -5.14939 -19.4219 14.5124 -22.7516 14.5124 15.9082 GPRESSAVG: 3992000 8.50197 -5.70091 -22.6852 -4.98653 -19.5819 14.3303 -22.6935 14.4443 15.8156 TIMING: 3992000 CPU: 10512.7, 0.00259077/step Wall: 10512.7, 0.00259077/step, 4.3237 hours remaining, 210.042969 MB of memory in use. ENERGY: 3992000 637.8195 1900.9634 1847.9214 105.9346 -213007.4051 18265.6464 0.0000 0.0000 34644.1399 -155604.9799 299.9170 -190249.1199 -155510.7147 299.0829 0.0279 32.9947 563772.5492 1.7001 1.5786 LDB: ============= START OF LOAD BALANCING ============== 10516.8 LDB: ============== END OF LOAD BALANCING =============== 10516.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10516.8 LDB: ============= START OF LOAD BALANCING ============== 10517.1 LDB: Largest compute 5797 load 0.025917 is 21.6% of average load 0.120253 LDB: Average compute 0.001353 is 1.1% of average load 0.120253 LDB: TIME 10517.1 LOAD: AVG 0.120253 MAX 0.165315 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 10517.1 LOAD: AVG 0.120253 MAX 0.165315 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 10517.1 LOAD: AVG 0.120253 MAX 0.165315 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10517.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10517.1 PRESSURE: 3993000 28.7191 153.344 85.7122 153.344 277.815 163.339 85.7124 163.339 240.807 GPRESSURE: 3993000 55.6559 160.446 6.88987 195.792 306.216 139.893 142.989 157.392 284.968 PRESSAVG: 3993000 -6.91783 -7.13865 9.53694 -7.13868 3.26265 40.7233 9.53693 40.7233 -0.238877 GPRESSAVG: 3993000 -6.97261 -7.07532 9.4876 -7.03092 3.34821 40.9314 9.52561 40.9017 -0.466913 TIMING: 3993000 CPU: 10515.3, 0.00260366/step Wall: 10515.3, 0.00260366/step, 4.34449 hours remaining, 211.269531 MB of memory in use. ENERGY: 3993000 645.7479 1864.2939 1885.1028 110.1025 -213294.6529 18568.6982 0.0000 0.0000 34524.5505 -155696.1571 298.8817 -190220.7076 -155598.1446 299.9384 182.4471 215.6130 563310.7273 -1.2980 -1.3638 PRESSURE: 3994000 -25.3763 -70.3077 38.9978 -70.3061 61.6388 -23.2627 38.9978 -23.2623 65.4981 GPRESSURE: 3994000 55.2803 -75.6144 71.897 -98.6285 36.6411 -156.311 36.628 49.4189 110.894 PRESSAVG: 3994000 -18.1169 4.94182 -8.35869 4.9419 42.6218 -10.5209 -8.35869 -10.521 -20.1525 GPRESSAVG: 3994000 -18.0981 5.13935 -8.45401 4.96505 42.8045 -10.4084 -7.65136 -10.5794 -20.388 TIMING: 3994000 CPU: 10517.8, 0.00258508/step Wall: 10517.8, 0.00258508/step, 4.31277 hours remaining, 211.269531 MB of memory in use. ENERGY: 3994000 650.1054 1913.3791 1820.3358 103.3789 -212763.7518 18268.8250 0.0000 0.0000 34763.0458 -155244.6817 300.9464 -190007.7275 -155148.7658 300.2565 33.9202 67.6050 562807.8181 1.4508 1.4394 PRESSURE: 3995000 -255.067 147.053 79.5541 147.053 -335.171 139.501 79.5545 139.501 -76.0106 GPRESSURE: 3995000 -184.289 152.617 126.43 198.804 -342.738 120.572 41.6701 145.512 -49.4243 PRESSAVG: 3995000 -4.14009 -32.5655 3.92335 -32.5655 16.1344 -37.1798 3.92335 -37.1798 -1.9143 GPRESSAVG: 3995000 -3.8942 -32.4732 4.0761 -32.7454 15.6274 -36.9243 2.94508 -37.4285 -1.54166 TIMING: 3995000 CPU: 10520.4, 0.00259667/step Wall: 10520.4, 0.00259667/step, 4.3314 hours remaining, 211.269531 MB of memory in use. ENERGY: 3995000 615.8205 1901.4491 1837.0343 107.3748 -211966.3411 17644.4305 0.0000 0.0000 34849.1034 -155011.1285 301.6914 -189860.2319 -154910.9868 300.8131 -222.0828 -192.1506 562650.2493 3.3600 3.3972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3995000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3995000 WRITING COORDINATES TO RESTART FILE AT STEP 3995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3996000 200.107 -55.7787 -243.974 -55.7781 124.25 -45.0412 -243.973 -45.0431 82.1641 GPRESSURE: 3996000 211.217 -170.564 -255.537 61.3293 210.563 -18.6046 -303.448 -94.5258 62.2836 PRESSAVG: 3996000 1.53013 -6.87219 -7.23776 -6.87218 31.0334 -0.528215 -7.23771 -0.528217 -38.4846 GPRESSAVG: 3996000 1.17314 -6.70526 -7.39231 -7.10031 31.2168 -0.736068 -7.10156 -0.724593 -38.5835 TIMING: 3996000 CPU: 10523, 0.00260362/step Wall: 10523, 0.00260362/step, 4.34227 hours remaining, 211.269531 MB of memory in use. ENERGY: 3996000 632.9877 1909.2628 1819.2992 108.0445 -212937.8224 18274.9252 0.0000 0.0000 34561.1673 -155632.1356 299.1987 -190193.3030 -155533.7818 300.6540 135.5070 161.3547 562372.1706 -1.9737 -2.0645 LDB: ============= START OF LOAD BALANCING ============== 10527.2 LDB: ============== END OF LOAD BALANCING =============== 10527.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10527.2 LDB: ============= START OF LOAD BALANCING ============== 10527.4 LDB: Largest compute 5797 load 0.027158 is 22.6% of average load 0.120290 LDB: Average compute 0.001354 is 1.1% of average load 0.120290 LDB: TIME 10527.4 LOAD: AVG 0.12029 MAX 0.16657 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 10527.4 LOAD: AVG 0.12029 MAX 0.16657 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: TIME 10527.4 LOAD: AVG 0.12029 MAX 0.16657 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: ============== END OF LOAD BALANCING =============== 10527.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10527.5 PRESSURE: 3997000 -142.65 12.7315 -107.623 12.7327 -10.4276 224.828 -107.622 224.828 -461.434 GPRESSURE: 3997000 -127.735 -52.487 -9.84296 62.8094 -14.8072 154.542 -130.449 200.013 -372.901 PRESSAVG: 3997000 45.0933 -16.6178 -10.9106 -16.6178 -7.75804 14.5071 -10.9106 14.507 -52.4722 GPRESSAVG: 3997000 45.2558 -16.911 -10.922 -16.3575 -7.76326 14.2436 -10.6209 14.2543 -52.4731 TIMING: 3997000 CPU: 10525.6, 0.00259902/step Wall: 10525.6, 0.00259902/step, 4.33386 hours remaining, 210.816406 MB of memory in use. ENERGY: 3997000 615.9697 1905.9228 1839.8371 110.8451 -212920.3110 17944.9341 0.0000 0.0000 34514.8397 -155987.9625 298.7976 -190502.8022 -155888.6300 298.4312 -204.8371 -171.8143 562877.1941 -5.0457 -4.9935 PRESSURE: 3998000 232.892 7.09172 -51.8689 7.0925 334.866 -130.301 -51.8674 -130.301 267.263 GPRESSURE: 3998000 302.347 44.0748 2.02098 -49.1102 369.703 -87.8484 -42.0812 -195.554 268.523 PRESSAVG: 3998000 4.86514 12.8561 10.7269 12.8561 17.0653 -6.73887 10.7268 -6.73891 -25.781 GPRESSAVG: 3998000 4.7737 12.6541 10.8701 12.9746 17.0764 -6.62805 10.9747 -6.40704 -25.4748 TIMING: 3998000 CPU: 10528.2, 0.00259358/step Wall: 10528.2, 0.00259357/step, 4.32407 hours remaining, 210.816406 MB of memory in use. ENERGY: 3998000 624.6297 1838.0749 1829.8518 94.8085 -213056.1815 18344.1645 0.0000 0.0000 34611.6610 -155712.9911 299.6358 -190324.6521 -155617.7410 298.8306 278.3403 313.5244 558210.6375 -1.2835 -1.2082 PRESSURE: 3999000 -195.75 -99.2299 -137.405 -99.231 -137.755 -103.231 -137.404 -103.231 -161.298 GPRESSURE: 3999000 -180.55 -209.16 -256.704 13.0303 -73.5304 -65.1284 -100.097 -137.061 -127.126 PRESSAVG: 3999000 1.75678 5.87977 -31.9819 5.87977 14.0351 16.8978 -31.9819 16.8978 -13.5836 GPRESSAVG: 3999000 1.75599 5.96706 -32.2632 5.63771 13.8337 17.1094 -32.4075 16.9908 -13.5861 TIMING: 3999000 CPU: 10530.8, 0.00259221/step Wall: 10530.8, 0.00259221/step, 4.32108 hours remaining, 210.816406 MB of memory in use. ENERGY: 3999000 670.5788 1831.5982 1830.9559 109.0255 -212802.4119 18153.3873 0.0000 0.0000 34600.7054 -155606.1608 299.5410 -190206.8663 -155502.4437 299.6074 -164.9343 -127.0690 563083.4606 0.7361 0.6679 PRESSURE: 4000000 -86.5013 55.1542 -30.0483 55.1548 -162.694 8.27344 -30.0482 8.27336 -48.4186 GPRESSURE: 4000000 -36.6495 45.8961 9.14606 35.1607 -122.964 -27.6707 -4.85021 -57.7184 -37.2665 PRESSAVG: 4000000 -24.9254 -5.52256 -19.8029 -5.52254 19.7722 -36.672 -19.8029 -36.672 -1.50265 GPRESSAVG: 4000000 -24.9544 -5.71602 -19.4576 -5.14964 19.8004 -36.9 -19.6818 -36.6427 -1.61253 TIMING: 4000000 CPU: 10533.4, 0.00258891/step Wall: 10533.4, 0.00258891/step, 4.31485 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000000 615.2604 1926.8177 1843.7214 101.6588 -212695.5805 18093.6251 0.0000 0.0000 34453.2157 -155661.2813 298.2641 -190114.4970 -155565.4737 299.3213 -99.2046 -65.6265 563796.1356 -2.2186 -2.2555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4000000 WRITING COORDINATES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10537.6 LDB: ============== END OF LOAD BALANCING =============== 10537.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10537.6 LDB: ============= START OF LOAD BALANCING ============== 10537.9 LDB: Largest compute 5797 load 0.027084 is 22.5% of average load 0.120291 LDB: Average compute 0.001352 is 1.1% of average load 0.120291 LDB: TIME 10537.9 LOAD: AVG 0.120291 MAX 0.163982 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 10537.9 LOAD: AVG 0.120291 MAX 0.163982 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 10537.9 LOAD: AVG 0.120291 MAX 0.163982 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: ============== END OF LOAD BALANCING =============== 10537.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10537.9 PRESSURE: 4001000 -195.646 167.612 -37.9718 167.611 -178.038 -19.4827 -37.9718 -19.4843 -137.474 GPRESSURE: 4001000 -177.698 137.906 -113.839 203.679 -121.856 62.58 -48.489 -41.4968 -102.373 PRESSAVG: 4001000 5.19074 -21.7731 -22.8648 -21.7731 -2.08212 -9.54372 -22.8648 -9.54377 5.53029 GPRESSAVG: 4001000 5.41851 -21.8911 -22.8264 -21.6527 -2.07305 -9.03752 -22.8404 -9.89625 5.44116 TIMING: 4001000 CPU: 10536.1, 0.00265456/step Wall: 10536.1, 0.00265456/step, 4.42354 hours remaining, 210.042969 MB of memory in use. ENERGY: 4001000 714.9500 1903.9958 1852.9090 104.1367 -212561.2397 17959.5867 0.0000 0.0000 34206.8294 -155818.8320 296.1312 -190025.6615 -155734.2392 298.9419 -170.3863 -133.9755 561971.6845 2.8796 2.9289 PRESSURE: 4002000 57.2028 25.9318 99.756 25.9329 144.664 -45.5585 99.7571 -45.5583 148.031 GPRESSURE: 4002000 46.5369 -8.39406 68.8526 2.84658 158.227 -159.92 119.219 35.1166 262.997 PRESSAVG: 4002000 0.431136 20.4134 17.3022 20.4134 -16.3612 -40.4932 17.3022 -40.4932 17.7175 GPRESSAVG: 4002000 0.398417 20.536 17.1879 20.2796 -16.3477 -41.3965 17.1373 -40.014 17.7793 TIMING: 4002000 CPU: 10538.7, 0.00258709/step Wall: 10538.7, 0.00258709/step, 4.31038 hours remaining, 210.042969 MB of memory in use. ENERGY: 4002000 614.7930 1889.4170 1824.7771 109.8492 -213133.0685 18246.0198 0.0000 0.0000 34704.3000 -155743.9124 300.4378 -190448.2124 -155650.0982 299.1263 116.6328 155.9204 561228.3792 0.5958 0.6100 PRESSURE: 4003000 -35.0083 -46.7059 -89.5666 -46.7054 181.849 108.221 -89.5661 108.223 111.291 GPRESSURE: 4003000 14.2713 -37.3431 -73.4698 38.1522 201.872 110.713 -117.368 95.7488 133.92 PRESSAVG: 4003000 -33.6641 -21.6141 15.3296 -21.6141 -1.3737 -5.78608 15.3296 -5.78605 10.0811 GPRESSAVG: 4003000 -34.0751 -21.5523 15.0888 -21.3041 -1.2568 -5.26566 15.6026 -6.13067 10.2195 TIMING: 4003000 CPU: 10541.2, 0.00259056/step Wall: 10541.2, 0.00259056/step, 4.31544 hours remaining, 210.042969 MB of memory in use. ENERGY: 4003000 663.8151 1807.1325 1840.5196 99.4004 -212809.2973 18365.6685 0.0000 0.0000 34687.4479 -155345.3133 300.2919 -190032.7612 -155244.8647 299.7577 86.0441 116.6876 562588.8365 -8.3189 -8.3708 PRESSURE: 4004000 -8.2625 47.2199 -37.2211 47.2195 -212.635 38.8462 -37.2201 38.8457 -187.707 GPRESSURE: 4004000 -14.2584 17.099 -63.514 76.5162 -185.347 11.6845 -68.6555 -35.0984 -113.819 PRESSAVG: 4004000 -35.0346 -11.2256 -27.1852 -11.2256 23.9173 -21.4168 -27.1852 -21.4169 6.40871 GPRESSAVG: 4004000 -34.9074 -11.3421 -27.2308 -11.1496 23.9849 -21.4299 -27.038 -21.3968 6.2576 TIMING: 4004000 CPU: 10543.8, 0.00259788/step Wall: 10543.8, 0.00259788/step, 4.32692 hours remaining, 210.042969 MB of memory in use. ENERGY: 4004000 624.8372 1883.5994 1849.1638 111.7650 -212816.3561 18054.9731 0.0000 0.0000 34357.0644 -155934.9532 297.4317 -190292.0176 -155839.9252 299.0295 -136.2014 -104.4750 562358.6440 -1.5695 -1.5550 LDB: ============= START OF LOAD BALANCING ============== 10548 LDB: ============== END OF LOAD BALANCING =============== 10548 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10548 LDB: ============= START OF LOAD BALANCING ============== 10548.2 LDB: Largest compute 5797 load 0.023473 is 19.5% of average load 0.120422 LDB: Average compute 0.001350 is 1.1% of average load 0.120422 LDB: TIME 10548.3 LOAD: AVG 0.120422 MAX 0.164222 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.871 MB LDB: TIME 10548.3 LOAD: AVG 0.120422 MAX 0.164222 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: TIME 10548.3 LOAD: AVG 0.120422 MAX 0.164222 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10548.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10548.3 PRESSURE: 4005000 -0.975857 235.499 -89.878 235.499 100.014 -101.76 -89.8781 -101.759 -225.012 GPRESSURE: 4005000 -2.89549 198.733 -16.7273 223.014 123.503 -94.474 -73.9104 -144.448 -151.886 PRESSAVG: 4005000 -16.2636 8.60132 12.5009 8.60133 -12.6209 4.24841 12.5009 4.24837 -0.395913 GPRESSAVG: 4005000 -16.1427 8.78946 12.9171 8.19448 -12.621 4.32456 12.3253 4.07763 -0.241771 TIMING: 4005000 CPU: 10546.4, 0.00260298/step Wall: 10546.4, 0.00260298/step, 4.33469 hours remaining, 213.125000 MB of memory in use. ENERGY: 4005000 613.9247 1855.6603 1839.6223 104.0689 -213226.4055 18194.3799 0.0000 0.0000 34647.3477 -155971.4016 299.9448 -190618.7494 -155878.5416 298.7212 -41.9913 -10.4261 562905.1257 -9.7601 -9.6685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4005000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4005000 WRITING COORDINATES TO RESTART FILE AT STEP 4005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4006000 141.8 81.6366 110.623 81.6367 194.549 -81.8055 110.622 -81.8065 41.8725 GPRESSURE: 4006000 139.151 81.8493 99.9468 124.241 285.709 -63.407 50.4821 -102.184 55.1916 PRESSAVG: 4006000 9.21633 -1.88272 7.27813 -1.88269 17.1449 -18.9361 7.27815 -18.9361 -15.6375 GPRESSAVG: 4006000 9.18601 -2.04729 6.94436 -1.68312 16.903 -18.9022 7.15595 -18.8443 -15.3974 TIMING: 4006000 CPU: 10549.1, 0.0026296/step Wall: 10549.1, 0.0026296/step, 4.37829 hours remaining, 213.136719 MB of memory in use. ENERGY: 4006000 606.6211 1854.5474 1829.5324 107.7978 -213806.8545 18692.2899 0.0000 0.0000 34893.3480 -155822.7179 302.0744 -190716.0659 -155731.9039 298.7114 126.0737 160.0172 561713.5464 3.5746 3.5639 PRESSURE: 4007000 -7.63776 -129.923 83.8631 -129.924 24.2877 -105.923 83.8622 -105.923 -100.481 GPRESSURE: 4007000 23.2092 -105.581 84.9883 -108.941 41.7803 -175.444 83.0894 -54.1471 -63.8161 PRESSAVG: 4007000 5.43742 -28.2181 5.12185 -28.2181 1.56362 -16.6358 5.12189 -16.6359 -10.0457 GPRESSAVG: 4007000 5.24046 -28.1784 4.97367 -28.0933 1.94791 -16.6445 5.69184 -16.6662 -10.2523 TIMING: 4007000 CPU: 10551.7, 0.00258636/step Wall: 10551.7, 0.00258636/step, 4.30558 hours remaining, 213.136719 MB of memory in use. ENERGY: 4007000 658.6672 1871.8302 1871.1945 103.0884 -212867.7589 18105.0012 0.0000 0.0000 34505.2942 -155752.6832 298.7150 -190257.9774 -155654.9706 298.9155 -27.9436 0.3911 561772.7498 -1.0149 -1.0213 PRESSURE: 4008000 6.5563 10.4779 26.0009 10.4761 52.0081 -161.786 26.0006 -161.786 -78.3304 GPRESSURE: 4008000 23.9268 52.529 45.5537 -72.6109 86.7659 -142.423 -10.1616 -115.046 -33.4823 PRESSAVG: 4008000 4.4941 -8.26079 3.36311 -8.2608 -10.9419 -17.1709 3.36309 -17.1708 0.156751 GPRESSAVG: 4008000 4.50271 -8.35728 3.56723 -8.4084 -11.2753 -17.1249 3.07649 -16.8981 0.340415 TIMING: 4008000 CPU: 10554.2, 0.00258365/step Wall: 10554.2, 0.00258365/step, 4.30034 hours remaining, 213.136719 MB of memory in use. ENERGY: 4008000 633.7419 1917.2355 1835.0810 107.4563 -212855.9174 18202.6736 0.0000 0.0000 34634.2616 -155525.4674 299.8315 -190159.7291 -155427.5665 299.8114 -6.5887 25.7368 562272.6832 -2.0970 -2.1440 LDB: ============= START OF LOAD BALANCING ============== 10558.4 LDB: ============== END OF LOAD BALANCING =============== 10558.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10558.4 LDB: ============= START OF LOAD BALANCING ============== 10558.6 LDB: Largest compute 5797 load 0.023912 is 19.9% of average load 0.120363 LDB: Average compute 0.001353 is 1.1% of average load 0.120363 LDB: TIME 10558.7 LOAD: AVG 0.120363 MAX 0.163276 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.875 MB LDB: TIME 10558.7 LOAD: AVG 0.120363 MAX 0.163276 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.078 MB LDB: TIME 10558.7 LOAD: AVG 0.120363 MAX 0.163276 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10558.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10558.7 PRESSURE: 4009000 -132.277 -125.65 115.217 -125.65 132.549 181.068 115.217 181.068 -153.901 GPRESSURE: 4009000 -73.471 -42.8726 175.512 -76.7088 207.859 134.226 114.868 221.464 -188.16 PRESSAVG: 4009000 -43.3452 -5.90961 -33.3976 -5.90956 18.2604 10.6037 -33.3976 10.6038 36.7673 GPRESSAVG: 4009000 -43.4898 -5.62114 -33.4262 -5.90076 18.327 10.7464 -33.8811 10.4102 36.9053 TIMING: 4009000 CPU: 10556.8, 0.00259728/step Wall: 10556.8, 0.00259728/step, 4.32231 hours remaining, 211.269531 MB of memory in use. ENERGY: 4009000 634.2365 1804.8236 1844.6248 105.1492 -212698.2218 18124.1392 0.0000 0.0000 34428.8359 -155756.4127 298.0531 -190185.2485 -155657.4303 299.6372 -51.2094 -17.9240 562378.8813 3.8942 3.9142 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4010000 WRITING COORDINATES TO RESTART FILE AT STEP 4010000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4010000 19.8447 -184.847 62.7356 -184.848 -82.4518 -186.25 62.7355 -186.25 93.5396 GPRESSURE: 4010000 43.9553 -254.842 39.5862 -138.261 -42.3286 -221.113 -26.598 -125.204 123.111 PRESSAVG: 4010000 10.6271 6.77302 23.9361 6.77304 -8.00492 32.5227 23.9361 32.5227 6.1155 GPRESSAVG: 4010000 10.5522 6.52776 24.1024 6.98097 -8.07225 32.2438 24.2765 32.4438 6.17124 TIMING: 4010000 CPU: 10559.4, 0.00259968/step Wall: 10559.4, 0.00259968/step, 4.32558 hours remaining, 211.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4010000 643.9683 1890.2627 1856.1524 102.2644 -213482.5981 18443.3523 0.0000 0.0000 34453.3361 -156093.2619 298.2652 -190546.5980 -155998.3457 298.8568 10.3109 41.5792 561240.9497 2.9126 2.8837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4010000 WRITING VELOCITIES TO RESTART FILE AT STEP 4010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4011000 -117.471 -139.26 -66.1495 -139.26 50.5375 209.216 -66.1517 209.216 5.85765 GPRESSURE: 4011000 -94.1462 -107.962 -38.2079 -217.659 114.134 289.07 -93.8376 217.471 23.664 PRESSAVG: 4011000 -26.8896 -17.9552 5.44973 -17.9551 19.7597 -9.04301 5.44975 -9.04303 -0.618285 GPRESSAVG: 4011000 -26.6583 -17.8352 5.04156 -17.7411 19.286 -9.28553 5.58713 -8.8696 -0.386958 TIMING: 4011000 CPU: 10562, 0.00258943/step Wall: 10562, 0.00258943/step, 4.30781 hours remaining, 211.472656 MB of memory in use. ENERGY: 4011000 648.4915 1853.9579 1853.8726 110.7423 -212768.9070 18105.3445 0.0000 0.0000 34458.2003 -155738.2978 298.3073 -190196.4982 -155641.9172 298.2570 -20.3585 14.5506 560345.6683 -2.5827 -2.5864 PRESSURE: 4012000 153.775 -137.894 26.1158 -137.895 -316.682 -43.3663 26.1164 -43.3665 -82.1031 GPRESSURE: 4012000 197.241 -144.927 -40.0299 -171.243 -243.246 -59.3765 -14.6127 -21.2253 -91.3231 PRESSAVG: 4012000 1.02548 -22.4796 21.0435 -22.4795 -4.21866 6.12292 21.0435 6.1229 11.6738 GPRESSAVG: 4012000 1.17876 -22.7383 21.1069 -22.3305 -4.05821 6.46697 20.5213 5.63676 11.4549 TIMING: 4012000 CPU: 10564.6, 0.00258298/step Wall: 10564.6, 0.00258298/step, 4.29636 hours remaining, 211.472656 MB of memory in use. ENERGY: 4012000 658.1067 1894.9273 1822.7029 105.2233 -213114.3592 18125.9725 0.0000 0.0000 34582.2184 -155925.2081 299.3809 -190507.4266 -155829.4875 298.7427 -81.6703 -45.7760 561063.9275 2.8269 2.8585 LDB: ============= START OF LOAD BALANCING ============== 10568.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10568.8 LDB: =============== DONE WITH MIGRATION ================ 10568.8 LDB: ============= START OF LOAD BALANCING ============== 10569 LDB: Largest compute 5797 load 0.024328 is 20.2% of average load 0.120295 LDB: Average compute 0.001356 is 1.1% of average load 0.120295 LDB: TIME 10569 LOAD: AVG 0.120295 MAX 0.163568 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 10569 LOAD: AVG 0.120295 MAX 0.163568 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: TIME 10569 LOAD: AVG 0.120295 MAX 0.163568 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: ============== END OF LOAD BALANCING =============== 10569 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10569 PRESSURE: 4013000 -72.8071 -88.516 -57.6634 -88.5158 -95.1433 -36.9344 -57.6624 -36.9347 44.556 GPRESSURE: 4013000 -86.2887 -89.6605 -27.466 -50.3372 -20.5784 19.0198 -57.0897 -21.8239 71.6979 PRESSAVG: 4013000 3.68673 25.544 5.56552 25.544 19.7188 18.3175 5.56547 18.3175 -9.29242 GPRESSAVG: 4013000 3.42719 25.6352 5.38201 24.9569 19.8776 18.2759 5.288 18.7062 -9.18886 TIMING: 4013000 CPU: 10567.2, 0.00260557/step Wall: 10567.2, 0.00260557/step, 4.33322 hours remaining, 212.421875 MB of memory in use. ENERGY: 4013000 596.0459 1869.6432 1846.2333 101.6877 -212611.1206 17988.0123 0.0000 0.0000 34274.5781 -155934.9201 296.7177 -190209.4982 -155849.4172 298.5118 -41.1315 -11.7231 562183.6183 4.7044 4.7053 PRESSURE: 4014000 341.895 40.635 -115.48 40.6348 204.749 -64.4651 -115.479 -64.4647 285.015 GPRESSURE: 4014000 351.19 62.352 -153.945 54.8451 273.433 -30.4951 -44.2706 -129.262 305.78 PRESSAVG: 4014000 -11.9525 9.12632 -8.21944 9.12635 -1.06119 26.1321 -8.21943 26.1322 17.3287 GPRESSAVG: 4014000 -12.0103 9.3272 -8.41486 9.20386 -1.05971 25.9468 -7.76478 26.1998 17.2986 TIMING: 4014000 CPU: 10569.8, 0.00258892/step Wall: 10569.8, 0.00258892/step, 4.30481 hours remaining, 212.421875 MB of memory in use. ENERGY: 4014000 630.7729 1864.0231 1852.4079 110.8746 -213313.7600 18601.1666 0.0000 0.0000 34544.4015 -155710.1133 299.0535 -190254.5148 -155609.8474 298.3929 277.2196 310.1346 561013.1258 1.4383 1.4095 PRESSURE: 4015000 -69.6932 15.0955 156.632 15.0956 -98.9733 38.2264 156.633 38.2241 -58.4397 GPRESSURE: 4015000 -59.9419 28.054 199.429 16.0398 -33.4777 68.4726 65.8724 -48.9166 -26.9461 PRESSAVG: 4015000 6.25311 -9.56085 -19.3922 -9.56091 -28.8812 -13.0004 -19.3922 -13.0004 3.82037 GPRESSAVG: 4015000 6.0672 -10.0574 -19.1465 -9.33698 -29.0586 -12.5476 -19.2095 -13.1049 4.19001 TIMING: 4015000 CPU: 10572.4, 0.00259341/step Wall: 10572.4, 0.00259341/step, 4.31155 hours remaining, 212.421875 MB of memory in use. ENERGY: 4015000 631.5329 1854.9381 1836.9506 94.9359 -212696.7939 18078.2348 0.0000 0.0000 34330.2621 -155869.9395 297.1997 -190200.2016 -155778.9526 298.7318 -75.7020 -40.1219 564979.8152 -6.2692 -6.2671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4015000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4015000 WRITING COORDINATES TO RESTART FILE AT STEP 4015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4016000 136.865 -141.504 118.151 -141.504 79.8274 38.7133 118.15 38.7138 -197.697 GPRESSURE: 4016000 179.983 -117.966 65.4817 -117.922 145.687 103.71 52.8514 -127.094 -199.66 PRESSAVG: 4016000 2.53077 26.8071 27.1399 26.8071 1.44736 -15.3653 27.14 -15.3652 3.70719 GPRESSAVG: 4016000 2.37398 26.7974 27.2338 26.6526 1.93191 -15.7304 26.9838 -15.8285 3.38989 TIMING: 4016000 CPU: 10575.4, 0.00297518/step Wall: 10575.4, 0.00297518/step, 4.94541 hours remaining, 212.421875 MB of memory in use. ENERGY: 4016000 611.3190 1882.8302 1860.2698 109.5913 -213182.7851 18284.7128 0.0000 0.0000 34239.6953 -156194.3667 296.4157 -190434.0620 -156097.4939 298.1474 6.3318 42.0031 562513.5888 2.5618 2.5653 LDB: ============= START OF LOAD BALANCING ============== 10579.5 LDB: ============== END OF LOAD BALANCING =============== 10579.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10579.5 LDB: ============= START OF LOAD BALANCING ============== 10579.8 LDB: Largest compute 5797 load 0.024320 is 20.2% of average load 0.120213 LDB: Average compute 0.001358 is 1.1% of average load 0.120213 LDB: TIME 10579.8 LOAD: AVG 0.120213 MAX 0.166494 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.965 MB LDB: TIME 10579.8 LOAD: AVG 0.120213 MAX 0.166494 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 10579.8 LOAD: AVG 0.120213 MAX 0.166494 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: ============== END OF LOAD BALANCING =============== 10579.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10579.8 PRESSURE: 4017000 -131.036 -59.0623 -101.092 -59.0615 -1.01519 -51.5416 -101.093 -51.5421 279.394 GPRESSURE: 4017000 -135.335 2.52716 -42.4238 -75.5152 48.2204 -146.177 -112.566 -38.2376 344.39 PRESSAVG: 4017000 -3.70987 -18.2621 -6.78648 -18.2622 -14.4268 10.7166 -6.78646 10.7165 7.4646 GPRESSAVG: 4017000 -3.7843 -18.4099 -6.95697 -18.2915 -14.6445 10.9848 -6.88335 10.6332 7.65167 TIMING: 4017000 CPU: 10578, 0.00260827/step Wall: 10578, 0.00260827/step, 4.3348 hours remaining, 213.496094 MB of memory in use. ENERGY: 4017000 674.8160 1865.4809 1831.9164 115.2481 -213606.3220 18375.7634 0.0000 0.0000 34767.6587 -155975.4385 300.9863 -190743.0972 -155877.7592 298.3990 49.1144 85.7587 559653.7525 -3.5573 -3.5924 PRESSURE: 4018000 -41.3648 -69.0131 93.1844 -69.0133 170.329 -81.8913 93.1844 -81.8909 -15.8971 GPRESSURE: 4018000 -41.162 -79.5104 18.3039 -7.90211 239.342 -106.336 147.144 -41.4221 1.74828 PRESSAVG: 4018000 9.01406 -31.8401 -17.4769 -31.8401 -9.3615 17.5932 -17.4769 17.5932 1.8526 GPRESSAVG: 4018000 9.0677 -31.5318 -17.638 -32.0023 -9.359 17.8431 -17.1438 17.8449 1.91602 TIMING: 4018000 CPU: 10580.6, 0.00259159/step Wall: 10580.6, 0.00259159/step, 4.30636 hours remaining, 213.699219 MB of memory in use. ENERGY: 4018000 609.0366 1894.3148 1840.5035 101.4022 -213290.3962 18266.1316 0.0000 0.0000 34500.4595 -156078.5481 298.6731 -190579.0076 -155985.1118 298.6501 37.6891 66.6427 561860.6459 0.5017 0.5416 PRESSURE: 4019000 -47.1343 -60.8294 -93.9254 -60.8271 -45.0167 40.28 -93.9255 40.2807 -331.235 GPRESSURE: 4019000 -58.2573 -35.3891 -82.0285 -125.672 29.4355 51.4809 -204.165 56.1897 -307.226 PRESSAVG: 4019000 16.0444 -20.9672 -3.39509 -20.9672 -13.6647 -9.55894 -3.39508 -9.55891 -5.70357 GPRESSAVG: 4019000 16.1864 -21.0469 -2.94703 -21.139 -13.7459 -10.1474 -3.85925 -9.12982 -5.85164 TIMING: 4019000 CPU: 10583.2, 0.00259203/step Wall: 10583.2, 0.00259203/step, 4.30636 hours remaining, 213.699219 MB of memory in use. ENERGY: 4019000 621.2712 1868.5182 1844.2040 114.0933 -212621.5776 17896.6653 0.0000 0.0000 34273.6261 -156003.1995 296.7094 -190276.8256 -155904.4217 298.4006 -141.1288 -112.0160 563317.2740 -1.1079 -1.1370 PRESSURE: 4020000 -69.5464 -97.6232 35.2272 -97.6238 -121.659 2.68662 35.2268 2.68599 -16.5368 GPRESSURE: 4020000 -22.8961 -112.446 33.2316 -164.785 -56.9275 8.97699 -45.7306 -3.45367 -21.9288 PRESSAVG: 4020000 -10.2371 6.22316 0.780578 6.22314 -11.0817 -6.31239 0.780573 -6.31237 -7.02348 GPRESSAVG: 4020000 -10.3102 6.19958 0.762776 6.41701 -10.9815 -6.26756 0.813345 -6.50009 -7.0204 TIMING: 4020000 CPU: 10585.8, 0.00258896/step Wall: 10585.8, 0.00258896/step, 4.30055 hours remaining, 213.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4020000 604.9971 1896.1093 1853.1350 103.3828 -212509.6172 17916.8627 0.0000 0.0000 34766.6680 -155368.4623 300.9777 -190135.1303 -155268.4310 299.6727 -69.2473 -33.9175 561757.0841 -9.4474 -9.4374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4020000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4020000 WRITING COORDINATES TO RESTART FILE AT STEP 4020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10589.9 LDB: ============== END OF LOAD BALANCING =============== 10589.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10589.9 LDB: ============= START OF LOAD BALANCING ============== 10590.2 LDB: Largest compute 5797 load 0.023911 is 19.9% of average load 0.120371 LDB: Average compute 0.001354 is 1.1% of average load 0.120371 LDB: TIME 10590.2 LOAD: AVG 0.120371 MAX 0.166739 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 10590.2 LOAD: AVG 0.120371 MAX 0.166739 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 10590.2 LOAD: AVG 0.120371 MAX 0.166739 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: ============== END OF LOAD BALANCING =============== 10590.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10590.2 PRESSURE: 4021000 -65.822 -200.148 80.6824 -200.149 298.9 68.8436 80.6812 68.8427 220.38 GPRESSURE: 4021000 -14.4653 -176.833 -18.9233 -133.672 331.159 2.66016 76.6684 85.8209 247.691 PRESSAVG: 4021000 -23.3192 -10.7355 0.340235 -10.7355 -33.9546 21.0485 0.340254 21.0485 29.7089 GPRESSAVG: 4021000 -23.1506 -10.509 -0.110357 -10.5615 -34.2519 21.3581 0.612695 20.8395 29.9297 TIMING: 4021000 CPU: 10588.4, 0.00262245/step Wall: 10588.4, 0.00262245/step, 4.35545 hours remaining, 210.554688 MB of memory in use. ENERGY: 4021000 668.1922 1790.9603 1863.6021 106.7797 -213079.3006 18423.1196 0.0000 0.0000 34552.5162 -155674.1304 299.1238 -190226.6466 -155580.0109 300.3102 151.1526 188.1283 561660.9002 -9.1883 -9.1576 PRESSURE: 4022000 -90.5503 40.6361 26.9475 40.6353 147.458 87.1187 26.9472 87.117 99.5866 GPRESSURE: 4022000 -38.7454 -1.30163 -3.684 68.7992 138.74 129.499 -14.7716 39.5186 173.845 PRESSAVG: 4022000 -38.7389 3.05283 24.837 3.05287 1.77251 -24.8515 24.8371 -24.8515 31.4471 GPRESSAVG: 4022000 -38.7478 2.82285 25.0028 2.96723 1.82347 -25.2469 25.0887 -25.1082 31.4655 TIMING: 4022000 CPU: 10591, 0.00259155/step Wall: 10591, 0.00259155/step, 4.30341 hours remaining, 210.554688 MB of memory in use. ENERGY: 4022000 646.9074 1852.1157 1857.0591 113.1109 -213031.3567 18292.5353 0.0000 0.0000 34527.4014 -155742.2269 298.9064 -190269.6283 -155650.8126 299.5024 52.1646 91.2800 560924.1688 -1.8398 -1.8196 PRESSURE: 4023000 -185.691 -145.218 -32.3607 -145.219 73.7551 -19.157 -32.3602 -19.1557 -93.4016 GPRESSURE: 4023000 -104.526 -107.923 13.0433 -96.1161 76.4318 27.7482 -92.8915 -19.3772 -98.6947 PRESSAVG: 4023000 1.21034 13.7847 2.32993 13.7847 -24.8185 -27.5644 2.32993 -27.5644 21.6898 GPRESSAVG: 4023000 1.38313 13.9372 2.43975 13.8116 -24.8053 -27.5658 1.96485 -27.2934 21.7986 TIMING: 4023000 CPU: 10593.6, 0.00259005/step Wall: 10593.6, 0.00259005/step, 4.3002 hours remaining, 210.554688 MB of memory in use. ENERGY: 4023000 640.6799 1889.6124 1827.7217 109.5100 -212512.5973 18165.4221 0.0000 0.0000 34599.3622 -155280.2891 299.5293 -189879.6513 -155191.5459 299.9677 -68.4459 -42.2630 564933.9436 -0.6395 -0.5412 PRESSURE: 4024000 -374.538 33.3135 -70.6647 33.3143 4.22674 -51.1637 -70.6648 -51.1634 179.54 GPRESSURE: 4024000 -340.873 96.4426 -41.3084 19.8981 20.0829 -117.953 -23.4141 -11.1165 230.262 PRESSAVG: 4024000 -1.84242 5.35842 26.3739 5.35843 23.7332 -9.81657 26.3739 -9.81658 -27.7437 GPRESSAVG: 4024000 -1.86059 5.29156 26.3771 5.16787 24.1413 -9.91342 25.9886 -9.88828 -27.9862 TIMING: 4024000 CPU: 10596.2, 0.00259691/step Wall: 10596.2, 0.00259691/step, 4.31087 hours remaining, 210.554688 MB of memory in use. ENERGY: 4024000 664.7529 1865.7366 1829.8014 104.6681 -212549.7500 17975.3127 0.0000 0.0000 34585.5656 -155523.9127 299.4099 -190109.4783 -155436.0969 300.3463 -63.5905 -30.1760 562647.4698 -1.9510 -1.9018 LDB: ============= START OF LOAD BALANCING ============== 10600.3 LDB: ============== END OF LOAD BALANCING =============== 10600.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10600.3 LDB: ============= START OF LOAD BALANCING ============== 10600.6 LDB: Largest compute 5798 load 0.024353 is 20.2% of average load 0.120357 LDB: Average compute 0.001356 is 1.1% of average load 0.120357 LDB: TIME 10600.6 LOAD: AVG 0.120357 MAX 0.165566 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.512 MB LDB: TIME 10600.6 LOAD: AVG 0.120357 MAX 0.165566 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 10600.6 LOAD: AVG 0.120357 MAX 0.165566 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10600.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10600.6 PRESSURE: 4025000 104.417 69.263 55.502 69.263 -76.8608 -12.4338 55.5024 -12.4305 -193.714 GPRESSURE: 4025000 118.509 81.8291 132.943 33.6136 -62.8643 38.3911 37.1497 -69.6772 -136.182 PRESSAVG: 4025000 -20.8413 -5.10844 10.8673 -5.10846 34.8568 -4.3537 10.8673 -4.35373 -13.6626 GPRESSAVG: 4025000 -21.0045 -5.38465 10.7251 -4.61389 34.8187 -4.47838 10.9391 -4.32144 -13.4189 TIMING: 4025000 CPU: 10598.8, 0.0026157/step Wall: 10598.8, 0.0026157/step, 4.34133 hours remaining, 213.128906 MB of memory in use. ENERGY: 4025000 631.5778 1890.9308 1887.1008 98.5000 -212621.0782 18068.6784 0.0000 0.0000 34847.2928 -155196.9977 301.6757 -190044.2904 -155105.0159 300.3513 -55.3859 -26.8459 562172.5599 0.1176 0.1318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4025000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4025000 WRITING COORDINATES TO RESTART FILE AT STEP 4025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4026000 44.7988 20.4514 -103.146 20.4518 -94.6724 -32.0415 -103.146 -32.0428 -155.857 GPRESSURE: 4026000 102.427 -160.331 -68.1695 112.94 -34.6902 -20.7334 -156.644 -162.205 -169.701 PRESSAVG: 4026000 -11.2818 14.6034 -5.46923 14.6034 16.2101 -23.1033 -5.46921 -23.1033 4.97798 GPRESSAVG: 4026000 -11.4239 14.9363 -5.04552 13.9501 16.2352 -23.5246 -5.61219 -23.1587 5.06312 TIMING: 4026000 CPU: 10601.7, 0.00295866/step Wall: 10601.7, 0.00295866/step, 4.90973 hours remaining, 213.328125 MB of memory in use. ENERGY: 4026000 627.4218 1874.7817 1823.2352 105.3171 -212084.4181 17859.0246 0.0000 0.0000 34575.5842 -155219.0534 299.3235 -189794.6376 -155120.9891 300.3483 -68.5769 -33.9880 562148.0488 3.3021 3.2915 PRESSURE: 4027000 61.1764 20.9001 -92.88 20.9006 222.778 91.7716 -92.8803 91.7721 197.666 GPRESSURE: 4027000 73.1068 -10.5054 -129.113 55.2342 249.48 70.7934 -38.6866 115.556 271.894 PRESSAVG: 4027000 2.44873 12.4395 -22.3073 12.4395 22.3382 -25.5091 -22.3073 -25.5091 -4.51636 GPRESSAVG: 4027000 2.53829 12.0876 -22.4778 12.9552 22.4993 -25.4477 -22.0177 -25.5589 -4.94814 TIMING: 4027000 CPU: 10604.3, 0.00260069/step Wall: 10604.3, 0.00260069/step, 4.31497 hours remaining, 213.328125 MB of memory in use. ENERGY: 4027000 660.5772 1862.8110 1845.5720 102.2279 -212841.5727 18397.6960 0.0000 0.0000 34586.8154 -155385.8732 299.4207 -189972.6885 -155290.8422 301.1140 160.5400 198.1606 561745.3483 6.7569 6.6965 PRESSURE: 4028000 2.3221 -77.0945 -111.013 -77.0948 -87.9381 -40.5569 -111.012 -40.5579 -46.0004 GPRESSURE: 4028000 50.86 -27.1613 -234.702 -114.062 -59.1734 -17.3945 -89.8832 -162.739 -30.7765 PRESSAVG: 4028000 -2.22148 -18.8367 -31.6179 -18.8367 9.79753 6.62354 -31.6179 6.62355 -0.921783 GPRESSAVG: 4028000 -1.96964 -18.6625 -31.2839 -19.1361 9.22499 6.79174 -31.5449 6.34453 -0.831449 TIMING: 4028000 CPU: 10606.9, 0.00260094/step Wall: 10606.9, 0.00260094/step, 4.31468 hours remaining, 213.328125 MB of memory in use. ENERGY: 4028000 667.4064 1858.6039 1841.8672 103.3407 -212879.2126 18099.4951 0.0000 0.0000 34507.7306 -155800.7687 298.7361 -190308.4993 -155702.0727 299.8415 -43.8721 -13.0300 562490.9355 2.2181 2.1413 LDB: ============= START OF LOAD BALANCING ============== 10611.1 LDB: ============== END OF LOAD BALANCING =============== 10611.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10611.1 LDB: ============= START OF LOAD BALANCING ============== 10611.3 LDB: Largest compute 5797 load 0.023964 is 19.9% of average load 0.120267 LDB: Average compute 0.001361 is 1.1% of average load 0.120267 LDB: TIME 10611.3 LOAD: AVG 0.120267 MAX 0.167178 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.93 MB LDB: TIME 10611.3 LOAD: AVG 0.120267 MAX 0.167178 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 10611.3 LOAD: AVG 0.120267 MAX 0.167178 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10611.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10611.4 PRESSURE: 4029000 228.009 -59.3159 -26.7692 -59.3165 38.3533 -22.6196 -26.7695 -22.6201 230.743 GPRESSURE: 4029000 200.038 -41.2052 15.0763 -32.0231 80.9559 -18.3866 -125.429 -13.5688 302.862 PRESSAVG: 4029000 17.9055 6.98021 6.71544 6.98018 -7.51904 -33.3892 6.71544 -33.3892 -23.8092 GPRESSAVG: 4029000 17.837 6.97212 5.67031 7.14371 -7.30695 -33.4658 6.81073 -33.232 -23.9805 TIMING: 4029000 CPU: 10609.6, 0.00261489/step Wall: 10609.6, 0.00261489/step, 4.33709 hours remaining, 213.769531 MB of memory in use. ENERGY: 4029000 631.4048 1863.5716 1841.0328 104.9416 -213074.9231 18407.5067 0.0000 0.0000 34537.2525 -155689.2131 298.9916 -190226.4656 -155593.5549 298.8453 165.7017 194.6186 561383.9690 -4.4742 -4.4835 PRESSURE: 4030000 -289.7 -75.7454 -24.52 -75.7462 -202.811 81.9136 -24.5209 81.9143 -346.521 GPRESSURE: 4030000 -290.793 -56.2552 6.73169 -65.9841 -198.914 135.794 -120.782 72.0336 -260.529 PRESSAVG: 4030000 3.95703 -7.85741 8.29423 -7.85741 -24.0535 -8.96629 8.29422 -8.96631 29.9466 GPRESSAVG: 4030000 3.96411 -7.81292 8.67362 -7.9086 -23.9504 -9.04017 8.26232 -8.78531 29.8087 TIMING: 4030000 CPU: 10612.2, 0.00260771/step Wall: 10612.2, 0.00260771/step, 4.32445 hours remaining, 213.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4030000 627.6641 1849.1600 1865.1654 112.4536 -212619.4994 17945.3877 0.0000 0.0000 34417.5552 -155802.1134 297.9554 -190219.6686 -155700.7067 299.0431 -279.6773 -250.0786 564999.5108 3.2834 3.2741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4030000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4030000 WRITING COORDINATES TO RESTART FILE AT STEP 4030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4031000 50.6482 -99.9689 -53.0003 -99.9693 -128.935 138.731 -53.0014 138.73 -167.224 GPRESSURE: 4031000 66.3029 -18.0679 -29.121 -151.952 -73.418 181.507 -39.9689 123.209 -139.561 PRESSAVG: 4031000 -3.98459 0.190469 0.0244554 0.19052 5.72034 -17.2351 0.024465 -17.2351 -2.16893 GPRESSAVG: 4031000 -3.95971 -0.0592279 0.159995 0.054889 5.57129 -17.4085 -0.0809525 -16.7618 -2.03171 TIMING: 4031000 CPU: 10614.8, 0.00267802/step Wall: 10614.8, 0.00267802/step, 4.44031 hours remaining, 213.972656 MB of memory in use. ENERGY: 4031000 641.9699 1888.5260 1864.5093 106.1869 -212839.5596 17999.9417 0.0000 0.0000 34682.5763 -155655.8494 300.2497 -190338.4257 -155564.9068 298.5382 -81.8369 -48.8921 562101.3608 -0.1444 -0.1400 PRESSURE: 4032000 -121.023 81.8574 126.919 81.8566 174.661 71.1724 126.919 71.1727 -8.82612 GPRESSURE: 4032000 -56.7475 77.8062 170.255 -19.3385 208.689 67.0673 100.083 66.3133 1.20762 PRESSAVG: 4032000 1.78404 33.7731 -6.37009 33.7731 6.93934 4.97886 -6.3701 4.97888 -11.0205 GPRESSAVG: 4032000 1.82327 33.9313 -6.1858 33.9655 6.88423 4.9472 -6.066 4.73059 -11.0133 TIMING: 4032000 CPU: 10617.4, 0.00260051/step Wall: 10617.4, 0.00260051/step, 4.31106 hours remaining, 213.972656 MB of memory in use. ENERGY: 4032000 646.4448 1896.1433 1857.6083 107.0087 -212985.5241 18192.9142 0.0000 0.0000 34504.8074 -155780.5973 298.7108 -190285.4048 -155685.1118 299.0376 14.9371 51.0496 562694.1704 -0.7657 -0.7686 LDB: ============= START OF LOAD BALANCING ============== 10621.6 LDB: ============== END OF LOAD BALANCING =============== 10621.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10621.6 LDB: ============= START OF LOAD BALANCING ============== 10621.8 LDB: Largest compute 5797 load 0.025046 is 20.8% of average load 0.120283 LDB: Average compute 0.001360 is 1.1% of average load 0.120283 LDB: TIME 10621.9 LOAD: AVG 0.120283 MAX 0.163449 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.973 MB LDB: TIME 10621.9 LOAD: AVG 0.120283 MAX 0.163449 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.977 MB LDB: TIME 10621.9 LOAD: AVG 0.120283 MAX 0.163449 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.977 MB LDB: ============== END OF LOAD BALANCING =============== 10621.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10621.9 PRESSURE: 4033000 -245.293 -20.0199 -118.294 -20.0195 -55.0785 44.531 -118.293 44.5296 -186.927 GPRESSURE: 4033000 -143.278 7.97249 -144.667 -115.509 -60.602 -59.6628 -74.6511 127.416 -190.475 PRESSAVG: 4033000 -6.55848 17.1436 -17.8339 17.1436 20.1658 -27.4424 -17.8339 -27.4424 -21.5994 GPRESSAVG: 4033000 -6.80947 16.8895 -18.2634 16.895 19.9922 -27.1679 -17.8556 -27.5553 -21.4552 TIMING: 4033000 CPU: 10620.1, 0.00262073/step Wall: 10620.1, 0.00262073/step, 4.34385 hours remaining, 211.781250 MB of memory in use. ENERGY: 4033000 635.3813 1894.4755 1868.9780 115.8674 -212905.1073 17930.0395 0.0000 0.0000 34661.6806 -155798.6852 300.0688 -190460.3657 -155697.9327 299.2420 -162.4325 -131.4517 562844.0318 -2.6640 -2.7575 PRESSURE: 4034000 179.458 17.6924 -18.0033 17.6919 179.007 24.4648 -18.0031 24.4644 157.007 GPRESSURE: 4034000 145.343 -22.6412 -114.121 79.4263 240.583 90.2313 47.0061 -99.1286 230.838 PRESSAVG: 4034000 -2.78654 8.4784 17.9659 8.47835 -7.24541 -20.3903 17.9658 -20.3903 4.58667 GPRESSAVG: 4034000 -2.5996 8.32846 18.0161 9.05647 -6.92405 -20.7084 18.1852 -20.5478 4.29514 TIMING: 4034000 CPU: 10622.7, 0.00260831/step Wall: 10622.7, 0.00260831/step, 4.32254 hours remaining, 211.984375 MB of memory in use. ENERGY: 4034000 642.9380 1935.1360 1870.3561 102.8844 -213283.3762 18597.5072 0.0000 0.0000 34612.9524 -155521.6019 299.6470 -190134.5544 -155429.3528 299.6548 171.8239 205.5880 561871.9410 -1.8151 -1.7428 PRESSURE: 4035000 94.0416 -17.9282 -24.3561 -17.9267 162.437 -6.98999 -24.3561 -6.98906 -67.0962 GPRESSURE: 4035000 158.871 53.0578 25.9712 -102.097 163.814 -14.4033 13.7973 24.392 -26.7135 PRESSAVG: 4035000 -11.4604 13.0364 -9.69254 13.0364 18.7457 -2.56867 -9.69252 -2.56862 -18.7901 GPRESSAVG: 4035000 -11.4977 13.1825 -9.6204 12.6598 18.638 -1.8998 -9.67061 -3.03419 -18.6546 TIMING: 4035000 CPU: 10625.3, 0.00261069/step Wall: 10625.3, 0.00261069/step, 4.32577 hours remaining, 211.984375 MB of memory in use. ENERGY: 4035000 619.2673 1943.1063 1829.4362 100.5768 -212939.1187 18158.2267 0.0000 0.0000 34858.5997 -155429.9058 301.7736 -190288.5055 -155341.1389 299.9440 63.1273 98.6572 560888.3081 -3.8349 -3.8381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4035000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4035000 WRITING COORDINATES TO RESTART FILE AT STEP 4035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4036000 -100.824 23.8282 -46.3286 23.8298 -32.9075 -105.209 -46.3287 -105.209 49.1205 GPRESSURE: 4036000 -105.154 13.3222 14.8631 -64.7792 24.8197 -143.525 31.6634 -111.317 95.8377 PRESSAVG: 4036000 -63.04 19.2583 20.7733 19.2583 44.6346 -28.3261 20.7733 -28.3261 12.7565 GPRESSAVG: 4036000 -63.1051 19.0494 20.7985 19.1774 44.6035 -28.9458 20.5162 -27.5006 12.6097 TIMING: 4036000 CPU: 10627.9, 0.00261882/step Wall: 10627.9, 0.00261882/step, 4.3385 hours remaining, 211.984375 MB of memory in use. ENERGY: 4036000 665.2160 1868.8870 1867.0913 110.4656 -212813.0002 18043.9694 0.0000 0.0000 34748.4774 -155508.8934 300.8202 -190257.3709 -155409.1879 300.2514 -28.2037 5.1676 561909.1427 -1.8830 -1.9640 LDB: ============= START OF LOAD BALANCING ============== 10632 LDB: ============== END OF LOAD BALANCING =============== 10632 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10632 LDB: ============= START OF LOAD BALANCING ============== 10632.3 LDB: Largest compute 5798 load 0.024497 is 20.4% of average load 0.120300 LDB: Average compute 0.001356 is 1.1% of average load 0.120300 LDB: TIME 10632.3 LOAD: AVG 0.1203 MAX 0.16733 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 10632.3 LOAD: AVG 0.1203 MAX 0.16733 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 10632.3 LOAD: AVG 0.1203 MAX 0.16733 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10632.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10632.3 PRESSURE: 4037000 -80.0131 -34.2637 -63.6068 -34.2635 332.602 49.8096 -63.6071 49.8087 94.5293 GPRESSURE: 4037000 -63.8124 -40.6902 -25.3854 19.2389 322.706 124.97 -65.5309 20.1612 191.906 PRESSAVG: 4037000 -47.5907 24.7821 28.3198 24.7821 25.447 22.885 28.3198 22.885 27.1326 GPRESSAVG: 4037000 -47.6425 24.6678 28.068 25.1499 24.9851 22.875 28.6141 22.9858 27.3354 TIMING: 4037000 CPU: 10630.5, 0.00262405/step Wall: 10630.5, 0.00262405/step, 4.34645 hours remaining, 210.046875 MB of memory in use. ENERGY: 4037000 629.9373 1873.7769 1859.3342 101.6110 -212995.1861 18378.8603 0.0000 0.0000 34513.0208 -155638.6457 298.7819 -190151.6665 -155547.0137 299.5269 115.7060 150.2666 563510.9865 1.6630 1.5593 PRESSURE: 4038000 29.7886 51.9441 22.3953 51.9447 -355.246 -28.5678 22.3937 -28.5664 -214.506 GPRESSURE: 4038000 45.7152 19.6883 -17.7732 64.4494 -294.37 -12.1017 42.4384 -46.5928 -186.786 PRESSAVG: 4038000 -8.40134 -7.37297 2.67798 -7.37297 -1.44576 16.0286 2.67801 16.0285 -2.29574 GPRESSAVG: 4038000 -8.71915 -7.26736 2.89037 -7.36127 -1.02493 15.7213 2.60872 15.9425 -2.53716 TIMING: 4038000 CPU: 10633.1, 0.00260734/step Wall: 10633.1, 0.00260734/step, 4.31805 hours remaining, 210.046875 MB of memory in use. ENERGY: 4038000 658.8184 1907.4830 1842.6616 100.4649 -212634.6933 18015.5222 0.0000 0.0000 34187.2193 -155922.5239 295.9614 -190109.7432 -155822.5861 298.9765 -179.9876 -145.1469 564456.4306 -4.0476 -4.0937 PRESSURE: 4039000 -344.675 -28.447 73.5165 -28.4484 -262.111 -85.0372 73.5157 -85.038 -167.571 GPRESSURE: 4039000 -267.66 24.7164 56.2939 -52.3838 -228.479 -27.1594 50.2352 -100.882 -173.575 PRESSAVG: 4039000 -0.0371074 1.31443 -4.15012 1.31444 18.7589 30.9319 -4.15012 30.9319 -32.3704 GPRESSAVG: 4039000 0.11529 1.71961 -4.55136 1.45632 18.6825 31.3361 -4.06202 30.4115 -32.4291 TIMING: 4039000 CPU: 10635.7, 0.00260627/step Wall: 10635.7, 0.00260627/step, 4.31555 hours remaining, 210.046875 MB of memory in use. ENERGY: 4039000 630.5392 1858.6361 1860.6115 102.2887 -212567.4257 17770.9130 0.0000 0.0000 34655.5267 -155688.9105 300.0156 -190344.4372 -155595.9483 298.6241 -258.1192 -223.2381 563571.4288 -4.5495 -4.5438 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4040000 WRITING COORDINATES TO RESTART FILE AT STEP 4040000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4040000 -3.43962 -39.1318 68.2779 -39.1319 105.436 15.5394 68.278 15.5396 189.333 GPRESSURE: 4040000 39.9467 -22.4518 60.9829 -41.7985 133.657 2.03095 110.46 23.1568 205.808 PRESSAVG: 4040000 26.1985 -15.1721 -11.7361 -15.1721 9.77593 10.972 -11.7361 10.9719 -10.5051 GPRESSAVG: 4040000 26.246 -15.5402 -11.2199 -15.1874 9.71166 10.3037 -12.4055 11.3042 -10.4082 TIMING: 4040000 CPU: 10638.4, 0.00262564/step Wall: 10638.4, 0.00262564/step, 4.34689 hours remaining, 210.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4040000 635.8162 1948.2966 1841.0595 110.6332 -212805.8372 18243.1009 0.0000 0.0000 34488.8707 -155538.0601 298.5728 -190026.9308 -155445.4165 299.9522 97.1097 126.4705 561591.3139 8.4898 8.5165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4040000 WRITING VELOCITIES TO RESTART FILE AT STEP 4040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10642.5 LDB: ============== END OF LOAD BALANCING =============== 10642.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10642.5 LDB: ============= START OF LOAD BALANCING ============== 10642.8 LDB: Largest compute 5798 load 0.024152 is 20.1% of average load 0.120237 LDB: Average compute 0.001359 is 1.1% of average load 0.120237 LDB: TIME 10642.8 LOAD: AVG 0.120237 MAX 0.165897 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.844 MB LDB: TIME 10642.8 LOAD: AVG 0.120237 MAX 0.165897 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: TIME 10642.8 LOAD: AVG 0.120237 MAX 0.165897 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10642.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10642.8 PRESSURE: 4041000 -221.882 33.2883 88.9954 33.2877 -223.085 95.2253 88.994 95.2251 -186.117 GPRESSURE: 4041000 -224.628 37.743 70.2516 4.30709 -179.255 106.493 98.2058 44.7464 -122.941 PRESSAVG: 4041000 -28.8831 -2.24437 -10.2118 -2.24435 11.1758 -34.5361 -10.2117 -34.5361 12.1681 GPRESSAVG: 4041000 -29.2937 -2.46627 -10.3045 -1.97761 11.3101 -34.191 -9.5079 -34.3311 12.5487 TIMING: 4041000 CPU: 10641, 0.00263336/step Wall: 10641, 0.00263336/step, 4.35895 hours remaining, 211.199219 MB of memory in use. ENERGY: 4041000 654.4704 1894.1184 1859.4578 100.6205 -212744.3388 17969.5508 0.0000 0.0000 34612.5756 -155653.5453 299.6437 -190266.1209 -155561.4997 299.2668 -210.3616 -175.6081 563762.3369 -1.8464 -1.8116 PRESSURE: 4042000 84.9309 161.117 101.677 161.116 -180.66 -12.1736 101.678 -12.1724 100.12 GPRESSURE: 4042000 139.407 130.828 122.238 126.118 -105.205 60.5719 127.097 -28.2412 72.0587 PRESSAVG: 4042000 6.50007 17.1788 -7.74629 17.1788 -20.4467 7.82134 -7.7463 7.82133 11.9479 GPRESSAVG: 4042000 6.63043 17.432 -7.86971 17.1491 -20.4924 7.89966 -8.26308 7.89036 11.8221 TIMING: 4042000 CPU: 10643.6, 0.00259835/step Wall: 10643.6, 0.00259835/step, 4.30027 hours remaining, 211.199219 MB of memory in use. ENERGY: 4042000 624.8054 1930.0951 1820.6707 100.6037 -212830.2240 18155.4726 0.0000 0.0000 34557.8211 -155640.7555 299.1697 -190198.5766 -155547.0279 299.2881 1.4636 35.4203 561343.3785 -0.6662 -0.6800 PRESSURE: 4043000 -158.345 -102.102 111.667 -102.103 92.2839 -40.4424 111.667 -40.4415 178.938 GPRESSURE: 4043000 -137.941 -151.668 155.849 -91.3286 142.793 -72.9938 34.572 -28.4045 202.844 PRESSAVG: 4043000 16.1215 22.7106 -12.4078 22.7106 -40.2748 2.91806 -12.4078 2.91808 16.186 GPRESSAVG: 4043000 16.1542 23.044 -12.1805 22.2438 -40.0904 2.93723 -12.6777 2.5461 16.0968 TIMING: 4043000 CPU: 10646.2, 0.00260506/step Wall: 10646.2, 0.00260506/step, 4.31065 hours remaining, 211.199219 MB of memory in use. ENERGY: 4043000 628.8638 1923.4436 1860.9186 107.2436 -213199.2640 18299.0859 0.0000 0.0000 34453.2662 -155926.4423 298.2646 -190379.7085 -155826.5108 299.1737 37.6255 69.2320 561765.5573 -2.6557 -2.6131 PRESSURE: 4044000 -83.3127 -133.282 43.6647 -133.282 16.497 8.89547 43.6646 8.89586 90.5587 GPRESSURE: 4044000 -63.8859 -179.372 7.64054 -36.3555 89.3971 34.1856 2.51695 0.733996 96.5556 PRESSAVG: 4044000 -12.0546 -47.9625 -21.3 -47.9625 22.1466 36.472 -21.3 36.4719 4.25539 GPRESSAVG: 4044000 -11.928 -47.6992 -21.3937 -48.1922 22.2452 36.8312 -21.303 36.5591 4.22246 TIMING: 4044000 CPU: 10648.8, 0.00260216/step Wall: 10648.8, 0.00260216/step, 4.30513 hours remaining, 211.199219 MB of memory in use. ENERGY: 4044000 607.0378 1919.0777 1833.8033 117.3764 -213575.5236 18272.1332 0.0000 0.0000 34438.4234 -156387.6717 298.1361 -190826.0951 -156294.4548 298.1143 7.9143 40.6889 560297.2027 4.7825 4.8466 LDB: ============= START OF LOAD BALANCING ============== 10652.9 LDB: ============== END OF LOAD BALANCING =============== 10652.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10652.9 LDB: ============= START OF LOAD BALANCING ============== 10653.2 LDB: Largest compute 5797 load 0.024227 is 20.1% of average load 0.120308 LDB: Average compute 0.001362 is 1.1% of average load 0.120308 LDB: TIME 10653.2 LOAD: AVG 0.120308 MAX 0.165008 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.23 MB LDB: TIME 10653.2 LOAD: AVG 0.120308 MAX 0.165008 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 10653.2 LOAD: AVG 0.120308 MAX 0.165008 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10653.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10653.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4045000 WRITING COORDINATES TO RESTART FILE AT STEP 4045000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4045000 -64.0693 -14.0956 226.496 -14.096 -160.662 -3.67936 226.495 -3.67952 -94.4537 GPRESSURE: 4045000 -10.0769 -50.8519 232.974 -1.08539 -163.338 -58.8424 240.112 -8.6399 -54.8582 PRESSAVG: 4045000 -20.844 13.2854 -33.0422 13.2854 7.4748 3.41464 -33.0421 3.41467 9.70832 GPRESSAVG: 4045000 -20.7748 12.8171 -33.0107 13.6339 7.16978 2.9217 -32.5976 3.64485 9.85316 TIMING: 4045000 CPU: 10651.6, 0.00280364/step Wall: 10651.6, 0.00280364/step, 4.63769 hours remaining, 211.652344 MB of memory in use. ENERGY: 4045000 646.8785 1848.8494 1859.8324 110.8760 -213063.1066 18107.9961 0.0000 0.0000 34291.1252 -156197.5491 296.8609 -190488.6743 -156098.3774 297.3522 -106.3952 -76.0910 561657.4460 -1.2203 -1.2506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4045000 WRITING VELOCITIES TO RESTART FILE AT STEP 4045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4046000 -121.444 134.78 -9.96816 134.778 17.3878 13.1094 -9.96748 13.1095 -339.057 GPRESSURE: 4046000 -70.223 49.4199 -131.974 200.395 16.7847 19.4236 94.1004 27.2131 -286.815 PRESSAVG: 4046000 -16.4824 36.2548 -8.61114 36.2547 -1.6494 6.09552 -8.61111 6.09551 28.5933 GPRESSAVG: 4046000 -16.2638 36.5594 -8.6317 36.5753 -1.6027 6.33476 -8.2774 5.55997 28.5434 TIMING: 4046000 CPU: 10654.2, 0.00264463/step Wall: 10654.2, 0.00264463/step, 4.37393 hours remaining, 211.652344 MB of memory in use. ENERGY: 4046000 609.8804 1803.3103 1856.5805 100.4713 -212934.6706 18083.7302 0.0000 0.0000 34290.3148 -156190.3830 296.8539 -190480.6979 -156093.4424 297.5751 -147.7043 -113.4178 562759.1936 3.4872 3.5589 PRESSURE: 4047000 223.188 -39.8389 -4.21273 -39.8396 72.3767 -54.1533 -4.21299 -54.1542 47.3371 GPRESSURE: 4047000 277.202 -3.67159 56.4636 -32.9473 80.9256 -91.3852 -8.37866 -26.6931 94.114 PRESSAVG: 4047000 -5.03434 -19.8222 3.65858 -19.8221 13.3715 -23.8633 3.6586 -23.8633 -4.32075 GPRESSAVG: 4047000 -5.22978 -19.8163 3.84422 -20.4269 13.9637 -23.9235 3.33982 -23.2155 -4.58286 TIMING: 4047000 CPU: 10656.9, 0.00260384/step Wall: 10656.9, 0.00260384/step, 4.30575 hours remaining, 211.652344 MB of memory in use. ENERGY: 4047000 634.4962 1798.0731 1872.9222 102.1343 -213274.7661 18437.1318 0.0000 0.0000 34167.7767 -156262.2318 295.7931 -190430.0085 -156174.7234 297.0643 114.3007 150.7473 561246.8327 1.3388 1.3837 PRESSURE: 4048000 223.371 25.707 -27.1558 25.7056 -155.97 127.34 -27.1551 127.341 -188.585 GPRESSURE: 4048000 243.166 -82.1125 -74.4608 65.3473 -145.039 156.58 -27.2522 187.296 -118.609 PRESSAVG: 4048000 -1.78732 22.9597 -19.5677 22.9597 12.0015 -24.7555 -19.5677 -24.7555 -1.00647 GPRESSAVG: 4048000 -1.76707 22.3951 -19.6603 23.4636 12.1479 -24.8527 -19.2777 -24.7832 -0.992508 TIMING: 4048000 CPU: 10659.5, 0.00259962/step Wall: 10659.5, 0.00259962/step, 4.29805 hours remaining, 211.652344 MB of memory in use. ENERGY: 4048000 613.2907 1865.7680 1856.4252 102.3788 -213106.4272 18134.8917 0.0000 0.0000 34318.3214 -156215.3514 297.0963 -190533.6728 -156115.4864 297.8791 -40.3945 -6.8276 562100.4717 3.0692 3.1294 LDB: ============= START OF LOAD BALANCING ============== 10663.6 LDB: ============== END OF LOAD BALANCING =============== 10663.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10663.6 LDB: ============= START OF LOAD BALANCING ============== 10663.9 LDB: Largest compute 5797 load 0.024004 is 20.0% of average load 0.120315 LDB: Average compute 0.001359 is 1.1% of average load 0.120315 LDB: TIME 10663.9 LOAD: AVG 0.120315 MAX 0.164718 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 10663.9 LOAD: AVG 0.120315 MAX 0.164718 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 10663.9 LOAD: AVG 0.120315 MAX 0.164718 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: ============== END OF LOAD BALANCING =============== 10663.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10663.9 PRESSURE: 4049000 113.81 -89.8152 -147.972 -89.8147 86.1989 -127.976 -147.973 -127.977 -40.0511 GPRESSURE: 4049000 84.6488 -139.939 -202.303 -92.7787 141.835 -167.585 -99.9143 -24.1904 30.1541 PRESSAVG: 4049000 13.2257 -14.9577 -17.3212 -14.9577 8.08612 -11.2499 -17.3212 -11.2498 -23.9021 GPRESSAVG: 4049000 13.2557 -15.0814 -17.64 -14.9885 8.14579 -11.1634 -17.3615 -11.4678 -23.7838 TIMING: 4049000 CPU: 10662.1, 0.00262117/step Wall: 10662.1, 0.00262117/step, 4.33294 hours remaining, 210.046875 MB of memory in use. ENERGY: 4049000 613.5187 1870.3346 1863.7966 113.3822 -213949.3647 18530.7167 0.0000 0.0000 34590.6219 -156366.9940 299.4537 -190957.6159 -156269.5971 297.6997 53.3191 85.5460 560531.1619 -0.8634 -0.7941 PRESSURE: 4050000 -278.829 115.588 88.6057 115.588 -6.97172 -165.334 88.6057 -165.335 -193.698 GPRESSURE: 4050000 -238.618 89.3061 68.6677 114.786 19.2921 -168.171 -44.9951 -172.331 -176.671 PRESSAVG: 4050000 32.3937 4.35529 -1.06803 4.35526 -47.3049 -11.7837 -1.06801 -11.7837 -4.7431 GPRESSAVG: 4050000 32.6125 4.21572 -0.911003 4.4833 -47.1637 -11.4302 -1.2691 -12.1309 -5.16787 TIMING: 4050000 CPU: 10664.7, 0.00261297/step Wall: 10664.7, 0.00261297/step, 4.31866 hours remaining, 210.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4050000 634.0975 1850.5872 1847.3530 107.2396 -212753.0420 17941.6201 0.0000 0.0000 34675.7300 -155696.4146 300.1905 -190372.1446 -155598.6685 298.2093 -159.8331 -131.9990 562437.7342 -6.5514 -6.5730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4050000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4050000 WRITING COORDINATES TO RESTART FILE AT STEP 4050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4051000 166.209 -65.7869 34.3354 -65.7866 168.079 7.87828 34.3356 7.87827 -30.7344 GPRESSURE: 4051000 285.167 -82.1973 -3.84308 -36.7098 196.577 5.47049 137.754 40.8253 -79.1016 PRESSAVG: 4051000 26.7812 -14.975 17.9372 -14.975 2.91886 -40.2545 17.9372 -40.2545 -8.8742 GPRESSAVG: 4051000 26.3408 -14.4005 17.9165 -15.3977 2.67633 -40.2715 18.0911 -39.8881 -8.37011 TIMING: 4051000 CPU: 10667.4, 0.00272052/step Wall: 10667.4, 0.00272052/step, 4.49565 hours remaining, 210.046875 MB of memory in use. ENERGY: 4051000 615.7743 1906.6157 1856.2533 95.0091 -213007.9787 18210.0811 0.0000 0.0000 34527.6018 -155796.6435 298.9081 -190324.2453 -155703.1546 299.2313 101.1846 134.2142 561656.9460 6.9420 6.8823 PRESSURE: 4052000 35.638 -150.592 -83.0169 -150.592 143.137 44.8422 -83.0164 44.8413 264.103 GPRESSURE: 4052000 86.8879 -114.439 -39.8352 -101.946 172.496 19.5626 -179.779 56.6052 273.888 PRESSAVG: 4052000 -9.81551 -10.2778 -29.6146 -10.2778 20.6535 2.3559 -29.6146 2.35595 -4.89639 GPRESSAVG: 4052000 -9.20394 -10.3859 -29.7024 -10.4497 20.4108 2.61634 -29.7201 2.03072 -5.12458 TIMING: 4052000 CPU: 10670, 0.00260481/step Wall: 10670, 0.00260481/step, 4.30372 hours remaining, 210.046875 MB of memory in use. ENERGY: 4052000 657.0089 1837.4694 1861.8978 98.6103 -212915.4419 18260.1665 0.0000 0.0000 34571.9854 -155628.3036 299.2923 -190200.2890 -155526.1706 298.8245 147.6260 177.7571 561553.9583 1.9805 2.0274 LDB: ============= START OF LOAD BALANCING ============== 10674.2 LDB: ============== END OF LOAD BALANCING =============== 10674.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10674.2 LDB: ============= START OF LOAD BALANCING ============== 10674.4 LDB: Largest compute 5797 load 0.024246 is 20.2% of average load 0.120326 LDB: Average compute 0.001360 is 1.1% of average load 0.120326 LDB: TIME 10674.4 LOAD: AVG 0.120326 MAX 0.167599 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.359 MB LDB: TIME 10674.4 LOAD: AVG 0.120326 MAX 0.167599 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.562 MB LDB: TIME 10674.4 LOAD: AVG 0.120326 MAX 0.167599 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.562 MB LDB: ============== END OF LOAD BALANCING =============== 10674.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10674.4 PRESSURE: 4053000 39.4103 -113.246 -16.5042 -113.247 -174.57 -130.27 -16.5034 -130.272 -73.0313 GPRESSURE: 4053000 35.1894 -100.968 18.4303 -69.3855 -124.284 -134.038 74.0326 -161.066 -21.243 PRESSAVG: 4053000 -0.175902 12.3274 9.63 12.3274 -24.4746 19.3966 9.62999 19.3966 32.6095 GPRESSAVG: 4053000 -0.732295 12.0582 9.53822 12.7108 -24.3048 19.1407 10.0684 18.9816 32.8513 TIMING: 4053000 CPU: 10672.6, 0.00262277/step Wall: 10672.6, 0.00262277/step, 4.33268 hours remaining, 210.816406 MB of memory in use. ENERGY: 4053000 619.9102 1882.3601 1843.3210 88.2285 -213246.3542 18275.8251 0.0000 0.0000 34756.0286 -155780.6808 300.8856 -190536.7094 -155685.3353 298.9579 -69.3971 -36.7792 562727.2637 2.6530 2.6047 PRESSURE: 4054000 63.934 97.1367 33.5181 97.1371 72.3239 22.3997 33.5186 22.4001 -34.7549 GPRESSURE: 4054000 117.557 109.659 40.2584 151.865 139.469 -23.5329 -47.5784 13.4547 -46.6542 PRESSAVG: 4054000 -13.3378 -1.83261 -10.741 -1.83263 71.4127 20.4653 -10.741 20.4653 -45.4933 GPRESSAVG: 4054000 -13.2688 -1.72192 -10.837 -1.70663 71.5705 20.2263 -10.6705 20.8893 -45.5623 TIMING: 4054000 CPU: 10675.2, 0.00259833/step Wall: 10675.2, 0.00259833/step, 4.29158 hours remaining, 210.816406 MB of memory in use. ENERGY: 4054000 624.6895 1939.1553 1859.9910 110.9530 -213306.7853 18297.8931 0.0000 0.0000 34599.5254 -155874.5780 299.5308 -190474.1034 -155780.6278 299.1113 33.8343 70.1242 561424.7002 4.1939 4.2465 PRESSURE: 4055000 -59.3424 -3.09816 28.2187 -3.09846 -53.3995 50.3722 28.2189 50.3728 -173.92 GPRESSURE: 4055000 -87.5344 61.6353 12.3948 40.4769 -2.48251 38.7567 76.4492 48.5733 -95.2176 PRESSAVG: 4055000 2.64706 -2.85223 -15.4253 -2.85225 43.4731 4.51341 -15.4253 4.51339 -35.7404 GPRESSAVG: 4055000 2.75554 -2.93099 -15.8732 -2.88553 43.2839 4.94614 -15.2945 4.3384 -35.8006 TIMING: 4055000 CPU: 10677.8, 0.00260227/step Wall: 10677.8, 0.00260227/step, 4.29736 hours remaining, 210.816406 MB of memory in use. ENERGY: 4055000 651.5127 1881.1636 1852.6478 106.9854 -212892.2143 17930.8857 0.0000 0.0000 34648.4509 -155820.5682 299.9543 -190469.0191 -155722.2902 298.6846 -95.5539 -61.7448 561002.4327 3.4599 3.4129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4055000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4055000 WRITING COORDINATES TO RESTART FILE AT STEP 4055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4056000 28.969 -12.1671 136.907 -12.1662 204.351 18.7791 136.907 18.7808 143.378 GPRESSURE: 4056000 33.6242 -39.034 144.062 -20.483 246.771 -10.645 69.4215 17.7072 201.773 PRESSAVG: 4056000 -4.30612 -4.34636 0.825907 -4.34635 34.9938 -6.45636 0.825888 -6.45633 -31.7583 GPRESSAVG: 4056000 -4.48478 -4.35927 1.39532 -4.41577 34.6817 -6.48715 0.514124 -6.65993 -31.4631 TIMING: 4056000 CPU: 10680.5, 0.00261556/step Wall: 10680.5, 0.00261556/step, 4.31858 hours remaining, 210.816406 MB of memory in use. ENERGY: 4056000 613.9688 1845.0843 1841.5734 115.0607 -213096.4059 18422.7290 0.0000 0.0000 34546.3377 -155711.6520 299.0703 -190257.9897 -155616.0726 299.0638 125.5662 160.7227 562109.8687 -0.3569 -0.4221 LDB: ============= START OF LOAD BALANCING ============== 10684.6 LDB: ============== END OF LOAD BALANCING =============== 10684.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10684.6 LDB: ============= START OF LOAD BALANCING ============== 10684.9 LDB: Largest compute 5797 load 0.024514 is 20.4% of average load 0.120184 LDB: Average compute 0.001363 is 1.1% of average load 0.120184 LDB: TIME 10684.9 LOAD: AVG 0.120184 MAX 0.165817 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 10684.9 LOAD: AVG 0.120184 MAX 0.165817 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 10684.9 LOAD: AVG 0.120184 MAX 0.165817 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: ============== END OF LOAD BALANCING =============== 10684.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10684.9 PRESSURE: 4057000 -181.263 -149.257 -132.109 -149.257 -301.432 -155.657 -132.109 -155.657 -379.986 GPRESSURE: 4057000 -136.066 -119.833 -126.5 -142.481 -304.409 -231.423 -100.972 -41.5595 -326.545 PRESSAVG: 4057000 -23.1961 9.39276 17.9241 9.39276 28.584 20.485 17.9241 20.4849 -23.2548 GPRESSAVG: 4057000 -23.2451 9.29999 17.9458 9.63684 28.7633 20.4786 18.1406 20.3491 -23.5986 TIMING: 4057000 CPU: 10683.1, 0.00261762/step Wall: 10683.1, 0.00261762/step, 4.32126 hours remaining, 211.375000 MB of memory in use. ENERGY: 4057000 634.8863 1905.7025 1826.6941 105.3048 -212569.1843 17751.5637 0.0000 0.0000 34589.3400 -155755.6929 299.4426 -190345.0329 -155661.3605 299.0163 -287.5604 -255.6732 562970.6092 -5.9556 -6.0268 PRESSURE: 4058000 138.047 103.639 -74.9269 103.639 62.8915 -29.4864 -74.9263 -29.4859 -109.911 GPRESSURE: 4058000 170.474 54.1683 -107.786 115.802 94.3393 -23.1528 -110.57 14.6789 -67.9115 PRESSAVG: 4058000 9.11672 -6.74439 6.90982 -6.74431 -23.5878 -5.55091 6.90978 -5.5509 16.9004 GPRESSAVG: 4058000 9.44804 -6.90295 6.86544 -6.87307 -23.9335 -4.89684 6.68934 -5.71557 17.0373 TIMING: 4058000 CPU: 10685.7, 0.00260638/step Wall: 10685.7, 0.00260638/step, 4.30197 hours remaining, 211.386719 MB of memory in use. ENERGY: 4058000 677.0266 1906.1996 1840.9749 101.7496 -213149.3209 18209.5813 0.0000 0.0000 34728.0454 -155685.7435 300.6434 -190413.7889 -155594.7841 299.4841 30.3427 65.6338 560931.9254 0.8098 0.8506 PRESSURE: 4059000 -390.126 -13.1945 10.1534 -13.1966 -213.251 52.1783 10.1539 52.178 -227.837 GPRESSURE: 4059000 -345.003 3.48828 -3.88319 -83.6192 -170.425 102.307 11.4141 17.7457 -222.647 PRESSAVG: 4059000 20.4371 -1.88115 19.8309 -1.88116 23.0335 -9.20199 19.8309 -9.20201 -48.666 GPRESSAVG: 4059000 20.1298 -1.22952 20.2644 -2.18667 23.4261 -9.61557 19.7093 -8.70764 -48.6179 TIMING: 4059000 CPU: 10688.3, 0.00259949/step Wall: 10688.3, 0.00259949/step, 4.28989 hours remaining, 211.386719 MB of memory in use. ENERGY: 4059000 677.6820 1903.7089 1839.5425 114.6686 -212934.9722 17938.9394 0.0000 0.0000 34516.3927 -155944.0380 298.8111 -190460.4307 -155846.2739 298.5930 -277.0711 -246.0251 564228.8680 -1.7318 -1.6873 PRESSURE: 4060000 -146.81 -32.0794 81.6379 -32.0808 48.395 -34.6647 81.6378 -34.6636 139.246 GPRESSURE: 4060000 -70.8334 -54.7117 106.789 -22.9594 27.2543 -31.0469 61.6922 -8.99346 186.087 PRESSAVG: 4060000 -16.2362 22.7379 27.2926 22.7379 -2.35027 -27.5166 27.2926 -27.5166 22.9184 GPRESSAVG: 4060000 -16.2898 22.444 26.8716 23.0415 -2.43292 -27.4432 27.3063 -27.569 22.8949 TIMING: 4060000 CPU: 10690.9, 0.00260873/step Wall: 10690.9, 0.00260873/step, 4.3044 hours remaining, 211.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4060000 660.4326 1875.3840 1873.5558 110.6504 -213442.9515 18347.2930 0.0000 0.0000 34620.0669 -155955.5689 299.7086 -190575.6358 -155855.4055 298.6486 13.6104 47.5028 561953.6545 1.4440 1.3907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4060000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4060000 WRITING COORDINATES TO RESTART FILE AT STEP 4060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10695.1 LDB: ============== END OF LOAD BALANCING =============== 10695.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10695.1 LDB: ============= START OF LOAD BALANCING ============== 10695.4 LDB: Largest compute 5797 load 0.024078 is 20.0% of average load 0.120294 LDB: Average compute 0.001359 is 1.1% of average load 0.120294 LDB: TIME 10695.4 LOAD: AVG 0.120294 MAX 0.166815 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.699 MB LDB: TIME 10695.4 LOAD: AVG 0.120294 MAX 0.166815 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.699 MB LDB: TIME 10695.4 LOAD: AVG 0.120294 MAX 0.166815 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.699 MB LDB: ============== END OF LOAD BALANCING =============== 10695.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10695.4 PRESSURE: 4061000 -176.446 83.1524 134.444 83.1523 240.064 -106.469 134.443 -106.468 26.223 GPRESSURE: 4061000 -188.575 170.098 168.917 34.4089 322.269 -134.374 106.536 -38.0451 45.6684 PRESSAVG: 4061000 3.66464 0.600108 24.3839 0.600145 -20.1034 -26.7165 24.3839 -26.7164 34.9793 GPRESSAVG: 4061000 3.46686 0.855985 24.41 0.742686 -19.8837 -26.4412 24.6137 -26.9157 34.9129 TIMING: 4061000 CPU: 10693.6, 0.00270804/step Wall: 10693.6, 0.00270804/step, 4.46752 hours remaining, 210.410156 MB of memory in use. ENERGY: 4061000 646.8203 1918.1205 1843.5874 106.6039 -213695.8981 18424.8879 0.0000 0.0000 34377.6305 -156378.2477 297.6098 -190755.8782 -156283.9503 297.8802 29.9471 59.7873 561800.0203 6.1802 6.1654 PRESSURE: 4062000 -67.9061 -12.1032 -81.5706 -12.103 -1.15598 130.086 -81.5692 130.085 -169.417 GPRESSURE: 4062000 -16.5845 -47.5814 -5.6893 -26.3604 6.8298 112.124 -161.05 69.6628 -139.491 PRESSAVG: 4062000 20.6736 3.66978 -1.15552 3.66977 7.56272 13.6475 -1.15551 13.6475 -22.9356 GPRESSAVG: 4062000 20.9317 3.15385 -1.08628 3.79631 7.18093 13.4507 -0.973883 13.8552 -22.7753 TIMING: 4062000 CPU: 10696.2, 0.00260175/step Wall: 10696.2, 0.00260175/step, 4.29144 hours remaining, 210.410156 MB of memory in use. ENERGY: 4062000 663.5192 1907.4773 1902.9431 99.5802 -213211.7309 18212.4222 0.0000 0.0000 34399.5149 -156026.2739 297.7992 -190425.7888 -155935.9552 298.1533 -79.4930 -49.7487 562840.5984 1.7669 1.7791 PRESSURE: 4063000 23.7815 -134.839 -55.9326 -134.837 -204.37 -43.3579 -55.933 -43.3583 -192.602 GPRESSURE: 4063000 71.4958 -162.42 -44.2341 -63.2033 -144.534 12.873 1.85773 -52.6072 -197.937 PRESSAVG: 4063000 -18.9752 -7.6355 -58.0505 -7.63551 16.261 4.32317 -58.0505 4.32312 -4.26626 GPRESSAVG: 4063000 -19.0751 -7.23526 -58.1769 -7.84466 16.7065 4.0984 -58.2586 4.31187 -4.62486 TIMING: 4063000 CPU: 10698.8, 0.00259003/step Wall: 10698.8, 0.00259003/step, 4.2714 hours remaining, 210.410156 MB of memory in use. ENERGY: 4063000 632.7093 1880.6000 1862.7294 118.9071 -213197.5233 18157.0447 0.0000 0.0000 34260.3638 -156285.1689 296.5946 -190545.5328 -156183.2712 297.9969 -124.3966 -90.3252 562050.8546 -2.3268 -2.3311 PRESSURE: 4064000 -132.111 -87.6163 -42.767 -87.6176 27.5356 -36.7422 -42.7659 -36.74 -94.1282 GPRESSURE: 4064000 -48.6723 -47.9165 12.6437 -72.8999 -15.9249 -14.7492 -79.699 -16.0662 -45.8055 PRESSAVG: 4064000 -15.1043 -8.35811 25.4245 -8.35813 28.2446 29.0739 25.4245 29.0738 -20.3136 GPRESSAVG: 4064000 -15.1315 -8.48358 25.4308 -8.24406 27.8616 29.1959 25.1154 28.7679 -20.129 TIMING: 4064000 CPU: 10701.4, 0.0025944/step Wall: 10701.4, 0.0025944/step, 4.27788 hours remaining, 210.410156 MB of memory in use. ENERGY: 4064000 627.6365 1905.7893 1846.7281 105.5976 -212920.8264 18099.7838 0.0000 0.0000 34281.4126 -156053.8785 296.7768 -190335.2911 -155961.5475 298.0344 -66.2345 -36.8009 562894.2820 -2.3911 -2.4663 LDB: ============= START OF LOAD BALANCING ============== 10705.5 LDB: ============== END OF LOAD BALANCING =============== 10705.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10705.5 LDB: ============= START OF LOAD BALANCING ============== 10705.8 LDB: Largest compute 5797 load 0.022563 is 18.8% of average load 0.120292 LDB: Average compute 0.001357 is 1.1% of average load 0.120292 LDB: TIME 10705.8 LOAD: AVG 0.120292 MAX 0.164775 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.758 MB LDB: TIME 10705.8 LOAD: AVG 0.120292 MAX 0.164775 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.828 MB LDB: TIME 10705.8 LOAD: AVG 0.120292 MAX 0.164775 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.828 MB LDB: ============== END OF LOAD BALANCING =============== 10705.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10705.8 PRESSURE: 4065000 -44.7399 133.026 -42.3426 133.025 -152.942 195.25 -42.3433 195.249 41.9886 GPRESSURE: 4065000 49.7184 106.851 -11.1945 190.954 -174.128 193.507 -24.2321 186.858 69.9642 PRESSAVG: 4065000 -40.4595 -0.178858 -3.64465 -0.178889 -5.43332 24.4438 -3.64462 24.4438 37.6377 GPRESSAVG: 4065000 -40.255 0.176733 -3.62212 -0.238364 -5.13205 24.8103 -3.47124 24.445 37.4858 TIMING: 4065000 CPU: 10704, 0.00261657/step Wall: 10704, 0.00261657/step, 4.31371 hours remaining, 211.070312 MB of memory in use. ENERGY: 4065000 610.3371 1865.7995 1837.7419 98.2234 -213363.3049 18116.7062 0.0000 0.0000 34572.1515 -156262.3453 299.2938 -190834.4968 -156174.1612 298.0213 -51.8978 -18.1484 562691.6421 -2.7517 -2.6337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4065000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4065000 WRITING COORDINATES TO RESTART FILE AT STEP 4065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4066000 -128.6 -149.403 -107.252 -149.403 -164.998 41.7932 -107.252 41.7941 -61.3818 GPRESSURE: 4066000 -119.315 -166.981 -115.043 -135.2 -92.8341 41.3837 -80.086 44.2631 -48.1195 PRESSAVG: 4066000 18.3975 -8.89791 -25.3424 -8.89796 -31.7089 6.76677 -25.3424 6.76679 3.1332 GPRESSAVG: 4066000 18.0831 -9.08352 -25.0508 -8.72663 -31.6821 6.43207 -25.502 6.59156 3.54677 TIMING: 4066000 CPU: 10706.7, 0.00272221/step Wall: 10706.7, 0.00272221/step, 4.48711 hours remaining, 211.531250 MB of memory in use. ENERGY: 4066000 665.5179 1840.6482 1850.8588 108.2868 -213133.6472 18086.0728 0.0000 0.0000 34506.8962 -156075.3665 298.7289 -190582.2627 -155986.2040 297.7504 -118.3266 -86.7562 562600.0228 -3.3927 -3.3508 PRESSURE: 4067000 113.669 14.3836 -5.19157 14.3841 35.0511 -63.3906 -5.19125 -63.3899 -65.2194 GPRESSURE: 4067000 162.072 -77.4294 -62.2586 60.5219 62.7681 -25.9078 -0.565728 11.9715 -46.6893 PRESSAVG: 4067000 35.2527 -6.37644 -24.1167 -6.37648 -47.8708 17.4085 -24.1167 17.4086 28.1445 GPRESSAVG: 4067000 35.3674 -6.53576 -24.0309 -6.36568 -47.9947 17.7701 -24.2706 17.5573 28.0372 TIMING: 4067000 CPU: 10709.3, 0.00259972/step Wall: 10709.3, 0.00259972/step, 4.28449 hours remaining, 211.531250 MB of memory in use. ENERGY: 4067000 681.9497 1885.8203 1837.8306 100.8456 -213348.1250 18205.9684 0.0000 0.0000 34585.2887 -156050.4217 299.4075 -190635.7104 -155958.5981 297.8224 27.8334 59.3836 559698.9072 5.1755 5.1366 PRESSURE: 4068000 192.161 23.2782 -145.251 23.2783 64.432 -39.4749 -145.251 -39.4751 -65.6835 GPRESSURE: 4068000 237.029 14.9518 -89.107 33.1593 145.477 -161.177 -181.607 55.7368 -78.6518 PRESSAVG: 4068000 44.7246 -3.15568 2.0705 -3.15577 -13.0368 -2.24575 2.0705 -2.24577 -27.3704 GPRESSAVG: 4068000 44.6644 -3.20996 1.77917 -3.4554 -12.9623 -2.68331 2.5526 -2.03909 -27.5075 TIMING: 4068000 CPU: 10711.9, 0.00260016/step Wall: 10711.9, 0.00260016/step, 4.28449 hours remaining, 211.531250 MB of memory in use. ENERGY: 4068000 645.3570 1887.9523 1837.5749 103.4287 -213407.0939 18338.3915 0.0000 0.0000 34643.0954 -155951.2940 299.9079 -190594.3894 -155846.9999 298.4896 63.6366 101.2850 561894.9842 1.4391 1.3982 LDB: ============= START OF LOAD BALANCING ============== 10716.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10716.1 LDB: =============== DONE WITH MIGRATION ================ 10716.1 LDB: ============= START OF LOAD BALANCING ============== 10716.3 LDB: Largest compute 5797 load 0.024145 is 20.1% of average load 0.120230 LDB: Average compute 0.001365 is 1.1% of average load 0.120230 LDB: TIME 10716.3 LOAD: AVG 0.12023 MAX 0.165487 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 10716.3 LOAD: AVG 0.12023 MAX 0.165487 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 10716.3 LOAD: AVG 0.12023 MAX 0.165487 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: ============== END OF LOAD BALANCING =============== 10716.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10716.3 PRESSURE: 4069000 0.123608 21.9941 34.7167 21.993 -91.5359 210.884 34.7166 210.884 -267.673 GPRESSURE: 4069000 -22.6499 -13.2736 52.5584 72.6233 -6.3709 191.324 -3.99298 241.17 -237.09 PRESSAVG: 4069000 2.73171 4.29205 5.9564 4.29205 -7.65301 9.76207 5.95644 9.76207 -3.26536 GPRESSAVG: 4069000 2.91688 4.58231 6.19546 4.20711 -7.38118 10.0518 5.68767 9.42075 -3.62388 TIMING: 4069000 CPU: 10714.5, 0.00261465/step Wall: 10714.5, 0.00261465/step, 4.30763 hours remaining, 212.027344 MB of memory in use. ENERGY: 4069000 643.9259 1893.7329 1874.1233 105.2898 -212732.3019 18162.3363 0.0000 0.0000 34644.8569 -155408.0368 299.9232 -190052.8937 -155315.9052 299.1526 -119.6951 -88.7036 562628.0714 -2.7289 -2.6961 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4070000 WRITING COORDINATES TO RESTART FILE AT STEP 4070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4070000 2.12459 184.432 -73.2324 184.432 -212.534 15.9086 -73.2332 15.9102 -195.971 GPRESSURE: 4070000 1.01361 230.119 -61.8932 194.547 -151.349 7.04831 -109.428 20.7175 -151.965 PRESSAVG: 4070000 -29.9385 34.5554 7.38359 34.5554 -7.349 25.5824 7.3836 25.5824 47.965 GPRESSAVG: 4070000 -29.8641 34.6286 7.26206 34.8532 -7.63475 25.3602 7.4774 25.353 48.1507 TIMING: 4070000 CPU: 10717.2, 0.00270131/step Wall: 10717.2, 0.00270131/step, 4.44966 hours remaining, 212.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4070000 662.8109 1852.7527 1879.7168 107.6259 -212540.6692 17999.5936 0.0000 0.0000 34555.3606 -155482.8086 299.1484 -190038.1692 -155381.9520 300.1197 -135.4602 -100.7666 562241.5896 3.5592 3.5506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4070000 PRESSURE: 4071000 -193.098 -35.1434 64.3363 -35.144 -56.7074 -16.647 64.3361 -16.6468 -230.005 GPRESSURE: 4071000 -111.684 29.3014 86.2189 -35.5994 -127.118 -14.6563 20.2236 -31.9704 -146.697 PRESSAVG: 4071000 34.748 -28.07 9.57421 -28.07 2.10968 5.84681 9.57417 5.8468 -30.2974 GPRESSAVG: 4071000 34.4957 -28.2377 9.767 -28.1808 2.3917 5.65259 9.26596 5.6489 -30.2971 TIMING: 4071000 CPU: 10719.9, 0.00262137/step Wall: 10719.9, 0.00262137/step, 4.31726 hours remaining, 212.027344 MB of memory in use. ENERGY: 4071000 666.7879 1916.9086 1877.4553 105.1493 -213237.9183 18153.5446 0.0000 0.0000 34726.2866 -155791.7859 300.6281 -190518.0725 -155684.6488 299.3490 -159.9368 -128.4993 562709.3502 2.1868 2.1968 PRESSURE: 4072000 -232.648 -67.9063 135.689 -67.9058 -96.689 0.549413 135.689 0.55038 20.1028 GPRESSURE: 4072000 -190.528 -102.517 66.7841 -45.0922 -114.586 -2.8278 171.756 58.3311 95.7404 PRESSAVG: 4072000 -17.8575 -8.19708 6.44331 -8.1971 -35.9583 -17.6685 6.44329 -17.6685 46.3334 GPRESSAVG: 4072000 -17.897 -8.29563 5.88864 -8.60123 -35.7039 -17.5008 6.7883 -16.9136 46.2694 TIMING: 4072000 CPU: 10722.5, 0.0026032/step Wall: 10722.5, 0.0026032/step, 4.28661 hours remaining, 212.027344 MB of memory in use. ENERGY: 4072000 679.8717 1886.5327 1852.9946 111.9811 -213050.2390 18091.9700 0.0000 0.0000 34618.8451 -155808.0439 299.6980 -190426.8890 -155711.2394 299.1394 -103.0780 -69.7914 561009.1958 -2.4941 -2.4438 LDB: ============= START OF LOAD BALANCING ============== 10726.6 LDB: ============== END OF LOAD BALANCING =============== 10726.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10726.6 LDB: ============= START OF LOAD BALANCING ============== 10726.9 LDB: Largest compute 5797 load 0.024288 is 20.2% of average load 0.120182 LDB: Average compute 0.001364 is 1.1% of average load 0.120182 LDB: TIME 10726.9 LOAD: AVG 0.120182 MAX 0.165279 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 10726.9 LOAD: AVG 0.120182 MAX 0.165279 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: TIME 10726.9 LOAD: AVG 0.120182 MAX 0.165279 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: ============== END OF LOAD BALANCING =============== 10726.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10726.9 PRESSURE: 4073000 -374.447 -29.5819 95.6966 -29.582 -206.404 154.866 95.6965 154.865 -147.364 GPRESSURE: 4073000 -311.828 -9.62651 142.297 -64.5536 -163.515 157.592 -14.9131 141.597 -155.431 PRESSAVG: 4073000 3.41078 9.67441 2.94804 9.67444 18.5312 -4.32354 2.94804 -4.32355 -14.7732 GPRESSAVG: 4073000 3.32356 9.74646 3.43012 9.9803 18.6435 -3.97398 2.96432 -4.56029 -14.7917 TIMING: 4073000 CPU: 10725.1, 0.00261795/step Wall: 10725.1, 0.00261795/step, 4.31017 hours remaining, 212.542969 MB of memory in use. ENERGY: 4073000 655.8632 1849.4946 1857.7029 114.6177 -212824.5354 17855.7707 0.0000 0.0000 34645.1895 -155845.8968 299.9261 -190491.0863 -155757.0444 299.3172 -242.7383 -210.2582 563061.3501 2.3896 2.3918 PRESSURE: 4074000 -6.2721 -10.9193 -25.2303 -10.9186 -70.1433 201.062 -25.2304 201.063 -411.239 GPRESSURE: 4074000 43.9081 12.2561 -7.73116 35.8446 -29.4 237.604 -69.7601 105.191 -387.35 PRESSAVG: 4074000 29.8187 13.6667 2.23029 13.6667 -11.0982 51.6303 2.23021 51.6304 -24.7302 GPRESSAVG: 4074000 29.9353 13.5861 1.78204 13.7149 -11.3431 52.0695 2.44089 51.3543 -24.8145 TIMING: 4074000 CPU: 10727.7, 0.00259792/step Wall: 10727.7, 0.00259792/step, 4.27646 hours remaining, 212.613281 MB of memory in use. ENERGY: 4074000 646.7835 1875.2155 1863.5757 107.4045 -212636.7323 18013.6028 0.0000 0.0000 34433.0259 -155697.1245 298.0894 -190130.1504 -155601.9643 299.1451 -162.5515 -124.2808 563244.9850 -2.0033 -2.0741 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4075000 WRITING COORDINATES TO RESTART FILE AT STEP 4075000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4075000 87.3903 -50.441 -64.2251 -50.4404 -217.485 -138.652 -64.2239 -138.651 -204.809 GPRESSURE: 4075000 88.2168 -29.2655 -69.6534 -5.43309 -168.944 -137.466 46.8899 -127.189 -152.529 PRESSAVG: 4075000 32.6022 -9.11191 -3.68906 -9.11184 -2.67949 -24.0219 -3.68907 -24.0219 -39.7322 GPRESSAVG: 4075000 32.3905 -8.98979 -3.47031 -9.23109 -2.63431 -24.5318 -3.75142 -24.2611 -39.5376 TIMING: 4075000 CPU: 10730.8, 0.00314194/step Wall: 10730.8, 0.00314194/step, 5.17111 hours remaining, 212.613281 MB of memory in use. ENERGY: 4075000 638.6017 1814.6485 1847.1007 107.7334 -212476.2690 18066.0089 0.0000 0.0000 34688.3133 -155313.8626 300.2994 -190002.1759 -155214.9282 299.1697 -111.6345 -77.7520 563356.1334 -3.2698 -3.2605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4075000 WRITING VELOCITIES TO RESTART FILE AT STEP 4075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4076000 43.0165 -139.902 54.117 -139.904 -315.288 -1.14287 54.1154 -1.14498 -176.746 GPRESSURE: 4076000 71.916 -116.945 45.2142 -147.175 -290.144 9.5726 22.2364 39.3225 -153.129 PRESSAVG: 4076000 -3.2244 15.2265 11.6342 15.2264 -11.312 11.6886 11.6342 11.6886 -5.60557 GPRESSAVG: 4076000 -2.8529 15.3881 11.8099 14.9982 -11.6414 11.8344 11.2804 11.4707 -5.80044 TIMING: 4076000 CPU: 10733.4, 0.00261528/step Wall: 10733.4, 0.00261528/step, 4.30359 hours remaining, 212.695312 MB of memory in use. ENERGY: 4076000 667.9098 1866.5031 1867.7877 105.9618 -212714.1471 18059.8072 0.0000 0.0000 34586.7847 -155559.3928 299.4205 -190146.1775 -155465.8433 299.8924 -149.6725 -123.7857 562465.1323 -6.7140 -6.7649 LDB: ============= START OF LOAD BALANCING ============== 10737.6 LDB: ============== END OF LOAD BALANCING =============== 10737.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10737.6 LDB: ============= START OF LOAD BALANCING ============== 10737.8 LDB: Largest compute 5797 load 0.024598 is 20.5% of average load 0.120230 LDB: Average compute 0.001362 is 1.1% of average load 0.120230 LDB: TIME 10737.8 LOAD: AVG 0.12023 MAX 0.165688 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 10737.8 LOAD: AVG 0.12023 MAX 0.165688 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 10737.8 LOAD: AVG 0.12023 MAX 0.165688 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 10737.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10737.9 PRESSURE: 4077000 -19.2612 6.36655 178.352 6.3673 -153.348 86.2019 178.352 86.2018 -86.1482 GPRESSURE: 4077000 30.4664 -53.7966 114.29 -29.3713 -133.012 187.745 123.08 72.0185 -52.2565 PRESSAVG: 4077000 3.59943 6.98706 2.16278 6.98709 3.9902 -16.073 2.16278 -16.073 -4.94135 GPRESSAVG: 4077000 3.51475 6.27106 2.25968 7.28095 3.69479 -15.8178 2.23188 -16.2228 -4.59725 TIMING: 4077000 CPU: 10736.1, 0.00262743/step Wall: 10736.1, 0.00262743/step, 4.32285 hours remaining, 211.835938 MB of memory in use. ENERGY: 4077000 640.5172 1801.4520 1865.3731 104.2721 -212920.5084 18231.1963 0.0000 0.0000 34364.9649 -155912.7329 297.5001 -190277.6977 -155824.0897 298.7365 -86.2525 -51.6006 563583.7077 0.8828 0.8708 PRESSURE: 4078000 -26.1945 -43.8355 36.265 -43.8358 -15.0028 -65.8446 36.2645 -65.8431 118.243 GPRESSURE: 4078000 -15.5802 -70.7036 -132.983 4.18281 17.636 -114.092 66.4912 -85.8336 175.245 PRESSAVG: 4078000 54.7545 8.05331 7.06119 8.05336 -18.87 -13.4014 7.0612 -13.4014 -29.7726 GPRESSAVG: 4078000 54.5724 8.24248 7.19634 8.17556 -18.7925 -13.7718 7.04868 -12.8028 -29.7604 TIMING: 4078000 CPU: 10738.7, 0.00260589/step Wall: 10738.7, 0.00260589/step, 4.28669 hours remaining, 211.906250 MB of memory in use. ENERGY: 4078000 664.3900 1903.0857 1811.0196 104.5965 -212703.1836 18176.1139 0.0000 0.0000 34488.5180 -155555.4599 298.5698 -190043.9779 -155461.7087 298.9261 25.6818 59.1003 562027.2086 2.0373 2.0065 PRESSURE: 4079000 -27.4256 -2.32709 134.219 -2.3275 63.9593 -136.728 134.218 -136.728 -66.4102 GPRESSURE: 4079000 -10.8906 -34.5115 188.691 52.0771 104.636 -100.942 27.7656 -116.629 -19.1169 PRESSAVG: 4079000 -7.83109 -13.3431 -18.1636 -13.3431 48.005 -2.28007 -18.1636 -2.28012 -32.6435 GPRESSAVG: 4079000 -7.39964 -13.6327 -18.0394 -13.6281 48.0042 -2.34375 -18.5288 -1.96162 -33.0282 TIMING: 4079000 CPU: 10741.3, 0.00260856/step Wall: 10741.3, 0.00260856/step, 4.29036 hours remaining, 211.906250 MB of memory in use. ENERGY: 4079000 688.1671 1898.9173 1848.8750 112.8682 -212780.8154 18069.5313 0.0000 0.0000 34479.5980 -155682.8587 298.4925 -190162.4566 -155586.8317 299.7945 -9.9588 24.8763 561927.0657 2.5101 2.5254 PRESSURE: 4080000 -300.037 145.392 25.0787 145.393 -219.774 -58.2119 25.0788 -58.2125 -38.3024 GPRESSURE: 4080000 -233.154 118.093 14.9727 175.25 -245.576 -65.45 -3.73271 -42.2191 39.3111 PRESSAVG: 4080000 -38.6835 10.782 16.9336 10.7819 53.2725 -10.8727 16.9336 -10.8726 -19.384 GPRESSAVG: 4080000 -39.0252 10.819 17.107 10.786 53.2352 -10.3327 17.6151 -11.0669 -18.9272 TIMING: 4080000 CPU: 10743.9, 0.00261219/step Wall: 10743.9, 0.00261219/step, 4.29561 hours remaining, 211.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4080000 640.2882 1891.2446 1852.4994 111.6565 -212754.8522 17921.3463 0.0000 0.0000 34595.2661 -155742.5511 299.4939 -190337.8173 -155639.0911 299.2989 -186.0379 -146.4730 561755.1210 -1.5983 -1.5724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4080000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4080000 WRITING COORDINATES TO RESTART FILE AT STEP 4080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10748 LDB: ============== END OF LOAD BALANCING =============== 10748 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10748.1 LDB: ============= START OF LOAD BALANCING ============== 10748.3 LDB: Largest compute 5797 load 0.024205 is 20.1% of average load 0.120276 LDB: Average compute 0.001366 is 1.1% of average load 0.120276 LDB: TIME 10748.3 LOAD: AVG 0.120276 MAX 0.164187 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.125 MB LDB: TIME 10748.3 LOAD: AVG 0.120276 MAX 0.164187 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 10748.3 LOAD: AVG 0.120276 MAX 0.164187 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10748.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10748.3 PRESSURE: 4081000 29.302 -61.8668 47.7511 -61.8663 -153.777 30.1661 47.7512 30.1662 -69.7681 GPRESSURE: 4081000 71.4802 -51.2748 57.1865 -75.9483 -104.413 -15.8312 -20.474 51.6472 -62.5263 PRESSAVG: 4081000 -14.3076 11.2204 -22.7377 11.2203 -20.745 -30.3796 -22.7377 -30.3797 0.649179 GPRESSAVG: 4081000 -14.3794 11.1521 -22.9421 11.0017 -20.407 -30.8013 -23.0596 -30.2117 0.341455 TIMING: 4081000 CPU: 10746.5, 0.00264365/step Wall: 10746.5, 0.00264365/step, 4.3466 hours remaining, 210.613281 MB of memory in use. ENERGY: 4081000 647.5999 1991.4101 1829.1362 103.7382 -213074.3362 18034.0943 0.0000 0.0000 34623.7130 -155844.6446 299.7401 -190468.3576 -155754.6752 299.3785 -64.7478 -31.8197 561612.7291 -11.4678 -11.4816 PRESSURE: 4082000 -83.2321 -65.5078 -89.1162 -65.5075 -203.358 -13.3829 -89.1169 -13.3813 154.747 GPRESSURE: 4082000 -67.6236 -18.552 20.9794 -132.117 -158.777 -9.69142 -152.379 27.7434 192.899 PRESSAVG: 4082000 39.2052 -17.5517 -13.8856 -17.5517 -2.10515 -4.58047 -13.8856 -4.58042 -27.8004 GPRESSAVG: 4082000 39.2686 -17.163 -14.18 -18.0223 -2.52882 -4.02227 -13.8884 -4.72371 -27.7242 TIMING: 4082000 CPU: 10749.1, 0.00260508/step Wall: 10749.1, 0.00260508/step, 4.28246 hours remaining, 210.871094 MB of memory in use. ENERGY: 4082000 618.2804 1934.6189 1864.8924 110.5294 -212864.7414 17940.6631 0.0000 0.0000 34516.9379 -155878.8193 298.8158 -190395.7571 -155783.1093 298.8727 -43.9477 -11.1674 560598.6794 3.0999 3.0052 PRESSURE: 4083000 -4.27427 44.5043 46.1831 44.5055 -2.51688 7.93728 46.1839 7.9373 179.037 GPRESSURE: 4083000 41.9595 75.3596 35.4101 35.4617 17.7573 -38.6408 23.4494 48.366 190.251 PRESSAVG: 4083000 16.8838 -13.5944 10.6335 -13.5944 -27.5556 7.10457 10.6335 7.10456 7.37137 GPRESSAVG: 4083000 16.8856 -13.8303 11.1365 -13.3521 -27.4061 6.885 10.4591 6.82148 7.22576 TIMING: 4083000 CPU: 10751.7, 0.00260776/step Wall: 10751.7, 0.00260776/step, 4.28614 hours remaining, 210.871094 MB of memory in use. ENERGY: 4083000 621.2554 1931.5575 1847.6630 98.5390 -213448.6128 18477.3344 0.0000 0.0000 34362.0303 -156110.2331 297.4747 -190472.2635 -156014.2477 298.3123 57.4153 83.3227 561250.3608 -1.1002 -1.0982 PRESSURE: 4084000 -16.7314 -43.0352 -141.183 -43.0342 37.9269 -25.7382 -141.183 -25.7383 8.57645 GPRESSURE: 4084000 53.0735 -8.28171 -69.5179 -112.701 52.0838 -23.1254 -121.675 -91.0073 34.2804 PRESSAVG: 4084000 -15.2697 -14.9451 16.8558 -14.9451 10.8951 -24.9065 16.8558 -24.9065 14.1445 GPRESSAVG: 4084000 -15.5224 -14.5626 16.4144 -14.6212 10.9978 -25.2132 17.0644 -24.1759 14.0094 TIMING: 4084000 CPU: 10754.3, 0.00259738/step Wall: 10754.3, 0.00259738/step, 4.26836 hours remaining, 210.871094 MB of memory in use. ENERGY: 4084000 670.9491 1861.4027 1858.4138 118.7953 -212910.0001 18243.2550 0.0000 0.0000 34492.0977 -155665.0865 298.6007 -190157.1842 -155576.2076 298.7104 9.9240 46.4792 561997.5361 3.2566 3.1616 LDB: ============= START OF LOAD BALANCING ============== 10758.5 LDB: ============== END OF LOAD BALANCING =============== 10758.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10758.5 LDB: ============= START OF LOAD BALANCING ============== 10758.7 LDB: Largest compute 5797 load 0.026734 is 22.2% of average load 0.120304 LDB: Average compute 0.001366 is 1.1% of average load 0.120304 LDB: TIME 10758.7 LOAD: AVG 0.120304 MAX 0.167132 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.766 MB LDB: TIME 10758.7 LOAD: AVG 0.120304 MAX 0.167132 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: TIME 10758.7 LOAD: AVG 0.120304 MAX 0.167132 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: ============== END OF LOAD BALANCING =============== 10758.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10758.8 PRESSURE: 4085000 -35.4454 140.756 -5.82055 140.757 17.7439 71.1722 -5.82044 71.1732 -218.986 GPRESSURE: 4085000 40.4806 96.1193 43.687 225.685 -20.7449 75.6516 -55.5013 84.2363 -147.523 PRESSAVG: 4085000 -17.4143 -34.2312 -2.09256 -34.2312 -2.95012 -3.46004 -2.09257 -3.46005 11.769 GPRESSAVG: 4085000 -17.31 -34.5933 -1.71686 -34.2056 -2.90556 -3.58149 -2.17627 -3.8344 11.5942 TIMING: 4085000 CPU: 10757, 0.00261644/step Wall: 10757, 0.00261644/step, 4.29896 hours remaining, 211.312500 MB of memory in use. ENERGY: 4085000 663.4936 1860.3930 1827.3759 99.6790 -212497.1250 17915.0285 0.0000 0.0000 34486.3333 -155644.8217 298.5508 -190131.1550 -155554.8783 299.4651 -78.8959 -42.5958 561530.6277 -2.8651 -2.8738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4085000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4085000 WRITING COORDINATES TO RESTART FILE AT STEP 4085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4086000 -12.304 10.8822 41.6762 10.8826 -107.487 -12.4887 41.6764 -12.4907 -142.001 GPRESSURE: 4086000 24.393 8.8072 93.4028 106.89 -106.083 -109.432 -15.0323 7.26058 -74.8971 PRESSAVG: 4086000 -20.4342 10.6744 15.8474 10.6745 -0.709144 -14.8358 15.8474 -14.8358 29.0016 GPRESSAVG: 4086000 -20.4199 10.5484 15.2907 10.75 -0.461432 -14.9282 15.9355 -14.7569 28.6806 TIMING: 4086000 CPU: 10759.6, 0.00260901/step Wall: 10759.6, 0.00260901/step, 4.28603 hours remaining, 211.511719 MB of memory in use. ENERGY: 4086000 704.1163 1945.2466 1837.7010 110.1543 -212849.4512 18224.5080 0.0000 0.0000 34600.4055 -155427.3196 299.5384 -190027.7251 -155337.0789 299.7177 -87.2639 -52.1956 563819.0647 2.6194 2.5998 PRESSURE: 4087000 -135.838 139.61 41.9495 139.61 -163.959 55.2501 41.9505 55.2515 -108.204 GPRESSURE: 4087000 -104.476 106.883 41.7177 118.739 -165.012 128.175 50.1951 53.4351 -34.3164 PRESSAVG: 4087000 -34.0085 16.4218 -34.5347 16.4218 16.1652 5.83078 -34.5348 5.83077 -1.95622 GPRESSAVG: 4087000 -34.0399 16.5651 -34.5837 15.8102 16.0419 6.17448 -34.6403 5.79022 -1.88228 TIMING: 4087000 CPU: 10762.2, 0.00259983/step Wall: 10762.2, 0.00259983/step, 4.27022 hours remaining, 211.511719 MB of memory in use. ENERGY: 4087000 649.5598 1990.8893 1811.7907 120.4030 -212885.4459 18022.7942 0.0000 0.0000 34655.6001 -155634.4087 300.0162 -190290.0089 -155546.5739 299.5642 -136.0001 -101.2683 560796.5182 -6.5998 -6.6267 PRESSURE: 4088000 25.1991 -180.582 -128.323 -180.582 -149.216 -63.2921 -128.324 -63.2907 18.9143 GPRESSURE: 4088000 78.5597 -110.132 -61.675 -246.676 -150.117 -60.4375 -113.482 -35.0331 61.1237 PRESSAVG: 4088000 -5.66792 -18.2222 -3.47106 -18.2222 -19.222 17.7405 -3.47103 17.7405 14.4715 GPRESSAVG: 4088000 -5.72617 -17.8448 -3.20594 -18.1238 -19.103 17.2638 -3.34173 17.7988 14.6014 TIMING: 4088000 CPU: 10764.8, 0.00260201/step Wall: 10764.8, 0.00260201/step, 4.27308 hours remaining, 211.511719 MB of memory in use. ENERGY: 4088000 627.2827 1875.7110 1841.9175 111.6020 -212920.3022 18246.1897 0.0000 0.0000 34739.8521 -155477.7473 300.7456 -190217.5994 -155378.4790 299.4691 -35.0341 -3.4779 562554.5475 -3.4728 -3.4092 LDB: ============= START OF LOAD BALANCING ============== 10768.9 LDB: ============== END OF LOAD BALANCING =============== 10768.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10768.9 LDB: ============= START OF LOAD BALANCING ============== 10769.2 LDB: Largest compute 5797 load 0.023928 is 19.9% of average load 0.120300 LDB: Average compute 0.001360 is 1.1% of average load 0.120300 LDB: TIME 10769.2 LOAD: AVG 0.1203 MAX 0.169049 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.09 MB LDB: TIME 10769.2 LOAD: AVG 0.1203 MAX 0.169049 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: TIME 10769.2 LOAD: AVG 0.1203 MAX 0.169049 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10769.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10769.2 PRESSURE: 4089000 -40.1658 -13.9121 187.305 -13.9116 -147.554 131.729 187.304 131.729 178.331 GPRESSURE: 4089000 21.0406 -8.28345 214.982 20.7192 -141.782 99.8764 190.218 165.262 210.999 PRESSAVG: 4089000 12.1903 -4.48833 5.67337 -4.48827 -6.53713 19.6542 5.67337 19.6542 11.0445 GPRESSAVG: 4089000 12.3116 -4.96774 5.47671 -4.3952 -6.4916 19.6602 5.95844 19.6824 10.8611 TIMING: 4089000 CPU: 10767.4, 0.0026017/step Wall: 10767.4, 0.0026017/step, 4.27184 hours remaining, 210.222656 MB of memory in use. ENERGY: 4089000 671.3593 1859.4169 1848.1462 105.5689 -212807.8968 18160.4073 0.0000 0.0000 34559.1552 -155603.8429 299.1813 -190162.9981 -155501.7156 299.2360 -3.1295 30.0856 562601.3342 5.5659 5.5604 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4090000 WRITING COORDINATES TO RESTART FILE AT STEP 4090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4090000 18.2116 45.0611 3.34723 45.062 -166.018 -55.1938 3.34701 -55.1938 69.0456 GPRESSURE: 4090000 35.0762 49.184 -7.20109 58.0653 -80.9579 -31.7495 5.45875 -60.411 57.9866 PRESSAVG: 4090000 11.4272 16.4506 23.3672 16.4506 -14.4691 -4.11468 23.3673 -4.11465 8.17126 GPRESSAVG: 4090000 11.3477 16.3775 23.1939 16.5081 -14.2845 -3.95988 23.2962 -4.38435 8.12765 TIMING: 4090000 CPU: 10770, 0.00267814/step Wall: 10770, 0.00267814/step, 4.39661 hours remaining, 210.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4090000 626.0649 1895.9940 1809.6572 98.8188 -213073.2520 18225.9010 0.0000 0.0000 34543.3099 -155873.5061 299.0441 -190416.8160 -155776.1136 299.4464 -26.2535 4.0350 562893.2762 1.7098 1.7303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4090000 PRESSURE: 4091000 -44.0241 0.949657 47.5094 0.95065 -190.624 -145.944 47.5093 -145.944 -225.006 GPRESSURE: 4091000 -21.3761 25.4315 162.993 51.0852 -167.614 -96.175 -98.0384 -191.789 -171.936 PRESSAVG: 4091000 19.6618 -19.6373 5.60851 -19.6373 8.54824 -7.41566 5.60848 -7.41565 -17.4279 GPRESSAVG: 4091000 19.8703 -19.15 5.78575 -19.4012 8.2308 -7.09289 5.82353 -7.62365 -17.3328 TIMING: 4091000 CPU: 10772.7, 0.0026072/step Wall: 10772.7, 0.0026072/step, 4.27943 hours remaining, 210.222656 MB of memory in use. ENERGY: 4091000 656.1720 1907.8240 1834.5444 107.3011 -213160.5737 18190.3006 0.0000 0.0000 34510.0115 -155954.4201 298.7558 -190464.4316 -155861.1473 298.6350 -153.2180 -120.3087 563741.2147 3.5941 3.5895 PRESSURE: 4092000 258.495 32.7842 73.3342 32.7844 -50.0792 -37.8574 73.3345 -37.8564 -162.594 GPRESSURE: 4092000 271.197 13.6579 82.8502 145.08 -26.407 -113.902 86.911 49.0528 -90.145 PRESSAVG: 4092000 36.649 -11.6729 -8.89909 -11.6729 27.7148 14.0215 -8.89909 14.0214 -38.1681 GPRESSAVG: 4092000 36.5632 -12.2807 -8.32278 -11.6398 27.7412 13.5581 -8.78006 14.7285 -38.3801 TIMING: 4092000 CPU: 10775.3, 0.00259983/step Wall: 10775.3, 0.00259983/step, 4.26662 hours remaining, 210.222656 MB of memory in use. ENERGY: 4092000 645.5196 1887.0390 1858.7323 97.1677 -213152.8467 18270.5540 0.0000 0.0000 34628.7940 -155765.0400 299.7841 -190393.8341 -155665.4711 298.5211 15.2739 51.5484 561993.9907 8.7319 8.6415 LDB: ============= START OF LOAD BALANCING ============== 10779.4 LDB: ============== END OF LOAD BALANCING =============== 10779.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10779.4 LDB: ============= START OF LOAD BALANCING ============== 10779.7 LDB: Largest compute 5797 load 0.025583 is 21.3% of average load 0.120352 LDB: Average compute 0.001366 is 1.1% of average load 0.120352 LDB: TIME 10779.7 LOAD: AVG 0.120352 MAX 0.165096 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 10779.7 LOAD: AVG 0.120352 MAX 0.165096 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 10779.7 LOAD: AVG 0.120352 MAX 0.165096 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 10779.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10779.7 PRESSURE: 4093000 47.7159 91.6166 68.6873 91.6168 150.433 -58.5804 68.688 -58.5807 92.5755 GPRESSURE: 4093000 72.5542 58.9363 21.3006 21.4089 196.162 -86.1158 120.257 -18.8544 120.93 PRESSAVG: 4093000 -26.1673 -4.53436 12.5986 -4.53438 3.23248 -23.2989 12.5986 -23.299 27.2776 GPRESSAVG: 4093000 -26.0412 -4.42309 12.2329 -4.44118 3.17008 -22.7209 12.8035 -24.0069 27.4787 TIMING: 4093000 CPU: 10777.9, 0.00261473/step Wall: 10777.9, 0.00261473/step, 4.29034 hours remaining, 211.269531 MB of memory in use. ENERGY: 4093000 649.3953 1917.2996 1831.8013 101.6960 -213133.5640 18519.5639 0.0000 0.0000 34689.5580 -155424.2500 300.3102 -190113.8080 -155334.1975 299.7892 96.9080 129.8820 563342.6972 1.4476 1.5359 PRESSURE: 4094000 128.918 65.0972 -21.5261 65.0966 125.653 88.203 -21.5274 88.2017 -40.3069 GPRESSURE: 4094000 147.378 57.6069 4.27958 80.358 241.162 36.3196 -23.8972 113.96 -75.4767 PRESSAVG: 4094000 -3.1009 -20.9415 26.0853 -20.9415 -28.8234 4.19304 26.0853 4.19309 42.5441 GPRESSAVG: 4094000 -3.36964 -20.5349 25.6459 -21.1724 -28.7801 3.97264 26.0874 4.16837 42.8347 TIMING: 4094000 CPU: 10780.5, 0.00260064/step Wall: 10780.5, 0.00260064/step, 4.2665 hours remaining, 211.269531 MB of memory in use. ENERGY: 4094000 613.7248 1931.2803 1829.8395 107.9497 -212900.1048 18273.3827 0.0000 0.0000 34730.2444 -155413.6833 300.6624 -190143.9278 -155317.7046 300.5444 71.4214 104.3544 561501.1627 3.5399 3.5616 PRESSURE: 4095000 109.164 -91.0508 72.8536 -91.0511 20.3954 -67.0852 72.8553 -67.0847 22.7221 GPRESSURE: 4095000 106.979 -63.3172 67.7674 -122.876 44.7205 43.834 -95.3063 -27.3493 86.7168 PRESSAVG: 4095000 -15.6625 -32.1838 -26.9541 -32.1838 28.9062 -9.23691 -26.9542 -9.23695 -25.4103 GPRESSAVG: 4095000 -15.4665 -32.2851 -26.7274 -32.3117 28.7786 -9.10421 -27.4008 -8.89777 -25.4543 TIMING: 4095000 CPU: 10783.1, 0.00260099/step Wall: 10783.1, 0.00260099/step, 4.26634 hours remaining, 211.269531 MB of memory in use. ENERGY: 4095000 625.7190 1838.7882 1833.9030 96.3631 -213191.1937 18320.3704 0.0000 0.0000 34591.0175 -155885.0326 299.4571 -190476.0501 -155783.2372 298.9118 50.7603 79.4721 561631.1545 -4.0556 -4.0474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4095000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4095000 WRITING COORDINATES TO RESTART FILE AT STEP 4095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4096000 -93.4753 -76.8881 339.478 -76.8882 -36.0936 -78.5868 339.477 -78.5873 10.4871 GPRESSURE: 4096000 -65.1313 -19.4071 370.364 -25.4112 7.06374 -76.4203 289.949 -137.031 35.8244 PRESSAVG: 4096000 -7.0464 25.4072 -19.2191 25.4072 29.6601 -21.957 -19.2191 -21.957 -24.4889 GPRESSAVG: 4096000 -6.98743 25.1845 -19.2345 25.9398 29.6638 -22.0781 -18.8057 -22.122 -24.4669 TIMING: 4096000 CPU: 10785.7, 0.00262563/step Wall: 10785.7, 0.00262563/step, 4.30604 hours remaining, 211.394531 MB of memory in use. ENERGY: 4096000 611.8596 1898.8439 1822.1072 96.0995 -213017.7163 18133.2802 0.0000 0.0000 34576.5183 -155879.0076 299.3316 -190455.5258 -155783.2471 299.1832 -39.6939 -7.4144 562569.7559 -0.6251 -0.5969 LDB: ============= START OF LOAD BALANCING ============== 10789.8 LDB: ============== END OF LOAD BALANCING =============== 10789.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10789.8 LDB: ============= START OF LOAD BALANCING ============== 10790.1 LDB: Largest compute 5797 load 0.023656 is 19.7% of average load 0.120321 LDB: Average compute 0.001361 is 1.1% of average load 0.120321 LDB: TIME 10790.1 LOAD: AVG 0.120321 MAX 0.167011 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 10790.1 LOAD: AVG 0.120321 MAX 0.167011 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 10790.1 LOAD: AVG 0.120321 MAX 0.167011 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: ============== END OF LOAD BALANCING =============== 10790.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10790.1 PRESSURE: 4097000 -28.7341 68.2601 -73.5669 68.2603 -157.607 -76.1659 -73.567 -76.1649 -43.1402 GPRESSURE: 4097000 30.6919 60.7864 -96.6082 67.7578 -114.864 -80.2078 -39.2834 -36.2255 -52.2081 PRESSAVG: 4097000 -22.2289 -22.7875 10.7638 -22.7875 5.57799 -30.5398 10.7639 -30.5398 12.6816 GPRESSAVG: 4097000 -22.2414 -22.8428 10.3924 -23.6433 5.7691 -30.8251 10.9029 -30.6454 12.5388 TIMING: 4097000 CPU: 10788.3, 0.00261328/step Wall: 10788.3, 0.00261328/step, 4.28505 hours remaining, 212.039062 MB of memory in use. ENERGY: 4097000 657.2077 1861.5557 1846.4191 112.1826 -213154.3432 18180.5629 0.0000 0.0000 34622.7847 -155873.6306 299.7321 -190496.4153 -155768.6630 298.8590 -76.4937 -45.4601 562952.4950 -1.3231 -1.3112 PRESSURE: 4098000 20.9469 -39.2769 -149.373 -39.2778 87.6965 -78.6873 -149.371 -78.687 -216.035 GPRESSURE: 4098000 48.1618 -63.4461 -103.586 -25.2194 104.841 -50.9903 -144.401 2.37988 -165.907 PRESSAVG: 4098000 -31.6017 23.4419 3.22434 23.4419 -4.39185 -9.5038 3.22438 -9.50382 30.9251 GPRESSAVG: 4098000 -31.8936 23.6781 3.51268 23.8404 -4.33227 -9.46417 2.81227 -9.27654 31.1252 TIMING: 4098000 CPU: 10790.9, 0.00259879/step Wall: 10790.9, 0.00259879/step, 4.26058 hours remaining, 212.039062 MB of memory in use. ENERGY: 4098000 688.3669 1951.9891 1861.7625 112.5501 -212919.1087 18164.7625 0.0000 0.0000 34552.1730 -155587.5047 299.1208 -190139.6777 -155503.0948 299.9661 -35.7973 -4.3014 562479.5347 -1.6895 -1.7002 PRESSURE: 4099000 301.761 -116.822 -46.3063 -116.822 -83.8873 160.826 -46.3057 160.827 481.347 GPRESSURE: 4099000 307.217 -103.227 -8.89559 -137.449 -49.8934 175.507 -111.084 118.868 550.276 PRESSAVG: 4099000 57.0888 15.4555 17.3281 15.4555 -46.9618 5.27469 17.3281 5.27468 -15.4217 GPRESSAVG: 4099000 57.0902 15.1914 17.3768 15.9433 -47.2388 5.71783 17.4921 5.2926 -15.3539 TIMING: 4099000 CPU: 10793.5, 0.00259845/step Wall: 10793.5, 0.00259845/step, 4.2593 hours remaining, 212.039062 MB of memory in use. ENERGY: 4099000 632.4015 1937.8845 1868.9453 100.6157 -213622.9335 18572.4052 0.0000 0.0000 34490.2075 -156020.4738 298.5844 -190510.6813 -155924.5322 298.7152 233.0736 269.1999 561715.3496 -1.7649 -1.8342 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4100000 WRITING COORDINATES TO RESTART FILE AT STEP 4100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4100000 69.1592 17.2574 26.7063 17.2566 18.1609 73.2878 26.7067 73.2881 135.213 GPRESSURE: 4100000 142.825 -38.3802 82.9997 -28.9083 43.6715 47.6754 24.2285 97.8681 141.412 PRESSAVG: 4100000 -20.3472 -27.8574 33.2458 -27.8574 24.7416 6.20735 33.2458 6.20738 -10.6097 GPRESSAVG: 4100000 -20.2793 -27.463 33.1163 -27.8304 24.7646 6.16041 33.5259 5.78795 -10.7458 TIMING: 4100000 CPU: 10796.2, 0.00270586/step Wall: 10796.2, 0.00270586/step, 4.43461 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4100000 647.9998 1886.6431 1851.9483 102.0348 -213132.6995 18199.0340 0.0000 0.0000 34741.7987 -155703.2408 300.7624 -190445.0394 -155605.3122 299.2033 74.1777 109.3029 559941.2896 -2.0718 -2.0868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100000 LDB: ============= START OF LOAD BALANCING ============== 10800.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10800.4 LDB: =============== DONE WITH MIGRATION ================ 10800.4 LDB: ============= START OF LOAD BALANCING ============== 10800.6 LDB: Largest compute 5797 load 0.024420 is 20.3% of average load 0.120261 LDB: Average compute 0.001368 is 1.1% of average load 0.120261 LDB: TIME 10800.6 LOAD: AVG 0.120261 MAX 0.166887 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.59 MB LDB: TIME 10800.6 LOAD: AVG 0.120261 MAX 0.166887 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: TIME 10800.6 LOAD: AVG 0.120261 MAX 0.166887 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: ============== END OF LOAD BALANCING =============== 10800.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10800.6 PRESSURE: 4101000 -79.1308 3.51138 95.9755 3.51103 -175.755 -55.7035 95.9756 -55.7041 -421.287 GPRESSURE: 4101000 -51.7683 -45.0034 47.2727 -29.7537 -125.327 -102.824 141.223 -89.8951 -416.152 PRESSAVG: 4101000 7.25517 -20.1696 -33.0567 -20.1696 18.8428 -6.8933 -33.0567 -6.89333 -10.9539 GPRESSAVG: 4101000 6.96601 -19.9725 -32.636 -20.1522 18.8515 -6.96373 -33.5807 -7.00233 -10.9477 TIMING: 4101000 CPU: 10798.8, 0.00261715/step Wall: 10798.8, 0.00261715/step, 4.2885 hours remaining, 211.332031 MB of memory in use. ENERGY: 4101000 652.3695 1890.9035 1848.2840 93.5885 -213172.4673 18121.4970 0.0000 0.0000 34679.3699 -155886.4548 300.2220 -190565.8246 -155784.7618 299.5756 -225.3909 -197.7491 564417.3814 5.0480 4.9566 PRESSURE: 4102000 22.5133 -106.496 33.2749 -106.497 119.037 -14.4431 33.2753 -14.4427 124.491 GPRESSURE: 4102000 47.4758 -34.1135 53.7657 -180.615 140.453 -76.5464 26.9753 96.0887 169.994 PRESSAVG: 4102000 -42.7795 -26.8081 -8.1395 -26.8081 63.2412 14.6444 -8.13951 14.6444 -6.42777 GPRESSAVG: 4102000 -42.4504 -26.8505 -8.38896 -26.9914 62.8865 14.7893 -7.99684 14.351 -6.65881 TIMING: 4102000 CPU: 10801.4, 0.00260612/step Wall: 10801.4, 0.00260612/step, 4.26969 hours remaining, 211.332031 MB of memory in use. ENERGY: 4102000 655.6623 1859.1211 1868.5639 110.1393 -213182.7488 18275.3547 0.0000 0.0000 34527.3594 -155886.5482 298.9060 -190413.9075 -155793.5940 299.1926 88.6807 119.3078 560968.8687 4.6780 4.5924 PRESSURE: 4103000 114.058 119.632 119.236 119.631 -155.058 22.9282 119.236 22.928 113.431 GPRESSURE: 4103000 103.761 168.362 21.3891 114.249 -78.2785 105.815 252.256 10.0053 162.009 PRESSAVG: 4103000 -29.8508 11.7637 11.9461 11.7637 43.2406 -8.40159 11.9461 -8.4016 3.04687 GPRESSAVG: 4103000 -30.4251 11.6864 11.444 11.5881 43.6015 -8.24386 12.1063 -8.04486 3.40453 TIMING: 4103000 CPU: 10804, 0.00260018/step Wall: 10804, 0.00260018/step, 4.25923 hours remaining, 211.332031 MB of memory in use. ENERGY: 4103000 657.5916 1840.6866 1837.9614 97.0448 -213181.5033 18183.4951 0.0000 0.0000 34568.2121 -155996.5118 299.2597 -190564.7239 -155908.5309 298.7740 24.1437 62.4973 561113.2074 5.4789 5.5270 PRESSURE: 4104000 -4.34478 52.3418 -149.618 52.3413 -115.712 226.605 -149.617 226.605 -47.9098 GPRESSURE: 4104000 59.5936 108.148 -129.441 88.8714 -104.354 197.493 -192.46 251.818 -26.6955 PRESSAVG: 4104000 -27.8601 -16.0318 15.188 -16.0318 3.18719 35.354 15.188 35.354 29.4975 GPRESSAVG: 4104000 -27.7118 -16.4043 15.3729 -15.5388 3.09687 35.1998 14.7277 35.2826 29.2623 TIMING: 4104000 CPU: 10806.6, 0.00259952/step Wall: 10806.6, 0.00259952/step, 4.25743 hours remaining, 211.332031 MB of memory in use. ENERGY: 4104000 609.0762 1828.9871 1873.0828 101.4357 -213094.4589 18162.6739 0.0000 0.0000 34557.0495 -155962.1537 299.1630 -190519.2032 -155870.3841 298.6368 -55.9887 -23.8188 562006.7014 1.6082 1.5491 LDB: ============= START OF LOAD BALANCING ============== 10810.8 LDB: ============== END OF LOAD BALANCING =============== 10810.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10810.8 LDB: ============= START OF LOAD BALANCING ============== 10811 LDB: Largest compute 5797 load 0.024517 is 20.4% of average load 0.120367 LDB: Average compute 0.001369 is 1.1% of average load 0.120367 LDB: TIME 10811 LOAD: AVG 0.120367 MAX 0.166748 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 10811 LOAD: AVG 0.120367 MAX 0.166748 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 10811 LOAD: AVG 0.120367 MAX 0.166748 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 10811 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10811 PRESSURE: 4105000 -73.1511 -116.675 -68.2771 -116.676 -109.005 -77.8146 -68.2769 -77.8148 13.8799 GPRESSURE: 4105000 -24.127 -178.858 -54.516 -88.9235 -102.962 -27.1147 -29.0559 -96.5802 49.6618 PRESSAVG: 4105000 2.43987 -2.45751 7.84059 -2.4575 -4.77 -0.0138881 7.8406 -0.0138986 12.6882 GPRESSAVG: 4105000 2.7902 -2.51747 7.97687 -2.65812 -4.92381 -0.0732868 8.12111 -0.654609 12.7805 TIMING: 4105000 CPU: 10809.2, 0.00261167/step Wall: 10809.2, 0.00261166/step, 4.2766 hours remaining, 212.292969 MB of memory in use. ENERGY: 4105000 662.8743 1870.3007 1859.0465 111.3027 -212589.4614 18159.1061 0.0000 0.0000 34529.9085 -155396.9225 298.9281 -189926.8310 -155306.0474 299.2748 -56.0920 -25.8092 563072.8289 3.4527 3.5490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4105000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4105000 WRITING COORDINATES TO RESTART FILE AT STEP 4105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4106000 -106.377 -74.736 -108.458 -74.7373 -217.025 57.3201 -108.459 57.32 -122.843 GPRESSURE: 4106000 -84.5912 -57.517 -131.144 -202.799 -206.48 29.4687 -88.1233 93.0247 -66.3571 PRESSAVG: 4106000 38.3136 -25.103 -12.0042 -25.103 1.47143 -35.4485 -12.0042 -35.4485 -41.1538 GPRESSAVG: 4106000 37.8257 -24.9001 -12.2064 -25.4931 1.70137 -35.9313 -12.2919 -35.0519 -41.064 TIMING: 4106000 CPU: 10811.9, 0.00266892/step Wall: 10811.9, 0.00266892/step, 4.36962 hours remaining, 212.550781 MB of memory in use. ENERGY: 4106000 646.5143 1878.6888 1842.3993 122.6981 -212791.0764 18079.6341 0.0000 0.0000 34341.6235 -155879.5183 297.2981 -190221.1418 -155783.5991 299.3143 -148.7483 -119.1428 562086.3076 -0.4562 -0.5123 PRESSURE: 4107000 16.8198 -55.4535 -21.6364 -55.4535 18.8933 15.8554 -21.6358 15.8567 -76.3471 GPRESSURE: 4107000 64.0005 -58.4445 79.2473 -7.56365 25.1201 3.92181 -75.6923 -40.5052 -20.8834 PRESSAVG: 4107000 39.0398 16.6869 -8.43976 16.6869 3.18521 -7.04544 -8.43971 -7.04545 -24.6082 GPRESSAVG: 4107000 39.1287 16.8687 -8.59725 16.4416 3.36446 -6.80608 -8.04143 -6.86722 -24.8487 TIMING: 4107000 CPU: 10814.5, 0.00259294/step Wall: 10814.5, 0.00259294/step, 4.2445 hours remaining, 212.550781 MB of memory in use. ENERGY: 4107000 619.1237 1877.4410 1858.4368 109.6892 -212769.7056 18172.0241 0.0000 0.0000 34558.6542 -155574.3365 299.1769 -190132.9908 -155476.6440 299.2148 -13.5447 22.7457 563933.2729 5.8723 5.8815 PRESSURE: 4108000 -328.821 44.2157 -17.214 44.2154 -418.394 175.883 -17.2122 175.884 -163.479 GPRESSURE: 4108000 -200.096 110.304 -38.8829 75.9826 -403.395 294.508 -34.7592 175.878 -209.385 PRESSAVG: 4108000 38.7953 9.15693 -12.0138 9.15693 -5.26757 46.9261 -12.0138 46.926 -44.0232 GPRESSAVG: 4108000 38.8657 8.98716 -11.6848 9.29856 -5.39764 46.8806 -12.104 46.2547 -43.8576 TIMING: 4108000 CPU: 10817.1, 0.0025954/step Wall: 10817.1, 0.0025954/step, 4.2478 hours remaining, 212.550781 MB of memory in use. ENERGY: 4108000 669.7437 1850.2302 1840.9117 104.2864 -212394.8860 17816.2883 0.0000 0.0000 34576.2289 -155537.1969 299.3291 -190113.4258 -155441.2068 300.2328 -303.5648 -270.9585 565116.4282 -3.4985 -3.4632 LDB: ============= START OF LOAD BALANCING ============== 10821.2 LDB: ============== END OF LOAD BALANCING =============== 10821.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10821.2 LDB: ============= START OF LOAD BALANCING ============== 10821.5 LDB: Largest compute 5797 load 0.025333 is 21.0% of average load 0.120361 LDB: Average compute 0.001363 is 1.1% of average load 0.120361 LDB: TIME 10821.5 LOAD: AVG 0.120361 MAX 0.166818 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 10821.5 LOAD: AVG 0.120361 MAX 0.166818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: TIME 10821.5 LOAD: AVG 0.120361 MAX 0.166818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: ============== END OF LOAD BALANCING =============== 10821.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10821.5 PRESSURE: 4109000 -24.9932 8.48791 -34.4838 8.48777 4.41814 136.861 -34.4838 136.86 -62.0618 GPRESSURE: 4109000 15.7945 40.1692 -75.1798 -15.9094 47.0666 145.568 -23.9967 126.588 -47.9294 PRESSAVG: 4109000 -10.8649 4.82385 5.79662 4.82382 15.7604 -23.5171 5.79663 -23.517 4.24904 GPRESSAVG: 4109000 -10.9612 4.80351 5.73011 4.70973 15.9418 -23.1642 5.96736 -23.6146 4.30545 TIMING: 4109000 CPU: 10819.7, 0.00261519/step Wall: 10819.7, 0.00261519/step, 4.27946 hours remaining, 211.839844 MB of memory in use. ENERGY: 4109000 640.1452 1848.7517 1871.6237 102.2558 -212957.8667 18110.1177 0.0000 0.0000 34655.0643 -155729.9082 300.0116 -190384.9725 -155629.0132 299.4422 -27.5456 4.9772 562225.6777 3.0482 3.0954 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4110000 WRITING COORDINATES TO RESTART FILE AT STEP 4110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4110000 143.597 29.0885 10.8416 29.09 265.944 -61.4346 10.8405 -61.4338 -195.875 GPRESSURE: 4110000 142.338 8.35705 9.09746 -29.5698 267.739 -155.241 28.5739 26.96 -106.977 PRESSAVG: 4110000 13.6234 13.5706 -37.3047 13.5706 -13.3497 -5.55574 -37.3048 -5.55576 -0.00612719 GPRESSAVG: 4110000 13.4988 13.2529 -37.1779 14.0411 -13.827 -6.13798 -37.2314 -5.06907 0.319907 TIMING: 4110000 CPU: 10822.3, 0.00260315/step Wall: 10822.3, 0.00260315/step, 4.25905 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4110000 645.2717 1936.0803 1847.2625 112.1121 -213217.8478 18415.0903 0.0000 0.0000 34677.5510 -155584.4799 300.2062 -190262.0309 -155487.2516 299.5760 71.2221 101.0332 562192.0103 0.0892 -0.0028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4110000 WRITING VELOCITIES TO RESTART FILE AT STEP 4110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4111000 -196.053 -83.0891 44.1299 -83.0889 82.9517 35.3796 44.1295 35.3797 -145.265 GPRESSURE: 4111000 -172.926 -156.589 62.2118 -165.482 120.854 27.3651 48.1557 23.2299 -106.865 PRESSAVG: 4111000 -7.72406 -23.7405 18.5088 -23.7406 11.8329 25.8282 18.5088 25.8282 -3.36821 GPRESSAVG: 4111000 -7.48595 -23.583 18.489 -23.7271 11.8362 26.2568 18.6478 25.4232 -3.93567 TIMING: 4111000 CPU: 10824.9, 0.00260599/step Wall: 10824.9, 0.00260599/step, 4.26297 hours remaining, 212.039062 MB of memory in use. ENERGY: 4111000 648.1454 1931.0167 1852.4081 111.8265 -213016.0371 18056.8992 0.0000 0.0000 34599.3160 -155816.4253 299.5289 -190415.7412 -155723.6368 299.1445 -86.1221 -52.9792 561220.0521 0.2469 0.1382 PRESSURE: 4112000 90.667 -60.229 49.318 -60.2297 -121.93 65.6207 49.3177 65.6215 -98.4761 GPRESSURE: 4112000 116.178 7.39465 69.6169 -154.351 -119.492 25.2194 88.3806 149.083 -30.1073 PRESSAVG: 4112000 -2.26715 -32.1427 -5.02697 -32.1427 -10.9627 12.1136 -5.02695 12.1136 9.16483 GPRESSAVG: 4112000 -2.57857 -32.225 -5.58097 -32.402 -10.6853 12.3114 -5.29392 12.2548 9.52195 TIMING: 4112000 CPU: 10827.5, 0.00260102/step Wall: 10827.5, 0.00260102/step, 4.25412 hours remaining, 212.039062 MB of memory in use. ENERGY: 4112000 665.8462 1882.8584 1816.4666 88.2813 -212752.7251 18116.4895 0.0000 0.0000 34550.9176 -155631.8656 299.1099 -190182.7832 -155538.8244 299.2682 -43.2465 -11.1406 563285.7654 -1.3550 -1.2473 LDB: ============= START OF LOAD BALANCING ============== 10831.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10831.7 LDB: =============== DONE WITH MIGRATION ================ 10831.7 LDB: ============= START OF LOAD BALANCING ============== 10831.9 LDB: Largest compute 5797 load 0.026144 is 21.7% of average load 0.120317 LDB: Average compute 0.001365 is 1.1% of average load 0.120317 LDB: TIME 10831.9 LOAD: AVG 0.120317 MAX 0.165237 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 10831.9 LOAD: AVG 0.120317 MAX 0.165238 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.98 MB LDB: TIME 10831.9 LOAD: AVG 0.120317 MAX 0.165238 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10831.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10831.9 PRESSURE: 4113000 -10.0299 -106.473 -68.5047 -106.472 -174.431 -33.0612 -68.5051 -33.0616 -268.497 GPRESSURE: 4113000 28.5372 -134.591 -45.0675 -158.84 -214.541 -18.1768 -61.8326 28.1722 -191.052 PRESSAVG: 4113000 -3.5749 -12.504 25.4519 -12.504 -36.9291 9.42098 25.4519 9.42101 46.3447 GPRESSAVG: 4113000 -3.36261 -12.2617 25.9809 -12.5386 -36.951 9.12691 25.6745 9.26374 46.2386 TIMING: 4113000 CPU: 10830.1, 0.00261937/step Wall: 10830.1, 0.00261937/step, 4.2834 hours remaining, 212.808594 MB of memory in use. ENERGY: 4113000 666.5586 1883.2846 1841.4489 110.9710 -212780.8645 18012.4184 0.0000 0.0000 35044.6514 -155221.5315 303.3842 -190266.1829 -155127.1420 300.7013 -150.9860 -125.6852 563360.9182 1.9469 1.9750 PRESSURE: 4114000 51.3963 -29.6484 6.69778 -29.6479 113.909 49.6985 6.69833 49.6973 151.396 GPRESSURE: 4114000 1.59992 -37.9144 49.2402 -63.6472 183.538 106.457 -20.3274 -12.0106 228.973 PRESSAVG: 4114000 0.538799 -11.3927 25.232 -11.3927 12.7174 -10.1472 25.232 -10.1472 -11.5564 GPRESSAVG: 4114000 0.0416627 -11.7458 25.159 -11.1664 13.0118 -10.5233 25.1602 -10.0523 -11.3245 TIMING: 4114000 CPU: 10832.7, 0.00259451/step Wall: 10832.7, 0.00259451/step, 4.24202 hours remaining, 212.878906 MB of memory in use. ENERGY: 4114000 626.2110 1891.6767 1842.4937 119.1870 -212800.4737 18257.6578 0.0000 0.0000 34738.1667 -155325.0808 300.7310 -190063.2475 -155220.2997 300.4038 105.5673 138.0369 561750.5744 0.5666 0.5763 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4115000 WRITING COORDINATES TO RESTART FILE AT STEP 4115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4115000 273.019 35.4937 27.0282 35.4932 -39.496 -81.1457 27.0282 -81.1459 125.984 GPRESSURE: 4115000 244.949 90.5184 -53.4457 -11.1366 44.7788 -96.7243 42.3779 -106.514 170.824 PRESSAVG: 4115000 -6.71661 22.2559 9.55285 22.2559 25.7059 -30.7678 9.55281 -30.7678 -4.37678 GPRESSAVG: 4115000 -6.55407 22.7521 9.83357 22.2195 25.3586 -30.8017 9.29236 -30.5364 -4.32877 TIMING: 4115000 CPU: 10835.4, 0.00261673/step Wall: 10835.4, 0.00261673/step, 4.27762 hours remaining, 212.878906 MB of memory in use. ENERGY: 4115000 647.6758 1896.0886 1850.9150 115.6841 -213277.0930 18405.9936 0.0000 0.0000 34887.6355 -155473.1004 302.0249 -190360.7359 -155377.7550 300.3047 119.8357 153.5174 562257.4558 4.8708 4.8253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4115000 PRESSURE: 4116000 78.0167 -105.578 16.3467 -105.579 -23.2578 16.0648 16.3448 16.0669 -167.194 GPRESSURE: 4116000 101.178 -94.3629 71.2629 -82.0148 0.812205 -46.1021 -75.2684 96.7238 -127.902 PRESSAVG: 4116000 -35.9551 20.5733 15.9958 20.5733 16.7102 3.55767 15.9958 3.55771 7.74764 GPRESSAVG: 4116000 -35.91 20.7576 15.8882 20.3318 16.7672 3.79759 16.4631 3.51253 7.4134 TIMING: 4116000 CPU: 10838, 0.00259515/step Wall: 10838, 0.00259515/step, 4.24162 hours remaining, 212.878906 MB of memory in use. ENERGY: 4116000 657.3015 1922.7248 1806.7744 96.8073 -212892.1824 18059.6262 0.0000 0.0000 34753.4220 -155595.5263 300.8630 -190348.9482 -155496.3872 299.9904 -37.4785 -8.6373 560976.2841 -3.8324 -3.9098 LDB: ============= START OF LOAD BALANCING ============== 10842.1 LDB: ============== END OF LOAD BALANCING =============== 10842.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10842.1 LDB: ============= START OF LOAD BALANCING ============== 10842.4 LDB: Largest compute 5797 load 0.025988 is 21.6% of average load 0.120289 LDB: Average compute 0.001366 is 1.1% of average load 0.120289 LDB: TIME 10842.4 LOAD: AVG 0.120289 MAX 0.166658 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.535 MB LDB: TIME 10842.4 LOAD: AVG 0.120289 MAX 0.166658 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.535 MB LDB: TIME 10842.4 LOAD: AVG 0.120289 MAX 0.166658 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.535 MB LDB: ============== END OF LOAD BALANCING =============== 10842.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10842.4 PRESSURE: 4117000 -293.443 -91.5734 -87.1714 -91.5722 -276.029 -217.602 -87.1719 -217.603 20.7158 GPRESSURE: 4117000 -236.558 -146.377 -133.521 8.08801 -255.937 -249.92 -152.168 -213.435 45.6638 PRESSAVG: 4117000 -4.72366 -2.29661 21.3396 -2.29661 -26.5259 9.32924 21.3396 9.32922 38.4833 GPRESSAVG: 4117000 -5.01074 -2.38914 21.0692 -1.88007 -26.435 9.46175 21.0714 8.85117 38.6578 TIMING: 4117000 CPU: 10840.5, 0.00259542/step Wall: 10840.5, 0.00259542/step, 4.24135 hours remaining, 211.785156 MB of memory in use. ENERGY: 4117000 673.5550 1827.2177 1863.7475 122.9296 -212699.0195 17935.5284 0.0000 0.0000 34465.2541 -155810.7872 298.3684 -190276.0413 -155717.2361 299.2847 -182.9186 -148.9437 564009.3452 2.4112 2.4040 PRESSURE: 4118000 292.889 -21.4397 -68.7194 -21.4395 102.347 -76.4607 -68.7196 -76.4607 154.81 GPRESSURE: 4118000 303.651 16.4887 19.7642 29.1744 199.345 -51.6109 -122.711 -143.326 146.383 PRESSAVG: 4118000 10.4258 -2.60857 -9.67494 -2.60858 -19.102 5.01325 -9.67496 5.01321 12.5938 GPRESSAVG: 4118000 10.7315 -2.84315 -9.08837 -2.54617 -18.8443 4.95418 -9.41277 5.00278 12.1969 TIMING: 4118000 CPU: 10843.1, 0.00258263/step Wall: 10843.1, 0.00258263/step, 4.21974 hours remaining, 211.855469 MB of memory in use. ENERGY: 4118000 605.9350 1867.6931 1871.9594 107.0347 -213114.6961 18449.7971 0.0000 0.0000 34386.9755 -155825.3014 297.6907 -190212.2769 -155726.3625 299.1642 183.3488 216.4594 561942.9627 1.3059 1.3614 PRESSURE: 4119000 -181.774 -116.579 48.8663 -116.58 -84.2435 130.739 48.8656 130.738 -45.1077 GPRESSURE: 4119000 -197.862 -153.415 25.8167 -34.1315 -24.9112 158.511 85.0259 135.469 12.6307 PRESSAVG: 4119000 -2.20613 -18.1167 -18.3882 -18.1167 3.75273 6.1482 -18.3881 6.14817 6.26586 GPRESSAVG: 4119000 -2.34614 -18.0082 -18.8571 -18.0494 3.63923 5.43245 -18.1544 6.47277 6.53074 TIMING: 4119000 CPU: 10845.7, 0.00259546/step Wall: 10845.7, 0.00259546/step, 4.23998 hours remaining, 211.855469 MB of memory in use. ENERGY: 4119000 641.1741 1886.7382 1838.5211 109.0444 -213600.2162 18234.1103 0.0000 0.0000 34458.6208 -156432.0074 298.3109 -190890.6281 -156338.3475 297.8807 -103.7083 -70.0477 562490.4374 2.6042 2.6079 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4120000 WRITING COORDINATES TO RESTART FILE AT STEP 4120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4120000 457.677 -53.5487 17.7037 -53.5477 51.6161 -71.0915 17.7045 -71.0922 -94.6255 GPRESSURE: 4120000 465.735 -98.3568 -24.6805 -58.135 119.719 -113.731 130.829 -41.6515 -67.3184 PRESSAVG: 4120000 15.8319 -26.1177 -5.20782 -26.1177 3.95869 0.747301 -5.20781 0.747277 -9.39707 GPRESSAVG: 4120000 15.6867 -26.4133 -5.15022 -26.2999 4.05665 1.04836 -5.32728 0.489574 -9.35482 TIMING: 4120000 CPU: 10848.4, 0.00267451/step Wall: 10848.4, 0.00267451/step, 4.36837 hours remaining, 211.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4120000 606.8675 1848.0863 1848.5758 97.5073 -213141.1749 18375.6921 0.0000 0.0000 34233.2790 -156131.1668 296.3601 -190364.4458 -156038.2220 297.8797 138.2226 172.7118 561775.8819 3.4645 3.4628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4120000 LDB: ============= START OF LOAD BALANCING ============== 10852.5 LDB: ============== END OF LOAD BALANCING =============== 10852.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10852.5 LDB: ============= START OF LOAD BALANCING ============== 10852.8 LDB: Largest compute 5797 load 0.026031 is 21.6% of average load 0.120293 LDB: Average compute 0.001364 is 1.1% of average load 0.120293 LDB: TIME 10852.8 LOAD: AVG 0.120293 MAX 0.164453 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.844 MB LDB: TIME 10852.8 LOAD: AVG 0.120293 MAX 0.164453 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 10852.8 LOAD: AVG 0.120293 MAX 0.164453 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: ============== END OF LOAD BALANCING =============== 10852.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10852.8 PRESSURE: 4121000 127.687 -138.787 -81.75 -138.787 -183.614 23.3275 -81.7497 23.328 -46.0959 GPRESSURE: 4121000 147.426 -139.627 -49.256 -124.477 -166.897 50.0797 -145.478 74.5697 12.8807 PRESSAVG: 4121000 4.31109 -23.8062 29.9791 -23.8062 21.2067 24.7473 29.9791 24.7474 -1.96506 GPRESSAVG: 4121000 4.26459 -23.7017 29.6877 -23.6621 21.0935 24.6599 30.078 24.7479 -1.89718 TIMING: 4121000 CPU: 10851, 0.00260068/step Wall: 10851, 0.00260068/step, 4.24705 hours remaining, 211.582031 MB of memory in use. ENERGY: 4121000 686.9746 1841.0006 1846.4261 115.6449 -212850.1608 18221.5038 0.0000 0.0000 34424.0124 -155714.5984 298.0113 -190138.6108 -155621.3164 298.7736 -34.0077 -2.1966 562498.9247 7.8509 7.8203 PRESSURE: 4122000 -181.45 -33.6797 -127.886 -33.6791 -47.6042 17.0689 -127.886 17.0692 -415.572 GPRESSURE: 4122000 -122.333 -16.0098 -83.0731 -75.5294 -84.3209 -51.6301 -164.337 96.943 -338.461 PRESSAVG: 4122000 -6.42154 -7.65252 -6.12622 -7.65254 4.15101 23.4477 -6.12622 23.4478 9.55905 GPRESSAVG: 4122000 -6.26025 -7.83568 -5.7541 -7.61157 3.93589 23.2944 -6.54607 23.1323 9.63538 TIMING: 4122000 CPU: 10853.6, 0.00259516/step Wall: 10853.6, 0.00259516/step, 4.23732 hours remaining, 211.785156 MB of memory in use. ENERGY: 4122000 660.2406 1850.9162 1866.0809 99.5991 -212199.6144 17703.5053 0.0000 0.0000 34431.0062 -155588.2661 298.0719 -190019.2723 -155496.1426 299.1050 -214.8756 -181.7050 562741.4728 2.4295 2.4370 PRESSURE: 4123000 -394.234 -173.481 -40.8052 -173.481 69.1174 117.105 -40.8038 117.105 -70.3491 GPRESSURE: 4123000 -319.322 -126.591 -124.348 -113.77 75.5681 73.2327 -63.0097 105.689 -52.0278 PRESSAVG: 4123000 0.537451 3.59863 -37.6451 3.59863 56.4265 -6.62827 -37.6451 -6.6283 -36.97 GPRESSAVG: 4123000 0.27944 4.13632 -37.5813 3.23546 56.605 -6.93965 -37.3696 -6.68193 -36.9261 TIMING: 4123000 CPU: 10856.2, 0.00259202/step Wall: 10856.2, 0.00259202/step, 4.23147 hours remaining, 211.785156 MB of memory in use. ENERGY: 4123000 611.4366 1883.4798 1878.0893 95.4232 -212711.5529 18011.5089 0.0000 0.0000 34668.3590 -155563.2560 300.1266 -190231.6150 -155465.4959 299.6883 -131.8219 -98.5938 563618.7541 6.6646 6.6528 PRESSURE: 4124000 -246.683 -17.1128 69.7368 -17.1128 -32.0359 25.1057 69.7378 25.1073 -154.255 GPRESSURE: 4124000 -206.746 -16.4069 74.7068 18.8151 12.8075 62.6692 76.6891 71.9143 -136.681 PRESSAVG: 4124000 0.0324799 -1.84586 -0.247896 -1.84589 2.18606 18.4151 -0.247894 18.4151 -2.56774 GPRESSAVG: 4124000 0.0737411 -1.48219 -0.332535 -2.19416 2.40927 19.1905 -0.299826 17.8932 -2.83814 TIMING: 4124000 CPU: 10858.8, 0.0026025/step Wall: 10858.8, 0.0026025/step, 4.24786 hours remaining, 211.785156 MB of memory in use. ENERGY: 4124000 631.3427 1886.1328 1835.1131 104.8567 -212355.3948 17845.7036 0.0000 0.0000 34405.7964 -155646.4495 297.8536 -190052.2459 -155555.6793 299.4064 -144.3246 -110.2062 563185.3405 -0.1164 -0.1184 LDB: ============= START OF LOAD BALANCING ============== 10862.9 LDB: ============== END OF LOAD BALANCING =============== 10862.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10862.9 LDB: ============= START OF LOAD BALANCING ============== 10863.2 LDB: Largest compute 5797 load 0.026804 is 22.3% of average load 0.120188 LDB: Average compute 0.001364 is 1.1% of average load 0.120188 LDB: TIME 10863.2 LOAD: AVG 0.120188 MAX 0.167125 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 10863.2 LOAD: AVG 0.120188 MAX 0.167125 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: TIME 10863.2 LOAD: AVG 0.120188 MAX 0.167125 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: ============== END OF LOAD BALANCING =============== 10863.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10863.2 PRESSURE: 4125000 -376.98 103.715 87.2272 103.715 -325.741 -36.1899 87.2293 -36.1902 -146.244 GPRESSURE: 4125000 -334.587 73.1223 77.6067 117.28 -279.836 77.8068 108.474 -99.4695 -143.882 PRESSAVG: 4125000 -0.617398 10.0478 2.55128 10.0478 27.0579 11.212 2.55128 11.2121 -30.8634 GPRESSAVG: 4125000 -0.715044 9.73426 2.83261 10.4425 26.8752 11.1993 2.57636 11.8011 -30.5808 TIMING: 4125000 CPU: 10861.4, 0.00262008/step Wall: 10861.4, 0.00262008/step, 4.27583 hours remaining, 211.269531 MB of memory in use. ENERGY: 4125000 658.4019 1865.7003 1871.8487 102.8790 -212382.0652 17763.5325 0.0000 0.0000 34582.9288 -155536.7740 299.3871 -190119.7028 -155442.4344 299.1974 -282.9881 -252.7684 564267.1181 -1.4743 -1.4736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4125000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4125000 WRITING COORDINATES TO RESTART FILE AT STEP 4125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4126000 -134.04 10.7574 0.448982 10.7572 9.31812 -19.9916 0.44887 -19.9922 27.1924 GPRESSURE: 4126000 -111.32 101.714 1.00756 4.00528 9.94032 -26.6789 49.3645 -32.6481 89.7905 PRESSAVG: 4126000 2.73727 -5.75555 -11.6851 -5.75552 2.06494 3.02352 -11.6851 3.02354 15.7194 GPRESSAVG: 4126000 2.88423 -5.78792 -11.9953 -5.71952 2.0789 3.29084 -11.4448 3.26198 15.969 TIMING: 4126000 CPU: 10864, 0.00262225/step Wall: 10864, 0.00262225/step, 4.27865 hours remaining, 211.472656 MB of memory in use. ENERGY: 4126000 653.2162 1810.3439 1838.4043 100.9903 -212943.0121 18223.1200 0.0000 0.0000 34716.7401 -155600.1973 300.5455 -190316.9374 -155494.8046 299.5627 -32.5099 -3.8630 561786.8246 6.8405 6.9774 PRESSURE: 4127000 124.989 -67.803 91.0256 -67.803 78.5824 -179.959 91.0249 -179.96 -195.877 GPRESSURE: 4127000 122.942 -89.565 172.779 -82.8444 104.048 -195.072 93.2082 -87.2878 -128.701 PRESSAVG: 4127000 -20.4236 9.92192 -27.9368 9.92189 23.5667 31.0673 -27.9368 31.0673 -0.750023 GPRESSAVG: 4127000 -20.3809 9.83819 -27.5682 9.52519 23.5538 30.9486 -28.3486 30.83 -0.709368 TIMING: 4127000 CPU: 10866.6, 0.00260099/step Wall: 10866.6, 0.00260099/step, 4.24323 hours remaining, 211.472656 MB of memory in use. ENERGY: 4127000 666.7155 1866.1630 1830.6576 105.4433 -213225.2329 18449.5801 0.0000 0.0000 34507.9840 -155798.6893 298.7383 -190306.6733 -155700.7401 299.5217 2.5649 32.7631 563446.5979 0.7977 0.8212 PRESSURE: 4128000 256.151 -39.7108 -45.6475 -39.7111 61.0168 10.6643 -45.6481 10.6635 93.8526 GPRESSURE: 4128000 296.676 -72.3894 -94.8982 -54.0528 105.613 -25.8942 -69.1937 82.4178 115.203 PRESSAVG: 4128000 3.05097 -1.31938 39.876 -1.31936 4.66728 -7.75875 39.8759 -7.75875 20.4537 GPRESSAVG: 4128000 3.05725 -1.41514 39.446 -1.24209 4.74918 -7.44505 40.0961 -8.13736 20.2823 TIMING: 4128000 CPU: 10869.2, 0.00258479/step Wall: 10869.2, 0.00258479/step, 4.21608 hours remaining, 211.472656 MB of memory in use. ENERGY: 4128000 639.0916 1895.9157 1831.0523 107.4352 -213542.5561 18494.8559 0.0000 0.0000 34785.1455 -155789.0600 301.1377 -190574.2055 -155689.8855 298.7684 137.0066 172.4977 562953.7866 9.3906 9.3629 LDB: ============= START OF LOAD BALANCING ============== 10873.4 LDB: ============== END OF LOAD BALANCING =============== 10873.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10873.4 LDB: ============= START OF LOAD BALANCING ============== 10873.6 LDB: Largest compute 5797 load 0.026494 is 22.0% of average load 0.120373 LDB: Average compute 0.001357 is 1.1% of average load 0.120373 LDB: TIME 10873.6 LOAD: AVG 0.120373 MAX 0.165409 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 10873.6 LOAD: AVG 0.120373 MAX 0.165409 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 10873.6 LOAD: AVG 0.120373 MAX 0.165409 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 10873.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10873.6 PRESSURE: 4129000 149.628 -153.408 -228.543 -153.407 121.57 47.1503 -228.542 47.1504 -183.488 GPRESSURE: 4129000 112.242 -18.8858 -160.496 -157.773 212.427 -54.135 -182.357 131.354 -140.316 PRESSAVG: 4129000 7.11696 -23.6277 -5.7455 -23.6277 -1.61981 -6.77167 -5.74551 -6.77169 10.1817 GPRESSAVG: 4129000 7.23358 -23.9891 -5.68526 -23.6117 -1.61872 -7.14154 -6.03297 -6.33335 10.0204 TIMING: 4129000 CPU: 10871.8, 0.00259582/step Wall: 10871.8, 0.00259582/step, 4.23334 hours remaining, 212.109375 MB of memory in use. ENERGY: 4129000 644.7856 1923.5504 1844.7233 105.2104 -213123.3204 18416.9944 0.0000 0.0000 34449.3068 -155738.7495 298.2303 -190188.0563 -155651.1236 299.0744 29.2367 61.4508 561616.8329 5.2263 5.2118 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4130000 WRITING COORDINATES TO RESTART FILE AT STEP 4130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4130000 232.543 67.8764 -123.768 67.8754 -104.3 158.55 -123.768 158.55 -58.9503 GPRESSURE: 4130000 222.636 46.01 -138.635 58.2294 -1.33659 163.153 -230.267 104.237 -60.9308 PRESSAVG: 4130000 -20.6688 -18.9838 -41.2229 -18.9838 37.6219 33.6182 -41.2229 33.6182 -2.1063 GPRESSAVG: 4130000 -20.7893 -18.4381 -41.0543 -19.0141 37.627 33.647 -41.16 33.7061 -1.95983 TIMING: 4130000 CPU: 10874.4, 0.00261353/step Wall: 10874.4, 0.00261353/step, 4.26151 hours remaining, 212.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4130000 624.6247 1865.6819 1838.0751 104.2474 -212835.9724 18136.2569 0.0000 0.0000 34575.6470 -155691.4394 299.3240 -190267.0864 -155599.4664 298.7035 23.0978 53.4563 561306.3439 4.9490 4.9593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4130000 PRESSURE: 4131000 -248.935 152.143 -101.513 152.143 144.997 88.8949 -101.512 88.8939 171.453 GPRESSURE: 4131000 -234.973 192.675 -188.049 181.109 186.336 97.2988 -36.6188 50.1484 217.463 PRESSAVG: 4131000 36.8672 -27.3002 5.24783 -27.3001 -15.9834 7.4127 5.24782 7.41271 -15.3537 GPRESSAVG: 4131000 36.6255 -27.2249 5.80529 -27.428 -15.9416 7.64048 5.34959 7.27809 -15.1703 TIMING: 4131000 CPU: 10877, 0.00260271/step Wall: 10877, 0.00260271/step, 4.24315 hours remaining, 212.308594 MB of memory in use. ENERGY: 4131000 613.0806 1890.7836 1843.3625 105.2238 -213228.1442 18185.3349 0.0000 0.0000 34584.4448 -156005.9140 299.4002 -190590.3588 -155912.7787 299.1998 22.5052 56.2753 560757.1005 1.8434 1.8379 PRESSURE: 4132000 95.5743 -66.7864 0.234711 -66.7858 194.317 -25.108 0.233578 -25.1078 -200.485 GPRESSURE: 4132000 94.5726 -83.6864 -65.8868 33.1964 285.049 -34.2501 72.4835 -18.1948 -183.761 PRESSAVG: 4132000 8.14415 -20.2479 14.3466 -20.2478 24.4312 31.439 14.3467 31.439 -8.79936 GPRESSAVG: 4132000 8.30739 -20.3888 14.4605 -20.0607 24.3596 31.2647 13.8797 31.6017 -8.93583 TIMING: 4132000 CPU: 10879.6, 0.0026044/step Wall: 10879.6, 0.0026044/step, 4.24517 hours remaining, 212.308594 MB of memory in use. ENERGY: 4132000 627.7494 1938.4932 1830.7633 104.3839 -212795.5233 18091.8549 0.0000 0.0000 34334.7505 -155867.5281 297.2386 -190202.2785 -155785.8895 298.9569 29.8020 65.2870 560378.3455 7.9253 7.9104 LDB: ============= START OF LOAD BALANCING ============== 10883.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10883.8 LDB: =============== DONE WITH MIGRATION ================ 10883.8 LDB: ============= START OF LOAD BALANCING ============== 10884 LDB: Largest compute 5797 load 0.025932 is 21.6% of average load 0.120250 LDB: Average compute 0.001360 is 1.1% of average load 0.120250 LDB: TIME 10884 LOAD: AVG 0.12025 MAX 0.166655 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 10884 LOAD: AVG 0.12025 MAX 0.166655 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: TIME 10884 LOAD: AVG 0.12025 MAX 0.166655 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10884 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10884.1 PRESSURE: 4133000 68.0218 -167.105 154.292 -167.104 -89.9578 -87.8364 154.292 -87.8369 -222.57 GPRESSURE: 4133000 85.8855 -198.361 226.232 -110.304 -107.112 -40.9819 64.3756 -50.4504 -134.747 PRESSAVG: 4133000 15.5693 -39.6885 0.907925 -39.6885 2.81426 -30.3936 0.907868 -30.3935 -2.39879 GPRESSAVG: 4133000 15.2024 -39.7028 0.570488 -39.4652 2.71807 -30.5491 1.57047 -30.1641 -2.0882 TIMING: 4133000 CPU: 10882.3, 0.00261536/step Wall: 10882.3, 0.00261536/step, 4.26232 hours remaining, 210.812500 MB of memory in use. ENERGY: 4133000 650.3213 1867.0239 1887.5456 125.9741 -212811.1788 18196.4367 0.0000 0.0000 34244.5008 -155839.3764 296.4573 -190083.8772 -155740.8521 299.0240 -81.5019 -51.9913 562586.4160 5.3283 5.2774 PRESSURE: 4134000 124.479 -150.724 96.76 -150.725 -82.0069 -59.8255 96.7592 -59.8269 69.3344 GPRESSURE: 4134000 132.823 -118.499 42.1467 -177.332 -46.0058 -90.2844 46.3981 -33.7606 113.839 PRESSAVG: 4134000 -9.9738 -3.9203 8.52702 -3.92031 21.1322 11.9184 8.52703 11.9184 -1.54585 GPRESSAVG: 4134000 -10.0028 -3.66112 8.25691 -4.39702 21.1853 11.96 8.7047 11.7021 -2.14048 TIMING: 4134000 CPU: 10884.8, 0.00259886/step Wall: 10884.8, 0.00259886/step, 4.2347 hours remaining, 211.015625 MB of memory in use. ENERGY: 4134000 640.5980 1946.6250 1834.0081 113.4812 -213154.8003 18352.6058 0.0000 0.0000 34560.5181 -155706.9642 299.1931 -190267.4823 -155614.5071 298.7594 37.2687 66.8856 561575.6532 3.2042 3.0140 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4135000 WRITING COORDINATES TO RESTART FILE AT STEP 4135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4135000 -45.9931 -14.2695 -55.4654 -14.2689 108.257 -245.767 -55.465 -245.767 102.697 GPRESSURE: 4135000 -43.2076 -1.06316 -89.7035 3.78221 145.299 -258.733 -20.9308 -149.074 156.27 PRESSAVG: 4135000 -27.3394 46.8783 19.3836 46.8784 4.85991 -2.28938 19.3835 -2.28934 8.17557 GPRESSAVG: 4135000 -27.3692 47.0139 19.7937 46.9978 4.92773 -1.99462 19.107 -2.54756 8.24986 TIMING: 4135000 CPU: 10887.6, 0.00278136/step Wall: 10887.6, 0.00278136/step, 4.5313 hours remaining, 211.015625 MB of memory in use. ENERGY: 4135000 673.2466 1885.6350 1855.3403 101.3922 -213306.7247 18355.0982 0.0000 0.0000 34299.5761 -156136.4363 296.9341 -190436.0124 -156040.9767 298.3092 54.9869 86.1207 562328.5414 -4.7680 -4.7305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4135000 PRESSURE: 4136000 -21.1001 -0.437285 -4.40074 -0.436935 -50.2621 166.964 -4.4003 166.965 55.3154 GPRESSURE: 4136000 4.26414 -32.0278 157.542 -115.467 -27.2851 79.7001 -89.0754 213.919 105.727 PRESSAVG: 4136000 -4.9918 30.1766 12.7924 30.1766 -21.6655 -3.35589 12.7924 -3.35588 36.3938 GPRESSAVG: 4136000 -4.53703 29.7029 12.7735 30.4327 -21.8352 -3.51011 12.7307 -3.19064 36.3522 TIMING: 4136000 CPU: 10890.2, 0.00260484/step Wall: 10890.2, 0.00260484/step, 4.24299 hours remaining, 211.015625 MB of memory in use. ENERGY: 4136000 641.9497 1920.6616 1843.6935 104.9057 -212735.3184 18126.5982 0.0000 0.0000 34427.7127 -155669.7970 298.0434 -190097.5097 -155573.4295 299.2851 -5.3489 27.5688 561098.9399 3.2455 3.3267 LDB: ============= START OF LOAD BALANCING ============== 10894.4 LDB: ============== END OF LOAD BALANCING =============== 10894.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10894.4 LDB: ============= START OF LOAD BALANCING ============== 10894.6 LDB: Largest compute 5798 load 0.023638 is 19.7% of average load 0.120243 LDB: Average compute 0.001356 is 1.1% of average load 0.120243 LDB: TIME 10894.6 LOAD: AVG 0.120243 MAX 0.168352 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.812 MB LDB: TIME 10894.6 LOAD: AVG 0.120243 MAX 0.168352 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.012 MB LDB: TIME 10894.6 LOAD: AVG 0.120243 MAX 0.168352 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10894.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10894.7 PRESSURE: 4137000 126.74 116.284 75.8862 116.284 78.4896 -69.4611 75.8875 -69.4623 -21.0461 GPRESSURE: 4137000 133.862 43.1631 -22.2975 168.289 116.802 95.1509 197.619 -202.366 34.5112 PRESSAVG: 4137000 2.48782 28.0357 9.15532 28.0357 52.1267 -26.4873 9.15529 -26.4873 -59.4062 GPRESSAVG: 4137000 2.54962 28.5212 8.69871 27.9797 52.0323 -26.7846 9.254 -26.561 -59.3781 TIMING: 4137000 CPU: 10892.9, 0.00261428/step Wall: 10892.9, 0.00261428/step, 4.25764 hours remaining, 213.308594 MB of memory in use. ENERGY: 4137000 640.1831 1908.3112 1839.2575 99.8621 -212777.6447 18156.4928 0.0000 0.0000 34480.1263 -155653.4117 298.4971 -190133.5380 -155557.6337 299.7105 61.3945 95.0583 561099.1683 -1.5972 -1.5987 PRESSURE: 4138000 42.7235 -70.271 75.0906 -70.2714 272.253 -58.6395 75.09 -58.6401 15.5227 GPRESSURE: 4138000 75.3213 -54.9484 84.3895 -61.8714 282.872 -9.49615 54.2573 -79.7087 68.9122 PRESSAVG: 4138000 -7.70626 41.0554 10.3585 41.0554 16.7474 4.57853 10.3584 4.57858 -15.3699 GPRESSAVG: 4138000 -7.65963 41.1411 11.0874 40.7905 16.9036 4.55043 9.74053 5.10366 -15.2906 TIMING: 4138000 CPU: 10895.5, 0.00260357/step Wall: 10895.5, 0.00260357/step, 4.23949 hours remaining, 213.511719 MB of memory in use. ENERGY: 4138000 639.9415 1859.3876 1870.2760 93.9765 -213171.6984 18366.3801 0.0000 0.0000 34547.9143 -155793.8224 299.0839 -190341.7367 -155700.1051 299.1147 110.1665 142.3684 562800.6451 -2.1096 -2.0155 PRESSURE: 4139000 12.411 -53.3475 -114.546 -53.346 -100.498 -54.6519 -114.546 -54.6526 -111.579 GPRESSURE: 4139000 70.3614 -36.1821 -148.277 -158.489 -94.3363 -22.7563 -90.2788 -135.819 -66.9025 PRESSAVG: 4139000 -13.8159 -5.61648 -0.303151 -5.61645 22.2237 8.43778 -0.303152 8.43781 -5.01831 GPRESSAVG: 4139000 -13.7891 -6.11406 -0.266821 -4.98993 22.2431 8.548 0.289378 7.99618 -4.99341 TIMING: 4139000 CPU: 10898.1, 0.00259755/step Wall: 10898.1, 0.00259755/step, 4.22895 hours remaining, 213.511719 MB of memory in use. ENERGY: 4139000 634.9563 1906.8639 1827.4177 101.8229 -212975.3334 17977.8716 0.0000 0.0000 34962.4032 -155563.9977 302.6722 -190526.4009 -155464.5740 299.4218 -66.5554 -30.2925 562658.6000 1.1298 1.1535 PRESSURE: 4140000 -22.2939 -48.1582 -19.6971 -48.1585 309.506 -156.512 -19.6956 -156.511 -117.749 GPRESSURE: 4140000 16.0854 -62.6033 27.9227 -96.378 336.457 -178.379 -40.5969 -139.129 -75.0068 PRESSAVG: 4140000 18.1568 13.8383 -7.59298 13.8383 5.11302 -0.407921 -7.59301 -0.407921 -17.4622 GPRESSAVG: 4140000 17.7168 14.4983 -7.85525 13.2924 5.23042 -0.897891 -7.61897 -0.353713 -17.2879 TIMING: 4140000 CPU: 10900.7, 0.00260524/step Wall: 10900.7, 0.00260524/step, 4.24076 hours remaining, 213.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4140000 605.0354 1847.6017 1849.3145 104.9907 -213021.2687 18172.3878 0.0000 0.0000 34703.3889 -155738.5496 300.4299 -190441.9385 -155634.2409 299.3780 56.4877 92.5120 561240.5806 1.9359 1.8864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4140000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4140000 WRITING COORDINATES TO RESTART FILE AT STEP 4140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10904.8 LDB: ============== END OF LOAD BALANCING =============== 10904.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10904.8 LDB: ============= START OF LOAD BALANCING ============== 10905.1 LDB: Largest compute 5797 load 0.024622 is 20.5% of average load 0.120264 LDB: Average compute 0.001363 is 1.1% of average load 0.120264 LDB: TIME 10905.1 LOAD: AVG 0.120264 MAX 0.169255 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.984 MB LDB: TIME 10905.1 LOAD: AVG 0.120264 MAX 0.169255 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: TIME 10905.1 LOAD: AVG 0.120264 MAX 0.169255 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10905.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10905.1 PRESSURE: 4141000 -42.3212 -85.7057 3.12081 -85.7051 -171.411 177.282 3.12025 177.282 -53.3126 GPRESSURE: 4141000 -13.1805 -15.4154 63.8934 -104.016 -154.538 75.2727 -46.3914 208.903 0.18129 PRESSAVG: 4141000 -22.1951 1.09438 -30.6739 1.09442 15.7928 18.3138 -30.6739 18.3138 8.19201 GPRESSAVG: 4141000 -22.0296 0.936375 -30.2741 1.58008 15.7884 19.043 -30.9629 18.0911 8.14479 TIMING: 4141000 CPU: 10903.3, 0.00263892/step Wall: 10903.3, 0.00263892/step, 4.29484 hours remaining, 211.003906 MB of memory in use. ENERGY: 4141000 620.1683 1886.4859 1838.7694 105.9653 -212601.5252 17969.9288 0.0000 0.0000 34521.6249 -155658.5826 298.8564 -190180.2075 -155554.3472 298.2835 -89.0149 -55.8459 563190.7245 0.5966 0.6345 PRESSURE: 4142000 -22.9971 -22.7391 -61.0507 -22.7406 47.7718 22.6383 -61.0511 22.6385 230.29 GPRESSURE: 4142000 -9.65852 15.301 -77.5823 -30.5745 78.1488 84.6411 -61.6171 40.8982 287.11 PRESSAVG: 4142000 -8.72196 -20.9479 5.21844 -20.9479 21.7974 6.03822 5.21844 6.03823 1.92375 GPRESSAVG: 4142000 -8.61886 -20.9302 5.02771 -20.9734 22.0392 5.65828 5.16766 6.4288 1.82438 TIMING: 4142000 CPU: 10905.9, 0.00259906/step Wall: 10905.9, 0.00259906/step, 4.22925 hours remaining, 211.003906 MB of memory in use. ENERGY: 4142000 645.6741 1895.3567 1840.8950 95.3747 -212765.3080 18277.6068 0.0000 0.0000 34626.4237 -155383.9769 299.7636 -190010.4006 -155293.0955 300.0436 85.0215 118.5336 560680.5993 4.9997 5.0816 PRESSURE: 4143000 -265.482 -151.535 23.9074 -151.535 -92.0203 -34.1547 23.9073 -34.1544 -238.318 GPRESSURE: 4143000 -250.661 -202.636 30.9433 -133.176 -15.7511 4.32641 -46.4261 -53.1615 -232.468 PRESSAVG: 4143000 -7.27126 -11.327 18.7124 -11.327 13.2284 -8.31123 18.7124 -8.31119 18.9101 GPRESSAVG: 4143000 -7.38826 -11.3403 19.1057 -11.247 13.1818 -8.11238 18.8038 -8.10784 19.1389 TIMING: 4143000 CPU: 10908.5, 0.00259886/step Wall: 10908.5, 0.00259886/step, 4.2282 hours remaining, 211.003906 MB of memory in use. ENERGY: 4143000 654.3258 1899.5865 1873.7090 109.2126 -212889.2249 17896.3231 0.0000 0.0000 34759.3057 -155696.7622 300.9140 -190456.0679 -155592.5913 299.9643 -198.6067 -166.2936 561032.8294 8.2891 8.3108 PRESSURE: 4144000 -52.0898 120.747 -18.4254 120.746 -52.3284 46.4903 -18.4249 46.4893 219.89 GPRESSURE: 4144000 -38.1295 58.0337 -38.6122 111.824 24.2748 24.5324 -59.1921 115.21 221.579 PRESSAVG: 4144000 -4.36824 -0.826743 -13.7283 -0.826734 -20.4298 10.2165 -13.7283 10.2166 28.3119 GPRESSAVG: 4144000 -4.45868 -1.10731 -13.8932 -0.744238 -20.2543 10.1797 -13.7545 9.97447 28.1146 TIMING: 4144000 CPU: 10911.1, 0.00259421/step Wall: 10911.1, 0.00259421/step, 4.21991 hours remaining, 211.003906 MB of memory in use. ENERGY: 4144000 640.8573 1922.1331 1851.2242 119.4927 -212791.9728 18056.3340 0.0000 0.0000 34634.4867 -155567.4450 299.8334 -190201.9317 -155472.9930 299.6262 38.4906 69.2414 560757.6017 1.1713 1.1339 LDB: ============= START OF LOAD BALANCING ============== 10915.2 LDB: ============== END OF LOAD BALANCING =============== 10915.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10915.2 LDB: ============= START OF LOAD BALANCING ============== 10915.5 LDB: Largest compute 5797 load 0.024882 is 20.7% of average load 0.120257 LDB: Average compute 0.001363 is 1.1% of average load 0.120257 LDB: TIME 10915.5 LOAD: AVG 0.120257 MAX 0.166401 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 10915.5 LOAD: AVG 0.120257 MAX 0.166401 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: TIME 10915.5 LOAD: AVG 0.120257 MAX 0.166401 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10915.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10915.5 PRESSURE: 4145000 -23.3002 19.9548 163.47 19.955 12.7119 -15.1338 163.47 -15.134 200 GPRESSURE: 4145000 43.9852 -26.4844 61.3987 22.6006 40.4579 -37.2551 147.19 14.4133 190.562 PRESSAVG: 4145000 29.0773 -15.7086 -11.4212 -15.7086 -12.3549 37.2744 -11.4212 37.2744 -19.7369 GPRESSAVG: 4145000 29.1207 -15.7125 -11.7361 -15.7339 -12.526 37.0776 -11.1993 37.9078 -19.7348 TIMING: 4145000 CPU: 10913.7, 0.00260959/step Wall: 10913.7, 0.00260959/step, 4.24421 hours remaining, 212.808594 MB of memory in use. ENERGY: 4145000 599.8168 1835.8806 1853.3060 95.3334 -213034.9866 18307.3466 0.0000 0.0000 34524.5129 -155818.7903 298.8814 -190343.3032 -155726.4098 299.8390 63.1372 91.6684 563791.5924 -1.0048 -1.0467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4145000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4145000 WRITING COORDINATES TO RESTART FILE AT STEP 4145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4146000 174.993 -50.5154 27.1983 -50.5161 33.9839 -45.548 27.1978 -45.5495 173.699 GPRESSURE: 4146000 189.363 -65.1292 3.35251 -40.5517 45.6945 35.0762 64.1555 -111.532 239.193 PRESSAVG: 4146000 37.3144 13.7394 -6.19678 13.7394 -15.0033 7.20308 -6.1968 7.20308 -23.9675 GPRESSAVG: 4146000 37.2286 13.5493 -5.89754 13.7447 -15.0775 7.72064 -6.42709 6.67202 -23.8082 TIMING: 4146000 CPU: 10916.3, 0.00262308/step Wall: 10916.3, 0.00262308/step, 4.26542 hours remaining, 212.808594 MB of memory in use. ENERGY: 4146000 634.5773 1864.0825 1826.5996 110.7991 -212941.0367 18289.4392 0.0000 0.0000 34682.3313 -155533.2077 300.2476 -190215.5390 -155440.9225 299.2510 127.5587 158.0833 560987.7638 -0.5521 -0.5524 PRESSURE: 4147000 89.3615 45.5 -83.3203 45.5001 -26.4668 -16.1807 -83.3185 -16.18 9.60472 GPRESSURE: 4147000 90.8968 19.6141 -41.8585 24.763 17.3404 -41.6944 -72.0291 -28.3939 74.7451 PRESSAVG: 4147000 24.2568 5.68966 3.16076 5.68971 4.26181 -17.3847 3.16077 -17.3847 -31.8272 GPRESSAVG: 4147000 24.2438 6.26525 3.07178 5.40069 4.64814 -17.2321 3.02564 -17.494 -31.9872 TIMING: 4147000 CPU: 10918.9, 0.00259642/step Wall: 10918.9, 0.00259642/step, 4.22134 hours remaining, 212.808594 MB of memory in use. ENERGY: 4147000 636.2228 1930.7454 1857.9300 109.7244 -213156.6807 18388.6046 0.0000 0.0000 34467.2277 -155766.2257 298.3854 -190233.4534 -155669.6457 299.6593 24.1664 60.9941 560657.7907 -1.1028 -1.0318 PRESSURE: 4148000 -182.303 -54.497 -49.848 -54.4959 -17.3324 16.65 -49.8487 16.6499 13.83 GPRESSURE: 4148000 -178.657 -145.414 -40.3516 -26.0361 7.13419 40.2893 24.7583 13.458 91.7413 PRESSAVG: 4148000 8.04406 -14.9909 -27.2969 -14.9909 4.49634 -21.7389 -27.2969 -21.7389 -15.0203 GPRESSAVG: 4148000 8.10225 -15.4415 -27.1925 -14.9015 4.40993 -21.6989 -26.9333 -21.5089 -14.8823 TIMING: 4148000 CPU: 10921.5, 0.00259675/step Wall: 10921.5, 0.00259675/step, 4.22115 hours remaining, 212.808594 MB of memory in use. ENERGY: 4148000 646.3624 1905.0710 1852.0839 107.9727 -212872.1247 18107.7264 0.0000 0.0000 34322.2916 -155930.6167 297.1307 -190252.9082 -155840.0180 298.4738 -61.9352 -26.5940 563322.8186 -0.8266 -0.7900 LDB: ============= START OF LOAD BALANCING ============== 10925.7 LDB: ============== END OF LOAD BALANCING =============== 10925.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10925.7 LDB: ============= START OF LOAD BALANCING ============== 10925.9 LDB: Largest compute 5797 load 0.025117 is 20.9% of average load 0.120245 LDB: Average compute 0.001358 is 1.1% of average load 0.120245 LDB: TIME 10925.9 LOAD: AVG 0.120245 MAX 0.165306 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.941 MB LDB: TIME 10925.9 LOAD: AVG 0.120245 MAX 0.165306 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: TIME 10925.9 LOAD: AVG 0.120245 MAX 0.165306 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: ============== END OF LOAD BALANCING =============== 10925.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10925.9 PRESSURE: 4149000 -261.621 -9.16731 16.8111 -9.16659 17.1956 25.9989 16.811 25.9992 61.6571 GPRESSURE: 4149000 -221.915 -75.6097 43.8516 96.262 76.9584 -14.1864 -0.0377972 26.3856 67.2363 PRESSAVG: 4149000 -3.64355 21.1789 4.36476 21.1789 -15.0518 -7.92848 4.36475 -7.92849 11.4129 GPRESSAVG: 4149000 -3.63608 21.0173 4.25228 21.948 -14.8966 -8.28052 4.38883 -7.78813 11.2751 TIMING: 4149000 CPU: 10924.1, 0.00260566/step Wall: 10924.1, 0.00260566/step, 4.23492 hours remaining, 211.781250 MB of memory in use. ENERGY: 4149000 630.4754 1917.7497 1848.3099 107.4650 -213121.8920 18180.1559 0.0000 0.0000 34606.2456 -155831.4905 299.5889 -190437.7361 -155741.6022 298.4937 -60.9228 -25.9068 563064.3857 -2.4275 -2.4192 PRESSURE: 4150000 -97.6446 36.2434 -155.909 36.2439 -10.1974 52.528 -155.909 52.5275 -49.9755 GPRESSURE: 4150000 -90.9455 -32.519 -110.432 66.5906 24.4273 52.9335 -131.313 -3.55275 7.53876 PRESSAVG: 4150000 -22.2649 21.2906 -4.5674 21.2906 9.2108 -4.31793 -4.56739 -4.31797 18.9368 GPRESSAVG: 4150000 -22.4732 21.4382 -4.26593 21.0661 8.89752 -4.03839 -4.87987 -4.7866 19.3148 TIMING: 4150000 CPU: 10926.7, 0.0025974/step Wall: 10926.7, 0.0025974/step, 4.22077 hours remaining, 211.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4150000 635.8064 1851.9040 1880.5642 103.5698 -213190.8548 17989.3889 0.0000 0.0000 34474.9819 -156254.6395 298.4526 -190729.6215 -156160.3165 298.5152 -52.6058 -19.6598 559783.2312 1.9609 1.9130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4150000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4150000 WRITING COORDINATES TO RESTART FILE AT STEP 4150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4151000 158.394 39.79 -55.6356 39.7902 -162.378 -104.657 -55.6341 -104.657 -146.754 GPRESSURE: 4151000 166.78 44.6137 -129.239 46.8761 -118.876 -160.461 -55.0039 -106.449 -99.1109 PRESSAVG: 4151000 30.7881 6.38288 -4.77183 6.38286 -34.8546 10.9373 -4.77182 10.9373 5.86929 GPRESSAVG: 4151000 30.7059 6.67244 -4.61443 5.98488 -34.4933 10.7754 -4.33694 11.5605 5.60474 TIMING: 4151000 CPU: 10929.4, 0.00269007/step Wall: 10929.4, 0.00269007/step, 4.37062 hours remaining, 211.980469 MB of memory in use. ENERGY: 4151000 643.1675 1932.6295 1857.2743 106.6433 -213081.1872 18205.0905 0.0000 0.0000 34573.3381 -155763.0440 299.3040 -190336.3821 -155669.0038 298.2815 -50.2457 -17.0690 560966.7660 0.6009 0.6058 PRESSURE: 4152000 74.5016 -56.3383 148.105 -56.3379 -322.885 11.648 148.105 11.6481 -153.884 GPRESSURE: 4152000 114.776 19.5198 157.192 -103.6 -225.169 68.161 76.7106 34.136 -187.919 PRESSAVG: 4152000 4.88594 4.06188 15.2045 4.06188 2.93315 -7.84078 15.2045 -7.84072 -9.68423 GPRESSAVG: 4152000 5.00012 3.734 14.8276 4.04615 2.90711 -8.08121 14.9173 -8.13381 -9.80296 TIMING: 4152000 CPU: 10932, 0.00258846/step Wall: 10932, 0.00258846/step, 4.20482 hours remaining, 211.980469 MB of memory in use. ENERGY: 4152000 651.5084 1847.6496 1868.8185 122.3307 -213009.7278 18068.6026 0.0000 0.0000 34293.2773 -156157.5407 296.8795 -190450.8180 -156068.8683 298.3017 -134.0891 -99.4377 560849.4423 -0.6217 -0.6319 LDB: ============= START OF LOAD BALANCING ============== 10936.1 LDB: ============== END OF LOAD BALANCING =============== 10936.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10936.1 LDB: ============= START OF LOAD BALANCING ============== 10936.4 LDB: Largest compute 5797 load 0.024383 is 20.3% of average load 0.120323 LDB: Average compute 0.001359 is 1.1% of average load 0.120323 LDB: TIME 10936.4 LOAD: AVG 0.120323 MAX 0.164971 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.203 MB LDB: TIME 10936.4 LOAD: AVG 0.120323 MAX 0.164971 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: TIME 10936.4 LOAD: AVG 0.120323 MAX 0.164971 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10936.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10936.4 PRESSURE: 4153000 283.588 -64.3638 -57.3824 -64.3624 201.938 -117.687 -57.3825 -117.688 -54.9477 GPRESSURE: 4153000 287.864 -94.1702 -16.224 -32.5414 275.473 -125.223 -102.744 -128.614 -29.2759 PRESSAVG: 4153000 -14.638 -15.7314 14.6513 -15.7313 20.3454 12.6223 14.6513 12.6223 -11.6615 GPRESSAVG: 4153000 -14.4756 -15.6219 15.0693 -15.5874 20.0012 12.5972 14.4731 12.4018 -11.2584 TIMING: 4153000 CPU: 10934.6, 0.00261377/step Wall: 10934.6, 0.00261377/step, 4.2452 hours remaining, 211.527344 MB of memory in use. ENERGY: 4153000 648.8164 1892.1011 1854.8146 109.3415 -213268.2670 18350.2971 0.0000 0.0000 34329.2987 -156083.5975 297.1914 -190412.8963 -155992.1728 298.1555 143.5260 178.0202 561201.8590 -1.9847 -1.9109 PRESSURE: 4154000 -128.241 145.676 6.73227 145.677 133.616 20.8399 6.73146 20.8395 -121.122 GPRESSURE: 4154000 -124.968 129.306 63.8334 169.178 164.779 10.157 8.02643 76.5244 -56.9131 PRESSAVG: 4154000 -5.19511 -1.75918 41.2484 -1.75917 13.6597 18.3508 41.2484 18.3508 -4.31082 GPRESSAVG: 4154000 -5.10253 -2.4925 40.9935 -1.39137 13.7919 18.1906 41.6562 18.5918 -4.5521 TIMING: 4154000 CPU: 10937.2, 0.0026005/step Wall: 10937.2, 0.0026005/step, 4.22292 hours remaining, 211.527344 MB of memory in use. ENERGY: 4154000 642.4844 1894.7247 1831.0483 117.6724 -213052.6902 18232.4733 0.0000 0.0000 34415.5217 -155918.7654 297.9378 -190334.2871 -155827.1888 298.5697 -38.5825 -5.7007 561077.6430 1.3846 1.3791 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4155000 WRITING COORDINATES TO RESTART FILE AT STEP 4155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4155000 116.528 44.968 -26.9914 44.9691 -187.782 56.7728 -26.9902 56.7734 243.703 GPRESSURE: 4155000 125.487 13.6958 -83.051 29.9217 -137.805 51.859 -34.5619 14.3488 274.705 PRESSAVG: 4155000 -14.7911 -12.8399 6.25976 -12.84 -2.38714 43.3879 6.25981 43.3878 33.2203 GPRESSAVG: 4155000 -14.7774 -12.5025 6.28017 -13.069 -2.29041 43.522 5.8243 43.1171 33.1996 TIMING: 4155000 CPU: 10940.3, 0.0031199/step Wall: 10940.3, 0.0031199/step, 5.06551 hours remaining, 211.527344 MB of memory in use. ENERGY: 4155000 662.8937 1861.5945 1834.4098 100.5228 -213410.7996 18333.7857 0.0000 0.0000 34412.0063 -156205.5868 297.9074 -190617.5931 -156105.7180 297.9288 57.4832 87.4622 560929.0244 5.3473 5.3773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4155000 WRITING VELOCITIES TO RESTART FILE AT STEP 4155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4156000 -26.4542 -85.8037 -169.97 -85.8042 239.261 35.19 -169.97 35.1909 -106.053 GPRESSURE: 4156000 33.2164 -117.27 -188.756 35.1847 256.071 66.2727 -201.245 -19.8935 -84.1689 PRESSAVG: 4156000 -57.6448 -12.0029 -0.673664 -12.0029 43.4558 -12.4462 -0.673692 -12.4463 26.9987 GPRESSAVG: 4156000 -57.8981 -11.9017 -0.724077 -12.0631 43.4824 -12.2679 -0.922299 -12.4024 27.4103 TIMING: 4156000 CPU: 10943, 0.00267068/step Wall: 10943, 0.00267068/step, 4.33541 hours remaining, 211.527344 MB of memory in use. ENERGY: 4156000 629.9114 1865.7647 1856.9832 107.7423 -213214.7732 18198.1469 0.0000 0.0000 34384.4074 -156171.8173 297.6685 -190556.2247 -156075.9883 297.8286 35.5846 68.3728 560593.9397 4.2699 4.3315 LDB: ============= START OF LOAD BALANCING ============== 10947.1 LDB: ============== END OF LOAD BALANCING =============== 10947.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10947.1 LDB: ============= START OF LOAD BALANCING ============== 10947.4 LDB: Largest compute 5797 load 0.024203 is 20.1% of average load 0.120317 LDB: Average compute 0.001354 is 1.1% of average load 0.120317 LDB: TIME 10947.4 LOAD: AVG 0.120317 MAX 0.166871 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.734 MB LDB: TIME 10947.4 LOAD: AVG 0.120317 MAX 0.166871 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.734 MB LDB: TIME 10947.4 LOAD: AVG 0.120317 MAX 0.166871 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10947.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10947.4 PRESSURE: 4157000 -25.517 -28.5062 -2.59173 -28.5071 -4.58819 -69.9276 -2.5913 -69.9276 115.531 GPRESSURE: 4157000 4.45652 -11.4846 16.2845 79.4547 74.5016 -56.5922 -1.28562 -85.3999 99.6106 PRESSAVG: 4157000 8.34797 15.43 -19.3646 15.43 31.941 -7.2616 -19.3647 -7.26164 -31.2675 GPRESSAVG: 4157000 8.28612 15.0141 -18.876 16.0342 32.0132 -7.13876 -19.4198 -7.45496 -31.2934 TIMING: 4157000 CPU: 10945.6, 0.002612/step Wall: 10945.6, 0.002612/step, 4.23943 hours remaining, 210.246094 MB of memory in use. ENERGY: 4157000 635.7912 1865.6842 1850.3830 111.3697 -212982.1133 18183.5672 0.0000 0.0000 34490.1632 -155845.1548 298.5840 -190335.3180 -155748.8366 298.0185 28.4753 59.5229 562569.1607 3.0072 3.0019 PRESSURE: 4158000 -124.93 113.382 -22.3071 113.382 -46.456 48.4835 -22.3078 48.4842 171.395 GPRESSURE: 4158000 -149.126 129.836 -41.968 28.6478 31.6705 29.7618 -60.3822 76.2702 215.703 PRESSAVG: 4158000 3.7559 -20.1767 4.59613 -20.1767 10.4169 2.28365 4.59613 2.28363 -22.1296 GPRESSAVG: 4158000 3.68949 -20.1187 4.64167 -20.4647 10.3583 1.51069 4.9764 2.74506 -22.0541 TIMING: 4158000 CPU: 10948.2, 0.00260401/step Wall: 10948.2, 0.00260401/step, 4.22572 hours remaining, 210.449219 MB of memory in use. ENERGY: 4158000 631.6083 1870.0518 1854.6573 113.9538 -212898.6836 18099.6176 0.0000 0.0000 34745.4218 -155583.3731 300.7938 -190328.7949 -155484.8285 298.8675 0.0030 32.7491 562634.8527 -2.6522 -2.6688 PRESSURE: 4159000 115.002 -57.1732 31.0285 -57.1733 -102.698 19.8656 31.0284 19.864 59.0437 GPRESSURE: 4159000 155.827 -3.52615 33.8277 -12.2134 -106.653 65.972 52.8799 -14.4229 114.479 PRESSAVG: 4159000 -30.3521 4.45523 -4.76298 4.45522 -3.78215 4.45646 -4.76294 4.45648 37.3502 GPRESSAVG: 4159000 -30.2917 5.35848 -4.373 4.17578 -3.72403 4.44967 -5.36784 4.23165 37.0513 TIMING: 4159000 CPU: 10950.8, 0.00260361/step Wall: 10950.8, 0.00260361/step, 4.22436 hours remaining, 210.449219 MB of memory in use. ENERGY: 4159000 644.8451 1919.4854 1807.5656 94.2055 -213187.8756 18347.2309 0.0000 0.0000 34732.7958 -155641.7473 300.6845 -190374.5431 -155548.9291 299.5596 23.7824 54.5509 563222.4987 1.0720 1.0119 PRESSURE: 4160000 -269.906 34.3342 30.4978 34.3341 -24.0561 -161.611 30.4978 -161.612 39.6302 GPRESSURE: 4160000 -204.744 -65.6169 -33.5642 101.43 -17.0749 -108.711 101.292 -246.684 85.4979 PRESSAVG: 4160000 11.3151 -9.00331 14.1893 -9.00331 2.72561 24.9511 14.1894 24.9511 -12.4013 GPRESSAVG: 4160000 11.565 -9.60945 13.7041 -8.75132 2.74059 25.0947 14.714 24.7732 -12.448 TIMING: 4160000 CPU: 10953.4, 0.00260637/step Wall: 10953.4, 0.00260637/step, 4.22811 hours remaining, 210.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4160000 618.2781 1914.6672 1846.4370 104.4302 -212690.3608 18231.3561 0.0000 0.0000 34640.5894 -155334.6029 299.8862 -189975.1923 -155234.7057 299.9553 -84.7774 -45.4403 564242.7615 0.5465 0.6192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4160000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4160000 WRITING COORDINATES TO RESTART FILE AT STEP 4160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10958.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10958.4 LDB: =============== DONE WITH MIGRATION ================ 10958.4 LDB: ============= START OF LOAD BALANCING ============== 10958.7 LDB: Largest compute 5797 load 0.023887 is 19.9% of average load 0.120287 LDB: Average compute 0.001359 is 1.1% of average load 0.120287 LDB: TIME 10958.7 LOAD: AVG 0.120287 MAX 0.165243 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 10958.7 LOAD: AVG 0.120287 MAX 0.165243 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 10958.7 LOAD: AVG 0.120287 MAX 0.165243 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10958.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10958.7 PRESSURE: 4161000 -196.936 -87.1007 -89.3679 -87.1004 -9.47454 55.2354 -89.3688 55.235 38.103 GPRESSURE: 4161000 -145.315 -68.747 -70.4256 -117.596 31.2226 50.4392 -122.29 67.8745 48.8849 PRESSAVG: 4161000 29.8061 6.86545 -18.3145 6.86546 0.0289675 7.31932 -18.3144 7.31928 -27.8191 GPRESSAVG: 4161000 29.8679 7.07392 -18.3235 7.00535 0.0618034 7.01164 -18.7033 7.45897 -27.7886 TIMING: 4161000 CPU: 10956.9, 0.0034635/step Wall: 10956.9, 0.0034635/step, 5.6176 hours remaining, 211.527344 MB of memory in use. ENERGY: 4161000 652.5464 1934.3283 1825.6538 118.2613 -212551.7171 17972.1771 0.0000 0.0000 34775.9638 -155272.7863 301.0582 -190048.7502 -155176.2051 299.9783 -56.1024 -21.7357 564436.5394 0.6720 0.7137 PRESSURE: 4162000 -71.5231 -147.86 156.982 -147.859 -74.9191 -38.6902 156.983 -38.6904 -170.109 GPRESSURE: 4162000 -67.5524 -130.395 162.433 -178.28 -30.3928 -38.9928 102.893 -53.8817 -113.629 PRESSAVG: 4162000 51.3718 -13.6667 19.5481 -13.6667 -11.9811 48.3067 19.5481 48.3067 -45.62 GPRESSAVG: 4162000 51.3349 -14.1308 19.3989 -13.3454 -11.674 48.3966 19.7709 47.9583 -45.7639 TIMING: 4162000 CPU: 10959.5, 0.00261026/step Wall: 10959.5, 0.00261026/step, 4.23297 hours remaining, 211.527344 MB of memory in use. ENERGY: 4162000 691.5946 1850.8416 1842.9655 103.4013 -212712.9091 18209.6006 0.0000 0.0000 34625.5923 -155388.9132 299.7564 -190014.5055 -155292.6647 299.9623 -105.5169 -70.5246 564048.5882 -2.0764 -2.0344 PRESSURE: 4163000 31.4538 101.512 -143.634 101.511 14.3227 32.4404 -143.634 32.4388 204.505 GPRESSURE: 4163000 68.4638 37.4277 -68.7619 147.426 41.904 27.1799 -71.5059 27.2474 242.277 PRESSAVG: 4163000 41.3558 -2.21376 -11.5655 -2.21371 5.91967 8.46542 -11.5655 8.46547 -49.7715 GPRESSAVG: 4163000 41.0896 -1.96048 -11.0904 -1.9487 5.99037 8.13339 -11.4844 8.69285 -49.7038 TIMING: 4163000 CPU: 10962.1, 0.0026114/step Wall: 10962.1, 0.0026114/step, 4.23409 hours remaining, 211.527344 MB of memory in use. ENERGY: 4163000 653.5511 1840.5263 1808.9517 102.6341 -212439.3748 18155.1048 0.0000 0.0000 34633.7258 -155244.8809 299.8268 -189878.6067 -155148.4042 300.0048 83.4273 117.5481 563335.0704 -0.8320 -0.8746 PRESSURE: 4164000 26.4752 -4.6664 80.5042 -4.66544 -234.643 4.31574 80.5037 4.31641 75.1712 GPRESSURE: 4164000 71.0033 9.30498 81.1139 9.92255 -192.97 -41.9839 54.076 -2.26046 94.847 PRESSAVG: 4164000 8.91689 -9.05111 9.62179 -9.05109 4.39147 5.7605 9.6218 5.76053 4.60825 GPRESSAVG: 4164000 9.00778 -8.88752 9.53925 -9.47902 4.35418 5.50677 9.73365 5.78283 4.6437 TIMING: 4164000 CPU: 10964.7, 0.00260652/step Wall: 10964.7, 0.00260652/step, 4.22546 hours remaining, 211.527344 MB of memory in use. ENERGY: 4164000 600.0958 1863.6530 1824.7910 96.9167 -212419.5856 17992.5267 0.0000 0.0000 34522.6227 -155518.9797 298.8650 -190041.6024 -155422.6472 300.0553 -44.3324 -9.0401 564381.3760 5.9722 6.0019 LDB: ============= START OF LOAD BALANCING ============== 10968.9 LDB: ============== END OF LOAD BALANCING =============== 10968.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10968.9 LDB: ============= START OF LOAD BALANCING ============== 10969.1 LDB: Largest compute 5797 load 0.024447 is 20.3% of average load 0.120215 LDB: Average compute 0.001361 is 1.1% of average load 0.120215 LDB: TIME 10969.1 LOAD: AVG 0.120215 MAX 0.167708 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.07 MB LDB: TIME 10969.1 LOAD: AVG 0.120215 MAX 0.167708 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.07 MB LDB: TIME 10969.1 LOAD: AVG 0.120215 MAX 0.167708 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10969.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10969.1 PRESSURE: 4165000 197.791 9.18018 -33.801 9.17938 96.1762 265.473 -33.8015 265.472 -227.553 GPRESSURE: 4165000 178.486 -32.3719 7.42361 58.5553 147.298 248.661 8.79044 263.805 -158.377 PRESSAVG: 4165000 2.2048 29.8863 5.99586 29.8864 -21.8378 -19.3299 5.99588 -19.3299 21.3816 GPRESSAVG: 4165000 2.19295 30.0111 5.72776 29.3222 -21.9461 -19.3209 6.21272 -18.9458 21.226 TIMING: 4165000 CPU: 10967.3, 0.00262193/step Wall: 10967.3, 0.00262193/step, 4.24972 hours remaining, 212.039062 MB of memory in use. ENERGY: 4165000 626.6528 1877.3792 1836.1285 105.7620 -212675.4090 17954.0946 0.0000 0.0000 34346.4634 -155928.9285 297.3400 -190275.3920 -155843.0208 298.5793 22.1382 55.8025 561387.2686 0.5828 0.4909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4165000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4165000 WRITING COORDINATES TO RESTART FILE AT STEP 4165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4166000 17.4688 -56.1512 73.1774 -56.1517 -28.5153 140.296 73.1775 140.295 84.5483 GPRESSURE: 4166000 51.7076 -55.53 68.8542 -64.4687 -31.1495 235.929 119.477 104.089 143.515 PRESSAVG: 4166000 3.16427 25.33 -13.6943 25.3299 51.4442 15.586 -13.6943 15.586 -37.6972 GPRESSAVG: 4166000 3.22433 25.1516 -14.1711 25.5347 51.3212 15.9021 -13.7961 15.2664 -37.3672 TIMING: 4166000 CPU: 10970, 0.0026531/step Wall: 10970, 0.0026531/step, 4.2995 hours remaining, 212.242188 MB of memory in use. ENERGY: 4166000 654.1312 1836.2419 1831.2435 104.7454 -212672.7218 18116.4024 0.0000 0.0000 34335.5075 -155794.4499 297.2451 -190129.9573 -155695.7907 298.8240 24.5006 54.6910 561040.8677 5.6371 5.7261 PRESSURE: 4167000 115.576 -56.008 27.9936 -56.0084 9.36825 138.306 27.9943 138.305 124.626 GPRESSURE: 4167000 146.322 -33.9691 95.844 -101.133 66.9224 185.972 61.2369 60.6877 141.625 PRESSAVG: 4167000 11.1984 25.9624 5.38816 25.9624 -12.4594 -54.623 5.38816 -54.623 -5.2341 GPRESSAVG: 4167000 11.3073 26.5732 6.00147 25.7488 -12.376 -55.0775 5.10738 -54.5767 -5.46102 TIMING: 4167000 CPU: 10972.6, 0.00259441/step Wall: 10972.6, 0.00259441/step, 4.20366 hours remaining, 212.242188 MB of memory in use. ENERGY: 4167000 609.4634 1849.7688 1843.4990 110.0687 -213051.2112 18351.4447 0.0000 0.0000 34507.7368 -155779.2297 298.7361 -190286.9666 -155681.8850 298.9422 83.1899 118.2897 561846.7649 -2.1650 -2.1766 PRESSURE: 4168000 -278.417 -13.8099 -100.404 -13.8091 85.2803 34.5955 -100.404 34.5955 -42.7188 GPRESSURE: 4168000 -255.728 59.3169 -106.603 -109.676 141.788 62.3716 -22.1255 -92.0965 -11.5294 PRESSAVG: 4168000 -16.1462 27.1746 -4.56783 27.1747 20.6106 7.00781 -4.56782 7.00784 1.00234 GPRESSAVG: 4168000 -16.2135 27.0078 -4.82312 27.0141 20.661 6.9112 -4.38198 7.09541 1.00149 TIMING: 4168000 CPU: 10975.2, 0.00259845/step Wall: 10975.2, 0.00259845/step, 4.20949 hours remaining, 212.242188 MB of memory in use. ENERGY: 4168000 640.0515 1924.0676 1835.0522 108.4766 -212865.8807 17971.2292 0.0000 0.0000 34772.4552 -155614.5485 301.0278 -190387.0037 -155513.1144 298.6434 -78.6186 -41.8233 562926.0419 1.8223 1.8164 LDB: ============= START OF LOAD BALANCING ============== 10979.3 LDB: ============== END OF LOAD BALANCING =============== 10979.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10979.3 LDB: ============= START OF LOAD BALANCING ============== 10979.6 LDB: Largest compute 5797 load 0.024097 is 20.0% of average load 0.120286 LDB: Average compute 0.001356 is 1.1% of average load 0.120286 LDB: TIME 10979.6 LOAD: AVG 0.120286 MAX 0.16503 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 10979.6 LOAD: AVG 0.120286 MAX 0.16503 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 10979.6 LOAD: AVG 0.120286 MAX 0.16503 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: ============== END OF LOAD BALANCING =============== 10979.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10979.6 PRESSURE: 4169000 258.923 102.923 -14.1532 102.923 -86.3719 -128.066 -14.1535 -128.066 75.1042 GPRESSURE: 4169000 268.297 -4.64986 11.8544 190.248 -15.7748 -38.72 41.0437 -46.8939 90.1839 PRESSAVG: 4169000 8.20389 16.0993 3.94048 16.0993 -1.99434 40.315 3.94047 40.315 17.8264 GPRESSAVG: 4169000 8.17478 15.9669 3.85005 16.0245 -1.77494 40.9137 3.98151 40.2088 17.601 TIMING: 4169000 CPU: 10977.8, 0.00260286/step Wall: 10977.8, 0.00260286/step, 4.21591 hours remaining, 210.046875 MB of memory in use. ENERGY: 4169000 653.5854 1847.2525 1849.5114 120.7606 -213242.1260 18476.9889 0.0000 0.0000 34804.6941 -155489.3331 301.3069 -190294.0272 -155389.8225 299.7460 82.5517 114.2353 561526.5533 8.0120 8.0003 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4170000 WRITING COORDINATES TO RESTART FILE AT STEP 4170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4170000 -175.386 9.48192 -141.161 9.48151 22.8647 89.5882 -141.161 89.5865 -262.409 GPRESSURE: 4170000 -122.247 22.9326 -128.159 -96.8379 20.7698 143.205 -175.858 130.283 -216.86 PRESSAVG: 4170000 -5.2766 -15.6896 7.0198 -15.6896 -26.7713 -8.76517 7.01979 -8.76522 44.1104 GPRESSAVG: 4170000 -4.86973 -15.694 7.03037 -15.7397 -27.0144 -9.08798 7.06422 -8.52264 43.8525 TIMING: 4170000 CPU: 10980.6, 0.00277018/step Wall: 10980.6, 0.00277018/step, 4.48615 hours remaining, 210.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4170000 650.8932 1848.8509 1865.3513 102.7358 -212768.1816 17959.5555 0.0000 0.0000 34816.9079 -155523.8870 301.4126 -190340.7949 -155432.3902 300.2129 -138.3102 -106.1125 562093.1573 4.0208 3.9894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4170000 PRESSURE: 4171000 -26.4233 -2.81238 53.6661 -2.81227 -105.809 -48.7045 53.6653 -48.7062 -41.7227 GPRESSURE: 4171000 -75.6579 37.9767 98.8197 52.2282 -42.2888 -78.8274 57.7501 30.7329 33.3196 PRESSAVG: 4171000 3.92434 -9.71672 17.3128 -9.71675 37.5909 -0.104705 17.3128 -0.104685 -42.0389 GPRESSAVG: 4171000 3.67495 -9.56627 17.4739 -9.69715 37.734 -0.168129 17.2726 0.02706 -42.0583 TIMING: 4171000 CPU: 10983.2, 0.00259526/step Wall: 10983.2, 0.00259526/step, 4.20216 hours remaining, 210.046875 MB of memory in use. ENERGY: 4171000 653.9018 1865.4369 1833.2601 103.2330 -212965.8480 18057.0932 0.0000 0.0000 34693.7881 -155759.1348 300.3468 -190452.9229 -155662.7119 299.3817 -57.9851 -28.2090 561013.3089 -0.1746 -0.2164 PRESSURE: 4172000 117.354 -43.5971 86.6087 -43.5975 -146.749 48.1673 86.6088 48.169 30.8386 GPRESSURE: 4172000 185.754 -65.185 121.643 55.1063 -97.6699 -18.1245 18.0445 76.6994 6.05489 PRESSAVG: 4172000 -6.99723 -20.1769 28.155 -20.1769 6.73662 -18.3631 28.155 -18.363 -4.71119 GPRESSAVG: 4172000 -7.1973 -20.0475 28.1517 -19.8429 6.64516 -18.3215 27.8301 -18.4238 -4.58644 TIMING: 4172000 CPU: 10985.7, 0.00259493/step Wall: 10985.7, 0.00259493/step, 4.2009 hours remaining, 210.046875 MB of memory in use. ENERGY: 4172000 628.9970 1849.0793 1847.8009 95.9507 -212932.9804 18126.4568 0.0000 0.0000 34533.9600 -155850.7358 298.9631 -190384.6958 -155764.0142 299.0924 0.4812 31.3798 562509.7085 -1.6573 -1.7129 LDB: ============= START OF LOAD BALANCING ============== 10989.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10989.9 LDB: =============== DONE WITH MIGRATION ================ 10989.9 LDB: ============= START OF LOAD BALANCING ============== 10990.2 LDB: Largest compute 5797 load 0.023090 is 19.2% of average load 0.120210 LDB: Average compute 0.001359 is 1.1% of average load 0.120210 LDB: TIME 10990.2 LOAD: AVG 0.12021 MAX 0.167128 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.871 MB LDB: TIME 10990.2 LOAD: AVG 0.12021 MAX 0.167128 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.074 MB LDB: TIME 10990.2 LOAD: AVG 0.12021 MAX 0.167128 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.074 MB LDB: ============== END OF LOAD BALANCING =============== 10990.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10990.2 PRESSURE: 4173000 88.3317 11.7669 -113.512 11.7663 -304.091 181.076 -113.512 181.076 170.198 GPRESSURE: 4173000 136.534 68.7683 -140.565 43.1503 -252.434 103.833 -82.6933 230.752 170.531 PRESSAVG: 4173000 12.9861 2.21464 11.6511 2.21462 5.58897 -14.0033 11.6512 -14.0034 -3.52784 GPRESSAVG: 4173000 12.8262 2.18 11.7927 2.12536 5.5036 -14.5076 11.7968 -13.8694 -3.6459 TIMING: 4173000 CPU: 10988.4, 0.00261841/step Wall: 10988.4, 0.00261841/step, 4.23819 hours remaining, 211.847656 MB of memory in use. ENERGY: 4173000 628.1716 1873.5377 1840.0011 108.0900 -213023.6913 18178.7588 0.0000 0.0000 34435.5849 -155959.5472 298.1115 -190395.1321 -155865.0657 298.5505 -15.1871 18.2105 563026.5236 5.0157 4.8946 PRESSURE: 4174000 23.0098 119.717 -151.511 119.716 65.9229 -137.307 -151.511 -137.308 -22.3087 GPRESSURE: 4174000 92.814 80.1986 -171.718 137.298 127.677 -158.313 -158.29 -100.539 -52.8463 PRESSAVG: 4174000 26.998 4.48725 -30.8815 4.48722 -24.538 -2.66716 -30.8816 -2.66716 2.84854 GPRESSAVG: 4174000 27.0414 4.00253 -30.8367 4.84653 -24.4597 -1.95166 -30.9948 -2.44956 2.64667 TIMING: 4174000 CPU: 10991, 0.00260428/step Wall: 10991, 0.00260428/step, 4.2146 hours remaining, 211.917969 MB of memory in use. ENERGY: 4174000 667.2459 1850.0934 1851.4046 102.8462 -213401.1798 18270.5249 0.0000 0.0000 34499.2533 -156159.8114 298.6627 -190659.0647 -156061.0071 298.2570 22.2080 55.8817 560239.7012 1.7695 1.7428 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4175000 WRITING COORDINATES TO RESTART FILE AT STEP 4175000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4175000 35.5584 -75.3894 -114.223 -75.3877 -10.4368 20.2091 -114.223 20.2099 -151.2 GPRESSURE: 4175000 28.0093 -93.8233 -64.8388 -112.348 24.715 102.659 -176.171 -24.3412 -81.553 PRESSAVG: 4175000 -10.8261 -16.4995 -7.81636 -16.4995 8.31445 7.66709 -7.81636 7.6671 7.77799 GPRESSAVG: 4175000 -10.6473 -15.8894 -7.50055 -16.8851 8.04157 7.18467 -8.0618 7.57236 8.09686 TIMING: 4175000 CPU: 10993.6, 0.00261406/step Wall: 10993.6, 0.00261406/step, 4.2297 hours remaining, 211.917969 MB of memory in use. ENERGY: 4175000 626.5364 1874.6641 1844.6078 105.4378 -213150.6496 18183.2147 0.0000 0.0000 34691.8800 -155824.3088 300.3303 -190516.1888 -155730.2050 298.1502 -42.0260 -9.6096 561646.4992 1.7554 1.8304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4175000 WRITING VELOCITIES TO RESTART FILE AT STEP 4175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4176000 -54.7254 -112.659 -18.4175 -112.659 -102.442 -101.204 -18.4178 -101.203 -0.00785192 GPRESSURE: 4176000 2.7319 -93.1658 -18.3371 -70.5467 -93.9834 -147.346 -46.3958 -2.03134 36.6854 PRESSAVG: 4176000 13.6297 -29.1152 -12.0495 -29.1152 -5.67733 2.84315 -12.0494 2.84321 -17.6018 GPRESSAVG: 4176000 13.3273 -29.2171 -11.7472 -29.1304 -5.74346 3.51692 -12.3863 2.49049 -17.3687 TIMING: 4176000 CPU: 10996.2, 0.00260893/step Wall: 10996.2, 0.00260893/step, 4.22067 hours remaining, 211.917969 MB of memory in use. ENERGY: 4176000 673.1759 1878.8188 1850.0059 107.0893 -212712.7305 18172.4128 0.0000 0.0000 34545.7493 -155485.4784 299.0652 -190031.2278 -155392.3605 299.3580 -52.3919 -18.1887 562970.1652 -3.2165 -3.2616 LDB: ============= START OF LOAD BALANCING ============== 11000.3 LDB: ============== END OF LOAD BALANCING =============== 11000.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11000.3 LDB: ============= START OF LOAD BALANCING ============== 11000.6 LDB: Largest compute 5797 load 0.024230 is 20.1% of average load 0.120285 LDB: Average compute 0.001364 is 1.1% of average load 0.120285 LDB: TIME 11000.6 LOAD: AVG 0.120285 MAX 0.166352 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 11000.6 LOAD: AVG 0.120285 MAX 0.166352 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 11000.6 LOAD: AVG 0.120285 MAX 0.166352 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 11000.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11000.6 PRESSURE: 4177000 464.357 5.38322 34.6468 5.38421 -15.1769 -92.6458 34.6482 -92.6449 -305.85 GPRESSURE: 4177000 509.571 11.2447 37.667 28.0759 -24.5853 -94.2157 -25.5762 -150.355 -251.202 PRESSAVG: 4177000 7.34235 34.2463 22.2546 34.2462 -46.4796 -1.3101 22.2546 -1.31008 26.3679 GPRESSAVG: 4177000 7.35545 34.2866 22.0727 34.5808 -46.29 -1.61689 22.7875 -1.13601 25.9078 TIMING: 4177000 CPU: 10998.8, 0.00261939/step Wall: 10998.8, 0.00261939/step, 4.23686 hours remaining, 210.554688 MB of memory in use. ENERGY: 4177000 640.0998 1906.7974 1811.5109 113.1317 -213097.9626 18410.5753 0.0000 0.0000 34425.7391 -155790.1083 298.0263 -190215.8474 -155692.2551 299.8076 47.7764 77.9279 562818.9371 -4.2565 -4.3422 PRESSURE: 4178000 15.1471 26.3243 230.788 26.3261 116.198 -47.6016 230.788 -47.6017 104.053 GPRESSURE: 4178000 97.8881 50.9012 208.748 12.3051 114.389 28.4578 246.857 -109.089 135.322 PRESSAVG: 4178000 -0.557215 -11.9964 25.3737 -11.9964 -7.37057 -5.75868 25.3737 -5.75863 19.2837 GPRESSAVG: 4178000 -0.606133 -11.6663 25.4931 -12.4849 -7.4103 -5.71567 25.1565 -5.63865 19.3983 TIMING: 4178000 CPU: 11001.4, 0.0025944/step Wall: 11001.4, 0.0025944/step, 4.19572 hours remaining, 210.554688 MB of memory in use. ENERGY: 4178000 606.3241 1863.4150 1831.8899 100.5057 -213156.8254 18327.8430 0.0000 0.0000 34357.1789 -156069.6688 297.4327 -190426.8477 -155971.2545 298.7861 78.4661 115.8666 562018.8090 3.7853 3.7940 PRESSURE: 4179000 -12.8535 -197.377 23.0636 -197.376 -201.848 -54.7792 23.0644 -54.7781 -108.931 GPRESSURE: 4179000 2.93181 -174.474 51.9402 -234.911 -134.209 -5.66853 -17.7909 -106.797 -84.036 PRESSAVG: 4179000 7.56729 -8.63915 -11.857 -8.63913 2.99089 0.110126 -11.857 0.110127 11.081 GPRESSAVG: 4179000 7.67416 -9.14531 -11.933 -8.62087 3.08288 0.0276698 -11.7416 0.0661203 11.2223 TIMING: 4179000 CPU: 11004, 0.00260119/step Wall: 11004, 0.00260119/step, 4.20597 hours remaining, 210.554688 MB of memory in use. ENERGY: 4179000 655.1687 1916.6436 1834.4305 94.5171 -213130.5422 18325.3797 0.0000 0.0000 34582.4997 -155721.9029 299.3834 -190304.4026 -155626.9517 298.6566 -107.8778 -71.7711 564597.8738 7.2131 7.3265 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4180000 WRITING COORDINATES TO RESTART FILE AT STEP 4180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4180000 -47.8358 -93.6876 -73.8454 -93.6877 -23.3982 14.6499 -73.8452 14.6497 -17.2142 GPRESSURE: 4180000 -13.4864 -76.9044 3.23257 -115.874 20.901 -51.548 13.6292 19.584 -0.365627 PRESSAVG: 4180000 -14.9541 -20.9509 -6.97633 -20.9509 26.2115 12.7619 -6.97631 12.7619 0.980436 GPRESSAVG: 4180000 -14.9268 -21.0215 -7.37053 -21.0654 26.2518 12.7636 -6.67911 12.4367 1.14939 TIMING: 4180000 CPU: 11006.7, 0.002662/step Wall: 11006.7, 0.002662/step, 4.30357 hours remaining, 210.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4180000 687.2146 1891.9706 1858.8731 110.7435 -212850.3573 18263.0786 0.0000 0.0000 34582.2071 -155456.2698 299.3808 -190038.4769 -155363.7063 299.2751 -29.4828 2.3497 562691.6390 4.0793 4.1581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4180000 WRITING VELOCITIES TO RESTART FILE AT STEP 4180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11010.8 LDB: ============== END OF LOAD BALANCING =============== 11010.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11010.8 LDB: ============= START OF LOAD BALANCING ============== 11011.1 LDB: Largest compute 5797 load 0.023116 is 19.2% of average load 0.120326 LDB: Average compute 0.001368 is 1.1% of average load 0.120326 LDB: TIME 11011.1 LOAD: AVG 0.120326 MAX 0.166633 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 11011.1 LOAD: AVG 0.120326 MAX 0.166633 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 11011.1 LOAD: AVG 0.120326 MAX 0.166633 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11011.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11011.1 PRESSURE: 4181000 -263.03 -60.675 -98.243 -60.6744 59.4009 132.676 -98.2421 132.677 -170.444 GPRESSURE: 4181000 -272.116 -89.1614 -173.42 -91.4647 95.8372 203.9 -41.7328 75.8262 -105.848 PRESSAVG: 4181000 -35.5129 -24.6586 3.26875 -24.6586 42.3837 6.88525 3.26874 6.88523 -7.14515 GPRESSAVG: 4181000 -35.7336 -24.7176 3.12861 -24.3262 42.1894 6.77558 3.2509 6.67407 -7.03778 TIMING: 4181000 CPU: 11009.3, 0.00262005/step Wall: 11009.3, 0.00262005/step, 4.23502 hours remaining, 212.296875 MB of memory in use. ENERGY: 4181000 644.4380 1918.7029 1843.6200 114.8670 -213029.8805 18197.8978 0.0000 0.0000 34731.4663 -155578.8885 300.6730 -190310.3548 -155486.7485 299.3520 -124.6912 -94.0422 563149.1651 -0.0914 -0.1940 PRESSURE: 4182000 -184.573 -5.76206 51.4829 -5.76001 -178.051 127.189 51.4821 127.189 -346.965 GPRESSURE: 4182000 -197.661 15.4676 90.9645 -79.6033 -126.433 105.254 18.4386 220.799 -295.261 PRESSAVG: 4182000 22.3086 48.5191 -24.3335 48.5191 5.05971 27.7903 -24.3335 27.7903 -10.6854 GPRESSAVG: 4182000 22.2699 48.881 -23.9 48.5382 5.23523 27.9892 -24.5639 28.5228 -11.1213 TIMING: 4182000 CPU: 11011.9, 0.00259495/step Wall: 11011.9, 0.00259495/step, 4.19373 hours remaining, 212.367188 MB of memory in use. ENERGY: 4182000 616.8185 1945.8589 1828.4904 106.3974 -212339.5285 17657.7859 0.0000 0.0000 34310.7178 -155873.4596 297.0305 -190184.1774 -155781.2283 299.5733 -236.5297 -206.4518 561923.6690 5.5610 5.4613 PRESSURE: 4183000 105.349 -61.6756 67.6829 -61.6765 -64.6859 -113.462 67.6821 -113.462 -1.79285 GPRESSURE: 4183000 59.1133 -33.5612 32.5595 -21.6983 -37.3159 -95.3059 45.6287 -135.293 109.226 PRESSAVG: 4183000 -3.43345 21.6881 -4.00163 21.6881 34.0643 -15.1071 -4.00165 -15.1071 -14.1 GPRESSAVG: 4183000 -3.38703 21.2942 -4.46305 21.8888 33.9884 -15.1017 -4.30721 -15.6095 -13.9741 TIMING: 4183000 CPU: 11014.5, 0.00259654/step Wall: 11014.5, 0.00259654/step, 4.19558 hours remaining, 212.367188 MB of memory in use. ENERGY: 4183000 640.6070 1853.2186 1843.3045 106.5246 -212727.6281 18134.3972 0.0000 0.0000 34660.2092 -155489.3669 300.0561 -190149.5761 -155404.8109 299.7937 12.9569 43.6743 562123.1327 5.5103 5.5424 PRESSURE: 4184000 -148.328 106.862 -156.967 106.861 -178.245 227.782 -156.967 227.782 -90.1748 GPRESSURE: 4184000 -116.955 168.601 -92.0533 104.186 -137.011 178 -168.701 181.754 -61.6138 PRESSAVG: 4184000 -13.7316 -5.94106 -4.59291 -5.94101 -14.615 -14.8041 -4.59292 -14.804 35.97 GPRESSAVG: 4184000 -13.8747 -5.78954 -4.7299 -6.28593 -14.8097 -15.3224 -4.07074 -14.5018 36.0799 TIMING: 4184000 CPU: 11017.1, 0.00258904/step Wall: 11017.1, 0.00258904/step, 4.18274 hours remaining, 212.367188 MB of memory in use. ENERGY: 4184000 653.6454 1897.2729 1837.1681 105.1837 -212277.8532 17967.4350 0.0000 0.0000 34584.4868 -155232.6613 299.4006 -189817.1481 -155131.9191 300.3447 -138.9160 -105.1932 563486.7093 2.5411 2.4652 LDB: ============= START OF LOAD BALANCING ============== 11021.2 LDB: ============== END OF LOAD BALANCING =============== 11021.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11021.2 LDB: ============= START OF LOAD BALANCING ============== 11021.5 LDB: Largest compute 5797 load 0.023636 is 19.6% of average load 0.120286 LDB: Average compute 0.001362 is 1.1% of average load 0.120286 LDB: TIME 11021.5 LOAD: AVG 0.120286 MAX 0.165337 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 11021.5 LOAD: AVG 0.120286 MAX 0.165337 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: TIME 11021.5 LOAD: AVG 0.120286 MAX 0.165337 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: ============== END OF LOAD BALANCING =============== 11021.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11021.5 PRESSURE: 4185000 -266.963 166.304 3.91343 166.305 -16.1228 -31.365 3.91219 -31.3656 -298.228 GPRESSURE: 4185000 -307.875 197.339 61.8353 121.813 65.5199 -8.12181 -78.5658 -56.0166 -242.204 PRESSAVG: 4185000 -9.96168 -5.35419 31.9617 -5.35418 -11.5084 -9.24287 31.9617 -9.24281 34.4049 GPRESSAVG: 4185000 -10.1732 -5.13993 32.424 -5.00602 -11.1151 -8.33371 31.8909 -9.64462 34.1851 TIMING: 4185000 CPU: 11019.7, 0.00261571/step Wall: 11019.7, 0.00261571/step, 4.22509 hours remaining, 212.613281 MB of memory in use. ENERGY: 4185000 660.6828 1867.0625 1838.6924 121.1325 -213016.1644 18154.1754 0.0000 0.0000 34568.0839 -155806.3348 299.2586 -190374.4187 -155699.9588 299.7896 -193.7713 -161.5197 564616.1348 4.3116 4.2989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4185000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4185000 WRITING COORDINATES TO RESTART FILE AT STEP 4185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4186000 -48.1164 135.792 128.91 135.792 93.9723 -72.1035 128.91 -72.1034 233.503 GPRESSURE: 4186000 -11.4848 139.557 108.323 128.261 137.401 26.9209 154.038 -107.045 249.328 PRESSAVG: 4186000 40.8053 10.5269 -1.95168 10.5269 -30.234 -7.53032 -1.95174 -7.53032 -14.5108 GPRESSAVG: 4186000 40.9992 10.6662 -2.0432 10.3919 -30.4375 -7.70552 -1.75918 -7.65965 -14.5764 TIMING: 4186000 CPU: 11022.3, 0.0026542/step Wall: 11022.3, 0.0026542/step, 4.28653 hours remaining, 212.816406 MB of memory in use. ENERGY: 4186000 652.9780 1840.4937 1865.0089 111.8673 -213009.2168 18319.4440 0.0000 0.0000 34595.8788 -155623.5462 299.4992 -190219.4250 -155524.3113 299.0865 93.1195 125.0813 562467.3937 -1.3132 -1.3382 PRESSURE: 4187000 -105.262 -22.5837 -105.022 -22.5839 -207.447 197.955 -105.022 197.956 -2.95241 GPRESSURE: 4187000 -33.0215 49.2804 -132.419 -57.1836 -193.7 250.845 -196.182 179.693 1.66782 PRESSAVG: 4187000 -11.0239 12.5931 5.26388 12.5931 -12.6142 0.415115 5.26388 0.41511 16.6278 GPRESSAVG: 4187000 -11.1462 12.2708 4.86335 12.5275 -12.4649 0.445448 5.1655 0.079204 16.6977 TIMING: 4187000 CPU: 11024.9, 0.00260301/step Wall: 11024.9, 0.00260301/step, 4.20314 hours remaining, 213.074219 MB of memory in use. ENERGY: 4187000 659.3377 1861.5565 1858.0885 105.9211 -212684.9987 18068.1573 0.0000 0.0000 34548.3475 -155583.5901 299.0877 -190131.9376 -155490.9184 299.2919 -105.2204 -75.0178 562217.8162 -2.3368 -2.3045 PRESSURE: 4188000 -224.044 -206.535 65.9612 -206.535 171.135 -298.086 65.961 -298.085 -69.789 GPRESSURE: 4188000 -153.597 -266.408 33.8446 -152.304 169.534 -338.516 12.964 -277.807 -44.1325 PRESSAVG: 4188000 -2.18987 44.2274 9.8473 44.2274 32.1415 -11.8116 9.84728 -11.8116 -2.30584 GPRESSAVG: 4188000 -2.28578 44.4985 10.0553 43.83 32.1617 -12.1774 9.69939 -11.4906 -2.08348 TIMING: 4188000 CPU: 11027.5, 0.00259926/step Wall: 11027.5, 0.00259926/step, 4.19637 hours remaining, 213.074219 MB of memory in use. ENERGY: 4188000 625.0001 1836.9104 1836.9316 98.7829 -212374.0380 18023.5540 0.0000 0.0000 34540.3077 -155412.5513 299.0181 -189952.8590 -155321.0220 299.7851 -40.8992 -9.3987 563642.2457 9.2153 9.2641 LDB: ============= START OF LOAD BALANCING ============== 11031.7 LDB: ============== END OF LOAD BALANCING =============== 11031.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11031.7 LDB: ============= START OF LOAD BALANCING ============== 11032 LDB: Largest compute 5797 load 0.023914 is 19.9% of average load 0.120224 LDB: Average compute 0.001365 is 1.1% of average load 0.120224 LDB: TIME 11032 LOAD: AVG 0.120224 MAX 0.167927 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 11032 LOAD: AVG 0.120224 MAX 0.167927 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: TIME 11032 LOAD: AVG 0.120224 MAX 0.167927 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: ============== END OF LOAD BALANCING =============== 11032 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11032 PRESSURE: 4189000 -31.4671 33.8064 -93.8235 33.8058 83.3245 -0.474041 -93.8232 -0.473901 -15.6342 GPRESSURE: 4189000 -6.43799 50.2644 -44.9868 46.7175 126.352 4.39138 -149.901 -20.3103 2.18048 PRESSAVG: 4189000 -5.00772 25.4958 6.0156 25.4958 -22.3604 11.646 6.01559 11.646 18.1495 GPRESSAVG: 4189000 -4.93756 25.1056 6.19385 25.7232 -22.446 11.3981 6.40471 11.6976 18.0721 TIMING: 4189000 CPU: 11030.2, 0.00261818/step Wall: 11030.2, 0.00261818/step, 4.22617 hours remaining, 210.042969 MB of memory in use. ENERGY: 4189000 619.4092 1914.5354 1839.1759 116.1300 -212557.0429 17991.6146 0.0000 0.0000 34651.1256 -155425.0522 299.9775 -190076.1778 -155329.3463 299.9250 12.0744 40.6980 563308.4462 -3.0728 -3.1038 PRESSURE: 4190000 203.841 -29.6178 -117.478 -29.6185 -209.39 -15.4775 -117.478 -15.476 -166.251 GPRESSURE: 4190000 224.351 -35.679 -25.7841 20.5667 -199.251 -27.6129 -121.955 -47.0403 -107.344 PRESSAVG: 4190000 3.12208 7.95308 20.9341 7.95308 -23.1461 15.3135 20.9341 15.3135 3.40343 GPRESSAVG: 4190000 2.98914 7.73626 20.6564 8.38779 -23.1332 15.3716 20.9103 14.7874 3.39368 TIMING: 4190000 CPU: 11032.8, 0.00261002/step Wall: 11032.8, 0.00261002/step, 4.21228 hours remaining, 210.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4190000 630.3539 1848.6819 1843.1817 107.0877 -212497.6009 17954.9253 0.0000 0.0000 34350.5286 -155762.8419 297.3752 -190113.3705 -155671.1699 299.2593 -57.2668 -27.4148 562040.3155 -5.5402 -5.5835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4190000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4190000 WRITING COORDINATES TO RESTART FILE AT STEP 4190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4191000 -167.735 66.1003 220.022 66.1001 -201.134 -40.6692 220.023 -40.6698 13.6914 GPRESSURE: 4191000 -172.915 -38.1736 143.294 156.895 -115.998 16.1525 119.162 -49.1103 25.9356 PRESSAVG: 4191000 10.9332 0.956054 21.0997 0.95604 27.9352 11.3993 21.0997 11.3994 -18.1994 GPRESSAVG: 4191000 11.1732 1.14952 21.2764 0.824983 28.264 11.6813 20.5223 10.8307 -18.6697 TIMING: 4191000 CPU: 11035.4, 0.0026309/step Wall: 11035.4, 0.0026309/step, 4.24524 hours remaining, 210.042969 MB of memory in use. ENERGY: 4191000 677.7098 1914.2484 1841.9188 108.8861 -213267.9617 18211.7472 0.0000 0.0000 34463.9222 -156049.5292 298.3568 -190513.4514 -155955.0209 298.5680 -118.3926 -87.6592 562389.0534 6.8896 6.9225 PRESSURE: 4192000 42.9893 -43.8671 68.2736 -43.8673 74.2059 26.2906 68.2734 26.2907 -104.589 GPRESSURE: 4192000 113.989 -142.652 22.2385 -9.14305 93.9569 99.2173 125.07 -31.1439 -83.9914 PRESSAVG: 4192000 29.5153 -7.01757 6.64557 -7.01763 -29.3032 12.8677 6.64555 12.8677 -22.8111 GPRESSAVG: 4192000 29.7069 -7.08688 6.57501 -6.53162 -29.5355 12.5823 7.16127 13.2439 -22.3787 TIMING: 4192000 CPU: 11038, 0.00259569/step Wall: 11038, 0.00259569/step, 4.18772 hours remaining, 210.042969 MB of memory in use. ENERGY: 4192000 645.3511 1961.0666 1847.0359 119.3313 -213414.6533 18290.7394 0.0000 0.0000 34400.5731 -156150.5560 297.8084 -190551.1291 -156057.4626 298.0576 4.2021 41.3183 560463.6723 -7.5330 -7.4024 LDB: ============= START OF LOAD BALANCING ============== 11042.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11042.1 LDB: =============== DONE WITH MIGRATION ================ 11042.1 LDB: ============= START OF LOAD BALANCING ============== 11042.4 LDB: Largest compute 5797 load 0.024953 is 20.7% of average load 0.120374 LDB: Average compute 0.001369 is 1.1% of average load 0.120374 LDB: TIME 11042.4 LOAD: AVG 0.120374 MAX 0.164553 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 11042.4 LOAD: AVG 0.120374 MAX 0.164553 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 11042.4 LOAD: AVG 0.120374 MAX 0.164553 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: ============== END OF LOAD BALANCING =============== 11042.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11042.4 PRESSURE: 4193000 -22.6065 10.8898 45.9336 10.8889 -241.425 -113.178 45.9332 -113.177 -375.222 GPRESSURE: 4193000 -54.7835 13.7954 36.3902 4.62069 -168.436 -85.7786 1.58446 -67.4327 -307.573 PRESSAVG: 4193000 -2.97006 -7.91662 8.05623 -7.91663 -23.1305 29.6408 8.05621 29.6408 10.0364 GPRESSAVG: 4193000 -2.82605 -7.33169 7.57959 -8.54333 -22.9276 29.5014 8.28027 29.7739 9.73083 TIMING: 4193000 CPU: 11040.6, 0.00260675/step Wall: 11040.6, 0.00260675/step, 4.20483 hours remaining, 212.097656 MB of memory in use. ENERGY: 4193000 655.1157 1794.0971 1831.3200 96.6764 -212795.3778 17990.6833 0.0000 0.0000 34260.4425 -156167.0428 296.5953 -190427.4853 -156071.4169 298.2538 -213.0846 -176.9307 562715.6182 -5.3547 -5.3409 PRESSURE: 4194000 -139.515 -34.3483 100.577 -34.3492 -61.1205 -189.568 100.576 -189.569 125.832 GPRESSURE: 4194000 -83.7438 -46.6349 160.708 -47.4482 -24.5942 -168.173 12.8186 -214.241 135.566 PRESSAVG: 4194000 -18.0712 27.5697 -21.8055 27.5697 -18.7368 -0.175159 -21.8055 -0.175183 36.6994 GPRESSAVG: 4194000 -18.3268 27.222 -20.7874 28.0875 -18.7936 -0.472779 -22.7373 0.189129 36.8579 TIMING: 4194000 CPU: 11043.2, 0.00260189/step Wall: 11043.2, 0.00260189/step, 4.19627 hours remaining, 212.097656 MB of memory in use. ENERGY: 4194000 646.0192 1874.4192 1845.0370 101.4110 -213204.3859 18234.7260 0.0000 0.0000 34689.8000 -155812.9735 300.3123 -190502.7735 -155713.2290 298.5881 -24.9347 9.0761 563118.9572 -0.0362 -0.0875 PRESSURE: 4195000 24.373 39.8308 -71.5528 39.8303 -96.4526 -4.57317 -71.5526 -4.57177 -128.144 GPRESSURE: 4195000 16.8652 -93.7019 -10.249 121.785 -47.2403 15.7318 -123.759 14.9283 -75.8217 PRESSAVG: 4195000 -19.3923 13.6721 2.6257 13.6721 -1.67639 -5.72816 2.62568 -5.72812 21.0861 GPRESSAVG: 4195000 -19.1712 13.265 2.19726 13.2335 -2.03166 -5.4567 2.69115 -5.89976 21.1942 TIMING: 4195000 CPU: 11045.8, 0.00259885/step Wall: 11045.8, 0.00259885/step, 4.19065 hours remaining, 212.097656 MB of memory in use. ENERGY: 4195000 641.5416 1865.7207 1868.6562 103.1281 -212951.6667 18076.0593 0.0000 0.0000 34406.9533 -155989.6074 297.8636 -190396.5607 -155897.7228 299.0445 -66.7414 -35.3989 563509.2239 0.0058 -0.0029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4195000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4195000 WRITING COORDINATES TO RESTART FILE AT STEP 4195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4196000 -238.093 21.2607 -9.19666 21.2596 72.8496 -1.60166 -9.19593 -1.60106 -34.499 GPRESSURE: 4196000 -178.934 0.71958 -36.2236 42.5105 38.1816 3.36402 -29.1488 -7.08407 47.3404 PRESSAVG: 4196000 -43.8405 5.46455 6.89896 5.46452 24.829 4.4564 6.89895 4.45634 13.2631 GPRESSAVG: 4196000 -43.7504 5.82805 6.92633 5.75496 24.8139 4.41888 7.14338 4.33026 13.24 TIMING: 4196000 CPU: 11048.5, 0.0026734/step Wall: 11048.5, 0.0026734/step, 4.31011 hours remaining, 212.097656 MB of memory in use. ENERGY: 4196000 624.6723 1915.0346 1841.2260 105.6854 -212680.2877 18083.6959 0.0000 0.0000 34587.1365 -155522.8370 299.4235 -190109.9736 -155424.3426 298.8612 -66.5807 -31.1373 562545.5962 -1.9161 -1.8989 LDB: ============= START OF LOAD BALANCING ============== 11052.6 LDB: ============== END OF LOAD BALANCING =============== 11052.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11052.6 LDB: ============= START OF LOAD BALANCING ============== 11052.9 LDB: Largest compute 5797 load 0.023841 is 19.8% of average load 0.120300 LDB: Average compute 0.001359 is 1.1% of average load 0.120300 LDB: TIME 11052.9 LOAD: AVG 0.1203 MAX 0.16869 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 11052.9 LOAD: AVG 0.1203 MAX 0.16869 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: TIME 11052.9 LOAD: AVG 0.1203 MAX 0.16869 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: ============== END OF LOAD BALANCING =============== 11052.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11052.9 PRESSURE: 4197000 12.394 -6.54481 28.8849 -6.5462 -221.699 40.9513 28.8851 40.9512 -1.03415 GPRESSURE: 4197000 35.0381 -1.87149 -53.2907 -52.7558 -159.734 77.6886 74.6794 38.0285 18.3059 PRESSAVG: 4197000 13.2276 -30.0625 15.8444 -30.0625 -18.42 -30.0999 15.8444 -30.0999 9.65298 GPRESSAVG: 4197000 13.2653 -29.1358 15.6001 -30.5065 -18.4308 -30.2732 15.9232 -30.1353 9.60301 TIMING: 4197000 CPU: 11051.1, 0.00260842/step Wall: 11051.1, 0.00260842/step, 4.20464 hours remaining, 212.296875 MB of memory in use. ENERGY: 4197000 634.0037 1862.6099 1863.0557 118.6527 -212797.2810 18133.3671 0.0000 0.0000 34413.8176 -155771.7743 297.9231 -190185.5919 -155669.0431 299.2461 -70.1132 -35.4634 562990.4339 1.4869 1.4792 PRESSURE: 4198000 125.779 -59.5943 26.4818 -59.5934 -227.924 -134.969 26.4817 -134.968 136.733 GPRESSURE: 4198000 143.892 -67.1669 40.9875 -57.5016 -200.781 -31.1694 -17.624 -217.977 190.529 PRESSAVG: 4198000 -5.1676 -19.9865 1.45625 -19.9865 11.487 -9.17118 1.45622 -9.17115 4.43829 GPRESSAVG: 4198000 -5.23291 -20.5516 2.19821 -19.8623 11.328 -9.19642 0.944672 -9.16588 4.56406 TIMING: 4198000 CPU: 11053.7, 0.00259241/step Wall: 11053.7, 0.00259241/step, 4.1781 hours remaining, 212.367188 MB of memory in use. ENERGY: 4198000 640.3075 1848.9019 1835.5488 119.3195 -213236.9956 18314.9574 0.0000 0.0000 34405.5230 -156072.4376 297.8513 -190477.9606 -155974.2992 298.6299 11.5296 44.5467 562385.9530 3.5859 3.5530 PRESSURE: 4199000 37.6875 -81.9419 -34.7811 -81.9412 266.652 40.1518 -34.7811 40.1515 127.628 GPRESSURE: 4199000 63.2179 -77.9474 -30.8719 -8.2637 331.83 38.1673 -62.2252 65.3097 133.89 PRESSAVG: 4199000 -13.7145 -0.790979 -15.9416 -0.790998 2.38152 8.22376 -15.9416 8.22381 4.29661 GPRESSAVG: 4199000 -13.8092 -1.21348 -16.1172 -0.516537 2.41674 8.43617 -15.7623 8.54349 4.31118 TIMING: 4199000 CPU: 11056.3, 0.00259909/step Wall: 11056.3, 0.00259909/step, 4.18815 hours remaining, 212.367188 MB of memory in use. ENERGY: 4199000 641.8150 1906.5081 1859.5812 97.5191 -213262.3306 18349.3528 0.0000 0.0000 34451.2254 -155956.3290 298.2469 -190407.5544 -155865.6034 298.3464 143.9890 176.3125 560295.2095 -2.3454 -2.3604 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4200000 WRITING COORDINATES TO RESTART FILE AT STEP 4200000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4200000 72.1058 -6.1496 -22.8437 -6.14944 -64.4683 -140.779 -22.8433 -140.78 -355.159 GPRESSURE: 4200000 34.9201 -4.14985 30.8893 -35.5693 9.33231 -108.826 -84.2223 -100.622 -283.869 PRESSAVG: 4200000 5.39885 0.134258 11.3993 0.134276 -25.2965 -44.6151 11.3992 -44.6151 25.7439 GPRESSAVG: 4200000 5.46006 0.0443619 11.2074 0.000683172 -25.1262 -44.9392 11.2334 -44.2465 25.8822 TIMING: 4200000 CPU: 11058.9, 0.00263627/step Wall: 11058.9, 0.00263627/step, 4.24732 hours remaining, 212.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4200000 628.9254 1904.2976 1845.6409 124.9617 -213300.7089 18348.5810 0.0000 0.0000 34735.0730 -155713.2293 300.7042 -190448.3023 -155623.7621 299.2062 -115.8405 -79.8723 563571.4924 1.9488 2.0720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200000 WRITING VELOCITIES TO RESTART FILE AT STEP 4200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11063.1 LDB: ============== END OF LOAD BALANCING =============== 11063.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11063.1 LDB: ============= START OF LOAD BALANCING ============== 11063.3 LDB: Largest compute 5797 load 0.024858 is 20.7% of average load 0.120321 LDB: Average compute 0.001364 is 1.1% of average load 0.120321 LDB: TIME 11063.3 LOAD: AVG 0.120321 MAX 0.165119 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.641 MB LDB: TIME 11063.3 LOAD: AVG 0.120321 MAX 0.165119 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: TIME 11063.3 LOAD: AVG 0.120321 MAX 0.165119 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11063.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11063.3 PRESSURE: 4201000 -53.2252 -47.9837 86.0376 -47.9834 48.5201 81.1072 86.0382 81.1077 45.7222 GPRESSURE: 4201000 -9.85838 -31.0941 22.8658 -16.0678 88.4298 19.2302 12.5572 136.556 73.7673 PRESSAVG: 4201000 -28.7406 11.9208 -5.0616 11.9208 2.86489 3.29538 -5.06161 3.2954 3.07457 GPRESSAVG: 4201000 -28.7155 12.1835 -5.53871 11.4213 2.89963 3.2098 -4.9605 2.69925 3.23404 TIMING: 4201000 CPU: 11061.5, 0.00262759/step Wall: 11061.5, 0.00262759/step, 4.2326 hours remaining, 211.324219 MB of memory in use. ENERGY: 4201000 641.2176 1819.1804 1836.2274 108.2138 -212669.0542 18226.8432 0.0000 0.0000 34679.6330 -155357.7389 300.2242 -190037.3719 -155261.8023 299.6898 13.6724 50.7796 562332.7016 -7.6004 -7.5273 PRESSURE: 4202000 -73.6689 25.9244 21.576 25.9248 -147.858 -14.7242 21.5761 -14.7255 -148.612 GPRESSURE: 4202000 -84.8326 -109.847 -23.8677 93.2577 -96.0432 -70.8904 62.5935 -8.82738 -98.8611 PRESSAVG: 4202000 7.57341 -31.593 9.68461 -31.593 5.27424 16.9608 9.68461 16.9608 -14.5605 GPRESSAVG: 4202000 7.41672 -31.6885 10.0211 -31.0017 5.32756 17.1374 9.78668 17.3223 -14.6924 TIMING: 4202000 CPU: 11064.1, 0.00259932/step Wall: 11064.1, 0.00259932/step, 4.18635 hours remaining, 211.324219 MB of memory in use. ENERGY: 4202000 637.1952 1894.9079 1851.3490 105.2319 -212348.9779 17834.6929 0.0000 0.0000 34654.2806 -155371.3203 300.0048 -190025.6009 -155281.8676 299.6058 -123.3797 -93.2456 562705.0596 -0.5710 -0.6494 PRESSURE: 4203000 -190.998 153.023 129.068 153.024 -238.505 -89.6403 129.069 -89.6397 -176.149 GPRESSURE: 4203000 -175.787 75.9689 31.1165 124.978 -172.028 -96.657 194.102 42.4206 -154.752 PRESSAVG: 4203000 -22.7559 -12.3703 -18.9345 -12.3703 41.8182 6.85965 -18.9345 6.85968 -25.9622 GPRESSAVG: 4203000 -22.6805 -12.532 -18.8977 -12.351 41.5608 6.8403 -18.6473 6.12791 -25.9115 TIMING: 4203000 CPU: 11066.7, 0.00259051/step Wall: 11066.7, 0.00259051/step, 4.17143 hours remaining, 211.324219 MB of memory in use. ENERGY: 4203000 674.9562 1836.6917 1843.8647 118.5478 -212267.1025 17823.6854 0.0000 0.0000 34529.7631 -155439.5936 298.9268 -189969.3567 -155345.8001 299.5514 -201.8839 -167.5223 563237.7802 -2.3000 -2.3438 PRESSURE: 4204000 27.3735 -73.4242 -50.6444 -73.4236 -394.968 -130.599 -50.6439 -130.599 18.2748 GPRESSURE: 4204000 26.0437 -49.7334 40.5114 -83.0449 -332.766 -154.308 -129.316 -128.173 42.5273 PRESSAVG: 4204000 37.1757 11.4842 -18.4704 11.4842 -28.6 6.20501 -18.4704 6.20505 -13.1322 GPRESSAVG: 4204000 37.3141 11.5142 -18.6324 11.3715 -28.4718 6.34661 -18.8029 6.35444 -13.5531 TIMING: 4204000 CPU: 11069.3, 0.00259283/step Wall: 11069.3, 0.00259283/step, 4.17445 hours remaining, 211.324219 MB of memory in use. ENERGY: 4204000 626.7315 1922.0624 1843.9879 92.0755 -212860.0050 18025.8902 0.0000 0.0000 34380.2830 -155968.9745 297.6328 -190349.2575 -155870.4146 299.3609 -116.4399 -88.0652 562302.6076 -1.5188 -1.5703 LDB: ============= START OF LOAD BALANCING ============== 11073.5 LDB: ============== END OF LOAD BALANCING =============== 11073.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11073.5 LDB: ============= START OF LOAD BALANCING ============== 11073.7 LDB: Largest compute 5797 load 0.024593 is 20.5% of average load 0.120239 LDB: Average compute 0.001361 is 1.1% of average load 0.120239 LDB: TIME 11073.7 LOAD: AVG 0.120239 MAX 0.16447 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 11073.7 LOAD: AVG 0.120239 MAX 0.16447 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 11073.7 LOAD: AVG 0.120239 MAX 0.16447 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11073.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11073.7 PRESSURE: 4205000 -88.6586 -52.36 -17.2888 -52.3608 -213.812 -133.28 -17.2879 -133.28 31.824 GPRESSURE: 4205000 -104.782 -35.599 10.6383 -128.082 -135.566 -41.8112 -15.972 -233.872 64.5699 PRESSAVG: 4205000 -6.88953 23.9747 -22.9904 23.9747 -25.6091 5.2483 -22.9904 5.24828 20.5054 GPRESSAVG: 4205000 -7.01801 23.8653 -23.1563 24.0621 -25.6511 5.27659 -23.1529 5.46268 20.7564 TIMING: 4205000 CPU: 11071.9, 0.00260998/step Wall: 11071.9, 0.00260998/step, 4.20134 hours remaining, 212.300781 MB of memory in use. ENERGY: 4205000 640.9459 1930.4381 1823.6612 113.1026 -212593.8786 17856.8791 0.0000 0.0000 34592.7990 -155636.0526 299.4725 -190228.8516 -155542.1658 299.0172 -90.2155 -58.5924 560776.7463 -3.9978 -3.9709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4205000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4205000 WRITING COORDINATES TO RESTART FILE AT STEP 4205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4206000 -202.541 -102.246 87.0932 -102.245 23.3583 10.294 87.0927 10.2937 -134.279 GPRESSURE: 4206000 -133.146 -61.9317 81.6545 -74.3368 26.5428 -4.05613 45.5992 -53.4545 -100.283 PRESSAVG: 4206000 12.1707 1.69855 7.63289 1.69856 -7.20395 -14.0213 7.63294 -14.0214 -13.6435 GPRESSAVG: 4206000 11.92 2.14275 8.05019 1.64992 -6.84836 -13.9946 7.54606 -14.4619 -13.66 TIMING: 4206000 CPU: 11074.6, 0.00261599/step Wall: 11074.6, 0.00261599/step, 4.2103 hours remaining, 212.425781 MB of memory in use. ENERGY: 4206000 645.7161 1819.1882 1816.8719 98.7287 -212801.9149 17981.0498 0.0000 0.0000 34649.4362 -155790.9239 299.9628 -190440.3601 -155690.7876 298.9235 -104.4872 -68.9620 561545.4489 -2.8922 -2.8628 PRESSURE: 4207000 -62.1912 -56.4119 4.69134 -56.4125 23.8125 -57.8801 4.69142 -57.8799 -211.327 GPRESSURE: 4207000 -32.6556 -58.7677 -5.811 -64.9965 35.1327 -28.2846 60.6659 -73.8464 -148.265 PRESSAVG: 4207000 30.9659 0.306363 5.81271 0.306369 14.5096 -17.204 5.81273 -17.204 -22.916 GPRESSAVG: 4207000 31.1221 0.615786 6.05833 -0.199158 14.5586 -17.145 5.55891 -16.541 -23.1809 TIMING: 4207000 CPU: 11077.2, 0.00260247/step Wall: 11077.2, 0.00260247/step, 4.18781 hours remaining, 212.425781 MB of memory in use. ENERGY: 4207000 648.1307 1912.9087 1821.6733 100.4554 -213163.1504 18251.9726 0.0000 0.0000 34818.5423 -155609.4674 301.4268 -190428.0097 -155520.0613 299.1766 -83.2352 -48.5961 562292.5795 7.5198 7.4999 PRESSURE: 4208000 8.61936 -126.692 12.2716 -126.691 12.193 -223.225 12.2701 -223.225 -35.7525 GPRESSURE: 4208000 50.1856 -75.9385 78.3234 -52.4986 46.2811 -135.321 15.8308 -268.849 -11.6659 PRESSAVG: 4208000 16.2954 10.8206 -16.8103 10.8206 -29.5817 -21.1639 -16.8103 -21.1639 19.538 GPRESSAVG: 4208000 16.2361 10.5915 -17.1105 11.3374 -29.8503 -21.2275 -16.3114 -21.2498 19.6729 TIMING: 4208000 CPU: 11079.8, 0.00261127/step Wall: 11079.8, 0.00261127/step, 4.20124 hours remaining, 212.425781 MB of memory in use. ENERGY: 4208000 691.0818 1905.0450 1821.3447 102.4581 -213061.8916 18249.4703 0.0000 0.0000 34662.5606 -155629.9310 300.0765 -190292.4917 -155530.1741 299.7693 -4.9801 28.2669 562325.3953 2.0839 2.0196 LDB: ============= START OF LOAD BALANCING ============== 11083.9 LDB: ============== END OF LOAD BALANCING =============== 11083.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11083.9 LDB: ============= START OF LOAD BALANCING ============== 11084.2 LDB: Largest compute 5797 load 0.023794 is 19.8% of average load 0.120259 LDB: Average compute 0.001358 is 1.1% of average load 0.120259 LDB: TIME 11084.2 LOAD: AVG 0.120259 MAX 0.167799 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.613 MB LDB: TIME 11084.2 LOAD: AVG 0.120259 MAX 0.167799 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.613 MB LDB: TIME 11084.2 LOAD: AVG 0.120259 MAX 0.167799 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11084.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11084.2 PRESSURE: 4209000 143.452 278.681 9.31465 278.682 -0.210621 -14.0132 9.31476 -14.0127 -218.59 GPRESSURE: 4209000 141.976 328.724 -104.427 157.031 -9.99926 -0.930829 52.0197 -76.6921 -104.497 PRESSAVG: 4209000 45.9045 -14.353 19.5431 -14.353 -17.8676 -10.9073 19.5431 -10.9073 -5.9936 GPRESSAVG: 4209000 45.863 -14.5085 19.413 -14.6404 -17.7549 -10.9986 19.4643 -10.8861 -5.96184 TIMING: 4209000 CPU: 11082.4, 0.00261309/step Wall: 11082.4, 0.00261309/step, 4.20345 hours remaining, 211.902344 MB of memory in use. ENERGY: 4209000 656.5061 1839.2073 1844.8922 102.3433 -213086.1615 18182.9912 0.0000 0.0000 34612.5935 -155847.6278 299.6439 -190460.2212 -155752.9153 298.9436 -25.1162 9.1599 561820.6479 7.3478 7.3821 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4210000 WRITING COORDINATES TO RESTART FILE AT STEP 4210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4210000 -10.3806 -22.5305 -178.924 -22.5328 83.5555 68.3021 -178.923 68.302 37.9021 GPRESSURE: 4210000 -16.8004 -45.4306 -195.472 -49.7302 139.548 93.767 -95.4727 20.1237 91.8529 PRESSAVG: 4210000 -22.6196 -8.30267 -9.70594 -8.30268 -25.0145 -17.7001 -9.70594 -17.7001 48.8012 GPRESSAVG: 4210000 -22.3844 -8.54502 -9.40362 -8.06891 -25.3293 -17.7592 -9.72374 -17.5024 48.6338 TIMING: 4210000 CPU: 11085, 0.00266455/step Wall: 11085, 0.00266455/step, 4.28549 hours remaining, 212.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4210000 659.0206 1864.5411 1810.6880 110.1592 -213386.0428 18465.6591 0.0000 0.0000 34390.4536 -156085.5212 297.7208 -190475.9747 -155987.7083 298.0761 37.0257 71.5336 562203.8907 0.3890 0.3067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4210000 WRITING VELOCITIES TO RESTART FILE AT STEP 4210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4211000 118.751 -9.35594 31.5899 -9.35687 157.097 -14.8911 31.5901 -14.8922 39.6948 GPRESSURE: 4211000 151.457 82.9317 -46.9076 -43.0531 232.39 25.1539 32.9171 12.0019 22.8403 PRESSAVG: 4211000 -48.298 1.89776 -20.2522 1.89778 40.6639 -22.9845 -20.2522 -22.9845 -3.86606 GPRESSAVG: 4211000 -48.4392 2.34902 -19.8983 1.84512 40.8145 -23.1729 -20.5602 -23.0956 -3.79152 TIMING: 4211000 CPU: 11087.7, 0.00260895/step Wall: 11087.7, 0.00260895/step, 4.19534 hours remaining, 212.160156 MB of memory in use. ENERGY: 4211000 634.9798 1879.4723 1850.2739 101.3496 -213153.1965 18489.7066 0.0000 0.0000 34564.2997 -155633.1146 299.2258 -190197.4144 -155540.2871 299.1039 105.1809 135.5623 562477.0767 -3.8334 -3.8054 PRESSURE: 4212000 66.6439 -25.887 -90.9303 -25.8867 20.7802 130.352 -90.9297 130.353 20.266 GPRESSURE: 4212000 75.7738 -121.084 -4.02525 63.5833 59.4663 89.275 -67.0861 158.585 59.8188 PRESSAVG: 4212000 6.72672 -3.54687 28.9745 -3.54685 -10.0736 1.01786 28.9745 1.01782 -13.7919 GPRESSAVG: 4212000 6.75543 -4.06278 28.8673 -3.00246 -9.87696 0.795528 28.9561 0.940166 -13.8913 TIMING: 4212000 CPU: 11090.2, 0.00259708/step Wall: 11090.2, 0.00259708/step, 4.17553 hours remaining, 212.160156 MB of memory in use. ENERGY: 4212000 639.1680 1880.5181 1873.6785 104.7847 -212729.1126 18073.9871 0.0000 0.0000 34607.0339 -155549.9425 299.5958 -190156.9763 -155455.6759 299.6713 35.8967 65.0196 560501.0565 -5.7129 -5.6709 LDB: ============= START OF LOAD BALANCING ============== 11094.4 LDB: ============== END OF LOAD BALANCING =============== 11094.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11094.4 LDB: ============= START OF LOAD BALANCING ============== 11094.7 LDB: Largest compute 5797 load 0.023608 is 19.6% of average load 0.120352 LDB: Average compute 0.001358 is 1.1% of average load 0.120352 LDB: TIME 11094.7 LOAD: AVG 0.120352 MAX 0.165442 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 11094.7 LOAD: AVG 0.120352 MAX 0.165442 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: TIME 11094.7 LOAD: AVG 0.120352 MAX 0.165442 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: ============== END OF LOAD BALANCING =============== 11094.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11094.7 PRESSURE: 4213000 161.593 -30.9734 -83.6262 -30.9726 -74.8811 -7.04033 -83.6261 -7.04017 81.674 GPRESSURE: 4213000 187.507 -51.6149 -52.4026 -38.9996 -39.5544 11.7688 -114.661 -50.2288 103.213 PRESSAVG: 4213000 24.0515 -4.92744 8.12183 -4.92738 -1.77866 26.535 8.12183 26.535 -17.002 GPRESSAVG: 4213000 23.8294 -4.43048 8.11373 -5.30096 -1.90737 26.6016 8.74303 26.7231 -16.6328 TIMING: 4213000 CPU: 11092.9, 0.00261418/step Wall: 11092.9, 0.00261418/step, 4.20229 hours remaining, 210.757812 MB of memory in use. ENERGY: 4213000 655.5479 1854.8011 1850.2122 96.7932 -212609.7800 18150.1423 0.0000 0.0000 34581.2655 -155421.0178 299.3727 -190002.2833 -155329.1594 300.2642 56.1286 83.7217 562472.9368 1.7569 1.7631 PRESSURE: 4214000 -12.2771 -46.9498 -107.519 -46.9495 -83.4681 160.447 -107.518 160.446 -338.616 GPRESSURE: 4214000 63.4583 -23.9901 -109.292 -37.4275 -57.4923 155.835 -51.7438 147.639 -350.414 PRESSAVG: 4214000 11.3925 7.96976 4.89523 7.9698 7.52019 2.91823 4.8952 2.91825 -4.69489 GPRESSAVG: 4214000 11.722 7.40083 4.65125 8.03714 7.43835 2.7498 4.5797 3.43967 -5.08759 TIMING: 4214000 CPU: 11095.5, 0.0025891/step Wall: 11095.5, 0.0025891/step, 4.16125 hours remaining, 210.757812 MB of memory in use. ENERGY: 4214000 627.5031 1830.4522 1832.3836 110.6336 -212418.5378 17952.1190 0.0000 0.0000 34408.2096 -155657.2368 297.8745 -190065.4463 -155559.7133 299.9305 -144.7871 -114.8160 562496.7606 4.7393 4.6909 PRESSURE: 4215000 7.73143 117.36 43.7822 117.36 -134.772 -1.74302 43.7829 -1.74303 -277.627 GPRESSURE: 4215000 4.23872 211.329 28.7785 62.7635 -72.9366 32.8557 -12.8857 5.20806 -245.132 PRESSAVG: 4215000 1.60479 1.96759 -12.0943 1.96759 10.4164 6.53072 -12.0942 6.53075 -0.72449 GPRESSAVG: 4215000 1.91567 2.30754 -11.8756 1.75274 10.4178 6.69554 -12.5329 6.40424 -0.861178 TIMING: 4215000 CPU: 11098, 0.00259681/step Wall: 11098, 0.00259681/step, 4.17293 hours remaining, 210.757812 MB of memory in use. ENERGY: 4215000 666.1191 1888.8731 1827.8632 98.4695 -212638.7892 18072.0380 0.0000 0.0000 34724.5848 -155360.8416 300.6134 -190085.4264 -155269.9416 299.7538 -134.8891 -104.6101 565084.2448 3.7656 3.8241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4215000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4215000 WRITING COORDINATES TO RESTART FILE AT STEP 4215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4216000 -100.721 -114.519 19.2125 -114.517 -300.966 16.3996 19.2142 16.3994 -165.42 GPRESSURE: 4216000 -29.5677 -101.647 7.60214 -110.728 -279.457 35.0432 38.4015 3.69884 -151.152 PRESSAVG: 4216000 36.2357 9.26058 -6.60649 9.26062 21.1972 -9.09086 -6.6065 -9.09087 -58.797 GPRESSAVG: 4216000 36.2452 9.12211 -6.94798 9.14887 21.0293 -9.31198 -5.96569 -9.32494 -58.584 TIMING: 4216000 CPU: 11100.7, 0.00264152/step Wall: 11100.7, 0.00264152/step, 4.24405 hours remaining, 210.757812 MB of memory in use. ENERGY: 4216000 634.8156 1830.5353 1852.4659 111.7203 -212585.9950 17908.9462 0.0000 0.0000 34566.2603 -155681.2513 299.2428 -190247.5116 -155576.9709 300.4666 -189.0355 -153.3922 561885.3053 -0.4547 -0.4365 LDB: ============= START OF LOAD BALANCING ============== 11104.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11104.8 LDB: =============== DONE WITH MIGRATION ================ 11104.8 LDB: ============= START OF LOAD BALANCING ============== 11105.1 LDB: Largest compute 5797 load 0.024501 is 20.4% of average load 0.120339 LDB: Average compute 0.001361 is 1.1% of average load 0.120339 LDB: TIME 11105.1 LOAD: AVG 0.120339 MAX 0.164305 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 11105.1 LOAD: AVG 0.120339 MAX 0.164305 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 11105.1 LOAD: AVG 0.120339 MAX 0.164305 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11105.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11105.1 PRESSURE: 4217000 -132.331 158.267 -89.8751 158.267 -303.789 -36.1112 -89.8756 -36.1125 -48.342 GPRESSURE: 4217000 -92.0711 120.459 -45.7212 92.8088 -304.661 4.64042 -153.763 -72.9584 16.085 PRESSAVG: 4217000 26.9815 47.4782 -1.48767 47.4781 -25.098 16.8121 -1.4877 16.8121 -13.6248 GPRESSAVG: 4217000 26.8032 47.5293 -1.50552 47.9554 -24.9046 17.0415 -1.68214 16.4612 -13.6881 TIMING: 4217000 CPU: 11103.3, 0.00260837/step Wall: 11103.3, 0.00260837/step, 4.19005 hours remaining, 211.269531 MB of memory in use. ENERGY: 4217000 655.9217 1900.9240 1832.1859 100.5717 -212565.7585 17905.1268 0.0000 0.0000 34547.2552 -155623.7731 299.0782 -190171.0283 -155533.7658 300.4008 -161.4875 -126.8823 561132.8614 -3.9138 -3.9298 PRESSURE: 4218000 -280.847 12.647 166.009 12.6458 -51.3026 66.6656 166.009 66.6658 -226.148 GPRESSURE: 4218000 -207.347 59.1529 177.806 63.2357 -16.0074 88.5183 152.159 92.4174 -240.913 PRESSAVG: 4218000 -29.4305 6.28535 -8.35424 6.28534 59.7249 -7.10761 -8.35425 -7.1076 -4.56552 GPRESSAVG: 4218000 -29.2392 6.59684 -8.38436 6.05155 59.5295 -7.05604 -8.52507 -6.77446 -4.76691 TIMING: 4218000 CPU: 11105.9, 0.00259619/step Wall: 11105.9, 0.00259619/step, 4.16976 hours remaining, 211.269531 MB of memory in use. ENERGY: 4218000 636.2659 1926.2251 1842.5474 103.7866 -212387.2680 17900.5629 0.0000 0.0000 34506.3173 -155471.5630 298.7238 -189977.8802 -155373.1275 299.1382 -186.0992 -154.7560 563953.3484 8.5763 8.5078 PRESSURE: 4219000 55.6419 -43.0895 114.702 -43.0892 -19.1604 61.9974 114.702 61.997 154.656 GPRESSURE: 4219000 100.095 -48.9943 131.134 -64.3438 9.09466 153.678 90.944 32.5457 175.436 PRESSAVG: 4219000 8.6995 3.49038 -25.0138 3.49039 -26.6298 3.09341 -25.0139 3.09343 2.92954 GPRESSAVG: 4219000 8.63888 3.20638 -24.6663 3.29934 -26.7237 3.09631 -24.8565 2.99054 2.84546 TIMING: 4219000 CPU: 11108.5, 0.00259346/step Wall: 11108.5, 0.00259346/step, 4.16466 hours remaining, 211.269531 MB of memory in use. ENERGY: 4219000 656.2974 1916.3887 1822.2678 104.1961 -212976.0404 18371.6064 0.0000 0.0000 34653.2060 -155452.0781 299.9955 -190105.2841 -155355.2716 299.3875 63.7125 94.8754 561352.6274 -5.0002 -5.0798 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4220000 WRITING COORDINATES TO RESTART FILE AT STEP 4220000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4220000 -109.653 -146.691 -95.3228 -146.691 -37.2432 -88.6303 -95.3234 -88.632 -199.862 GPRESSURE: 4220000 -57.6147 -45.5782 -109.886 -186.724 -37.2758 -109.062 -116.768 -102.453 -153.964 PRESSAVG: 4220000 25.2852 26.894 -4.40524 26.894 -18.4118 -6.89321 -4.40526 -6.89319 17.5936 GPRESSAVG: 4220000 25.1999 27.2578 -4.81032 27.003 -18.5691 -7.23719 -4.43026 -6.63126 17.7092 TIMING: 4220000 CPU: 11111.1, 0.00261236/step Wall: 11111.1, 0.00261236/step, 4.19428 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4220000 637.5737 1877.1957 1881.2210 113.4049 -213225.8947 18093.1762 0.0000 0.0000 34636.0958 -155987.2274 299.8473 -190623.3231 -155892.1320 299.5755 -115.5861 -82.9515 560114.9071 8.1557 8.1134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4220000 WRITING VELOCITIES TO RESTART FILE AT STEP 4220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11115.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11115.3 LDB: =============== DONE WITH MIGRATION ================ 11115.3 LDB: ============= START OF LOAD BALANCING ============== 11115.5 LDB: Largest compute 5797 load 0.023696 is 19.7% of average load 0.120271 LDB: Average compute 0.001360 is 1.1% of average load 0.120271 LDB: TIME 11115.5 LOAD: AVG 0.120271 MAX 0.164405 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 11115.5 LOAD: AVG 0.120271 MAX 0.164405 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 11115.5 LOAD: AVG 0.120271 MAX 0.164405 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: ============== END OF LOAD BALANCING =============== 11115.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11115.5 PRESSURE: 4221000 -226.998 14.6101 -92.4922 14.6092 -51.2975 67.964 -92.4913 67.9644 -359.257 GPRESSURE: 4221000 -228.8 111.3 -0.194584 -32.6588 16.5539 16.6941 -104.049 98.0645 -326.876 PRESSAVG: 4221000 28.4151 -20.4543 23.2971 -20.4543 12.9285 9.54515 23.2971 9.54515 -35.7229 GPRESSAVG: 4221000 28.6645 -20.3234 23.5645 -20.3553 12.7838 9.68871 23.2973 9.64731 -35.7389 TIMING: 4221000 CPU: 11113.7, 0.00262243/step Wall: 11113.7, 0.00262243/step, 4.20973 hours remaining, 210.757812 MB of memory in use. ENERGY: 4221000 670.4719 1928.6999 1837.1317 101.0704 -213083.0464 18003.9943 0.0000 0.0000 34773.3385 -155768.3397 301.0355 -190541.6782 -155668.7842 299.3063 -212.5174 -179.7072 560699.5444 1.8736 1.9032 PRESSURE: 4222000 -111.244 -86.1343 -38.9253 -86.1338 118.157 -10.3449 -38.9238 -10.3446 191.687 GPRESSURE: 4222000 -105.41 -83.3654 71.3527 -74.3842 174.298 59.3688 -80.9927 6.07228 204.843 PRESSAVG: 4222000 33.5733 -19.1423 9.02266 -19.1423 -20.575 -7.8845 9.02267 -7.8845 -12.4756 GPRESSAVG: 4222000 33.3367 -19.7536 9.43439 -18.9685 -20.6417 -7.83952 8.86317 -7.87132 -12.5878 TIMING: 4222000 CPU: 11116.3, 0.0025935/step Wall: 11116.3, 0.0025935/step, 4.16257 hours remaining, 210.757812 MB of memory in use. ENERGY: 4222000 657.3794 1849.6040 1854.6786 116.6463 -213227.2974 18295.4363 0.0000 0.0000 34534.6351 -155918.9176 298.9690 -190453.5527 -155821.0328 298.9059 66.1998 91.2434 562637.5346 0.1742 0.0357 PRESSURE: 4223000 83.5643 23.646 29.2071 23.6469 -14.8799 -14.8413 29.2086 -14.8428 -65.9031 GPRESSURE: 4223000 110.223 93.3277 -42.1037 -6.21975 70.6975 -23.6954 128.354 2.57591 -86.3129 PRESSAVG: 4223000 -20.2175 0.71625 -0.884478 0.716285 15.7736 -4.12561 -0.884463 -4.12563 19.9944 GPRESSAVG: 4223000 -20.3762 1.01645 -1.14977 0.302414 15.8474 -4.67469 -0.723659 -4.00839 19.8955 TIMING: 4223000 CPU: 11118.9, 0.00260121/step Wall: 11118.9, 0.00260121/step, 4.17421 hours remaining, 210.757812 MB of memory in use. ENERGY: 4223000 621.6030 1854.9723 1817.6975 95.1880 -212957.1203 18104.2233 0.0000 0.0000 34588.2865 -155875.1497 299.4335 -190463.4362 -155774.7405 298.6161 0.9271 31.5358 561770.8827 5.1835 5.1222 PRESSURE: 4224000 -114.895 51.3429 -63.4623 51.3427 -281.875 -78.4248 -63.4624 -78.4249 -289.532 GPRESSURE: 4224000 -72.7789 56.4143 -149.465 54.1682 -291.712 -135.102 -37.0251 -83.3321 -222.145 PRESSAVG: 4224000 23.7392 24.9674 4.49626 24.9674 0.679827 -8.048 4.49622 -8.04795 -11.15 GPRESSAVG: 4224000 23.818 24.7094 4.47202 25.174 0.560986 -7.80645 4.13757 -7.84705 -11.455 TIMING: 4224000 CPU: 11121.5, 0.00260067/step Wall: 11121.5, 0.00260067/step, 4.17263 hours remaining, 210.757812 MB of memory in use. ENERGY: 4224000 649.5209 1901.7175 1836.1142 115.2846 -212723.8127 17756.5937 0.0000 0.0000 34564.9389 -155899.6430 299.2313 -190464.5819 -155802.0903 298.5991 -228.7672 -195.5454 561243.0252 4.4230 4.3080 LDB: ============= START OF LOAD BALANCING ============== 11125.7 LDB: ============== END OF LOAD BALANCING =============== 11125.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11125.7 LDB: ============= START OF LOAD BALANCING ============== 11125.9 LDB: Largest compute 5797 load 0.024399 is 20.3% of average load 0.120218 LDB: Average compute 0.001369 is 1.1% of average load 0.120218 LDB: TIME 11125.9 LOAD: AVG 0.120218 MAX 0.16497 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 11125.9 LOAD: AVG 0.120218 MAX 0.16497 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 11125.9 LOAD: AVG 0.120218 MAX 0.16497 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11125.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11125.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4225000 WRITING COORDINATES TO RESTART FILE AT STEP 4225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4225000 34.711 -2.05928 145.699 -2.05907 -159.772 -50.0067 145.7 -50.0054 -32.485 GPRESSURE: 4225000 56.8776 -54.149 172.544 -24.7869 -117.56 26.2405 138.548 -76.8235 14.2906 PRESSAVG: 4225000 -25.8704 29.5112 18.2744 29.5112 15.1793 -18.4916 18.2744 -18.4916 11.0772 GPRESSAVG: 4225000 -25.6959 29.1718 17.9492 29.3868 15.2735 -18.5369 18.7927 -18.4054 10.7938 TIMING: 4225000 CPU: 11124.2, 0.00266393/step Wall: 11124.2, 0.00266393/step, 4.27339 hours remaining, 212.296875 MB of memory in use. ENERGY: 4225000 642.0407 1898.8868 1855.5087 90.5309 -212960.5444 18215.6867 0.0000 0.0000 34481.5495 -155776.3410 298.5094 -190257.8905 -155678.9559 298.6627 -52.5152 -15.4639 561932.2452 0.1287 0.1238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4225000 PRESSURE: 4226000 112.003 -35.5973 -140.457 -35.5977 -3.00117 64.2704 -140.457 64.2706 -51.0077 GPRESSURE: 4226000 136.499 21.5439 -140.339 -1.48637 41.578 90.6096 -156.7 33.273 -40.6095 PRESSAVG: 4226000 -2.05096 6.33217 2.71663 6.33219 -15.639 19.3745 2.71662 19.3745 -6.09037 GPRESSAVG: 4226000 -2.26227 6.76371 3.09446 6.52165 -15.5614 19.6982 2.50856 18.9925 -6.03156 TIMING: 4226000 CPU: 11126.8, 0.00259608/step Wall: 11126.8, 0.00259608/step, 4.16382 hours remaining, 212.296875 MB of memory in use. ENERGY: 4226000 657.8676 1879.9794 1845.4446 111.8705 -212836.9816 17996.0647 0.0000 0.0000 34546.3503 -155799.4045 299.0704 -190345.7547 -155703.4071 299.2695 19.3314 45.8226 563719.5679 -7.9268 -7.9517 PRESSURE: 4227000 -247.144 -17.4578 -248.931 -17.4576 -102.334 118.519 -248.931 118.52 -318.702 GPRESSURE: 4227000 -220.909 30.2073 -282.088 -99.3283 -131.037 63.7023 -232.357 182.381 -216.166 PRESSAVG: 4227000 19.3936 -25.5195 -2.93763 -25.5195 12.1119 29.3986 -2.93761 29.3987 -11.2279 GPRESSAVG: 4227000 19.5291 -25.8294 -3.16291 -25.4824 11.8695 28.8811 -2.96563 29.4705 -11.1066 TIMING: 4227000 CPU: 11129.4, 0.00259503/step Wall: 11129.4, 0.00259503/step, 4.16142 hours remaining, 212.296875 MB of memory in use. ENERGY: 4227000 588.7020 1912.4848 1817.9256 101.1616 -212922.3373 18007.5292 0.0000 0.0000 34474.8786 -156019.6555 298.4517 -190494.5341 -155926.2374 299.0721 -222.7267 -189.3705 562571.0907 6.7592 6.7640 PRESSURE: 4228000 -184.43 -1.55571 150.501 -1.55655 306.914 161.17 150.5 161.171 96.4088 GPRESSURE: 4228000 -163.586 11.7203 118.566 11.7603 346.639 217.656 50.4453 76.8671 118.572 PRESSAVG: 4228000 4.47834 6.46224 6.43076 6.4622 23.0956 21.129 6.43078 21.1291 -10.3479 GPRESSAVG: 4228000 4.47751 6.7416 6.64737 6.3793 23.1806 21.3858 6.53273 21.1708 -10.4436 TIMING: 4228000 CPU: 11132, 0.00258285/step Wall: 11132, 0.00258285/step, 4.14117 hours remaining, 212.296875 MB of memory in use. ENERGY: 4228000 655.0570 1837.3604 1855.5751 119.5871 -213426.6047 18376.5092 0.0000 0.0000 34638.0042 -155944.5119 299.8639 -190582.5161 -155855.7671 299.5854 72.9645 100.5418 560922.8904 5.7420 5.7382 LDB: ============= START OF LOAD BALANCING ============== 11136.1 LDB: ============== END OF LOAD BALANCING =============== 11136.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11136.1 LDB: ============= START OF LOAD BALANCING ============== 11136.4 LDB: Largest compute 5797 load 0.022768 is 18.9% of average load 0.120313 LDB: Average compute 0.001366 is 1.1% of average load 0.120313 LDB: TIME 11136.4 LOAD: AVG 0.120313 MAX 0.165186 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.957 MB LDB: TIME 11136.4 LOAD: AVG 0.120313 MAX 0.165186 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.957 MB LDB: TIME 11136.4 LOAD: AVG 0.120313 MAX 0.165186 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.957 MB LDB: ============== END OF LOAD BALANCING =============== 11136.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11136.4 PRESSURE: 4229000 -406.456 228.488 67.2478 228.487 -285.626 43.4198 67.2479 43.4211 -93.4325 GPRESSURE: 4229000 -383.268 161.637 13.3233 216.391 -266.038 10.6699 91.9449 66.8814 -38.2149 PRESSAVG: 4229000 -17.3231 -18.1659 -14.0472 -18.1659 16.8026 15.8884 -14.0472 15.8884 3.42611 GPRESSAVG: 4229000 -17.253 -18.3331 -14.5813 -18.0649 16.7495 15.8817 -14.0646 15.7939 3.22512 TIMING: 4229000 CPU: 11134.6, 0.00260186/step Wall: 11134.6, 0.00260186/step, 4.17093 hours remaining, 210.414062 MB of memory in use. ENERGY: 4229000 615.6404 1911.3913 1832.7016 110.8155 -212307.3804 17502.1773 0.0000 0.0000 34548.9555 -155785.6987 299.0930 -190334.6542 -155692.8027 298.6084 -261.8381 -229.1737 562070.0223 0.9685 0.9072 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4230000 WRITING COORDINATES TO RESTART FILE AT STEP 4230000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4230000 -446.398 -88.3377 -23.2639 -88.3381 -205.892 54.7109 -23.2641 54.7112 -240.22 GPRESSURE: 4230000 -400.216 -25.3662 -26.5476 -191.219 -140.857 91.2103 23.7942 28.9534 -257.242 PRESSAVG: 4230000 8.76326 -32.6872 6.13656 -32.6872 -0.653013 7.78523 6.13652 7.78517 -30.0666 GPRESSAVG: 4230000 8.61434 -32.5116 6.231 -33.2685 -0.507923 7.67507 5.97059 7.66005 -29.9882 TIMING: 4230000 CPU: 11137.2, 0.00262052/step Wall: 11137.2, 0.00262052/step, 4.2001 hours remaining, 210.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4230000 664.5123 1848.8462 1829.9464 104.9441 -212475.1645 17824.7061 0.0000 0.0000 34433.3869 -155768.8224 298.0925 -190202.2093 -155675.2277 298.8839 -297.5034 -266.1051 564140.1181 -7.3188 -7.2939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4230000 WRITING VELOCITIES TO RESTART FILE AT STEP 4230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4231000 -104.42 5.8701 -155.298 5.86995 -248.256 -38.7388 -155.297 -38.7392 14.306 GPRESSURE: 4231000 -54.2805 14.8095 -117.143 44.2165 -204.478 -54.207 -174.824 -62.7178 20.3859 PRESSAVG: 4231000 -37.0869 -3.23473 -3.0886 -3.23475 27.2798 -9.85022 -3.08861 -9.85018 29.6142 GPRESSAVG: 4231000 -37.0609 -3.22651 -2.80583 -2.73635 27.2329 -9.76362 -2.93868 -10.0358 29.4118 TIMING: 4231000 CPU: 11139.8, 0.00259381/step Wall: 11139.8, 0.00259381/step, 4.15658 hours remaining, 210.414062 MB of memory in use. ENERGY: 4231000 572.8916 1862.9019 1858.6096 100.7183 -212403.7328 17791.5781 0.0000 0.0000 34639.7309 -155577.3023 299.8788 -190217.0333 -155476.9171 299.3062 -112.7902 -79.4576 561510.0777 6.6023 6.5279 PRESSURE: 4232000 335.641 3.36979 78.543 3.36903 112.493 27.5069 78.5427 27.5069 -121.605 GPRESSURE: 4232000 350.495 -19.8669 121.948 -45.9853 149.877 75.7203 56.9137 40.1082 -85.8656 PRESSAVG: 4232000 -11.5025 15.0776 7.41413 15.0776 -11.9407 -8.95973 7.41409 -8.95976 33.9597 GPRESSAVG: 4232000 -11.5457 15.0455 7.22921 15.1489 -11.9827 -8.72439 7.06538 -8.87849 33.9848 TIMING: 4232000 CPU: 11142.4, 0.00259874/step Wall: 11142.4, 0.00259874/step, 4.16377 hours remaining, 210.414062 MB of memory in use. ENERGY: 4232000 664.0231 1896.0820 1825.1927 95.2007 -213064.1777 18265.1271 0.0000 0.0000 34622.7284 -155695.8237 299.7316 -190318.5521 -155600.4080 299.3206 108.8431 138.1691 560595.0315 3.5055 3.4855 LDB: ============= START OF LOAD BALANCING ============== 11146.5 LDB: ============== END OF LOAD BALANCING =============== 11146.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11146.5 LDB: ============= START OF LOAD BALANCING ============== 11146.8 LDB: Largest compute 5797 load 0.023704 is 19.7% of average load 0.120221 LDB: Average compute 0.001364 is 1.1% of average load 0.120221 LDB: TIME 11146.8 LOAD: AVG 0.120221 MAX 0.1657 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.242 MB LDB: TIME 11146.8 LOAD: AVG 0.120221 MAX 0.1657 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.27 MB LDB: TIME 11146.8 LOAD: AVG 0.120221 MAX 0.1657 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11146.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11146.8 PRESSURE: 4233000 218.771 49.895 -54.2921 49.894 89.9639 67.4507 -54.2925 67.4498 119.192 GPRESSURE: 4233000 173.383 38.5037 -27.9638 81.2579 175.215 9.30081 -66.688 15.1216 161.491 PRESSAVG: 4233000 -5.62124 -8.87605 12.671 -8.87604 -6.89179 17.3807 12.671 17.3807 29.5546 GPRESSAVG: 4233000 -5.65568 -8.58159 12.9923 -9.09614 -6.92206 17.1908 12.6447 17.1247 29.4363 TIMING: 4233000 CPU: 11145, 0.0026179/step Wall: 11145, 0.0026179/step, 4.19374 hours remaining, 211.371094 MB of memory in use. ENERGY: 4233000 653.3691 1880.6772 1842.0293 108.3512 -213562.2888 18458.7700 0.0000 0.0000 34693.3630 -155925.7288 300.3431 -190619.0919 -155831.6385 299.2139 142.6423 170.0295 560120.9701 5.6805 5.6195 PRESSURE: 4234000 -250.597 -45.9311 -86.9473 -45.9315 137.479 -102.612 -86.9464 -102.613 -385.902 GPRESSURE: 4234000 -230.402 56.9918 -95.0758 -36.9224 164.576 -114.052 -132.735 -124.955 -330.331 PRESSAVG: 4234000 -7.51233 -23.8338 -26.8778 -23.8339 49.4247 -8.69562 -26.8778 -8.69567 -29.6982 GPRESSAVG: 4234000 -7.52159 -23.8535 -26.9195 -23.5452 49.2075 -8.73459 -26.8215 -8.77248 -29.6995 TIMING: 4234000 CPU: 11147.6, 0.00259692/step Wall: 11147.6, 0.00259692/step, 4.1594 hours remaining, 211.371094 MB of memory in use. ENERGY: 4234000 651.5717 1917.6235 1843.1514 101.4870 -213283.3761 18108.1826 0.0000 0.0000 34356.4999 -156304.8600 297.4269 -190661.3599 -156208.4185 298.1976 -166.3401 -132.0523 561111.5288 4.0714 3.9955 PRESSURE: 4235000 34.6673 -6.89571 -95.5459 -6.89539 355.777 -201.14 -95.5456 -201.139 346.261 GPRESSURE: 4235000 21.3573 24.1023 -70.9514 -49.5121 424.401 -165.468 -117.527 -150.961 397.872 PRESSAVG: 4235000 -26.0246 12.6331 8.58995 12.633 54.6263 -1.78767 8.58994 -1.78768 -4.01861 GPRESSAVG: 4235000 -26.1881 12.5649 8.13046 12.2135 54.8763 -2.0696 8.27746 -1.4429 -3.98733 TIMING: 4235000 CPU: 11150.2, 0.00259755/step Wall: 11150.2, 0.00259755/step, 4.15969 hours remaining, 211.371094 MB of memory in use. ENERGY: 4235000 625.7474 1907.1305 1856.3375 106.6085 -213665.5915 18639.6656 0.0000 0.0000 34440.5228 -156089.5792 298.1543 -190530.1019 -156001.0082 297.6978 245.5684 281.2102 560347.8584 8.1944 8.2336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4235000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4235000 WRITING COORDINATES TO RESTART FILE AT STEP 4235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4236000 -46.5084 -29.5855 -95.372 -29.5865 251.572 -7.8113 -95.3731 -7.80998 265.573 GPRESSURE: 4236000 31.7559 -62.4314 -40.4271 -54.2749 256.687 -34.4114 -157.466 53.7128 277.388 PRESSAVG: 4236000 0.66015 -14.0827 -2.95226 -14.0827 5.49963 16.0463 -2.95226 16.0463 -7.03815 GPRESSAVG: 4236000 0.547224 -14.0243 -2.73223 -13.8222 5.46936 16.1513 -2.71467 15.8855 -7.02976 TIMING: 4236000 CPU: 11152.8, 0.00262699/step Wall: 11152.8, 0.00262699/step, 4.20611 hours remaining, 211.371094 MB of memory in use. ENERGY: 4236000 655.2942 1919.3046 1835.3305 117.2504 -213497.4969 18212.7919 0.0000 0.0000 34556.9483 -156200.5771 299.1622 -190757.5254 -156102.3773 298.1229 156.8786 188.6102 559320.8224 -0.2928 -0.3377 LDB: ============= START OF LOAD BALANCING ============== 11157 LDB: ============== END OF LOAD BALANCING =============== 11157 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11157 LDB: ============= START OF LOAD BALANCING ============== 11157.2 LDB: Largest compute 5797 load 0.024544 is 20.4% of average load 0.120320 LDB: Average compute 0.001364 is 1.1% of average load 0.120320 LDB: TIME 11157.2 LOAD: AVG 0.12032 MAX 0.16611 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.871 MB LDB: TIME 11157.2 LOAD: AVG 0.12032 MAX 0.16611 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.02 MB LDB: TIME 11157.2 LOAD: AVG 0.12032 MAX 0.16611 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.02 MB LDB: ============== END OF LOAD BALANCING =============== 11157.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11157.2 PRESSURE: 4237000 109.181 92.1744 -56.7514 92.1746 -63.7396 -39.3835 -56.7525 -39.3831 -210.051 GPRESSURE: 4237000 90.7848 87.4709 -76.8648 38.6541 5.16784 -51.3268 -81.8725 39.7455 -165.743 PRESSAVG: 4237000 4.72672 -26.3241 19.0111 -26.3241 21.8813 -5.96313 19.011 -5.96309 -18.4731 GPRESSAVG: 4237000 4.5285 -26.5068 19.204 -26.3135 21.8721 -6.03328 19.4771 -5.64574 -18.4323 TIMING: 4237000 CPU: 11155.4, 0.00261491/step Wall: 11155.4, 0.00261491/step, 4.18603 hours remaining, 212.039062 MB of memory in use. ENERGY: 4237000 671.0190 1875.9196 1858.0476 114.8598 -213080.2223 18157.5310 0.0000 0.0000 34688.3932 -155714.4520 300.3001 -190402.8452 -155627.2841 299.0638 -54.8698 -23.2634 561561.0433 2.7116 2.6561 PRESSURE: 4238000 -290.801 28.8005 10.0703 28.801 146.437 16.3451 10.0704 16.3446 208.606 GPRESSURE: 4238000 -208.221 55.194 -21.599 -43.0205 176.572 -42.5989 18.7105 47.3853 195.752 PRESSAVG: 4238000 -25.0375 4.80391 15.8617 4.80394 -20.3939 26.2967 15.8617 26.2966 51.0627 GPRESSAVG: 4238000 -24.8803 5.20942 15.4349 4.34727 -20.3969 26.9531 15.8133 26.1088 51.0749 TIMING: 4238000 CPU: 11158, 0.00259243/step Wall: 11158, 0.00259243/step, 4.14933 hours remaining, 212.242188 MB of memory in use. ENERGY: 4238000 611.0850 1887.5024 1810.2233 116.0529 -213146.7425 18115.3727 0.0000 0.0000 34740.3702 -155866.1359 300.7501 -190606.5062 -155766.1348 299.6668 21.4139 54.7010 561706.7262 1.8771 1.9326 PRESSURE: 4239000 -116.012 4.61184 -107.812 4.61192 65.5513 54.3993 -107.811 54.4 -144.603 GPRESSURE: 4239000 -137.658 -22.6994 -140.6 20.6164 90.0366 35.316 -61.1664 71.5976 -61.1833 PRESSAVG: 4239000 15.6362 -25.5906 -2.10463 -25.5907 -13.2998 5.16947 -2.10459 5.16945 -5.11282 GPRESSAVG: 4239000 15.3618 -25.9733 -1.40161 -25.0291 -13.3261 4.91292 -2.39148 5.17991 -4.93041 TIMING: 4239000 CPU: 11160.6, 0.00259149/step Wall: 11160.6, 0.00259149/step, 4.1471 hours remaining, 212.242188 MB of memory in use. ENERGY: 4239000 644.0131 1884.1721 1848.3188 108.2799 -212607.5001 18032.3839 0.0000 0.0000 34563.8651 -155526.4671 299.2220 -190090.3322 -155433.8132 299.2054 -65.0215 -36.2683 562164.0778 -0.9255 -0.9649 PRESSURE: 4240000 -59.3136 -85.923 179.239 -85.9233 -183.857 -58.8057 179.239 -58.8045 139.849 GPRESSURE: 4240000 -79.7279 -85.3849 191.608 -107.5 -55.5836 16.8629 100.825 -95.9925 122.133 PRESSAVG: 4240000 4.29465 -19.095 24.1757 -19.095 15.3397 -17.0131 24.1757 -17.0131 -13.6287 GPRESSAVG: 4240000 4.2305 -18.9985 24.5289 -19.4676 15.6503 -17.3297 24.2607 -16.484 -13.8424 TIMING: 4240000 CPU: 11163.2, 0.00260151/step Wall: 11163.2, 0.0026015/step, 4.16241 hours remaining, 212.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4240000 629.7983 1876.7539 1832.7265 109.3899 -213144.6382 18310.3789 0.0000 0.0000 34698.8535 -155686.7373 300.3906 -190385.5908 -155586.2925 300.0424 -34.4404 -4.3928 562214.9519 2.0019 2.0128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4240000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4240000 WRITING COORDINATES TO RESTART FILE AT STEP 4240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11167.4 LDB: ============== END OF LOAD BALANCING =============== 11167.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11167.4 LDB: ============= START OF LOAD BALANCING ============== 11167.7 LDB: Largest compute 5797 load 0.022788 is 18.9% of average load 0.120397 LDB: Average compute 0.001359 is 1.1% of average load 0.120397 LDB: TIME 11167.7 LOAD: AVG 0.120397 MAX 0.167639 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 11167.7 LOAD: AVG 0.120397 MAX 0.167639 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 11167.7 LOAD: AVG 0.120397 MAX 0.167639 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: ============== END OF LOAD BALANCING =============== 11167.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11167.7 PRESSURE: 4241000 -113.506 41.0065 -77.4919 41.006 -71.3455 47.9128 -77.4918 47.9136 193.094 GPRESSURE: 4241000 -88.9234 105.259 -24.0342 29.6263 -15.7551 53.6432 -84.0688 77.9905 213.566 PRESSAVG: 4241000 15.9491 -31.1407 -23.4205 -31.1407 22.8411 -24.8772 -23.4205 -24.8772 -26.9952 GPRESSAVG: 4241000 15.8898 -31.4323 -23.4165 -30.3076 22.9496 -24.8293 -23.4625 -25.0391 -27.013 TIMING: 4241000 CPU: 11165.9, 0.00266719/step Wall: 11165.9, 0.00266719/step, 4.26676 hours remaining, 211.585938 MB of memory in use. ENERGY: 4241000 628.8492 1886.4186 1848.3944 99.5413 -212835.3425 18129.9867 0.0000 0.0000 34666.6321 -155575.5202 300.1117 -190242.1523 -155476.6016 299.6596 2.7478 36.2958 562642.9305 3.9317 3.9422 PRESSURE: 4242000 168.337 -34.7143 93.8478 -34.7134 -29.0968 41.9202 93.8476 41.9203 -48.1305 GPRESSURE: 4242000 194.457 -126.393 70.1567 17.3169 -25.4893 69.6314 118.974 38.2957 16.0583 PRESSAVG: 4242000 -27.1501 6.07751 21.3335 6.07753 -1.784 12.4592 21.3335 12.4592 17.3226 GPRESSAVG: 4242000 -27.4968 5.93609 20.9598 5.84453 -1.86916 12.6806 21.4592 12.3016 17.6693 TIMING: 4242000 CPU: 11168.5, 0.00258904/step Wall: 11168.5, 0.00258904/step, 4.14103 hours remaining, 211.585938 MB of memory in use. ENERGY: 4242000 614.9386 1899.6615 1848.0382 109.2488 -213321.2910 18389.5797 0.0000 0.0000 34636.9150 -155822.9093 299.8544 -190459.8243 -155726.8888 299.7099 30.3697 61.6754 561500.5817 -3.8705 -3.8989 PRESSURE: 4243000 235.734 -22.1164 173.023 -22.117 371.34 40.0605 173.023 40.0598 50.7307 GPRESSURE: 4243000 309.42 10.7605 147.271 -91.8767 410.925 44.8162 154.359 119.689 38.6923 PRESSAVG: 4243000 -20.8047 -24.8652 -6.60884 -24.8652 6.13954 55.7062 -6.60883 55.7062 12.3852 GPRESSAVG: 4243000 -20.4368 -24.9639 -6.42302 -25.1318 5.89379 55.5657 -6.52015 56.4275 12.2466 TIMING: 4243000 CPU: 11171.1, 0.00258758/step Wall: 11171.1, 0.00258758/step, 4.13798 hours remaining, 211.585938 MB of memory in use. ENERGY: 4243000 646.2230 1885.4870 1825.5377 99.7263 -213500.3440 18492.3781 0.0000 0.0000 34517.3375 -156033.6543 298.8192 -190550.9919 -155949.9215 298.9998 219.2682 253.0122 560324.4968 -0.7600 -0.7655 PRESSURE: 4244000 -87.9666 39.4629 -26.3582 39.4631 -180.494 -81.7505 -26.3587 -81.7496 -238.586 GPRESSURE: 4244000 -68.4541 17.9156 -32.1336 20.5047 -159.654 -84.0865 12.1875 -51.433 -183.126 PRESSAVG: 4244000 27.4867 -3.90425 -28.3094 -3.90422 3.39825 19.6489 -28.3095 19.6489 -16.8704 GPRESSAVG: 4244000 27.2428 -3.74181 -28.5313 -3.99752 3.57823 19.837 -28.2188 19.0419 -16.9059 TIMING: 4244000 CPU: 11173.6, 0.00258965/step Wall: 11173.6, 0.00258965/step, 4.14056 hours remaining, 211.585938 MB of memory in use. ENERGY: 4244000 633.1121 1931.8245 1819.9976 116.7693 -212849.0557 17995.1590 0.0000 0.0000 34550.7762 -155801.4169 299.1087 -190352.1931 -155708.9619 298.8856 -169.0155 -137.0780 562360.7632 4.6715 4.6384 LDB: ============= START OF LOAD BALANCING ============== 11177.8 LDB: ============== END OF LOAD BALANCING =============== 11177.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11177.8 LDB: ============= START OF LOAD BALANCING ============== 11178 LDB: Largest compute 5797 load 0.022082 is 18.3% of average load 0.120340 LDB: Average compute 0.001363 is 1.1% of average load 0.120340 LDB: TIME 11178.1 LOAD: AVG 0.12034 MAX 0.163711 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.379 MB LDB: TIME 11178.1 LOAD: AVG 0.12034 MAX 0.163711 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.449 MB LDB: TIME 11178.1 LOAD: AVG 0.12034 MAX 0.163711 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.449 MB LDB: ============== END OF LOAD BALANCING =============== 11178.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11178.1 PRESSURE: 4245000 -139.758 180.583 -25.5147 180.583 -149.522 62.4267 -25.5149 62.4256 -22.0738 GPRESSURE: 4245000 -82.8057 178.773 93.145 188.081 -122.542 66.5273 -74.0898 128.108 6.12601 PRESSAVG: 4245000 -6.33499 33.9653 25.5377 33.9653 2.99951 -23.2308 25.5378 -23.2308 1.18794 GPRESSAVG: 4245000 -6.25456 33.8854 25.8052 33.9795 2.87954 -23.3593 25.4107 -23.0619 1.11284 TIMING: 4245000 CPU: 11176.2, 0.00260434/step Wall: 11176.2, 0.00260434/step, 4.16333 hours remaining, 212.480469 MB of memory in use. ENERGY: 4245000 648.0917 1880.3792 1860.4588 119.7603 -212914.3438 18075.3445 0.0000 0.0000 34390.7106 -155939.5987 297.7230 -190330.3092 -155848.4732 298.5470 -103.7849 -66.4073 563857.2674 -0.7158 -0.7541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4245000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4245000 WRITING COORDINATES TO RESTART FILE AT STEP 4245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4246000 76.6012 72.5446 133.263 72.543 -61.8207 -94.7824 133.263 -94.7815 160.652 GPRESSURE: 4246000 112.729 138.472 107.215 50.0745 -60.5553 -183.643 101.304 -78.4728 218.76 PRESSAVG: 4246000 4.50088 4.15366 -0.255006 4.15362 -30.1165 -5.63167 -0.254986 -5.6317 13.7222 GPRESSAVG: 4246000 4.45689 4.31814 -0.553796 4.48026 -30.1604 -5.7059 -0.207525 -6.06781 13.5616 TIMING: 4246000 CPU: 11178.9, 0.00262175/step Wall: 11178.9, 0.00262175/step, 4.19044 hours remaining, 212.605469 MB of memory in use. ENERGY: 4246000 656.2872 1886.1223 1843.2551 116.1584 -213438.2947 18548.2626 0.0000 0.0000 34403.9437 -155984.2654 297.8376 -190388.2091 -155891.3004 298.5358 58.4776 90.3111 563010.6623 -3.9645 -4.0473 PRESSURE: 4247000 -9.93537 38.1065 76.8604 38.1055 -156.056 45.0953 76.8603 45.0961 30.7066 GPRESSURE: 4247000 -42.4954 5.08508 54.0365 114.753 -95.1444 43.9204 -16.0381 85.1625 111.706 PRESSAVG: 4247000 -18.1767 3.66129 4.04199 3.66128 23.0033 -13.3843 4.04197 -13.3843 7.35539 GPRESSAVG: 4247000 -18.1431 3.24431 3.7548 3.19424 22.7507 -13.0999 4.34242 -13.5586 7.63631 TIMING: 4247000 CPU: 11181.5, 0.00260171/step Wall: 11181.5, 0.00260171/step, 4.15768 hours remaining, 212.605469 MB of memory in use. ENERGY: 4247000 664.1081 1875.9697 1817.4054 114.2654 -212937.7650 18028.7024 0.0000 0.0000 34472.7422 -155964.5717 298.4332 -190437.3139 -155863.4077 298.6401 -45.0949 -8.6445 561803.1799 4.0607 4.0813 PRESSURE: 4248000 -194.312 2.81563 -107.478 2.81654 -245.685 -80.0595 -107.477 -80.0608 -100.415 GPRESSURE: 4248000 -221.621 5.68711 -99.7983 39.6169 -195.597 -36.7042 -122.083 -133.913 -20.8293 PRESSAVG: 4248000 29.8663 25.2539 -20.6613 25.2539 -28.3341 36.5092 -20.6614 36.5092 9.54437 GPRESSAVG: 4248000 29.6256 25.2879 -20.1637 25.5347 -28.0428 36.1288 -21.2257 36.8875 9.33484 TIMING: 4248000 CPU: 11184.1, 0.00260174/step Wall: 11184.1, 0.00260174/step, 4.157 hours remaining, 212.605469 MB of memory in use. ENERGY: 4248000 608.2787 1901.9095 1855.6823 111.1869 -212910.7788 18051.7363 0.0000 0.0000 34439.9304 -155942.0546 298.1491 -190381.9850 -155845.7507 298.7510 -180.1374 -146.0157 563880.5238 3.6922 3.6392 LDB: ============= START OF LOAD BALANCING ============== 11188.2 LDB: ============== END OF LOAD BALANCING =============== 11188.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11188.2 LDB: ============= START OF LOAD BALANCING ============== 11188.5 LDB: Largest compute 5797 load 0.022569 is 18.8% of average load 0.120328 LDB: Average compute 0.001368 is 1.1% of average load 0.120328 LDB: TIME 11188.5 LOAD: AVG 0.120328 MAX 0.164818 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 11188.5 LOAD: AVG 0.120328 MAX 0.164818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 11188.5 LOAD: AVG 0.120328 MAX 0.164818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11188.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11188.5 PRESSURE: 4249000 -188.862 -37.8698 18.3668 -37.8691 -67.3182 -33.5112 18.3668 -33.5114 -0.21422 GPRESSURE: 4249000 -163.745 34.7336 -36.1215 -93.4041 2.61393 -26.0712 65.7997 -117.632 -10.6838 PRESSAVG: 4249000 25.0042 12.0413 9.90263 12.0413 -37.9669 -11.3578 9.90263 -11.3578 9.0255 GPRESSAVG: 4249000 25.2843 12.1643 9.99705 11.8209 -38.1927 -11.4275 10.2902 -11.5668 8.98097 TIMING: 4249000 CPU: 11186.7, 0.00260751/step Wall: 11186.7, 0.00260751/step, 4.16549 hours remaining, 212.808594 MB of memory in use. ENERGY: 4249000 642.4008 1924.0463 1807.0463 101.0330 -213210.9193 18193.0163 0.0000 0.0000 34419.0443 -156124.3324 297.9683 -190543.3768 -156024.9290 297.6392 -85.4649 -57.2717 560767.4194 -1.3124 -1.3092 PRESSURE: 4250000 85.8881 257.514 202.141 257.514 -227.962 64.0656 202.141 64.0656 79.335 GPRESSURE: 4250000 100.2 289.271 252.095 224.825 -203.469 93.9868 224.572 78.1876 133.862 PRESSAVG: 4250000 32.1287 -29.3506 10.3079 -29.3506 -14.4155 -18.6054 10.3079 -18.6054 -17.115 GPRESSAVG: 4250000 32.0683 -29.3787 10.057 -29.1584 -14.1813 -18.5294 9.91516 -18.4365 -17.0936 TIMING: 4250000 CPU: 11189.3, 0.00259289/step Wall: 11189.3, 0.00259289/step, 4.14142 hours remaining, 213.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4250000 625.6141 1876.3726 1859.7857 105.1291 -213302.0600 18304.1139 0.0000 0.0000 34544.4758 -155986.5688 299.0542 -190531.0446 -155886.1056 298.1625 -20.9129 10.1976 561973.8055 0.1994 0.2645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4250000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4250000 WRITING COORDINATES TO RESTART FILE AT STEP 4250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4251000 -211.085 -23.7957 -86.5322 -23.7952 -170.749 -48.9384 -86.5316 -48.9398 -327.994 GPRESSURE: 4251000 -135.672 -10.5584 -42.1489 27.6885 -192.893 -34.1564 -101.33 -139.531 -275.31 PRESSAVG: 4251000 50.5083 11.1477 -26.3 11.1477 -35.0339 -17.625 -26.3001 -17.6249 -7.91232 GPRESSAVG: 4251000 50.5761 11.2894 -26.399 11.2194 -35.0364 -17.5523 -26.2611 -18.0561 -7.69741 TIMING: 4251000 CPU: 11191.9, 0.00262444/step Wall: 11191.9, 0.00262444/step, 4.19109 hours remaining, 213.136719 MB of memory in use. ENERGY: 4251000 652.6464 1895.9265 1842.1259 87.7050 -212575.7521 17792.1224 0.0000 0.0000 34541.8407 -155763.3852 299.0314 -190305.2259 -155669.0446 298.4460 -236.6095 -201.2919 562031.6291 2.5207 2.6141 PRESSURE: 4252000 -17.036 62.8121 -161.7 62.8124 129.13 -96.8835 -161.701 -96.8843 -163.462 GPRESSURE: 4252000 32.8252 63.6006 -187.81 99.3006 116.041 -110.032 -85.9676 -47.3943 -106.904 PRESSAVG: 4252000 30.5243 1.33444 -21.6938 1.33444 8.0817 -0.935461 -21.6938 -0.935488 -28.635 GPRESSAVG: 4252000 30.5331 1.38821 -21.636 1.12317 7.89859 -0.863453 -21.9037 -0.546387 -28.5519 TIMING: 4252000 CPU: 11194.5, 0.00260122/step Wall: 11194.5, 0.00260122/step, 4.15328 hours remaining, 213.136719 MB of memory in use. ENERGY: 4252000 626.6841 1945.9722 1879.3569 99.6336 -212979.6074 18256.8081 0.0000 0.0000 34407.0741 -155764.0783 297.8647 -190171.1525 -155675.0759 298.8552 -17.1228 13.9876 562719.7500 3.3237 3.2932 LDB: ============= START OF LOAD BALANCING ============== 11198.6 LDB: ============== END OF LOAD BALANCING =============== 11198.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11198.6 LDB: ============= START OF LOAD BALANCING ============== 11198.9 LDB: Largest compute 5798 load 0.022446 is 18.7% of average load 0.120304 LDB: Average compute 0.001368 is 1.1% of average load 0.120304 LDB: TIME 11198.9 LOAD: AVG 0.120304 MAX 0.166965 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 11198.9 LOAD: AVG 0.120304 MAX 0.166965 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.176 MB LDB: TIME 11198.9 LOAD: AVG 0.120304 MAX 0.166965 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11198.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11198.9 PRESSURE: 4253000 -116.862 -157.404 -75.072 -157.403 -159.221 -32.4641 -75.0706 -32.4644 -414.054 GPRESSURE: 4253000 -81.165 -127.498 -68.0108 -87.3201 -125.312 -82.6873 -64.2178 -96.9401 -383.624 PRESSAVG: 4253000 27.2621 11.8082 -18.9482 11.8082 25.7287 2.5278 -18.9482 2.52778 -46.511 GPRESSAVG: 4253000 27.4705 12.0139 -18.9242 11.9706 25.8174 2.44929 -18.9349 2.30244 -46.9904 TIMING: 4253000 CPU: 11197.1, 0.00261584/step Wall: 11197.1, 0.00261584/step, 4.1759 hours remaining, 212.867188 MB of memory in use. ENERGY: 4253000 619.4787 1883.8913 1846.7451 109.4452 -212897.0118 17911.2545 0.0000 0.0000 34511.3172 -156014.8798 298.7671 -190526.1970 -155915.1888 298.5637 -230.0457 -196.7004 561918.8129 2.1599 2.0992 PRESSURE: 4254000 -109.754 45.0174 153.102 45.018 -364.523 63.8627 153.102 63.8626 34.3715 GPRESSURE: 4254000 -72.5267 76.3298 134.576 1.29174 -299.691 45.0474 94.4692 49.5479 34.646 PRESSAVG: 4254000 42.8539 -8.41299 35.7158 -8.41294 6.33859 7.31066 35.7158 7.31067 -42.9316 GPRESSAVG: 4254000 42.8214 -8.22581 35.656 -8.9046 6.62307 6.95896 35.7826 7.43496 -42.8946 TIMING: 4254000 CPU: 11199.7, 0.00258783/step Wall: 11199.7, 0.00258783/step, 4.13047 hours remaining, 212.867188 MB of memory in use. ENERGY: 4254000 648.2215 1910.7914 1848.3274 121.2384 -212828.3151 17977.6303 0.0000 0.0000 34597.6455 -155724.4606 299.5145 -190322.1061 -155618.3538 299.0294 -146.6352 -112.5238 562475.1763 2.0870 2.1833 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4255000 WRITING COORDINATES TO RESTART FILE AT STEP 4255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4255000 80.3018 -127.288 125.633 -127.288 268.156 154.552 125.633 154.551 144.774 GPRESSURE: 4255000 96.969 -52.9871 132.931 -125.643 310.086 15.8105 86.622 166.51 188.516 PRESSAVG: 4255000 24.5037 31.3962 30.6904 31.3962 3.86582 33.8019 30.6904 33.8019 -14.446 GPRESSAVG: 4255000 24.5133 31.5461 30.7975 31.4082 3.76823 34.0205 30.754 33.5548 -14.4302 TIMING: 4255000 CPU: 11202.4, 0.00265649/step Wall: 11202.4, 0.00265649/step, 4.23931 hours remaining, 212.992188 MB of memory in use. ENERGY: 4255000 644.5061 1843.8653 1846.3726 96.3464 -212930.3695 18293.2278 0.0000 0.0000 34658.1186 -155547.9327 300.0380 -190206.0513 -155455.2978 298.9404 164.4107 198.5238 561646.2150 4.6412 4.6171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4255000 PRESSURE: 4256000 -142.491 -117.777 -151.426 -117.776 -78.9889 -58.0365 -151.427 -58.036 87.8984 GPRESSURE: 4256000 -80.1203 -92.0109 -84.898 -122.013 -79.1336 -11.9936 -135.035 -123.393 128.947 PRESSAVG: 4256000 -9.16426 -5.396 -10.0031 -5.39603 8.60757 -5.63285 -10.0031 -5.63285 3.41584 GPRESSAVG: 4256000 -9.16711 -5.58379 -10.23 -4.69639 8.61534 -5.33335 -10.3374 -5.25267 3.26897 TIMING: 4256000 CPU: 11205, 0.00259413/step Wall: 11205, 0.00259413/step, 4.13907 hours remaining, 212.992188 MB of memory in use. ENERGY: 4256000 657.9649 1881.2260 1839.8649 104.2430 -213291.1927 18253.9109 0.0000 0.0000 34517.7958 -156036.1872 298.8232 -190553.9830 -155940.4793 298.8713 -44.5273 -10.1023 562920.1660 0.9531 0.9057 LDB: ============= START OF LOAD BALANCING ============== 11209.1 LDB: ============== END OF LOAD BALANCING =============== 11209.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11209.1 LDB: ============= START OF LOAD BALANCING ============== 11209.4 LDB: Largest compute 5797 load 0.023705 is 19.7% of average load 0.120341 LDB: Average compute 0.001370 is 1.1% of average load 0.120341 LDB: TIME 11209.4 LOAD: AVG 0.120341 MAX 0.166543 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.453 MB LDB: TIME 11209.4 LOAD: AVG 0.120341 MAX 0.166543 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.473 MB LDB: TIME 11209.4 LOAD: AVG 0.120341 MAX 0.166543 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.473 MB LDB: ============== END OF LOAD BALANCING =============== 11209.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11209.4 PRESSURE: 4257000 151.105 -165.712 111.006 -165.711 89.1004 78.7194 111.005 78.7193 -164.038 GPRESSURE: 4257000 140.721 -140.741 93.1208 -101.235 125.514 51.3761 105.747 66.1181 -88.6962 PRESSAVG: 4257000 33.2171 -0.456012 -25.8407 -0.456005 -18.0307 5.89375 -25.8406 5.89375 -10.7747 GPRESSAVG: 4257000 33.2127 -0.843118 -26.0406 -0.635018 -18.2889 5.91075 -26.1458 5.26857 -10.711 TIMING: 4257000 CPU: 11207.6, 0.00261075/step Wall: 11207.6, 0.00261075/step, 4.16487 hours remaining, 211.199219 MB of memory in use. ENERGY: 4257000 627.4044 1825.1615 1847.5184 122.6857 -213102.4462 18159.3993 0.0000 0.0000 34410.0247 -156110.2520 297.8902 -190520.2767 -156022.0389 298.5321 25.3890 59.1797 561421.5421 1.4706 1.4043 PRESSURE: 4258000 -95.1668 14.7254 -85.0472 14.7255 -174.633 -14.1881 -85.0482 -14.1876 -23.9113 GPRESSURE: 4258000 -81.5654 -69.3188 -55.2122 12.0177 -123.368 90.5159 -156.262 50.8317 6.19201 PRESSAVG: 4258000 5.89048 -24.3749 -0.825805 -24.3749 31.2469 30.8498 -0.825802 30.8499 -18.1598 GPRESSAVG: 4258000 6.13633 -24.1567 -0.317688 -24.3112 30.9672 30.9384 -0.587424 30.9527 -18.0538 TIMING: 4258000 CPU: 11210.2, 0.00260032/step Wall: 11210.2, 0.00260032/step, 4.14751 hours remaining, 211.402344 MB of memory in use. ENERGY: 4258000 632.6500 1861.4707 1870.7125 113.3898 -212900.9915 17994.4312 0.0000 0.0000 34477.4714 -155950.8660 298.4741 -190428.3374 -155858.5567 298.4819 -97.9036 -66.2473 561245.9460 6.3259 6.3499 PRESSURE: 4259000 186.457 -150.287 -120.651 -150.287 -73.435 117.084 -120.651 117.083 95.2212 GPRESSURE: 4259000 171.06 -177.809 -124.3 -115.998 -11.2973 17.2094 -91.0456 186.461 136.121 PRESSAVG: 4259000 34.6481 -3.74827 -13.0265 -3.74827 -9.12431 13.6674 -13.0265 13.6674 -11.5012 GPRESSAVG: 4259000 34.2112 -3.85307 -13.1344 -3.9217 -8.8522 13.1688 -12.8321 14.1125 -11.4531 TIMING: 4259000 CPU: 11212.8, 0.00260237/step Wall: 11212.8, 0.00260237/step, 4.15005 hours remaining, 211.402344 MB of memory in use. ENERGY: 4259000 645.1900 1884.8864 1826.8207 105.2969 -213327.4918 18359.0987 0.0000 0.0000 34497.0731 -156009.1259 298.6438 -190506.1990 -155915.9081 299.0989 69.4146 98.6279 560905.0512 4.6742 4.6353 PRESSURE: 4260000 -145.629 -48.6872 18.9091 -48.6879 -124.784 17.6946 18.9086 17.6949 -10.3543 GPRESSURE: 4260000 -142.54 -130.028 -3.8312 11.0304 -55.5961 -54.6103 -22.4229 -13.8909 14.7498 PRESSAVG: 4260000 -7.37882 16.9329 -41.5855 16.933 -14.2936 -10.1476 -41.5855 -10.1477 19.4826 GPRESSAVG: 4260000 -7.13071 17.3356 -41.7755 16.7643 -14.6339 -9.92905 -41.9047 -9.96695 19.3399 TIMING: 4260000 CPU: 11215.4, 0.0025938/step Wall: 11215.4, 0.0025938/step, 4.13567 hours remaining, 211.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4260000 670.6113 1812.9800 1848.3254 118.0462 -212951.7214 18143.7699 0.0000 0.0000 34327.6296 -156030.3591 297.1769 -190357.9886 -155930.7498 298.5065 -93.5891 -61.1286 563360.9023 -0.7299 -0.8082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4260000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4260000 WRITING COORDINATES TO RESTART FILE AT STEP 4260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11219.5 LDB: ============== END OF LOAD BALANCING =============== 11219.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11219.5 LDB: ============= START OF LOAD BALANCING ============== 11219.8 LDB: Largest compute 5797 load 0.023406 is 19.5% of average load 0.120280 LDB: Average compute 0.001362 is 1.1% of average load 0.120280 LDB: TIME 11219.8 LOAD: AVG 0.12028 MAX 0.164514 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.391 MB LDB: TIME 11219.8 LOAD: AVG 0.12028 MAX 0.164514 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: TIME 11219.8 LOAD: AVG 0.12028 MAX 0.164514 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11219.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11219.8 PRESSURE: 4261000 21.2414 36.2145 135.124 36.2135 -74.8342 -5.35135 135.124 -5.35207 -94.2741 GPRESSURE: 4261000 35.8158 133.781 113.494 -37.1884 -69.7334 -18.7837 55.5791 88.1435 -22.095 PRESSAVG: 4261000 -1.83702 13.454 -24.6001 13.4539 0.501342 -14.5713 -24.6001 -14.5713 19.5879 GPRESSAVG: 4261000 -1.84756 13.1903 -24.2895 13.5313 0.475941 -14.1863 -24.2829 -15.0266 19.6672 TIMING: 4261000 CPU: 11218, 0.00264289/step Wall: 11218, 0.00264289/step, 4.21321 hours remaining, 212.542969 MB of memory in use. ENERGY: 4261000 626.4950 1840.1421 1845.5789 100.4616 -213243.8862 18432.3192 0.0000 0.0000 34424.3726 -155974.5169 298.0144 -190398.8895 -155882.7633 298.5675 -49.2890 -18.6709 565391.3620 6.0841 6.0985 PRESSURE: 4262000 -83.6267 -137.7 89.9078 -137.7 -115.973 -91.1228 89.9088 -91.1226 -354.247 GPRESSURE: 4262000 -57.4885 -134.354 49.5389 -139.833 -97.6346 -68.8709 59.518 -84.8007 -305.451 PRESSAVG: 4262000 -0.919016 -9.96838 -5.43216 -9.96843 10.6072 3.874 -5.43218 3.87402 -7.8527 GPRESSAVG: 4262000 -1.14385 -10.1096 -5.56096 -10.1965 11.0105 3.91594 -5.36684 4.00562 -7.90548 TIMING: 4262000 CPU: 11220.6, 0.00259926/step Wall: 11220.6, 0.00259926/step, 4.14293 hours remaining, 212.746094 MB of memory in use. ENERGY: 4262000 650.0143 1867.9574 1854.6383 98.2452 -212831.3651 17979.1396 0.0000 0.0000 34570.4730 -155810.8973 299.2792 -190381.3703 -155710.6639 298.9131 -184.6156 -153.5245 561959.4259 0.6118 0.6537 PRESSURE: 4263000 -105.396 -35.0862 134.214 -35.0856 160.257 -90.6263 134.213 -90.6271 -117.447 GPRESSURE: 4263000 -93.847 -59.3258 201.675 2.00168 195.387 -92.5368 171.759 -119.228 -75.8619 PRESSAVG: 4263000 -12.762 -9.57506 4.4402 -9.57507 25.3284 7.63264 4.44018 7.63259 -0.930693 GPRESSAVG: 4263000 -12.2055 -9.68128 3.97722 -9.00293 24.8512 7.31428 4.58668 7.64746 -0.878131 TIMING: 4263000 CPU: 11223.2, 0.00259472/step Wall: 11223.2, 0.00259472/step, 4.13498 hours remaining, 212.746094 MB of memory in use. ENERGY: 4263000 645.7384 1920.2631 1817.2448 103.9656 -212875.0764 18032.1885 0.0000 0.0000 34807.4796 -155548.1965 301.3310 -190355.6761 -155455.3138 299.4577 -20.8622 8.5594 562222.1129 3.8786 3.9225 PRESSURE: 4264000 233.542 94.0374 141.044 94.037 390.962 17.5175 141.044 17.5175 -18.4488 GPRESSURE: 4264000 300.956 97.7498 107.963 152.478 375.695 -50.4963 142.097 -32.1233 26.64 PRESSAVG: 4264000 7.40831 2.79086 2.0257 2.79082 -2.50287 -16.9964 2.02567 -16.9963 5.69135 GPRESSAVG: 4264000 6.90245 2.74965 2.32186 2.28107 -2.11775 -16.745 2.00899 -16.9974 5.72811 TIMING: 4264000 CPU: 11225.8, 0.00259414/step Wall: 11225.8, 0.00259414/step, 4.13333 hours remaining, 212.746094 MB of memory in use. ENERGY: 4264000 669.1295 1864.4146 1829.3569 93.1587 -213191.1251 18549.1263 0.0000 0.0000 34990.6807 -155195.2584 302.9170 -190185.9391 -155104.2929 300.2481 202.0184 234.4301 561837.5662 3.5323 3.5043 LDB: ============= START OF LOAD BALANCING ============== 11229.9 LDB: ============== END OF LOAD BALANCING =============== 11229.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11229.9 LDB: ============= START OF LOAD BALANCING ============== 11230.2 LDB: Largest compute 5797 load 0.023245 is 19.3% of average load 0.120175 LDB: Average compute 0.001363 is 1.1% of average load 0.120175 LDB: TIME 11230.2 LOAD: AVG 0.120175 MAX 0.168131 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 11230.2 LOAD: AVG 0.120175 MAX 0.168131 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: TIME 11230.2 LOAD: AVG 0.120175 MAX 0.168131 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11230.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11230.2 PRESSURE: 4265000 -2.77883 -34.2276 -186.327 -34.2276 -111.035 -154.766 -186.326 -154.766 -69.822 GPRESSURE: 4265000 16.9504 -48.7019 -191.169 -25.7606 -87.6743 -333.734 -78.8461 -92.6361 -2.45971 PRESSAVG: 4265000 41.6629 -5.85119 24.7888 -5.85119 -15.7268 -26.6341 24.7888 -26.6341 -11.6074 GPRESSAVG: 4265000 41.9518 -5.80169 24.2421 -5.5669 -15.8488 -26.1923 24.7578 -26.8192 -11.605 TIMING: 4265000 CPU: 11228.4, 0.00261629/step Wall: 11228.4, 0.00261629/step, 4.16789 hours remaining, 212.039062 MB of memory in use. ENERGY: 4265000 622.0556 1875.9048 1828.4961 99.8704 -212699.8400 18012.8277 0.0000 0.0000 34653.6673 -155607.0180 299.9995 -190260.6853 -155518.3369 300.1671 -61.2118 -24.3946 563910.6699 4.7762 4.8326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4265000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4265000 WRITING COORDINATES TO RESTART FILE AT STEP 4265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4266000 151.25 122.624 -50.0671 122.625 45.7762 -27.1346 -50.0668 -27.1344 -203.725 GPRESSURE: 4266000 155.502 160.255 -34.9237 131.694 78.0619 2.61952 -13.8052 -70.7625 -136.001 PRESSAVG: 4266000 3.17932 -44.9443 -15.2387 -44.9443 13.0359 -10.0076 -15.2387 -10.0076 -8.23246 GPRESSAVG: 4266000 3.06631 -44.8621 -15.1168 -45.4131 13.025 -9.81654 -15.2519 -10.0703 -7.97124 TIMING: 4266000 CPU: 11231, 0.00261794/step Wall: 11231, 0.00261794/step, 4.16979 hours remaining, 212.109375 MB of memory in use. ENERGY: 4266000 647.8955 1850.2856 1855.0029 115.1087 -212902.9595 18305.0699 0.0000 0.0000 34567.8958 -155561.7010 299.2569 -190129.5968 -155460.7074 299.4807 -2.2331 32.5210 562878.6966 2.6609 2.7067 PRESSURE: 4267000 -445.586 53.3665 123.431 53.3666 -1.72374 -77.8061 123.431 -77.8066 34.4207 GPRESSURE: 4267000 -368.541 97.7932 83.9392 39.9668 -33.0787 -157.647 146.488 -19.7134 99.2062 PRESSAVG: 4267000 1.87865 -0.855648 -33.9509 -0.855675 17.7438 4.36506 -33.9509 4.36503 -11.0378 GPRESSAVG: 4267000 2.03208 -1.10259 -33.8903 -1.20341 17.3977 3.6159 -33.8829 4.96396 -11.218 TIMING: 4267000 CPU: 11233.6, 0.00259873/step Wall: 11233.6, 0.00259873/step, 4.13848 hours remaining, 212.109375 MB of memory in use. ENERGY: 4267000 639.2423 1886.4745 1842.1526 104.3342 -213092.7403 18150.5684 0.0000 0.0000 34708.3056 -155761.6627 300.4725 -190469.9683 -155675.7136 299.5500 -137.6297 -100.8044 561378.5861 2.8615 2.7373 PRESSURE: 4268000 -108.733 -17.0499 -138.8 -17.0495 96.8131 151.953 -138.799 151.955 -113.479 GPRESSURE: 4268000 -72.6219 -86.8964 -149.38 -5.94317 127.522 81.3298 -139.061 129.21 -79.5738 PRESSAVG: 4268000 0.467029 -17.0881 -5.23679 -17.088 -14.1873 21.3864 -5.23681 21.3864 29.758 GPRESSAVG: 4268000 0.397705 -17.3498 -5.10954 -16.5643 -14.273 21.6576 -5.34566 21.0612 29.9212 TIMING: 4268000 CPU: 11236.2, 0.0025969/step Wall: 11236.2, 0.0025969/step, 4.13483 hours remaining, 212.109375 MB of memory in use. ENERGY: 4268000 653.3072 1880.4561 1838.2009 99.9007 -213206.7356 18264.0331 0.0000 0.0000 34514.1026 -155956.7350 298.7912 -190470.8376 -155857.1631 298.4786 -41.7996 -8.2245 563327.4333 5.3459 5.3486 LDB: ============= START OF LOAD BALANCING ============== 11240.4 LDB: ============== END OF LOAD BALANCING =============== 11240.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11240.4 LDB: ============= START OF LOAD BALANCING ============== 11240.6 LDB: Largest compute 5797 load 0.023254 is 19.3% of average load 0.120371 LDB: Average compute 0.001357 is 1.1% of average load 0.120371 LDB: TIME 11240.6 LOAD: AVG 0.120371 MAX 0.165218 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 11240.6 LOAD: AVG 0.120371 MAX 0.165218 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 11240.6 LOAD: AVG 0.120371 MAX 0.165218 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11240.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11240.6 PRESSURE: 4269000 -90.9801 42.9073 -93.4398 42.9077 -114.998 -41.2186 -93.4394 -41.2175 148.246 GPRESSURE: 4269000 -32.1418 67.1266 -114.871 93.0623 -76.5715 5.81744 -132.714 -58.1281 158.184 PRESSAVG: 4269000 31.8952 20.9311 -1.51733 20.9311 6.7546 12.4339 -1.51731 12.4339 -45.6641 GPRESSAVG: 4269000 32.0899 21.1722 -1.42758 20.8596 6.64291 12.1413 -1.5941 12.4645 -45.7974 TIMING: 4269000 CPU: 11238.8, 0.00260044/step Wall: 11238.8, 0.00260044/step, 4.13976 hours remaining, 210.757812 MB of memory in use. ENERGY: 4269000 642.7698 1887.8375 1844.2010 113.5059 -213118.4945 18295.4737 0.0000 0.0000 34875.0109 -155459.6956 301.9156 -190334.7065 -155359.6842 299.0713 -19.2440 16.4903 561350.6549 -2.3381 -2.3549 PRESSURE: 4270000 95.7088 107.334 -19.8296 107.333 92.1385 70.3292 -19.8294 70.3287 216.193 GPRESSURE: 4270000 116.631 76.5525 46.2846 113.884 97.9277 -18.9297 -49.6787 75.0932 290.651 PRESSAVG: 4270000 4.43817 7.09771 3.61439 7.09772 24.6604 9.11581 3.61439 9.11585 -3.83577 GPRESSAVG: 4270000 4.14792 6.64517 3.60379 7.68491 24.6515 9.07817 3.33044 9.3096 -3.58288 TIMING: 4270000 CPU: 11241.4, 0.002597/step Wall: 11241.4, 0.002597/step, 4.13355 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4270000 614.4479 1887.5543 1844.5433 115.9425 -213265.1545 18309.3745 0.0000 0.0000 34685.2660 -155808.0260 300.2730 -190493.2920 -155712.0096 299.5011 134.6803 168.4033 561942.2924 8.4209 8.4055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4270000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4270000 WRITING COORDINATES TO RESTART FILE AT STEP 4270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4271000 -233.543 138.518 94.0013 138.519 -119.423 -127.09 94.0002 -127.09 -204.227 GPRESSURE: 4271000 -159.456 104.658 84.5428 179.609 -160.728 -134.323 56.4689 -115.948 -121.295 PRESSAVG: 4271000 -32.199 9.70981 2.35603 9.70981 8.10566 -10.7044 2.35605 -10.7044 9.24051 GPRESSAVG: 4271000 -32.2769 9.87121 2.30566 9.50483 8.0918 -10.4316 2.7205 -11.0498 9.49164 TIMING: 4271000 CPU: 11244.1, 0.00266939/step Wall: 11244.1, 0.00266939/step, 4.24804 hours remaining, 210.882812 MB of memory in use. ENERGY: 4271000 619.5406 1938.2091 1823.8024 98.7242 -212693.1012 17977.2295 0.0000 0.0000 34439.6217 -155795.9737 298.1465 -190235.5955 -155695.3044 299.1344 -185.7311 -147.1597 562316.5233 -4.9509 -4.8978 PRESSURE: 4272000 -73.6788 -70.9149 132.378 -70.9141 -79.3515 -71.3102 132.377 -71.309 -48.0763 GPRESSURE: 4272000 -18.0945 -144.727 110.278 29.5966 -42.1532 -70.6161 187.389 -93.0286 -47.9518 PRESSAVG: 4272000 11.2818 6.85588 5.65403 6.85588 -30.542 24.3791 5.65405 24.3791 24.694 GPRESSAVG: 4272000 11.2128 6.92517 6.11951 6.78396 -30.3699 24.2013 5.30056 24.3753 24.6063 TIMING: 4272000 CPU: 11246.7, 0.00259531/step Wall: 11246.7, 0.00259531/step, 4.12943 hours remaining, 210.882812 MB of memory in use. ENERGY: 4272000 651.4388 1940.3574 1840.2614 101.5230 -213099.3669 18266.3114 0.0000 0.0000 34619.2431 -155680.2319 299.7014 -190299.4750 -155577.7807 299.6405 -67.0355 -36.0665 563371.6371 1.8113 1.8164 LDB: ============= START OF LOAD BALANCING ============== 11250.8 LDB: ============== END OF LOAD BALANCING =============== 11250.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11250.8 LDB: ============= START OF LOAD BALANCING ============== 11251.1 LDB: Largest compute 5797 load 0.022306 is 18.5% of average load 0.120371 LDB: Average compute 0.001357 is 1.1% of average load 0.120371 LDB: TIME 11251.1 LOAD: AVG 0.120371 MAX 0.165985 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.938 MB LDB: TIME 11251.1 LOAD: AVG 0.120371 MAX 0.165985 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.145 MB LDB: TIME 11251.1 LOAD: AVG 0.120371 MAX 0.165985 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.145 MB LDB: ============== END OF LOAD BALANCING =============== 11251.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11251.1 PRESSURE: 4273000 37.5209 37.8896 -25.1889 37.8895 43.8609 118.587 -25.1899 118.588 96.0202 GPRESSURE: 4273000 57.6242 -64.7858 26.6968 98.843 36.4443 101.861 -42.6789 119.22 185.994 PRESSAVG: 4273000 -69.8693 8.47022 16.1169 8.4702 48.5619 -26.3543 16.1168 -26.3543 24.2103 GPRESSAVG: 4273000 -69.8178 8.38099 15.5407 8.23699 48.8954 -26.5772 16.2865 -25.8728 23.8515 TIMING: 4273000 CPU: 11249.3, 0.00260781/step Wall: 11249.3, 0.00260781/step, 4.14859 hours remaining, 211.316406 MB of memory in use. ENERGY: 4273000 620.0972 1937.2768 1868.7740 111.0649 -212932.1080 18157.8809 0.0000 0.0000 34398.2664 -155838.7477 297.7884 -190237.0141 -155749.2695 299.0954 59.1340 93.3543 561860.1911 0.9676 0.9764 PRESSURE: 4274000 -272.08 -93.7162 -23.072 -93.7162 -224.798 21.3957 -23.0728 21.3941 -4.55421 GPRESSURE: 4274000 -233.76 -72.6654 18.3553 -88.4544 -154.371 10.1149 4.15885 50.5077 -7.41286 PRESSAVG: 4274000 5.20891 58.463 10.4459 58.4631 36.5521 1.10441 10.4459 1.10439 -22.1742 GPRESSAVG: 4274000 5.30003 58.5082 10.2545 58.3206 36.1561 1.39537 11.0397 0.361076 -22.2315 TIMING: 4274000 CPU: 11251.9, 0.00260015/step Wall: 11251.9, 0.00260015/step, 4.13569 hours remaining, 211.316406 MB of memory in use. ENERGY: 4274000 667.2556 1844.4261 1846.0859 97.1027 -212719.2332 18057.5282 0.0000 0.0000 34457.4986 -155749.3360 298.3012 -190206.8347 -155657.4239 299.1500 -167.1438 -131.8479 563627.7103 6.5289 6.4082 PRESSURE: 4275000 114.729 144.823 -253.909 144.824 47.8475 75.1478 -253.909 75.1468 -118.11 GPRESSURE: 4275000 93.2032 150.135 -202.473 85.6275 101.581 48.2332 -233.993 41.3234 -50.8774 PRESSAVG: 4275000 21.2138 14.6393 -19.7852 14.6393 5.38852 19.2369 -19.7853 19.237 -41.503 GPRESSAVG: 4275000 21.1861 14.421 -19.8635 14.8776 5.1704 19.12 -20.3475 19.3242 -41.0581 TIMING: 4275000 CPU: 11254.5, 0.00259414/step Wall: 11254.5, 0.00259414/step, 4.1254 hours remaining, 211.316406 MB of memory in use. ENERGY: 4275000 641.5666 1852.7930 1854.9352 103.7129 -212934.2357 18129.5499 0.0000 0.0000 34584.9371 -155766.7410 299.4045 -190351.6781 -155669.7745 298.8023 14.8222 47.9689 561885.4555 -4.9669 -4.9006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4275000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4275000 WRITING COORDINATES TO RESTART FILE AT STEP 4275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4276000 -86.2634 101.817 19.1708 101.817 -48.8968 -17.1356 19.1709 -17.1365 99.1061 GPRESSURE: 4276000 -60.7581 67.3061 -36.5193 63.1309 -15.7611 -25.0386 16.2471 -24.0312 130.521 PRESSAVG: 4276000 25.8422 29.8333 -17.6335 29.8333 -32.2757 20.251 -17.6335 20.2509 -5.05563 GPRESSAVG: 4276000 25.9703 29.8221 -17.9036 29.8979 -32.0406 20.5246 -17.2723 19.9818 -5.27827 TIMING: 4276000 CPU: 11258.1, 0.00362421/step Wall: 11258.1, 0.00362421/step, 5.76249 hours remaining, 211.316406 MB of memory in use. ENERGY: 4276000 637.7506 1861.8964 1855.7876 117.5269 -213087.2791 18190.3328 0.0000 0.0000 34719.2884 -155704.6965 300.5675 -190423.9849 -155610.5495 298.6341 -12.0180 18.0005 562632.9357 -3.8297 -3.7828 LDB: ============= START OF LOAD BALANCING ============== 11262.3 LDB: ============== END OF LOAD BALANCING =============== 11262.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11262.3 LDB: ============= START OF LOAD BALANCING ============== 11262.5 LDB: Largest compute 5797 load 0.023696 is 19.7% of average load 0.120351 LDB: Average compute 0.001362 is 1.1% of average load 0.120351 LDB: TIME 11262.5 LOAD: AVG 0.120351 MAX 0.165708 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 11262.5 LOAD: AVG 0.120351 MAX 0.165708 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: TIME 11262.5 LOAD: AVG 0.120351 MAX 0.165708 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11262.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11262.5 PRESSURE: 4277000 -271.655 94.1707 144.489 94.1707 -215.197 45.6542 144.489 45.6536 -242.677 GPRESSURE: 4277000 -239.982 70.3262 186.071 78.084 -244.244 95.0261 179.181 55.6036 -147.018 PRESSAVG: 4277000 -13.5319 41.3011 29.3542 41.3011 -13.0522 5.53889 29.3542 5.53896 27.1056 GPRESSAVG: 4277000 -13.4581 41.3436 30.1023 40.7742 -13.1989 5.06756 28.7193 5.76283 27.1603 TIMING: 4277000 CPU: 11260.7, 0.00260432/step Wall: 11260.7, 0.00260432/step, 4.14014 hours remaining, 211.460938 MB of memory in use. ENERGY: 4277000 650.9886 1877.3650 1843.2787 106.4315 -212536.7164 17732.2357 0.0000 0.0000 34521.0606 -155805.3564 298.8515 -190326.4170 -155709.2781 299.7512 -243.1762 -210.4148 561858.4799 0.1738 0.1678 PRESSURE: 4278000 -116.173 74.0173 -10.7748 74.0178 -89.8854 -44.3953 -10.7745 -44.396 68.2397 GPRESSURE: 4278000 -114.716 64.5738 15.1908 77.4737 -7.56639 -147.027 -41.0512 -6.37637 74.965 PRESSAVG: 4278000 11.0029 7.10535 4.2125 7.10533 18.8326 -41.1116 4.21249 -41.1116 -40.1401 GPRESSAVG: 4278000 10.9104 6.85721 3.77183 7.35417 18.63 -41.4172 4.79517 -41.2473 -39.8755 TIMING: 4278000 CPU: 11263.3, 0.00259889/step Wall: 11263.3, 0.00259889/step, 4.13079 hours remaining, 211.660156 MB of memory in use. ENERGY: 4278000 642.6762 1877.7406 1829.0496 104.5200 -212524.3439 18000.8970 0.0000 0.0000 34632.7977 -155436.6627 299.8188 -190069.4604 -155351.8604 299.8203 -45.9397 -15.7723 561136.2396 -3.4348 -3.4450 PRESSURE: 4279000 -3.92416 -20.2415 -6.47344 -20.2413 112.531 23.3863 -6.47479 23.3847 -73.9985 GPRESSURE: 4279000 9.99862 33.2781 -16.7267 -24.9971 189.43 -48.8423 34.5737 53.2205 -59.1236 PRESSAVG: 4279000 -19.455 22.5439 -27.0936 22.544 48.3842 11.2536 -27.0935 11.2536 -11.6611 GPRESSAVG: 4279000 -19.1855 22.6404 -27.2132 22.3092 48.4409 11.7822 -26.8303 11.4648 -11.8558 TIMING: 4279000 CPU: 11265.9, 0.00259784/step Wall: 11265.9, 0.00259784/step, 4.1284 hours remaining, 211.660156 MB of memory in use. ENERGY: 4279000 661.0712 1906.9771 1840.4580 112.6955 -212865.3934 18007.7116 0.0000 0.0000 34792.7422 -155543.7377 301.2034 -190336.4800 -155450.6332 300.8331 11.5361 46.7683 561461.6257 5.7560 5.7999 PRESSURE: 4280000 -389.673 60.1793 -29.7092 60.18 61.8202 -88.4409 -29.7082 -88.4398 -196.01 GPRESSURE: 4280000 -391.691 79.2337 35.129 155.035 137.853 -44.8718 -93.6601 -18.2187 -177.112 PRESSAVG: 4280000 -17.4629 12.8615 16.8281 12.8614 -2.5825 7.72608 16.8281 7.72613 10.8946 GPRESSAVG: 4280000 -17.4721 12.9303 16.9242 12.8486 -2.93253 7.74818 16.1363 7.57515 11.0835 TIMING: 4280000 CPU: 11268.5, 0.00260396/step Wall: 11268.5, 0.00260396/step, 4.13741 hours remaining, 211.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4280000 641.0943 1817.2464 1856.8376 108.4498 -212617.1456 17975.5788 0.0000 0.0000 34523.9460 -155693.9927 298.8765 -190217.9387 -155593.2721 300.0831 -174.6210 -143.6499 563984.1956 -3.0503 -3.1070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4280000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4280000 WRITING COORDINATES TO RESTART FILE AT STEP 4280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11272.7 LDB: ============== END OF LOAD BALANCING =============== 11272.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11272.7 LDB: ============= START OF LOAD BALANCING ============== 11272.9 LDB: Largest compute 5797 load 0.024745 is 20.6% of average load 0.120274 LDB: Average compute 0.001362 is 1.1% of average load 0.120274 LDB: TIME 11272.9 LOAD: AVG 0.120274 MAX 0.165764 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 11272.9 LOAD: AVG 0.120274 MAX 0.165764 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.355 MB LDB: TIME 11272.9 LOAD: AVG 0.120274 MAX 0.165764 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.355 MB LDB: ============== END OF LOAD BALANCING =============== 11272.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11273 PRESSURE: 4281000 -37.5895 40.7818 -35.5197 40.7823 12.0333 -184.973 -35.5189 -184.974 -54.816 GPRESSURE: 4281000 -27.4515 -39.3646 -0.891476 56.5347 30.451 -265.518 -41.9589 -153.039 17.7259 PRESSAVG: 4281000 -30.0319 -3.31268 16.9745 -3.31264 21.2686 0.0855066 16.9745 0.0854982 10.3173 GPRESSAVG: 4281000 -30.0899 -3.13504 16.9167 -3.37812 21.4603 0.349888 17.265 -0.466519 10.2459 TIMING: 4281000 CPU: 11271.1, 0.00262903/step Wall: 11271.1, 0.00262903/step, 4.1765 hours remaining, 214.351562 MB of memory in use. ENERGY: 4281000 655.4607 1918.0561 1839.8411 105.7791 -213057.6723 18301.2469 0.0000 0.0000 34612.4772 -155624.8112 299.6429 -190237.2884 -155533.2289 299.4470 -26.7908 6.9085 562080.6969 0.5180 0.5388 PRESSURE: 4282000 -173.258 -91.2654 27.2427 -91.2659 50.2138 90.218 27.2445 90.2174 107.536 GPRESSURE: 4282000 -138.637 -120.521 -17.8917 -111.871 84.7773 94.4686 58.4758 136.641 142.542 PRESSAVG: 4282000 -13.0971 -14.5923 7.5581 -14.5923 25.2753 1.65023 7.55811 1.65027 11.9741 GPRESSAVG: 4282000 -13.2527 -14.7447 7.4318 -14.7765 25.4262 1.45794 7.51965 1.2151 11.991 TIMING: 4282000 CPU: 11273.7, 0.00258485/step Wall: 11273.7, 0.00258485/step, 4.1056 hours remaining, 214.550781 MB of memory in use. ENERGY: 4282000 683.1396 1852.5793 1835.7704 107.4707 -212827.8864 18289.2937 0.0000 0.0000 34497.8091 -155561.8235 298.6502 -190059.6326 -155470.7471 299.2704 -5.1696 29.5608 564263.2094 8.0508 8.0548 PRESSURE: 4283000 -257.754 -15.2564 76.8409 -15.2556 -162.071 -47.5469 76.8421 -47.5464 110.078 GPRESSURE: 4283000 -172.441 42.8327 195.199 -51.8119 -149.269 -189.578 50.4902 6.88814 91.4393 PRESSAVG: 4283000 21.9826 22.6816 18.6853 22.6816 -31.9305 14.536 18.6853 14.5359 40.6287 GPRESSAVG: 4283000 21.8459 22.8788 18.6618 22.7665 -31.8718 14.2304 18.731 15.2576 40.5239 TIMING: 4283000 CPU: 11276.3, 0.00258498/step Wall: 11276.3, 0.00258498/step, 4.10509 hours remaining, 214.550781 MB of memory in use. ENERGY: 4283000 635.3987 1841.8362 1865.7157 112.1168 -212409.8362 17879.1917 0.0000 0.0000 34629.4249 -155446.1521 299.7896 -190075.5770 -155346.2086 300.0971 -103.2485 -76.7571 561879.3164 10.2269 10.1660 PRESSURE: 4284000 0.765954 87.6374 -233.342 87.6383 204.26 3.88153 -233.341 3.88045 -12.3853 GPRESSURE: 4284000 31.3795 -12.0672 -311.722 129.933 227.325 -25.6474 -221.633 -34.6358 33.9869 PRESSAVG: 4284000 -21.7894 6.51659 -21.6772 6.51662 15.1309 6.04257 -21.6772 6.04255 29.6944 GPRESSAVG: 4284000 -21.8671 5.99376 -21.6558 6.85418 14.9744 6.41852 -21.4401 6.12405 29.7788 TIMING: 4284000 CPU: 11278.9, 0.00258763/step Wall: 11278.9, 0.00258763/step, 4.10859 hours remaining, 214.550781 MB of memory in use. ENERGY: 4284000 638.2501 1908.2942 1873.8701 120.4944 -213181.2876 18325.4959 0.0000 0.0000 34857.3597 -155457.5231 301.7628 -190314.8828 -155361.0212 299.6462 64.2134 97.5637 561903.2311 7.6786 7.6287 LDB: ============= START OF LOAD BALANCING ============== 11283 LDB: ============== END OF LOAD BALANCING =============== 11283 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11283 LDB: ============= START OF LOAD BALANCING ============== 11283.3 LDB: Largest compute 5797 load 0.023595 is 19.6% of average load 0.120360 LDB: Average compute 0.001363 is 1.1% of average load 0.120360 LDB: TIME 11283.3 LOAD: AVG 0.12036 MAX 0.166316 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.488 MB LDB: TIME 11283.3 LOAD: AVG 0.12036 MAX 0.166316 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.562 MB LDB: TIME 11283.3 LOAD: AVG 0.12036 MAX 0.166316 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.562 MB LDB: ============== END OF LOAD BALANCING =============== 11283.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11283.3 PRESSURE: 4285000 -141.614 -243.894 53.8919 -243.895 33.0234 114.615 53.892 114.616 9.15032 GPRESSURE: 4285000 -69.9857 -183.488 160.913 -232.346 49.7449 113.881 9.11281 149.014 18.9732 PRESSAVG: 4285000 25.6608 6.71874 -14.8367 6.71872 11.2175 6.66719 -14.8367 6.66717 -23.772 GPRESSAVG: 4285000 25.6459 7.03981 -15.0921 6.61444 11.0175 6.09266 -14.9199 6.54814 -23.7604 TIMING: 4285000 CPU: 11281.5, 0.00261231/step Wall: 11281.5, 0.00261231/step, 4.14705 hours remaining, 209.535156 MB of memory in use. ENERGY: 4285000 620.7691 1869.6936 1849.0408 104.6375 -212805.3556 18168.1571 0.0000 0.0000 34480.4752 -155712.5822 298.5001 -190193.0574 -155608.6779 299.6639 -33.1469 -0.4225 561703.8004 4.3688 4.3010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4285000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4285000 WRITING COORDINATES TO RESTART FILE AT STEP 4285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4286000 -18.217 -97.5529 12.2458 -97.5528 100.399 29.0645 12.2445 29.0646 46.7041 GPRESSURE: 4286000 55.6809 -113.733 30.6296 -61.2645 155.259 44.7704 -21.3843 108.377 18.0057 PRESSAVG: 4286000 33.6487 -0.583617 10.7825 -0.583658 13.3676 -3.42438 10.7825 -3.42435 -35.5817 GPRESSAVG: 4286000 33.6023 -0.73525 10.6107 -0.104433 13.5276 -3.40336 10.8174 -3.26997 -35.9078 TIMING: 4286000 CPU: 11284.2, 0.00268933/step Wall: 11284.2, 0.00268933/step, 4.26857 hours remaining, 209.535156 MB of memory in use. ENERGY: 4286000 623.7472 1880.5355 1859.6229 108.7622 -213268.3492 18303.3073 0.0000 0.0000 34597.9990 -155894.3751 299.5175 -190492.3740 -155810.9016 299.2095 42.9620 76.3151 561645.4073 3.8115 3.7407 PRESSURE: 4287000 38.5935 -13.1056 88.5848 -13.1053 -83.0876 57.4529 88.584 57.4539 -287.386 GPRESSURE: 4287000 66.2446 -17.0393 101.002 -54.2835 -26.6289 -13.4155 66.1139 102.675 -266.204 PRESSAVG: 4287000 -22.8334 11.5586 -5.91429 11.5586 12.8891 -0.538201 -5.91429 -0.538222 9.43993 GPRESSAVG: 4287000 -22.9727 11.7325 -5.65564 11.2051 12.8058 -0.405861 -6.10764 -0.421203 9.3985 TIMING: 4287000 CPU: 11286.8, 0.00258299/step Wall: 11286.8, 0.00258299/step, 4.09906 hours remaining, 209.535156 MB of memory in use. ENERGY: 4287000 642.3911 1867.1864 1878.9785 94.9943 -213043.9512 18138.3685 0.0000 0.0000 34607.9419 -155814.0905 299.6036 -190422.0324 -155722.3891 298.6855 -110.6265 -75.5294 562957.5060 -0.1681 -0.2561 PRESSURE: 4288000 -175.795 52.9187 -31.8898 52.9187 0.650074 67.3592 -31.8892 67.3616 -348.762 GPRESSURE: 4288000 -162.478 92.1493 67.3549 29.0372 37.1999 54.2966 -95.1924 70.139 -289.309 PRESSAVG: 4288000 -5.90544 -25.8553 -16.8927 -25.8552 11.3212 8.49703 -16.8927 8.49704 -7.70616 GPRESSAVG: 4288000 -6.09461 -26.1682 -16.6792 -26.0662 11.1822 8.46342 -16.8243 8.27737 -7.67135 TIMING: 4288000 CPU: 11289.4, 0.00258202/step Wall: 11289.4, 0.00258202/step, 4.0968 hours remaining, 209.535156 MB of memory in use. ENERGY: 4288000 674.0483 1899.7574 1857.8658 104.0690 -212948.9395 18082.3561 0.0000 0.0000 34620.4369 -155710.4059 299.7118 -190330.8428 -155618.2651 299.2614 -174.6356 -138.1957 563003.7920 -0.7635 -0.8613 LDB: ============= START OF LOAD BALANCING ============== 11293.5 LDB: ============== END OF LOAD BALANCING =============== 11293.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11293.5 LDB: ============= START OF LOAD BALANCING ============== 11293.8 LDB: Largest compute 5797 load 0.023147 is 19.2% of average load 0.120364 LDB: Average compute 0.001358 is 1.1% of average load 0.120364 LDB: TIME 11293.8 LOAD: AVG 0.120364 MAX 0.165225 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.613 MB LDB: TIME 11293.8 LOAD: AVG 0.120364 MAX 0.165225 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.816 MB LDB: TIME 11293.8 LOAD: AVG 0.120364 MAX 0.165225 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11293.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11293.8 PRESSURE: 4289000 -58.3147 226.363 60.5052 226.363 -195.452 75.2922 60.5044 75.291 -223.979 GPRESSURE: 4289000 -39.543 254.953 117.178 174.761 -131.354 82.4642 50.7675 45.2943 -215.044 PRESSAVG: 4289000 -27.2718 -10.3939 19.2925 -10.3939 -17.4034 25.427 19.2925 25.427 45.5828 GPRESSAVG: 4289000 -27.012 -9.90846 19.3497 -10.2565 -17.4011 24.9157 19.0571 25.2535 45.6485 TIMING: 4289000 CPU: 11292, 0.00260006/step Wall: 11292, 0.00260006/step, 4.12471 hours remaining, 211.269531 MB of memory in use. ENERGY: 4289000 635.6312 1900.3955 1825.1236 117.5923 -212725.1877 17787.4405 0.0000 0.0000 34617.3745 -155841.6301 299.6853 -190459.0046 -155742.9107 299.2774 -159.2485 -128.6469 561250.3769 0.3026 0.4118 PRESSURE: 4290000 219.066 -71.0622 -88.1166 -71.0633 185.64 76.5915 -88.1166 76.5925 -73.294 GPRESSURE: 4290000 270.176 -84.914 -84.5776 -43.0853 241.622 154.29 -160.159 75.8952 -75.4531 PRESSAVG: 4290000 12.3826 -14.8967 -28.1259 -14.8967 2.91103 0.380335 -28.1259 0.380319 0.359153 GPRESSAVG: 4290000 12.3103 -14.7464 -28.4862 -14.9761 3.16969 0.282063 -27.812 0.431639 0.105084 TIMING: 4290000 CPU: 11294.6, 0.00258944/step Wall: 11294.6, 0.00258944/step, 4.10714 hours remaining, 211.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4290000 614.2504 1877.1588 1865.2366 111.4892 -213160.3680 18422.9001 0.0000 0.0000 34360.6012 -155908.7318 297.4624 -190269.3330 -155806.0652 298.5640 110.4705 145.4482 561904.6168 5.2176 5.1950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4290000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4290000 WRITING COORDINATES TO RESTART FILE AT STEP 4290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4291000 -84.9784 122.965 156.223 122.966 -154.714 -106.018 156.223 -106.015 -307.753 GPRESSURE: 4291000 -73.0753 92.0917 234.22 104.747 -139.863 -34.9754 156.944 -131.483 -242.226 PRESSAVG: 4291000 -17.6382 6.58436 -6.28945 6.58436 10.5905 2.01127 -6.28945 2.01126 -4.36075 GPRESSAVG: 4291000 -17.8971 5.95 -6.38605 6.63891 10.4218 2.41354 -6.27782 1.78654 -4.25821 TIMING: 4291000 CPU: 11298.7, 0.00411965/step Wall: 11298.7, 0.00411965/step, 6.53307 hours remaining, 211.472656 MB of memory in use. ENERGY: 4291000 634.4803 1935.8584 1823.5232 110.8900 -212518.4715 17879.7136 0.0000 0.0000 34397.9460 -155736.0600 297.7857 -190134.0060 -155639.4868 298.5225 -182.4820 -151.7216 562341.1757 -3.8028 -3.9111 PRESSURE: 4292000 65.6794 92.8529 68.1834 92.8546 -78.0714 28.4198 68.1841 28.4207 127.018 GPRESSURE: 4292000 38.8707 55.8816 74.2262 153.288 -60.8348 86.4437 101.263 -23.8091 250.095 PRESSAVG: 4292000 -22.7064 0.455287 33.6315 0.455308 12.2204 25.0829 33.6315 25.0829 16.6258 GPRESSAVG: 4292000 -22.7841 1.08884 33.6218 0.2433 11.992 25.299 33.2736 25.1694 16.9844 TIMING: 4292000 CPU: 11301.3, 0.00258845/step Wall: 11301.3, 0.00258845/step, 4.10413 hours remaining, 211.472656 MB of memory in use. ENERGY: 4292000 613.0076 1907.5294 1867.7985 100.9136 -212967.5374 18278.4971 0.0000 0.0000 34681.7865 -155518.0047 300.2429 -190199.7912 -155424.0421 299.3390 38.2087 76.0438 562057.9465 2.0466 2.0641 LDB: ============= START OF LOAD BALANCING ============== 11305.4 LDB: ============== END OF LOAD BALANCING =============== 11305.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11305.4 LDB: ============= START OF LOAD BALANCING ============== 11305.7 LDB: Largest compute 5797 load 0.023397 is 19.4% of average load 0.120332 LDB: Average compute 0.001360 is 1.1% of average load 0.120332 LDB: TIME 11305.7 LOAD: AVG 0.120332 MAX 0.163443 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 11305.7 LOAD: AVG 0.120332 MAX 0.163443 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 11305.7 LOAD: AVG 0.120332 MAX 0.163443 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: ============== END OF LOAD BALANCING =============== 11305.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11305.7 PRESSURE: 4293000 -262.907 -126.154 -15.7404 -126.154 -27.0085 238.823 -15.7397 238.823 53.6261 GPRESSURE: 4293000 -202.126 -119.882 -15.1294 -138.247 8.50288 253.09 13.3229 245.079 43.4126 PRESSAVG: 4293000 34.6759 0.816122 -2.73895 0.816125 -38.2084 -16.3128 -2.73896 -16.3128 4.25374 GPRESSAVG: 4293000 34.6583 0.0108764 -2.92518 0.790477 -38.2559 -16.4153 -2.65734 -16.1782 4.13675 TIMING: 4293000 CPU: 11303.9, 0.00260732/step Wall: 11303.9, 0.00260732/step, 4.13332 hours remaining, 210.820312 MB of memory in use. ENERGY: 4293000 627.9096 1905.5023 1833.3931 112.7074 -212497.3507 18130.7595 0.0000 0.0000 34757.9854 -155129.0934 300.9026 -189887.0789 -155028.5948 300.8759 -78.7632 -50.0701 563935.0728 0.2404 0.1797 PRESSURE: 4294000 -121.795 -3.49874 11.1399 -3.49894 -75.6553 23.014 11.1384 23.0126 -236.976 GPRESSURE: 4294000 -49.2742 -30.6932 68.4153 -85.7503 -55.4345 30.8124 78.963 14.0346 -231.183 PRESSAVG: 4294000 30.8285 0.737445 14.0418 0.737469 -26.4972 -15.5999 14.0417 -15.5999 -15.4574 GPRESSAVG: 4294000 30.9254 1.01901 14.03 0.516469 -26.1182 -16.032 14.3596 -15.7439 -15.76 TIMING: 4294000 CPU: 11306.5, 0.00259307/step Wall: 11306.5, 0.00259307/step, 4.11001 hours remaining, 211.023438 MB of memory in use. ENERGY: 4294000 613.4333 1874.9141 1844.6323 109.4989 -212672.5338 18079.3865 0.0000 0.0000 34841.0739 -155309.5949 301.6219 -190150.6687 -155210.4037 300.6076 -144.8087 -111.9638 564507.4477 -3.7087 -3.6509 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4295000 WRITING COORDINATES TO RESTART FILE AT STEP 4295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4295000 -415.806 94.9142 -20.5989 94.9143 -187.517 37.7188 -20.5993 37.7185 -219.668 GPRESSURE: 4295000 -392.266 25.4087 -77.4243 50.0313 -99.0896 -12.6549 69.5655 16.4782 -240.389 PRESSAVG: 4295000 -4.86712 -31.7987 -16.8602 -31.7987 23.7234 -31.595 -16.8603 -31.5951 -20.0436 GPRESSAVG: 4295000 -5.01718 -32.0173 -16.5139 -31.3826 23.3275 -31.5317 -17.1357 -31.4761 -19.623 TIMING: 4295000 CPU: 11309.1, 0.00261265/step Wall: 11309.1, 0.00261265/step, 4.14033 hours remaining, 211.023438 MB of memory in use. ENERGY: 4295000 658.8455 1880.3012 1840.9762 110.5893 -212744.7638 17758.7531 0.0000 0.0000 34532.6746 -155962.6238 298.9520 -190495.2984 -155863.2324 299.8230 -274.3306 -243.9150 560523.2367 -0.3958 -0.4376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4295000 PRESSURE: 4296000 -39.9073 18.1911 24.8646 18.1913 114.916 -86.1615 24.8653 -86.1596 -13.389 GPRESSURE: 4296000 -4.50437 -19.5938 -64.3654 32.1466 148.204 -85.1821 57.7198 -106.335 18.4476 PRESSAVG: 4296000 -7.65115 -12.9019 5.79921 -12.9018 33.411 -7.73185 5.79921 -7.73185 -7.46067 GPRESSAVG: 4296000 -7.62317 -12.6183 5.27058 -12.8206 33.5324 -7.51925 5.66363 -7.53817 -7.65734 TIMING: 4296000 CPU: 11311.7, 0.00258805/step Wall: 11311.7, 0.00258805/step, 4.10062 hours remaining, 211.023438 MB of memory in use. ENERGY: 4296000 659.4822 1878.0276 1846.1067 99.0422 -213186.8003 18232.2063 0.0000 0.0000 34612.7002 -155859.2350 299.6448 -190471.9352 -155763.2522 299.0216 20.5400 54.0490 560673.4814 6.0997 6.0839 LDB: ============= START OF LOAD BALANCING ============== 11315.8 LDB: ============== END OF LOAD BALANCING =============== 11315.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11315.8 LDB: ============= START OF LOAD BALANCING ============== 11316.1 LDB: Largest compute 5797 load 0.024235 is 20.1% of average load 0.120390 LDB: Average compute 0.001361 is 1.1% of average load 0.120390 LDB: TIME 11316.1 LOAD: AVG 0.12039 MAX 0.164802 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 11316.1 LOAD: AVG 0.12039 MAX 0.164802 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: TIME 11316.1 LOAD: AVG 0.12039 MAX 0.164802 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: ============== END OF LOAD BALANCING =============== 11316.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11316.1 PRESSURE: 4297000 -82.9433 26.5257 -64.2211 26.527 -113.85 -165.644 -64.2201 -165.644 -126.754 GPRESSURE: 4297000 -23.247 -89.9572 -13.971 50.8018 -74.5371 -214.44 -22.8282 -56.6179 -132.643 PRESSAVG: 4297000 -11.9505 9.70304 36.223 9.70301 6.97916 19.3623 36.223 19.3623 -1.12174 GPRESSAVG: 4297000 -12.0513 9.81848 36.4114 9.29871 7.06985 18.8435 36.2168 19.3688 -0.987108 TIMING: 4297000 CPU: 11314.3, 0.00260477/step Wall: 11314.3, 0.00260477/step, 4.12639 hours remaining, 210.757812 MB of memory in use. ENERGY: 4297000 658.1821 1886.0105 1853.1689 110.1997 -213185.0409 18109.7486 0.0000 0.0000 34457.9378 -156109.7934 298.3050 -190567.7312 -156010.1357 298.7668 -107.8491 -76.8091 561153.7384 -2.0310 -1.9895 PRESSURE: 4298000 -107.584 4.85828 5.76113 4.85855 -0.309512 12.2053 5.76157 12.2056 -22.3327 GPRESSURE: 4298000 -78.0472 -35.3739 45.5831 -6.42556 41.5379 32.7065 6.19819 -90.1891 -0.933423 PRESSAVG: 4298000 -13.0876 -11.7193 -17.5083 -11.7193 14.5401 -9.51448 -17.5083 -9.51443 -21.3492 GPRESSAVG: 4298000 -12.7855 -12.0111 -17.1608 -11.3822 14.6884 -9.26551 -17.3844 -9.75193 -21.6302 TIMING: 4298000 CPU: 11316.9, 0.00259725/step Wall: 11316.9, 0.00259725/step, 4.11375 hours remaining, 210.757812 MB of memory in use. ENERGY: 4298000 673.7675 1909.6646 1877.9764 109.0095 -212908.8309 18161.5690 0.0000 0.0000 34503.6464 -155673.1975 298.7007 -190176.8439 -155572.6804 299.0213 -43.4086 -12.4809 561740.5954 -6.6323 -6.5758 PRESSURE: 4299000 82.67 10.8656 83.6641 10.8655 54.2658 186.192 83.6645 186.194 13.6809 GPRESSURE: 4299000 171.339 -7.64793 94.8279 -25.241 103.29 130.044 85.1624 213.408 -11.3784 PRESSAVG: 4299000 4.30888 -8.07724 -14.6151 -8.07722 7.26145 3.66797 -14.6151 3.66791 -21.007 GPRESSAVG: 4299000 4.37781 -7.81331 -14.9929 -8.48324 6.92596 3.37196 -14.7828 3.77973 -20.7062 TIMING: 4299000 CPU: 11319.5, 0.00259549/step Wall: 11319.5, 0.00259549/step, 4.11025 hours remaining, 210.757812 MB of memory in use. ENERGY: 4299000 647.6614 1877.2367 1855.1836 109.8089 -212880.6914 18175.9976 0.0000 0.0000 34574.1429 -155640.6603 299.3110 -190214.8032 -155542.0800 299.1644 50.2056 87.7501 561509.1698 -3.1456 -3.1342 PRESSURE: 4300000 -13.8691 -80.9591 116.038 -80.9591 18.4208 69.6824 116.038 69.6824 123.458 GPRESSURE: 4300000 26.8857 -87.338 125.17 -43.2239 97.7194 64.9746 90.4207 24.632 113.374 PRESSAVG: 4300000 -0.674619 -1.7746 16.5852 -1.77456 31.2459 42.873 16.5852 42.8731 -21.349 GPRESSAVG: 4300000 -0.997383 -2.0652 16.1904 -1.98926 31.4295 42.8904 16.9528 42.8778 -21.322 TIMING: 4300000 CPU: 11322.1, 0.00259912/step Wall: 11322.1, 0.00259912/step, 4.11528 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4300000 636.2237 1872.9749 1838.9872 98.8229 -212754.8190 18249.2328 0.0000 0.0000 34398.3868 -155660.1907 297.7895 -190058.5775 -155558.2284 299.3469 42.6700 79.3264 562684.8476 3.0741 3.0367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4300000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4300000 WRITING COORDINATES TO RESTART FILE AT STEP 4300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11326.3 LDB: ============== END OF LOAD BALANCING =============== 11326.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11326.3 LDB: ============= START OF LOAD BALANCING ============== 11326.5 LDB: Largest compute 5797 load 0.023300 is 19.4% of average load 0.120329 LDB: Average compute 0.001365 is 1.1% of average load 0.120329 LDB: TIME 11326.5 LOAD: AVG 0.120329 MAX 0.164656 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 11326.5 LOAD: AVG 0.120329 MAX 0.164656 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 11326.5 LOAD: AVG 0.120329 MAX 0.164656 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11326.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11326.5 PRESSURE: 4301000 -115.067 92.9827 -253.364 92.9829 -321.987 74.8562 -253.364 74.8555 -111.427 GPRESSURE: 4301000 -93.06 4.1632 -232.184 100.724 -206.184 170.748 -238.311 104.77 -140.59 PRESSAVG: 4301000 6.93257 -23.7881 5.02123 -23.7882 17.6509 -22.845 5.02124 -22.845 -2.98916 GPRESSAVG: 4301000 6.90511 -23.8615 5.01868 -24.0519 17.6669 -22.8889 4.94098 -22.9759 -3.23515 TIMING: 4301000 CPU: 11324.7, 0.00265902/step Wall: 11324.7, 0.00265902/step, 4.20938 hours remaining, 210.687500 MB of memory in use. ENERGY: 4301000 607.4658 1882.4298 1838.6107 105.5382 -212785.7811 17956.9329 0.0000 0.0000 34611.2863 -155783.5174 299.6326 -190394.8037 -155688.6822 299.1538 -182.8269 -146.6114 562502.3438 7.1981 7.1123 PRESSURE: 4302000 -118.063 -67.7035 -245.679 -67.702 -217.864 90.4145 -245.679 90.4143 349.164 GPRESSURE: 4302000 -62.5172 -65.3695 -198.453 -78.1335 -170.268 37.597 -143.077 119.292 340.218 PRESSAVG: 4302000 -0.644407 15.82 -43.5987 15.82 -20.335 0.544707 -43.5987 0.544722 26.2658 GPRESSAVG: 4302000 -0.863905 15.5932 -43.5105 16.1544 -20.3507 0.790779 -43.5531 0.649292 26.3418 TIMING: 4302000 CPU: 11327.3, 0.00259762/step Wall: 11327.3, 0.00259762/step, 4.11146 hours remaining, 210.687500 MB of memory in use. ENERGY: 4302000 645.7350 1826.5087 1840.0511 107.0556 -212791.2605 18118.8869 0.0000 0.0000 34452.6275 -155800.3956 298.2590 -190253.0231 -155706.1740 299.3660 4.4122 35.8111 562136.0143 1.7621 1.7091 PRESSURE: 4303000 118.522 43.6279 69.906 43.6281 88.2846 28.7549 69.9052 28.7558 41.4858 GPRESSURE: 4303000 149.45 77.4568 -28.5884 17.7325 117.924 14.063 8.70818 3.85427 71.3706 PRESSAVG: 4303000 2.13173 -4.00977 -10.2688 -4.00979 11.8292 -0.12115 -10.2688 -0.121188 5.56985 GPRESSAVG: 4303000 2.2672 -3.71932 -10.6117 -3.84207 11.9034 0.0277249 -10.483 0.0402466 5.16238 TIMING: 4303000 CPU: 11329.9, 0.00259331/step Wall: 11329.9, 0.00259331/step, 4.10392 hours remaining, 210.687500 MB of memory in use. ENERGY: 4303000 617.3949 1913.0381 1852.1400 103.5381 -213120.0291 18311.7793 0.0000 0.0000 34621.6094 -155700.5293 299.7219 -190322.1387 -155609.6590 299.1722 82.7642 112.9146 562427.8367 6.5102 6.4443 PRESSURE: 4304000 -136.387 -34.5494 -49.5371 -34.5505 -216.283 -138.368 -49.5366 -138.369 -45.5301 GPRESSURE: 4304000 -77.8649 -155.892 32.7461 -35.4421 -181.896 -153.916 -124.157 -117.94 -55.6517 PRESSAVG: 4304000 19.0106 3.81356 24.4626 3.81361 2.50273 -19.7993 24.4626 -19.7992 -7.91348 GPRESSAVG: 4304000 18.9605 3.37275 24.958 4.18743 2.20079 -19.8481 24.2694 -19.7852 -7.67404 TIMING: 4304000 CPU: 11332.5, 0.00259617/step Wall: 11332.5, 0.00259617/step, 4.10771 hours remaining, 210.687500 MB of memory in use. ENERGY: 4304000 664.2594 1897.7315 1861.5180 108.6833 -212286.6554 17878.1275 0.0000 0.0000 34428.1207 -155448.2151 298.0469 -189876.3358 -155358.2893 299.6724 -132.7331 -105.1376 562218.1440 4.5333 4.4958 LDB: ============= START OF LOAD BALANCING ============== 11336.7 LDB: ============== END OF LOAD BALANCING =============== 11336.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11336.7 LDB: ============= START OF LOAD BALANCING ============== 11336.9 LDB: Largest compute 5797 load 0.023684 is 19.7% of average load 0.120333 LDB: Average compute 0.001361 is 1.1% of average load 0.120333 LDB: TIME 11336.9 LOAD: AVG 0.120333 MAX 0.165988 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 11336.9 LOAD: AVG 0.120333 MAX 0.165988 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: TIME 11336.9 LOAD: AVG 0.120333 MAX 0.165988 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11336.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11336.9 PRESSURE: 4305000 60.3191 -22.4077 -184.792 -22.4079 -49.3586 43.966 -184.793 43.9664 -4.78894 GPRESSURE: 4305000 78.5953 -6.79335 -151.281 -16.8342 6.01135 60.7483 -242.222 -54.7432 4.75739 PRESSAVG: 4305000 26.6568 1.59079 -37.279 1.59075 15.7147 11.3359 -37.279 11.3359 -42.1101 GPRESSAVG: 4305000 26.6081 1.91674 -37.2409 1.53569 15.78 11.8021 -37.6187 11.3591 -42.2515 TIMING: 4305000 CPU: 11335.1, 0.00260905/step Wall: 11335.1, 0.00260905/step, 4.12737 hours remaining, 212.039062 MB of memory in use. ENERGY: 4305000 639.7905 1901.7396 1855.2262 104.5702 -212793.0206 18055.0149 0.0000 0.0000 34608.7802 -155627.8988 299.6109 -190236.6791 -155538.6120 299.7552 2.0572 29.7880 562106.4205 0.0871 0.0455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4305000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4305000 WRITING COORDINATES TO RESTART FILE AT STEP 4305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4306000 -185.769 -211.684 -137.735 -211.683 -370.704 66.6645 -137.735 66.6632 -271.897 GPRESSURE: 4306000 -197.767 -117.428 -150.226 -231.857 -287.892 16.0536 -106.508 69.2213 -244.793 PRESSAVG: 4306000 25.2977 9.23161 -10.6513 9.2316 1.3536 19.3571 -10.6513 19.3571 -36.6129 GPRESSAVG: 4306000 25.5348 8.96256 -10.6969 8.84479 1.2251 18.8897 -10.1292 19.6466 -36.6003 TIMING: 4306000 CPU: 11337.8, 0.00270531/step Wall: 11337.8, 0.00270531/step, 4.2789 hours remaining, 212.039062 MB of memory in use. ENERGY: 4306000 651.5062 1880.6587 1851.5483 120.0481 -212265.9239 17687.6454 0.0000 0.0000 34639.9600 -155434.5571 299.8808 -190074.5172 -155338.7951 299.7122 -276.1234 -243.4841 562305.0267 -3.3205 -3.2801 PRESSURE: 4307000 78.6792 20.0529 -15.4 20.0536 -209.116 70.3506 -15.3999 70.3507 -101.53 GPRESSURE: 4307000 63.1818 -20.6343 -8.9046 -12.42 -88.5208 89.7417 -47.1241 75.6604 -105.38 PRESSAVG: 4307000 -35.4304 23.1136 -9.80239 23.1136 -15.7104 20.4815 -9.80241 20.4815 16.9613 GPRESSAVG: 4307000 -35.2557 23.5105 -10.1519 23.24 -15.7549 20.8641 -9.60826 20.5373 16.869 TIMING: 4307000 CPU: 11340.4, 0.00259259/step Wall: 11340.4, 0.00259259/step, 4.09989 hours remaining, 212.039062 MB of memory in use. ENERGY: 4307000 645.4709 1928.9604 1827.3171 104.6390 -212569.8360 17994.5750 0.0000 0.0000 34654.4669 -155414.4067 300.0064 -190068.8736 -155318.4071 299.4810 -77.3223 -43.5731 562898.0722 -11.3932 -11.3805 PRESSURE: 4308000 -149.136 141.952 -125.411 141.953 -247.971 -23.324 -125.411 -23.3221 -62.7239 GPRESSURE: 4308000 -120.726 249.616 -102.998 -52.4411 -194.978 -119.824 -94.3781 -14.7753 -54.0386 PRESSAVG: 4308000 -3.73578 18.9388 -0.43228 18.9388 17.7833 -10.2055 -0.432317 -10.2055 -3.54686 GPRESSAVG: 4308000 -3.77194 18.8405 -0.412814 18.928 17.7193 -10.5329 -0.452776 -10.184 -3.19858 TIMING: 4308000 CPU: 11343, 0.00259088/step Wall: 11343, 0.00259088/step, 4.09647 hours remaining, 212.039062 MB of memory in use. ENERGY: 4308000 630.9931 1890.8936 1868.5269 100.2388 -212586.9010 17934.0890 0.0000 0.0000 34509.6408 -155652.5188 298.7526 -190162.1596 -155558.4067 299.4848 -153.2767 -123.2474 563207.6576 3.5002 3.5829 LDB: ============= START OF LOAD BALANCING ============== 11347.1 LDB: ============== END OF LOAD BALANCING =============== 11347.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11347.2 LDB: ============= START OF LOAD BALANCING ============== 11347.4 LDB: Largest compute 5797 load 0.024678 is 20.5% of average load 0.120348 LDB: Average compute 0.001362 is 1.1% of average load 0.120348 LDB: TIME 11347.4 LOAD: AVG 0.120348 MAX 0.164429 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 11347.4 LOAD: AVG 0.120348 MAX 0.164429 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 11347.4 LOAD: AVG 0.120348 MAX 0.164429 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11347.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11347.4 PRESSURE: 4309000 -64.5436 137.505 -48.4404 137.505 56.4752 15.892 -48.4414 15.8923 -31.1816 GPRESSURE: 4309000 -47.4807 140.177 -101.207 224.52 91.1102 -57.7327 -56.1526 45.7565 -10.1279 PRESSAVG: 4309000 32.988 -4.08213 -20.6142 -4.08211 -5.36219 22.9888 -20.6143 22.9888 -6.03723 GPRESSAVG: 4309000 32.8135 -4.21547 -20.6368 -3.59422 -5.04443 22.715 -21.0206 23.2373 -6.25657 TIMING: 4309000 CPU: 11345.6, 0.00260505/step Wall: 11345.6, 0.00260505/step, 4.11814 hours remaining, 212.867188 MB of memory in use. ENERGY: 4309000 606.3788 1871.3263 1868.5079 96.8785 -212988.0892 18229.4333 0.0000 0.0000 34475.5802 -155839.9842 298.4577 -190315.5644 -155750.7699 299.4058 -13.0833 11.1672 563058.1236 7.1962 7.1708 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4310000 WRITING COORDINATES TO RESTART FILE AT STEP 4310000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4310000 -104.256 182.259 100.963 182.259 -13.5067 -29.8942 100.963 -29.8945 -40.1437 GPRESSURE: 4310000 -26.9274 179.205 73.7316 104.26 0.141604 -25.7413 181.577 -82.1873 -31.9142 PRESSAVG: 4310000 12.6213 13.2238 42.5441 13.2238 -33.1135 8.69875 42.5441 8.69872 28.0401 GPRESSAVG: 4310000 12.8008 13.1575 42.0881 12.4773 -33.1037 9.18663 43.0375 8.20826 27.9898 TIMING: 4310000 CPU: 11348.2, 0.0026008/step Wall: 11348.2, 0.0026008/step, 4.1107 hours remaining, 212.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4310000 618.9156 1912.5820 1820.7176 93.3318 -213078.4692 18237.6916 0.0000 0.0000 34183.0496 -156212.1810 295.9253 -190395.2306 -156115.9221 298.3726 -52.6354 -19.5667 563402.1023 2.5160 2.5623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4310000 WRITING VELOCITIES TO RESTART FILE AT STEP 4310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4311000 30.3841 88.282 116.725 88.2839 1.83479 29.8845 116.725 29.885 -75.7721 GPRESSURE: 4311000 58.5608 47.2197 219.578 203.471 52.966 4.24255 64.2548 68.2467 -50.394 PRESSAVG: 4311000 3.79726 10.2563 -26.1907 10.2564 -22.3379 -7.37776 -26.1907 -7.37773 47.1075 GPRESSAVG: 4311000 3.61699 10.3965 -25.7306 10.7714 -22.4217 -7.48097 -26.3093 -7.11623 47.1235 TIMING: 4311000 CPU: 11350.8, 0.00259775/step Wall: 11350.8, 0.00259775/step, 4.10516 hours remaining, 212.937500 MB of memory in use. ENERGY: 4311000 619.1126 1855.6250 1844.8244 105.8591 -213054.0788 18214.6377 0.0000 0.0000 34337.3229 -156076.6972 297.2608 -190414.0201 -155985.7351 297.5258 -14.5177 20.3776 562680.2634 9.5223 9.4396 PRESSURE: 4312000 -96.6288 -16.5738 29.6602 -16.5737 -3.31314 127.773 29.6591 127.773 12.7226 GPRESSURE: 4312000 -36.2641 -78.2481 33.1063 16.9179 12.1355 185.478 133.837 105.635 37.9253 PRESSAVG: 4312000 12.5165 28.0179 3.36621 28.0179 -25.0829 -29.9501 3.36619 -29.95 -12.4688 GPRESSAVG: 4312000 12.6762 27.8917 3.77814 27.7792 -25.2562 -30.1312 3.35657 -29.8791 -12.278 TIMING: 4312000 CPU: 11353.4, 0.00259664/step Wall: 11353.4, 0.00259664/step, 4.10269 hours remaining, 212.937500 MB of memory in use. ENERGY: 4312000 644.9472 1856.8129 1863.1219 111.2569 -213032.0163 18180.4641 0.0000 0.0000 34667.1030 -155708.3103 300.1158 -190375.4133 -155612.7747 298.6782 -29.0731 4.5989 562691.8393 -8.3451 -8.2860 LDB: ============= START OF LOAD BALANCING ============== 11357.5 LDB: ============== END OF LOAD BALANCING =============== 11357.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11357.5 LDB: ============= START OF LOAD BALANCING ============== 11357.8 LDB: Largest compute 5797 load 0.025150 is 20.9% of average load 0.120373 LDB: Average compute 0.001360 is 1.1% of average load 0.120373 LDB: TIME 11357.8 LOAD: AVG 0.120373 MAX 0.16451 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 11357.8 LOAD: AVG 0.120373 MAX 0.16451 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 11357.8 LOAD: AVG 0.120373 MAX 0.16451 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11357.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11357.8 PRESSURE: 4313000 -80.5616 -117.554 298.756 -117.555 20.161 -58.2929 298.756 -58.2925 91.6151 GPRESSURE: 4313000 -84.5012 -64.9481 238.144 -134.934 75.8433 -40.6613 239.014 -132.498 142.493 PRESSAVG: 4313000 -3.93424 -5.56672 12.2524 -5.56672 4.45897 -35.0542 12.2524 -35.0542 10.9192 GPRESSAVG: 4313000 -3.99963 -5.36051 11.8798 -5.98813 4.81605 -35.1578 12.1912 -35.2798 10.877 TIMING: 4313000 CPU: 11356, 0.00259423/step Wall: 11356, 0.00259423/step, 4.09816 hours remaining, 212.472656 MB of memory in use. ENERGY: 4313000 632.3672 1897.9670 1845.8571 105.9804 -212888.1982 18169.8215 0.0000 0.0000 34619.1802 -155617.0247 299.7009 -190236.2049 -155523.9713 299.6907 10.4048 44.6118 561472.7442 3.8146 3.8978 PRESSURE: 4314000 63.2818 -74.6927 -67.4045 -74.6919 317.205 204.319 -67.4046 204.321 -54.1677 GPRESSURE: 4314000 77.8757 -114.78 37.0898 -133.038 341.786 102.912 -71.2759 288.283 -1.18859 PRESSAVG: 4314000 -27.3295 -26.2035 -8.13768 -26.2034 25.2224 11.9664 -8.13769 11.9664 16.8064 GPRESSAVG: 4314000 -27.1449 -26.4813 -8.29611 -25.5855 25.3873 12.4347 -8.31878 11.611 16.4584 TIMING: 4314000 CPU: 11358.6, 0.00259066/step Wall: 11358.6, 0.00259066/step, 4.09181 hours remaining, 212.472656 MB of memory in use. ENERGY: 4314000 621.1370 1841.9964 1860.4198 100.4122 -212686.9615 18153.4861 0.0000 0.0000 34710.5136 -155398.9963 300.4916 -190109.5098 -155305.8937 299.9739 108.7730 139.4912 561460.0785 4.8998 4.9003 PRESSURE: 4315000 78.7091 110.602 -33.8434 110.603 108.653 209.244 -33.8439 209.244 -68.0819 GPRESSURE: 4315000 191.778 163.653 -28.2665 52.9361 115.762 121.202 -1.58931 235.041 -92.1737 PRESSAVG: 4315000 -30.5599 14.6223 22.9266 14.6223 1.09052 -9.24037 22.9266 -9.24037 5.78575 GPRESSAVG: 4315000 -30.2052 14.5779 22.7729 14.5954 0.977278 -9.61562 22.7928 -8.83558 5.83723 TIMING: 4315000 CPU: 11361.2, 0.00258592/step Wall: 11361.2, 0.00258592/step, 4.0836 hours remaining, 212.472656 MB of memory in use. ENERGY: 4315000 665.4992 1872.9333 1842.4287 105.6275 -212695.7776 18249.2284 0.0000 0.0000 34760.0124 -155200.0481 300.9201 -189960.0605 -155107.1525 300.1612 39.7599 71.7889 562820.3193 -7.8946 -7.7969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4315000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4315000 WRITING COORDINATES TO RESTART FILE AT STEP 4315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4316000 39.856 6.14604 -252.974 6.14566 140.815 -9.90104 -252.975 -9.90089 183.861 GPRESSURE: 4316000 60.0566 44.4463 -261.122 -50.2121 198.987 -19.7386 -256.26 9.9733 200.092 PRESSAVG: 4316000 -42.4321 -5.14636 15.2553 -5.14633 29.0057 22.2736 15.2553 22.2737 12.9896 GPRESSAVG: 4316000 -42.9735 -5.07592 15.8042 -4.99716 28.8625 22.3799 14.5154 22.1003 13.6367 TIMING: 4316000 CPU: 11363.8, 0.0026409/step Wall: 11363.8, 0.0026409/step, 4.16968 hours remaining, 212.472656 MB of memory in use. ENERGY: 4316000 657.8582 1853.3556 1836.2308 104.7971 -213291.6057 18430.6971 0.0000 0.0000 34744.9355 -155663.7314 300.7896 -190408.6669 -155577.0195 299.8274 121.5106 153.0453 561321.8790 -0.1456 -0.1581 LDB: ============= START OF LOAD BALANCING ============== 11368 LDB: ============== END OF LOAD BALANCING =============== 11368 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11368 LDB: ============= START OF LOAD BALANCING ============== 11368.2 LDB: Largest compute 5797 load 0.025144 is 20.9% of average load 0.120330 LDB: Average compute 0.001363 is 1.1% of average load 0.120330 LDB: TIME 11368.2 LOAD: AVG 0.12033 MAX 0.166241 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 11368.2 LOAD: AVG 0.12033 MAX 0.166241 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 11368.2 LOAD: AVG 0.12033 MAX 0.166241 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: ============== END OF LOAD BALANCING =============== 11368.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11368.2 PRESSURE: 4317000 84.7154 183.032 -89.9226 183.032 96.7608 162.345 -89.9232 162.345 103.224 GPRESSURE: 4317000 146.323 224.543 -24.109 161.98 107.427 138.741 -132.672 114.409 133.434 PRESSAVG: 4317000 -12.6422 6.26063 -22.7193 6.26067 -1.6408 -20.7779 -22.7194 -20.7779 22.4555 GPRESSAVG: 4317000 -12.5127 6.28528 -23.236 5.97309 -1.49566 -21.6036 -22.07 -20.455 22.1846 TIMING: 4317000 CPU: 11366.4, 0.0026012/step Wall: 11366.4, 0.0026012/step, 4.10629 hours remaining, 212.347656 MB of memory in use. ENERGY: 4317000 666.3044 1839.9839 1878.6599 110.0067 -212662.3512 18238.6643 0.0000 0.0000 34641.0982 -155287.6337 299.8906 -189928.7319 -155189.3788 300.2925 94.8999 129.0617 561939.0467 2.7242 2.7254 PRESSURE: 4318000 183.065 -136.735 69.4121 -136.736 -30.3824 136.063 69.4121 136.064 139.622 GPRESSURE: 4318000 248.172 -242.864 27.819 -49.3579 -4.75338 127.906 92.5663 82.4124 140.858 PRESSAVG: 4318000 -36.6487 2.58719 -4.43547 2.58723 29.9652 -7.60679 -4.43544 -7.60676 26.5658 GPRESSAVG: 4318000 -36.5549 2.65087 -4.83892 2.57595 29.8802 -7.00757 -4.15637 -7.88091 26.822 TIMING: 4318000 CPU: 11369, 0.00258576/step Wall: 11369, 0.00258576/step, 4.08119 hours remaining, 212.550781 MB of memory in use. ENERGY: 4318000 628.3645 1846.8040 1858.6489 119.6024 -213363.9535 18431.0917 0.0000 0.0000 34583.3003 -155896.1417 299.3903 -190479.4420 -155799.2721 299.8654 97.4349 128.0919 562168.8498 6.6275 6.7158 PRESSURE: 4319000 -72.8584 -29.3025 -116.337 -29.3019 -20.1792 29.1842 -116.336 29.1843 -98.0284 GPRESSURE: 4319000 -37.8891 -144.672 -86.0421 -56.3291 -28.3925 -41.083 -105.218 110.159 -12.245 PRESSAVG: 4319000 26.7094 7.07545 -9.87952 7.07541 -16.1678 15.253 -9.87949 15.253 4.51713 GPRESSAVG: 4319000 26.8453 7.08753 -9.2465 7.18211 -16.3798 14.9386 -10.3239 15.6452 4.34287 TIMING: 4319000 CPU: 11371.6, 0.00258889/step Wall: 11371.6, 0.00258889/step, 4.08541 hours remaining, 212.550781 MB of memory in use. ENERGY: 4319000 610.8142 1888.7449 1875.2005 104.6733 -213091.4242 18101.2200 0.0000 0.0000 34745.4774 -155765.2938 300.7943 -190510.7713 -155665.3137 298.9349 -63.6887 -26.1755 562633.6098 5.0196 4.9361 PRESSURE: 4320000 -63.1175 11.6277 -11.7422 11.6285 -50.982 -25.4303 -11.7436 -25.4295 168.206 GPRESSURE: 4320000 -13.8659 5.56741 -46.3787 43.7221 -1.20285 -8.29736 -19.2128 -16.5624 167.157 PRESSAVG: 4320000 9.86178 21.0476 -3.73702 21.0475 -16.3116 14.4751 -3.73707 14.4751 -6.63495 GPRESSAVG: 4320000 9.97273 20.6342 -4.09674 21.2158 -16.3885 14.7002 -3.58254 14.3264 -6.69717 TIMING: 4320000 CPU: 11374.2, 0.00258954/step Wall: 11374.2, 0.00258954/step, 4.08572 hours remaining, 212.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4320000 605.5493 1914.1935 1864.7672 107.6353 -212666.6391 18086.8533 0.0000 0.0000 34497.7132 -155589.9272 298.6494 -190087.6404 -155490.9510 299.1384 18.0357 50.6962 563035.4897 -4.3616 -4.3710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4320000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4320000 WRITING COORDINATES TO RESTART FILE AT STEP 4320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11378.4 LDB: ============== END OF LOAD BALANCING =============== 11378.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11378.4 LDB: ============= START OF LOAD BALANCING ============== 11378.6 LDB: Largest compute 5797 load 0.024351 is 20.2% of average load 0.120284 LDB: Average compute 0.001369 is 1.1% of average load 0.120284 LDB: TIME 11378.6 LOAD: AVG 0.120284 MAX 0.162782 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.352 MB LDB: TIME 11378.6 LOAD: AVG 0.120284 MAX 0.162782 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.355 MB LDB: TIME 11378.6 LOAD: AVG 0.120284 MAX 0.162782 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11378.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11378.6 PRESSURE: 4321000 156.349 164.576 -72.7729 164.577 22.5261 139.302 -72.7736 139.302 21.807 GPRESSURE: 4321000 158.143 111.742 -42.3156 185.592 55.6858 103.252 -193.24 189.439 81.8194 PRESSAVG: 4321000 14.3584 -15.4462 1.5861 -15.4462 -4.80884 16.6692 1.58608 16.6692 2.14125 GPRESSAVG: 4321000 14.3817 -15.2181 1.55079 -15.5826 -4.75803 16.7993 1.70482 16.3756 2.018 TIMING: 4321000 CPU: 11376.8, 0.00265145/step Wall: 11376.8, 0.00265145/step, 4.18267 hours remaining, 211.125000 MB of memory in use. ENERGY: 4321000 633.5621 1832.2386 1855.2184 104.3950 -212846.6840 18258.5336 0.0000 0.0000 34407.4898 -155755.2465 297.8683 -190162.7364 -155661.1576 299.7834 66.8940 98.5493 562799.4929 3.8969 3.8806 PRESSURE: 4322000 -5.80826 101.327 1.83017 101.325 30.8185 3.52781 1.83089 3.52829 166.171 GPRESSURE: 4322000 26.9553 66.322 -38.1065 138.729 38.4429 7.83213 -31.6491 -52.1859 232.907 PRESSAVG: 4322000 3.82286 26.0086 -46.1979 26.0086 -20.4788 0.513871 -46.1979 0.513842 22.4204 GPRESSAVG: 4322000 3.70356 25.7602 -45.7317 25.9905 -20.5951 -0.134318 -46.7236 0.738798 22.6303 TIMING: 4322000 CPU: 11379.4, 0.00258972/step Wall: 11379.4, 0.00258972/step, 4.08457 hours remaining, 211.585938 MB of memory in use. ENERGY: 4322000 639.4367 1842.5650 1865.3760 125.9730 -212970.0965 18230.0607 0.0000 0.0000 34554.2498 -155712.4354 299.1388 -190266.6852 -155621.1420 299.3459 63.7269 99.4351 560713.9754 1.9215 1.9129 PRESSURE: 4323000 68.357 -100.682 -190.875 -100.682 20.4092 47.9512 -190.877 47.9522 -131.543 GPRESSURE: 4323000 170.479 9.63185 -175.086 -112.371 -34.2282 -55.3798 -190.338 125.828 -57.5933 PRESSAVG: 4323000 -19.819 -18.8293 1.71135 -18.8292 17.0708 25.6184 1.71132 25.6183 18.256 GPRESSAVG: 4323000 -19.5684 -18.2163 1.057 -18.9181 16.8765 25.9929 2.17298 25.6135 18.1963 TIMING: 4323000 CPU: 11382, 0.00258971/step Wall: 11382, 0.00258971/step, 4.08384 hours remaining, 211.585938 MB of memory in use. ENERGY: 4323000 669.1520 1906.2345 1865.2904 108.5229 -213353.1979 18259.0879 0.0000 0.0000 34513.7278 -156031.1823 298.7880 -190544.9101 -155937.4131 298.8796 -14.2589 26.2193 562692.7387 5.1692 5.1681 PRESSURE: 4324000 132.662 -79.9975 -60.6453 -79.9976 -180.285 -107.695 -60.6453 -107.694 -330.682 GPRESSURE: 4324000 148.082 -42.5817 -53.6949 -123.032 -173.699 -149.127 37.258 -126.363 -246.236 PRESSAVG: 4324000 16.193 6.47454 8.72232 6.47447 -17.1434 24.7516 8.72236 24.7516 12.3246 GPRESSAVG: 4324000 16.1812 5.8152 8.65632 6.93379 -16.9226 24.7782 9.02229 24.6315 11.9995 TIMING: 4324000 CPU: 11384.6, 0.0025948/step Wall: 11384.6, 0.0025948/step, 4.09113 hours remaining, 211.585938 MB of memory in use. ENERGY: 4324000 638.8210 1894.9292 1849.5388 107.2442 -213004.0512 18036.3008 0.0000 0.0000 34536.2300 -155940.9872 298.9828 -190477.2172 -155851.5772 298.1724 -126.1016 -90.6175 563114.9476 3.7914 3.7527 LDB: ============= START OF LOAD BALANCING ============== 11388.8 LDB: ============== END OF LOAD BALANCING =============== 11388.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11388.8 LDB: ============= START OF LOAD BALANCING ============== 11389 LDB: Largest compute 5797 load 0.023627 is 19.6% of average load 0.120293 LDB: Average compute 0.001368 is 1.1% of average load 0.120293 LDB: TIME 11389 LOAD: AVG 0.120293 MAX 0.164858 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 11389 LOAD: AVG 0.120293 MAX 0.164858 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 11389 LOAD: AVG 0.120293 MAX 0.164858 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: ============== END OF LOAD BALANCING =============== 11389 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11389 PRESSURE: 4325000 195.001 35.9073 69.344 35.9075 -21.1653 62.8404 69.344 62.8402 -124.98 GPRESSURE: 4325000 246.309 62.8422 61.9038 -0.768604 -38.0582 41.9571 81.275 128.615 -68.3085 PRESSAVG: 4325000 -3.49941 25.7325 -3.08501 25.7325 19.5128 -10.671 -3.085 -10.671 4.88618 GPRESSAVG: 4325000 -3.68888 25.9791 -3.18647 25.486 19.3901 -11.156 -3.31328 -10.857 5.1211 TIMING: 4325000 CPU: 11387.2, 0.00260765/step Wall: 11387.2, 0.00260765/step, 4.11067 hours remaining, 210.820312 MB of memory in use. ENERGY: 4325000 619.9612 1816.8899 1876.6390 119.9692 -212845.0909 18218.7983 0.0000 0.0000 34314.8442 -155877.9891 297.0662 -190192.8332 -155783.5728 298.8465 16.2853 46.6474 562395.4222 6.9665 6.9408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4325000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4325000 WRITING COORDINATES TO RESTART FILE AT STEP 4325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4326000 -190.708 -126.238 76.7676 -126.238 -214.546 60.6254 76.7684 60.6244 -563.687 GPRESSURE: 4326000 -155.257 -146.057 88.1889 -58.7165 -236.939 6.67842 175.048 6.53264 -478.16 PRESSAVG: 4326000 23.1201 -7.72474 3.52044 -7.72473 -20.161 -13.3312 3.52044 -13.3312 4.84108 GPRESSAVG: 4326000 23.1808 -7.31488 3.75655 -8.02761 -20.146 -13.04 3.32338 -12.9848 4.61862 TIMING: 4326000 CPU: 11389.8, 0.00261309/step Wall: 11389.8, 0.00261309/step, 4.11851 hours remaining, 210.820312 MB of memory in use. ENERGY: 4326000 649.8086 1893.1150 1856.6214 99.7461 -212418.4513 17666.6356 0.0000 0.0000 34552.0475 -155700.4771 299.1197 -190252.5246 -155604.5923 298.7991 -322.9804 -290.1187 562772.0300 2.6001 2.5511 PRESSURE: 4327000 162.483 -126.077 203.799 -126.078 83.9529 189.773 203.799 189.772 124.04 GPRESSURE: 4327000 189.564 -125.593 213.547 -118.855 124.489 161.007 161.948 245.788 159.591 PRESSAVG: 4327000 64.2918 -24.6182 13.5741 -24.6182 -67.4593 -9.07174 13.5741 -9.07171 -0.83909 GPRESSAVG: 4327000 64.3604 -25.0736 13.3379 -24.475 -67.4801 -8.75297 13.3797 -9.66516 -0.944742 TIMING: 4327000 CPU: 11392.4, 0.00259755/step Wall: 11392.4, 0.00259755/step, 4.09331 hours remaining, 210.820312 MB of memory in use. ENERGY: 4327000 657.4270 1902.1401 1851.1124 105.3459 -213640.6452 18575.0755 0.0000 0.0000 34759.4895 -155790.0548 300.9156 -190549.5443 -155701.9722 298.7937 123.4920 157.8811 561692.0574 -1.3355 -1.3548 PRESSURE: 4328000 128.739 69.6979 54.2085 69.699 184.586 -72.9494 54.2077 -72.9487 -72.6647 GPRESSURE: 4328000 190.3 -41.2977 87.6689 108.337 237.296 -121.523 36.1874 -131.511 -81.4125 PRESSAVG: 4328000 37.1521 -22.3937 -9.11633 -22.3937 -42.2385 18.8141 -9.11635 18.8141 -0.753349 GPRESSAVG: 4328000 37.1265 -22.5166 -9.13218 -22.5433 -42.0388 18.4519 -8.82473 19.204 -1.03897 TIMING: 4328000 CPU: 11395, 0.00259168/step Wall: 11395, 0.00259168/step, 4.08334 hours remaining, 210.820312 MB of memory in use. ENERGY: 4328000 606.0996 1913.2493 1864.5542 108.1242 -213268.4310 18435.9049 0.0000 0.0000 34703.4613 -155637.0374 300.4305 -190340.4987 -155544.2119 299.2749 80.2203 115.3944 561707.7785 -1.9466 -1.9838 LDB: ============= START OF LOAD BALANCING ============== 11399.2 LDB: ============== END OF LOAD BALANCING =============== 11399.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11399.2 LDB: ============= START OF LOAD BALANCING ============== 11399.4 LDB: Largest compute 5797 load 0.024058 is 20.0% of average load 0.120303 LDB: Average compute 0.001374 is 1.1% of average load 0.120303 LDB: TIME 11399.4 LOAD: AVG 0.120303 MAX 0.166149 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 11399.4 LOAD: AVG 0.120303 MAX 0.166149 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 11399.4 LOAD: AVG 0.120303 MAX 0.166149 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11399.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11399.4 PRESSURE: 4329000 -178.11 -47.6424 23.9596 -47.6417 -263.41 92.6767 23.9588 92.676 -103.761 GPRESSURE: 4329000 -167.549 26.9701 80.4783 -23.9701 -258.854 107.416 -50.5675 78.9289 -14.9311 PRESSAVG: 4329000 44.7694 -2.0507 -11.2543 -2.05068 -6.26571 8.62479 -11.2543 8.62479 -19.2124 GPRESSAVG: 4329000 44.6137 -2.08126 -11.396 -2.05365 -6.88151 8.71537 -11.4662 8.36771 -18.7863 TIMING: 4329000 CPU: 11397.6, 0.0026076/step Wall: 11397.6, 0.0026076/step, 4.10769 hours remaining, 212.039062 MB of memory in use. ENERGY: 4329000 682.1219 1902.7220 1857.2119 101.8144 -212843.2645 18173.1346 0.0000 0.0000 34568.7111 -155557.5488 299.2640 -190126.2599 -155461.6256 299.3398 -181.7602 -147.1114 564660.4603 6.4304 6.3153 PRESSURE: 4330000 -126.668 -3.03663 51.2812 -3.03714 153.588 -70.0601 51.2808 -70.0614 61.9039 GPRESSURE: 4330000 -28.9198 -41.0407 40.8508 -11.789 158.572 -89.2594 16.8467 12.4021 61.7314 PRESSAVG: 4330000 -5.06711 2.25569 -5.56847 2.25567 9.77216 18.4973 -5.56846 18.4973 6.34314 GPRESSAVG: 4330000 -4.83557 2.14918 -5.29966 2.45459 10.148 18.0781 -5.57186 18.7008 5.67435 TIMING: 4330000 CPU: 11400.2, 0.00259821/step Wall: 11400.2, 0.00259821/step, 4.09218 hours remaining, 212.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4330000 610.2412 1839.3195 1866.3319 109.2953 -212971.5847 18164.9100 0.0000 0.0000 34630.5792 -155750.9076 299.7996 -190381.4868 -155649.8277 299.0024 29.6081 63.7946 561203.6365 3.6827 3.6623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4330000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4330000 WRITING COORDINATES TO RESTART FILE AT STEP 4330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4331000 -132.452 -105.501 64.1385 -105.5 -78.5702 77.4912 64.1384 77.4917 -44.455 GPRESSURE: 4331000 -118.134 -83.364 53.1446 -57.9972 -38.3262 114.554 94.4652 112.879 -5.01547 PRESSAVG: 4331000 -29.4604 6.47827 3.3414 6.47825 20.3926 -0.264079 3.34138 -0.264094 24.2005 GPRESSAVG: 4331000 -29.8145 6.67243 3.18115 6.43685 20.3115 -0.228151 3.62896 -0.0363012 24.577 TIMING: 4331000 CPU: 11403.7, 0.00343791/step Wall: 11403.7, 0.00343791/step, 5.41375 hours remaining, 212.296875 MB of memory in use. ENERGY: 4331000 637.0700 1892.5162 1852.5877 114.5357 -212835.9968 18095.5845 0.0000 0.0000 34533.8234 -155709.8792 298.9620 -190243.7027 -155611.0066 298.8070 -85.1592 -53.8253 562992.1576 5.0442 5.0247 PRESSURE: 4332000 191.507 102.424 90.8905 102.423 -68.619 -126.324 90.8897 -126.324 -173.999 GPRESSURE: 4332000 256.282 117.286 104.599 100.252 -47.8906 -128.565 67.1778 -77.0715 -153.299 PRESSAVG: 4332000 18.4793 2.17568 -0.474104 2.17571 6.74279 -31.6735 -0.474124 -31.6734 -15.4558 GPRESSAVG: 4332000 18.3489 1.9993 -0.208601 1.79633 6.56829 -31.6621 -0.389777 -32.0635 -15.0678 TIMING: 4332000 CPU: 11406.3, 0.00259517/step Wall: 11406.3, 0.00259517/step, 4.08595 hours remaining, 212.296875 MB of memory in use. ENERGY: 4332000 625.4815 1895.3091 1828.8661 94.5093 -212623.9100 18106.0428 0.0000 0.0000 34547.7758 -155525.9255 299.0827 -190073.7013 -155424.6237 299.0908 -17.0367 18.3643 562677.9509 3.2555 3.2831 LDB: ============= START OF LOAD BALANCING ============== 11410.4 LDB: ============== END OF LOAD BALANCING =============== 11410.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11410.4 LDB: ============= START OF LOAD BALANCING ============== 11410.7 LDB: Largest compute 5797 load 0.023416 is 19.5% of average load 0.120337 LDB: Average compute 0.001364 is 1.1% of average load 0.120337 LDB: TIME 11410.7 LOAD: AVG 0.120337 MAX 0.166662 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.203 MB LDB: TIME 11410.7 LOAD: AVG 0.120337 MAX 0.166662 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 11410.7 LOAD: AVG 0.120337 MAX 0.166662 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 11410.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11410.7 PRESSURE: 4333000 116.312 -153.204 -127.364 -153.203 312.199 -121.937 -127.364 -121.936 -128.479 GPRESSURE: 4333000 159.698 -107.289 -7.85241 -174.42 344.226 -10.2393 -152.806 -96.0449 -94.3427 PRESSAVG: 4333000 15.2101 -7.78948 36.7852 -7.78947 -46.2712 -20.1669 36.7852 -20.167 3.27188 GPRESSAVG: 4333000 15.4708 -7.69814 36.2308 -7.98797 -46.1812 -20.1513 36.2065 -20.061 2.87823 TIMING: 4333000 CPU: 11408.9, 0.00261616/step Wall: 11408.9, 0.00261616/step, 4.11827 hours remaining, 211.527344 MB of memory in use. ENERGY: 4333000 620.9860 1898.8428 1844.9599 112.0010 -212945.0038 18156.3558 0.0000 0.0000 34792.8676 -155518.9908 301.2045 -190311.8584 -155425.7366 299.7783 100.0106 136.5271 560770.9028 -9.2631 -9.2774 PRESSURE: 4334000 155.713 118.925 206.359 118.928 65.3216 -15.115 206.359 -15.1152 183.536 GPRESSURE: 4334000 207.73 117.305 204.941 83.1965 156.033 -10.1312 240.772 21.1371 138.859 PRESSAVG: 4334000 15.3047 5.69562 -1.12466 5.69563 25.4552 -5.30287 -1.12468 -5.30288 -38.2994 GPRESSAVG: 4334000 15.3799 5.31477 -0.938014 6.10334 25.3639 -5.22193 -1.08809 -5.51125 -38.351 TIMING: 4334000 CPU: 11411.5, 0.00259533/step Wall: 11411.5, 0.00259533/step, 4.08476 hours remaining, 211.527344 MB of memory in use. ENERGY: 4334000 665.4247 1906.4094 1836.8425 116.6458 -213130.8846 18437.7477 0.0000 0.0000 34699.2850 -155468.5295 300.3944 -190167.8145 -155363.6869 300.3363 134.8569 167.5409 562214.6865 0.8202 0.7976 PRESSURE: 4335000 29.8944 92.7765 -41.9461 92.7772 -28.0988 -20.8392 -41.9457 -20.8386 220.268 GPRESSURE: 4335000 31.0801 -39.3544 -5.138 164.658 10.7976 12.8036 -61.1813 -13.4643 285.738 PRESSAVG: 4335000 -1.65153 33.0056 21.8197 33.0056 -0.499154 -31.3222 21.8197 -31.3223 21.1407 GPRESSAVG: 4335000 -1.81114 32.8813 21.4059 33.1745 -0.390084 -31.5278 22.3873 -31.1059 21.208 TIMING: 4335000 CPU: 11414.1, 0.00260191/step Wall: 11414.1, 0.00260191/step, 4.09439 hours remaining, 211.527344 MB of memory in use. ENERGY: 4335000 670.5878 1882.3529 1868.3134 94.6928 -213127.6730 18246.4876 0.0000 0.0000 34651.3842 -155713.8543 299.9797 -190365.2385 -155613.6693 298.9089 74.0212 109.2054 561303.7866 6.3300 6.3356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4335000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4335000 WRITING COORDINATES TO RESTART FILE AT STEP 4335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4336000 -207.731 68.6218 30.598 68.6222 -134.7 -118.557 30.5983 -118.558 326.806 GPRESSURE: 4336000 -98.4129 113.319 117.297 64.6875 -157.657 -154.734 48.4724 -169.372 335.935 PRESSAVG: 4336000 -8.80511 -13.7198 -15.4941 -13.7197 -5.469 16.7004 -15.4941 16.7004 11.2476 GPRESSAVG: 4336000 -8.82329 -13.56 -15.2541 -13.5747 -5.41798 16.7001 -16.1308 16.8146 11.1744 TIMING: 4336000 CPU: 11416.7, 0.00263429/step Wall: 11416.7, 0.00263429/step, 4.14462 hours remaining, 211.527344 MB of memory in use. ENERGY: 4336000 657.2348 1854.5363 1837.1470 111.7400 -212850.0435 18309.8702 0.0000 0.0000 34433.4782 -155646.0370 298.0933 -190079.5153 -155551.0273 299.0644 -5.2080 26.6218 562330.7939 -1.0088 -1.0223 LDB: ============= START OF LOAD BALANCING ============== 11420.8 LDB: ============== END OF LOAD BALANCING =============== 11420.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11420.9 LDB: ============= START OF LOAD BALANCING ============== 11421.1 LDB: Largest compute 5797 load 0.024291 is 20.2% of average load 0.120271 LDB: Average compute 0.001361 is 1.1% of average load 0.120271 LDB: TIME 11421.1 LOAD: AVG 0.120271 MAX 0.163818 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 11421.1 LOAD: AVG 0.120271 MAX 0.163818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 11421.1 LOAD: AVG 0.120271 MAX 0.163818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 11421.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11421.1 PRESSURE: 4337000 197.941 -0.560425 -149.282 -0.560016 99.9308 -11.7534 -149.281 -11.7529 54.8417 GPRESSURE: 4337000 248.945 36.8092 -142.496 -92.7433 100.753 2.38356 -146.992 -38.5512 122.109 PRESSAVG: 4337000 -12.3138 10.8939 26.0011 10.8939 -28.5216 7.79675 26.0011 7.79671 38.2001 GPRESSAVG: 4337000 -12.001 11.0979 25.5817 11.0661 -28.5993 8.34911 26.1335 7.68667 38.1962 TIMING: 4337000 CPU: 11419.3, 0.00260316/step Wall: 11419.3, 0.00260316/step, 4.09492 hours remaining, 210.042969 MB of memory in use. ENERGY: 4337000 656.9946 1825.8262 1861.6744 104.6166 -213085.4962 18522.9431 0.0000 0.0000 34660.3210 -155453.1203 300.0571 -190113.4413 -155357.1562 299.9161 117.5713 157.2691 562048.0833 -0.8784 -0.8014 PRESSURE: 4338000 -148.136 -71.6895 -4.68127 -71.6878 -31.8145 124.037 -4.68096 124.037 -148.147 GPRESSURE: 4338000 -178.467 -127.056 6.86127 -88.8292 53.3115 105.763 -13.7786 124.085 -112.145 PRESSAVG: 4338000 -21.5204 -2.81766 -10.4701 -2.81764 -5.39138 13.6542 -10.4701 13.6542 31.5076 GPRESSAVG: 4338000 -21.4722 -2.59847 -10.7074 -3.53142 -5.38237 13.1045 -10.4997 13.8554 31.4569 TIMING: 4338000 CPU: 11421.9, 0.00260075/step Wall: 11421.9, 0.00260075/step, 4.0904 hours remaining, 210.042969 MB of memory in use. ENERGY: 4338000 602.7924 1910.9671 1820.2086 98.5996 -212567.4646 17994.1648 0.0000 0.0000 34757.9682 -155382.7640 300.9024 -190140.7322 -155283.8870 299.8063 -109.3659 -79.1002 562370.5094 1.5320 1.5341 PRESSURE: 4339000 -105.021 -11.2477 -97.4516 -11.248 16.7644 68.6912 -97.451 68.6909 -252.276 GPRESSURE: 4339000 -101.773 -29.879 -100.641 57.279 76.3458 -13.0718 -22.9483 77.0803 -213.791 PRESSAVG: 4339000 -26.9473 14.6594 4.873 14.6594 5.38346 -15.2803 4.87295 -15.2803 3.17075 GPRESSAVG: 4339000 -27.0116 14.4244 5.4063 15.1588 5.23505 -15.1458 5.00041 -15.4451 3.01813 TIMING: 4339000 CPU: 11424.5, 0.00259336/step Wall: 11424.5, 0.00259336/step, 4.07805 hours remaining, 210.042969 MB of memory in use. ENERGY: 4339000 657.0227 1926.4849 1854.7994 116.0717 -212328.7690 17860.1306 0.0000 0.0000 34488.9250 -155425.3347 298.5733 -189914.2597 -155332.4177 299.8662 -113.5107 -79.7392 561758.0627 -6.1310 -6.2528 PRESSURE: 4340000 5.13745 38.0963 -79.9124 38.096 -9.61009 27.7144 -79.9123 27.715 -259.28 GPRESSURE: 4340000 42.0167 97.3271 9.28927 19.2687 36.5595 133 -77.7071 -51.6898 -248 PRESSAVG: 4340000 38.8162 -4.28613 -3.92478 -4.28615 -38.4489 16.9034 -3.92479 16.9033 19.36 GPRESSAVG: 4340000 38.6859 -4.23665 -4.03457 -4.5403 -38.1624 17.0407 -4.56959 16.6782 19.3981 TIMING: 4340000 CPU: 11427.1, 0.00258953/step Wall: 11427.1, 0.00258953/step, 4.07132 hours remaining, 210.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4340000 626.8316 1883.8553 1859.7341 115.8873 -212738.6058 18119.0016 0.0000 0.0000 34660.2443 -155473.0517 300.0564 -190133.2959 -155381.6793 300.1018 -87.9177 -56.4747 563246.9859 6.5758 6.6405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4340000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4340000 WRITING COORDINATES TO RESTART FILE AT STEP 4340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11431.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11431.3 LDB: =============== DONE WITH MIGRATION ================ 11431.3 LDB: ============= START OF LOAD BALANCING ============== 11431.5 LDB: Largest compute 5797 load 0.026001 is 21.6% of average load 0.120317 LDB: Average compute 0.001361 is 1.1% of average load 0.120317 LDB: TIME 11431.5 LOAD: AVG 0.120317 MAX 0.166382 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.609 MB LDB: TIME 11431.5 LOAD: AVG 0.120317 MAX 0.166382 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.68 MB LDB: TIME 11431.5 LOAD: AVG 0.120317 MAX 0.166382 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11431.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11431.5 PRESSURE: 4341000 105.441 102.044 0.0277411 102.044 121.888 -45.3902 0.0276611 -45.3901 -105.984 GPRESSURE: 4341000 173.663 68.1758 116.472 69.7044 117.294 -90.0564 12.9043 -53.4521 -51.8478 PRESSAVG: 4341000 78.2687 -15.7786 3.36106 -15.7786 -32.0067 -4.24508 3.36103 -4.24509 -38.4187 GPRESSAVG: 4341000 78.5217 -15.8867 3.18858 -15.6474 -31.8777 -4.51464 3.67719 -4.06204 -38.591 TIMING: 4341000 CPU: 11429.7, 0.00262734/step Wall: 11429.7, 0.00262734/step, 4.13003 hours remaining, 211.843750 MB of memory in use. ENERGY: 4341000 652.8816 1845.2947 1837.6565 110.5325 -213009.2945 18348.7210 0.0000 0.0000 34546.0782 -155668.1302 299.0681 -190214.2084 -155573.1461 299.6341 40.4482 79.7031 563318.9219 2.6144 2.6843 PRESSURE: 4342000 94.2042 -118.698 72.1694 -118.697 -216.617 -55.9636 72.1689 -55.9633 106.846 GPRESSURE: 4342000 107.55 -73.0771 127.815 -96.4512 -137.49 -51.139 82.0787 -79.2629 122.269 PRESSAVG: 4342000 24.9859 17.092 -27.3013 17.092 -23.0935 2.28915 -27.3013 2.28915 -1.39728 GPRESSAVG: 4342000 24.7594 17.4783 -27.1335 16.7324 -22.9645 2.13369 -27.1273 2.01767 -1.36941 TIMING: 4342000 CPU: 11432.3, 0.00259651/step Wall: 11432.3, 0.00259651/step, 4.08084 hours remaining, 212.046875 MB of memory in use. ENERGY: 4342000 602.7116 1887.9681 1852.2026 106.4066 -212414.0639 18023.8941 0.0000 0.0000 34590.7614 -155350.1195 299.4549 -189940.8809 -155256.3020 300.1228 -5.1890 30.7764 562624.7797 0.1650 0.1418 PRESSURE: 4343000 -312.347 -138.874 -7.5081 -138.875 28.2906 144.09 -7.5073 144.089 -317.008 GPRESSURE: 4343000 -271.996 -184.122 -26.1892 -62.6102 20.1822 103.085 34.975 107.228 -243.729 PRESSAVG: 4343000 11.5589 -14.0411 0.0840614 -14.0411 23.1161 9.62738 0.0840602 9.62731 -30.0856 GPRESSAVG: 4343000 11.4601 -14.1845 0.369313 -13.3009 23.2292 9.8123 0.0306885 9.83392 -29.9111 TIMING: 4343000 CPU: 11434.9, 0.00259458/step Wall: 11434.9, 0.00259458/step, 4.07709 hours remaining, 212.304688 MB of memory in use. ENERGY: 4343000 682.9656 1885.3881 1851.0645 116.8746 -212338.6713 17760.0266 0.0000 0.0000 34522.1202 -155520.2318 298.8606 -190042.3519 -155423.7536 300.0896 -200.3547 -165.1809 562104.1662 1.5298 1.5928 PRESSURE: 4344000 -58.4557 44.5892 -47.9106 44.5899 -81.6018 61.2213 -47.9113 61.2217 26.6331 GPRESSURE: 4344000 -39.1074 123.589 -24.2437 -30.054 -59.7359 87.2226 -22.7495 113.958 86.4185 PRESSAVG: 4344000 -2.87159 -7.54328 -9.41251 -7.54328 -11.8864 -8.55015 -9.4125 -8.55015 23.6231 GPRESSAVG: 4344000 -2.5886 -7.43168 -9.65496 -8.04218 -11.964 -8.75813 -9.60516 -8.67771 23.5541 TIMING: 4344000 CPU: 11437.5, 0.00259416/step Wall: 11437.5, 0.00259416/step, 4.07572 hours remaining, 212.304688 MB of memory in use. ENERGY: 4344000 659.7450 1873.8753 1852.9999 97.5523 -212870.1088 18035.8525 0.0000 0.0000 34613.7921 -155736.2917 299.6543 -190350.0838 -155638.5091 299.2782 -37.8081 -4.1416 559300.4727 2.9551 3.0005 LDB: ============= START OF LOAD BALANCING ============== 11441.7 LDB: ============== END OF LOAD BALANCING =============== 11441.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11441.7 LDB: ============= START OF LOAD BALANCING ============== 11441.9 LDB: Largest compute 5797 load 0.023370 is 19.4% of average load 0.120315 LDB: Average compute 0.001357 is 1.1% of average load 0.120315 LDB: TIME 11441.9 LOAD: AVG 0.120315 MAX 0.166328 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 11441.9 LOAD: AVG 0.120315 MAX 0.166328 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 11441.9 LOAD: AVG 0.120315 MAX 0.166328 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 11441.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11441.9 PRESSURE: 4345000 -159.979 15.5831 -108.237 15.5834 216.175 77.2844 -108.237 77.2849 37.6223 GPRESSURE: 4345000 -79.9902 50.4993 -179.421 2.4963 214.483 2.64861 -91.3693 29.5329 63.5859 PRESSAVG: 4345000 -21.8566 5.35687 -3.3436 5.35688 23.2137 12.619 -3.34367 12.619 2.24835 GPRESSAVG: 4345000 -21.8852 5.49214 -3.66628 5.34466 23.079 12.7178 -3.18194 12.4106 2.54404 TIMING: 4345000 CPU: 11440.1, 0.00260912/step Wall: 11440.1, 0.00260912/step, 4.0985 hours remaining, 210.757812 MB of memory in use. ENERGY: 4345000 661.8064 1911.6731 1833.7516 106.0007 -213106.5642 18263.7601 0.0000 0.0000 34447.2509 -155882.3214 298.2125 -190329.5723 -155796.5105 298.5747 31.2726 66.0264 559078.6157 1.2018 1.2460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4345000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4345000 WRITING COORDINATES TO RESTART FILE AT STEP 4345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4346000 -62.9028 9.43031 13.6766 9.43082 -94.2778 -45.995 13.6779 -45.9944 73.5639 GPRESSURE: 4346000 -12.1837 78.0947 21.1072 -32.2882 -79.3405 -50.4895 -55.1419 -2.63288 105.029 PRESSAVG: 4346000 -13.6769 7.40537 -27.9011 7.40539 15.1461 -16.766 -27.9011 -16.766 -10.397 GPRESSAVG: 4346000 -13.6309 7.02561 -27.516 7.39754 15.0969 -16.5725 -28.2496 -17.2797 -10.4426 TIMING: 4346000 CPU: 11442.8, 0.00263294/step Wall: 11442.8, 0.00263294/step, 4.13518 hours remaining, 210.757812 MB of memory in use. ENERGY: 4346000 629.6037 1899.6513 1867.3064 104.2354 -213010.1039 18252.5280 0.0000 0.0000 34554.3242 -155702.4549 299.1394 -190256.7791 -155603.8500 299.0728 -27.8723 4.5015 561527.5466 -2.9759 -2.9922 PRESSURE: 4347000 -176.239 -11.1664 38.6644 -11.1667 84.0261 61.0714 38.664 61.0711 -128.345 GPRESSURE: 4347000 -138.509 105.228 34.1515 -97.1911 137.227 37.014 64.7459 64.2736 -131.25 PRESSAVG: 4347000 21.0416 27.6998 -25.5246 27.6998 -6.25167 2.00952 -25.5246 2.00947 -17.5568 GPRESSAVG: 4347000 20.9826 28.0071 -26.0318 27.7623 -6.15847 1.6453 -25.2162 1.99948 -17.6628 TIMING: 4347000 CPU: 11445.3, 0.00259754/step Wall: 11445.3, 0.00259754/step, 4.07887 hours remaining, 210.757812 MB of memory in use. ENERGY: 4347000 623.3749 1906.5297 1864.5018 126.6435 -212491.1336 17956.5506 0.0000 0.0000 34618.0966 -155395.4365 299.6915 -190013.5331 -155301.9387 299.4924 -73.5193 -44.1775 563756.8907 -0.9223 -0.9462 PRESSURE: 4348000 -135.21 93.0137 -107.213 93.0148 -79.2805 121.086 -107.212 121.086 68.5064 GPRESSURE: 4348000 -92.0033 80.0283 -90.3443 64.6796 -55.6613 104.656 -148.708 138.849 103.154 PRESSAVG: 4348000 -29.9467 -8.5053 6.28789 -8.50531 -4.45511 21.1669 6.28789 21.1669 31.256 GPRESSAVG: 4348000 -29.911 -8.60893 6.60432 -8.60145 -4.67491 21.1579 6.79676 21.3326 31.4021 TIMING: 4348000 CPU: 11447.9, 0.00259148/step Wall: 11447.9, 0.00259148/step, 4.06863 hours remaining, 210.757812 MB of memory in use. ENERGY: 4348000 614.1271 1900.5921 1834.0169 111.3049 -212321.2831 17923.2400 0.0000 0.0000 34403.6398 -155534.3624 297.8350 -189938.0022 -155439.8632 299.7980 -48.6613 -14.8368 562813.6384 -1.0486 -1.0613 LDB: ============= START OF LOAD BALANCING ============== 11452.1 LDB: ============== END OF LOAD BALANCING =============== 11452.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11452.1 LDB: ============= START OF LOAD BALANCING ============== 11452.3 LDB: Largest compute 5797 load 0.024208 is 20.1% of average load 0.120323 LDB: Average compute 0.001363 is 1.1% of average load 0.120323 LDB: TIME 11452.3 LOAD: AVG 0.120323 MAX 0.166332 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 11452.3 LOAD: AVG 0.120323 MAX 0.166332 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 11452.3 LOAD: AVG 0.120323 MAX 0.166332 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11452.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11452.4 PRESSURE: 4349000 -244.018 -14.8651 12.9292 -14.8652 -114.925 91.8261 12.9293 91.8275 -168.302 GPRESSURE: 4349000 -148.147 47.8072 -73.615 -120.655 -104.97 17.9481 -7.83688 50.6615 -169.207 PRESSAVG: 4349000 -8.41589 5.5028 23.102 5.50286 -39.4193 -4.26732 23.1021 -4.26734 37.8183 GPRESSAVG: 4349000 -8.50169 5.15406 22.5852 6.14238 -39.1992 -4.40812 23.3543 -4.24078 37.6381 TIMING: 4349000 CPU: 11450.5, 0.00260764/step Wall: 11450.5, 0.00260764/step, 4.09327 hours remaining, 211.527344 MB of memory in use. ENERGY: 4349000 660.6599 1866.1904 1846.9542 99.5406 -212545.9108 18017.9231 0.0000 0.0000 34527.9736 -155526.6691 298.9113 -190054.6427 -155436.1385 299.6560 -175.7481 -140.7747 564503.3170 -3.3390 -3.3543 PRESSURE: 4350000 29.7843 68.1353 20.9425 68.1371 -37.1593 107.747 20.9425 107.747 155.089 GPRESSURE: 4350000 104.938 3.8815 10.8073 87.1261 -32.613 104.663 15.7769 93.9266 182.378 PRESSAVG: 4350000 15.1116 -5.15464 22.5096 -5.15462 -11.2491 -2.32046 22.5096 -2.32048 4.62214 GPRESSAVG: 4350000 15.0244 -4.92434 23.0545 -5.37287 -11.1406 -1.81406 22.1445 -2.77163 4.60715 TIMING: 4350000 CPU: 11453.1, 0.0025936/step Wall: 11453.1, 0.0025936/step, 4.07051 hours remaining, 211.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4350000 654.9699 1903.8643 1874.0824 129.4943 -213059.8713 18161.0005 0.0000 0.0000 34681.7146 -155654.7453 300.2423 -190336.4599 -155565.4101 299.2347 49.2381 84.9011 561411.9877 2.8282 2.8303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4350000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4350000 WRITING COORDINATES TO RESTART FILE AT STEP 4350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4351000 122.377 82.594 -105.332 82.5953 -40.8162 12.9182 -105.332 12.9195 -130.98 GPRESSURE: 4351000 175.511 126.005 -103.94 79.5953 -9.20691 -42.7022 -41.2375 65.754 -109.283 PRESSAVG: 4351000 -3.62797 7.04699 -23.7599 7.04699 15.9142 20.5475 -23.76 20.5475 -5.35123 GPRESSAVG: 4351000 -3.66001 7.03211 -23.6387 6.4424 15.9233 20.47 -24.2182 20.4121 -5.43827 TIMING: 4351000 CPU: 11455.8, 0.00264493/step Wall: 11455.8, 0.00264493/step, 4.15033 hours remaining, 211.652344 MB of memory in use. ENERGY: 4351000 633.1894 1885.6484 1839.7733 105.6695 -213362.4930 18287.5933 0.0000 0.0000 34472.2808 -156138.3383 298.4292 -190610.6192 -156042.9912 298.9076 -16.4730 19.0069 563055.5669 2.3117 2.2750 PRESSURE: 4352000 -104.715 20.8158 10.8279 20.8157 -69.0916 -82.1702 10.8281 -82.1697 31.3748 GPRESSURE: 4352000 -58.3337 -20.3579 45.1439 4.24959 -25.3737 -77.4339 -39.9041 11.7915 19.7435 PRESSAVG: 4352000 -7.59857 -24.109 5.48719 -24.1091 8.56796 59.721 5.48716 59.721 -22.5168 GPRESSAVG: 4352000 -7.59622 -23.9716 5.26056 -23.9207 8.55872 59.7714 6.25481 59.9643 -22.5602 TIMING: 4352000 CPU: 11458.4, 0.00259595/step Wall: 11458.4, 0.00259595/step, 4.07275 hours remaining, 211.652344 MB of memory in use. ENERGY: 4352000 649.7716 1840.6953 1842.0185 115.9052 -213191.3090 18261.6811 0.0000 0.0000 34403.2230 -156078.0142 297.8313 -190481.2372 -155992.0268 298.5854 -47.4771 -21.3213 561523.2508 -7.1825 -7.1992 LDB: ============= START OF LOAD BALANCING ============== 11462.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11462.5 LDB: =============== DONE WITH MIGRATION ================ 11462.5 LDB: ============= START OF LOAD BALANCING ============== 11462.8 LDB: Largest compute 5797 load 0.023765 is 19.8% of average load 0.120292 LDB: Average compute 0.001360 is 1.1% of average load 0.120292 LDB: TIME 11462.8 LOAD: AVG 0.120292 MAX 0.16564 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 11462.8 LOAD: AVG 0.120292 MAX 0.16564 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 11462.8 LOAD: AVG 0.120292 MAX 0.16564 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: ============== END OF LOAD BALANCING =============== 11462.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11462.8 PRESSURE: 4353000 -216.673 -232.13 51.1243 -232.129 -78.3427 -7.66366 51.1243 -7.66356 -124.551 GPRESSURE: 4353000 -205.446 -173.056 21.7555 -267.277 -16.9435 -2.19718 43.0523 -6.72215 -79.6216 PRESSAVG: 4353000 4.85367 15.567 16.6879 15.5671 20.2668 1.63678 16.6878 1.63676 -12.5846 GPRESSAVG: 4353000 5.18421 15.5789 16.8847 15.5755 20.0234 1.4085 16.2455 1.72036 -12.6248 TIMING: 4353000 CPU: 11461, 0.00260146/step Wall: 11461, 0.00260146/step, 4.08068 hours remaining, 211.968750 MB of memory in use. ENERGY: 4353000 662.0850 1887.7676 1869.4286 101.5248 -212704.3227 17986.8478 0.0000 0.0000 34441.9446 -155754.7243 298.1666 -190196.6688 -155652.9235 298.8392 -139.8557 -100.6704 563045.8035 4.1786 4.1943 PRESSURE: 4354000 118.37 -278.109 51.3224 -278.11 -78.8484 36.6855 51.323 36.6867 -142.984 GPRESSURE: 4354000 111.541 -281.139 -12.4103 -278.355 14.1865 53.7676 80.0871 15.5859 -128.145 PRESSAVG: 4354000 -31.6053 -28.8068 -31.7499 -28.8068 38.5502 30.7465 -31.7499 30.7465 -12.3586 GPRESSAVG: 4354000 -31.8021 -29.0445 -31.7006 -29.1986 38.6508 30.5032 -31.66 30.6919 -12.3983 TIMING: 4354000 CPU: 11463.6, 0.00258995/step Wall: 11463.6, 0.00258995/step, 4.06191 hours remaining, 212.171875 MB of memory in use. ENERGY: 4354000 651.8141 1899.9084 1873.9397 107.6365 -212909.1201 18280.7929 0.0000 0.0000 34518.4334 -155576.5952 298.8287 -190095.0286 -155484.1747 299.2323 -34.4877 -0.8060 564849.1373 -1.8046 -1.8499 PRESSURE: 4355000 182.466 139.239 -88.2951 139.239 92.5724 51.8974 -88.2941 51.8977 -36.0642 GPRESSURE: 4355000 219.1 221.431 -95.896 142.851 127.499 52.0518 -40.8354 47.2556 -16.6202 PRESSAVG: 4355000 28.6734 -4.78884 19.085 -4.78883 31.3605 -16.293 19.085 -16.2931 -42.1649 GPRESSAVG: 4355000 28.9274 -4.46109 18.6154 -4.73579 31.0109 -16.2042 19.339 -16.2271 -42.1225 TIMING: 4355000 CPU: 11466.2, 0.00259337/step Wall: 11466.2, 0.00259337/step, 4.06655 hours remaining, 212.171875 MB of memory in use. ENERGY: 4355000 621.3750 1884.9941 1838.1801 105.3139 -213227.2320 18375.0150 0.0000 0.0000 34580.3268 -155822.0272 299.3645 -190402.3540 -155732.9004 299.3283 79.6581 109.9929 561963.3877 5.9564 5.9386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4355000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4355000 WRITING COORDINATES TO RESTART FILE AT STEP 4355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4356000 193.506 74.0246 -113.476 74.0234 -71.5632 -54.5039 -113.477 -54.5044 -35.1497 GPRESSURE: 4356000 239.07 36.6795 -61.627 87.7826 -76.4242 -83.8181 -133.354 -106.051 28.8516 PRESSAVG: 4356000 26.8775 9.36713 -10.7196 9.36717 -53.0748 19.946 -10.7195 19.946 34.2317 GPRESSAVG: 4356000 26.9829 8.99334 -10.6523 9.58643 -53.3195 19.6233 -10.7398 20.2394 34.32 TIMING: 4356000 CPU: 11468.8, 0.002606/step Wall: 11468.8, 0.002606/step, 4.08562 hours remaining, 212.296875 MB of memory in use. ENERGY: 4356000 635.8200 1907.6571 1857.2758 111.6219 -212664.4694 18178.2646 0.0000 0.0000 34349.4267 -155624.4032 297.3656 -189973.8300 -155532.2410 298.1577 28.9311 63.8324 562510.6368 2.6781 2.6611 LDB: ============= START OF LOAD BALANCING ============== 11472.9 LDB: ============== END OF LOAD BALANCING =============== 11472.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11472.9 LDB: ============= START OF LOAD BALANCING ============== 11473.2 LDB: Largest compute 5797 load 0.024941 is 20.7% of average load 0.120302 LDB: Average compute 0.001366 is 1.1% of average load 0.120302 LDB: TIME 11473.2 LOAD: AVG 0.120302 MAX 0.165201 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 11473.2 LOAD: AVG 0.120302 MAX 0.165201 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: TIME 11473.2 LOAD: AVG 0.120302 MAX 0.165201 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: ============== END OF LOAD BALANCING =============== 11473.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11473.2 PRESSURE: 4357000 -332.275 97.4564 -25.0749 97.4561 128.469 -60.2253 -25.075 -60.2241 -83.6038 GPRESSURE: 4357000 -290.152 22.4954 -86.9213 105.206 207.757 -6.58592 -27.636 -64.2041 -96.3358 PRESSAVG: 4357000 -11.2938 -7.19208 -10.6285 -7.19209 32.6169 -20.4757 -10.6285 -20.4756 -29.3664 GPRESSAVG: 4357000 -11.3912 -7.05272 -10.6443 -7.29007 32.6024 -20.1053 -10.9308 -20.5686 -29.228 TIMING: 4357000 CPU: 11471.4, 0.00260374/step Wall: 11471.4, 0.00260374/step, 4.08136 hours remaining, 210.558594 MB of memory in use. ENERGY: 4357000 678.5690 1861.4070 1849.4810 107.7340 -212964.2957 18212.2532 0.0000 0.0000 34678.9918 -155575.8597 300.2187 -190254.8515 -155483.2079 298.9323 -95.8034 -59.5769 562306.9618 -2.6811 -2.6723 PRESSURE: 4358000 -65.9643 51.3115 -57.1797 51.312 116.24 -133.929 -57.1798 -133.928 -92.6447 GPRESSURE: 4358000 -15.6964 80.2071 27.3979 55.0072 129.856 -41.8331 -157.423 -103.146 -45.9537 PRESSAVG: 4358000 -18.3228 -3.89272 10.9389 -3.89278 42.8181 -13.5906 10.9389 -13.5906 -32.487 GPRESSAVG: 4358000 -18.4351 -4.08619 11.6976 -3.75767 42.9386 -13.2539 10.5818 -13.7603 -32.4178 TIMING: 4358000 CPU: 11474, 0.00258765/step Wall: 11474, 0.00258765/step, 4.05543 hours remaining, 210.558594 MB of memory in use. ENERGY: 4358000 680.8390 1838.2111 1842.9686 103.1847 -212666.7065 18087.9564 0.0000 0.0000 34731.5304 -155382.0164 300.6735 -190113.5468 -155284.3335 300.1495 -14.1230 22.7353 562899.2871 -2.6639 -2.6381 PRESSURE: 4359000 -68.1668 27.8482 222.049 27.8475 -180.24 -99.9811 222.048 -99.9818 228.49 GPRESSURE: 4359000 1.27802 -27.4456 160.541 102.159 -151.047 -219.84 189.358 74.3785 223.631 PRESSAVG: 4359000 9.37164 10.9911 -2.27484 10.9911 4.43575 0.634995 -2.27485 0.635018 -10.9535 GPRESSAVG: 4359000 9.44436 10.9465 -3.30921 11.0657 4.30895 0.353386 -1.63577 1.05846 -11.0747 TIMING: 4359000 CPU: 11476.6, 0.00258837/step Wall: 11476.6, 0.00258837/step, 4.05584 hours remaining, 210.558594 MB of memory in use. ENERGY: 4359000 665.8053 2001.4764 1845.5075 114.6029 -213124.3820 18198.5022 0.0000 0.0000 34690.3744 -155608.1135 300.3172 -190298.4879 -155515.2070 299.6160 -6.6392 24.6207 561934.8958 0.9513 0.8929 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4360000 WRITING COORDINATES TO RESTART FILE AT STEP 4360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4360000 26.4323 -70.9869 59.4427 -70.9868 -109.062 9.91324 59.4402 9.91158 -170.832 GPRESSURE: 4360000 14.0573 -103.275 109.789 -104.386 -55.3407 -33.6284 33.9185 -11.314 -108.994 PRESSAVG: 4360000 -32.2949 -5.42436 29.2091 -5.42436 29.8249 33.2604 29.2092 33.2604 20.1564 GPRESSAVG: 4360000 -32.0154 -5.44017 29.6425 -5.69451 29.3991 33.4084 28.9586 33.0861 20.2939 TIMING: 4360000 CPU: 11479.2, 0.00264564/step Wall: 11479.2, 0.00264564/step, 4.14483 hours remaining, 210.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4360000 643.5700 1886.2131 1851.8699 105.3236 -212830.0529 18029.3818 0.0000 0.0000 34760.2306 -155553.4640 300.9220 -190313.6946 -155461.7738 299.6816 -84.4872 -50.0923 562930.6811 5.8955 5.8925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4360000 WRITING VELOCITIES TO RESTART FILE AT STEP 4360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11483.3 LDB: ============== END OF LOAD BALANCING =============== 11483.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11483.3 LDB: ============= START OF LOAD BALANCING ============== 11483.6 LDB: Largest compute 5797 load 0.023802 is 19.8% of average load 0.120341 LDB: Average compute 0.001364 is 1.1% of average load 0.120341 LDB: TIME 11483.6 LOAD: AVG 0.120341 MAX 0.166091 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 11483.6 LOAD: AVG 0.120341 MAX 0.166091 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: TIME 11483.6 LOAD: AVG 0.120341 MAX 0.166091 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: ============== END OF LOAD BALANCING =============== 11483.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11483.6 PRESSURE: 4361000 -156.04 -126.472 -143.31 -126.472 -230.074 97.7112 -143.31 97.7117 -15.069 GPRESSURE: 4361000 -126.248 -167.686 -131.402 -79.1568 -135.538 95.2587 -98.8504 129.999 -47.8748 PRESSAVG: 4361000 -10.5774 -21.3423 10.8827 -21.3423 9.59594 -29.3779 10.8827 -29.3778 -14.3096 GPRESSAVG: 4361000 -10.6216 -21.5446 10.7726 -20.8641 10.0578 -29.7959 10.8212 -29.1848 -14.5073 TIMING: 4361000 CPU: 11481.8, 0.00261723/step Wall: 11481.8, 0.00261723/step, 4.09959 hours remaining, 213.769531 MB of memory in use. ENERGY: 4361000 660.6399 1908.4513 1849.6724 104.9027 -212454.9262 17832.8225 0.0000 0.0000 34556.5734 -155541.8640 299.1589 -190098.4374 -155443.3455 300.0044 -133.7276 -103.2205 561869.7877 -5.0970 -5.0237 PRESSURE: 4362000 44.2156 -11.179 -65.8321 -11.1805 42.4627 -49.7726 -65.8319 -49.7725 -48.8483 GPRESSURE: 4362000 67.0661 -43.7323 -64.1199 141.99 104.793 -42.7834 -94.5833 57.9398 -35.8954 PRESSAVG: 4362000 -25.4369 -27.9161 32.734 -27.9161 -2.8534 7.57571 32.734 7.57573 29.5545 GPRESSAVG: 4362000 -25.3587 -28.0053 33.036 -27.7984 -2.90715 7.71604 32.2798 7.68522 29.5119 TIMING: 4362000 CPU: 11484.4, 0.00259551/step Wall: 11484.4, 0.00259551/step, 4.06485 hours remaining, 213.777344 MB of memory in use. ENERGY: 4362000 611.9770 1875.4741 1847.5956 110.6847 -212909.7527 18253.2421 0.0000 0.0000 34679.9592 -155530.8200 300.2271 -190210.7793 -155434.4572 299.9280 12.6100 45.3212 561682.3652 0.4214 0.4154 PRESSURE: 4363000 -22.4394 43.9249 139.318 43.9252 -87.7434 -16.5637 139.317 -16.5651 96.4271 GPRESSURE: 4363000 5.79996 -8.13831 171.44 70.3965 -49.1705 -10.5443 152.833 -32.9153 138.242 PRESSAVG: 4363000 -21.3339 11.1839 18.1313 11.1839 34.2987 2.07078 18.1313 2.07078 -8.18217 GPRESSAVG: 4363000 -21.1561 11.484 17.7416 10.9939 34.398 2.39057 18.6044 2.15834 -8.46279 TIMING: 4363000 CPU: 11487, 0.00259064/step Wall: 11487, 0.00259064/step, 4.05651 hours remaining, 213.777344 MB of memory in use. ENERGY: 4363000 634.6755 1858.9579 1817.4282 100.9501 -212972.2997 18130.4029 0.0000 0.0000 34779.5387 -155650.3464 301.0891 -190429.8851 -155556.0046 299.8218 -4.5852 31.6239 560977.4177 1.5942 1.5930 PRESSURE: 4364000 -174.081 -39.4985 -107.912 -39.4976 -396.754 -129.845 -107.912 -129.845 -184.246 GPRESSURE: 4364000 -140.313 -86.0815 -89.9671 -86.2127 -394.698 -90.8694 -122.969 -136.302 -124.179 PRESSAVG: 4364000 -28.348 10.2164 -3.99763 10.2164 19.8761 -11.5357 -3.99765 -11.5357 19.2461 GPRESSAVG: 4364000 -28.388 10.012 -4.36358 10.0794 20.0672 -11.4733 -4.0769 -11.8004 19.2051 TIMING: 4364000 CPU: 11489.6, 0.00258767/step Wall: 11489.6, 0.00258767/step, 4.05114 hours remaining, 213.777344 MB of memory in use. ENERGY: 4364000 670.9579 1914.9337 1849.6288 108.5044 -212270.5259 17674.6320 0.0000 0.0000 34595.3383 -155456.5309 299.4945 -190051.8691 -155359.4226 300.1066 -251.6934 -219.7300 563041.7496 3.5914 3.6281 LDB: ============= START OF LOAD BALANCING ============== 11493.7 LDB: ============== END OF LOAD BALANCING =============== 11493.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11493.7 LDB: ============= START OF LOAD BALANCING ============== 11494 LDB: Largest compute 5797 load 0.023298 is 19.4% of average load 0.120291 LDB: Average compute 0.001359 is 1.1% of average load 0.120291 LDB: TIME 11494 LOAD: AVG 0.120291 MAX 0.165989 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 11494 LOAD: AVG 0.120291 MAX 0.165989 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 11494 LOAD: AVG 0.120291 MAX 0.165989 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11494 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11494 PRESSURE: 4365000 -200.701 -125.518 53.3359 -125.518 261.422 -25.6722 53.3368 -25.6706 176.054 GPRESSURE: 4365000 -105.985 -120.672 59.7648 -104.359 296.093 -39.9975 3.65557 -22.9961 149.589 PRESSAVG: 4365000 -5.60059 17.5059 -1.0508 17.5059 14.3492 -18.3278 -1.05084 -18.3278 2.32723 GPRESSAVG: 4365000 -5.48013 17.95 -0.563611 17.2518 14.2707 -18.6293 -1.15295 -17.792 2.26802 TIMING: 4365000 CPU: 11492.2, 0.00260596/step Wall: 11492.2, 0.00260596/step, 4.07905 hours remaining, 211.269531 MB of memory in use. ENERGY: 4365000 672.8467 1938.8436 1856.5057 101.8212 -213105.3202 18353.9148 0.0000 0.0000 34676.7615 -155504.6267 300.1994 -190181.3882 -155409.5537 300.7865 78.9249 113.2326 561632.1589 3.6920 3.6862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4365000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4365000 WRITING COORDINATES TO RESTART FILE AT STEP 4365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4366000 -187.569 47.2996 200.056 47.2989 -198.411 103.56 200.055 103.56 -170.311 GPRESSURE: 4366000 -179.543 106.198 253.01 -27.5818 -106.224 84.423 135.681 98.1105 -170.5 PRESSAVG: 4366000 -36.9589 23.9318 47.745 23.9318 3.08999 4.38561 47.745 4.38559 3.37242 GPRESSAVG: 4366000 -37.25 23.797 47.838 24.0736 3.20154 4.70322 47.4773 3.94118 3.46332 TIMING: 4366000 CPU: 11494.8, 0.00262214/step Wall: 11494.8, 0.00262214/step, 4.10365 hours remaining, 211.468750 MB of memory in use. ENERGY: 4366000 665.2218 1876.9392 1853.9347 104.3203 -212691.0615 18037.8928 0.0000 0.0000 34578.5821 -155574.1707 299.3494 -190152.7527 -155474.9943 299.4534 -185.4301 -152.0889 563724.0404 -10.1655 -10.1950 PRESSURE: 4367000 97.0347 -53.5295 -208.503 -53.5286 -64.279 -45.5192 -208.503 -45.5179 58.0491 GPRESSURE: 4367000 104.794 -21.0378 -238.734 -27.1441 10.8545 -134.396 -133.373 6.31004 83.5621 PRESSAVG: 4367000 -6.28901 9.14081 -1.16613 9.14083 -3.29889 -7.02025 -1.1661 -7.02027 22.5598 GPRESSAVG: 4367000 -6.26992 9.42848 -1.42031 8.73141 -3.50855 -7.34572 -1.51179 -7.01542 22.5275 TIMING: 4367000 CPU: 11497.4, 0.0025941/step Wall: 11497.4, 0.0025941/step, 4.05905 hours remaining, 211.468750 MB of memory in use. ENERGY: 4367000 664.4179 1876.7221 1825.9634 111.4224 -212906.9174 18189.7072 0.0000 0.0000 34530.1381 -155708.5464 298.9301 -190238.6845 -155625.2313 299.1443 30.2683 66.4034 562164.8767 4.3240 4.2497 PRESSURE: 4368000 238.499 -112.456 -135.21 -112.457 51.0989 74.2511 -135.21 74.2524 171.297 GPRESSURE: 4368000 293.957 -130.459 -32.3105 -98.7867 50.0246 45.9626 -223.113 51.0294 215.443 PRESSAVG: 4368000 19.3103 14.0611 16.9013 14.061 6.73513 0.135555 16.9014 0.135541 -8.5702 GPRESSAVG: 4368000 19.3286 13.9008 17.1815 14.5784 6.57538 -0.114564 17.1284 0.209372 -8.37787 TIMING: 4368000 CPU: 11500, 0.00258949/step Wall: 11500, 0.00258949/step, 4.05111 hours remaining, 211.468750 MB of memory in use. ENERGY: 4368000 651.9769 1888.6708 1882.2307 110.5694 -213272.8839 18315.5073 0.0000 0.0000 34652.3041 -155771.6246 299.9877 -190423.9287 -155679.3575 299.6188 153.6316 186.4750 561458.0261 5.8251 5.8420 LDB: ============= START OF LOAD BALANCING ============== 11504.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11504.1 LDB: =============== DONE WITH MIGRATION ================ 11504.1 LDB: ============= START OF LOAD BALANCING ============== 11504.4 LDB: Largest compute 5797 load 0.023616 is 19.6% of average load 0.120382 LDB: Average compute 0.001364 is 1.1% of average load 0.120382 LDB: TIME 11504.4 LOAD: AVG 0.120382 MAX 0.166883 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 11504.4 LOAD: AVG 0.120382 MAX 0.166883 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 11504.4 LOAD: AVG 0.120382 MAX 0.166883 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11504.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11504.4 PRESSURE: 4369000 114.555 35.9856 -155.553 35.9862 258.231 -48.1836 -155.554 -48.1847 71.5296 GPRESSURE: 4369000 170.609 52.5813 -99.2796 21.7105 246.722 -54.1041 -82.7251 24.8339 141.067 PRESSAVG: 4369000 -9.56859 32.9579 -0.715899 32.9579 12.529 25.0498 -0.715878 25.0498 1.85289 GPRESSAVG: 4369000 -9.80571 32.4478 -0.822622 33.1239 12.5369 25.5977 -0.352134 25.5708 2.02758 TIMING: 4369000 CPU: 11502.6, 0.00261539/step Wall: 11502.6, 0.00261539/step, 4.09091 hours remaining, 211.015625 MB of memory in use. ENERGY: 4369000 627.4903 1851.5966 1863.5232 109.5965 -213502.1029 18443.3684 0.0000 0.0000 34501.6516 -156104.8762 298.6834 -190606.5278 -156012.5323 298.7788 148.1051 186.1328 561001.5127 1.6044 1.5863 PRESSURE: 4370000 -221.044 184.84 32.1942 184.841 -40.7832 22.2858 32.1949 22.2847 11.8289 GPRESSURE: 4370000 -192.391 194.984 16.0619 136.718 12.2475 14.8811 42.8253 -22.3549 21.3962 PRESSAVG: 4370000 0.654 52.664 -10.7594 52.6641 -16.374 -3.85638 -10.7594 -3.85636 28.3434 GPRESSAVG: 4370000 1.01931 52.6007 -10.8884 52.6437 -16.3567 -3.61923 -10.564 -4.15528 27.9326 TIMING: 4370000 CPU: 11505.2, 0.00259993/step Wall: 11505.2, 0.00259993/step, 4.066 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4370000 639.8187 1890.4395 1842.5355 110.8937 -212651.6664 18016.5684 0.0000 0.0000 34453.7549 -155697.6557 298.2688 -190151.4106 -155606.6112 298.8073 -83.3326 -52.9157 561977.8396 4.2078 4.1984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4370000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4370000 WRITING COORDINATES TO RESTART FILE AT STEP 4370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4371000 96.8031 43.5183 7.4495 43.5182 -35.285 -192.333 7.44883 -192.334 -62.2299 GPRESSURE: 4371000 158.602 69.1829 17.6043 -31.7015 8.79118 -140.997 -84.4507 -212.357 -59.0072 PRESSAVG: 4371000 20.6075 2.28076 12.9616 2.28076 2.8005 -5.00509 12.9616 -5.00513 -25.268 GPRESSAVG: 4371000 20.271 2.47925 12.8511 1.89138 2.62817 -4.93929 12.591 -5.5044 -24.8141 TIMING: 4371000 CPU: 11507.8, 0.00261308/step Wall: 11507.8, 0.00261308/step, 4.08583 hours remaining, 211.015625 MB of memory in use. ENERGY: 4371000 648.3478 1806.3470 1840.1653 109.0345 -212823.3687 18180.2833 0.0000 0.0000 34634.9307 -155604.2600 299.8373 -190239.1907 -155518.6060 299.2338 -0.2373 36.1285 562830.1745 -0.6200 -0.6383 PRESSURE: 4372000 213.791 83.9034 -22.8349 83.9016 -62.0874 -57.6805 -22.8357 -57.6791 139.723 GPRESSURE: 4372000 250.949 56.3854 -28.6062 26.4884 -9.2096 29.2943 -55.7648 -91.474 149.047 PRESSAVG: 4372000 -36.1725 1.78271 -11.8128 1.78273 25.258 20.294 -11.8128 20.294 44.7921 GPRESSAVG: 4372000 -36.3559 1.85818 -11.7185 1.55469 25.5397 20.2259 -11.6394 21.2689 44.8087 TIMING: 4372000 CPU: 11510.4, 0.00259327/step Wall: 11510.4, 0.00259327/step, 4.05414 hours remaining, 211.015625 MB of memory in use. ENERGY: 4372000 620.4490 1896.5908 1831.4061 107.7709 -212729.1682 18112.8782 0.0000 0.0000 34462.5838 -155697.4892 298.3452 -190160.0731 -155604.3986 299.6316 97.1422 130.2621 559932.1440 11.2926 11.3308 LDB: ============= START OF LOAD BALANCING ============== 11514.6 LDB: ============== END OF LOAD BALANCING =============== 11514.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11514.6 LDB: ============= START OF LOAD BALANCING ============== 11514.8 LDB: Largest compute 5797 load 0.024570 is 20.4% of average load 0.120272 LDB: Average compute 0.001360 is 1.1% of average load 0.120272 LDB: TIME 11514.8 LOAD: AVG 0.120272 MAX 0.167072 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 11514.8 LOAD: AVG 0.120272 MAX 0.167072 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 11514.8 LOAD: AVG 0.120272 MAX 0.167072 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11514.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11514.8 PRESSURE: 4373000 18.5863 -1.36276 -84.4775 -1.36327 189.047 144.965 -84.4781 144.966 173.462 GPRESSURE: 4373000 46.8459 -12.4399 0.197583 -62.7043 252.258 60.6607 -77.9239 164.653 170.042 PRESSAVG: 4373000 7.13235 -21.7683 -11.6819 -21.7683 -8.07764 -13.042 -11.682 -13.042 -1.29955 GPRESSAVG: 4373000 7.29775 -21.8211 -11.876 -21.3617 -8.04882 -13.0572 -11.4115 -13.263 -1.46598 TIMING: 4373000 CPU: 11513, 0.00260555/step Wall: 11513, 0.00260555/step, 4.07262 hours remaining, 212.609375 MB of memory in use. ENERGY: 4373000 653.8409 1881.8349 1859.7131 113.2073 -212810.5877 18382.9620 0.0000 0.0000 34582.3371 -155336.6924 299.3819 -189919.0295 -155242.4081 299.0338 127.0318 156.3820 561720.5138 -0.7483 -0.7390 PRESSURE: 4374000 -77.0992 142.497 -1.67672 142.498 47.2434 101.703 -1.67522 101.705 2.07744 GPRESSURE: 4374000 -38.8531 141.854 9.47295 178.732 87.7651 173.898 -24.7652 91.4692 14.2407 PRESSAVG: 4374000 9.02716 40.9685 -34.1391 40.9685 7.10798 -0.300871 -34.1391 -0.300858 -10.7929 GPRESSAVG: 4374000 9.059 40.8403 -34.3774 40.9702 7.01935 0.0171997 -34.4862 -0.529223 -10.7405 TIMING: 4374000 CPU: 11515.6, 0.00258902/step Wall: 11515.6, 0.00258902/step, 4.04607 hours remaining, 212.609375 MB of memory in use. ENERGY: 4374000 605.1940 1939.5969 1854.0989 112.5207 -212517.6939 17879.7320 0.0000 0.0000 34761.8788 -155364.6727 300.9363 -190126.5515 -155273.4816 300.5258 -9.2595 21.0509 560799.5061 1.7808 1.7793 PRESSURE: 4375000 -217.422 -70.715 152.406 -70.7155 141.602 163.634 152.406 163.635 197.229 GPRESSURE: 4375000 -143.761 -107.765 185.574 -4.99573 189.105 122.596 85.3886 114.827 175.402 PRESSAVG: 4375000 -25.9824 11.1911 -7.20147 11.1911 -3.6644 1.81451 -7.20146 1.81453 24.3832 GPRESSAVG: 4375000 -26.0123 11.2917 -7.14272 11.3781 -3.60102 1.60516 -6.91603 1.93954 24.3799 TIMING: 4375000 CPU: 11518.2, 0.00259516/step Wall: 11518.2, 0.00259516/step, 4.05493 hours remaining, 212.609375 MB of memory in use. ENERGY: 4375000 640.5652 1899.9122 1844.0851 124.6822 -213072.4085 18362.4608 0.0000 0.0000 34609.7791 -155590.9239 299.6195 -190200.7029 -155501.9344 299.9708 40.4695 73.5822 562304.1792 -1.7545 -1.7445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4375000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4375000 WRITING COORDINATES TO RESTART FILE AT STEP 4375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4376000 -0.541305 -29.304 135.727 -29.3042 -39.0962 4.88789 135.726 4.88752 273.871 GPRESSURE: 4376000 27.9905 -0.950744 82.5546 -28.6084 29.4207 78.2324 215.82 -64.1057 283.796 PRESSAVG: 4376000 31.7891 -9.00962 14.2302 -9.00964 -28.6945 -6.98972 14.2302 -6.98973 11.7009 GPRESSAVG: 4376000 31.8681 -8.97426 14.3353 -9.07388 -28.6019 -6.4856 13.9838 -6.75402 11.5451 TIMING: 4376000 CPU: 11520.9, 0.0026718/step Wall: 11520.9, 0.0026718/step, 4.17395 hours remaining, 212.734375 MB of memory in use. ENERGY: 4376000 613.9235 1956.3311 1864.2919 122.0989 -213453.8870 18322.0161 0.0000 0.0000 34614.1953 -155961.0301 299.6577 -190575.2254 -155863.1664 298.6866 78.0779 113.7356 560015.5900 4.9318 4.9371 LDB: ============= START OF LOAD BALANCING ============== 11525 LDB: ============== END OF LOAD BALANCING =============== 11525 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11525 LDB: ============= START OF LOAD BALANCING ============== 11525.3 LDB: Largest compute 5797 load 0.024872 is 20.7% of average load 0.120352 LDB: Average compute 0.001365 is 1.1% of average load 0.120352 LDB: TIME 11525.3 LOAD: AVG 0.120352 MAX 0.167041 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 11525.3 LOAD: AVG 0.120352 MAX 0.167041 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.988 MB LDB: TIME 11525.3 LOAD: AVG 0.120352 MAX 0.167041 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11525.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11525.3 PRESSURE: 4377000 -31.78 98.2916 -19.184 98.2915 -40.6596 73.7185 -19.1843 73.7188 22.4198 GPRESSURE: 4377000 41.5655 40.6623 -43.1897 130.744 13.4488 146.486 20.7137 39.3591 -6.6475 PRESSAVG: 4377000 1.44188 -23.883 -11.7524 -23.883 -20.2331 2.26793 -11.7524 2.26793 32.6142 GPRESSAVG: 4377000 1.35054 -23.4699 -11.2143 -24.1841 -20.0486 1.97741 -11.579 1.98409 32.5942 TIMING: 4377000 CPU: 11523.5, 0.00260805/step Wall: 11523.5, 0.00260805/step, 4.07363 hours remaining, 210.558594 MB of memory in use. ENERGY: 4377000 648.8914 1890.9252 1860.9323 111.5274 -212936.7168 18266.5715 0.0000 0.0000 34402.4445 -155755.4246 297.8246 -190157.8691 -155658.8374 298.8966 -16.6733 16.1223 562368.1379 4.6076 4.6320 PRESSURE: 4378000 55.3849 -52.5822 -12.587 -52.5828 133.559 -100.185 -12.5872 -100.185 94.0088 GPRESSURE: 4378000 79.9492 -110.54 -35.5035 -62.4759 209.327 4.32733 70.7199 -125.049 106.345 PRESSAVG: 4378000 -7.21718 -9.3857 8.2887 -9.38568 47.5243 -9.85445 8.28866 -9.85443 -39.959 GPRESSAVG: 4378000 -7.2803 -9.33239 8.16979 -9.14633 47.5692 -10.015 8.30186 -9.22945 -39.8936 TIMING: 4378000 CPU: 11526.1, 0.00259109/step Wall: 11526.1, 0.00259109/step, 4.04641 hours remaining, 210.761719 MB of memory in use. ENERGY: 4378000 610.7327 1898.3575 1818.5232 106.3175 -212995.9059 18372.4802 0.0000 0.0000 34794.1621 -155395.3327 301.2157 -190189.4948 -155301.1011 299.9210 94.3174 131.8740 562161.9571 0.1160 0.1318 PRESSURE: 4379000 -76.1689 60.1748 167.682 60.175 9.98987 22.7836 167.681 22.7828 -190.113 GPRESSURE: 4379000 -23.4662 -3.24969 149.713 52.0698 9.60301 20.1794 259.201 -30.1335 -153.184 PRESSAVG: 4379000 -9.86604 -2.96315 -0.231366 -2.96314 46.6095 -13.794 -0.231412 -13.7941 -56.2297 GPRESSAVG: 4379000 -9.46869 -2.82377 -0.658593 -3.03656 46.2445 -13.4558 -0.0111465 -14.0123 -56.3112 TIMING: 4379000 CPU: 11528.7, 0.00259256/step Wall: 11528.7, 0.00259256/step, 4.048 hours remaining, 210.761719 MB of memory in use. ENERGY: 4379000 632.9376 1885.2835 1877.1893 124.4395 -212939.3703 18164.6506 0.0000 0.0000 34488.2801 -155766.5898 298.5677 -190254.8699 -155672.2865 299.5148 -85.4306 -55.6825 562017.2879 -6.4954 -6.5118 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4380000 WRITING COORDINATES TO RESTART FILE AT STEP 4380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4380000 -154.996 -12.8562 -79.9615 -12.8564 -210.61 -110.546 -79.9616 -110.548 -398.64 GPRESSURE: 4380000 -194.582 -36.5429 -102.392 -15.8605 -164.964 -140.191 -95.3263 -24.4377 -311.292 PRESSAVG: 4380000 14.7382 -26.5514 15.0351 -26.5514 33.1495 14.1978 15.0351 14.1978 -45.1588 GPRESSAVG: 4380000 14.7135 -26.7271 15.0588 -26.5303 33.2546 14.0327 14.5572 14.3072 -44.9684 TIMING: 4380000 CPU: 11531.3, 0.00261736/step Wall: 11531.3, 0.00261736/step, 4.08599 hours remaining, 210.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4380000 643.3874 1864.8838 1855.3698 110.1244 -212465.0180 17779.1300 0.0000 0.0000 34399.5358 -155812.5869 297.7994 -190212.1227 -155713.2856 299.2668 -254.7486 -223.6131 562459.0266 0.9097 0.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4380000 LDB: ============= START OF LOAD BALANCING ============== 11535.4 LDB: ============== END OF LOAD BALANCING =============== 11535.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11535.4 LDB: ============= START OF LOAD BALANCING ============== 11535.7 LDB: Largest compute 5797 load 0.026061 is 21.7% of average load 0.120155 LDB: Average compute 0.001361 is 1.1% of average load 0.120155 LDB: TIME 11535.7 LOAD: AVG 0.120155 MAX 0.167081 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 11535.7 LOAD: AVG 0.120155 MAX 0.167081 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 11535.7 LOAD: AVG 0.120155 MAX 0.167081 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11535.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11535.7 PRESSURE: 4381000 157.481 14.1805 -7.44169 14.1799 -83.5861 -112.006 -7.44124 -112.005 -112.842 GPRESSURE: 4381000 201.566 -47.7935 -13.4064 -16.4101 -49.5987 -129.722 20.7988 -62.4148 -79.9766 PRESSAVG: 4381000 -6.09691 -13.3561 -20.3677 -13.3561 16.1211 -27.0687 -20.3677 -27.0687 -11.8308 GPRESSAVG: 4381000 -6.39768 -13.4451 -20.014 -13.1246 16.1347 -27.0413 -20.269 -27.5581 -11.6558 TIMING: 4381000 CPU: 11533.9, 0.00260145/step Wall: 11533.9, 0.00260145/step, 4.06043 hours remaining, 212.363281 MB of memory in use. ENERGY: 4381000 613.6614 1829.3120 1834.1768 110.4378 -212867.4168 18128.2065 0.0000 0.0000 34562.6466 -155788.9756 299.2115 -190351.6223 -155698.2364 298.8937 -12.9823 23.9968 561445.2969 -0.6022 -0.6396 PRESSURE: 4382000 -312.468 -49.9555 -21.1086 -49.9553 -29.5191 -76.4363 -21.1083 -76.4371 -76.2197 GPRESSURE: 4382000 -257.879 -38.9249 -26.7186 -12.8583 -19.2325 -160.738 -58.2366 -36.0253 -31.5647 PRESSAVG: 4382000 31.3824 -5.9328 10.4838 -5.9328 1.53854 15.3014 10.4838 15.3014 -38.3852 GPRESSAVG: 4382000 31.4319 -6.00407 10.3989 -6.07745 1.87176 15.4017 10.3734 15.6017 -38.705 TIMING: 4382000 CPU: 11536.5, 0.00259618/step Wall: 11536.5, 0.00259618/step, 4.05148 hours remaining, 212.433594 MB of memory in use. ENERGY: 4382000 620.1512 1879.9198 1861.3983 109.2690 -212461.4083 18006.4802 0.0000 0.0000 34544.0916 -155440.0982 299.0509 -189984.1898 -155335.6081 299.1880 -139.4023 -102.8921 564037.0546 -1.8214 -1.8004 PRESSURE: 4383000 -227.171 -64.8296 -63.5931 -64.8289 -49.581 -208.091 -63.5943 -208.09 -75.1192 GPRESSURE: 4383000 -152.771 28.5215 -27.064 -33.3628 -54.4683 -194.361 -58.6522 -141.493 -44.0937 PRESSAVG: 4383000 -43.122 -29.9623 6.21785 -29.9623 49.466 -1.12801 6.21779 -1.12806 8.20902 GPRESSAVG: 4383000 -43.4654 -29.7367 6.06027 -29.8818 49.2243 -1.37654 6.64573 -1.20135 8.7061 TIMING: 4383000 CPU: 11539.1, 0.0025889/step Wall: 11539.1, 0.0025889/step, 4.0394 hours remaining, 212.433594 MB of memory in use. ENERGY: 4383000 653.5239 1930.7376 1847.1559 106.5284 -212810.3795 17978.9081 0.0000 0.0000 34650.8770 -155642.6486 299.9753 -190293.5255 -155545.6050 299.6024 -117.2904 -83.7775 562703.6623 4.8510 4.8217 PRESSURE: 4384000 -15.9338 107.373 27.2044 107.373 222.793 -9.49903 27.2039 -9.50037 -39.1389 GPRESSURE: 4384000 34.8265 187.955 81.3557 42.3503 235.475 -105.35 79.3102 88.1461 -8.06895 PRESSAVG: 4384000 -21.2336 -28.4914 12.6962 -28.4914 24.6288 -3.75062 12.6962 -3.75061 9.19598 GPRESSAVG: 4384000 -21.1735 -28.5046 12.5777 -28.6946 24.8876 -3.59119 12.3645 -3.74784 9.01077 TIMING: 4384000 CPU: 11541.7, 0.0025976/step Wall: 11541.7, 0.0025976/step, 4.05226 hours remaining, 212.433594 MB of memory in use. ENERGY: 4384000 614.5574 1903.2377 1878.2629 106.9609 -212687.9656 18207.0907 0.0000 0.0000 34416.9979 -155560.8581 297.9506 -189977.8560 -155458.5167 299.5184 55.9069 87.4109 564394.7864 4.1971 4.2416 LDB: ============= START OF LOAD BALANCING ============== 11545.8 LDB: ============== END OF LOAD BALANCING =============== 11545.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11545.8 LDB: ============= START OF LOAD BALANCING ============== 11546.1 LDB: Largest compute 5797 load 0.024274 is 20.2% of average load 0.120208 LDB: Average compute 0.001364 is 1.1% of average load 0.120208 LDB: TIME 11546.1 LOAD: AVG 0.120208 MAX 0.167901 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 11546.1 LOAD: AVG 0.120208 MAX 0.167901 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 11546.1 LOAD: AVG 0.120208 MAX 0.167901 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 11546.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11546.1 PRESSURE: 4385000 3.83632 -228.147 90.7379 -228.148 -91.9985 245.777 90.737 245.776 -104.22 GPRESSURE: 4385000 -11.5492 -187.756 153.241 -160.038 -56.6449 290.91 90.7546 78.2896 -28.1166 PRESSAVG: 4385000 -51.1799 -18.4253 -13.5892 -18.4253 58.4135 -11.2767 -13.5892 -11.2766 0.939442 GPRESSAVG: 4385000 -50.9332 -18.5141 -13.0929 -18.0744 58.2408 -11.7658 -13.7135 -11.1441 0.761484 TIMING: 4385000 CPU: 11544.3, 0.0026117/step Wall: 11544.3, 0.0026117/step, 4.07352 hours remaining, 211.269531 MB of memory in use. ENERGY: 4385000 646.1222 1903.0598 1853.2404 113.9220 -212287.1306 18008.7976 0.0000 0.0000 34494.7839 -155267.2047 298.6240 -189761.9886 -155169.9283 300.4193 -64.1272 -32.1036 563035.6690 2.7243 2.6897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4385000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4385000 WRITING COORDINATES TO RESTART FILE AT STEP 4385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4386000 -326.654 101.833 -101.262 101.833 120.7 95.4989 -101.261 95.4991 -234.808 GPRESSURE: 4386000 -248.1 66.1835 8.48733 92.0453 112.328 76.6303 -112.083 68.0697 -218.627 PRESSAVG: 4386000 -5.99427 35.9265 10.133 35.9265 6.31169 -6.82885 10.133 -6.82888 4.3044 GPRESSAVG: 4386000 -5.89829 36.1307 9.73617 35.5859 6.29572 -6.72457 10.1788 -6.62057 4.2742 TIMING: 4386000 CPU: 11546.9, 0.00261345/step Wall: 11546.9, 0.00261345/step, 4.07553 hours remaining, 211.269531 MB of memory in use. ENERGY: 4386000 592.6399 1831.7728 1861.3788 102.8400 -212520.5491 17989.1866 0.0000 0.0000 34564.6930 -155578.0381 299.2292 -190142.7311 -155485.9303 299.7263 -146.9208 -118.1329 563790.2330 1.5406 1.5572 PRESSURE: 4387000 -70.9708 -15.025 185.941 -15.0232 -81.2384 -203.547 185.94 -203.547 -67.6725 GPRESSURE: 4387000 -64.9621 28.2081 117.772 -9.70194 -74.3086 -245.289 203.577 -195.595 26.7734 PRESSAVG: 4387000 9.2613 15.4079 17.8241 15.4078 11.4227 -3.93491 17.8241 -3.9349 -11.591 GPRESSAVG: 4387000 9.10894 15.4453 17.955 15.4674 11.4761 -3.85235 17.9841 -3.75815 -11.3758 TIMING: 4387000 CPU: 11549.5, 0.00259866/step Wall: 11549.5, 0.00259866/step, 4.05175 hours remaining, 211.269531 MB of memory in use. ENERGY: 4387000 628.1666 1909.3570 1849.4997 111.8370 -212644.7062 17986.9809 0.0000 0.0000 34586.0943 -155572.7706 299.4145 -190158.8650 -155482.5821 299.1920 -73.2939 -37.4991 562550.0946 3.0310 3.0698 PRESSURE: 4388000 -188.938 174.032 -41.32 174.033 -242.757 -30.472 -41.3202 -30.474 176.995 GPRESSURE: 4388000 -98.04 168 36.6845 190.995 -244.856 -19.849 -27.3413 -17.3473 192.116 PRESSAVG: 4388000 16.3288 22.8787 -8.553 22.8787 1.59692 -4.58386 -8.55298 -4.58382 -24.9703 GPRESSAVG: 4388000 16.1836 22.5798 -8.84276 22.7948 1.43607 -4.70241 -8.19475 -4.74489 -24.7036 TIMING: 4388000 CPU: 11552.1, 0.00259819/step Wall: 11552.1, 0.00259819/step, 4.05028 hours remaining, 211.269531 MB of memory in use. ENERGY: 4388000 626.3562 1900.9722 1848.2050 102.1471 -212784.8638 18052.5123 0.0000 0.0000 34534.5928 -155720.0782 298.9686 -190254.6710 -155629.8223 299.1254 -84.9000 -50.2598 562673.8171 -2.3482 -2.3613 LDB: ============= START OF LOAD BALANCING ============== 11556.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11556.2 LDB: =============== DONE WITH MIGRATION ================ 11556.2 LDB: ============= START OF LOAD BALANCING ============== 11556.5 LDB: Largest compute 5797 load 0.025529 is 21.2% of average load 0.120272 LDB: Average compute 0.001363 is 1.1% of average load 0.120272 LDB: TIME 11556.5 LOAD: AVG 0.120272 MAX 0.168863 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 11556.5 LOAD: AVG 0.120272 MAX 0.168863 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 11556.5 LOAD: AVG 0.120272 MAX 0.168863 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11556.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11556.5 PRESSURE: 4389000 -264.085 -59.9546 31.8255 -59.9563 -134.014 9.54409 31.8262 9.54485 -108.957 GPRESSURE: 4389000 -215.097 8.36088 112.619 -27.0714 -81.6093 -9.11064 -9.7048 5.90796 -100.874 PRESSAVG: 4389000 32.3265 5.32173 57.5544 5.3217 -1.43628 0.570628 57.5544 0.570603 -9.82275 GPRESSAVG: 4389000 32.5602 5.54267 57.7647 5.48627 -1.27359 0.787436 57.5327 0.590789 -10.2048 TIMING: 4389000 CPU: 11554.7, 0.00260556/step Wall: 11554.7, 0.00260556/step, 4.06105 hours remaining, 212.097656 MB of memory in use. ENERGY: 4389000 641.4988 1914.6039 1853.9755 105.5161 -212580.1632 17877.8139 0.0000 0.0000 34634.3002 -155552.4547 299.8318 -190186.7549 -155450.0797 299.3534 -169.0188 -132.5269 563340.5274 7.0225 7.0273 PRESSURE: 4390000 -44.6943 -86.888 10.4121 -86.8878 -66.793 184.038 10.4112 184.038 -260.936 GPRESSURE: 4390000 12.4135 -46.4691 23.617 -124.202 -51.5041 175.74 -17.9216 196.226 -239.838 PRESSAVG: 4390000 21.5956 8.41453 -15.5178 8.41454 -5.69479 21.9163 -15.5178 21.9163 -13.2382 GPRESSAVG: 4390000 21.6573 8.2568 -15.3861 8.22915 -5.90114 21.9886 -15.6778 22.0595 -13.1016 TIMING: 4390000 CPU: 11557.3, 0.00259344/step Wall: 11557.3, 0.00259344/step, 4.04145 hours remaining, 212.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4390000 661.7531 1872.3541 1849.9938 100.6633 -212561.0974 17951.3979 0.0000 0.0000 34287.8956 -155837.0396 296.8329 -190124.9352 -155742.6455 299.1440 -124.1410 -92.9760 563287.5502 0.8875 0.8848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4390000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4390000 WRITING COORDINATES TO RESTART FILE AT STEP 4390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4391000 -271.15 -116.263 2.35624 -116.263 -27.9902 113.647 2.35734 113.646 -221.952 GPRESSURE: 4391000 -335.849 -140.293 -12.8428 -133.769 60.6752 74.2473 -40.6031 145.68 -147.835 PRESSAVG: 4391000 11.9589 -6.86801 -27.0192 -6.86805 16.8419 37.2156 -27.0192 37.2156 -10.1177 GPRESSAVG: 4391000 11.9078 -6.57463 -26.9411 -6.80957 16.5156 37.4029 -27.0598 37.1605 -10.1933 TIMING: 4391000 CPU: 11560, 0.00265351/step Wall: 11560, 0.00265351/step, 4.13431 hours remaining, 212.558594 MB of memory in use. ENERGY: 4391000 684.4414 1866.8541 1861.5874 107.3165 -213058.6255 18173.9566 0.0000 0.0000 34621.2922 -155743.1774 299.7192 -190364.4696 -155648.7183 298.6490 -173.6972 -141.0031 563450.6954 6.2277 6.0767 PRESSURE: 4392000 -120.465 13.5759 30.283 13.5767 -94.0055 -93.4741 30.2832 -93.4744 53.8378 GPRESSURE: 4392000 -115.485 -12.9086 41.8882 42.8641 -73.5467 -78.6395 43.9997 -144.715 132.414 PRESSAVG: 4392000 19.9576 5.23626 -8.15066 5.23628 -29.5874 44.4058 -8.15064 44.4058 8.7224 GPRESSAVG: 4392000 19.6008 5.12425 -8.34992 5.5536 -29.715 44.6074 -8.30856 44.1954 8.94846 TIMING: 4392000 CPU: 11562.6, 0.00260274/step Wall: 11562.6, 0.00260274/step, 4.0545 hours remaining, 212.699219 MB of memory in use. ENERGY: 4392000 662.2666 1913.3841 1854.1385 118.2767 -213102.8207 18205.0513 0.0000 0.0000 34619.3854 -155730.3180 299.7027 -190349.7034 -155636.7209 299.3669 -53.5442 -18.8726 562696.8258 -0.3025 -0.3886 LDB: ============= START OF LOAD BALANCING ============== 11566.7 LDB: ============== END OF LOAD BALANCING =============== 11566.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11566.7 LDB: ============= START OF LOAD BALANCING ============== 11567 LDB: Largest compute 5797 load 0.024177 is 20.1% of average load 0.120345 LDB: Average compute 0.001360 is 1.1% of average load 0.120345 LDB: TIME 11567 LOAD: AVG 0.120345 MAX 0.169149 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.238 MB LDB: TIME 11567 LOAD: AVG 0.120345 MAX 0.169149 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 11567 LOAD: AVG 0.120345 MAX 0.169149 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11567 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11567 PRESSURE: 4393000 158.581 -141.979 -135.406 -141.978 -43.5714 144.458 -135.405 144.459 165.744 GPRESSURE: 4393000 151.036 -121.664 -169.079 -128.64 61.2448 135.257 -189.297 140.955 167.068 PRESSAVG: 4393000 -38.7141 4.26992 -25.4942 4.26985 25.1139 19.0651 -25.4942 19.0651 -2.65095 GPRESSAVG: 4393000 -38.4737 3.79914 -25.5301 4.1778 25.2844 18.6321 -25.221 19.3119 -2.93261 TIMING: 4393000 CPU: 11565.2, 0.00261603/step Wall: 11565.2, 0.00261603/step, 4.07446 hours remaining, 211.332031 MB of memory in use. ENERGY: 4393000 662.2944 1932.1104 1868.4236 112.6318 -213736.0801 18514.9156 0.0000 0.0000 34524.5741 -156121.1302 298.8819 -190645.7043 -156027.4107 298.4592 93.5845 126.4496 559770.6257 -5.4170 -5.3740 PRESSURE: 4394000 58.3395 26.5317 147.471 26.5317 231.908 -176.984 147.473 -176.984 176.385 GPRESSURE: 4394000 71.0783 -57.8427 229.077 122.923 239.395 -216.882 57.5838 -150.182 260.362 PRESSAVG: 4394000 -21.2617 -6.9807 -30.7737 -6.98072 33.6127 28.3717 -30.7737 28.3717 8.34418 GPRESSAVG: 4394000 -21.19 -7.23764 -30.8203 -6.59308 33.4241 28.8046 -30.9048 28.1356 8.38402 TIMING: 4394000 CPU: 11567.8, 0.00259396/step Wall: 11567.8, 0.00259396/step, 4.03938 hours remaining, 211.332031 MB of memory in use. ENERGY: 4394000 641.7474 1912.6145 1839.7293 118.8773 -213483.8826 18613.1535 0.0000 0.0000 34802.9818 -155554.7788 301.2921 -190357.7606 -155464.8767 299.5469 155.5439 190.2783 562746.7359 6.8984 6.8727 PRESSURE: 4395000 34.0679 136.525 -81.1038 136.524 95.8818 78.5172 -81.1025 78.5177 243.431 GPRESSURE: 4395000 123.418 188.901 -23.091 132.43 84.1219 101.147 -74.5319 86.8025 267.851 PRESSAVG: 4395000 -5.41315 -38.6753 -30.0823 -38.6753 -11.6955 -12.1462 -30.0823 -12.1462 21.6992 GPRESSAVG: 4395000 -5.44067 -38.0594 -29.6331 -39.0108 -11.4378 -12.1121 -30.1884 -12.4435 21.5131 TIMING: 4395000 CPU: 11570.4, 0.00259596/step Wall: 11570.4, 0.00259596/step, 4.04177 hours remaining, 211.332031 MB of memory in use. ENERGY: 4395000 674.1712 1834.5611 1871.4055 109.0569 -213057.8670 18450.9874 0.0000 0.0000 35025.3089 -155092.3760 303.2168 -190117.6850 -154990.0117 300.1178 124.4601 158.4636 561813.5025 1.5302 1.5449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4395000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4395000 WRITING COORDINATES TO RESTART FILE AT STEP 4395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4396000 -239.598 29.6035 -82.4722 29.6034 -166.155 -61.1252 -82.471 -61.1251 111.325 GPRESSURE: 4396000 -174.509 61.0933 -105.503 108.101 -127.803 -129.229 -11.5852 32.263 103.655 PRESSAVG: 4396000 -45.6067 -23.9248 -12.9363 -23.9247 9.63376 -14.421 -12.9363 -14.421 51.4264 GPRESSAVG: 4396000 -45.9389 -24.2529 -13.3246 -24.1631 9.72629 -14.3157 -12.5079 -14.1418 51.4544 TIMING: 4396000 CPU: 11573, 0.00264229/step Wall: 11573, 0.00264229/step, 4.11317 hours remaining, 211.332031 MB of memory in use. ENERGY: 4396000 631.5697 1882.3566 1838.6238 110.6504 -212791.5537 17963.2605 0.0000 0.0000 34658.5350 -155706.5578 300.0416 -190365.0928 -155607.9751 300.1220 -98.1425 -66.2188 562286.0939 5.1512 5.0806 LDB: ============= START OF LOAD BALANCING ============== 11577.1 LDB: ============== END OF LOAD BALANCING =============== 11577.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11577.1 LDB: ============= START OF LOAD BALANCING ============== 11577.4 LDB: Largest compute 5797 load 0.023729 is 19.7% of average load 0.120412 LDB: Average compute 0.001363 is 1.1% of average load 0.120412 LDB: TIME 11577.4 LOAD: AVG 0.120412 MAX 0.165744 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 11577.4 LOAD: AVG 0.120412 MAX 0.165744 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 11577.4 LOAD: AVG 0.120412 MAX 0.165744 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 11577.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11577.4 PRESSURE: 4397000 -26.6182 -5.16506 53.724 -5.16361 6.34939 89.7745 53.7248 89.7743 -21.3663 GPRESSURE: 4397000 16.7115 73.2364 49.4633 -47.6658 -0.928479 102.241 10.0542 50.1933 24.5324 PRESSAVG: 4397000 -21.1083 15.8006 0.485095 15.8006 -0.267136 -26.9118 0.485114 -26.9118 26.8808 GPRESSAVG: 4397000 -20.7576 15.9255 0.715857 15.8787 -0.377301 -26.6808 0.0382731 -27.4278 26.9799 TIMING: 4397000 CPU: 11575.6, 0.00260945/step Wall: 11575.6, 0.00260945/step, 4.06132 hours remaining, 211.527344 MB of memory in use. ENERGY: 4397000 628.9649 1874.7669 1840.4137 106.9573 -213093.5305 18233.8728 0.0000 0.0000 34592.0942 -155816.4607 299.4664 -190408.5549 -155721.2756 299.0638 -13.8784 13.4385 564463.4474 1.8351 1.9483 PRESSURE: 4398000 -14.6216 -7.79434 -5.84259 -7.79453 -184.497 41.5925 -5.84257 41.5928 -18.7691 GPRESSURE: 4398000 34.2273 3.64721 -52.9148 26.8686 -225.576 46.8344 0.845326 -52.5664 81.1678 PRESSAVG: 4398000 0.803853 28.0316 -0.123214 28.0316 56.8443 -14.4518 -0.123229 -14.4518 -59.939 GPRESSAVG: 4398000 0.790977 27.7302 -0.0762829 28.0566 56.5052 -14.6478 -0.299187 -14.152 -59.9838 TIMING: 4398000 CPU: 11578.2, 0.00259558/step Wall: 11578.2, 0.00259558/step, 4.03901 hours remaining, 211.785156 MB of memory in use. ENERGY: 4398000 633.6170 1975.6107 1884.1076 106.9757 -212901.8226 18101.5601 0.0000 0.0000 34418.5812 -155781.3704 297.9643 -190199.9515 -155688.1440 299.1188 -72.6293 -36.7271 562561.4885 -0.7636 -0.8959 PRESSURE: 4399000 -327.496 -16.8159 49.9858 -16.8162 -312.954 -41.9166 49.9865 -41.917 103.623 GPRESSURE: 4399000 -306.373 -84.258 -24.0384 22.7691 -205.05 46.1592 108.016 14.9345 72.851 PRESSAVG: 4399000 -8.96105 1.25089 2.2965 1.25089 -7.68746 1.43332 2.29648 1.43329 23.7537 GPRESSAVG: 4399000 -9.46468 0.938546 1.78271 1.48253 -7.23615 1.30704 2.95354 1.61319 23.7461 TIMING: 4399000 CPU: 11580.8, 0.0025942/step Wall: 11580.8, 0.0025942/step, 4.03614 hours remaining, 211.785156 MB of memory in use. ENERGY: 4399000 649.5514 1917.0903 1815.8746 109.8765 -212678.0812 17765.6194 0.0000 0.0000 34822.7796 -155597.2893 301.4635 -190420.0689 -155503.1913 299.9436 -178.9423 -146.1905 559995.1214 2.3684 2.3484 PRESSURE: 4400000 145.188 -206.546 140.706 -206.546 231.256 46.5481 140.705 46.5477 153.243 GPRESSURE: 4400000 163.152 -156.579 8.67557 -180.979 256.698 80.58 121.796 137.37 225.361 PRESSAVG: 4400000 -17.1344 -15.8763 13.2629 -15.8763 -9.37069 -5.54249 13.2628 -5.54248 36.4404 GPRESSAVG: 4400000 -16.9433 -15.1467 13.4877 -15.8281 -9.55948 -5.52732 12.4973 -5.67555 36.2939 TIMING: 4400000 CPU: 11583.4, 0.00259961/step Wall: 11583.4, 0.00259961/step, 4.04384 hours remaining, 211.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4400000 644.8058 1879.8282 1803.5516 114.8311 -213217.3703 18411.3244 0.0000 0.0000 34800.8096 -155562.2196 301.2733 -190363.0291 -155458.3333 299.9331 176.5622 215.0700 560361.3324 3.3118 3.2637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4400000 WRITING COORDINATES TO RESTART FILE AT STEP 4400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11587.6 LDB: ============== END OF LOAD BALANCING =============== 11587.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11587.6 LDB: ============= START OF LOAD BALANCING ============== 11587.8 LDB: Largest compute 5797 load 0.023107 is 19.2% of average load 0.120298 LDB: Average compute 0.001359 is 1.1% of average load 0.120298 LDB: TIME 11587.8 LOAD: AVG 0.120298 MAX 0.168566 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 11587.8 LOAD: AVG 0.120298 MAX 0.168566 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: TIME 11587.8 LOAD: AVG 0.120298 MAX 0.168566 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: ============== END OF LOAD BALANCING =============== 11587.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11587.8 PRESSURE: 4401000 -70.6861 3.04402 -11.7244 3.04379 -324.195 -61.6862 -11.7244 -61.6868 -66.5668 GPRESSURE: 4401000 -35.4989 73.7632 26.0046 -82.9134 -309.713 -99.6269 -29.7627 -47.3677 -16.7051 PRESSAVG: 4401000 -20.9936 20.2552 32.0398 20.2552 3.86521 9.14629 32.0398 9.14627 9.92697 GPRESSAVG: 4401000 -20.7038 20.4337 32.007 19.6561 3.61915 9.27544 32.6471 9.26024 9.99582 TIMING: 4401000 CPU: 11586, 0.0026277/step Wall: 11586, 0.0026277/step, 4.08681 hours remaining, 210.554688 MB of memory in use. ENERGY: 4401000 665.1515 1821.6691 1837.8367 103.7186 -212402.4268 17857.6535 0.0000 0.0000 34406.7208 -155709.6766 297.8616 -190116.3974 -155615.4882 299.4031 -153.8160 -120.6389 562436.9097 -2.4005 -2.3629 PRESSURE: 4402000 -43.3303 -66.5907 82.2511 -66.5896 -186.023 -11.2909 82.2512 -11.291 -33.8069 GPRESSURE: 4402000 -24.8361 -59.685 41.113 -54.5523 -174.016 -20.0089 40.0583 48.5889 39.399 PRESSAVG: 4402000 4.73266 16.3591 30.909 16.3591 1.24366 19.2649 30.909 19.2649 -5.78123 GPRESSAVG: 4402000 4.61304 16.3809 31.1107 16.438 1.28675 19.0688 30.5402 19.1793 -5.97067 TIMING: 4402000 CPU: 11588.6, 0.00260084/step Wall: 11588.6, 0.00260084/step, 4.0443 hours remaining, 210.753906 MB of memory in use. ENERGY: 4402000 631.2291 1924.7882 1847.3858 112.1148 -212607.3719 17949.6959 0.0000 0.0000 34517.1858 -155624.9722 298.8179 -190142.1580 -155535.8788 299.4545 -87.7201 -53.1510 562600.5716 0.0650 -0.0236 PRESSURE: 4403000 -149.865 -54.1658 -70.0118 -54.1653 -372.982 5.56 -70.012 5.56049 -112.72 GPRESSURE: 4403000 -152.187 -98.4459 -63.2094 -3.75218 -305.07 41.499 -45.5279 7.2767 -84.7848 PRESSAVG: 4403000 -46.4871 -15.8076 -12.4045 -15.8076 34.1626 12.3824 -12.4045 12.3824 49.5606 GPRESSAVG: 4403000 -46.8528 -15.739 -12.6791 -15.8987 34.5624 12.5898 -12.3127 11.9513 49.5902 TIMING: 4403000 CPU: 11591.2, 0.00259338/step Wall: 11591.2, 0.00259338/step, 4.03199 hours remaining, 210.753906 MB of memory in use. ENERGY: 4403000 666.3915 1867.2408 1866.4380 99.7058 -212643.2734 18110.9213 0.0000 0.0000 34489.4551 -155543.1208 298.5779 -190032.5760 -155441.9068 299.6165 -211.8559 -180.6805 564683.8048 12.4120 12.4333 PRESSURE: 4404000 -191.693 147.405 -40.3402 147.404 -65.5838 145.838 -40.3399 145.838 73.3853 GPRESSURE: 4404000 -171.744 178.369 46.7186 -14.9453 -30.9065 156.893 -197.813 55.2917 107.904 PRESSAVG: 4404000 -11.8918 2.68896 -17.0235 2.68895 7.54442 -18.8368 -17.0235 -18.8368 3.85378 GPRESSAVG: 4404000 -11.7329 2.90418 -16.9885 2.99961 7.12849 -18.7639 -16.5768 -18.7089 3.98559 TIMING: 4404000 CPU: 11593.8, 0.00259538/step Wall: 11593.8, 0.00259538/step, 4.03438 hours remaining, 210.753906 MB of memory in use. ENERGY: 4404000 671.5589 1873.0375 1836.5658 115.0878 -212887.5895 18063.5473 0.0000 0.0000 34452.1948 -155875.5973 298.2553 -190327.7921 -155776.2302 299.6862 -61.2972 -31.5821 560226.4614 -0.1645 -0.2063 LDB: ============= START OF LOAD BALANCING ============== 11598 LDB: ============== END OF LOAD BALANCING =============== 11598 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11598 LDB: ============= START OF LOAD BALANCING ============== 11598.2 LDB: Largest compute 5797 load 0.023091 is 19.2% of average load 0.120376 LDB: Average compute 0.001363 is 1.1% of average load 0.120376 LDB: TIME 11598.2 LOAD: AVG 0.120376 MAX 0.166271 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 11598.2 LOAD: AVG 0.120376 MAX 0.166271 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 11598.2 LOAD: AVG 0.120376 MAX 0.166271 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 11598.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11598.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4405000 WRITING COORDINATES TO RESTART FILE AT STEP 4405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4405000 46.1922 -1.76125 80.8385 -1.76077 -257.492 -54.0759 80.839 -54.0766 67.7141 GPRESSURE: 4405000 83.9322 115.257 66.8738 -71.4148 -241.377 17.3253 36.6321 -33.1783 117.562 PRESSAVG: 4405000 -48.4198 9.91975 16.362 9.91973 -19.7412 -2.52709 16.362 -2.52711 74.469 GPRESSAVG: 4405000 -48.5565 9.90345 16.1276 9.98019 -19.6455 -2.5462 16.1694 -1.79491 74.7082 TIMING: 4405000 CPU: 11596.5, 0.00266065/step Wall: 11596.5, 0.00266065/step, 4.13509 hours remaining, 211.085938 MB of memory in use. ENERGY: 4405000 638.7931 1887.3472 1868.6935 113.5879 -213199.9855 18126.2604 0.0000 0.0000 34405.1008 -156160.2027 297.8476 -190565.3035 -156065.0687 298.2337 -47.8620 -13.2945 561899.8948 2.1027 2.1687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4405000 PRESSURE: 4406000 -43.6948 -48.392 -70.741 -48.3921 -55.185 53.922 -70.7402 53.9204 -7.16199 GPRESSURE: 4406000 16.7301 -120.222 -77.873 -4.4992 -39.204 -6.95432 0.961892 99.0004 18.2723 PRESSAVG: 4406000 7.5212 29.9537 -25.5202 29.9536 -56.9441 -5.16175 -25.5202 -5.16178 48.6303 GPRESSAVG: 4406000 7.43758 29.3774 -25.219 29.7247 -57.0828 -5.24243 -26.2991 -5.19406 48.6141 TIMING: 4406000 CPU: 11599.1, 0.00259749/step Wall: 11599.1, 0.00259749/step, 4.03621 hours remaining, 211.085938 MB of memory in use. ENERGY: 4406000 639.7959 1877.4852 1838.4775 108.1256 -212835.7471 18034.0492 0.0000 0.0000 34437.3312 -155900.4826 298.1266 -190337.8137 -155804.9390 298.2742 -35.3473 -1.4005 560829.7141 -0.2642 -0.3437 PRESSURE: 4407000 -186.28 -88.2914 -235.083 -88.2911 -199.583 -97.4306 -235.083 -97.4304 43.0124 GPRESSURE: 4407000 -141.324 -166.525 -154.325 -27.1849 -129.505 -14.3233 -285.798 -113.953 21.7936 PRESSAVG: 4407000 13.8153 -8.89804 7.14571 -8.89802 -19.8397 -4.73383 7.14568 -4.73381 14.3462 GPRESSAVG: 4407000 14.1162 -8.45613 7.46053 -8.49204 -20.136 -4.83654 7.46883 -4.74854 14.1953 TIMING: 4407000 CPU: 11601.7, 0.00258895/step Wall: 11601.7, 0.00258895/step, 4.02223 hours remaining, 211.085938 MB of memory in use. ENERGY: 4407000 627.7922 1896.1494 1866.8021 105.5326 -212523.8438 17947.0708 0.0000 0.0000 34608.9399 -155471.5568 299.6123 -190080.4967 -155375.2259 298.6578 -114.2834 -83.0119 562395.3196 2.7739 2.7252 PRESSURE: 4408000 68.3894 38.3334 207.069 38.3322 -44.9787 -272.048 207.069 -272.05 346.439 GPRESSURE: 4408000 82.7721 117.849 191.846 -59.4703 -47.8447 -282.218 247.481 -221.829 438.261 PRESSAVG: 4408000 1.94632 27.0521 -26.0406 27.0521 -19.4583 6.00662 -26.0407 6.00661 37.6154 GPRESSAVG: 4408000 1.88369 27.0034 -26.5248 26.8326 -19.122 5.76217 -26.0242 5.67382 37.5553 TIMING: 4408000 CPU: 11604.3, 0.00258852/step Wall: 11604.3, 0.00258852/step, 4.02084 hours remaining, 211.085938 MB of memory in use. ENERGY: 4408000 611.9521 1843.1696 1855.8499 108.6075 -213159.7795 18296.8703 0.0000 0.0000 34672.7153 -155770.6149 300.1644 -190443.3302 -155669.9375 299.6039 123.2831 157.7294 562033.1428 6.7011 6.7723 LDB: ============= START OF LOAD BALANCING ============== 11608.4 LDB: ============== END OF LOAD BALANCING =============== 11608.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11608.4 LDB: ============= START OF LOAD BALANCING ============== 11608.7 LDB: Largest compute 5797 load 0.024250 is 20.2% of average load 0.120206 LDB: Average compute 0.001365 is 1.1% of average load 0.120206 LDB: TIME 11608.7 LOAD: AVG 0.120206 MAX 0.165986 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 11608.7 LOAD: AVG 0.120206 MAX 0.165986 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: TIME 11608.7 LOAD: AVG 0.120206 MAX 0.165986 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: ============== END OF LOAD BALANCING =============== 11608.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11608.7 PRESSURE: 4409000 -96.3636 -34.748 -212.348 -34.7478 117.588 98.9099 -212.347 98.9101 -54.0233 GPRESSURE: 4409000 -19.9835 -115.194 -163.306 18.2826 102.838 113.929 -161.212 83.672 -14.0077 PRESSAVG: 4409000 6.59497 9.41505 -10.1684 9.41504 -29.1074 12.5426 -10.1684 12.5426 22.6535 GPRESSAVG: 4409000 6.59147 8.84083 -10.2625 9.73695 -29.0351 12.4958 -9.7145 12.7883 22.7282 TIMING: 4409000 CPU: 11606.9, 0.00260841/step Wall: 11606.9, 0.00260841/step, 4.05101 hours remaining, 210.757812 MB of memory in use. ENERGY: 4409000 642.0299 1871.8712 1882.6253 105.9411 -212962.3156 18115.3527 0.0000 0.0000 34468.5646 -155875.9308 298.3970 -190344.4954 -155780.2753 298.9877 -10.9328 22.9491 561283.0469 0.0470 0.0949 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4410000 WRITING COORDINATES TO RESTART FILE AT STEP 4410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4410000 37.2394 -25.7082 -79.2628 -25.7073 -170.158 194.469 -79.2629 194.47 -227.493 GPRESSURE: 4410000 63.5173 -9.55182 -105.455 -76.5617 -115.031 119.941 -64.2078 217.081 -217.692 PRESSAVG: 4410000 -3.58288 -5.97125 -16.2367 -5.97125 9.54512 2.56273 -16.2367 2.56273 -6.09117 GPRESSAVG: 4410000 -3.51622 -5.63092 -16.1534 -5.76739 9.29257 2.85893 -16.7002 2.24403 -6.05718 TIMING: 4410000 CPU: 11609.5, 0.0026234/step Wall: 11609.5, 0.0026234/step, 4.07355 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4410000 660.6562 1922.9021 1853.7609 101.1062 -213089.0343 18127.3728 0.0000 0.0000 34553.3676 -155869.8685 299.1312 -190423.2361 -155770.6791 298.4293 -120.1370 -89.7351 562385.1527 -0.0430 -0.0936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4410000 PRESSURE: 4411000 -265.891 -142.332 118.696 -142.332 -140.309 -38.7529 118.695 -38.7516 -50.9956 GPRESSURE: 4411000 -204.343 -105.693 118.824 -243.448 -111.282 28.6148 106.927 -45.2244 -49.713 PRESSAVG: 4411000 11.0467 -2.17554 -23.7205 -2.17551 -13.9073 -0.390912 -23.7205 -0.39088 15.4909 GPRESSAVG: 4411000 10.9117 -2.06723 -23.9012 -2.34309 -13.9129 -0.263313 -24.0142 -0.324173 15.794 TIMING: 4411000 CPU: 11612.1, 0.00259527/step Wall: 11612.1, 0.00259527/step, 4.02915 hours remaining, 210.757812 MB of memory in use. ENERGY: 4411000 648.6956 1892.7187 1847.6222 112.1985 -212398.3955 17814.6701 0.0000 0.0000 34357.2518 -155725.2388 297.4334 -190082.4906 -155640.2043 298.6563 -152.3986 -121.7792 561351.2875 4.2101 4.2643 PRESSURE: 4412000 -180.742 48.4955 -168.635 48.4946 -149.408 38.7523 -168.636 38.7544 98.8069 GPRESSURE: 4412000 -110.867 67.7827 -217.569 154.378 -78.8826 101.978 -103.921 -30.244 63.2662 PRESSAVG: 4412000 -19.8794 -28.6885 4.50034 -28.6885 12.3692 14.6273 4.50034 14.6274 8.7926 GPRESSAVG: 4412000 -19.8716 -28.6257 4.74593 -28.6003 12.6577 14.3174 4.73967 15.514 8.7583 TIMING: 4412000 CPU: 11614.7, 0.00259184/step Wall: 11614.7, 0.00259184/step, 4.02311 hours remaining, 210.757812 MB of memory in use. ENERGY: 4412000 636.7452 1857.3515 1865.8214 102.7245 -212568.5174 17953.3990 0.0000 0.0000 34797.1250 -155355.3509 301.2414 -190152.4759 -155259.5189 299.3643 -77.1142 -42.1611 560326.4994 0.4275 0.5148 LDB: ============= START OF LOAD BALANCING ============== 11618.8 LDB: ============== END OF LOAD BALANCING =============== 11618.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11618.8 LDB: ============= START OF LOAD BALANCING ============== 11619.1 LDB: Largest compute 5797 load 0.022736 is 18.9% of average load 0.120329 LDB: Average compute 0.001358 is 1.1% of average load 0.120329 LDB: TIME 11619.1 LOAD: AVG 0.120329 MAX 0.166734 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 11619.1 LOAD: AVG 0.120329 MAX 0.166734 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 11619.1 LOAD: AVG 0.120329 MAX 0.166734 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 11619.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11619.1 PRESSURE: 4413000 -218.312 -110.614 -71.0245 -110.614 152.72 33.1629 -71.0245 33.1628 -48.7758 GPRESSURE: 4413000 -211.583 -139.567 -68.4371 -126.737 192.861 111.497 2.58487 -36.257 0.628352 PRESSAVG: 4413000 1.17586 -19.7473 -20.9502 -19.7473 -4.42063 26.2536 -20.9503 26.2536 1.11427 GPRESSAVG: 4413000 1.01353 -19.4724 -20.9334 -20.293 -4.27925 26.4353 -20.995 26.2347 1.15577 TIMING: 4413000 CPU: 11617.3, 0.00260837/step Wall: 11617.3, 0.00260837/step, 4.04804 hours remaining, 211.906250 MB of memory in use. ENERGY: 4413000 680.3594 1827.5982 1858.1568 109.1731 -213185.2629 18275.0054 0.0000 0.0000 34672.1978 -155762.7722 300.1599 -190434.9699 -155677.8346 299.8310 -38.1226 -6.0315 562103.3310 -0.7102 -0.7033 PRESSURE: 4414000 155.734 26.9001 43.0377 26.8994 88.3997 118.97 43.0384 118.969 183.159 GPRESSURE: 4414000 189.142 1.32177 34.9604 70.8959 134.885 116.316 -33.1816 86.3982 197.542 PRESSAVG: 4414000 -22.68 9.47403 -6.88449 9.474 1.85079 2.56989 -6.88447 2.56987 8.33406 GPRESSAVG: 4414000 -22.7174 9.03205 -7.17958 10.115 1.91322 2.6234 -6.67768 2.56827 8.22741 TIMING: 4414000 CPU: 11619.9, 0.00260444/step Wall: 11619.9, 0.00260444/step, 4.04122 hours remaining, 212.109375 MB of memory in use. ENERGY: 4414000 628.2277 1844.4141 1868.6003 126.8220 -213339.1907 18557.5723 0.0000 0.0000 34448.2870 -155865.2673 298.2215 -190313.5543 -155774.4991 299.3356 142.4308 173.8562 561612.5165 -4.1651 -4.1923 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4415000 WRITING COORDINATES TO RESTART FILE AT STEP 4415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4415000 -62.5666 82.6574 77.7703 82.6576 -184.135 57.109 77.7707 57.1106 -66.1368 GPRESSURE: 4415000 -46.2716 198.935 41.2604 58.7536 -132.683 46.5048 38.8163 107.43 -37.0269 PRESSAVG: 4415000 -13.6828 28.5141 -1.38823 28.5141 17.2911 13.108 -1.38825 13.108 -8.05558 GPRESSAVG: 4415000 -13.6288 29.0381 -1.54144 28.1143 17.3002 12.7555 -1.28024 13.0281 -8.18176 TIMING: 4415000 CPU: 11622.9, 0.00296821/step Wall: 11622.9, 0.00296821/step, 4.60485 hours remaining, 212.234375 MB of memory in use. ENERGY: 4415000 648.6256 1807.1337 1847.3795 123.6031 -212905.9598 18046.1020 0.0000 0.0000 34764.3169 -155668.7990 300.9574 -190433.1159 -155571.4750 299.1000 -104.2794 -71.9937 563199.4795 -1.4824 -1.5034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4415000 PRESSURE: 4416000 -109.304 -60.2076 86.3552 -60.2083 -194.591 144.364 86.3546 144.362 41.0362 GPRESSURE: 4416000 -128.319 -65.251 35.8113 -67.0767 -152.184 143.66 13.2505 160.122 117.075 PRESSAVG: 4416000 -23.5304 -0.254363 -28.0713 -0.254367 15.7573 24.3529 -28.0713 24.3529 10.5953 GPRESSAVG: 4416000 -23.603 -0.77084 -27.5077 0.204901 15.9434 24.5059 -28.3676 24.5802 10.501 TIMING: 4416000 CPU: 11625.5, 0.00260561/step Wall: 11625.5, 0.00260561/step, 4.04159 hours remaining, 212.234375 MB of memory in use. ENERGY: 4416000 630.7132 1895.9222 1848.0026 98.7490 -212752.1501 18137.7392 0.0000 0.0000 34469.8216 -155671.2023 298.4079 -190141.0239 -155578.4464 299.2913 -87.6196 -54.4757 562917.9296 0.9407 0.9471 LDB: ============= START OF LOAD BALANCING ============== 11629.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11629.6 LDB: =============== DONE WITH MIGRATION ================ 11629.6 LDB: ============= START OF LOAD BALANCING ============== 11629.9 LDB: Largest compute 5797 load 0.023263 is 19.3% of average load 0.120240 LDB: Average compute 0.001358 is 1.1% of average load 0.120240 LDB: TIME 11629.9 LOAD: AVG 0.12024 MAX 0.167043 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 11629.9 LOAD: AVG 0.12024 MAX 0.167043 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: TIME 11629.9 LOAD: AVG 0.12024 MAX 0.167043 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: ============== END OF LOAD BALANCING =============== 11629.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11629.9 PRESSURE: 4417000 -114.824 -87.9015 141.252 -87.9005 -55.9716 226.664 141.253 226.663 -343.003 GPRESSURE: 4417000 -104.878 -6.3713 220.16 -147.755 -16.9812 127.545 121.437 178.1 -286.885 PRESSAVG: 4417000 -3.82514 7.20827 3.73453 7.20828 -12.8373 27.124 3.73455 27.124 43.7739 GPRESSAVG: 4417000 -3.52328 7.56073 3.74745 6.93562 -13.1135 26.65 3.5023 27.173 43.8385 TIMING: 4417000 CPU: 11628.1, 0.00261634/step Wall: 11628.1, 0.00261634/step, 4.0575 hours remaining, 210.554688 MB of memory in use. ENERGY: 4417000 629.4910 1869.1777 1859.0063 106.0872 -212867.4246 18083.9877 0.0000 0.0000 34794.7208 -155524.9537 301.2206 -190319.6746 -155427.8392 299.5469 -171.2662 -136.2480 564325.1981 9.0372 9.0672 PRESSURE: 4418000 -13.2219 82.1239 -93.1376 82.1242 -296.559 -115.973 -93.1362 -115.974 32.4896 GPRESSURE: 4418000 -14.4674 62.5079 -1.86336 82.5084 -292.681 -204.01 -146.586 -81.4771 119.89 PRESSAVG: 4418000 1.71391 19.8076 8.40462 19.8076 -29.0537 19.4156 8.40463 19.4156 29.4736 GPRESSAVG: 4418000 1.73172 19.8607 8.58851 19.5151 -29.1075 19.4882 8.38385 19.5235 29.4453 TIMING: 4418000 CPU: 11630.7, 0.00259677/step Wall: 11630.7, 0.00259677/step, 4.02644 hours remaining, 210.554688 MB of memory in use. ENERGY: 4418000 667.4825 1933.1953 1870.3033 129.7548 -213323.7822 18443.2132 0.0000 0.0000 34560.3550 -155719.4780 299.1916 -190279.8330 -155619.3540 299.4460 -92.4303 -62.4196 563689.3006 0.7113 0.6898 PRESSURE: 4419000 -68.1012 -63.7722 -6.39151 -63.7722 -459.017 121.754 -6.39036 121.754 25.868 GPRESSURE: 4419000 -52.4478 -53.0289 1.71277 -117.404 -428.051 130.925 64.5388 133.064 75.6595 PRESSAVG: 4419000 2.05945 -29.2322 -19.8291 -29.2322 -0.055223 11.5162 -19.8292 11.5162 1.26845 GPRESSAVG: 4419000 2.26051 -29.2244 -19.8101 -29.03 -0.224901 11.6939 -19.6608 11.3332 1.39416 TIMING: 4419000 CPU: 11633.3, 0.00260814/step Wall: 11633.3, 0.00260814/step, 4.04335 hours remaining, 210.554688 MB of memory in use. ENERGY: 4419000 660.3292 1868.8147 1856.7218 106.3667 -212687.8739 17811.7818 0.0000 0.0000 34745.7365 -155638.1232 300.7965 -190383.8597 -155540.6632 298.9965 -167.0835 -134.9466 562629.9491 1.0909 1.1433 PRESSURE: 4420000 179.641 22.4065 -36.1039 22.4076 194.172 -56.3693 -36.1047 -56.3678 91.9234 GPRESSURE: 4420000 192.834 88.3657 4.42219 59.7769 274.632 -28.8 27.6124 -41.8864 103.387 PRESSAVG: 4420000 -35.1926 -3.51976 -21.0856 -3.51975 -5.74494 -3.56984 -21.0856 -3.56985 33.8021 GPRESSAVG: 4420000 -35.0146 -3.65141 -21.3411 -3.33243 -5.36398 -3.97641 -21.074 -3.38682 33.3601 TIMING: 4420000 CPU: 11635.9, 0.00260721/step Wall: 11635.9, 0.00260721/step, 4.04117 hours remaining, 210.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4420000 613.4018 1874.2307 1844.9931 105.1146 -213163.3322 18476.9519 0.0000 0.0000 34736.6073 -155512.0327 300.7175 -190248.6400 -155420.9424 299.7055 155.2454 190.2845 562089.9976 -2.3785 -2.3395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4420000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4420000 WRITING COORDINATES TO RESTART FILE AT STEP 4420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11640.2 LDB: ============== END OF LOAD BALANCING =============== 11640.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11640.2 LDB: ============= START OF LOAD BALANCING ============== 11640.5 LDB: Largest compute 5797 load 0.023442 is 19.5% of average load 0.120393 LDB: Average compute 0.001355 is 1.1% of average load 0.120393 LDB: TIME 11640.5 LOAD: AVG 0.120393 MAX 0.166198 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 11640.5 LOAD: AVG 0.120393 MAX 0.166198 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 11640.5 LOAD: AVG 0.120393 MAX 0.166198 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: ============== END OF LOAD BALANCING =============== 11640.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11640.5 PRESSURE: 4421000 -164.536 157.614 -101.491 157.614 -25.2058 52.5073 -101.491 52.5073 -103.833 GPRESSURE: 4421000 -164.976 35.7771 -81.4737 238.531 27.3375 63.5425 -84.326 5.60203 -36.6611 PRESSAVG: 4421000 2.67261 6.61411 2.40155 6.61412 -8.71634 4.06064 2.40157 4.06072 -0.850491 GPRESSAVG: 4421000 2.46218 6.65981 2.59855 6.36361 -8.55752 4.73579 1.95976 3.86296 -0.949109 TIMING: 4421000 CPU: 11638.7, 0.00276707/step Wall: 11638.7, 0.00276707/step, 4.28819 hours remaining, 210.539062 MB of memory in use. ENERGY: 4421000 607.7357 1861.9746 1837.4306 109.2293 -212516.2898 17931.7323 0.0000 0.0000 34603.0421 -155565.1452 299.5612 -190168.1873 -155463.7811 299.4768 -97.8581 -58.1000 563354.3836 -2.2981 -2.3482 PRESSURE: 4422000 -153.554 -69.7287 -135.704 -69.7298 -52.2241 52.4318 -135.704 52.4322 -94.7726 GPRESSURE: 4422000 -200.888 -74.9932 -85.0142 -88.5568 28.5248 87.345 -56.4663 53.5349 -35.6048 PRESSAVG: 4422000 -9.36081 -15.9709 16.0233 -15.9709 43.6856 10.2269 16.0233 10.227 -21.0833 GPRESSAVG: 4422000 -9.50421 -16.3227 16.3665 -15.783 43.8651 10.1097 16.3138 10.2223 -21.1784 TIMING: 4422000 CPU: 11641.2, 0.00258898/step Wall: 11641.2, 0.00258899/step, 4.01149 hours remaining, 210.738281 MB of memory in use. ENERGY: 4422000 633.4546 1866.0825 1862.4245 113.3432 -212446.5241 17932.0488 0.0000 0.0000 34587.2893 -155451.8811 299.4248 -190039.1704 -155357.9542 299.9827 -100.1835 -69.3227 562568.4768 4.4138 4.3942 PRESSURE: 4423000 1.75828 -47.9239 43.58 -47.9244 -44.0927 28.9557 43.5815 28.9572 -46.4974 GPRESSURE: 4423000 34.7203 -40.4578 13.8105 -61.7397 -14.9823 42.7677 76.6308 12.9661 -10.9098 PRESSAVG: 4423000 10.1229 21.5682 -6.62599 21.5682 55.6881 -7.08787 -6.62594 -7.08789 -43.6874 GPRESSAVG: 4423000 10.3231 21.9629 -6.51545 21.3826 55.3574 -7.33002 -6.75904 -7.07079 -43.4939 TIMING: 4423000 CPU: 11643.8, 0.00259639/step Wall: 11643.8, 0.00259639/step, 4.02225 hours remaining, 210.738281 MB of memory in use. ENERGY: 4423000 667.9718 1948.1453 1849.8565 109.0811 -212793.8479 18112.0009 0.0000 0.0000 34536.0662 -155570.7260 298.9814 -190106.7922 -155481.6142 299.5215 -29.6106 2.9428 562662.8925 7.3745 7.3955 PRESSURE: 4424000 -159.147 230.138 -82.6175 230.139 236.841 84.5175 -82.6176 84.5191 -151.169 GPRESSURE: 4424000 -90.9738 214.37 -155.201 223.52 260.207 149.924 -21.4932 71.2557 -146.926 PRESSAVG: 4424000 -9.5396 8.01732 -5.40784 8.01732 20.0441 4.7397 -5.40784 4.73964 -44.5428 GPRESSAVG: 4424000 -9.62273 7.52103 -5.68577 8.38229 19.9426 5.04399 -5.20089 4.66279 -44.4854 TIMING: 4424000 CPU: 11646.4, 0.00259286/step Wall: 11646.4, 0.00259286/step, 4.01605 hours remaining, 210.738281 MB of memory in use. ENERGY: 4424000 629.0742 1936.6545 1883.5816 99.7501 -212976.2663 18098.0401 0.0000 0.0000 34869.8090 -155459.3568 301.8706 -190329.1659 -155368.2590 299.9539 -24.4917 7.4357 561542.6522 -11.3461 -11.3885 LDB: ============= START OF LOAD BALANCING ============== 11650.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11650.6 LDB: =============== DONE WITH MIGRATION ================ 11650.6 LDB: ============= START OF LOAD BALANCING ============== 11650.8 LDB: Largest compute 5797 load 0.022904 is 19.0% of average load 0.120287 LDB: Average compute 0.001356 is 1.1% of average load 0.120287 LDB: TIME 11650.8 LOAD: AVG 0.120287 MAX 0.165073 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.41 MB LDB: TIME 11650.8 LOAD: AVG 0.120287 MAX 0.165073 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: TIME 11650.8 LOAD: AVG 0.120287 MAX 0.165073 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11650.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11650.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4425000 WRITING COORDINATES TO RESTART FILE AT STEP 4425000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4425000 -151.071 -76.4127 1.6586 -76.4131 5.14656 -31.8728 1.6595 -31.8723 125.181 GPRESSURE: 4425000 -125.236 -12.7115 -27.0067 -142.255 45.2165 -17.4361 58.1141 6.78075 159.831 PRESSAVG: 4425000 10.8919 -0.880049 -10.8691 -0.880041 4.68401 -7.97941 -10.8691 -7.97942 -10.1361 GPRESSAVG: 4425000 10.7074 -0.281222 -11.0303 -1.46205 5.01181 -8.14941 -10.1641 -8.03829 -10.2798 TIMING: 4425000 CPU: 11649.1, 0.00264381/step Wall: 11649.1, 0.00264381/step, 4.09424 hours remaining, 212.484375 MB of memory in use. ENERGY: 4425000 595.4623 1842.5047 1851.6104 108.2060 -212861.5559 18332.3853 0.0000 0.0000 34681.7422 -155449.6449 300.2425 -190131.3871 -155359.7176 300.3014 -6.9143 26.6038 564134.5452 1.8133 1.8131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4425000 WRITING VELOCITIES TO RESTART FILE AT STEP 4425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4426000 -49.2113 -21.6449 143.398 -21.6446 103.303 113.905 143.398 113.904 -249.019 GPRESSURE: 4426000 11.1866 -20.8634 120.656 12.6711 124.992 75.3326 158.578 207.484 -222.139 PRESSAVG: 4426000 18.0469 -10.5652 -4.95131 -10.5652 -14.3757 37.9379 -4.95131 37.9379 -3.6721 GPRESSAVG: 4426000 18.118 -10.6762 -4.9172 -10.5571 -14.6007 38.0269 -5.6416 38.0361 -3.47262 TIMING: 4426000 CPU: 11651.7, 0.00261277/step Wall: 11651.7, 0.00261277/step, 4.04544 hours remaining, 212.484375 MB of memory in use. ENERGY: 4426000 634.3766 1872.3466 1852.2344 116.0385 -212637.9107 18196.8278 0.0000 0.0000 34795.6877 -155170.3990 301.2289 -189966.0867 -155071.5940 299.8256 -64.9755 -28.6537 563901.7476 -0.0003 0.0149 PRESSURE: 4427000 -285.882 -119.992 41.5009 -119.99 -7.63835 -140.362 41.501 -140.362 -155.744 GPRESSURE: 4427000 -186.878 -130.076 36.8775 -108.879 -28.4052 -86.0752 87.967 -77.6182 -136.427 PRESSAVG: 4427000 -0.205524 22.8726 -11.2101 22.8725 37.4031 -6.12923 -11.2101 -6.12924 -25.7565 GPRESSAVG: 4427000 -0.0433603 22.7012 -11.0092 22.7483 37.445 -5.82203 -11.2788 -6.1485 -26.1158 TIMING: 4427000 CPU: 11654.3, 0.00260539/step Wall: 11654.3, 0.00260539/step, 4.03329 hours remaining, 212.484375 MB of memory in use. ENERGY: 4427000 635.6479 1889.0418 1860.1099 111.1925 -212741.6593 18089.9128 0.0000 0.0000 34774.8647 -155380.8896 301.0487 -190155.7543 -155281.7193 300.2820 -149.7547 -117.2369 564074.2811 3.8137 3.7620 PRESSURE: 4428000 316.571 -45.754 -47.7351 -45.7543 -11.7394 -16.0836 -47.7345 -16.0834 40.8631 GPRESSURE: 4428000 330.874 -69.9091 -37.3142 -63.329 44.3375 -6.3776 -139.822 -2.42134 67.6372 PRESSAVG: 4428000 17.2331 7.5553 15.6581 7.55532 -25.3034 5.16317 15.6581 5.16316 7.74442 GPRESSAVG: 4428000 17.3413 7.63241 15.1245 7.46198 -25.3517 4.66215 15.9905 5.24726 7.8194 TIMING: 4428000 CPU: 11656.9, 0.00260479/step Wall: 11656.9, 0.00260479/step, 4.03164 hours remaining, 212.484375 MB of memory in use. ENERGY: 4428000 636.3984 1928.4049 1855.8853 108.4124 -213055.9109 18393.2514 0.0000 0.0000 34751.8841 -155381.6744 300.8497 -190133.5585 -155282.8888 299.5402 115.2316 147.6164 562345.9242 -0.1086 -0.0637 LDB: ============= START OF LOAD BALANCING ============== 11661 LDB: ============== END OF LOAD BALANCING =============== 11661 LDB: =============== DONE WITH MIGRATION ================ 11661 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11661.3 LDB: Largest compute 5798 load 0.023192 is 19.3% of average load 0.120284 LDB: Average compute 0.001358 is 1.1% of average load 0.120284 LDB: TIME 11661.3 LOAD: AVG 0.120284 MAX 0.168317 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.797 MB LDB: TIME 11661.3 LOAD: AVG 0.120284 MAX 0.168317 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: TIME 11661.3 LOAD: AVG 0.120284 MAX 0.168317 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11661.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11661.3 PRESSURE: 4429000 -193.755 4.30695 -30.2372 4.30745 -65.8969 132.049 -30.2374 132.052 -352.143 GPRESSURE: 4429000 -111.181 57.569 97.3863 13.2775 -61.7789 42.3468 -103.767 139.423 -341.214 PRESSAVG: 4429000 28.0539 -9.74133 6.08726 -9.74133 -41.0513 -11.5753 6.08724 -11.5754 9.43473 GPRESSAVG: 4429000 28.1871 -10.2149 6.00912 -9.83377 -40.9644 -11.5516 6.34433 -11.411 9.52173 TIMING: 4429000 CPU: 11659.5, 0.00261527/step Wall: 11659.5, 0.00261527/step, 4.04714 hours remaining, 211.566406 MB of memory in use. ENERGY: 4429000 630.6765 1890.8756 1842.6529 113.5484 -212434.9244 17879.3734 0.0000 0.0000 34784.4636 -155293.3341 301.1318 -190077.7977 -155196.8849 300.5779 -203.9316 -171.3916 563397.4397 -1.1876 -1.0852 PRESSURE: 4430000 106.745 -153.632 -9.34804 -153.631 115.427 -81.7972 -9.35003 -81.7953 2.75091 GPRESSURE: 4430000 133.996 -102.643 93.4793 -193.546 147.421 -95.4479 9.94942 -129.932 56.6042 PRESSAVG: 4430000 10.8667 -13.35 6.05122 -13.3501 28.6523 4.61094 6.05123 4.61096 -26.2114 GPRESSAVG: 4430000 10.878 -13.0596 6.10273 -13.278 28.7651 4.67503 5.90598 4.47581 -26.0953 TIMING: 4430000 CPU: 11662.1, 0.00260076/step Wall: 11662.1, 0.00260076/step, 4.02396 hours remaining, 211.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4430000 630.6769 1847.4048 1872.2348 108.8421 -212741.7449 18264.3498 0.0000 0.0000 34744.2434 -155273.9931 300.7836 -190018.2365 -155177.1894 299.8041 74.9741 112.6737 561106.0043 4.4359 4.5159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4430000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4430000 WRITING COORDINATES TO RESTART FILE AT STEP 4430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4431000 93.7236 -60.0661 147.371 -60.0659 215.01 -47.1133 147.369 -47.1144 428.215 GPRESSURE: 4431000 155.859 -53.2609 153.925 -152.217 230.733 0.621219 170.351 -56.98 445.877 PRESSAVG: 4431000 -27.7831 -14.2487 -0.739427 -14.2486 24.469 -13.875 -0.739449 -13.875 13.2888 GPRESSAVG: 4431000 -27.6222 -14.4782 -0.419825 -13.8693 24.1108 -13.8645 -1.07987 -14.0896 13.2917 TIMING: 4431000 CPU: 11664.7, 0.00260557/step Wall: 11664.7, 0.00260557/step, 4.03067 hours remaining, 211.820312 MB of memory in use. ENERGY: 4431000 623.2294 1895.2554 1890.1422 109.8652 -213146.6524 18627.4406 0.0000 0.0000 34813.6449 -155187.0746 301.3844 -190000.7195 -155092.7074 300.0444 245.6497 277.4900 563845.2054 3.3249 3.2601 PRESSURE: 4432000 -211.843 43.4461 63.451 43.4452 -20.8364 -97.2452 63.4512 -97.2459 -158.116 GPRESSURE: 4432000 -129.869 -42.9278 104.427 44.8294 21.3917 -147.607 27.1216 -81.1567 -175.315 PRESSAVG: 4432000 20.1794 -1.96465 39.5781 -1.96459 -28.4867 12.6293 39.5781 12.6293 -0.0587868 GPRESSAVG: 4432000 20.0634 -1.83854 39.3687 -1.8821 -28.1741 12.2869 39.1233 12.7705 -0.101768 TIMING: 4432000 CPU: 11667.3, 0.00260537/step Wall: 11667.3, 0.00260537/step, 4.02964 hours remaining, 211.820312 MB of memory in use. ENERGY: 4432000 641.0779 1942.5981 1890.8117 116.6660 -212529.6726 17954.8946 0.0000 0.0000 34813.2338 -155170.3905 301.3808 -189983.6243 -155077.8567 300.9131 -130.2649 -94.5975 563575.2279 -2.7887 -2.7375 LDB: ============= START OF LOAD BALANCING ============== 11671.5 LDB: ============== END OF LOAD BALANCING =============== 11671.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11671.5 LDB: ============= START OF LOAD BALANCING ============== 11671.7 LDB: Largest compute 5798 load 0.022873 is 19.0% of average load 0.120328 LDB: Average compute 0.001353 is 1.1% of average load 0.120328 LDB: TIME 11671.7 LOAD: AVG 0.120328 MAX 0.165798 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 11671.7 LOAD: AVG 0.120328 MAX 0.165798 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: TIME 11671.7 LOAD: AVG 0.120328 MAX 0.165798 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11671.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11671.7 PRESSURE: 4433000 -32.4328 -8.90475 -31.8612 -8.90564 80.5646 -80.0342 -31.8611 -80.0326 -8.69597 GPRESSURE: 4433000 -26.3969 33.7653 -34.3882 -27.7866 117.134 -136.026 4.90168 -110.909 53.0352 PRESSAVG: 4433000 -16.5155 -26.1542 -1.93386 -26.1543 22.3224 -23.7524 -1.93392 -23.7524 -13.0721 GPRESSAVG: 4433000 -16.4415 -26.2169 -2.08931 -26.3373 22.2541 -23.7279 -1.7928 -23.5806 -12.8809 TIMING: 4433000 CPU: 11669.9, 0.00261711/step Wall: 11669.9, 0.00261711/step, 4.04707 hours remaining, 211.835938 MB of memory in use. ENERGY: 4433000 650.1411 1926.9550 1854.5524 103.3087 -212785.0969 18157.3139 0.0000 0.0000 34823.5750 -155269.2508 301.4704 -190092.8257 -155176.8848 300.7148 13.1453 47.9241 561422.0993 -2.4217 -2.3561 PRESSURE: 4434000 166.699 61.1063 18.4203 61.105 -251.069 46.6385 18.4196 46.6381 -247.473 GPRESSURE: 4434000 214.886 80.1554 95.0019 83.7877 -256.552 -33.8431 29.0369 121.076 -188.563 PRESSAVG: 4434000 7.17645 -5.60459 6.80071 -5.60459 -13.8671 3.74883 6.8007 3.7489 16.0397 GPRESSAVG: 4434000 7.07912 -5.62359 7.16825 -5.80964 -13.9339 3.88414 6.85059 3.60401 16.1791 TIMING: 4434000 CPU: 11672.6, 0.00260627/step Wall: 11672.6, 0.00260627/step, 4.02959 hours remaining, 212.035156 MB of memory in use. ENERGY: 4434000 655.9349 1924.3028 1839.9614 97.4619 -212284.6298 17932.3064 0.0000 0.0000 34508.8534 -155325.8089 298.7458 -189834.6623 -155232.4297 300.1621 -110.6142 -76.7429 564001.8045 3.1163 3.1081 PRESSURE: 4435000 -261.496 -125.397 -5.1286 -125.398 -8.40925 121.616 -5.12948 121.616 -192.552 GPRESSURE: 4435000 -262.727 -93.5869 10.3141 -116.013 -4.3712 142.966 -93.2417 130.758 -88.7275 PRESSAVG: 4435000 -0.944224 9.69816 -9.36287 9.69819 4.37946 10.7712 -9.36284 10.7712 -5.18454 GPRESSAVG: 4435000 -0.956236 9.67561 -9.37484 9.73705 4.27795 11.3519 -9.09438 10.4273 -5.30649 TIMING: 4435000 CPU: 11675.2, 0.00260116/step Wall: 11675.2, 0.00260116/step, 4.02096 hours remaining, 212.035156 MB of memory in use. ENERGY: 4435000 665.0133 1868.3687 1858.6430 113.8850 -212913.1837 18226.2866 0.0000 0.0000 34612.4429 -155568.5441 299.6426 -190180.9871 -155469.7980 300.0555 -154.1522 -118.6084 562948.0662 -0.5831 -0.6616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4435000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4435000 WRITING COORDINATES TO RESTART FILE AT STEP 4435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4436000 -322.162 41.4518 76.8328 41.4517 -41.8057 -86.7723 76.833 -86.7718 -87.4946 GPRESSURE: 4436000 -276.145 11.3162 83.2069 128.609 -48.3841 -73.9393 100.673 -128.775 -25.5292 PRESSAVG: 4436000 19.5599 -29.4725 10.5608 -29.4726 31.5284 -16.9155 10.5607 -16.9155 -44.6643 GPRESSAVG: 4436000 19.4564 -29.716 10.4441 -29.3167 31.6215 -16.9742 10.3319 -16.9293 -44.6294 TIMING: 4436000 CPU: 11677.8, 0.00265559/step Wall: 11677.8, 0.00265559/step, 4.10437 hours remaining, 212.035156 MB of memory in use. ENERGY: 4436000 690.7094 1858.6067 1875.2645 106.7085 -212444.1817 18009.8675 0.0000 0.0000 34594.1271 -155308.8978 299.4840 -189903.0250 -155208.8062 300.3302 -150.4873 -116.6862 562544.5806 2.1413 2.1495 LDB: ============= START OF LOAD BALANCING ============== 11681.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11681.9 LDB: =============== DONE WITH MIGRATION ================ 11681.9 LDB: ============= START OF LOAD BALANCING ============== 11682.2 LDB: Largest compute 5797 load 0.022108 is 18.4% of average load 0.120309 LDB: Average compute 0.001364 is 1.1% of average load 0.120309 LDB: TIME 11682.2 LOAD: AVG 0.120309 MAX 0.165903 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 11682.2 LOAD: AVG 0.120309 MAX 0.165903 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.109 MB LDB: TIME 11682.2 LOAD: AVG 0.120309 MAX 0.165903 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.109 MB LDB: ============== END OF LOAD BALANCING =============== 11682.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11682.2 PRESSURE: 4437000 -111.125 -4.65405 55.5179 -4.65385 -27.1067 142.223 55.5177 142.224 -18.4618 GPRESSURE: 4437000 -62.8226 -21.4891 88.972 20.2161 -19.2215 161.382 0.643032 95.6123 15.4738 PRESSAVG: 4437000 20.8684 -18.3212 -6.69371 -18.3212 18.1273 -36.9358 -6.69374 -36.9357 -50.0498 GPRESSAVG: 4437000 20.9717 -17.6619 -7.02765 -18.5725 18.2034 -37.5088 -6.80513 -36.6275 -50.2723 TIMING: 4437000 CPU: 11680.4, 0.00260458/step Wall: 11680.4, 0.00260458/step, 4.0248 hours remaining, 210.757812 MB of memory in use. ENERGY: 4437000 684.3704 1979.6758 1850.6251 114.9624 -212942.6114 18072.2108 0.0000 0.0000 34982.5784 -155258.1887 302.8469 -190240.7671 -155168.9144 300.5291 -52.2311 -22.1901 563378.0727 -3.6847 -3.6991 PRESSURE: 4438000 220.099 -60.6247 135.745 -60.624 -247.41 -70.8902 135.745 -70.8894 -238.789 GPRESSURE: 4438000 189.127 -48.4415 101.321 -79.9141 -139.959 -82.0176 190.097 -81.3258 -214.087 PRESSAVG: 4438000 5.40949 27.3036 5.0562 27.3036 22.5833 29.6467 5.05623 29.6467 -35.3672 GPRESSAVG: 4438000 5.22797 26.5701 5.21544 27.7532 22.6262 29.4864 5.22534 29.6068 -35.3033 TIMING: 4438000 CPU: 11683, 0.00258912/step Wall: 11683, 0.00258912/step, 4.00018 hours remaining, 211.015625 MB of memory in use. ENERGY: 4438000 672.5307 1909.8736 1851.9366 121.6153 -212283.8537 17959.2804 0.0000 0.0000 34316.4036 -155452.2135 297.0797 -189768.6171 -155355.9449 300.4838 -88.6997 -54.9729 563498.3812 -2.4581 -2.4831 PRESSURE: 4439000 -66.3014 134.423 -8.69238 134.423 52.9374 -29.4046 -8.692 -29.4042 -44.1999 GPRESSURE: 4439000 -19.1661 59.8808 9.46103 125.955 72.7604 -64.9381 -12.3255 48.1157 -17.816 PRESSAVG: 4439000 0.515688 6.38481 6.57394 6.38484 -3.30326 41.1945 6.57396 41.1945 5.63449 GPRESSAVG: 4439000 0.803594 6.3682 6.54455 5.71813 -3.53713 41.4311 6.80861 40.983 5.38466 TIMING: 4439000 CPU: 11685.6, 0.0025936/step Wall: 11685.6, 0.0025936/step, 4.00638 hours remaining, 211.015625 MB of memory in use. ENERGY: 4439000 642.8601 1916.3380 1838.6488 111.8867 -213069.9896 18122.2527 0.0000 0.0000 34725.4526 -155712.5508 300.6209 -190438.0034 -155614.9893 300.0123 -19.1880 11.9261 562197.2741 0.9490 0.8837 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4440000 WRITING COORDINATES TO RESTART FILE AT STEP 4440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4440000 -119.19 -7.80302 -93.4284 -7.80301 157.553 -38.3994 -93.4283 -38.4002 -137.074 GPRESSURE: 4440000 -80.3394 -16.9862 -73.8398 -59.7097 189.303 -53.0794 -60.4086 -90.707 -114.384 PRESSAVG: 4440000 3.92604 -15.877 -19.2641 -15.877 -20.274 4.22975 -19.2642 4.22975 -0.872414 GPRESSAVG: 4440000 3.58854 -15.5392 -19.2822 -15.9342 -20.5004 4.15446 -19.6296 4.40833 -0.571055 TIMING: 4440000 CPU: 11688.2, 0.00260812/step Wall: 11688.2, 0.00260812/step, 4.0281 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4440000 672.0851 1876.2327 1848.0585 105.1914 -213008.9916 18149.0038 0.0000 0.0000 34833.4603 -155524.9598 301.5559 -190358.4200 -155423.7561 299.8813 -32.9038 -1.8068 561769.8581 -5.7401 -5.8276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4440000 LDB: ============= START OF LOAD BALANCING ============== 11692.3 LDB: ============== END OF LOAD BALANCING =============== 11692.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11692.3 LDB: ============= START OF LOAD BALANCING ============== 11692.6 LDB: Largest compute 5797 load 0.023362 is 19.4% of average load 0.120291 LDB: Average compute 0.001362 is 1.1% of average load 0.120291 LDB: TIME 11692.6 LOAD: AVG 0.120291 MAX 0.164767 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.137 MB LDB: TIME 11692.6 LOAD: AVG 0.120291 MAX 0.164767 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.137 MB LDB: TIME 11692.6 LOAD: AVG 0.120291 MAX 0.164767 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.137 MB LDB: ============== END OF LOAD BALANCING =============== 11692.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11692.6 PRESSURE: 4441000 203.668 -77.3511 146.358 -77.3493 280.44 -174.8 146.358 -174.8 269.981 GPRESSURE: 4441000 229.977 -59.4234 188.124 -48.9507 330.105 -143.091 157.83 -64.8122 293.546 PRESSAVG: 4441000 -19.7407 -15.0824 -26.2865 -15.0824 -9.1706 2.70684 -26.2865 2.70685 21.7094 GPRESSAVG: 4441000 -19.9246 -14.9067 -26.4205 -14.8035 -8.6511 2.71595 -25.7963 2.90412 21.605 TIMING: 4441000 CPU: 11690.8, 0.00259807/step Wall: 11690.8, 0.00259807/step, 4.01186 hours remaining, 213.839844 MB of memory in use. ENERGY: 4441000 643.8353 1884.4366 1888.4175 119.8256 -213538.6090 18675.0743 0.0000 0.0000 34857.5562 -155469.4635 301.7645 -190327.0197 -155379.0856 299.9365 251.3629 284.5424 560324.2410 -2.4007 -2.3236 PRESSURE: 4442000 61.4878 22.8427 -81.9046 22.8426 281.011 98.3615 -81.9044 98.3629 -184.787 GPRESSURE: 4442000 136.406 66.4148 -25.1816 -5.16863 290.692 97.2074 -111.341 164.495 -169.697 PRESSAVG: 4442000 1.25179 -34.8873 17.4896 -34.8872 -9.15345 -7.5691 17.4896 -7.56908 -2.09555 GPRESSAVG: 4442000 1.59146 -34.7385 17.8301 -35.2265 -9.29552 -7.51307 16.8315 -7.84697 -2.05033 TIMING: 4442000 CPU: 11693.4, 0.00258758/step Wall: 11693.4, 0.00258758/step, 3.99493 hours remaining, 213.910156 MB of memory in use. ENERGY: 4442000 632.5429 1943.6503 1875.0710 109.9424 -212960.1694 18465.2795 0.0000 0.0000 34708.4693 -155225.2141 300.4739 -189933.6834 -155135.4298 300.1011 52.5704 85.8002 563495.4602 -3.3324 -3.2515 PRESSURE: 4443000 71.2943 -93.4661 134.302 -93.4653 -347.69 23.021 134.301 23.0217 -187.903 GPRESSURE: 4443000 55.3132 32.7541 161.688 -80.8518 -303.744 -60.794 78.1715 50.9497 -117.22 PRESSAVG: 4443000 5.79011 -22.7528 -10.9977 -22.7528 1.18954 -5.6853 -10.9977 -5.68529 5.00572 GPRESSAVG: 4443000 5.59347 -22.921 -11.1822 -22.4376 1.1415 -5.72135 -10.3296 -5.50601 4.97358 TIMING: 4443000 CPU: 11696, 0.00258703/step Wall: 11696, 0.00258703/step, 3.99336 hours remaining, 213.910156 MB of memory in use. ENERGY: 4443000 645.9280 1911.1922 1862.2543 120.0855 -212002.7868 17661.3501 0.0000 0.0000 34460.7320 -155341.2446 298.3292 -189801.9766 -155250.0066 300.6673 -154.7663 -121.8835 561936.4442 3.9951 3.9028 PRESSURE: 4444000 -36.7583 -24.9818 -46.3092 -24.9821 -282.325 -74.5321 -46.3096 -74.5318 -60.1548 GPRESSURE: 4444000 -32.7248 -75.017 3.79667 101.904 -259.604 -77.4219 26.9308 -158.642 17.0546 PRESSAVG: 4444000 11.9832 -7.03349 -9.91568 -7.03351 -12.8841 3.04338 -9.91567 3.04344 -0.351098 GPRESSAVG: 4444000 11.9276 -7.27172 -9.28689 -7.06448 -13.0391 3.20277 -10.4827 2.78852 -0.382516 TIMING: 4444000 CPU: 11698.6, 0.00259685/step Wall: 11698.6, 0.00259685/step, 4.00781 hours remaining, 213.910156 MB of memory in use. ENERGY: 4444000 639.9884 1897.4037 1851.4115 112.9664 -212741.2239 18118.3855 0.0000 0.0000 34867.8794 -155253.1891 301.8539 -190121.0685 -155164.7880 300.3636 -126.4128 -91.7579 563375.0876 -0.4173 -0.4980 LDB: ============= START OF LOAD BALANCING ============== 11702.7 LDB: ============== END OF LOAD BALANCING =============== 11702.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11702.7 LDB: ============= START OF LOAD BALANCING ============== 11703 LDB: Largest compute 5797 load 0.022461 is 18.7% of average load 0.120243 LDB: Average compute 0.001359 is 1.1% of average load 0.120243 LDB: TIME 11703 LOAD: AVG 0.120243 MAX 0.167595 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 11703 LOAD: AVG 0.120243 MAX 0.167595 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 11703 LOAD: AVG 0.120243 MAX 0.167595 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 11703 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11703 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4445000 WRITING COORDINATES TO RESTART FILE AT STEP 4445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4445000 156.165 -6.72096 58.4923 -6.72196 -35.4377 -64.247 58.4923 -64.2463 -128.837 GPRESSURE: 4445000 174.56 24.9248 37.2592 -1.41848 -8.98815 -128.05 88.7824 32.4924 -68.606 PRESSAVG: 4445000 10.9221 19.6949 5.33903 19.6949 3.52158 -5.47359 5.33904 -5.47356 1.16207 GPRESSAVG: 4445000 10.6994 19.7656 4.91275 19.5187 3.52107 -5.99118 5.4391 -5.0479 1.19475 TIMING: 4445000 CPU: 11701.2, 0.00261996/step Wall: 11701.2, 0.00261996/step, 4.04274 hours remaining, 210.246094 MB of memory in use. ENERGY: 4445000 644.3867 1886.7083 1851.2203 113.4284 -212223.5896 18090.7073 0.0000 0.0000 34835.4964 -154801.6420 301.5736 -189637.1384 -154710.6981 301.1704 -2.7031 32.3219 562640.1536 5.2019 5.1384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4445000 WRITING VELOCITIES TO RESTART FILE AT STEP 4445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4446000 -56.1653 -86.711 119.183 -86.7126 -124.844 210.128 119.183 210.127 81.3144 GPRESSURE: 4446000 -44.0281 -38.533 168.089 -77.8605 -89.0848 209.673 60.2948 177.927 125.455 PRESSAVG: 4446000 35.5633 -4.07299 23.1722 -4.07299 1.6316 11.8491 23.1722 11.8491 -28.5 GPRESSAVG: 4446000 35.4384 -3.97273 23.2011 -4.22965 1.73292 12.1868 23.3774 11.4975 -28.4282 TIMING: 4446000 CPU: 11703.8, 0.00259752/step Wall: 11703.8, 0.00259752/step, 4.0074 hours remaining, 210.246094 MB of memory in use. ENERGY: 4446000 653.7813 1909.2619 1847.9981 102.6242 -212618.1235 18155.4373 0.0000 0.0000 34840.6299 -155108.3908 301.6180 -189949.0207 -155014.2679 301.0292 -33.2317 -2.5525 563325.5152 2.8983 2.9144 PRESSURE: 4447000 -9.94651 -158.476 5.24221 -158.477 -30.3769 61.2134 5.24211 61.215 -262.931 GPRESSURE: 4447000 8.04081 -157.22 -3.29508 -111.094 15.8387 89.6595 -65.5005 160.516 -233.041 PRESSAVG: 4447000 18.7635 1.28644 -32.2328 1.28644 -36.2743 17.9542 -32.2328 17.9542 6.23347 GPRESSAVG: 4447000 18.8251 1.47411 -32.0261 1.61931 -36.3453 17.7206 -32.4982 18.3649 6.10456 TIMING: 4447000 CPU: 11706.4, 0.00258194/step Wall: 11706.4, 0.00258194/step, 3.98265 hours remaining, 210.246094 MB of memory in use. ENERGY: 4447000 654.0139 1948.4181 1863.2098 110.6436 -212752.6996 17967.0216 0.0000 0.0000 34547.6124 -155661.7803 299.0813 -190209.3927 -155570.9233 299.9588 -101.0848 -69.7206 561548.3777 -3.7591 -3.8052 PRESSURE: 4448000 -260.66 86.5729 -113.418 86.5741 -173.173 -109.38 -113.418 -109.381 -210.926 GPRESSURE: 4448000 -252.584 17.6921 -112.314 188.741 -148.196 -20.7375 -78.6243 -236.219 -127.794 PRESSAVG: 4448000 15.8886 -5.92076 -12.8118 -5.92078 -30.9017 -9.22706 -12.8118 -9.22712 26.5277 GPRESSAVG: 4448000 15.8049 -6.10651 -12.7979 -6.33214 -30.7453 -9.26642 -12.6353 -9.23048 26.5122 TIMING: 4448000 CPU: 11709, 0.00258579/step Wall: 11709, 0.00258579/step, 3.98787 hours remaining, 210.246094 MB of memory in use. ENERGY: 4448000 665.6140 1898.0639 1867.4058 103.4562 -212692.2094 17850.8051 0.0000 0.0000 34700.6207 -155606.2437 300.4059 -190306.8644 -155507.9875 299.5002 -214.9196 -176.1914 562746.6290 3.8382 3.8573 LDB: ============= START OF LOAD BALANCING ============== 11713.1 LDB: ============== END OF LOAD BALANCING =============== 11713.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11713.1 LDB: ============= START OF LOAD BALANCING ============== 11713.4 LDB: Largest compute 5797 load 0.023729 is 19.7% of average load 0.120320 LDB: Average compute 0.001368 is 1.1% of average load 0.120320 LDB: TIME 11713.4 LOAD: AVG 0.12032 MAX 0.164915 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 11713.4 LOAD: AVG 0.12032 MAX 0.164915 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 11713.4 LOAD: AVG 0.12032 MAX 0.164915 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11713.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11713.4 PRESSURE: 4449000 208.289 -94.7535 212.471 -94.7544 -87.1623 117.41 212.47 117.412 46.4913 GPRESSURE: 4449000 228.635 -122.447 264.583 -201.955 -47.4828 63.3782 184.184 64.3295 84.3933 PRESSAVG: 4449000 22.6762 19.4973 15.8108 19.4973 -1.35037 -6.00973 15.8108 -6.00972 4.1748 GPRESSAVG: 4449000 22.6646 19.472 15.8552 19.8278 -1.2606 -5.51186 15.7884 -6.54143 3.93374 TIMING: 4449000 CPU: 11711.6, 0.00259878/step Wall: 11711.6, 0.00259878/step, 4.00717 hours remaining, 211.765625 MB of memory in use. ENERGY: 4449000 603.9440 1857.1347 1830.9756 109.2285 -213229.3206 18188.0982 0.0000 0.0000 34837.8343 -155802.1053 301.5938 -190639.9396 -155702.2950 300.1448 55.8726 88.5152 560969.9605 8.5002 8.4459 PRESSURE: 4450000 223.203 98.5552 42.841 98.5555 -148.424 -12.851 42.8411 -12.8503 -137.926 GPRESSURE: 4450000 276.832 156.885 88.2812 87.404 -131.869 -76.5614 44.7377 42.2724 -102.045 PRESSAVG: 4450000 18.0334 -18.0168 16.7932 -18.0168 29.9457 25.3344 16.7933 25.3344 -49.115 GPRESSAVG: 4450000 17.8393 -17.7889 16.7285 -18.3563 29.8159 25.1015 16.5067 25.7779 -48.8083 TIMING: 4450000 CPU: 11714.1, 0.00258271/step Wall: 11714.1, 0.00258271/step, 3.98167 hours remaining, 211.964844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4450000 632.5448 1868.0533 1860.5318 103.3419 -213131.5072 18369.1096 0.0000 0.0000 34544.9677 -155752.9581 299.0584 -190297.9258 -155653.9796 298.7761 -21.0490 14.3059 563554.7232 -0.3786 -0.3843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4450000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4450000 WRITING COORDINATES TO RESTART FILE AT STEP 4450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4451000 0.71606 -106.289 -57.6106 -106.288 208.32 101.733 -57.6115 101.733 131.872 GPRESSURE: 4451000 69.6068 -47.9776 -113.8 -86.5104 133.872 89.4063 -70.0912 14.5933 244.36 PRESSAVG: 4451000 -6.07066 17.1874 -15.6745 17.1873 -6.01807 4.58422 -15.6745 4.58427 19.3582 GPRESSAVG: 4451000 -5.94464 16.8833 -15.5713 17.7119 -6.14617 4.50269 -15.5942 4.73468 19.1379 TIMING: 4451000 CPU: 11716.8, 0.00264355/step Wall: 11716.8, 0.00264355/step, 4.07474 hours remaining, 212.089844 MB of memory in use. ENERGY: 4451000 632.6887 1857.4395 1845.6331 106.3994 -213241.7755 18246.9160 0.0000 0.0000 34644.6748 -155908.0239 299.9216 -190552.6988 -155803.1994 299.1419 113.6362 149.2796 561652.1374 2.4232 2.3490 PRESSURE: 4452000 -132.2 2.98943 51.3435 2.9885 -172.715 68.6469 51.3436 68.6481 54.9199 GPRESSURE: 4452000 -117.173 57.9602 116.133 -18.6508 -102.418 122.859 -4.12324 60.7747 71.9124 PRESSAVG: 4452000 -25.8233 -21.7373 -1.32468 -21.7373 16.3393 6.30896 -1.32465 6.30894 9.93733 GPRESSAVG: 4452000 -25.6774 -21.66 -1.34409 -21.6091 16.4837 6.60373 -1.10327 6.70157 10.0783 TIMING: 4452000 CPU: 11719.4, 0.00258081/step Wall: 11719.4, 0.00258081/step, 3.97732 hours remaining, 212.089844 MB of memory in use. ENERGY: 4452000 622.8616 1836.4751 1842.5392 106.9573 -212861.4481 18011.5482 0.0000 0.0000 34636.6795 -155804.3871 299.8524 -190441.0667 -155703.6571 298.9639 -83.3318 -49.2264 562367.5538 0.1511 0.2949 LDB: ============= START OF LOAD BALANCING ============== 11723.5 LDB: ============== END OF LOAD BALANCING =============== 11723.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11723.5 LDB: ============= START OF LOAD BALANCING ============== 11723.8 LDB: Largest compute 5797 load 0.026032 is 21.7% of average load 0.120210 LDB: Average compute 0.001367 is 1.1% of average load 0.120210 LDB: TIME 11723.8 LOAD: AVG 0.12021 MAX 0.167345 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 11723.8 LOAD: AVG 0.12021 MAX 0.167345 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 11723.8 LOAD: AVG 0.12021 MAX 0.167345 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11723.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11723.8 PRESSURE: 4453000 -177.456 23.0986 12.0639 23.0983 -37.9711 -192.531 12.0644 -192.531 245.966 GPRESSURE: 4453000 -131.737 -15.5405 42.0729 108.827 -25.6774 -255.996 56.722 -112.581 286.376 PRESSAVG: 4453000 -23.5718 -34.6355 11.5184 -34.6355 33.7685 5.7933 11.5184 5.79335 -22.2684 GPRESSAVG: 4453000 -23.5282 -34.9241 11.7441 -34.9093 33.7536 5.71883 11.573 5.78994 -22.0357 TIMING: 4453000 CPU: 11722, 0.00260091/step Wall: 11722, 0.00260091/step, 4.00757 hours remaining, 210.046875 MB of memory in use. ENERGY: 4453000 614.3580 1917.4093 1872.3638 116.9885 -213084.8622 18179.7487 0.0000 0.0000 34510.6015 -155873.3924 298.7609 -190383.9939 -155779.8881 298.5218 10.1795 42.9870 562200.7725 -4.0239 -3.9368 PRESSURE: 4454000 -83.3479 -122.573 -70.8129 -122.574 110.475 78.6818 -70.8119 78.6816 -18.8252 GPRESSURE: 4454000 -13.6268 -139.578 -25.5592 -128.448 134.747 85.3263 -152.584 103.418 -11.1177 PRESSAVG: 4454000 -1.32047 -13.7739 -6.15625 -13.7739 16.7706 -8.77358 -6.15622 -8.77356 -14.3275 GPRESSAVG: 4454000 -1.2143 -13.4842 -6.18624 -13.9256 16.6514 -8.73297 -6.05028 -8.92555 -14.3574 TIMING: 4454000 CPU: 11724.6, 0.00258989/step Wall: 11724.6, 0.00258989/step, 3.98987 hours remaining, 210.250000 MB of memory in use. ENERGY: 4454000 635.9278 1851.1738 1866.1320 109.9756 -213195.0686 18124.0001 0.0000 0.0000 34656.5606 -155951.2988 300.0245 -190607.8593 -155862.3830 298.6591 2.7674 36.6676 561155.1136 0.3742 0.3599 PRESSURE: 4455000 -357.972 -11.4506 114.714 -11.4496 -126.636 -37.2816 114.714 -37.2828 -297.336 GPRESSURE: 4455000 -311.467 -55.1389 57.0386 48.4833 -105.329 -8.02554 102.966 -31.9778 -256.575 PRESSAVG: 4455000 -19.4531 -34.7615 7.79496 -34.7615 -8.76091 2.33706 7.79493 2.33705 17.438 GPRESSAVG: 4455000 -19.2754 -34.3239 8.07188 -35.0537 -9.00764 2.33229 7.43734 2.38698 17.3761 TIMING: 4455000 CPU: 11727.1, 0.002585/step Wall: 11727.1, 0.002585/step, 3.98162 hours remaining, 210.250000 MB of memory in use. ENERGY: 4455000 675.0677 1924.0999 1874.3895 105.8719 -212860.2956 18046.2588 0.0000 0.0000 34498.8509 -155735.7570 298.6592 -190234.6078 -155640.4572 298.4412 -260.6481 -224.4567 563893.2902 -3.5920 -3.6357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4455000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4455000 WRITING COORDINATES TO RESTART FILE AT STEP 4455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4456000 -21.2635 -27.7461 127.89 -27.747 -150.755 13.6548 127.89 13.6561 -76.8807 GPRESSURE: 4456000 -12.2487 -109.103 85.3083 -19.4726 -69.5193 114.445 46.3581 -83.7393 -60.9937 PRESSAVG: 4456000 22.6216 8.03309 9.65534 8.03312 -3.07163 9.38027 9.65534 9.38026 1.22441 GPRESSAVG: 4456000 22.3772 7.75692 9.65086 8.21178 -3.11552 9.58318 9.96309 9.5741 1.4429 TIMING: 4456000 CPU: 11729.8, 0.00261607/step Wall: 11729.8, 0.00261607/step, 4.02874 hours remaining, 210.250000 MB of memory in use. ENERGY: 4456000 656.5063 1858.6632 1847.4426 101.4893 -213156.9422 18216.9832 0.0000 0.0000 34651.2515 -155824.6062 299.9785 -190475.8577 -155727.0506 299.3953 -82.9664 -47.5872 561410.2697 6.9248 6.9015 LDB: ============= START OF LOAD BALANCING ============== 11733.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11733.9 LDB: =============== DONE WITH MIGRATION ================ 11733.9 LDB: ============= START OF LOAD BALANCING ============== 11734.2 LDB: Largest compute 5797 load 0.025108 is 20.9% of average load 0.120343 LDB: Average compute 0.001367 is 1.1% of average load 0.120343 LDB: TIME 11734.2 LOAD: AVG 0.120343 MAX 0.167472 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 11734.2 LOAD: AVG 0.120343 MAX 0.167472 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 11734.2 LOAD: AVG 0.120343 MAX 0.167472 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: ============== END OF LOAD BALANCING =============== 11734.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11734.2 PRESSURE: 4457000 50.3237 -189.041 -3.62105 -189.041 166.188 -15.6526 -3.62093 -15.6529 -141.693 GPRESSURE: 4457000 77.577 -198.537 -60.4803 -194.115 128.402 -52.7602 9.12756 -9.97935 -31.1103 PRESSAVG: 4457000 32.4282 -8.55003 -0.63421 -8.55004 -25.672 1.91641 -0.634224 1.91643 17.3779 GPRESSAVG: 4457000 32.5235 -8.73392 -0.880661 -8.61264 -25.8924 1.83733 -0.68811 2.31069 17.2944 TIMING: 4457000 CPU: 11732.3, 0.00259448/step Wall: 11732.3, 0.00259448/step, 3.99478 hours remaining, 212.039062 MB of memory in use. ENERGY: 4457000 591.8862 1892.9740 1844.9926 105.8464 -212923.2527 18154.4181 0.0000 0.0000 34574.2573 -155758.8781 299.3120 -190333.1354 -155656.9420 299.1276 24.9397 58.2897 561869.8633 8.0447 7.9752 PRESSURE: 4458000 269.133 66.3142 -122.817 66.3149 302.898 -131.683 -122.818 -131.682 263.742 GPRESSURE: 4458000 368.603 91.0028 -46.3249 44.3655 281.186 -208.879 -7.24584 -135.087 298.708 PRESSAVG: 4458000 -25.0231 14.7945 -30.6181 14.7946 8.76638 -31.0378 -30.6181 -31.0378 4.81073 GPRESSAVG: 4458000 -25.1012 15.1623 -30.3571 14.3715 8.98224 -31.6326 -30.8468 -31.3396 4.85029 TIMING: 4458000 CPU: 11734.9, 0.00258756/step Wall: 11734.9, 0.00258756/step, 3.98341 hours remaining, 212.296875 MB of memory in use. ENERGY: 4458000 662.8961 1862.7520 1852.3724 101.5547 -213459.8263 18549.8626 0.0000 0.0000 34640.4190 -155789.9695 299.8848 -190430.3885 -155702.8046 298.6170 278.5911 316.1656 559598.4319 -3.8153 -3.7562 PRESSURE: 4459000 79.3537 -98.7297 -38.8452 -98.7302 -350.913 114.616 -38.8452 114.617 -94.7477 GPRESSURE: 4459000 145.583 -110.894 48.1713 -106.279 -305.618 112.304 -37.4832 106.811 -93.2869 PRESSAVG: 4459000 4.09698 -3.46778 1.82808 -3.46775 25.5423 -19.0919 1.82808 -19.092 -14.4894 GPRESSAVG: 4459000 3.99235 -3.46741 2.1096 -2.96845 25.6582 -18.8372 1.67287 -19.2125 -14.6412 TIMING: 4459000 CPU: 11737.5, 0.00259179/step Wall: 11737.5, 0.00259179/step, 3.9892 hours remaining, 212.296875 MB of memory in use. ENERGY: 4459000 657.1129 1909.7897 1845.1984 112.3849 -212994.5512 18149.2967 0.0000 0.0000 34449.3860 -155871.3827 298.2310 -190320.7686 -155780.9273 298.6298 -122.1023 -84.4406 561489.0443 5.0500 5.0031 PRESSURE: 4460000 7.49065 -15.9187 -10.002 -15.92 182.201 -75.5701 -10.0018 -75.5709 199.871 GPRESSURE: 4460000 56.591 -101.652 8.60083 45.8817 235.963 -67.9792 15.7437 -76.2004 187.268 PRESSAVG: 4460000 14.9899 15.5682 19.3364 15.5682 -8.60322 -7.53527 19.3364 -7.53529 -16.6887 GPRESSAVG: 4460000 14.8123 15.2419 18.694 15.2005 -8.4897 -7.48354 19.7447 -7.26128 -16.7332 TIMING: 4460000 CPU: 11740.1, 0.00259552/step Wall: 11740.1, 0.00259552/step, 3.99421 hours remaining, 212.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4460000 616.4964 1903.1938 1879.4275 101.3983 -212966.7242 18231.0547 0.0000 0.0000 34478.5908 -155756.5627 298.4838 -190235.1535 -155665.9619 299.4349 129.8545 159.9405 561691.0620 -3.4340 -3.4702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4460000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4460000 WRITING COORDINATES TO RESTART FILE AT STEP 4460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11744.3 LDB: ============== END OF LOAD BALANCING =============== 11744.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11744.3 LDB: ============= START OF LOAD BALANCING ============== 11744.5 LDB: Largest compute 5797 load 0.025767 is 21.4% of average load 0.120321 LDB: Average compute 0.001371 is 1.1% of average load 0.120321 LDB: TIME 11744.5 LOAD: AVG 0.120321 MAX 0.163926 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 214.426 MB LDB: TIME 11744.5 LOAD: AVG 0.120321 MAX 0.163926 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.504 MB LDB: TIME 11744.5 LOAD: AVG 0.120321 MAX 0.163926 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11744.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11744.6 PRESSURE: 4461000 390.942 19.4262 84.4488 19.4252 560.921 16.9945 84.4481 16.9948 174.985 GPRESSURE: 4461000 436.65 92.0072 57.4863 63.6518 557.917 -68.8629 73.6898 159.215 231.111 PRESSAVG: 4461000 26.8588 -8.81046 -10.4841 -8.81045 -8.98376 -23.8327 -10.4841 -23.8326 -23.4129 GPRESSAVG: 4461000 27.1907 -8.63271 -10.3334 -8.45405 -9.28976 -23.2625 -10.5923 -23.7913 -23.4498 TIMING: 4461000 CPU: 11742.7, 0.00261898/step Wall: 11742.7, 0.00261898/step, 4.02958 hours remaining, 211.703125 MB of memory in use. ENERGY: 4461000 611.5395 1916.9649 1866.8355 94.6469 -214094.7292 18814.0641 0.0000 0.0000 34781.5449 -156009.1333 301.1065 -190790.6782 -155914.1832 298.9242 375.6160 408.5594 558666.1985 -1.8459 -1.8496 PRESSURE: 4462000 55.9449 40.9543 -182.511 40.9551 380.03 103.249 -182.51 103.247 175.676 GPRESSURE: 4462000 113.615 47.2405 -138.309 32.6973 388.895 151.067 -119.734 105.501 211.935 PRESSAVG: 4462000 -5.15852 6.4228 -36.7715 6.42283 16.0906 -35.9585 -36.7715 -35.9585 -6.81126 GPRESSAVG: 4462000 -5.21078 6.37392 -36.2432 6.47932 15.8877 -36.3985 -36.999 -35.9316 -6.45904 TIMING: 4462000 CPU: 11745.3, 0.0025865/step Wall: 11745.3, 0.0025865/step, 3.9789 hours remaining, 211.906250 MB of memory in use. ENERGY: 4462000 653.8900 1918.8209 1856.1850 107.1605 -213647.1022 18599.5926 0.0000 0.0000 34366.0108 -156145.4425 297.5092 -190511.4532 -156053.9651 298.4916 203.8835 238.1483 559473.1027 1.3736 1.4060 PRESSURE: 4463000 -141.267 93.9831 -44.2237 93.9837 14.4353 -97.7846 -44.2242 -97.7827 198.209 GPRESSURE: 4463000 -132.831 90.6506 -94.6114 137.477 79.4785 -15.6649 -2.719 -161.713 219.715 PRESSAVG: 4463000 15.259 1.46399 2.21759 1.46398 14.6993 5.07377 2.21759 5.07376 -16.1017 GPRESSAVG: 4463000 15.1631 1.35439 2.20475 1.21107 15.0041 5.35238 1.78789 5.01938 -16.2936 TIMING: 4463000 CPU: 11747.9, 0.00259258/step Wall: 11747.9, 0.00259258/step, 3.98753 hours remaining, 211.906250 MB of memory in use. ENERGY: 4463000 637.4352 1882.9741 1851.9856 100.0107 -213012.9080 18178.9686 0.0000 0.0000 34622.7412 -155738.7926 299.7317 -190361.5338 -155648.9190 298.8511 23.7924 55.4540 561890.6595 4.6189 4.6245 PRESSURE: 4464000 -124.873 -110.546 68.8888 -110.545 17.673 -22.2186 68.8886 -22.2186 64.9684 GPRESSURE: 4464000 -100.537 -83.0192 83.2201 -124.823 43.7051 16.3641 43.4365 -3.92816 103.837 PRESSAVG: 4464000 -32.3075 -19.3487 -11.4982 -19.3488 -3.90872 13.0399 -11.4982 13.0398 26.8662 GPRESSAVG: 4464000 -32.3658 -18.8359 -11.1626 -19.1324 -3.58711 12.949 -11.7681 13.1827 26.794 TIMING: 4464000 CPU: 11750.5, 0.00259259/step Wall: 11750.5, 0.00259259/step, 3.98683 hours remaining, 211.906250 MB of memory in use. ENERGY: 4464000 635.6689 1823.9651 1875.9315 113.3971 -213280.3421 18306.9215 0.0000 0.0000 34663.7424 -155860.7156 300.0867 -190524.4580 -155759.3120 299.1730 -14.0772 15.6683 561766.2208 -3.1167 -3.0530 LDB: ============= START OF LOAD BALANCING ============== 11754.7 LDB: ============== END OF LOAD BALANCING =============== 11754.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11754.7 LDB: ============= START OF LOAD BALANCING ============== 11754.9 LDB: Largest compute 5797 load 0.025427 is 21.1% of average load 0.120307 LDB: Average compute 0.001363 is 1.1% of average load 0.120307 LDB: TIME 11754.9 LOAD: AVG 0.120307 MAX 0.16665 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.281 MB LDB: TIME 11754.9 LOAD: AVG 0.120307 MAX 0.16665 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.484 MB LDB: TIME 11754.9 LOAD: AVG 0.120307 MAX 0.16665 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11754.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11754.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4465000 WRITING COORDINATES TO RESTART FILE AT STEP 4465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4465000 -209.747 -117.128 -137.585 -117.129 -68.5058 76.4579 -137.585 76.4586 -27.9537 GPRESSURE: 4465000 -152.142 -174.398 -63.8612 -76.5114 -39.0507 85.2063 -180.901 86.876 -22.2902 PRESSAVG: 4465000 19.9169 -3.4672 -13.6956 -3.46723 -20.529 22.8362 -13.6956 22.8363 -16.6112 GPRESSAVG: 4465000 20.0757 -3.6362 -13.8368 -3.56743 -20.8318 22.8716 -13.5284 21.9262 -16.3319 TIMING: 4465000 CPU: 11753.2, 0.00266607/step Wall: 11753.2, 0.00266607/step, 4.09908 hours remaining, 211.640625 MB of memory in use. ENERGY: 4465000 650.3676 1865.1420 1878.9072 99.7776 -213203.6355 18275.6588 0.0000 0.0000 34583.6604 -155850.1219 299.3934 -190433.7822 -155749.8671 298.6994 -102.0688 -71.1611 563454.1575 -5.7411 -5.6960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4465000 WRITING VELOCITIES TO RESTART FILE AT STEP 4465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4466000 18.933 -118.989 -125.416 -118.99 43.8991 -81.256 -125.416 -81.2562 139.486 GPRESSURE: 4466000 65.9723 -122.794 -59.3201 -154.299 65.5273 -87.2501 -165.281 -41.0422 177.409 PRESSAVG: 4466000 22.4315 -16.8725 -11.213 -16.8724 -28.2055 9.03544 -11.213 9.03547 -10.6994 GPRESSAVG: 4466000 22.1422 -16.9182 -11.3277 -16.6117 -28.1268 9.06687 -11.0223 9.98634 -10.5303 TIMING: 4466000 CPU: 11755.8, 0.00259451/step Wall: 11755.8, 0.00259451/step, 3.98834 hours remaining, 211.640625 MB of memory in use. ENERGY: 4466000 648.1281 1962.2541 1859.8279 111.5246 -213188.5874 18173.6076 0.0000 0.0000 34816.6295 -155616.6155 301.4102 -190433.2451 -155517.3034 299.4500 67.4395 102.9695 560788.2430 -5.4911 -5.5050 PRESSURE: 4467000 -119.87 27.1597 112.365 27.1595 -29.5634 74.2706 112.366 74.271 190.408 GPRESSURE: 4467000 -49.4245 -52.586 34.8241 61.0277 -13.6897 36.7385 47.6479 133.73 208.166 PRESSAVG: 4467000 24.2775 2.42941 9.08545 2.4294 -34.7542 1.43406 9.08544 1.43406 32.3938 GPRESSAVG: 4467000 24.4253 2.17591 8.67648 2.36736 -35.1406 1.06153 9.26393 1.46301 32.236 TIMING: 4467000 CPU: 11758.4, 0.00259147/step Wall: 11758.4, 0.00259147/step, 3.98295 hours remaining, 211.640625 MB of memory in use. ENERGY: 4467000 643.9723 1865.3265 1853.8505 88.5633 -213199.0498 18272.2050 0.0000 0.0000 34676.7566 -155798.3757 300.1993 -190475.1322 -155705.2377 299.6190 13.6582 48.3506 562427.4711 7.3057 7.1736 PRESSURE: 4468000 -84.4314 -106.934 -61.3534 -106.935 -153.294 10.4432 -61.3533 10.4437 95.1019 GPRESSURE: 4468000 5.24915 -170.728 -89.4031 -37.6344 -160.456 17.6141 31.1711 -18.1519 107.56 PRESSAVG: 4468000 54.0601 -6.43394 -4.17948 -6.43395 -11.5524 9.39441 -4.17947 9.39444 -25.6361 GPRESSAVG: 4468000 54.0069 -6.1928 -4.00192 -6.3521 -11.5498 9.58588 -3.93049 9.37579 -25.5926 TIMING: 4468000 CPU: 11761, 0.00259192/step Wall: 11761, 0.00259192/step, 3.98292 hours remaining, 211.640625 MB of memory in use. ENERGY: 4468000 649.3974 1944.8141 1827.7966 106.9829 -212825.7431 18121.9269 0.0000 0.0000 34668.5117 -155506.3135 300.1280 -190174.8251 -155414.5035 299.6809 -47.5413 -15.8822 563378.2542 5.6238 5.6215 LDB: ============= START OF LOAD BALANCING ============== 11765.1 LDB: ============== END OF LOAD BALANCING =============== 11765.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11765.1 LDB: ============= START OF LOAD BALANCING ============== 11765.4 LDB: Largest compute 5797 load 0.025707 is 21.4% of average load 0.120333 LDB: Average compute 0.001363 is 1.1% of average load 0.120333 LDB: TIME 11765.4 LOAD: AVG 0.120333 MAX 0.167115 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.031 MB LDB: TIME 11765.4 LOAD: AVG 0.120333 MAX 0.167115 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 11765.4 LOAD: AVG 0.120333 MAX 0.167115 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: ============== END OF LOAD BALANCING =============== 11765.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11765.4 PRESSURE: 4469000 118.27 27.6048 -44.6961 27.604 -125.373 77.6302 -44.6956 77.6284 192.767 GPRESSURE: 4469000 193.356 38.606 47.9129 -74.2185 -134.11 82.5546 -9.30998 166.474 234.39 PRESSAVG: 4469000 -6.68667 5.25528 16.1073 5.25527 -1.56115 -5.44406 16.1073 -5.4441 5.08042 GPRESSAVG: 4469000 -6.9397 5.11957 15.8788 5.03275 -1.65274 -5.47392 16.0838 -5.71055 5.31475 TIMING: 4469000 CPU: 11763.6, 0.00260758/step Wall: 11763.6, 0.00260758/step, 4.00625 hours remaining, 212.222656 MB of memory in use. ENERGY: 4469000 648.1911 1879.8074 1866.3059 107.3255 -213177.6092 18344.4869 0.0000 0.0000 34766.6795 -155564.8129 300.9778 -190331.4924 -155472.0402 300.0822 61.8879 97.8788 561660.2595 -1.0558 -1.0926 PRESSURE: 4470000 -148.439 -85.3743 125.29 -85.3741 -259.631 77.7823 125.29 77.782 -188.925 GPRESSURE: 4470000 -131.111 -90.1397 135.717 -87.4755 -203.356 116.208 92.9999 22.8499 -143.696 PRESSAVG: 4470000 4.34364 5.76424 4.02777 5.76422 -9.81322 11.179 4.02775 11.179 18.1491 GPRESSAVG: 4470000 4.28019 6.28583 4.35199 5.56281 -10.0637 11.298 3.97638 11.2369 18.2992 TIMING: 4470000 CPU: 11766.2, 0.00258575/step Wall: 11766.2, 0.00258575/step, 3.972 hours remaining, 212.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4470000 650.9167 1856.7162 1844.0197 103.1845 -212738.2178 18049.4891 0.0000 0.0000 34513.3911 -155720.5005 298.7851 -190233.8916 -155629.7126 299.4587 -198.9984 -159.3877 563329.0211 4.2265 4.1719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4470000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4470000 WRITING COORDINATES TO RESTART FILE AT STEP 4470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4471000 128.896 115.713 1.32124 115.713 -181.965 10.4921 1.32083 10.4911 -217.284 GPRESSURE: 4471000 164.737 165.729 -69.7509 84.1877 -158.654 32.1686 76.143 110.649 -166.771 PRESSAVG: 4471000 36.1729 -14.0948 49.4961 -14.0947 -53.0631 -18.4577 49.4961 -18.4577 0.0605337 GPRESSAVG: 4471000 36.2752 -13.999 49.6522 -13.9271 -52.978 -18.3259 49.4161 -18.5879 -0.365797 TIMING: 4471000 CPU: 11768.8, 0.00263151/step Wall: 11768.8, 0.00263151/step, 4.04156 hours remaining, 212.292969 MB of memory in use. ENERGY: 4471000 598.6707 1896.8189 1852.8423 95.3210 -212763.0943 17943.0760 0.0000 0.0000 34387.3517 -155989.0135 297.6939 -190376.3652 -155890.5134 298.8662 -90.1176 -53.5625 562700.0599 -5.6099 -5.6896 PRESSURE: 4472000 -122.395 -21.5324 -69.9684 -21.5331 16.2254 -33.3294 -69.9693 -33.3295 -108.101 GPRESSURE: 4472000 -68.8147 -85.1202 -69.3648 -75.1171 25.0698 23.9894 -99.0552 -95.9973 -64.2085 PRESSAVG: 4472000 9.72782 -3.17843 9.73933 -3.17847 -27.8638 -4.93186 9.73933 -4.93194 9.28851 GPRESSAVG: 4472000 9.53273 -3.42499 9.36343 -3.06573 -27.8529 -5.01606 9.75524 -5.12569 9.40225 TIMING: 4472000 CPU: 11771.4, 0.00259337/step Wall: 11771.4, 0.00259337/step, 3.98226 hours remaining, 212.292969 MB of memory in use. ENERGY: 4472000 630.0386 1858.3458 1862.9460 106.1024 -212854.8749 18093.3384 0.0000 0.0000 34614.9208 -155689.1830 299.6640 -190304.1038 -155595.5609 298.8537 -71.4237 -35.9845 561992.3302 -2.9492 -2.9727 LDB: ============= START OF LOAD BALANCING ============== 11775.5 LDB: ============== END OF LOAD BALANCING =============== 11775.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11775.5 LDB: ============= START OF LOAD BALANCING ============== 11775.8 LDB: Largest compute 5797 load 0.025385 is 21.1% of average load 0.120332 LDB: Average compute 0.001364 is 1.1% of average load 0.120332 LDB: TIME 11775.8 LOAD: AVG 0.120332 MAX 0.168178 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.129 MB LDB: TIME 11775.8 LOAD: AVG 0.120332 MAX 0.168178 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.129 MB LDB: TIME 11775.8 LOAD: AVG 0.120332 MAX 0.168178 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11775.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11775.8 PRESSURE: 4473000 112.33 -62.3833 215.057 -62.3825 56.5015 -61.7709 215.058 -61.7685 25.1229 GPRESSURE: 4473000 108.538 -32.3811 198.845 -29.6898 102.739 -92.8811 208.447 59.1932 81.5685 PRESSAVG: 4473000 14.6067 7.38742 17.1004 7.38738 30.5335 7.27788 17.1003 7.27786 -38.1743 GPRESSAVG: 4473000 14.6194 7.29711 17.2829 7.82848 30.6673 7.27298 17.2707 7.84649 -38.0174 TIMING: 4473000 CPU: 11774, 0.00261541/step Wall: 11774, 0.00261541/step, 4.01538 hours remaining, 212.414062 MB of memory in use. ENERGY: 4473000 656.2085 1828.0965 1857.7750 119.7456 -213066.9742 18215.7557 0.0000 0.0000 34615.1213 -155774.2717 299.6658 -190389.3930 -155684.0658 299.7591 64.6515 97.6151 561797.2517 2.3220 2.4231 PRESSURE: 4474000 170.082 -128.322 45.7993 -128.32 -64.616 101.442 45.7992 101.441 -10.446 GPRESSURE: 4474000 215.013 -146.329 68.1169 -210.571 -36.2483 98.7388 74.177 70.242 17.7122 PRESSAVG: 4474000 -21.6169 -6.06767 -23.2717 -6.06768 -11.4324 10.5816 -23.2716 10.5816 30.1169 GPRESSAVG: 4474000 -21.5316 -6.05748 -22.9639 -5.96894 -11.4058 10.7683 -23.3896 9.95666 29.9543 TIMING: 4474000 CPU: 11776.6, 0.00259236/step Wall: 11776.6, 0.00259236/step, 3.97928 hours remaining, 212.613281 MB of memory in use. ENERGY: 4474000 650.0072 1901.2467 1872.2572 104.7880 -213045.3201 18338.9063 0.0000 0.0000 34352.6051 -155825.5096 297.3931 -190178.1147 -155731.1159 299.0112 31.6733 65.4922 563236.1023 -0.9774 -0.9944 PRESSURE: 4475000 327.288 33.8756 -135.672 33.8755 -148.55 -82.5582 -135.671 -82.5587 236.501 GPRESSURE: 4475000 338.652 17.4781 -131.553 32.4554 -115.007 -129.772 -64.7305 -8.61412 286.851 PRESSAVG: 4475000 -3.87458 14.6546 2.7034 14.6547 -29.0636 -1.91664 2.70343 -1.91662 42.2048 GPRESSAVG: 4475000 -3.84236 14.8716 2.90685 14.5552 -28.9976 -2.38961 2.61235 -1.87474 42.1062 TIMING: 4475000 CPU: 11779.2, 0.00259165/step Wall: 11779.2, 0.00259165/step, 3.97746 hours remaining, 212.613281 MB of memory in use. ENERGY: 4475000 655.6527 1850.6987 1865.9546 103.1771 -213328.2955 18432.6288 0.0000 0.0000 34764.2763 -155655.9074 300.9570 -190420.1836 -155558.8045 299.3536 138.4132 170.1656 561292.9826 3.0889 3.0887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4475000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4475000 WRITING COORDINATES TO RESTART FILE AT STEP 4475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4476000 111.158 -53.6572 172.235 -53.6591 12.5435 30.5487 172.234 30.5494 86.0543 GPRESSURE: 4476000 164.623 -49.9228 239.101 62.9552 42.1977 -4.45739 66.0903 -9.49343 100.981 PRESSAVG: 4476000 -14.3984 -7.80161 -14.3024 -7.80158 -17.7545 -29.2947 -14.3024 -29.2947 38.674 GPRESSAVG: 4476000 -14.4304 -8.30851 -13.8466 -7.7756 -17.922 -29.4003 -14.0863 -29.298 38.8207 TIMING: 4476000 CPU: 11781.8, 0.002611/step Wall: 11781.8, 0.002611/step, 4.00644 hours remaining, 212.613281 MB of memory in use. ENERGY: 4476000 622.1868 1861.7981 1844.1274 105.2284 -212634.0188 18199.8810 0.0000 0.0000 34668.7451 -155332.0520 300.1300 -190000.7972 -155236.6024 299.9439 69.9184 102.6007 563124.4909 2.1737 2.1561 LDB: ============= START OF LOAD BALANCING ============== 11785.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11785.9 LDB: =============== DONE WITH MIGRATION ================ 11785.9 LDB: ============= START OF LOAD BALANCING ============== 11786.2 LDB: Largest compute 5797 load 0.027261 is 22.7% of average load 0.120355 LDB: Average compute 0.001363 is 1.1% of average load 0.120355 LDB: TIME 11786.2 LOAD: AVG 0.120355 MAX 0.16583 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 11786.2 LOAD: AVG 0.120355 MAX 0.16583 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: TIME 11786.2 LOAD: AVG 0.120355 MAX 0.16583 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: ============== END OF LOAD BALANCING =============== 11786.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11786.2 PRESSURE: 4477000 292.975 -23.1914 50.0551 -23.1918 48.5971 -133.172 50.0547 -133.172 286.439 GPRESSURE: 4477000 307.811 -63.6746 132.202 -35.7702 102.406 -109.324 19.3506 -146.56 313.831 PRESSAVG: 4477000 14.3077 32.3799 -14.7641 32.3799 -25.9325 -14.9999 -14.7641 -14.9999 4.67458 GPRESSAVG: 4477000 14.2562 32.7261 -15.1478 32.2203 -25.7625 -14.4679 -14.9361 -15.4271 4.91241 TIMING: 4477000 CPU: 11784.4, 0.00260236/step Wall: 11784.4, 0.00260236/step, 3.99245 hours remaining, 210.687500 MB of memory in use. ENERGY: 4477000 639.5190 1900.2479 1871.2595 102.3129 -213269.8070 18620.0582 0.0000 0.0000 34472.9906 -155663.4188 298.4353 -190136.4095 -155569.1643 299.4576 209.3371 241.3493 563417.6303 -2.3167 -2.1980 PRESSURE: 4478000 -98.1399 -112.844 -43.9441 -112.845 -118.031 81.0494 -43.9434 81.0481 -236.023 GPRESSURE: 4478000 -76.534 -133.501 -62.304 -66.2823 -61.4554 29.8859 10.8317 167.253 -213.72 PRESSAVG: 4478000 13.8473 3.10294 -20.338 3.10295 -19.2848 13.5039 -20.338 13.5039 3.95501 GPRESSAVG: 4478000 14.1412 2.78427 -20.7418 3.45403 -19.0792 13.0012 -19.9422 13.6608 3.53412 TIMING: 4478000 CPU: 11787, 0.00259573/step Wall: 11787, 0.00259573/step, 3.98156 hours remaining, 210.890625 MB of memory in use. ENERGY: 4478000 635.1678 1922.0012 1900.4582 100.0934 -212362.8287 17850.6352 0.0000 0.0000 34479.6981 -155474.7748 298.4934 -189954.4729 -155389.9207 300.2965 -150.7313 -117.2365 561372.1632 -0.4941 -0.4680 PRESSURE: 4479000 -92.2682 -41.8234 47.8726 -41.8235 -371.568 115.003 47.8717 115.003 -299.749 GPRESSURE: 4479000 -87.4336 39.9997 70.0225 -59.4362 -296.575 58.251 71.7548 148.012 -276.891 PRESSAVG: 4479000 15.5804 -17.2219 40.6562 -17.2218 7.71614 34.5045 40.6562 34.5045 -12.1104 GPRESSAVG: 4479000 15.4093 -16.7035 40.9874 -17.5517 7.60486 34.6757 40.4349 34.5228 -11.778 TIMING: 4479000 CPU: 11789.6, 0.00258141/step Wall: 11789.6, 0.00258141/step, 3.95888 hours remaining, 210.890625 MB of memory in use. ENERGY: 4479000 670.4862 1951.0053 1880.9885 116.1922 -212358.8610 17775.8770 0.0000 0.0000 34718.3055 -155246.0062 300.5590 -189964.3118 -155155.3144 300.4432 -254.5286 -220.3000 562916.9690 3.7287 3.7454 PRESSURE: 4480000 77.5119 61.4451 10.8464 61.4466 105.847 28.5969 10.8463 28.5963 -13.5333 GPRESSURE: 4480000 147.988 3.49584 6.88745 41.4888 95.2197 92.3012 73.7185 6.83065 15.8808 PRESSAVG: 4480000 -7.21002 -10.7815 -4.63295 -10.7814 15.5859 18.034 -4.63294 18.034 -25.3663 GPRESSAVG: 4480000 -7.04485 -11.0507 -5.08858 -10.5097 15.4149 17.8758 -4.13906 17.6972 -25.4194 TIMING: 4480000 CPU: 11792.2, 0.00259307/step Wall: 11792.2, 0.00259307/step, 3.97604 hours remaining, 210.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4480000 608.9273 1967.8494 1889.9005 107.0963 -212924.6971 18184.4150 0.0000 0.0000 34642.5289 -155523.9796 299.9030 -190166.5086 -155433.8662 300.6172 56.6084 86.3629 561529.6841 -5.6635 -5.6831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4480000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4480000 WRITING COORDINATES TO RESTART FILE AT STEP 4480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11796.5 LDB: ============== END OF LOAD BALANCING =============== 11796.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11796.5 LDB: ============= START OF LOAD BALANCING ============== 11796.7 LDB: Largest compute 5797 load 0.026073 is 21.7% of average load 0.120337 LDB: Average compute 0.001368 is 1.1% of average load 0.120337 LDB: TIME 11796.7 LOAD: AVG 0.120337 MAX 0.167479 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 11796.7 LOAD: AVG 0.120337 MAX 0.167479 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: TIME 11796.7 LOAD: AVG 0.120337 MAX 0.167479 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: ============== END OF LOAD BALANCING =============== 11796.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11796.7 PRESSURE: 4481000 75.8369 -119.451 -93.221 -119.45 49.1278 -62.3812 -93.2213 -62.3824 25.2689 GPRESSURE: 4481000 123.453 -113.749 -113.282 -20.2379 63.0167 -16.9222 -103.34 -77.9444 55.9428 PRESSAVG: 4481000 37.9169 16.1033 -12.2971 16.1033 -5.70113 3.39954 -12.2971 3.39956 -18.1402 GPRESSAVG: 4481000 37.8631 15.9375 -11.8288 15.9156 -5.75848 3.8594 -12.6695 3.67085 -18.0057 TIMING: 4481000 CPU: 11794.9, 0.00275591/step Wall: 11794.9, 0.00275591/step, 4.22496 hours remaining, 210.175781 MB of memory in use. ENERGY: 4481000 635.6790 1852.5508 1861.8982 107.5510 -212721.6474 18234.0883 0.0000 0.0000 34325.8972 -155703.9830 297.1619 -190029.8802 -155605.6102 299.5867 50.0779 80.8043 564257.4398 4.6919 4.6997 PRESSURE: 4482000 -91.0067 0.890403 -101.496 0.890607 -97.0199 51.5635 -101.497 51.5629 -427.835 GPRESSURE: 4482000 -62.3168 -54.8001 -154.366 58.7042 -40.4804 111.108 -67.8783 35.9159 -408.491 PRESSAVG: 4482000 4.09906 -14.7934 15.504 -14.7934 -3.52673 -22.1185 15.5041 -22.1184 -13.3013 GPRESSAVG: 4482000 4.30208 -14.5832 15.3148 -14.5321 -3.55235 -22.4503 15.5493 -22.4054 -13.4409 TIMING: 4482000 CPU: 11797.5, 0.00259284/step Wall: 11797.5, 0.00259284/step, 3.97424 hours remaining, 210.175781 MB of memory in use. ENERGY: 4482000 636.7832 1853.7140 1863.6057 110.6373 -212629.1113 17860.8014 0.0000 0.0000 34295.1838 -156008.3859 296.8960 -190303.5697 -155915.2445 299.2027 -205.2873 -170.4293 562425.0092 -4.2430 -4.2304 PRESSURE: 4483000 45.4252 34.6015 257.748 34.6025 31.4549 108.997 257.749 108.998 -53.9927 GPRESSURE: 4483000 58.9474 26.3795 176.976 19.4455 94.8267 72.9287 268.261 151.002 -25.2991 PRESSAVG: 4483000 -18.6837 29.7818 -39.3317 29.7819 15.5495 -10.3209 -39.3317 -10.3209 -10.8114 GPRESSAVG: 4483000 -18.9961 29.723 -38.8931 29.5462 15.8096 -10.2601 -39.7386 -10.2866 -10.7017 TIMING: 4483000 CPU: 11800.1, 0.00259635/step Wall: 11800.1, 0.00259635/step, 3.97891 hours remaining, 210.175781 MB of memory in use. ENERGY: 4483000 604.2784 1854.7096 1884.4320 113.3594 -213205.7530 18243.6536 0.0000 0.0000 34306.1671 -156199.1530 296.9911 -190505.3201 -156103.6558 298.3447 7.6291 42.8250 560886.7993 -4.6486 -4.6294 PRESSURE: 4484000 185.767 65.7776 -130.064 65.7772 218.788 -135.298 -130.064 -135.298 335.976 GPRESSURE: 4484000 172.42 89.9237 -79.7495 98.0413 313.225 -132.949 -124.303 -208.786 365.183 PRESSAVG: 4484000 10.285 19.126 29.112 19.126 -24.1137 -26.4735 29.112 -26.4735 4.4907 GPRESSAVG: 4484000 10.3351 19.2802 28.7176 19.3216 -24.207 -26.7245 29.6044 -26.6001 4.29855 TIMING: 4484000 CPU: 11802.7, 0.00259488/step Wall: 11802.7, 0.00259488/step, 3.97593 hours remaining, 210.175781 MB of memory in use. ENERGY: 4484000 618.8075 1842.9097 1848.1400 116.4578 -213113.4954 18347.4905 0.0000 0.0000 34317.1970 -156022.4928 297.0866 -190339.6898 -155927.2196 298.4156 246.8435 283.6096 558992.7588 -3.1127 -3.1911 LDB: ============= START OF LOAD BALANCING ============== 11806.8 LDB: ============== END OF LOAD BALANCING =============== 11806.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11806.8 LDB: ============= START OF LOAD BALANCING ============== 11807.1 LDB: Largest compute 5797 load 0.024185 is 20.1% of average load 0.120380 LDB: Average compute 0.001372 is 1.1% of average load 0.120380 LDB: TIME 11807.1 LOAD: AVG 0.12038 MAX 0.164399 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 11807.1 LOAD: AVG 0.12038 MAX 0.164399 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 11807.1 LOAD: AVG 0.12038 MAX 0.164399 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11807.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11807.1 PRESSURE: 4485000 -33.1801 -59.2977 -49.4974 -59.2983 -149.056 133.954 -49.4979 133.954 -121.599 GPRESSURE: 4485000 15.6026 5.8772 -57.4961 -18.3353 -137.553 51.619 -29.1341 217.709 -79.0254 PRESSAVG: 4485000 -13.4054 -25.2915 -0.441384 -25.2915 7.27457 -12.7645 -0.441377 -12.7645 4.36667 GPRESSAVG: 4485000 -13.3464 -25.175 -0.111617 -25.6069 7.29946 -12.7532 -1.02611 -12.6106 4.36112 TIMING: 4485000 CPU: 11805.3, 0.00260908/step Wall: 11805.3, 0.00260908/step, 3.99696 hours remaining, 212.152344 MB of memory in use. ENERGY: 4485000 615.8267 1879.6506 1868.6455 103.5001 -212860.0913 18056.1870 0.0000 0.0000 34492.9524 -155843.3290 298.6081 -190336.2814 -155749.3812 298.8785 -101.2784 -66.9920 562692.7614 -0.5881 -0.5619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4485000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4485000 WRITING COORDINATES TO RESTART FILE AT STEP 4485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4486000 179.955 -100.135 132.822 -100.136 -28.8722 32.0195 132.823 32.0184 61.3442 GPRESSURE: 4486000 201.52 -43.6163 66.8567 -36.8864 18.5772 68.8498 169.738 -4.00394 97.7991 PRESSAVG: 4486000 -17.0195 27.2203 -20.7528 27.2203 -4.21946 24.3496 -20.7528 24.3496 13.4133 GPRESSAVG: 4486000 -17.069 26.6577 -21.0062 27.6792 -4.38299 24.2874 -20.805 24.0707 13.3998 TIMING: 4486000 CPU: 11807.9, 0.00261055/step Wall: 11807.9, 0.00261055/step, 3.99849 hours remaining, 212.277344 MB of memory in use. ENERGY: 4486000 655.0553 1835.5889 1880.4590 109.2692 -213398.0865 18480.7342 0.0000 0.0000 34558.6595 -155878.3205 299.1770 -190436.9800 -155790.0584 298.6097 70.8091 105.9655 561145.9928 -2.6086 -2.6840 PRESSURE: 4487000 228.757 169.966 87.2839 169.965 116.214 -63.7599 87.2839 -63.7572 76.0882 GPRESSURE: 4487000 234.939 225.346 162.578 222.308 153.594 -69.8564 99.4528 -87.7806 145.4 PRESSAVG: 4487000 -21.3828 12.2427 -7.10964 12.2427 -17.3043 46.3741 -7.10962 46.3741 6.61062 GPRESSAVG: 4487000 -21.4635 12.4376 -6.65726 11.965 -17.3438 46.3665 -7.03613 46.8313 6.66328 TIMING: 4487000 CPU: 11810.5, 0.00259142/step Wall: 11810.5, 0.00259142/step, 3.96847 hours remaining, 212.277344 MB of memory in use. ENERGY: 4487000 637.6334 1889.0319 1849.5511 106.4907 -212918.8577 18458.1337 0.0000 0.0000 34648.1042 -155329.9128 299.9513 -189978.0170 -155232.9946 299.2599 140.3533 177.9779 563684.9944 -10.6921 -10.7147 PRESSURE: 4488000 -149.864 -35.7999 1.5148 -35.8008 -60.5057 73.4211 1.5146 73.4207 356.68 GPRESSURE: 4488000 -143.572 9.38498 -24.627 -1.13072 -47.3806 97.6375 -10.3567 68.697 434.095 PRESSAVG: 4488000 15.5942 8.70494 -14.185 8.70492 -24.0356 -26.4988 -14.1851 -26.4988 13.4869 GPRESSAVG: 4488000 15.7544 9.0637 -14.6214 8.56942 -24.3031 -26.037 -13.7661 -27.1143 13.6257 TIMING: 4488000 CPU: 11813.1, 0.00258722/step Wall: 11813.1, 0.00258722/step, 3.96132 hours remaining, 212.277344 MB of memory in use. ENERGY: 4488000 647.9137 1914.0899 1853.8336 99.5839 -213033.8785 18302.0689 0.0000 0.0000 34557.6233 -155658.7653 299.1680 -190216.3886 -155565.3311 300.0824 48.7699 81.0473 561397.3095 1.6818 1.6924 LDB: ============= START OF LOAD BALANCING ============== 11817.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11817.2 LDB: =============== DONE WITH MIGRATION ================ 11817.2 LDB: ============= START OF LOAD BALANCING ============== 11817.5 LDB: Largest compute 5797 load 0.024974 is 20.8% of average load 0.120346 LDB: Average compute 0.001365 is 1.1% of average load 0.120346 LDB: TIME 11817.5 LOAD: AVG 0.120346 MAX 0.168213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.609 MB LDB: TIME 11817.5 LOAD: AVG 0.120346 MAX 0.168213 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: TIME 11817.5 LOAD: AVG 0.120346 MAX 0.168213 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: ============== END OF LOAD BALANCING =============== 11817.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11817.5 PRESSURE: 4489000 152.376 64.2487 -32.2191 64.2479 -128.882 -7.77705 -32.2188 -7.77571 -214.107 GPRESSURE: 4489000 133.634 91.9661 -76.9075 71.6551 -29.6828 59.3898 2.53538 61.3837 -191.532 PRESSAVG: 4489000 15.4648 -23.208 2.78806 -23.208 -10.3142 21.866 2.78808 21.866 16.0873 GPRESSAVG: 4489000 15.6161 -23.2729 2.73213 -23.0525 -9.78252 22.0569 2.8164 22.0799 15.6745 TIMING: 4489000 CPU: 11815.7, 0.00259733/step Wall: 11815.7, 0.00259733/step, 3.97608 hours remaining, 212.039062 MB of memory in use. ENERGY: 4489000 627.6894 1806.5605 1866.7674 114.3010 -212840.5586 18125.5983 0.0000 0.0000 34412.0765 -155887.5655 297.9080 -190299.6420 -155790.6707 299.3426 -63.5373 -29.1937 562149.6099 7.0793 7.1694 PRESSURE: 4490000 -37.6137 133.654 78.585 133.654 40.6755 -177.077 78.585 -177.078 -271.756 GPRESSURE: 4490000 -42.5862 49.7784 126.614 198.984 92.8731 -239.943 48.0464 -162.446 -220.526 PRESSAVG: 4490000 -1.42338 7.82028 -16.3914 7.82026 16.9224 -3.6822 -16.3914 -3.68224 -5.17046 GPRESSAVG: 4490000 -1.45063 7.53638 -16.2491 7.38732 16.823 -3.85193 -16.4949 -3.7292 -5.07321 TIMING: 4490000 CPU: 11818.3, 0.00258027/step Wall: 11818.3, 0.00258027/step, 3.94925 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4490000 659.8473 1855.9699 1856.8312 110.7583 -213086.1776 18113.0433 0.0000 0.0000 34568.6312 -155921.0964 299.2633 -190489.7276 -155832.7936 298.5666 -89.5649 -56.7465 562407.8478 3.4429 3.4331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4490000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4490000 WRITING COORDINATES TO RESTART FILE AT STEP 4490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4491000 14.093 23.0119 -162.061 23.0117 -159.855 -114.17 -162.061 -114.17 12.8913 GPRESSURE: 4491000 -9.62946 6.16072 -193.885 -23.1848 -93.1166 -19.3804 -189.027 -141.35 73.0149 PRESSAVG: 4491000 -36.2611 17.9657 -0.732762 17.9657 45.8868 11.3232 -0.732749 11.3233 -9.53164 GPRESSAVG: 4491000 -36.336 17.9137 -0.891134 18.3783 45.8893 11.4461 -0.746228 11.4467 -9.49808 TIMING: 4491000 CPU: 11820.9, 0.00260232/step Wall: 11820.9, 0.00260232/step, 3.98227 hours remaining, 212.039062 MB of memory in use. ENERGY: 4491000 647.1757 1864.6146 1853.6180 105.2665 -213079.8406 18065.6644 0.0000 0.0000 34492.1449 -156051.3565 298.6011 -190543.5014 -155951.9439 298.8696 -44.2901 -9.9104 559874.2343 0.0313 0.0184 PRESSURE: 4492000 -13.6904 74.4979 29.9698 74.498 -223.474 4.43604 29.9705 4.43427 146.141 GPRESSURE: 4492000 -6.93783 53.7006 59.2367 41.146 -193.179 -121.072 22.0373 142.511 212.86 PRESSAVG: 4492000 -16.9726 -30.937 1.84107 -30.937 17.4199 -4.84972 1.84107 -4.84974 6.41423 GPRESSAVG: 4492000 -16.7594 -30.7569 1.99793 -31.0795 17.2604 -4.71448 1.7455 -4.99324 6.47598 TIMING: 4492000 CPU: 11823.5, 0.00258595/step Wall: 11823.5, 0.00258595/step, 3.95651 hours remaining, 212.039062 MB of memory in use. ENERGY: 4492000 629.5566 1834.0183 1884.8469 100.6496 -213380.9769 18236.8504 0.0000 0.0000 34656.0886 -156038.9665 300.0204 -190695.0551 -155936.3680 298.8239 -30.3410 4.2476 561589.9721 2.2872 2.3257 LDB: ============= START OF LOAD BALANCING ============== 11827.6 LDB: ============== END OF LOAD BALANCING =============== 11827.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11827.6 LDB: ============= START OF LOAD BALANCING ============== 11827.9 LDB: Largest compute 5797 load 0.023776 is 19.8% of average load 0.120327 LDB: Average compute 0.001367 is 1.1% of average load 0.120327 LDB: TIME 11827.9 LOAD: AVG 0.120327 MAX 0.169393 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 11827.9 LOAD: AVG 0.120327 MAX 0.169393 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 11827.9 LOAD: AVG 0.120327 MAX 0.169393 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11827.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11827.9 PRESSURE: 4493000 -136.769 -59.4237 -126.05 -59.423 -11.5671 71.6871 -126.05 71.6881 3.91809 GPRESSURE: 4493000 -94.2605 -70.5034 -117.264 28.3393 -0.426847 5.76739 -183.732 112.118 46.442 PRESSAVG: 4493000 0.906763 3.60165 -7.67846 3.6017 -26.0199 -10.4536 -7.67849 -10.4536 12.633 GPRESSAVG: 4493000 0.859308 3.86889 -7.64184 3.93259 -26.0755 -10.1054 -7.67036 -10.4448 12.7351 TIMING: 4493000 CPU: 11826.1, 0.00259531/step Wall: 11826.1, 0.00259531/step, 3.97011 hours remaining, 210.046875 MB of memory in use. ENERGY: 4493000 648.8561 1918.6829 1858.6718 98.4156 -212894.1953 18040.1929 0.0000 0.0000 34460.0660 -155869.3100 298.3234 -190329.3760 -155772.1132 298.7013 -48.1394 -16.0818 562562.4785 -4.1600 -4.1604 PRESSURE: 4494000 374.583 -24.1027 -8.72725 -24.1022 88.704 190.78 -8.72863 190.78 -75.7863 GPRESSURE: 4494000 369.604 -16.4957 -32.5976 36.4358 146.332 206.053 41.975 183.324 -40.9734 PRESSAVG: 4494000 8.63085 17.5067 3.45378 17.5067 -11.3159 6.19582 3.45377 6.19585 5.84662 GPRESSAVG: 4494000 8.45055 17.432 3.17145 17.2731 -10.9751 6.26235 3.93463 6.28611 5.83141 TIMING: 4494000 CPU: 11828.6, 0.00257417/step Wall: 11828.6, 0.00257417/step, 3.93705 hours remaining, 210.046875 MB of memory in use. ENERGY: 4494000 636.9116 1944.4859 1859.1909 91.3329 -213032.8301 18420.7938 0.0000 0.0000 34505.7085 -155574.4065 298.7186 -190080.1150 -155479.0908 299.3854 129.1670 158.3208 562755.8227 1.0538 1.1023 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4495000 WRITING COORDINATES TO RESTART FILE AT STEP 4495000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4495000 116.108 60.7166 -59.9599 60.7145 -81.039 -147.025 -59.9598 -147.024 -110.202 GPRESSURE: 4495000 95.2316 8.20781 5.0101 139.467 -6.41358 -174.834 -82.0119 -137.642 -71.1019 PRESSAVG: 4495000 42.3018 21.0406 54.8981 21.0405 7.45919 7.99939 54.8981 7.9994 -49.3586 GPRESSAVG: 4495000 42.3501 21.2942 55.1204 21.0115 7.57407 7.59116 54.6943 8.34549 -49.5192 TIMING: 4495000 CPU: 11831.4, 0.00272215/step Wall: 11831.4, 0.00272215/step, 4.16262 hours remaining, 210.046875 MB of memory in use. ENERGY: 4495000 634.3811 1883.2488 1866.9275 110.1946 -212731.1843 17877.6356 0.0000 0.0000 34424.1905 -155934.6062 298.0129 -190358.7967 -155841.8967 299.1356 -25.0441 5.9054 561002.6507 0.1341 0.1350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4495000 WRITING VELOCITIES TO RESTART FILE AT STEP 4495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4496000 -97.4105 0.0942221 229.789 0.0930594 -111.147 -30.3737 229.79 -30.3735 -0.867051 GPRESSURE: 4496000 -9.47545 40.6861 223.766 -78.6112 -101.245 1.40176 245.563 -24.8041 0.91292 PRESSAVG: 4496000 23.9209 17.6102 17.9861 17.6102 -12.3474 -44.6372 17.9861 -44.6372 -2.90796 GPRESSAVG: 4496000 24.2159 17.3591 17.9692 17.5227 -12.4952 -44.6238 17.6968 -44.3442 -3.07399 TIMING: 4496000 CPU: 11833.9, 0.00258777/step Wall: 11833.9, 0.00258777/step, 3.95641 hours remaining, 210.046875 MB of memory in use. ENERGY: 4496000 598.3446 1905.0789 1870.5799 113.7183 -212859.5142 17986.2274 0.0000 0.0000 34409.4996 -155976.0654 297.8857 -190385.5650 -155877.8602 298.2463 -69.8082 -36.6027 561211.5982 2.8885 2.8822 LDB: ============= START OF LOAD BALANCING ============== 11838.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11838.1 LDB: =============== DONE WITH MIGRATION ================ 11838.1 LDB: ============= START OF LOAD BALANCING ============== 11838.3 LDB: Largest compute 5797 load 0.025987 is 21.6% of average load 0.120257 LDB: Average compute 0.001370 is 1.1% of average load 0.120257 LDB: TIME 11838.3 LOAD: AVG 0.120257 MAX 0.166467 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 11838.3 LOAD: AVG 0.120257 MAX 0.166467 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 11838.3 LOAD: AVG 0.120257 MAX 0.166467 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11838.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11838.4 PRESSURE: 4497000 -203.794 -120.975 59.7934 -120.975 -9.12636 57.5811 59.7924 57.5814 168.89 GPRESSURE: 4497000 -162.663 -146.523 110.558 -100.158 22.8458 77.0706 47.7811 58.7319 189.702 PRESSAVG: 4497000 -6.23622 -23.0053 2.03453 -23.0053 -12.7684 8.255 2.03452 8.25498 21.4094 GPRESSAVG: 4497000 -6.40836 -22.8996 2.4342 -23.1478 -12.8164 7.96924 2.1164 8.09531 21.5441 TIMING: 4497000 CPU: 11836.5, 0.00260274/step Wall: 11836.5, 0.00260274/step, 3.97858 hours remaining, 211.128906 MB of memory in use. ENERGY: 4497000 632.8336 1932.6770 1869.4242 91.9920 -213349.5710 18402.5064 0.0000 0.0000 34760.2449 -155659.8929 300.9221 -190420.1377 -155564.7775 298.6072 -14.6771 16.6283 562442.6156 0.8016 0.7731 PRESSURE: 4498000 22.285 47.4964 84.7864 47.4966 -219.097 0.298018 84.7855 0.299548 -9.11663 GPRESSURE: 4498000 52.2105 -61.5705 50.7705 74.4395 -152.787 -23.026 115.539 97.1094 -1.61201 PRESSAVG: 4498000 1.72833 -15.5894 32.8065 -15.5894 11.1335 -5.10222 32.8064 -5.10222 -10.4938 GPRESSAVG: 4498000 2.07782 -15.2984 32.2968 -15.4334 10.9876 -4.50676 33.2156 -5.19147 -10.6311 TIMING: 4498000 CPU: 11839.1, 0.00259036/step Wall: 11839.1, 0.00259036/step, 3.95893 hours remaining, 211.328125 MB of memory in use. ENERGY: 4498000 644.2923 1890.3138 1855.0483 107.6824 -212854.5267 18267.8015 0.0000 0.0000 34595.6589 -155493.7295 299.4973 -190089.3885 -155402.0275 299.7351 -68.6428 -34.0630 563677.7781 0.7893 0.8114 PRESSURE: 4499000 -67.6016 54.3878 40.1938 54.3881 351.188 -19.2484 40.1934 -19.2497 3.49221 GPRESSURE: 4499000 12.3319 98.5559 64.5206 -2.38511 359.104 -28.8582 98.578 -79.9861 27.3208 PRESSAVG: 4499000 5.91326 41.672 -0.53315 41.672 -8.28358 -5.01213 -0.533146 -5.01217 16.4205 GPRESSAVG: 4499000 5.92389 41.0441 -0.131024 41.4659 -8.4401 -5.32649 -0.909105 -4.92026 16.4691 TIMING: 4499000 CPU: 11841.7, 0.00258535/step Wall: 11841.7, 0.00258535/step, 3.95055 hours remaining, 211.328125 MB of memory in use. ENERGY: 4499000 621.9846 1912.5947 1866.8331 98.8612 -212657.4214 18156.8217 0.0000 0.0000 34532.7211 -155467.6050 298.9524 -190000.3261 -155367.6002 299.8290 95.6928 132.9190 560393.3406 4.6834 4.6510 PRESSURE: 4500000 -68.8845 53.7348 -69.0838 53.7351 -46.5731 -63.0646 -69.085 -63.0636 63.4151 GPRESSURE: 4500000 -83.0501 38.5097 -124.048 49 -37.7728 5.96425 -79.8182 -11.6858 162.898 PRESSAVG: 4500000 7.96313 -6.41959 0.70612 -6.41959 -3.31287 10.159 0.706127 10.1589 6.62127 GPRESSAVG: 4500000 7.9963 -6.42158 0.804393 -6.33018 -3.22933 9.77864 1.01487 11.1066 6.56389 TIMING: 4500000 CPU: 11844.3, 0.0025863/step Wall: 11844.3, 0.0025863/step, 3.95129 hours remaining, 211.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4500000 622.5367 1861.2691 1865.1779 112.5160 -212661.7931 18125.4980 0.0000 0.0000 34712.4597 -155362.3357 300.5084 -190074.7954 -155270.1630 300.3342 -17.3475 14.0249 563109.1560 3.7572 3.7770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4500000 WRITING COORDINATES TO RESTART FILE AT STEP 4500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11848.5 LDB: ============== END OF LOAD BALANCING =============== 11848.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11848.5 LDB: ============= START OF LOAD BALANCING ============== 11848.7 LDB: Largest compute 5797 load 0.026103 is 21.7% of average load 0.120343 LDB: Average compute 0.001369 is 1.1% of average load 0.120343 LDB: TIME 11848.7 LOAD: AVG 0.120343 MAX 0.16886 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.363 MB LDB: TIME 11848.7 LOAD: AVG 0.120343 MAX 0.16886 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.363 MB LDB: TIME 11848.7 LOAD: AVG 0.120343 MAX 0.16886 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.363 MB LDB: ============== END OF LOAD BALANCING =============== 11848.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11848.7 PRESSURE: 4501000 380.292 46.4396 173.657 46.4403 308.326 14.2071 173.657 14.2048 191.837 GPRESSURE: 4501000 387.637 81.0291 178.367 102.074 309.988 0.123605 196.083 62.6888 274.606 PRESSAVG: 4501000 1.7529 -0.928853 -30.7566 -0.928868 39.5751 15.1644 -30.7566 15.1644 -31.9062 GPRESSAVG: 4501000 1.88251 -0.563932 -31.2742 -1.14341 39.5302 15.4654 -30.7474 14.0036 -31.8578 TIMING: 4501000 CPU: 11846.9, 0.00262632/step Wall: 11846.9, 0.00262632/step, 4.0117 hours remaining, 212.039062 MB of memory in use. ENERGY: 4501000 641.6827 1901.3413 1876.2864 102.1431 -213297.0574 18628.5007 0.0000 0.0000 34645.2255 -155501.8777 299.9264 -190147.1032 -155411.5243 299.9497 293.4851 324.0770 560899.2625 3.1406 3.1850 PRESSURE: 4502000 49.2962 -197.926 -32.0131 -197.927 -208.093 -22.3437 -32.0123 -22.3427 218.931 GPRESSURE: 4502000 68.2455 -245.682 -21.087 -145.808 -141.258 9.99704 -14.1228 7.28889 233.299 PRESSAVG: 4502000 8.50572 -3.6092 10.737 -3.60924 -54.3334 -29.6955 10.737 -29.6955 24.0127 GPRESSAVG: 4502000 8.60114 -3.624 10.7401 -3.558 -54.3789 -29.8188 10.7546 -29.7011 23.8519 TIMING: 4502000 CPU: 11849.5, 0.00259496/step Wall: 11849.5, 0.00259496/step, 3.96309 hours remaining, 212.039062 MB of memory in use. ENERGY: 4502000 659.1574 1901.3146 1873.7444 99.1326 -213090.6678 18156.6227 0.0000 0.0000 34674.6381 -155726.0579 300.1810 -190400.6960 -155625.9572 299.3909 20.0446 53.4289 561473.5543 -7.2717 -7.3086 PRESSURE: 4503000 -75.8967 -47.5093 8.98123 -47.5084 -34.3126 -28.5909 8.98142 -28.5901 -79.9203 GPRESSURE: 4503000 -46.5497 -81.5313 -25.0503 -22.6652 -6.6501 -61.5415 24.3033 16.9789 -44.4446 PRESSAVG: 4503000 0.911817 12.2048 8.00862 12.2049 -8.75913 26.4315 8.00864 26.4316 20.2597 GPRESSAVG: 4503000 0.775002 12.0505 8.32304 12.6764 -8.82982 26.7874 7.63206 26.1613 20.388 TIMING: 4503000 CPU: 11852.1, 0.00259366/step Wall: 11852.1, 0.00259366/step, 3.96037 hours remaining, 212.039062 MB of memory in use. ENERGY: 4503000 624.8360 1932.4460 1849.9320 109.3729 -212555.0328 18022.3825 0.0000 0.0000 34709.9663 -155306.0971 300.4868 -190016.0634 -155210.6549 299.6673 -63.3765 -32.5481 562960.9712 4.1375 4.1111 PRESSURE: 4504000 137.936 26.5695 -142.515 26.5699 25.8481 -24.3589 -142.515 -24.3589 108.984 GPRESSURE: 4504000 136.238 44.4799 -81.6601 41.0356 104.683 -91.1208 -114.277 59.2497 137.608 PRESSAVG: 4504000 29.3869 -9.05533 -1.88363 -9.05535 -47.7081 -48.6776 -1.88361 -48.6776 12.616 GPRESSAVG: 4504000 29.1902 -9.02533 -1.83918 -9.53469 -47.5416 -48.578 -2.18052 -48.3974 12.4673 TIMING: 4504000 CPU: 11854.7, 0.00258492/step Wall: 11854.7, 0.00258492/step, 3.94631 hours remaining, 212.039062 MB of memory in use. ENERGY: 4504000 674.8736 1852.5218 1871.8671 114.4866 -213419.9542 18547.7440 0.0000 0.0000 34675.0829 -155683.3782 300.1849 -190358.4611 -155592.4914 300.2005 90.9225 126.1760 561497.0569 -1.9017 -1.9614 LDB: ============= START OF LOAD BALANCING ============== 11858.8 LDB: ============== END OF LOAD BALANCING =============== 11858.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11858.8 LDB: ============= START OF LOAD BALANCING ============== 11859.1 LDB: Largest compute 5797 load 0.025670 is 21.3% of average load 0.120272 LDB: Average compute 0.001371 is 1.1% of average load 0.120272 LDB: TIME 11859.1 LOAD: AVG 0.120272 MAX 0.169152 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.828 MB LDB: TIME 11859.1 LOAD: AVG 0.120272 MAX 0.169152 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: TIME 11859.1 LOAD: AVG 0.120272 MAX 0.169152 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11859.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11859.1 PRESSURE: 4505000 14.8307 193.89 -63.6227 193.89 -68.6379 107.067 -63.6219 107.067 -52.9572 GPRESSURE: 4505000 -3.94181 133.661 -28.2164 155.349 32.6826 26.6757 -131.619 132.53 -38.7886 PRESSAVG: 4505000 -8.75627 6.45874 2.78207 6.45878 -5.30911 -9.16906 2.78208 -9.16904 23.3222 GPRESSAVG: 4505000 -8.67373 6.56418 2.28634 6.2098 -5.57383 -9.18738 3.23827 -8.96399 23.3973 TIMING: 4505000 CPU: 11857.3, 0.00260737/step Wall: 11857.3, 0.00260737/step, 3.97986 hours remaining, 212.609375 MB of memory in use. ENERGY: 4505000 640.7828 1965.5846 1852.3669 113.7455 -212979.3867 18021.0612 0.0000 0.0000 34540.2032 -155845.6424 299.0172 -190385.8457 -155748.8654 299.4261 -35.5881 -3.3493 562335.7426 3.0856 3.0499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4505000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4505000 WRITING COORDINATES TO RESTART FILE AT STEP 4505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4506000 -326.023 39.4794 -5.19717 39.4807 -34.2211 -48.6498 -5.19641 -48.6495 -54.9178 GPRESSURE: 4506000 -254.685 28.2686 55.4455 85.2817 -4.09084 15.8171 -32.4126 -124.287 -52.2915 PRESSAVG: 4506000 -15.2836 18.8931 -3.15802 18.8931 15.528 -5.62649 -3.15801 -5.62648 0.332824 GPRESSAVG: 4506000 -15.4993 18.8074 -2.80029 19.0154 15.6079 -5.69199 -3.65464 -5.86358 0.472796 TIMING: 4506000 CPU: 11859.9, 0.00260725/step Wall: 11859.9, 0.00260725/step, 3.97896 hours remaining, 212.808594 MB of memory in use. ENERGY: 4506000 644.2237 1895.6062 1839.8348 102.2880 -212832.2139 18118.0217 0.0000 0.0000 34395.1344 -155837.1051 297.7613 -190232.2395 -155743.8718 298.8550 -138.3872 -103.6891 562801.7852 0.1924 0.1938 PRESSURE: 4507000 195.275 4.33707 -153.494 4.33694 -88.1133 -49.9756 -153.494 -49.975 80.6258 GPRESSURE: 4507000 284.315 86.8507 -170.354 -34.4676 -38.1835 -65.5771 -98.3622 -108.076 47.0039 PRESSAVG: 4507000 -17.9237 -1.46163 5.05929 -1.46161 21.6812 -14.5667 5.05927 -14.5668 10.7081 GPRESSAVG: 4507000 -17.8574 -1.5812 4.90241 -1.55047 21.5828 -14.8342 5.4651 -14.4509 10.5009 TIMING: 4507000 CPU: 11862.5, 0.00258667/step Wall: 11862.5, 0.00258667/step, 3.94683 hours remaining, 212.808594 MB of memory in use. ENERGY: 4507000 640.9904 1881.9632 1844.7289 104.4070 -213285.8168 18472.0694 0.0000 0.0000 34601.9423 -155739.7155 299.5517 -190341.6579 -155646.5150 299.2366 62.5960 97.7117 563360.8261 4.8218 4.7421 PRESSURE: 4508000 29.0865 29.275 243.83 29.2747 -14.6163 265.632 243.831 265.633 -86.8041 GPRESSURE: 4508000 50.9493 -46.3666 172.055 45.8319 19.6622 300.39 286.953 250.034 -54.8613 PRESSAVG: 4508000 -45.8204 18.6165 9.97546 18.6165 24.8671 -14.9934 9.97546 -14.9934 35.9227 GPRESSAVG: 4508000 -45.882 18.3599 9.89187 18.6993 24.953 -15.1165 10.1336 -14.8044 36.1691 TIMING: 4508000 CPU: 11865.1, 0.00259391/step Wall: 11865.1, 0.00259391/step, 3.95715 hours remaining, 212.808594 MB of memory in use. ENERGY: 4508000 616.7840 1882.3298 1876.8692 113.8112 -213638.9207 18378.5865 0.0000 0.0000 34877.4621 -155893.0778 301.9369 -190770.5399 -155788.1061 299.0090 -24.1113 5.2501 561786.0130 4.9898 5.0800 LDB: ============= START OF LOAD BALANCING ============== 11869.2 LDB: ============== END OF LOAD BALANCING =============== 11869.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11869.2 LDB: ============= START OF LOAD BALANCING ============== 11869.5 LDB: Largest compute 5797 load 0.025140 is 20.9% of average load 0.120273 LDB: Average compute 0.001366 is 1.1% of average load 0.120273 LDB: TIME 11869.5 LOAD: AVG 0.120273 MAX 0.168187 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 11869.5 LOAD: AVG 0.120273 MAX 0.168187 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: TIME 11869.5 LOAD: AVG 0.120273 MAX 0.168187 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: ============== END OF LOAD BALANCING =============== 11869.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11869.5 PRESSURE: 4509000 4.0815 -62.0708 -138.052 -62.0705 -85.3154 90.7625 -138.051 90.7626 131.434 GPRESSURE: 4509000 65.9871 -15.4851 -46.5838 5.47462 -29.5709 125.779 -170.422 93.4836 125.876 PRESSAVG: 4509000 -10.918 10.5344 -22.6608 10.5344 18.8015 -8.29601 -22.6608 -8.29603 7.15949 GPRESSAVG: 4509000 -10.9795 10.5659 -22.1838 10.74 18.929 -8.27218 -23.5137 -8.54654 7.09985 TIMING: 4509000 CPU: 11867.7, 0.00260593/step Wall: 11867.7, 0.00260593/step, 3.97477 hours remaining, 212.609375 MB of memory in use. ENERGY: 4509000 626.3918 1889.9042 1854.5852 97.2399 -212899.6620 18097.1764 0.0000 0.0000 34510.1628 -155824.2016 298.7571 -190334.3644 -155726.5500 298.9910 16.7335 54.0975 562463.0358 5.0143 5.0165 PRESSURE: 4510000 127.451 136.22 108.669 136.222 -45.4881 20.0394 108.669 20.0378 138.045 GPRESSURE: 4510000 149.98 0.814333 95.2992 165.871 -52.1156 89.3698 91.6686 -14.8559 207.498 PRESSAVG: 4510000 -3.47045 31.5388 -17.4448 31.5388 -43.1805 2.66261 -17.4447 2.66261 55.3047 GPRESSAVG: 4510000 -3.5768 31.2681 -17.5107 31.7173 -43.1699 2.5335 -17.1404 3.1893 55.2604 TIMING: 4510000 CPU: 11870.3, 0.0025815/step Wall: 11870.3, 0.0025815/step, 3.93679 hours remaining, 212.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4510000 630.0991 1906.8935 1850.1306 112.4776 -213000.3079 18075.9574 0.0000 0.0000 34466.9506 -155957.7991 298.3830 -190424.7497 -155862.7054 298.6603 73.3360 101.7873 561059.4179 2.8846 2.8379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4510000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4510000 WRITING COORDINATES TO RESTART FILE AT STEP 4510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4511000 119.606 68.1213 79.6664 68.121 69.9273 -132.994 79.6676 -132.995 32.8913 GPRESSURE: 4511000 190.839 12.4698 37.1848 95.8 108.973 -105.987 77.8885 -128.127 29.6209 PRESSAVG: 4511000 -37.3296 42.916 23.3979 42.916 11.0927 -3.32952 23.398 -3.32951 36.236 GPRESSAVG: 4511000 -37.3351 43.0526 22.969 42.8114 11.2615 -3.10229 23.778 -3.73787 36.1456 TIMING: 4511000 CPU: 11872.9, 0.00264945/step Wall: 11872.9, 0.00264945/step, 4.03968 hours remaining, 212.734375 MB of memory in use. ENERGY: 4511000 614.4668 1900.9967 1842.3941 123.9008 -213180.1280 18290.8789 0.0000 0.0000 34273.8071 -156133.6835 296.7110 -190407.4907 -156042.8189 298.4868 74.1415 109.8109 561571.3390 3.3331 3.3573 PRESSURE: 4512000 -234.017 -45.3121 -88.4307 -45.311 24.3567 -60.9468 -88.4309 -60.9468 -160.494 GPRESSURE: 4512000 -246.663 12.8618 -115.946 -95.5023 85.0496 -116.994 -88.1689 -82.8894 -112.158 PRESSAVG: 4512000 -11.2648 -11.1815 6.83028 -11.1815 10.4257 4.80272 6.83031 4.80268 -2.03723 GPRESSAVG: 4512000 -11.0314 -11.1598 7.25034 -11.3138 10.4143 4.83404 6.48961 5.07638 -2.22977 TIMING: 4512000 CPU: 11875.5, 0.00260084/step Wall: 11875.5, 0.00260084/step, 3.96483 hours remaining, 212.734375 MB of memory in use. ENERGY: 4512000 659.9593 1798.9938 1867.7688 117.1091 -212591.2465 17883.0161 0.0000 0.0000 34574.2525 -155690.1468 299.3120 -190264.3993 -155594.3231 298.7943 -123.3848 -91.2571 561857.3900 -0.9588 -0.9490 LDB: ============= START OF LOAD BALANCING ============== 11879.7 LDB: ============== END OF LOAD BALANCING =============== 11879.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11879.7 LDB: ============= START OF LOAD BALANCING ============== 11879.9 LDB: Largest compute 5797 load 0.026047 is 21.7% of average load 0.120306 LDB: Average compute 0.001371 is 1.1% of average load 0.120306 LDB: TIME 11879.9 LOAD: AVG 0.120306 MAX 0.169751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 11879.9 LOAD: AVG 0.120306 MAX 0.169751 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 11879.9 LOAD: AVG 0.120306 MAX 0.169751 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11879.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11880 PRESSURE: 4513000 -237.167 90.5573 39.7185 90.5569 -60.8852 10.2565 39.7197 10.2569 -46.8893 GPRESSURE: 4513000 -224.422 10.0014 62.2805 118.364 -33.7343 85.4188 -58.2197 -22.141 16.6187 PRESSAVG: 4513000 29.7497 20.3224 25.3872 20.3223 -11.9181 -4.32073 25.3872 -4.32069 2.32762 GPRESSAVG: 4513000 29.6783 20.3805 25.0445 20.3116 -12.0115 -4.32391 25.3523 -4.46253 2.3087 TIMING: 4513000 CPU: 11878.1, 0.00259886/step Wall: 11878.1, 0.00259886/step, 3.96109 hours remaining, 211.527344 MB of memory in use. ENERGY: 4513000 668.5702 1872.0423 1844.4131 112.6953 -212753.5212 18070.3347 0.0000 0.0000 34501.1291 -155684.3364 298.6789 -190185.4655 -155597.3193 299.2462 -114.9805 -80.5125 561937.2212 6.7197 6.6585 PRESSURE: 4514000 140.948 -54.692 -66.3826 -54.6918 201.142 2.84673 -66.3819 2.84472 188.716 GPRESSURE: 4514000 165.034 -89.9105 -67.1344 50.9485 194.92 15.813 -57.7015 48.3917 257.603 PRESSAVG: 4514000 -5.31321 -4.93174 2.16929 -4.9318 25.3651 22.8568 2.16931 22.8568 -28.9797 GPRESSAVG: 4514000 -5.00187 -5.19733 2.46289 -4.81159 25.3895 22.9412 2.18193 23.1433 -29.0179 TIMING: 4514000 CPU: 11880.7, 0.00258811/step Wall: 11880.7, 0.00258811/step, 3.94399 hours remaining, 211.726562 MB of memory in use. ENERGY: 4514000 619.9891 1895.2360 1842.6783 118.0225 -213199.5963 18268.1031 0.0000 0.0000 34582.1162 -155873.4510 299.3800 -190455.5673 -155772.3422 298.7900 176.9352 205.8525 561471.9111 -2.9760 -2.8768 PRESSURE: 4515000 -198.228 25.892 -161.094 25.8926 -271.561 14.1384 -161.094 14.1373 -49.6605 GPRESSURE: 4515000 -161.521 14.2582 -145.077 26.5235 -227.861 -0.490861 -203.726 78.084 -13.8111 PRESSAVG: 4515000 -13.0536 14.4392 44.4413 14.4392 25.7877 15.2966 44.4413 15.2966 -3.73723 GPRESSAVG: 4515000 -13.4041 14.5219 44.272 14.3638 25.9082 15.5334 44.54 15.7057 -3.53973 TIMING: 4515000 CPU: 11883.3, 0.0025901/step Wall: 11883.3, 0.0025901/step, 3.9463 hours remaining, 211.726562 MB of memory in use. ENERGY: 4515000 657.1922 1836.9042 1842.2225 100.2767 -212487.4777 17878.1076 0.0000 0.0000 34432.9162 -155739.8584 298.0884 -190172.7746 -155637.7344 299.1952 -173.1499 -134.3977 562003.5582 2.9990 2.9881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4515000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4515000 WRITING COORDINATES TO RESTART FILE AT STEP 4515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4516000 -306.6 48.3565 64.0969 48.3563 -364.267 48.143 64.0967 48.1434 -257.258 GPRESSURE: 4516000 -330.428 22.8546 132.932 100.69 -343.486 -10.5893 85.1959 42.5028 -168.965 PRESSAVG: 4516000 12.2205 -22.1459 -2.23525 -22.1459 -25.4323 21.3668 -2.23528 21.3668 9.5331 GPRESSAVG: 4516000 12.4475 -22.4922 -2.3889 -21.9889 -25.7899 21.7943 -2.2778 21.1916 9.63107 TIMING: 4516000 CPU: 11885.9, 0.00260203/step Wall: 11885.9, 0.00260203/step, 3.96376 hours remaining, 211.726562 MB of memory in use. ENERGY: 4516000 648.5907 1837.3057 1853.0762 102.2531 -212560.4839 17860.7328 0.0000 0.0000 34631.8634 -155626.6620 299.8107 -190258.5255 -155529.4317 299.4637 -309.3753 -280.9598 562494.9600 -1.2262 -1.2371 LDB: ============= START OF LOAD BALANCING ============== 11890.1 LDB: ============== END OF LOAD BALANCING =============== 11890.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11890.1 LDB: ============= START OF LOAD BALANCING ============== 11890.3 LDB: Largest compute 5797 load 0.026754 is 22.2% of average load 0.120275 LDB: Average compute 0.001374 is 1.1% of average load 0.120275 LDB: TIME 11890.3 LOAD: AVG 0.120275 MAX 0.166502 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 11890.3 LOAD: AVG 0.120275 MAX 0.166502 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 11890.3 LOAD: AVG 0.120275 MAX 0.166502 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: ============== END OF LOAD BALANCING =============== 11890.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11890.3 PRESSURE: 4517000 27.3164 -135.428 71.2055 -135.427 -17.8321 79.1237 71.205 79.1236 -270.134 GPRESSURE: 4517000 22.7965 -80.3174 52.6763 -123.191 37.7261 29.8642 60.0069 23.2623 -211.048 PRESSAVG: 4517000 15.9006 -5.47636 -0.0360845 -5.47635 12.543 -6.46153 -0.0361295 -6.46154 -26.5282 GPRESSAVG: 4517000 15.6051 -5.1732 -0.462047 -5.70993 12.719 -6.79727 0.120077 -6.74084 -26.4936 TIMING: 4517000 CPU: 11888.5, 0.00260424/step Wall: 11888.5, 0.00260424/step, 3.9664 hours remaining, 211.781250 MB of memory in use. ENERGY: 4517000 637.2928 1844.4631 1848.7062 104.8382 -212796.6888 18149.1205 0.0000 0.0000 34552.0108 -155660.2571 299.1194 -190212.2679 -155565.7687 299.2464 -86.8833 -50.1752 561650.5785 0.6385 0.6102 PRESSURE: 4518000 -49.6719 -64.7884 95.6659 -64.7873 -0.490271 31.7785 95.6647 31.7772 44.059 GPRESSURE: 4518000 -6.16415 15.4174 58.8124 -51.805 -30.8024 35.4925 59.9165 -27.741 131.857 PRESSAVG: 4518000 -3.41117 -22.3886 22.9908 -22.3886 -18.4644 12.9283 22.9908 12.9284 8.99772 GPRESSAVG: 4518000 -3.15662 -22.6142 22.8853 -22.2889 -18.7527 12.764 23.1034 13.4767 8.87208 TIMING: 4518000 CPU: 11891.1, 0.00259245/step Wall: 11891.1, 0.00259245/step, 3.94772 hours remaining, 212.242188 MB of memory in use. ENERGY: 4518000 647.7246 1840.1208 1860.8754 99.7645 -213579.7471 18384.2256 0.0000 0.0000 34501.5248 -156245.5113 298.6824 -190747.0361 -156147.9597 298.7345 -2.0344 31.6301 561771.0308 -4.2926 -4.3458 PRESSURE: 4519000 -59.6369 -73.3329 -101.918 -73.3324 -5.01727 -16.775 -101.919 -16.7755 161.987 GPRESSURE: 4519000 -58.9494 -19.056 -83.4736 -108.86 69.9149 -52.7117 -85.35 -29.6203 198.788 PRESSAVG: 4519000 8.05303 8.82949 8.337 8.82947 4.02789 9.3074 8.337 9.30744 -10.5704 GPRESSAVG: 4519000 8.29541 9.13042 8.17116 8.63301 4.24959 9.27405 8.25315 9.24385 -10.6381 TIMING: 4519000 CPU: 11893.7, 0.00258845/step Wall: 11893.7, 0.00258845/step, 3.94091 hours remaining, 212.242188 MB of memory in use. ENERGY: 4519000 622.3342 1841.7273 1842.7231 98.2417 -213241.0206 18299.6086 0.0000 0.0000 34564.3837 -155972.0020 299.2265 -190536.3856 -155874.0345 298.4815 32.4442 69.9177 560890.1759 0.5035 0.6356 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4520000 WRITING COORDINATES TO RESTART FILE AT STEP 4520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4520000 34.8103 -203.391 1.32244 -203.39 -99.4541 -39.4627 1.32291 -39.4623 336.945 GPRESSURE: 4520000 47.508 -225.039 50.0308 -201.442 -20.809 -13.6 -51.1048 12.6279 343.19 PRESSAVG: 4520000 -9.81335 -2.0569 -10.3737 -2.05683 15.9406 -11.3248 -10.3737 -11.3248 1.81805 GPRESSAVG: 4520000 -10.1735 -2.23085 -9.88762 -1.90348 16.2071 -11.0745 -10.4638 -11.1921 1.7897 TIMING: 4520000 CPU: 11896.3, 0.00260601/step Wall: 11896.3, 0.00260601/step, 3.96693 hours remaining, 212.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4520000 642.1989 1846.1516 1864.7288 102.0270 -212930.4715 18306.1473 0.0000 0.0000 34427.0247 -155742.1933 298.0374 -190169.2180 -155654.5335 299.0631 90.7672 123.2964 560755.2934 2.6484 2.6078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4520000 LDB: ============= START OF LOAD BALANCING ============== 11900.5 LDB: ============== END OF LOAD BALANCING =============== 11900.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11900.5 LDB: ============= START OF LOAD BALANCING ============== 11900.7 LDB: Largest compute 5797 load 0.025994 is 21.6% of average load 0.120223 LDB: Average compute 0.001372 is 1.1% of average load 0.120223 LDB: TIME 11900.7 LOAD: AVG 0.120223 MAX 0.168351 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.043 MB LDB: TIME 11900.7 LOAD: AVG 0.120223 MAX 0.168351 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 11900.7 LOAD: AVG 0.120223 MAX 0.168351 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: ============== END OF LOAD BALANCING =============== 11900.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11900.7 PRESSURE: 4521000 -177.555 -55.9135 14.0582 -55.9133 -60.0166 18.9649 14.0586 18.964 -136.329 GPRESSURE: 4521000 -144.535 -110.141 57.0389 -32.259 -56.8327 24.9024 -26.6653 -38.5005 -76.0963 PRESSAVG: 4521000 -5.3465 22.8048 -15.9074 22.8048 -0.690624 -3.11916 -15.9073 -3.11916 11.1358 GPRESSAVG: 4521000 -5.014 22.8863 -16.0521 22.7601 -0.902372 -2.9093 -15.4487 -3.40135 11.1087 TIMING: 4521000 CPU: 11898.9, 0.00260679/step Wall: 11898.9, 0.00260679/step, 3.96739 hours remaining, 211.515625 MB of memory in use. ENERGY: 4521000 660.2408 1938.9063 1886.1972 101.2550 -213114.4810 17981.9666 0.0000 0.0000 34775.6740 -155770.2411 301.0557 -190545.9152 -155673.8287 299.3579 -124.6336 -92.4881 561540.5969 1.6996 1.7308 PRESSURE: 4522000 102.123 -82.3804 -15.7472 -82.3816 41.5769 -156.87 -15.7457 -156.87 47.2497 GPRESSURE: 4522000 128.453 -122.464 -31.7392 -88.3374 48.6409 -211.501 13.0836 -80.124 125.214 PRESSAVG: 4522000 12.8456 -14.2323 -4.44233 -14.2322 -10.7806 13.4515 -4.44232 13.4515 -0.725577 GPRESSAVG: 4522000 12.8221 -14.2437 -4.25074 -14.5968 -10.8988 13.4191 -4.99299 13.2585 -0.486975 TIMING: 4522000 CPU: 11901.5, 0.00259294/step Wall: 11901.5, 0.00259294/step, 3.94559 hours remaining, 211.515625 MB of memory in use. ENERGY: 4522000 653.5339 1928.0635 1865.0931 111.8392 -213193.7117 18439.6726 0.0000 0.0000 34531.4211 -155664.0884 298.9412 -190195.5095 -155574.9804 299.3305 63.6500 100.7692 562887.4776 0.4465 0.4788 PRESSURE: 4523000 -172.156 -115.972 145.938 -115.973 230.315 -13.9259 145.937 -13.9255 22.2829 GPRESSURE: 4523000 -133.837 -60.299 160.785 -87.7252 251.677 -16.4501 155.108 52.0129 62.6859 PRESSAVG: 4523000 -23.6567 4.22284 -0.681822 4.22285 3.89296 7.83515 -0.681818 7.83512 19.116 GPRESSAVG: 4523000 -23.7292 3.99343 -0.552264 4.62359 3.86845 7.4496 -0.575499 8.58102 19.0053 TIMING: 4523000 CPU: 11904.1, 0.00259575/step Wall: 11904.1, 0.00259575/step, 3.94914 hours remaining, 211.515625 MB of memory in use. ENERGY: 4523000 645.2328 1864.9356 1827.3040 112.4140 -212343.2381 18055.4217 0.0000 0.0000 34716.1377 -155121.7922 300.5403 -189837.9299 -155027.3324 299.6152 26.8138 60.1753 562679.8916 -0.2159 -0.2851 PRESSURE: 4524000 174.357 -140.834 -81.6011 -140.834 49.5885 -4.80773 -81.6018 -4.80898 34.3293 GPRESSURE: 4524000 218.604 -189.792 -96.553 -86.4754 38.6016 11.303 -42.9931 -29.8042 85.2009 PRESSAVG: 4524000 -7.66108 -24.702 23.7432 -24.702 -3.87535 -11.5795 23.7432 -11.5795 17.3146 GPRESSAVG: 4524000 -7.53269 -24.7316 23.8899 -24.8918 -3.99427 -11.1979 23.5031 -11.4578 17.3748 TIMING: 4524000 CPU: 11906.7, 0.00259619/step Wall: 11906.7, 0.00259619/step, 3.94909 hours remaining, 211.515625 MB of memory in use. ENERGY: 4524000 644.9220 1896.2162 1830.6494 100.6543 -212889.2672 18361.4185 0.0000 0.0000 34570.3676 -155485.0393 299.2783 -190055.4068 -155387.8408 299.6201 86.0915 114.1354 563607.5865 1.9261 1.9493 LDB: ============= START OF LOAD BALANCING ============== 11910.8 LDB: ============== END OF LOAD BALANCING =============== 11910.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11910.8 LDB: ============= START OF LOAD BALANCING ============== 11911.1 LDB: Largest compute 5797 load 0.026091 is 21.7% of average load 0.120288 LDB: Average compute 0.001367 is 1.1% of average load 0.120288 LDB: TIME 11911.1 LOAD: AVG 0.120288 MAX 0.168007 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.156 MB LDB: TIME 11911.1 LOAD: AVG 0.120288 MAX 0.168007 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: TIME 11911.1 LOAD: AVG 0.120288 MAX 0.168007 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11911.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11911.1 PRESSURE: 4525000 -181.876 73.2284 -123.643 73.227 -186.055 87.3754 -123.643 87.3771 9.43539 GPRESSURE: 4525000 -113.681 78.2532 -66.9448 84.8813 -175.01 100.316 -99.6993 81.4917 33.2055 PRESSAVG: 4525000 9.99282 22.7577 -24.402 22.7577 -11.6632 20.8657 -24.402 20.8658 -1.02993 GPRESSAVG: 4525000 9.96387 23.1688 -24.653 23.0031 -11.6803 20.7423 -24.1426 21.178 -1.02576 TIMING: 4525000 CPU: 11909.3, 0.00262031/step Wall: 11909.3, 0.00262031/step, 3.98506 hours remaining, 211.785156 MB of memory in use. ENERGY: 4525000 662.8137 1892.7407 1846.2469 115.8997 -212712.9541 18037.8440 0.0000 0.0000 34580.4188 -155576.9904 299.3653 -190157.4091 -155481.8558 299.2533 -119.4985 -85.1617 564105.7461 -0.9001 -0.9141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4525000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4525000 WRITING COORDINATES TO RESTART FILE AT STEP 4525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4526000 -291.486 10.0605 -91.2551 10.0605 -140.151 39.6651 -91.2554 39.6655 -260.882 GPRESSURE: 4526000 -262.945 44.4772 -120.659 -71.5546 -159.424 -2.66665 -89.9842 118.44 -178.509 PRESSAVG: 4526000 16.2484 12.4871 -8.92378 12.4871 3.52775 18.9441 -8.92377 18.944 -13.8749 GPRESSAVG: 4526000 16.2359 12.626 -8.66241 12.1629 3.57425 19.0284 -8.8443 18.7349 -13.8916 TIMING: 4526000 CPU: 11912, 0.00268002/step Wall: 11912, 0.00268002/step, 4.07511 hours remaining, 211.785156 MB of memory in use. ENERGY: 4526000 645.0692 1838.9388 1862.5096 99.9292 -212480.1984 17805.1179 0.0000 0.0000 34587.7624 -155640.8712 299.4289 -190228.6337 -155538.0606 299.1236 -230.8398 -200.2928 563312.2565 1.9671 1.9729 PRESSURE: 4527000 8.43287 117.934 -0.193423 117.935 -134.585 -36.3096 -0.193807 -36.311 -204.553 GPRESSURE: 4527000 15.4228 167.039 17.6928 133.711 -78.4255 -35.4271 -29.5003 16.4319 -170.217 PRESSAVG: 4527000 -17.8024 -24.011 5.79411 -24.011 8.83386 -28.882 5.79406 -28.882 14.6511 GPRESSAVG: 4527000 -17.8278 -24.345 5.72918 -24.2455 8.82735 -28.4897 5.97141 -28.8196 14.7665 TIMING: 4527000 CPU: 11914.6, 0.00260304/step Wall: 11914.6, 0.00260304/step, 3.95735 hours remaining, 211.785156 MB of memory in use. ENERGY: 4527000 666.6513 1869.4702 1880.7020 103.6427 -212758.1175 17940.5411 0.0000 0.0000 34549.6361 -155747.4741 299.0989 -190297.1102 -155655.4025 298.9502 -110.2351 -77.7398 561407.5325 1.8942 1.9220 PRESSURE: 4528000 -96.462 134.686 55.1183 134.686 -82.8097 -108.23 55.1183 -108.231 -189.853 GPRESSURE: 4528000 -45.2848 187.899 63.2009 140.36 -87.2649 -146.691 138.388 -83.1016 -139.086 PRESSAVG: 4528000 3.22568 -19.3074 14.7457 -19.3074 -30.4005 -44.375 14.7456 -44.375 22.2366 GPRESSAVG: 4528000 3.12821 -19.0501 14.5897 -19.1642 -30.3978 -44.6749 15.151 -44.5579 22.1322 TIMING: 4528000 CPU: 11917.2, 0.00260444/step Wall: 11917.2, 0.00260444/step, 3.95874 hours remaining, 211.785156 MB of memory in use. ENERGY: 4528000 675.3168 1829.2703 1834.9965 105.6176 -212609.4701 17963.2158 0.0000 0.0000 34694.3350 -155506.7180 300.3515 -190201.0530 -155414.9590 299.7340 -123.0417 -90.5451 563349.6429 -1.6461 -1.7125 LDB: ============= START OF LOAD BALANCING ============== 11921.4 LDB: ============== END OF LOAD BALANCING =============== 11921.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11921.4 LDB: ============= START OF LOAD BALANCING ============== 11921.6 LDB: Largest compute 5797 load 0.025152 is 20.9% of average load 0.120327 LDB: Average compute 0.001369 is 1.1% of average load 0.120327 LDB: TIME 11921.6 LOAD: AVG 0.120327 MAX 0.166846 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 11921.6 LOAD: AVG 0.120327 MAX 0.166846 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: TIME 11921.6 LOAD: AVG 0.120327 MAX 0.166846 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: ============== END OF LOAD BALANCING =============== 11921.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11921.6 PRESSURE: 4529000 231.55 -155.084 -106.606 -155.084 -3.59288 53.4458 -106.606 53.4468 157.384 GPRESSURE: 4529000 268.489 -79.9757 -85.795 -123.528 46.8135 118.158 -114.281 10.8136 165.215 PRESSAVG: 4529000 12.2671 0.879968 31.1491 0.879958 7.45029 -15.7503 31.1491 -15.7504 -18.321 GPRESSAVG: 4529000 12.0241 0.853733 31.3192 1.10877 7.45553 -16.0923 30.9405 -15.4928 -18.2083 TIMING: 4529000 CPU: 11919.8, 0.00261898/step Wall: 11919.8, 0.00261898/step, 3.98012 hours remaining, 211.511719 MB of memory in use. ENERGY: 4529000 662.1202 1882.2486 1840.7159 100.1960 -213107.3702 18310.9213 0.0000 0.0000 34399.9092 -155911.2592 297.8027 -190311.1684 -155802.3289 298.9727 128.4472 160.1726 561024.5024 0.4655 0.4238 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4530000 WRITING COORDINATES TO RESTART FILE AT STEP 4530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4530000 -76.332 76.6659 -153.408 76.6659 -148.923 -118.338 -153.409 -118.339 -91.3604 GPRESSURE: 4530000 -95.0017 65.2686 -139.43 63.4827 -87.4282 35.355 -192.755 -147.488 -30.4167 PRESSAVG: 4530000 -13.2252 13.4116 -26.0034 13.4116 42.452 -20.8392 -26.0034 -20.8392 -20.0875 GPRESSAVG: 4530000 -13.0648 13.4032 -26.0602 13.269 42.2122 -20.367 -26.2435 -21.0396 -20.2197 TIMING: 4530000 CPU: 11922.7, 0.00284548/step Wall: 11922.7, 0.00284548/step, 4.32355 hours remaining, 211.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4530000 653.7961 1894.6989 1866.4906 99.5302 -212842.6277 17953.6756 0.0000 0.0000 34432.4474 -155941.9889 298.0843 -190374.4363 -155847.0667 298.8374 -105.5386 -70.9488 561976.5073 3.0464 2.9759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4530000 PRESSURE: 4531000 -224.795 22.2615 82.0705 22.2634 -15.4917 153.619 82.0715 153.619 -125.193 GPRESSURE: 4531000 -230.437 -34.1326 42.9632 75.0034 45.8626 208.591 70.1617 136.244 -90.1415 PRESSAVG: 4531000 28.8331 6.11711 11.2726 6.11716 -47.4537 -21.8994 11.2726 -21.8995 7.99808 GPRESSAVG: 4531000 28.6223 6.02067 11.4843 6.45402 -47.1494 -21.7932 11.4857 -22.5035 7.96597 TIMING: 4531000 CPU: 11925.3, 0.00259997/step Wall: 11925.3, 0.00259997/step, 3.94979 hours remaining, 211.511719 MB of memory in use. ENERGY: 4531000 673.6799 1920.0306 1815.9488 117.6273 -212975.6885 18066.6666 0.0000 0.0000 34540.4077 -155841.3275 299.0190 -190381.7352 -155751.2310 298.4600 -121.8265 -91.5718 562407.3077 -3.5408 -3.5204 PRESSURE: 4532000 -59.3527 59.3936 9.6652 59.3934 -99.4672 93.0046 9.66469 93.0054 184.421 GPRESSURE: 4532000 3.90115 71.3473 25.3476 46.7217 -33.9579 65.1284 4.67442 34.4834 162.358 PRESSAVG: 4532000 -35.6199 0.303653 -1.61378 0.30363 12.206 15.0766 -1.61378 15.0766 -0.272635 GPRESSAVG: 4532000 -35.318 0.192356 -2.07983 0.386316 12.307 14.5046 -2.12135 15.3722 -0.474157 TIMING: 4532000 CPU: 11927.9, 0.00259963/step Wall: 11927.9, 0.00259963/step, 3.94855 hours remaining, 211.511719 MB of memory in use. ENERGY: 4532000 635.7047 1801.4533 1856.6321 104.0759 -212803.7661 18026.0413 0.0000 0.0000 34240.0402 -156139.8186 296.4187 -190379.8588 -156053.7808 298.2483 8.5338 44.1005 560580.6171 -7.8955 -7.8284 LDB: ============= START OF LOAD BALANCING ============== 11932 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11932 LDB: =============== DONE WITH MIGRATION ================ 11932 LDB: ============= START OF LOAD BALANCING ============== 11932.3 LDB: Largest compute 5797 load 0.025223 is 21.0% of average load 0.120275 LDB: Average compute 0.001370 is 1.1% of average load 0.120275 LDB: TIME 11932.3 LOAD: AVG 0.120275 MAX 0.165668 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 11932.3 LOAD: AVG 0.120275 MAX 0.165668 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 11932.3 LOAD: AVG 0.120275 MAX 0.165668 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 11932.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11932.3 PRESSURE: 4533000 -161.067 56.0851 -198.327 56.084 -294.658 22.1171 -198.326 22.1187 32.4234 GPRESSURE: 4533000 -134.982 10.1333 -166.365 147.869 -274.173 70.2577 -144.712 -27.9924 75.0127 PRESSAVG: 4533000 -17.9781 9.60014 0.683128 9.60015 -13.099 13.0007 0.683088 13.0007 24.9503 GPRESSAVG: 4533000 -18.0427 9.45872 1.09331 9.53897 -13.144 12.8228 0.878004 13.3931 25.1569 TIMING: 4533000 CPU: 11930.5, 0.00260642/step Wall: 11930.5, 0.00260642/step, 3.95814 hours remaining, 211.054688 MB of memory in use. ENERGY: 4533000 640.8782 1816.4022 1873.2429 121.2572 -212933.3197 17987.9268 0.0000 0.0000 34598.3735 -155895.2388 299.5208 -190493.6123 -155802.8826 298.4481 -141.1005 -111.3808 564315.9891 -2.0423 -2.0099 PRESSURE: 4534000 161.892 46.1962 21.4831 46.1954 -14.5774 54.2937 21.4821 54.2938 60.0466 GPRESSURE: 4534000 161.363 14.5816 35.052 -24.1779 47.8747 14.8843 25.6411 -29.1678 98.6488 PRESSAVG: 4534000 12.455 6.93184 -17.6643 6.93187 -23.7703 -19.4442 -17.6643 -19.4442 13.8006 GPRESSAVG: 4534000 12.7184 7.4359 -17.9781 6.71158 -23.762 -19.1438 -17.5679 -20.0722 13.7012 TIMING: 4534000 CPU: 11933.1, 0.00260316/step Wall: 11933.1, 0.00260316/step, 3.95246 hours remaining, 211.253906 MB of memory in use. ENERGY: 4534000 638.4833 1837.1997 1888.0787 120.4520 -213077.8657 18388.7065 0.0000 0.0000 34646.9188 -155558.0269 299.9410 -190204.9456 -155464.5888 298.9416 69.1204 102.6289 562216.0647 0.8284 0.8859 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4535000 WRITING COORDINATES TO RESTART FILE AT STEP 4535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4535000 -0.856537 -178.741 -111.362 -178.742 -154.894 -36.0722 -111.364 -36.0714 -47.4175 GPRESSURE: 4535000 40.8218 -205.216 -67.6731 -86.4962 -134.125 -82.8047 -220.224 -9.37195 -14.8065 PRESSAVG: 4535000 5.46625 -25.0194 24.6305 -25.0194 20.2326 16.6347 24.6305 16.6348 -26.6626 GPRESSAVG: 4535000 5.45351 -24.6572 24.5944 -24.9482 19.8929 16.1934 24.5665 17.0691 -26.5325 TIMING: 4535000 CPU: 11935.7, 0.00262069/step Wall: 11935.7, 0.00262069/step, 3.97835 hours remaining, 211.253906 MB of memory in use. ENERGY: 4535000 621.0982 1899.0716 1847.8122 107.4954 -212786.4116 17977.8108 0.0000 0.0000 34523.3892 -155809.7342 298.8716 -190333.1235 -155715.7681 299.2790 -67.7228 -36.0366 561125.7513 -0.3212 -0.3954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4535000 PRESSURE: 4536000 -138.588 -132.012 48.7255 -132.013 6.67524 50.3655 48.7264 50.3663 59.482 GPRESSURE: 4536000 -33.019 -129.382 59.304 -104.001 -19.6957 164.814 76.7837 -35.2738 70.0643 PRESSAVG: 4536000 51.8982 -14.1533 22.1973 -14.1533 -16.4446 5.71292 22.1974 5.71299 -17.8944 GPRESSAVG: 4536000 52.0354 -14.4786 22.0644 -14.6286 -16.5846 6.08009 22.2079 5.66172 -18.0341 TIMING: 4536000 CPU: 11938.3, 0.00259947/step Wall: 11938.3, 0.00259947/step, 3.94541 hours remaining, 211.253906 MB of memory in use. ENERGY: 4536000 651.5571 1900.4967 1824.0086 102.1510 -213008.4720 18185.4231 0.0000 0.0000 34693.0406 -155651.7950 300.3403 -190344.8355 -155557.3526 300.0173 -24.1437 5.7832 560766.8637 5.8531 5.8056 LDB: ============= START OF LOAD BALANCING ============== 11942.4 LDB: ============== END OF LOAD BALANCING =============== 11942.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11942.4 LDB: ============= START OF LOAD BALANCING ============== 11942.7 LDB: Largest compute 5797 load 0.025483 is 21.2% of average load 0.120272 LDB: Average compute 0.001368 is 1.1% of average load 0.120272 LDB: TIME 11942.7 LOAD: AVG 0.120272 MAX 0.165865 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.734 MB LDB: TIME 11942.7 LOAD: AVG 0.120272 MAX 0.165865 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: TIME 11942.7 LOAD: AVG 0.120272 MAX 0.165865 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: ============== END OF LOAD BALANCING =============== 11942.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11942.7 PRESSURE: 4537000 -224.19 181.412 104.976 181.411 -104.88 -187.984 104.976 -187.983 -37.9979 GPRESSURE: 4537000 -138.988 114.308 105.336 223.571 -128.506 -111.94 125.08 -218.781 -7.02626 PRESSAVG: 4537000 1.46473 -17.7878 40.5634 -17.7878 17.6535 4.51612 40.5634 4.5161 -13.0625 GPRESSAVG: 4537000 1.11907 -17.9906 40.6589 -17.4631 17.8365 4.74124 40.557 4.1411 -12.9936 TIMING: 4537000 CPU: 11940.9, 0.00261598/step Wall: 11940.9, 0.00261598/step, 3.96975 hours remaining, 210.730469 MB of memory in use. ENERGY: 4537000 664.3773 1891.4326 1853.4784 123.8946 -213313.5094 18119.4888 0.0000 0.0000 34705.5203 -155955.3174 300.4484 -190660.8378 -155859.8017 299.2225 -122.3560 -91.5067 560188.6619 2.0186 1.9873 PRESSURE: 4538000 63.7201 -52.7837 68.1775 -52.7851 -177.831 -126.336 68.1769 -126.336 -151.216 GPRESSURE: 4538000 61.0108 -8.91108 83.9419 -36.6865 -161.162 -146.609 101.241 -115.203 -70.4316 PRESSAVG: 4538000 26.0129 15.0594 12.4514 15.0594 -11.8552 2.68227 12.4514 2.68227 -16.7226 GPRESSAVG: 4538000 26.2513 15.7847 13.0005 14.8147 -11.8816 1.79905 12.0616 3.19588 -16.8844 TIMING: 4538000 CPU: 11943.5, 0.00261697/step Wall: 11943.5, 0.00261697/step, 3.97053 hours remaining, 210.730469 MB of memory in use. ENERGY: 4538000 681.3014 1914.9886 1842.6546 116.2696 -213185.2692 18200.0853 0.0000 0.0000 34620.1549 -155809.8148 299.7093 -190429.9698 -155706.1596 299.1464 -88.4422 -56.8610 562409.6180 -0.8550 -0.8382 PRESSURE: 4539000 270.7 150.039 49.9771 150.039 -86.2933 104.794 49.9762 104.794 83.0414 GPRESSURE: 4539000 300.387 148.663 64.0713 115.317 -60.2076 126.245 63.6239 104.229 129.56 PRESSAVG: 4539000 16.679 3.85343 2.54339 3.8534 -3.15014 -6.79555 2.54339 -6.79558 2.32177 GPRESSAVG: 4539000 16.7538 3.2079 1.9745 3.90289 -2.93318 -6.26222 3.06314 -7.25258 2.31924 TIMING: 4539000 CPU: 11946.1, 0.00260515/step Wall: 11946.1, 0.00260515/step, 3.95186 hours remaining, 210.730469 MB of memory in use. ENERGY: 4539000 630.7936 1927.0015 1857.9467 120.9382 -212713.5616 18189.9642 0.0000 0.0000 34758.8892 -155228.0282 300.9104 -189986.9174 -155133.1345 299.7567 89.1495 123.2465 561553.1536 5.2836 5.3800 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4540000 WRITING COORDINATES TO RESTART FILE AT STEP 4540000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4540000 -6.21713 21.5585 -154.338 21.5578 -269.02 -37.113 -154.338 -37.1138 33.3136 GPRESSURE: 4540000 24.5718 -79.9434 -124.533 20.5995 -246.618 -83.1011 -126.392 42.598 81.9395 PRESSAVG: 4540000 4.43904 31.4902 18.36 31.4902 -18.5878 3.28844 18.36 3.28838 10.5299 GPRESSAVG: 4540000 4.45402 31.1605 18.8107 31.6806 -18.6311 3.00979 18.3688 2.81649 10.8084 TIMING: 4540000 CPU: 11948.9, 0.00272665/step Wall: 11948.9, 0.00272665/step, 4.13542 hours remaining, 210.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4540000 659.6722 1890.6015 1873.2702 116.0086 -212358.5667 17973.1583 0.0000 0.0000 34277.4879 -155568.3680 296.7428 -189845.8558 -155468.3442 299.9672 -80.6411 -46.7024 564314.1574 -1.2063 -1.1229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4540000 WRITING VELOCITIES TO RESTART FILE AT STEP 4540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11953 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11953 LDB: =============== DONE WITH MIGRATION ================ 11953 LDB: ============= START OF LOAD BALANCING ============== 11953.3 LDB: Largest compute 5797 load 0.025919 is 21.5% of average load 0.120364 LDB: Average compute 0.001359 is 1.1% of average load 0.120364 LDB: TIME 11953.3 LOAD: AVG 0.120364 MAX 0.166215 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.785 MB LDB: TIME 11953.3 LOAD: AVG 0.120364 MAX 0.166215 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.008 MB LDB: TIME 11953.3 LOAD: AVG 0.120364 MAX 0.166215 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11953.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11953.3 PRESSURE: 4541000 133.684 109.605 -33.174 109.604 177.057 -16.3831 -33.1737 -16.3825 191.37 GPRESSURE: 4541000 183.857 134.326 -30.8791 139.696 185.734 -45.6121 -117.893 64.7439 226.969 PRESSAVG: 4541000 -12.111 16.8265 -16.2686 16.8265 12.8968 -20.2488 -16.2685 -20.2489 7.55167 GPRESSAVG: 4541000 -12.1431 17.1923 -16.1183 16.9743 12.8789 -20.266 -16.5798 -19.7369 7.48547 TIMING: 4541000 CPU: 11951.5, 0.00262314/step Wall: 11951.5, 0.00262314/step, 3.9777 hours remaining, 212.785156 MB of memory in use. ENERGY: 4541000 635.5726 1882.7166 1851.2513 100.5261 -213312.1018 18341.6273 0.0000 0.0000 34801.2623 -155699.1456 301.2772 -190500.4079 -155601.0844 299.5245 167.3701 198.8535 560616.5508 2.7791 2.7404 PRESSURE: 4542000 -174.965 -58.4704 12.9119 -58.4701 248.585 -175.5 12.9118 -175.502 82.5223 GPRESSURE: 4542000 -103.016 -19.3657 -10.1459 -72.7248 210.454 -149.692 -4.59912 -206.398 148.933 PRESSAVG: 4542000 0.713685 -16.8622 2.71473 -16.8622 14.0941 -24.222 2.7147 -24.222 -20.0063 GPRESSAVG: 4542000 0.437496 -17.2867 2.51296 -16.7619 14.0443 -24.3735 2.8439 -23.9356 -19.7266 TIMING: 4542000 CPU: 11954.1, 0.00259061/step Wall: 11954.1, 0.00259061/step, 3.92766 hours remaining, 213.246094 MB of memory in use. ENERGY: 4542000 636.6397 1874.2006 1839.7274 110.6444 -213036.8837 18300.1521 0.0000 0.0000 34766.8256 -155508.6939 300.9791 -190275.5196 -155410.8877 299.2204 52.0475 85.4567 561477.1504 -1.7328 -1.7483 PRESSURE: 4543000 -120.654 56.3662 -1.90069 56.367 -249.339 7.09324 -1.8993 7.09479 -259.415 GPRESSURE: 4543000 -104.224 21.3198 84.6026 8.38328 -218.641 -52.6938 -42.866 63.7483 -197.33 PRESSAVG: 4543000 8.76949 21.3366 26.703 21.3365 15.9005 2.06796 26.703 2.06802 -24.8256 GPRESSAVG: 4543000 8.96024 21.6894 26.5404 21.162 16.0697 2.69341 26.722 1.71388 -25.312 TIMING: 4543000 CPU: 11956.7, 0.00259658/step Wall: 11956.7, 0.00259658/step, 3.93598 hours remaining, 213.246094 MB of memory in use. ENERGY: 4543000 595.5047 1902.5890 1849.4902 104.9721 -212329.2395 17840.0913 0.0000 0.0000 34471.3578 -155565.2344 298.4212 -190036.5921 -155472.1513 299.9311 -209.8025 -173.3986 563088.2959 -0.0519 -0.0940 PRESSURE: 4544000 -259.296 60.506 51.0749 60.5062 -127.492 -119.635 51.0756 -119.635 -390.311 GPRESSURE: 4544000 -260.461 -13.8083 68.9503 58.2609 -98.9905 -64.5894 -59.6941 -149.251 -324.637 PRESSAVG: 4544000 14.6707 -34.7459 30.3662 -34.7459 -15.2239 19.4854 30.3661 19.4854 -12.226 GPRESSAVG: 4544000 14.4554 -34.7958 30.2867 -34.5605 -15.3401 19.6272 30.5065 19.6452 -11.9886 TIMING: 4544000 CPU: 11959.3, 0.00260238/step Wall: 11959.3, 0.00260238/step, 3.94406 hours remaining, 213.246094 MB of memory in use. ENERGY: 4544000 648.0026 1896.2462 1855.3140 103.1497 -212614.3516 17827.1424 0.0000 0.0000 34605.4455 -155679.0511 299.5820 -190284.4966 -155580.9598 299.7301 -259.0331 -228.0294 563964.3275 -4.2597 -4.2911 LDB: ============= START OF LOAD BALANCING ============== 11963.4 LDB: ============== END OF LOAD BALANCING =============== 11963.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11963.4 LDB: ============= START OF LOAD BALANCING ============== 11963.7 LDB: Largest compute 5797 load 0.025694 is 21.3% of average load 0.120395 LDB: Average compute 0.001358 is 1.1% of average load 0.120395 LDB: TIME 11963.7 LOAD: AVG 0.120395 MAX 0.16497 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.074 MB LDB: TIME 11963.7 LOAD: AVG 0.120395 MAX 0.16497 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: TIME 11963.7 LOAD: AVG 0.120395 MAX 0.16497 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: ============== END OF LOAD BALANCING =============== 11963.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11963.7 PRESSURE: 4545000 140.088 51.4924 -44.0931 51.4924 -48.8764 -7.70877 -44.0935 -7.7088 205.545 GPRESSURE: 4545000 160.782 101.484 -99.1412 22.9076 -19.3797 47.2931 -32.6689 -47.0846 255.157 PRESSAVG: 4545000 15.351 14.7959 -2.17746 14.7958 18.7584 20.4019 -2.17748 20.4018 -13.0643 GPRESSAVG: 4545000 15.2407 14.9087 -1.63075 14.7324 18.9505 20.1601 -2.17943 20.1615 -13.2594 TIMING: 4545000 CPU: 11961.9, 0.00260773/step Wall: 11961.9, 0.00260773/step, 3.95143 hours remaining, 211.554688 MB of memory in use. ENERGY: 4545000 632.1108 1896.1130 1853.8310 100.8043 -213327.7787 18466.0528 0.0000 0.0000 34798.3919 -155580.4749 301.2524 -190378.8668 -155480.5966 299.6577 98.9190 132.1864 562315.4960 7.0150 6.9773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4545000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4545000 WRITING COORDINATES TO RESTART FILE AT STEP 4545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4546000 -170.034 29.7245 -167.231 29.7233 1.49198 176.461 -167.231 176.459 112.406 GPRESSURE: 4546000 -70.492 5.1419 -190.683 -24.9605 -13.5361 140.082 -200.435 183.886 130.383 PRESSAVG: 4546000 20.2989 0.0348826 11.0929 0.0349001 31.2393 -5.74636 11.0928 -5.74637 -17.0315 GPRESSAVG: 4546000 20.1943 0.136679 10.7184 -0.202708 31.1278 -5.84502 11.0877 -5.3376 -17.0559 TIMING: 4546000 CPU: 11964.5, 0.00261159/step Wall: 11964.5, 0.00261159/step, 3.95656 hours remaining, 211.554688 MB of memory in use. ENERGY: 4546000 630.1549 1887.1766 1867.2032 113.0119 -212974.3079 18144.0012 0.0000 0.0000 34504.8317 -155827.9286 298.7110 -190332.7603 -155731.3533 299.7071 -18.7120 15.4516 562346.4241 11.5022 11.4221 PRESSURE: 4547000 -353.504 -65.2675 -184.972 -65.268 -5.02042 -121.627 -184.972 -121.629 -185.281 GPRESSURE: 4547000 -354.66 -39.1625 -151.517 8.24698 58.139 -118.188 -132.037 -48.6767 -138.653 PRESSAVG: 4547000 -18.7337 -11.7964 -15.3606 -11.7964 8.44469 -24.4235 -15.3606 -24.4235 9.62264 GPRESSAVG: 4547000 -18.9103 -11.9112 -15.1371 -11.4116 8.50122 -24.2516 -15.8262 -24.4524 9.71139 TIMING: 4547000 CPU: 11967.1, 0.00260035/step Wall: 11967.1, 0.00260035/step, 3.93881 hours remaining, 211.554688 MB of memory in use. ENERGY: 4547000 659.8464 1848.9536 1869.8772 103.1266 -212782.1707 18141.8471 0.0000 0.0000 34422.2098 -155736.3099 297.9957 -190158.5197 -155645.2859 299.0119 -181.2685 -145.0578 565329.2410 -0.2221 -0.2326 PRESSURE: 4548000 -8.20712 244.929 -85.5484 244.928 -90.4446 -66.9709 -85.5478 -66.9698 -284.58 GPRESSURE: 4548000 35.9773 213.267 -6.14322 164.48 -32.2052 33.2983 -72.1125 -69.7679 -286.101 PRESSAVG: 4548000 -1.50128 16.3726 -7.30151 16.3726 7.53448 1.23087 -7.30151 1.23082 14.508 GPRESSAVG: 4548000 -1.36896 16.4829 -7.33016 16.4328 7.4297 1.28968 -6.99246 0.868599 14.3674 TIMING: 4548000 CPU: 11969.7, 0.00259847/step Wall: 11969.7, 0.00259847/step, 3.93523 hours remaining, 211.554688 MB of memory in use. ENERGY: 4548000 644.5819 1813.7633 1858.3968 117.5405 -213101.8278 18139.5270 0.0000 0.0000 34856.2690 -155671.7494 301.7534 -190528.0183 -155577.1016 299.4869 -127.7439 -94.1097 565169.4548 6.8471 6.8094 LDB: ============= START OF LOAD BALANCING ============== 11973.8 LDB: ============== END OF LOAD BALANCING =============== 11973.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11973.8 LDB: ============= START OF LOAD BALANCING ============== 11974.1 LDB: Largest compute 5797 load 0.024688 is 20.5% of average load 0.120357 LDB: Average compute 0.001364 is 1.1% of average load 0.120357 LDB: TIME 11974.1 LOAD: AVG 0.120357 MAX 0.168276 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 11974.1 LOAD: AVG 0.120357 MAX 0.168276 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: TIME 11974.1 LOAD: AVG 0.120357 MAX 0.168276 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: ============== END OF LOAD BALANCING =============== 11974.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11974.1 PRESSURE: 4549000 -105.474 10.9969 35.5359 10.9965 -193.466 -13.3197 35.5362 -13.3197 293.886 GPRESSURE: 4549000 -83.2688 -3.35039 110.98 28.3453 -119.72 30.4851 -34.54 -64.9335 293.169 PRESSAVG: 4549000 -5.24338 11.3186 -3.14456 11.3186 -19.3154 -9.21674 -3.14457 -9.21674 13.5209 GPRESSAVG: 4549000 -5.24977 11.4073 -2.96245 11.1848 -19.4948 -8.84276 -3.10645 -9.36972 13.5385 TIMING: 4549000 CPU: 11972.3, 0.00260613/step Wall: 11972.3, 0.00260613/step, 3.94611 hours remaining, 211.527344 MB of memory in use. ENERGY: 4549000 651.5846 1923.0665 1883.5056 118.0917 -213127.7817 18236.9645 0.0000 0.0000 34441.0265 -155873.5422 298.1586 -190314.5687 -155774.8127 299.4360 -1.6845 30.0600 562045.8265 -3.6793 -3.7353 PRESSURE: 4550000 78.319 -21.7321 40.4749 -21.7335 -154.09 -85.3547 40.4739 -85.3558 -206.742 GPRESSURE: 4550000 113.577 -108.869 17.2814 24.0733 -94.9963 -89.4819 137.554 1.70029 -211.483 PRESSAVG: 4550000 1.72498 11.8729 13.0289 11.8729 -17.1026 10.8246 13.0289 10.8246 17.1502 GPRESSAVG: 4550000 1.56609 12.0491 13.0287 11.8153 -17.1596 10.1986 13.1724 11.1507 17.2491 TIMING: 4550000 CPU: 11974.9, 0.00259968/step Wall: 11974.9, 0.00259968/step, 3.93562 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4550000 640.9919 1878.5185 1884.3947 118.7701 -212669.0346 18026.6895 0.0000 0.0000 34497.0320 -155622.6379 298.6435 -190119.6699 -155529.3692 298.9695 -94.1707 -64.3009 562576.9901 0.5909 0.5519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4550000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4550000 WRITING COORDINATES TO RESTART FILE AT STEP 4550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4551000 -15.221 40.9065 -146.15 40.9066 29.3523 -68.3503 -146.151 -68.3506 2.59603 GPRESSURE: 4551000 48.877 80.3745 -136.405 -7.17788 49.7352 -59.491 -104.304 0.650444 10.7601 PRESSAVG: 4551000 9.19447 -5.77203 15.9114 -5.77201 42.0269 -1.29431 15.9114 -1.29429 -37.6931 GPRESSAVG: 4551000 9.23256 -6.12473 15.7613 -5.28904 42.0942 -1.2779 15.6069 -1.76021 -37.8521 TIMING: 4551000 CPU: 11977.5, 0.00261185/step Wall: 11977.5, 0.00261185/step, 3.95332 hours remaining, 211.527344 MB of memory in use. ENERGY: 4551000 604.3504 1921.6777 1856.4664 99.0787 -212579.4959 17939.9404 0.0000 0.0000 34761.7647 -155396.2176 300.9353 -190157.9823 -155306.6661 300.0403 5.5758 36.4574 561330.6056 4.5094 4.4915 PRESSURE: 4552000 -19.2219 -33.1906 -61.755 -33.1897 156.08 -14.7346 -61.756 -14.7343 -42.0589 GPRESSURE: 4552000 64.0607 -7.96668 -121.522 -32.5238 189.956 30.4818 -65.8184 -45.156 -59.6157 PRESSAVG: 4552000 6.06541 34.0174 -8.55956 34.0174 -8.61888 -13.8527 -8.55957 -13.8527 15.4299 GPRESSAVG: 4552000 6.24356 34.0929 -8.78138 33.6515 -8.66726 -13.5349 -7.94006 -13.6165 15.4548 TIMING: 4552000 CPU: 11980.1, 0.00258107/step Wall: 11980.1, 0.00258107/step, 3.90603 hours remaining, 211.527344 MB of memory in use. ENERGY: 4552000 666.7046 1867.5247 1839.5823 108.4319 -212932.5166 18155.9524 0.0000 0.0000 34752.0397 -155542.2810 300.8511 -190294.3207 -155439.3532 300.1373 31.5996 64.8004 561379.1386 4.2922 4.3437 LDB: ============= START OF LOAD BALANCING ============== 11984.2 LDB: ============== END OF LOAD BALANCING =============== 11984.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11984.2 LDB: ============= START OF LOAD BALANCING ============== 11984.5 LDB: Largest compute 5797 load 0.025299 is 21.0% of average load 0.120199 LDB: Average compute 0.001368 is 1.1% of average load 0.120199 LDB: TIME 11984.5 LOAD: AVG 0.120199 MAX 0.16707 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.938 MB LDB: TIME 11984.5 LOAD: AVG 0.120199 MAX 0.16707 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.137 MB LDB: TIME 11984.5 LOAD: AVG 0.120199 MAX 0.16707 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.137 MB LDB: ============== END OF LOAD BALANCING =============== 11984.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11984.5 PRESSURE: 4553000 -81.4697 1.12611 149.878 1.12688 209.963 -36.9669 149.877 -36.9654 141.128 GPRESSURE: 4553000 -39.6797 10.4332 202.595 -2.25408 228.876 3.59545 163.271 -38.054 186.569 PRESSAVG: 4553000 -6.82704 11.2842 9.71987 11.2842 -4.39848 24.0725 9.71989 24.0725 8.83766 GPRESSAVG: 4553000 -7.12669 11.2984 10.181 11.6103 -4.30165 24.4084 9.24973 24.1602 9.02821 TIMING: 4553000 CPU: 11982.7, 0.0026104/step Wall: 11982.7, 0.0026104/step, 3.94969 hours remaining, 211.125000 MB of memory in use. ENERGY: 4553000 621.7522 1859.6340 1868.7371 110.3296 -213462.8080 18387.4794 0.0000 0.0000 34767.3236 -155847.5521 300.9834 -190614.8757 -155756.4718 299.1519 89.8740 125.2549 562272.5186 -0.7960 -0.8000 PRESSURE: 4554000 211.238 -94.2537 -3.99074 -94.2539 -88.16 66.7313 -3.98966 66.7319 -86.7299 GPRESSURE: 4554000 215.001 -73.1065 -7.23569 -94.0945 -38.2357 22.4959 37.798 58.7467 -53.5499 PRESSAVG: 4554000 4.86399 -12.3884 -4.68591 -12.3884 9.33445 7.51378 -4.68591 7.5138 -2.70774 GPRESSAVG: 4554000 5.25986 -12.1747 -5.13805 -12.625 9.24759 7.35346 -4.44984 7.57448 -3.02679 TIMING: 4554000 CPU: 11985.3, 0.00259483/step Wall: 11985.3, 0.00259483/step, 3.9254 hours remaining, 211.328125 MB of memory in use. ENERGY: 4554000 604.8902 1839.4667 1847.9190 109.3542 -212898.0167 18191.3660 0.0000 0.0000 34295.4523 -156009.5684 296.8984 -190305.0207 -155912.2131 298.5554 12.1159 41.0719 563052.1758 3.8302 3.8269 PRESSURE: 4555000 -186.26 -101.4 16.7257 -101.402 -45.1859 8.58993 16.7253 8.59134 -13.7636 GPRESSURE: 4555000 -182.512 -88.4493 -82.0364 -138.242 20.7722 2.50526 34.0373 9.01148 26.9635 PRESSAVG: 4555000 -31.0019 1.1927 0.90902 1.19268 24.9789 26.3247 0.908996 26.3248 -20.8014 GPRESSAVG: 4555000 -31.2365 0.323923 0.830622 1.50464 24.9803 26.4736 0.625687 25.8279 -20.8433 TIMING: 4555000 CPU: 11987.9, 0.00259611/step Wall: 11987.9, 0.00259611/step, 3.92662 hours remaining, 211.328125 MB of memory in use. ENERGY: 4555000 684.0383 1919.7438 1851.2706 114.9578 -213275.5937 18203.8895 0.0000 0.0000 34592.8578 -155908.8358 299.4730 -190501.6936 -155814.1921 298.5245 -81.7366 -44.9253 561277.3746 -8.9414 -9.0332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4555000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4555000 WRITING COORDINATES TO RESTART FILE AT STEP 4555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4556000 -185.661 -91.1684 8.75533 -91.1679 -24.7007 68.3186 8.75585 68.319 117.294 GPRESSURE: 4556000 -118.805 -154.979 49.183 -108.717 75.9062 149.214 17.4354 37.1398 57.9882 PRESSAVG: 4556000 -15.3794 14.2476 24.5648 14.2475 0.434319 15.0229 24.5649 15.0228 13.5447 GPRESSAVG: 4556000 -15.4772 14.9902 24.7868 13.9148 0.379908 14.7392 24.9091 15.4887 13.3807 TIMING: 4556000 CPU: 11990.7, 0.00275364/step Wall: 11990.7, 0.00275364/step, 4.16411 hours remaining, 211.328125 MB of memory in use. ENERGY: 4556000 634.9775 1874.2112 1864.0222 99.8025 -213503.7281 18439.3550 0.0000 0.0000 34710.4825 -155880.8771 300.4913 -190591.3596 -155792.9726 298.9700 -31.0227 5.0299 563498.3658 -0.4668 -0.5722 LDB: ============= START OF LOAD BALANCING ============== 11994.8 LDB: ============== END OF LOAD BALANCING =============== 11994.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11994.8 LDB: ============= START OF LOAD BALANCING ============== 11995.1 LDB: Largest compute 5797 load 0.023596 is 19.6% of average load 0.120264 LDB: Average compute 0.001366 is 1.1% of average load 0.120264 LDB: TIME 11995.1 LOAD: AVG 0.120264 MAX 0.167907 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.641 MB LDB: TIME 11995.1 LOAD: AVG 0.120264 MAX 0.167907 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: TIME 11995.1 LOAD: AVG 0.120264 MAX 0.167907 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11995.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11995.1 PRESSURE: 4557000 130.994 -56.7726 64.812 -56.7731 -3.06118 100.855 64.8121 100.856 -12.9797 GPRESSURE: 4557000 181.188 13.746 82.7202 -60.9715 -26.6357 128.658 126.493 52.4695 51.3476 PRESSAVG: 4557000 18.0873 -6.48957 1.03415 -6.48956 -7.72952 -25.3913 1.03415 -25.3913 -8.61718 GPRESSAVG: 4557000 18.2143 -6.82378 1.06279 -6.61328 -8.04294 -25.4449 0.48943 -25.4373 -8.27159 TIMING: 4557000 CPU: 11993.3, 0.00260383/step Wall: 11993.3, 0.00260383/step, 3.93684 hours remaining, 211.843750 MB of memory in use. ENERGY: 4557000 650.9493 1861.8972 1882.5818 109.0215 -213240.2733 18406.2025 0.0000 0.0000 34645.1418 -155684.4793 299.9257 -190329.6211 -155590.1336 299.2048 38.3176 68.6334 564920.7718 0.5802 0.6333 PRESSURE: 4558000 -90.8072 76.3378 101.177 76.3379 16.6945 -100.457 101.177 -100.456 -278.019 GPRESSURE: 4558000 -90.9735 64.3977 56.3528 103.019 6.2821 -60.9405 56.5686 -74.3227 -158.182 PRESSAVG: 4558000 8.5303 0.982664 42.3346 0.982651 10.9787 7.40097 42.3346 7.40097 -58.4619 GPRESSAVG: 4558000 8.58826 0.910213 42.3918 1.3093 11.0822 8.0276 42.4559 7.15217 -58.3697 TIMING: 4558000 CPU: 11995.8, 0.0025816/step Wall: 11995.8, 0.0025816/step, 3.90252 hours remaining, 211.843750 MB of memory in use. ENERGY: 4558000 673.0264 1936.3509 1869.1338 122.4201 -212790.4820 18064.2608 0.0000 0.0000 34383.2060 -155742.0841 297.6581 -190125.2901 -155651.8217 299.3330 -117.3771 -80.9577 564004.8132 -12.9843 -12.8997 PRESSURE: 4559000 463.452 -3.33125 -102.313 -3.33047 -45.4887 70.4055 -102.315 70.4049 -27.5255 GPRESSURE: 4559000 465.148 -23.4381 -96.9568 29.3419 -29.5409 70.4019 -39.5175 6.39665 60.8547 PRESSAVG: 4559000 12.9341 10.3244 25.8477 10.3243 1.3802 -3.83646 25.8477 -3.83652 -10.9933 GPRESSAVG: 4559000 12.9625 10.3272 25.425 10.0065 1.39693 -4.42285 26.0036 -3.60771 -11.019 TIMING: 4559000 CPU: 11998.4, 0.00258563/step Wall: 11998.4, 0.00258563/step, 3.90789 hours remaining, 211.843750 MB of memory in use. ENERGY: 4559000 633.3926 1849.4131 1895.7971 120.4005 -213038.3917 18371.9996 0.0000 0.0000 34411.3420 -155756.0468 297.9016 -190167.3888 -155665.1108 299.3621 130.1460 165.4874 562050.4284 1.1070 1.1135 PRESSURE: 4560000 56.1508 -16.1848 -127.544 -16.1831 -156.651 13.451 -127.544 13.4519 -5.43329 GPRESSURE: 4560000 101.357 -98.8682 -149.949 12.0233 -139.532 94.517 -65.8162 30.7862 26.9834 PRESSAVG: 4560000 52.5624 -14.5341 -14.4686 -14.5341 -18.1169 5.13202 -14.4686 5.13201 -10.8873 GPRESSAVG: 4560000 52.4505 -14.6357 -14.5727 -14.1628 -17.9025 5.12846 -14.5187 5.19189 -11.237 TIMING: 4560000 CPU: 12001, 0.00259604/step Wall: 12001, 0.00259604/step, 3.92291 hours remaining, 211.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4560000 647.2238 1853.9487 1881.9393 104.2838 -213195.4303 18185.3366 0.0000 0.0000 34365.7321 -156156.9661 297.5068 -190522.6982 -156056.9571 298.9822 -35.3112 -3.7305 560432.5945 7.8527 7.7703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4560000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4560000 WRITING COORDINATES TO RESTART FILE AT STEP 4560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12005.4 LDB: ============== END OF LOAD BALANCING =============== 12005.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12005.4 LDB: ============= START OF LOAD BALANCING ============== 12005.6 LDB: Largest compute 5797 load 0.025497 is 21.2% of average load 0.120316 LDB: Average compute 0.001365 is 1.1% of average load 0.120316 LDB: TIME 12005.6 LOAD: AVG 0.120316 MAX 0.1666 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 12005.6 LOAD: AVG 0.120316 MAX 0.1666 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 12005.6 LOAD: AVG 0.120316 MAX 0.1666 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 12005.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12005.7 PRESSURE: 4561000 239.994 14.8726 101.941 14.8729 -8.93636 43.6343 101.941 43.6362 153.877 GPRESSURE: 4561000 264.95 -69.3998 32.9189 103.498 12.5318 -13.4431 116.767 59.385 207.703 PRESSAVG: 4561000 19.477 24.5181 -30.4986 24.5182 -27.3778 -0.386339 -30.4986 -0.386373 14.0337 GPRESSAVG: 4561000 19.6991 24.6934 -30.5792 24.1368 -27.5979 -0.217182 -30.7437 -0.570555 14.3495 TIMING: 4561000 CPU: 12003.8, 0.00282889/step Wall: 12003.8, 0.00282889/step, 4.27398 hours remaining, 210.816406 MB of memory in use. ENERGY: 4561000 648.1818 1881.8211 1866.3022 109.0356 -213061.3201 18326.5724 0.0000 0.0000 34473.3375 -155756.0695 298.4383 -190229.4070 -155655.9460 298.9993 128.3114 161.7282 562023.9095 2.0443 2.1502 PRESSURE: 4562000 12.2753 -160.402 -100.067 -160.401 57.6232 81.4441 -100.068 81.4436 -242.136 GPRESSURE: 4562000 59.601 -337.969 -97.1559 -127.755 94.2605 154.625 -54.2704 107.403 -222.06 PRESSAVG: 4562000 -28.7776 4.27834 18.7572 4.27831 3.58401 26.9567 18.7572 26.9566 53.2251 GPRESSAVG: 4562000 -28.5999 4.39168 18.9319 4.29997 3.39719 26.6465 19.195 27.4353 53.0274 TIMING: 4562000 CPU: 12006.4, 0.00258723/step Wall: 12006.4, 0.00258723/step, 3.90816 hours remaining, 210.816406 MB of memory in use. ENERGY: 4562000 633.2505 1849.4528 1882.2460 100.2544 -213340.2806 18358.7504 0.0000 0.0000 34666.0241 -155850.3024 300.1064 -190516.3265 -155760.2266 298.6679 -57.4123 -22.7329 564510.5865 9.3438 9.2749 PRESSURE: 4563000 -249.012 -50.448 41.3416 -50.4475 -120.551 17.2806 41.3414 17.2808 -229.959 GPRESSURE: 4563000 -157.187 -23.3219 19.7095 -94.1741 -121.301 -24.9069 8.11404 42.0257 -224.719 PRESSAVG: 4563000 -7.6331 -0.513231 -12.5245 -0.513199 -11.2675 -5.88109 -12.5245 -5.88108 2.73599 GPRESSAVG: 4563000 -7.67053 -0.540869 -12.6309 -0.713603 -11.2272 -5.62408 -12.3472 -6.49618 2.63146 TIMING: 4563000 CPU: 12009, 0.00259108/step Wall: 12009, 0.00259108/step, 3.91325 hours remaining, 210.816406 MB of memory in use. ENERGY: 4563000 640.8191 1881.0899 1884.8389 98.7234 -212731.8515 17987.6623 0.0000 0.0000 34298.5241 -155940.1938 296.9250 -190238.7179 -155836.9672 298.6016 -199.8407 -167.7358 563000.9139 -5.3882 -5.4221 PRESSURE: 4564000 50.558 -84.1664 110.246 -84.1664 14.856 59.7965 110.247 59.7969 -163.129 GPRESSURE: 4564000 98.4186 -54.2576 149.102 -103.155 35.2483 39.5124 67.7758 71.7951 -124.991 PRESSAVG: 4564000 32.9743 3.0532 4.18279 3.05317 -28.1498 -10.709 4.18278 -10.709 9.03111 GPRESSAVG: 4564000 32.5635 3.03342 4.23007 3.00672 -28.0501 -10.4624 4.22588 -10.7309 9.5393 TIMING: 4564000 CPU: 12011.6, 0.0025836/step Wall: 12011.6, 0.0025836/step, 3.90123 hours remaining, 210.816406 MB of memory in use. ENERGY: 4564000 624.7104 1883.0789 1856.3162 92.8807 -213065.3667 18129.0934 0.0000 0.0000 34587.5096 -155891.7774 299.4267 -190479.2871 -155799.6975 298.3240 -32.5716 2.8920 562391.8453 4.6185 4.6842 LDB: ============= START OF LOAD BALANCING ============== 12015.8 LDB: ============== END OF LOAD BALANCING =============== 12015.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12015.8 LDB: ============= START OF LOAD BALANCING ============== 12016 LDB: Largest compute 5797 load 0.025503 is 21.2% of average load 0.120231 LDB: Average compute 0.001364 is 1.1% of average load 0.120231 LDB: TIME 12016 LOAD: AVG 0.120231 MAX 0.168054 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 12016 LOAD: AVG 0.120231 MAX 0.168054 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: TIME 12016 LOAD: AVG 0.120231 MAX 0.168054 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: ============== END OF LOAD BALANCING =============== 12016 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12016 PRESSURE: 4565000 57.9237 -137.347 98.1761 -137.346 -8.7907 -149.354 98.1762 -149.354 -34.3677 GPRESSURE: 4565000 72.8051 -165.311 85.9739 -89.4072 42.9694 -96.552 141.056 -199.77 -9.61307 PRESSAVG: 4565000 -9.41044 24.8898 -10.9205 24.8898 -18.5633 -12.188 -10.9205 -12.188 34.9271 GPRESSAVG: 4565000 -9.2894 25.0359 -10.7387 24.787 -18.4151 -12.0386 -11.2506 -11.411 34.7246 TIMING: 4565000 CPU: 12014.2, 0.00260951/step Wall: 12014.2, 0.00260951/step, 3.93964 hours remaining, 211.527344 MB of memory in use. ENERGY: 4565000 675.3353 1839.6391 1867.4414 102.9595 -213090.6740 18371.2346 0.0000 0.0000 34481.3128 -155752.7512 298.5074 -190234.0640 -155658.3376 298.7092 4.9218 35.3872 561973.0601 2.3178 2.3400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4565000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4565000 WRITING COORDINATES TO RESTART FILE AT STEP 4565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4566000 -110.905 -39.5255 101.604 -39.5255 -311.126 -32.1687 101.605 -32.1682 -19.4259 GPRESSURE: 4566000 -56.5098 -78.9682 110.16 6.78089 -274.958 -30.796 108.474 -9.96193 -4.39938 PRESSAVG: 4566000 30.9976 0.368265 4.47589 0.368255 -24.1617 23.0146 4.47589 23.0146 -8.94349 GPRESSAVG: 4566000 31.2053 0.0773483 4.01867 0.61489 -23.9818 22.8961 4.58043 22.4697 -9.03566 TIMING: 4566000 CPU: 12016.8, 0.00261425/step Wall: 12016.8, 0.00261425/step, 3.94606 hours remaining, 211.527344 MB of memory in use. ENERGY: 4566000 664.5458 1869.7205 1840.6372 105.6974 -212816.5051 17880.7721 0.0000 0.0000 34456.3582 -155998.7737 298.2913 -190455.1320 -155906.8792 298.7216 -147.1523 -111.9558 562395.6369 -0.7025 -0.6041 PRESSURE: 4567000 25.7009 112.285 -114.443 112.284 74.6592 32.0795 -114.441 32.0804 142.154 GPRESSURE: 4567000 15.5786 176.306 -147.393 78.7614 152.448 18.283 -122.229 69.5167 168.121 PRESSAVG: 4567000 1.87596 -18.519 2.98011 -18.519 -3.56514 37.8022 2.98006 37.8022 -18.6129 GPRESSAVG: 4567000 1.73836 -18.4001 3.18887 -18.7863 -3.31424 38.048 3.28968 37.8108 -18.6755 TIMING: 4567000 CPU: 12019.4, 0.00259492/step Wall: 12019.4, 0.00259492/step, 3.91616 hours remaining, 211.527344 MB of memory in use. ENERGY: 4567000 636.9970 1902.0720 1830.5458 110.4560 -213418.7755 18401.1842 0.0000 0.0000 34443.2133 -156094.3072 298.1775 -190537.5205 -156000.7212 298.4396 80.8380 112.0491 561539.0792 -6.7673 -6.7505 PRESSURE: 4568000 143.572 -61.4601 37.2456 -61.4596 -44.0628 97.5935 37.2455 97.5935 214.935 GPRESSURE: 4568000 177.164 -114.246 133.939 104.474 11.015 70.3616 -60.2688 58.4594 232.571 PRESSAVG: 4568000 20.0229 4.47843 -9.26181 4.47835 -41.377 13.137 -9.26179 13.1369 26.5628 GPRESSAVG: 4568000 19.8871 4.24574 -9.43004 4.50857 -41.0953 13.1067 -9.47313 13.4228 26.7573 TIMING: 4568000 CPU: 12022, 0.00260341/step Wall: 12022, 0.00260341/step, 3.92826 hours remaining, 211.527344 MB of memory in use. ENERGY: 4568000 634.0582 1904.4146 1841.7552 95.3270 -213220.6930 18340.8614 0.0000 0.0000 34570.4909 -155833.7857 299.2794 -190404.2766 -155742.0733 298.2737 104.8147 140.2499 561779.4841 1.7362 1.8497 LDB: ============= START OF LOAD BALANCING ============== 12026.2 LDB: ============== END OF LOAD BALANCING =============== 12026.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12026.2 LDB: ============= START OF LOAD BALANCING ============== 12026.4 LDB: Largest compute 5797 load 0.025336 is 21.1% of average load 0.120280 LDB: Average compute 0.001366 is 1.1% of average load 0.120280 LDB: TIME 12026.4 LOAD: AVG 0.12028 MAX 0.165434 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.07 MB LDB: TIME 12026.4 LOAD: AVG 0.12028 MAX 0.165434 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.145 MB LDB: TIME 12026.4 LOAD: AVG 0.12028 MAX 0.165434 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12026.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12026.4 PRESSURE: 4569000 -407.578 -71.4886 -86.4915 -71.4885 -119.934 21.235 -86.4918 21.2344 14.123 GPRESSURE: 4569000 -389.256 -36.8263 -61.7765 -75.2401 -91.1658 -15.5709 -102.318 -37.7101 69.8769 PRESSAVG: 4569000 -15.8751 -21.1712 -18.3425 -21.1712 -3.08444 -7.44114 -18.3425 -7.44112 23.9114 GPRESSAVG: 4569000 -15.6082 -20.8063 -18.4221 -21.4605 -3.00426 -7.80934 -18.1691 -7.66816 23.7639 TIMING: 4569000 CPU: 12024.6, 0.00260642/step Wall: 12024.6, 0.00260642/step, 3.93208 hours remaining, 212.101562 MB of memory in use. ENERGY: 4569000 649.9876 1879.7849 1894.3895 106.3612 -212625.9825 17961.9758 0.0000 0.0000 34142.2454 -155991.2380 295.5720 -190133.4834 -155899.8221 298.4401 -171.1297 -136.8484 563413.5087 1.6506 1.7172 PRESSURE: 4570000 -133.37 71.2236 8.7943 71.2238 -18.0169 99.3495 8.7953 99.3511 -104.048 GPRESSURE: 4570000 -70.1441 99.4347 95.4433 100.233 -46.0786 69.4847 8.38494 117.419 -45.3838 PRESSAVG: 4570000 6.53937 4.05321 -25.8475 4.05322 -14.6795 11.5368 -25.8475 11.5368 22.241 GPRESSAVG: 4570000 6.57543 3.43467 -25.8061 4.56569 -14.9859 12.1407 -25.5977 11.8896 22.2558 TIMING: 4570000 CPU: 12027.2, 0.00259498/step Wall: 12027.2, 0.00259498/step, 3.91409 hours remaining, 212.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4570000 629.9142 1857.7578 1869.8261 108.3057 -212786.8260 18123.6637 0.0000 0.0000 34323.7838 -155873.5746 297.1436 -190197.3585 -155781.2407 298.0983 -85.1453 -53.8689 563274.7525 4.7003 4.6151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4570000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4570000 WRITING COORDINATES TO RESTART FILE AT STEP 4570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4571000 44.6542 20.921 -21.3123 20.9206 -60.4261 -34.264 -21.3122 -34.2636 163.086 GPRESSURE: 4571000 54.1668 -4.60724 -59.9696 18.697 9.94235 -56.6276 5.04972 22.1374 165.667 PRESSAVG: 4571000 -12.2394 -22.4402 19.7585 -22.4402 10.3791 -14.8633 19.7585 -14.8633 0.0809046 GPRESSAVG: 4571000 -12.2165 -22.1293 19.7739 -22.7628 10.5107 -15.2971 19.1922 -15.2264 0.0234399 TIMING: 4571000 CPU: 12029.9, 0.00266589/step Wall: 12029.9, 0.00266589/step, 4.02031 hours remaining, 212.226562 MB of memory in use. ENERGY: 4571000 597.1141 1885.9929 1871.9906 108.7352 -212543.3505 17964.8338 0.0000 0.0000 34892.6134 -155222.0705 302.0680 -190114.6839 -155129.4422 299.3022 49.1047 76.5919 562215.3911 -0.5931 -0.5608 PRESSURE: 4572000 -101.697 -37.1962 38.0964 -37.1962 -67.0435 71.003 38.0971 71.0024 -136.196 GPRESSURE: 4572000 -24.1946 -57.3431 33.9352 -22.3088 -11.5672 43.5078 5.67657 50.8203 -169.129 PRESSAVG: 4572000 22.7024 -9.37356 7.74015 -9.37355 -8.9548 -4.66648 7.74016 -4.66647 -20.5574 GPRESSAVG: 4572000 22.8447 -9.15926 7.5083 -9.91405 -8.98068 -4.24087 8.12834 -4.27593 -20.5798 TIMING: 4572000 CPU: 12032.5, 0.0025955/step Wall: 12032.5, 0.0025955/step, 3.91343 hours remaining, 212.226562 MB of memory in use. ENERGY: 4572000 598.1690 1842.5326 1862.4053 104.4057 -212010.8683 17836.5474 0.0000 0.0000 34778.5024 -154988.3060 301.0802 -189766.8084 -154898.0644 300.3720 -101.6458 -68.2968 564518.8669 -2.2699 -2.2386 LDB: ============= START OF LOAD BALANCING ============== 12036.6 LDB: ============== END OF LOAD BALANCING =============== 12036.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12036.6 LDB: ============= START OF LOAD BALANCING ============== 12036.9 LDB: Largest compute 5797 load 0.023743 is 19.7% of average load 0.120271 LDB: Average compute 0.001367 is 1.1% of average load 0.120271 LDB: TIME 12036.9 LOAD: AVG 0.120271 MAX 0.166156 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 12036.9 LOAD: AVG 0.120271 MAX 0.166156 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 12036.9 LOAD: AVG 0.120271 MAX 0.166156 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: ============== END OF LOAD BALANCING =============== 12036.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12036.9 PRESSURE: 4573000 -35.8925 33.6209 22.4966 33.6226 -188.935 -43.8683 22.4975 -43.8677 -131.849 GPRESSURE: 4573000 -13.8343 55.2116 27.9575 -62.4741 -123.579 15.9089 -60.8146 -83.299 -132.672 PRESSAVG: 4573000 2.63102 -10.4649 6.63313 -10.4649 -0.429236 18.4399 6.6331 18.4399 11.7565 GPRESSAVG: 4573000 2.28218 -10.6732 7.077 -10.0293 -0.31198 18.4441 6.36725 18.037 11.6369 TIMING: 4573000 CPU: 12035.1, 0.00262519/step Wall: 12035.1, 0.00262519/step, 3.95748 hours remaining, 211.066406 MB of memory in use. ENERGY: 4573000 645.5220 1842.5014 1861.2158 100.1491 -212729.9364 17997.4710 0.0000 0.0000 34836.3039 -155446.7732 301.5806 -190283.0770 -155359.0297 300.9138 -118.8922 -90.0282 561744.2121 4.6528 4.5357 PRESSURE: 4574000 -161.029 -62.8267 85.3535 -62.8275 -254.954 26.2647 85.3524 26.2652 -181.803 GPRESSURE: 4574000 -157.742 -102.662 140.644 -82.9264 -190.747 -0.552436 133.44 74.435 -157.104 PRESSAVG: 4574000 3.57072 7.32306 -32.7767 7.32307 -4.90174 -8.85554 -32.7767 -8.8555 3.28863 GPRESSAVG: 4574000 3.51237 6.74614 -33.1428 7.35499 -4.93337 -9.26146 -33.1201 -8.70206 3.54037 TIMING: 4574000 CPU: 12037.7, 0.00260379/step Wall: 12037.7, 0.00260379/step, 3.92449 hours remaining, 211.066406 MB of memory in use. ENERGY: 4574000 649.1135 1828.4849 1883.9839 116.0257 -212872.6464 18091.9632 0.0000 0.0000 34731.2796 -155571.7956 300.6714 -190303.0752 -155466.9362 299.8654 -199.2620 -168.5312 562829.0232 0.6525 0.7065 PRESSURE: 4575000 -48.571 97.2661 -31.5578 97.267 -82.3469 2.86948 -31.5578 2.8709 -178.67 GPRESSURE: 4575000 -7.43417 82.1802 2.79744 78.7084 -138.768 -24.5035 -28.5534 31.4089 -65.9787 PRESSAVG: 4575000 -19.0523 -30.3677 51.6191 -30.3677 5.35738 -2.96407 51.6191 -2.96412 10.209 GPRESSAVG: 4575000 -18.7634 -30.3625 52.0253 -30.1167 5.25516 -2.68407 52.0369 -3.52074 9.81741 TIMING: 4575000 CPU: 12040.3, 0.00258925/step Wall: 12040.3, 0.00258925/step, 3.90185 hours remaining, 211.066406 MB of memory in use. ENERGY: 4575000 686.8218 1865.9038 1846.9983 98.8703 -213160.4601 18180.4226 0.0000 0.0000 34383.8415 -156097.6016 297.6636 -190481.4432 -156004.6891 298.8433 -103.1961 -70.7268 561700.9754 -1.1620 -1.2303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4575000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4575000 WRITING COORDINATES TO RESTART FILE AT STEP 4575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4576000 3.37424 -63.2673 80.9911 -63.2668 -312.591 -96.0769 80.9903 -96.0766 -305.889 GPRESSURE: 4576000 25.0129 -30.374 24.2217 -41.1185 -294.855 -182.408 93.1095 -43.8771 -246.573 PRESSAVG: 4576000 32.3325 -25.0421 -10.1079 -25.0421 -63.7689 11.1097 -10.1079 11.1097 24.7443 GPRESSAVG: 4576000 32.2361 -25.0293 -10.5768 -25.5605 -63.7422 10.687 -10.6085 11.5358 24.7545 TIMING: 4576000 CPU: 12042.9, 0.00261343/step Wall: 12042.9, 0.00261343/step, 3.93757 hours remaining, 211.191406 MB of memory in use. ENERGY: 4576000 644.8862 1844.5173 1825.2012 92.1860 -212845.6872 17885.3912 0.0000 0.0000 34561.7125 -155991.7928 299.2034 -190553.5053 -155898.0011 298.4260 -205.0351 -172.1383 561705.1219 -2.2307 -2.2505 LDB: ============= START OF LOAD BALANCING ============== 12047.1 LDB: ============== END OF LOAD BALANCING =============== 12047.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12047.1 LDB: ============= START OF LOAD BALANCING ============== 12047.3 LDB: Largest compute 5797 load 0.025971 is 21.6% of average load 0.120288 LDB: Average compute 0.001369 is 1.1% of average load 0.120288 LDB: TIME 12047.3 LOAD: AVG 0.120288 MAX 0.162684 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.074 MB LDB: TIME 12047.3 LOAD: AVG 0.120288 MAX 0.162684 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: TIME 12047.3 LOAD: AVG 0.120288 MAX 0.162684 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: ============== END OF LOAD BALANCING =============== 12047.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12047.3 PRESSURE: 4577000 -9.61803 -31.3262 52.1021 -31.3263 34.237 164.417 52.1028 164.417 159.59 GPRESSURE: 4577000 66.8174 -63.5039 -15.8907 -62.1659 56.9709 90.3194 30.7981 139.988 154.733 PRESSAVG: 4577000 -12.4401 -16.5915 7.03434 -16.5915 25.4388 14.264 7.03431 14.264 13.0629 GPRESSAVG: 4577000 -12.7739 -16.1383 7.11333 -16.6061 25.4725 14.216 7.6506 14.3244 13.3187 TIMING: 4577000 CPU: 12045.5, 0.00260439/step Wall: 12045.5, 0.00260439/step, 3.92323 hours remaining, 212.156250 MB of memory in use. ENERGY: 4577000 653.1070 1882.7499 1850.7591 96.8933 -213645.5849 18458.4477 0.0000 0.0000 34475.8488 -156227.7791 298.4601 -190703.6279 -156137.7861 297.9623 61.4031 92.8405 562417.1670 8.6872 8.6724 PRESSURE: 4578000 -32.4951 206.109 74.2135 206.109 254.66 -106.801 74.2143 -106.798 179.522 GPRESSURE: 4578000 33.1055 182.858 270.269 256.492 268.748 -151.334 -53.8713 -107.322 187.227 PRESSAVG: 4578000 -5.26844 12.6249 -4.32895 12.6248 13.2259 7.02156 -4.32891 7.02156 -11.7363 GPRESSAVG: 4578000 -5.26656 12.2753 -3.61432 12.8042 12.9531 7.42024 -5.4373 6.92573 -11.6796 TIMING: 4578000 CPU: 12048.1, 0.00259722/step Wall: 12048.1, 0.00259722/step, 3.91171 hours remaining, 212.355469 MB of memory in use. ENERGY: 4578000 621.9886 1920.3088 1844.3162 111.3976 -213100.6544 18249.3175 0.0000 0.0000 34464.4431 -155888.8826 298.3613 -190353.3258 -155783.4358 297.9668 133.8957 163.0271 561586.5935 -1.2596 -1.3310 PRESSURE: 4579000 27.0696 -151.227 79.7435 -151.228 -66.5379 86.6776 79.7418 86.6773 -63.2576 GPRESSURE: 4579000 58.8749 -134.697 94.4797 -87.4821 -0.46563 111.71 13.4698 47.2819 -65.4177 PRESSAVG: 4579000 28.7908 35.0922 26.9213 35.0922 -40.3077 28.4326 26.9212 28.4327 10.2492 GPRESSAVG: 4579000 28.8741 35.2448 25.9683 35.1603 -40.3068 28.4378 27.4534 27.8932 10.1911 TIMING: 4579000 CPU: 12050.7, 0.00258889/step Wall: 12050.7, 0.00258889/step, 3.89844 hours remaining, 212.355469 MB of memory in use. ENERGY: 4579000 641.3055 1914.3778 1828.1689 94.2335 -213194.9107 18115.4817 0.0000 0.0000 34348.2554 -156253.0879 297.3555 -190601.3433 -156156.6981 298.1428 -34.2420 -2.3361 560374.5373 -0.4226 -0.4139 PRESSURE: 4580000 199.273 -29.6598 157.503 -29.6609 53.8949 1.42205 157.503 1.42171 -254.144 GPRESSURE: 4580000 211.779 -91.0152 278.834 -39.3367 32.0102 70.9049 77.9172 -17.7292 -163.547 PRESSAVG: 4580000 14.0227 -31.6933 8.46242 -31.6932 28.6604 5.27306 8.46244 5.27302 -51.0763 GPRESSAVG: 4580000 13.89 -31.5838 8.61595 -31.9061 28.966 5.58402 8.43341 5.91595 -51.0442 TIMING: 4580000 CPU: 12053.3, 0.00258355/step Wall: 12053.3, 0.00258355/step, 3.88968 hours remaining, 212.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4580000 613.3700 1839.6946 1852.6599 105.8237 -212973.6402 18072.1511 0.0000 0.0000 34523.9500 -155965.9910 298.8765 -190489.9410 -155874.9855 298.6470 -0.3252 26.7472 561112.4764 -2.7977 -2.7294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4580000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4580000 WRITING COORDINATES TO RESTART FILE AT STEP 4580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12057.5 LDB: ============== END OF LOAD BALANCING =============== 12057.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12057.5 LDB: ============= START OF LOAD BALANCING ============== 12057.7 LDB: Largest compute 5797 load 0.024262 is 20.2% of average load 0.120282 LDB: Average compute 0.001363 is 1.1% of average load 0.120282 LDB: TIME 12057.7 LOAD: AVG 0.120282 MAX 0.1642 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.66 MB LDB: TIME 12057.7 LOAD: AVG 0.120282 MAX 0.1642 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.859 MB LDB: TIME 12057.7 LOAD: AVG 0.120282 MAX 0.1642 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12057.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12057.7 PRESSURE: 4581000 134.976 37.6551 40.0437 37.6569 -78.6853 25.4116 40.0443 25.4108 -12.3652 GPRESSURE: 4581000 134.814 -8.34531 76.1194 12.5276 -29.579 33.2284 55.651 -48.3719 44.6936 PRESSAVG: 4581000 31.1587 30.8402 5.94341 30.8402 -22.0186 -28.8385 5.94343 -28.8385 -14.0621 GPRESSAVG: 4581000 31.0033 30.9878 6.20309 30.8526 -21.9918 -29.2214 6.3628 -28.8691 -13.9551 TIMING: 4581000 CPU: 12055.9, 0.00262223/step Wall: 12055.9, 0.00262223/step, 3.94719 hours remaining, 212.093750 MB of memory in use. ENERGY: 4581000 651.5819 1956.8166 1874.5673 103.9996 -212968.8659 18150.4844 0.0000 0.0000 34452.6324 -155778.7838 298.2591 -190231.4162 -155696.8396 299.1728 14.6418 49.9763 562361.0080 -1.6407 -1.6478 PRESSURE: 4582000 205.221 -45.4293 20.6233 -45.4288 174.986 -91.3936 20.6236 -91.3928 279.325 GPRESSURE: 4582000 263.275 -41.3399 -53.1682 -45.4604 213.95 -137.972 -63.2692 -56.9547 264.318 PRESSAVG: 4582000 9.61166 14.4916 -40.516 14.4916 0.195379 -3.56413 -40.5161 -3.56409 8.00524 GPRESSAVG: 4582000 9.87613 14.4011 -40.3993 14.4752 0.198586 -3.34628 -40.8714 -3.60178 7.85068 TIMING: 4582000 CPU: 12058.5, 0.00259564/step Wall: 12058.5, 0.00259564/step, 3.90644 hours remaining, 212.093750 MB of memory in use. ENERGY: 4582000 609.0909 1908.1745 1852.3022 115.7500 -212987.6518 18424.1539 0.0000 0.0000 34732.9076 -155345.2726 300.6855 -190078.1803 -155257.2189 300.0576 219.8442 247.1811 562966.3776 5.9374 5.9751 PRESSURE: 4583000 -34.4224 -90.3587 -60.7873 -90.3592 -294.429 -55.608 -60.7869 -55.609 -123.682 GPRESSURE: 4583000 -53.8994 -157.344 8.90436 -52.8745 -263.913 -6.27145 -58.2464 -85.4482 -33.0043 PRESSAVG: 4583000 30.3846 5.30618 8.67958 5.30615 -12.028 -19.5958 8.6796 -19.5959 -25.5321 GPRESSAVG: 4583000 30.191 5.34843 8.36334 5.48551 -12.1977 -19.568 8.77733 -18.9844 -25.3445 TIMING: 4583000 CPU: 12061.1, 0.00259388/step Wall: 12061.1, 0.00259388/step, 3.90307 hours remaining, 212.093750 MB of memory in use. ENERGY: 4583000 628.0552 1853.9311 1872.6198 105.0724 -212622.6232 17940.1334 0.0000 0.0000 34632.3470 -155590.4644 299.8149 -190222.8113 -155498.0480 299.7839 -150.8447 -116.9389 562363.0442 -2.3918 -2.4504 PRESSURE: 4584000 134.025 166.658 26.9998 166.658 -26.253 -22.0779 26.999 -22.079 170.585 GPRESSURE: 4584000 115.463 62.4297 22.1433 164.281 7.79896 17.8532 2.70938 -112.359 266.523 PRESSAVG: 4584000 15.2383 2.97739 -9.25943 2.97739 -21.5817 -20.2827 -9.25947 -20.2827 9.60686 GPRESSAVG: 4584000 15.2589 2.61482 -9.65329 2.75575 -21.648 -20.0353 -8.86919 -20.4744 9.65003 TIMING: 4584000 CPU: 12063.7, 0.00258868/step Wall: 12063.7, 0.00258868/step, 3.89452 hours remaining, 212.093750 MB of memory in use. ENERGY: 4584000 622.2575 1859.7830 1867.8393 105.6909 -212906.9725 18244.7186 0.0000 0.0000 34489.1263 -155717.5568 298.5750 -190206.6831 -155618.1057 298.4561 92.7857 129.9284 561947.0184 1.0878 1.0870 LDB: ============= START OF LOAD BALANCING ============== 12067.8 LDB: ============== END OF LOAD BALANCING =============== 12067.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12067.8 LDB: ============= START OF LOAD BALANCING ============== 12068.1 LDB: Largest compute 5797 load 0.023287 is 19.4% of average load 0.120347 LDB: Average compute 0.001371 is 1.1% of average load 0.120347 LDB: TIME 12068.1 LOAD: AVG 0.120347 MAX 0.162919 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.352 MB LDB: TIME 12068.1 LOAD: AVG 0.120347 MAX 0.162919 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: TIME 12068.1 LOAD: AVG 0.120347 MAX 0.162919 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12068.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12068.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4585000 WRITING COORDINATES TO RESTART FILE AT STEP 4585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4585000 -157.139 -18.5293 18.5799 -18.529 -129.408 60.3824 18.5791 60.3819 -122.478 GPRESSURE: 4585000 -115.479 9.44943 68.1816 -15.0527 -96.0076 73.3651 0.847197 55.3469 -87.1384 PRESSAVG: 4585000 2.20544 11.98 -62.8151 11.98 -20.7206 -0.74444 -62.8151 -0.744436 26.3827 GPRESSAVG: 4585000 2.18264 11.7183 -62.3159 12.1592 -20.7203 -1.0327 -62.9673 -0.798357 26.5625 TIMING: 4585000 CPU: 12066.5, 0.00279966/step Wall: 12066.5, 0.00279966/step, 4.21115 hours remaining, 211.527344 MB of memory in use. ENERGY: 4585000 679.1221 1852.1404 1858.2698 107.9255 -212992.2771 18255.0879 0.0000 0.0000 34522.7091 -155717.0223 298.8657 -190239.7314 -155625.8464 298.9170 -136.3416 -99.5418 563870.8494 2.6225 2.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4585000 WRITING VELOCITIES TO RESTART FILE AT STEP 4585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4586000 -175.162 -104.087 19.527 -104.086 37.038 26.7894 19.5271 26.7908 6.35281 GPRESSURE: 4586000 -133.432 -116.538 12.0168 -78.0226 42.1249 68.1091 78.0506 46.3342 67.7917 PRESSAVG: 4586000 10.7078 -28.5533 -1.79343 -28.5534 -6.15966 12.9707 -1.7934 12.9707 -6.98416 GPRESSAVG: 4586000 10.3732 -27.6141 -1.9995 -28.9778 -5.89506 12.8128 -1.88254 12.6807 -6.75235 TIMING: 4586000 CPU: 12069.1, 0.0026158/step Wall: 12069.1, 0.0026158/step, 3.93388 hours remaining, 211.527344 MB of memory in use. ENERGY: 4586000 674.9171 1861.5822 1860.0252 107.9929 -213032.6941 18195.6521 0.0000 0.0000 34513.8550 -155818.6696 298.7891 -190332.5246 -155718.1603 299.0941 -43.9236 -7.8385 562215.2370 -0.8120 -0.7581 PRESSURE: 4587000 99.5273 -56.5824 -206.406 -56.5829 -238.226 16.6334 -206.406 16.6345 -115.469 GPRESSURE: 4587000 89.0662 5.59954 -201.803 -24.5326 -234.038 51.116 -192.512 38.8003 -24.2847 PRESSAVG: 4587000 17.1671 -1.70117 -2.05896 -1.70122 13.0101 16.02 -2.05898 16.02 -30.3975 GPRESSAVG: 4587000 17.3022 -1.82116 -2.33921 -1.65947 12.9203 16.2243 -1.58986 16.2794 -30.6585 TIMING: 4587000 CPU: 12071.7, 0.0025868/step Wall: 12071.7, 0.0025868/step, 3.88954 hours remaining, 211.527344 MB of memory in use. ENERGY: 4587000 631.6312 1885.8085 1861.5973 106.7338 -213088.8694 18024.2089 0.0000 0.0000 34561.8044 -156017.0855 299.2042 -190578.8898 -155915.8909 298.7154 -84.7226 -56.4187 561044.2242 -0.0734 -0.1453 PRESSURE: 4588000 -8.40922 18.3308 56.8846 18.3309 -296.101 -108.158 56.8838 -108.158 -72.4853 GPRESSURE: 4588000 30.4974 -33.8273 2.19861 76.4844 -268.755 -88.4833 19.8251 -71.394 -36.5147 PRESSAVG: 4588000 27.4105 -17.2419 -12.1749 -17.2419 -24.9351 4.30525 -12.1749 4.30524 6.41761 GPRESSAVG: 4588000 27.5161 -17.3033 -11.8871 -17.4424 -25.0081 4.67364 -12.3538 4.39787 6.24099 TIMING: 4588000 CPU: 12074.3, 0.00258924/step Wall: 12074.3, 0.00258924/step, 3.89249 hours remaining, 211.527344 MB of memory in use. ENERGY: 4588000 658.8603 1833.7515 1847.8182 116.0443 -212971.7527 18109.7175 0.0000 0.0000 34472.4126 -155933.1482 298.4303 -190405.5608 -155840.7999 298.4494 -125.6653 -91.5908 563251.1100 2.9643 2.9164 LDB: ============= START OF LOAD BALANCING ============== 12078.4 LDB: ============== END OF LOAD BALANCING =============== 12078.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12078.4 LDB: ============= START OF LOAD BALANCING ============== 12078.7 LDB: Largest compute 5797 load 0.023521 is 19.5% of average load 0.120345 LDB: Average compute 0.001368 is 1.1% of average load 0.120345 LDB: TIME 12078.7 LOAD: AVG 0.120345 MAX 0.166122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 12078.7 LOAD: AVG 0.120345 MAX 0.166122 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 12078.7 LOAD: AVG 0.120345 MAX 0.166122 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12078.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12078.7 PRESSURE: 4589000 47.1638 77.2677 -31.103 77.2663 -143.618 -7.09582 -31.1032 -7.09527 -2.55489 GPRESSURE: 4589000 41.9202 110.516 16.6189 150.301 -89.7079 18.4722 18.152 74.4615 58.7329 PRESSAVG: 4589000 -13.0179 30.6613 -35.4711 30.6613 -18.093 0.19543 -35.4711 0.195465 18.0776 GPRESSAVG: 4589000 -13.274 30.402 -35.5517 30.8542 -18.1043 0.135603 -35.7798 0.67215 18.1593 TIMING: 4589000 CPU: 12076.9, 0.00259627/step Wall: 12076.9, 0.00259627/step, 3.90234 hours remaining, 212.355469 MB of memory in use. ENERGY: 4589000 664.1831 1876.8635 1882.6677 93.9962 -213010.2642 18014.5451 0.0000 0.0000 34652.2240 -155825.7846 299.9870 -190478.0086 -155733.5909 299.0278 -33.0029 3.6484 560895.9837 -4.3445 -4.4063 PRESSURE: 4590000 -26.3212 -0.798865 152.356 -0.799015 170.418 42.2072 152.355 42.208 97.6578 GPRESSURE: 4590000 5.50796 27.5945 133.222 13.8769 231.533 -15.081 96.3475 30.0709 115.183 PRESSAVG: 4590000 61.7225 -8.45791 10.5825 -8.45794 -0.247759 45.7297 10.5824 45.7297 -41.6509 GPRESSAVG: 4590000 61.7143 -8.27012 10.5517 -8.64539 -0.166495 45.5705 11.0091 45.4961 -41.751 TIMING: 4590000 CPU: 12079.5, 0.00258585/step Wall: 12079.5, 0.00258585/step, 3.88596 hours remaining, 212.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4590000 633.6077 1894.3898 1865.1930 106.8840 -213622.0566 18445.3080 0.0000 0.0000 34432.3625 -156244.3116 298.0836 -190676.6740 -156146.4713 297.8919 80.5850 117.4081 560872.2508 6.6079 6.5989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4590000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4590000 WRITING COORDINATES TO RESTART FILE AT STEP 4590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4591000 -110.463 -149.959 -166.533 -149.96 77.7855 -90.7572 -166.533 -90.7557 -171.417 GPRESSURE: 4591000 -170.427 -65.6124 -83.5025 -263.589 149.686 -60.9315 -186.459 -70.4659 -75.9624 PRESSAVG: 4591000 14.6849 13.3634 -15.8199 13.3634 1.32592 24.7764 -15.8199 24.7764 -9.81114 GPRESSAVG: 4591000 14.7432 13.8095 -15.5488 13.3475 1.37303 24.6033 -15.5306 24.8381 -10.0851 TIMING: 4591000 CPU: 12082.1, 0.00260384/step Wall: 12082.1, 0.00260384/step, 3.91226 hours remaining, 212.355469 MB of memory in use. ENERGY: 4591000 634.1831 1883.7502 1853.9148 95.3213 -212925.2143 18054.2699 0.0000 0.0000 34501.6777 -155902.0972 298.6837 -190403.7750 -155802.1937 298.4502 -68.0315 -32.2344 563121.6703 2.0666 2.0104 PRESSURE: 4592000 -69.8382 0.0267811 -38.023 0.026754 -26.5513 -68.5296 -38.0236 -68.5296 -22.605 GPRESSURE: 4592000 36.4637 -49.3845 8.7776 -62.947 -86.6222 -32.4354 -1.30767 13.8096 27.5472 PRESSAVG: 4592000 12.239 15.1577 -27.1217 15.1577 -3.3296 15.5991 -27.1217 15.599 -5.45792 GPRESSAVG: 4592000 11.9674 14.4897 -27.6962 15.7427 -3.33775 15.4019 -27.1664 15.2229 -5.40652 TIMING: 4592000 CPU: 12084.7, 0.00258607/step Wall: 12084.7, 0.00258607/step, 3.88486 hours remaining, 212.355469 MB of memory in use. ENERGY: 4592000 667.4058 1831.6652 1872.8363 113.9375 -213127.9628 18235.9488 0.0000 0.0000 34616.3543 -155789.8149 299.6764 -190406.1692 -155698.0820 299.9244 -39.6648 -7.5371 562146.2597 1.1505 1.0744 LDB: ============= START OF LOAD BALANCING ============== 12088.8 LDB: ============== END OF LOAD BALANCING =============== 12088.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12088.8 LDB: ============= START OF LOAD BALANCING ============== 12089.1 LDB: Largest compute 5797 load 0.022294 is 18.5% of average load 0.120188 LDB: Average compute 0.001364 is 1.1% of average load 0.120188 LDB: TIME 12089.1 LOAD: AVG 0.120188 MAX 0.165466 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 12089.1 LOAD: AVG 0.120188 MAX 0.165466 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 12089.1 LOAD: AVG 0.120188 MAX 0.165466 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12089.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12089.1 PRESSURE: 4593000 60.8193 171.838 81.2343 171.838 -26.6449 105.542 81.2341 105.544 398.855 GPRESSURE: 4593000 93.1892 152.76 95.666 154.837 23.0012 90.9405 65.3455 11.2716 411.351 PRESSAVG: 4593000 -2.59012 -5.59296 11.9066 -5.59295 27.7718 6.15174 11.9066 6.15174 -7.56885 GPRESSAVG: 4593000 -2.5432 -5.52785 12.4613 -5.88135 27.674 6.13738 11.0854 6.61852 -7.41599 TIMING: 4593000 CPU: 12087.3, 0.00259819/step Wall: 12087.3, 0.00259819/step, 3.90234 hours remaining, 210.246094 MB of memory in use. ENERGY: 4593000 635.4769 1920.7478 1869.5524 110.5651 -213551.9927 18463.3189 0.0000 0.0000 34763.9013 -155788.4304 300.9538 -190552.3317 -155693.7759 298.8708 144.3431 175.8470 560985.3926 5.8709 5.9049 PRESSURE: 4594000 -4.3173 35.5842 -60.5395 35.5826 -334.299 -2.15625 -60.54 -2.15684 56.5268 GPRESSURE: 4594000 13.5298 -2.51935 20.7265 7.92279 -247.294 16.0508 -98.1558 -1.63451 51.7802 PRESSAVG: 4594000 -22.3188 -5.48298 2.13601 -5.48296 13.0641 10.5847 2.13604 10.5848 21.0646 GPRESSAVG: 4594000 -22.2199 -5.61736 2.07004 -5.35923 13.2101 10.377 2.60865 10.5253 20.8424 TIMING: 4594000 CPU: 12089.9, 0.00259314/step Wall: 12089.9, 0.00259314/step, 3.89404 hours remaining, 210.246094 MB of memory in use. ENERGY: 4594000 648.7143 1867.5830 1898.9716 111.6331 -213024.6201 18238.2360 0.0000 0.0000 34595.5967 -155663.8854 299.4967 -190259.4822 -155573.9451 299.1592 -94.0299 -60.6613 562997.7136 3.9367 3.9442 PRESSURE: 4595000 -167.93 -199.461 -95.8278 -199.462 -74.8645 -33.3564 -95.8281 -33.357 44.6092 GPRESSURE: 4595000 -179.262 -194.703 -151.466 -227.014 6.97232 -40.4375 -32.2126 48.2991 77.2699 PRESSAVG: 4595000 2.58508 -12.6088 1.52714 -12.6088 -12.712 13.5762 1.52713 13.5762 7.03622 GPRESSAVG: 4595000 2.48415 -12.2821 1.38928 -13.0421 -12.9864 13.4373 1.6669 13.5931 7.25642 TIMING: 4595000 CPU: 12092.4, 0.002583/step Wall: 12092.4, 0.002583/step, 3.87808 hours remaining, 210.246094 MB of memory in use. ENERGY: 4595000 618.7163 1893.3741 1871.5669 108.1126 -212331.2671 17961.9489 0.0000 0.0000 34316.6806 -155560.8676 297.0821 -189877.5482 -155471.9211 299.7071 -66.0619 -31.6731 562580.4791 -1.0302 -1.0819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4595000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4595000 WRITING COORDINATES TO RESTART FILE AT STEP 4595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4596000 -49.7713 -40.4344 -135.086 -40.4334 0.407781 34.5724 -135.086 34.5724 -87.2401 GPRESSURE: 4596000 -22.6101 -9.68868 -169.411 -26.805 30.7993 -51.1221 21.0151 -4.33379 -49.5117 PRESSAVG: 4596000 -12.0779 0.544445 -11.4314 0.54444 6.60952 17.8201 -11.4313 17.8201 2.56871 GPRESSAVG: 4596000 -12.2447 0.193762 -11.5481 0.773452 6.60392 18.3492 -11.2752 17.5477 2.74215 TIMING: 4596000 CPU: 12095, 0.00260391/step Wall: 12095, 0.00260391/step, 3.90875 hours remaining, 210.246094 MB of memory in use. ENERGY: 4596000 652.2862 1914.4148 1862.1129 102.0921 -212756.3579 18110.8206 0.0000 0.0000 34608.4097 -155506.2215 299.6077 -190114.6312 -155407.7967 299.7091 -45.5345 -13.7742 561631.2525 -0.9665 -0.9662 LDB: ============= START OF LOAD BALANCING ============== 12099.2 LDB: ============== END OF LOAD BALANCING =============== 12099.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12099.2 LDB: ============= START OF LOAD BALANCING ============== 12099.4 LDB: Largest compute 5797 load 0.025150 is 20.9% of average load 0.120262 LDB: Average compute 0.001372 is 1.1% of average load 0.120262 LDB: TIME 12099.5 LOAD: AVG 0.120262 MAX 0.16609 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 12099.5 LOAD: AVG 0.120262 MAX 0.16609 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 12099.5 LOAD: AVG 0.120262 MAX 0.16609 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12099.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12099.5 PRESSURE: 4597000 1.60157 235.94 -167.7 235.94 70.0883 68.835 -167.701 68.834 33.6721 GPRESSURE: 4597000 10.8941 212.693 -207.91 238.797 138.676 64.8461 -173.379 8.8465 47.4322 PRESSAVG: 4597000 -3.00449 6.1224 -3.27826 6.1224 -24.6056 37.8638 -3.27822 37.8638 32.769 GPRESSAVG: 4597000 -3.05686 6.37009 -3.10627 5.9679 -24.6165 37.7155 -3.41435 37.462 32.7071 TIMING: 4597000 CPU: 12097.6, 0.0025995/step Wall: 12097.6, 0.0025995/step, 3.90142 hours remaining, 212.550781 MB of memory in use. ENERGY: 4597000 643.5709 1830.8233 1873.7254 94.4540 -213054.3953 18374.3418 0.0000 0.0000 34301.5554 -155935.9244 296.9512 -190237.4798 -155841.3782 299.7724 35.1206 65.6674 561461.8630 1.7196 1.6779 PRESSURE: 4598000 11.9048 125.06 95.9406 125.061 83.5475 -26.141 95.9395 -26.1419 58.6035 GPRESSURE: 4598000 63.6031 185.444 -28.5853 21.165 120.998 -62.3039 145.374 -42.8704 76.9848 PRESSAVG: 4598000 -16.108 38.9721 7.52392 38.9721 -2.40088 -27.2034 7.52396 -27.2034 -11.25 GPRESSAVG: 4598000 -15.9617 38.9776 7.15011 38.7313 -2.35339 -26.8068 7.96251 -27.4915 -11.5174 TIMING: 4598000 CPU: 12100.2, 0.00259022/step Wall: 12100.2, 0.00259022/step, 3.88677 hours remaining, 212.753906 MB of memory in use. ENERGY: 4598000 632.6363 1848.1301 1873.7518 112.5258 -212824.7779 18193.5652 0.0000 0.0000 34378.6880 -155785.4806 297.6189 -190164.1687 -155688.7631 298.4454 51.3520 87.1954 562395.3926 -9.9196 -9.9442 PRESSURE: 4599000 153.525 46.4858 35.933 46.4864 131.239 -13.4507 35.9325 -13.4486 -157.796 GPRESSURE: 4599000 207.49 24.8216 71.6194 -19.3333 107.28 41.0528 39.5355 -11.9292 -80.5104 PRESSAVG: 4599000 4.14975 4.93742 -24.1357 4.93744 16.6893 -6.11687 -24.1357 -6.11686 -19.6963 GPRESSAVG: 4599000 4.06183 5.00472 -23.6096 5.25179 16.6654 -6.09903 -24.3888 -5.65332 -19.3975 TIMING: 4599000 CPU: 12102.8, 0.00257871/step Wall: 12102.8, 0.00257871/step, 3.86878 hours remaining, 212.753906 MB of memory in use. ENERGY: 4599000 597.8848 1870.3930 1845.9289 107.4156 -212843.3235 18150.1435 0.0000 0.0000 34629.9151 -155641.6426 299.7938 -190271.5577 -155545.7100 298.7466 42.3225 78.0865 562723.3633 0.3809 0.4433 PRESSURE: 4600000 335.73 185.039 27.1058 185.039 126.928 138.83 27.1056 138.83 166.191 GPRESSURE: 4600000 349.884 186.764 109.239 246.555 221.602 162.153 45.072 38.9288 160.662 PRESSAVG: 4600000 13.7108 22.9555 -23.6719 22.9555 -0.851151 -19.6185 -23.672 -19.6185 -9.00567 GPRESSAVG: 4600000 13.6857 23.2285 -23.8303 22.4778 -0.924884 -20.0524 -23.4119 -19.7385 -8.75061 TIMING: 4600000 CPU: 12105.4, 0.00258151/step Wall: 12105.4, 0.00258151/step, 3.87226 hours remaining, 212.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4600000 645.5053 1873.6666 1851.5988 114.9462 -213455.4523 18600.3131 0.0000 0.0000 34414.0072 -155955.4150 297.9247 -190369.4223 -155858.4768 298.9662 209.6160 244.0491 562479.4148 1.2847 1.3367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4600000 WRITING COORDINATES TO RESTART FILE AT STEP 4600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12111.4 LDB: ============== END OF LOAD BALANCING =============== 12111.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12111.4 LDB: ============= START OF LOAD BALANCING ============== 12111.6 LDB: Largest compute 5797 load 0.025036 is 20.8% of average load 0.120238 LDB: Average compute 0.001371 is 1.1% of average load 0.120238 LDB: TIME 12111.6 LOAD: AVG 0.120238 MAX 0.169331 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.23 MB LDB: TIME 12111.6 LOAD: AVG 0.120238 MAX 0.169331 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: TIME 12111.6 LOAD: AVG 0.120238 MAX 0.169331 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12111.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12111.7 PRESSURE: 4601000 -105.741 125.541 -160.163 125.541 -10.9669 169.115 -160.162 169.114 128.221 GPRESSURE: 4601000 -52.6736 97.7209 -68.1956 57.1968 26.526 178.564 -172.408 162.397 145.329 PRESSAVG: 4601000 -47.7774 -0.0477377 -6.22077 -0.0477388 29.4596 18.6884 -6.22076 18.6884 19.4935 GPRESSAVG: 4601000 -47.798 -0.000942267 -5.96108 0.109389 29.5904 18.3829 -6.43418 19.2526 19.4964 TIMING: 4601000 CPU: 12109.8, 0.00445032/step Wall: 12109.8, 0.00445032/step, 6.67425 hours remaining, 210.816406 MB of memory in use. ENERGY: 4601000 624.7043 1923.5690 1853.8183 102.2168 -213243.9937 18299.6556 0.0000 0.0000 34613.6151 -155826.4148 299.6527 -190440.0298 -155730.5628 298.5257 3.8375 39.7271 561495.0542 0.3919 0.4296 PRESSURE: 4602000 -144.514 -31.5348 -89.6727 -31.5349 -294.418 -15.8111 -89.6732 -15.811 -71.8806 GPRESSURE: 4602000 -113.799 -64.8091 -77.0747 -37.79 -231.777 63.2039 -176.403 -1.50305 -62.6102 PRESSAVG: 4602000 -16.2268 -21.2896 -10.7892 -21.2896 19.0832 -1.42726 -10.7892 -1.42724 1.60789 GPRESSAVG: 4602000 -16.2412 -22.034 -10.8036 -20.6539 19.0316 -1.6362 -10.6324 -1.29037 1.63387 TIMING: 4602000 CPU: 12112.4, 0.00257856/step Wall: 12112.4, 0.00257856/step, 3.86641 hours remaining, 210.816406 MB of memory in use. ENERGY: 4602000 663.0055 1881.8364 1878.7263 103.0317 -212966.9591 18053.7845 0.0000 0.0000 34275.2593 -156111.3153 296.7236 -190386.5746 -156010.3993 299.1147 -170.2708 -136.0619 562257.1181 1.4881 1.4748 PRESSURE: 4603000 31.1058 138.652 8.08262 138.652 -216.201 -52.5204 8.08265 -52.5204 -130.297 GPRESSURE: 4603000 54.0032 157.375 -2.04167 140.766 -143.822 -36.5546 -7.46334 -69.9743 -137.928 PRESSAVG: 4603000 -15.9108 15.648 -5.30541 15.648 -14.2274 -30.9281 -5.30543 -30.9281 31.268 GPRESSAVG: 4603000 -16.0326 16.1168 -5.41625 15.3986 -13.9604 -30.7164 -5.0879 -31.9244 31.25 TIMING: 4603000 CPU: 12115, 0.00257967/step Wall: 12115, 0.00257967/step, 3.86735 hours remaining, 210.816406 MB of memory in use. ENERGY: 4603000 647.3907 1864.9719 1856.8572 106.6203 -213124.1652 18050.3945 0.0000 0.0000 34457.2418 -156140.6888 298.2990 -190597.9306 -156043.5652 297.9535 -105.1306 -75.9156 561426.1545 0.3766 0.4190 PRESSURE: 4604000 -122.262 -21.4695 -1.53113 -21.4698 47.4653 105.018 -1.53024 105.017 -88.5241 GPRESSURE: 4604000 -79.556 17.7595 -114.436 -29.3511 82.6534 127.157 -2.30682 4.34703 -71.3777 PRESSAVG: 4604000 26.4886 5.82174 -4.22866 5.82172 -25.9619 20.7192 -4.22868 20.7192 -1.4799 GPRESSAVG: 4604000 26.5152 5.64006 -4.05987 5.51703 -26.0787 20.847 -4.45173 20.9808 -1.50673 TIMING: 4604000 CPU: 12117.6, 0.00257959/step Wall: 12117.6, 0.00257959/step, 3.86652 hours remaining, 210.816406 MB of memory in use. ENERGY: 4604000 628.3709 1826.2299 1858.7341 111.1303 -213175.0951 18200.9095 0.0000 0.0000 34492.4266 -156057.2938 298.6036 -190549.7204 -155962.1095 298.0471 -54.4402 -22.7601 561930.2903 -0.3177 -0.3567 LDB: ============= START OF LOAD BALANCING ============== 12121.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12121.7 LDB: =============== DONE WITH MIGRATION ================ 12121.7 LDB: ============= START OF LOAD BALANCING ============== 12122 LDB: Largest compute 5797 load 0.025218 is 21.0% of average load 0.120174 LDB: Average compute 0.001369 is 1.1% of average load 0.120174 LDB: TIME 12122 LOAD: AVG 0.120174 MAX 0.168491 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 12122 LOAD: AVG 0.120174 MAX 0.168491 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 12122 LOAD: AVG 0.120174 MAX 0.168491 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: ============== END OF LOAD BALANCING =============== 12122 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12122 PRESSURE: 4605000 -33.3403 -138.075 -60.2368 -138.076 267.045 -14.8663 -60.2376 -14.8668 -20.8373 GPRESSURE: 4605000 -38.1597 -174.906 -29.7211 -190.942 245.455 -3.11297 -73.8027 30.3485 102.315 PRESSAVG: 4605000 28.3368 -5.48614 4.26027 -5.48615 18.4192 -13.5488 4.26024 -13.5488 -14.176 GPRESSAVG: 4605000 28.0989 -5.46402 4.39892 -5.76608 18.6154 -13.8661 4.35799 -13.3037 -14.1181 TIMING: 4605000 CPU: 12120.2, 0.00259814/step Wall: 12120.2, 0.00259814/step, 3.8936 hours remaining, 211.324219 MB of memory in use. ENERGY: 4605000 650.2992 1854.1824 1861.7960 104.3575 -213342.8156 18466.0871 0.0000 0.0000 34444.9934 -155961.1000 298.1930 -190406.0933 -155864.7838 298.6123 70.9557 103.2034 562415.2430 10.8600 10.8654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4605000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4605000 WRITING COORDINATES TO RESTART FILE AT STEP 4605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4606000 205.586 38.134 -40.7457 38.1348 262.366 -30.3686 -40.7454 -30.3691 18.8244 GPRESSURE: 4606000 210.233 2.89053 1.93654 112.555 310.704 25.2501 -30.1961 1.40557 64.2808 PRESSAVG: 4606000 -7.26516 15.3691 -22.9308 15.369 8.41044 -4.97573 -22.9308 -4.97569 -4.34045 GPRESSAVG: 4606000 -6.94787 15.0107 -23.1657 15.8744 8.18734 -5.15317 -22.9511 -4.80801 -4.42753 TIMING: 4606000 CPU: 12122.8, 0.00260021/step Wall: 12122.8, 0.00260021/step, 3.89598 hours remaining, 211.527344 MB of memory in use. ENERGY: 4606000 613.0568 1878.8823 1848.7362 101.4020 -213026.6300 18275.6000 0.0000 0.0000 34677.7754 -155631.1773 300.2082 -190308.9527 -155539.3078 298.7672 162.2587 195.0725 561464.8725 -1.0651 -1.0627 PRESSURE: 4607000 243.53 44.8598 -1.46683 44.8606 123.914 1.77546 -1.46566 1.77665 169.606 GPRESSURE: 4607000 288.111 78.7154 -1.37993 27.5815 217.395 -53.3781 -99.2478 -17.9824 131.485 PRESSAVG: 4607000 -24.8128 -20.9264 -9.64836 -20.9264 -11.8949 12.0469 -9.64833 12.0469 18.5565 GPRESSAVG: 4607000 -24.5939 -20.6958 -9.41044 -20.9002 -11.9254 11.7731 -9.61386 11.9457 18.4429 TIMING: 4607000 CPU: 12125.4, 0.00258777/step Wall: 12125.4, 0.00258777/step, 3.87662 hours remaining, 211.527344 MB of memory in use. ENERGY: 4607000 613.5144 1903.7145 1841.7109 99.7534 -213156.6786 18287.8810 0.0000 0.0000 34795.3859 -155614.7184 301.2263 -190410.1044 -155513.8281 299.5885 179.0167 212.3302 561213.5928 -6.0504 -6.0255 PRESSURE: 4608000 -12.9028 191.737 -14.5044 191.736 -316.522 -74.7938 -14.5049 -74.7941 153.1 GPRESSURE: 4608000 1.17685 210.032 14.0519 215.473 -263.03 -1.17482 -76.9475 -77.3079 172.346 PRESSAVG: 4608000 -5.62486 -0.221545 -39.3076 -0.221545 -0.653142 -7.71543 -39.3076 -7.7154 5.98453 GPRESSAVG: 4608000 -6.00657 -0.0785905 -39.4573 -0.0585639 -0.401139 -7.39385 -39.3361 -8.01835 5.92974 TIMING: 4608000 CPU: 12128, 0.00258497/step Wall: 12128, 0.00258497/step, 3.87171 hours remaining, 211.527344 MB of memory in use. ENERGY: 4608000 599.0626 1932.2471 1871.5342 99.9035 -212476.2631 17884.1584 0.0000 0.0000 34662.7225 -155426.6349 300.0779 -190089.3573 -155327.7655 299.3614 -58.7750 -29.8357 562643.9923 -0.0978 -0.1593 LDB: ============= START OF LOAD BALANCING ============== 12132.1 LDB: ============== END OF LOAD BALANCING =============== 12132.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12132.1 LDB: ============= START OF LOAD BALANCING ============== 12132.3 LDB: Largest compute 5797 load 0.025108 is 20.9% of average load 0.120353 LDB: Average compute 0.001364 is 1.1% of average load 0.120353 LDB: TIME 12132.4 LOAD: AVG 0.120353 MAX 0.167304 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 12132.4 LOAD: AVG 0.120353 MAX 0.167304 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 12132.4 LOAD: AVG 0.120353 MAX 0.167304 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: ============== END OF LOAD BALANCING =============== 12132.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12132.4 PRESSURE: 4609000 -134.779 47.7664 91.2937 47.7662 23.0881 96.1345 91.293 96.1326 -75.6864 GPRESSURE: 4609000 -174.177 10.2949 113.454 97.5877 101.168 68.7507 105.935 115.555 -15.1499 PRESSAVG: 4609000 -8.49428 -8.80182 -5.1858 -8.80181 6.08458 15.0888 -5.1858 15.0888 5.91056 GPRESSAVG: 4609000 -8.59581 -8.87579 -5.21556 -9.13817 5.85926 15.1968 -5.17139 15.163 6.12765 TIMING: 4609000 CPU: 12130.5, 0.00259433/step Wall: 12130.5, 0.00259433/step, 3.88502 hours remaining, 211.835938 MB of memory in use. ENERGY: 4609000 663.4444 1891.4797 1858.3857 112.4810 -212757.9966 18046.1721 0.0000 0.0000 34992.4788 -155193.5548 302.9326 -190186.0336 -155092.5106 300.6894 -62.4592 -29.3863 562076.6410 1.1670 1.1304 PRESSURE: 4610000 30.8281 -42.9648 64.8526 -42.9648 126.71 25.4331 64.8518 25.4323 75.8928 GPRESSURE: 4610000 73.0545 -40.6318 70.5444 100.771 103.73 48.5353 119.24 89.0192 158.593 PRESSAVG: 4610000 9.65562 5.25205 16.7059 5.25205 24.0194 7.06485 16.7059 7.06482 -32.647 GPRESSAVG: 4610000 9.60551 5.28791 16.464 5.26895 23.9879 7.20711 16.898 7.19774 -32.5697 TIMING: 4610000 CPU: 12133.1, 0.00258822/step Wall: 12133.1, 0.00258822/step, 3.87515 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4610000 625.4063 1883.3600 1874.0612 104.6945 -212602.1178 18151.6608 0.0000 0.0000 34556.1468 -155406.7882 299.1552 -189962.9350 -155319.6733 299.8830 77.8102 111.7923 561778.4073 0.3427 0.3412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4610000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4610000 WRITING COORDINATES TO RESTART FILE AT STEP 4610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4611000 -233.386 -63.2089 -188.111 -63.2081 83.1335 1.80802 -188.111 1.80707 -179.273 GPRESSURE: 4611000 -187.71 -104.212 -66.7469 -22.2827 101.404 35.6181 -200.014 47.8965 -152.643 PRESSAVG: 4611000 -4.50811 14.5401 -7.10193 14.5401 -1.96937 -4.44971 -7.10188 -4.44971 -20.4866 GPRESSAVG: 4611000 -4.12262 14.8077 -6.38894 14.878 -1.96377 -5.0686 -7.3731 -4.42586 -20.6292 TIMING: 4611000 CPU: 12135.7, 0.00260386/step Wall: 12135.7, 0.00260386/step, 3.89783 hours remaining, 212.039062 MB of memory in use. ENERGY: 4611000 596.6565 1825.9086 1855.9669 103.1802 -212427.0407 18115.8326 0.0000 0.0000 34441.2890 -155488.2069 298.1609 -189929.4959 -155391.9476 299.8907 -109.8421 -79.6498 564929.1792 -8.9880 -8.9052 PRESSURE: 4612000 47.8932 -53.721 14.7564 -53.7214 -79.7379 109.022 14.7569 109.024 -154.137 GPRESSURE: 4612000 61.1972 75.3505 -29.0548 -113.188 -33.2493 182.857 85.7296 73.1938 -110.086 PRESSAVG: 4612000 24.2047 11.3474 13.9949 11.3474 -32.3065 3.54722 13.995 3.54727 17.6803 GPRESSAVG: 4612000 24.2413 11.3816 13.5797 11.4064 -32.0653 4.30792 14.0009 3.07027 17.5155 TIMING: 4612000 CPU: 12138.3, 0.00258291/step Wall: 12138.3, 0.00258291/step, 3.86576 hours remaining, 212.039062 MB of memory in use. ENERGY: 4612000 650.1026 1849.5692 1866.3213 107.9469 -212801.5452 18200.2082 0.0000 0.0000 34507.5142 -155619.8827 298.7342 -190127.3969 -155527.6769 299.8328 -61.9940 -27.3794 563127.9849 3.1928 3.2305 LDB: ============= START OF LOAD BALANCING ============== 12142.5 LDB: ============== END OF LOAD BALANCING =============== 12142.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12142.5 LDB: ============= START OF LOAD BALANCING ============== 12142.7 LDB: Largest compute 5797 load 0.025368 is 21.1% of average load 0.120297 LDB: Average compute 0.001365 is 1.1% of average load 0.120297 LDB: TIME 12142.7 LOAD: AVG 0.120297 MAX 0.164239 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 12142.7 LOAD: AVG 0.120297 MAX 0.164239 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: TIME 12142.7 LOAD: AVG 0.120297 MAX 0.164239 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: ============== END OF LOAD BALANCING =============== 12142.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12142.7 PRESSURE: 4613000 -117.919 5.69893 -21.7646 5.70023 -207.468 33.1134 -21.7641 33.1134 -12.1097 GPRESSURE: 4613000 -76.783 -87.2201 -20.4685 -17.7723 -138.275 41.7769 -3.63933 81.2078 -22.7615 PRESSAVG: 4613000 12.0114 3.22088 2.02311 3.22088 -5.20701 -2.18361 2.02309 -2.18362 -9.35627 GPRESSAVG: 4613000 11.9921 3.41018 1.59056 3.12201 -5.216 -2.42234 2.24766 -1.69503 -8.97006 TIMING: 4613000 CPU: 12140.9, 0.0026007/step Wall: 12140.9, 0.0026007/step, 3.89166 hours remaining, 209.531250 MB of memory in use. ENERGY: 4613000 663.4627 1880.9692 1859.7465 103.9878 -213087.8346 18074.8239 0.0000 0.0000 34797.4431 -155707.4015 301.2441 -190504.8446 -155616.1419 299.4048 -112.4989 -79.2731 562113.4609 -0.8506 -0.7313 PRESSURE: 4614000 -5.17136 -60.746 144.423 -60.7459 -159.559 131.688 144.423 131.687 237.732 GPRESSURE: 4614000 6.83408 -35.337 142.179 -69.1292 -142.593 119.38 112.202 139.124 306.659 PRESSAVG: 4614000 -33.4149 -22.5589 -7.38686 -22.5589 9.04033 -3.5102 -7.38688 -3.5102 31.3082 GPRESSAVG: 4614000 -33.1884 -22.2582 -7.01635 -22.4546 9.18293 -3.49961 -7.79734 -3.74376 31.1346 TIMING: 4614000 CPU: 12143.5, 0.00257864/step Wall: 12143.5, 0.00257864/step, 3.85794 hours remaining, 209.531250 MB of memory in use. ENERGY: 4614000 637.6770 1850.9508 1840.3609 124.1110 -213405.0867 18387.2737 0.0000 0.0000 34465.8423 -156098.8711 298.3734 -190564.7134 -156004.7195 298.6903 24.3339 56.9670 562330.1843 2.3112 2.3764 PRESSURE: 4615000 -204.954 62.8322 35.1461 62.8321 -377.483 -110.387 35.1466 -110.387 -393.172 GPRESSURE: 4615000 -159.622 14.5601 29.1075 72.1836 -306.557 -49.7186 15.057 -186.5 -420.02 PRESSAVG: 4615000 5.40074 4.40387 -3.06669 4.40387 -20.5098 4.7492 -3.0667 4.74917 14.9843 GPRESSAVG: 4615000 5.21121 3.75169 -3.01723 4.35724 -20.6076 4.90601 -3.01028 4.77893 15.3912 TIMING: 4615000 CPU: 12146.1, 0.00259345/step Wall: 12146.1, 0.00259345/step, 3.87936 hours remaining, 209.531250 MB of memory in use. ENERGY: 4615000 638.3080 1849.0080 1832.4158 104.4299 -212553.2837 17744.1238 0.0000 0.0000 34435.1956 -155949.8026 298.1081 -190384.9981 -155853.3520 297.9657 -325.2031 -295.3996 563108.7448 -0.0416 -0.0017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4615000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4615000 WRITING COORDINATES TO RESTART FILE AT STEP 4615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4616000 78.641 -25.2971 43.3299 -25.2963 154.851 80.0516 43.3294 80.0529 -30.6834 GPRESSURE: 4616000 139.404 -9.41862 27.1147 0.144227 169.74 114.758 75.8922 26.3117 -10.0521 PRESSAVG: 4616000 13.249 21.6076 -27.4054 21.6076 12.9322 34.9595 -27.4053 34.9595 -13.7321 GPRESSAVG: 4616000 13.599 21.9807 -27.6974 21.6954 13.0617 35.2033 -27.3732 34.7878 -13.7916 TIMING: 4616000 CPU: 12148.7, 0.00264404/step Wall: 12148.7, 0.00264404/step, 3.9543 hours remaining, 209.531250 MB of memory in use. ENERGY: 4616000 624.9301 1880.7061 1847.4429 101.4448 -212948.1425 18265.4262 0.0000 0.0000 34621.1009 -155607.0914 299.7175 -190228.1923 -155513.6000 298.5626 67.6028 99.6975 562617.8246 4.1497 4.2897 LDB: ============= START OF LOAD BALANCING ============== 12152.9 LDB: ============== END OF LOAD BALANCING =============== 12152.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12152.9 LDB: ============= START OF LOAD BALANCING ============== 12153.1 LDB: Largest compute 5797 load 0.026124 is 21.7% of average load 0.120287 LDB: Average compute 0.001366 is 1.1% of average load 0.120287 LDB: TIME 12153.1 LOAD: AVG 0.120287 MAX 0.166177 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 12153.1 LOAD: AVG 0.120287 MAX 0.166177 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 12153.1 LOAD: AVG 0.120287 MAX 0.166177 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: ============== END OF LOAD BALANCING =============== 12153.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12153.2 PRESSURE: 4617000 220.827 172.016 6.12404 172.015 7.4264 172.356 6.12457 172.358 -38.8637 GPRESSURE: 4617000 271.961 190.389 -26.2668 176.068 11.4918 158.003 10.6231 114.057 5.88745 PRESSAVG: 4617000 17.7485 15.0425 -14.8236 15.0425 -43.2408 -10.5097 -14.8236 -10.5097 16.9792 GPRESSAVG: 4617000 17.8033 15.2486 -14.7196 15.0134 -43.3239 -11.302 -14.5768 -10.2172 17.362 TIMING: 4617000 CPU: 12151.3, 0.00260193/step Wall: 12151.3, 0.00260193/step, 3.8906 hours remaining, 211.269531 MB of memory in use. ENERGY: 4617000 637.4366 1923.9466 1876.2839 98.2761 -213050.3701 18449.3981 0.0000 0.0000 34292.4211 -155772.6076 296.8721 -190065.0287 -155687.3183 298.9223 63.1299 96.4466 564151.1627 -2.8377 -2.7195 PRESSURE: 4618000 -160.585 34.9087 2.79868 34.9084 -96.1889 28.4745 2.79995 28.4741 -94.7315 GPRESSURE: 4618000 -106.514 45.4194 57.1975 -26.3373 -78.7705 -44.0356 21.0801 15.9165 -61.4556 PRESSAVG: 4618000 51.0733 45.5472 -9.54488 45.5472 -66.535 60.8193 -9.54488 60.8193 20.151 GPRESSAVG: 4618000 50.8752 45.7152 -9.56409 45.122 -66.2711 60.7453 -9.6427 60.4617 20.1439 TIMING: 4618000 CPU: 12153.9, 0.0025949/step Wall: 12153.9, 0.0025949/step, 3.87937 hours remaining, 211.472656 MB of memory in use. ENERGY: 4618000 647.8006 1843.3041 1835.3140 117.4988 -212843.2759 18133.8832 0.0000 0.0000 34606.3076 -155659.1675 299.5895 -190265.4752 -155558.9088 299.2173 -117.1685 -82.2467 564202.9946 1.5631 1.5826 PRESSURE: 4619000 -232.052 40.5047 -18.2409 40.5051 115.021 20.6438 -18.2408 20.6454 -295.699 GPRESSURE: 4619000 -199.112 143.422 -26.7963 -12.3442 163.775 4.3537 29.0736 40.8718 -277.41 PRESSAVG: 4619000 -6.23255 -1.77223 -1.59851 -1.77222 13.3277 0.357716 -1.59851 0.357692 23.6616 GPRESSAVG: 4619000 -5.8385 -2.07937 -2.13614 -1.43448 13.2911 0.222405 -1.45585 0.830675 23.4979 TIMING: 4619000 CPU: 12156.5, 0.00259544/step Wall: 12156.5, 0.00259544/step, 3.87946 hours remaining, 211.472656 MB of memory in use. ENERGY: 4619000 646.4752 1888.7325 1822.7295 109.8538 -212362.0786 17905.6172 0.0000 0.0000 34609.2409 -155379.4295 299.6149 -189988.6705 -155283.0703 299.3207 -137.5766 -104.2488 562124.7300 10.2523 10.3168 PRESSURE: 4620000 -345.417 53.2432 75.5442 53.2433 66.7301 -61.5898 75.5441 -61.5902 95.8787 GPRESSURE: 4620000 -290.407 38.9318 135.711 75.6469 105.876 -83.2298 56.4312 -44.2809 102.923 PRESSAVG: 4620000 1.51809 -0.910964 -17.7125 -0.910969 -32.1482 -10.1415 -17.7125 -10.1415 19.4181 GPRESSAVG: 4620000 1.45588 -1.10555 -17.4351 -0.823699 -32.5434 -9.64469 -17.8265 -10.6356 19.9048 TIMING: 4620000 CPU: 12159.1, 0.00259412/step Wall: 12159.1, 0.00259412/step, 3.87677 hours remaining, 211.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4620000 639.9154 1883.6686 1855.8225 118.0075 -212957.0461 18073.2896 0.0000 0.0000 34610.6248 -155775.7177 299.6268 -190386.3425 -155677.6653 299.8969 -60.9359 -27.2025 560640.2420 -3.7373 -3.7276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4620000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4620000 WRITING COORDINATES TO RESTART FILE AT STEP 4620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12163.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12163.3 LDB: =============== DONE WITH MIGRATION ================ 12163.3 LDB: ============= START OF LOAD BALANCING ============== 12163.6 LDB: Largest compute 5797 load 0.025859 is 21.5% of average load 0.120388 LDB: Average compute 0.001368 is 1.1% of average load 0.120388 LDB: TIME 12163.6 LOAD: AVG 0.120388 MAX 0.167094 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 12163.6 LOAD: AVG 0.120388 MAX 0.167094 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: TIME 12163.6 LOAD: AVG 0.120388 MAX 0.167094 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12163.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12163.6 PRESSURE: 4621000 -193.654 76.1356 -36.4281 76.1367 -335.902 83.3503 -36.4283 83.3526 -322.799 GPRESSURE: 4621000 -172.727 84.0233 -8.56959 84.5138 -290.44 133.134 -111.492 47.8311 -292.248 PRESSAVG: 4621000 35.7162 17.7351 4.22176 17.7351 5.20653 31.4026 4.22176 31.4026 -38.1537 GPRESSAVG: 4621000 35.5164 17.752 4.22255 17.5754 5.67786 30.8704 4.307 31.5907 -38.2284 TIMING: 4621000 CPU: 12161.8, 0.0026424/step Wall: 12161.8, 0.0026424/step, 3.94818 hours remaining, 212.296875 MB of memory in use. ENERGY: 4621000 652.1776 1872.5993 1845.3682 114.7370 -212068.2174 17667.3660 0.0000 0.0000 34521.3327 -155394.6367 298.8538 -189915.9694 -155295.9001 299.2827 -284.1184 -251.8050 563504.1818 0.9230 0.9886 PRESSURE: 4622000 -242.34 39.743 7.82607 39.7427 47.6162 40.327 7.82609 40.3272 147.795 GPRESSURE: 4622000 -139.188 17.5497 -19.154 120.635 21.8298 140.651 22.0149 -53.6596 157.476 PRESSAVG: 4622000 -33.1378 3.99207 -22.8063 3.99208 63.1565 10.9777 -22.8063 10.9777 -41.4454 GPRESSAVG: 4622000 -32.9581 4.15064 -22.5765 4.42087 63.0969 11.6672 -22.9498 10.7594 -41.5084 TIMING: 4622000 CPU: 12164.4, 0.00258785/step Wall: 12164.4, 0.00258785/step, 3.86595 hours remaining, 212.496094 MB of memory in use. ENERGY: 4622000 639.4780 1962.8778 1842.9947 107.1923 -213031.2252 18212.5758 0.0000 0.0000 34712.0213 -155554.0853 300.5046 -190266.1066 -155460.9370 299.8028 -15.6430 13.3726 562093.7734 -3.8089 -3.7899 PRESSURE: 4623000 34.1304 17.891 69.9969 17.8903 19.071 -58.6871 69.9952 -58.6871 -39.0371 GPRESSURE: 4623000 61.2573 23.1501 153.508 4.48409 54.1673 -85.0073 100.492 -170.081 3.0698 PRESSAVG: 4623000 13.9726 11.7036 -4.39561 11.7036 23.9292 13.372 -4.3956 13.372 -2.52277 GPRESSAVG: 4623000 13.9524 11.5073 -4.72864 11.7008 24.124 13.1657 -4.50472 13.9201 -2.71043 TIMING: 4623000 CPU: 12166.9, 0.00258445/step Wall: 12166.9, 0.00258445/step, 3.86017 hours remaining, 212.496094 MB of memory in use. ENERGY: 4623000 642.7895 1840.0333 1847.2146 114.1896 -212887.5584 18081.1732 0.0000 0.0000 34468.6537 -155893.5045 298.3978 -190362.1582 -155797.5044 299.5535 4.7214 39.4981 563141.3156 11.7930 11.7886 PRESSURE: 4624000 201.847 -71.0877 -157.508 -71.0863 6.54496 -122.356 -157.508 -122.355 25.8312 GPRESSURE: 4624000 213.268 -31.6432 -137.003 -76.2472 76.2318 -69.569 -239.465 -111.175 27.272 PRESSAVG: 4624000 28.5814 -3.95232 10.4616 -3.95232 -5.42737 12.1545 10.4616 12.1545 -15.1479 GPRESSAVG: 4624000 28.265 -3.73101 10.6922 -3.46918 -5.52951 12.4919 10.371 12.0299 -14.8291 TIMING: 4624000 CPU: 12169.5, 0.0025864/step Wall: 12169.5, 0.0025864/step, 3.86235 hours remaining, 212.496094 MB of memory in use. ENERGY: 4624000 647.2886 1923.4331 1817.9313 105.6855 -213018.5533 18219.4990 0.0000 0.0000 34592.4428 -155712.2731 299.4694 -190304.7159 -155613.4358 299.2929 78.0744 105.5906 560232.7924 2.6687 2.6355 LDB: ============= START OF LOAD BALANCING ============== 12173.7 LDB: ============== END OF LOAD BALANCING =============== 12173.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12173.7 LDB: ============= START OF LOAD BALANCING ============== 12173.9 LDB: Largest compute 5797 load 0.024496 is 20.4% of average load 0.120295 LDB: Average compute 0.001358 is 1.1% of average load 0.120295 LDB: TIME 12173.9 LOAD: AVG 0.120295 MAX 0.16492 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.652 MB LDB: TIME 12173.9 LOAD: AVG 0.120295 MAX 0.16492 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.852 MB LDB: TIME 12173.9 LOAD: AVG 0.120295 MAX 0.16492 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.852 MB LDB: ============== END OF LOAD BALANCING =============== 12173.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12173.9 PRESSURE: 4625000 31.1414 110.617 48.507 110.618 215.358 5.41773 48.508 5.4174 92.1984 GPRESSURE: 4625000 107.788 46.6777 27.3369 108.463 253.648 20.2678 -25.3517 39.0723 76.985 PRESSAVG: 4625000 -23.6745 7.75074 -8.62857 7.75079 23.0776 -4.71223 -8.62856 -4.71223 1.91538 GPRESSAVG: 4625000 -23.3423 7.5077 -8.87097 7.1234 22.6526 -4.55445 -8.60067 -4.32529 1.91312 TIMING: 4625000 CPU: 12172.1, 0.00261662/step Wall: 12172.1, 0.00261662/step, 3.90676 hours remaining, 210.812500 MB of memory in use. ENERGY: 4625000 622.6176 1875.9182 1852.1261 99.2178 -212923.0313 18220.9691 0.0000 0.0000 34603.0276 -155649.1549 299.5611 -190252.1825 -155553.8331 299.1078 112.8993 146.1403 562408.5837 0.4395 0.4078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4625000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4625000 WRITING COORDINATES TO RESTART FILE AT STEP 4625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4626000 72.657 18.1175 -65.6824 18.1174 -278.248 85.589 -65.6814 85.5887 -25.8136 GPRESSURE: 4626000 75.3194 -16.8144 -44.1974 -18.0564 -195.45 107.363 -4.71404 55.693 -18.8134 PRESSAVG: 4626000 9.64576 -1.17779 13.8022 -1.17783 0.550002 -3.81544 13.8022 -3.81541 0.850343 GPRESSAVG: 4626000 9.42344 -1.28479 14.1189 -0.880313 0.864498 -4.09508 13.4971 -3.83511 0.797554 TIMING: 4626000 CPU: 12174.8, 0.00261312/step Wall: 12174.8, 0.00261312/step, 3.90081 hours remaining, 210.812500 MB of memory in use. ENERGY: 4626000 636.5069 1880.3144 1855.0361 105.2818 -212684.3318 18090.9218 0.0000 0.0000 34656.7263 -155459.5444 300.0259 -190116.2707 -155368.2693 299.7707 -77.1348 -46.3148 563833.0064 3.6820 3.6952 PRESSURE: 4627000 -198.26 106.056 53.6759 106.055 158.214 -37.4812 53.6752 -37.4814 -56.3733 GPRESSURE: 4627000 -146.488 158.883 82.9061 -6.87281 154.215 -86.4129 19.4215 12.2738 0.0211391 PRESSAVG: 4627000 -39.844 38.5324 -6.71273 38.5324 -10.7004 8.33661 -6.71272 8.33662 57.8767 GPRESSAVG: 4627000 -39.8579 38.9653 -7.16687 38.0711 -10.8907 8.10485 -6.21561 8.32767 58.0703 TIMING: 4627000 CPU: 12177.3, 0.00258435/step Wall: 12177.3, 0.00258435/step, 3.85714 hours remaining, 210.812500 MB of memory in use. ENERGY: 4627000 640.7744 1892.6174 1856.4363 115.9326 -212684.0615 18074.2922 0.0000 0.0000 34650.7032 -155453.3054 299.9738 -190104.0086 -155357.9167 299.7806 -32.1398 2.5830 563930.2200 2.4441 2.4406 PRESSURE: 4628000 118.315 -5.90285 92.0229 -5.90295 -86.6953 6.08157 92.0226 6.08236 -177.305 GPRESSURE: 4628000 149.006 -33.9136 110.759 -75.1387 -72.8726 13.644 62.5517 15.178 -127.61 PRESSAVG: 4628000 -10.6008 5.95864 -13.0219 5.95866 19.7033 -9.40143 -13.0219 -9.40147 -3.0144 GPRESSAVG: 4628000 -10.5464 5.38087 -13.0265 6.75195 19.7112 -9.17971 -13.1475 -9.50583 -3.2558 TIMING: 4628000 CPU: 12179.9, 0.0025928/step Wall: 12179.9, 0.0025928/step, 3.86903 hours remaining, 210.812500 MB of memory in use. ENERGY: 4628000 695.1670 1813.1195 1861.0835 92.2107 -212901.7143 18047.1697 0.0000 0.0000 34538.8619 -155854.1020 299.0056 -190392.9639 -155751.4549 298.7855 -48.5617 -17.1586 562893.0293 2.0294 1.9697 LDB: ============= START OF LOAD BALANCING ============== 12184.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12184.1 LDB: =============== DONE WITH MIGRATION ================ 12184.1 LDB: ============= START OF LOAD BALANCING ============== 12184.3 LDB: Largest compute 5797 load 0.024296 is 20.2% of average load 0.120215 LDB: Average compute 0.001357 is 1.1% of average load 0.120215 LDB: TIME 12184.3 LOAD: AVG 0.120215 MAX 0.165243 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.613 MB LDB: TIME 12184.3 LOAD: AVG 0.120215 MAX 0.165243 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.613 MB LDB: TIME 12184.3 LOAD: AVG 0.120215 MAX 0.165243 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.613 MB LDB: ============== END OF LOAD BALANCING =============== 12184.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12184.3 PRESSURE: 4629000 -106.166 21.6919 65.3918 21.6932 156.07 -76.1529 65.3918 -76.153 -158.35 GPRESSURE: 4629000 -53.019 -21.1879 -0.370582 104.033 157.483 -120.101 7.62052 -102.218 -111.757 PRESSAVG: 4629000 -4.02431 -13.9169 -18.3148 -13.9168 -7.88416 5.70949 -18.3147 5.70954 0.975241 GPRESSAVG: 4629000 -4.13981 -13.6902 -18.1034 -13.9547 -8.1256 5.54803 -17.9034 5.53225 1.26594 TIMING: 4629000 CPU: 12182.5, 0.00260218/step Wall: 12182.5, 0.00260218/step, 3.88231 hours remaining, 210.929688 MB of memory in use. ENERGY: 4629000 625.8473 1885.0934 1832.5537 111.5690 -212889.2223 18158.3827 0.0000 0.0000 34375.8244 -155899.9517 297.5942 -190275.7762 -155798.3618 298.6769 -36.1486 -2.4310 563084.5970 -3.6444 -3.6665 PRESSURE: 4630000 26.8647 19.7713 125.015 19.7708 -241.354 -62.077 125.015 -62.0774 -98.78 GPRESSURE: 4630000 23.0245 -86.7694 49.445 38.0175 -204.415 -20.2054 190.098 -77.464 -44.8081 PRESSAVG: 4630000 -12.2662 -6.59666 -0.135543 -6.59666 28.1145 -37.4968 -0.135544 -37.4968 -8.34576 GPRESSAVG: 4630000 -12.2082 -6.90869 -0.351074 -6.35738 28.2716 -37.6172 0.153701 -37.301 -8.23856 TIMING: 4630000 CPU: 12185.1, 0.00258688/step Wall: 12185.1, 0.00258688/step, 3.85876 hours remaining, 210.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4630000 627.6921 1901.5614 1846.7738 103.3169 -212930.9142 18188.3303 0.0000 0.0000 34505.1814 -155758.0584 298.7140 -190263.2398 -155664.7243 298.9581 -104.4233 -75.3994 564526.1748 2.5008 2.6083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4630000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4630000 WRITING COORDINATES TO RESTART FILE AT STEP 4630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4631000 84.0498 40.9763 64.3138 40.9757 90.9627 70.7 64.3134 70.7018 111.596 GPRESSURE: 4631000 124.794 37.9613 54.3986 52.5985 71.9272 110.69 122.203 31.2636 185.498 PRESSAVG: 4631000 -12.9527 -28.5615 22.6082 -28.5615 33.1928 -1.32368 22.6082 -1.3237 -7.97911 GPRESSAVG: 4631000 -13.0018 -28.4269 22.9699 -28.8589 33.3801 -1.16811 22.1229 -1.39926 -8.30827 TIMING: 4631000 CPU: 12187.8, 0.00264351/step Wall: 12187.8, 0.00264351/step, 3.9425 hours remaining, 210.929688 MB of memory in use. ENERGY: 4631000 613.0338 1887.7735 1863.5701 102.9305 -213036.1645 18378.5091 0.0000 0.0000 34601.1173 -155589.2302 299.5445 -190190.3476 -155499.0475 299.3344 95.5361 127.4064 563535.6712 4.0870 4.0233 PRESSURE: 4632000 -36.323 -30.9266 0.560276 -30.928 -51.5466 35.7851 0.561491 35.7841 377.932 GPRESSURE: 4632000 8.98465 -74.9137 -21.5858 -6.10948 25.9032 -7.2536 -60.0376 31.1244 362.436 PRESSAVG: 4632000 15.1786 -0.693319 21.8382 -0.693335 -22.051 16.8928 21.8382 16.8929 11.844 GPRESSAVG: 4632000 15.4087 -0.630927 21.6125 -0.698751 -21.9682 16.8794 22.1361 16.594 11.6992 TIMING: 4632000 CPU: 12190.4, 0.00259099/step Wall: 12190.4, 0.00259099/step, 3.86346 hours remaining, 210.929688 MB of memory in use. ENERGY: 4632000 607.8558 1860.8694 1846.7023 106.5774 -212846.3329 18282.6265 0.0000 0.0000 34634.5529 -155507.1486 299.8340 -190141.7015 -155407.8501 299.5398 96.6874 132.4413 561599.4050 1.6572 1.7132 LDB: ============= START OF LOAD BALANCING ============== 12194.5 LDB: ============== END OF LOAD BALANCING =============== 12194.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12194.5 LDB: ============= START OF LOAD BALANCING ============== 12194.8 LDB: Largest compute 5797 load 0.025019 is 20.8% of average load 0.120348 LDB: Average compute 0.001362 is 1.1% of average load 0.120348 LDB: TIME 12194.8 LOAD: AVG 0.120348 MAX 0.164754 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 12194.8 LOAD: AVG 0.120348 MAX 0.164754 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.141 MB LDB: TIME 12194.8 LOAD: AVG 0.120348 MAX 0.164754 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12194.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12194.8 PRESSURE: 4633000 -164.716 -78.2193 4.4787 -78.218 -438.018 -103.548 4.47912 -103.547 -204.673 GPRESSURE: 4633000 -107.081 6.07894 -13.356 -181.07 -392.943 -86.1111 18.6358 -13.1842 -224.954 PRESSAVG: 4633000 -8.75634 -14.3906 4.23708 -14.3906 -18.1681 13.3272 4.23716 13.3272 25.5066 GPRESSAVG: 4633000 -8.78638 -14.5094 4.38777 -14.1953 -18.4959 13.1812 4.22779 13.6566 25.7021 TIMING: 4633000 CPU: 12193, 0.00260661/step Wall: 12193, 0.00260661/step, 3.88603 hours remaining, 211.328125 MB of memory in use. ENERGY: 4633000 635.5917 1868.2340 1831.3251 101.3289 -212448.3980 17831.3214 0.0000 0.0000 34435.6594 -155744.9374 298.1121 -190180.5968 -155649.0259 299.0873 -269.1360 -241.6594 563366.9278 -0.4726 -0.5267 PRESSURE: 4634000 84.2978 -44.4519 -62.4421 -44.4526 -68.5667 4.09275 -62.4421 4.09251 -224.097 GPRESSURE: 4634000 132.978 -32.0337 -46.2112 -39.9692 -85.8941 1.97263 -181.764 -9.69767 -161.972 PRESSAVG: 4634000 14.1537 3.91014 -16.11 3.91016 12.6056 11.0502 -16.11 11.0502 -4.34248 GPRESSAVG: 4634000 13.7686 4.01259 -16.1977 3.67535 12.6986 11.0433 -16.2922 10.7497 -4.08204 TIMING: 4634000 CPU: 12195.6, 0.00259167/step Wall: 12195.6, 0.00259167/step, 3.86303 hours remaining, 211.328125 MB of memory in use. ENERGY: 4634000 644.9203 1897.2275 1855.3193 99.4585 -213316.0453 18273.0533 0.0000 0.0000 34525.7607 -156020.3057 298.8922 -190546.0663 -155925.7841 298.8592 -69.4553 -38.2960 562596.3094 7.4723 7.4617 PRESSURE: 4635000 -4.34239 136.738 151.08 136.739 -188.959 -42.6641 151.082 -42.6625 -72.0462 GPRESSURE: 4635000 14.032 197.287 134.664 148.9 -138.69 -38.8395 145.95 31.5085 -34.1453 PRESSAVG: 4635000 -2.42473 -3.04552 20.735 -3.04552 -1.67973 1.67535 20.735 1.67536 6.94174 GPRESSAVG: 4635000 -2.25928 -3.27867 20.5521 -2.57574 -1.78609 1.73458 20.8319 1.89513 6.88959 TIMING: 4635000 CPU: 12198.2, 0.00259565/step Wall: 12198.2, 0.00259565/step, 3.86823 hours remaining, 211.328125 MB of memory in use. ENERGY: 4635000 647.9814 1918.9977 1851.1773 106.2170 -212918.0581 18093.2657 0.0000 0.0000 34284.1776 -156016.2414 296.8008 -190300.4190 -155919.2786 298.5091 -88.4491 -52.9344 563246.4511 0.9458 0.9481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4635000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4635000 WRITING COORDINATES TO RESTART FILE AT STEP 4635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4636000 109.82 51.3067 -61.0355 51.3065 134.141 -69.2776 -61.0337 -69.2769 -88.3486 GPRESSURE: 4636000 170.527 -21.0133 -57.4098 24.8894 177.665 -119.313 -97.4718 -55.7273 -94.6288 PRESSAVG: 4636000 1.16444 24.9541 -14.4365 24.9541 -19.2415 28.9263 -14.4365 28.9263 40.2607 GPRESSAVG: 4636000 1.01361 25.0365 -13.9096 25.159 -19.1071 28.8859 -14.8475 28.2179 40.1225 TIMING: 4636000 CPU: 12200.8, 0.00262263/step Wall: 12200.8, 0.00262263/step, 3.90771 hours remaining, 211.328125 MB of memory in use. ENERGY: 4636000 629.6809 1872.3522 1856.2431 112.0873 -212974.2452 18238.4749 0.0000 0.0000 34477.7876 -155787.6191 298.4769 -190265.4067 -155694.2766 298.4924 51.8707 84.5211 561939.8610 7.3945 7.3430 LDB: ============= START OF LOAD BALANCING ============== 12204.9 LDB: ============== END OF LOAD BALANCING =============== 12204.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12204.9 LDB: ============= START OF LOAD BALANCING ============== 12205.2 LDB: Largest compute 5797 load 0.023896 is 19.9% of average load 0.120292 LDB: Average compute 0.001366 is 1.1% of average load 0.120292 LDB: TIME 12205.2 LOAD: AVG 0.120292 MAX 0.165402 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 12205.2 LOAD: AVG 0.120292 MAX 0.165402 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 12205.2 LOAD: AVG 0.120292 MAX 0.165402 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 12205.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12205.2 PRESSURE: 4637000 -60.6743 -234.141 213.975 -234.142 -137.811 -36.3718 213.974 -36.3712 -111.771 GPRESSURE: 4637000 -64.7003 -207.212 160.406 -309.924 -75.5476 -84.3003 236.975 -14.6919 -73.7264 PRESSAVG: 4637000 -30.6374 -0.272718 -16.7804 -0.272704 -11.0204 -28.5571 -16.7804 -28.5571 44.6554 GPRESSAVG: 4637000 -30.8813 0.0125404 -16.9903 -0.880993 -10.7912 -28.7741 -16.8007 -28.6604 44.7664 TIMING: 4637000 CPU: 12203.4, 0.002595/step Wall: 12203.4, 0.002595/step, 3.86583 hours remaining, 210.175781 MB of memory in use. ENERGY: 4637000 645.5159 1838.6060 1835.9998 97.5561 -212706.6133 18076.2793 0.0000 0.0000 34311.7914 -155900.8648 297.0398 -190212.6562 -155806.9825 299.0429 -103.4187 -71.3248 563391.1264 0.9992 1.0313 PRESSURE: 4638000 -269.129 105.281 30.2907 105.282 -443.471 -87.1945 30.2903 -87.1947 -24.6392 GPRESSURE: 4638000 -222.74 67.485 72.9394 74.8098 -451.921 -129.084 17.0759 -13.9749 28.2564 PRESSAVG: 4638000 19.8429 -32.7572 -36.9798 -32.7572 -22.4099 11.9824 -36.9798 11.9823 2.57598 GPRESSAVG: 4638000 19.978 -32.5473 -37.0861 -32.5753 -22.5146 11.7083 -36.622 11.9519 2.37535 TIMING: 4638000 CPU: 12206, 0.00258572/step Wall: 12206, 0.00258572/step, 3.85128 hours remaining, 210.175781 MB of memory in use. ENERGY: 4638000 648.2386 1935.4357 1844.5869 108.4576 -212835.0285 17886.1824 0.0000 0.0000 34179.8130 -156232.3142 295.8973 -190412.1273 -156137.7403 298.0768 -245.7464 -215.4682 561806.5554 0.0030 -0.0537 PRESSURE: 4639000 0.0500572 17.1701 38.1016 17.1709 62.7361 188.995 38.1013 188.996 -53.9584 GPRESSURE: 4639000 -14.743 -56.7566 -6.71211 35.0205 154.939 125.276 95.9851 151.609 -36.3268 PRESSAVG: 4639000 38.2178 37.5908 37.7837 37.5909 -54.7703 28.758 37.7838 28.7579 0.965892 GPRESSAVG: 4639000 38.1966 37.2017 37.8754 37.8489 -54.789 28.6901 37.4448 28.9963 1.17582 TIMING: 4639000 CPU: 12208.5, 0.00258765/step Wall: 12208.5, 0.00258765/step, 3.85344 hours remaining, 210.175781 MB of memory in use. ENERGY: 4639000 635.3212 1860.9526 1854.9145 114.5675 -213090.9622 18245.0793 0.0000 0.0000 34460.7424 -155919.3848 298.3293 -190380.1271 -155824.5778 297.8217 2.9426 34.6232 562328.7870 -5.1955 -5.1388 PRESSURE: 4640000 20.566 -116.758 5.81897 -116.757 -241.556 19.7286 5.8193 19.7271 -44.5186 GPRESSURE: 4640000 7.71862 -99.3668 80.1612 19.582 -170.657 -73.7811 -19.6061 58.3533 7.20987 PRESSAVG: 4640000 -7.47636 -20.1035 20.8442 -20.1035 17.0257 -4.7172 20.8442 -4.71717 -3.50951 GPRESSAVG: 4640000 -7.54235 -19.7212 21.2916 -20.8588 17.1265 -4.48083 20.9813 -4.7616 -3.47547 TIMING: 4640000 CPU: 12211.1, 0.00260257/step Wall: 12211.1, 0.00260257/step, 3.87494 hours remaining, 210.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4640000 618.7036 1890.4878 1871.4099 110.8802 -212836.1699 18007.9986 0.0000 0.0000 34367.9043 -155968.7854 297.5256 -190336.6897 -155867.9535 298.3384 -88.5030 -51.9096 560526.1654 2.0133 2.0362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4640000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4640000 WRITING COORDINATES TO RESTART FILE AT STEP 4640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12216.4 LDB: ============== END OF LOAD BALANCING =============== 12216.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12216.4 LDB: ============= START OF LOAD BALANCING ============== 12216.6 LDB: Largest compute 5797 load 0.025199 is 21.0% of average load 0.120275 LDB: Average compute 0.001361 is 1.1% of average load 0.120275 LDB: TIME 12216.7 LOAD: AVG 0.120275 MAX 0.167446 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 12216.7 LOAD: AVG 0.120275 MAX 0.167446 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 12216.7 LOAD: AVG 0.120275 MAX 0.167446 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: ============== END OF LOAD BALANCING =============== 12216.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12216.7 PRESSURE: 4641000 158.787 -58.4497 82.0996 -58.4505 -175.658 88.919 82.1001 88.9178 89.3913 GPRESSURE: 4641000 156.656 -113.918 66.2186 -41.7304 -138.782 121.154 115.997 -5.15535 142.16 PRESSAVG: 4641000 4.56932 -4.90157 5.91264 -4.90157 -32.2363 -9.37952 5.91266 -9.37954 20.5709 GPRESSAVG: 4641000 4.4289 -4.83576 5.55459 -4.43613 -32.2251 -9.79811 5.77048 -9.0421 20.4737 TIMING: 4641000 CPU: 12214.9, 0.00370945/step Wall: 12214.9, 0.00370945/step, 5.52193 hours remaining, 210.558594 MB of memory in use. ENERGY: 4641000 635.9425 1934.9405 1835.6118 115.4427 -212871.4253 18150.8405 0.0000 0.0000 34748.9372 -155449.7102 300.8242 -190198.6474 -155358.5522 299.2200 24.1734 53.3445 562415.1210 -2.3654 -2.4408 PRESSURE: 4642000 -75.6684 -121.444 94.1316 -121.444 8.57498 -85.6673 94.132 -85.6682 83.9712 GPRESSURE: 4642000 -47.7181 -94.1898 138.489 -132.19 109.047 -84.3253 185.507 -3.48251 78.9532 PRESSAVG: 4642000 16.2892 5.93551 -2.01217 5.9355 -25.7296 -5.77101 -2.01218 -5.77102 14.856 GPRESSAVG: 4642000 16.0578 5.57094 -2.15344 5.89814 -25.407 -5.43069 -1.74688 -5.80689 14.8723 TIMING: 4642000 CPU: 12217.4, 0.00259135/step Wall: 12217.4, 0.00259135/step, 3.85679 hours remaining, 210.558594 MB of memory in use. ENERGY: 4642000 623.1565 1872.9638 1853.8346 111.4722 -212415.9908 18133.2865 0.0000 0.0000 34480.2952 -155340.9821 298.4986 -189821.2772 -155245.8440 300.1317 5.6259 46.7606 563448.9125 1.8052 1.8410 PRESSURE: 4643000 21.855 -46.655 149.242 -46.6543 85.9618 264.883 149.242 264.884 51.0137 GPRESSURE: 4643000 68.9543 -122.906 184.323 74.9473 90.2832 279.306 140.262 279.854 100.355 PRESSAVG: 4643000 19.4876 -18.2235 -7.6647 -18.2234 8.55867 -1.99362 -7.66469 -1.99364 -29.6164 GPRESSAVG: 4643000 19.5492 -18.2601 -8.01532 -17.9234 8.26734 -2.30749 -7.81984 -1.8324 -29.6068 TIMING: 4643000 CPU: 12220, 0.00257236/step Wall: 12220, 0.00257236/step, 3.82782 hours remaining, 210.558594 MB of memory in use. ENERGY: 4643000 661.5817 1850.1284 1859.1606 106.6253 -212664.9335 18214.3974 0.0000 0.0000 34739.8226 -155233.2175 300.7453 -189973.0401 -155142.4717 299.8861 52.9435 86.5310 562946.4975 -0.5234 -0.5968 PRESSURE: 4644000 106.445 -29.428 15.6227 -29.4289 201.483 214.306 15.6221 214.307 101.609 GPRESSURE: 4644000 177.752 2.79329 29.5249 -78.9951 175.052 205.479 10.635 263.759 169.48 PRESSAVG: 4644000 9.29763 -6.53061 -29.8605 -6.53063 -31.8533 23.3335 -29.8605 23.3335 18.5788 GPRESSAVG: 4644000 9.36949 -6.38565 -29.4751 -6.93532 -31.9068 23.4657 -29.3979 23.0442 18.5598 TIMING: 4644000 CPU: 12222.6, 0.00258121/step Wall: 12222.6, 0.00258121/step, 3.84027 hours remaining, 210.558594 MB of memory in use. ENERGY: 4644000 591.8249 1862.9009 1868.0050 105.3492 -212928.1354 18136.0675 0.0000 0.0000 34620.8234 -155743.1644 299.7151 -190363.9878 -155648.0685 299.7804 136.5124 174.0947 561698.6932 -1.3256 -1.3258 LDB: ============= START OF LOAD BALANCING ============== 12226.7 LDB: ============== END OF LOAD BALANCING =============== 12226.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12226.7 LDB: ============= START OF LOAD BALANCING ============== 12227 LDB: Largest compute 5797 load 0.023190 is 19.3% of average load 0.120228 LDB: Average compute 0.001361 is 1.1% of average load 0.120228 LDB: TIME 12227 LOAD: AVG 0.120228 MAX 0.165638 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 12227 LOAD: AVG 0.120228 MAX 0.165638 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.559 MB LDB: TIME 12227 LOAD: AVG 0.120228 MAX 0.165638 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.559 MB LDB: ============== END OF LOAD BALANCING =============== 12227 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12227 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4645000 WRITING COORDINATES TO RESTART FILE AT STEP 4645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4645000 92.9939 173.058 96.6576 173.058 -98.0357 84.6399 96.6583 84.6407 87.9746 GPRESSURE: 4645000 198.037 147.326 74.989 259.615 -97.1565 94.6064 91.9597 102.698 80.3325 PRESSAVG: 4645000 -38.6827 34.1845 -8.95026 34.1845 12.3524 22.1724 -8.95026 22.1724 28.513 GPRESSAVG: 4645000 -38.6231 34.1061 -9.31177 34.2366 12.3715 21.9983 -8.8272 22.3292 28.3433 TIMING: 4645000 CPU: 12225.3, 0.00265308/step Wall: 12225.3, 0.00265308/step, 3.94646 hours remaining, 211.328125 MB of memory in use. ENERGY: 4645000 629.2795 1943.8158 1836.2813 112.0461 -213309.3648 18331.3751 0.0000 0.0000 34732.1210 -155724.4460 300.6786 -190456.5670 -155638.4016 299.2831 27.6443 60.4042 562053.8730 0.7275 0.6972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4645000 PRESSURE: 4646000 -110.753 -67.4116 78.0564 -67.4122 10.3267 22.4099 78.0566 22.4079 -4.13024 GPRESSURE: 4646000 -59.6651 -88.6035 58.3067 -87.3066 63.2688 39.5109 38.6444 20.9233 -15.1591 PRESSAVG: 4646000 -27.4419 13.4139 24.58 13.4139 40.6514 -11.79 24.58 -11.7899 -19.3232 GPRESSAVG: 4646000 -27.3993 13.0006 24.9605 13.693 40.6502 -12.1067 24.1208 -11.8161 -19.4285 TIMING: 4646000 CPU: 12227.8, 0.00258736/step Wall: 12227.8, 0.00258736/step, 3.84797 hours remaining, 211.328125 MB of memory in use. ENERGY: 4646000 681.8853 1925.7877 1848.6180 106.9478 -212722.5862 17997.0663 0.0000 0.0000 34624.1938 -155538.0873 299.7443 -190162.2811 -155446.9360 299.6076 -34.8521 -3.8518 562367.4819 -2.0379 -2.0592 PRESSURE: 4647000 -115.13 -85.5401 -104.823 -85.5398 -213.835 -2.18015 -104.823 -2.18093 -103.565 GPRESSURE: 4647000 -77.7648 -105.394 -146.399 -114.932 -143.501 -48.5636 -41.4259 115.591 -120.576 PRESSAVG: 4647000 -15.6494 -12.2353 -27.9682 -12.2353 8.3509 -12.7194 -27.9682 -12.7194 16.7287 GPRESSAVG: 4647000 -15.7414 -12.0728 -27.5409 -12.7592 8.33681 -12.3064 -27.7681 -12.8085 16.6147 TIMING: 4647000 CPU: 12230.4, 0.00258791/step Wall: 12230.4, 0.00258791/step, 3.84809 hours remaining, 211.328125 MB of memory in use. ENERGY: 4647000 658.4334 1923.1825 1852.5900 102.3077 -212579.5472 17775.7662 0.0000 0.0000 34357.4885 -155909.7789 297.4354 -190267.2674 -155820.1602 299.4487 -144.1765 -113.9475 560731.3430 3.1434 3.0700 PRESSURE: 4648000 -113.043 -86.0198 -135.748 -86.0207 128.882 92.0949 -135.747 92.0942 42.6693 GPRESSURE: 4648000 -100.445 -51.6365 -67.6563 -60.2643 119.241 63.8557 -66.1387 92.9171 140.805 PRESSAVG: 4648000 29.6272 2.03835 2.71502 2.03832 19.1318 10.3412 2.715 10.3412 -21.4003 GPRESSAVG: 4648000 29.6964 2.22698 2.59065 2.22744 18.9179 10.2093 2.9579 10.0321 -21.0623 TIMING: 4648000 CPU: 12233, 0.00259641/step Wall: 12233, 0.00259641/step, 3.86 hours remaining, 211.328125 MB of memory in use. ENERGY: 4648000 610.7744 1880.6298 1856.4149 108.9171 -212990.8457 18231.4116 0.0000 0.0000 34479.0476 -155823.6504 298.4878 -190302.6980 -155729.6356 298.9359 19.5027 53.2006 561974.1867 9.1196 9.1840 LDB: ============= START OF LOAD BALANCING ============== 12237.2 LDB: ============== END OF LOAD BALANCING =============== 12237.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12237.2 LDB: ============= START OF LOAD BALANCING ============== 12237.4 LDB: Largest compute 5797 load 0.026402 is 21.9% of average load 0.120295 LDB: Average compute 0.001361 is 1.1% of average load 0.120295 LDB: TIME 12237.4 LOAD: AVG 0.120295 MAX 0.168745 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.324 MB LDB: TIME 12237.4 LOAD: AVG 0.120295 MAX 0.168745 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.395 MB LDB: TIME 12237.4 LOAD: AVG 0.120295 MAX 0.168745 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12237.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12237.4 PRESSURE: 4649000 -272.691 -31.9385 75.2555 -31.9385 -61.5327 103.735 75.2554 103.735 -62.8949 GPRESSURE: 4649000 -200.541 -32.8682 140.324 -62.4199 -41.6694 47.0378 88.5503 120.125 -58.7202 PRESSAVG: 4649000 5.15336 25.1309 -12.7178 25.1309 26.278 10.0702 -12.7177 10.0701 -9.15816 GPRESSAVG: 4649000 4.98513 24.8048 -12.8057 25.0804 26.5239 9.71684 -12.8377 10.4517 -9.28025 TIMING: 4649000 CPU: 12235.6, 0.0026075/step Wall: 12235.6, 0.0026075/step, 3.87575 hours remaining, 211.515625 MB of memory in use. ENERGY: 4649000 646.1821 1920.2067 1845.3145 114.0566 -213066.3975 18189.2205 0.0000 0.0000 34433.8799 -155917.5371 298.0967 -190351.4171 -155827.3716 298.9888 -132.3730 -100.3102 562259.3193 7.4244 7.4096 PRESSURE: 4650000 -59.6974 98.8765 -152.327 98.8767 -158.018 -79.8807 -152.327 -79.8817 -52.1176 GPRESSURE: 4650000 32.8426 49.3785 -191.459 100.43 -213.168 -10.6872 -151.097 -101.787 -4.44535 PRESSAVG: 4650000 -22.5125 11.6194 16.2398 11.6194 24.8579 4.30341 16.2397 4.30339 -1.89515 GPRESSAVG: 4650000 -22.502 12.1709 16.2313 11.2784 24.8548 4.54352 16.4284 4.107 -1.87742 TIMING: 4650000 CPU: 12238.2, 0.00258901/step Wall: 12238.2, 0.00258901/step, 3.84756 hours remaining, 211.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4650000 672.7381 1859.6899 1849.3205 108.8690 -212594.9248 17925.7433 0.0000 0.0000 34505.9794 -155672.5845 298.7209 -190178.5639 -155583.1141 299.2983 -89.9445 -61.5903 562271.0554 0.1501 0.1585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4650000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4650000 WRITING COORDINATES TO RESTART FILE AT STEP 4650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4651000 -142.242 -70.8827 -46.388 -70.8832 -101.164 94.8956 -46.3884 94.8949 109.214 GPRESSURE: 4651000 -88.2704 -6.9902 23.9659 46.5049 -49.4589 90.5325 -79.8035 148.044 101.982 PRESSAVG: 4651000 -5.71943 -25.6331 -9.97796 -25.6331 30.228 -12.347 -9.97797 -12.3471 -25.9029 GPRESSAVG: 4651000 -5.82541 -25.6861 -9.75825 -25.0923 30.4094 -12.9294 -10.1871 -11.7677 -26.0328 TIMING: 4651000 CPU: 12240.9, 0.0026428/step Wall: 12240.9, 0.0026428/step, 3.92675 hours remaining, 211.714844 MB of memory in use. ENERGY: 4651000 657.5469 1881.0695 1852.2414 102.8910 -213079.0380 18098.1592 0.0000 0.0000 34757.0124 -155730.1177 300.8941 -190487.1300 -155630.2981 299.2927 -44.7305 -11.9157 561118.2871 -0.4648 -0.4830 PRESSURE: 4652000 204.014 -23.1007 -41.0582 -23.1018 74.4563 12.3655 -41.0587 12.3665 187.713 GPRESSURE: 4652000 267.279 -100.44 -85.3434 24.7562 135.472 -33.7467 -12.6027 -33.1685 168.719 PRESSAVG: 4652000 39.084 -21.0736 18.217 -21.0736 -38.4897 -2.71446 18.2169 -2.71447 -0.844074 GPRESSAVG: 4652000 39.0746 -21.5729 18.1662 -20.8323 -38.5772 -2.17884 18.2375 -3.00732 -0.790974 TIMING: 4652000 CPU: 12243.4, 0.00258592/step Wall: 12243.4, 0.00258592/step, 3.84152 hours remaining, 211.714844 MB of memory in use. ENERGY: 4652000 627.4339 1914.6341 1824.5839 100.9917 -212969.9661 18449.9229 0.0000 0.0000 34442.8702 -155609.5295 298.1746 -190052.3997 -155516.3190 299.4909 155.3944 190.4901 563241.2201 -0.0833 -0.0978 LDB: ============= START OF LOAD BALANCING ============== 12247.6 LDB: ============== END OF LOAD BALANCING =============== 12247.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12247.6 LDB: ============= START OF LOAD BALANCING ============== 12247.8 LDB: Largest compute 5797 load 0.024848 is 20.7% of average load 0.120239 LDB: Average compute 0.001360 is 1.1% of average load 0.120239 LDB: TIME 12247.9 LOAD: AVG 0.120239 MAX 0.166961 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 12247.9 LOAD: AVG 0.120239 MAX 0.166961 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: TIME 12247.9 LOAD: AVG 0.120239 MAX 0.166961 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: ============== END OF LOAD BALANCING =============== 12247.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12247.9 PRESSURE: 4653000 -114.679 21.8999 -30.4839 21.8994 91.4313 20.745 -30.4837 20.7454 -198.307 GPRESSURE: 4653000 -142.346 26.6224 -60.6405 -81.5933 171.424 -39.5824 -32.1142 105.238 -157.556 PRESSAVG: 4653000 47.7811 -0.59112 -15.566 -0.591156 -6.59315 14.44 -15.5659 14.44 -40.3555 GPRESSAVG: 4653000 47.713 -0.480714 -15.4272 -0.679682 -6.5911 14.2747 -15.7741 14.7939 -40.3143 TIMING: 4653000 CPU: 12246.1, 0.0026047/step Wall: 12246.1, 0.0026047/step, 3.8687 hours remaining, 212.039062 MB of memory in use. ENERGY: 4653000 652.2128 1842.2182 1850.7260 107.9732 -212840.8426 18081.1977 0.0000 0.0000 34664.9446 -155641.5701 300.0971 -190306.5147 -155545.6247 299.1921 -73.8518 -42.8261 561719.6576 0.2775 0.2692 PRESSURE: 4654000 42.4199 -160.554 -257.913 -160.555 17.9778 80.0286 -257.912 80.0283 18.6209 GPRESSURE: 4654000 39.9052 -142.032 -330.781 -179.457 89.3729 106.118 -256.787 42.469 50.372 PRESSAVG: 4654000 4.62869 11.182 6.13486 11.1821 5.21999 -21.3731 6.13487 -21.3731 -15.9569 GPRESSAVG: 4654000 4.47204 11.22 5.92528 11.0594 5.22652 -21.3656 6.20374 -21.5309 -16.0142 TIMING: 4654000 CPU: 12248.6, 0.0025809/step Wall: 12248.6, 0.0025809/step, 3.83263 hours remaining, 212.039062 MB of memory in use. ENERGY: 4654000 621.7395 1877.8709 1834.8983 105.3480 -213127.4538 18296.4302 0.0000 0.0000 34507.4470 -155883.7199 298.7336 -190391.1669 -155785.2742 299.1771 26.3395 59.8834 563429.7346 -2.0361 -2.1052 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4655000 WRITING COORDINATES TO RESTART FILE AT STEP 4655000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4655000 8.54163 -9.05977 -10.8504 -9.06026 23.3841 -54.5113 -10.8499 -54.5114 -141.296 GPRESSURE: 4655000 43.1604 31.0545 -1.31365 -0.0297509 43.8021 -32.8017 22.8235 -66.082 -93.7671 PRESSAVG: 4655000 -2.49357 -12.6524 32.2777 -12.6525 -15.1079 19.4101 32.2778 19.4101 27.7765 GPRESSAVG: 4655000 -2.67076 -12.5618 32.6872 -13.0701 -15.2474 19.2381 32.0641 19.521 27.9992 TIMING: 4655000 CPU: 12251.2, 0.00260715/step Wall: 12251.2, 0.00260715/step, 3.87089 hours remaining, 212.164062 MB of memory in use. ENERGY: 4655000 623.7741 1858.6049 1856.9581 114.6894 -212913.3212 18116.0185 0.0000 0.0000 34367.7307 -155975.5456 297.5241 -190343.2762 -155881.2672 298.4632 -36.4568 -2.2682 561803.7817 3.3917 3.3604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4655000 WRITING VELOCITIES TO RESTART FILE AT STEP 4655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4656000 -131.849 -33.1232 -76.1447 -33.124 124.145 119.9 -76.1456 119.9 -71.5597 GPRESSURE: 4656000 -82.2377 16.9473 -126.984 -108.634 130.688 164.635 -254.144 139.241 -32.2188 PRESSAVG: 4656000 -37.7648 -4.77703 12.0504 -4.77709 26.7956 6.53669 12.0504 6.5367 10.0041 GPRESSAVG: 4656000 -37.4508 -4.83841 11.9306 -4.50605 26.8092 7.01643 12.0961 6.30555 9.92722 TIMING: 4656000 CPU: 12253.8, 0.00260391/step Wall: 12253.8, 0.00260391/step, 3.86535 hours remaining, 212.164062 MB of memory in use. ENERGY: 4656000 633.5636 1883.5036 1867.5475 102.7642 -213327.0568 18304.7306 0.0000 0.0000 34407.6918 -156127.2554 297.8700 -190534.9473 -156034.0028 298.0739 -26.4213 5.4106 561890.0727 -0.3217 -0.2381 LDB: ============= START OF LOAD BALANCING ============== 12258 LDB: ============== END OF LOAD BALANCING =============== 12258 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12258 LDB: ============= START OF LOAD BALANCING ============== 12258.2 LDB: Largest compute 5797 load 0.023885 is 19.9% of average load 0.120281 LDB: Average compute 0.001360 is 1.1% of average load 0.120281 LDB: TIME 12258.3 LOAD: AVG 0.120281 MAX 0.164767 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.504 MB LDB: TIME 12258.3 LOAD: AVG 0.120281 MAX 0.164767 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: TIME 12258.3 LOAD: AVG 0.120281 MAX 0.164767 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: ============== END OF LOAD BALANCING =============== 12258.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12258.3 PRESSURE: 4657000 264.148 -66.919 -16.8658 -66.92 3.56924 175.329 -16.8673 175.329 -199.01 GPRESSURE: 4657000 275.256 -27.5558 -4.9671 -86.8198 39.9643 174.543 -5.63034 245.993 -153.187 PRESSAVG: 4657000 13.733 14.2206 -55.2589 14.2206 25.2821 19.0771 -55.2589 19.0771 -31.2513 GPRESSAVG: 4657000 13.6609 14.4347 -55.2156 13.9501 25.145 18.8603 -55.1854 18.9683 -31.2989 TIMING: 4657000 CPU: 12256.4, 0.00260326/step Wall: 12256.4, 0.00260326/step, 3.86366 hours remaining, 211.269531 MB of memory in use. ENERGY: 4657000 629.6258 1907.5243 1858.4300 106.0930 -212904.6073 18200.0695 0.0000 0.0000 34368.5092 -155834.3555 297.5308 -190202.8647 -155747.3824 297.6351 22.9022 54.0109 562450.6347 2.5879 2.5023 PRESSURE: 4658000 -190.608 45.6379 23.1235 45.638 23.4593 95.3136 23.124 95.3144 0.226431 GPRESSURE: 4658000 -85.8841 36.2267 55.1535 19.1527 -24.9471 56.5584 34.621 119.864 52.8294 PRESSAVG: 4658000 12.3561 -3.09284 17.0904 -3.09288 13.0682 6.67968 17.0904 6.6797 -32.918 GPRESSAVG: 4658000 12.1475 -3.01439 17.104 -3.06053 13.2259 7.12218 16.9166 6.54837 -33.0736 TIMING: 4658000 CPU: 12259, 0.00259076/step Wall: 12259, 0.00259076/step, 3.8444 hours remaining, 211.472656 MB of memory in use. ENERGY: 4658000 631.0597 1845.1993 1826.5947 102.7269 -212912.5023 18161.3171 0.0000 0.0000 34410.8049 -155934.7998 297.8970 -190345.6047 -155844.4699 298.7425 -55.6408 -19.3339 562062.2971 -2.4979 -2.5667 PRESSURE: 4659000 -78.4943 -76.2474 -87.52 -76.2474 50.1049 78.7319 -87.52 78.7304 -90.4403 GPRESSURE: 4659000 -13.8838 -60.6576 -10.9746 -124.886 77.5725 62.9994 -119.327 94.9814 -79.1504 PRESSAVG: 4659000 7.00835 -4.60798 -11.1866 -4.60796 12.6685 10.8941 -11.1866 10.8941 9.07446 GPRESSAVG: 4659000 6.93817 -5.02462 -11.1127 -4.66852 12.7033 10.2604 -10.5824 11.1865 8.99544 TIMING: 4659000 CPU: 12261.6, 0.00259492/step Wall: 12261.6, 0.00259492/step, 3.84986 hours remaining, 211.730469 MB of memory in use. ENERGY: 4659000 654.1264 1811.3040 1838.1155 102.6210 -213065.1262 18140.4332 0.0000 0.0000 34694.1060 -155824.4201 300.3495 -190518.5261 -155729.2961 298.6212 -39.6099 -5.1539 560525.9097 9.5838 9.5456 PRESSURE: 4660000 -80.4712 88.0497 -66.1974 88.0501 49.9146 -30.9884 -66.198 -30.9875 26.8238 GPRESSURE: 4660000 -80.5717 103.18 -31.9289 28.9501 48.5852 -24.1064 -39.852 -52.3712 137.799 PRESSAVG: 4660000 14.4907 -1.02639 -33.3866 -1.02637 -16.1671 24.2643 -33.3867 24.2643 -15.5938 GPRESSAVG: 4660000 14.6334 -1.33001 -33.424 -0.761224 -16.0746 24.8814 -33.6258 23.9068 -15.7389 TIMING: 4660000 CPU: 12264.2, 0.00259172/step Wall: 12264.2, 0.00259172/step, 3.84439 hours remaining, 211.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4660000 646.5129 1889.3739 1869.1726 111.5831 -212784.9797 17989.4416 0.0000 0.0000 34698.0205 -155580.8750 300.3834 -190278.8956 -155483.6926 299.0402 -1.2443 35.2708 559977.3383 -5.7567 -5.7267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4660000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4660000 WRITING COORDINATES TO RESTART FILE AT STEP 4660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12268.4 LDB: ============== END OF LOAD BALANCING =============== 12268.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12268.4 LDB: ============= START OF LOAD BALANCING ============== 12268.7 LDB: Largest compute 5797 load 0.025696 is 21.4% of average load 0.120352 LDB: Average compute 0.001359 is 1.1% of average load 0.120352 LDB: TIME 12268.7 LOAD: AVG 0.120352 MAX 0.16517 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 12268.7 LOAD: AVG 0.120352 MAX 0.16517 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 12268.7 LOAD: AVG 0.120352 MAX 0.16517 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12268.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12268.7 PRESSURE: 4661000 76.5182 -0.776051 159.862 -0.776103 227.769 75.0187 159.862 75.0193 121.633 GPRESSURE: 4661000 119.499 20.9726 150.77 53.464 259.592 137.631 145.508 -17.0032 148.18 PRESSAVG: 4661000 -5.84212 -11.3747 17.4935 -11.3747 17.3019 -4.33899 17.4935 -4.33903 -21.7647 GPRESSAVG: 4661000 -5.66196 -10.8514 17.4319 -11.4161 17.3657 -4.39696 17.582 -4.28876 -21.7533 TIMING: 4661000 CPU: 12266.9, 0.0026786/step Wall: 12266.9, 0.0026786/step, 3.97251 hours remaining, 211.269531 MB of memory in use. ENERGY: 4661000 671.7763 1901.1884 1839.1037 115.6246 -213061.9051 18381.3541 0.0000 0.0000 34496.3868 -155656.4712 298.6379 -190152.8580 -155566.8621 299.6595 141.9734 175.7572 562142.2404 -3.4350 -3.3499 PRESSURE: 4662000 27.2792 -213.921 -158.416 -213.922 -174.679 -21.0799 -158.416 -21.0792 -106.252 GPRESSURE: 4662000 48.9778 -164.332 -169.26 -285.09 -169.101 32.599 -138.329 -52.7419 -29.165 PRESSAVG: 4662000 -14.7065 24.2183 -19.8111 24.2183 13.9822 -24.4789 -19.8111 -24.4789 -4.01228 GPRESSAVG: 4662000 -14.9665 24.0185 -19.82 24.1922 14.1135 -24.4163 -19.4225 -24.3077 -4.04235 TIMING: 4662000 CPU: 12269.5, 0.0025999/step Wall: 12269.5, 0.0025999/step, 3.85508 hours remaining, 211.269531 MB of memory in use. ENERGY: 4662000 640.7937 1910.4825 1850.2379 108.0648 -212696.6791 17954.0412 0.0000 0.0000 34427.4760 -155805.5832 298.0413 -190233.0592 -155702.3752 299.5751 -84.5507 -49.7627 561734.3787 -1.5789 -1.6318 PRESSURE: 4663000 -209.294 -4.85357 196.874 -4.85307 -22.5667 -37.702 196.873 -37.7015 157.942 GPRESSURE: 4663000 -204.902 -98.3685 254.838 18.7132 17.9689 -35.7862 102.994 -38.5752 212.686 PRESSAVG: 4663000 -4.81424 -11.1602 -10.2506 -11.1602 28.3619 -1.26589 -10.2507 -1.26584 -8.92571 GPRESSAVG: 4663000 -4.66187 -11.3355 -10.0894 -10.9657 28.0967 -1.04305 -10.6669 -1.41027 -8.89257 TIMING: 4663000 CPU: 12272.1, 0.00259343/step Wall: 12272.1, 0.00259343/step, 3.84476 hours remaining, 211.527344 MB of memory in use. ENERGY: 4663000 650.2223 1843.6797 1863.6944 110.3261 -213103.4178 18253.4488 0.0000 0.0000 34472.4202 -155909.6262 298.4304 -190382.0464 -155803.5861 298.8518 -24.6397 8.5842 562412.1906 4.8740 4.8474 PRESSURE: 4664000 -207.703 111.462 -30.0557 111.463 -181.553 -21.2421 -30.0558 -21.2412 24.5979 GPRESSURE: 4664000 -168.398 129.539 -38.5574 18.6246 -197.706 31.1193 28.1642 -114.983 102.744 PRESSAVG: 4664000 -13.5769 9.4056 16.1309 9.40555 13.8881 -1.77102 16.1309 -1.77101 -0.484396 GPRESSAVG: 4664000 -13.7842 9.02862 15.3668 9.65273 14.1865 -2.41558 16.5177 -1.48607 -0.577177 TIMING: 4664000 CPU: 12274.7, 0.00258378/step Wall: 12274.7, 0.00258378/step, 3.82974 hours remaining, 211.527344 MB of memory in use. ENERGY: 4664000 650.2453 1851.0823 1859.4340 115.1641 -212945.5515 17934.8613 0.0000 0.0000 34628.6543 -155906.1102 299.7829 -190534.7644 -155811.6248 298.5983 -121.5526 -87.7868 561657.9555 -0.0577 -0.0583 LDB: ============= START OF LOAD BALANCING ============== 12278.8 LDB: ============== END OF LOAD BALANCING =============== 12278.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12278.8 LDB: ============= START OF LOAD BALANCING ============== 12279.1 LDB: Largest compute 5797 load 0.026550 is 22.1% of average load 0.120248 LDB: Average compute 0.001368 is 1.1% of average load 0.120248 LDB: TIME 12279.1 LOAD: AVG 0.120248 MAX 0.167442 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 12279.1 LOAD: AVG 0.120248 MAX 0.167442 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 12279.1 LOAD: AVG 0.120248 MAX 0.167442 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12279.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12279.1 PRESSURE: 4665000 -342.748 6.60176 -22.1149 6.60133 -118.176 -77.3463 -22.1153 -77.3453 -164.055 GPRESSURE: 4665000 -319.509 -9.58712 68.5007 -5.10312 -87.7998 -100.501 -116.668 -52.1396 -131.08 PRESSAVG: 4665000 -29.831 -10.1597 -22.6056 -10.1596 20.1001 24.6311 -22.6056 24.6311 -9.42192 GPRESSAVG: 4665000 -29.6108 -9.71156 -22.0475 -10.5878 19.8642 25.2047 -22.7663 24.5608 -9.51828 TIMING: 4665000 CPU: 12277.3, 0.00260662/step Wall: 12277.3, 0.00260662/step, 3.86286 hours remaining, 211.578125 MB of memory in use. ENERGY: 4665000 660.8230 1849.4993 1840.6141 108.8304 -212791.7836 17922.0931 0.0000 0.0000 34612.6530 -155797.2708 299.6444 -190409.9237 -155702.0734 299.1478 -208.3266 -179.4631 562855.6037 -6.3843 -6.4216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4665000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4665000 WRITING COORDINATES TO RESTART FILE AT STEP 4665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4666000 -33.1132 -203.108 -99.572 -203.109 98.72 135.815 -99.5725 135.816 2.28707 GPRESSURE: 4666000 -54.1013 -104.233 -151.002 -270.092 81.0983 166.219 -159.607 105.098 129.671 PRESSAVG: 4666000 -2.25036 14.6271 -6.24972 14.6271 20.7135 13.7213 -6.24971 13.7212 -1.54205 GPRESSAVG: 4666000 -2.48832 14.6864 -6.45346 14.704 20.5042 13.1381 -6.2051 13.6932 -1.28838 TIMING: 4666000 CPU: 12279.9, 0.00264742/step Wall: 12279.9, 0.00264742/step, 3.92259 hours remaining, 212.160156 MB of memory in use. ENERGY: 4666000 630.7526 1849.1290 1845.6533 106.2863 -213285.9354 18387.8460 0.0000 0.0000 34525.3324 -155940.9358 298.8885 -190466.2682 -155852.3109 298.7027 22.6313 52.2226 562114.6306 5.6404 5.5758 PRESSURE: 4667000 -101.965 172.284 -141.081 172.284 75.3271 128.514 -141.08 128.515 -139.255 GPRESSURE: 4667000 -98.5303 96.0865 -186.511 206.587 96.9996 105.892 -35.9143 120.53 -81.1617 PRESSAVG: 4667000 -9.30994 -3.84669 -38.4405 -3.8467 30.2421 34.9532 -38.4406 34.9532 -28.6763 GPRESSAVG: 4667000 -9.58405 -3.90219 -38.2469 -3.71974 30.3692 35.395 -38.4412 35.0895 -28.7743 TIMING: 4667000 CPU: 12282.5, 0.00257371/step Wall: 12282.5, 0.00257371/step, 3.81266 hours remaining, 212.160156 MB of memory in use. ENERGY: 4667000 637.9678 1813.2895 1850.5034 106.1720 -212928.3038 18184.9019 0.0000 0.0000 34367.3967 -155968.0725 297.5212 -190335.4692 -155877.7113 298.8063 -55.2974 -27.5641 561684.7094 -2.5814 -2.6630 PRESSURE: 4668000 -290.431 -64.0874 60.659 -64.0876 -191.326 90.6837 60.6589 90.6846 -352.864 GPRESSURE: 4668000 -264.306 -129.528 62.2883 28.1118 -110.081 85.4911 49.6066 78.6594 -364.873 PRESSAVG: 4668000 -3.23019 7.88961 20.7756 7.88964 13.547 -19.4057 20.7756 -19.4057 -10.5269 GPRESSAVG: 4668000 -3.12437 8.10478 20.5672 7.68666 13.6006 -19.2105 20.7484 -19.6243 -10.597 TIMING: 4668000 CPU: 12285.1, 0.00257878/step Wall: 12285.1, 0.00257878/step, 3.81946 hours remaining, 212.160156 MB of memory in use. ENERGY: 4668000 667.2858 1879.5175 1854.1522 104.6998 -213054.7421 17880.6401 0.0000 0.0000 34420.4052 -156248.0417 297.9801 -190668.4468 -156151.7658 298.2983 -278.2072 -246.4199 563465.1526 -0.0700 -0.0403 LDB: ============= START OF LOAD BALANCING ============== 12289.2 LDB: ============== END OF LOAD BALANCING =============== 12289.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12289.2 LDB: ============= START OF LOAD BALANCING ============== 12289.5 LDB: Largest compute 5797 load 0.026117 is 21.7% of average load 0.120373 LDB: Average compute 0.001361 is 1.1% of average load 0.120373 LDB: TIME 12289.5 LOAD: AVG 0.120373 MAX 0.16295 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.609 MB LDB: TIME 12289.5 LOAD: AVG 0.120373 MAX 0.16295 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.609 MB LDB: TIME 12289.5 LOAD: AVG 0.120373 MAX 0.16295 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.609 MB LDB: ============== END OF LOAD BALANCING =============== 12289.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12289.5 PRESSURE: 4669000 -29.2047 6.70464 139.224 6.7058 -110.101 -67.3106 139.223 -67.3101 -51.3189 GPRESSURE: 4669000 -11.192 -62.1601 131.848 31.1855 -91.7551 -102.299 132.385 -113.333 17.9225 PRESSAVG: 4669000 25.8114 -23.2979 6.10304 -23.2979 -25.0308 -2.32667 6.10303 -2.32669 9.09016 GPRESSAVG: 4669000 25.7349 -23.1701 5.83362 -23.4237 -24.976 -2.53411 6.38342 -2.00326 9.09922 TIMING: 4669000 CPU: 12287.7, 0.00259622/step Wall: 12287.7, 0.00259622/step, 3.84457 hours remaining, 210.046875 MB of memory in use. ENERGY: 4669000 667.7534 1886.2899 1849.2928 101.4584 -212995.5819 18030.8880 0.0000 0.0000 34433.7096 -156026.1897 298.0953 -190459.8994 -155928.1042 298.0018 -63.5416 -28.3416 562085.5761 3.2903 3.2860 PRESSURE: 4670000 -96.3355 -26.6583 25.8333 -26.6583 32.6077 64.5838 25.8335 64.5852 25.2344 GPRESSURE: 4670000 -54.7759 -31.2148 31.5592 -35.6232 43.2717 25.484 -22.0413 59.7022 67.098 PRESSAVG: 4670000 -9.01051 40.8705 -23.9315 40.8705 -0.488819 2.91112 -23.9315 2.91111 4.48043 GPRESSAVG: 4670000 -8.94484 40.7186 -23.3043 41.2948 -0.592844 3.00636 -24.4735 2.46848 4.38993 TIMING: 4670000 CPU: 12290.3, 0.00259917/step Wall: 12290.3, 0.00259917/step, 3.84822 hours remaining, 210.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4670000 648.9325 1855.0735 1894.0469 111.2241 -212857.0888 18197.3630 0.0000 0.0000 34644.0927 -155506.3561 299.9166 -190150.4489 -155404.2789 298.6765 -12.8312 18.5313 562882.0059 -1.6730 -1.7159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4670000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4670000 WRITING COORDINATES TO RESTART FILE AT STEP 4670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4671000 -122.585 -93.9112 80.3399 -93.9115 143.333 28.1333 80.3396 28.1336 206.85 GPRESSURE: 4671000 -117.366 -91.4612 67.9441 -47.8269 207.662 18.012 82.161 -43.2892 235.302 PRESSAVG: 4671000 9.98722 15.2843 3.85131 15.2844 11.685 4.76708 3.85132 4.76705 -21.0436 GPRESSAVG: 4671000 9.76757 15.0873 3.69449 15.5088 11.5792 4.56496 3.95618 4.86112 -20.8177 TIMING: 4671000 CPU: 12292.9, 0.00261571/step Wall: 12292.9, 0.00261571/step, 3.87198 hours remaining, 210.046875 MB of memory in use. ENERGY: 4671000 641.0154 1853.0139 1827.4078 100.7262 -212799.5229 18259.0957 0.0000 0.0000 34385.2073 -155733.0566 297.6754 -190118.2639 -155637.4111 299.6853 75.8660 108.5328 561650.5358 0.2095 0.1763 PRESSURE: 4672000 -66.2732 -25.0186 43.8142 -25.0187 -69.2331 44.1069 43.8148 44.1065 150.88 GPRESSURE: 4672000 -63.3652 -36.5851 113.38 -106.768 -23.7996 84.4576 39.3993 83.0293 193.906 PRESSAVG: 4672000 17.965 8.53878 -9.1165 8.53878 -22.9661 14.3422 -9.11653 14.3421 -9.24458 GPRESSAVG: 4672000 18.1321 8.68618 -9.45226 8.39346 -22.8733 14.8207 -9.05112 14.4296 -9.34529 TIMING: 4672000 CPU: 12295.5, 0.00258806/step Wall: 12295.5, 0.00258806/step, 3.83033 hours remaining, 210.046875 MB of memory in use. ENERGY: 4672000 640.1409 1863.8449 1852.8951 109.4992 -212548.5182 18090.0150 0.0000 0.0000 34584.1167 -155408.0065 299.3974 -189992.1232 -155312.3266 299.6439 5.1246 35.5803 561897.4210 -4.7486 -4.6955 LDB: ============= START OF LOAD BALANCING ============== 12299.6 LDB: ============== END OF LOAD BALANCING =============== 12299.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12299.6 LDB: ============= START OF LOAD BALANCING ============== 12299.9 LDB: Largest compute 5797 load 0.026255 is 21.8% of average load 0.120313 LDB: Average compute 0.001364 is 1.1% of average load 0.120313 LDB: TIME 12299.9 LOAD: AVG 0.120313 MAX 0.166258 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 12299.9 LOAD: AVG 0.120313 MAX 0.166258 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: TIME 12299.9 LOAD: AVG 0.120313 MAX 0.166258 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: ============== END OF LOAD BALANCING =============== 12299.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12299.9 PRESSURE: 4673000 -8.72749 -25.0994 -28.5124 -25.0997 -138.978 7.46725 -28.5121 7.46729 2.03129 GPRESSURE: 4673000 73.8558 -0.0377871 -0.888182 -50.9739 -173.481 6.0736 -43.5155 -52.8695 37.3247 PRESSAVG: 4673000 -16.7658 12.8588 0.853173 12.8587 -4.34707 6.30737 0.853182 6.3074 15.3468 GPRESSAVG: 4673000 -16.8831 12.9605 0.837103 12.8137 -4.47759 5.74556 1.01101 6.44957 15.3792 TIMING: 4673000 CPU: 12298.1, 0.00259781/step Wall: 12298.1, 0.00259781/step, 3.84404 hours remaining, 211.394531 MB of memory in use. ENERGY: 4673000 623.2648 1869.8669 1840.2084 101.3379 -212374.7260 17969.8383 0.0000 0.0000 34505.0786 -155465.1311 298.7131 -189970.2097 -155368.2736 299.6234 -48.5581 -20.7669 564156.8732 -1.9220 -1.9938 PRESSURE: 4674000 144.481 25.2083 -45.0918 25.2085 -164.148 77.3671 -45.093 77.3684 169.189 GPRESSURE: 4674000 152.822 -17.8152 -12.1543 28.4788 -109.435 95.7772 -102.979 31.6507 193.943 PRESSAVG: 4674000 22.3277 -13.1933 -21.2509 -13.1933 -13.2734 27.1302 -21.2509 27.1302 10.1411 GPRESSAVG: 4674000 22.1328 -13.3145 -21.3519 -12.9555 -13.0565 27.5585 -21.4749 26.8806 10.2082 TIMING: 4674000 CPU: 12300.7, 0.00258544/step Wall: 12300.7, 0.00258544/step, 3.82501 hours remaining, 211.394531 MB of memory in use. ENERGY: 4674000 621.0756 1866.5547 1851.7890 100.1775 -212791.0142 18187.6962 0.0000 0.0000 34451.4368 -155712.2843 298.2487 -190163.7211 -155616.6967 299.5366 49.8408 79.1098 562276.3558 6.3985 6.4282 PRESSURE: 4675000 -90.216 -6.81406 113.841 -6.81316 -192.661 -26.979 113.841 -26.9795 24.6774 GPRESSURE: 4675000 -112.693 35.2887 95.2267 25.583 -135.377 -21.7426 149.433 -10.4439 81.2016 PRESSAVG: 4675000 3.11116 -33.8261 -5.25437 -33.8262 27.3939 14.1057 -5.25438 14.1057 -27.4993 GPRESSAVG: 4675000 3.08921 -33.7595 -5.16344 -33.4772 27.3615 13.9869 -5.52305 14.0743 -27.4352 TIMING: 4675000 CPU: 12303.2, 0.00257619/step Wall: 12303.2, 0.00257619/step, 3.81062 hours remaining, 211.394531 MB of memory in use. ENERGY: 4675000 664.7846 1872.8380 1859.5181 99.3741 -212836.9353 17888.7165 0.0000 0.0000 34678.8380 -155772.8659 300.2174 -190451.7039 -155685.9014 299.4986 -86.0667 -55.6225 561082.0802 1.0019 1.0052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4675000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4675000 WRITING COORDINATES TO RESTART FILE AT STEP 4675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4676000 -94.9692 75.1397 46.6004 75.1391 78.8257 121.711 46.5982 121.71 -218.289 GPRESSURE: 4676000 -113.389 -2.75753 115.25 110.553 105.41 160.31 -24.1599 38.4605 -122.718 PRESSAVG: 4676000 14.4137 24.3784 12.0552 24.3784 -5.07581 -9.90847 12.0552 -9.90846 -5.26252 GPRESSAVG: 4676000 14.5444 24.4769 11.7047 24.2551 -5.1267 -10.0921 12.3004 -9.44264 -5.17175 TIMING: 4676000 CPU: 12305.9, 0.00265916/step Wall: 12305.9, 0.00265916/step, 3.93261 hours remaining, 211.394531 MB of memory in use. ENERGY: 4676000 642.6781 1895.4685 1853.8852 107.4576 -212734.9143 17999.4124 0.0000 0.0000 34575.1940 -155660.8184 299.3201 -190236.0124 -155573.9050 298.9917 -78.1442 -43.5658 561146.3458 1.3585 1.4153 LDB: ============= START OF LOAD BALANCING ============== 12310 LDB: ============== END OF LOAD BALANCING =============== 12310 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12310 LDB: ============= START OF LOAD BALANCING ============== 12310.3 LDB: Largest compute 5797 load 0.026777 is 22.2% of average load 0.120390 LDB: Average compute 0.001365 is 1.1% of average load 0.120390 LDB: TIME 12310.3 LOAD: AVG 0.12039 MAX 0.163919 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.164 MB LDB: TIME 12310.3 LOAD: AVG 0.12039 MAX 0.163919 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: TIME 12310.3 LOAD: AVG 0.12039 MAX 0.163919 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12310.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12310.3 PRESSURE: 4677000 -65.835 92.6801 -124.9 92.6802 284.023 181.09 -124.899 181.091 128.813 GPRESSURE: 4677000 -37.7331 95.1707 -51.2212 93.7227 323.781 207.31 -192.637 154.707 159.737 PRESSAVG: 4677000 -22.2016 8.64901 14.2542 8.64904 60.7696 5.08147 14.2542 5.08147 -25.7041 GPRESSAVG: 4677000 -22.005 9.17431 14.2198 8.61038 60.7618 5.01823 14.3901 4.77729 -26.1307 TIMING: 4677000 CPU: 12308.5, 0.00259192/step Wall: 12308.5, 0.00259192/step, 3.83244 hours remaining, 211.328125 MB of memory in use. ENERGY: 4677000 652.0585 1889.6128 1857.5028 122.8302 -213552.2386 18480.5521 0.0000 0.0000 34638.3313 -155911.3508 299.8667 -190549.6821 -155815.2519 299.2328 115.6671 148.5949 560502.0289 4.2880 4.2087 PRESSURE: 4678000 -47.6851 60.6818 57.0933 60.682 67.2638 93.3985 57.0935 93.3983 399.013 GPRESSURE: 4678000 -65.9827 95.5279 71.9759 26.8273 105.67 116.707 167.45 124.448 484.138 PRESSAVG: 4678000 -29.8624 10.7068 20.8584 10.7067 25.0997 4.34536 20.8584 4.34538 16.189 GPRESSAVG: 4678000 -29.7833 10.1843 20.5927 10.8026 25.0627 4.36593 21.0296 4.48221 16.3297 TIMING: 4678000 CPU: 12311.1, 0.00258463/step Wall: 12311.1, 0.00258463/step, 3.82094 hours remaining, 211.531250 MB of memory in use. ENERGY: 4678000 631.9830 1893.1563 1835.5795 102.6475 -213061.1979 18473.4912 0.0000 0.0000 34530.0568 -155594.2837 298.9294 -190124.3405 -155505.5138 299.4162 139.5306 174.6084 562703.2553 3.8087 3.8697 PRESSURE: 4679000 -45.812 -130.619 51.7131 -130.618 118.745 -118.208 51.7143 -118.21 97.4863 GPRESSURE: 4679000 -11.4978 -153.422 70.5238 -31.7467 157.813 -111.219 16.0638 -50.9158 120.275 PRESSAVG: 4679000 -14.4276 11.8334 9.92378 11.8334 22.8684 2.97971 9.92381 2.97963 -12.803 GPRESSAVG: 4679000 -14.524 11.8906 9.94218 11.951 22.8838 3.1498 9.80367 2.60642 -12.7604 TIMING: 4679000 CPU: 12313.7, 0.00258689/step Wall: 12313.7, 0.00258689/step, 3.82357 hours remaining, 211.531250 MB of memory in use. ENERGY: 4679000 640.0427 1911.4172 1855.7904 111.5227 -213269.5397 18467.0931 0.0000 0.0000 34423.3038 -155860.3698 298.0052 -190283.6736 -155771.4241 299.1325 56.8063 88.8633 561421.5043 -1.4541 -1.4669 PRESSURE: 4680000 80.3652 144.529 -25.2224 144.53 -42.5179 7.8816 -25.2217 7.88153 -11.5008 GPRESSURE: 4680000 88.3494 147.055 7.97128 142.328 9.9087 21.3796 -45.215 37.1996 13.0697 PRESSAVG: 4680000 4.46418 3.0935 -11.9321 3.09346 -13.4612 19.3473 -11.9321 19.3473 9.07254 GPRESSAVG: 4680000 4.28364 3.27726 -11.5926 2.83238 -13.475 18.9184 -12.0178 19.5931 9.08103 TIMING: 4680000 CPU: 12316.3, 0.00258295/step Wall: 12316.3, 0.00258295/step, 3.81703 hours remaining, 211.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4680000 645.4350 1881.1322 1858.0647 115.4317 -212233.3170 17977.9033 0.0000 0.0000 34405.3203 -155350.0297 297.8495 -189755.3500 -155255.5642 299.6679 8.7822 37.1093 563107.6343 0.0252 -0.0368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4680000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4680000 WRITING COORDINATES TO RESTART FILE AT STEP 4680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12320.6 LDB: ============== END OF LOAD BALANCING =============== 12320.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12320.6 LDB: ============= START OF LOAD BALANCING ============== 12320.9 LDB: Largest compute 5797 load 0.025248 is 21.0% of average load 0.120338 LDB: Average compute 0.001363 is 1.1% of average load 0.120338 LDB: TIME 12320.9 LOAD: AVG 0.120338 MAX 0.163689 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 12320.9 LOAD: AVG 0.120338 MAX 0.163689 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 12320.9 LOAD: AVG 0.120338 MAX 0.163689 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12320.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12320.9 PRESSURE: 4681000 -151.849 -14.1441 -11.1971 -14.1444 -21.2748 -23.9395 -11.1965 -23.939 4.62956 GPRESSURE: 4681000 -140.091 37.2573 -107.293 -90.251 -25.3006 -3.96101 38.9978 -131.181 95.8844 PRESSAVG: 4681000 20.4727 -6.08663 27.9863 -6.08665 -19.7593 -2.68351 27.9863 -2.68352 3.45354 GPRESSAVG: 4681000 20.2349 -6.2912 27.7589 -6.05701 -19.7968 -2.0679 27.7812 -2.71592 3.43968 TIMING: 4681000 CPU: 12319.1, 0.00283433/step Wall: 12319.1, 0.00283433/step, 4.18772 hours remaining, 211.894531 MB of memory in use. ENERGY: 4681000 649.6105 1885.6580 1851.9769 102.1582 -212795.9794 18028.5525 0.0000 0.0000 35042.2653 -155235.7579 303.3636 -190278.0232 -155138.0109 300.4500 -56.1647 -23.1691 561746.7992 1.3890 1.2926 PRESSURE: 4682000 152.802 28.1803 6.03229 28.181 56.7428 -49.1358 6.03125 -49.135 72.011 GPRESSURE: 4682000 220.774 36.7838 29.2742 41.8769 91.0411 -18.2996 32.0398 -108.11 67.8222 PRESSAVG: 4682000 5.87263 1.56503 -15.0957 1.56501 -22.8619 -12.0757 -15.0958 -12.0757 37.3456 GPRESSAVG: 4682000 5.91878 1.26025 -15.4229 1.84135 -22.914 -12.1633 -14.7133 -11.9425 37.2602 TIMING: 4682000 CPU: 12321.7, 0.00258171/step Wall: 12321.7, 0.00258171/step, 3.81376 hours remaining, 212.093750 MB of memory in use. ENERGY: 4682000 636.9533 1899.9606 1883.3883 102.3873 -213449.8772 18456.3776 0.0000 0.0000 34569.7108 -155901.0993 299.2726 -190470.8102 -155807.3816 299.6665 93.8518 126.5458 561546.3870 6.7854 6.7550 PRESSURE: 4683000 316.722 2.0168 -98.1073 2.01743 -54.532 67.0978 -98.1062 67.097 -129.472 GPRESSURE: 4683000 302.428 26.0479 -114.08 -16.8618 0.802042 0.590773 -141.958 121.475 -83.5091 PRESSAVG: 4683000 13.7526 -13.478 7.14364 -13.478 -23.9355 -12.226 7.14367 -12.2259 2.3461 GPRESSAVG: 4683000 13.7104 -13.1836 7.78467 -13.9297 -23.983 -12.6144 6.65659 -12.8726 2.28893 TIMING: 4683000 CPU: 12324.2, 0.00257587/step Wall: 12324.2, 0.00257587/step, 3.80442 hours remaining, 212.093750 MB of memory in use. ENERGY: 4683000 656.2971 1848.6676 1881.9025 105.7127 -213445.8859 18413.6094 0.0000 0.0000 34391.9370 -156147.7597 297.7336 -190539.6967 -156050.0266 298.3328 44.2394 73.2404 561756.0730 -2.6123 -2.6612 PRESSURE: 4684000 122.142 -54.7744 109.342 -54.7737 -21.6296 101.47 109.341 101.471 -19.5699 GPRESSURE: 4684000 158.187 -137.845 96.262 -31.3136 -76.5755 109.099 -6.73736 49.4288 77.9915 PRESSAVG: 4684000 -51.5762 -14.2742 -12.8418 -14.2742 13.2492 6.60218 -12.8418 6.60215 26.3876 GPRESSAVG: 4684000 -51.6818 -14.4388 -12.3438 -13.876 13.3592 7.27224 -12.6001 6.95561 26.2322 TIMING: 4684000 CPU: 12326.8, 0.00257587/step Wall: 12326.8, 0.00257587/step, 3.8037 hours remaining, 212.093750 MB of memory in use. ENERGY: 4684000 642.2703 1902.0552 1863.5921 109.6818 -212759.5282 18162.1768 0.0000 0.0000 34504.6302 -155575.1218 298.7092 -190079.7521 -155481.1279 298.8291 26.9810 53.2009 563549.5473 -3.9798 -4.0301 LDB: ============= START OF LOAD BALANCING ============== 12331 LDB: ============== END OF LOAD BALANCING =============== 12331 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12331 LDB: ============= START OF LOAD BALANCING ============== 12331.2 LDB: Largest compute 5797 load 0.026368 is 21.9% of average load 0.120355 LDB: Average compute 0.001366 is 1.1% of average load 0.120355 LDB: TIME 12331.2 LOAD: AVG 0.120355 MAX 0.163406 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 12331.2 LOAD: AVG 0.120355 MAX 0.163406 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: TIME 12331.2 LOAD: AVG 0.120355 MAX 0.163406 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: ============== END OF LOAD BALANCING =============== 12331.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12331.2 PRESSURE: 4685000 -323.965 183.33 93.058 183.33 -265.87 52.7285 93.0592 52.7283 -314.429 GPRESSURE: 4685000 -296.369 148.701 51.8517 195.527 -278.17 58.5256 -28.7762 -43.1718 -245.347 PRESSAVG: 4685000 -20.2411 46.9728 2.21658 46.9729 21.8771 -24.9499 2.21655 -24.9499 -4.42495 GPRESSAVG: 4685000 -20.2543 47.0615 1.98629 46.6866 21.8684 -25.1173 2.03737 -24.9512 -4.18686 TIMING: 4685000 CPU: 12329.4, 0.00259122/step Wall: 12329.4, 0.00259122/step, 3.82564 hours remaining, 211.003906 MB of memory in use. ENERGY: 4685000 670.2693 1909.0298 1862.8308 94.2509 -212258.7289 17721.0420 0.0000 0.0000 34350.6262 -155650.6798 297.3760 -190001.3060 -155558.9533 299.2701 -301.4215 -273.2954 563378.7490 -0.9296 -0.8576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4685000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4685000 WRITING COORDINATES TO RESTART FILE AT STEP 4685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4686000 -169.461 60.5211 -99.5907 60.5214 -119.762 62.3918 -99.5921 62.3908 -111.422 GPRESSURE: 4686000 -171.372 41.1894 -63.7671 20.6003 -58.6953 93.2294 -109.629 -70.4282 -76.4737 PRESSAVG: 4686000 0.084989 10.7407 13.6273 10.7406 11.4453 -12.7588 13.6273 -12.7587 -20.9398 GPRESSAVG: 4686000 0.147575 10.5232 13.7004 10.8636 11.3822 -12.8089 13.7291 -12.7853 -20.9656 TIMING: 4686000 CPU: 12332, 0.00259591/step Wall: 12332, 0.00259591/step, 3.83186 hours remaining, 211.003906 MB of memory in use. ENERGY: 4686000 666.6430 1852.6522 1851.1380 101.4499 -212598.6671 17996.4106 0.0000 0.0000 34720.3027 -155410.0706 300.5763 -190130.3733 -155312.9769 300.3657 -133.5485 -102.1803 562987.7168 -3.1365 -3.1453 PRESSURE: 4687000 -268.409 -131.594 52.2563 -131.593 -158.304 -67.7191 52.2556 -67.7186 -43.9885 GPRESSURE: 4687000 -229.982 -164.947 -21.2119 -123.792 -129.09 -56.791 149.516 -28.408 -7.31611 PRESSAVG: 4687000 21.4452 6.74562 18.2722 6.74559 -18.3893 -8.24582 18.2722 -8.24578 8.85636 GPRESSAVG: 4687000 21.7169 7.07708 18.0409 7.04211 -18.5025 -8.12664 18.5206 -8.2542 8.85433 TIMING: 4687000 CPU: 12334.6, 0.00257362/step Wall: 12334.6, 0.00257362/step, 3.79823 hours remaining, 211.003906 MB of memory in use. ENERGY: 4687000 616.4529 1856.5570 1852.0893 114.9949 -212325.0215 17830.1768 0.0000 0.0000 34807.2266 -155247.5240 301.3288 -190054.7505 -155153.6709 300.8311 -156.9005 -122.1292 562364.7049 3.9707 4.0229 PRESSURE: 4688000 126.494 121.47 -104.95 121.47 49.7735 8.35856 -104.949 8.3595 12.9277 GPRESSURE: 4688000 177.695 127.127 -141.811 98.4537 35.9836 50.9285 -53.8397 32.9348 71.1636 PRESSAVG: 4688000 2.5578 6.33819 11.6173 6.33823 26.592 -30.0988 11.6173 -30.0987 -31.0237 GPRESSAVG: 4688000 2.67612 6.34373 11.7147 6.26666 26.7103 -30.385 11.4932 -30.1275 -31.0558 TIMING: 4688000 CPU: 12337.2, 0.0025796/step Wall: 12337.2, 0.0025796/step, 3.80634 hours remaining, 211.003906 MB of memory in use. ENERGY: 4688000 615.1724 1886.3080 1864.3749 108.4826 -212791.2031 18207.8300 0.0000 0.0000 34680.0552 -155428.9801 300.2279 -190109.0353 -155331.9632 300.2227 63.0649 94.9473 562132.2138 -0.6246 -0.5565 LDB: ============= START OF LOAD BALANCING ============== 12341.3 LDB: ============== END OF LOAD BALANCING =============== 12341.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12341.3 LDB: ============= START OF LOAD BALANCING ============== 12341.6 LDB: Largest compute 5797 load 0.024694 is 20.5% of average load 0.120354 LDB: Average compute 0.001364 is 1.1% of average load 0.120354 LDB: TIME 12341.6 LOAD: AVG 0.120354 MAX 0.168917 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 12341.6 LOAD: AVG 0.120354 MAX 0.168917 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 12341.6 LOAD: AVG 0.120354 MAX 0.168917 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 12341.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12341.6 PRESSURE: 4689000 150.595 227.971 -37.9629 227.97 -12.0076 -165.522 -37.9623 -165.522 92.831 GPRESSURE: 4689000 159.295 73.355 -35.9527 227.05 41.3119 -139.003 34.1073 -161.393 122.107 PRESSAVG: 4689000 12.6694 36.0305 12.2143 36.0305 -4.21736 -2.31603 12.2143 -2.31601 2.15931 GPRESSAVG: 4689000 12.5588 35.3904 11.9961 36.3963 -3.92882 -1.97837 12.1046 -2.17032 2.04292 TIMING: 4689000 CPU: 12339.8, 0.00259559/step Wall: 12339.8, 0.00259559/step, 3.82921 hours remaining, 211.066406 MB of memory in use. ENERGY: 4689000 636.1551 1897.7951 1858.1833 97.6573 -212771.7659 18172.2686 0.0000 0.0000 34685.0098 -155424.6966 300.2708 -190109.7064 -155329.3909 300.6983 77.1395 107.5712 561998.5448 3.5371 3.5576 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4690000 WRITING COORDINATES TO RESTART FILE AT STEP 4690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4690000 -600.999 -8.06602 117.078 -8.06505 -508.342 -123.13 117.078 -123.129 -20.9589 GPRESSURE: 4690000 -560.678 37.1748 157.026 -73.5763 -503.8 -68.3304 33.1355 -108.966 35.0702 PRESSAVG: 4690000 -13.5535 -21.7733 -22.7169 -21.7733 -24.4828 -56.6669 -22.7169 -56.667 23.0289 GPRESSAVG: 4690000 -13.7559 -21.5637 -22.3464 -21.6017 -24.6589 -56.0026 -22.8802 -56.7379 23.2749 TIMING: 4690000 CPU: 12342.4, 0.00262636/step Wall: 12342.4, 0.00262636/step, 3.87388 hours remaining, 211.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4690000 673.7973 1898.9443 1851.7348 123.6759 -212849.3987 17819.7829 0.0000 0.0000 34936.4296 -155545.0340 302.4474 -190481.4636 -155444.0445 300.3030 -376.7664 -343.1359 564945.7228 -5.0025 -5.0466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4690000 PRESSURE: 4691000 -346.423 47.1746 -120.931 47.1742 57.6234 -89.5269 -120.93 -89.5272 103.58 GPRESSURE: 4691000 -264.974 74.9615 -42.0439 -23.8567 12.3987 -61.873 -160.421 -31.3507 173.337 PRESSAVG: 4691000 -49.9891 22.0999 26.9264 22.1 27.1471 -25.5729 26.9264 -25.5729 19.5991 GPRESSAVG: 4691000 -49.7755 22.2494 26.4986 21.3973 27.1332 -26.0379 27.0795 -25.8452 19.5405 TIMING: 4691000 CPU: 12345, 0.00258731/step Wall: 12345, 0.00258731/step, 3.81556 hours remaining, 211.121094 MB of memory in use. ENERGY: 4691000 619.0736 1886.5024 1865.0724 116.6627 -212606.1228 18050.9101 0.0000 0.0000 34636.5575 -155431.3442 299.8513 -190067.9017 -155338.8453 299.9301 -61.7397 -26.4129 562679.6146 -1.0810 -1.0339 PRESSURE: 4692000 138.189 62.6578 -15.7499 62.6591 -75.3114 2.69426 -15.7499 2.69394 -266.229 GPRESSURE: 4692000 152.992 96.8734 -39.5593 53.5736 -33.1513 68.2696 14.9599 -108.764 -225.072 PRESSAVG: 4692000 -20.5655 29.761 -1.50276 29.761 18.5866 -1.03927 -1.50277 -1.03926 -2.36766 GPRESSAVG: 4692000 -20.7992 29.8362 -1.55923 30.2216 18.8935 -1.53212 -1.84527 -0.507687 -2.31992 TIMING: 4692000 CPU: 12347.6, 0.00259133/step Wall: 12347.6, 0.00259133/step, 3.82077 hours remaining, 211.121094 MB of memory in use. ENERGY: 4692000 642.4489 1864.5108 1858.8129 111.6250 -212931.7078 18020.3906 0.0000 0.0000 34731.4115 -155702.5081 300.6725 -190433.9197 -155601.5325 299.9995 -67.7841 -35.0770 562389.9193 -1.4488 -1.4086 LDB: ============= START OF LOAD BALANCING ============== 12351.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12351.7 LDB: =============== DONE WITH MIGRATION ================ 12351.7 LDB: ============= START OF LOAD BALANCING ============== 12352 LDB: Largest compute 5797 load 0.024252 is 20.2% of average load 0.120316 LDB: Average compute 0.001359 is 1.1% of average load 0.120316 LDB: TIME 12352 LOAD: AVG 0.120316 MAX 0.165169 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211 MB LDB: TIME 12352 LOAD: AVG 0.120316 MAX 0.165169 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 12352 LOAD: AVG 0.120316 MAX 0.165169 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12352 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12352 PRESSURE: 4693000 -22.1913 -34.5 33.0634 -34.4996 109.81 36.9053 33.064 36.9043 87.4397 GPRESSURE: 4693000 1.64569 -81.1216 60.6391 -6.35585 151.924 -7.53302 36.5103 56.1582 114.817 PRESSAVG: 4693000 -38.4355 -15.4086 -2.3253 -15.4086 28.245 0.195155 -2.32529 0.195134 26.503 GPRESSAVG: 4693000 -38.3336 -15.6308 -1.98866 -15.7266 28.3698 0.481008 -2.3126 -0.482949 26.4777 TIMING: 4693000 CPU: 12350.2, 0.00259482/step Wall: 12350.2, 0.00259482/step, 3.8252 hours remaining, 211.574219 MB of memory in use. ENERGY: 4693000 633.9868 1892.6892 1866.3470 117.9641 -213179.5358 18290.1624 0.0000 0.0000 34514.7711 -155863.6151 298.7970 -190378.3863 -155768.8261 299.3336 58.3528 89.4623 562225.6002 5.4375 5.5046 PRESSURE: 4694000 -4.91406 -64.9726 -52.3155 -64.9741 -57.5691 80.7518 -52.3158 80.752 154.701 GPRESSURE: 4694000 31.0582 -111.55 -148.061 -46.3288 8.70086 55.9456 7.66536 156.105 131.634 PRESSAVG: 4694000 -8.40836 -12.4863 -18.5671 -12.4863 10.4551 22.576 -18.567 22.576 7.08795 GPRESSAVG: 4694000 -8.22927 -12.4117 -18.446 -12.0464 10.0871 22.1862 -18.8004 23.3752 7.23454 TIMING: 4694000 CPU: 12352.7, 0.0025792/step Wall: 12352.7, 0.0025792/step, 3.80146 hours remaining, 211.574219 MB of memory in use. ENERGY: 4694000 625.0809 1888.7143 1855.9386 104.5780 -213097.1067 18256.1896 0.0000 0.0000 34377.8678 -155988.7375 297.6118 -190366.6053 -155882.8507 298.9029 30.7395 57.1310 561381.0388 3.0449 3.0308 PRESSURE: 4695000 14.9954 -139.406 -19.989 -139.405 102.656 78.8094 -19.989 78.8084 -28.3069 GPRESSURE: 4695000 58.0498 -111.42 -72.8686 -70.2191 106.21 56.2402 82.2446 60.8506 31.5312 PRESSAVG: 4695000 -20.3703 9.39955 8.00079 9.39958 24.7536 0.501369 8.00079 0.501344 -14.5093 GPRESSAVG: 4695000 -20.5748 9.70851 7.46683 8.93746 24.849 0.455233 8.22765 -0.267502 -14.5516 TIMING: 4695000 CPU: 12355.3, 0.00258164/step Wall: 12355.3, 0.00258164/step, 3.80433 hours remaining, 211.574219 MB of memory in use. ENERGY: 4695000 635.2162 1909.9644 1856.3947 113.4358 -212961.6887 18277.0601 0.0000 0.0000 34293.0822 -155876.5352 296.8778 -190169.6175 -155783.8367 298.7988 29.7815 65.2638 563801.5361 -3.3753 -3.4258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4695000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4695000 WRITING COORDINATES TO RESTART FILE AT STEP 4695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4696000 25.689 206.019 -66.4105 206.019 -66.0432 -41.409 -66.4103 -41.41 -21.895 GPRESSURE: 4696000 46.2502 198.036 22.9522 188.374 -13.2178 -151.901 -113.86 -59.1916 1.16728 PRESSAVG: 4696000 42.5923 21.4464 -21.6519 21.4464 -3.13213 -29.7506 -21.6519 -29.7507 -30.1079 GPRESSAVG: 4696000 42.6092 21.4163 -21.1424 21.6277 -3.02779 -29.481 -21.8337 -29.5211 -30.2063 TIMING: 4696000 CPU: 12357.9, 0.00262075/step Wall: 12357.9, 0.00262075/step, 3.86123 hours remaining, 211.574219 MB of memory in use. ENERGY: 4696000 637.0821 1918.3553 1853.3345 105.2033 -213205.4199 18134.3917 0.0000 0.0000 34800.2192 -155756.8338 301.2682 -190557.0530 -155663.2064 299.3887 -20.7497 11.3999 561915.7194 3.1174 3.1251 LDB: ============= START OF LOAD BALANCING ============== 12362.1 LDB: ============== END OF LOAD BALANCING =============== 12362.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12362.1 LDB: ============= START OF LOAD BALANCING ============== 12362.3 LDB: Largest compute 5797 load 0.025173 is 20.9% of average load 0.120248 LDB: Average compute 0.001361 is 1.1% of average load 0.120248 LDB: TIME 12362.3 LOAD: AVG 0.120248 MAX 0.165505 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.117 MB LDB: TIME 12362.3 LOAD: AVG 0.120248 MAX 0.165505 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 12362.3 LOAD: AVG 0.120248 MAX 0.165505 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: ============== END OF LOAD BALANCING =============== 12362.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12362.3 PRESSURE: 4697000 123.953 -90.8239 94.2597 -90.8233 24.8715 80.2797 94.26 80.2806 55.3965 GPRESSURE: 4697000 196.127 -111.158 17.2044 -110.525 -2.99693 68.626 69.2994 88.4424 106.166 PRESSAVG: 4697000 15.2682 14.6629 9.62393 14.6629 27.6364 -8.32998 9.62394 -8.32995 -14.9148 GPRESSAVG: 4697000 15.25 14.356 9.30263 14.7502 27.347 -8.479 9.20538 -8.2633 -14.6764 TIMING: 4697000 CPU: 12360.5, 0.00260237/step Wall: 12360.5, 0.00260237/step, 3.83343 hours remaining, 210.617188 MB of memory in use. ENERGY: 4697000 633.5274 1850.8100 1847.5648 105.5243 -213498.8656 18361.6808 0.0000 0.0000 34589.0310 -156110.7274 299.4399 -190699.7584 -156012.3721 298.9970 68.0735 99.7653 561538.3001 9.3300 9.3069 PRESSURE: 4698000 48.5861 16.9103 -40.3957 16.91 -93.0259 -35.7666 -40.395 -35.7678 -270.759 GPRESSURE: 4698000 58.861 -39.2908 -1.17612 -18.6302 -38.2599 3.16818 -17.7728 -94.1124 -231.687 PRESSAVG: 4698000 32.3402 -17.3675 12.002 -17.3675 25.6146 8.52459 12.002 8.52462 -17.2342 GPRESSAVG: 4698000 32.2789 -17.2813 12.5499 -16.9915 25.8661 8.81603 12.233 8.56796 -17.5146 TIMING: 4698000 CPU: 12363.1, 0.00259474/step Wall: 12363.1, 0.00259474/step, 3.82148 hours remaining, 210.617188 MB of memory in use. ENERGY: 4698000 618.1664 1839.3260 1848.3031 108.4867 -212977.4556 17998.8145 0.0000 0.0000 34521.1121 -156043.2468 298.8519 -190564.3589 -155949.2325 298.6620 -105.0664 -70.3620 561729.4503 13.5735 13.5434 PRESSURE: 4699000 -142.464 156.15 -32.4093 156.149 -105.173 46.4872 -32.4086 46.487 -157.225 GPRESSURE: 4699000 -73.5429 168.323 47.3496 183.634 -97.7103 26.4453 -103.362 56.0219 -126.971 PRESSAVG: 4699000 16.6782 12.3015 16.1785 12.3014 -31.8996 -1.85778 16.1785 -1.85779 22.3854 GPRESSAVG: 4699000 16.8001 12.2463 16.1143 12.0104 -32.0045 -2.18709 16.2373 -1.71434 22.6674 TIMING: 4699000 CPU: 12365.7, 0.00258838/step Wall: 12365.7, 0.00258838/step, 3.81139 hours remaining, 210.617188 MB of memory in use. ENERGY: 4699000 639.4387 1901.5836 1858.0365 97.0755 -212971.3974 18086.5300 0.0000 0.0000 34611.7763 -155776.9568 299.6368 -190388.7331 -155681.4949 299.2430 -134.9536 -99.4081 562673.6010 2.3880 2.4877 PRESSURE: 4700000 -33.2698 -14.2491 24.4345 -14.2483 199.767 -12.7762 24.4347 -12.7765 -98.8584 GPRESSURE: 4700000 36.3517 51.4804 -20.4482 -8.63238 199.355 -51.7075 40.8826 60.5175 -57.353 PRESSAVG: 4700000 -30.528 -7.1203 10.2988 -7.12032 -14.9722 -1.0002 10.2988 -1.00018 55.5797 GPRESSAVG: 4700000 -30.4198 -6.68998 9.73984 -7.16938 -15.0467 -1.21905 10.4089 -0.551888 55.5382 TIMING: 4700000 CPU: 12368.3, 0.00259326/step Wall: 12368.3, 0.00259326/step, 3.81786 hours remaining, 210.617188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4700000 688.2861 1821.6035 1854.9258 111.5447 -212957.7545 18332.3421 0.0000 0.0000 34617.9407 -155531.1117 299.6902 -190149.0524 -155435.0222 299.1003 22.5464 59.4513 560525.9857 3.3598 3.3573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700000 WRITING VELOCITIES TO RESTART FILE AT STEP 4700000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4700000 WRITING COORDINATES TO RESTART FILE AT STEP 4700000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 12372.5 LDB: ============== END OF LOAD BALANCING =============== 12372.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12372.5 LDB: ============= START OF LOAD BALANCING ============== 12372.7 LDB: Largest compute 5797 load 0.026292 is 21.9% of average load 0.120284 LDB: Average compute 0.001362 is 1.1% of average load 0.120284 LDB: TIME 12372.7 LOAD: AVG 0.120284 MAX 0.164409 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.672 MB LDB: TIME 12372.7 LOAD: AVG 0.120284 MAX 0.164409 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: TIME 12372.7 LOAD: AVG 0.120284 MAX 0.164409 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12372.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12372.7 PRESSURE: 4701000 -81.0355 -119.21 121.035 -119.21 -136.265 129.324 121.036 129.325 -195.32 GPRESSURE: 4701000 -94.4645 -53.1498 131.886 -120.598 -58.2752 178.112 175.542 214.329 -161.292 PRESSAVG: 4701000 -24.8141 -23.452 19.9157 -23.452 12.9672 11.8554 19.9157 11.8554 14.8193 GPRESSAVG: 4701000 -24.8814 -23.907 20.2532 -23.3454 13.0042 12.1165 19.7555 11.2092 14.9612 TIMING: 4701000 CPU: 12370.9, 0.00261882/step Wall: 12370.9, 0.00261882/step, 3.85476 hours remaining, 210.683594 MB of memory in use. ENERGY: 4701000 684.1375 1893.8254 1865.5179 97.1217 -212385.1329 17999.2292 0.0000 0.0000 34542.8002 -155302.5009 299.0397 -189845.3011 -155209.4138 300.1744 -137.5403 -104.6772 563207.9705 0.9908 1.0280 PRESSURE: 4702000 -21.1647 141.294 60.3595 141.295 117.88 -132.631 60.3597 -132.632 82.7827 GPRESSURE: 4702000 -20.6716 135.535 76.0295 171.133 150.258 -118.212 26.6763 -126.072 148.327 PRESSAVG: 4702000 -61.4488 -8.58012 1.43509 -8.58013 4.33176 -7.72585 1.4351 -7.72587 61.7431 GPRESSAVG: 4702000 -61.6577 -8.55657 1.29064 -7.98523 4.38024 -7.75154 0.928474 -7.48074 62.0746 TIMING: 4702000 CPU: 12373.5, 0.00258015/step Wall: 12373.5, 0.00258015/step, 3.79713 hours remaining, 210.882812 MB of memory in use. ENERGY: 4702000 653.0494 1887.1268 1831.7250 114.4751 -213044.3923 18301.7237 0.0000 0.0000 34644.2345 -155612.0579 299.9178 -190256.2923 -155508.1406 300.1901 59.8327 92.6377 561771.9701 1.5420 1.5991 PRESSURE: 4703000 -124.188 81.4706 29.7714 81.4709 -61.9115 -42.8221 29.7713 -42.8222 99.6615 GPRESSURE: 4703000 -140.532 13.0519 78.2842 114.148 22.5258 -42.4431 9.90718 -41.0911 119.778 PRESSAVG: 4703000 -24.4988 25.8586 12.2653 25.8586 1.1137 -35.3486 12.2653 -35.3486 9.63264 GPRESSAVG: 4703000 -24.3967 26.0537 12.8184 25.2483 1.24478 -35.1711 11.9615 -35.236 9.465 TIMING: 4703000 CPU: 12376.1, 0.00257289/step Wall: 12376.1, 0.00257289/step, 3.78572 hours remaining, 210.882812 MB of memory in use. ENERGY: 4703000 640.4045 1874.9398 1851.4873 117.3995 -212801.7274 18211.5595 0.0000 0.0000 34415.8342 -155690.1026 297.9405 -190105.9368 -155601.6163 299.6580 -28.8128 0.5906 562209.0954 -4.5842 -4.5623 PRESSURE: 4704000 -372.066 -67.1785 -126.578 -67.1787 11.4966 160.717 -126.577 160.717 -174.121 GPRESSURE: 4704000 -299.655 -131.576 -120.733 -96.4613 1.40023 61.5456 -163.06 202.634 -150.453 PRESSAVG: 4704000 19.0169 19.9882 -14.1837 19.9882 -37.2408 1.95717 -14.1837 1.95718 6.83286 GPRESSAVG: 4704000 19.1382 19.8265 -14.6992 20.5468 -36.9924 1.68868 -13.9297 1.71535 6.63913 TIMING: 4704000 CPU: 12378.7, 0.00258316/step Wall: 12378.7, 0.00258316/step, 3.80011 hours remaining, 210.882812 MB of memory in use. ENERGY: 4704000 662.1858 1887.8901 1820.3819 109.4731 -213075.5759 18030.7460 0.0000 0.0000 34482.6235 -156082.2755 298.5187 -190564.8990 -155991.7628 298.8853 -178.2302 -149.5693 562177.8133 -3.7970 -3.7384 LDB: ============= START OF LOAD BALANCING ============== 12382.8 LDB: ============== END OF LOAD BALANCING =============== 12382.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12382.8 LDB: ============= START OF LOAD BALANCING ============== 12383.1 LDB: Largest compute 5797 load 0.026731 is 22.2% of average load 0.120391 LDB: Average compute 0.001366 is 1.1% of average load 0.120391 LDB: TIME 12383.1 LOAD: AVG 0.120391 MAX 0.164413 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 12383.1 LOAD: AVG 0.120391 MAX 0.164413 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 12383.1 LOAD: AVG 0.120391 MAX 0.164413 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: ============== END OF LOAD BALANCING =============== 12383.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12383.1 PRESSURE: 4705000 1.80544 198.699 -71.0856 198.699 115.502 -143.007 -71.0861 -143.007 165.107 GPRESSURE: 4705000 42.253 183.472 -177.121 106.544 111.364 -204.127 70.9074 -155.163 229.655 PRESSAVG: 4705000 -24.8917 -9.09045 -44.0296 -9.09045 18.9649 -17.9232 -44.0296 -17.9232 12.4767 GPRESSAVG: 4705000 -25.3394 -8.70962 -43.6223 -9.60442 18.7781 -17.4956 -43.902 -18.0359 13.0137 TIMING: 4705000 CPU: 12381.3, 0.00259875/step Wall: 12381.3, 0.00259875/step, 3.82233 hours remaining, 211.324219 MB of memory in use. ENERGY: 4705000 628.0378 1880.9634 1870.0401 100.4435 -212935.8910 18178.3205 0.0000 0.0000 34289.3450 -155988.7406 296.8455 -190278.0856 -155894.6450 298.2929 94.1382 127.7576 560676.1579 2.1833 2.1508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4705000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4705000 WRITING COORDINATES TO RESTART FILE AT STEP 4705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4706000 -65.4169 10.5677 -66.91 10.5681 86.1244 66.0207 -66.9086 66.0215 164.648 GPRESSURE: 4706000 4.31406 17.594 -5.73354 -84.109 61.5193 25.2255 -48.4279 52.1148 218.981 PRESSAVG: 4706000 -8.52523 -23.0111 -14.5203 -23.0112 23.7411 -10.6413 -14.5203 -10.6412 8.13244 GPRESSAVG: 4706000 -8.1062 -23.4173 -14.8119 -22.9813 23.899 -10.4049 -14.6333 -10.3933 7.74935 TIMING: 4706000 CPU: 12383.9, 0.00264393/step Wall: 12383.9, 0.00264393/step, 3.88805 hours remaining, 211.523438 MB of memory in use. ENERGY: 4706000 623.2599 1886.8855 1862.5080 107.2935 -213520.1148 18449.2988 0.0000 0.0000 34487.2471 -156103.6220 298.5587 -190590.8691 -156014.1173 298.9392 61.7851 94.9383 563312.1121 7.7828 7.8474 PRESSURE: 4707000 -38.8766 -22.2617 37.1276 -22.2624 18.8005 235.142 37.128 235.143 -64.8229 GPRESSURE: 4707000 -12.2602 -54.8443 36.7063 -43.638 46.7822 282.439 74.7098 205.999 -20.5571 PRESSAVG: 4707000 -5.67895 21.5088 -4.32889 21.5088 -16.455 -1.34221 -4.3289 -1.34226 4.79054 GPRESSAVG: 4707000 -5.83342 21.3183 -4.24479 21.6799 -16.4833 -1.92457 -4.09699 -0.925315 5.14747 TIMING: 4707000 CPU: 12386.5, 0.00257574/step Wall: 12386.5, 0.00257574/step, 3.78706 hours remaining, 211.523438 MB of memory in use. ENERGY: 4707000 640.5122 1859.9094 1846.7487 105.4287 -213464.2479 18391.8350 0.0000 0.0000 34511.5948 -156108.2192 298.7695 -190619.8140 -156023.0528 298.5946 -28.2997 4.6550 561643.7688 -5.7811 -5.7231 PRESSURE: 4708000 -128.355 118.519 76.826 118.52 -61.359 97.2918 76.8267 97.2912 -288.091 GPRESSURE: 4708000 -124.024 137.113 85.4761 168.367 2.06871 48.0534 50.4389 163.323 -254.476 PRESSAVG: 4708000 29.2833 -8.95427 10.51 -8.95423 9.59 16.1958 10.51 16.1958 -41.5548 GPRESSAVG: 4708000 29.43 -8.67094 10.193 -8.94086 9.72892 16.1871 9.98991 16.2677 -41.7966 TIMING: 4708000 CPU: 12389.1, 0.00257867/step Wall: 12389.1, 0.00257867/step, 3.79065 hours remaining, 211.523438 MB of memory in use. ENERGY: 4708000 659.1906 1871.0345 1840.3702 102.5817 -212996.3452 18004.6796 0.0000 0.0000 34408.0346 -156110.4541 297.8730 -190518.4887 -156012.4750 298.6374 -159.2683 -125.4773 562817.5156 -0.8939 -0.8792 LDB: ============= START OF LOAD BALANCING ============== 12393.2 LDB: ============== END OF LOAD BALANCING =============== 12393.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12393.2 LDB: ============= START OF LOAD BALANCING ============== 12393.5 LDB: Largest compute 5797 load 0.025666 is 21.3% of average load 0.120275 LDB: Average compute 0.001358 is 1.1% of average load 0.120275 LDB: TIME 12393.5 LOAD: AVG 0.120275 MAX 0.163952 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.875 MB LDB: TIME 12393.5 LOAD: AVG 0.120275 MAX 0.163952 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 12393.5 LOAD: AVG 0.120275 MAX 0.163952 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12393.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12393.5 PRESSURE: 4709000 -104.5 -159.406 14.7663 -159.406 65.6697 -126.468 14.7658 -126.467 49.1204 GPRESSURE: 4709000 -87.6957 -168.097 -38.1631 -98.5324 96.2239 -73.2195 56.3315 -121.64 93.5053 PRESSAVG: 4709000 -7.19917 -5.75962 3.56315 -5.75962 28.6992 15.241 3.56313 15.241 -22.9262 GPRESSAVG: 4709000 -7.2484 -5.98174 3.56333 -5.79045 28.7842 15.4317 3.41727 15.2519 -22.997 TIMING: 4709000 CPU: 12391.7, 0.00258422/step Wall: 12391.7, 0.00258422/step, 3.79809 hours remaining, 211.269531 MB of memory in use. ENERGY: 4709000 631.0758 1845.6299 1862.1729 116.2388 -213017.5875 18128.0973 0.0000 0.0000 34478.7848 -155955.5879 298.4855 -190434.3727 -155859.9114 297.6806 3.4302 34.0112 563127.0174 -0.4754 -0.4871 PRESSURE: 4710000 -66.5172 -40.0899 52.9808 -40.09 -134.231 -15.5395 52.981 -15.5398 -55.5053 GPRESSURE: 4710000 -22.0682 -39.9076 42.6173 -43.4054 -97.5023 -36.6582 68.7537 10.8463 -31.335 PRESSAVG: 4710000 14.8045 4.70919 -7.27302 4.70916 -10.6695 -2.19308 -7.27302 -2.1931 8.80365 GPRESSAVG: 4710000 14.7608 4.69996 -7.03821 4.54668 -10.4399 -2.33085 -7.25521 -2.42682 8.74922 TIMING: 4710000 CPU: 12394.2, 0.00257067/step Wall: 12394.2, 0.00257067/step, 3.77746 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4710000 661.9512 1885.0653 1876.2760 119.8561 -213117.5328 18265.8243 0.0000 0.0000 34553.7234 -155754.8366 299.1342 -190308.5600 -155663.0448 299.0152 -85.4178 -50.3019 562327.7920 4.3129 4.3567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4710000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4710000 WRITING COORDINATES TO RESTART FILE AT STEP 4710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4711000 375.793 -8.45384 153.643 -8.45246 259.277 -3.84043 153.643 -3.83918 174.058 GPRESSURE: 4711000 382.628 87.1217 183.466 -94.8517 340.668 39.8628 191.381 8.56732 183.245 PRESSAVG: 4711000 -9.92563 -12.4579 18.0797 -12.4579 19.6156 -20.0169 18.0797 -20.0169 -14.2373 GPRESSAVG: 4711000 -9.85738 -12.0654 18.2352 -12.37 19.1467 -19.8126 18.0888 -19.6396 -14.1686 TIMING: 4711000 CPU: 12396.9, 0.00266502/step Wall: 12396.9, 0.00266502/step, 3.91537 hours remaining, 211.269531 MB of memory in use. ENERGY: 4711000 610.2743 1883.6768 1878.2801 102.0219 -213390.5540 18672.6672 0.0000 0.0000 34602.4872 -155641.1465 299.5564 -190243.6337 -155547.3799 299.3700 269.7092 302.1805 561679.4134 -1.5158 -1.6264 PRESSURE: 4712000 -265.667 -68.3038 4.26227 -68.303 42.583 22.2263 4.26289 22.2268 -184.192 GPRESSURE: 4712000 -184.449 -117.984 -89.5025 27.1981 51.1457 27.4267 62.74 -17.3325 -176.065 PRESSAVG: 4712000 14.3415 1.61089 2.5897 1.61088 9.66043 -15.7489 2.58971 -15.7489 -12.9213 GPRESSAVG: 4712000 14.1658 1.31262 2.38729 1.80466 10.0513 -15.8368 2.82943 -15.9835 -13.173 TIMING: 4712000 CPU: 12399.5, 0.00258547/step Wall: 12399.5, 0.00258547/step, 3.79777 hours remaining, 211.269531 MB of memory in use. ENERGY: 4712000 660.1116 1902.0517 1865.4105 109.1039 -212855.3671 17984.1601 0.0000 0.0000 34578.7546 -155755.7747 299.3509 -190334.5294 -155659.9339 299.5418 -135.7584 -103.1228 561995.8035 3.6936 3.6814 LDB: ============= START OF LOAD BALANCING ============== 12403.6 LDB: ============== END OF LOAD BALANCING =============== 12403.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12403.6 LDB: ============= START OF LOAD BALANCING ============== 12403.9 LDB: Largest compute 5797 load 0.026257 is 21.8% of average load 0.120217 LDB: Average compute 0.001361 is 1.1% of average load 0.120217 LDB: TIME 12403.9 LOAD: AVG 0.120217 MAX 0.164301 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.07 MB LDB: TIME 12403.9 LOAD: AVG 0.120217 MAX 0.164301 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.07 MB LDB: TIME 12403.9 LOAD: AVG 0.120217 MAX 0.164301 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.07 MB LDB: ============== END OF LOAD BALANCING =============== 12403.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12403.9 PRESSURE: 4713000 351.54 79.7071 -137.701 79.7091 93.964 33.9887 -137.7 33.9883 24.7106 GPRESSURE: 4713000 389.137 144.904 -99.9494 9.17993 133.305 -0.853229 -79.8714 80.335 56.3069 PRESSAVG: 4713000 -32.5359 11.12 -51.7819 11.12 23.61 11.3109 -51.782 11.3109 -8.8036 GPRESSAVG: 4713000 -32.2149 11.2031 -51.2741 11.0448 23.4405 11.1518 -51.9192 11.2411 -9.0452 TIMING: 4713000 CPU: 12402.1, 0.00259111/step Wall: 12402.1, 0.00259111/step, 3.80534 hours remaining, 212.039062 MB of memory in use. ENERGY: 4713000 639.2603 1853.7140 1866.0848 102.1423 -213361.8384 18438.5597 0.0000 0.0000 34717.5422 -155744.5351 300.5524 -190462.0773 -155649.9123 299.4239 156.7381 192.9163 562931.8316 -5.9098 -5.9399 PRESSURE: 4714000 -103.637 -12.1385 -198.536 -12.138 258.464 24.3532 -198.535 24.3535 73.1662 GPRESSURE: 4714000 -48.026 21.8576 -200.703 5.99013 334.69 -29.9558 -176.683 86.022 46.6884 PRESSAVG: 4714000 -19.5831 -6.77127 -8.1244 -6.77121 -6.45896 -20.9791 -8.12444 -20.9792 31.3158 GPRESSAVG: 4714000 -19.6521 -6.52066 -8.80468 -6.65565 -6.32667 -20.5195 -8.00452 -21.0079 31.583 TIMING: 4714000 CPU: 12404.6, 0.00258171/step Wall: 12404.6, 0.00258171/step, 3.79081 hours remaining, 212.242188 MB of memory in use. ENERGY: 4714000 630.9403 1867.5692 1856.0322 97.5911 -213129.7114 18412.5753 0.0000 0.0000 34705.6164 -155559.3869 300.4492 -190265.0033 -155465.5212 298.9960 75.9979 111.1176 562275.6707 1.7579 1.8681 PRESSURE: 4715000 -137.118 -151.978 173.543 -151.977 198.182 -125.978 173.543 -125.978 -424.443 GPRESSURE: 4715000 -81.8977 -119.748 179.532 -83.5601 171.406 -113.7 215.666 -120.298 -355.459 PRESSAVG: 4715000 33.7332 30.7374 -7.37069 30.7374 14.5796 -6.73798 -7.37066 -6.73798 -38.6625 GPRESSAVG: 4715000 33.5719 30.2944 -7.16668 30.9877 14.645 -6.87167 -7.30236 -6.65453 -38.4356 TIMING: 4715000 CPU: 12407.2, 0.00257646/step Wall: 12407.2, 0.00257646/step, 3.78239 hours remaining, 212.242188 MB of memory in use. ENERGY: 4715000 636.4823 1908.7668 1844.6488 108.7113 -212648.2429 17849.9666 0.0000 0.0000 34957.4901 -155342.1770 302.6297 -190299.6671 -155242.9529 299.8267 -121.1266 -88.6504 562014.6982 3.2168 3.2604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4715000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4715000 WRITING COORDINATES TO RESTART FILE AT STEP 4715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4716000 -214.038 76.479 6.00081 76.4793 -165.199 42.7926 6.0011 42.7905 -148.43 GPRESSURE: 4716000 -160.25 129.736 -75.0682 72.8549 -161.008 28.737 -2.50465 210.514 -91.4617 PRESSAVG: 4716000 -9.87947 -7.04751 8.81756 -7.04751 8.09048 2.42446 8.81758 2.42443 -1.18795 GPRESSAVG: 4716000 -9.66133 -6.45684 9.02603 -7.41407 8.02227 2.3931 8.84975 2.39206 -1.16155 TIMING: 4716000 CPU: 12409.8, 0.00259353/step Wall: 12409.8, 0.00259353/step, 3.80672 hours remaining, 212.296875 MB of memory in use. ENERGY: 4716000 646.2919 1877.2538 1848.7048 114.1498 -212839.5000 18019.2561 0.0000 0.0000 34728.2946 -155605.5491 300.6455 -190333.8436 -155511.0146 299.9393 -175.8886 -137.5734 562448.4004 -0.9923 -0.9335 LDB: ============= START OF LOAD BALANCING ============== 12414 LDB: ============== END OF LOAD BALANCING =============== 12414 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12414 LDB: ============= START OF LOAD BALANCING ============== 12414.2 LDB: Largest compute 5797 load 0.025953 is 21.6% of average load 0.120309 LDB: Average compute 0.001365 is 1.1% of average load 0.120309 LDB: TIME 12414.2 LOAD: AVG 0.120309 MAX 0.164894 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 12414.2 LOAD: AVG 0.120309 MAX 0.164894 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: TIME 12414.2 LOAD: AVG 0.120309 MAX 0.164894 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12414.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12414.2 PRESSURE: 4717000 209.515 -80.2633 -113.874 -80.2615 151.296 -67.4596 -113.874 -67.4589 128.748 GPRESSURE: 4717000 208.594 -142.993 -37.3058 -0.856519 152.008 -163.873 -118.765 -42.6242 230.846 PRESSAVG: 4717000 4.79158 18.3964 25.0948 18.3964 -15.2382 -27.4956 25.0948 -27.4956 8.79643 GPRESSAVG: 4717000 4.71943 17.8223 24.5265 19.2285 -15.1955 -27.5907 25.1925 -27.5304 8.89495 TIMING: 4717000 CPU: 12412.4, 0.00259464/step Wall: 12412.4, 0.00259464/step, 3.80763 hours remaining, 210.046875 MB of memory in use. ENERGY: 4717000 646.1974 1861.5359 1865.9314 107.7282 -213022.5848 18347.1459 0.0000 0.0000 34778.6685 -155415.3775 301.0816 -190194.0459 -155319.5281 300.1119 163.1865 197.1496 561762.4501 -0.5501 -0.5270 PRESSURE: 4718000 154.883 78.8767 -260.904 78.8753 -71.2938 -42.4052 -260.904 -42.4038 215.428 GPRESSURE: 4718000 240.603 51.1581 -257.987 85.0122 -63.4792 -19.9983 -253.579 5.18119 225.502 PRESSAVG: 4718000 -12.784 15.7328 3.64553 15.7328 20.126 -19.5259 3.64557 -19.5258 -2.16835 GPRESSAVG: 4718000 -12.568 16.0371 3.79415 15.2242 20.4686 -19.7684 3.79733 -19.8124 -2.1916 TIMING: 4718000 CPU: 12415, 0.0025779/step Wall: 12415, 0.0025779/step, 3.78235 hours remaining, 210.046875 MB of memory in use. ENERGY: 4718000 631.3010 1833.6492 1864.3741 121.0497 -212871.3591 18281.3523 0.0000 0.0000 34720.3647 -155419.2681 300.5769 -190139.6327 -155326.8387 299.5904 99.6726 134.2085 561620.8263 1.7245 1.9030 PRESSURE: 4719000 -5.34289 14.8444 94.4624 14.8458 -49.4899 107.588 94.4629 107.587 216.56 GPRESSURE: 4719000 44.7732 37.1842 99.4605 -16.1285 -49.9193 91.9459 146.88 128.85 276.251 PRESSAVG: 4719000 -2.5414 -12.0343 -9.02858 -12.0343 -23.2099 11.3746 -9.02857 11.3746 44.4711 GPRESSAVG: 4719000 -2.60484 -12.8334 -9.22062 -11.7202 -23.3094 11.6207 -9.10485 11.6319 44.4232 TIMING: 4719000 CPU: 12417.6, 0.00258304/step Wall: 12417.6, 0.00258304/step, 3.78918 hours remaining, 210.046875 MB of memory in use. ENERGY: 4719000 616.6456 1884.2199 1872.0672 109.3871 -213052.6726 18248.3022 0.0000 0.0000 34718.5502 -155603.5004 300.5612 -190322.0506 -155503.4839 300.0566 53.9090 90.3684 562414.1657 6.2400 6.1697 PRESSURE: 4720000 -117.391 53.1911 -16.6312 53.1904 -59.7465 -20.1246 -16.6306 -20.125 -264.218 GPRESSURE: 4720000 -92.6312 23.3506 -14.4006 0.739267 -38.1208 -41.1466 -64.8187 -48.5056 -219.153 PRESSAVG: 4720000 24.8889 -4.44635 31.5934 -4.44634 -1.35775 -23.0685 31.5934 -23.0685 -11.7907 GPRESSAVG: 4720000 24.725 -3.995 31.6038 -4.58142 -1.30261 -23.0882 31.8494 -22.9693 -11.7481 TIMING: 4720000 CPU: 12420.2, 0.00258289/step Wall: 12420.2, 0.00258289/step, 3.78825 hours remaining, 210.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4720000 656.7198 1861.8495 1858.5475 114.6632 -212397.6349 17866.1428 0.0000 0.0000 34649.2014 -155390.5106 299.9608 -190039.7120 -155297.8326 299.5233 -147.1185 -116.6350 561939.6639 3.9135 3.8914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4720000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4720000 WRITING COORDINATES TO RESTART FILE AT STEP 4720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12424.4 LDB: ============== END OF LOAD BALANCING =============== 12424.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12424.4 LDB: ============= START OF LOAD BALANCING ============== 12424.6 LDB: Largest compute 5797 load 0.025606 is 21.3% of average load 0.120252 LDB: Average compute 0.001361 is 1.1% of average load 0.120252 LDB: TIME 12424.6 LOAD: AVG 0.120252 MAX 0.163458 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 12424.6 LOAD: AVG 0.120252 MAX 0.163458 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 12424.6 LOAD: AVG 0.120252 MAX 0.163458 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12424.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12424.6 PRESSURE: 4721000 -324.678 -93.3681 -140.658 -93.3675 -108.66 154.698 -140.659 154.698 -360.379 GPRESSURE: 4721000 -268.201 -119.122 -75.4465 -81.0046 -86.4193 184.513 -164.257 35.5752 -332.897 PRESSAVG: 4721000 9.87045 3.89842 -24.9008 3.89845 28.0375 14.7386 -24.9008 14.7385 -30.1433 GPRESSAVG: 4721000 9.87408 3.64954 -24.9421 4.03167 27.8301 14.6654 -25.2596 14.5414 -29.8343 TIMING: 4721000 CPU: 12422.8, 0.00265816/step Wall: 12422.8, 0.00265816/step, 3.8979 hours remaining, 210.757812 MB of memory in use. ENERGY: 4721000 645.8960 1802.9856 1859.8792 122.6964 -212001.2741 17587.7209 0.0000 0.0000 34566.4156 -155415.6803 299.2441 -189982.0960 -155318.6639 300.1175 -264.5722 -229.1726 560597.7312 2.5882 2.6233 PRESSURE: 4722000 206.477 -208.643 104.664 -208.643 -50.196 96.0784 104.663 96.0785 -96.9525 GPRESSURE: 4722000 228.56 -102.985 70.0758 -222.704 32.6207 9.99977 104.069 104.932 -99.2672 PRESSAVG: 4722000 9.50939 19.0952 13.8465 19.0952 -0.597666 -1.02353 13.8464 -1.02355 8.35204 GPRESSAVG: 4722000 9.58051 19.2143 13.8135 19.131 -0.726834 -1.5424 14.1261 -0.702935 7.90692 TIMING: 4722000 CPU: 12425.4, 0.0025872/step Wall: 12425.4, 0.0025872/step, 3.79313 hours remaining, 210.757812 MB of memory in use. ENERGY: 4722000 643.5683 1894.7970 1834.1577 99.0227 -212953.9793 18302.4334 0.0000 0.0000 34566.0332 -155613.9670 299.2408 -190180.0002 -155517.5470 299.9064 19.7762 53.9712 562736.0466 5.7546 5.5869 PRESSURE: 4723000 -28.2362 -325.204 154.745 -325.203 -76.2357 -25.0997 154.745 -25.0986 -91.9402 GPRESSURE: 4723000 -12.2299 -304.806 86.6572 -262.258 -67.0574 45.3453 224.731 -15.2818 -21.3549 PRESSAVG: 4723000 35.5578 -32.1971 -23.7628 -32.1971 -25.8919 13.2823 -23.7628 13.2823 -14.3704 GPRESSAVG: 4723000 35.8229 -32.4354 -23.8211 -32.4101 -25.8627 13.1809 -23.8361 13.1644 -14.5252 TIMING: 4723000 CPU: 12428, 0.00258569/step Wall: 12428, 0.00258569/step, 3.79019 hours remaining, 210.757812 MB of memory in use. ENERGY: 4723000 613.6378 1895.8788 1877.8437 111.1739 -212415.3668 17820.5327 0.0000 0.0000 34558.2901 -155538.0096 299.1738 -190096.2998 -155442.7857 299.3642 -65.4707 -33.5474 562143.6929 -1.5681 -1.5217 PRESSURE: 4724000 148.462 -60.8134 206.854 -60.8135 13.7721 -2.56722 206.855 -2.56713 79.6298 GPRESSURE: 4724000 196.381 -99.4178 204.568 -48.0291 14.9156 -22.9836 194.725 -24.6218 108.754 PRESSAVG: 4724000 23.8946 -27.3664 7.44437 -27.3664 -1.78613 -19.0256 7.44434 -19.0256 -32.4883 GPRESSAVG: 4724000 24.0074 -27.3421 7.75353 -27.066 -1.77308 -18.6399 7.45603 -19.3995 -32.3099 TIMING: 4724000 CPU: 12430.6, 0.00257397/step Wall: 12430.6, 0.00257397/step, 3.7723 hours remaining, 210.757812 MB of memory in use. ENERGY: 4724000 667.4814 1909.3117 1851.0025 97.3824 -213213.0281 18306.7741 0.0000 0.0000 34302.1699 -156078.9061 296.9565 -190381.0760 -155987.3625 298.6994 80.6212 106.6836 560564.0932 -3.4599 -3.3585 LDB: ============= START OF LOAD BALANCING ============== 12434.7 LDB: ============== END OF LOAD BALANCING =============== 12434.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12434.7 LDB: ============= START OF LOAD BALANCING ============== 12435 LDB: Largest compute 5797 load 0.023793 is 19.8% of average load 0.120201 LDB: Average compute 0.001357 is 1.1% of average load 0.120201 LDB: TIME 12435 LOAD: AVG 0.120201 MAX 0.166103 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 12435 LOAD: AVG 0.120201 MAX 0.166103 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: TIME 12435 LOAD: AVG 0.120201 MAX 0.166103 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12435 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12435 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4725000 WRITING COORDINATES TO RESTART FILE AT STEP 4725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4725000 -329.8 55.3582 128.481 55.3569 4.67501 65.9132 128.481 65.9133 -101.842 GPRESSURE: 4725000 -344.934 78.1089 28.0693 53.6446 73.3434 25.795 163.305 87.0381 -65.9258 PRESSAVG: 4725000 8.62851 -3.4569 -18.7237 -3.45691 -22.3934 43.9074 -18.7236 43.9074 29.8318 GPRESSAVG: 4725000 8.71833 -3.45813 -18.7422 -3.94523 -22.5153 43.7598 -18.9762 43.7715 29.8613 TIMING: 4725000 CPU: 12433.2, 0.00263697/step Wall: 12433.2, 0.00263697/step, 3.86389 hours remaining, 211.839844 MB of memory in use. ENERGY: 4725000 611.5187 1879.4511 1832.0308 105.3063 -212904.3586 17922.3128 0.0000 0.0000 34502.8263 -156050.9127 298.6936 -190553.7390 -155953.3407 298.0169 -142.3222 -112.5054 561741.7376 5.3556 5.3548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4725000 PRESSURE: 4726000 -174.029 13.0673 21.9544 13.0668 38.1412 -30.0961 21.9536 -30.0971 -301.26 GPRESSURE: 4726000 -142.037 -41.6625 -6.15219 70.3205 66.6451 -97.471 95.6517 -5.62982 -258.26 PRESSAVG: 4726000 21.8018 -22.3598 11.281 -22.3598 7.09319 -26.969 11.281 -26.9689 -11.6782 GPRESSAVG: 4726000 21.9903 -22.0013 11.2144 -22.4448 6.95387 -26.9293 11.6119 -26.8453 -11.7011 TIMING: 4726000 CPU: 12435.8, 0.00257795/step Wall: 12435.8, 0.00257795/step, 3.7767 hours remaining, 211.839844 MB of memory in use. ENERGY: 4726000 629.9090 1899.7632 1871.4593 96.5488 -212423.0957 17856.9709 0.0000 0.0000 34445.7746 -155622.6698 298.1997 -190068.4444 -155534.1983 298.8555 -145.7162 -111.2171 562953.9834 5.7389 5.7477 PRESSURE: 4727000 -316.418 78.1364 -121.888 78.1371 -386.848 -231.979 -121.888 -231.979 -219.091 GPRESSURE: 4727000 -293.261 141.937 -166.832 7.63088 -358.372 -193.098 -18.9018 -260.693 -172.689 PRESSAVG: 4727000 -2.7965 -6.56257 12.4274 -6.56253 62.9162 -24.4942 12.4274 -24.4942 -49.0136 GPRESSAVG: 4727000 -3.07123 -6.66114 11.9658 -6.79999 62.9051 -24.4397 12.6082 -24.3597 -48.8473 TIMING: 4727000 CPU: 12438.4, 0.00258511/step Wall: 12438.4, 0.00258511/step, 3.78647 hours remaining, 211.839844 MB of memory in use. ENERGY: 4727000 674.0196 1842.1373 1853.7009 112.8260 -212476.2856 17909.1370 0.0000 0.0000 34773.4838 -155310.9809 301.0367 -190084.4648 -155218.5470 300.2095 -307.4527 -274.7739 564195.3467 3.7020 3.6622 PRESSURE: 4728000 -319.356 8.12394 -7.26549 8.12444 -27.6446 -21.7638 -7.26585 -21.7646 164.292 GPRESSURE: 4728000 -247.588 -59.6104 -58.2364 2.37214 2.98547 -31.3069 22.4832 -71.9686 162.4 PRESSAVG: 4728000 -7.25611 16.0159 4.94568 16.0159 4.18511 10.3483 4.94567 10.3483 9.85967 GPRESSAVG: 4728000 -7.42491 16.2767 5.11042 16.1726 4.13797 10.4667 4.8821 9.74551 10.0367 TIMING: 4728000 CPU: 12440.9, 0.00257892/step Wall: 12440.9, 0.00257892/step, 3.77669 hours remaining, 211.839844 MB of memory in use. ENERGY: 4728000 673.7228 1858.6209 1876.5181 88.4487 -212770.3311 18166.5233 0.0000 0.0000 34585.6926 -155520.8048 299.4110 -190106.4974 -155428.0787 299.9085 -60.9028 -27.4007 562168.1770 2.2629 2.2499 LDB: ============= START OF LOAD BALANCING ============== 12445.1 LDB: ============== END OF LOAD BALANCING =============== 12445.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12445.1 LDB: ============= START OF LOAD BALANCING ============== 12445.3 LDB: Largest compute 5797 load 0.026091 is 21.7% of average load 0.120348 LDB: Average compute 0.001363 is 1.1% of average load 0.120348 LDB: TIME 12445.3 LOAD: AVG 0.120348 MAX 0.166487 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 12445.3 LOAD: AVG 0.120348 MAX 0.166487 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 12445.3 LOAD: AVG 0.120348 MAX 0.166487 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12445.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12445.4 PRESSURE: 4729000 -40.9356 164.086 64.067 164.085 -76.4539 -29.9133 64.0663 -29.913 168.277 GPRESSURE: 4729000 3.12681 135.114 118.557 143.96 -7.47416 -46.1616 29.6773 -4.36246 160.473 PRESSAVG: 4729000 -1.92052 17.642 23.2843 17.642 -8.84377 -3.17906 23.2843 -3.17905 18.0563 GPRESSAVG: 4729000 -1.87026 17.7975 23.4858 17.4899 -8.88744 -3.28595 23.1695 -2.56109 18.0164 TIMING: 4729000 CPU: 12443.5, 0.0026027/step Wall: 12443.5, 0.0026027/step, 3.81078 hours remaining, 211.710938 MB of memory in use. ENERGY: 4729000 598.8757 1842.6542 1886.6466 109.3321 -213430.8237 18314.7066 0.0000 0.0000 34638.1967 -156040.4117 299.8655 -190678.6085 -155946.9982 298.8999 16.9624 52.0420 562364.0887 2.4307 2.4196 PRESSURE: 4730000 -158.681 -52.0643 -135.002 -52.064 -112.639 40.1477 -135.002 40.1469 -314.701 GPRESSURE: 4730000 -147.892 -10.2084 -68.5845 -27.8403 -62.874 65.2471 -83.3623 24.2447 -280.288 PRESSAVG: 4730000 -6.77189 13.6327 7.19443 13.6327 -21.1667 -17.6788 7.19447 -17.6788 25.3301 GPRESSAVG: 4730000 -6.8114 13.5075 7.13769 13.2404 -21.1772 -18.3953 7.22663 -17.2456 25.532 TIMING: 4730000 CPU: 12446.1, 0.00258503/step Wall: 12446.1, 0.00258503/step, 3.78419 hours remaining, 211.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4730000 678.0979 1877.0842 1836.2640 97.7131 -212866.3131 18059.7336 0.0000 0.0000 34722.1912 -155595.2292 300.5927 -190317.4204 -155506.9936 298.5098 -195.3404 -163.6847 563416.4564 -0.8695 -0.8188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4730000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4730000 WRITING COORDINATES TO RESTART FILE AT STEP 4730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4731000 14.7613 47.7852 -2.40921 47.7855 -182.746 -74.9953 -2.41048 -74.9956 -205.785 GPRESSURE: 4731000 6.24048 49.1673 35.3297 55.6024 -91.7305 -54.7272 -59.8553 13.9668 -187.735 PRESSAVG: 4731000 22.0492 -21.6189 7.32764 -21.6188 -8.02786 -17.9963 7.32764 -17.9964 -4.24038 GPRESSAVG: 4731000 22.1723 -21.5025 6.97338 -21.3415 -7.93497 -17.1135 7.35229 -18.7478 -4.37462 TIMING: 4731000 CPU: 12448.7, 0.00260293/step Wall: 12448.7, 0.00260293/step, 3.80967 hours remaining, 211.964844 MB of memory in use. ENERGY: 4731000 646.3825 1870.4510 1892.0093 107.5491 -212719.7950 17996.3429 0.0000 0.0000 34419.1999 -155787.8603 297.9697 -190207.0602 -155697.0885 299.8517 -124.5899 -91.0748 564349.7247 3.2603 3.2876 PRESSURE: 4732000 -235.596 46.9169 -131.555 46.9188 -21.9941 -20.1448 -131.555 -20.1437 223.284 GPRESSURE: 4732000 -203.831 64.6928 -126.054 -11.9422 31.944 -21.6834 -150.025 5.61074 240.889 PRESSAVG: 4732000 -7.01513 26.1597 -14.1089 26.1597 20.2192 -13.4198 -14.1088 -13.4198 -5.21263 GPRESSAVG: 4732000 -6.86593 26.0596 -14.0793 26.385 20.1961 -13.4742 -13.8866 -13.232 -5.41558 TIMING: 4732000 CPU: 12451.3, 0.00257715/step Wall: 12451.3, 0.00257715/step, 3.77122 hours remaining, 211.964844 MB of memory in use. ENERGY: 4732000 621.8134 1836.9473 1863.8701 114.7871 -212788.1788 18092.7515 0.0000 0.0000 34553.4574 -155704.5520 299.1319 -190258.0094 -155603.8613 299.5495 -11.4355 23.0008 562742.1137 2.6638 2.6382 LDB: ============= START OF LOAD BALANCING ============== 12455.4 LDB: ============== END OF LOAD BALANCING =============== 12455.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12455.4 LDB: ============= START OF LOAD BALANCING ============== 12455.7 LDB: Largest compute 5797 load 0.026419 is 21.9% of average load 0.120367 LDB: Average compute 0.001365 is 1.1% of average load 0.120367 LDB: TIME 12455.7 LOAD: AVG 0.120367 MAX 0.165632 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.414 MB LDB: TIME 12455.7 LOAD: AVG 0.120367 MAX 0.165632 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.434 MB LDB: TIME 12455.7 LOAD: AVG 0.120367 MAX 0.165632 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12455.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12455.7 PRESSURE: 4733000 -52.6586 138.717 31.1858 138.717 -91.2559 -2.28069 31.1854 -2.28137 -292.956 GPRESSURE: 4733000 -40.3874 90.3888 0.525144 159.433 -45.5369 -77.3133 41.9471 -25.507 -243.824 PRESSAVG: 4733000 21.3235 9.98008 34.9532 9.98007 5.66497 28.7785 34.9531 28.7785 -2.12667 GPRESSAVG: 4733000 20.9901 10.0465 35.5778 9.76719 5.76743 28.6367 34.4185 28.6572 -1.76747 TIMING: 4733000 CPU: 12453.9, 0.00258955/step Wall: 12453.9, 0.00258955/step, 3.78865 hours remaining, 211.128906 MB of memory in use. ENERGY: 4733000 629.3995 1861.8519 1870.2251 96.4334 -212410.9138 17841.3355 0.0000 0.0000 34718.4582 -155393.2101 300.5604 -190111.6684 -155296.8202 299.5660 -145.6236 -109.9163 562645.1146 8.2873 8.3300 PRESSURE: 4734000 188.828 -1.73497 -39.7494 -1.73352 5.48772 144.387 -39.7495 144.386 115.137 GPRESSURE: 4734000 192.915 -31.2022 17.8393 -26.5347 16.9437 142.958 -39.6884 192.254 198.239 PRESSAVG: 4734000 26.0793 13.5423 -32.1838 13.5423 1.61123 -22.729 -32.1838 -22.729 -31.3505 GPRESSAVG: 4734000 26.2885 13.5895 -32.9819 14.0999 1.44761 -22.7408 -31.8429 -22.7622 -31.2482 TIMING: 4734000 CPU: 12456.5, 0.00257138/step Wall: 12456.5, 0.00257138/step, 3.76136 hours remaining, 211.332031 MB of memory in use. ENERGY: 4734000 640.1860 1928.2747 1865.9461 105.6551 -213358.4704 18568.1140 0.0000 0.0000 34717.1672 -155533.1273 300.5492 -190250.2945 -155441.0205 299.9717 103.1511 136.0326 561752.6623 -1.2200 -1.1707 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4735000 WRITING COORDINATES TO RESTART FILE AT STEP 4735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4735000 55.5329 -203.242 -16.3494 -203.243 393.947 2.90721 -16.3503 2.90593 -180.168 GPRESSURE: 4735000 40.1764 -228.137 31.6898 -136.49 453.252 -64.5476 -74.1435 -32.7519 -125.265 PRESSAVG: 4735000 29.8094 -6.55905 16.9924 -6.55906 -12.1007 -7.63634 16.9924 -7.63637 -6.74514 GPRESSAVG: 4735000 29.8199 -6.70981 17.0069 -6.98914 -12.1207 -7.47478 17.0871 -7.19355 -6.81324 TIMING: 4735000 CPU: 12459.3, 0.00282778/step Wall: 12459.3, 0.00282778/step, 4.13563 hours remaining, 211.386719 MB of memory in use. ENERGY: 4735000 606.2228 1888.5816 1877.0579 94.2431 -212628.3423 18148.9006 0.0000 0.0000 34521.4510 -155491.8853 298.8549 -190013.3363 -155399.0868 300.0674 89.7709 122.7210 562363.2315 3.6545 3.6287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4735000 PRESSURE: 4736000 63.8466 124.29 -73.8429 124.29 130.143 -47.4346 -73.842 -47.4332 -137.969 GPRESSURE: 4736000 72.951 155.991 -35.1696 114.401 198.875 -79.0779 -50.7431 -65.7831 -106.278 PRESSAVG: 4736000 7.95929 -2.30125 -14.5451 -2.30127 -4.17325 21.0095 -14.5451 21.0095 13.5906 GPRESSAVG: 4736000 7.63628 -2.07126 -14.1094 -2.09624 -4.0474 21.4227 -14.7236 20.6389 13.6529 TIMING: 4736000 CPU: 12461.9, 0.00258633/step Wall: 12461.9, 0.00258633/step, 3.7818 hours remaining, 211.386719 MB of memory in use. ENERGY: 4736000 625.4415 1856.3315 1843.3981 107.6086 -212799.8796 18218.8689 0.0000 0.0000 34573.2451 -155574.9859 299.3032 -190148.2310 -155482.2454 299.5579 18.6734 55.1825 563050.7717 5.7922 5.7472 LDB: ============= START OF LOAD BALANCING ============== 12466 LDB: ============== END OF LOAD BALANCING =============== 12466 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12466 LDB: ============= START OF LOAD BALANCING ============== 12466.3 LDB: Largest compute 5797 load 0.024808 is 20.6% of average load 0.120317 LDB: Average compute 0.001359 is 1.1% of average load 0.120317 LDB: TIME 12466.3 LOAD: AVG 0.120317 MAX 0.163523 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 12466.3 LOAD: AVG 0.120317 MAX 0.163523 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.652 MB LDB: TIME 12466.3 LOAD: AVG 0.120317 MAX 0.163523 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.652 MB LDB: ============== END OF LOAD BALANCING =============== 12466.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12466.3 PRESSURE: 4737000 238.753 -86.5079 114.124 -86.5083 236.298 -52.0431 114.124 -52.0449 5.30173 GPRESSURE: 4737000 287.145 -127.196 119.99 -8.87477 262.671 -12.4954 127.87 -44.8897 15.0358 PRESSAVG: 4737000 13.1571 -17.8475 -5.10184 -17.8474 -22.5544 17.2481 -5.10181 17.248 9.59917 GPRESSAVG: 4737000 13.334 -18.1504 -5.04572 -17.6721 -22.9079 17.1545 -4.97697 17.4233 9.6522 TIMING: 4737000 CPU: 12464.5, 0.0025972/step Wall: 12464.5, 0.0025972/step, 3.79697 hours remaining, 210.757812 MB of memory in use. ENERGY: 4737000 616.1012 1855.5333 1899.9993 130.8245 -213072.7156 18473.3118 0.0000 0.0000 34306.7716 -155790.1739 296.9964 -190096.9454 -155694.6533 299.1511 160.1173 188.2839 561965.9769 0.0673 0.0261 PRESSURE: 4738000 -60.4579 -15.5274 12.4463 -15.5257 14.0455 -52.6077 12.447 -52.6076 87.359 GPRESSURE: 4738000 10.7994 1.91996 -21.6625 -38.8292 23.2197 -24.2068 -28.9621 -67.5924 120.434 PRESSAVG: 4738000 2.58545 -2.91422 27.3636 -2.91421 -3.9996 -2.83168 27.3636 -2.83166 9.20711 GPRESSAVG: 4738000 2.56517 -2.72855 27.0861 -3.35136 -3.82606 -3.22688 27.4375 -2.2293 8.93171 TIMING: 4738000 CPU: 12467.1, 0.00258121/step Wall: 12467.1, 0.00258121/step, 3.77286 hours remaining, 210.757812 MB of memory in use. ENERGY: 4738000 634.6254 1905.7391 1872.2814 101.6192 -213012.0888 18178.0752 0.0000 0.0000 34258.6624 -156061.0862 296.5799 -190319.7486 -155966.4991 298.9234 13.6488 51.4845 564280.2022 2.5977 2.5569 PRESSURE: 4739000 87.0696 -22.8514 209.503 -22.851 -159.083 90.099 209.502 90.098 -149.761 GPRESSURE: 4739000 144.962 -77.4586 188.363 12.4272 -144.231 112.869 169.105 131.242 -121.826 PRESSAVG: 4739000 16.4656 -8.27851 33.1729 -8.27851 -10.9024 -13.4404 33.173 -13.4404 -3.85166 GPRESSAVG: 4739000 16.3517 -8.43657 33.1171 -8.00128 -10.8937 -13.2517 32.9818 -13.5915 -3.67954 TIMING: 4739000 CPU: 12469.6, 0.00258588/step Wall: 12469.6, 0.00258588/step, 3.77897 hours remaining, 210.757812 MB of memory in use. ENERGY: 4739000 676.9445 1881.7180 1884.5271 96.4932 -212718.9404 18126.4530 0.0000 0.0000 34465.1242 -155587.6804 298.3672 -190052.8045 -155494.3589 299.0768 -73.9250 -40.3651 564408.6458 0.5705 0.5928 PRESSURE: 4740000 29.2243 83.6678 -99.1595 83.6679 -28.3367 -109.651 -99.1595 -109.651 56.4341 GPRESSURE: 4740000 49.5811 40.8463 -111.959 172.31 23.6133 -111.001 -111.523 -22.6617 77.0915 PRESSAVG: 4740000 14.973 1.69309 29.3926 1.6931 -14.9476 1.33676 29.3927 1.33678 10.6197 GPRESSAVG: 4740000 14.7584 1.8189 29.3446 1.241 -14.8877 0.988862 29.0888 0.887543 10.7242 TIMING: 4740000 CPU: 12472.2, 0.00259286/step Wall: 12472.2, 0.00259286/step, 3.78846 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4740000 682.8091 1888.3212 1830.3314 109.6551 -213099.0592 18216.1913 0.0000 0.0000 34542.7178 -155829.0332 299.0390 -190371.7511 -155729.4648 299.6527 19.1073 50.0953 559946.6151 3.5484 3.5316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4740000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4740000 WRITING COORDINATES TO RESTART FILE AT STEP 4740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12476.6 LDB: ============== END OF LOAD BALANCING =============== 12476.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12476.6 LDB: ============= START OF LOAD BALANCING ============== 12476.9 LDB: Largest compute 5797 load 0.025112 is 20.9% of average load 0.120279 LDB: Average compute 0.001360 is 1.1% of average load 0.120279 LDB: TIME 12476.9 LOAD: AVG 0.120279 MAX 0.16556 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 12476.9 LOAD: AVG 0.120279 MAX 0.16556 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 12476.9 LOAD: AVG 0.120279 MAX 0.16556 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 12476.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12476.9 PRESSURE: 4741000 -22.5332 -222.591 81.0993 -222.592 26.5474 -76.5814 81.0995 -76.5816 235.967 GPRESSURE: 4741000 -21.3713 -187.255 121.507 -281.837 57.4779 -117.06 69.1127 0.119504 291.971 PRESSAVG: 4741000 42.0796 -32.0182 12.5102 -32.0182 -29.4616 -15.2079 12.5102 -15.2078 -4.07454 GPRESSAVG: 4741000 42.0084 -32.239 12.6214 -31.7921 -29.2681 -15.4411 12.8386 -14.6026 -4.1279 TIMING: 4741000 CPU: 12475.1, 0.002857/step Wall: 12475.1, 0.002857/step, 4.1736 hours remaining, 212.550781 MB of memory in use. ENERGY: 4741000 612.1899 1871.4972 1822.8255 104.2852 -213251.8327 18258.8646 0.0000 0.0000 34418.8658 -156163.3044 297.9668 -190582.1703 -156066.5325 298.5387 79.9938 109.3591 560418.5537 2.8478 2.8708 PRESSURE: 4742000 -58.3834 10.4807 -2.38695 10.4808 77.4162 -62.947 -2.38754 -62.9452 -36.7425 GPRESSURE: 4742000 32.4184 -42.5077 54.0248 16.2756 101.184 -37.2544 -5.59042 -140.481 -57.0729 PRESSAVG: 4742000 25.9262 8.47625 -15.1915 8.47631 -42.7221 12.7159 -15.1915 12.7158 19.9331 GPRESSAVG: 4742000 26.2026 8.78089 -15.1366 7.85296 -42.637 13.2323 -15.331 12.1809 19.6484 TIMING: 4742000 CPU: 12477.7, 0.00257817/step Wall: 12477.7, 0.00257817/step, 3.76555 hours remaining, 212.753906 MB of memory in use. ENERGY: 4742000 667.5562 1838.0137 1864.6241 112.5060 -212772.6957 18278.5027 0.0000 0.0000 34611.7104 -155399.7827 299.6362 -190011.4930 -155313.1356 299.0201 -5.9033 25.5097 562869.5390 1.0458 1.0713 PRESSURE: 4743000 61.4271 138.762 -97.0974 138.761 -338.396 -81.9731 -97.0992 -81.9739 -101.233 GPRESSURE: 4743000 47.0388 19.6679 -119.183 178.462 -294.933 -147.508 -90.6699 -61.0494 -33.6329 PRESSAVG: 4743000 17.1197 -2.24533 18.2429 -2.2453 24.5621 8.67792 18.2429 8.67793 -30.4367 GPRESSAVG: 4743000 17.1416 -2.5497 18.3731 -1.89839 24.5773 8.2293 18.3872 8.5966 -30.0851 TIMING: 4743000 CPU: 12480.3, 0.00257802/step Wall: 12480.3, 0.00257802/step, 3.76463 hours remaining, 212.753906 MB of memory in use. ENERGY: 4743000 673.2262 1892.5612 1848.5892 112.0353 -212168.8550 17876.9678 0.0000 0.0000 34343.0503 -155422.4250 297.3104 -189765.4753 -155330.1308 299.5988 -126.0672 -93.8425 562779.7720 3.7484 3.8779 PRESSURE: 4744000 -182.157 63.865 -76.2825 63.8666 -193.256 59.9731 -76.2846 59.9735 -307.993 GPRESSURE: 4744000 -131.752 71.6636 -56.9505 70.2782 -127.208 129.245 -104.509 59.4443 -331.087 PRESSAVG: 4744000 12.0404 -6.78169 -4.42167 -6.78173 -6.10273 -4.1925 -4.42166 -4.19245 9.51866 GPRESSAVG: 4744000 11.9404 -6.58418 -4.51978 -6.87964 -6.00491 -4.19401 -4.64286 -4.09914 9.60306 TIMING: 4744000 CPU: 12482.8, 0.00257709/step Wall: 12482.8, 0.00257709/step, 3.76255 hours remaining, 212.753906 MB of memory in use. ENERGY: 4744000 654.5398 1846.2025 1826.9010 84.6547 -212348.9230 17717.3376 0.0000 0.0000 34692.2484 -155527.0390 300.3335 -190219.2875 -155432.5151 300.4120 -227.8018 -196.6822 562589.9698 5.1521 5.1795 LDB: ============= START OF LOAD BALANCING ============== 12487 LDB: ============== END OF LOAD BALANCING =============== 12487 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12487 LDB: ============= START OF LOAD BALANCING ============== 12487.2 LDB: Largest compute 5797 load 0.024818 is 20.6% of average load 0.120267 LDB: Average compute 0.001358 is 1.1% of average load 0.120267 LDB: TIME 12487.2 LOAD: AVG 0.120267 MAX 0.164253 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.07 MB LDB: TIME 12487.2 LOAD: AVG 0.120267 MAX 0.164253 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.141 MB LDB: TIME 12487.2 LOAD: AVG 0.120267 MAX 0.164253 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.141 MB LDB: ============== END OF LOAD BALANCING =============== 12487.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12487.2 PRESSURE: 4745000 -83.504 -141.766 44.6592 -141.764 303.76 -82.3908 44.6596 -82.3899 -219.859 GPRESSURE: 4745000 -19.8236 -40.071 106.014 -292.449 278.114 -108.817 41.2068 -29.2255 -150.552 PRESSAVG: 4745000 5.34931 -4.95063 -27.696 -4.95063 22.6658 -5.64062 -27.696 -5.64063 -30.0308 GPRESSAVG: 4745000 5.72326 -4.8084 -27.9817 -4.86395 22.7423 -5.90878 -27.8854 -5.491 -30.358 TIMING: 4745000 CPU: 12485.4, 0.00259549/step Wall: 12485.4, 0.00259549/step, 3.7887 hours remaining, 210.558594 MB of memory in use. ENERGY: 4745000 632.7045 1907.6781 1836.7432 116.4242 -212681.2600 18116.0037 0.0000 0.0000 34687.7769 -155383.9294 300.2947 -190071.7062 -155285.2182 300.5604 0.1323 35.9129 561809.3938 -0.6719 -0.6308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4745000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4745000 WRITING COORDINATES TO RESTART FILE AT STEP 4745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4746000 -84.4911 125.815 -41.2893 125.815 -119.33 -2.66331 -41.2896 -2.66293 -89.5949 GPRESSURE: 4746000 -53.2949 133.454 -73.4866 99.9949 -77.7346 -46.9061 -24.4011 -21.7636 -49.0114 PRESSAVG: 4746000 -34.4499 -16.9515 -3.60019 -16.9516 -3.6292 -9.87911 -3.60019 -9.87909 24.697 GPRESSAVG: 4746000 -34.4905 -17.2835 -3.55109 -16.6814 -3.56987 -9.9141 -3.20009 -9.81226 24.7132 TIMING: 4746000 CPU: 12488, 0.00259945/step Wall: 12488, 0.00259945/step, 3.79376 hours remaining, 210.683594 MB of memory in use. ENERGY: 4746000 675.1837 1891.1216 1831.5038 106.6807 -212883.1424 18114.3356 0.0000 0.0000 34623.2980 -155641.0192 299.7366 -190264.3171 -155542.7909 300.3965 -97.8053 -60.0136 561810.5522 -4.4607 -4.4491 PRESSURE: 4747000 -187.469 6.6906 46.0016 6.6904 -268 196.616 46.0024 196.615 -188.236 GPRESSURE: 4747000 -114.862 -56.5113 16.7002 2.80468 -215.391 228.783 60.5855 105.981 -228.834 PRESSAVG: 4747000 4.94123 -35.0305 -2.47367 -35.0305 5.76978 4.25604 -2.47365 4.25604 -12.7793 GPRESSAVG: 4747000 4.76876 -34.703 -2.29953 -34.9942 5.65397 4.33268 -2.89645 4.26395 -12.824 TIMING: 4747000 CPU: 12490.6, 0.00258681/step Wall: 12490.6, 0.00258681/step, 3.77459 hours remaining, 210.683594 MB of memory in use. ENERGY: 4747000 617.7652 1920.5385 1830.8267 96.8348 -212404.9404 17880.2842 0.0000 0.0000 34559.3296 -155499.3613 299.1828 -190058.6910 -155403.6664 299.1254 -214.5685 -186.3624 563053.2492 -0.6894 -0.8004 PRESSURE: 4748000 -52.6261 -118.429 -19.162 -118.43 -67.191 174.696 -19.162 174.697 -35.9912 GPRESSURE: 4748000 -21.2805 -89.389 -41.5079 -88.825 -69.7238 161.811 7.15056 122.782 34.2203 PRESSAVG: 4748000 -1.94629 -8.34156 -17.5717 -8.34153 -5.23954 12.3869 -17.5717 12.387 -0.231703 GPRESSAVG: 4748000 -1.84405 -8.10167 -17.7218 -8.87238 -5.37992 12.5006 -17.5741 12.2726 -0.188838 TIMING: 4748000 CPU: 12493.2, 0.00258412/step Wall: 12493.2, 0.00258412/step, 3.76995 hours remaining, 210.683594 MB of memory in use. ENERGY: 4748000 633.7734 1903.7345 1885.0900 110.0860 -213053.5986 18288.0644 0.0000 0.0000 34612.6563 -155620.1940 299.6444 -190232.8503 -155523.8840 299.6580 -51.9361 -18.9280 562678.4292 -2.4725 -2.4709 LDB: ============= START OF LOAD BALANCING ============== 12497.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12497.3 LDB: =============== DONE WITH MIGRATION ================ 12497.3 LDB: ============= START OF LOAD BALANCING ============== 12497.6 LDB: Largest compute 5797 load 0.026745 is 22.2% of average load 0.120350 LDB: Average compute 0.001360 is 1.1% of average load 0.120350 LDB: TIME 12497.6 LOAD: AVG 0.12035 MAX 0.166004 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 12497.6 LOAD: AVG 0.12035 MAX 0.166004 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: TIME 12497.6 LOAD: AVG 0.12035 MAX 0.166004 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12497.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12497.6 PRESSURE: 4749000 -114.404 82.9396 24.5255 82.9398 -92.5965 -132.089 24.5244 -132.089 -1.36547 GPRESSURE: 4749000 -39.508 89.4962 -12.8439 110.537 -44.501 -162.013 -25.5778 -49.2879 -30.0371 PRESSAVG: 4749000 1.52587 -6.5651 -0.627282 -6.5651 -15.0464 -36.9721 -0.627325 -36.9721 24.9504 GPRESSAVG: 4749000 1.53164 -6.95543 -0.420686 -6.41788 -14.6914 -36.8388 -0.557655 -36.9224 24.7868 TIMING: 4749000 CPU: 12495.8, 0.00260096/step Wall: 12495.8, 0.00260096/step, 3.79379 hours remaining, 211.527344 MB of memory in use. ENERGY: 4749000 622.9377 1855.2144 1851.7846 111.9054 -211950.1378 17734.1828 0.0000 0.0000 34626.4408 -155147.6722 299.7638 -189774.1129 -155052.6073 300.0491 -69.4553 -38.0154 562578.2088 3.8099 3.8757 PRESSURE: 4750000 -148.883 -84.0573 -81.5749 -84.0563 -126.957 27.3174 -81.575 27.3154 -216.615 GPRESSURE: 4750000 -109.348 -90.8425 -64.5752 -98.9132 -85.4395 41.5019 -130.131 -51.6701 -197.492 PRESSAVG: 4750000 7.1931 -38.6138 24.2121 -38.6137 -4.01065 -15.3358 24.212 -15.3357 -26.1367 GPRESSAVG: 4750000 7.25866 -38.8675 24.1595 -38.3811 -4.24145 -15.2335 24.2384 -15.3944 -26.1058 TIMING: 4750000 CPU: 12498.4, 0.0025777/step Wall: 12498.4, 0.0025777/step, 3.75914 hours remaining, 211.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4750000 655.1203 1865.4917 1837.3006 110.2984 -212493.7526 17825.5859 0.0000 0.0000 34694.1984 -155505.7572 300.3503 -190199.9556 -155407.9897 300.6658 -164.1517 -130.7600 562198.8950 -7.6514 -7.6962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4750000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4750000 WRITING COORDINATES TO RESTART FILE AT STEP 4750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4751000 108.085 110.056 -30.4962 110.056 -5.23181 11.8751 -30.4966 11.8773 100.363 GPRESSURE: 4751000 106.798 157.524 -9.5166 30.0703 9.87836 55.8439 8.85102 -32.9055 195.953 PRESSAVG: 4751000 4.27634 -20.3163 -11.4174 -20.3163 19.1452 6.32013 -11.4174 6.32011 -17.8837 GPRESSAVG: 4751000 4.12917 -20.1112 -10.6633 -20.5225 19.0486 5.94115 -11.6612 6.16962 -17.7058 TIMING: 4751000 CPU: 12501.3, 0.00291344/step Wall: 12501.3, 0.00291344/step, 4.24796 hours remaining, 211.726562 MB of memory in use. ENERGY: 4751000 618.7021 1864.0428 1861.8943 107.1838 -213178.0313 18329.5807 0.0000 0.0000 34474.6996 -155921.9278 298.4501 -190396.6274 -155823.2994 299.3192 67.7387 104.2098 561151.6814 1.8459 1.8240 PRESSURE: 4752000 -84.8006 -96.3818 51.9693 -96.3814 -122.392 137.439 51.9689 137.441 -232.724 GPRESSURE: 4752000 -77.6645 -108.891 71.5072 -172.852 -16.0588 8.94518 51.6395 188.019 -252.627 PRESSAVG: 4752000 7.04338 2.50273 4.70377 2.50275 15.3403 -21.7661 4.70379 -21.766 -19.6558 GPRESSAVG: 4752000 7.36563 2.43948 3.83716 2.66043 15.3547 -21.8803 5.24594 -21.7164 -19.9955 TIMING: 4752000 CPU: 12503.9, 0.00257215/step Wall: 12503.9, 0.00257215/step, 3.74962 hours remaining, 211.726562 MB of memory in use. ENERGY: 4752000 651.2325 1863.3397 1852.7792 119.8362 -212302.1735 17972.0506 0.0000 0.0000 34491.0683 -155351.8669 298.5918 -189842.9353 -155255.5389 299.8269 -146.6390 -115.4502 563569.8773 0.9093 0.9083 LDB: ============= START OF LOAD BALANCING ============== 12508 LDB: ============== END OF LOAD BALANCING =============== 12508 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12508 LDB: ============= START OF LOAD BALANCING ============== 12508.3 LDB: Largest compute 5797 load 0.026260 is 21.8% of average load 0.120292 LDB: Average compute 0.001366 is 1.1% of average load 0.120292 LDB: TIME 12508.3 LOAD: AVG 0.120292 MAX 0.162408 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 12508.3 LOAD: AVG 0.120292 MAX 0.162408 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 12508.3 LOAD: AVG 0.120292 MAX 0.162408 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12508.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12508.3 PRESSURE: 4753000 -23.8136 40.6554 -20.6306 40.6546 84.4095 -26.9165 -20.6304 -26.9153 56.7111 GPRESSURE: 4753000 22.6167 31.9351 -56.2285 58.3049 90.207 -58.9276 16.5776 4.33148 99.9658 PRESSAVG: 4753000 35.0636 -15.9496 -3.07318 -15.9496 -44.0524 28.5832 -3.07317 28.5832 13.4096 GPRESSAVG: 4753000 34.9713 -16.4771 -3.06465 -15.7791 -44.0454 28.6615 -3.13522 28.4082 13.4886 TIMING: 4753000 CPU: 12506.5, 0.00259572/step Wall: 12506.5, 0.00259572/step, 3.78327 hours remaining, 210.757812 MB of memory in use. ENERGY: 4753000 650.2862 1943.7128 1854.4536 104.1914 -212942.4560 18094.0638 0.0000 0.0000 34581.1339 -155714.6143 299.3715 -190295.7482 -155628.0981 299.5831 39.1023 70.9299 562104.2821 1.4736 1.4715 PRESSURE: 4754000 104.14 36.1126 -110.798 36.1139 -28.715 -54.8978 -110.799 -54.8953 -103.333 GPRESSURE: 4754000 111.806 20.4666 -106.631 77.3873 -31.1559 -197.583 -140.585 52.8265 -3.81272 PRESSAVG: 4754000 25.1912 24.7687 -7.9918 24.7687 -50.549 16.4992 -7.99183 16.4992 -1.78527 GPRESSAVG: 4754000 25.2033 24.7401 -8.08713 24.7057 -50.4276 16.4674 -7.92688 16.9707 -1.81089 TIMING: 4754000 CPU: 12509, 0.00257764/step Wall: 12509, 0.00257764/step, 3.75619 hours remaining, 210.757812 MB of memory in use. ENERGY: 4754000 631.6552 1829.2148 1840.2217 118.0364 -213234.0677 18305.5950 0.0000 0.0000 34488.0124 -156021.3322 298.5654 -190509.3446 -155924.0734 299.0591 -9.3029 25.6124 561763.9486 -9.0477 -9.0117 PRESSURE: 4755000 -40.5505 119.994 107.491 119.994 362.299 -114.045 107.492 -114.045 -51.0226 GPRESSURE: 4755000 -15.6407 152.909 126.893 112.36 375.373 -150.816 141.659 -16.0358 9.43429 PRESSAVG: 4755000 -4.2774 19.7907 18.9611 19.7907 3.94255 18.1652 18.9611 18.1652 4.60551 GPRESSAVG: 4755000 -4.48925 20.2735 19.4808 19.7901 4.00208 18.5851 19.0673 18.0402 4.42841 TIMING: 4755000 CPU: 12511.6, 0.00257429/step Wall: 12511.6, 0.00257429/step, 3.75059 hours remaining, 210.757812 MB of memory in use. ENERGY: 4755000 613.4695 1921.2144 1862.3638 101.4475 -212775.5510 18263.7990 0.0000 0.0000 34498.1642 -155515.0926 298.6533 -190013.2568 -155415.9807 298.7708 90.2421 123.0555 561221.8615 1.4235 1.3137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4755000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4755000 WRITING COORDINATES TO RESTART FILE AT STEP 4755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4756000 -215.211 129.907 -56.3445 129.906 -199.63 54.4346 -56.3441 54.4336 112.789 GPRESSURE: 4756000 -168.356 138.72 -40.5941 156.626 -198.815 60.3487 29.4595 75.9177 163.852 PRESSAVG: 4756000 -1.93376 -11.1543 14.8871 -11.1543 -3.52065 18.2418 14.8871 18.2418 36.7561 GPRESSAVG: 4756000 -1.70872 -11.3285 14.6748 -10.875 -3.74124 17.9723 15.1197 18.1057 36.7643 TIMING: 4756000 CPU: 12514.2, 0.00261718/step Wall: 12514.2, 0.00261718/step, 3.81236 hours remaining, 210.757812 MB of memory in use. ENERGY: 4756000 653.3964 1907.9601 1852.5079 115.6962 -213080.1926 18145.3222 0.0000 0.0000 34807.0750 -155598.2348 301.3275 -190405.3098 -155498.8524 299.6684 -100.6839 -67.7730 563549.1929 10.4339 10.4381 LDB: ============= START OF LOAD BALANCING ============== 12518.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12518.4 LDB: =============== DONE WITH MIGRATION ================ 12518.4 LDB: ============= START OF LOAD BALANCING ============== 12518.6 LDB: Largest compute 5797 load 0.024732 is 20.6% of average load 0.120206 LDB: Average compute 0.001362 is 1.1% of average load 0.120206 LDB: TIME 12518.6 LOAD: AVG 0.120206 MAX 0.164704 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 12518.6 LOAD: AVG 0.120206 MAX 0.164704 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 12518.6 LOAD: AVG 0.120206 MAX 0.164704 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12518.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12518.6 PRESSURE: 4757000 -32.8271 -16.7649 -43.0323 -16.766 -115.565 -74.2193 -43.0329 -74.219 163.138 GPRESSURE: 4757000 12.1858 -80.395 -48.1364 18.3864 -102.7 -61.0579 -66.5997 -5.54531 200.447 PRESSAVG: 4757000 17.6399 0.103059 22.2798 0.103083 -43.6557 25.7264 22.2798 25.7263 13.0702 GPRESSAVG: 4757000 17.5369 0.0810051 21.9005 0.37855 -43.5382 25.7213 22.5355 25.4008 13.1468 TIMING: 4757000 CPU: 12516.8, 0.0025935/step Wall: 12516.8, 0.0025935/step, 3.77714 hours remaining, 211.257812 MB of memory in use. ENERGY: 4757000 605.9047 1910.9449 1855.4616 92.4879 -212586.1990 18168.3131 0.0000 0.0000 34590.2246 -155362.8622 299.4502 -189953.0867 -155267.3026 299.9311 4.9152 36.6443 562452.7416 -4.3152 -4.2848 PRESSURE: 4758000 -120.177 46.0054 -4.97167 46.0066 -15.9982 75.9946 -4.97131 75.9947 -244.384 GPRESSURE: 4758000 -115.398 105.085 -57.0281 -32.3512 60.8493 63.3893 78.2907 159.43 -219.994 PRESSAVG: 4758000 34.311 12.5723 -11.2452 12.5723 -33.4665 36.1125 -11.2452 36.1125 30.1693 GPRESSAVG: 4758000 34.3365 12.6326 -11.1048 11.9001 -33.3367 35.9219 -11.5974 36.593 30.1754 TIMING: 4758000 CPU: 12519.4, 0.00257991/step Wall: 12519.4, 0.00257991/step, 3.75664 hours remaining, 211.257812 MB of memory in use. ENERGY: 4758000 633.4895 1876.5265 1842.3803 107.1103 -212488.7740 17984.7360 0.0000 0.0000 34671.4360 -155373.0954 300.1533 -190044.5314 -155278.3035 300.0680 -126.8531 -91.5143 564218.7493 10.3379 10.3917 PRESSURE: 4759000 -210.709 11.3103 -65.6601 11.3115 26.5823 -102.611 -65.6599 -102.61 -227.832 GPRESSURE: 4759000 -119.938 -28.7626 21.8914 80.9911 32.4349 -128.029 -25.5493 -157.489 -225.313 PRESSAVG: 4759000 -3.0478 5.70396 5.44214 5.70397 27.3172 -8.14909 5.44211 -8.14912 -39.5384 GPRESSAVG: 4759000 -2.75372 5.75961 5.72279 5.45405 27.0294 -7.77564 5.40391 -8.38442 -39.5682 TIMING: 4759000 CPU: 12522, 0.00258385/step Wall: 12522, 0.00258385/step, 3.76165 hours remaining, 211.257812 MB of memory in use. ENERGY: 4759000 678.3814 1925.8844 1835.4783 109.7786 -212567.1732 18125.7530 0.0000 0.0000 34332.0926 -155559.8049 297.2156 -189891.8974 -155454.8166 299.4381 -137.3197 -104.2722 563359.6072 -5.0897 -5.0975 PRESSURE: 4760000 -120.86 -43.1841 -104.637 -43.1851 -137.804 -4.02188 -104.636 -4.02046 132.354 GPRESSURE: 4760000 -101.655 -22.4114 -1.89521 -46.3892 -92.716 -44.1353 -110.699 -12.3209 170.972 PRESSAVG: 4760000 -22.6755 19.7554 4.17891 19.7554 -10.9906 7.84511 4.17892 7.84517 25.8502 GPRESSAVG: 4760000 -22.8328 19.9963 3.88082 19.8673 -10.6452 7.6928 4.16305 7.71402 25.7081 TIMING: 4760000 CPU: 12524.6, 0.00258711/step Wall: 12524.6, 0.00258711/step, 3.76568 hours remaining, 211.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4760000 645.3118 1916.4193 1815.0564 113.3487 -212920.5669 18217.6627 0.0000 0.0000 34811.0756 -155401.6924 301.3622 -190212.7680 -155304.6631 299.7520 -42.1033 -7.7998 562766.3871 -2.6053 -2.5899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4760000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4760000 WRITING COORDINATES TO RESTART FILE AT STEP 4760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12528.7 LDB: ============== END OF LOAD BALANCING =============== 12528.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12528.7 LDB: ============= START OF LOAD BALANCING ============== 12529 LDB: Largest compute 5797 load 0.025646 is 21.3% of average load 0.120220 LDB: Average compute 0.001365 is 1.1% of average load 0.120220 LDB: TIME 12529 LOAD: AVG 0.12022 MAX 0.163025 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.801 MB LDB: TIME 12529 LOAD: AVG 0.12022 MAX 0.163025 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.801 MB LDB: TIME 12529 LOAD: AVG 0.12022 MAX 0.163025 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.801 MB LDB: ============== END OF LOAD BALANCING =============== 12529 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12529 PRESSURE: 4761000 226.034 -37.585 -103.024 -37.5843 125.003 26.9982 -103.024 26.9976 76.97 GPRESSURE: 4761000 231.146 -94.7999 -136.937 11.2116 132.7 -39.9559 -96.0531 83.8888 165.918 PRESSAVG: 4761000 6.22612 -11.6119 9.82361 -11.6119 18.5761 0.800799 9.82357 0.800802 -2.35393 GPRESSAVG: 4761000 6.38659 -12.1355 9.27543 -11.344 18.2336 0.675639 10.161 0.973558 -2.11797 TIMING: 4761000 CPU: 12527.2, 0.0026204/step Wall: 12527.2, 0.0026204/step, 3.8134 hours remaining, 210.750000 MB of memory in use. ENERGY: 4761000 625.7659 1897.9442 1822.1201 111.5090 -212687.3915 18254.1515 0.0000 0.0000 34364.8610 -155611.0398 297.4992 -189975.9008 -155517.7754 299.9190 142.6691 176.5879 561175.9351 7.4828 7.5007 PRESSURE: 4762000 46.9677 18.8927 48.4827 18.8929 -60.3258 -68.5469 48.483 -68.5479 115.511 GPRESSURE: 4762000 110.413 20.5819 116.186 63.5335 -40.8578 -59.3314 38.6247 -75.1396 137.03 PRESSAVG: 4762000 3.47955 -2.49205 -15.6092 -2.49204 2.68826 11.1649 -15.6092 11.1649 3.44711 GPRESSAVG: 4762000 3.30293 -2.62501 -14.8499 -2.14388 2.8024 10.9254 -16.0243 10.9581 3.52195 TIMING: 4762000 CPU: 12529.8, 0.00257983/step Wall: 12529.8, 0.00257983/step, 3.75366 hours remaining, 210.949219 MB of memory in use. ENERGY: 4762000 629.7371 1889.5617 1832.0024 97.7612 -212741.7294 18235.3627 0.0000 0.0000 34559.6096 -155497.6948 299.1852 -190057.3044 -155408.2176 299.2125 34.0511 68.8616 562496.5199 3.2050 3.2091 PRESSURE: 4763000 -56.3789 25.0598 43.0912 25.059 74.4166 -32.4872 43.091 -32.4859 -59.4273 GPRESSURE: 4763000 -56.3859 145.282 -4.20476 -18.6824 129.127 -25.8794 32.0558 -97.6467 -22.9661 PRESSAVG: 4763000 -3.6837 6.17912 46.6783 6.17911 5.23868 14.3704 46.6782 14.3704 7.39261 GPRESSAVG: 4763000 -3.71286 5.7647 46.5088 6.01705 5.55573 14.6661 46.8856 14.4928 7.22017 TIMING: 4763000 CPU: 12532.3, 0.00257569/step Wall: 12532.3, 0.00257569/step, 3.74691 hours remaining, 210.949219 MB of memory in use. ENERGY: 4763000 654.5884 1909.0636 1850.5550 109.6649 -212834.5989 18237.6096 0.0000 0.0000 34643.9643 -155429.1531 299.9155 -190073.1174 -155326.9433 299.8141 -13.7965 16.5918 563467.5699 2.9825 3.0210 PRESSURE: 4764000 -286.118 9.21946 -56.6136 9.2203 -163.935 7.17757 -56.6145 7.17826 -231.772 GPRESSURE: 4764000 -267.077 -32.2118 -67.9632 1.08437 -146.189 32.4516 -22.1909 32.0945 -163.456 PRESSAVG: 4764000 -43.3249 -6.51789 28.2453 -6.51792 23.9307 4.53169 28.2453 4.5317 30.7889 GPRESSAVG: 4764000 -43.1629 -6.20917 28.1761 -6.60129 23.874 4.36443 28.0242 4.78333 30.9738 TIMING: 4764000 CPU: 12534.9, 0.00257648/step Wall: 12534.9, 0.00257648/step, 3.74735 hours remaining, 210.949219 MB of memory in use. ENERGY: 4764000 629.2974 1839.4997 1851.9418 103.6072 -212592.8514 17863.1321 0.0000 0.0000 34813.6039 -155491.7693 301.3840 -190305.3732 -155401.0153 299.7255 -227.2749 -192.2405 563285.0404 3.7982 3.8949 LDB: ============= START OF LOAD BALANCING ============== 12539.1 LDB: ============== END OF LOAD BALANCING =============== 12539.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12539.1 LDB: ============= START OF LOAD BALANCING ============== 12539.3 LDB: Largest compute 5797 load 0.026323 is 21.9% of average load 0.120292 LDB: Average compute 0.001364 is 1.1% of average load 0.120292 LDB: TIME 12539.3 LOAD: AVG 0.120292 MAX 0.164205 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 12539.3 LOAD: AVG 0.120292 MAX 0.164205 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 12539.3 LOAD: AVG 0.120292 MAX 0.164205 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12539.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12539.3 PRESSURE: 4765000 -111.423 72.5481 136.136 72.5464 -41.432 73.7002 136.135 73.6995 -49.0796 GPRESSURE: 4765000 -97.6118 -3.94846 149.869 67.4359 29.8268 111.902 162.602 -27.0469 -44.1548 PRESSAVG: 4765000 2.65831 30.8831 29.4921 30.8831 37.5095 38.3698 29.4921 38.3698 -26.4481 GPRESSAVG: 4765000 2.62868 30.5921 29.8008 31.0707 37.6432 38.1958 29.4278 38.3832 -26.4499 TIMING: 4765000 CPU: 12537.5, 0.00259771/step Wall: 12537.5, 0.00259771/step, 3.7775 hours remaining, 212.867188 MB of memory in use. ENERGY: 4765000 645.5506 1868.3236 1844.9323 104.9030 -212754.2149 17937.3917 0.0000 0.0000 34881.1551 -155471.9586 301.9688 -190353.1137 -155380.6678 299.7665 -67.3116 -37.3133 561730.8450 4.5732 4.6073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4765000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4765000 WRITING COORDINATES TO RESTART FILE AT STEP 4765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4766000 -115.63 62.6354 118.055 62.6344 291.547 29.2128 118.056 29.2125 57.5205 GPRESSURE: 4766000 -50.9308 81.9575 153.694 31.7685 318.69 108.167 64.3486 -89.2682 59.6277 PRESSAVG: 4766000 12.2908 12.1846 16.236 12.1845 -14.1572 16.1825 16.236 16.1826 -8.77462 GPRESSAVG: 4766000 12.3921 12.7312 15.9457 11.7465 -14.0978 16.4597 16.3641 16.0707 -8.99067 TIMING: 4766000 CPU: 12540.2, 0.00264676/step Wall: 12540.2, 0.00264676/step, 3.84809 hours remaining, 213.195312 MB of memory in use. ENERGY: 4766000 625.4873 1891.7470 1851.4650 95.7803 -212507.5960 18008.8117 0.0000 0.0000 34608.3454 -155425.9592 299.6071 -190034.3046 -155339.7276 300.8144 77.8125 109.1291 560873.5775 -3.5470 -3.5655 PRESSURE: 4767000 -196.985 -22.5581 -89.3273 -22.5571 -263.314 -32.6783 -89.3265 -32.6797 -146.886 GPRESSURE: 4767000 -197.517 -77.0512 44.9799 44.0828 -236.992 -0.0846709 -221.089 -10.517 -69.5238 PRESSAVG: 4767000 10.5837 30.1562 -33.8651 30.1562 -52.258 3.16813 -33.8651 3.16811 45.0308 GPRESSAVG: 4767000 10.7196 29.6695 -33.6765 30.523 -52.2937 3.08673 -34.2932 3.06927 45.0696 TIMING: 4767000 CPU: 12542.8, 0.00258621/step Wall: 12542.8, 0.00258621/step, 3.75935 hours remaining, 213.195312 MB of memory in use. ENERGY: 4767000 689.7511 1900.0954 1857.8057 111.9503 -212849.1064 18044.6533 0.0000 0.0000 34479.5857 -155765.2648 298.4924 -190244.8506 -155670.1519 299.2172 -202.3949 -168.0110 562499.4724 1.1188 1.1652 PRESSURE: 4768000 91.6842 181.416 82.1214 181.415 177.46 -74.0654 82.1213 -74.064 26.8273 GPRESSURE: 4768000 124.882 219.734 13.7538 193.185 207.483 -139.007 74.7257 -50.6258 50.4824 PRESSAVG: 4768000 -42.2845 15.1786 -26.0976 15.1786 53.106 25.4952 -26.0976 25.4952 17.958 GPRESSAVG: 4768000 -42.0952 15.3795 -25.9739 15.0856 52.9858 25.7068 -25.7806 25.4661 17.8087 TIMING: 4768000 CPU: 12545.3, 0.00259237/step Wall: 12545.3, 0.00259237/step, 3.76757 hours remaining, 213.195312 MB of memory in use. ENERGY: 4768000 605.8783 1803.8985 1836.1310 105.1745 -213502.3666 18605.3676 0.0000 0.0000 34641.4550 -155904.4619 299.8937 -190545.9168 -155809.9355 299.1497 98.6571 127.6158 562103.8674 9.5932 9.5664 LDB: ============= START OF LOAD BALANCING ============== 12549.5 LDB: ============== END OF LOAD BALANCING =============== 12549.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12549.5 LDB: ============= START OF LOAD BALANCING ============== 12549.7 LDB: Largest compute 5797 load 0.026679 is 22.2% of average load 0.120275 LDB: Average compute 0.001366 is 1.1% of average load 0.120275 LDB: TIME 12549.7 LOAD: AVG 0.120275 MAX 0.162917 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.898 MB LDB: TIME 12549.7 LOAD: AVG 0.120275 MAX 0.162917 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.898 MB LDB: TIME 12549.7 LOAD: AVG 0.120275 MAX 0.162917 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.898 MB LDB: ============== END OF LOAD BALANCING =============== 12549.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12549.8 PRESSURE: 4769000 -80.9346 -42.517 171.836 -42.5179 158.654 59.8469 171.836 59.8463 30.7633 GPRESSURE: 4769000 -20.5899 -109.315 134.746 14.8196 196.698 73.7204 177.004 115.358 28.5987 PRESSAVG: 4769000 -17.9048 17.5571 6.55885 17.5571 12.6467 -18.0881 6.55885 -18.088 17.7452 GPRESSAVG: 4769000 -18.2011 17.3465 6.64201 18.0783 12.9519 -18.1477 6.54946 -18.0937 17.7401 TIMING: 4769000 CPU: 12547.9, 0.00259959/step Wall: 12547.9, 0.00259959/step, 3.77736 hours remaining, 210.613281 MB of memory in use. ENERGY: 4769000 630.4212 1873.9623 1841.8947 109.8842 -213005.9851 18322.4621 0.0000 0.0000 34461.0518 -155766.3087 298.3320 -190227.3605 -155678.5248 298.8454 36.1610 68.2356 562712.2006 4.1624 4.1636 PRESSURE: 4770000 -184.611 -83.0162 -12.2374 -83.0161 -178.041 -36.8933 -12.2374 -36.8925 24.4084 GPRESSURE: 4770000 -146.401 -80.8762 8.5966 -63.9373 -94.5804 57.3316 -80.2323 -8.01596 4.97285 PRESSAVG: 4770000 -28.8221 30.4233 69.6748 30.4233 30.2441 29.1375 69.6748 29.1376 4.93976 GPRESSAVG: 4770000 -28.7177 30.7562 69.3926 29.716 30.1513 28.9951 69.5489 29.0756 4.96954 TIMING: 4770000 CPU: 12550.5, 0.00259161/step Wall: 12550.5, 0.00259161/step, 3.76503 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4770000 624.8150 1922.8051 1827.1404 123.7261 -212623.7005 17898.9753 0.0000 0.0000 34223.9007 -156002.3380 296.2789 -190226.2387 -155922.2839 298.8630 -112.7476 -78.6695 562355.4953 2.1206 2.1344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4770000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4770000 WRITING COORDINATES TO RESTART FILE AT STEP 4770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4771000 224.688 50.8969 -65.4167 50.8978 175.76 -91.3466 -65.4156 -91.3479 118.554 GPRESSURE: 4771000 297.214 32.5263 -0.760561 88.8116 189.539 -51.1171 -77.8001 -80.661 127.96 PRESSAVG: 4771000 4.14006 25.722 28.5346 25.722 -9.19986 -2.03887 28.5346 -2.03887 15.4045 GPRESSAVG: 4771000 3.95664 25.389 28.4601 26.0262 -9.32521 -2.01698 28.4832 -1.9656 15.6673 TIMING: 4771000 CPU: 12553.2, 0.0026182/step Wall: 12553.2, 0.0026182/step, 3.80294 hours remaining, 210.941406 MB of memory in use. ENERGY: 4771000 645.6817 1868.6608 1866.5804 100.7787 -213892.6439 18771.1528 0.0000 0.0000 34596.3550 -156043.4345 299.5033 -190639.7895 -155946.6476 298.9941 173.0005 204.9047 561679.2020 3.4482 3.4329 PRESSURE: 4772000 -63.1118 -136.964 -31.2163 -136.964 -333.014 57.205 -31.218 57.2053 111.075 GPRESSURE: 4772000 -116.625 -87.108 -98.1452 -120.899 -271.27 56.0042 -32.3366 37.2286 189.884 PRESSAVG: 4772000 -10.0006 7.52531 -10.2042 7.52529 -40.9911 -0.00163416 -10.2043 -0.00163102 61.0767 GPRESSAVG: 4772000 -9.94452 7.23826 -10.431 7.30341 -40.6733 -0.175936 -10.0215 -0.165699 60.8809 TIMING: 4772000 CPU: 12555.7, 0.00258479/step Wall: 12555.7, 0.00258479/step, 3.75369 hours remaining, 210.941406 MB of memory in use. ENERGY: 4772000 689.7647 1866.3302 1858.7129 102.8226 -212938.9543 18093.0663 0.0000 0.0000 34554.7865 -155773.4710 299.1434 -190328.2576 -155673.0842 298.5962 -95.0167 -66.0040 561418.6556 3.3617 3.4210 LDB: ============= START OF LOAD BALANCING ============== 12559.9 LDB: ============== END OF LOAD BALANCING =============== 12559.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12559.9 LDB: ============= START OF LOAD BALANCING ============== 12560.1 LDB: Largest compute 5797 load 0.025597 is 21.3% of average load 0.120339 LDB: Average compute 0.001365 is 1.1% of average load 0.120339 LDB: TIME 12560.1 LOAD: AVG 0.120339 MAX 0.165899 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.953 MB LDB: TIME 12560.1 LOAD: AVG 0.120339 MAX 0.165899 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: TIME 12560.1 LOAD: AVG 0.120339 MAX 0.165899 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: ============== END OF LOAD BALANCING =============== 12560.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12560.1 PRESSURE: 4773000 -253.25 -68.4425 126.875 -68.4428 135.481 180.64 126.874 180.641 -167.946 GPRESSURE: 4773000 -230.539 -7.81022 88.6295 -137.467 179.089 182.723 94.8684 201.596 -135.701 PRESSAVG: 4773000 -4.57629 11.3389 -4.11803 11.3389 7.85257 4.33128 -4.11803 4.33127 8.70959 GPRESSAVG: 4773000 -4.12376 11.4594 -3.81617 11.4325 7.56671 4.66723 -4.4806 3.99149 8.76546 TIMING: 4773000 CPU: 12558.3, 0.00259539/step Wall: 12558.3, 0.00259539/step, 3.76836 hours remaining, 211.054688 MB of memory in use. ENERGY: 4773000 634.8276 1940.1538 1854.7973 102.5780 -212607.7000 17993.8456 0.0000 0.0000 34359.5852 -155721.9126 297.4536 -190081.4978 -155632.5144 299.9464 -95.2380 -62.3836 561908.2606 3.9953 4.0695 PRESSURE: 4774000 -24.4448 -13.4979 -79.2856 -13.4964 -256.883 -106.898 -79.2847 -106.898 24.5602 GPRESSURE: 4774000 -15.1548 22.5857 -56.0286 -84.709 -250.434 -39.1581 -130.263 -89.4416 108.675 PRESSAVG: 4774000 15.1432 16.593 7.08555 16.593 13.5681 -13.519 7.08556 -13.5189 2.67875 GPRESSAVG: 4774000 14.9188 16.9102 7.48699 16.3639 13.6343 -13.8718 6.99996 -13.4901 2.69666 TIMING: 4774000 CPU: 12560.9, 0.00257656/step Wall: 12560.9, 0.00257656/step, 3.7403 hours remaining, 211.515625 MB of memory in use. ENERGY: 4774000 659.8525 1880.0564 1858.0309 96.0733 -213026.7956 18126.3937 0.0000 0.0000 34725.7811 -155680.6078 300.6238 -190406.3888 -155586.0113 299.0631 -85.5892 -52.3046 562800.1811 10.4634 10.4166 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4775000 WRITING COORDINATES TO RESTART FILE AT STEP 4775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4775000 -211.584 4.04466 111.53 4.0461 -350.696 -41.2552 111.529 -41.2553 -18.2415 GPRESSURE: 4775000 -164.455 5.84249 156.469 11.3172 -319.697 -82.0548 27.6462 12.0146 9.17771 PRESSAVG: 4775000 9.41748 8.30956 -5.74245 8.30957 1.31339 -12.5944 -5.74242 -12.5944 -23.8804 GPRESSAVG: 4775000 9.70846 7.63286 -6.16249 8.79774 1.22355 -12.2075 -5.50261 -12.5309 -23.9199 TIMING: 4775000 CPU: 12563.5, 0.00258773/step Wall: 12563.5, 0.00258773/step, 3.7558 hours remaining, 211.515625 MB of memory in use. ENERGY: 4775000 655.1568 1938.1687 1845.8784 98.0677 -212183.9739 17809.2044 0.0000 0.0000 34418.7214 -155418.7763 297.9655 -189837.4977 -155327.5489 298.9519 -193.5070 -158.3247 562863.8944 -4.3832 -4.3293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4775000 PRESSURE: 4776000 -110.239 -8.99428 -154.62 -8.99348 87.2803 57.3069 -154.62 57.307 -95.1027 GPRESSURE: 4776000 -66.926 -59.7802 -154.528 68.0958 89.9601 30.0207 -220.2 -13.6651 -59.8328 PRESSAVG: 4776000 14.2531 -8.32301 -34.9761 -8.323 -3.8646 9.74084 -34.9761 9.74078 -11.7665 GPRESSAVG: 4776000 14.1959 -8.10149 -34.7154 -8.19542 -4.10936 9.32334 -35.1235 9.94937 -11.677 TIMING: 4776000 CPU: 12566.1, 0.0025818/step Wall: 12566.1, 0.0025818/step, 3.74648 hours remaining, 211.515625 MB of memory in use. ENERGY: 4776000 668.0147 1860.1219 1845.2859 116.4122 -212974.5883 18360.1187 0.0000 0.0000 34457.4991 -155667.1358 298.3012 -190124.6349 -155571.4286 299.5667 -39.3539 -12.2662 563588.0895 -0.4594 -0.5302 LDB: ============= START OF LOAD BALANCING ============== 12570.2 LDB: ============== END OF LOAD BALANCING =============== 12570.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12570.2 LDB: ============= START OF LOAD BALANCING ============== 12570.5 LDB: Largest compute 5797 load 0.026175 is 21.7% of average load 0.120368 LDB: Average compute 0.001365 is 1.1% of average load 0.120368 LDB: TIME 12570.5 LOAD: AVG 0.120368 MAX 0.165103 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.504 MB LDB: TIME 12570.5 LOAD: AVG 0.120368 MAX 0.165103 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: TIME 12570.5 LOAD: AVG 0.120368 MAX 0.165103 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12570.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12570.5 PRESSURE: 4777000 -286.798 220.999 194.908 220.998 -62.6324 44.1907 194.908 44.1901 -29.224 GPRESSURE: 4777000 -255.493 269.169 129.288 213.726 -48.6066 132.755 248.215 -3.18635 25.0816 PRESSAVG: 4777000 -26.6591 14.8044 -7.977 14.8043 13.222 -11.2063 -7.977 -11.2064 2.64962 GPRESSAVG: 4777000 -26.5722 15.2498 -8.51029 14.4265 13.3132 -10.8263 -7.98134 -11.405 2.5713 TIMING: 4777000 CPU: 12568.7, 0.00260476/step Wall: 12568.7, 0.00260476/step, 3.77908 hours remaining, 211.375000 MB of memory in use. ENERGY: 4777000 649.1691 1845.6037 1844.1610 104.4658 -212677.5416 18068.4553 0.0000 0.0000 34263.3781 -155902.3087 296.6207 -190165.6868 -155807.9328 299.0636 -126.2181 -93.0061 564163.7635 -3.5958 -3.5626 PRESSURE: 4778000 -223.44 102.745 113.751 102.746 180.845 -8.96696 113.75 -8.96633 -54.4705 GPRESSURE: 4778000 -154.21 184.109 75.482 137.317 148.877 -66.2379 107.409 -4.60965 20.4175 PRESSAVG: 4778000 20.5862 12.4131 35.9089 12.4131 -38.1923 -34.3344 35.9089 -34.3344 6.9971 GPRESSAVG: 4778000 20.3526 11.9127 35.7635 12.9675 -38.2873 -34.3802 36.2202 -33.884 7.06818 TIMING: 4778000 CPU: 12571.3, 0.00258384/step Wall: 12571.3, 0.00258384/step, 3.748 hours remaining, 211.445312 MB of memory in use. ENERGY: 4778000 623.4011 1929.9468 1859.1506 106.5990 -213040.8106 18113.3352 0.0000 0.0000 34499.0617 -155909.3162 298.6610 -190408.3779 -155816.8762 298.7228 -32.3552 5.0280 561439.3984 -3.5363 -3.6222 PRESSURE: 4779000 -122.305 108.321 -34.4286 108.32 28.6973 -130.702 -34.4287 -130.702 30.295 GPRESSURE: 4779000 -125.006 66.1625 80.1462 158.951 94.281 -111.036 -61.613 -72.3174 47.0849 PRESSAVG: 4779000 21.7801 -17.7478 23.5678 -17.7477 10.9651 9.03401 23.5678 9.03402 -28.2206 GPRESSAVG: 4779000 21.9015 -17.7629 23.9334 -17.6592 10.9494 8.87431 23.0781 9.0784 -28.132 TIMING: 4779000 CPU: 12573.9, 0.00259011/step Wall: 12573.9, 0.00259011/step, 3.75638 hours remaining, 211.445312 MB of memory in use. ENERGY: 4779000 622.6014 1892.7456 1841.5453 116.7640 -213172.6412 18303.6916 0.0000 0.0000 34460.2911 -155935.0022 298.3254 -190395.2933 -155834.9490 298.7681 -21.1042 5.4533 563040.5534 1.5082 1.5730 PRESSURE: 4780000 111.784 -52.8843 92.8609 -52.8844 186.842 67.5822 92.8626 67.5827 18.1673 GPRESSURE: 4780000 113.001 -42.0618 83.1868 3.07086 260.467 112.251 54.2514 82.0967 37.787 PRESSAVG: 4780000 23.2594 16.7617 28.6932 16.7617 16.8662 -4.58725 28.6932 -4.58723 -42.4382 GPRESSAVG: 4780000 23.3496 17 28.3118 16.3095 16.9618 -4.46018 28.9952 -4.56207 -42.4793 TIMING: 4780000 CPU: 12576.4, 0.00258901/step Wall: 12576.4, 0.00258901/step, 3.75407 hours remaining, 211.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4780000 634.9871 1878.9925 1849.3198 121.3414 -213242.2110 18257.4531 0.0000 0.0000 34790.6224 -155709.4947 301.1851 -190500.1171 -155615.5000 299.0324 105.5976 137.0852 561366.9096 -0.7709 -0.7226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4780000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4780000 WRITING COORDINATES TO RESTART FILE AT STEP 4780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12580.8 LDB: ============== END OF LOAD BALANCING =============== 12580.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12580.8 LDB: ============= START OF LOAD BALANCING ============== 12581.1 LDB: Largest compute 5797 load 0.025751 is 21.4% of average load 0.120307 LDB: Average compute 0.001358 is 1.1% of average load 0.120307 LDB: TIME 12581.1 LOAD: AVG 0.120307 MAX 0.165869 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.305 MB LDB: TIME 12581.1 LOAD: AVG 0.120307 MAX 0.165869 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: TIME 12581.1 LOAD: AVG 0.120307 MAX 0.165869 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: ============== END OF LOAD BALANCING =============== 12581.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12581.1 PRESSURE: 4781000 -56.7525 -79.8273 186.941 -79.8255 -44.422 33.2576 186.941 33.258 -143.869 GPRESSURE: 4781000 -58.2182 -139.17 193.997 77.3876 13.5891 103.212 118.472 -4.19146 -104.396 PRESSAVG: 4781000 -2.48942 18.3572 -9.77686 18.3572 22.6187 2.56321 -9.77683 2.56323 -19.91 GPRESSAVG: 4781000 -2.55544 18.1435 -9.4328 18.6045 22.7481 3.12943 -10.0869 2.41289 -19.9466 TIMING: 4781000 CPU: 12579.3, 0.00281265/step Wall: 12579.3, 0.00281265/step, 4.07757 hours remaining, 210.246094 MB of memory in use. ENERGY: 4781000 647.6804 1931.7602 1859.2582 113.3012 -212740.4054 18056.3669 0.0000 0.0000 34530.6207 -155601.4179 298.9342 -190132.0386 -155511.0260 299.0846 -81.6812 -49.6750 563572.6836 0.0731 0.0820 PRESSURE: 4782000 177.423 -14.6757 107.617 -14.6751 -61.3483 -102.548 107.617 -102.549 220.366 GPRESSURE: 4782000 215.805 5.47717 -38.5145 7.28079 -23.8206 -76.0416 191.603 -123.92 240.959 PRESSAVG: 4782000 -6.79323 -15.0072 -2.69357 -15.0072 17.7077 0.338843 -2.69357 0.33888 10.1173 GPRESSAVG: 4782000 -6.6095 -14.7524 -3.26256 -15.1772 17.4269 -0.314791 -2.42887 0.643643 10.2559 TIMING: 4782000 CPU: 12581.8, 0.0025841/step Wall: 12581.8, 0.0025841/step, 3.74551 hours remaining, 210.246094 MB of memory in use. ENERGY: 4782000 633.7650 1854.8722 1850.6892 99.3618 -212973.6908 18257.6632 0.0000 0.0000 34823.6329 -155453.7064 301.4709 -190277.3394 -155357.3534 300.3249 112.1469 144.3144 561597.4402 7.0106 7.0244 PRESSURE: 4783000 -108.932 4.32966 55.5251 4.33072 -0.937865 3.01304 55.5263 3.01162 -150.986 GPRESSURE: 4783000 -11.6975 -27.2145 77.4321 30.0468 -6.98194 46.2994 26.4653 2.41523 -139.667 PRESSAVG: 4783000 30.0469 29.4873 11.7503 29.4873 -35.1865 13.7334 11.7503 13.7335 20.283 GPRESSAVG: 4783000 30.1669 29.3085 12.019 29.4259 -35.4882 13.6374 12.0191 13.5115 20.3837 TIMING: 4783000 CPU: 12584.4, 0.0025886/step Wall: 12584.4, 0.0025886/step, 3.75131 hours remaining, 210.246094 MB of memory in use. ENERGY: 4783000 672.7989 1848.5422 1845.3937 107.3602 -212786.4531 18154.7564 0.0000 0.0000 34735.2101 -155422.3916 300.7054 -190157.6017 -155328.3280 299.6843 -86.9521 -52.7822 563085.3487 5.0478 5.0208 PRESSURE: 4784000 -121.32 35.7919 77.6823 35.7921 -57.4531 -36.2608 77.6833 -36.261 -238.375 GPRESSURE: 4784000 -91.6492 49.5323 90.4201 38.7675 -15.0208 -24.3269 97.5286 -17.2667 -201.578 PRESSAVG: 4784000 -15.3421 13.7165 5.95426 13.7165 -3.04863 -6.34996 5.95424 -6.34994 9.49861 GPRESSAVG: 4784000 -15.5817 13.8005 5.98195 13.6887 -2.77287 -5.87385 5.89133 -6.85366 9.15121 TIMING: 4784000 CPU: 12587, 0.00258958/step Wall: 12587, 0.00258958/step, 3.75202 hours remaining, 210.246094 MB of memory in use. ENERGY: 4784000 665.6431 1920.9570 1860.6959 120.0692 -212925.8538 18028.2017 0.0000 0.0000 34437.6972 -155892.5896 298.1298 -190330.2868 -155804.2226 298.8126 -139.0496 -102.7494 562031.0504 -2.9640 -3.0678 LDB: ============= START OF LOAD BALANCING ============== 12591.2 LDB: ============== END OF LOAD BALANCING =============== 12591.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12591.2 LDB: ============= START OF LOAD BALANCING ============== 12591.4 LDB: Largest compute 5797 load 0.025249 is 21.0% of average load 0.120421 LDB: Average compute 0.001365 is 1.1% of average load 0.120421 LDB: TIME 12591.4 LOAD: AVG 0.120421 MAX 0.165486 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 12591.4 LOAD: AVG 0.120421 MAX 0.165486 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.32 MB LDB: TIME 12591.4 LOAD: AVG 0.120421 MAX 0.165486 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.32 MB LDB: ============== END OF LOAD BALANCING =============== 12591.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12591.4 PRESSURE: 4785000 -77.5023 59.8675 34.7512 59.8668 107.139 -30.4665 34.7495 -30.4659 -366.709 GPRESSURE: 4785000 -94.8074 100.103 -4.2691 12.474 171.169 -105.495 13.2181 -39.6958 -314.141 PRESSAVG: 4785000 31.9316 11.4246 -2.40227 11.4246 13.8627 -21.9189 -2.40226 -21.9189 -35.4199 GPRESSAVG: 4785000 31.9708 11.4514 -2.20172 11.118 14.0622 -21.6733 -2.109 -21.7924 -35.4524 TIMING: 4785000 CPU: 12589.6, 0.00261674/step Wall: 12589.6, 0.00261674/step, 3.79063 hours remaining, 211.269531 MB of memory in use. ENERGY: 4785000 656.2300 1861.1118 1848.5291 113.0578 -213073.5480 18157.8268 0.0000 0.0000 34534.9594 -155901.8331 298.9718 -190436.7925 -155814.8399 298.2422 -112.3577 -79.2598 562299.7437 3.4582 3.5268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4785000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4785000 WRITING COORDINATES TO RESTART FILE AT STEP 4785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4786000 -56.7256 -157.364 -31.2002 -157.364 -192.08 -55.0207 -31.201 -55.0209 -178.829 GPRESSURE: 4786000 -33.5133 -184.967 -155.578 -150.898 -168.404 -47.2165 19.0524 4.56642 -109.56 PRESSAVG: 4786000 37.3941 9.21191 -30.9258 9.21191 -7.12631 -7.12512 -30.9258 -7.1251 -15.9353 GPRESSAVG: 4786000 37.0794 8.74036 -30.7358 9.53626 -7.23509 -7.50702 -31.4627 -6.93768 -15.5478 TIMING: 4786000 CPU: 12592.3, 0.00263976/step Wall: 12592.3, 0.00263976/step, 3.82326 hours remaining, 211.472656 MB of memory in use. ENERGY: 4786000 670.3122 1855.9626 1846.5146 113.4899 -213038.9956 18079.7689 0.0000 0.0000 34460.7627 -156012.1848 298.3295 -190472.9475 -155922.2632 298.5024 -142.5447 -103.8261 563707.3907 4.7775 4.7655 PRESSURE: 4787000 -23.712 -99.9551 -163.942 -99.9543 39.8819 -150.601 -163.943 -150.6 -5.34188 GPRESSURE: 4787000 -22.1377 -135.729 -160.769 -7.35948 167.824 -96.2619 -116.186 -218.157 -29.8317 PRESSAVG: 4787000 -24.5943 -5.11366 -34.9234 -5.11365 13.9131 30.3362 -34.9234 30.3362 -12.3384 GPRESSAVG: 4787000 -24.5968 -5.42973 -35.0494 -4.69087 14.0761 30.5796 -34.7919 30.3474 -12.7196 TIMING: 4787000 CPU: 12594.9, 0.00259295/step Wall: 12594.9, 0.00259295/step, 3.75474 hours remaining, 211.730469 MB of memory in use. ENERGY: 4787000 644.4297 1878.6834 1856.0782 106.2842 -213748.4419 18470.6251 0.0000 0.0000 34581.3157 -156211.0256 299.3731 -190792.3413 -156126.4172 298.1397 3.6093 38.6183 561884.4941 -7.6732 -7.7468 PRESSURE: 4788000 76.9882 115.765 -22.9871 115.765 -191.924 -27.742 -22.986 -27.7419 -21.1018 GPRESSURE: 4788000 129.784 81.1973 21.7398 186.155 -116.538 -21.6684 -33.0035 -40.9698 -37.5884 PRESSAVG: 4788000 31.3533 5.29895 19.3112 5.29897 -22.3201 -10.738 19.3112 -10.738 5.76459 GPRESSAVG: 4788000 31.4919 5.61459 19.1325 4.8762 -22.6188 -10.7437 19.7825 -11.0236 5.87476 TIMING: 4788000 CPU: 12597.5, 0.00259054/step Wall: 12597.5, 0.00259054/step, 3.75053 hours remaining, 211.730469 MB of memory in use. ENERGY: 4788000 658.6663 1896.3160 1831.7792 117.7129 -213018.5767 18200.7158 0.0000 0.0000 34384.0810 -155929.3055 297.6656 -190313.3865 -155840.7359 298.3815 -45.3459 -8.1141 563222.9010 4.9326 4.9159 LDB: ============= START OF LOAD BALANCING ============== 12601.6 LDB: ============== END OF LOAD BALANCING =============== 12601.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12601.6 LDB: ============= START OF LOAD BALANCING ============== 12601.9 LDB: Largest compute 5797 load 0.025176 is 20.9% of average load 0.120247 LDB: Average compute 0.001359 is 1.1% of average load 0.120247 LDB: TIME 12601.9 LOAD: AVG 0.120247 MAX 0.166543 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 12601.9 LOAD: AVG 0.120247 MAX 0.166543 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: TIME 12601.9 LOAD: AVG 0.120247 MAX 0.166543 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12601.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12601.9 PRESSURE: 4789000 114.965 78.922 175.863 78.9217 -170.64 -68.6391 175.863 -68.6389 84.0498 GPRESSURE: 4789000 148.376 92.2904 139.651 84.2042 -68.8172 -89.9141 201.239 -46.3077 64.2053 PRESSAVG: 4789000 -19.1687 5.68807 3.60046 5.6881 12.0622 -0.2337 3.60049 -0.233729 -6.24318 GPRESSAVG: 4789000 -19.0582 5.74933 3.46941 5.82515 12.1815 -0.268348 3.37524 -0.000658264 -6.58136 TIMING: 4789000 CPU: 12600.1, 0.00259438/step Wall: 12600.1, 0.00259438/step, 3.75537 hours remaining, 212.039062 MB of memory in use. ENERGY: 4789000 610.7742 1858.4034 1857.7233 102.6388 -212693.3915 18104.6598 0.0000 0.0000 34650.2792 -155508.9127 299.9701 -190159.1919 -155406.4299 299.2450 9.4581 47.9213 563032.4023 -4.4499 -4.4860 PRESSURE: 4790000 -17.5047 -88.5319 -9.85414 -88.5324 -181.772 132.279 -9.85417 132.28 -234.145 GPRESSURE: 4790000 24.7377 -109.833 80.7076 -121.129 -140.002 146.081 -28.7431 224.538 -215.073 PRESSAVG: 4790000 22.9114 -18.3465 12.1724 -18.3465 5.8463 14.6992 12.1725 14.6992 -36.7848 GPRESSAVG: 4790000 22.6864 -18.2021 12.5247 -18.1339 5.59242 14.6672 12.2852 14.8622 -36.4293 TIMING: 4790000 CPU: 12602.6, 0.00258677/step Wall: 12602.6, 0.00258677/step, 3.74363 hours remaining, 212.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4790000 633.4458 1851.7761 1853.0712 114.1274 -212454.1884 17921.1108 0.0000 0.0000 34662.7231 -155417.9338 300.0779 -190080.6570 -155317.6533 300.0628 -144.4738 -110.1122 563399.4814 -2.6757 -2.7169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4790000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4790000 WRITING COORDINATES TO RESTART FILE AT STEP 4790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4791000 -154.082 -189.962 106.614 -189.962 -443.775 -154.929 106.614 -154.928 -270.563 GPRESSURE: 4791000 -112.225 -73.9068 51.7042 -227.687 -456.53 -160.02 74.6685 -154.556 -204.705 PRESSAVG: 4791000 15.3346 22.236 -0.15507 22.236 -9.43639 7.43239 -0.155013 7.43236 10.4465 GPRESSAVG: 4791000 15.5673 22.2644 -0.264449 22.2003 -9.35402 7.44018 -0.161098 7.25257 10.3334 TIMING: 4791000 CPU: 12605.2, 0.0025998/step Wall: 12605.2, 0.0025998/step, 3.76177 hours remaining, 212.109375 MB of memory in use. ENERGY: 4791000 647.5233 1871.9369 1835.1391 106.0560 -212351.9342 17715.0901 0.0000 0.0000 34765.1251 -155411.0638 300.9644 -190176.1889 -155320.8292 299.7902 -289.4732 -257.8199 562923.4168 5.4483 5.5156 PRESSURE: 4792000 158.27 88.2366 47.093 88.2361 -249.274 -105.612 47.0934 -105.611 -222.111 GPRESSURE: 4792000 193.698 11.7097 53.4909 110.488 -172.727 -155.359 23.217 -74.9553 -244.562 PRESSAVG: 4792000 17.8588 18.6514 -4.5522 18.6514 5.12028 12.4633 -4.5522 12.4633 -28.0293 GPRESSAVG: 4792000 17.6708 18.6329 -4.42795 18.683 5.24178 12.2626 -4.63098 12.7131 -28.1042 TIMING: 4792000 CPU: 12607.8, 0.0025837/step Wall: 12607.8, 0.0025837/step, 3.73775 hours remaining, 212.109375 MB of memory in use. ENERGY: 4792000 644.3835 1875.3993 1829.2963 96.0246 -212583.3445 18038.7649 0.0000 0.0000 34534.9484 -155564.5275 298.9717 -190099.4759 -155477.2558 299.6213 -104.3716 -74.5302 562063.8621 -1.6834 -1.7305 LDB: ============= START OF LOAD BALANCING ============== 12612 LDB: ============== END OF LOAD BALANCING =============== 12612 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12612 LDB: ============= START OF LOAD BALANCING ============== 12612.2 LDB: Largest compute 5797 load 0.025772 is 21.4% of average load 0.120347 LDB: Average compute 0.001362 is 1.1% of average load 0.120347 LDB: TIME 12612.2 LOAD: AVG 0.120347 MAX 0.168009 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 12612.2 LOAD: AVG 0.120347 MAX 0.168009 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 12612.2 LOAD: AVG 0.120347 MAX 0.168009 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12612.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12612.2 PRESSURE: 4793000 40.9593 -123.162 -52.8858 -123.163 36.2283 -4.05233 -52.8867 -4.05065 -5.99839 GPRESSURE: 4793000 95.7821 -43.6732 -107.337 -214.479 29.4428 87.4807 18.2263 -31.1842 45.5547 PRESSAVG: 4793000 -7.68339 9.85026 -22.0699 9.85023 10.6982 12.3206 -22.0699 12.3206 17.5492 GPRESSAVG: 4793000 -7.57776 9.63564 -22.4933 10.3087 10.6097 12.7938 -21.9203 12.0928 17.5918 TIMING: 4793000 CPU: 12610.4, 0.00260564/step Wall: 12610.4, 0.00260564/step, 3.76876 hours remaining, 211.125000 MB of memory in use. ENERGY: 4793000 651.2686 1844.1066 1831.8896 98.1981 -212600.8925 18192.4525 0.0000 0.0000 34565.5475 -155417.4295 299.2366 -189982.9770 -155319.1646 299.9865 23.7298 56.9265 563389.9610 6.8547 6.8746 PRESSURE: 4794000 -20.6687 128.654 184.752 128.655 -95.0224 -82.0397 184.752 -82.0373 -165.808 GPRESSURE: 4794000 43.1854 167.339 129.698 106.828 -79.0772 -53.1771 145.404 -92.8339 -136.296 PRESSAVG: 4794000 6.73918 -13.9921 0.547353 -13.9922 -24.975 -22.1773 0.547329 -22.1773 3.69748 GPRESSAVG: 4794000 7.02592 -13.5041 0.723072 -14.5996 -25.0081 -22.5264 0.113975 -22.2727 3.44558 TIMING: 4794000 CPU: 12613, 0.00258477/step Wall: 12613, 0.00258477/step, 3.73786 hours remaining, 211.324219 MB of memory in use. ENERGY: 4794000 628.7332 1916.2755 1838.8791 115.0107 -213050.9486 18107.8446 0.0000 0.0000 34868.9398 -155575.2656 301.8631 -190444.2054 -155479.1913 299.5516 -93.8331 -57.3960 561719.7781 -4.8461 -4.8455 PRESSURE: 4795000 86.2539 12.3787 -103.066 12.3795 278.201 -18.4367 -103.066 -18.4387 -228.551 GPRESSURE: 4795000 118.901 -129.88 -143.246 61.8346 276.313 11.3983 5.16948 -42.2891 -155.665 PRESSAVG: 4795000 6.65492 -6.72181 -5.09264 -6.72177 -20.4689 -11.1696 -5.09264 -11.1696 18.0617 GPRESSAVG: 4795000 6.65855 -6.63391 -5.06733 -6.59712 -20.4331 -10.6277 -4.63516 -11.4655 18.1727 TIMING: 4795000 CPU: 12615.6, 0.00258441/step Wall: 12615.6, 0.00258441/step, 3.73663 hours remaining, 211.324219 MB of memory in use. ENERGY: 4795000 656.2445 1887.2701 1846.4778 107.5281 -213086.4284 18285.1285 0.0000 0.0000 34378.3526 -155925.4268 297.6160 -190303.7794 -155827.7722 299.1287 45.3013 79.8498 561839.7521 1.4159 1.4661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4795000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4795000 WRITING COORDINATES TO RESTART FILE AT STEP 4795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4796000 -66.4735 -6.53389 -143.465 -6.53374 125.71 3.25723 -143.465 3.25752 323.538 GPRESSURE: 4796000 4.43395 57.9979 -167.378 -28.9403 168.737 44.876 -99.4442 -37.8934 289.102 PRESSAVG: 4796000 -27.3701 15.5876 -15.2777 15.5876 -12.25 -17.2549 -15.2777 -17.2549 38.8517 GPRESSAVG: 4796000 -27.3789 15.6341 -15.6983 15.5664 -11.8961 -17.5074 -14.9777 -17.0555 38.7092 TIMING: 4796000 CPU: 12618.2, 0.00264292/step Wall: 12618.2, 0.00264292/step, 3.82049 hours remaining, 211.324219 MB of memory in use. ENERGY: 4796000 668.3910 1898.6679 1828.5964 103.1628 -212743.1561 18208.5546 0.0000 0.0000 34492.5241 -155543.2593 298.6044 -190035.7833 -155455.4137 299.4580 127.5914 154.0911 559542.7676 -0.2562 -0.1886 LDB: ============= START OF LOAD BALANCING ============== 12622.4 LDB: ============== END OF LOAD BALANCING =============== 12622.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12622.4 LDB: ============= START OF LOAD BALANCING ============== 12622.6 LDB: Largest compute 5797 load 0.026259 is 21.8% of average load 0.120353 LDB: Average compute 0.001364 is 1.1% of average load 0.120353 LDB: TIME 12622.7 LOAD: AVG 0.120353 MAX 0.167459 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 12622.7 LOAD: AVG 0.120353 MAX 0.167459 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 12622.7 LOAD: AVG 0.120353 MAX 0.167459 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: ============== END OF LOAD BALANCING =============== 12622.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12622.7 PRESSURE: 4797000 -29.295 203.679 -69.2984 203.678 -145.394 -165.79 -69.2984 -165.791 375.941 GPRESSURE: 4797000 11.5086 172.511 -68.5288 150.851 -72.0519 -104.89 -86.8738 -214.948 364.671 PRESSAVG: 4797000 -4.47054 12.6574 18.8287 12.6574 -4.19272 -8.4656 18.8287 -8.46565 14.2461 GPRESSAVG: 4797000 -4.2024 12.5506 19.3008 12.725 -4.40499 -8.33491 18.6456 -8.7009 14.1587 TIMING: 4797000 CPU: 12620.8, 0.00260395/step Wall: 12620.8, 0.00260395/step, 3.76343 hours remaining, 211.781250 MB of memory in use. ENERGY: 4797000 635.6331 1896.1387 1873.9604 113.4445 -212988.9656 18226.2813 0.0000 0.0000 34578.8680 -155664.6396 299.3519 -190243.5076 -155563.9231 299.2812 67.0841 101.3760 563392.9074 1.8609 1.8504 PRESSURE: 4798000 159.594 -16.5366 -120.483 -16.536 26.3992 45.119 -120.482 45.1191 41.3036 GPRESSURE: 4798000 202.375 8.22694 -71.2138 10.959 62.0527 83.1032 -141.206 33.5058 66.4713 PRESSAVG: 4798000 -4.89227 6.41473 4.67787 6.41474 -24.1359 -2.15283 4.67786 -2.15282 14.843 GPRESSAVG: 4798000 -4.77454 6.4091 4.76265 6.78935 -24.1862 -2.82118 4.33985 -1.76155 14.9661 TIMING: 4798000 CPU: 12623.4, 0.00258108/step Wall: 12623.4, 0.00258108/step, 3.72966 hours remaining, 211.980469 MB of memory in use. ENERGY: 4798000 624.8946 1894.0094 1825.3443 116.0008 -213533.8292 18516.3894 0.0000 0.0000 34501.5832 -156055.6075 298.6829 -190557.1907 -155953.1032 298.6643 75.7655 110.2998 562763.3724 -4.7284 -4.6649 PRESSURE: 4799000 56.733 -77.8787 24.2029 -77.8792 200.195 -75.8115 24.2029 -75.8139 -168.373 GPRESSURE: 4799000 71.1862 -52.0622 -30.3032 -68.3317 232.926 -90.5826 86.9708 -8.20945 -125.702 PRESSAVG: 4799000 19.0282 -5.25703 22.3542 -5.25702 -24.4567 -27.9507 22.3542 -27.9507 11.9746 GPRESSAVG: 4799000 18.6766 -5.26102 22.4618 -5.13846 -24.2245 -27.2659 22.7149 -27.8739 11.9158 TIMING: 4799000 CPU: 12626, 0.00258028/step Wall: 12626, 0.00258028/step, 3.72779 hours remaining, 211.980469 MB of memory in use. ENERGY: 4799000 635.5873 1863.3354 1848.3117 109.4481 -213279.4342 18431.0519 0.0000 0.0000 34590.9931 -155800.7067 299.4569 -190391.6998 -155713.5192 298.4160 29.5185 59.4699 563126.7396 2.1820 2.1226 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4800000 WRITING COORDINATES TO RESTART FILE AT STEP 4800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4800000 -205.977 -150.889 147.395 -150.891 -7.4011 -163.315 147.394 -163.315 -281.161 GPRESSURE: 4800000 -178.972 -88.7284 228.158 -110.551 18.6441 -145.211 171.193 -110.743 -228.581 PRESSAVG: 4800000 -23.3983 8.68909 26.0257 8.68913 34.1572 -9.83611 26.0258 -9.83612 -0.770386 GPRESSAVG: 4800000 -23.347 8.79249 25.5256 7.9403 33.9176 -10.3175 26.1348 -10.05 -0.794058 TIMING: 4800000 CPU: 12628.6, 0.0026197/step Wall: 12628.6, 0.0026197/step, 3.78401 hours remaining, 211.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800000 636.8851 1861.7518 1834.6473 106.2001 -212952.8933 17952.4756 0.0000 0.0000 34566.9389 -155993.9946 299.2486 -190560.9335 -155894.7332 298.8805 -164.8463 -129.6361 561881.8626 3.3295 3.2588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800000 WRITING VELOCITIES TO RESTART FILE AT STEP 4800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12632.8 LDB: ============== END OF LOAD BALANCING =============== 12632.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12632.8 LDB: ============= START OF LOAD BALANCING ============== 12633 LDB: Largest compute 5797 load 0.026036 is 21.6% of average load 0.120302 LDB: Average compute 0.001357 is 1.1% of average load 0.120302 LDB: TIME 12633 LOAD: AVG 0.120302 MAX 0.168126 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.496 MB LDB: TIME 12633 LOAD: AVG 0.120302 MAX 0.168126 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: TIME 12633 LOAD: AVG 0.120302 MAX 0.168126 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: ============== END OF LOAD BALANCING =============== 12633 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12633 PRESSURE: 4801000 153.456 -82.0324 -123.69 -82.0335 94.3899 -54.6224 -123.689 -54.6235 -6.30989 GPRESSURE: 4801000 230.761 -74.9561 -173.862 -23.1673 49.4643 -82.1255 -39.6903 4.88261 46.5764 PRESSAVG: 4801000 -55.4495 -6.93089 2.74062 -6.93088 56.2676 -9.12476 2.74061 -9.1248 -12.5668 GPRESSAVG: 4801000 -55.6482 -7.30299 2.58726 -6.38895 56.2292 -9.27068 2.47827 -9.3895 -12.4543 TIMING: 4801000 CPU: 12631.2, 0.00261131/step Wall: 12631.2, 0.00261131/step, 3.77117 hours remaining, 211.394531 MB of memory in use. ENERGY: 4801000 644.9452 1873.6011 1845.8537 105.3824 -213369.3419 18356.2618 0.0000 0.0000 34473.8880 -156069.4097 298.4431 -190543.2977 -155971.5692 297.7729 80.5120 108.9341 561134.7900 -3.9163 -3.9578 PRESSURE: 4802000 -16.5372 -2.86054 115.548 -2.86192 -82.7363 -142.14 115.548 -142.14 -446.564 GPRESSURE: 4802000 33.408 53.7128 165.109 26.9613 -77.3458 -128.877 137.093 -173.808 -393.615 PRESSAVG: 4802000 -36.8125 -7.56288 25.6963 -7.56287 41.8608 0.358697 25.6963 0.358693 -18.0258 GPRESSAVG: 4802000 -36.672 -6.96026 25.9848 -7.93747 41.9449 0.45764 25.5674 0.562253 -18.1316 TIMING: 4802000 CPU: 12633.8, 0.00258813/step Wall: 12633.8, 0.00258813/step, 3.73697 hours remaining, 211.394531 MB of memory in use. ENERGY: 4802000 710.7711 1835.6983 1854.6256 104.8051 -213071.1144 18142.4146 0.0000 0.0000 34277.1337 -156145.6660 296.7398 -190422.7997 -156049.8201 297.5992 -181.9457 -145.8510 562246.4477 -4.3258 -4.2862 PRESSURE: 4803000 1.39548 165.368 -48.4823 165.368 89.7341 63.8802 -48.4828 63.8808 31.2006 GPRESSURE: 4803000 87.958 248.884 -33.0517 80.3498 52.2395 12.3905 -75.1551 196.46 74.6684 PRESSAVG: 4803000 -19.7676 19.5663 -25.6673 19.5663 36.7652 19.7324 -25.6673 19.7324 -22.6774 GPRESSAVG: 4803000 -20.0943 19.4213 -25.7818 19.3932 36.7111 19.5893 -25.7315 19.4821 -22.4838 TIMING: 4803000 CPU: 12636.4, 0.00259004/step Wall: 12636.4, 0.00259004/step, 3.73901 hours remaining, 211.394531 MB of memory in use. ENERGY: 4803000 651.7363 1788.5108 1845.6970 104.1482 -212680.9832 18141.6492 0.0000 0.0000 34399.7163 -155749.5255 297.8010 -190149.2417 -155660.4432 298.3136 40.7767 71.6220 561233.4450 -1.8933 -1.9557 PRESSURE: 4804000 -265.964 37.8076 -92.3183 37.8088 159.705 23.537 -92.3181 23.5364 201.821 GPRESSURE: 4804000 -247.689 66.2554 -126.123 37.3684 219.421 12.4813 -59.1758 68.8601 229.391 PRESSAVG: 4804000 -45.1756 28.3499 20.0902 28.3499 -7.44006 3.23504 20.0902 3.23504 57.7397 GPRESSAVG: 4804000 -45.1509 28.1097 20.5526 28.9704 -7.18064 3.70488 20.0455 3.42235 57.4098 TIMING: 4804000 CPU: 12639, 0.00259881/step Wall: 12639, 0.00259881/step, 3.75095 hours remaining, 211.394531 MB of memory in use. ENERGY: 4804000 598.7859 1885.8533 1844.9016 118.6267 -212870.1485 18235.4857 0.0000 0.0000 34399.6894 -155786.8059 297.8008 -190186.4952 -155702.1690 299.2088 31.8538 67.0410 561724.1120 1.7080 1.6928 LDB: ============= START OF LOAD BALANCING ============== 12643.2 LDB: ============== END OF LOAD BALANCING =============== 12643.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12643.2 LDB: ============= START OF LOAD BALANCING ============== 12643.4 LDB: Largest compute 5797 load 0.024020 is 20.0% of average load 0.120386 LDB: Average compute 0.001360 is 1.1% of average load 0.120386 LDB: TIME 12643.4 LOAD: AVG 0.120386 MAX 0.163116 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 12643.4 LOAD: AVG 0.120386 MAX 0.163116 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.559 MB LDB: TIME 12643.4 LOAD: AVG 0.120386 MAX 0.163116 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.559 MB LDB: ============== END OF LOAD BALANCING =============== 12643.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12643.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4805000 WRITING COORDINATES TO RESTART FILE AT STEP 4805000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4805000 67.675 110.553 96.6148 110.552 -18.031 -46.0533 96.6145 -46.055 161.29 GPRESSURE: 4805000 163.842 50.5883 53.7638 134.275 -23.6406 -34.9961 76.8817 27.0132 166.085 PRESSAVG: 4805000 -8.79686 21.3272 51.1728 21.3272 -3.1572 -0.704053 51.1727 -0.704041 17.5762 GPRESSAVG: 4805000 -8.66547 21.5664 50.6408 20.9569 -3.33004 -0.849257 51.2715 -0.602576 17.8334 TIMING: 4805000 CPU: 12641.7, 0.00264938/step Wall: 12641.7, 0.00264938/step, 3.8232 hours remaining, 210.558594 MB of memory in use. ENERGY: 4805000 604.5291 1886.1306 1875.1272 100.9201 -212709.4449 18147.8784 0.0000 0.0000 34524.0766 -155570.7829 298.8776 -190094.8595 -155468.5162 299.2210 70.3115 102.0953 562289.5882 1.8740 1.9460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4805000 WRITING VELOCITIES TO RESTART FILE AT STEP 4805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4806000 -186.052 -129.033 -47.5485 -129.033 -53.9193 74.9014 -47.5477 74.9026 -125.841 GPRESSURE: 4806000 -177.12 -50.6379 -56.9744 -207.39 -7.37534 119.899 -41.9843 116.369 -86.3142 PRESSAVG: 4806000 -16.7586 -53.3273 -26.2076 -53.3273 25.1359 34.4702 -26.2076 34.4701 -20.0562 GPRESSAVG: 4806000 -17.0679 -53.5854 -25.7911 -53.3532 25.1621 34.5994 -26.2567 34.3844 -19.8057 TIMING: 4806000 CPU: 12644.3, 0.00259775/step Wall: 12644.3, 0.00259775/step, 3.74797 hours remaining, 210.558594 MB of memory in use. ENERGY: 4806000 627.3149 1877.8114 1846.1556 116.6388 -212847.4463 18109.3738 0.0000 0.0000 34522.5384 -155747.6135 298.8643 -190270.1519 -155652.3481 299.2955 -121.9375 -90.2698 563974.3742 -3.8930 -3.9039 PRESSURE: 4807000 200.334 49.2673 -284.276 49.2672 -2.30378 -64.0365 -284.277 -64.0391 -31.3425 GPRESSURE: 4807000 250.929 -1.37342 -241.877 112.938 63.6927 -23.7096 -284.343 -111.388 -52.4755 PRESSAVG: 4807000 -0.608325 -6.73747 -21.6995 -6.73745 -17.0535 -17.8069 -21.6995 -17.8069 24.6215 GPRESSAVG: 4807000 -0.650645 -6.64177 -21.8302 -6.88454 -17.0147 -17.7609 -21.9928 -18.2805 24.6706 TIMING: 4807000 CPU: 12646.9, 0.00259223/step Wall: 12646.9, 0.00259223/step, 3.73929 hours remaining, 210.558594 MB of memory in use. ENERGY: 4807000 646.3142 1896.6521 1855.0436 106.6167 -212706.2714 18226.9924 0.0000 0.0000 34589.2231 -155385.4293 299.4416 -189974.6524 -155293.0139 300.0870 55.5626 87.3821 562446.1241 2.3199 2.3351 PRESSURE: 4808000 -155.508 156.282 118.016 156.282 -38.1096 116.799 118.018 116.797 -189.359 GPRESSURE: 4808000 -102.024 76.8738 195.239 109.398 5.77518 32.3769 138.58 199.464 -186.239 PRESSAVG: 4808000 14.8736 6.23956 -0.979373 6.23959 -41.4732 20.457 -0.979365 20.4569 21.8411 GPRESSAVG: 4808000 15.1053 6.42199 -0.770454 5.76653 -41.299 20.0736 -1.05088 20.8156 21.4701 TIMING: 4808000 CPU: 12649.4, 0.00258862/step Wall: 12649.4, 0.00258862/step, 3.73336 hours remaining, 210.558594 MB of memory in use. ENERGY: 4808000 633.4591 1916.3296 1853.8666 92.6147 -212453.9251 17993.5114 0.0000 0.0000 34739.1116 -155225.0322 300.7392 -189964.1438 -155136.0547 300.4250 -127.6590 -94.1626 562955.1236 -1.5862 -1.5745 LDB: ============= START OF LOAD BALANCING ============== 12653.6 LDB: ============== END OF LOAD BALANCING =============== 12653.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12653.6 LDB: ============= START OF LOAD BALANCING ============== 12653.8 LDB: Largest compute 5797 load 0.025915 is 21.5% of average load 0.120325 LDB: Average compute 0.001354 is 1.1% of average load 0.120325 LDB: TIME 12653.8 LOAD: AVG 0.120325 MAX 0.165139 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 12653.9 LOAD: AVG 0.120325 MAX 0.165139 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: TIME 12653.9 LOAD: AVG 0.120325 MAX 0.165139 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: ============== END OF LOAD BALANCING =============== 12653.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12653.9 PRESSURE: 4809000 183.607 -65.7897 -83.5932 -65.7898 -126.262 191.867 -83.5939 191.866 306.917 GPRESSURE: 4809000 243.469 -75.97 -90.8787 -59.9096 -64.6146 221.674 -92.4487 151.318 291.231 PRESSAVG: 4809000 -1.7667 -5.02654 8.80273 -5.02657 -39.3018 8.32836 8.80271 8.32833 43.5769 GPRESSAVG: 4809000 -1.9204 -5.3635 8.46939 -4.43619 -39.5249 8.52109 8.85816 8.32808 43.7251 TIMING: 4809000 CPU: 12652, 0.00260217/step Wall: 12652, 0.00260217/step, 3.75218 hours remaining, 212.421875 MB of memory in use. ENERGY: 4809000 670.3822 1896.6731 1852.0289 113.9758 -212811.5446 18299.1222 0.0000 0.0000 34723.1784 -155256.1840 300.6012 -189979.3624 -155161.7488 300.9439 121.4208 156.6950 562266.3116 0.8361 0.7599 PRESSURE: 4810000 -291.95 -153.727 -17.1599 -153.727 -347.049 50.2242 -17.1594 50.2248 -243.438 GPRESSURE: 4810000 -240.861 -121.231 -99.8497 -236.419 -304.391 97.2485 30.4783 20.9314 -232.322 PRESSAVG: 4810000 4.96377 -21.8808 14.2617 -21.8809 13.876 -6.0402 14.2618 -6.04019 -11.0168 GPRESSAVG: 4810000 4.97265 -21.3983 14.4863 -22.1165 14.0162 -6.28458 14.0992 -5.8173 -10.9082 TIMING: 4810000 CPU: 12654.6, 0.00259024/step Wall: 12654.6, 0.00259024/step, 3.73426 hours remaining, 212.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4810000 687.7437 1853.4057 1844.2986 102.1527 -212085.1971 17630.9013 0.0000 0.0000 34811.7412 -155154.9540 301.3679 -189966.6952 -155051.3836 300.6316 -294.1459 -259.1913 563806.6349 2.6077 2.6936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4810000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4810000 WRITING COORDINATES TO RESTART FILE AT STEP 4810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4811000 -27.5378 50.7626 -31.4898 50.7648 -133.788 -5.88765 -31.4905 -5.88717 -4.26128 GPRESSURE: 4811000 0.665643 82.393 -46.6404 -29.1001 -102.953 38.2775 -61.2885 -16.8972 29.6545 PRESSAVG: 4811000 26.5312 8.92973 0.205278 8.92975 -24.9776 11.9449 0.205231 11.9449 5.4627 GPRESSAVG: 4811000 27.0437 8.84156 0.182341 9.42644 -25.1028 11.4569 0.178467 11.9694 5.37543 TIMING: 4811000 CPU: 12657.3, 0.00263449/step Wall: 12657.3, 0.00263449/step, 3.79733 hours remaining, 212.625000 MB of memory in use. ENERGY: 4811000 635.8292 1906.8879 1859.1959 109.6965 -212735.2492 17994.2007 0.0000 0.0000 34796.6118 -155432.8274 301.2369 -190229.4391 -155328.8469 300.1846 -55.1956 -24.2109 560817.3836 2.3388 2.4388 PRESSURE: 4812000 -58.867 109.247 -85.9623 109.247 -245.648 52.7971 -85.9618 52.7974 224.246 GPRESSURE: 4812000 -57.894 103.955 5.34656 50.5528 -155.215 130.134 -161.349 11.735 237.615 PRESSAVG: 4812000 -1.06559 18.6514 -8.04871 18.6514 4.45153 -15.5517 -8.04875 -15.5516 -8.25261 GPRESSAVG: 4812000 -1.25467 18.3658 -8.12295 18.2573 4.73386 -15.5477 -7.9077 -15.556 -8.37063 TIMING: 4812000 CPU: 12659.9, 0.00258764/step Wall: 12659.9, 0.00258764/step, 3.72907 hours remaining, 212.625000 MB of memory in use. ENERGY: 4812000 634.5284 1906.1154 1851.2510 102.9134 -212916.0015 18285.3947 0.0000 0.0000 34639.2496 -155496.5488 299.8746 -190135.7985 -155398.7868 299.8646 -26.7563 8.1687 562467.5091 -1.6222 -1.6305 LDB: ============= START OF LOAD BALANCING ============== 12664 LDB: ============== END OF LOAD BALANCING =============== 12664 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12664 LDB: ============= START OF LOAD BALANCING ============== 12664.3 LDB: Largest compute 5797 load 0.027656 is 23.0% of average load 0.120328 LDB: Average compute 0.001351 is 1.1% of average load 0.120328 LDB: TIME 12664.3 LOAD: AVG 0.120328 MAX 0.165844 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 12664.3 LOAD: AVG 0.120328 MAX 0.165844 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 12664.3 LOAD: AVG 0.120328 MAX 0.165844 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: ============== END OF LOAD BALANCING =============== 12664.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12664.3 PRESSURE: 4813000 -326.233 -107.297 -122.827 -107.297 -0.977735 46.2335 -122.827 46.2319 53.9731 GPRESSURE: 4813000 -250.842 -61.7374 -136.589 -148.8 -28.7465 -39.7572 -115.061 96.0825 113.311 PRESSAVG: 4813000 1.34867 4.66175 -4.69549 4.66177 14.7312 4.46895 -4.69543 4.46894 -12.5577 GPRESSAVG: 4813000 1.41409 4.80431 -4.43421 4.64777 14.7423 4.99707 -5.13151 4.39428 -12.3566 TIMING: 4813000 CPU: 12662.5, 0.0026021/step Wall: 12662.5, 0.0026021/step, 3.74919 hours remaining, 210.371094 MB of memory in use. ENERGY: 4813000 668.7004 1826.6609 1857.7259 102.5763 -212533.4813 18045.0651 0.0000 0.0000 34607.8853 -155424.8676 299.6031 -190032.7529 -155325.6670 299.9374 -91.0793 -55.4257 563369.0436 1.1741 1.2666 PRESSURE: 4814000 -65.4165 17.7508 41.8359 17.7512 -125.579 61.8893 41.8355 61.8896 -65.4561 GPRESSURE: 4814000 -15.1633 31.4309 33.4143 -28.3247 -123.289 -7.62288 56.679 54.7567 -19.8495 PRESSAVG: 4814000 -34.6715 -4.32814 4.10511 -4.32813 -4.34526 34.349 4.10514 34.3491 47.1018 GPRESSAVG: 4814000 -34.8039 -4.38861 3.44263 -3.95996 -4.21001 34.1203 4.64802 34.3692 46.8549 TIMING: 4814000 CPU: 12665, 0.00258465/step Wall: 12665, 0.00258465/step, 3.72333 hours remaining, 210.371094 MB of memory in use. ENERGY: 4814000 668.3221 1910.9678 1850.3338 107.1264 -212845.2880 18037.4160 0.0000 0.0000 34571.9558 -155699.1661 299.2921 -190271.1218 -155597.2237 299.1945 -85.4838 -52.7672 562715.1824 2.6950 2.6137 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4815000 WRITING COORDINATES TO RESTART FILE AT STEP 4815000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4815000 -341.532 -20.3238 -155.729 -20.324 -128.168 118.852 -155.73 118.851 -6.67529 GPRESSURE: 4815000 -277.816 -151.651 -194.458 93.1622 -97.2589 159.749 -143.06 92.6384 -2.30156 PRESSAVG: 4815000 25.5004 -3.33603 5.48421 -3.33604 3.38314 13.7608 5.48421 13.7608 -5.12144 GPRESSAVG: 4815000 25.703 -3.98538 5.77876 -3.0495 3.41461 13.7203 5.13281 13.7944 -5.43274 TIMING: 4815000 CPU: 12667.9, 0.00285408/step Wall: 12667.9, 0.00285408/step, 4.11067 hours remaining, 210.371094 MB of memory in use. ENERGY: 4815000 617.1386 1899.8266 1820.5571 107.9172 -212409.0856 17800.7060 0.0000 0.0000 34315.3519 -155847.5881 297.0706 -190162.9400 -155759.4308 298.3225 -158.7917 -125.7923 562750.2649 7.9207 7.8949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4815000 WRITING VELOCITIES TO RESTART FILE AT STEP 4815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4816000 73.9288 -32.3276 -158.527 -32.3278 127.245 -16.5499 -158.526 -16.5504 -87.2132 GPRESSURE: 4816000 89.9989 -45.7651 -112.672 -31.266 134.11 -37.6986 -175.206 -59.1112 -17.1205 PRESSAVG: 4816000 -11.2181 -3.04599 -5.64367 -3.04598 -7.7637 -18.6926 -5.64365 -18.6925 23.4326 GPRESSAVG: 4816000 -11.3594 -2.69776 -5.50793 -3.20971 -7.8073 -18.4567 -5.50452 -18.8847 23.6514 TIMING: 4816000 CPU: 12670.5, 0.00260809/step Wall: 12670.5, 0.00260809/step, 3.75566 hours remaining, 210.371094 MB of memory in use. ENERGY: 4816000 632.7045 1874.1336 1863.4771 96.1174 -213004.3106 18271.0927 0.0000 0.0000 34521.3453 -155745.4399 298.8539 -190266.7852 -155643.8712 299.0305 37.9867 68.9963 564125.6658 1.4836 1.4949 LDB: ============= START OF LOAD BALANCING ============== 12674.6 LDB: ============== END OF LOAD BALANCING =============== 12674.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12674.6 LDB: ============= START OF LOAD BALANCING ============== 12674.9 LDB: Largest compute 5797 load 0.026560 is 22.1% of average load 0.120267 LDB: Average compute 0.001355 is 1.1% of average load 0.120267 LDB: TIME 12674.9 LOAD: AVG 0.120267 MAX 0.164864 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 12674.9 LOAD: AVG 0.120267 MAX 0.164864 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: TIME 12674.9 LOAD: AVG 0.120267 MAX 0.164864 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12674.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12674.9 PRESSURE: 4817000 -65.3022 134.5 -72.0988 134.5 -8.37955 -124.832 -72.0994 -124.832 62.1357 GPRESSURE: 4817000 -66.1586 81.223 -104.046 137.063 48.4514 -56.5731 -44.7755 -142.043 101.389 PRESSAVG: 4817000 -9.82086 13.9851 -5.43526 13.9851 19.1738 20.2028 -5.43529 20.2028 3.75774 GPRESSAVG: 4817000 -9.60217 14.2866 -5.78888 13.7254 19.0683 20.8481 -5.57914 19.8162 3.67079 TIMING: 4817000 CPU: 12673.1, 0.00259813/step Wall: 12673.1, 0.00259813/step, 3.74059 hours remaining, 212.558594 MB of memory in use. ENERGY: 4817000 645.7944 1928.8106 1839.2942 104.0765 -213467.4781 18293.1179 0.0000 0.0000 34547.8206 -156108.5638 299.0831 -190656.3844 -156011.5561 299.1403 -3.8487 27.8940 562077.5232 4.3702 4.3790 PRESSURE: 4818000 197.946 -79.194 50.7499 -79.193 -53.5071 68.4721 50.75 68.4707 174.121 GPRESSURE: 4818000 237.163 0.452058 34.2803 -82.454 -76.8076 15.1604 -10.5491 63.8315 255.178 PRESSAVG: 4818000 16.3011 29.267 -27.4274 29.267 -19.1393 -5.56843 -27.4274 -5.5685 10.0505 GPRESSAVG: 4818000 16.1921 29.0153 -27.3198 29.3375 -19.0137 -5.93819 -27.6925 -4.89548 10.0621 TIMING: 4818000 CPU: 12675.7, 0.00259611/step Wall: 12675.7, 0.00259611/step, 3.73696 hours remaining, 212.570312 MB of memory in use. ENERGY: 4818000 642.9031 1835.7518 1845.0834 120.8922 -212865.9021 18247.0302 0.0000 0.0000 34615.0765 -155559.1649 299.6654 -190174.2414 -155460.5932 299.3662 106.1864 138.5114 561902.0690 2.4041 2.4135 PRESSURE: 4819000 -118.287 -103.732 -49.0093 -103.732 172.428 -30.7831 -49.0098 -30.782 119.721 GPRESSURE: 4819000 -80.0264 -206.974 2.3051 -70.5959 224.646 28.0505 -61.5483 33.5581 131.327 PRESSAVG: 4819000 18.1214 -11.0295 -28.5307 -11.0295 -16.859 28.8623 -28.5307 28.8624 24.1059 GPRESSAVG: 4819000 17.9667 -11.1519 -28.7019 -11.6442 -16.8224 28.6759 -28.3376 28.6547 23.9938 TIMING: 4819000 CPU: 12678.3, 0.00258907/step Wall: 12678.3, 0.00258907/step, 3.72611 hours remaining, 212.570312 MB of memory in use. ENERGY: 4819000 640.8570 1886.7174 1859.5282 96.9482 -212971.2171 18270.1475 0.0000 0.0000 34512.0842 -155704.9346 298.7738 -190217.0188 -155612.2793 299.2889 57.9543 91.9821 563262.8180 8.4561 8.3793 PRESSURE: 4820000 9.55763 -86.5719 -23.1252 -86.5725 -19.4443 -31.4053 -23.1233 -31.4035 -103.372 GPRESSURE: 4820000 61.0381 -91.8503 26.3834 -57.9316 -9.15604 -6.65054 -42.0632 -13.0707 -76.8878 PRESSAVG: 4820000 -12.4375 -20.6701 2.36188 -20.6701 12.7653 33.1428 2.36185 33.1428 25.5282 GPRESSAVG: 4820000 -12.4112 -20.6658 2.83627 -20.0613 12.5747 33.319 2.35949 32.9765 25.6326 TIMING: 4820000 CPU: 12680.9, 0.00259366/step Wall: 12680.9, 0.00259366/step, 3.73198 hours remaining, 212.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4820000 613.3190 1864.3511 1866.5821 103.9205 -212818.1212 17973.4419 0.0000 0.0000 34684.9714 -155711.5352 300.2705 -190396.5067 -155608.2493 299.1521 -37.7530 -8.3352 561127.4933 8.6187 8.5987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4820000 WRITING VELOCITIES TO RESTART FILE AT STEP 4820000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4820000 WRITING COORDINATES TO RESTART FILE AT STEP 4820000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 12685.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12685.4 LDB: =============== DONE WITH MIGRATION ================ 12685.4 LDB: ============= START OF LOAD BALANCING ============== 12685.7 LDB: Largest compute 5797 load 0.024669 is 20.5% of average load 0.120268 LDB: Average compute 0.001349 is 1.1% of average load 0.120268 LDB: TIME 12685.7 LOAD: AVG 0.120268 MAX 0.164872 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 12685.7 LOAD: AVG 0.120268 MAX 0.164872 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 12685.7 LOAD: AVG 0.120268 MAX 0.164872 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: ============== END OF LOAD BALANCING =============== 12685.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12685.7 PRESSURE: 4821000 -25.9607 -92.1755 125.761 -92.1744 2.40987 8.87396 125.761 8.87334 -29.9014 GPRESSURE: 4821000 -43.1169 -97.9696 148.178 -99.1445 94.4417 -26.0239 69.5589 3.19544 -13.6052 PRESSAVG: 4821000 6.75672 -24.8613 6.81063 -24.8613 -7.09 30.4908 6.81065 30.4907 -3.46499 GPRESSAVG: 4821000 6.92988 -25.0381 6.52346 -24.7921 -7.2134 30.3121 6.88769 30.7622 -3.31739 TIMING: 4821000 CPU: 12683.9, 0.00301095/step Wall: 12683.9, 0.00301095/step, 4.33159 hours remaining, 211.121094 MB of memory in use. ENERGY: 4821000 656.7242 1872.0054 1847.1361 120.3472 -212972.8555 18137.5637 0.0000 0.0000 34639.0325 -155700.0463 299.8728 -190339.0788 -155612.5834 299.5750 -17.8174 12.5732 562209.9103 -1.2661 -1.2003 PRESSURE: 4822000 123.032 54.6439 62.53 54.6437 125.597 44.0522 62.53 44.0509 -105.73 GPRESSURE: 4822000 182.39 90.8512 29.1261 24.0063 168.45 42.6576 33.4067 -2.22612 -112.518 PRESSAVG: 4822000 9.3797 -29.062 17.75 -29.062 8.40131 53.7017 17.75 53.7017 9.6569 GPRESSAVG: 4822000 9.42056 -29.1112 17.3615 -29.2347 8.71498 54.205 18.1083 53.4234 9.24925 TIMING: 4822000 CPU: 12686.5, 0.0026016/step Wall: 12686.5, 0.0026016/step, 3.74197 hours remaining, 211.324219 MB of memory in use. ENERGY: 4822000 635.5562 1914.5215 1842.2457 103.8161 -212960.6398 18356.0396 0.0000 0.0000 34592.5692 -155515.8914 299.4705 -190108.4606 -155421.5408 299.2022 47.6332 79.4407 563081.1317 9.1460 9.1283 PRESSURE: 4823000 -195.894 27.4022 -22.8294 27.4024 -148.57 126.768 -22.8301 126.768 -248.46 GPRESSURE: 4823000 -165.449 -4.12414 89.5806 61.7694 -107.49 184.711 -91.0342 62.2651 -212.407 PRESSAVG: 4823000 -3.17441 -0.510159 -19.8439 -0.510175 2.37503 5.36151 -19.8439 5.36152 -3.91886 GPRESSAVG: 4823000 -3.67078 -0.511572 -19.5235 -0.358372 2.39769 5.26255 -20.3768 5.04817 -3.63424 TIMING: 4823000 CPU: 12689.1, 0.00259589/step Wall: 12689.1, 0.00259589/step, 3.73303 hours remaining, 211.324219 MB of memory in use. ENERGY: 4823000 640.4678 1876.6343 1850.2111 118.3875 -212379.6947 17854.6518 0.0000 0.0000 34479.1378 -155560.2042 298.4885 -190039.3421 -155459.8859 299.7988 -197.6414 -161.7816 564501.4471 -1.5727 -1.6358 PRESSURE: 4824000 28.1305 -91.1823 4.00028 -91.1833 -98.7751 18.7984 4.0005 18.7978 -117.733 GPRESSURE: 4824000 10.2336 -171.351 56.3151 -126.962 -82.0881 0.479307 28.9675 -41.1321 -22.1636 PRESSAVG: 4824000 5.67159 -16.809 -37.6449 -16.809 -13.3427 1.83664 -37.6449 1.83666 17.3854 GPRESSAVG: 4824000 5.91085 -17.0515 -38.1099 -16.7968 -13.4398 1.586 -37.0293 2.37769 17.2465 TIMING: 4824000 CPU: 12691.7, 0.00259188/step Wall: 12691.7, 0.00259188/step, 3.72655 hours remaining, 211.324219 MB of memory in use. ENERGY: 4824000 628.4886 1875.3295 1829.2895 110.5273 -213010.9055 18096.9973 0.0000 0.0000 34570.5310 -155899.7423 299.2797 -190470.2733 -155801.2033 298.9692 -62.7927 -31.3394 562253.3479 3.2381 3.2392 LDB: ============= START OF LOAD BALANCING ============== 12695.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12695.8 LDB: =============== DONE WITH MIGRATION ================ 12695.8 LDB: ============= START OF LOAD BALANCING ============== 12696.1 LDB: Largest compute 5797 load 0.024627 is 20.5% of average load 0.120281 LDB: Average compute 0.001358 is 1.1% of average load 0.120281 LDB: TIME 12696.1 LOAD: AVG 0.120281 MAX 0.164956 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.867 MB LDB: TIME 12696.1 LOAD: AVG 0.120281 MAX 0.164956 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.066 MB LDB: TIME 12696.1 LOAD: AVG 0.120281 MAX 0.164956 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12696.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12696.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4825000 WRITING COORDINATES TO RESTART FILE AT STEP 4825000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4825000 -90.1665 37.955 92.6496 37.9541 110.151 66.1084 92.6498 66.1088 379.46 GPRESSURE: 4825000 -47.7568 15.4309 148.873 5.77567 224.83 50.171 91.3512 102.833 315.298 PRESSAVG: 4825000 -28.3967 6.16393 -15.1449 6.16394 21.0612 8.53856 -15.1449 8.53856 14.8383 GPRESSAVG: 4825000 -28.3225 6.27511 -15.2264 5.76769 21.4259 8.44416 -15.4269 8.76647 14.5935 TIMING: 4825000 CPU: 12694.4, 0.00266781/step Wall: 12694.4, 0.00266781/step, 3.83498 hours remaining, 212.363281 MB of memory in use. ENERGY: 4825000 637.6655 1869.4639 1850.4594 103.8845 -213451.5809 18421.3939 0.0000 0.0000 34568.2403 -156000.4735 299.2599 -190568.7138 -155906.4488 298.2365 133.1481 164.1239 562001.8706 2.5009 2.5656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4825000 WRITING VELOCITIES TO RESTART FILE AT STEP 4825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4826000 -236.589 -164.245 -117.124 -164.244 -496.523 23.8556 -117.125 23.8556 -274.287 GPRESSURE: 4826000 -237.884 -138.246 -127.103 -203.539 -500.788 26.6739 -133.959 -36.1401 -173.561 PRESSAVG: 4826000 27.8432 -33.2722 -5.94025 -33.2722 0.574954 -32.7865 -5.94025 -32.7866 -17.2152 GPRESSAVG: 4826000 27.649 -33.1264 -5.31473 -33.19 0.123388 -32.5266 -6.58275 -33.3422 -16.8493 TIMING: 4826000 CPU: 12697, 0.00259694/step Wall: 12697, 0.00259694/step, 3.73238 hours remaining, 212.363281 MB of memory in use. ENERGY: 4826000 634.3000 1905.3431 1845.7904 114.3293 -212530.1894 17668.4666 0.0000 0.0000 34337.0832 -156024.8767 297.2588 -190361.9599 -155935.0375 298.3488 -335.7999 -304.0774 561702.9157 3.7343 3.6410 PRESSURE: 4827000 94.998 11.3357 -40.8475 11.3355 -153.098 109.981 -40.8459 109.98 -53.9232 GPRESSURE: 4827000 81.0529 37.5335 -72.1988 -68.4533 -110.351 108.276 -97.7836 94.9056 26.5899 PRESSAVG: 4827000 30.5206 7.6094 -37.7998 7.60946 -15.2343 -35.7494 -37.7997 -35.7494 -18.2918 GPRESSAVG: 4827000 30.6532 7.90315 -38.0207 7.82268 -15.1296 -35.7923 -37.2016 -35.338 -18.4628 TIMING: 4827000 CPU: 12699.5, 0.00259031/step Wall: 12699.5, 0.00259031/step, 3.72213 hours remaining, 212.363281 MB of memory in use. ENERGY: 4827000 670.9365 1833.6013 1835.0330 115.1235 -212969.6395 18058.7902 0.0000 0.0000 34632.8359 -155823.3191 299.8191 -190456.1550 -155727.5545 298.8012 -37.3411 -0.9026 561040.3992 -1.0018 -0.9797 PRESSURE: 4828000 -93.994 -163.366 -118.389 -163.366 20.948 -55.5311 -118.389 -55.5317 -5.63757 GPRESSURE: 4828000 -138.838 -177.26 -79.0245 -211.529 95.6016 17.0152 -86.6279 10.4135 76.8154 PRESSAVG: 4828000 -22.883 4.05009 5.15861 4.05012 11.477 -32.4206 5.15862 -32.4206 7.85627 GPRESSAVG: 4828000 -23.0955 3.60855 5.01369 4.47621 11.6719 -32.7776 5.3074 -32.7395 7.71919 TIMING: 4828000 CPU: 12702.1, 0.00259445/step Wall: 12702.1, 0.00259445/step, 3.72736 hours remaining, 212.363281 MB of memory in use. ENERGY: 4828000 621.5272 1877.1428 1848.3599 99.4449 -213237.0842 18188.0868 0.0000 0.0000 34731.7571 -155870.7656 300.6755 -190602.5227 -155780.4610 299.0535 -26.2278 11.1931 562031.1503 -1.1832 -1.2348 LDB: ============= START OF LOAD BALANCING ============== 12706.3 LDB: ============== END OF LOAD BALANCING =============== 12706.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12706.3 LDB: ============= START OF LOAD BALANCING ============== 12706.5 LDB: Largest compute 5797 load 0.024448 is 20.3% of average load 0.120280 LDB: Average compute 0.001360 is 1.1% of average load 0.120280 LDB: TIME 12706.5 LOAD: AVG 0.12028 MAX 0.164405 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.082 MB LDB: TIME 12706.5 LOAD: AVG 0.12028 MAX 0.164405 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.082 MB LDB: TIME 12706.5 LOAD: AVG 0.12028 MAX 0.164405 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.082 MB LDB: ============== END OF LOAD BALANCING =============== 12706.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12706.5 PRESSURE: 4829000 -121.441 -132.863 64.4864 -132.863 -107.574 -148.134 64.4868 -148.134 -18.2177 GPRESSURE: 4829000 -90.7074 -163.434 110.355 -91.6659 -91.0821 -144.576 98.8691 -90.1067 19.3096 PRESSAVG: 4829000 -5.55328 -38.2294 -11.8606 -38.2294 9.18159 -3.44904 -11.8606 -3.44903 -6.14048 GPRESSAVG: 4829000 -5.48393 -38.0846 -11.6293 -38.6294 9.15648 -3.03963 -11.7985 -3.52805 -6.07869 TIMING: 4829000 CPU: 12704.7, 0.00260528/step Wall: 12704.7, 0.00260528/step, 3.74219 hours remaining, 212.039062 MB of memory in use. ENERGY: 4829000 621.6732 1904.5306 1856.3404 102.1638 -212634.4869 18010.0087 0.0000 0.0000 34416.5597 -155723.2105 297.9468 -190139.7702 -155634.5156 299.0154 -82.4108 -54.1599 561592.5012 -0.8374 -0.8020 PRESSURE: 4830000 -173.157 -43.6711 -59.562 -43.6693 74.9632 -69.1912 -59.5608 -69.1918 -262.758 GPRESSURE: 4830000 -177.767 7.33633 -39.031 -58.3668 135.457 -61.0648 -103.146 -91.1467 -221.863 PRESSAVG: 4830000 -23.5722 -24.9055 -20.7637 -24.9055 47.1175 -20.2856 -20.7637 -20.2857 -25.8123 GPRESSAVG: 4830000 -23.6432 -24.9962 -20.3156 -25.1088 46.9859 -20.7266 -20.8323 -19.8756 -25.7926 TIMING: 4830000 CPU: 12707.3, 0.00259908/step Wall: 12707.3, 0.00259908/step, 3.73256 hours remaining, 212.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4830000 625.6377 1838.1867 1830.3819 98.6231 -212612.0561 17892.6546 0.0000 0.0000 34660.8514 -155665.7207 300.0617 -190326.5721 -155567.3526 299.6874 -120.3172 -88.0578 561721.5328 -0.7557 -0.8166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4830000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4830000 WRITING COORDINATES TO RESTART FILE AT STEP 4830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4831000 -314.088 -265.795 -28.7128 -265.793 -206.923 43.3762 -28.712 43.3773 -5.51041 GPRESSURE: 4831000 -275.732 -193.267 -65.4471 -321.405 -144.831 96.8517 -73.3624 61.4051 -13.1115 PRESSAVG: 4831000 9.18544 -33.0001 -15.6907 -33.0001 21.7807 -17.4218 -15.6907 -17.4218 -34.7667 GPRESSAVG: 4831000 9.33072 -33.0469 -16.1997 -32.5164 21.8762 -17.4359 -15.658 -17.3112 -35.0008 TIMING: 4831000 CPU: 12710.4, 0.00305199/step Wall: 12710.4, 0.00305199/step, 4.38216 hours remaining, 212.238281 MB of memory in use. ENERGY: 4831000 634.1121 1867.5767 1845.2937 109.0683 -212980.1520 18034.0688 0.0000 0.0000 34453.4486 -156036.5838 298.2662 -190490.0324 -155932.3579 299.3133 -175.5073 -144.5584 561767.1527 -1.2669 -1.2646 PRESSURE: 4832000 -44.6623 -71.1592 -9.67365 -71.1598 -67.7865 -20.9422 -9.67232 -20.9426 -173.144 GPRESSURE: 4832000 -46.5335 -122.736 80.4657 -107.479 -8.9024 20.1154 -32.5262 -0.265979 -118.024 PRESSAVG: 4832000 1.76104 -14.0871 -17.9758 -14.0871 25.7136 57.1938 -17.9758 57.1938 -28.4141 GPRESSAVG: 4832000 1.65314 -14.4032 -17.757 -14.1577 25.8874 57.6374 -18.053 56.9202 -28.3517 TIMING: 4832000 CPU: 12713, 0.00259476/step Wall: 12713, 0.00259476/step, 3.72492 hours remaining, 212.238281 MB of memory in use. ENERGY: 4832000 623.1921 1862.9647 1850.6984 120.4170 -213071.4093 18184.6671 0.0000 0.0000 34459.0705 -155970.3996 298.3148 -190429.4701 -155872.8231 298.9414 -95.1977 -57.8199 562695.4847 -0.3131 -0.2704 LDB: ============= START OF LOAD BALANCING ============== 12717.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12717.1 LDB: =============== DONE WITH MIGRATION ================ 12717.1 LDB: ============= START OF LOAD BALANCING ============== 12717.4 LDB: Largest compute 5797 load 0.024099 is 20.0% of average load 0.120374 LDB: Average compute 0.001353 is 1.1% of average load 0.120374 LDB: TIME 12717.4 LOAD: AVG 0.120374 MAX 0.165877 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 12717.4 LOAD: AVG 0.120374 MAX 0.165877 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 12717.4 LOAD: AVG 0.120374 MAX 0.165877 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 12717.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12717.4 PRESSURE: 4833000 53.4575 71.6465 -64.3647 71.6449 67.7491 -144.833 -64.365 -144.834 21.1612 GPRESSURE: 4833000 145.477 41.1998 2.2621 109.342 33.6889 -74.3052 -125.063 -191.912 60.5108 PRESSAVG: 4833000 -17.0275 -20.8926 -24.5063 -20.8927 8.12099 10.6411 -24.5063 10.641 31.5711 GPRESSAVG: 4833000 -16.7023 -21.0351 -24.7854 -20.8747 8.01433 10.1425 -24.3146 10.5532 31.6944 TIMING: 4833000 CPU: 12715.6, 0.00261391/step Wall: 12715.6, 0.00261391/step, 3.75169 hours remaining, 213.195312 MB of memory in use. ENERGY: 4833000 644.3992 1849.8240 1875.2236 106.3123 -212893.3918 18319.9792 0.0000 0.0000 34448.7867 -155648.8668 298.2258 -190097.6535 -155548.8917 299.1992 47.4559 79.8923 562765.4932 7.5549 7.6688 PRESSURE: 4834000 87.8139 80.1658 -213.255 80.1662 -281.73 -79.1828 -213.254 -79.1835 110.764 GPRESSURE: 4834000 102.556 25.7549 -130.916 149.967 -205.029 -130.485 -186.293 -127.93 122.166 PRESSAVG: 4834000 8.2586 -21.9757 18.5214 -21.9757 -10.0891 4.38628 18.5214 4.3863 16.3153 GPRESSAVG: 4834000 8.36908 -22.1872 18.9924 -22.3669 -9.98678 4.82842 17.99 4.23645 15.9506 TIMING: 4834000 CPU: 12718.2, 0.00260078/step Wall: 12718.2, 0.00260078/step, 3.73212 hours remaining, 213.265625 MB of memory in use. ENERGY: 4834000 628.5076 1877.8189 1866.7797 105.9724 -213184.7809 18349.0591 0.0000 0.0000 34569.4777 -155787.1655 299.2706 -190356.6431 -155687.3056 298.9332 -27.7175 6.5644 563185.3458 4.8283 4.7777 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4835000 WRITING COORDINATES TO RESTART FILE AT STEP 4835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4835000 -235.232 214.123 -92.8253 214.123 -24.5613 -223.662 -92.8258 -223.662 -184.641 GPRESSURE: 4835000 -199.865 207.514 -48.4456 163.471 5.00423 -226.589 -100.099 -253.95 -164.159 PRESSAVG: 4835000 29.7704 -29.293 9.02663 -29.293 -33.41 12.2678 9.02662 12.2678 -1.12645 GPRESSAVG: 4835000 29.6768 -28.825 8.86621 -29.0544 -33.2967 12.1752 9.06903 12.5442 -0.895434 TIMING: 4835000 CPU: 12720.8, 0.00261144/step Wall: 12720.8, 0.00261144/step, 3.74669 hours remaining, 213.648438 MB of memory in use. ENERGY: 4835000 643.6722 1879.8797 1857.0661 106.2587 -212810.3432 18109.8508 0.0000 0.0000 34666.9425 -155546.6733 300.1144 -190213.6158 -155448.9624 299.5109 -148.1449 -119.6733 562863.4774 -1.5887 -1.5051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4835000 WRITING VELOCITIES TO RESTART FILE AT STEP 4835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4836000 -75.4173 25.9265 -170.694 25.926 -105.707 111.733 -170.694 111.733 -137.471 GPRESSURE: 4836000 -27.8717 20.3106 -192.001 36.6702 -56.1904 119.833 -109.624 171.085 -141.554 PRESSAVG: 4836000 -23.0925 16.7134 -26.0208 16.7133 48.0855 -4.61321 -26.0208 -4.61313 -23.3918 GPRESSAVG: 4836000 -23.349 16.5598 -25.9785 16.5417 48.0857 -4.41846 -25.7927 -4.77007 -23.1863 TIMING: 4836000 CPU: 12723.4, 0.00260419/step Wall: 12723.4, 0.00260419/step, 3.73557 hours remaining, 213.726562 MB of memory in use. ENERGY: 4836000 641.1597 1808.8782 1871.5202 105.0824 -212603.3776 17942.0992 0.0000 0.0000 34775.8953 -155458.7426 301.0576 -190234.6379 -155360.4665 299.8209 -106.1986 -75.2054 562913.3611 0.5337 0.5168 LDB: ============= START OF LOAD BALANCING ============== 12727.6 LDB: ============== END OF LOAD BALANCING =============== 12727.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12727.6 LDB: ============= START OF LOAD BALANCING ============== 12727.8 LDB: Largest compute 5797 load 0.025395 is 21.1% of average load 0.120205 LDB: Average compute 0.001359 is 1.1% of average load 0.120205 LDB: TIME 12727.8 LOAD: AVG 0.120205 MAX 0.168029 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 12727.8 LOAD: AVG 0.120205 MAX 0.168029 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 12727.8 LOAD: AVG 0.120205 MAX 0.168029 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12727.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12727.8 PRESSURE: 4837000 114.901 -155.221 -10.4782 -155.22 -148.976 112.355 -10.4765 112.354 102.569 GPRESSURE: 4837000 74.9908 -198.019 25.3304 -124.574 -77.4582 175.256 -64.0683 37.1645 158.198 PRESSAVG: 4837000 -19.6641 -13.1767 11.2082 -13.1767 33.246 15.9021 11.2082 15.9021 17.0817 GPRESSAVG: 4837000 -19.4932 -13.5312 11.2448 -12.9684 33.4612 15.8021 10.4348 16.253 16.6008 TIMING: 4837000 CPU: 12726, 0.00260509/step Wall: 12726, 0.00260509/step, 3.73614 hours remaining, 212.609375 MB of memory in use. ENERGY: 4837000 632.0766 1899.0401 1860.0440 99.1033 -213313.0848 18401.8309 0.0000 0.0000 34671.7256 -155749.2642 300.1558 -190420.9898 -155651.5442 299.4857 22.8315 51.9104 563568.7377 10.2212 10.1896 PRESSURE: 4838000 -125.135 -39.6876 80.3203 -39.6881 -134.257 -142.09 80.3203 -142.089 144.865 GPRESSURE: 4838000 -116.207 -23.6529 19.7689 -85.177 -37.2908 -161.026 109.42 -138.368 140.876 PRESSAVG: 4838000 -37.7256 -20.0019 21.0703 -20.0019 -24.3303 -27.6847 21.0703 -27.6847 56.5933 GPRESSAVG: 4838000 -37.6297 -19.5887 20.917 -20.0851 -24.3438 -27.5353 22.0292 -27.5379 56.4016 TIMING: 4838000 CPU: 12728.6, 0.00258157/step Wall: 12728.6, 0.00258157/step, 3.70169 hours remaining, 212.808594 MB of memory in use. ENERGY: 4838000 668.2790 1875.9284 1847.4028 107.2739 -212989.4016 17985.0322 0.0000 0.0000 34599.9054 -155905.5798 299.5340 -190505.4852 -155806.5787 299.0547 -38.1755 -4.2072 561842.6564 -1.8209 -1.8573 PRESSURE: 4839000 -115.247 -105.218 20.4004 -105.219 -113.692 123.478 20.4021 123.478 -82.8034 GPRESSURE: 4839000 -27.0684 -9.75927 -67.6347 -93.9445 -99.8049 107.769 65.7297 148.015 -78.403 PRESSAVG: 4839000 10.6102 16.4004 16.2296 16.4004 -15.7252 -17.4742 16.2297 -17.4742 17.9525 GPRESSAVG: 4839000 10.3315 16.5133 16.4924 16.4505 -15.9533 -17.8076 15.9224 -17.3211 18.2949 TIMING: 4839000 CPU: 12731.2, 0.00258319/step Wall: 12731.2, 0.00258319/step, 3.70329 hours remaining, 212.808594 MB of memory in use. ENERGY: 4839000 661.6801 1890.3633 1853.7799 110.3135 -213140.7794 18291.5745 0.0000 0.0000 34591.8186 -155741.2496 299.4640 -190333.0682 -155645.2973 298.9968 -103.9140 -68.4254 561854.5162 4.2792 4.2244 PRESSURE: 4840000 -8.64282 -82.4711 -18.9136 -82.4706 -315.857 -78.3156 -18.9134 -78.3144 -35.3216 GPRESSURE: 4840000 21.234 -54.6341 -2.07314 -63.2532 -292.522 -124.106 42.7715 -59.377 -1.9412 PRESSAVG: 4840000 24.6118 -33.7154 -22.8823 -33.7154 -34.2364 -20.7296 -22.8823 -20.7295 32.7114 GPRESSAVG: 4840000 24.6875 -33.8001 -23.174 -33.8426 -34.5393 -20.7323 -22.6104 -20.9585 32.7152 TIMING: 4840000 CPU: 12733.8, 0.0025879/step Wall: 12733.8, 0.0025879/step, 3.70932 hours remaining, 212.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4840000 623.9114 1887.1929 1833.3021 115.6362 -212208.9843 17725.9459 0.0000 0.0000 34641.4409 -155381.5548 299.8936 -190022.9957 -155289.8529 299.8855 -119.9403 -91.0764 562127.9049 7.6956 7.6211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4840000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4840000 WRITING COORDINATES TO RESTART FILE AT STEP 4840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12738 LDB: ============== END OF LOAD BALANCING =============== 12738 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12738 LDB: ============= START OF LOAD BALANCING ============== 12738.2 LDB: Largest compute 5797 load 0.025183 is 20.9% of average load 0.120427 LDB: Average compute 0.001365 is 1.1% of average load 0.120427 LDB: TIME 12738.2 LOAD: AVG 0.120427 MAX 0.165355 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 12738.2 LOAD: AVG 0.120427 MAX 0.165355 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 12738.2 LOAD: AVG 0.120427 MAX 0.165355 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: ============== END OF LOAD BALANCING =============== 12738.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12738.3 PRESSURE: 4841000 -125.848 2.49374 87.5395 2.49327 -329.842 -109.46 87.5383 -109.46 -139.933 GPRESSURE: 4841000 -133.615 71.1529 73.2072 -8.22932 -259.136 -41.9394 98.5511 -115.335 -101.143 PRESSAVG: 4841000 -5.16507 -8.05188 -31.649 -8.05191 -21.3679 -12.0127 -31.649 -12.0127 16.1036 GPRESSAVG: 4841000 -5.14901 -8.2748 -31.5705 -7.872 -21.0826 -11.6267 -31.8976 -11.8813 15.7099 TIMING: 4841000 CPU: 12736.4, 0.00267327/step Wall: 12736.4, 0.00267327/step, 3.83095 hours remaining, 211.324219 MB of memory in use. ENERGY: 4841000 622.9834 1892.0701 1841.3800 112.0884 -212173.4884 17736.7383 0.0000 0.0000 34844.9610 -155123.2673 301.6555 -189968.2283 -155031.3618 300.6190 -198.5413 -164.6311 561738.6990 -3.4765 -3.5073 PRESSURE: 4842000 -228.442 72.7714 116.032 72.7711 -127.097 -119.415 116.031 -119.416 -22.001 GPRESSURE: 4842000 -187.672 -10.4226 80.2839 85.3435 -67.8747 -169.801 212.495 -98.609 -15.0458 PRESSAVG: 4842000 0.955825 -2.67634 -6.56396 -2.67637 -29.1631 -3.76751 -6.56393 -3.76753 44.018 GPRESSAVG: 4842000 0.780781 -2.44487 -6.27958 -2.72815 -29.1566 -3.81264 -6.64836 -3.99164 44.1272 TIMING: 4842000 CPU: 12739, 0.00258965/step Wall: 12739, 0.00258965/step, 3.71039 hours remaining, 211.523438 MB of memory in use. ENERGY: 4842000 645.0979 1847.6030 1835.8457 113.8372 -212585.7261 17976.0546 0.0000 0.0000 34752.2039 -155415.0838 300.8525 -190167.2877 -155318.4376 300.3305 -125.8466 -90.1975 562742.3274 5.2702 5.2505 PRESSURE: 4843000 -229.284 -21.3442 -139.363 -21.3437 -30.4926 4.86315 -139.362 4.86495 -184.686 GPRESSURE: 4843000 -175.844 -40.8179 -129.768 -94.29 9.39576 -31.3145 -132.83 -44.9778 -176.632 PRESSAVG: 4843000 -7.08365 1.2647 -9.49193 1.26472 -13.4186 -11.1852 -9.49192 -11.1852 3.67833 GPRESSAVG: 4843000 -6.82242 1.04803 -9.61642 1.68832 -13.5594 -11.1994 -9.64398 -11.2275 3.56555 TIMING: 4843000 CPU: 12741.6, 0.00258715/step Wall: 12741.6, 0.00258715/step, 3.7061 hours remaining, 211.523438 MB of memory in use. ENERGY: 4843000 650.3548 1943.8227 1851.1477 102.0822 -212996.4955 18149.0240 0.0000 0.0000 34463.8124 -155836.2517 298.3559 -190300.0641 -155746.6464 299.6349 -148.1542 -114.3601 562705.6303 -5.6080 -5.6054 PRESSURE: 4844000 76.9467 -46.5454 -53.8566 -46.5466 -227.468 190.044 -53.8571 190.044 -282.861 GPRESSURE: 4844000 94.4236 10.5728 -66.4189 -54.1745 -166.513 192.119 -53.0344 225.162 -257.716 PRESSAVG: 4844000 -24.399 -10.8147 -49.1454 -10.8147 -0.157358 31.3878 -49.1454 31.3878 31.6431 GPRESSAVG: 4844000 -24.6043 -10.8533 -49.0753 -11.1704 0.0685687 31.2044 -49.2956 31.5338 31.6399 TIMING: 4844000 CPU: 12744.2, 0.00258987/step Wall: 12744.2, 0.00258987/step, 3.70927 hours remaining, 211.523438 MB of memory in use. ENERGY: 4844000 666.1056 1886.1138 1839.5456 102.0973 -212927.4139 18140.1787 0.0000 0.0000 34696.5902 -155596.7827 300.3710 -190293.3729 -155511.2466 299.2052 -144.4608 -109.9353 563542.9011 2.3623 2.3680 LDB: ============= START OF LOAD BALANCING ============== 12748.4 LDB: ============== END OF LOAD BALANCING =============== 12748.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12748.4 LDB: ============= START OF LOAD BALANCING ============== 12748.6 LDB: Largest compute 5797 load 0.026545 is 22.1% of average load 0.120326 LDB: Average compute 0.001362 is 1.1% of average load 0.120326 LDB: TIME 12748.6 LOAD: AVG 0.120326 MAX 0.166779 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.191 MB LDB: TIME 12748.6 LOAD: AVG 0.120326 MAX 0.166779 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.207 MB LDB: TIME 12748.6 LOAD: AVG 0.120326 MAX 0.166779 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.207 MB LDB: ============== END OF LOAD BALANCING =============== 12748.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12748.6 PRESSURE: 4845000 -322.023 -165.678 114.841 -165.677 -35.1496 135.243 114.841 135.243 -66.963 GPRESSURE: 4845000 -257.863 -93.3695 157.312 -214.38 21.7943 105.931 72.5075 142.369 -80.1831 PRESSAVG: 4845000 -20.4805 -12.6106 -21.7863 -12.6106 64.2838 16.3537 -21.7863 16.3538 -42.7638 GPRESSAVG: 4845000 -20.0091 -12.7709 -21.7529 -12.492 63.8723 16.2595 -21.348 16.5978 -42.7915 TIMING: 4845000 CPU: 12746.8, 0.00260864/step Wall: 12746.8, 0.00260864/step, 3.73543 hours remaining, 212.097656 MB of memory in use. ENERGY: 4845000 677.2196 1967.4241 1845.9749 102.2705 -213238.4052 18170.0786 0.0000 0.0000 34788.3967 -155687.0409 301.1658 -190475.4375 -155585.6695 299.4551 -141.3785 -105.4174 560945.1945 0.3465 0.3572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4845000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4845000 WRITING COORDINATES TO RESTART FILE AT STEP 4845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4846000 150.787 28.4656 33.0008 28.466 -162.585 -155.931 33.0003 -155.932 151.624 GPRESSURE: 4846000 159.833 80.2537 145.464 -7.8193 -115.795 -86.5886 -94.921 -279.762 189.829 PRESSAVG: 4846000 -24.7887 -24.9199 21.1732 -24.9199 -3.19218 1.36123 21.1733 1.36119 9.404 GPRESSAVG: 4846000 -24.8328 -24.6322 20.7107 -24.882 -3.08649 1.59774 21.1314 1.07843 9.2916 TIMING: 4846000 CPU: 12749.5, 0.0026329/step Wall: 12749.5, 0.0026329/step, 3.76944 hours remaining, 212.097656 MB of memory in use. ENERGY: 4846000 650.8860 1871.6975 1882.7399 106.4879 -213425.0244 18431.0754 0.0000 0.0000 34480.7619 -156001.3759 298.5026 -190482.1378 -155912.7919 298.6715 46.6088 77.9558 563015.5086 -6.1923 -6.2092 PRESSURE: 4847000 -164.986 -55.5118 54.1485 -55.5121 74.7082 -65.9636 54.1495 -65.9624 -59.6241 GPRESSURE: 4847000 -83.5951 -28.3205 140.907 -49.3403 32.1294 -93.8144 -19.1282 -115.568 -11.4031 PRESSAVG: 4847000 31.7346 7.84448 -2.06254 7.84447 -29.7076 -67.463 -2.06256 -67.463 -1.44781 GPRESSAVG: 4847000 31.6598 8.21291 -2.07608 7.34803 -29.5889 -67.588 -2.27928 -67.341 -1.48297 TIMING: 4847000 CPU: 12752, 0.00257589/step Wall: 12752, 0.00257589/step, 3.6871 hours remaining, 212.097656 MB of memory in use. ENERGY: 4847000 649.4795 1870.8041 1877.2846 102.9589 -212925.4040 18124.9611 0.0000 0.0000 34686.8398 -155613.0760 300.2866 -190299.9158 -155510.2714 298.7751 -49.9674 -20.9563 562854.8059 0.1931 0.1960 PRESSURE: 4848000 -134.695 -6.66919 -1.9761 -6.66956 -32.2051 7.63091 -1.97595 7.63079 -42.2058 GPRESSURE: 4848000 -104.504 61.0054 23.2525 -44.3527 16.5813 74.3503 -16.5872 3.20195 -23.4601 PRESSAVG: 4848000 -22.239 -12.317 -10.83 -12.317 7.12795 -26.1624 -10.83 -26.1624 19.663 GPRESSAVG: 4848000 -22.4298 -12.4916 -10.5317 -12.0373 7.0346 -25.9365 -10.4873 -26.5552 20.0177 TIMING: 4848000 CPU: 12754.6, 0.00259124/step Wall: 12754.6, 0.00259124/step, 3.70835 hours remaining, 212.097656 MB of memory in use. ENERGY: 4848000 657.9002 1925.4387 1817.1051 108.0882 -212595.3000 18045.5734 0.0000 0.0000 34722.6160 -155318.5785 300.5964 -190041.1945 -155230.6520 299.7823 -69.7019 -37.1276 562437.9506 1.5173 1.5408 LDB: ============= START OF LOAD BALANCING ============== 12758.8 LDB: ============== END OF LOAD BALANCING =============== 12758.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12758.8 LDB: ============= START OF LOAD BALANCING ============== 12759 LDB: Largest compute 5797 load 0.024941 is 20.7% of average load 0.120288 LDB: Average compute 0.001364 is 1.1% of average load 0.120288 LDB: TIME 12759 LOAD: AVG 0.120288 MAX 0.166012 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 12759 LOAD: AVG 0.120288 MAX 0.166012 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: TIME 12759 LOAD: AVG 0.120288 MAX 0.166012 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12759 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12759 PRESSURE: 4849000 53.3008 -30.1815 -56.2519 -30.1825 80.4507 68.5639 -56.2523 68.567 -143.426 GPRESSURE: 4849000 68.0229 25.5896 -94.8423 -29.5147 139.743 104.07 -109.196 58.8621 -122.427 PRESSAVG: 4849000 -19.5154 -40.5404 -9.72764 -40.5404 -1.96311 28.3795 -9.72764 28.3795 25.1182 GPRESSAVG: 4849000 -19.3452 -40.3615 -9.68322 -40.3998 -2.19076 28.1099 -9.97468 28.4563 24.9141 TIMING: 4849000 CPU: 12757.2, 0.00260283/step Wall: 12757.2, 0.00260283/step, 3.72422 hours remaining, 211.906250 MB of memory in use. ENERGY: 4849000 626.4145 1875.1499 1846.7699 107.2899 -213089.3910 18281.7029 0.0000 0.0000 34650.4525 -155701.6114 299.9716 -190352.0638 -155595.6524 299.9754 -3.2248 28.4462 560910.1254 1.2132 1.1261 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4850000 WRITING COORDINATES TO RESTART FILE AT STEP 4850000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4850000 44.7323 116.773 46.9533 116.772 -281.05 -130.704 46.9534 -130.704 -31.4998 GPRESSURE: 4850000 65.9211 95.3876 142.541 107.556 -230.098 -115.965 -15.2521 -87.8966 -6.73767 PRESSAVG: 4850000 8.11787 27.0386 20.1796 27.0386 0.4469 -8.45315 20.1795 -8.45321 -8.09334 GPRESSAVG: 4850000 8.23809 27.1193 19.8606 27.2438 0.353429 -8.34046 20.9277 -8.38602 -8.14859 TIMING: 4850000 CPU: 12759.8, 0.00261051/step Wall: 12759.8, 0.00261051/step, 3.73448 hours remaining, 212.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4850000 638.6506 1856.4206 1844.0839 105.8501 -213064.8900 18068.9308 0.0000 0.0000 34528.1080 -156022.8460 298.9125 -190550.9540 -155918.9931 299.2573 -89.2725 -56.9715 560827.6109 0.1571 0.1476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4850000 WRITING VELOCITIES TO RESTART FILE AT STEP 4850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4851000 -173.72 63.6995 81.7096 63.6993 -14.2362 21.9598 81.7099 21.959 104.558 GPRESSURE: 4851000 -129.587 99.5392 67.9051 31.528 32.5413 -3.32859 74.1169 -65.981 135.883 PRESSAVG: 4851000 26.6288 9.03149 -16.5507 9.03149 -13.3575 5.61023 -16.5507 5.61026 2.92127 GPRESSAVG: 4851000 26.4989 9.12983 -16.5639 8.91492 -13.4998 5.20729 -16.8867 5.37473 3.27947 TIMING: 4851000 CPU: 12762.9, 0.00303441/step Wall: 12762.9, 0.00303441/step, 4.34005 hours remaining, 212.230469 MB of memory in use. ENERGY: 4851000 613.8491 1854.9864 1846.6791 113.7991 -213063.7872 18230.0817 0.0000 0.0000 34734.8023 -155669.5895 300.7019 -190404.3919 -155569.2319 298.8650 -27.7994 12.9458 561447.9558 5.3975 5.4262 PRESSURE: 4852000 53.7199 30.2934 -10.1015 30.2937 -69.0781 -104.144 -10.1019 -104.144 -112.444 GPRESSURE: 4852000 57.1446 -51.9788 -0.69427 72.0828 -7.44186 -77.2386 12.3817 9.28576 -72.6305 PRESSAVG: 4852000 18.416 17.1935 -0.467265 17.1935 -13.883 -9.0198 -0.467274 -9.01981 6.99482 GPRESSAVG: 4852000 18.4386 17.0352 -0.351355 17.248 -13.8087 -8.68276 -0.603274 -9.3593 6.76236 TIMING: 4852000 CPU: 12765.5, 0.00258656/step Wall: 12765.5, 0.00258656/step, 3.69879 hours remaining, 212.230469 MB of memory in use. ENERGY: 4852000 672.8683 1850.5385 1842.1444 117.9332 -212626.1312 18113.3623 0.0000 0.0000 34592.7705 -155436.5140 299.4723 -190029.2845 -155340.8006 299.7356 -42.6008 -7.6426 562849.2203 3.8426 3.7974 LDB: ============= START OF LOAD BALANCING ============== 12769.6 LDB: ============== END OF LOAD BALANCING =============== 12769.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12769.6 LDB: ============= START OF LOAD BALANCING ============== 12769.9 LDB: Largest compute 5797 load 0.023557 is 19.6% of average load 0.120273 LDB: Average compute 0.001364 is 1.1% of average load 0.120273 LDB: TIME 12769.9 LOAD: AVG 0.120273 MAX 0.166803 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 12769.9 LOAD: AVG 0.120273 MAX 0.166803 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 12769.9 LOAD: AVG 0.120273 MAX 0.166803 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12769.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12769.9 PRESSURE: 4853000 159.966 17.9309 27.8386 17.932 201.931 154.29 27.8385 154.29 217.978 GPRESSURE: 4853000 211.16 -51.1709 54.3873 -22.2223 267.379 221.975 26.3289 94.2857 204.854 PRESSAVG: 4853000 12.666 -8.49726 -2.57988 -8.49722 11.399 5.03017 -2.57987 5.0302 -8.64237 GPRESSAVG: 4853000 12.4541 -8.01846 -2.37009 -8.50401 11.4189 5.03338 -2.58927 5.48021 -8.73619 TIMING: 4853000 CPU: 12768.1, 0.00261464/step Wall: 12768.1, 0.00261464/step, 3.73821 hours remaining, 212.039062 MB of memory in use. ENERGY: 4853000 639.0007 1850.2714 1841.5217 106.9368 -213072.2658 18224.7838 0.0000 0.0000 34472.0365 -155937.7149 298.4271 -190409.7514 -155843.0742 299.6201 193.2917 227.7976 560070.6822 5.1409 5.0456 PRESSURE: 4854000 -177.016 149.108 74.7908 149.11 113.97 185.872 74.7904 185.871 210.724 GPRESSURE: 4854000 -182.214 46.0457 9.60675 225.864 169.662 206.712 98.7482 192.101 261.752 PRESSAVG: 4854000 4.69565 -28.4226 2.83279 -28.4226 -7.59002 -9.65818 2.83278 -9.65819 10.2452 GPRESSAVG: 4854000 4.70256 -28.6648 2.71967 -28.4444 -7.52633 -9.99864 2.67865 -9.59019 10.3441 TIMING: 4854000 CPU: 12770.7, 0.00259204/step Wall: 12770.7, 0.00259204/step, 3.70518 hours remaining, 212.242188 MB of memory in use. ENERGY: 4854000 632.6731 1850.8311 1820.4509 97.6331 -212518.2753 17984.7120 0.0000 0.0000 34558.7170 -155573.2582 299.1775 -190131.9752 -155480.7107 298.3534 49.2260 83.0668 559911.2665 2.4503 2.5068 PRESSURE: 4855000 -137.726 -8.30929 -1.01364 -8.30985 138.733 35.6843 -1.01252 35.6844 70.2822 GPRESSURE: 4855000 -70.964 24.2541 61.1367 -96.7485 170.63 97.5318 36.9245 -21.5998 91.6391 PRESSAVG: 4855000 5.34311 5.18207 -6.17677 5.1821 1.7147 -19.4562 -6.1768 -19.4562 -15.132 GPRESSAVG: 4855000 5.32559 5.08006 -6.09912 5.29453 1.89217 -18.8132 -6.2679 -19.7657 -15.1767 TIMING: 4855000 CPU: 12773.3, 0.00259211/step Wall: 12773.3, 0.00259211/step, 3.70455 hours remaining, 212.242188 MB of memory in use. ENERGY: 4855000 619.1520 1876.5572 1824.9656 102.3500 -212844.8098 18321.7817 0.0000 0.0000 34781.4359 -155318.5674 301.1056 -190100.0033 -155221.9352 299.8293 23.7633 63.7685 563939.9045 -2.6914 -2.6530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4855000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4855000 WRITING COORDINATES TO RESTART FILE AT STEP 4855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4856000 -127.286 28.3428 38.4176 28.3444 -10.6532 30.6735 38.4174 30.6728 -288.793 GPRESSURE: 4856000 -130.331 54.6789 -1.84739 -33.5608 50.1405 98.3152 88.5715 29.3934 -238.754 PRESSAVG: 4856000 -20.2143 -6.26597 -19.5754 -6.266 19.2156 -10.0708 -19.5754 -10.0708 14.0627 GPRESSAVG: 4856000 -20.319 -6.33039 -19.4388 -5.98764 19.2841 -10.2229 -19.5514 -9.89187 13.9941 TIMING: 4856000 CPU: 12775.9, 0.00266833/step Wall: 12775.9, 0.00266833/step, 3.81275 hours remaining, 212.367188 MB of memory in use. ENERGY: 4856000 594.9510 1841.8652 1852.2166 106.0154 -212767.3746 18149.7014 0.0000 0.0000 34708.3069 -155514.3181 300.4725 -190222.6250 -155410.9200 299.6214 -142.2441 -106.3148 563454.9701 4.3547 4.3198 LDB: ============= START OF LOAD BALANCING ============== 12780.1 LDB: ============== END OF LOAD BALANCING =============== 12780.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12780.1 LDB: ============= START OF LOAD BALANCING ============== 12780.3 LDB: Largest compute 5797 load 0.023900 is 19.9% of average load 0.120308 LDB: Average compute 0.001367 is 1.1% of average load 0.120308 LDB: TIME 12780.3 LOAD: AVG 0.120308 MAX 0.164043 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.809 MB LDB: TIME 12780.3 LOAD: AVG 0.120308 MAX 0.164043 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.031 MB LDB: TIME 12780.3 LOAD: AVG 0.120308 MAX 0.164043 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.031 MB LDB: ============== END OF LOAD BALANCING =============== 12780.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12780.3 PRESSURE: 4857000 75.6108 -245.809 -124.248 -245.809 215.939 -117.373 -124.249 -117.373 71.6907 GPRESSURE: 4857000 113.246 -206.119 -106.71 -256.138 229.948 -87.3402 -141.03 -161.409 112.325 PRESSAVG: 4857000 -2.08212 7.70547 -8.85929 7.70544 7.02219 -8.22026 -8.85926 -8.22023 15.2442 GPRESSAVG: 4857000 -1.97738 7.74675 -9.51777 7.457 7.0278 -8.51166 -8.44471 -8.2616 15.3139 TIMING: 4857000 CPU: 12778.5, 0.00260548/step Wall: 12778.5, 0.00260548/step, 3.72222 hours remaining, 212.039062 MB of memory in use. ENERGY: 4857000 629.9925 1892.0418 1869.7215 93.8444 -213052.7271 18349.2225 0.0000 0.0000 34659.8832 -155558.0212 300.0533 -190217.9044 -155457.4333 299.6786 121.0802 151.8400 562122.9650 6.7281 6.7881 PRESSURE: 4858000 61.6509 199.928 93.482 199.927 -250.502 104.29 93.4822 104.29 39.1686 GPRESSURE: 4858000 38.0549 174.465 88.8331 176.704 -181.476 157.099 87.0169 34.5511 84.3631 PRESSAVG: 4858000 -26.8123 -17.3202 -24.2589 -17.3202 19.8038 -29.4097 -24.2588 -29.4097 16.7457 GPRESSAVG: 4858000 -26.9681 -17.2452 -23.8616 -17.488 19.6043 -29.0425 -24.5872 -29.6888 16.9811 TIMING: 4858000 CPU: 12781.1, 0.00259075/step Wall: 12781.1, 0.00259075/step, 3.70046 hours remaining, 212.238281 MB of memory in use. ENERGY: 4858000 637.7176 1962.8848 1865.7345 87.6115 -212497.3610 17940.5793 0.0000 0.0000 34335.2782 -155667.5552 297.2431 -190002.8334 -155577.2420 299.3222 -49.8943 -19.6860 562678.0916 3.2458 3.2058 PRESSURE: 4859000 73.0162 46.6207 -144.42 46.621 25.4556 146.507 -144.42 146.509 209.188 GPRESSURE: 4859000 69.0899 66.3593 -285.195 71.808 36.6805 143.506 -75.3156 140.562 311.716 PRESSAVG: 4859000 6.75713 -25.5782 22.5529 -25.5783 -4.31637 9.48954 22.5529 9.48951 11.2996 GPRESSAVG: 4859000 6.90592 -25.8678 22.446 -25.3304 -4.31002 8.80914 22.6576 9.68426 11.2376 TIMING: 4859000 CPU: 12783.7, 0.00259541/step Wall: 12783.7, 0.00259541/step, 3.70639 hours remaining, 212.238281 MB of memory in use. ENERGY: 4859000 624.5241 1922.4302 1847.5260 108.4773 -212897.3635 18250.4982 0.0000 0.0000 34546.4212 -155597.4866 299.0710 -190143.9078 -155502.9089 299.3096 102.5532 139.1621 561962.5375 4.5801 4.6112 PRESSURE: 4860000 -64.3162 22.3922 -37.7498 22.3922 21.574 -74.1657 -37.7499 -74.1648 -31.885 GPRESSURE: 4860000 -57.4515 -21.7764 -83.1835 32.7102 63.0817 -94.4522 -26.3931 -13.9872 15.5765 PRESSAVG: 4860000 14.466 -6.58063 -5.35562 -6.58064 42.2383 15.0204 -5.35562 15.0204 -47.557 GPRESSAVG: 4860000 14.2987 -6.16446 -5.85388 -6.9234 42.3911 15.7055 -5.18194 14.5431 -47.5936 TIMING: 4860000 CPU: 12786.3, 0.00260039/step Wall: 12786.3, 0.00260039/step, 3.71278 hours remaining, 212.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4860000 606.5590 1845.8839 1826.9174 107.4616 -212775.3932 17960.3428 0.0000 0.0000 34616.1198 -155812.1088 299.6744 -190428.2286 -155723.0668 298.7762 -24.8757 7.0689 561756.0140 3.0491 3.0321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4860000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4860000 WRITING COORDINATES TO RESTART FILE AT STEP 4860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12790.6 LDB: ============== END OF LOAD BALANCING =============== 12790.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12790.6 LDB: ============= START OF LOAD BALANCING ============== 12790.8 LDB: Largest compute 5797 load 0.024880 is 20.7% of average load 0.120309 LDB: Average compute 0.001358 is 1.1% of average load 0.120309 LDB: TIME 12790.8 LOAD: AVG 0.120309 MAX 0.16559 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.035 MB LDB: TIME 12790.8 LOAD: AVG 0.120309 MAX 0.16559 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: TIME 12790.8 LOAD: AVG 0.120309 MAX 0.16559 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: ============== END OF LOAD BALANCING =============== 12790.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12790.8 PRESSURE: 4861000 -19.6387 -75.3095 -12.9221 -75.3102 -175.528 -141.488 -12.9225 -141.488 -93.051 GPRESSURE: 4861000 -1.07485 -1.21913 -7.65253 -128.471 -99.1444 -138.044 -54.0732 -138.105 -94.149 PRESSAVG: 4861000 17.208 -16.2062 -4.41624 -16.2063 12.1657 0.169266 -4.41625 0.16928 -34.5292 GPRESSAVG: 4861000 17.015 -16.3327 -3.53794 -15.9732 12.2709 -0.240454 -5.01033 0.628645 -34.4817 TIMING: 4861000 CPU: 12789, 0.00271874/step Wall: 12789, 0.00271874/step, 3.881 hours remaining, 212.226562 MB of memory in use. ENERGY: 4861000 679.8002 1886.9596 1824.9936 95.5584 -213188.6964 18041.3804 0.0000 0.0000 34480.9010 -156179.1032 298.5038 -190660.0043 -156079.1364 298.0126 -96.0726 -64.7894 560410.6982 -1.7185 -1.7319 PRESSURE: 4862000 -157.27 66.4632 13.517 66.464 145.783 -10.9386 13.5174 -10.9369 -196.828 GPRESSURE: 4862000 -85.0493 42.5633 -64.3702 63.343 193.258 -20.8606 77.7562 -7.86785 -212.47 PRESSAVG: 4862000 -9.29333 -18.9532 1.70274 -18.9532 15.6687 10.3784 1.70272 10.3784 0.587018 GPRESSAVG: 4862000 -9.35636 -19.0088 0.808383 -19.2573 15.6081 10.5973 2.02701 9.74085 0.418339 TIMING: 4862000 CPU: 12791.6, 0.00260078/step Wall: 12791.6, 0.00260078/step, 3.71189 hours remaining, 212.226562 MB of memory in use. ENERGY: 4862000 645.3074 1844.1878 1819.1049 106.4680 -212973.8042 18110.9362 0.0000 0.0000 34188.7860 -156259.0139 295.9749 -190447.7999 -156160.1111 297.6264 -69.4382 -34.7540 561499.9304 2.3208 2.2233 PRESSURE: 4863000 -29.7488 -91.8549 -28.3173 -91.855 25.6588 1.90614 -28.3189 1.90696 6.32325 GPRESSURE: 4863000 22.7641 -68.9957 37.9564 -106.487 3.29531 25.4841 -37.4048 -20.6521 73.1808 PRESSAVG: 4863000 35.5062 22.5628 4.44634 22.5627 -23.9232 -6.829 4.4463 -6.82898 -26.2882 GPRESSAVG: 4863000 35.6981 22.6307 4.97828 22.6272 -24.1247 -7.26954 4.3076 -6.45765 -25.8701 TIMING: 4863000 CPU: 12794.2, 0.00259394/step Wall: 12794.2, 0.00259394/step, 3.7014 hours remaining, 212.226562 MB of memory in use. ENERGY: 4863000 633.5952 1861.6927 1844.6706 108.6139 -213078.4541 18220.2028 0.0000 0.0000 34440.0565 -155969.6225 298.1502 -190409.6790 -155876.4678 298.0755 0.7444 33.0801 564376.2850 -4.9017 -4.7656 PRESSURE: 4864000 96.0489 24.3982 -369.351 24.3983 5.03565 106.852 -369.35 106.852 203.741 GPRESSURE: 4864000 129.268 84.3914 -233.289 7.43919 92.0268 117.808 -329.935 113.561 182.441 PRESSAVG: 4864000 -1.41226 1.18872 -52.3361 1.1887 18.5294 -6.02754 -52.3361 -6.02749 -8.46948 GPRESSAVG: 4864000 -1.42088 1.4426 -52.4881 1.15915 18.8304 -5.67379 -51.8149 -6.41241 -8.8282 TIMING: 4864000 CPU: 12796.8, 0.00259507/step Wall: 12796.8, 0.00259507/step, 3.7023 hours remaining, 212.226562 MB of memory in use. ENERGY: 4864000 618.2018 1847.0338 1815.7624 109.1390 -213155.4828 18213.6448 0.0000 0.0000 34569.8002 -155981.9007 299.2734 -190551.7010 -155892.6863 298.3556 101.6085 134.5786 561213.8237 2.8826 2.8604 LDB: ============= START OF LOAD BALANCING ============== 12801 LDB: ============== END OF LOAD BALANCING =============== 12801 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12801 LDB: ============= START OF LOAD BALANCING ============== 12801.2 LDB: Largest compute 5797 load 0.023271 is 19.3% of average load 0.120440 LDB: Average compute 0.001358 is 1.1% of average load 0.120440 LDB: TIME 12801.2 LOAD: AVG 0.12044 MAX 0.16527 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 12801.2 LOAD: AVG 0.12044 MAX 0.16527 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 12801.2 LOAD: AVG 0.12044 MAX 0.16527 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12801.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12801.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4865000 WRITING COORDINATES TO RESTART FILE AT STEP 4865000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4865000 186.399 53.5615 117.254 53.562 -59.6407 80.9557 117.254 80.9561 -114.707 GPRESSURE: 4865000 215.304 -33.8521 78.4933 37.0324 -72.9528 98.7289 114.854 75.7076 -35.5863 PRESSAVG: 4865000 8.97812 -29.3724 -35.8396 -29.3724 2.79024 24.3638 -35.8395 24.3638 -13.95 GPRESSAVG: 4865000 8.98108 -29.7309 -35.6807 -29.3147 2.69829 24.445 -35.7543 24.8318 -13.6614 TIMING: 4865000 CPU: 12799.4, 0.00261873/step Wall: 12799.4, 0.00261873/step, 3.73532 hours remaining, 210.238281 MB of memory in use. ENERGY: 4865000 657.7301 1894.1482 1871.9112 104.8716 -213461.1563 18277.9158 0.0000 0.0000 34540.2120 -156114.3674 299.0173 -190654.5793 -156020.6128 298.5798 4.0172 35.5883 560793.7989 -0.7272 -0.6607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4865000 WRITING VELOCITIES TO RESTART FILE AT STEP 4865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4866000 -82.4973 -16.7867 129.585 -16.7874 136.107 -86.6166 129.585 -86.6151 3.82226 GPRESSURE: 4866000 -50.5719 -72.6092 195.923 -18.9169 184.068 71.0773 4.13267 -171.248 30.1152 PRESSAVG: 4866000 -17.1182 -9.96566 20.4471 -9.96567 22.3683 -6.30996 20.4471 -6.30994 -12.7359 GPRESSAVG: 4866000 -17.2864 -9.76062 20.0639 -9.84833 22.3497 -6.10154 20.2948 -6.54851 -12.693 TIMING: 4866000 CPU: 12802.1, 0.00260571/step Wall: 12802.1, 0.00260571/step, 3.71603 hours remaining, 210.238281 MB of memory in use. ENERGY: 4866000 619.7765 1860.9350 1850.5810 100.7973 -213160.6081 18326.7237 0.0000 0.0000 34263.5412 -156138.2533 296.6221 -190401.7945 -156040.9393 297.8475 19.1440 54.5372 563015.4878 -2.4952 -2.5432 PRESSURE: 4867000 62.5019 28.9743 -36.4141 28.9748 -59.1661 108.021 -36.4124 108.021 108.076 GPRESSURE: 4867000 133.584 46.0929 -5.60782 17.6512 -121.517 76.6398 2.87891 121.592 196.08 PRESSAVG: 4867000 -29.3259 26.2749 2.32129 26.2749 33.2968 34.2604 2.32129 34.2604 1.58634 GPRESSAVG: 4867000 -29.1945 26.0362 2.81296 26.5668 33.0475 34.0618 2.53669 33.8759 1.59113 TIMING: 4867000 CPU: 12804.6, 0.00258832/step Wall: 12804.6, 0.00258832/step, 3.69051 hours remaining, 210.238281 MB of memory in use. ENERGY: 4867000 604.9390 1861.1732 1837.4348 109.8228 -213559.1577 18223.9791 0.0000 0.0000 34435.7446 -156486.0641 298.1129 -190921.8087 -156386.5809 297.5373 37.1374 69.3824 560206.0614 1.8524 1.8147 PRESSURE: 4868000 156.467 -36.9922 38.4639 -36.9903 -18.8415 -73.5379 38.4638 -73.5382 270.773 GPRESSURE: 4868000 140.802 -68.6093 -0.0590393 -89.8721 24.5443 -2.3853 19.1351 -27.1413 355.738 PRESSAVG: 4868000 4.12605 23.0516 -0.0880892 23.0516 -4.59904 -8.76225 -0.0880911 -8.76222 4.86398 GPRESSAVG: 4868000 3.99319 23.1713 -0.339162 22.4269 -4.41372 -8.87093 -0.382082 -8.28872 4.89974 TIMING: 4868000 CPU: 12807.2, 0.00259571/step Wall: 12807.2, 0.00259571/step, 3.70033 hours remaining, 210.238281 MB of memory in use. ENERGY: 4868000 646.4880 1866.9218 1852.5768 98.6338 -213105.2978 18418.7617 0.0000 0.0000 34509.6247 -155712.2909 298.7525 -190221.9157 -155619.2122 298.2409 136.1328 173.6947 561550.5342 1.4637 1.4931 LDB: ============= START OF LOAD BALANCING ============== 12811.4 LDB: ============== END OF LOAD BALANCING =============== 12811.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12811.4 LDB: ============= START OF LOAD BALANCING ============== 12811.6 LDB: Largest compute 5797 load 0.023957 is 19.9% of average load 0.120361 LDB: Average compute 0.001358 is 1.1% of average load 0.120361 LDB: TIME 12811.6 LOAD: AVG 0.120361 MAX 0.164042 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.129 MB LDB: TIME 12811.6 LOAD: AVG 0.120361 MAX 0.164042 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.129 MB LDB: TIME 12811.6 LOAD: AVG 0.120361 MAX 0.164042 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.129 MB LDB: ============== END OF LOAD BALANCING =============== 12811.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12811.7 PRESSURE: 4869000 101.149 48.9305 91.7975 48.9304 158.345 -45.7238 91.7965 -45.7233 65.3781 GPRESSURE: 4869000 107.404 185.312 97.9807 -45.0973 230.616 6.38734 52.6569 -109.909 73.933 PRESSAVG: 4869000 -12.2492 19.7056 7.39953 19.7056 16.724 -23.0386 7.39952 -23.0386 1.69226 GPRESSAVG: 4869000 -11.9716 20.1502 7.60002 19.8014 16.6055 -22.791 7.57295 -23.2551 1.69999 TIMING: 4869000 CPU: 12809.8, 0.00260851/step Wall: 12809.8, 0.00260851/step, 3.71785 hours remaining, 211.128906 MB of memory in use. ENERGY: 4869000 641.9029 1894.4180 1843.5393 100.4193 -213349.1827 18366.1247 0.0000 0.0000 34799.0709 -155703.7076 301.2582 -190502.7785 -155607.3187 298.8949 108.2910 137.3175 561397.1955 2.0557 2.1113 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4870000 WRITING COORDINATES TO RESTART FILE AT STEP 4870000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4870000 -153.651 -141.089 131.861 -141.088 115.449 -50.8294 131.86 -50.8282 -87.5827 GPRESSURE: 4870000 -67.1625 -70.9687 119.691 -214.35 96.7674 43.9281 139.758 -71.7564 -54.224 PRESSAVG: 4870000 -21.5841 -18.3586 14.4972 -18.3586 -0.803449 -4.9152 14.4972 -4.91517 19.7513 GPRESSAVG: 4870000 -21.5614 -18.3432 14.4235 -18.2183 -0.651187 -5.52914 14.3777 -4.43791 19.7918 TIMING: 4870000 CPU: 12813.2, 0.00335042/step Wall: 12813.2, 0.00335042/step, 4.77435 hours remaining, 211.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4870000 631.1526 1862.3063 1875.6242 113.3772 -212414.0334 17948.2077 0.0000 0.0000 34586.6051 -155396.7604 299.4189 -189983.3655 -155300.4684 300.0817 -41.9280 -8.2064 562105.3433 -0.8788 -0.8069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4870000 WRITING VELOCITIES TO RESTART FILE AT STEP 4870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4871000 -228.09 9.64119 23.7563 9.64174 -355.945 132.995 23.7552 132.995 -294.74 GPRESSURE: 4871000 -195.243 34.5233 38.3273 -11.1311 -317.276 68.7139 1.43811 137.407 -251.148 PRESSAVG: 4871000 -69.2844 14.2529 0.251163 14.2529 3.48936 5.33063 0.251126 5.33061 67.4386 GPRESSAVG: 4871000 -69.4139 14.0208 0.0942668 14.1635 3.53822 6.16348 0.3512 5.20089 67.515 TIMING: 4871000 CPU: 12815.8, 0.00262478/step Wall: 12815.8, 0.00262478/step, 3.73959 hours remaining, 211.457031 MB of memory in use. ENERGY: 4871000 699.4214 1881.2407 1857.1490 111.2762 -212349.5277 17780.9433 0.0000 0.0000 34652.9391 -155366.5581 299.9932 -190019.4972 -155266.3172 299.5807 -292.9249 -254.5559 563392.7102 0.5478 0.5464 PRESSURE: 4872000 8.43817 -62.094 111.583 -62.093 -210.993 -44.6104 111.583 -44.6108 -228.01 GPRESSURE: 4872000 51.8585 28.7023 164.741 1.09128 -173.265 -111.09 122.757 -11.9906 -194.719 PRESSAVG: 4872000 -27.6235 28.0835 11.3252 28.0834 9.23576 10.3996 11.3252 10.3996 13.2076 GPRESSAVG: 4872000 -27.9638 28.1359 11.6512 28.0119 9.38375 10.1196 10.9477 10.5419 13.1022 TIMING: 4872000 CPU: 12818.4, 0.00259226/step Wall: 12818.4, 0.00259226/step, 3.69254 hours remaining, 211.457031 MB of memory in use. ENERGY: 4872000 658.4759 1903.6488 1831.2078 104.1787 -212443.8744 17953.2924 0.0000 0.0000 34743.1377 -155249.9332 300.7740 -189993.0709 -155151.1321 299.5841 -143.5214 -105.3752 563358.2054 -1.7267 -1.8259 LDB: ============= START OF LOAD BALANCING ============== 12822.6 LDB: ============== END OF LOAD BALANCING =============== 12822.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12822.6 LDB: ============= START OF LOAD BALANCING ============== 12822.8 LDB: Largest compute 5797 load 0.024812 is 20.6% of average load 0.120322 LDB: Average compute 0.001356 is 1.1% of average load 0.120322 LDB: TIME 12822.8 LOAD: AVG 0.120322 MAX 0.166898 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.828 MB LDB: TIME 12822.8 LOAD: AVG 0.120322 MAX 0.166898 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: TIME 12822.8 LOAD: AVG 0.120322 MAX 0.166898 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12822.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12822.8 PRESSURE: 4873000 95.7347 23.7454 64.9879 23.7454 57.2274 -35.5556 64.9887 -35.5561 -53.526 GPRESSURE: 4873000 176.359 17.9292 156.109 -5.87377 81.2929 -22.4978 19.4422 -26.7389 -57.7916 PRESSAVG: 4873000 -0.174156 15.3085 13.1741 15.3085 1.00896 -16.8332 13.1741 -16.8332 22.4529 GPRESSAVG: 4873000 -0.133968 15.3561 12.9998 15.8587 0.866391 -17.0863 13.5821 -17.0175 22.5733 TIMING: 4873000 CPU: 12821, 0.00260791/step Wall: 12821, 0.00260791/step, 3.71409 hours remaining, 212.296875 MB of memory in use. ENERGY: 4873000 644.5238 1878.7464 1826.9524 104.3175 -212624.6437 18091.4137 0.0000 0.0000 34749.1933 -155329.4966 300.8264 -190078.6899 -155230.1547 300.6390 33.1454 66.6201 562932.5833 7.7626 7.7686 PRESSURE: 4874000 -179.446 144.603 224.153 144.604 6.81118 -32.8179 224.154 -32.8182 66.529 GPRESSURE: 4874000 -121.989 90.4914 253.9 242.174 55.3329 -13.8447 216.501 -50.0676 55.9714 PRESSAVG: 4874000 -14.5118 -25.6966 24.1297 -25.6966 -50.786 16.7159 24.1297 16.7159 27.8653 GPRESSAVG: 4874000 -14.2953 -26.1236 24.0644 -25.5281 -50.9641 17.213 23.6155 16.0437 27.7506 TIMING: 4874000 CPU: 12823.6, 0.00260334/step Wall: 12823.6, 0.00260334/step, 3.70686 hours remaining, 212.500000 MB of memory in use. ENERGY: 4874000 624.3216 1862.1440 1822.7376 102.5623 -212753.2090 18324.3569 0.0000 0.0000 34847.9455 -155169.1412 301.6813 -190017.0867 -155071.9952 301.1378 -35.3687 -3.5615 564895.1708 -12.4775 -12.5029 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4875000 WRITING COORDINATES TO RESTART FILE AT STEP 4875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4875000 -154.031 -116.658 125.021 -116.658 -56.4916 119.22 125.021 119.219 -305.204 GPRESSURE: 4875000 -136.249 -155.013 180.197 -43.7316 6.10362 201.905 80.2133 78.2279 -289.223 PRESSAVG: 4875000 2.20525 -3.29177 22.1292 -3.29176 -11.3424 7.67456 22.1292 7.67459 -2.29817 GPRESSAVG: 4875000 2.02231 -3.22356 22.4235 -3.11739 -11.1929 7.18747 22.3151 7.77751 -2.09956 TIMING: 4875000 CPU: 12826.3, 0.00264418/step Wall: 12826.3, 0.00264418/step, 3.76428 hours remaining, 212.500000 MB of memory in use. ENERGY: 4875000 629.6934 1898.4098 1840.2781 106.1522 -212514.6835 17864.2016 0.0000 0.0000 34514.7314 -155661.2171 298.7967 -190175.9485 -155566.8589 300.0921 -171.9087 -139.7896 562561.7419 -3.8118 -3.7567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4875000 PRESSURE: 4876000 63.298 39.8073 26.6539 39.8066 -91.4678 -22.9719 26.6536 -22.9702 -36.2788 GPRESSURE: 4876000 115.96 38.1169 -25.6885 21.6235 -114.674 -5.97549 -24.1204 14.5362 42.0771 PRESSAVG: 4876000 26.9972 36.0563 -13.6874 36.0563 -18.3988 -4.85757 -13.6874 -4.85753 -14.9785 GPRESSAVG: 4876000 26.7579 36.2932 -14.0733 35.8551 -18.4976 -4.76414 -13.7607 -4.32396 -14.7134 TIMING: 4876000 CPU: 12828.9, 0.00259084/step Wall: 12828.9, 0.00259084/step, 3.68763 hours remaining, 212.500000 MB of memory in use. ENERGY: 4876000 675.6557 1837.6041 1824.1544 117.8358 -212621.1241 18096.2576 0.0000 0.0000 34630.2891 -155439.3273 299.7971 -190069.6164 -155347.6899 299.9832 -21.4829 14.4544 562042.6632 -2.1267 -2.1511 LDB: ============= START OF LOAD BALANCING ============== 12833 LDB: ============== END OF LOAD BALANCING =============== 12833 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12833 LDB: ============= START OF LOAD BALANCING ============== 12833.3 LDB: Largest compute 5797 load 0.023801 is 19.8% of average load 0.120339 LDB: Average compute 0.001357 is 1.1% of average load 0.120339 LDB: TIME 12833.3 LOAD: AVG 0.120339 MAX 0.165083 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.398 MB LDB: TIME 12833.3 LOAD: AVG 0.120339 MAX 0.165083 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: TIME 12833.3 LOAD: AVG 0.120339 MAX 0.165083 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12833.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12833.3 PRESSURE: 4877000 -102.538 17.0926 -222.084 17.0934 -59.0768 -36.4973 -222.083 -36.4992 1.52521 GPRESSURE: 4877000 -133.089 13.4421 -189.493 78.0568 19.465 -103.102 -259.634 9.59733 70.4756 PRESSAVG: 4877000 33.6167 19.4471 -22.3422 19.4471 28.7764 26.2533 -22.3422 26.2533 -46.4675 GPRESSAVG: 4877000 33.7649 19.0484 -21.8579 19.3482 28.6899 25.7626 -21.9486 26.0704 -46.6865 TIMING: 4877000 CPU: 12831.5, 0.00261152/step Wall: 12831.5, 0.00261152/step, 3.71634 hours remaining, 213.574219 MB of memory in use. ENERGY: 4877000 619.1780 1849.2225 1842.2816 112.6928 -212674.5106 18019.1506 0.0000 0.0000 34750.2193 -155481.7658 300.8353 -190231.9851 -155386.1341 300.4446 -53.3631 -14.3829 562318.0485 5.3085 5.2561 PRESSURE: 4878000 -138.362 -9.315 -32.2449 -9.31655 -271.591 -18.7795 -32.2449 -18.7792 -60.0108 GPRESSURE: 4878000 -147.095 -6.59329 3.65987 -42.343 -177.553 -57.6957 -128.607 65.5127 -35.4685 PRESSAVG: 4878000 16.7538 -12.7768 -18.7873 -12.7768 7.7044 -15.3272 -18.7873 -15.3272 -8.35548 GPRESSAVG: 4878000 16.9791 -12.6478 -19.2981 -12.3952 7.50558 -14.9518 -18.918 -15.0045 -8.47725 TIMING: 4878000 CPU: 12834.1, 0.00259572/step Wall: 12834.1, 0.00259572/step, 3.69314 hours remaining, 213.574219 MB of memory in use. ENERGY: 4878000 635.0515 1880.0665 1830.1706 120.7305 -212558.8221 17972.4612 0.0000 0.0000 34645.2325 -155475.1093 299.9264 -190120.3418 -155378.3666 300.6713 -156.6547 -120.0388 563291.6585 5.3676 5.3358 PRESSURE: 4879000 102.068 -83.6616 207.356 -83.6619 -197.356 98.5425 207.357 98.5433 -241.654 GPRESSURE: 4879000 110.609 -81.6969 310.125 -111.049 -124.07 200.405 117.726 87.873 -225.68 PRESSAVG: 4879000 14.2705 20.3504 11.1032 20.3504 6.64967 -21.4069 11.1032 -21.4069 -23.9002 GPRESSAVG: 4879000 13.9903 20.6543 11.3383 20.3333 6.44593 -21.1848 11.1441 -21.5955 -23.2495 TIMING: 4879000 CPU: 12836.7, 0.00259399/step Wall: 12836.7, 0.00259399/step, 3.68996 hours remaining, 213.574219 MB of memory in use. ENERGY: 4879000 618.3728 1864.8897 1850.3050 107.3155 -212504.1361 18042.7143 0.0000 0.0000 34424.8458 -155595.6930 298.0185 -190020.5388 -155496.7503 299.8796 -112.3140 -79.7136 564548.5020 -0.9933 -0.9378 PRESSURE: 4880000 87.7988 24.6477 31.0824 24.6477 -368.927 109.519 31.0824 109.52 -125.014 GPRESSURE: 4880000 104.077 -0.667536 31.9823 65.6535 -297.144 119.466 -19.5873 168.779 -123.347 PRESSAVG: 4880000 41.5499 3.19213 -0.544332 3.19214 -7.10412 8.88727 -0.544352 8.88729 -28.5161 GPRESSAVG: 4880000 41.7364 3.21227 -0.734847 3.42087 -7.07184 8.68507 -1.08167 8.95931 -28.8798 TIMING: 4880000 CPU: 12839.2, 0.00258401/step Wall: 12839.2, 0.00258401/step, 3.67504 hours remaining, 213.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4880000 608.4203 1949.0517 1855.6772 103.8176 -213174.5462 18165.0278 0.0000 0.0000 34568.8141 -155923.7375 299.2649 -190492.5516 -155831.5536 299.1204 -135.3805 -105.4713 563398.3588 1.9766 1.9283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4880000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4880000 WRITING COORDINATES TO RESTART FILE AT STEP 4880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12843.4 LDB: ============== END OF LOAD BALANCING =============== 12843.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12843.4 LDB: ============= START OF LOAD BALANCING ============== 12843.7 LDB: Largest compute 5797 load 0.024105 is 20.0% of average load 0.120253 LDB: Average compute 0.001363 is 1.1% of average load 0.120253 LDB: TIME 12843.7 LOAD: AVG 0.120253 MAX 0.165642 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.797 MB LDB: TIME 12843.7 LOAD: AVG 0.120253 MAX 0.165642 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.945 MB LDB: TIME 12843.7 LOAD: AVG 0.120253 MAX 0.165642 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12843.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12843.7 PRESSURE: 4881000 84.5248 141.075 11.4798 141.075 -15.5252 71.8176 11.4803 71.8178 -197.406 GPRESSURE: 4881000 147.738 79.8723 -15.4224 153.956 -13.5378 -3.96068 63.2677 221.388 -162.479 PRESSAVG: 4881000 -49.94 -7.36419 17.8345 -7.36419 -13.9987 -3.10858 17.8345 -3.10864 69.6292 GPRESSAVG: 4881000 -49.9826 -7.74408 18.5532 -7.21239 -13.7924 -3.31 17.8296 -3.17935 69.5774 TIMING: 4881000 CPU: 12841.9, 0.00263353/step Wall: 12841.9, 0.00263353/step, 3.74474 hours remaining, 210.882812 MB of memory in use. ENERGY: 4881000 652.8301 1928.8283 1846.1215 106.5728 -212860.3778 18162.1070 0.0000 0.0000 34478.5563 -155685.3617 298.4835 -190163.9180 -155591.0535 298.6398 -42.8020 -9.4261 563201.5018 1.8968 1.9341 PRESSURE: 4882000 -197.043 57.1882 99.4375 57.1877 247.732 13.0546 99.4378 13.0539 132.106 GPRESSURE: 4882000 -154.203 70.9645 15.796 35.6629 280.562 35.3828 97.1205 -40.5002 153.82 PRESSAVG: 4882000 -7.51638 -8.19978 0.729715 -8.19978 -4.89204 -12.6237 0.729675 -12.6237 0.0707573 GPRESSAVG: 4882000 -7.48606 -7.91278 0.579169 -8.48972 -4.79366 -12.4156 0.982793 -12.9383 0.0164 TIMING: 4882000 CPU: 12844.5, 0.00259688/step Wall: 12844.5, 0.00259688/step, 3.6919 hours remaining, 210.882812 MB of memory in use. ENERGY: 4882000 625.9140 1903.2709 1824.9636 115.1191 -212891.6097 18235.8123 0.0000 0.0000 34244.7136 -155941.8161 296.4591 -190186.5298 -155851.8051 298.6716 60.9315 93.3931 562235.2101 -4.1126 -4.0878 PRESSURE: 4883000 -22.0628 112.931 3.44418 112.93 -263.141 54.0961 3.44404 54.096 -529.278 GPRESSURE: 4883000 24.8815 116.827 58.2688 95.8386 -228.736 22.7411 -31.0204 84.1476 -505.813 PRESSAVG: 4883000 5.46034 -26.9711 -19.0147 -26.971 -31.1164 27.0902 -19.0147 27.0903 31.4116 GPRESSAVG: 4883000 5.29622 -27.419 -19.2563 -26.5788 -31.1773 26.8171 -19.0011 27.247 31.5835 TIMING: 4883000 CPU: 12847.1, 0.0025929/step Wall: 12847.1, 0.0025929/step, 3.68552 hours remaining, 210.882812 MB of memory in use. ENERGY: 4883000 619.8597 1873.9982 1863.0378 102.2269 -212512.9030 17785.6265 0.0000 0.0000 34539.7368 -155728.4171 299.0132 -190268.1539 -155640.5624 298.8086 -271.4940 -236.5559 564433.2932 1.9185 1.9008 PRESSURE: 4884000 338.339 50.7485 102.26 50.7475 -24.9934 -53.5143 102.26 -53.5137 -137.29 GPRESSURE: 4884000 273.338 79.6215 97.4795 48.5953 73.1518 -26.1034 56.6242 -34.8909 -72.626 PRESSAVG: 4884000 17.3756 3.06527 -12.746 3.06529 -27.3095 -1.90371 -12.746 -1.90372 0.607382 GPRESSAVG: 4884000 17.2956 3.79195 -12.9016 2.49342 -27.2455 -2.04954 -13.0209 -1.25663 0.834004 TIMING: 4884000 CPU: 12849.7, 0.00259071/step Wall: 12849.7, 0.00259071/step, 3.68169 hours remaining, 210.882812 MB of memory in use. ENERGY: 4884000 627.9767 1894.4046 1857.8422 112.3547 -212782.1958 18166.9936 0.0000 0.0000 34411.7739 -155710.8500 297.9054 -190122.6239 -155614.8097 299.1963 58.6849 91.2880 560920.3160 -3.1088 -3.0386 LDB: ============= START OF LOAD BALANCING ============== 12853.8 LDB: ============== END OF LOAD BALANCING =============== 12853.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12853.8 LDB: ============= START OF LOAD BALANCING ============== 12854.1 LDB: Largest compute 5797 load 0.023870 is 19.8% of average load 0.120392 LDB: Average compute 0.001364 is 1.1% of average load 0.120392 LDB: TIME 12854.1 LOAD: AVG 0.120392 MAX 0.164095 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 12854.1 LOAD: AVG 0.120392 MAX 0.164095 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 12854.1 LOAD: AVG 0.120392 MAX 0.164095 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 12854.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12854.1 PRESSURE: 4885000 -312.178 -160.177 53.5654 -160.177 79.3877 102.257 53.5663 102.257 -139.04 GPRESSURE: 4885000 -257.76 -164.045 -0.694175 -69.788 82.161 19.7158 76.6371 103.96 -91.1557 PRESSAVG: 4885000 21.4688 31.8144 -6.3289 31.8145 -8.17233 -2.40573 -6.32891 -2.40575 -2.90423 GPRESSAVG: 4885000 21.5937 32.2268 -6.61696 31.478 -8.30047 -2.25134 -5.93451 -3.05876 -3.0892 TIMING: 4885000 CPU: 12852.3, 0.00260615/step Wall: 12852.3, 0.00260615/step, 3.7029 hours remaining, 211.527344 MB of memory in use. ENERGY: 4885000 633.3490 1907.8952 1840.4974 111.6761 -212614.6945 17932.7223 0.0000 0.0000 34613.3973 -155575.1571 299.6508 -190188.5544 -155472.7876 299.6217 -123.9434 -88.9182 562628.1530 3.4641 3.4013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4885000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4885000 WRITING COORDINATES TO RESTART FILE AT STEP 4885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4886000 -215.225 90.6836 0.255456 90.6841 152.492 149.091 0.255986 149.093 111.492 GPRESSURE: 4886000 -205.87 86.8847 49.2962 105.305 207.442 70.498 -36.5358 140.339 146.538 PRESSAVG: 4886000 -2.21614 17.4834 -24.2689 17.4834 34.2961 27.4844 -24.2689 27.4844 -26.587 GPRESSAVG: 4886000 -2.38005 16.856 -23.6197 18.3046 34.3087 27.4188 -24.8603 27.6203 -26.491 TIMING: 4886000 CPU: 12854.9, 0.00267484/step Wall: 12854.9, 0.00267484/step, 3.79976 hours remaining, 211.785156 MB of memory in use. ENERGY: 4886000 625.8912 1885.7714 1829.8988 96.0911 -212631.2856 18146.8334 0.0000 0.0000 34530.5660 -155516.2336 298.9338 -190046.7997 -155417.6864 299.7311 16.2528 49.3700 562580.0837 1.8310 1.8125 PRESSURE: 4887000 -137.377 -28.8646 -183.006 -28.8649 -50.018 -185.227 -183.006 -185.227 203.2 GPRESSURE: 4887000 -55.8443 -82.5431 -182.156 9.67415 -44.4024 -233.067 -139.771 -160.896 213.634 PRESSAVG: 4887000 -44.4272 -2.94951 5.49387 -2.94951 24.2649 -10.2432 5.49388 -10.2432 3.27351 GPRESSAVG: 4887000 -44.5116 -2.33705 4.89734 -3.51241 24.2838 -10.1906 5.99364 -10.419 3.28948 TIMING: 4887000 CPU: 12857.5, 0.0026004/step Wall: 12857.5, 0.0026004/step, 3.6933 hours remaining, 211.785156 MB of memory in use. ENERGY: 4887000 585.5117 1885.6200 1854.3967 99.1518 -212708.1684 17958.4745 0.0000 0.0000 34636.3388 -155688.6750 299.8494 -190325.0138 -155603.8472 299.1768 5.2683 37.7958 561467.6025 -5.6296 -5.6461 PRESSURE: 4888000 -199.883 66.3939 -104.845 66.3954 -148.61 156.816 -104.845 156.816 -199.905 GPRESSURE: 4888000 -149.931 34.0784 -115.913 158.977 -122.842 92.808 -79.8295 91.8283 -170.208 PRESSAVG: 4888000 28.4882 5.19975 8.06007 5.19977 6.50029 -13.5049 8.06006 -13.505 -38.2887 GPRESSAVG: 4888000 28.6733 5.32663 8.47709 5.39143 6.41326 -13.5388 7.70152 -13.8049 -38.3692 TIMING: 4888000 CPU: 12860.1, 0.00258992/step Wall: 12860.1, 0.00258992/step, 3.67769 hours remaining, 211.785156 MB of memory in use. ENERGY: 4888000 646.2626 1917.5915 1839.9750 100.6568 -212775.1944 17900.3874 0.0000 0.0000 34756.2605 -155614.0606 300.8876 -190370.3211 -155521.4806 299.6039 -182.7994 -147.6607 562734.3087 -1.1001 -1.0942 LDB: ============= START OF LOAD BALANCING ============== 12864.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12864.3 LDB: =============== DONE WITH MIGRATION ================ 12864.3 LDB: ============= START OF LOAD BALANCING ============== 12864.5 LDB: Largest compute 5797 load 0.023818 is 19.8% of average load 0.120287 LDB: Average compute 0.001357 is 1.1% of average load 0.120287 LDB: TIME 12864.5 LOAD: AVG 0.120287 MAX 0.166094 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.555 MB LDB: TIME 12864.5 LOAD: AVG 0.120287 MAX 0.166094 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.555 MB LDB: TIME 12864.5 LOAD: AVG 0.120287 MAX 0.166094 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12864.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12864.5 PRESSURE: 4889000 -416.309 97.6763 118.801 97.6752 -226.058 -66.2343 118.803 -66.235 66.8775 GPRESSURE: 4889000 -338.254 149.654 96.6734 119.564 -211.188 -67.5467 31.647 -91.4996 75.8076 PRESSAVG: 4889000 -27.4511 -21.2251 6.72877 -21.2251 10.815 21.694 6.72878 21.694 12.417 GPRESSAVG: 4889000 -27.4724 -21.4237 6.7473 -21.4493 10.7907 21.7969 6.99403 21.919 12.7959 TIMING: 4889000 CPU: 12862.7, 0.00261273/step Wall: 12862.7, 0.00261273/step, 3.70934 hours remaining, 211.066406 MB of memory in use. ENERGY: 4889000 657.1928 1893.4062 1831.9245 108.0014 -212885.1808 17998.3503 0.0000 0.0000 34417.9143 -155978.3914 297.9585 -190396.3057 -155893.1895 299.5563 -191.8299 -157.8780 561127.7644 -1.4064 -1.2953 PRESSURE: 4890000 -295.277 -130.002 39.3903 -130.001 -199.014 -153.098 39.3889 -153.098 -9.09573 GPRESSURE: 4890000 -184.543 -108.02 -25.1608 -176.963 -144.476 -102.459 62.1662 -136.269 -66.2365 PRESSAVG: 4890000 0.828882 13.6591 9.22466 13.6591 28.8718 27.1232 9.22466 27.1232 -22.2621 GPRESSAVG: 4890000 0.944254 13.5303 9.414 13.727 28.9552 27.3744 9.14284 26.931 -22.4419 TIMING: 4890000 CPU: 12865.3, 0.00259348/step Wall: 12865.3, 0.00259348/step, 3.68129 hours remaining, 211.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4890000 656.0526 1881.7207 1873.9269 114.0185 -213006.3550 18045.8237 0.0000 0.0000 34773.9941 -155660.8184 301.0411 -190434.8125 -155562.1777 299.0318 -167.7955 -131.7516 562057.7586 2.4795 2.4858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4890000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4890000 WRITING COORDINATES TO RESTART FILE AT STEP 4890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4891000 -258.811 8.4508 -153.93 8.451 122.376 93.4451 -153.929 93.4454 85.2473 GPRESSURE: 4891000 -221.354 1.98881 -205.075 -68.1896 124.686 106.582 -124.944 8.94253 142.612 PRESSAVG: 4891000 -37.6054 17.4204 -17.6895 17.4204 27.1449 23.2844 -17.6895 23.2845 12.4089 GPRESSAVG: 4891000 -37.4658 17.5942 -17.8294 17.7167 26.9078 23.2146 -17.3728 23.5605 12.7951 TIMING: 4891000 CPU: 12868, 0.00263435/step Wall: 12868, 0.00263435/step, 3.73858 hours remaining, 211.066406 MB of memory in use. ENERGY: 4891000 643.0018 1873.4711 1854.7910 99.3950 -212872.1542 18046.8873 0.0000 0.0000 34888.8831 -155465.7248 302.0357 -190354.6079 -155375.5375 299.7847 -17.0625 15.3144 562203.0551 0.6495 0.7457 PRESSURE: 4892000 -148.215 103.287 81.5406 103.288 -56.1402 82.6282 81.5414 82.6282 135.945 GPRESSURE: 4892000 -101.421 45.2068 4.34948 128.916 -66.8975 176.038 43.8201 151.586 197.103 PRESSAVG: 4892000 -8.08096 -9.62854 2.60459 -9.62852 38.1061 -9.54486 2.60457 -9.54489 -26.0741 GPRESSAVG: 4892000 -8.12941 -10.1826 2.90231 -9.61993 37.9602 -9.02884 1.95624 -9.81597 -26.1198 TIMING: 4892000 CPU: 12870.6, 0.00260189/step Wall: 12870.6, 0.00260189/step, 3.6918 hours remaining, 211.066406 MB of memory in use. ENERGY: 4892000 627.6077 1919.6126 1851.4917 101.2481 -212849.1145 17934.8408 0.0000 0.0000 34725.5969 -155688.7167 300.6222 -190414.3135 -155595.7719 300.0724 -22.8035 9.5947 559124.4315 1.3170 1.2370 LDB: ============= START OF LOAD BALANCING ============== 12874.7 LDB: ============== END OF LOAD BALANCING =============== 12874.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12874.7 LDB: ============= START OF LOAD BALANCING ============== 12875 LDB: Largest compute 5797 load 0.025083 is 20.8% of average load 0.120338 LDB: Average compute 0.001363 is 1.1% of average load 0.120338 LDB: TIME 12875 LOAD: AVG 0.120338 MAX 0.165099 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 12875 LOAD: AVG 0.120338 MAX 0.165099 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 12875 LOAD: AVG 0.120338 MAX 0.165099 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12875 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12875 PRESSURE: 4893000 -194.748 -11.1126 14.0791 -11.1127 -125.151 16.0749 14.0784 16.076 -121.209 GPRESSURE: 4893000 -140.818 41.0306 17.577 -18.7344 -93.7304 92.5853 60.6282 -8.20374 -102.041 PRESSAVG: 4893000 18.6401 0.627513 1.57796 0.627522 -35.3054 9.83354 1.57795 9.83348 25.3915 GPRESSAVG: 4893000 18.5866 0.501223 1.46087 0.969547 -35.1825 9.61601 1.93236 9.92813 25.1114 TIMING: 4893000 CPU: 12873.2, 0.00261467/step Wall: 12873.2, 0.00261467/step, 3.70921 hours remaining, 211.066406 MB of memory in use. ENERGY: 4893000 665.3864 1861.7835 1856.1116 108.2491 -212763.8024 18114.0694 0.0000 0.0000 34627.5636 -155530.6389 299.7735 -190158.2025 -155441.0211 299.7578 -147.0363 -112.1964 563308.2367 2.9087 2.8385 PRESSURE: 4894000 -143.045 107.095 170.021 107.096 -261.398 142.256 170.021 142.257 -199.985 GPRESSURE: 4894000 -126.28 131.249 202.889 146.239 -226.04 126.297 115.337 167.868 -137.43 PRESSAVG: 4894000 39.0557 -21.4208 1.88237 -21.4208 -19.1013 4.80102 1.88236 4.80105 -12.7206 GPRESSAVG: 4894000 39.0582 -21.0493 1.89232 -21.9286 -18.9928 5.31254 1.47759 4.65435 -12.5456 TIMING: 4894000 CPU: 12875.8, 0.00259671/step Wall: 12875.8, 0.00259671/step, 3.683 hours remaining, 211.269531 MB of memory in use. ENERGY: 4894000 640.1503 1835.5446 1843.4142 105.3481 -212153.0827 17781.7246 0.0000 0.0000 34454.7698 -155492.1312 298.2776 -189946.9009 -155406.7322 300.3524 -201.4760 -163.2499 563934.1351 2.4113 2.5066 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4895000 WRITING COORDINATES TO RESTART FILE AT STEP 4895000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4895000 21.9536 -219.006 -114.978 -219.006 -24.3333 -61.194 -114.977 -61.1942 -251.942 GPRESSURE: 4895000 100.071 -198.051 -135.937 -210.788 -34.388 -50.6149 -75.9501 -100.843 -208.788 PRESSAVG: 4895000 17.6465 -4.06023 -41.6495 -4.06018 -2.44988 27.6482 -41.6495 27.6482 -19.9835 GPRESSAVG: 4895000 17.6578 -4.05006 -41.9921 -4.02245 -2.56078 27.2583 -40.9368 28.1421 -20.0474 TIMING: 4895000 CPU: 12878.4, 0.00260781/step Wall: 12878.4, 0.00260781/step, 3.69802 hours remaining, 211.269531 MB of memory in use. ENERGY: 4895000 643.0766 1846.0778 1858.6103 109.7332 -212526.7385 17972.3978 0.0000 0.0000 34435.4303 -155661.4124 298.1102 -190096.8427 -155561.4403 298.8981 -84.7739 -47.7017 562009.6827 -1.5956 -1.6501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4895000 WRITING VELOCITIES TO RESTART FILE AT STEP 4895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4896000 -101.94 61.5717 50.6688 61.5711 -142.777 1.99738 50.6694 1.99733 -60.4871 GPRESSURE: 4896000 -62.4883 4.33507 4.99599 88.1493 -155.567 -71.5732 53.7009 51.287 29.7835 PRESSAVG: 4896000 33.7563 -13.4005 -24.0181 -13.4005 -1.01711 -1.38569 -24.0181 -1.38569 -36.147 GPRESSAVG: 4896000 33.801 -13.3253 -23.7205 -13.4605 -0.889588 -1.25544 -24.4357 -1.46594 -36.4292 TIMING: 4896000 CPU: 12881, 0.00259649/step Wall: 12881, 0.00259649/step, 3.68125 hours remaining, 211.269531 MB of memory in use. ENERGY: 4896000 683.3977 1851.9577 1869.2691 105.7712 -212719.0220 18189.7441 0.0000 0.0000 34634.9216 -155383.9606 299.8372 -190018.8822 -155281.6254 299.7347 -101.7346 -62.7571 564370.7047 -1.1359 -1.1726 LDB: ============= START OF LOAD BALANCING ============== 12885.1 LDB: ============== END OF LOAD BALANCING =============== 12885.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12885.1 LDB: ============= START OF LOAD BALANCING ============== 12885.4 LDB: Largest compute 5797 load 0.025518 is 21.2% of average load 0.120186 LDB: Average compute 0.001370 is 1.1% of average load 0.120186 LDB: TIME 12885.4 LOAD: AVG 0.120186 MAX 0.163786 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 12885.4 LOAD: AVG 0.120186 MAX 0.163786 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.082 MB LDB: TIME 12885.4 LOAD: AVG 0.120186 MAX 0.163786 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.082 MB LDB: ============== END OF LOAD BALANCING =============== 12885.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12885.4 PRESSURE: 4897000 -125.612 7.08984 61.7474 7.08847 -160.438 -0.0915636 61.7469 -0.0906646 -235.128 GPRESSURE: 4897000 -122.627 -48.0371 62.2474 -12.5301 -112.722 -49.1918 1.1814 38.2752 -183.901 PRESSAVG: 4897000 -10.0972 -25.1414 -5.57075 -25.1414 -13.907 -37.6802 -5.57073 -37.6802 31.6953 GPRESSAVG: 4897000 -10.0505 -25.0369 -5.60978 -25.0722 -13.8885 -37.67 -5.33438 -37.7731 31.8158 TIMING: 4897000 CPU: 12883.6, 0.00260107/step Wall: 12883.6, 0.00260107/step, 3.68701 hours remaining, 212.812500 MB of memory in use. ENERGY: 4897000 634.5801 1888.9409 1885.5134 98.9807 -212701.6119 17983.8302 0.0000 0.0000 34575.2417 -155634.5249 299.3205 -190209.7666 -155546.2212 299.7517 -173.7259 -139.7498 562938.0041 2.5637 2.6256 PRESSURE: 4898000 -105.447 -164.629 213.173 -164.628 -169.656 -16.2685 213.173 -16.2687 21.6852 GPRESSURE: 4898000 -59.5492 -162.049 217.333 -215.66 -157.803 -12.1679 230.777 -27.0931 68.7261 PRESSAVG: 4898000 7.82936 -7.89352 24.3762 -7.89351 -19.4848 -2.73903 24.3762 -2.73902 19.5898 GPRESSAVG: 4898000 7.72548 -8.29648 24.5559 -7.51173 -19.5847 -2.79971 24.1101 -2.85465 19.7422 TIMING: 4898000 CPU: 12886.2, 0.00257441/step Wall: 12886.2, 0.00257441/step, 3.6485 hours remaining, 212.812500 MB of memory in use. ENERGY: 4898000 597.0215 1857.4275 1853.8339 111.9539 -213017.1413 18124.0707 0.0000 0.0000 34617.1610 -155855.6728 299.6834 -190472.8338 -155759.2961 299.3879 -84.4728 -49.5419 561985.3947 2.6448 2.6277 PRESSURE: 4899000 -337.397 45.5629 -119.182 45.5636 -20.4046 55.5295 -119.181 55.5286 -260.036 GPRESSURE: 4899000 -286.38 -57.0645 -187.948 101.734 39.5277 70.753 -93.451 17.4962 -277.438 PRESSAVG: 4899000 17.045 -24.9773 37.5233 -24.9773 -20.9303 -17.0457 37.5233 -17.0457 5.67799 GPRESSAVG: 4899000 17.2157 -24.9095 36.9735 -24.9716 -20.9044 -17.0271 37.734 -16.9161 5.54137 TIMING: 4899000 CPU: 12888.7, 0.00257917/step Wall: 12888.7, 0.00257917/step, 3.65453 hours remaining, 212.812500 MB of memory in use. ENERGY: 4899000 675.1410 1921.2819 1867.6531 103.0025 -212738.0424 17908.0426 0.0000 0.0000 34449.8409 -155813.0805 298.2349 -190262.9214 -155718.8420 298.8824 -205.9458 -174.7633 562704.1116 0.5976 0.6175 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4900000 WRITING COORDINATES TO RESTART FILE AT STEP 4900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4900000 -198.104 -31.0208 9.74778 -31.0213 -5.77458 153.926 9.74774 153.927 -155.326 GPRESSURE: 4900000 -175.238 -101.707 -32.6954 -22.8135 0.27694 160.114 61.8268 171.193 -85.2139 PRESSAVG: 4900000 8.64666 35.9574 -20.114 35.9574 11.1932 -16.6769 -20.114 -16.677 9.37021 GPRESSAVG: 4900000 8.53551 36.3201 -19.5349 35.8832 11.4376 -16.971 -20.4735 -16.3153 9.57065 TIMING: 4900000 CPU: 12891.4, 0.00266716/step Wall: 12891.4, 0.00266716/step, 3.77847 hours remaining, 212.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4900000 660.0668 1913.7279 1826.7278 110.0486 -213145.1412 18262.4697 0.0000 0.0000 34676.2280 -155695.8724 300.1948 -190372.1004 -155598.9019 298.9909 -119.7348 -86.7248 562461.9187 9.7367 9.8479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900000 LDB: ============= START OF LOAD BALANCING ============== 12895.6 LDB: ============== END OF LOAD BALANCING =============== 12895.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12895.6 LDB: ============= START OF LOAD BALANCING ============== 12895.8 LDB: Largest compute 5797 load 0.026189 is 21.8% of average load 0.120284 LDB: Average compute 0.001365 is 1.1% of average load 0.120284 LDB: TIME 12895.8 LOAD: AVG 0.120284 MAX 0.165012 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 12895.8 LOAD: AVG 0.120284 MAX 0.165012 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: TIME 12895.8 LOAD: AVG 0.120284 MAX 0.165012 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12895.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12895.8 PRESSURE: 4901000 -46.2823 -35.96 -102.197 -35.9601 -34.9741 67.4804 -102.197 67.4815 -30.0903 GPRESSURE: 4901000 11.9718 -62.0172 -109.727 22.2706 -45.6162 148.021 -104.5 80.2208 19.422 PRESSAVG: 4901000 27.4192 7.029 12.8637 7.02901 12.9979 -10.6441 12.8637 -10.6441 -26.3457 GPRESSAVG: 4901000 27.5908 6.63228 13.0143 7.19941 12.7467 -10.6559 12.7972 -10.9319 -26.276 TIMING: 4901000 CPU: 12894, 0.00260884/step Wall: 12894, 0.00260884/step, 3.69514 hours remaining, 212.343750 MB of memory in use. ENERGY: 4901000 632.3619 1871.6185 1828.0364 96.6883 -213216.0855 18349.5798 0.0000 0.0000 34353.9424 -156083.8581 297.4047 -190437.8005 -155990.3747 298.7813 -37.1155 -4.7408 561907.9581 4.6905 4.6872 PRESSURE: 4902000 44.3089 57.1635 -168.417 57.1638 98.747 56.0379 -168.418 56.0365 56.4806 GPRESSURE: 4902000 93.4719 26.3078 -114.718 17.0361 98.6042 65.5115 -240.692 9.38038 101.973 PRESSAVG: 4902000 -31.4552 21.903 -9.34742 21.903 9.94061 18.5113 -9.34743 18.5113 36.3746 GPRESSAVG: 4902000 -31.5587 22.1313 -9.60528 21.5474 10.1667 18.5477 -9.31778 18.0648 36.4383 TIMING: 4902000 CPU: 12896.6, 0.00258942/step Wall: 12896.6, 0.00258942/step, 3.66691 hours remaining, 212.343750 MB of memory in use. ENERGY: 4902000 642.3753 1886.9323 1848.2124 107.3551 -213326.6267 18362.1396 0.0000 0.0000 34462.0713 -156017.5406 298.3408 -190479.6120 -155928.0104 298.1964 66.5122 98.0163 561943.2708 4.9533 5.0154 PRESSURE: 4903000 -150.723 -20.5162 -84.1697 -20.5161 -225.007 -106.508 -84.1701 -106.508 -288.577 GPRESSURE: 4903000 -123.216 -0.941089 -64.771 -22.6818 -163.449 -104.257 -85.0843 -121.43 -272.494 PRESSAVG: 4903000 16.1099 6.39429 -14.5473 6.39433 36.0864 6.57179 -14.5473 6.5717 -38.2811 GPRESSAVG: 4903000 16.3711 6.58324 -14.2523 6.30026 36.0712 6.72519 -14.7029 6.91533 -38.5647 TIMING: 4903000 CPU: 12899.2, 0.00258523/step Wall: 12899.2, 0.00258523/step, 3.66025 hours remaining, 212.343750 MB of memory in use. ENERGY: 4903000 656.9714 1871.6108 1890.6879 108.2834 -212909.9433 17964.9592 0.0000 0.0000 34699.8242 -155717.6064 300.3990 -190417.4306 -155622.0966 298.6616 -221.4357 -186.3863 563284.2406 4.6384 4.6258 PRESSURE: 4904000 145.325 115.739 119.244 115.738 -356.242 -255.307 119.244 -255.307 4.34309 GPRESSURE: 4904000 176.505 57.4419 127.153 41.8043 -301.453 -213.187 143.904 -269.44 18.5587 PRESSAVG: 4904000 3.15743 22.8545 19.2462 22.8545 4.1719 -25.0081 19.2462 -25.0081 15.4314 GPRESSAVG: 4904000 2.943 22.8816 19.0525 22.5576 4.22908 -24.9508 19.3631 -25.5368 15.7879 TIMING: 4904000 CPU: 12901.8, 0.00258799/step Wall: 12901.8, 0.00258799/step, 3.66344 hours remaining, 212.343750 MB of memory in use. ENERGY: 4904000 653.7903 1910.6447 1864.6821 105.8556 -213216.4671 18150.9976 0.0000 0.0000 34448.6352 -156081.8616 298.2245 -190530.4968 -155983.8058 298.0206 -68.8580 -35.4630 560410.6735 7.5869 7.6533 LDB: ============= START OF LOAD BALANCING ============== 12905.9 LDB: ============== END OF LOAD BALANCING =============== 12905.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12905.9 LDB: ============= START OF LOAD BALANCING ============== 12906.2 LDB: Largest compute 5797 load 0.025297 is 21.0% of average load 0.120386 LDB: Average compute 0.001356 is 1.1% of average load 0.120386 LDB: TIME 12906.2 LOAD: AVG 0.120386 MAX 0.164737 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 12906.2 LOAD: AVG 0.120386 MAX 0.164737 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 12906.2 LOAD: AVG 0.120386 MAX 0.164737 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: ============== END OF LOAD BALANCING =============== 12906.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12906.2 PRESSURE: 4905000 -404.748 -162.538 9.63575 -162.539 -149.352 68.2849 9.63469 68.2842 -23.5953 GPRESSURE: 4905000 -367.775 -158.781 33.9088 -138.587 -106.275 137.324 52.0306 52.6137 7.56656 PRESSAVG: 4905000 -9.79725 9.63118 9.5344 9.6312 8.95473 6.48549 9.53438 6.48547 5.43607 GPRESSAVG: 4905000 -9.81369 9.89172 9.24812 9.91315 9.06257 6.22429 9.75496 7.22802 5.48488 TIMING: 4905000 CPU: 12904.4, 0.00260082/step Wall: 12904.4, 0.00260082/step, 3.68089 hours remaining, 210.816406 MB of memory in use. ENERGY: 4905000 626.3905 1915.4161 1852.2561 111.0845 -212346.7287 17646.8725 0.0000 0.0000 34437.4709 -155757.2381 298.1278 -190194.7090 -155661.4196 299.0132 -192.5649 -155.4947 562194.7924 1.5312 1.5779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4905000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4905000 WRITING COORDINATES TO RESTART FILE AT STEP 4905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4906000 -163.647 26.5613 -74.5029 26.5599 70.3749 -45.7629 -74.5037 -45.7632 55.3197 GPRESSURE: 4906000 -86.4328 93.7221 -108.393 -15.4161 70.4335 -67.6215 59.0281 16.7015 75.7017 PRESSAVG: 4906000 -8.49629 49.0391 36.8923 49.0391 8.38534 0.112015 36.8923 0.112008 8.74897 GPRESSAVG: 4906000 -8.21486 48.9299 37.2031 49.0713 8.11659 0.282288 37.0877 0.0237249 8.64995 TIMING: 4906000 CPU: 12907, 0.00261675/step Wall: 12907, 0.00261675/step, 3.7027 hours remaining, 211.019531 MB of memory in use. ENERGY: 4906000 636.4819 1895.3507 1840.4378 103.7301 -213043.2978 18157.0798 0.0000 0.0000 34545.8276 -155864.3899 299.0659 -190410.2175 -155770.3704 298.7511 -12.6508 19.9008 562325.5693 2.8793 2.8506 PRESSURE: 4907000 -145.168 142.548 -54.0112 142.548 -226.884 47.0102 -54.0103 47.0105 -79.105 GPRESSURE: 4907000 -120.061 93.6691 10.3747 161.796 -199.333 13.2054 -67.9423 156.965 -34.2963 PRESSAVG: 4907000 -8.11059 -8.53752 10.4492 -8.53748 -36.6391 28.1634 10.4492 28.1634 29.8997 GPRESSAVG: 4907000 -8.19428 -8.65952 10.0655 -8.68824 -36.4372 27.5756 10.365 28.6093 29.8831 TIMING: 4907000 CPU: 12909.6, 0.00259271/step Wall: 12909.6, 0.00259271/step, 3.66797 hours remaining, 211.019531 MB of memory in use. ENERGY: 4907000 601.9984 1854.7826 1893.7818 119.4536 -212688.0863 17809.2553 0.0000 0.0000 34935.1467 -155473.6680 302.4362 -190408.8147 -155370.3702 299.1947 -150.3859 -117.8966 562373.4675 -4.9500 -4.9161 PRESSURE: 4908000 137.637 -45.0649 89.4411 -45.0655 -25.5443 98.5596 89.4415 98.5595 428.44 GPRESSURE: 4908000 135.673 -120.797 88.2776 23.9539 15.6619 114.387 113.413 27.7849 484.754 PRESSAVG: 4908000 33.1564 -2.09815 1.9184 -2.09815 -28.7366 -23.8742 1.91838 -23.8742 2.12361 GPRESSAVG: 4908000 32.9108 -2.07585 1.95776 -2.04053 -28.6789 -24.3233 1.86137 -24.0465 2.16814 TIMING: 4908000 CPU: 12912.2, 0.00259723/step Wall: 12912.2, 0.00259723/step, 3.67364 hours remaining, 211.019531 MB of memory in use. ENERGY: 4908000 659.5506 1935.4780 1864.9771 115.2041 -212996.6971 18455.1922 0.0000 0.0000 34795.8508 -155170.4442 301.2304 -189966.2951 -155080.9742 300.7054 180.1775 212.0298 562208.5421 2.1812 2.1333 LDB: ============= START OF LOAD BALANCING ============== 12916.3 LDB: ============== END OF LOAD BALANCING =============== 12916.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12916.3 LDB: ============= START OF LOAD BALANCING ============== 12916.6 LDB: Largest compute 5797 load 0.023734 is 19.7% of average load 0.120501 LDB: Average compute 0.001363 is 1.1% of average load 0.120501 LDB: TIME 12916.6 LOAD: AVG 0.120501 MAX 0.166664 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 12916.6 LOAD: AVG 0.120501 MAX 0.166664 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 12916.6 LOAD: AVG 0.120501 MAX 0.166664 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12916.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12916.6 PRESSURE: 4909000 -189.275 16.4185 38.1873 16.4196 -119.924 -61.7709 38.1881 -61.7711 -162.952 GPRESSURE: 4909000 -119.605 113.062 74.9045 -48.0004 -59.4307 -43.3747 21.5668 -113.32 -193.012 PRESSAVG: 4909000 13.0959 27.5786 -7.90029 27.5786 -6.60747 19.1711 -7.90031 19.1711 10.5095 GPRESSAVG: 4909000 13.1194 27.687 -7.51473 27.2659 -6.57969 19.8319 -8.06014 18.9491 10.4388 TIMING: 4909000 CPU: 12914.8, 0.00261719/step Wall: 12914.8, 0.00261719/step, 3.70114 hours remaining, 212.039062 MB of memory in use. ENERGY: 4909000 635.6930 1883.1827 1837.4292 100.2453 -212394.0506 17886.9940 0.0000 0.0000 34974.4265 -155076.0800 302.7763 -190050.5064 -154973.1565 301.1612 -157.3840 -124.0159 563645.6444 5.6660 5.6595 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4910000 WRITING COORDINATES TO RESTART FILE AT STEP 4910000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4910000 129.618 -96.0084 53.3953 -96.0082 192.542 -84.8078 53.3951 -84.807 90.7269 GPRESSURE: 4910000 203.428 -20.5162 -6.01138 -196.579 189.728 -85.0012 79.3825 -52.0501 139.197 PRESSAVG: 4910000 46.5947 31.8966 -27.9728 31.8966 -47.4607 3.94575 -27.9727 3.94575 -6.49453 GPRESSAVG: 4910000 46.471 31.7137 -28.3471 31.9077 -47.4656 3.70676 -28.1361 4.8548 -6.33661 TIMING: 4910000 CPU: 12918.2, 0.00339528/step Wall: 12918.2, 0.00339528/step, 4.80055 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4910000 674.1146 1812.1403 1877.4828 119.0129 -212896.2271 18440.7187 0.0000 0.0000 34689.4682 -155283.2895 300.3094 -189972.7577 -155182.6933 300.5450 137.6292 177.4511 562416.5400 -2.4535 -2.4437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4910000 WRITING VELOCITIES TO RESTART FILE AT STEP 4910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4911000 -8.81012 6.60864 -45.812 6.60872 202.067 -43.9288 -45.812 -43.9296 -327.149 GPRESSURE: 4911000 -29.4001 69.7678 -58.3205 -30.2445 298.713 -89.4728 -52.3652 -73.2121 -283.304 PRESSAVG: 4911000 -5.33881 -2.40747 14.0417 -2.40746 29.4013 3.29834 14.0417 3.29836 -14.5215 GPRESSAVG: 4911000 -5.09886 -1.85589 14.2678 -2.51718 29.4913 3.55312 14.2289 2.6663 -14.566 TIMING: 4911000 CPU: 12920.9, 0.00269549/step Wall: 12920.9, 0.00269549/step, 3.81037 hours remaining, 212.039062 MB of memory in use. ENERGY: 4911000 656.3487 1880.2381 1855.3893 109.3327 -212695.9696 17996.6911 0.0000 0.0000 34654.8106 -155543.1590 300.0094 -190197.9696 -155452.5820 300.1241 -44.6307 -4.6636 561202.3037 3.1804 3.2755 PRESSURE: 4912000 -213.479 10.5643 -32.746 10.5642 -17.0557 -77.6509 -32.7469 -77.6521 65.1835 GPRESSURE: 4912000 -158.841 70.5814 22.6928 -24.9088 50.5649 -179.483 -117.155 -85.3778 56.4058 PRESSAVG: 4912000 7.5975 24.1413 -17.8323 24.1413 -17.1985 -20.7464 -17.8323 -20.7464 -0.861639 GPRESSAVG: 4912000 7.69637 23.7968 -18.196 24.4249 -17.2457 -21.1573 -17.8178 -20.3723 -1.07948 TIMING: 4912000 CPU: 12923.5, 0.00259198/step Wall: 12923.5, 0.00259198/step, 3.66333 hours remaining, 212.039062 MB of memory in use. ENERGY: 4912000 640.4631 1887.4105 1850.1226 103.2683 -212490.6692 17979.9614 0.0000 0.0000 34630.1964 -155399.2468 299.7963 -190029.4432 -155301.2563 300.0840 -55.1169 -17.2902 564610.8509 -3.4875 -3.5429 LDB: ============= START OF LOAD BALANCING ============== 12927.6 LDB: ============== END OF LOAD BALANCING =============== 12927.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12927.6 LDB: ============= START OF LOAD BALANCING ============== 12927.9 LDB: Largest compute 5797 load 0.024665 is 20.5% of average load 0.120376 LDB: Average compute 0.001364 is 1.1% of average load 0.120376 LDB: TIME 12927.9 LOAD: AVG 0.120376 MAX 0.165668 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.484 MB LDB: TIME 12927.9 LOAD: AVG 0.120376 MAX 0.165668 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: TIME 12927.9 LOAD: AVG 0.120376 MAX 0.165668 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12927.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12927.9 PRESSURE: 4913000 -154.123 89.2189 -45.8938 89.2183 -66.4015 -103.163 -45.8941 -103.163 124.175 GPRESSURE: 4913000 -95.7152 75.0669 -70.6835 168.394 -48.5239 -92.9125 -102.318 -99.1592 146.852 PRESSAVG: 4913000 -33.0385 -21.4657 -20.338 -21.4657 57.6964 -42.2098 -20.338 -42.2098 -19.5761 GPRESSAVG: 4913000 -33.3663 -21.8949 -20.4438 -21.5513 57.6524 -41.6063 -20.1911 -42.7652 -19.8658 TIMING: 4913000 CPU: 12926.1, 0.0026123/step Wall: 12926.1, 0.0026123/step, 3.69133 hours remaining, 212.355469 MB of memory in use. ENERGY: 4913000 619.6975 1927.4579 1835.6623 105.6365 -212748.2412 18031.8743 0.0000 0.0000 34604.0327 -155623.8800 299.5698 -190227.9127 -155531.0656 299.0604 -32.1166 0.8710 563219.4057 1.6939 1.4734 PRESSURE: 4914000 134.022 -28.5019 22.1716 -28.5025 -26.1419 -63.0387 22.1721 -63.0397 -81.8767 GPRESSURE: 4914000 154.382 -42.8011 11.0506 -111.267 43.819 8.67751 42.089 -142.617 -67.6511 PRESSAVG: 4914000 35.1685 -28.3042 -14.9838 -28.3042 -26.7838 -4.34419 -14.9838 -4.3442 -17.7132 GPRESSAVG: 4914000 35.1494 -27.6275 -14.6887 -28.0666 -27.051 -4.78686 -15.0104 -4.06618 -17.8089 TIMING: 4914000 CPU: 12928.7, 0.00259124/step Wall: 12928.7, 0.00259124/step, 3.66084 hours remaining, 212.425781 MB of memory in use. ENERGY: 4914000 664.9187 1900.7947 1861.6156 122.1107 -212864.0894 18253.4765 0.0000 0.0000 34494.9269 -155566.2463 298.6252 -190061.1731 -155468.1281 299.6719 8.6677 43.5166 562821.5620 -3.1095 -3.2368 PRESSURE: 4915000 -60.6579 13.0926 38.6647 13.0922 4.4617 154.528 38.6645 154.529 166.146 GPRESSURE: 4915000 -13.9467 26.614 9.29958 10.8328 64.7698 124.883 101.027 227.731 152.655 PRESSAVG: 4915000 25.6711 -31.6065 -2.26549 -31.6065 -31.3432 1.77738 -2.26549 1.77738 27.3241 GPRESSAVG: 4915000 25.655 -31.7911 -2.29409 -31.6674 -31.6151 1.65376 -2.22142 1.93016 27.449 TIMING: 4915000 CPU: 12931.3, 0.00259191/step Wall: 12931.3, 0.00259191/step, 3.66107 hours remaining, 212.425781 MB of memory in use. ENERGY: 4915000 635.3106 1913.3498 1847.1259 107.5885 -213052.2406 18326.7817 0.0000 0.0000 34625.8136 -155596.2706 299.7583 -190222.0842 -155505.6762 299.8488 36.6498 67.8259 562952.1438 7.2173 7.1630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4915000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4915000 WRITING COORDINATES TO RESTART FILE AT STEP 4915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4916000 -328.824 -15.6565 -78.3284 -15.6584 -22.1911 50.8952 -78.328 50.8951 -23.8555 GPRESSURE: 4916000 -307.111 -57.2807 -55.1472 52.6078 34.9901 47.1666 26.8793 42.924 -4.36002 PRESSAVG: 4916000 -26.6096 -3.49695 -7.25796 -3.49696 46.5003 -9.52055 -7.25798 -9.52061 -28.4271 GPRESSAVG: 4916000 -26.5664 -3.92142 -7.11879 -3.43642 46.362 -9.6439 -7.49042 -9.29664 -28.3107 TIMING: 4916000 CPU: 12933.9, 0.00265338/step Wall: 12933.9, 0.00265338/step, 3.74716 hours remaining, 212.480469 MB of memory in use. ENERGY: 4916000 656.2844 1888.9896 1839.3962 108.7739 -213041.0015 18042.0140 0.0000 0.0000 34677.1609 -155828.3824 300.2028 -190505.5433 -155738.3354 298.8577 -124.9569 -92.1603 562680.2718 -2.8455 -2.8384 LDB: ============= START OF LOAD BALANCING ============== 12938.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12938.1 LDB: =============== DONE WITH MIGRATION ================ 12938.1 LDB: ============= START OF LOAD BALANCING ============== 12938.3 LDB: Largest compute 5797 load 0.025749 is 21.4% of average load 0.120339 LDB: Average compute 0.001365 is 1.1% of average load 0.120339 LDB: TIME 12938.3 LOAD: AVG 0.120339 MAX 0.166516 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 12938.3 LOAD: AVG 0.120339 MAX 0.166515 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: TIME 12938.3 LOAD: AVG 0.120339 MAX 0.166515 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: ============== END OF LOAD BALANCING =============== 12938.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12938.3 PRESSURE: 4917000 -261.861 299.328 -27.4721 299.327 32.3371 71.2311 -27.4719 71.2308 -42.6205 GPRESSURE: 4917000 -212.506 242.721 -133.028 309.179 74.2427 102.784 73.6598 43.0363 -27.3407 PRESSAVG: 4917000 24.079 18.8914 -18.1607 18.8914 24.1433 -19.2539 -18.1607 -19.2539 -30.1076 GPRESSAVG: 4917000 24.1709 19.288 -17.9038 18.7725 24.5688 -18.7588 -18.2608 -19.8863 -30.5155 TIMING: 4917000 CPU: 12936.5, 0.00260008/step Wall: 12936.5, 0.00260008/step, 3.67116 hours remaining, 211.515625 MB of memory in use. ENERGY: 4917000 673.1995 1884.9357 1871.6970 107.1273 -212967.0520 18104.6701 0.0000 0.0000 34410.8628 -155914.5596 297.8975 -190325.4224 -155826.7903 298.7416 -90.7149 -55.2015 562192.7227 6.0383 6.0747 PRESSURE: 4918000 -84.6989 113.76 -18.6443 113.76 280.152 -8.7393 -18.6447 -8.7373 -57.2362 GPRESSURE: 4918000 -79.9689 137.919 56.52 90.2096 263.042 38.3036 -35.2101 -79.1429 59.2527 PRESSAVG: 4918000 -50.0971 8.87379 10.356 8.87379 44.1655 1.91653 10.356 1.91653 -0.691429 GPRESSAVG: 4918000 -49.7381 8.54684 9.8649 9.04985 43.9446 2.00877 11.1001 2.43858 -0.878592 TIMING: 4918000 CPU: 12939.1, 0.00260196/step Wall: 12939.1, 0.00260196/step, 3.67311 hours remaining, 211.718750 MB of memory in use. ENERGY: 4918000 647.8710 1921.9823 1816.9072 104.4944 -213144.2774 18285.4105 0.0000 0.0000 34504.5863 -155863.0258 298.7089 -190367.6120 -155774.9694 298.5412 46.0724 80.7753 561187.4578 -2.2077 -2.2240 PRESSURE: 4919000 -38.5831 38.2973 63.9046 38.2963 202.169 107.414 63.9038 107.414 -60.4388 GPRESSURE: 4919000 -29.0285 44.8259 69.3157 42.9334 230.948 149.525 90.2934 61.3584 2.34472 PRESSAVG: 4919000 -11.7641 -17.0653 21.9868 -17.0653 16.1567 -0.902751 21.9868 -0.902723 -17.5747 GPRESSAVG: 4919000 -11.9078 -16.9097 22.4661 -16.9285 16.3038 -1.01964 21.468 -0.679139 -17.45 TIMING: 4919000 CPU: 12941.7, 0.00259388/step Wall: 12941.7, 0.00259388/step, 3.66097 hours remaining, 211.718750 MB of memory in use. ENERGY: 4919000 613.1201 1931.5842 1823.9351 113.9821 -213471.1891 18346.9477 0.0000 0.0000 34448.7712 -156192.8487 298.2257 -190641.6199 -156096.3024 298.0220 34.3823 68.0881 562836.8123 -4.3940 -4.3513 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4920000 WRITING COORDINATES TO RESTART FILE AT STEP 4920000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4920000 -171.389 44.0294 240.665 44.0288 -13.0323 140.424 240.664 140.425 -0.83083 GPRESSURE: 4920000 -94.0542 139.166 163.981 -49.4571 -9.42482 145.596 268.588 137.163 24.5111 PRESSAVG: 4920000 -15.3989 -0.950631 17.5726 -0.950648 -6.19695 4.75118 17.5726 4.75123 22.6174 GPRESSAVG: 4920000 -15.4894 -1.06815 17.434 -0.995092 -6.19465 4.56432 17.4914 4.86268 22.8349 TIMING: 4920000 CPU: 12944.3, 0.0026086/step Wall: 12944.3, 0.0026086/step, 3.68103 hours remaining, 211.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4920000 660.3071 1938.5903 1833.4631 116.6881 -213020.9219 18089.3501 0.0000 0.0000 34459.8217 -155922.7015 298.3213 -190382.5232 -155831.2658 298.5580 -61.7507 -26.3226 562071.0736 0.3405 0.3836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4920000 WRITING VELOCITIES TO RESTART FILE AT STEP 4920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12948.5 LDB: ============== END OF LOAD BALANCING =============== 12948.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12948.5 LDB: ============= START OF LOAD BALANCING ============== 12948.8 LDB: Largest compute 5797 load 0.025658 is 21.3% of average load 0.120328 LDB: Average compute 0.001365 is 1.1% of average load 0.120328 LDB: TIME 12948.8 LOAD: AVG 0.120328 MAX 0.164775 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.871 MB LDB: TIME 12948.8 LOAD: AVG 0.120328 MAX 0.164775 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: TIME 12948.8 LOAD: AVG 0.120328 MAX 0.164775 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: ============== END OF LOAD BALANCING =============== 12948.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12948.8 PRESSURE: 4921000 -39.6809 153.444 -31.8667 153.446 -61.7043 -133.888 -31.8672 -133.887 -15.5007 GPRESSURE: 4921000 49.1246 67.9414 65.317 180.4 -76.7762 -214.344 -47.3446 -44.1227 4.93711 PRESSAVG: 4921000 10.9181 6.77546 -9.54518 6.77546 8.84708 -16.3055 -9.54516 -16.3055 -23.3121 GPRESSAVG: 4921000 10.9426 6.56939 -9.66618 6.97565 8.39657 -16.0909 -9.59603 -16.5261 -23.2671 TIMING: 4921000 CPU: 12947, 0.00261716/step Wall: 12947, 0.00261716/step, 3.69237 hours remaining, 211.515625 MB of memory in use. ENERGY: 4921000 649.5785 1891.7114 1854.0254 101.8638 -212987.0064 18148.2375 0.0000 0.0000 34465.4510 -155876.1387 298.3701 -190341.5897 -155784.1733 298.5465 -38.9620 -7.5715 561941.8895 -1.1823 -1.3093 PRESSURE: 4922000 -517.293 -8.76938 -47.1007 -8.76973 -163.93 -111.791 -47.102 -111.791 -266.726 GPRESSURE: 4922000 -445.5 23.5013 14.7452 38.5467 -175.52 -92.1579 -118.513 -99.9434 -223.97 PRESSAVG: 4922000 22.3535 2.59057 5.01176 2.59062 -12.4974 -20.1005 5.01173 -20.1004 -3.58074 GPRESSAVG: 4922000 22.2765 2.94652 4.87347 2.41727 -12.2417 -20.3491 5.4775 -19.8183 -3.62378 TIMING: 4922000 CPU: 12949.6, 0.00260063/step Wall: 12949.6, 0.00260063/step, 3.66833 hours remaining, 211.714844 MB of memory in use. ENERGY: 4922000 654.2194 1894.5606 1854.1611 91.7874 -212229.5977 17682.9801 0.0000 0.0000 34563.5382 -155488.3509 299.2192 -190051.8891 -155394.8189 298.9168 -315.9829 -281.6635 563385.9547 2.0918 2.1370 PRESSURE: 4923000 -109.265 120.515 -55.8924 120.513 -262.317 -113.882 -55.8922 -113.882 -92.7347 GPRESSURE: 4923000 -88.9272 131.482 -45.1858 119.389 -210.92 -131.846 -58.2635 -212.73 -67.7576 PRESSAVG: 4923000 -5.49925 7.82237 9.29306 7.82234 27.9218 11.5078 9.29304 11.5078 -23.0099 GPRESSAVG: 4923000 -5.3762 7.84254 9.67281 7.97607 27.7045 11.9968 8.9585 11.1259 -22.8878 TIMING: 4923000 CPU: 12952.2, 0.00259606/step Wall: 12952.2, 0.00259606/step, 3.66116 hours remaining, 211.714844 MB of memory in use. ENERGY: 4923000 634.8991 1948.2915 1848.0047 102.0270 -212628.7834 18093.0682 0.0000 0.0000 34608.2593 -155394.2336 299.6064 -190002.4929 -155301.7569 300.0874 -154.7722 -122.5350 564112.3435 -0.1958 -0.1865 PRESSURE: 4924000 92.1191 19.4021 88.9309 19.4024 -18.9314 59.8946 88.9303 59.8957 -168.816 GPRESSURE: 4924000 127.049 111.269 22.18 16.7279 46.012 14.2562 154.877 152.683 -166.404 PRESSAVG: 4924000 5.79618 6.00047 -15.7304 6.00048 -18.6766 5.91165 -15.7304 5.91164 -1.81352 GPRESSAVG: 4924000 6.29469 6.22466 -16.2275 5.83355 -18.6974 5.37869 -15.625 5.91915 -2.15745 TIMING: 4924000 CPU: 12954.8, 0.00259879/step Wall: 12954.8, 0.00259879/step, 3.66429 hours remaining, 211.714844 MB of memory in use. ENERGY: 4924000 656.0725 1916.3913 1886.0822 116.9137 -213005.8450 18157.3083 0.0000 0.0000 34610.4724 -155662.6047 299.6255 -190273.0770 -155577.4139 300.2340 -31.8760 2.2190 561336.9965 -4.8980 -4.8534 LDB: ============= START OF LOAD BALANCING ============== 12958.9 LDB: ============== END OF LOAD BALANCING =============== 12958.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12958.9 LDB: ============= START OF LOAD BALANCING ============== 12959.2 LDB: Largest compute 5797 load 0.024443 is 20.3% of average load 0.120348 LDB: Average compute 0.001363 is 1.1% of average load 0.120348 LDB: TIME 12959.2 LOAD: AVG 0.120348 MAX 0.163594 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 12959.2 LOAD: AVG 0.120348 MAX 0.163594 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 12959.2 LOAD: AVG 0.120348 MAX 0.163594 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12959.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12959.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4925000 WRITING COORDINATES TO RESTART FILE AT STEP 4925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4925000 -187.53 -181.966 -183.388 -181.965 -174.247 153.08 -183.388 153.08 -258.74 GPRESSURE: 4925000 -139.629 -191.538 -151.696 -238.913 -162.376 91.1933 -146.522 209.344 -220.864 PRESSAVG: 4925000 53.2714 9.37264 -26.0703 9.37265 -40.8407 20.5564 -26.0703 20.5564 -7.39145 GPRESSAVG: 4925000 52.7571 8.86877 -25.6051 9.89072 -40.6832 20.757 -26.5093 20.9295 -7.22719 TIMING: 4925000 CPU: 12957.4, 0.00262887/step Wall: 12957.4, 0.00262887/step, 3.70598 hours remaining, 211.835938 MB of memory in use. ENERGY: 4925000 632.1124 1913.0830 1856.1228 110.9695 -212619.7350 17842.3646 0.0000 0.0000 34593.5377 -155671.5450 299.4789 -190265.0827 -155576.9343 299.5537 -206.8392 -174.2899 560753.3874 1.6797 1.6156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4925000 PRESSURE: 4926000 -176.239 42.1754 36.8154 42.1742 -299.694 -22.9187 36.8146 -22.9177 -132.118 GPRESSURE: 4926000 -189.295 117.645 40.2676 103.715 -210.465 1.80192 28.6875 -106.229 -106.073 PRESSAVG: 4926000 46.0521 -11.1489 39.7081 -11.1489 -8.64275 46.2012 39.7081 46.2012 -21.9462 GPRESSAVG: 4926000 45.9535 -10.8506 39.0836 -11.313 -8.55477 46.1222 39.9766 46.1728 -21.9506 TIMING: 4926000 CPU: 12960, 0.00259765/step Wall: 12960, 0.00259765/step, 3.66124 hours remaining, 211.835938 MB of memory in use. ENERGY: 4926000 668.9734 1852.5537 1844.6410 113.4109 -212655.4284 17843.8512 0.0000 0.0000 34691.7978 -155640.2005 300.3296 -190331.9983 -155545.4805 298.7956 -202.6839 -168.6109 561616.9698 5.1544 5.1494 PRESSURE: 4927000 -262.896 -55.3926 -12.2088 -55.3919 -119.286 -3.36721 -12.2091 -3.3692 -264.701 GPRESSURE: 4927000 -197.199 -32.3199 -101.787 -15.5618 -111.718 -26.5771 86.8557 16.981 -239.65 PRESSAVG: 4927000 -6.14756 -5.28019 17.1208 -5.28016 15.0867 -3.0101 17.1208 -3.01008 -18.4554 GPRESSAVG: 4927000 -5.82991 -5.24073 17.9208 -5.42728 14.7235 -2.88702 16.7858 -3.0827 -18.2219 TIMING: 4927000 CPU: 12962.6, 0.00259096/step Wall: 12962.6, 0.00259096/step, 3.65109 hours remaining, 211.835938 MB of memory in use. ENERGY: 4927000 636.5301 1929.6754 1839.3981 99.5665 -212633.7229 17946.8929 0.0000 0.0000 34612.9735 -155568.6864 299.6472 -190181.6598 -155469.3115 299.2833 -215.6279 -182.8557 562413.8921 -3.1721 -3.1094 PRESSURE: 4928000 -182.467 -15.5088 -22.3418 -15.5077 65.4668 6.55476 -22.3407 6.55371 -81.9027 GPRESSURE: 4928000 -171.458 78.2486 12.1355 -104.451 50.9328 15.8458 -41.8676 85.4101 25.2396 PRESSAVG: 4928000 -26.8678 6.37633 29.5231 6.37632 21.3316 -29.8652 29.5231 -29.8652 15.0184 GPRESSAVG: 4928000 -27.0247 6.63933 28.8906 6.61761 21.5549 -29.98 30.039 -29.443 14.8144 TIMING: 4928000 CPU: 12965.2, 0.0025975/step Wall: 12965.2, 0.0025975/step, 3.65958 hours remaining, 211.835938 MB of memory in use. ENERGY: 4928000 665.4481 1847.5717 1869.5984 102.7932 -212946.2509 18160.1945 0.0000 0.0000 34522.0818 -155778.5632 298.8603 -190300.6450 -155686.5547 299.2031 -66.3011 -31.7617 562755.6476 3.1607 3.1149 LDB: ============= START OF LOAD BALANCING ============== 12969.3 LDB: ============== END OF LOAD BALANCING =============== 12969.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12969.3 LDB: ============= START OF LOAD BALANCING ============== 12969.6 LDB: Largest compute 5797 load 0.025085 is 20.9% of average load 0.120309 LDB: Average compute 0.001358 is 1.1% of average load 0.120309 LDB: TIME 12969.6 LOAD: AVG 0.120309 MAX 0.166035 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.52 MB LDB: TIME 12969.6 LOAD: AVG 0.120309 MAX 0.166035 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 12969.6 LOAD: AVG 0.120309 MAX 0.166035 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: ============== END OF LOAD BALANCING =============== 12969.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12969.6 PRESSURE: 4929000 194.646 -170.168 -79.7927 -170.168 -156.995 98.5483 -79.7928 98.5472 166.734 GPRESSURE: 4929000 233.6 -149.017 -89.3348 -118.318 -114.651 38.6169 -63.5034 120.586 193.513 PRESSAVG: 4929000 8.56409 0.368916 8.41786 0.368936 -23.2283 -7.67612 8.41787 -7.67609 11.949 GPRESSAVG: 4929000 8.44 -0.111824 8.56373 0.418362 -23.0457 -7.60756 8.34482 -8.10133 11.8125 TIMING: 4929000 CPU: 12967.8, 0.00260675/step Wall: 12967.8, 0.00260675/step, 3.6719 hours remaining, 211.585938 MB of memory in use. ENERGY: 4929000 652.2454 1846.0106 1842.0085 103.5263 -213184.7594 18236.7413 0.0000 0.0000 34536.0735 -155968.1537 298.9814 -190504.2272 -155875.7818 298.8424 68.1285 104.1542 561013.0365 -0.9051 -0.9311 PRESSURE: 4930000 -133.679 -56.6755 -227.627 -56.6756 -77.4475 0.0500714 -227.626 0.0488751 -130.213 GPRESSURE: 4930000 -99.4336 -26.6626 -158.263 -70.9418 -38.8006 -34.6453 -192.209 59.0064 -89.9648 PRESSAVG: 4930000 4.9118 2.11665 -1.84684 2.11662 -1.19901 -12.8286 -1.84685 -12.8286 2.55186 GPRESSAVG: 4930000 4.68988 1.99714 -1.87964 1.75406 -1.1525 -12.3345 -2.23852 -12.9996 2.74179 TIMING: 4930000 CPU: 12970.4, 0.00259646/step Wall: 12970.4, 0.00259646/step, 3.65668 hours remaining, 211.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4930000 659.5158 1835.5017 1871.4903 92.3736 -212668.5196 17989.7852 0.0000 0.0000 34355.9299 -155863.9231 297.4219 -190219.8530 -155771.0335 298.3792 -113.7796 -76.0663 562862.7153 2.0882 2.0931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4930000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4930000 WRITING COORDINATES TO RESTART FILE AT STEP 4930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4931000 63.5908 -19.947 -68.4498 -19.9472 -3.4679 -133.202 -68.449 -133.201 -26.9684 GPRESSURE: 4931000 70.3549 -35.1212 -18.5551 -31.5575 19.9117 -191.823 -77.6083 -97.0605 50.86 PRESSAVG: 4931000 -7.27123 -3.84514 4.5151 -3.84513 -29.8487 7.42933 4.5151 7.42929 13.8908 GPRESSAVG: 4931000 -6.9349 -3.49274 4.26268 -3.88285 -29.7727 6.83626 4.65003 7.40104 13.6004 TIMING: 4931000 CPU: 12973, 0.00265594/step Wall: 12973, 0.00265594/step, 3.73971 hours remaining, 211.785156 MB of memory in use. ENERGY: 4931000 692.4794 1844.1734 1885.3138 105.2688 -213212.2539 18331.8272 0.0000 0.0000 34496.1579 -155857.0333 298.6359 -190353.1912 -155765.1972 298.2243 11.0515 47.0422 562518.6263 -7.7430 -7.7024 PRESSURE: 4932000 136.938 110.718 -87.1194 110.717 232.944 28.3495 -87.1193 28.3478 84.9522 GPRESSURE: 4932000 217.436 177.367 -34.4363 42.0652 214.636 65.409 -38.674 23.3348 123.152 PRESSAVG: 4932000 4.96984 20.7875 -2.774 20.7876 -10.0111 -6.87422 -2.77399 -6.87425 23.0236 GPRESSAVG: 4932000 4.83918 21.0052 -2.79021 20.8745 -10.0194 -6.81603 -2.49445 -6.79004 22.853 TIMING: 4932000 CPU: 12975.6, 0.0025882/step Wall: 12975.6, 0.0025882/step, 3.64361 hours remaining, 211.785156 MB of memory in use. ENERGY: 4932000 607.3734 1806.6366 1847.0112 108.5771 -213182.9956 18330.5436 0.0000 0.0000 34567.4713 -155915.3824 299.2533 -190482.8538 -155819.7924 298.6925 151.6115 185.0747 560120.2792 5.9941 5.8909 LDB: ============= START OF LOAD BALANCING ============== 12979.8 LDB: ============== END OF LOAD BALANCING =============== 12979.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12979.8 LDB: ============= START OF LOAD BALANCING ============== 12980 LDB: Largest compute 5797 load 0.026368 is 21.9% of average load 0.120347 LDB: Average compute 0.001357 is 1.1% of average load 0.120347 LDB: TIME 12980 LOAD: AVG 0.120347 MAX 0.164951 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 12980 LOAD: AVG 0.120347 MAX 0.164951 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 12980 LOAD: AVG 0.120347 MAX 0.164951 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12980 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12980 PRESSURE: 4933000 -73.4353 19.5303 8.10065 19.5297 -218.587 68.7824 8.10052 68.7822 -278.824 GPRESSURE: 4933000 1.13452 -42.5174 -63.2746 -18.8721 -211.099 -3.20064 104.917 79.9764 -268.601 PRESSAVG: 4933000 36.3831 13.5187 -32.4854 13.5186 -45.1914 11.8919 -32.4854 11.892 16.928 GPRESSAVG: 4933000 36.6656 13.3332 -32.5058 13.6428 -45.6085 11.9772 -32.1708 11.7358 17.0361 TIMING: 4933000 CPU: 12978.2, 0.00260761/step Wall: 12978.2, 0.00260761/step, 3.67021 hours remaining, 211.015625 MB of memory in use. ENERGY: 4933000 672.5352 1881.5938 1855.2829 120.2264 -212631.4439 17942.4566 0.0000 0.0000 34554.3197 -155605.0292 299.1394 -190159.3489 -155520.4460 298.7626 -190.2819 -159.5218 561950.7559 2.7066 2.6978 PRESSURE: 4934000 62.2893 109.945 88.1695 109.945 -198.556 -48.0034 88.1696 -48.0035 -153.024 GPRESSURE: 4934000 109.707 121.507 78.8881 98.2248 -218.668 -82.7384 119.815 -29.1718 -80.5049 PRESSAVG: 4934000 11.6059 14.1527 6.27086 14.1527 20.6154 2.1519 6.27089 2.15193 -27.8899 GPRESSAVG: 4934000 11.5344 14.1365 6.24752 14.1295 20.573 2.48843 5.90335 2.28153 -27.8868 TIMING: 4934000 CPU: 12980.8, 0.00259046/step Wall: 12980.8, 0.00259046/step, 3.64535 hours remaining, 211.015625 MB of memory in use. ENERGY: 4934000 624.5371 1899.4014 1844.9588 103.9081 -212595.9041 17982.8750 0.0000 0.0000 34969.2420 -155170.9816 302.7314 -190140.2237 -155074.4461 300.0919 -96.4303 -63.1554 563545.0811 1.4438 1.4069 PRESSURE: 4935000 212.491 80.5158 -22.1762 80.5173 -131.589 102.24 -22.1756 102.24 134.638 GPRESSURE: 4935000 204.485 137.48 -93.2597 -6.15504 -100.183 101.445 11.9353 76.2011 209.11 PRESSAVG: 4935000 4.98738 25.4075 -20.2055 25.4074 8.84696 7.21383 -20.2055 7.21386 -22.7352 GPRESSAVG: 4935000 5.04162 25.2168 -20.307 25.5162 8.80307 7.18453 -19.6685 7.20026 -22.7534 TIMING: 4935000 CPU: 12983.4, 0.00258489/step Wall: 12983.4, 0.00258489/step, 3.63679 hours remaining, 211.015625 MB of memory in use. ENERGY: 4935000 614.1832 1907.2448 1833.5518 101.7266 -212536.2516 18144.8811 0.0000 0.0000 34568.5675 -155366.0966 299.2627 -189934.6642 -155274.1521 300.7677 71.8464 104.4707 563058.2369 -2.9669 -2.9696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4935000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4935000 WRITING COORDINATES TO RESTART FILE AT STEP 4935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4936000 -183.668 16.0232 -88.9723 16.0227 -338.261 53.4117 -88.9722 53.4123 -74.4777 GPRESSURE: 4936000 -114.188 62.3984 -65.3889 -44.3909 -329.147 -8.32364 -131.638 132.321 -63.8902 PRESSAVG: 4936000 12.234 -9.11071 -7.06159 -9.11073 -0.00766543 9.32639 -7.06163 9.32642 -26.0726 GPRESSAVG: 4936000 12.0832 -8.92068 -6.84256 -9.3146 0.0551034 9.33467 -7.6859 8.98799 -25.7326 TIMING: 4936000 CPU: 12986, 0.0026065/step Wall: 12986, 0.0026065/step, 3.66647 hours remaining, 211.015625 MB of memory in use. ENERGY: 4936000 656.0799 1841.6842 1868.1223 117.6382 -212784.6989 18007.5218 0.0000 0.0000 34608.0729 -155685.5795 299.6047 -190293.6525 -155592.4564 300.1716 -198.8023 -169.0751 562702.1341 -4.6154 -4.5314 LDB: ============= START OF LOAD BALANCING ============== 12990.1 LDB: ============== END OF LOAD BALANCING =============== 12990.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12990.1 LDB: ============= START OF LOAD BALANCING ============== 12990.4 LDB: Largest compute 5797 load 0.025841 is 21.5% of average load 0.120282 LDB: Average compute 0.001358 is 1.1% of average load 0.120282 LDB: TIME 12990.4 LOAD: AVG 0.120282 MAX 0.163634 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 12990.4 LOAD: AVG 0.120282 MAX 0.163634 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 12990.4 LOAD: AVG 0.120282 MAX 0.163634 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12990.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12990.4 PRESSURE: 4937000 -74.3922 87.3004 8.33045 87.2998 103.125 127.724 8.32904 127.723 15.3269 GPRESSURE: 4937000 -39.9769 54.0331 -48.6567 100.93 139.991 93.5167 42.6958 117.781 63.5026 PRESSAVG: 4937000 -11.6867 12.7646 -18.9625 12.7647 -23.3072 15.1998 -18.9625 15.1998 35.9554 GPRESSAVG: 4937000 -11.3613 12.3257 -18.9059 13.1986 -23.2963 15.2311 -18.43 15.3739 35.7072 TIMING: 4937000 CPU: 12988.6, 0.00260051/step Wall: 12988.6, 0.00260051/step, 3.65733 hours remaining, 213.644531 MB of memory in use. ENERGY: 4937000 631.4525 1816.5515 1865.3252 113.7253 -212463.7054 18164.9591 0.0000 0.0000 34581.3072 -155290.3846 299.3730 -189871.6918 -155192.6509 300.1715 14.6865 54.5057 563393.2600 0.3205 0.3499 PRESSURE: 4938000 8.60814 -22.9879 35.1992 -22.9868 -13.2588 -9.44889 35.1986 -9.44853 90.6183 GPRESSURE: 4938000 89.4688 27.9816 64.0868 45.8867 27.2007 -71.7679 -27.6125 50.9122 76.0846 PRESSAVG: 4938000 -7.44551 4.6267 -1.96752 4.62673 10.7876 -42.1839 -1.96749 -42.1839 -0.178905 GPRESSAVG: 4938000 -7.23755 5.47617 -2.13522 4.21448 11.0807 -42.1395 -2.21387 -42.0735 -0.455807 TIMING: 4938000 CPU: 12991.2, 0.00258728/step Wall: 12991.2, 0.00258728/step, 3.63801 hours remaining, 213.843750 MB of memory in use. ENERGY: 4938000 624.3624 1881.4039 1859.6269 117.0548 -212614.0863 18260.5508 0.0000 0.0000 34608.2058 -155262.8816 299.6059 -189871.0874 -155166.8257 300.5646 28.6559 64.2514 563099.8751 1.0544 1.1291 PRESSURE: 4939000 -9.18104 -215.147 -33.4797 -215.148 -218.679 9.00165 -33.48 9.00238 -196.944 GPRESSURE: 4939000 25.8778 -226.969 -40.1425 -243.665 -211.307 -54.1862 9.29122 53.1824 -125.2 PRESSAVG: 4939000 31.2832 11.6223 -7.63638 11.6223 -44.1198 -16.4621 -7.63635 -16.4621 2.99527 GPRESSAVG: 4939000 31.275 10.9545 -7.60898 12.2499 -44.2725 -16.2475 -7.33539 -17.3221 3.35907 TIMING: 4939000 CPU: 12993.8, 0.0025924/step Wall: 12993.8, 0.0025924/step, 3.64449 hours remaining, 213.843750 MB of memory in use. ENERGY: 4939000 616.3535 1931.7015 1843.7370 111.1231 -212621.1215 18027.5590 0.0000 0.0000 34787.6589 -155302.9885 301.1594 -190090.6474 -155207.1722 300.1865 -141.6014 -103.5430 562784.7881 -3.2804 -3.2128 PRESSURE: 4940000 40.904 -103.376 38.7956 -103.376 -108.902 -122.206 38.7965 -122.207 -51.7501 GPRESSURE: 4940000 24.6822 -108.096 53.3058 -67.2181 -67.8872 -138.165 4.15175 -39.9838 12.6794 PRESSAVG: 4940000 19.8506 -50.6088 -21.7666 -50.6088 -28.7447 22.3036 -21.7666 22.3036 1.54995 GPRESSAVG: 4940000 19.8681 -50.5245 -21.3255 -50.8245 -28.6085 22.3337 -21.974 22.8617 1.62121 TIMING: 4940000 CPU: 12996.4, 0.00259093/step Wall: 12996.4, 0.00259093/step, 3.64169 hours remaining, 213.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4940000 631.0687 1881.1539 1843.5030 108.6104 -212702.6154 18025.7014 0.0000 0.0000 34644.0486 -155568.5293 299.9162 -190212.5780 -155471.8898 300.4604 -39.9160 -10.1752 562505.2422 -2.4481 -2.3731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4940000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4940000 WRITING COORDINATES TO RESTART FILE AT STEP 4940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13000.5 LDB: ============== END OF LOAD BALANCING =============== 13000.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13000.5 LDB: ============= START OF LOAD BALANCING ============== 13000.8 LDB: Largest compute 5797 load 0.025285 is 21.0% of average load 0.120343 LDB: Average compute 0.001359 is 1.1% of average load 0.120343 LDB: TIME 13000.8 LOAD: AVG 0.120343 MAX 0.166421 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 13000.8 LOAD: AVG 0.120343 MAX 0.166421 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 13000.8 LOAD: AVG 0.120343 MAX 0.166421 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: ============== END OF LOAD BALANCING =============== 13000.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13000.8 PRESSURE: 4941000 0.46155 101.382 4.47878 101.383 -120.611 154.796 4.47899 154.797 32.9126 GPRESSURE: 4941000 33.427 32.6886 63.5996 192.817 -119.489 111.663 -58.9041 131.295 86.5116 PRESSAVG: 4941000 -8.34938 30.6096 -24.4149 30.6096 22.9041 16.9497 -24.4149 16.9497 -14.1721 GPRESSAVG: 4941000 -8.241 30.54 -24.6153 30.2079 22.9002 16.5173 -23.9594 16.6199 -14.1134 TIMING: 4941000 CPU: 12999, 0.00261897/step Wall: 12999, 0.00261897/step, 3.68039 hours remaining, 211.457031 MB of memory in use. ENERGY: 4941000 607.1052 1829.0530 1835.3844 104.8134 -212407.7784 17996.5645 0.0000 0.0000 34481.1822 -155553.6757 298.5062 -190034.8579 -155456.0534 299.0108 -29.0788 0.1497 562205.8490 0.1275 0.1819 PRESSURE: 4942000 290.941 -108.194 -28.3051 -108.193 112.929 90.6412 -28.3046 90.6409 74.5356 GPRESSURE: 4942000 271.019 -144.906 13.2253 -159.668 183.219 104.752 -98.6808 65.6615 128.306 PRESSAVG: 4942000 4.38298 3.12583 -8.75867 3.12582 26.9136 16.049 -8.7587 16.049 -22.3824 GPRESSAVG: 4942000 4.38025 3.1205 -8.86651 3.65513 26.8786 15.9634 -8.32105 15.9376 -22.4567 TIMING: 4942000 CPU: 13001.6, 0.00259186/step Wall: 13001.6, 0.00259186/step, 3.64157 hours remaining, 211.457031 MB of memory in use. ENERGY: 4942000 655.5957 1879.2340 1839.6200 109.0844 -212779.7496 18183.4842 0.0000 0.0000 34433.0645 -155679.6667 298.0897 -190112.7312 -155580.5185 299.3095 159.4685 194.1812 560410.2628 2.9714 2.9341 PRESSURE: 4943000 -198.487 74.9587 19.6585 74.9585 -267.497 100.485 19.6581 100.486 -106.829 GPRESSURE: 4943000 -145.321 158.155 -44.2637 68.1585 -255.363 83.1393 100.109 93.9168 -68.6114 PRESSAVG: 4943000 18.3818 -9.9897 12.8925 -9.98969 -7.98011 -9.48939 12.8925 -9.48938 -18.3526 GPRESSAVG: 4943000 18.5305 -9.8027 13.4077 -10.2201 -7.94684 -9.64695 12.172 -9.54578 -18.6902 TIMING: 4943000 CPU: 13004.2, 0.00258917/step Wall: 13004.2, 0.00258917/step, 3.63706 hours remaining, 211.457031 MB of memory in use. ENERGY: 4943000 654.7595 1898.6815 1845.4419 119.3356 -212882.6092 18045.1331 0.0000 0.0000 34500.9037 -155818.3538 298.6770 -190319.2576 -155721.1513 299.2456 -190.9377 -156.4318 563088.3484 -2.6503 -2.7022 PRESSURE: 4944000 242.7 16.5985 -97.7093 16.5984 -30.7272 25.2546 -97.7085 25.2533 -191.084 GPRESSURE: 4944000 257.015 -28.2744 -80.0676 24.1517 31.7431 7.52465 -91.205 88.1055 -172.792 PRESSAVG: 4944000 23.3882 -16.6114 7.99739 -16.6114 -1.53677 -2.74234 7.99737 -2.7423 -34.0601 GPRESSAVG: 4944000 23.5058 -16.5884 7.87561 -16.8829 -1.69492 -2.50348 7.96348 -2.81366 -33.9815 TIMING: 4944000 CPU: 13006.8, 0.00259881/step Wall: 13006.8, 0.00259881/step, 3.64989 hours remaining, 211.457031 MB of memory in use. ENERGY: 4944000 604.9619 1877.0267 1825.4609 109.4531 -213336.9554 18325.6975 0.0000 0.0000 34464.7540 -156129.6013 298.3640 -190594.3553 -156038.8550 298.1294 6.9629 38.6554 561152.5722 -4.0696 -4.0569 LDB: ============= START OF LOAD BALANCING ============== 13010.9 LDB: ============== END OF LOAD BALANCING =============== 13010.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13010.9 LDB: ============= START OF LOAD BALANCING ============== 13011.2 LDB: Largest compute 5797 load 0.024265 is 20.2% of average load 0.120291 LDB: Average compute 0.001362 is 1.1% of average load 0.120291 LDB: TIME 13011.2 LOAD: AVG 0.120291 MAX 0.164275 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 13011.2 LOAD: AVG 0.120291 MAX 0.164275 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.805 MB LDB: TIME 13011.2 LOAD: AVG 0.120291 MAX 0.164275 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13011.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13011.2 PRESSURE: 4945000 -179.4 26.8544 35.5328 26.8535 -12.2901 109.854 35.5324 109.854 -132.85 GPRESSURE: 4945000 -202.097 -2.97384 20.5226 -1.71159 22.2669 99.616 -20.7447 90.8019 -55.5334 PRESSAVG: 4945000 10.1605 13.669 -8.88977 13.669 41.382 -14.1621 -8.88977 -14.1621 -38.7038 GPRESSAVG: 4945000 9.84242 13.5123 -9.02377 13.7615 41.4288 -14.4475 -8.66382 -13.951 -38.4429 TIMING: 4945000 CPU: 13009.4, 0.00260528/step Wall: 13009.4, 0.00260528/step, 3.65825 hours remaining, 211.781250 MB of memory in use. ENERGY: 4945000 640.7616 1865.6030 1831.7584 99.6521 -213204.8105 18122.7020 0.0000 0.0000 34218.3741 -156425.9592 296.2311 -190644.3333 -156329.7813 297.6456 -108.1801 -78.4546 560852.4981 4.2796 4.2761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4945000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4945000 WRITING COORDINATES TO RESTART FILE AT STEP 4945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4946000 -174.072 -152.241 -51.3957 -152.242 -224.36 74.4396 -51.3961 74.4383 -59.0758 GPRESSURE: 4946000 -137.812 -44.0329 -90.4868 -163.575 -170.679 61.5889 -19.5544 52.5355 -54.2933 PRESSAVG: 4946000 -29.3548 -0.473835 -10.253 -0.473875 33.6084 -0.640097 -10.253 -0.640108 -0.437585 GPRESSAVG: 4946000 -29.0681 -0.630528 -9.9388 -0.248543 33.6229 -0.496631 -10.344 -0.793258 -0.542465 TIMING: 4946000 CPU: 13012.1, 0.00267217/step Wall: 13012.1, 0.00267217/step, 3.75143 hours remaining, 211.984375 MB of memory in use. ENERGY: 4946000 602.3612 1840.4746 1843.4771 120.7122 -212728.6468 17904.9456 0.0000 0.0000 34279.2221 -156137.4541 296.7579 -190416.6761 -156042.1971 297.7298 -152.5029 -120.9282 562729.0574 1.2720 1.3375 PRESSURE: 4947000 -244.942 90.079 35.0188 90.0797 -419.405 -74.928 35.019 -74.9292 -54.6084 GPRESSURE: 4947000 -172.772 64.6024 18.0821 93.1534 -392.478 -0.224964 5.19657 -147.416 -47.7771 PRESSAVG: 4947000 21.5032 10.8662 -6.69868 10.8662 25.2495 56.5155 -6.69868 56.5155 -20.2138 GPRESSAVG: 4947000 21.5978 10.8256 -6.61129 11.0356 24.9428 56.7165 -6.58837 56.4189 -20.1856 TIMING: 4947000 CPU: 13014.6, 0.0025969/step Wall: 13014.6, 0.0025969/step, 3.64504 hours remaining, 211.984375 MB of memory in use. ENERGY: 4947000 650.0712 1830.3564 1870.5828 107.9670 -212847.5481 17978.0048 0.0000 0.0000 34565.6874 -155844.8785 299.2378 -190410.5659 -155746.1113 298.4252 -239.6518 -204.3423 562144.4017 8.8463 8.7850 PRESSURE: 4948000 -84.6184 99.4536 -23.0807 99.4538 -154.918 13.9756 -23.0812 13.9763 159.525 GPRESSURE: 4948000 -27.9162 42.4372 -5.63217 71.5328 -142.544 62.2026 -14.6939 13.0698 181.071 PRESSAVG: 4948000 -28.4095 23.6074 -25.5976 23.6074 17.7663 -10.6665 -25.5976 -10.6665 12.4683 GPRESSAVG: 4948000 -28.5324 23.2243 -25.8961 24.0706 17.7302 -10.8563 -25.7863 -10.4532 12.5254 TIMING: 4948000 CPU: 13017.2, 0.00259994/step Wall: 13017.2, 0.00259994/step, 3.64859 hours remaining, 211.984375 MB of memory in use. ENERGY: 4948000 643.3726 1889.0190 1847.2453 109.8814 -212708.9422 17986.1254 0.0000 0.0000 34649.4528 -155583.8457 299.9630 -190233.2985 -155491.2265 299.9876 -26.6704 3.5368 561499.7652 0.6084 0.5744 LDB: ============= START OF LOAD BALANCING ============== 13021.4 LDB: ============== END OF LOAD BALANCING =============== 13021.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13021.4 LDB: ============= START OF LOAD BALANCING ============== 13021.7 LDB: Largest compute 5797 load 0.023492 is 19.5% of average load 0.120305 LDB: Average compute 0.001362 is 1.1% of average load 0.120305 LDB: TIME 13021.7 LOAD: AVG 0.120305 MAX 0.165198 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 13021.7 LOAD: AVG 0.120305 MAX 0.165198 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 13021.7 LOAD: AVG 0.120305 MAX 0.165198 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 13021.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13021.7 PRESSURE: 4949000 -206.155 128.306 -40.424 128.306 139.261 106.624 -40.4246 106.623 35.3096 GPRESSURE: 4949000 -184.333 220.575 -78.5191 95.7516 168.135 161.184 -25.0341 58.7241 90.4669 PRESSAVG: 4949000 -12.8553 -10.2427 2.46205 -10.2426 5.61712 2.86406 2.46203 2.86409 -1.96476 GPRESSAVG: 4949000 -13.3792 -9.4258 2.36766 -11.1502 5.92612 2.86574 2.76079 2.83326 -1.71558 TIMING: 4949000 CPU: 13019.9, 0.00261061/step Wall: 13019.9, 0.00261061/step, 3.66282 hours remaining, 210.246094 MB of memory in use. ENERGY: 4949000 653.5988 1907.8745 1915.8898 123.2809 -213010.1341 18263.3370 0.0000 0.0000 34631.8209 -155514.3323 299.8103 -190146.1532 -155427.3935 299.7522 -10.5280 24.7564 562572.1532 -3.0677 -3.0562 PRESSURE: 4950000 -150.385 21.525 34.726 21.5229 22.9075 102.326 34.7262 102.326 -299.494 GPRESSURE: 4950000 -132.542 -45.7296 120.278 64.7021 68.9239 113.055 26.2177 77.036 -251.706 PRESSAVG: 4950000 -13.6924 8.07783 0.846206 8.0778 17.3772 4.40472 0.846227 4.40471 -12.511 GPRESSAVG: 4950000 -13.3347 8.02328 1.46774 8.60279 17.3341 3.89605 0.737223 4.7612 -12.4668 TIMING: 4950000 CPU: 13022.5, 0.00259387/step Wall: 13022.5, 0.00259387/step, 3.63863 hours remaining, 210.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4950000 614.8567 1896.8639 1850.3144 100.2460 -212731.3386 18057.9300 0.0000 0.0000 34629.9876 -155581.1400 299.7945 -190211.1275 -155482.8121 299.6046 -142.3238 -105.1079 562160.4212 -2.9420 -2.8224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4950000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4950000 WRITING COORDINATES TO RESTART FILE AT STEP 4950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4951000 -248.916 -42.4442 132.434 -42.445 -192.871 -29.0496 132.433 -29.0486 -212.958 GPRESSURE: 4951000 -160.5 -71.9855 205.982 -47.2149 -169.186 -87.1276 150.399 37.5968 -208.79 PRESSAVG: 4951000 -12.6418 19.8248 -15.0041 19.8248 60.1856 -12.8063 -15.0041 -12.8063 -13.8191 GPRESSAVG: 4951000 -12.5052 19.6633 -14.9947 19.6831 60.0618 -11.9436 -15.6312 -13.311 -13.6516 TIMING: 4951000 CPU: 13025.6, 0.00312367/step Wall: 13025.6, 0.00312367/step, 4.38095 hours remaining, 210.246094 MB of memory in use. ENERGY: 4951000 670.7421 1932.9995 1875.9496 108.6877 -212804.3462 18148.3414 0.0000 0.0000 34387.8044 -155679.8215 297.6979 -190067.6259 -155586.0652 299.2878 -218.2480 -179.4921 562110.5655 11.2416 11.3017 PRESSURE: 4952000 79.6531 50.8982 13.4905 50.8999 130.305 -87.8586 13.491 -87.8595 151.671 GPRESSURE: 4952000 148.399 37.2971 19.5248 27.0264 147.083 -158.47 1.7077 -75.2589 177.136 PRESSAVG: 4952000 -19.4262 -4.76105 -29.5703 -4.761 45.4005 -2.94891 -29.5703 -2.94895 -15.8227 GPRESSAVG: 4952000 -19.4777 -5.21816 -29.5531 -4.99283 45.0935 -3.18918 -29.2897 -3.05386 -15.9081 TIMING: 4952000 CPU: 13028.2, 0.00259065/step Wall: 13028.2, 0.00259065/step, 3.63267 hours remaining, 210.246094 MB of memory in use. ENERGY: 4952000 638.4965 1886.8099 1847.7867 97.8688 -213103.9841 18315.5222 0.0000 0.0000 34681.4520 -155636.0481 300.2400 -190317.5001 -155539.5504 299.6922 120.5428 157.5392 562886.4512 3.3838 3.2359 LDB: ============= START OF LOAD BALANCING ============== 13032.3 LDB: ============== END OF LOAD BALANCING =============== 13032.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13032.3 LDB: ============= START OF LOAD BALANCING ============== 13032.6 LDB: Largest compute 5797 load 0.023051 is 19.2% of average load 0.120347 LDB: Average compute 0.001365 is 1.1% of average load 0.120347 LDB: TIME 13032.6 LOAD: AVG 0.120347 MAX 0.163794 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.043 MB LDB: TIME 13032.6 LOAD: AVG 0.120347 MAX 0.163794 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 13032.6 LOAD: AVG 0.120347 MAX 0.163794 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13032.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13032.6 PRESSURE: 4953000 -248.759 5.62752 19.6959 5.62629 26.5027 62.3942 19.6957 62.3922 -58.0683 GPRESSURE: 4953000 -172.801 69.5212 2.89648 -38.2578 36.448 29.214 -22.5173 58.1451 -48.1347 PRESSAVG: 4953000 12.0868 -0.840187 -16.4908 -0.840207 -19.3458 18.0512 -16.4908 18.0512 12.4316 GPRESSAVG: 4953000 12.0364 -0.446767 -16.493 -0.840466 -18.8541 18.3587 -16.5483 17.6599 11.9548 TIMING: 4953000 CPU: 13030.8, 0.00260979/step Wall: 13030.8, 0.00260979/step, 3.65879 hours remaining, 212.738281 MB of memory in use. ENERGY: 4953000 662.6427 1895.6659 1852.2944 109.5346 -212437.8852 17871.6896 0.0000 0.0000 34643.1635 -155402.8945 299.9085 -190046.0580 -155304.9109 299.4636 -93.4415 -61.4960 561352.1949 1.7242 1.7124 PRESSURE: 4954000 -217.302 110.015 37.5631 110.015 94.8211 112.806 37.5633 112.806 59.2028 GPRESSURE: 4954000 -214.76 118.396 76.2967 116.155 140.206 145.177 29.1893 93.1252 102.218 PRESSAVG: 4954000 -16.1494 -32.9331 -5.01949 -32.9331 17.4647 9.35191 -5.01945 9.35194 9.11263 GPRESSAVG: 4954000 -15.9527 -33.0205 -5.35884 -33.0057 17.2715 9.10564 -4.87267 9.7527 9.268 TIMING: 4954000 CPU: 13033.4, 0.00259808/step Wall: 13033.4, 0.00259808/step, 3.64165 hours remaining, 212.941406 MB of memory in use. ENERGY: 4954000 617.7839 1875.1909 1852.7570 111.6773 -212257.5150 17903.2195 0.0000 0.0000 34678.0148 -155218.8715 300.2102 -189896.8863 -155123.8408 300.4024 -21.0928 9.2212 562083.1314 3.4760 3.5289 PRESSURE: 4955000 -171.733 169.204 120.248 169.204 242.884 -85.2961 120.248 -85.2957 47.6824 GPRESSURE: 4955000 -128.898 190.127 49.3882 110.63 196.668 -134.065 98.2992 -65.846 146.217 PRESSAVG: 4955000 -7.2853 9.65336 14.5523 9.65333 13.668 23.5117 14.5523 23.5117 8.33517 GPRESSAVG: 4955000 -7.37684 9.37123 14.7101 9.82577 13.7223 23.3678 14.3693 23.2982 8.33975 TIMING: 4955000 CPU: 13036, 0.00259289/step Wall: 13036, 0.00259289/step, 3.63364 hours remaining, 212.941406 MB of memory in use. ENERGY: 4955000 639.8203 1923.3740 1840.8638 96.2278 -212830.8231 18265.3914 0.0000 0.0000 34530.9100 -155534.2357 298.9367 -190065.1457 -155436.2624 299.8357 39.6111 71.3290 563564.8820 4.9060 4.8951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4955000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4955000 WRITING COORDINATES TO RESTART FILE AT STEP 4955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4956000 -51.1258 -2.96882 -25.6257 -2.96844 186.394 -10.3605 -25.6262 -10.3612 165.613 GPRESSURE: 4956000 23.4115 -21.2417 -92.9749 5.20437 209.788 -71.4708 -76.8624 -53.947 175.655 PRESSAVG: 4956000 -0.162477 -3.76225 7.74806 -3.76224 -35.4009 -0.291379 7.74807 -0.291343 35.1823 GPRESSAVG: 4956000 0.0695526 -3.94657 8.09319 -3.50592 -35.4046 0.455963 7.34207 -0.549669 35.0101 TIMING: 4956000 CPU: 13038.6, 0.00260746/step Wall: 13038.6, 0.00260746/step, 3.65335 hours remaining, 212.941406 MB of memory in use. ENERGY: 4956000 641.7506 1885.6259 1854.9301 116.4514 -213172.2433 18442.6927 0.0000 0.0000 34601.9148 -155628.8778 299.5514 -190230.7927 -155540.5206 299.0494 100.2935 136.2848 562931.8215 -0.1270 -0.1083 LDB: ============= START OF LOAD BALANCING ============== 13042.7 LDB: ============== END OF LOAD BALANCING =============== 13042.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13042.7 LDB: ============= START OF LOAD BALANCING ============== 13043 LDB: Largest compute 5797 load 0.023831 is 19.8% of average load 0.120286 LDB: Average compute 0.001360 is 1.1% of average load 0.120286 LDB: TIME 13043 LOAD: AVG 0.120286 MAX 0.164407 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.934 MB LDB: TIME 13043 LOAD: AVG 0.120286 MAX 0.164407 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.008 MB LDB: TIME 13043 LOAD: AVG 0.120286 MAX 0.164407 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.008 MB LDB: ============== END OF LOAD BALANCING =============== 13043 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13043 PRESSURE: 4957000 -197.007 -60.3214 18.8584 -60.3225 -213.665 -111.246 18.8592 -111.247 -79.5625 GPRESSURE: 4957000 -169.936 -84.8024 79.1282 -48.4505 -159.268 -80.6903 -16.6383 -127.504 -64.0813 PRESSAVG: 4957000 -4.12484 32.7545 -26.9908 32.7544 17.0707 -15.4401 -26.9908 -15.4401 -2.95184 GPRESSAVG: 4957000 -4.2011 32.9539 -27.1683 32.7353 17.3227 -16.2098 -26.3731 -14.8894 -2.95111 TIMING: 4957000 CPU: 13041.2, 0.00260013/step Wall: 13041.2, 0.00260013/step, 3.64235 hours remaining, 210.789062 MB of memory in use. ENERGY: 4957000 656.4526 1831.0737 1858.2143 99.1316 -212700.0505 17806.8980 0.0000 0.0000 34682.6183 -155765.6621 300.2501 -190448.2803 -155661.3690 299.5235 -163.4115 -131.0951 563528.2945 3.3314 3.3902 PRESSURE: 4958000 -87.3222 65.968 32.7294 65.9676 411.324 65.7636 32.7292 65.7635 -137.01 GPRESSURE: 4958000 -33.1538 149.738 -31.6268 91.0104 424.794 90.2083 55.0287 62.2741 -106.402 PRESSAVG: 4958000 3.1806 -3.3757 -1.54697 -3.37574 3.37374 10.8873 -1.54697 10.8873 -17.1693 GPRESSAVG: 4958000 3.50545 -3.38612 -1.54818 -3.53806 2.92637 11.0416 -1.42292 10.5127 -17.0938 TIMING: 4958000 CPU: 13043.8, 0.00259496/step Wall: 13043.8, 0.00259496/step, 3.63439 hours remaining, 210.988281 MB of memory in use. ENERGY: 4958000 647.7729 1837.0133 1860.0585 119.1221 -212829.4656 18192.5818 0.0000 0.0000 34493.4294 -155679.4875 298.6123 -190172.9169 -155589.5864 299.1195 62.3304 95.0794 562171.3142 -3.5383 -3.5540 PRESSURE: 4959000 -366.972 -14.4996 83.5507 -14.5001 -212.14 -164.34 83.5504 -164.341 -363.712 GPRESSURE: 4959000 -342.306 49.8088 -10.7968 2.17625 -181.163 -193.314 112.516 -172.334 -324.241 PRESSAVG: 4959000 8.84924 20.5825 -20.8703 20.5825 6.20394 -5.15687 -20.8703 -5.15685 -0.203312 GPRESSAVG: 4959000 8.59655 20.4164 -20.8818 20.5136 6.12445 -5.31509 -20.9777 -4.51767 -0.0809447 TIMING: 4959000 CPU: 13046.4, 0.00258964/step Wall: 13046.4, 0.00258964/step, 3.62621 hours remaining, 210.988281 MB of memory in use. ENERGY: 4959000 636.8399 1918.1098 1877.4467 110.1586 -212279.6462 17690.5450 0.0000 0.0000 34472.4090 -155574.1372 298.4303 -190046.5462 -155481.8621 299.9526 -314.2747 -282.5700 563057.3936 4.9500 4.8800 PRESSURE: 4960000 69.0698 -85.0883 -60.0984 -85.0869 4.85659 -224.066 -60.0977 -224.066 -260.887 GPRESSURE: 4960000 145.395 -110.261 28.0521 -125.488 4.48624 -172.137 -77.135 -156.797 -227.297 PRESSAVG: 4960000 19.0799 14.8919 2.33039 14.8918 34.3755 -27.3041 2.3304 -27.3041 -41.5723 GPRESSAVG: 4960000 19.0203 15.0416 2.2814 14.892 34.4356 -27.0859 2.09519 -27.5988 -41.7302 TIMING: 4960000 CPU: 13049, 0.00259564/step Wall: 13049, 0.00259564/step, 3.63389 hours remaining, 210.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4960000 635.5729 1863.0105 1843.0772 111.3790 -212810.7415 18063.4760 0.0000 0.0000 34605.8908 -155688.3350 299.5859 -190294.2258 -155594.9313 299.3584 -62.3202 -25.8054 561859.1296 3.9610 3.9086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4960000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4960000 WRITING COORDINATES TO RESTART FILE AT STEP 4960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13053.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13053.2 LDB: =============== DONE WITH MIGRATION ================ 13053.2 LDB: ============= START OF LOAD BALANCING ============== 13053.4 LDB: Largest compute 5797 load 0.024310 is 20.2% of average load 0.120457 LDB: Average compute 0.001363 is 1.1% of average load 0.120457 LDB: TIME 13053.4 LOAD: AVG 0.120457 MAX 0.163435 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.527 MB LDB: TIME 13053.4 LOAD: AVG 0.120457 MAX 0.163435 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.715 MB LDB: TIME 13053.4 LOAD: AVG 0.120457 MAX 0.163435 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13053.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13053.4 PRESSURE: 4961000 -140.671 21.1385 103.314 21.1371 195.37 -41.661 103.314 -41.6609 -79.6996 GPRESSURE: 4961000 -96 85.5866 159.187 -53.0549 172.516 -53.0922 78.2639 -92.7852 -18.3347 PRESSAVG: 4961000 7.48353 -14.0674 7.44956 -14.0674 8.43529 -14.7961 7.44955 -14.7961 -4.97352 GPRESSAVG: 4961000 7.42814 -14.1364 7.88309 -13.7171 8.43023 -14.9428 6.87792 -15.4835 -5.01436 TIMING: 4961000 CPU: 13051.6, 0.00266141/step Wall: 13051.6, 0.00266141/step, 3.72523 hours remaining, 210.917969 MB of memory in use. ENERGY: 4961000 670.5994 1886.1891 1847.1496 106.8419 -212797.0627 17981.2532 0.0000 0.0000 34545.9800 -155759.0495 299.0672 -190305.0294 -155664.7003 299.1048 -8.3334 19.3937 560885.1238 3.6484 3.6147 PRESSURE: 4962000 -369.182 -114.28 143.344 -114.281 -435.143 -137.076 143.345 -137.075 -293.94 GPRESSURE: 4962000 -366.573 -151.492 251.608 -153.861 -386.828 -86.7591 59.3052 -124.995 -239.92 PRESSAVG: 4962000 12.7156 -9.37492 5.90386 -9.37494 7.99953 -40.2462 5.90387 -40.2462 -20.7523 GPRESSAVG: 4962000 12.7344 -9.29025 5.43434 -9.36612 7.95354 -40.0764 6.5095 -39.9728 -20.7162 TIMING: 4962000 CPU: 13054.2, 0.00258901/step Wall: 13054.2, 0.00258901/step, 3.62318 hours remaining, 210.917969 MB of memory in use. ENERGY: 4962000 645.2786 1864.3279 1858.8185 104.1356 -212369.6633 17695.4175 0.0000 0.0000 34632.9515 -155568.7337 299.8201 -190201.6852 -155475.0788 299.4627 -366.0885 -331.1072 564082.8301 -0.0124 -0.0094 PRESSURE: 4963000 -126.649 -17.4278 18.3651 -17.4289 -107.198 -179.354 18.3643 -179.354 -258.84 GPRESSURE: 4963000 -76.9579 -97.1378 96.4253 -37.2403 -108.829 -217.983 -88.2146 -187.881 -204.746 PRESSAVG: 4963000 13.5025 12.9151 19.0552 12.9151 -8.9684 -17.9273 19.0551 -17.9273 -4.77623 GPRESSAVG: 4963000 13.4054 12.716 19.5205 12.972 -9.07325 -18.1812 18.8665 -17.8418 -4.76775 TIMING: 4963000 CPU: 13056.8, 0.00259149/step Wall: 13056.8, 0.00259149/step, 3.62593 hours remaining, 210.917969 MB of memory in use. ENERGY: 4963000 590.4418 1862.6356 1858.6183 106.2411 -212878.1827 18074.2375 0.0000 0.0000 34309.5473 -156076.4612 297.0204 -190386.0085 -155982.5829 298.9191 -164.2290 -130.1777 563444.4751 -0.0807 -0.1452 PRESSURE: 4964000 80.3987 77.3096 147.679 77.309 -262.278 -17.2136 147.679 -17.2143 124.704 GPRESSURE: 4964000 115.497 48.4757 133.055 146.334 -250.028 29.598 118.162 -41.3758 177.185 PRESSAVG: 4964000 0.97873 -15.9602 24.8399 -15.9602 -25.4999 -15.3949 24.8399 -15.3948 25.9888 GPRESSAVG: 4964000 0.888823 -15.7389 24.4007 -16.5075 -25.3357 -15.5547 25.0111 -14.954 25.9986 TIMING: 4964000 CPU: 13059.4, 0.00258289/step Wall: 13059.4, 0.00258289/step, 3.61318 hours remaining, 210.917969 MB of memory in use. ENERGY: 4964000 649.7246 1871.0748 1844.2941 109.0743 -213048.5637 18127.5400 0.0000 0.0000 34490.7610 -155956.0950 298.5892 -190446.8560 -155864.0068 298.2212 -19.0585 14.2181 562165.0099 0.4892 0.5172 LDB: ============= START OF LOAD BALANCING ============== 13063.5 LDB: ============== END OF LOAD BALANCING =============== 13063.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13063.5 LDB: ============= START OF LOAD BALANCING ============== 13063.8 LDB: Largest compute 5797 load 0.023845 is 19.8% of average load 0.120356 LDB: Average compute 0.001356 is 1.1% of average load 0.120356 LDB: TIME 13063.8 LOAD: AVG 0.120356 MAX 0.16563 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.434 MB LDB: TIME 13063.8 LOAD: AVG 0.120356 MAX 0.16563 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.434 MB LDB: TIME 13063.8 LOAD: AVG 0.120356 MAX 0.16563 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.434 MB LDB: ============== END OF LOAD BALANCING =============== 13063.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13063.8 PRESSURE: 4965000 213.447 -79.7346 -131.217 -79.7337 -83.8915 -44.6115 -131.217 -44.6108 147.888 GPRESSURE: 4965000 231.705 -121.924 -83.4351 -4.3331 -52.3274 -2.87569 -88.2259 -81.063 197.423 PRESSAVG: 4965000 20.5078 0.480923 -6.08789 0.480942 0.860204 8.8903 -6.08789 8.89032 -12.7919 GPRESSAVG: 4965000 20.4045 0.884677 -6.22119 0.401538 0.836188 9.29239 -5.96541 8.63326 -12.6375 TIMING: 4965000 CPU: 13062, 0.00261554/step Wall: 13062, 0.00261554/step, 3.65813 hours remaining, 211.070312 MB of memory in use. ENERGY: 4965000 670.0094 1875.6362 1864.3633 109.2663 -212978.1004 18308.2827 0.0000 0.0000 34322.4081 -155828.1345 297.1317 -190150.5426 -155726.8185 298.7375 92.4812 125.6003 561004.9327 2.8587 2.8677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4965000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4965000 WRITING COORDINATES TO RESTART FILE AT STEP 4965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4966000 174.49 132.567 50.1025 132.568 -238.493 70.3079 50.103 70.3085 -85.6855 GPRESSURE: 4966000 227.911 130.03 48.3989 170.632 -235.755 74.1962 25.2602 84.4848 -27.5027 PRESSAVG: 4966000 -44.8533 13.1767 13.0236 13.1767 14.1622 -15.6993 13.0236 -15.6993 30.4991 GPRESSAVG: 4966000 -44.6408 13.0974 13.0712 12.793 14.2567 -15.8877 12.6505 -15.7275 30.3135 TIMING: 4966000 CPU: 13064.6, 0.00261814/step Wall: 13064.6, 0.00261814/step, 3.66103 hours remaining, 211.070312 MB of memory in use. ENERGY: 4966000 644.0518 1902.3626 1830.7517 112.8905 -212968.0222 18127.1470 0.0000 0.0000 34710.4167 -155640.4019 300.4907 -190350.8186 -155540.7514 299.7323 -49.8961 -11.7822 560897.3750 -0.0640 -0.0235 PRESSURE: 4967000 -296.489 -49.3526 67.65 -49.3517 -114.719 10.5901 67.6509 10.5895 -119.457 GPRESSURE: 4967000 -210.619 49.5286 -22.7469 -152.345 -132.405 137.317 96.8651 -77.1402 -87.8338 PRESSAVG: 4967000 0.485323 0.541201 -25 0.541196 -37.0323 -24.9047 -25 -24.9047 8.04929 GPRESSAVG: 4967000 0.46504 0.0747416 -25.5294 0.985605 -36.9569 -25.097 -24.4693 -24.6412 8.10908 TIMING: 4967000 CPU: 13067.2, 0.00259443/step Wall: 13067.2, 0.00259443/step, 3.62716 hours remaining, 211.070312 MB of memory in use. ENERGY: 4967000 646.6699 1915.5916 1830.0095 115.5966 -212405.7847 17824.4044 0.0000 0.0000 34582.2224 -155491.2903 299.3810 -190073.5127 -155397.5507 299.9720 -176.8885 -143.6191 563037.3942 -9.4992 -9.4609 PRESSURE: 4968000 176.594 39.0951 -83.9703 39.0953 -220.826 148.097 -83.9705 148.097 62.7245 GPRESSURE: 4968000 199.35 -21.4386 -122.674 54.7557 -195.378 208.393 -25.2299 144.025 114.055 PRESSAVG: 4968000 0.208644 -4.38128 35.0625 -4.3813 1.7469 18.1658 35.0626 18.1658 -15.664 GPRESSAVG: 4968000 0.248694 -4.07938 35.8975 -4.67833 1.81213 18.3978 34.6891 17.8002 -15.7078 TIMING: 4968000 CPU: 13069.8, 0.00259262/step Wall: 13069.8, 0.00259262/step, 3.62391 hours remaining, 211.070312 MB of memory in use. ENERGY: 4968000 612.1327 1912.9162 1840.0652 101.9634 -213193.1468 18297.7372 0.0000 0.0000 34610.2085 -155818.1236 299.6232 -190428.3321 -155716.7886 299.9678 6.1641 39.3424 562710.5079 -4.5695 -4.5490 LDB: ============= START OF LOAD BALANCING ============== 13073.9 LDB: ============== END OF LOAD BALANCING =============== 13073.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13073.9 LDB: ============= START OF LOAD BALANCING ============== 13074.2 LDB: Largest compute 5797 load 0.022572 is 18.8% of average load 0.120380 LDB: Average compute 0.001353 is 1.1% of average load 0.120380 LDB: TIME 13074.2 LOAD: AVG 0.12038 MAX 0.164971 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.363 MB LDB: TIME 13074.2 LOAD: AVG 0.12038 MAX 0.164971 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.363 MB LDB: TIME 13074.2 LOAD: AVG 0.12038 MAX 0.164971 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13074.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13074.2 PRESSURE: 4969000 -219.944 -16.5077 5.99186 -16.5091 -193.765 197.707 5.99124 197.708 -197.826 GPRESSURE: 4969000 -227.377 -75.259 0.607333 -6.97781 -98.2541 144.83 -44.5329 144.411 -183.002 PRESSAVG: 4969000 -11.7175 -33.6211 11.9344 -33.6211 -19.9411 29.8051 11.9344 29.805 26.2748 GPRESSAVG: 4969000 -12.0935 -34.14 11.8623 -33.2384 -19.681 29.4842 12.0731 30.0613 26.261 TIMING: 4969000 CPU: 13072.4, 0.00259956/step Wall: 13072.4, 0.00259956/step, 3.63288 hours remaining, 211.527344 MB of memory in use. ENERGY: 4969000 646.4760 1874.8720 1838.4023 114.8891 -212648.5896 17868.6807 0.0000 0.0000 34402.6928 -155902.5768 297.8268 -190305.2696 -155808.3557 299.1112 -203.8448 -169.5444 563058.8170 -1.7946 -1.8378 PRESSURE: 4970000 -189.452 70.2088 -168.596 70.2083 152.001 144.415 -168.596 144.414 155.861 GPRESSURE: 4970000 -144.155 20.2627 -173.743 106.512 156.553 95.5779 -181.324 92.316 212.327 PRESSAVG: 4970000 -25.0477 -21.035 -0.234062 -21.0351 47.6812 7.90241 -0.234045 7.90242 -11.561 GPRESSAVG: 4970000 -24.7073 -20.4011 -0.648497 -21.5273 47.5049 8.2467 0.0680028 7.76646 -11.587 TIMING: 4970000 CPU: 13075, 0.00258488/step Wall: 13075, 0.00258488/step, 3.61164 hours remaining, 211.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4970000 625.8558 1928.6372 1845.0487 101.5982 -213397.4254 18289.9281 0.0000 0.0000 34635.9861 -155970.3712 299.8464 -190606.3573 -155879.4754 298.0334 39.4698 74.9084 563193.3117 3.6908 3.7368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4970000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4970000 WRITING COORDINATES TO RESTART FILE AT STEP 4970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4971000 104.983 -144.786 53.0216 -144.787 -99.1384 109.838 53.0218 109.836 -56.9452 GPRESSURE: 4971000 97.6295 -171.565 33.0547 -76.5331 -65.2651 87.7523 18.9427 149.917 33.6832 PRESSAVG: 4971000 16.2978 11.3466 5.18635 11.3466 18.1851 -30.8331 5.18633 -30.8331 -40.82 GPRESSAVG: 4971000 16.1031 10.8969 5.68015 11.6541 18.4098 -31.2916 5.08706 -30.5655 -40.9979 TIMING: 4971000 CPU: 13077.6, 0.00259246/step Wall: 13077.6, 0.00259246/step, 3.62152 hours remaining, 211.855469 MB of memory in use. ENERGY: 4971000 644.9087 1851.5115 1828.6231 104.2928 -213326.7530 18296.2799 0.0000 0.0000 34516.6289 -156084.5080 298.8131 -190601.1369 -155992.1846 297.9619 -17.0335 22.0159 560965.0623 -2.1124 -2.1617 PRESSURE: 4972000 -43.3995 38.4222 70.9274 38.4234 -61.8312 -58.8455 70.9286 -58.8454 -236.825 GPRESSURE: 4972000 0.856691 -11.5319 168.315 80.3276 -20.7071 -50.6172 -5.28065 -35.1915 -217.634 PRESSAVG: 4972000 -17.4571 11.4778 0.0267346 11.4779 13.0121 8.42 0.0267626 8.41999 -3.14207 GPRESSAVG: 4972000 -17.5913 11.2398 -0.00241017 11.2781 12.9431 9.16776 0.151954 7.95121 -3.26312 TIMING: 4972000 CPU: 13080.2, 0.0025877/step Wall: 13080.2, 0.0025877/step, 3.61415 hours remaining, 211.855469 MB of memory in use. ENERGY: 4972000 643.2731 1987.3444 1853.3247 111.7217 -213071.1762 18158.6148 0.0000 0.0000 34687.5631 -155629.3345 300.2929 -190316.8976 -155532.9822 299.1499 -114.0186 -79.1616 561913.5312 -2.5290 -2.6371 LDB: ============= START OF LOAD BALANCING ============== 13084.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13084.3 LDB: =============== DONE WITH MIGRATION ================ 13084.3 LDB: ============= START OF LOAD BALANCING ============== 13084.6 LDB: Largest compute 5797 load 0.024299 is 20.2% of average load 0.120322 LDB: Average compute 0.001364 is 1.1% of average load 0.120322 LDB: TIME 13084.6 LOAD: AVG 0.120322 MAX 0.164282 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.934 MB LDB: TIME 13084.6 LOAD: AVG 0.120322 MAX 0.164283 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.953 MB LDB: TIME 13084.6 LOAD: AVG 0.120322 MAX 0.164283 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13084.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13084.6 PRESSURE: 4973000 -41.1575 -139.584 -39.757 -139.583 353.618 -25.4565 -39.7573 -25.4558 390.187 GPRESSURE: 4973000 38.1761 -141.432 -89.0683 -106.076 342.97 4.31438 -29.7131 -74.2055 416.353 PRESSAVG: 4973000 22.5139 8.12086 -21.3232 8.12088 -10.772 -3.43631 -21.3232 -3.43632 -20.737 GPRESSAVG: 4973000 22.6063 8.23985 -21.4306 8.22562 -11.1068 -3.74623 -21.6357 -2.8331 -20.6014 TIMING: 4973000 CPU: 13082.8, 0.00260954/step Wall: 13082.8, 0.00260954/step, 3.64393 hours remaining, 210.175781 MB of memory in use. ENERGY: 4973000 628.5233 1940.5874 1846.3284 112.3019 -212962.0482 18307.3830 0.0000 0.0000 34672.1562 -155454.7680 300.1595 -190126.9241 -155363.9474 300.1196 234.2158 265.8330 560264.0201 -2.9984 -3.0339 PRESSURE: 4974000 75.8234 54.8738 -115.903 54.8754 129.114 -13.5925 -115.903 -13.5922 190.893 GPRESSURE: 4974000 41.9426 91.2191 -62.4147 -54.8008 227.404 -4.05896 -113.301 -109.248 232.316 PRESSAVG: 4974000 -20.2082 -10.4058 -13.4642 -10.4058 18.8823 0.969329 -13.4642 0.969282 22.1823 GPRESSAVG: 4974000 -20.1243 -10.3145 -13.7836 -10.7996 19.0202 0.969837 -13.0599 0.898139 21.8351 TIMING: 4974000 CPU: 13085.4, 0.00259439/step Wall: 13085.4, 0.00259439/step, 3.62205 hours remaining, 210.175781 MB of memory in use. ENERGY: 4974000 653.7521 1920.5274 1839.4127 117.2562 -213345.8711 18379.0723 0.0000 0.0000 34502.2136 -155933.6368 298.6883 -190435.8504 -155840.6245 298.9923 131.9434 167.2206 560276.0663 6.9521 6.9103 PRESSURE: 4975000 -144.827 152.158 39.5256 152.159 -68.7734 -45.2145 39.5251 -45.213 40.1329 GPRESSURE: 4975000 -106.27 149.52 126.269 133.777 -102.173 33.1032 20.0259 -41.4017 129.793 PRESSAVG: 4975000 -15.2442 12.216 15.4952 12.216 -3.12318 -26.1006 15.4953 -26.1006 9.20865 GPRESSAVG: 4975000 -15.1683 12.1509 15.808 12.3129 -3.45884 -26.1696 15.3892 -25.6399 9.40623 TIMING: 4975000 CPU: 13088, 0.0025985/step Wall: 13088, 0.0025985/step, 3.62707 hours remaining, 210.175781 MB of memory in use. ENERGY: 4975000 605.2459 1924.8583 1834.1879 101.9774 -213144.8578 18094.8651 0.0000 0.0000 34608.9565 -155974.7667 299.6124 -190583.7232 -155879.5519 298.4629 -57.8224 -26.2166 561313.7644 -3.0529 -3.0736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4975000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4975000 WRITING COORDINATES TO RESTART FILE AT STEP 4975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4976000 25.4225 99.8284 -45.4359 99.8281 -59.6325 -32.6285 -45.436 -32.6282 -295.093 GPRESSURE: 4976000 19.1046 145.213 -35.199 107.415 -24.5503 -26.8228 16.8309 -73.2518 -225.975 PRESSAVG: 4976000 26.3968 -13.9939 -35.7002 -13.994 3.11576 -13.1241 -35.7002 -13.1241 -15.4419 GPRESSAVG: 4976000 26.2924 -14.1119 -36.0742 -13.8729 3.21794 -12.8855 -35.5485 -14.2481 -15.6835 TIMING: 4976000 CPU: 13090.6, 0.00267131/step Wall: 13090.6, 0.00267131/step, 3.72796 hours remaining, 210.175781 MB of memory in use. ENERGY: 4976000 621.9285 1962.3930 1848.7080 107.6685 -212998.8216 18150.8988 0.0000 0.0000 34290.7515 -156016.4732 296.8577 -190307.2247 -155927.5427 298.3105 -109.7676 -77.1401 562737.4845 4.6902 4.6089 LDB: ============= START OF LOAD BALANCING ============== 13094.8 LDB: ============== END OF LOAD BALANCING =============== 13094.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13094.8 LDB: ============= START OF LOAD BALANCING ============== 13095 LDB: Largest compute 5797 load 0.023516 is 19.5% of average load 0.120320 LDB: Average compute 0.001360 is 1.1% of average load 0.120320 LDB: TIME 13095 LOAD: AVG 0.12032 MAX 0.163861 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 13095 LOAD: AVG 0.12032 MAX 0.163861 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 13095 LOAD: AVG 0.12032 MAX 0.163861 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: ============== END OF LOAD BALANCING =============== 13095 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13095 PRESSURE: 4977000 147.045 -40.8166 91.1923 -40.8167 -57.8517 -164.968 91.1916 -164.969 32.6553 GPRESSURE: 4977000 187.521 -81.5331 123.083 5.96584 -60.0515 -201.495 53.5101 -214.171 102.665 PRESSAVG: 4977000 -9.45556 46.2093 -3.49038 46.2093 21.1134 -14.0607 -3.49038 -14.0608 10.9316 GPRESSAVG: 4977000 -9.19495 46.8424 -2.72997 46.0148 20.6137 -14.3776 -3.9758 -13.3882 11.0762 TIMING: 4977000 CPU: 13093.2, 0.00259679/step Wall: 13093.2, 0.00259679/step, 3.62324 hours remaining, 211.457031 MB of memory in use. ENERGY: 4977000 688.1639 1856.0681 1843.9238 114.5591 -213201.3720 18334.3775 0.0000 0.0000 34146.6897 -156217.5900 295.6105 -190364.2797 -156122.8000 298.0062 40.6161 76.7118 561383.7012 7.5298 7.4983 PRESSURE: 4978000 -63.8124 -30.3055 -32.4696 -30.3049 -64.9791 41.3407 -32.4691 41.3416 -66.6543 GPRESSURE: 4978000 0.717763 -35.9476 -75.5982 -37.9076 -26.626 149.025 -48.8211 -7.34348 -74.2654 PRESSAVG: 4978000 -5.41865 2.88258 -5.7495 2.88257 1.32149 -16.9296 -5.7495 -16.9296 6.34737 GPRESSAVG: 4978000 -5.78219 2.25673 -6.2927 3.43762 1.60347 -16.8576 -5.23002 -17.2332 6.25514 TIMING: 4978000 CPU: 13095.8, 0.00259939/step Wall: 13095.8, 0.00259939/step, 3.62615 hours remaining, 211.457031 MB of memory in use. ENERGY: 4978000 619.8742 1871.2608 1851.4039 114.3834 -213007.1917 18018.3084 0.0000 0.0000 34376.9745 -156154.9864 297.6041 -190531.9609 -156063.9081 297.5496 -65.1486 -33.3912 561995.1042 0.7501 0.6921 PRESSURE: 4979000 -168.219 80.9323 108.953 80.9321 175.473 4.6854 108.954 4.6857 -86.7627 GPRESSURE: 4979000 -107.899 116.797 48.9012 64.0385 186.93 -92.0168 149.54 10.5247 -67.2707 PRESSAVG: 4979000 8.4162 -2.24462 18.1236 -2.24458 5.88108 -4.15682 18.1236 -4.15681 -18.0398 GPRESSAVG: 4979000 8.38914 -1.57175 18.0908 -2.61579 5.62566 -3.92721 18.2714 -4.12199 -18.097 TIMING: 4979000 CPU: 13098.4, 0.00259768/step Wall: 13098.4, 0.00259768/step, 3.62304 hours remaining, 211.457031 MB of memory in use. ENERGY: 4979000 621.3303 1922.1837 1835.9799 108.0869 -213369.2172 18246.4882 0.0000 0.0000 34514.5835 -156120.5648 298.7954 -190635.1483 -156029.6677 297.9899 -26.5027 3.9201 561751.2803 -1.2475 -1.3607 PRESSURE: 4980000 77.6002 46.0801 81.0887 46.0808 -160.723 43.5749 81.087 43.5761 -46.6572 GPRESSURE: 4980000 77.9867 120.013 134.435 39.0093 -140.429 54.8418 55.706 -50.3366 32.9899 PRESSAVG: 4980000 20.1459 -0.841669 24.2389 -0.841663 26.6852 14.8941 24.2389 14.8941 -40.3493 GPRESSAVG: 4980000 19.9579 -1.5052 24.5932 -0.97419 26.6937 14.6147 24.1187 14.9336 -40.1118 TIMING: 4980000 CPU: 13101, 0.0025992/step Wall: 13101, 0.0025992/step, 3.62444 hours remaining, 211.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4980000 663.4877 1928.7865 1852.3980 113.0083 -213414.8625 18436.6618 0.0000 0.0000 34582.3217 -155838.1985 299.3818 -190420.5202 -155749.0594 298.2545 -43.2599 -9.8176 564103.6398 2.1606 2.1799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4980000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4980000 WRITING COORDINATES TO RESTART FILE AT STEP 4980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13105.2 LDB: ============== END OF LOAD BALANCING =============== 13105.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13105.2 LDB: ============= START OF LOAD BALANCING ============== 13105.5 LDB: Largest compute 5797 load 0.023793 is 19.8% of average load 0.120328 LDB: Average compute 0.001360 is 1.1% of average load 0.120328 LDB: TIME 13105.5 LOAD: AVG 0.120328 MAX 0.165181 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 13105.5 LOAD: AVG 0.120328 MAX 0.165181 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 13105.5 LOAD: AVG 0.120328 MAX 0.165181 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13105.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13105.5 PRESSURE: 4981000 -182.043 13.1751 -188.195 13.1748 -259.384 -47.4915 -188.195 -47.4918 -237.745 GPRESSURE: 4981000 -149.677 114.173 -80.6161 -76.1611 -249.515 -67.2227 -278.428 2.4379 -176.347 PRESSAVG: 4981000 24.1963 -33.39 6.30205 -33.39 -44.5706 -30.0747 6.30206 -30.0747 28.9339 GPRESSAVG: 4981000 24.3384 -33.4912 6.62649 -33.246 -44.4926 -30.2655 6.18752 -29.4747 28.4895 TIMING: 4981000 CPU: 13103.7, 0.00262563/step Wall: 13103.7, 0.00262563/step, 3.66056 hours remaining, 211.527344 MB of memory in use. ENERGY: 4981000 662.0082 1818.2006 1832.9119 102.4723 -213209.6575 18063.7503 0.0000 0.0000 34439.7437 -156290.5706 298.1475 -190730.3143 -156205.1155 298.1922 -226.3907 -191.8463 561874.3087 2.8532 2.7784 PRESSURE: 4982000 -286.77 -91.8776 25.8413 -91.877 157.013 57.6162 25.8416 57.6158 -39.4893 GPRESSURE: 4982000 -181.826 8.66491 26.437 -128.033 137.648 120.21 68.2935 39.4829 -37.1503 PRESSAVG: 4982000 -8.90238 19.1938 -6.86156 19.1938 -3.53838 21.3628 -6.86157 21.3628 -3.97538 GPRESSAVG: 4982000 -8.91111 19.5427 -7.0253 19.0878 -3.89292 21.5704 -7.14169 20.9756 -3.84913 TIMING: 4982000 CPU: 13106.2, 0.0025858/step Wall: 13106.2, 0.0025858/step, 3.60431 hours remaining, 211.597656 MB of memory in use. ENERGY: 4982000 635.0690 1914.2698 1843.5919 104.9185 -212767.0637 18084.8707 0.0000 0.0000 34325.2002 -155859.1436 297.1559 -190184.3438 -155769.9304 298.3088 -56.4156 -27.1096 562939.5585 -5.4720 -5.5511 PRESSURE: 4983000 -247.387 48.3627 18.9656 48.3619 -150.859 75.4109 18.9648 75.4107 -250.308 GPRESSURE: 4983000 -210.502 87.5316 -26.0678 -5.68949 -117.729 72.7785 66.1012 86.3216 -216.827 PRESSAVG: 4983000 -23.824 11.9453 -21.2454 11.9453 13.4649 2.54346 -21.2454 2.54343 22.7735 GPRESSAVG: 4983000 -23.7925 11.8224 -21.345 12.0637 13.6412 2.4249 -20.8651 2.56972 22.529 TIMING: 4983000 CPU: 13108.8, 0.00257793/step Wall: 13108.8, 0.00257793/step, 3.59263 hours remaining, 211.597656 MB of memory in use. ENERGY: 4983000 678.5824 1884.2845 1832.9116 118.7735 -212917.9114 18061.0956 0.0000 0.0000 34629.3927 -155712.8711 299.7893 -190342.2638 -155616.9942 299.2993 -216.1847 -181.6860 560965.2679 4.1381 4.1259 PRESSURE: 4984000 -84.6495 -5.51921 27.3152 -5.51988 -236.681 -145.446 27.3158 -145.446 -18.9347 GPRESSURE: 4984000 -40.5817 -41.563 -2.25116 -6.53016 -213.524 -77.8828 7.75552 -110.536 20.631 PRESSAVG: 4984000 -13.6176 -30.6578 21.629 -30.6578 39.9723 6.34959 21.629 6.3496 -5.93658 GPRESSAVG: 4984000 -13.7517 -30.6543 21.6652 -31.178 39.9885 6.52934 21.7018 6.26607 -5.86009 TIMING: 4984000 CPU: 13111.4, 0.00257837/step Wall: 13111.4, 0.00257837/step, 3.59254 hours remaining, 211.597656 MB of memory in use. ENERGY: 4984000 692.8096 1870.2172 1855.1846 106.7179 -213265.8154 18377.0817 0.0000 0.0000 34739.8136 -155623.9908 300.7452 -190363.8044 -155524.4337 299.1879 -113.4217 -77.8250 563506.7832 6.8060 6.7923 LDB: ============= START OF LOAD BALANCING ============== 13115.5 LDB: ============== END OF LOAD BALANCING =============== 13115.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13115.5 LDB: ============= START OF LOAD BALANCING ============== 13115.8 LDB: Largest compute 5797 load 0.024430 is 20.3% of average load 0.120418 LDB: Average compute 0.001358 is 1.1% of average load 0.120418 LDB: TIME 13115.8 LOAD: AVG 0.120418 MAX 0.165088 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.168 MB LDB: TIME 13115.8 LOAD: AVG 0.120418 MAX 0.165088 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.371 MB LDB: TIME 13115.8 LOAD: AVG 0.120418 MAX 0.165088 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13115.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13115.8 PRESSURE: 4985000 185.492 -75.858 -28.2843 -75.8577 -16.0531 -0.0634151 -28.2858 -0.0622605 -48.6137 GPRESSURE: 4985000 185.233 -74.8318 9.41828 -133.008 100.851 1.41916 -62.5797 1.63508 -61.127 PRESSAVG: 4985000 42.2 5.09105 24.6297 5.09107 6.37896 -12.3044 24.6297 -12.3045 -36.2145 GPRESSAVG: 4985000 42.1262 5.0013 24.303 5.34954 6.3938 -12.3095 24.691 -12.5949 -35.8763 TIMING: 4985000 CPU: 13114, 0.00260966/step Wall: 13114, 0.00260966/step, 3.6354 hours remaining, 210.757812 MB of memory in use. ENERGY: 4985000 662.8562 1929.3406 1838.2282 116.7977 -212705.7034 18119.8784 0.0000 0.0000 34591.1469 -155447.4556 299.4582 -190038.6025 -155360.5279 299.8609 40.2750 74.9857 562230.7419 4.1215 4.2146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4985000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4985000 WRITING COORDINATES TO RESTART FILE AT STEP 4985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4986000 -119.989 -32.7261 -10.6519 -32.7239 93.7096 -20.6 -10.6531 -20.6016 263.493 GPRESSURE: 4986000 -107.031 -36.0527 47.1872 -92.3733 135.069 -49.2607 -34.8156 1.45978 300.343 PRESSAVG: 4986000 -22.9354 10.6719 -8.19994 10.6719 28.6099 -0.754807 -8.19994 -0.754838 -16.9721 GPRESSAVG: 4986000 -22.5349 10.7325 -7.53693 11.0528 28.3159 -0.591192 -8.67159 -0.584755 -17.324 TIMING: 4986000 CPU: 13116.7, 0.00267101/step Wall: 13116.7, 0.00267101/step, 3.72012 hours remaining, 210.757812 MB of memory in use. ENERGY: 4986000 624.2071 1928.5073 1823.5561 95.2795 -213058.4182 18328.5229 0.0000 0.0000 34556.9450 -155701.4004 299.1621 -190258.3453 -155612.3410 299.7355 79.0713 109.4600 561132.9897 -3.7659 -3.8477 PRESSURE: 4987000 87.033 -67.8014 162.995 -67.8013 24.3609 -70.3685 162.994 -70.3692 -56.6436 GPRESSURE: 4987000 111.85 -24.9234 198.889 -52.3212 88.4549 -29.868 122.413 -65.4015 -36.8402 PRESSAVG: 4987000 -4.36109 -21.3283 3.70075 -21.3283 30.0866 -8.65566 3.70076 -8.65564 -26.0066 GPRESSAVG: 4987000 -4.6515 -21.3831 3.58745 -21.5387 30.282 -8.13578 4.06167 -8.97199 -25.9576 TIMING: 4987000 CPU: 13119.3, 0.00260024/step Wall: 13119.3, 0.00260024/step, 3.62083 hours remaining, 210.757812 MB of memory in use. ENERGY: 4987000 654.7073 1863.8388 1856.0186 111.7846 -212867.2014 18179.4299 0.0000 0.0000 34830.2578 -155371.1645 301.5282 -190201.4222 -155270.6880 299.7016 18.2501 54.4881 562832.0289 -0.0937 -0.1090 PRESSURE: 4988000 5.53625 -84.3155 30.8962 -84.3157 50.968 8.28734 30.8954 8.28623 -94.2334 GPRESSURE: 4988000 49.9291 -111.117 31.1498 7.80961 87.1015 -18.5379 62.2727 -2.66679 -85.2041 PRESSAVG: 4988000 4.42328 -17.1882 32.8625 -17.1882 28.6192 -16.847 32.8625 -16.847 -42.5381 GPRESSAVG: 4988000 4.54908 -17.4049 32.716 -17.2726 28.6453 -17.2263 32.8702 -16.5345 -42.5489 TIMING: 4988000 CPU: 13121.9, 0.00260175/step Wall: 13121.9, 0.00260175/step, 3.62221 hours remaining, 210.757812 MB of memory in use. ENERGY: 4988000 634.1088 1891.0565 1862.3263 119.7557 -213319.0528 18336.6295 0.0000 0.0000 34456.9810 -156018.1950 298.2967 -190475.1760 -155921.5472 299.1593 -12.5764 17.2755 561593.3151 -3.1652 -3.1182 LDB: ============= START OF LOAD BALANCING ============== 13126 LDB: ============== END OF LOAD BALANCING =============== 13126 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13126 LDB: ============= START OF LOAD BALANCING ============== 13126.3 LDB: Largest compute 5796 load 0.022975 is 19.1% of average load 0.120418 LDB: Average compute 0.001362 is 1.1% of average load 0.120418 LDB: TIME 13126.3 LOAD: AVG 0.120418 MAX 0.165144 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 13126.3 LOAD: AVG 0.120418 MAX 0.165144 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 13126.3 LOAD: AVG 0.120418 MAX 0.165144 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: ============== END OF LOAD BALANCING =============== 13126.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13126.3 PRESSURE: 4989000 -281.667 -125.587 179.128 -125.589 126.145 101.664 179.127 101.663 17.4027 GPRESSURE: 4989000 -283.702 -177.27 164.215 -77.4264 165.415 112.019 167.708 153.612 72.4935 PRESSAVG: 4989000 24.6912 -18.5564 29.9928 -18.5564 -34.8332 19.0921 29.9928 19.0921 6.97151 GPRESSAVG: 4989000 24.4711 -18.1563 30.3425 -19.0131 -34.6069 18.4454 29.937 19.635 7.06558 TIMING: 4989000 CPU: 13124.5, 0.00261948/step Wall: 13124.5, 0.00261948/step, 3.64617 hours remaining, 210.246094 MB of memory in use. ENERGY: 4989000 676.8494 1864.7742 1826.6229 102.8471 -213228.1507 18420.0849 0.0000 0.0000 34496.2788 -155840.6934 298.6369 -190336.9722 -155745.9706 298.5214 -46.0399 -15.2644 563256.4356 -1.0568 -1.0234 PRESSURE: 4990000 -96.5435 -5.33942 -7.09985 -5.33929 -13.0712 -98.3284 -7.10036 -98.3274 -27.31 GPRESSURE: 4990000 -43.9403 -2.98348 119.846 -90.4261 23.0289 -31.3067 -80.9972 -76.5211 -20.2158 PRESSAVG: 4990000 -35.7673 -0.947332 16.1194 -0.947314 0.71619 -3.39243 16.1194 -3.39244 37.2195 GPRESSAVG: 4990000 -35.5858 -0.730608 16.5613 -0.469885 0.533902 -3.30458 15.7638 -3.87562 37.053 TIMING: 4990000 CPU: 13127.1, 0.00259629/step Wall: 13127.1, 0.00259629/step, 3.61316 hours remaining, 210.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4990000 638.1808 1900.9768 1852.6511 105.2837 -213053.5961 18275.3843 0.0000 0.0000 34572.7211 -155708.3982 299.2987 -190281.1194 -155618.2152 298.2576 -45.6416 -13.7091 564107.5572 0.7228 0.6670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4990000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4990000 WRITING COORDINATES TO RESTART FILE AT STEP 4990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4991000 22.9359 34.6351 -107.71 34.6356 -71.7171 -27.2615 -107.708 -27.262 -33.4274 GPRESSURE: 4991000 37.3748 -0.205026 -221.007 109.973 -44.6835 -14.9334 -118.075 30.0871 9.44042 PRESSAVG: 4991000 -6.65224 -10.9737 14.4685 -10.9738 25.7589 -8.58559 14.4685 -8.58558 -23.8371 GPRESSAVG: 4991000 -6.59237 -11.0374 14.4118 -10.8411 26.0091 -8.54166 14.5286 -8.51755 -24.1798 TIMING: 4991000 CPU: 13131.1, 0.00400612/step Wall: 13131.1, 0.00400612/step, 5.57407 hours remaining, 210.246094 MB of memory in use. ENERGY: 4991000 657.6775 1950.0454 1839.8564 111.8701 -212944.7899 18167.5134 0.0000 0.0000 34610.7710 -155607.0562 299.6281 -190217.8272 -155524.1331 299.6658 -27.4029 0.7106 563386.3889 -1.5768 -1.5877 PRESSURE: 4992000 -28.0201 61.3021 -95.6872 61.3015 41.368 115.159 -95.6866 115.159 -103.741 GPRESSURE: 4992000 31.0125 19.7457 -107.866 107.286 59.2228 70.6556 -15.5133 122.65 -74.5415 PRESSAVG: 4992000 2.18496 -0.219477 -16.383 -0.219501 -7.10563 -1.13162 -16.383 -1.13166 16.3737 GPRESSAVG: 4992000 1.85222 -0.35836 -16.33 -0.573286 -6.97013 -1.05272 -15.8607 -1.7146 16.552 TIMING: 4992000 CPU: 13133.7, 0.00260352/step Wall: 13133.7, 0.00260352/step, 3.62178 hours remaining, 210.246094 MB of memory in use. ENERGY: 4992000 652.2109 1947.3336 1850.8105 109.6490 -212632.6309 17997.9764 0.0000 0.0000 34483.6100 -155591.0405 298.5273 -190074.6505 -155487.7289 299.2938 -30.1311 5.2312 562390.3617 3.8177 3.8114 LDB: ============= START OF LOAD BALANCING ============== 13137.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13137.9 LDB: =============== DONE WITH MIGRATION ================ 13137.9 LDB: ============= START OF LOAD BALANCING ============== 13138.1 LDB: Largest compute 5797 load 0.022525 is 18.7% of average load 0.120296 LDB: Average compute 0.001355 is 1.1% of average load 0.120296 LDB: TIME 13138.1 LOAD: AVG 0.120296 MAX 0.164189 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 13138.1 LOAD: AVG 0.120296 MAX 0.164189 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 13138.1 LOAD: AVG 0.120296 MAX 0.164189 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: ============== END OF LOAD BALANCING =============== 13138.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13138.1 PRESSURE: 4993000 66.1591 31.0378 76.2166 31.0383 -131.752 -32.8519 76.2165 -32.852 55.0277 GPRESSURE: 4993000 53.0744 -11.8021 98.0113 125.236 -51.8235 11.178 91.957 -28.763 104.43 PRESSAVG: 4993000 -9.64024 18.5912 -16.6449 18.5912 -4.94042 -2.71278 -16.6449 -2.71279 -3.97334 GPRESSAVG: 4993000 -9.42159 18.4981 -16.6663 18.6814 -5.12775 -2.90135 -16.9458 -2.4521 -3.96892 TIMING: 4993000 CPU: 13136.3, 0.0026131/step Wall: 13136.3, 0.0026131/step, 3.63438 hours remaining, 211.527344 MB of memory in use. ENERGY: 4993000 669.5648 1933.7129 1836.5344 102.4716 -212461.7286 18029.0939 0.0000 0.0000 34546.9988 -155343.3521 299.0760 -189890.3509 -155253.5313 299.4165 -3.5218 35.2271 562054.7103 -6.1847 -6.1728 PRESSURE: 4994000 -132.871 12.3664 -82.6569 12.3661 -89.2575 -122.036 -82.6572 -122.035 119.828 GPRESSURE: 4994000 -47.365 -40.3471 -92.8328 -42.4449 -87.1249 -64.6301 -44.8777 -111.442 129.447 PRESSAVG: 4994000 16.2578 16.7376 -4.66685 16.7376 37.9059 -17.3458 -4.66685 -17.3458 -26.3195 GPRESSAVG: 4994000 16.2429 16.7859 -5.14578 16.762 37.9421 -16.9918 -4.70292 -17.7068 -26.4463 TIMING: 4994000 CPU: 13138.9, 0.00260045/step Wall: 13138.9, 0.00260045/step, 3.61608 hours remaining, 211.597656 MB of memory in use. ENERGY: 4994000 645.4128 1911.8384 1822.6010 109.3453 -212899.4214 18170.8913 0.0000 0.0000 34786.1527 -155453.1798 301.1464 -190239.3325 -155346.2754 299.7163 -34.1000 -1.6810 563804.0190 9.2814 9.2463 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4995000 WRITING COORDINATES TO RESTART FILE AT STEP 4995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4995000 241.251 173.743 -8.08278 173.742 144.581 227.579 -8.08294 227.58 97.6978 GPRESSURE: 4995000 286.898 217.439 -55.4165 141.316 202.231 231.147 46.2582 163.802 108.144 PRESSAVG: 4995000 -18.4814 -8.72248 -17.5792 -8.72249 -32.9222 10.6156 -17.5792 10.6156 42.6824 GPRESSAVG: 4995000 -18.3998 -8.12784 -17.4168 -9.04114 -33.0905 10.6055 -17.4719 10.7824 42.4665 TIMING: 4995000 CPU: 13141.5, 0.00261095/step Wall: 13141.5, 0.00261095/step, 3.62994 hours remaining, 211.597656 MB of memory in use. ENERGY: 4995000 668.3686 1923.0010 1852.6443 106.2629 -213212.5680 18528.2432 0.0000 0.0000 34729.2904 -155404.7576 300.6541 -190134.0480 -155306.0011 299.9132 161.1764 199.0907 562487.3875 -2.9071 -3.0079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4995000 PRESSURE: 4996000 8.16798 8.67856 59.7697 8.67886 -179.225 138.726 59.7699 138.725 80.0017 GPRESSURE: 4996000 17.8275 -14.5119 81.5008 4.4812 -156.693 126.017 64.5321 147.587 157.048 PRESSAVG: 4996000 14.5221 34.13 13.6077 34.13 -5.41176 39.9449 13.6077 39.9449 -5.9209 GPRESSAVG: 4996000 14.314 33.6714 13.2461 34.332 -5.7136 39.2692 13.9638 40.0207 -5.22221 TIMING: 4996000 CPU: 13144.1, 0.00258442/step Wall: 13144.1, 0.00258442/step, 3.59234 hours remaining, 211.597656 MB of memory in use. ENERGY: 4996000 664.3798 1863.2015 1816.0638 112.6646 -212390.1675 18073.7577 0.0000 0.0000 34505.3649 -155354.7352 298.7156 -189860.1001 -155259.4315 300.2329 -30.3518 6.0606 562219.2503 1.0631 1.1261 LDB: ============= START OF LOAD BALANCING ============== 13148.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13148.3 LDB: =============== DONE WITH MIGRATION ================ 13148.3 LDB: ============= START OF LOAD BALANCING ============== 13148.5 LDB: Largest compute 5797 load 0.023779 is 19.7% of average load 0.120406 LDB: Average compute 0.001356 is 1.1% of average load 0.120406 LDB: TIME 13148.5 LOAD: AVG 0.120406 MAX 0.164647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 13148.5 LOAD: AVG 0.120406 MAX 0.164647 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.984 MB LDB: TIME 13148.5 LOAD: AVG 0.120406 MAX 0.164647 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.984 MB LDB: ============== END OF LOAD BALANCING =============== 13148.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13148.5 PRESSURE: 4997000 -137.397 175.4 52.0897 175.4 -421.83 171.878 52.0898 171.878 -151.666 GPRESSURE: 4997000 -149.66 182.024 30.0216 199.181 -359.582 148.304 12.9958 138.259 -99.7579 PRESSAVG: 4997000 -20.5336 29.2319 -33.655 29.2319 -18.8417 16.3322 -33.6551 16.3322 42.0017 GPRESSAVG: 4997000 -20.2102 28.9162 -32.9089 29.8634 -18.8963 16.559 -33.8733 16.1191 41.6765 TIMING: 4997000 CPU: 13146.7, 0.00260058/step Wall: 13146.7, 0.00260058/step, 3.61408 hours remaining, 211.910156 MB of memory in use. ENERGY: 4997000 670.3622 1867.8024 1880.0616 114.1203 -212339.7641 17833.4665 0.0000 0.0000 34642.9544 -155330.9968 299.9067 -189973.9512 -155238.7132 299.9173 -236.9644 -202.9999 565139.0191 0.8755 0.8566 PRESSURE: 4998000 -57.2817 -67.3463 -36.6113 -67.3445 -246.435 2.49677 -36.6119 2.4953 -8.02131 GPRESSURE: 4998000 -46.4221 -35.92 -70.5169 -180.909 -173.256 -42.9616 -92.8147 -65.4525 23.4731 PRESSAVG: 4998000 16.873 -11.4322 1.74065 -11.4322 33.9569 7.12374 1.74065 7.12367 -49.5117 GPRESSAVG: 4998000 16.6737 -11.2428 1.2285 -11.653 34.255 7.11133 2.12477 7.37337 -49.4447 TIMING: 4998000 CPU: 13149.3, 0.00259695/step Wall: 13149.3, 0.00259695/step, 3.60832 hours remaining, 211.910156 MB of memory in use. ENERGY: 4998000 639.1201 1922.1121 1872.4276 114.8317 -212505.6808 17929.0892 0.0000 0.0000 34722.4577 -155305.6423 300.5950 -190028.1000 -155210.3748 300.2354 -103.9128 -65.4016 563327.9549 0.4394 0.4947 PRESSURE: 4999000 -183.268 17.7486 -93.9265 17.7485 -281.144 -15.4772 -93.9266 -15.4776 -161.004 GPRESSURE: 4999000 -150.43 -62.5879 -44.2043 6.22972 -257.666 -30.8616 -119.247 -90.1757 -110.673 PRESSAVG: 4999000 10.6556 5.069 9.96943 5.06903 14.0605 15.4678 9.96945 15.4678 -4.38162 GPRESSAVG: 4999000 10.6346 4.91311 10.038 4.85262 13.985 15.7925 9.8306 15.14 -4.1184 TIMING: 4999000 CPU: 13151.9, 0.00259721/step Wall: 13151.9, 0.00259721/step, 3.60796 hours remaining, 211.910156 MB of memory in use. ENERGY: 4999000 626.8681 1889.5765 1829.4521 100.4037 -212389.2538 17862.4133 0.0000 0.0000 34635.6423 -155444.8979 299.8434 -190080.5402 -155344.5740 300.2509 -208.4723 -172.9231 564055.9848 6.7782 6.8337 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5000000 WRITING COORDINATES TO RESTART FILE AT STEP 5000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5000000 -332.338 195.353 -29.8182 195.353 -207.65 -172.203 -29.8174 -172.204 -203.456 GPRESSURE: 5000000 -251.912 182.132 -97.8267 190.155 -251.291 -161.949 -36.2778 -136.194 -140.991 PRESSAVG: 5000000 14.5511 16.5574 13.7784 16.5574 -15.8335 4.40388 13.7784 4.40391 -22.7727 GPRESSAVG: 5000000 14.8642 16.7572 13.884 17.0769 -15.8473 4.1917 13.5938 4.69803 -22.9323 TIMING: 5000000 CPU: 13154.5, 0.00260498/step Wall: 13154.5, 0.00260498/step, 3.61803 hours remaining, 211.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000000 646.8047 1883.1473 1847.8227 113.4273 -212195.7850 17771.8327 0.0000 0.0000 34418.7754 -155513.9750 297.9660 -189932.7504 -155424.3222 299.5978 -247.8143 -214.7315 563599.0366 -8.0184 -7.9718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000000 WRITING VELOCITIES TO RESTART FILE AT STEP 5000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13158.7 LDB: ============== END OF LOAD BALANCING =============== 13158.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13158.7 LDB: ============= START OF LOAD BALANCING ============== 13158.9 LDB: Largest compute 5797 load 0.023915 is 19.9% of average load 0.120301 LDB: Average compute 0.001357 is 1.1% of average load 0.120301 LDB: TIME 13158.9 LOAD: AVG 0.120301 MAX 0.164196 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 13158.9 LOAD: AVG 0.120301 MAX 0.164196 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 13158.9 LOAD: AVG 0.120301 MAX 0.164196 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13158.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13158.9 PRESSURE: 5001000 -8.09671 24.4591 -54.6844 24.46 -271.443 -64.8 -54.6829 -64.8021 3.4095 GPRESSURE: 5001000 -16.8394 27.9831 -43.9915 27.3608 -239.863 11.154 -94.7889 -67.1779 60.3969 PRESSAVG: 5001000 13.1948 14.4287 -17.5553 14.4287 6.94749 13.9257 -17.5553 13.9257 -2.36852 GPRESSAVG: 5001000 12.9433 14.6701 -17.1086 14.1689 7.06249 14.0623 -17.9412 14.0142 -2.37481 TIMING: 5001000 CPU: 13157.1, 0.00260965/step Wall: 13157.1, 0.00260965/step, 3.62379 hours remaining, 212.093750 MB of memory in use. ENERGY: 5001000 668.6487 1896.9681 1837.6419 109.6866 -212801.8487 18173.3447 0.0000 0.0000 34502.0013 -155613.5574 298.6865 -190115.5586 -155518.0425 299.6524 -92.0433 -65.4352 563538.5857 5.9246 5.8770 PRESSURE: 5002000 116.902 -52.4303 -3.01299 -52.4309 -62.559 -125.922 -3.01233 -125.92 -154.059 GPRESSURE: 5002000 147.205 -13.0679 77.8486 -48.5098 -31.5732 -98.9046 -41.1056 -169.251 -123.834 PRESSAVG: 5002000 20.128 15.7675 -3.12378 15.7675 -23.9628 -7.49721 -3.12379 -7.49717 4.92127 GPRESSAVG: 5002000 20.1328 15.8738 -3.44491 15.6006 -24.154 -7.6809 -2.53319 -7.52538 5.12422 TIMING: 5002000 CPU: 13159.7, 0.00258601/step Wall: 13159.7, 0.00258601/step, 3.59024 hours remaining, 212.164062 MB of memory in use. ENERGY: 5002000 665.8169 1896.1058 1858.3479 111.4632 -213128.3621 18175.4433 0.0000 0.0000 35065.9908 -155355.1941 303.5690 -190421.1850 -155260.3529 299.9792 -33.2388 -2.7342 561227.1088 0.3622 0.3677 PRESSURE: 5003000 159.734 150.052 47.3673 150.051 222.327 115.976 47.3669 115.976 91.5215 GPRESSURE: 5003000 150.678 180.57 32.2115 153.123 280.643 108.269 83.256 46.1086 150.291 PRESSAVG: 5003000 12.0458 24.5154 1.33134 24.5153 -13.6587 -1.0719 1.33131 -1.0719 -15.731 GPRESSAVG: 5003000 11.7211 24.3935 1.15157 24.6378 -13.3202 -1.52629 1.08963 -1.37549 -15.5989 TIMING: 5003000 CPU: 13162.3, 0.0025884/step Wall: 13162.3, 0.0025884/step, 3.59284 hours remaining, 212.164062 MB of memory in use. ENERGY: 5003000 642.8600 1904.7171 1841.7299 104.0835 -213023.7701 18302.2320 0.0000 0.0000 34700.6137 -155527.5338 300.4059 -190228.1475 -155434.5697 299.9530 157.8609 193.8707 561503.4353 -5.7813 -5.7327 PRESSURE: 5004000 -108.321 31.1045 -32.462 31.1038 52.5298 117.552 -32.4614 117.552 319.272 GPRESSURE: 5004000 -110.468 75.9346 -140.581 20.5515 76.3063 203.994 -69.8006 -14.669 389.1 PRESSAVG: 5004000 11.8101 -24.5933 8.02306 -24.5933 17.0442 -26.0028 8.02308 -26.0028 -1.81341 GPRESSAVG: 5004000 12.0844 -24.4751 8.03132 -24.3545 16.84 -26.2058 8.01943 -25.5595 -1.80937 TIMING: 5004000 CPU: 13164.9, 0.00259898/step Wall: 13164.9, 0.00259898/step, 3.60681 hours remaining, 212.164062 MB of memory in use. ENERGY: 5004000 665.8215 1912.6221 1848.5231 117.9187 -212904.8848 18188.2803 0.0000 0.0000 34519.6822 -155652.0370 298.8395 -190171.7191 -155557.4940 299.7023 87.8271 118.3126 561247.9391 9.0136 9.0384 LDB: ============= START OF LOAD BALANCING ============== 13169 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13169 LDB: =============== DONE WITH MIGRATION ================ 13169 LDB: ============= START OF LOAD BALANCING ============== 13169.3 LDB: Largest compute 5797 load 0.023491 is 19.5% of average load 0.120349 LDB: Average compute 0.001357 is 1.1% of average load 0.120349 LDB: TIME 13169.3 LOAD: AVG 0.120349 MAX 0.16416 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.449 MB LDB: TIME 13169.3 LOAD: AVG 0.120349 MAX 0.16416 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 13169.3 LOAD: AVG 0.120349 MAX 0.16416 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13169.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13169.3 PRESSURE: 5005000 -80.8714 30.244 99.6785 30.244 -42.0326 13.7574 99.6786 13.7554 -200.829 GPRESSURE: 5005000 -55.02 57.6091 125.491 -102.766 -67.9952 35.3696 80.8629 67.8261 -103.554 PRESSAVG: 5005000 8.16786 6.74183 -3.11644 6.74183 -3.68409 -29.4678 -3.11643 -29.4678 1.94784 GPRESSAVG: 5005000 8.112 6.80327 -3.41719 6.58782 -3.50689 -29.1037 -3.04802 -29.83 1.85821 TIMING: 5005000 CPU: 13167.5, 0.00260313/step Wall: 13167.5, 0.00260313/step, 3.61184 hours remaining, 210.558594 MB of memory in use. ENERGY: 5005000 625.0533 1930.0092 1824.8277 118.2870 -213208.4090 18061.2868 0.0000 0.0000 34548.9288 -156100.0161 299.0927 -190648.9450 -156004.0680 299.2349 -107.9110 -75.5230 560719.5934 2.1439 2.1544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5005000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5005000 WRITING COORDINATES TO RESTART FILE AT STEP 5005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5006000 113.077 -80.691 99.4901 -80.6911 -17.507 -156.125 99.4896 -156.126 63.9123 GPRESSURE: 5006000 146.861 5.10257 148.348 -96.8041 8.08782 -188.719 88.8562 -79.4013 107.121 PRESSAVG: 5006000 -19.586 8.53042 5.5339 8.53043 13.8731 -4.06109 5.53389 -4.06108 13.3966 GPRESSAVG: 5006000 -19.6802 8.50035 5.81968 8.37285 13.7845 -4.19361 5.91475 -3.91714 13.5873 TIMING: 5006000 CPU: 13170.2, 0.00265627/step Wall: 13170.2, 0.00265627/step, 3.68484 hours remaining, 210.757812 MB of memory in use. ENERGY: 5006000 635.6772 1848.4387 1811.6740 103.4631 -213179.5973 18297.7238 0.0000 0.0000 34736.3287 -155746.2919 300.7151 -190482.6205 -155649.7470 298.5035 53.1609 87.3566 562126.7722 2.5612 2.5639 PRESSURE: 5007000 -238.695 94.3035 167.495 94.3033 -133.856 143.522 167.495 143.523 91.129 GPRESSURE: 5007000 -219.88 158.807 163.974 53.9577 -115.204 144.676 151.852 199.27 145.091 PRESSAVG: 5007000 -28.9528 11.0423 21.8321 11.0423 34.1689 2.66226 21.8321 2.66222 -5.8644 GPRESSAVG: 5007000 -28.7968 10.7668 22.1689 11.1252 33.8854 3.13425 21.525 3.11625 -6.06664 TIMING: 5007000 CPU: 13172.8, 0.00259194/step Wall: 13172.8, 0.00259194/step, 3.59487 hours remaining, 210.757812 MB of memory in use. ENERGY: 5007000 632.3298 1869.9752 1844.4216 103.0441 -212507.2057 17774.1751 0.0000 0.0000 34675.3101 -155607.9497 300.1868 -190283.2598 -155517.6118 298.9116 -93.8072 -63.3311 562327.6387 -0.2161 -0.3260 PRESSURE: 5008000 142.084 -19.8383 95.4313 -19.8377 155.593 81.0363 95.4317 81.0351 244.613 GPRESSURE: 5008000 201.652 -20.9489 120.666 -25.2157 196.654 75.308 125.845 49.6657 235.604 PRESSAVG: 5008000 -27.7085 -4.0998 37.1251 -4.09977 21.8276 -13.922 37.1251 -13.922 -1.73272 GPRESSAVG: 5008000 -27.8432 -4.10756 37.0141 -4.04754 21.9393 -14.379 37.6466 -14.2099 -1.8846 TIMING: 5008000 CPU: 13175.3, 0.00258989/step Wall: 13175.3, 0.00258989/step, 3.59131 hours remaining, 210.757812 MB of memory in use. ENERGY: 5008000 636.0759 1892.5105 1841.8107 113.8477 -213120.6277 18493.5681 0.0000 0.0000 34584.0889 -155558.7260 299.3971 -190142.8149 -155463.8350 299.8478 180.7634 211.3032 562433.0983 -2.5379 -2.5961 LDB: ============= START OF LOAD BALANCING ============== 13179.5 LDB: ============== END OF LOAD BALANCING =============== 13179.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13179.5 LDB: ============= START OF LOAD BALANCING ============== 13179.7 LDB: Largest compute 5797 load 0.022881 is 19.0% of average load 0.120382 LDB: Average compute 0.001354 is 1.1% of average load 0.120382 LDB: TIME 13179.7 LOAD: AVG 0.120382 MAX 0.166622 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 13179.7 LOAD: AVG 0.120382 MAX 0.166622 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 13179.7 LOAD: AVG 0.120382 MAX 0.166622 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 13179.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13179.8 PRESSURE: 5009000 29.6681 184.272 174.941 184.272 -230.477 -83.0662 174.941 -83.0666 73.7933 GPRESSURE: 5009000 54.652 201.121 186.191 180.221 -177.092 -34.1743 77.4589 -64.1841 102.553 PRESSAVG: 5009000 -0.722796 -17.5503 -21.0578 -17.5503 -28.8869 31.3513 -21.0578 31.3513 36.151 GPRESSAVG: 5009000 -0.952828 -17.7143 -21.2732 -17.3545 -29.1029 31.2412 -20.8611 31.6314 36.468 TIMING: 5009000 CPU: 13177.9, 0.00260398/step Wall: 13177.9, 0.00260398/step, 3.61012 hours remaining, 212.039062 MB of memory in use. ENERGY: 5009000 662.2215 1879.5508 1834.2415 107.0873 -212317.1485 18008.1419 0.0000 0.0000 34454.8424 -155371.0630 298.2782 -189825.9054 -155271.9287 300.3091 -42.3386 -6.6292 561812.9683 2.1804 2.1374 PRESSURE: 5010000 -222.81 5.03412 -120.387 5.03451 -197.791 -100.425 -120.386 -100.425 3.7356 GPRESSURE: 5010000 -155.929 16.3327 -66.2247 -10.5632 -135.631 -69.7254 -102.27 -130.46 -24.1573 PRESSAVG: 5010000 -8.82649 5.74969 3.80562 5.74969 3.37187 -20.9006 3.80559 -20.9006 10.9243 GPRESSAVG: 5010000 -8.57656 5.67504 4.19091 5.55356 3.47159 -20.3471 3.75237 -21.39 10.6333 TIMING: 5010000 CPU: 13180.5, 0.00259871/step Wall: 13180.5, 0.00259871/step, 3.60211 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5010000 670.7849 1913.9550 1841.4548 109.9737 -212609.8532 18000.3172 0.0000 0.0000 34683.1753 -155390.1924 300.2549 -190073.3677 -155300.3833 300.1828 -138.9551 -105.2392 563553.5088 1.8232 1.8428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5010000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5010000 WRITING COORDINATES TO RESTART FILE AT STEP 5010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5011000 140.261 117.833 15.0102 117.833 153.868 -0.144366 15.0091 -0.144131 31.7398 GPRESSURE: 5011000 142.015 78.3414 -2.86717 193.084 174.639 -34.4566 -9.98391 -5.55037 111.891 PRESSAVG: 5011000 12.8811 15.1199 29.3013 15.1199 -3.72105 8.28765 29.3013 8.28763 -1.85044 GPRESSAVG: 5011000 12.646 14.9611 28.9818 15.7947 -3.79513 8.00155 28.8626 8.28499 -1.70072 TIMING: 5011000 CPU: 13183.2, 0.00261136/step Wall: 13183.2, 0.00261136/step, 3.61892 hours remaining, 212.039062 MB of memory in use. ENERGY: 5011000 619.8511 1863.9057 1824.3375 109.2553 -212849.9810 18324.3778 0.0000 0.0000 34307.1986 -155801.0550 297.0001 -190108.2537 -155704.6495 299.0013 108.6229 142.8485 560937.1664 2.4365 2.3834 PRESSURE: 5012000 -362.485 54.7437 -16.6837 54.7434 123.052 -208.076 -16.6835 -208.078 76.2582 GPRESSURE: 5012000 -288.966 93.9865 0.262632 57.5941 130.001 -158.851 -39.0162 -181.468 81.9227 PRESSAVG: 5012000 1.36045 -29.0864 44.2086 -29.0864 11.3846 26.6068 44.2085 26.6068 7.4121 GPRESSAVG: 5012000 1.22634 -28.4717 43.944 -29.7064 11.4627 26.9818 44.3358 26.8309 7.60862 TIMING: 5012000 CPU: 13185.7, 0.00258408/step Wall: 13185.7, 0.00258408/step, 3.58039 hours remaining, 212.039062 MB of memory in use. ENERGY: 5012000 613.5227 1916.0243 1833.1329 103.5832 -213418.7299 18209.9076 0.0000 0.0000 34685.3094 -156057.2497 300.2734 -190742.5592 -155962.3561 298.4107 -54.3915 -25.6805 562503.2193 6.7190 6.7659 LDB: ============= START OF LOAD BALANCING ============== 13189.9 LDB: ============== END OF LOAD BALANCING =============== 13189.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13189.9 LDB: ============= START OF LOAD BALANCING ============== 13190.1 LDB: Largest compute 5797 load 0.024596 is 20.4% of average load 0.120419 LDB: Average compute 0.001353 is 1.1% of average load 0.120419 LDB: TIME 13190.1 LOAD: AVG 0.120419 MAX 0.165296 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 13190.1 LOAD: AVG 0.120419 MAX 0.165296 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 13190.1 LOAD: AVG 0.120419 MAX 0.165296 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: ============== END OF LOAD BALANCING =============== 13190.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13190.2 PRESSURE: 5013000 136.524 4.33531 62.2063 4.33557 131.26 35.8488 62.2068 35.8478 42.8988 GPRESSURE: 5013000 174.509 15.6544 93.9351 11.0927 131.018 1.11416 46.8619 3.95222 100.993 PRESSAVG: 5013000 -11.5599 -3.86022 -27.1858 -3.86025 10.618 -10.762 -27.1858 -10.762 -4.45053 GPRESSAVG: 5013000 -11.6209 -4.09236 -26.9293 -3.77034 10.8511 -11.1047 -27.1518 -10.4867 -4.36013 TIMING: 5013000 CPU: 13188.3, 0.0026059/step Wall: 13188.3, 0.0026059/step, 3.6099 hours remaining, 210.757812 MB of memory in use. ENERGY: 5013000 641.5630 1831.7611 1869.3410 110.1906 -213522.4475 18330.4936 0.0000 0.0000 34490.1179 -156248.9804 298.5836 -190739.0983 -156149.0998 297.9528 103.5610 135.5069 560856.9458 -1.7975 -1.7100 PRESSURE: 5014000 -31.8186 83.9843 -7.532 83.9844 -87.2332 -72.2623 -7.53178 -72.2608 466.273 GPRESSURE: 5014000 -14.2827 81.2195 -37.9937 129.36 -16.9931 56.5454 39.4508 -74.4693 488.029 PRESSAVG: 5014000 -30.6179 -3.90212 10.5539 -3.9021 26.3254 -27.1096 10.5539 -27.1097 -0.883608 GPRESSAVG: 5014000 -30.6302 -3.54585 10.5007 -3.94355 26.1347 -26.9878 10.5096 -27.0187 -0.924691 TIMING: 5014000 CPU: 13190.9, 0.00258246/step Wall: 13190.9, 0.00258246/step, 3.5767 hours remaining, 210.757812 MB of memory in use. ENERGY: 5014000 618.4711 1832.6056 1827.3330 110.5178 -213432.2986 18348.5708 0.0000 0.0000 34517.5995 -156177.2008 298.8215 -190694.8003 -156082.6866 297.8252 115.7402 152.2510 561385.7551 -1.7254 -1.8067 PRESSURE: 5015000 -105.399 -28.5508 -191.188 -28.5516 -291.518 -108.543 -191.188 -108.541 -260.813 GPRESSURE: 5015000 -97.3754 -16.7525 -193.445 -38.9731 -252.094 -201.739 -116.151 -59.9507 -196.881 PRESSAVG: 5015000 17.8709 16.6857 15.4257 16.6857 -3.24218 -27.3547 15.4257 -27.3547 -6.43757 GPRESSAVG: 5015000 17.8362 16.2374 15.5712 16.5812 -3.21076 -27.1207 15.5372 -27.8528 -6.39867 TIMING: 5015000 CPU: 13193.5, 0.002596/step Wall: 13193.5, 0.002596/step, 3.59475 hours remaining, 210.757812 MB of memory in use. ENERGY: 5015000 647.3337 1926.7026 1836.3706 112.2922 -212714.5713 17715.8707 0.0000 0.0000 34419.9603 -156056.0412 297.9762 -190476.0015 -155958.9834 297.6957 -219.2434 -182.1168 560893.7526 2.7304 2.7423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5015000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5015000 WRITING COORDINATES TO RESTART FILE AT STEP 5015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5016000 -203.05 39.1369 -26.6061 39.1356 -169.877 17.7636 -26.6037 17.7647 105.729 GPRESSURE: 5016000 -135.158 -57.9766 -77.811 137.843 -120.111 -62.4963 27.2206 24.8338 88.0939 PRESSAVG: 5016000 -21.202 -3.02391 2.71691 -3.02385 1.18278 -4.62201 2.71691 -4.62201 14.0532 GPRESSAVG: 5016000 -21.4354 -2.96024 2.85747 -3.06335 1.04545 -4.54466 2.76655 -4.47096 14.2937 TIMING: 5016000 CPU: 13196.1, 0.00261126/step Wall: 13196.1, 0.00261126/step, 3.61514 hours remaining, 210.757812 MB of memory in use. ENERGY: 5016000 643.4788 1899.4530 1856.8906 99.7826 -213286.8030 18235.9026 0.0000 0.0000 34592.5521 -155958.7433 299.4704 -190551.2955 -155857.1597 298.5179 -89.0658 -55.7248 562371.2117 -1.9887 -2.0321 LDB: ============= START OF LOAD BALANCING ============== 13200.3 LDB: ============== END OF LOAD BALANCING =============== 13200.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13200.3 LDB: ============= START OF LOAD BALANCING ============== 13200.5 LDB: Largest compute 5797 load 0.025376 is 21.1% of average load 0.120315 LDB: Average compute 0.001347 is 1.1% of average load 0.120315 LDB: TIME 13200.5 LOAD: AVG 0.120315 MAX 0.165675 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.301 MB LDB: TIME 13200.5 LOAD: AVG 0.120315 MAX 0.165675 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: TIME 13200.5 LOAD: AVG 0.120315 MAX 0.165675 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: ============== END OF LOAD BALANCING =============== 13200.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13200.6 PRESSURE: 5017000 -64.6963 -156.979 5.59833 -156.978 42.6983 163.775 5.59867 163.774 -67.1436 GPRESSURE: 5017000 -37.1793 -251.913 -18.5773 -111.884 123.703 172.815 49.5044 112.092 -85.4353 PRESSAVG: 5017000 -32.7843 18.7683 8.07201 18.7683 15.7694 -10.1765 8.07203 -10.1765 18.5667 GPRESSAVG: 5017000 -32.973 18.7383 7.57747 18.9431 15.7215 -10.5501 7.65551 -9.68808 18.4805 TIMING: 5017000 CPU: 13198.7, 0.00261174/step Wall: 13198.7, 0.00261174/step, 3.61508 hours remaining, 213.578125 MB of memory in use. ENERGY: 5017000 605.5622 1916.6506 1872.0644 112.8909 -212352.4245 17792.2388 0.0000 0.0000 34447.6319 -155605.3856 298.2158 -190053.0175 -155519.1315 298.9589 -29.7139 0.3627 561419.6067 0.5173 0.4097 PRESSURE: 5018000 156.421 -30.1161 29.4054 -30.1156 14.5271 124.384 29.4056 124.384 -60.7059 GPRESSURE: 5018000 99.035 -17.9414 43.4279 0.179714 16.0273 111.736 3.00709 222.169 92.2318 PRESSAVG: 5018000 19.695 19.5652 5.40554 19.5652 -23.153 -0.0798162 5.40553 -0.0798146 -14.0886 GPRESSAVG: 5018000 20.0571 19.4988 5.7933 19.6187 -23.225 0.115909 5.79821 -0.234804 -14.3411 TIMING: 5018000 CPU: 13201.3, 0.00259983/step Wall: 13201.3, 0.00259983/step, 3.59787 hours remaining, 213.781250 MB of memory in use. ENERGY: 5018000 641.2597 1916.9208 1829.2562 120.2236 -212848.3626 18176.9292 0.0000 0.0000 34479.2990 -155684.4743 298.4899 -190163.7732 -155596.7787 299.2023 36.7474 69.0980 561632.5346 -5.8489 -5.8363 PRESSURE: 5019000 382.793 -49.8985 -54.526 -49.899 423.911 -36.6435 -54.5268 -36.6436 23.1187 GPRESSURE: 5019000 404.392 -61.8859 -74.795 -88.1542 469.814 -84.4719 -23.0446 -93.4229 56.7392 PRESSAVG: 5019000 24.7949 3.88811 8.38637 3.88809 10.0862 35.143 8.3864 35.143 -20.5896 GPRESSAVG: 5019000 24.4903 4.45531 8.32411 3.49776 10.3085 35.6346 8.67348 34.9362 -20.4781 TIMING: 5019000 CPU: 13204, 0.00260369/step Wall: 13204, 0.00260369/step, 3.60249 hours remaining, 213.781250 MB of memory in use. ENERGY: 5019000 636.8604 1919.0035 1827.9589 112.8626 -213286.3158 18460.5977 0.0000 0.0000 34822.6471 -155506.3855 301.4623 -190329.0327 -155412.9555 299.0795 276.6077 310.3149 562171.3620 4.7638 4.7736 PRESSURE: 5020000 -268.089 -50.018 -41.6347 -50.0182 -200.461 -124.904 -41.6343 -124.903 287.007 GPRESSURE: 5020000 -259.856 -7.61935 22.2711 -130.777 -180.961 -33.1357 -83.4898 -98.5205 359.676 PRESSAVG: 5020000 1.599 -32.7985 -7.46908 -32.7985 12.8411 -10.776 -7.46909 -10.776 -11.3888 GPRESSAVG: 5020000 1.64961 -32.9613 -7.26671 -32.1931 12.7644 -11.2794 -8.22776 -10.5222 -11.3639 TIMING: 5020000 CPU: 13206.6, 0.00260751/step Wall: 13206.6, 0.00260751/step, 3.60706 hours remaining, 213.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5020000 681.2511 1905.8403 1840.7395 127.0650 -212777.8929 18134.4380 0.0000 0.0000 34357.8822 -155730.6768 297.4388 -190088.5590 -155628.9705 300.0361 -60.5145 -27.0470 561992.5004 1.0171 1.0167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5020000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5020000 WRITING COORDINATES TO RESTART FILE AT STEP 5020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13210.8 LDB: ============== END OF LOAD BALANCING =============== 13210.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13210.8 LDB: ============= START OF LOAD BALANCING ============== 13211 LDB: Largest compute 5797 load 0.024066 is 20.0% of average load 0.120430 LDB: Average compute 0.001350 is 1.1% of average load 0.120430 LDB: TIME 13211 LOAD: AVG 0.12043 MAX 0.167737 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.301 MB LDB: TIME 13211 LOAD: AVG 0.12043 MAX 0.167737 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.371 MB LDB: TIME 13211 LOAD: AVG 0.12043 MAX 0.167737 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13211 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13211.1 PRESSURE: 5021000 -178.105 36.7368 85.2379 36.7362 116.668 70.8374 85.2374 70.836 -185.242 GPRESSURE: 5021000 -169.837 81.8974 114.324 14.3602 184.737 54.1564 65.8722 108.782 -167.762 PRESSAVG: 5021000 -21.6821 -4.23021 22.7596 -4.23017 11.3013 -3.86585 22.7596 -3.8659 12.0059 GPRESSAVG: 5021000 -21.721 -4.34831 22.5914 -4.68182 11.4783 -3.57617 23.1985 -4.12669 11.8288 TIMING: 5021000 CPU: 13209.3, 0.00269671/step Wall: 13209.3, 0.00269671/step, 3.7297 hours remaining, 209.734375 MB of memory in use. ENERGY: 5021000 659.6711 1856.4226 1863.6852 110.6539 -212400.0924 17869.7977 0.0000 0.0000 34820.2702 -155219.5917 301.4418 -190039.8619 -155115.2727 299.6119 -82.2264 -50.9542 560956.1554 0.5417 0.5287 PRESSURE: 5022000 391.631 -115.189 -193.251 -115.188 -144.604 4.67071 -193.251 4.66915 258.231 GPRESSURE: 5022000 397.229 -76.4643 -200.559 -74.4029 -55.8795 -73.3414 -203.143 151.094 261.229 PRESSAVG: 5022000 39.3999 5.96541 14.7004 5.9654 -17.8062 34.838 14.7004 34.8381 -6.14817 GPRESSAVG: 5022000 39.5567 5.92996 14.4495 6.26388 -17.9185 34.5647 14.8343 34.7273 -6.10127 TIMING: 5022000 CPU: 13211.8, 0.00259023/step Wall: 13211.8, 0.00259023/step, 3.58171 hours remaining, 209.734375 MB of memory in use. ENERGY: 5022000 632.8654 1878.3334 1854.6790 120.9395 -213016.5276 18454.6768 0.0000 0.0000 34451.4328 -155623.6007 298.2487 -190075.0335 -155528.3373 300.3465 168.4195 200.8596 562329.7968 5.1485 5.1790 PRESSURE: 5023000 22.0051 -39.9112 -81.0253 -39.9117 -135.488 51.5242 -81.026 51.5243 -14.1158 GPRESSURE: 5023000 43.4483 -33.0081 13.4674 -62.446 -118.819 129.907 -133.376 30.8007 49.8193 PRESSAVG: 5023000 1.06849 -10.2247 -0.498812 -10.2246 -2.85433 12.0641 -0.498813 12.0642 4.21296 GPRESSAVG: 5023000 0.947946 -10.4813 -1.09818 -10.4306 -2.76289 12.1207 -0.291951 12.1398 4.24208 TIMING: 5023000 CPU: 13214.4, 0.00258667/step Wall: 13214.4, 0.00258667/step, 3.57607 hours remaining, 209.734375 MB of memory in use. ENERGY: 5023000 608.8195 1890.2071 1840.3188 106.6425 -212584.1794 18088.8906 0.0000 0.0000 34438.5402 -155610.7607 298.1371 -190049.3009 -155516.1927 299.3766 -42.5329 -8.5171 562499.0733 0.8090 0.8090 PRESSURE: 5024000 -231.066 -88.7463 -180.337 -88.7455 0.951036 93.2787 -180.337 93.2793 -301.941 GPRESSURE: 5024000 -175.257 -162.296 -178.647 -2.24309 1.19115 177.417 -169.175 67.3846 -249.206 PRESSAVG: 5024000 -18.0765 7.01656 3.34912 7.01654 -16.4034 -4.7312 3.34915 -4.73114 21.6411 GPRESSAVG: 5024000 -18.0372 6.52757 3.82998 7.59656 -16.3797 -4.71987 3.04813 -4.4575 21.5135 TIMING: 5024000 CPU: 13217, 0.00259442/step Wall: 13217, 0.00259442/step, 3.58606 hours remaining, 209.734375 MB of memory in use. ENERGY: 5024000 635.2287 1837.6400 1848.0372 112.5544 -212782.3681 17851.2044 0.0000 0.0000 34673.2249 -155824.4786 300.1688 -190497.7034 -155735.6345 298.9469 -177.3519 -141.0904 561728.5877 -4.2796 -4.3011 LDB: ============= START OF LOAD BALANCING ============== 13221.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13221.2 LDB: =============== DONE WITH MIGRATION ================ 13221.2 LDB: ============= START OF LOAD BALANCING ============== 13221.4 LDB: Largest compute 5797 load 0.022967 is 19.1% of average load 0.120393 LDB: Average compute 0.001356 is 1.1% of average load 0.120393 LDB: TIME 13221.4 LOAD: AVG 0.120393 MAX 0.163605 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.809 MB LDB: TIME 13221.4 LOAD: AVG 0.120393 MAX 0.163605 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: TIME 13221.4 LOAD: AVG 0.120393 MAX 0.163605 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13221.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13221.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5025000 WRITING COORDINATES TO RESTART FILE AT STEP 5025000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5025000 85.8665 -80.46 -70.37 -80.4597 58.1108 -117.378 -70.3702 -117.377 156.645 GPRESSURE: 5025000 47.4072 -45.2137 -28.4293 -131.494 199.525 -124.914 -73.0706 -41.6474 166.59 PRESSAVG: 5025000 17.5585 -9.08418 2.24045 -9.08415 -9.24318 6.93621 2.24042 6.93621 -8.74579 GPRESSAVG: 5025000 17.6499 -8.39701 2.76093 -9.61194 -9.14235 6.78433 2.55378 6.73292 -8.62244 TIMING: 5025000 CPU: 13219.6, 0.00261273/step Wall: 13219.6, 0.00261273/step, 3.61065 hours remaining, 211.796875 MB of memory in use. ENERGY: 5025000 623.3659 1941.0268 1855.5052 102.6078 -213318.4621 18280.5441 0.0000 0.0000 34451.1375 -156064.2748 298.2461 -190515.4122 -155975.2851 298.7391 100.2076 137.8409 560393.9827 -0.1435 -0.0383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5025000 WRITING VELOCITIES TO RESTART FILE AT STEP 5025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5026000 -128.182 156.709 97.4712 156.709 -195.491 -191.13 97.4716 -191.129 -155.256 GPRESSURE: 5026000 -95.3251 202.569 71.1896 196.178 -137.491 -201.714 11.5712 -88.2979 -144.668 PRESSAVG: 5026000 3.34816 -19.2775 15.4254 -19.2775 11.8049 -2.78706 15.4254 -2.78709 -7.78999 GPRESSAVG: 5026000 3.45855 -19.4891 14.9758 -19.4442 11.5812 -3.0151 15.3029 -2.50985 -7.62595 TIMING: 5026000 CPU: 13222.2, 0.00258173/step Wall: 13222.2, 0.00258173/step, 3.56709 hours remaining, 211.796875 MB of memory in use. ENERGY: 5026000 629.8862 1808.7296 1867.3628 116.5463 -212796.1212 17849.6677 0.0000 0.0000 34727.3421 -155796.5865 300.6373 -190523.9286 -155698.2984 298.5845 -159.6429 -125.8280 560958.6188 2.4544 2.4713 PRESSURE: 5027000 -182.909 -85.0262 56.0113 -85.0274 -81.6415 -65.029 56.0105 -65.0284 -155.215 GPRESSURE: 5027000 -150.981 -173.161 -32.3791 -23.2764 -90.6911 -78.3491 98.8946 -39.2607 -63.5475 PRESSAVG: 5027000 10.8313 -5.27411 38.0843 -5.27412 25.1294 10.8167 38.0843 10.8167 -29.4029 GPRESSAVG: 5027000 11.0627 -5.08158 38.1371 -5.11652 25.3121 11.3088 37.9784 10.5486 -29.6028 TIMING: 5027000 CPU: 13224.8, 0.00258306/step Wall: 13224.8, 0.00258306/step, 3.5682 hours remaining, 211.796875 MB of memory in use. ENERGY: 5027000 638.9586 1848.8395 1876.5560 111.8195 -212320.2928 17675.0624 0.0000 0.0000 34537.9732 -155631.0836 298.9979 -190169.0568 -155538.1387 299.2744 -139.9219 -101.7399 560078.1980 2.1859 2.2574 PRESSURE: 5028000 -21.9562 86.3192 92.7488 86.3175 99.21 -62.3021 92.7489 -62.3019 -116.184 GPRESSURE: 5028000 -15.9363 98.7047 129.473 90.744 201.881 2.27791 85.9444 -44.4174 -115.02 PRESSAVG: 5028000 -1.23523 -4.95506 -7.8262 -4.95503 26.3746 -30.9533 -7.82618 -30.9533 -14.5099 GPRESSAVG: 5028000 -1.40636 -4.96796 -7.62304 -4.93866 26.6517 -30.9041 -7.81739 -30.9365 -14.7356 TIMING: 5028000 CPU: 13227.4, 0.00259182/step Wall: 13227.4, 0.00259182/step, 3.57959 hours remaining, 211.796875 MB of memory in use. ENERGY: 5028000 660.5594 1836.9242 1864.8932 103.8827 -213012.0755 18182.9334 0.0000 0.0000 34613.7892 -155749.0933 299.6542 -190362.8826 -155658.4477 299.1958 -12.9766 23.6414 561756.3118 3.5432 3.5032 LDB: ============= START OF LOAD BALANCING ============== 13231.5 LDB: ============== END OF LOAD BALANCING =============== 13231.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13231.5 LDB: ============= START OF LOAD BALANCING ============== 13231.8 LDB: Largest compute 5797 load 0.023504 is 19.5% of average load 0.120327 LDB: Average compute 0.001354 is 1.1% of average load 0.120327 LDB: TIME 13231.8 LOAD: AVG 0.120327 MAX 0.16329 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 13231.8 LOAD: AVG 0.120327 MAX 0.16329 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 13231.8 LOAD: AVG 0.120327 MAX 0.16329 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13231.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13231.8 PRESSURE: 5029000 -79.0651 26.339 9.82553 26.338 3.23399 -179.066 9.82552 -179.067 196.69 GPRESSURE: 5029000 12.6452 -21.2835 -26.1547 26.5076 42.2998 -191.895 43.3277 -163.793 173.057 PRESSAVG: 5029000 -18.9487 0.525992 -6.2418 0.525981 3.32414 9.63674 -6.24181 9.63675 21.3944 GPRESSAVG: 5029000 -18.9131 0.760372 -6.20699 0.632947 3.53534 9.20673 -6.30317 9.63438 21.53 TIMING: 5029000 CPU: 13230, 0.00259478/step Wall: 13230, 0.00259478/step, 3.58296 hours remaining, 211.324219 MB of memory in use. ENERGY: 5029000 659.3304 1850.5286 1850.5347 114.4564 -212757.7405 18278.0210 0.0000 0.0000 34294.7104 -155710.1590 296.8919 -190004.8694 -155627.9254 299.0775 40.2863 76.0007 561810.9534 1.9233 2.0507 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5030000 WRITING COORDINATES TO RESTART FILE AT STEP 5030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5030000 -150.385 -76.7417 -24.8756 -76.7407 57.0909 -65.998 -24.8749 -65.9988 134.322 GPRESSURE: 5030000 -119.134 -76.6947 -19.8984 -141.544 35.2396 -36.541 -196.303 -57.202 235.431 PRESSAVG: 5030000 10.5493 13.528 -29.9533 13.528 -29.1871 16.6027 -29.9533 16.6027 15.7398 GPRESSAVG: 5030000 10.4934 13.3839 -30.1771 13.5385 -29.3876 17.1544 -30.2915 16.6615 15.9571 TIMING: 5030000 CPU: 13233.4, 0.00341909/step Wall: 13233.4, 0.00341909/step, 4.72024 hours remaining, 211.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5030000 647.8872 1899.7183 1858.6249 108.7709 -212793.8718 18137.4312 0.0000 0.0000 34494.6499 -155646.7894 298.6228 -190141.4393 -155554.4569 299.6847 13.6759 50.5122 560843.7325 -0.9660 -0.9790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5030000 PRESSURE: 5031000 -183.745 -121.158 -87.7853 -121.158 -44.4608 88.1573 -87.7859 88.1568 179.676 GPRESSURE: 5031000 -190.407 -95.0199 -13.553 -164.416 7.00833 63.4716 -94.9634 156.991 223.513 PRESSAVG: 5031000 14.0502 -17.7193 -30.9116 -17.7193 -13.0851 -12.0743 -30.9115 -12.0743 4.27755 GPRESSAVG: 5031000 13.7861 -17.982 -30.5942 -17.6095 -12.977 -12.0601 -30.9878 -12.4975 4.19899 TIMING: 5031000 CPU: 13236, 0.00261346/step Wall: 13236, 0.00261346/step, 3.6073 hours remaining, 211.324219 MB of memory in use. ENERGY: 5031000 654.5996 1893.2314 1818.2355 105.7044 -212902.5916 18119.7930 0.0000 0.0000 34542.9859 -155768.0418 299.0413 -190311.0277 -155670.0662 299.0584 -16.1766 13.3712 562361.1014 1.7476 1.6693 PRESSURE: 5032000 -309.207 -40.5022 16.2754 -40.5025 -115.851 -25.3531 16.2749 -25.3524 -129.892 GPRESSURE: 5032000 -289.607 -65.8487 15.1099 -47.5517 -71.0385 -0.929773 -7.80794 -107.146 -87.9466 PRESSAVG: 5032000 -5.36332 3.59187 34.8379 3.59185 32.0517 -28.5576 34.8379 -28.5576 -0.191267 GPRESSAVG: 5032000 -5.05135 3.66756 34.5856 3.51322 31.9021 -28.5129 35.2086 -28.3143 -0.370942 TIMING: 5032000 CPU: 13238.6, 0.00258827/step Wall: 13238.6, 0.00258827/step, 3.57181 hours remaining, 211.324219 MB of memory in use. ENERGY: 5032000 650.5891 1854.0017 1859.5517 104.2955 -212722.4315 17990.8362 0.0000 0.0000 34471.4550 -155791.7023 298.4220 -190263.1573 -155695.1694 298.7487 -184.9833 -149.5308 563572.6790 8.8324 8.8266 LDB: ============= START OF LOAD BALANCING ============== 13242.8 LDB: ============== END OF LOAD BALANCING =============== 13242.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13242.8 LDB: ============= START OF LOAD BALANCING ============== 13243 LDB: Largest compute 5797 load 0.023743 is 19.7% of average load 0.120333 LDB: Average compute 0.001360 is 1.1% of average load 0.120333 LDB: TIME 13243 LOAD: AVG 0.120333 MAX 0.166708 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.668 MB LDB: TIME 13243 LOAD: AVG 0.120333 MAX 0.166708 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: TIME 13243 LOAD: AVG 0.120333 MAX 0.166708 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13243 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13243 PRESSURE: 5033000 -313.773 -27.5322 94.0778 -27.5314 2.45313 -95.8048 94.0777 -95.8044 78.1007 GPRESSURE: 5033000 -289.336 -27.9436 135.799 71.4314 25.3024 13.6733 80.2239 -84.2229 127.43 PRESSAVG: 5033000 -4.31248 38.9398 5.00013 38.9399 8.59182 17.6195 5.00014 17.6195 -0.512269 GPRESSAVG: 5033000 -4.30482 39.3044 5.01829 38.8824 8.74294 17.4153 4.93564 17.9324 -0.314357 TIMING: 5033000 CPU: 13241.2, 0.00260861/step Wall: 13241.2, 0.00260861/step, 3.59916 hours remaining, 210.882812 MB of memory in use. ENERGY: 5033000 635.6168 1876.9885 1844.5731 107.2556 -212738.1329 17981.2664 0.0000 0.0000 34639.5897 -155652.8429 299.8776 -190292.4326 -155566.5428 299.5202 -77.7397 -45.5347 561947.1671 1.2557 1.3746 PRESSURE: 5034000 -82.6218 100.043 50.6674 100.043 18.1402 80.1634 50.668 80.1629 -126.756 GPRESSURE: 5034000 16.1911 68.1617 -24.9006 60.9557 27.1748 121.445 105.475 16.1283 -137.969 PRESSAVG: 5034000 6.76171 9.55039 4.72887 9.55039 -9.87775 -0.342228 4.72888 -0.342229 5.44219 GPRESSAVG: 5034000 6.9772 9.8334 4.5016 9.59144 -10.0005 0.160611 4.70344 -0.644069 5.55774 TIMING: 5034000 CPU: 13243.8, 0.00258975/step Wall: 13243.8, 0.00258975/step, 3.57241 hours remaining, 210.882812 MB of memory in use. ENERGY: 5034000 634.7121 1851.8917 1860.5663 107.6111 -212734.9572 18142.7299 0.0000 0.0000 34737.6635 -155399.7827 300.7266 -190137.4462 -155299.7670 300.4391 -63.7457 -31.5344 563696.1951 0.7754 0.8448 PRESSURE: 5035000 -22.8877 57.1614 11.5397 57.1618 8.25693 -64.0277 11.5397 -64.0272 138.379 GPRESSURE: 5035000 64.2551 30.8795 -56.921 145.942 -19.5667 -3.59531 -50.1491 -159.267 174.913 PRESSAVG: 5035000 -12.4349 13.3645 -0.492489 13.3646 28.0439 -18.1071 -0.492511 -18.1071 -4.22887 GPRESSAVG: 5035000 -12.6265 12.6638 -0.328018 13.2259 28.3316 -18.3043 -0.706121 -18.0483 -4.17204 TIMING: 5035000 CPU: 13246.4, 0.0025942/step Wall: 13246.4, 0.0025942/step, 3.57784 hours remaining, 210.882812 MB of memory in use. ENERGY: 5035000 609.7115 1903.2073 1863.9917 101.0006 -213327.9479 18275.5805 0.0000 0.0000 34825.3387 -155749.1175 301.4856 -190574.4562 -155659.4315 299.2887 41.2494 73.2005 561746.3193 3.7934 3.8444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5035000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5035000 WRITING COORDINATES TO RESTART FILE AT STEP 5035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5036000 -14.6543 7.32219 104.072 7.32123 -158.868 -120.134 104.072 -120.133 11.7692 GPRESSURE: 5036000 -20.8783 -1.49983 -37.3561 -119.527 -71.4533 -89.1788 134.82 -68.5315 40.6693 PRESSAVG: 5036000 33.0944 39.6486 -19.2403 39.6487 -21.5767 8.31507 -19.2403 8.31509 1.39841 GPRESSAVG: 5036000 32.9932 39.7413 -19.1164 39.746 -21.6889 8.27269 -19.4317 8.28852 1.40004 TIMING: 5036000 CPU: 13249.3, 0.00287218/step Wall: 13249.3, 0.00287218/step, 3.96042 hours remaining, 210.882812 MB of memory in use. ENERGY: 5036000 645.7019 1858.0907 1854.7632 108.1928 -212741.9688 17850.1609 0.0000 0.0000 34664.8724 -155760.1868 300.0965 -190425.0592 -155660.8329 299.6082 -53.9176 -17.2208 560809.3508 4.3054 4.2348 LDB: ============= START OF LOAD BALANCING ============== 13253.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13253.4 LDB: =============== DONE WITH MIGRATION ================ 13253.4 LDB: ============= START OF LOAD BALANCING ============== 13253.7 LDB: Largest compute 5797 load 0.023391 is 19.4% of average load 0.120404 LDB: Average compute 0.001357 is 1.1% of average load 0.120404 LDB: TIME 13253.7 LOAD: AVG 0.120404 MAX 0.164154 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 13253.7 LOAD: AVG 0.120404 MAX 0.164154 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 13253.7 LOAD: AVG 0.120404 MAX 0.164154 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13253.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13253.7 PRESSURE: 5037000 129.797 88.5473 0.960743 88.5482 -6.36046 42.216 0.961513 42.2162 24.5554 GPRESSURE: 5037000 153.928 65.9838 -28.9227 144.718 56.3613 59.657 9.0017 2.75846 35.5109 PRESSAVG: 5037000 12.9433 8.63054 3.42376 8.63057 24.8279 -8.06652 3.42377 -8.06651 -33.8178 GPRESSAVG: 5037000 12.7952 8.78079 3.34346 8.79727 24.9341 -8.14695 3.93129 -8.01621 -33.7575 TIMING: 5037000 CPU: 13251.9, 0.00260274/step Wall: 13251.9, 0.00260274/step, 3.58817 hours remaining, 211.839844 MB of memory in use. ENERGY: 5037000 609.7973 1830.9691 1871.1456 113.2810 -212830.5013 18180.0043 0.0000 0.0000 34624.3065 -155600.9975 299.7453 -190225.3040 -155500.6217 299.1496 49.3308 81.9333 561697.5378 1.3178 1.3239 PRESSURE: 5038000 -1.56068 -175.916 190.301 -175.916 -265.492 3.95716 190.301 3.95631 54.8795 GPRESSURE: 5038000 32.9664 -158.397 152.779 -174.455 -226.996 -71.2164 213.997 -9.68154 71.136 PRESSAVG: 5038000 7.88682 -9.26326 -1.36822 -9.26325 -30.2859 -18.3648 -1.36822 -18.3648 30.2428 GPRESSAVG: 5038000 8.20791 -9.07927 -1.41542 -8.80726 -30.626 -18.5063 -1.42547 -17.7558 29.9221 TIMING: 5038000 CPU: 13254.5, 0.00258483/step Wall: 13254.5, 0.00258483/step, 3.56276 hours remaining, 212.042969 MB of memory in use. ENERGY: 5038000 674.1033 1874.7576 1820.6006 109.9760 -213193.7039 18175.1257 0.0000 0.0000 34759.0337 -155780.1070 300.9116 -190539.1407 -155685.5734 299.6336 -70.7243 -40.9646 562291.5077 2.6146 2.5014 PRESSURE: 5039000 -117.294 15.7679 -194.131 15.7675 -202.918 -145.188 -194.132 -145.188 192.328 GPRESSURE: 5039000 -81.7906 -70.787 -145.984 43.6932 -109.626 -259.988 -298.873 -95.5125 152.409 PRESSAVG: 5039000 -20.5318 -34.7449 19.2018 -34.7449 -7.2263 8.22195 19.2018 8.22201 20.3811 GPRESSAVG: 5039000 -20.844 -34.7374 19.2148 -34.7886 -6.95113 8.09035 19.3709 8.16081 20.4409 TIMING: 5039000 CPU: 13257.1, 0.00259018/step Wall: 13257.1, 0.00259018/step, 3.56941 hours remaining, 212.042969 MB of memory in use. ENERGY: 5039000 584.8910 1881.3341 1837.5610 106.1416 -212829.7109 18053.6750 0.0000 0.0000 34615.2623 -155750.8459 299.6670 -190366.1083 -155645.6984 299.3717 -42.6279 -13.0024 562374.3701 -2.4590 -2.4514 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5040000 WRITING COORDINATES TO RESTART FILE AT STEP 5040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5040000 -16.4085 82.4079 67.5079 82.406 83.0771 41.2175 67.5077 41.2168 6.10066 GPRESSURE: 5040000 13.5298 167.044 105.17 80.7446 140.306 115.702 75.5989 28.3644 17.2894 PRESSAVG: 5040000 -12.3511 -36.6365 -34.5677 -36.6365 22.6329 33.813 -34.5677 33.813 -6.49497 GPRESSAVG: 5040000 -12.4905 -36.2226 -34.7511 -37.1318 22.2828 34.0101 -35.0779 33.7276 -6.10711 TIMING: 5040000 CPU: 13259.7, 0.00260997/step Wall: 13259.7, 0.00260997/step, 3.59596 hours remaining, 212.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5040000 622.5138 1859.5234 1807.8383 104.6056 -212777.2700 18108.8554 0.0000 0.0000 34434.9555 -155838.9781 298.1061 -190273.9335 -155747.9918 299.0806 24.2564 57.0418 561231.5785 1.2623 1.2284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5040000 LDB: ============= START OF LOAD BALANCING ============== 13263.8 LDB: ============== END OF LOAD BALANCING =============== 13263.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13263.8 LDB: ============= START OF LOAD BALANCING ============== 13264.1 LDB: Largest compute 5797 load 0.024057 is 20.0% of average load 0.120401 LDB: Average compute 0.001356 is 1.1% of average load 0.120401 LDB: TIME 13264.1 LOAD: AVG 0.120401 MAX 0.163188 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 13264.1 LOAD: AVG 0.120401 MAX 0.163188 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 13264.1 LOAD: AVG 0.120401 MAX 0.163188 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13264.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13264.1 PRESSURE: 5041000 78.7131 -43.922 31.8146 -43.9222 295.734 -104.346 31.8141 -104.346 -39.7867 GPRESSURE: 5041000 156.218 -48.9766 44.4234 -8.18964 269.068 -104.564 -13.3425 -98.9832 12.4491 PRESSAVG: 5041000 -15.9242 6.00478 -0.818498 6.00481 43.747 6.85819 -0.81852 6.85827 -20.4655 GPRESSAVG: 5041000 -15.4468 5.71933 -0.606513 5.97057 43.7771 7.13381 -1.05034 6.73646 -20.695 TIMING: 5041000 CPU: 13262.3, 0.00261229/step Wall: 13262.3, 0.00261229/step, 3.59843 hours remaining, 211.070312 MB of memory in use. ENERGY: 5041000 634.0697 1862.9529 1861.2365 109.4458 -212879.6381 18294.9883 0.0000 0.0000 34592.9248 -155524.0200 299.4736 -190116.9448 -155432.4962 299.5718 111.5534 145.9117 562996.5408 2.4524 2.5451 PRESSURE: 5042000 -87.7799 158.367 42.3391 158.366 -319.014 54.7458 42.3396 54.7464 -180.42 GPRESSURE: 5042000 -64.1303 94.9067 -4.98512 185.768 -295.846 2.2319 78.6475 74.7246 -119.957 PRESSAVG: 5042000 -2.45416 6.81943 17.0097 6.81942 -10.295 27.3964 17.0097 27.3964 10.6839 GPRESSAVG: 5042000 -2.43747 6.56773 16.6825 6.8579 -10.112 26.8896 17.7412 27.5574 10.7999 TIMING: 5042000 CPU: 13264.9, 0.00259492/step Wall: 13264.9, 0.00259492/step, 3.57378 hours remaining, 211.070312 MB of memory in use. ENERGY: 5042000 672.5592 1927.7089 1837.9485 103.4790 -212273.6183 17821.9656 0.0000 0.0000 34475.4098 -155434.5473 298.4563 -189909.9571 -155335.7192 299.7137 -195.7380 -159.9779 562007.0754 -0.6884 -0.5832 PRESSURE: 5043000 -94.3588 -61.3563 37.3552 -61.3569 -205.904 15.6727 37.3554 15.6727 -184.208 GPRESSURE: 5043000 -105.588 -132.817 84.3519 -40.092 -166.842 135.988 -64.0036 9.00651 -124.545 PRESSAVG: 5043000 0.52854 -9.89474 -12.2266 -9.89478 -2.33323 -1.5383 -12.2266 -1.5383 -5.7625 GPRESSAVG: 5043000 0.337466 -10.2262 -12.218 -10.0314 -2.39045 -1.12562 -12.6714 -1.58955 -5.55629 TIMING: 5043000 CPU: 13267.5, 0.00259271/step Wall: 13267.5, 0.00259271/step, 3.57001 hours remaining, 211.070312 MB of memory in use. ENERGY: 5043000 683.8445 1814.6004 1829.6835 106.5750 -212458.0059 17857.7442 0.0000 0.0000 34653.4384 -155512.1199 299.9975 -190165.5583 -155412.5161 300.0677 -161.4903 -132.3250 561083.8653 -2.5224 -2.5364 PRESSURE: 5044000 86.3422 -31.7928 6.80965 -31.7929 205.223 -51.3945 6.8099 -51.3944 199.93 GPRESSURE: 5044000 123.939 -35.9806 -31.4324 -16.4385 297.926 -62.1224 2.49085 -82.6771 163.203 PRESSAVG: 5044000 -7.75623 -26.0162 -33.038 -26.0161 4.55855 -24.5478 -33.038 -24.5479 15.8428 GPRESSAVG: 5044000 -7.60367 -25.8181 -33.128 -26.0351 4.51758 -25.0751 -33.0641 -24.2998 15.549 TIMING: 5044000 CPU: 13270.1, 0.00259155/step Wall: 13270.1, 0.00259155/step, 3.5677 hours remaining, 211.070312 MB of memory in use. ENERGY: 5044000 641.5866 1840.4057 1846.0077 100.5371 -213347.4023 18512.2974 0.0000 0.0000 34896.5190 -155510.0488 302.1018 -190406.5677 -155419.3907 299.7276 163.8317 195.0224 562196.9306 4.2150 4.1543 LDB: ============= START OF LOAD BALANCING ============== 13274.2 LDB: ============== END OF LOAD BALANCING =============== 13274.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13274.2 LDB: ============= START OF LOAD BALANCING ============== 13274.5 LDB: Largest compute 5797 load 0.024663 is 20.5% of average load 0.120306 LDB: Average compute 0.001359 is 1.1% of average load 0.120306 LDB: TIME 13274.5 LOAD: AVG 0.120306 MAX 0.165677 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 13274.5 LOAD: AVG 0.120306 MAX 0.165677 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 13274.5 LOAD: AVG 0.120306 MAX 0.165677 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13274.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13274.5 PRESSURE: 5045000 -311.006 14.0888 207.961 14.0897 -301.24 20.1233 207.961 20.1234 -198.952 GPRESSURE: 5045000 -261.165 67.308 171.098 -3.61788 -261.316 53.2347 183.267 34.6272 -189.807 PRESSAVG: 5045000 -9.28721 -11.4153 56.4005 -11.4153 -25.8197 -14.5599 56.4005 -14.5599 30.6118 GPRESSAVG: 5045000 -9.2378 -11.2935 56.3722 -11.3979 -25.9233 -14.4692 56.1502 -14.5881 30.6432 TIMING: 5045000 CPU: 13272.7, 0.00261272/step Wall: 13272.7, 0.00261272/step, 3.59612 hours remaining, 212.031250 MB of memory in use. ENERGY: 5045000 648.4080 1913.4006 1838.3958 100.4754 -212596.6916 17765.8306 0.0000 0.0000 34680.3103 -155649.8710 300.2301 -190330.1813 -155549.5230 298.9697 -270.3993 -237.4293 563273.0997 -1.4984 -1.5060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5045000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5045000 WRITING COORDINATES TO RESTART FILE AT STEP 5045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5046000 -92.1421 -1.09104 -126.205 -1.09159 -71.204 -161.77 -126.204 -161.771 -300.658 GPRESSURE: 5046000 -133.893 -48.8498 -198.203 102.207 -7.69148 -176.387 -76.9553 -139.614 -213.82 PRESSAVG: 5046000 28.7884 19.2012 -0.096655 19.2011 -20.3981 -3.44473 -0.0966492 -3.44474 -16.4361 GPRESSAVG: 5046000 28.7106 19.2795 -0.305381 19.6078 -20.2219 -2.76748 0.370682 -3.4655 -16.3666 TIMING: 5046000 CPU: 13275.3, 0.0026136/step Wall: 13275.3, 0.0026136/step, 3.5966 hours remaining, 212.230469 MB of memory in use. ENERGY: 5046000 642.2002 1861.5448 1899.1312 100.1407 -212651.7716 17903.1359 0.0000 0.0000 34456.3210 -155789.2978 298.2910 -190245.6188 -155685.6670 299.1578 -154.6682 -118.4680 561830.9783 -2.6819 -2.6259 PRESSURE: 5047000 8.79791 -47.9667 151.656 -47.9648 -140.31 -127.729 151.656 -127.728 39.6921 GPRESSURE: 5047000 48.6517 29.2348 108.468 -1.30018 -108.919 -100.202 70.9901 -187.281 67.4668 PRESSAVG: 5047000 -13.1482 -15.0537 28.7283 -15.0537 5.40101 -27.8266 28.7283 -27.8266 28.2026 GPRESSAVG: 5047000 -13.3231 -15.2837 28.8942 -15.2635 5.40623 -27.867 28.8947 -27.9642 28.485 TIMING: 5047000 CPU: 13277.9, 0.00259336/step Wall: 13277.9, 0.00259336/step, 3.56803 hours remaining, 212.230469 MB of memory in use. ENERGY: 5047000 679.4756 1824.9471 1852.1868 110.7424 -213099.2329 18269.0645 0.0000 0.0000 34569.4708 -155793.3458 299.2706 -190362.8165 -155706.7859 298.8818 -30.6067 2.3997 560224.8600 6.8185 6.8561 PRESSURE: 5048000 187.644 21.6609 -4.58558 21.6604 -176.096 127.093 -4.58624 127.093 38.5985 GPRESSURE: 5048000 240.805 15.8909 45.1068 -28.5712 -147.042 103.856 -98.1749 73.0144 56.2883 PRESSAVG: 5048000 3.52826 -8.63951 8.86199 -8.63946 39.9078 25.3371 8.86199 25.3371 -20.6978 GPRESSAVG: 5048000 3.59537 -8.80748 9.35373 -8.0692 39.7473 25.2404 8.37138 25.5347 -20.9981 TIMING: 5048000 CPU: 13280.5, 0.00259339/step Wall: 13280.5, 0.00259339/step, 3.56736 hours remaining, 212.230469 MB of memory in use. ENERGY: 5048000 638.5533 1929.4217 1851.4035 119.6538 -212631.8928 18360.2397 0.0000 0.0000 34359.0475 -155373.5732 297.4489 -189732.6207 -155282.3805 299.5947 16.7156 50.0171 562767.4569 7.5794 7.4482 LDB: ============= START OF LOAD BALANCING ============== 13284.6 LDB: ============== END OF LOAD BALANCING =============== 13284.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13284.6 LDB: ============= START OF LOAD BALANCING ============== 13284.9 LDB: Largest compute 5797 load 0.023736 is 19.7% of average load 0.120366 LDB: Average compute 0.001357 is 1.1% of average load 0.120366 LDB: TIME 13284.9 LOAD: AVG 0.120366 MAX 0.165027 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 13284.9 LOAD: AVG 0.120366 MAX 0.165027 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 13284.9 LOAD: AVG 0.120366 MAX 0.165027 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: ============== END OF LOAD BALANCING =============== 13284.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13284.9 PRESSURE: 5049000 -140.662 46.1212 -114.074 46.1209 74.642 -247.59 -114.074 -247.591 -150.649 GPRESSURE: 5049000 -127.981 25.0664 -96.9484 24.4438 128.245 -237.518 -48.5695 -230.687 -125.158 PRESSAVG: 5049000 35.8231 2.82324 3.52342 2.82321 -43.0823 -19.9908 3.52339 -19.9908 5.79069 GPRESSAVG: 5049000 35.6487 3.16125 3.43335 2.42831 -43.222 -20.1934 4.04402 -20.261 5.83439 TIMING: 5049000 CPU: 13283.1, 0.0026049/step Wall: 13283.1, 0.0026049/step, 3.58247 hours remaining, 212.093750 MB of memory in use. ENERGY: 5049000 650.1964 1923.1109 1796.6917 125.2386 -212689.6322 18109.1273 0.0000 0.0000 34653.6012 -155431.6661 299.9989 -190085.2672 -155348.2367 300.1193 -72.2230 -41.6315 562908.5643 -0.4895 -0.5796 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5050000 WRITING COORDINATES TO RESTART FILE AT STEP 5050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5050000 19.3918 -48.9136 -151.676 -48.9147 -371.798 -112.575 -151.675 -112.577 -110.131 GPRESSURE: 5050000 28.2922 -18.8943 -153.272 -70.4638 -353.027 -60.6011 -161.495 -166.985 -39.928 PRESSAVG: 5050000 -19.8268 -5.17637 10.4953 -5.17639 5.06611 -3.72962 10.4952 -3.7296 19.9601 GPRESSAVG: 5050000 -19.7691 -5.24359 10.2404 -4.9255 5.19019 -3.60116 10.0528 -3.61139 19.7425 TIMING: 5050000 CPU: 13285.7, 0.00267425/step Wall: 13285.7, 0.00267425/step, 3.6771 hours remaining, 212.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5050000 688.6427 1895.3757 1831.2221 109.4182 -212652.8168 18233.3384 0.0000 0.0000 34589.6499 -155305.1699 299.4453 -189894.8198 -155209.1404 300.1812 -154.1791 -121.5543 565326.0302 1.7332 1.7212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5050000 WRITING VELOCITIES TO RESTART FILE AT STEP 5050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5051000 -39.8012 -15.184 126.79 -15.185 -263.136 -138.24 126.79 -138.239 9.38491 GPRESSURE: 5051000 -54.1935 25.9338 149.708 18.6578 -231.513 -137.588 106.884 -110.449 95.5129 PRESSAVG: 5051000 17.035 -9.87928 11.3982 -9.87923 -41.5688 -24.1827 11.3982 -24.1826 29.0617 GPRESSAVG: 5051000 16.9861 -10.0077 11.3825 -10.3254 -41.7943 -23.9461 11.7429 -24.5824 29.0698 TIMING: 5051000 CPU: 13288.3, 0.0025979/step Wall: 13288.3, 0.0025979/step, 3.57139 hours remaining, 212.292969 MB of memory in use. ENERGY: 5051000 671.1057 1928.3094 1831.2618 100.2446 -212739.4369 17951.5649 0.0000 0.0000 34459.8720 -155797.0785 298.3218 -190256.9505 -155696.8452 299.7804 -97.8507 -63.3980 561782.6850 1.5093 1.4205 PRESSURE: 5052000 -112.241 -123.627 66.2985 -123.627 -116.596 -67.3628 66.2982 -67.365 19.8116 GPRESSURE: 5052000 -63.2926 -41.2663 190.884 -151.043 -115.062 -97.9393 -60.9521 35.8394 62.9735 PRESSAVG: 5052000 -5.94793 14.7908 23.8021 14.7908 -2.23077 29.1313 23.8021 29.1313 5.36713 GPRESSAVG: 5052000 -5.82801 14.7741 23.7694 15.0933 -2.04321 29.0448 23.6977 29.4249 5.09547 TIMING: 5052000 CPU: 13290.9, 0.00258873/step Wall: 13290.9, 0.00258873/step, 3.55806 hours remaining, 212.292969 MB of memory in use. ENERGY: 5052000 629.0232 1880.7022 1839.2857 103.3669 -212564.3485 18066.7086 0.0000 0.0000 34468.7082 -155576.5536 298.3983 -190045.2619 -155478.7793 299.3225 -69.6750 -38.4603 563229.9206 -0.9372 -0.9253 LDB: ============= START OF LOAD BALANCING ============== 13295.1 LDB: ============== END OF LOAD BALANCING =============== 13295.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13295.1 LDB: ============= START OF LOAD BALANCING ============== 13295.3 LDB: Largest compute 5797 load 0.024788 is 20.6% of average load 0.120318 LDB: Average compute 0.001357 is 1.1% of average load 0.120318 LDB: TIME 13295.3 LOAD: AVG 0.120318 MAX 0.166791 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.941 MB LDB: TIME 13295.3 LOAD: AVG 0.120318 MAX 0.166791 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.941 MB LDB: TIME 13295.3 LOAD: AVG 0.120318 MAX 0.166791 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.941 MB LDB: ============== END OF LOAD BALANCING =============== 13295.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13295.3 PRESSURE: 5053000 -78.0673 44.0408 188.387 44.0403 134.925 -97.5365 188.388 -97.536 -44.1975 GPRESSURE: 5053000 -34.5073 51.3634 134.699 40.5165 137.957 -121.412 81.2239 -111.94 -2.6705 PRESSAVG: 5053000 -27.2366 18.6555 49.1314 18.6555 -0.258697 6.81291 49.1314 6.8129 18.7741 GPRESSAVG: 5053000 -27.2319 18.9377 48.5192 18.1277 -0.215001 7.13896 49.3102 6.49015 18.7273 TIMING: 5053000 CPU: 13293.5, 0.00260852/step Wall: 13293.5, 0.00260852/step, 3.58454 hours remaining, 213.128906 MB of memory in use. ENERGY: 5053000 644.5215 1931.0428 1818.5693 103.4049 -213155.9052 18232.2829 0.0000 0.0000 34490.2886 -155935.7951 298.5851 -190426.0837 -155843.2463 299.0155 4.2199 33.5930 560660.1749 -2.9071 -2.9065 PRESSURE: 5054000 24.5565 174.798 -103.712 174.797 225.704 -73.6334 -103.712 -73.6332 202.745 GPRESSURE: 5054000 71.0855 229.695 -129.605 82.4084 236.582 -38.4031 -128.076 -45.512 252.055 PRESSAVG: 5054000 8.49153 4.96189 3.06789 4.96191 -9.07139 -3.37167 3.06784 -3.37168 6.1264 GPRESSAVG: 5054000 8.35063 4.94558 3.14762 5.34199 -8.99182 -3.7627 3.08932 -3.11461 6.13083 TIMING: 5054000 CPU: 13296.1, 0.002589/step Wall: 13296.1, 0.002589/step, 3.557 hours remaining, 213.332031 MB of memory in use. ENERGY: 5054000 636.3055 1858.4800 1865.7932 112.3516 -213207.7297 18356.4810 0.0000 0.0000 34587.8949 -155790.4235 299.4301 -190378.3184 -155689.5865 298.9500 151.0018 186.5742 561498.4188 1.8488 1.8299 PRESSURE: 5055000 -71.4048 59.558 235.761 59.558 152.238 -18.8432 235.761 -18.8435 -215.324 GPRESSURE: 5055000 -0.443556 14.8779 277.733 -80.6516 166.534 -27.4709 161.847 9.84722 -195.965 PRESSAVG: 5055000 -17.0894 7.59841 23.7042 7.5984 6.83143 2.96581 23.7042 2.96582 6.30484 GPRESSAVG: 5055000 -17.3884 7.5071 24.1994 7.39481 6.72414 3.02306 23.3507 2.91025 6.46086 TIMING: 5055000 CPU: 13298.7, 0.00259762/step Wall: 13298.7, 0.00259762/step, 3.56812 hours remaining, 213.332031 MB of memory in use. ENERGY: 5055000 620.4968 1933.6627 1853.8978 114.8344 -212943.5204 18249.6306 0.0000 0.0000 34344.7404 -155826.2576 297.3251 -190170.9980 -155728.3501 298.9183 -44.8303 -9.9581 562367.8272 -1.3177 -1.4011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5055000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5055000 WRITING COORDINATES TO RESTART FILE AT STEP 5055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5056000 -168.695 78.7673 -63.4799 78.7672 -191.372 157.051 -63.4788 157.049 -137.333 GPRESSURE: 5056000 -161.326 82.8405 -110.661 120.413 -133.745 153.843 -109.527 61.6351 -94.1946 PRESSAVG: 5056000 5.75144 -12.2977 -21.2537 -12.2978 -7.67607 19.2533 -21.2537 19.2533 8.40353 GPRESSAVG: 5056000 5.84507 -12.3878 -21.585 -12.0234 -7.66896 19.1371 -21.114 19.2233 8.45692 TIMING: 5056000 CPU: 13301.3, 0.002611/step Wall: 13301.3, 0.002611/step, 3.58577 hours remaining, 213.332031 MB of memory in use. ENERGY: 5056000 661.2527 1870.8679 1828.8940 102.9606 -213138.9210 18110.3353 0.0000 0.0000 34676.2999 -155888.3107 300.1954 -190564.6106 -155783.8964 298.1349 -165.8001 -129.7553 562609.0209 2.1596 2.2110 LDB: ============= START OF LOAD BALANCING ============== 13305.5 LDB: ============== END OF LOAD BALANCING =============== 13305.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13305.5 LDB: ============= START OF LOAD BALANCING ============== 13305.7 LDB: Largest compute 5797 load 0.024212 is 20.1% of average load 0.120323 LDB: Average compute 0.001355 is 1.1% of average load 0.120323 LDB: TIME 13305.7 LOAD: AVG 0.120323 MAX 0.162935 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.719 MB LDB: TIME 13305.7 LOAD: AVG 0.120323 MAX 0.162935 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.797 MB LDB: TIME 13305.7 LOAD: AVG 0.120323 MAX 0.162935 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13305.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13305.8 PRESSURE: 5057000 -12.3939 46.9807 -90.0951 46.9818 186.338 21.2809 -90.0948 21.2825 -331.992 GPRESSURE: 5057000 20.7135 82.1737 -97.9041 -0.510641 167.94 5.52652 -176.104 -27.1944 -251.901 PRESSAVG: 5057000 -33.4049 4.34427 9.08895 4.34427 3.59062 -6.90381 9.08894 -6.90385 16.9639 GPRESSAVG: 5057000 -33.3787 4.2626 8.96842 4.68759 3.60976 -6.79256 9.04832 -6.78271 16.8769 TIMING: 5057000 CPU: 13303.9, 0.00260098/step Wall: 13303.9, 0.00260098/step, 3.57129 hours remaining, 211.773438 MB of memory in use. ENERGY: 5057000 669.8285 1884.1113 1846.5826 117.5263 -213070.9833 18193.9812 0.0000 0.0000 34197.2174 -156161.7360 296.0479 -190358.9534 -156076.6498 298.5459 -52.6825 -21.0827 561097.7921 -4.2835 -4.2974 PRESSURE: 5058000 7.50952 -29.7268 73.8561 -29.7276 -63.8022 -4.634 73.8552 -4.63317 -65.0843 GPRESSURE: 5058000 21.4085 -24.3663 23.4685 -61.432 -62.8612 6.78877 21.4917 -1.81129 15.9124 PRESSAVG: 5058000 35.3499 12.3884 5.02348 12.3884 -13.2831 24.4021 5.02352 24.4021 -22.8625 GPRESSAVG: 5058000 35.6097 12.5952 5.0623 11.9077 -13.4982 23.9822 5.09346 24.6562 -23.0782 TIMING: 5058000 CPU: 13306.5, 0.00258262/step Wall: 13306.5, 0.00258262/step, 3.54537 hours remaining, 211.976562 MB of memory in use. ENERGY: 5058000 594.2312 1933.2027 1851.2737 111.9322 -213171.9088 18123.1054 0.0000 0.0000 34493.5475 -156064.6161 298.6133 -190558.1636 -155973.8390 298.0044 -40.4590 -8.5134 560819.6889 -0.2652 -0.3222 PRESSURE: 5059000 182.737 -184.874 -58.6212 -184.875 180.388 -55.3619 -58.6223 -55.3629 -96.2981 GPRESSURE: 5059000 191.936 -224.358 -27.732 -197.784 219.934 3.82356 -23.4945 -77.0102 -54.1919 PRESSAVG: 5059000 -35.0196 6.19306 16.8616 6.19308 0.240503 0.61638 16.8616 0.616431 40.5199 GPRESSAVG: 5059000 -35.5211 5.95414 16.8651 6.51113 0.151165 0.950183 16.6874 -0.163477 40.9661 TIMING: 5059000 CPU: 13309.1, 0.00258508/step Wall: 13309.1, 0.00258508/step, 3.54802 hours remaining, 211.976562 MB of memory in use. ENERGY: 5059000 602.7031 1902.7062 1838.8519 105.1151 -213217.4015 18304.8165 0.0000 0.0000 34618.1733 -155845.0354 299.6922 -190463.2087 -155743.4275 299.1578 88.9424 119.2259 560406.5394 1.9136 1.8654 PRESSURE: 5060000 -117.502 -41.9222 -78.0217 -41.9233 70.9651 -65.1761 -78.0214 -65.1775 -261.023 GPRESSURE: 5060000 -149.87 -50.3827 -90.2848 -6.11929 132.38 -93.3434 -31.1632 -59.8634 -195.092 PRESSAVG: 5060000 -17.1788 3.6774 19.3392 3.67739 11.9845 29.3432 19.3392 29.3432 -5.88694 GPRESSAVG: 5060000 -17.4521 4.07391 19.0238 3.64926 12.2879 29.2609 19.2093 29.7085 -6.18456 TIMING: 5060000 CPU: 13311.7, 0.00258648/step Wall: 13311.7, 0.00258648/step, 3.54922 hours remaining, 211.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5060000 618.0239 1831.3544 1837.1168 105.2035 -212974.6818 18219.7115 0.0000 0.0000 34652.5947 -155710.6770 299.9902 -190363.2717 -155612.0513 299.2279 -102.5201 -70.8607 563180.7963 -3.6938 -3.7829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5060000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5060000 WRITING COORDINATES TO RESTART FILE AT STEP 5060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13316.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13316.1 LDB: =============== DONE WITH MIGRATION ================ 13316.1 LDB: ============= START OF LOAD BALANCING ============== 13316.4 LDB: Largest compute 5797 load 0.024312 is 20.2% of average load 0.120331 LDB: Average compute 0.001359 is 1.1% of average load 0.120331 LDB: TIME 13316.4 LOAD: AVG 0.120331 MAX 0.16519 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.172 MB LDB: TIME 13316.4 LOAD: AVG 0.120331 MAX 0.16519 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.172 MB LDB: TIME 13316.4 LOAD: AVG 0.120331 MAX 0.16519 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.172 MB LDB: ============== END OF LOAD BALANCING =============== 13316.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13316.4 PRESSURE: 5061000 -203.226 159.522 -107.242 159.523 -36.8868 84.2953 -107.244 84.295 57.6222 GPRESSURE: 5061000 -136.459 154.711 -169.675 181.22 -19.6107 52.9954 -33.5819 77.6839 70.642 PRESSAVG: 5061000 -26.4428 -21.8513 0.239531 -21.8514 17.8004 -22.408 0.239558 -22.4081 22.6123 GPRESSAVG: 5061000 -26.1513 -21.9155 0.420116 -21.5729 17.8886 -22.109 0.578528 -22.6049 22.5198 TIMING: 5061000 CPU: 13314.6, 0.00289458/step Wall: 13314.6, 0.00289458/step, 3.9712 hours remaining, 210.757812 MB of memory in use. ENERGY: 5061000 686.4809 1894.0170 1824.8545 107.2216 -212885.8125 18098.9594 0.0000 0.0000 34543.3808 -155730.8983 299.0447 -190274.2791 -155634.0687 299.4076 -60.8303 -28.4759 562651.9151 4.6566 4.7524 PRESSURE: 5062000 244.358 5.38609 63.3651 5.38556 113.279 -24.5274 63.3651 -24.5272 416.841 GPRESSURE: 5062000 343.968 -40.1421 96.2815 160.023 128.271 70.2781 62.7677 -100.503 412.105 PRESSAVG: 5062000 -3.41578 17.3709 -29.0169 17.3709 11.2933 -3.21456 -29.0169 -3.2146 6.27942 GPRESSAVG: 5062000 -3.51665 17.276 -28.8995 17.3979 11.2835 -3.26259 -28.8309 -3.29856 6.31295 TIMING: 5062000 CPU: 13317.2, 0.00259613/step Wall: 13317.2, 0.00259613/step, 3.56103 hours remaining, 210.757812 MB of memory in use. ENERGY: 5062000 607.2614 1887.7337 1863.0345 108.4322 -213282.7234 18613.4892 0.0000 0.0000 34596.5550 -155606.2174 299.5050 -190202.7724 -155509.2374 299.5352 258.1593 294.7814 561702.7408 4.7190 4.6933 PRESSURE: 5063000 -10.3183 -45.2077 36.9074 -45.2092 26.5918 91.662 36.908 91.6628 173.68 GPRESSURE: 5063000 42.6257 -21.9434 16.6165 -9.60407 48.3992 18.2004 -81.9861 125.931 207.802 PRESSAVG: 5063000 12.5566 8.27425 -2.40152 8.27429 -18.1653 -15.0091 -2.40153 -15.0091 25.8185 GPRESSAVG: 5063000 12.5384 7.99214 -2.40379 8.55279 -18.3877 -15.2845 -2.73421 -15.0659 25.952 TIMING: 5063000 CPU: 13319.8, 0.00258325/step Wall: 13319.8, 0.00258325/step, 3.54264 hours remaining, 210.757812 MB of memory in use. ENERGY: 5063000 667.5232 1888.0667 1862.6932 111.9396 -212548.3567 18307.7519 0.0000 0.0000 34430.5008 -155279.8813 298.0675 -189710.3821 -155182.3683 299.9444 63.3177 99.6090 563372.5194 6.7366 6.7009 PRESSURE: 5064000 -125.97 49.6328 114.686 49.6341 -10.5275 133.682 114.686 133.682 -99.2682 GPRESSURE: 5064000 -129.546 112.309 102.431 22.963 66.6942 65.1668 107.873 166.624 -71.2625 PRESSAVG: 5064000 17.4114 14.9297 -8.44746 14.9298 -1.05173 0.628327 -8.44743 0.628282 -23.2653 GPRESSAVG: 5064000 17.2985 15.6694 -7.91416 14.0071 -0.918457 0.723696 -8.60435 0.923653 -23.2544 TIMING: 5064000 CPU: 13322.4, 0.00258119/step Wall: 13322.4, 0.00258119/step, 3.53909 hours remaining, 210.757812 MB of memory in use. ENERGY: 5064000 623.7564 1930.3164 1859.8050 107.3777 -212440.5026 18038.4104 0.0000 0.0000 34341.9062 -155538.9304 297.3005 -189880.8366 -155441.3043 300.0792 -78.5886 -44.7049 562732.9427 -2.3019 -2.2915 LDB: ============= START OF LOAD BALANCING ============== 13326.5 LDB: ============== END OF LOAD BALANCING =============== 13326.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13326.5 LDB: ============= START OF LOAD BALANCING ============== 13326.8 LDB: Largest compute 5797 load 0.025591 is 21.3% of average load 0.120330 LDB: Average compute 0.001357 is 1.1% of average load 0.120330 LDB: TIME 13326.8 LOAD: AVG 0.12033 MAX 0.163492 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 13326.8 LOAD: AVG 0.12033 MAX 0.163492 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 13326.8 LOAD: AVG 0.12033 MAX 0.163492 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13326.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13326.8 PRESSURE: 5065000 -53.4518 -42.362 48.598 -42.3618 232.18 180.209 48.598 180.211 239.265 GPRESSURE: 5065000 -30.2387 -51.6144 181.321 0.0690255 269.767 169.991 52.5087 230.612 263.804 PRESSAVG: 5065000 8.42106 10.2907 2.37559 10.2907 -10.4641 13.4682 2.37556 13.4681 16.2943 GPRESSAVG: 5065000 8.42885 10.2681 2.0585 10.7986 -10.5604 13.5168 2.61488 13.379 16.3868 TIMING: 5065000 CPU: 13325, 0.0026005/step Wall: 13325, 0.0026005/step, 3.56485 hours remaining, 211.773438 MB of memory in use. ENERGY: 5065000 604.7644 1890.0955 1859.3101 107.8972 -213115.2958 18427.3718 0.0000 0.0000 34470.6060 -155755.2508 298.4147 -190225.8568 -155660.1021 299.4648 139.3310 167.7774 563532.5131 4.7504 4.7518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5065000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5065000 WRITING COORDINATES TO RESTART FILE AT STEP 5065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5066000 -150.81 -19.1333 -88.8713 -19.1326 89.2417 66.1412 -88.871 66.1406 -273.077 GPRESSURE: 5066000 -115.617 45.6871 -106.626 -79.5299 104.071 19.8572 -64.7653 -1.23175 -219.518 PRESSAVG: 5066000 8.87641 1.83592 -17.5037 1.83591 21.0374 -1.53121 -17.5037 -1.53122 3.60519 GPRESSAVG: 5066000 9.38267 1.74268 -17.4165 1.72621 20.9442 -1.41268 -17.581 -1.22442 3.49324 TIMING: 5066000 CPU: 13327.8, 0.00288406/step Wall: 13327.8, 0.00288406/step, 3.95277 hours remaining, 211.773438 MB of memory in use. ENERGY: 5066000 629.2860 1862.0512 1837.1817 102.5403 -212615.0688 17939.2131 0.0000 0.0000 34599.2432 -155645.5533 299.5283 -190244.7964 -155550.6097 299.4171 -111.5483 -77.0214 563013.8192 11.1730 11.2734 PRESSURE: 5067000 44.83 -15.2704 116.408 -15.271 -277.495 -103.173 116.409 -103.172 -12.1109 GPRESSURE: 5067000 78.3817 -73.8137 128.308 26.2481 -225.213 -116.817 172.362 -81.2729 2.4811 PRESSAVG: 5067000 -19.3431 9.7287 -7.32356 9.72867 24.1251 29.8154 -7.32353 29.8154 -5.86143 GPRESSAVG: 5067000 -19.5833 9.55035 -7.75821 9.61198 24.4561 29.6215 -6.9246 29.9586 -5.92384 TIMING: 5067000 CPU: 13330.4, 0.00258757/step Wall: 13330.4, 0.00258757/step, 3.54569 hours remaining, 211.773438 MB of memory in use. ENERGY: 5067000 629.2023 1884.6632 1857.4947 109.7255 -212731.1188 17971.2382 0.0000 0.0000 34552.0171 -155726.7778 299.1195 -190278.7949 -155624.3006 299.7282 -81.5918 -48.1168 562223.7968 -0.3598 -0.3504 PRESSURE: 5068000 -84.1206 231.972 121.057 231.973 -4.09817 47.6833 121.058 47.6838 266.632 GPRESSURE: 5068000 -31.0215 232.482 152.76 273.832 34.0077 -37.8938 61.9174 59.0309 284.726 PRESSAVG: 5068000 20.0872 15.9764 9.71245 15.9764 -5.1542 7.84142 9.71245 7.84144 -0.801059 GPRESSAVG: 5068000 19.745 15.7883 9.99584 16.187 -5.12584 8.2884 9.50353 7.39933 -0.574724 TIMING: 5068000 CPU: 13333, 0.00258991/step Wall: 13333, 0.00258991/step, 3.54818 hours remaining, 211.773438 MB of memory in use. ENERGY: 5068000 667.4707 1916.3500 1833.3789 114.7285 -212671.1363 18165.7852 0.0000 0.0000 34490.6155 -155482.8075 298.5879 -189973.4230 -155394.8200 299.5801 59.4710 95.9041 560745.2184 4.7107 4.6815 LDB: ============= START OF LOAD BALANCING ============== 13337.2 LDB: ============== END OF LOAD BALANCING =============== 13337.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13337.2 LDB: ============= START OF LOAD BALANCING ============== 13337.4 LDB: Largest compute 5797 load 0.024737 is 20.6% of average load 0.120315 LDB: Average compute 0.001354 is 1.1% of average load 0.120315 LDB: TIME 13337.4 LOAD: AVG 0.120315 MAX 0.165068 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 13337.4 LOAD: AVG 0.120315 MAX 0.165068 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 13337.4 LOAD: AVG 0.120315 MAX 0.165068 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13337.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13337.4 PRESSURE: 5069000 -27.0288 193.563 35.1195 193.564 83.9017 -105.349 35.1199 -105.351 9.81994 GPRESSURE: 5069000 43.1533 220.415 24.0216 149.114 99.3788 -150.433 45.6818 -53.8868 24.9117 PRESSAVG: 5069000 -39.8023 32.0779 15.0846 32.0779 31.4994 8.9654 15.0846 8.96541 19.1586 GPRESSAVG: 5069000 -39.5794 32.3452 15.1369 31.8431 31.2476 8.81844 15.278 9.22777 19.2352 TIMING: 5069000 CPU: 13335.6, 0.00260082/step Wall: 13335.6, 0.00260082/step, 3.5624 hours remaining, 211.519531 MB of memory in use. ENERGY: 5069000 679.1635 1887.0418 1834.6517 105.1597 -212478.1234 18141.0336 0.0000 0.0000 34530.2863 -155300.7868 298.9313 -189831.0731 -155202.9670 300.4851 22.2310 55.8146 562148.1885 3.6185 3.6344 PRESSURE: 5070000 -133.223 -6.51758 131.003 -6.51691 94.371 -262.925 131.003 -262.926 -88.9716 GPRESSURE: 5070000 -80.3308 -26.4829 136.288 -24.8559 108.957 -226.726 126.113 -202.645 -55.5341 PRESSAVG: 5070000 -0.77814 39.9038 11.3908 39.9038 -11.0231 -24.8631 11.3908 -24.8632 6.30533 GPRESSAVG: 5070000 -0.804398 39.9045 11.2287 39.7268 -11.0857 -24.5745 11.6804 -25.1284 6.44327 TIMING: 5070000 CPU: 13338.2, 0.00259338/step Wall: 13338.2, 0.00259338/step, 3.5515 hours remaining, 211.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5070000 634.4391 1847.7594 1833.0037 102.6052 -212133.4175 17887.9775 0.0000 0.0000 34516.2412 -155311.3914 298.8098 -189827.6326 -155220.5415 300.2482 -42.6077 -8.9691 562535.0132 -1.8320 -1.8156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5070000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5070000 WRITING COORDINATES TO RESTART FILE AT STEP 5070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5071000 -101.576 -13.84 -2.65465 -13.8407 -159.989 2.39919 -2.65532 2.39931 -140.996 GPRESSURE: 5071000 7.48945 10.9481 0.300589 -67.8994 -136.301 47.5779 -82.1918 -95.9852 -166.841 PRESSAVG: 5071000 38.1029 -5.97069 -3.45755 -5.97066 -26.4737 -20.4091 -3.45753 -20.409 -14.2 GPRESSAVG: 5071000 37.9002 -6.15096 -2.86472 -5.40191 -26.1522 -20.7591 -3.6646 -20.435 -14.4044 TIMING: 5071000 CPU: 13341.3, 0.00311861/step Wall: 13341.3, 0.00311861/step, 4.26989 hours remaining, 211.718750 MB of memory in use. ENERGY: 5071000 666.8773 1888.3480 1857.3449 104.3301 -212504.1975 17969.2701 0.0000 0.0000 34483.2051 -155534.8219 298.5238 -190018.0270 -155443.0336 299.7397 -134.1870 -98.5509 562601.4056 -0.8569 -0.8855 PRESSURE: 5072000 -208.974 92.8574 54.589 92.8567 73.5319 -62.2171 54.5895 -62.2169 -263.234 GPRESSURE: 5072000 -201.782 49.1788 35.0349 91.9798 110.413 -90.2522 90.1096 47.6539 -202.884 PRESSAVG: 5072000 12.4905 -1.42836 -14.594 -1.42834 9.83548 18.2726 -14.594 18.2726 -21.7454 GPRESSAVG: 5072000 12.3684 -1.3236 -14.7709 -1.40578 9.92403 17.6827 -14.6425 18.3296 -21.6205 TIMING: 5072000 CPU: 13343.9, 0.0025798/step Wall: 13343.9, 0.0025798/step, 3.53145 hours remaining, 211.718750 MB of memory in use. ENERGY: 5072000 643.4514 1853.2995 1830.6390 111.2549 -212392.6995 17810.6662 0.0000 0.0000 34696.4051 -155446.9834 300.3694 -190143.3885 -155345.3932 299.9403 -132.8921 -98.0842 563309.9463 0.1935 0.2240 LDB: ============= START OF LOAD BALANCING ============== 13348 LDB: ============== END OF LOAD BALANCING =============== 13348 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13348 LDB: ============= START OF LOAD BALANCING ============== 13348.3 LDB: Largest compute 5797 load 0.024743 is 20.5% of average load 0.120406 LDB: Average compute 0.001351 is 1.1% of average load 0.120406 LDB: TIME 13348.3 LOAD: AVG 0.120406 MAX 0.164285 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 13348.3 LOAD: AVG 0.120406 MAX 0.164285 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 13348.3 LOAD: AVG 0.120406 MAX 0.164285 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 13348.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13348.3 PRESSURE: 5073000 65.1943 179.73 3.38358 179.731 10.6812 -16.4986 3.38377 -16.5 -27.4749 GPRESSURE: 5073000 87.6705 191.339 31.9532 108.159 70.992 -46.1526 -48.8827 -89.3357 1.84682 PRESSAVG: 5073000 -6.35039 -54.6673 -7.77176 -54.6673 9.05966 14.1567 -7.7717 14.1567 -2.29198 GPRESSAVG: 5073000 -6.27403 -54.7021 -8.01736 -54.6194 8.99304 14.3424 -7.33088 14.0966 -2.33661 TIMING: 5073000 CPU: 13346.5, 0.00260231/step Wall: 13346.5, 0.00260231/step, 3.56155 hours remaining, 211.269531 MB of memory in use. ENERGY: 5073000 655.8178 1912.4911 1817.8639 117.2872 -212697.1802 18184.4089 0.0000 0.0000 34541.0942 -155468.2172 299.0249 -190009.3114 -155376.9231 299.2869 16.1335 53.5031 562842.5258 0.1391 0.1275 PRESSURE: 5074000 -269.321 90.4473 114.735 90.4483 -110.694 60.4088 114.737 60.4085 -19.8015 GPRESSURE: 5074000 -232.845 71.2638 109.758 180.172 -97.9168 114.41 80.043 24.2382 19.7086 PRESSAVG: 5074000 -2.69565 0.656969 27.6143 0.65701 -8.26348 8.12533 27.6143 8.12535 4.38864 GPRESSAVG: 5074000 -2.62666 0.626277 27.3109 0.49231 -8.39911 7.98599 27.0336 7.66826 4.30008 TIMING: 5074000 CPU: 13349.1, 0.00258916/step Wall: 13349.1, 0.00258916/step, 3.54283 hours remaining, 211.269531 MB of memory in use. ENERGY: 5074000 631.4433 1869.8902 1831.2642 114.4622 -212732.8565 17983.7381 0.0000 0.0000 34696.5694 -155605.4891 300.3709 -190302.0585 -155512.7034 299.6830 -133.2722 -103.6845 561712.1888 -2.1902 -2.2419 PRESSURE: 5075000 244.117 104.129 22.798 104.13 40.1302 43.5995 22.798 43.6 -6.1768 GPRESSURE: 5075000 221.699 174.745 -36.2699 37.5893 100.685 -12.1964 91.1014 69.5146 60.051 PRESSAVG: 5075000 2.09424 -18.5765 -4.03464 -18.5765 -1.51924 3.71706 -4.03462 3.71708 -24.5269 GPRESSAVG: 5075000 1.94225 -18.0551 -4.37145 -18.8488 -1.25617 3.58691 -3.72668 4.20182 -24.6048 TIMING: 5075000 CPU: 13351.7, 0.00258834/step Wall: 13351.7, 0.00258834/step, 3.541 hours remaining, 211.269531 MB of memory in use. ENERGY: 5075000 619.8602 1878.9698 1844.5771 105.5927 -212929.1501 18172.3421 0.0000 0.0000 34633.6171 -155674.1912 299.8259 -190307.8083 -155577.9076 299.1184 92.6900 127.4784 560561.2953 -7.9840 -7.9729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5075000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5075000 WRITING COORDINATES TO RESTART FILE AT STEP 5075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5076000 128.704 1.08367 -143.905 1.0846 -67.8783 175.75 -143.905 175.75 -111.3 GPRESSURE: 5076000 157.733 28.1193 -98.8325 -39.7929 -33.0863 180.463 -215.653 184.462 -82.0471 PRESSAVG: 5076000 38.2966 -29.0496 -0.337789 -29.0496 -27.2573 -1.34575 -0.337747 -1.3458 -0.664168 GPRESSAVG: 5076000 38.2035 -29.5767 -0.110838 -28.7286 -27.4217 -1.2454 -0.619328 -1.66153 -0.719284 TIMING: 5076000 CPU: 13354.3, 0.00260504/step Wall: 13354.3, 0.00260504/step, 3.56312 hours remaining, 211.269531 MB of memory in use. ENERGY: 5076000 645.3795 1830.6960 1870.3375 104.2448 -212557.1710 18134.1691 0.0000 0.0000 34521.8456 -155450.4985 298.8583 -189972.3441 -155356.0413 299.2305 -16.8244 14.1997 562784.0976 3.4584 3.3542 LDB: ============= START OF LOAD BALANCING ============== 13358.4 LDB: ============== END OF LOAD BALANCING =============== 13358.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13358.4 LDB: ============= START OF LOAD BALANCING ============== 13358.7 LDB: Largest compute 5797 load 0.025678 is 21.4% of average load 0.120268 LDB: Average compute 0.001353 is 1.1% of average load 0.120268 LDB: TIME 13358.7 LOAD: AVG 0.120268 MAX 0.168966 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 13358.7 LOAD: AVG 0.120268 MAX 0.168966 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 13358.7 LOAD: AVG 0.120268 MAX 0.168966 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: ============== END OF LOAD BALANCING =============== 13358.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13358.7 PRESSURE: 5077000 -227.451 -104.102 24.0367 -104.102 88.3319 39.3324 24.0361 39.3342 286.469 GPRESSURE: 5077000 -173.161 -149.396 59.077 -66.3684 154.874 39.3653 36.7969 -41.2603 278.2 PRESSAVG: 5077000 -17.2945 -11.4238 2.67247 -11.4238 -17.9527 3.91678 2.67249 3.91678 32.6907 GPRESSAVG: 5077000 -17.5495 -11.0062 2.47202 -11.5503 -17.7746 4.06824 3.17657 3.98076 32.4207 TIMING: 5077000 CPU: 13356.9, 0.00260723/step Wall: 13356.9, 0.00260723/step, 3.56539 hours remaining, 210.757812 MB of memory in use. ENERGY: 5077000 671.5887 1941.2640 1861.7507 113.9989 -213131.3776 18310.7156 0.0000 0.0000 34549.2864 -155682.7732 299.0958 -190232.0597 -155588.8082 299.2439 49.1166 86.6375 561821.3345 -0.8521 -0.9678 PRESSURE: 5078000 116.341 10.4609 47.3124 10.4616 7.17808 -88.6476 47.3122 -88.6475 56.7385 GPRESSURE: 5078000 130.992 -68.164 112.255 9.09631 70.5679 -72.1913 82.726 -48.813 89.8194 PRESSAVG: 5078000 -31.0472 -1.0722 -17.1378 -1.07225 17.0825 -2.04629 -17.1377 -2.04627 -6.98273 GPRESSAVG: 5078000 -30.9926 -1.59496 -16.9493 -1.03233 16.7539 -1.85497 -17.1912 -2.13664 -6.79355 TIMING: 5078000 CPU: 13359.5, 0.00259054/step Wall: 13359.5, 0.00259054/step, 3.54185 hours remaining, 210.960938 MB of memory in use. ENERGY: 5078000 578.2354 1962.9564 1823.7005 101.8012 -213265.9295 18254.2676 0.0000 0.0000 34419.7813 -156125.1870 297.9747 -190544.9683 -156031.0237 299.1649 60.0859 97.1263 560805.4596 -6.9825 -7.0107 PRESSURE: 5079000 93.359 66.5281 93.6799 66.5275 333.005 10.9204 93.6801 10.9187 59.6729 GPRESSURE: 5079000 139.324 113.244 132.662 -4.84239 345.168 -3.72355 51.8145 24.8691 95.0653 PRESSAVG: 5079000 -27.783 9.67827 18.8027 9.67825 22.9584 38.2126 18.8027 38.2125 7.42434 GPRESSAVG: 5079000 -27.6308 9.81124 18.5448 9.11789 23.0593 38.0442 18.7381 38.3757 7.234 TIMING: 5079000 CPU: 13362.1, 0.00258996/step Wall: 13362.1, 0.00258996/step, 3.54033 hours remaining, 210.960938 MB of memory in use. ENERGY: 5079000 617.8092 1868.6158 1828.8035 103.4455 -213511.5840 18569.2826 0.0000 0.0000 34533.1711 -155990.4564 298.9563 -190523.6275 -155892.2374 298.1553 162.0121 193.1856 561982.5483 0.8666 0.8875 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5080000 WRITING COORDINATES TO RESTART FILE AT STEP 5080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5080000 -242.815 89.6191 -76.9922 89.6195 -125.898 126.351 -76.9916 126.351 -199.234 GPRESSURE: 5080000 -253.633 129.833 -31.5208 101.407 -71.1558 90.6295 -42.4789 166.515 -134.748 PRESSAVG: 5080000 -10.4617 11.8163 -0.977904 11.8163 24.306 -20.9987 -0.977938 -20.9987 -10.1813 GPRESSAVG: 5080000 -10.7493 12.0999 -0.782582 12.1769 24.2342 -20.8334 -1.2652 -20.8846 -9.91998 TIMING: 5080000 CPU: 13364.7, 0.00266097/step Wall: 13364.7, 0.00266097/step, 3.63665 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5080000 642.8847 1936.7262 1825.7978 105.7883 -212560.0398 17857.4940 0.0000 0.0000 34504.4048 -155686.9441 298.7073 -190191.3489 -155592.9914 298.3514 -189.3159 -153.1791 564406.8625 1.2210 1.1883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5080000 LDB: ============= START OF LOAD BALANCING ============== 13368.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13368.9 LDB: =============== DONE WITH MIGRATION ================ 13368.9 LDB: ============= START OF LOAD BALANCING ============== 13369.1 LDB: Largest compute 5798 load 0.022876 is 19.0% of average load 0.120377 LDB: Average compute 0.001356 is 1.1% of average load 0.120377 LDB: TIME 13369.2 LOAD: AVG 0.120377 MAX 0.166163 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 13369.2 LOAD: AVG 0.120377 MAX 0.166163 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 13369.2 LOAD: AVG 0.120377 MAX 0.166163 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: ============== END OF LOAD BALANCING =============== 13369.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13369.2 PRESSURE: 5081000 220.806 -114.947 57.9392 -114.946 82.9442 -4.37703 57.9382 -4.37677 85.7102 GPRESSURE: 5081000 342.402 -159.494 113.465 55.9869 55.0329 56.3358 -7.14937 36.0697 92.5824 PRESSAVG: 5081000 -48.5742 2.60084 -10.3977 2.60082 17.0329 9.79327 -10.3977 9.79324 23.1342 GPRESSAVG: 5081000 -48.3755 2.72665 -9.81567 2.95215 16.883 9.51042 -10.6241 9.74673 23.1333 TIMING: 5081000 CPU: 13367.4, 0.00261143/step Wall: 13367.4, 0.00261143/step, 3.56823 hours remaining, 211.269531 MB of memory in use. ENERGY: 5081000 606.8185 1943.8514 1812.8530 118.1969 -213177.6113 18349.6399 0.0000 0.0000 34679.3134 -155666.9383 300.2215 -190346.2517 -155576.0167 299.0352 129.8201 163.3392 563670.8569 -2.8024 -2.7864 PRESSURE: 5082000 -262.989 -98.928 -10.2745 -98.9282 -115.423 73.0853 -10.2737 73.085 214.954 GPRESSURE: 5082000 -264.132 -163.6 -24.7931 -103.512 -52.7596 107.792 -65.6116 127.157 249.568 PRESSAVG: 5082000 7.6174 35.7811 -30.02 35.7812 -0.338299 15.7163 -30.02 15.7163 -8.62679 GPRESSAVG: 5082000 7.37127 34.9711 -30.65 35.9219 -0.518855 15.7679 -29.717 15.696 -8.3926 TIMING: 5082000 CPU: 13369.9, 0.00259368/step Wall: 13369.9, 0.00259368/step, 3.54326 hours remaining, 211.468750 MB of memory in use. ENERGY: 5082000 610.0152 1894.1021 1846.9332 110.7566 -213235.0778 18223.8596 0.0000 0.0000 34371.1996 -156178.2115 297.5541 -190549.4111 -156083.3096 298.2349 -54.4859 -22.4413 561840.0208 -0.4492 -0.5134 PRESSURE: 5083000 -357.713 -95.8427 -170.124 -95.8438 -202.62 35.9851 -170.125 35.9856 15.5259 GPRESSURE: 5083000 -271.303 -112.003 -175.204 -12.3995 -212.384 -17.6261 -100.096 29.0406 49.7455 PRESSAVG: 5083000 -4.26591 -10.1101 8.60748 -10.11 6.9245 16.5895 8.60749 16.5896 3.66036 GPRESSAVG: 5083000 -4.21434 -9.61935 8.72191 -10.2664 7.01157 16.763 8.41473 16.4925 3.47832 TIMING: 5083000 CPU: 13372.5, 0.00259356/step Wall: 13372.5, 0.00259356/step, 3.54238 hours remaining, 211.468750 MB of memory in use. ENERGY: 5083000 668.9116 1911.8441 1817.6711 112.5611 -213075.2711 18047.5848 0.0000 0.0000 34286.2319 -156230.4665 296.8185 -190516.6984 -156131.2254 298.2391 -181.6024 -144.6471 562415.7273 2.1063 2.0919 PRESSURE: 5084000 143.257 -133.846 -57.3814 -133.848 -304.865 123.292 -57.3804 123.29 -205.603 GPRESSURE: 5084000 222.682 -179.83 48.6764 -121.249 -277.642 113.088 -98.9948 147.593 -203.63 PRESSAVG: 5084000 30.6539 13.7976 -12.3808 13.7976 19.3365 -4.11589 -12.3808 -4.11589 -18.5899 GPRESSAVG: 5084000 30.5676 14.1574 -12.2992 13.7746 19.2059 -3.96453 -12.8577 -3.82167 -18.3624 TIMING: 5084000 CPU: 13375.1, 0.00259179/step Wall: 13375.1, 0.00259179/step, 3.53923 hours remaining, 211.468750 MB of memory in use. ENERGY: 5084000 695.9954 1920.6781 1829.1082 107.1786 -212822.4252 18094.2971 0.0000 0.0000 34405.8425 -155769.3252 297.8540 -190175.1678 -155669.5831 298.6771 -122.4034 -86.1967 563809.4114 10.4668 10.4704 LDB: ============= START OF LOAD BALANCING ============== 13379.3 LDB: ============== END OF LOAD BALANCING =============== 13379.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13379.3 LDB: ============= START OF LOAD BALANCING ============== 13379.5 LDB: Largest compute 5797 load 0.024516 is 20.4% of average load 0.120383 LDB: Average compute 0.001359 is 1.1% of average load 0.120383 LDB: TIME 13379.5 LOAD: AVG 0.120383 MAX 0.166867 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 13379.5 LOAD: AVG 0.120383 MAX 0.166867 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: TIME 13379.5 LOAD: AVG 0.120383 MAX 0.166867 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: ============== END OF LOAD BALANCING =============== 13379.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13379.5 PRESSURE: 5085000 -294.914 17.0347 54.6039 17.0358 -183.304 35.4799 54.604 35.4789 -170.518 GPRESSURE: 5085000 -213.315 55.8426 44.2287 48.5679 -145.443 100.255 67.3427 -8.94423 -176.252 PRESSAVG: 5085000 4.76851 6.31808 20.5074 6.31809 -3.48744 23.8699 20.5074 23.8699 7.21928 GPRESSAVG: 5085000 4.90719 6.1363 20.6222 5.99261 -3.3919 23.394 20.5235 24.208 7.31068 TIMING: 5085000 CPU: 13377.7, 0.00261041/step Wall: 13377.7, 0.00261041/step, 3.56393 hours remaining, 209.535156 MB of memory in use. ENERGY: 5085000 676.4817 1872.5315 1817.4330 112.2214 -212994.2148 17981.2511 0.0000 0.0000 34862.4290 -155671.8670 301.8067 -190534.2960 -155573.0937 299.2989 -216.2453 -178.3365 561959.3825 2.8334 2.9420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5085000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5085000 WRITING COORDINATES TO RESTART FILE AT STEP 5085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5086000 132.921 -78.8242 -101.173 -78.8233 -36.4472 -86.5336 -101.173 -86.5337 -46.2004 GPRESSURE: 5086000 169.338 -48.3247 -208.196 -129.551 -65.0312 7.91052 -13.7308 -97.1921 35.6704 PRESSAVG: 5086000 27.8822 -23.2919 15.738 -23.292 1.62919 -6.12538 15.738 -6.12541 -14.2609 GPRESSAVG: 5086000 27.7371 -23.2571 15.4333 -23.41 1.63405 -6.05996 16.4135 -6.11533 -14.2743 TIMING: 5086000 CPU: 13380.4, 0.0026237/step Wall: 13380.4, 0.0026237/step, 3.58135 hours remaining, 209.734375 MB of memory in use. ENERGY: 5086000 675.7921 1893.9887 1837.6118 104.5222 -212680.9590 18148.0920 0.0000 0.0000 34661.9783 -155358.9739 300.0714 -190020.9522 -155263.2640 299.8807 16.7578 46.6591 562062.5853 5.0835 5.0323 PRESSURE: 5087000 -56.6547 -75.815 65.7551 -75.8162 -345.764 -40.2448 65.755 -40.2445 -273.891 GPRESSURE: 5087000 -35.5257 -171.697 46.4914 -87.963 -290.564 -112.88 101.737 79.9002 -249.011 PRESSAVG: 5087000 -0.35635 0.25986 -1.85862 0.259877 28.653 -4.50123 -1.85864 -4.50121 -17.8153 GPRESSAVG: 5087000 -0.209372 -0.0468944 -1.56303 0.27014 28.742 -3.89136 -2.57075 -4.59067 -17.9796 TIMING: 5087000 CPU: 13382.9, 0.00258023/step Wall: 13382.9, 0.00258023/step, 3.5213 hours remaining, 209.734375 MB of memory in use. ENERGY: 5087000 616.8686 1936.5115 1811.3292 108.9930 -212496.6295 18002.1022 0.0000 0.0000 34378.2868 -155642.5382 297.6155 -190020.8250 -155559.0280 299.5156 -225.4367 -191.7003 564826.6744 3.4938 3.5177 PRESSURE: 5088000 66.2136 -160.181 -21.319 -160.181 120.75 131.359 -21.3181 131.36 156.544 GPRESSURE: 5088000 129.63 -121.652 32.263 -212.062 148.053 138.582 -55.7691 63.1921 167.514 PRESSAVG: 5088000 -4.93272 -27.2415 -25.7625 -27.2415 -2.3789 13.0221 -25.7625 13.0221 -0.639392 GPRESSAVG: 5088000 -4.92036 -27.1965 -25.8037 -27.1995 -2.58941 12.893 -25.5611 13.0651 -0.423109 TIMING: 5088000 CPU: 13385.5, 0.00258084/step Wall: 13385.5, 0.00258084/step, 3.52142 hours remaining, 209.734375 MB of memory in use. ENERGY: 5088000 640.2615 1885.2300 1844.2033 101.3056 -212720.9198 18285.5264 0.0000 0.0000 34437.5704 -155526.8224 298.1287 -189964.3928 -155434.3081 299.3274 114.5026 148.3992 562834.2177 -2.6503 -2.6443 LDB: ============= START OF LOAD BALANCING ============== 13389.7 LDB: ============== END OF LOAD BALANCING =============== 13389.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13389.7 LDB: ============= START OF LOAD BALANCING ============== 13389.9 LDB: Largest compute 5797 load 0.024859 is 20.7% of average load 0.120262 LDB: Average compute 0.001358 is 1.1% of average load 0.120262 LDB: TIME 13389.9 LOAD: AVG 0.120262 MAX 0.16486 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 13389.9 LOAD: AVG 0.120262 MAX 0.16486 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 13389.9 LOAD: AVG 0.120262 MAX 0.16486 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 13389.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13389.9 PRESSURE: 5089000 -8.56315 67.8433 33.6728 67.843 -41.685 -56.7465 33.673 -56.7467 -322.067 GPRESSURE: 5089000 -20.1381 130.539 68.6178 96.0876 -7.85445 -43.2255 41.203 -86.67 -256.522 PRESSAVG: 5089000 -12.6556 16.6579 31.7079 16.6578 -9.35379 -0.0966295 31.7079 -0.0966249 32.0032 GPRESSAVG: 5089000 -12.5665 16.8832 31.593 16.6949 -9.31003 -0.222786 31.6887 -0.194819 32.0035 TIMING: 5089000 CPU: 13388.1, 0.00259585/step Wall: 13388.1, 0.00259585/step, 3.54117 hours remaining, 209.976562 MB of memory in use. ENERGY: 5089000 669.3007 1863.3469 1845.6590 121.4617 -212162.1420 17773.7215 0.0000 0.0000 34710.3507 -155178.3014 300.4902 -189888.6521 -155075.4523 299.7277 -124.1050 -94.8380 561393.2423 3.3313 3.3757 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5090000 WRITING COORDINATES TO RESTART FILE AT STEP 5090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5090000 -1.37538 -124.348 91.6095 -124.35 -212.482 -6.33487 91.6079 -6.33423 -271.755 GPRESSURE: 5090000 8.35109 -106.083 115.383 -96.5415 -142.419 -5.59201 16.5397 -26.8743 -248.258 PRESSAVG: 5090000 -9.53857 4.22501 26.6471 4.22501 7.05176 19.0628 26.6471 19.0628 22.7144 GPRESSAVG: 5090000 -9.5567 4.1543 26.6975 3.96999 6.95132 19.0836 26.5695 18.9084 22.7693 TIMING: 5090000 CPU: 13390.9, 0.00278141/step Wall: 13390.9, 0.00278141/step, 3.79353 hours remaining, 210.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5090000 670.0450 1890.8490 1853.7499 101.4585 -212538.8181 17975.7630 0.0000 0.0000 34524.0728 -155522.8800 298.8776 -190046.9527 -155435.4522 300.2806 -161.8710 -127.4420 563027.4044 6.7425 6.7213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5090000 PRESSURE: 5091000 -156.963 -191.755 -109.443 -191.755 -73.4294 21.9109 -109.443 21.91 121.53 GPRESSURE: 5091000 -99.628 -172.357 -131.968 -122.286 -54.0436 20.7062 -37.3102 43.7509 137.236 PRESSAVG: 5091000 6.60097 -22.2528 -6.73631 -22.2528 -2.29161 0.227899 -6.73629 0.227908 -6.80455 GPRESSAVG: 5091000 6.48701 -22.698 -6.54032 -22.1064 -2.1489 0.439769 -6.67412 0.0034516 -6.96928 TIMING: 5091000 CPU: 13393.5, 0.00259717/step Wall: 13393.5, 0.00259717/step, 3.54153 hours remaining, 210.175781 MB of memory in use. ENERGY: 5091000 651.5446 1897.9056 1857.5200 107.6601 -213192.4276 18219.0320 0.0000 0.0000 34758.3030 -155700.4623 300.9053 -190458.7653 -155602.1943 299.5149 -36.2877 -5.4786 562618.3893 -0.8317 -0.8771 PRESSURE: 5092000 -72.3874 -119.158 -150.256 -119.158 -35.789 79.2239 -150.256 79.2236 -175.36 GPRESSURE: 5092000 -11.1101 -95.3005 -214.701 -145.533 -8.39903 167.635 -98.9354 58.1796 -158.319 PRESSAVG: 5092000 17.8692 -9.48427 -25.7818 -9.48428 -15.752 -7.33977 -25.7819 -7.33978 -7.61727 GPRESSAVG: 5092000 17.859 -9.04446 -25.8228 -9.63647 -15.617 -7.20026 -25.1146 -7.1703 -7.50355 TIMING: 5092000 CPU: 13396.1, 0.00259486/step Wall: 13396.1, 0.00259486/step, 3.53766 hours remaining, 210.175781 MB of memory in use. ENERGY: 5092000 675.2091 1873.8638 1825.0292 107.6654 -213111.8323 18178.1131 0.0000 0.0000 34376.1377 -156075.8141 297.5969 -190451.9518 -155989.2261 298.8045 -94.5120 -59.2760 561205.7627 -1.8333 -1.7538 LDB: ============= START OF LOAD BALANCING ============== 13400.2 LDB: ============== END OF LOAD BALANCING =============== 13400.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13400.2 LDB: ============= START OF LOAD BALANCING ============== 13400.5 LDB: Largest compute 5797 load 0.024854 is 20.7% of average load 0.120275 LDB: Average compute 0.001358 is 1.1% of average load 0.120275 LDB: TIME 13400.5 LOAD: AVG 0.120275 MAX 0.165413 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 13400.5 LOAD: AVG 0.120275 MAX 0.165413 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 13400.5 LOAD: AVG 0.120275 MAX 0.165413 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: ============== END OF LOAD BALANCING =============== 13400.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13400.5 PRESSURE: 5093000 -288.578 101.342 120.43 101.341 -41.2375 -1.78425 120.43 -1.78582 -84.4163 GPRESSURE: 5093000 -313.231 78.1854 175.014 124.684 18.8392 -13.3378 74.8483 37.4893 -35.1637 PRESSAVG: 5093000 15.4764 2.59817 7.54889 2.59818 5.92769 6.4868 7.54888 6.48681 -16.8822 GPRESSAVG: 5093000 15.5581 2.46037 7.3855 2.09307 5.93587 6.50685 7.02919 6.32991 -16.7556 TIMING: 5093000 CPU: 13398.7, 0.00260011/step Wall: 13398.7, 0.00260011/step, 3.5441 hours remaining, 211.582031 MB of memory in use. ENERGY: 5093000 661.4330 1859.4705 1816.0977 105.8814 -212998.1356 18213.4061 0.0000 0.0000 34340.0616 -156001.7853 297.2846 -190341.8469 -155909.7200 297.9175 -138.0772 -109.8517 561864.1489 1.5073 1.5795 PRESSURE: 5094000 244.495 99.2532 66.9147 99.2552 189.218 -23.3428 66.9147 -23.3443 188.09 GPRESSURE: 5094000 292.426 -3.47594 104.978 84.0352 215.429 -46.1828 28.4221 -0.542969 226.537 PRESSAVG: 5094000 3.50684 -19.8674 -4.68426 -19.8674 19.4642 -16.0578 -4.68426 -16.0578 -18.5553 GPRESSAVG: 5094000 3.36891 -20.0891 -4.7099 -19.3058 19.6922 -16.0898 -4.5512 -15.9508 -18.6102 TIMING: 5094000 CPU: 13401.3, 0.00258994/step Wall: 13401.3, 0.00258994/step, 3.52951 hours remaining, 211.781250 MB of memory in use. ENERGY: 5094000 633.6312 1818.0385 1858.7613 110.4130 -212830.3383 18405.2792 0.0000 0.0000 34566.8506 -155437.3646 299.2479 -190004.2152 -155338.3369 299.0248 207.2677 244.7971 561975.6966 1.4719 1.4836 PRESSURE: 5095000 -130.913 -5.52746 -78.4183 -5.52619 -54.1695 11.5874 -78.4177 11.5869 -112.526 GPRESSURE: 5095000 -104.121 59.0926 -74.6036 -48.8845 10.7415 -2.47029 -52.9409 -12.7043 -102.183 PRESSAVG: 5095000 -12.751 20.16 9.66855 20.16 13.8288 3.41512 9.6686 3.41512 3.9712 GPRESSAVG: 5095000 -12.7989 19.9207 9.54909 19.8101 13.8074 3.47754 9.93505 3.50932 4.11239 TIMING: 5095000 CPU: 13403.9, 0.00260298/step Wall: 13403.9, 0.00260298/step, 3.54656 hours remaining, 211.781250 MB of memory in use. ENERGY: 5095000 588.8212 1942.0742 1833.8016 118.9949 -212293.4075 17939.2553 0.0000 0.0000 34662.7992 -155207.6611 300.0785 -189870.4603 -155111.3945 300.3201 -99.2027 -65.1875 564056.4428 1.6830 1.7070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5095000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5095000 WRITING COORDINATES TO RESTART FILE AT STEP 5095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5096000 307.908 -53.7575 149.017 -53.7586 189.304 -125.938 149.016 -125.939 57.0286 GPRESSURE: 5096000 293.922 -133.693 143.677 -38.5678 293.205 -91.884 207.642 -117.471 83.7595 PRESSAVG: 5096000 13.9097 17.783 38.3241 17.783 -18.8296 7.11628 38.3241 7.11627 -6.45521 GPRESSAVG: 5096000 14.0542 17.5683 38.3218 17.8072 -19.0218 7.00331 38.2781 7.23503 -6.26654 TIMING: 5096000 CPU: 13406.8, 0.00286368/step Wall: 13406.8, 0.00286368/step, 3.90096 hours remaining, 211.781250 MB of memory in use. ENERGY: 5096000 641.1344 1867.9094 1842.3037 110.0912 -213300.0336 18517.0584 0.0000 0.0000 34899.8209 -155421.7157 302.1304 -190321.5365 -155325.9465 300.2671 184.7468 223.6287 563702.6355 -3.7917 -3.7447 LDB: ============= START OF LOAD BALANCING ============== 13410.9 LDB: ============== END OF LOAD BALANCING =============== 13410.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13410.9 LDB: ============= START OF LOAD BALANCING ============== 13411.2 LDB: Largest compute 5797 load 0.022606 is 18.8% of average load 0.120346 LDB: Average compute 0.001351 is 1.1% of average load 0.120346 LDB: TIME 13411.2 LOAD: AVG 0.120346 MAX 0.166098 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 13411.2 LOAD: AVG 0.120346 MAX 0.166098 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 13411.2 LOAD: AVG 0.120346 MAX 0.166098 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: ============== END OF LOAD BALANCING =============== 13411.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13411.2 PRESSURE: 5097000 71.2148 -4.66371 -70.578 -4.66422 -11.9519 94.0832 -70.5789 94.0826 62.7975 GPRESSURE: 5097000 108.788 16.0607 -99.3431 13.8604 -6.39513 125.079 -82.0986 42.2185 109.8 PRESSAVG: 5097000 6.55954 -0.346828 -14.2584 -0.346848 -7.77805 29.8391 -14.2583 29.8391 -0.284289 GPRESSAVG: 5097000 6.34911 0.31806 -13.9496 -0.230974 -7.52042 30.0936 -14.8176 29.7264 -0.323576 TIMING: 5097000 CPU: 13409.4, 0.00261257/step Wall: 13409.4, 0.00261257/step, 3.55817 hours remaining, 211.269531 MB of memory in use. ENERGY: 5097000 628.9715 1893.1042 1828.9517 118.5906 -213510.9295 18491.5554 0.0000 0.0000 34550.3220 -155999.4341 299.1048 -190549.7561 -155900.1618 299.1664 40.6868 70.7308 562131.1425 -0.5009 -0.4983 PRESSURE: 5098000 99.5088 -127.377 39.5705 -127.376 -91.5733 -0.826646 39.571 -0.82717 -16.1281 GPRESSURE: 5098000 106.661 -141.401 65.3213 -114.148 11.4684 121.852 15.2077 -20.418 -10.7748 PRESSAVG: 5098000 -2.66125 0.31723 -18.1075 0.317273 -14.4172 -15.6215 -18.1075 -15.6215 37.1978 GPRESSAVG: 5098000 -2.76854 -0.684683 -17.9225 0.318855 -14.2135 -15.793 -18.1046 -15.4798 37.367 TIMING: 5098000 CPU: 13412, 0.00258883/step Wall: 13412, 0.00258883/step, 3.52513 hours remaining, 211.269531 MB of memory in use. ENERGY: 5098000 643.9568 1898.8161 1826.0330 104.5081 -213181.4728 18193.8577 0.0000 0.0000 34652.8976 -155861.4035 299.9928 -190514.3011 -155765.6967 298.5790 -2.7309 35.7848 560999.0352 6.7065 6.7950 PRESSURE: 5099000 -338.422 -24.3383 -130.937 -24.3383 -82.2338 12.4606 -130.936 12.461 -354.31 GPRESSURE: 5099000 -257.756 11.825 -131.984 -62.6633 -90.2184 68.1969 -114.413 128.84 -330.104 PRESSAVG: 5099000 -9.49555 -3.12874 3.20965 -3.12876 10.9319 -2.54325 3.20961 -2.54328 -7.58079 GPRESSAVG: 5099000 -9.41883 -2.54651 2.71831 -3.35618 10.8042 -2.58086 3.50525 -2.93643 -7.8358 TIMING: 5099000 CPU: 13414.5, 0.00258577/step Wall: 13414.5, 0.00258577/step, 3.52024 hours remaining, 211.269531 MB of memory in use. ENERGY: 5099000 630.5941 2003.8912 1818.2977 107.5773 -212632.7671 17886.0158 0.0000 0.0000 34538.2899 -155648.1012 299.0006 -190186.3911 -155556.8476 299.0141 -258.3219 -226.0262 562704.5860 -2.0481 -2.1501 PRESSURE: 5100000 78.4554 116.335 -151.417 116.334 418.553 74.1487 -151.416 74.1481 -136.601 GPRESSURE: 5100000 108.192 155.42 -147.231 180.216 471.979 31.7452 -48.9517 25.371 -103.291 PRESSAVG: 5100000 -15.1552 16.7402 28.7821 16.7402 42.5199 -26.108 28.7821 -26.108 -21.5263 GPRESSAVG: 5100000 -15.3491 16.9791 28.9844 17.0461 42.5072 -26.4075 28.4808 -25.5195 -21.3975 TIMING: 5100000 CPU: 13417.1, 0.00260712/step Wall: 13417.1, 0.00260712/step, 3.54858 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5100000 625.7893 1879.6163 1847.2921 98.2873 -213123.8388 18390.3397 0.0000 0.0000 34482.1763 -155800.3378 298.5148 -190282.5141 -155702.2886 299.1214 120.1360 158.9600 563512.4551 1.9462 1.9202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5100000 WRITING COORDINATES TO RESTART FILE AT STEP 5100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13421.3 LDB: ============== END OF LOAD BALANCING =============== 13421.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13421.3 LDB: ============= START OF LOAD BALANCING ============== 13421.6 LDB: Largest compute 5797 load 0.024905 is 20.7% of average load 0.120336 LDB: Average compute 0.001359 is 1.1% of average load 0.120336 LDB: TIME 13421.6 LOAD: AVG 0.120336 MAX 0.166008 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 13421.6 LOAD: AVG 0.120336 MAX 0.166008 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: TIME 13421.6 LOAD: AVG 0.120336 MAX 0.166008 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13421.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13421.6 PRESSURE: 5101000 -12.1125 49.6476 -73.3688 49.6473 120.112 17.3604 -73.3695 17.3604 -49.4705 GPRESSURE: 5101000 20.211 5.40108 -66.5601 106.262 159.029 11.3992 -64.6541 29.5964 -17.0278 PRESSAVG: 5101000 -10.4441 -8.33281 24.1882 -8.33276 0.317212 3.02222 24.1882 3.02223 13.6129 GPRESSAVG: 5101000 -10.6758 -8.5344 24.0214 -8.43564 0.393913 3.16551 24.3128 2.85388 13.8598 TIMING: 5101000 CPU: 13419.8, 0.00263192/step Wall: 13419.8, 0.00263192/step, 3.5816 hours remaining, 210.757812 MB of memory in use. ENERGY: 5101000 653.4603 1875.8508 1846.6285 96.9735 -213121.9168 18310.7314 0.0000 0.0000 34578.2446 -155760.0277 299.3465 -190338.2724 -155667.2278 299.4507 19.5095 54.0708 560878.2767 1.1620 1.1926 PRESSURE: 5102000 -32.9189 5.59044 -12.1149 5.59027 -149.705 87.72 -12.115 87.7212 59.8903 GPRESSURE: 5102000 -20.0971 76.3661 -37.0532 -13.0813 -73.7401 17.0362 51.5927 85.244 63.185 PRESSAVG: 5102000 19.0234 -13.4816 -9.00668 -13.4816 0.578128 20.8558 -9.00667 20.8557 -7.65121 GPRESSAVG: 5102000 19.6338 -13.477 -9.00648 -13.0454 0.227731 20.8081 -9.02672 20.8183 -8.21307 TIMING: 5102000 CPU: 13422.4, 0.00258804/step Wall: 13422.4, 0.00258804/step, 3.52117 hours remaining, 210.757812 MB of memory in use. ENERGY: 5102000 614.6406 1888.8083 1855.0120 104.1585 -213355.0724 18389.7443 0.0000 0.0000 34522.7247 -155979.9840 298.8659 -190502.7087 -155880.1547 298.5558 -40.9112 -10.2174 563049.9556 3.9835 3.8828 PRESSURE: 5103000 -114.203 0.754955 -34.1132 0.754505 226.448 19.0918 -34.1132 19.0913 128.067 GPRESSURE: 5103000 -40.5258 46.4161 55.6864 37.8633 241.88 89.8472 -7.28378 6.79084 133.092 PRESSAVG: 5103000 -37.8867 3.44448 -17.2328 3.44451 25.716 -12.7951 -17.2328 -12.7951 -2.80207 GPRESSAVG: 5103000 -37.9081 3.6247 -16.9457 2.87464 25.7653 -12.7594 -17.447 -13.268 -2.80033 TIMING: 5103000 CPU: 13425, 0.00259137/step Wall: 13425, 0.00259137/step, 3.52498 hours remaining, 210.757812 MB of memory in use. ENERGY: 5103000 615.3543 1950.1344 1841.5966 119.7860 -213378.1204 18430.1100 0.0000 0.0000 34659.0683 -155762.0708 300.0462 -190421.1391 -155670.9042 299.3614 80.1039 111.4822 562228.8719 -4.9909 -4.9810 PRESSURE: 5104000 90.3827 -276.505 26.6232 -276.504 116.034 -116.177 26.6221 -116.178 -36.5386 GPRESSURE: 5104000 147.464 -237.476 -41.1687 -341.16 122.977 -39.8012 29.4685 -145.551 -3.58361 PRESSAVG: 5104000 1.84876 -9.32152 -7.35542 -9.32149 -7.56517 -10.9824 -7.35544 -10.9824 -5.03519 GPRESSAVG: 5104000 2.03088 -9.69198 -7.39895 -8.95245 -7.71966 -11.0766 -7.36526 -10.7704 -4.749 TIMING: 5104000 CPU: 13427.5, 0.00258663/step Wall: 13427.5, 0.00258663/step, 3.51782 hours remaining, 210.757812 MB of memory in use. ENERGY: 5104000 679.6170 1879.3648 1849.9914 116.5503 -212950.9417 18182.8496 0.0000 0.0000 34662.6692 -155579.8994 300.0774 -190242.5686 -155484.8806 299.9229 56.6259 88.9526 559775.4905 -3.5839 -3.4793 LDB: ============= START OF LOAD BALANCING ============== 13431.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13431.7 LDB: =============== DONE WITH MIGRATION ================ 13431.7 LDB: ============= START OF LOAD BALANCING ============== 13431.9 LDB: Largest compute 5797 load 0.025372 is 21.1% of average load 0.120275 LDB: Average compute 0.001355 is 1.1% of average load 0.120275 LDB: TIME 13431.9 LOAD: AVG 0.120275 MAX 0.164303 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 13431.9 LOAD: AVG 0.120275 MAX 0.164303 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: TIME 13431.9 LOAD: AVG 0.120275 MAX 0.164303 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: ============== END OF LOAD BALANCING =============== 13431.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13432 PRESSURE: 5105000 168.809 145.454 124.9 145.454 73.4191 98.9765 124.898 98.9756 187.742 GPRESSURE: 5105000 177.803 176.336 173.921 99.6735 159.038 45.0352 36.1668 10.5712 197.049 PRESSAVG: 5105000 23.5691 -0.303621 2.71538 -0.303609 3.32212 15.6427 2.7154 15.6426 -14.8444 GPRESSAVG: 5105000 23.4978 0.0876318 2.77748 -0.538114 3.33877 16.1152 2.9583 15.2281 -14.8183 TIMING: 5105000 CPU: 13430.1, 0.00260433/step Wall: 13430.1, 0.00260433/step, 3.54116 hours remaining, 212.808594 MB of memory in use. ENERGY: 5105000 604.8449 1908.6141 1823.4932 112.1956 -213456.2438 18462.7979 0.0000 0.0000 34293.7198 -156250.5782 296.8834 -190544.2981 -156159.1262 299.0492 143.3233 177.9633 560007.3348 4.0156 4.0061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5105000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5105000 WRITING COORDINATES TO RESTART FILE AT STEP 5105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5106000 9.53973 -86.9587 16.7925 -86.9589 -105.391 -95.095 16.793 -95.0933 -379.705 GPRESSURE: 5106000 14.1104 -144.256 61.9535 -127.333 -51.4214 -91.7336 -65.0094 -60.3411 -329.497 PRESSAVG: 5106000 9.15274 3.01653 14.3607 3.01655 25.3251 -42.6855 14.3607 -42.6856 -34.296 GPRESSAVG: 5106000 9.18009 2.97112 14.2347 2.84068 25.2411 -43.3148 14.1297 -42.3373 -34.2229 TIMING: 5106000 CPU: 13432.8, 0.00261094/step Wall: 13432.8, 0.00261094/step, 3.54943 hours remaining, 213.007812 MB of memory in use. ENERGY: 5106000 658.8323 1881.0638 1832.2151 105.4475 -212831.2305 17882.4142 0.0000 0.0000 34535.1581 -155936.0995 298.9735 -190471.2575 -155837.5701 298.3910 -158.5190 -122.2695 560601.2982 0.0606 0.0661 PRESSURE: 5107000 -144.691 163.075 294.509 163.074 -174.848 -94.1425 294.509 -94.143 212.999 GPRESSURE: 5107000 -111.386 122.187 271.155 167.388 -152.819 2.22459 264.668 -180.122 248.195 PRESSAVG: 5107000 3.91288 22.6578 17.6569 22.6578 22.3316 -33.0649 17.6569 -33.0649 -31.8752 GPRESSAVG: 5107000 4.17418 22.349 17.0817 22.7417 22.4302 -33.2876 17.9116 -33.065 -32.2879 TIMING: 5107000 CPU: 13435.4, 0.00259392/step Wall: 13435.4, 0.00259392/step, 3.52558 hours remaining, 213.007812 MB of memory in use. ENERGY: 5107000 646.6350 1844.1170 1851.4242 98.3564 -213145.8624 18219.8296 0.0000 0.0000 34552.7339 -155932.7662 299.1257 -190485.5001 -155839.1628 298.4758 -35.5131 -5.3366 562085.0544 -1.8769 -1.8945 PRESSURE: 5108000 47.3511 44.9145 215.344 44.9132 -77.8182 13.0371 215.344 13.0386 124.376 GPRESSURE: 5108000 96.3239 -16.6295 146 88.8924 -13.592 63.0753 265.297 -2.69406 120.79 PRESSAVG: 5108000 -0.595904 -7.2797 14.6876 -7.27971 9.47813 -24.9142 14.6876 -24.9142 -9.3188 GPRESSAVG: 5108000 -0.918658 -7.35323 14.9083 -7.25253 9.73125 -24.5355 14.5777 -25.0535 -9.18461 TIMING: 5108000 CPU: 13437.9, 0.00258125/step Wall: 13437.9, 0.00258125/step, 3.50763 hours remaining, 213.007812 MB of memory in use. ENERGY: 5108000 617.1484 1896.2460 1850.2608 110.5697 -213564.6450 18532.1953 0.0000 0.0000 34342.1089 -156216.1159 297.3023 -190558.2248 -156125.7027 298.4958 31.3030 67.8406 562632.5809 -0.1455 -0.1240 LDB: ============= START OF LOAD BALANCING ============== 13442.1 LDB: ============== END OF LOAD BALANCING =============== 13442.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13442.1 LDB: ============= START OF LOAD BALANCING ============== 13442.3 LDB: Largest compute 5797 load 0.024457 is 20.3% of average load 0.120245 LDB: Average compute 0.001361 is 1.1% of average load 0.120245 LDB: TIME 13442.3 LOAD: AVG 0.120245 MAX 0.165129 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.844 MB LDB: TIME 13442.3 LOAD: AVG 0.120245 MAX 0.165129 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: TIME 13442.3 LOAD: AVG 0.120245 MAX 0.165129 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13442.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13442.3 PRESSURE: 5109000 98.689 -3.54255 -53.9007 -3.54213 76.6388 69.0069 -53.9009 69.0062 -4.65783 GPRESSURE: 5109000 108.343 -25.5788 -66.7113 16.7797 140.133 13.725 -9.45356 149.579 24.2093 PRESSAVG: 5109000 -0.281437 -25.0062 15.7358 -25.0062 -40.1118 -12.3406 15.7359 -12.3406 38.2641 GPRESSAVG: 5109000 -0.244865 -24.9163 16.0313 -25.0624 -40.0721 -12.3309 16.0498 -12.4898 38.1038 TIMING: 5109000 CPU: 13440.5, 0.00259533/step Wall: 13440.5, 0.00259533/step, 3.52605 hours remaining, 212.296875 MB of memory in use. ENERGY: 5109000 615.4683 1863.8385 1818.4615 118.9407 -213136.3867 18279.5604 0.0000 0.0000 34386.9750 -156053.1423 297.6907 -190440.1173 -155964.2659 298.3060 56.8900 90.8949 560397.3017 -0.7097 -0.7377 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5110000 WRITING COORDINATES TO RESTART FILE AT STEP 5110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5110000 -110.567 15.4716 -52.0383 15.4725 -79.4718 49.3642 -52.0388 49.3655 -29.3213 GPRESSURE: 5110000 -42.1523 -95.5798 12.5116 58.9362 -65.0744 35.9623 -70.0716 16.3079 5.10512 PRESSAVG: 5110000 -9.91992 -12.2125 27.8593 -12.2125 0.166261 -17.7905 27.8593 -17.7906 4.56077 GPRESSAVG: 5110000 -9.9827 -12.5385 27.6055 -11.9955 -0.0161685 -18.2223 27.7066 -17.1987 4.52323 TIMING: 5110000 CPU: 13443.4, 0.00291852/step Wall: 13443.4, 0.00291852/step, 3.96433 hours remaining, 212.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5110000 665.0622 1893.6064 1845.2168 108.8856 -213175.2495 18096.7760 0.0000 0.0000 34395.2071 -156170.4955 297.7620 -190565.7026 -156080.2359 298.0909 -73.1200 -34.0405 561436.2846 -1.7310 -1.8252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5110000 WRITING VELOCITIES TO RESTART FILE AT STEP 5110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5111000 174.101 56.0606 -94.2475 56.0602 -103.541 -86.5538 -94.2468 -86.5529 169.249 GPRESSURE: 5111000 199.223 76.8064 -68.6269 -41.9969 -99.802 -64.2929 -47.6077 -35.3019 232.684 PRESSAVG: 5111000 3.17314 9.67298 -6.7749 9.67297 -22.3363 -23.9217 -6.77491 -23.9217 11.9066 GPRESSAVG: 5111000 3.00032 9.82677 -6.70889 9.50922 -22.4142 -23.8081 -7.01017 -24.4263 12.0355 TIMING: 5111000 CPU: 13446, 0.00259171/step Wall: 13446, 0.00259171/step, 3.51969 hours remaining, 212.687500 MB of memory in use. ENERGY: 5111000 643.1458 1843.6205 1860.2716 121.3993 -213223.6604 18311.2667 0.0000 0.0000 34466.6162 -155977.3403 298.3801 -190443.9566 -155884.2747 298.4540 79.9365 110.7017 561459.6107 -2.4188 -2.4594 PRESSURE: 5112000 -79.0469 -82.2975 25.7261 -82.2984 -83.8221 84.8609 25.7261 84.8611 -235.941 GPRESSURE: 5112000 -25.495 -113.345 -13.5285 -31.4359 -25.0321 74.251 77.7715 99.8865 -240.692 PRESSAVG: 5112000 -11.6374 1.17674 -3.96074 1.17679 23.1419 0.629539 -3.9607 0.629527 2.37537 GPRESSAVG: 5112000 -11.4314 1.3986 -4.00454 0.890831 23.1403 0.521587 -3.6345 0.795315 2.33132 TIMING: 5112000 CPU: 13448.6, 0.00258317/step Wall: 13448.6, 0.00258317/step, 3.50737 hours remaining, 212.687500 MB of memory in use. ENERGY: 5112000 622.7961 1851.9853 1837.1572 114.1011 -213159.4916 18176.4081 0.0000 0.0000 34171.3875 -156385.6562 295.8243 -190557.0437 -156293.4674 297.8451 -132.9367 -97.0731 563916.5507 4.6266 4.6801 LDB: ============= START OF LOAD BALANCING ============== 13452.8 LDB: ============== END OF LOAD BALANCING =============== 13452.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13452.8 LDB: ============= START OF LOAD BALANCING ============== 13453 LDB: Largest compute 5797 load 0.024673 is 20.5% of average load 0.120304 LDB: Average compute 0.001352 is 1.1% of average load 0.120304 LDB: TIME 13453 LOAD: AVG 0.120304 MAX 0.163939 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 13453 LOAD: AVG 0.120304 MAX 0.163939 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.91 MB LDB: TIME 13453 LOAD: AVG 0.120304 MAX 0.163939 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.91 MB LDB: ============== END OF LOAD BALANCING =============== 13453 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13453 PRESSURE: 5113000 177.127 -61.9139 -282.961 -61.9131 -28.4431 -117.648 -282.962 -117.648 134.634 GPRESSURE: 5113000 251.515 -140.393 -282.542 -78.604 -0.597402 -113.544 -213.048 -152.878 122.044 PRESSAVG: 5113000 -0.066553 -32.8927 0.300989 -32.8927 -3.85718 -25.4798 0.300982 -25.4797 -0.062745 GPRESSAVG: 5113000 -0.0724258 -33.1799 0.623694 -32.8416 -3.67227 -25.7798 0.280706 -25.4952 -0.0900328 TIMING: 5113000 CPU: 13451.2, 0.00260035/step Wall: 13451.2, 0.00260035/step, 3.52998 hours remaining, 212.929688 MB of memory in use. ENERGY: 5113000 606.7592 1920.8252 1833.5549 105.9944 -213247.5153 18216.3573 0.0000 0.0000 34452.4356 -156111.5887 298.2574 -190564.0243 -156007.3718 297.8619 94.4395 124.3203 560422.0843 -1.3288 -1.2782 PRESSURE: 5114000 350.437 30.2249 52.4678 30.224 116.292 38.8109 52.4666 38.8093 244.698 GPRESSURE: 5114000 378.601 20.0108 118.252 -17.4655 134.71 40.4978 5.84576 -7.81044 311.28 PRESSAVG: 5114000 -0.124266 7.35151 -20.1595 7.35154 31.4743 13.6375 -20.1596 13.6376 -11.9493 GPRESSAVG: 5114000 0.143835 7.18208 -20.6573 7.75946 31.3042 13.4833 -20.0632 13.1211 -11.9414 TIMING: 5114000 CPU: 13453.8, 0.00258279/step Wall: 13453.8, 0.00258279/step, 3.50541 hours remaining, 213.128906 MB of memory in use. ENERGY: 5114000 596.1195 1886.6946 1822.0234 106.7567 -213175.7440 18509.9086 0.0000 0.0000 34466.5374 -155787.7039 298.3795 -190254.2412 -155686.5498 298.4393 237.1426 274.8636 559867.7181 6.4669 6.5022 PRESSURE: 5115000 -88.3376 108.867 -12.3741 108.867 150.244 -7.11172 -12.3733 -7.11346 -142.235 GPRESSURE: 5115000 -75.3674 75.676 -50.1207 102.768 146.193 -11.7619 24.4249 -37.9692 -50.4083 PRESSAVG: 5115000 32.0812 20.4539 -13.8645 20.4539 4.60868 4.05799 -13.8645 4.05797 -19.9225 GPRESSAVG: 5115000 31.7712 20.3607 -13.7942 20.6666 4.78454 3.99664 -13.9503 4.53741 -19.6817 TIMING: 5115000 CPU: 13456.4, 0.00258665/step Wall: 13456.4, 0.00258665/step, 3.50995 hours remaining, 213.128906 MB of memory in use. ENERGY: 5115000 653.0872 1848.6246 1813.6721 111.0530 -213612.0599 18340.9843 0.0000 0.0000 34543.3421 -156301.2965 299.0444 -190844.6385 -156203.4656 297.8231 -26.7760 6.8056 561540.5694 5.5891 5.6247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5115000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5115000 WRITING COORDINATES TO RESTART FILE AT STEP 5115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5116000 133.792 85.1347 -21.3063 85.134 147.213 48.2332 -21.3067 48.2324 -13.2456 GPRESSURE: 5116000 211.551 70.8658 -33.0252 132.951 163.582 104.588 35.3808 -18.2032 -8.91726 PRESSAVG: 5116000 21.7941 -10.0571 16.3467 -10.057 7.86734 -12.1947 16.3467 -12.1947 -13.1424 GPRESSAVG: 5116000 22.3412 -9.93774 16.5336 -10.2155 7.70701 -12.5226 16.1183 -12.3631 -13.3862 TIMING: 5116000 CPU: 13459, 0.00263984/step Wall: 13459, 0.00263984/step, 3.58139 hours remaining, 213.128906 MB of memory in use. ENERGY: 5116000 654.0284 1852.7095 1839.3404 123.5938 -213678.4967 18458.4324 0.0000 0.0000 34174.2643 -156576.1278 295.8492 -190750.3922 -156482.9549 297.6872 89.2533 122.0720 560778.6470 5.5064 5.5540 LDB: ============= START OF LOAD BALANCING ============== 13463.2 LDB: ============== END OF LOAD BALANCING =============== 13463.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13463.2 LDB: ============= START OF LOAD BALANCING ============== 13463.4 LDB: Largest compute 5797 load 0.025913 is 21.5% of average load 0.120249 LDB: Average compute 0.001363 is 1.1% of average load 0.120249 LDB: TIME 13463.4 LOAD: AVG 0.120249 MAX 0.164247 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 13463.4 LOAD: AVG 0.120249 MAX 0.164247 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 13463.4 LOAD: AVG 0.120249 MAX 0.164247 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13463.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13463.4 PRESSURE: 5117000 -50.4426 -3.85825 -33.1887 -3.85859 25.5859 94.6146 -33.189 94.6145 35.7748 GPRESSURE: 5117000 -11.418 -65.5727 -86.7344 -13.603 61.3222 107.205 15.2824 92.0055 58.1859 PRESSAVG: 5117000 23.4418 -3.41592 3.10226 -3.41591 0.446321 -2.31407 3.10227 -2.31405 -30.9532 GPRESSAVG: 5117000 23.092 -3.08557 2.84195 -3.67196 0.502964 -2.09728 3.79339 -2.32912 -30.5916 TIMING: 5117000 CPU: 13461.6, 0.00259886/step Wall: 13461.6, 0.00259886/step, 3.52506 hours remaining, 212.605469 MB of memory in use. ENERGY: 5117000 628.1102 1896.1132 1835.0616 109.3429 -213421.1249 18357.8925 0.0000 0.0000 34493.4347 -156101.1699 298.6123 -190594.6046 -156011.2749 297.6543 3.6394 36.0300 562095.1279 -2.3550 -2.3322 PRESSURE: 5118000 -96.8036 -40.7275 33.6008 -40.7277 -207.896 103.635 33.6012 103.636 -35.575 GPRESSURE: 5118000 -122.675 -60.549 41.5093 11.0923 -126.43 -3.44791 -13.5942 160.617 7.83125 PRESSAVG: 5118000 32.4475 31.9038 33.4952 31.9038 -7.71463 22.8337 33.4952 22.8337 -26.6352 GPRESSAVG: 5118000 32.5576 31.8876 33.4994 32.1198 -7.56125 22.7232 33.1654 23.1201 -26.9269 TIMING: 5118000 CPU: 13464.2, 0.00257949/step Wall: 13464.2, 0.00257949/step, 3.49807 hours remaining, 212.675781 MB of memory in use. ENERGY: 5118000 634.7743 1930.5285 1808.1515 106.1520 -212623.0419 17855.6868 0.0000 0.0000 34545.2520 -155742.4969 299.0609 -190287.7489 -155652.2577 298.8661 -113.4248 -80.4244 561647.9082 -0.6341 -0.6435 PRESSURE: 5119000 -261.583 -3.12238 39.3532 -3.12292 -47.7423 -93.2993 39.3535 -93.2999 181.611 GPRESSURE: 5119000 -137.018 -9.31981 -56.5874 -14.6024 -50.7018 -64.2675 118.083 -157.233 168.006 PRESSAVG: 5119000 -4.52873 35.4284 9.3704 35.4284 -38.6932 11.22 9.37039 11.22 34.9374 GPRESSAVG: 5119000 -4.35382 34.6545 9.65937 36.0697 -38.5258 11.5785 9.44136 10.7363 34.8516 TIMING: 5119000 CPU: 13466.8, 0.00258192/step Wall: 13466.8, 0.00258192/step, 3.50065 hours remaining, 212.675781 MB of memory in use. ENERGY: 5119000 673.0590 1909.9863 1816.2188 104.5730 -212759.9750 18268.6445 0.0000 0.0000 34483.4440 -155504.0495 298.5258 -189987.4934 -155411.0447 299.8113 -42.5712 -6.5712 561483.2703 -2.7615 -2.6760 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5120000 WRITING COORDINATES TO RESTART FILE AT STEP 5120000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5120000 -89.8342 -35.5086 -91.7038 -35.5093 -73.3939 75.3414 -91.7041 75.3416 -118.483 GPRESSURE: 5120000 -13.6891 -45.8998 -103.755 -131.331 -66.6517 133.478 -57.6964 33.0677 -107.949 PRESSAVG: 5120000 4.00855 17.1262 39.5772 17.1262 -1.83395 0.098499 39.5772 0.0985355 12.0251 GPRESSAVG: 5120000 4.1904 17.3714 39.0458 16.2141 -2.25189 0.147527 39.658 0.921375 12.2289 TIMING: 5120000 CPU: 13469.4, 0.00259893/step Wall: 13469.4, 0.00259893/step, 3.52299 hours remaining, 212.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5120000 654.6087 1862.9542 1813.5605 121.3103 -212518.0413 17990.7414 0.0000 0.0000 34748.3152 -155326.5510 300.8188 -190074.8662 -155233.7453 299.8366 -93.9038 -62.7631 562735.3728 4.7332 4.7225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5120000 WRITING VELOCITIES TO RESTART FILE AT STEP 5120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13473.5 LDB: ============== END OF LOAD BALANCING =============== 13473.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13473.5 LDB: ============= START OF LOAD BALANCING ============== 13473.8 LDB: Largest compute 5797 load 0.024493 is 20.3% of average load 0.120364 LDB: Average compute 0.001364 is 1.1% of average load 0.120364 LDB: TIME 13473.8 LOAD: AVG 0.120364 MAX 0.16482 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.051 MB LDB: TIME 13473.8 LOAD: AVG 0.120364 MAX 0.16482 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.051 MB LDB: TIME 13473.8 LOAD: AVG 0.120364 MAX 0.16482 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13473.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13473.8 PRESSURE: 5121000 -54.4385 -77.074 17.1128 -77.0747 -72.5882 -57.5553 17.1124 -57.5557 -50.8737 GPRESSURE: 5121000 -7.13869 -174.697 81.7041 -103.899 -53.8359 -130.266 -80.2396 -4.61837 -16.5049 PRESSAVG: 5121000 -0.299583 -7.14417 -41.3078 -7.14415 18.1565 8.52926 -41.3078 8.52924 -12.2572 GPRESSAVG: 5121000 -0.578747 -6.99726 -40.9643 -7.05842 18.138 8.46433 -42.0219 7.80501 -12.2805 TIMING: 5121000 CPU: 13472, 0.00259799/step Wall: 13472, 0.00259799/step, 3.521 hours remaining, 211.632812 MB of memory in use. ENERGY: 5121000 649.2147 1864.2235 1846.2097 106.0655 -212683.7936 17982.0130 0.0000 0.0000 34656.6985 -155579.3687 300.0257 -190236.0672 -155480.8235 299.9279 -59.3001 -25.8265 563194.5763 1.8666 1.7596 PRESSURE: 5122000 -71.5661 32.7648 -188.987 32.7652 -242.232 -8.71909 -188.986 -8.71917 -138.286 GPRESSURE: 5122000 -31.7554 26.0565 -230.029 64.5703 -196.695 -0.09117 -229.364 -52.6497 -132.052 PRESSAVG: 5122000 -13.2215 6.0877 -7.45421 6.08772 -15.2425 3.47007 -7.4542 3.47005 35.3406 GPRESSAVG: 5122000 -13.0154 6.25789 -7.82996 6.31862 -15.2113 2.9855 -7.1072 3.7445 35.2167 TIMING: 5122000 CPU: 13474.6, 0.00258234/step Wall: 13474.6, 0.00258234/step, 3.49907 hours remaining, 211.832031 MB of memory in use. ENERGY: 5122000 601.6185 1937.8106 1843.5927 106.5616 -212663.3399 17847.7294 0.0000 0.0000 34462.0182 -155864.0089 298.3403 -190326.0270 -155772.3391 298.7991 -150.6947 -120.1675 561982.4012 2.2922 2.3300 PRESSURE: 5123000 -181.314 -25.1502 -80.4884 -25.1496 -3.74166 -190.152 -80.4897 -190.153 -164.898 GPRESSURE: 5123000 -165.038 -37.5762 5.69828 -31.1347 15.6081 -186.997 -105.586 -172.654 -104.745 PRESSAVG: 5123000 -19.4367 10.1353 25.3352 10.1353 10.9783 -44.1247 25.3352 -44.1247 5.29502 GPRESSAVG: 5123000 -19.4793 10.227 25.6086 9.81191 10.7679 -44.0273 25.1601 -43.995 5.43572 TIMING: 5123000 CPU: 13477.1, 0.00257672/step Wall: 13477.1, 0.00257672/step, 3.49074 hours remaining, 211.832031 MB of memory in use. ENERGY: 5123000 640.6548 1858.4316 1835.0559 111.1508 -212919.9533 17962.4942 0.0000 0.0000 34557.6391 -155954.5269 299.1681 -190512.1660 -155860.1895 298.6752 -116.6512 -84.7252 561032.2333 -1.0545 -1.0919 PRESSURE: 5124000 -105.769 -59.6931 0.372561 -59.693 -325.102 -75.8696 0.371406 -75.8702 -226.671 GPRESSURE: 5124000 -70.3443 -97.3095 -90.793 -87.2077 -298.681 -112.095 16.8909 -50.5235 -194.106 PRESSAVG: 5124000 24.3433 8.03833 -29.7327 8.03833 6.06858 -11.6368 -29.7328 -11.6368 -25.8863 GPRESSAVG: 5124000 24.3345 7.68835 -29.586 8.33815 5.93039 -11.7207 -29.7804 -11.7726 -26.0255 TIMING: 5124000 CPU: 13479.7, 0.00258112/step Wall: 13479.7, 0.00258112/step, 3.49599 hours remaining, 211.832031 MB of memory in use. ENERGY: 5124000 637.3543 1915.3667 1812.4840 104.0037 -213358.7202 18121.2954 0.0000 0.0000 34447.2099 -156321.0062 298.2121 -190768.2161 -156221.0266 297.4520 -219.1810 -187.7106 562579.8161 1.5085 1.4131 LDB: ============= START OF LOAD BALANCING ============== 13483.9 LDB: ============== END OF LOAD BALANCING =============== 13483.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13483.9 LDB: ============= START OF LOAD BALANCING ============== 13484.1 LDB: Largest compute 5797 load 0.025013 is 20.8% of average load 0.120246 LDB: Average compute 0.001359 is 1.1% of average load 0.120246 LDB: TIME 13484.1 LOAD: AVG 0.120246 MAX 0.165415 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.738 MB LDB: TIME 13484.1 LOAD: AVG 0.120246 MAX 0.165415 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: TIME 13484.1 LOAD: AVG 0.120246 MAX 0.165415 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13484.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13484.1 PRESSURE: 5125000 -227.185 -75.437 92.9862 -75.4365 -159.497 -19.8393 92.9851 -19.8392 11.0777 GPRESSURE: 5125000 -172.009 -100.531 133.738 -101.09 -101.611 31.2356 45.82 -12.6966 12.4476 PRESSAVG: 5125000 8.14289 -8.9064 -19.6364 -8.90637 22.8033 -1.14395 -19.6364 -1.14395 -15.6714 GPRESSAVG: 5125000 8.01772 -8.70524 -19.6017 -9.33411 23.1636 -1.03236 -19.8067 -1.37937 -15.904 TIMING: 5125000 CPU: 13482.3, 0.00259481/step Wall: 13482.3, 0.00259481/step, 3.51381 hours remaining, 210.863281 MB of memory in use. ENERGY: 5125000 639.5111 1910.8529 1860.2761 112.3688 -213022.8073 18018.6522 0.0000 0.0000 34633.2389 -155847.9073 299.8226 -190481.1462 -155749.9442 298.4516 -125.2017 -87.0575 562649.7938 5.0916 5.0924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5125000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5125000 WRITING COORDINATES TO RESTART FILE AT STEP 5125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5126000 43.7603 50.8627 78.8055 50.8622 -102.696 183.169 78.8061 183.169 64.5441 GPRESSURE: 5126000 40.8418 80.0273 -16.4097 -23.1365 -73.7913 171.334 41.9658 204.37 125.43 PRESSAVG: 5126000 10.0045 1.77228 -11.97 1.77229 5.49045 3.38485 -11.97 3.38484 -13.6063 GPRESSAVG: 5126000 9.94456 1.73831 -11.9223 1.97828 5.54581 3.29406 -11.8693 3.28869 -13.4753 TIMING: 5126000 CPU: 13485, 0.00264997/step Wall: 13485, 0.00264997/step, 3.58777 hours remaining, 211.066406 MB of memory in use. ENERGY: 5126000 658.1147 1824.4038 1857.3618 100.5603 -213588.3097 18416.9480 0.0000 0.0000 34576.7328 -156154.1883 299.3334 -190730.9211 -156061.0656 298.8609 1.8693 30.8269 561432.0987 0.6295 0.6717 PRESSURE: 5127000 -9.48217 185.061 -18.7163 185.061 -193.897 151.404 -18.7167 151.405 -150.816 GPRESSURE: 5127000 -12.9086 140.688 -12.1283 174.915 -79.1768 26.9285 -66.8575 172.942 -164.655 PRESSAVG: 5127000 37.5242 -5.86497 9.57618 -5.86496 -31.7198 -24.0757 9.57616 -24.0756 -2.03745 GPRESSAVG: 5127000 37.3806 -5.76828 9.70372 -6.19802 -31.6807 -24.1449 9.95059 -24.3659 -2.0289 TIMING: 5127000 CPU: 13487.6, 0.00258733/step Wall: 13487.6, 0.00258733/step, 3.50224 hours remaining, 211.066406 MB of memory in use. ENERGY: 5127000 633.0514 1905.3927 1847.9195 114.8524 -212861.9768 18122.8871 0.0000 0.0000 34127.5957 -156110.2780 295.4452 -190237.8737 -156017.7826 297.8302 -118.0651 -85.5802 562739.8720 1.2557 1.2237 PRESSURE: 5128000 79.6159 -70.3474 -103.992 -70.3472 27.0403 60.6765 -103.991 60.676 85.8147 GPRESSURE: 5128000 167.226 -29.3125 -113.726 -123.138 56.7628 77.3045 -25.2924 -6.43289 66.389 PRESSAVG: 5128000 21.7563 11.9676 19.2747 11.9676 -0.113232 -12.5985 19.2747 -12.5986 -7.48811 GPRESSAVG: 5128000 22.0215 11.7116 19.2791 12.5034 -0.291353 -12.479 19.4104 -12.4009 -7.4223 TIMING: 5128000 CPU: 13490.2, 0.00260315/step Wall: 13490.2, 0.00260315/step, 3.52293 hours remaining, 211.066406 MB of memory in use. ENERGY: 5128000 637.5917 1861.5084 1820.1688 116.0429 -213118.6176 18245.6625 0.0000 0.0000 34599.9141 -155837.7292 299.5341 -190437.6433 -155736.9769 298.6400 64.1570 96.7927 560566.0692 4.7183 4.7693 LDB: ============= START OF LOAD BALANCING ============== 13494.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13494.3 LDB: =============== DONE WITH MIGRATION ================ 13494.3 LDB: ============= START OF LOAD BALANCING ============== 13494.6 LDB: Largest compute 5797 load 0.024758 is 20.6% of average load 0.120275 LDB: Average compute 0.001369 is 1.1% of average load 0.120275 LDB: TIME 13494.6 LOAD: AVG 0.120275 MAX 0.164878 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.863 MB LDB: TIME 13494.6 LOAD: AVG 0.120275 MAX 0.164878 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 13494.6 LOAD: AVG 0.120275 MAX 0.164878 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: ============== END OF LOAD BALANCING =============== 13494.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13494.6 PRESSURE: 5129000 7.43776 -61.4003 -66.3121 -61.4011 -155.269 4.30511 -66.3124 4.30406 -105.635 GPRESSURE: 5129000 63.8624 -126.178 -47.4292 49.5635 -125.249 63.6957 -76.5842 -8.66992 -101.237 PRESSAVG: 5129000 9.06437 6.79966 -14.3232 6.79963 -19.1752 5.80305 -14.3232 5.80309 2.78557 GPRESSAVG: 5129000 9.11986 7.07306 -13.9097 6.6609 -19.15 5.86698 -14.3004 5.6613 2.68336 TIMING: 5129000 CPU: 13492.8, 0.00260338/step Wall: 13492.8, 0.00260338/step, 3.52252 hours remaining, 212.667969 MB of memory in use. ENERGY: 5129000 635.0539 1941.9246 1847.5773 101.5953 -212725.0093 18266.9700 0.0000 0.0000 34690.2961 -155241.5921 300.3166 -189931.8882 -155137.0404 299.4359 -84.4887 -54.2077 563633.3872 -2.4418 -2.4489 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5130000 WRITING COORDINATES TO RESTART FILE AT STEP 5130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5130000 201.677 44.9528 33.2985 44.9526 -31.2943 -6.91175 33.2971 -6.91121 -51.9882 GPRESSURE: 5130000 201.882 32.7205 52.2841 146.713 11.9192 -18.3419 49.0418 -50.7047 2.06685 PRESSAVG: 5130000 35.9451 -19.0151 -3.33796 -19.0151 -27.6395 1.41829 -3.33794 1.41829 0.0431703 GPRESSAVG: 5130000 35.9949 -18.6337 -3.84328 -18.7719 -27.7977 1.60988 -3.02935 1.45083 0.186618 TIMING: 5130000 CPU: 13495.4, 0.00261987/step Wall: 13495.4, 0.00261987/step, 3.5441 hours remaining, 212.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5130000 675.5866 1929.0161 1824.1868 109.3410 -212866.0709 18220.4549 0.0000 0.0000 34786.9191 -155320.5664 301.1530 -190107.4855 -155233.2641 300.3946 39.4649 71.9560 562458.0606 2.7829 2.7946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5130000 PRESSURE: 5131000 -10.0442 55.9645 -26.0627 55.9642 -46.9344 93.9935 -26.0629 93.9924 -225.306 GPRESSURE: 5131000 59.7933 64.5669 -37.0074 73.66 -98.822 70.8393 -33.0477 154.248 -151.708 PRESSAVG: 5131000 -27.0022 -5.4872 -7.82638 -5.48721 -5.44649 -0.619756 -7.82638 -0.619816 43.3646 GPRESSAVG: 5131000 -26.9747 -5.60367 -7.2886 -5.90103 -5.27041 -1.1259 -8.4875 -0.365768 43.1963 TIMING: 5131000 CPU: 13498, 0.00257733/step Wall: 13498, 0.00257733/step, 3.48584 hours remaining, 212.871094 MB of memory in use. ENERGY: 5131000 591.7678 1898.6270 1881.6723 99.3727 -212859.7510 17983.8934 0.0000 0.0000 34722.2100 -155682.2078 300.5928 -190404.4178 -155578.8811 299.8621 -94.0948 -63.5789 562007.2417 3.6387 3.6504 PRESSURE: 5132000 -169.274 -122.403 -6.9795 -122.404 -155.245 -102.193 -6.97977 -102.194 -17.7018 GPRESSURE: 5132000 -167.753 -110.186 40.5879 -50.0595 -107.369 -32.894 -62.4252 -105.999 26.4444 PRESSAVG: 5132000 14.9853 -34.4191 -28.7377 -34.4191 -15.2579 -21.2204 -28.7377 -21.2204 0.36139 GPRESSAVG: 5132000 14.8387 -34.5098 -29.0312 -34.2403 -15.3368 -20.8958 -28.6281 -21.2762 0.477902 TIMING: 5132000 CPU: 13500.5, 0.0025847/step Wall: 13500.5, 0.0025847/step, 3.49509 hours remaining, 212.871094 MB of memory in use. ENERGY: 5132000 634.0737 1911.0869 1860.4971 119.6719 -212508.7271 17938.6288 0.0000 0.0000 34517.9068 -155526.8620 298.8242 -190044.7687 -155434.5700 299.5797 -114.0736 -82.8925 562677.3207 0.0296 -0.0067 LDB: ============= START OF LOAD BALANCING ============== 13504.7 LDB: ============== END OF LOAD BALANCING =============== 13504.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13504.7 LDB: ============= START OF LOAD BALANCING ============== 13505 LDB: Largest compute 5797 load 0.023527 is 19.6% of average load 0.120241 LDB: Average compute 0.001363 is 1.1% of average load 0.120241 LDB: TIME 13505 LOAD: AVG 0.120241 MAX 0.165542 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.973 MB LDB: TIME 13505 LOAD: AVG 0.120241 MAX 0.165542 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 13505 LOAD: AVG 0.120241 MAX 0.165542 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13505 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13505 PRESSURE: 5133000 -159.372 -14.8 -120.799 -14.8002 -163.082 -51.0356 -120.799 -51.036 -85.4393 GPRESSURE: 5133000 -167.213 46.5024 -121.918 -80.6164 -93.7601 -70.0964 -62.4772 11.3001 -39.3194 PRESSAVG: 5133000 -6.9255 -32.9963 -2.07555 -32.9963 4.31289 6.78078 -2.07551 6.78079 21.4339 GPRESSAVG: 5133000 -6.83856 -32.9492 -1.88382 -33.1753 4.37613 6.52835 -2.14691 6.57424 21.5316 TIMING: 5133000 CPU: 13503.2, 0.00260538/step Wall: 13503.2, 0.00260538/step, 3.52233 hours remaining, 210.546875 MB of memory in use. ENERGY: 5133000 635.0117 1907.7127 1846.8688 113.5664 -212708.9526 18167.3456 0.0000 0.0000 34476.5554 -155561.8920 298.4662 -190038.4474 -155474.6467 299.4797 -135.9645 -100.0975 562567.4948 6.2738 6.3564 PRESSURE: 5134000 24.9677 -71.4369 20.2023 -71.4363 -247.209 78.1116 20.2017 78.1111 -116.372 GPRESSURE: 5134000 46.276 -83.6642 68.9731 -69.3867 -229.169 149.981 35.5191 57.4981 -60.8998 PRESSAVG: 5134000 20.1286 -5.30365 -29.9865 -5.3037 24.2888 8.72894 -29.9865 8.72891 -38.6916 GPRESSAVG: 5134000 20.3628 -5.47096 -29.9021 -5.3487 24.2233 9.06117 -29.7961 8.6038 -38.7817 TIMING: 5134000 CPU: 13505.7, 0.00258915/step Wall: 13505.7, 0.00258915/step, 3.49966 hours remaining, 210.746094 MB of memory in use. ENERGY: 5134000 649.6299 1872.0211 1871.4983 114.3150 -213062.0652 18188.3690 0.0000 0.0000 34417.8249 -155948.4070 297.9578 -190366.2319 -155852.5185 298.9755 -112.8711 -81.2643 563344.2258 1.9086 1.9348 PRESSURE: 5135000 -167.738 -42.9928 -27.2182 -42.9933 68.4525 73.077 -27.2175 73.0755 166.051 GPRESSURE: 5135000 -110.649 35.4132 5.74054 -60.9358 88.093 70.603 -0.57869 11.7071 184.581 PRESSAVG: 5135000 -10.4879 -22.4974 7.89948 -22.4974 -37.194 7.73747 7.89948 7.73751 34.4013 GPRESSAVG: 5135000 -10.605 -22.5073 7.41296 -22.3862 -37.1872 7.8029 8.08772 7.59962 34.3799 TIMING: 5135000 CPU: 13508.3, 0.00258091/step Wall: 13508.3, 0.00258091/step, 3.48781 hours remaining, 210.746094 MB of memory in use. ENERGY: 5135000 618.8086 1920.0483 1819.9903 114.0954 -213068.7771 18026.9940 0.0000 0.0000 34518.2151 -156050.6255 298.8268 -190568.8406 -155959.2529 298.5758 22.2552 54.0082 560693.2475 -4.4269 -4.4708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5135000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5135000 WRITING COORDINATES TO RESTART FILE AT STEP 5135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5136000 88.7493 55.0515 145.742 55.0519 -131.516 56.9098 145.742 56.9087 7.85932 GPRESSURE: 5136000 155.607 39.2081 77.3345 82.3595 -117.245 -24.7014 106.574 39.366 33.1378 PRESSAVG: 5136000 21.8727 12.4657 -7.53249 12.4657 -22.7523 0.0989594 -7.53246 0.0988969 -8.86169 GPRESSAVG: 5136000 21.8773 12.3897 -7.42531 12.1903 -22.8028 -0.0506105 -7.64465 0.625155 -8.7852 TIMING: 5136000 CPU: 13510.9, 0.0026044/step Wall: 13510.9, 0.0026044/step, 3.51883 hours remaining, 210.871094 MB of memory in use. ENERGY: 5136000 623.3553 1887.4693 1830.9723 94.0382 -213035.7610 18106.2794 0.0000 0.0000 34530.0594 -155963.5872 298.9294 -190493.6466 -155871.9633 298.5760 -11.6357 23.8331 561969.3632 -3.2471 -3.2369 LDB: ============= START OF LOAD BALANCING ============== 13515.1 LDB: ============== END OF LOAD BALANCING =============== 13515.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13515.1 LDB: ============= START OF LOAD BALANCING ============== 13515.3 LDB: Largest compute 5797 load 0.026534 is 22.1% of average load 0.120275 LDB: Average compute 0.001365 is 1.1% of average load 0.120275 LDB: TIME 13515.3 LOAD: AVG 0.120275 MAX 0.166181 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 13515.3 LOAD: AVG 0.120275 MAX 0.166181 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: TIME 13515.3 LOAD: AVG 0.120275 MAX 0.166181 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: ============== END OF LOAD BALANCING =============== 13515.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13515.3 PRESSURE: 5137000 105.561 -174.719 174.818 -174.718 165.203 -3.30748 174.817 -3.30686 298.809 GPRESSURE: 5137000 109.768 -155.282 30.7166 -171.843 198.13 -53.744 225.702 -59.5005 355.273 PRESSAVG: 5137000 -2.80707 -21.9255 -20.8534 -21.9255 24.1556 -10.3186 -20.8534 -10.3186 -7.75784 GPRESSAVG: 5137000 -2.56826 -21.3449 -20.7822 -21.9267 24.1389 -10.4905 -20.6051 -10.7154 -7.84524 TIMING: 5137000 CPU: 13513.5, 0.00261106/step Wall: 13513.5, 0.00261106/step, 3.52711 hours remaining, 211.714844 MB of memory in use. ENERGY: 5137000 629.1767 1909.1049 1843.1372 110.5701 -212919.9574 18373.1643 0.0000 0.0000 34596.7404 -155458.0638 299.5066 -190054.8042 -155358.0902 299.2920 189.8575 221.0569 561217.8100 4.5302 4.5751 PRESSURE: 5138000 -206.388 -42.0838 184.469 -42.0822 224.299 67.5963 184.468 67.5958 -13.3823 GPRESSURE: 5138000 -156.506 -77.468 233.911 70.5281 255.081 34.2531 219.741 74.7531 -1.79903 PRESSAVG: 5138000 12.6916 22.1111 33.6909 22.1111 1.3114 24.822 33.6909 24.822 -19.8292 GPRESSAVG: 5138000 12.784 21.9069 33.5327 22.5198 1.39174 25.1871 33.3779 24.8646 -20.0235 TIMING: 5138000 CPU: 13516.1, 0.00259481/step Wall: 13516.1, 0.00259481/step, 3.50444 hours remaining, 211.714844 MB of memory in use. ENERGY: 5138000 676.4112 1839.1734 1828.8929 115.9725 -212701.4935 18242.0115 0.0000 0.0000 34497.3981 -155501.6338 298.6466 -189999.0319 -155410.1957 299.5460 1.5095 32.2586 562651.1080 -1.9421 -1.9493 PRESSURE: 5139000 217.855 5.02006 -12.1551 5.01932 187.163 -176.019 -12.1552 -176.02 305.965 GPRESSURE: 5139000 201.427 43.8935 71.4981 -27.0828 248.273 -128.715 32.1728 -182.2 353.212 PRESSAVG: 5139000 -20.3284 -4.60027 18.768 -4.60026 21.7083 -7.2051 18.768 -7.20509 9.78497 GPRESSAVG: 5139000 -20.6011 -4.37043 18.8652 -4.91111 21.5349 -7.85332 19.0973 -7.27516 9.99358 TIMING: 5139000 CPU: 13518.7, 0.0025923/step Wall: 13518.7, 0.0025923/step, 3.50032 hours remaining, 211.714844 MB of memory in use. ENERGY: 5139000 645.2207 1915.0989 1828.9678 97.2811 -213550.0775 18567.9089 0.0000 0.0000 34619.0241 -155876.5760 299.6996 -190495.6001 -155786.2393 299.5166 236.9941 267.6373 560285.0162 3.7216 3.6425 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5140000 WRITING COORDINATES TO RESTART FILE AT STEP 5140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5140000 -129.714 89.4825 37.7109 89.4818 54.9749 -69.6246 37.7108 -69.6251 -123.053 GPRESSURE: 5140000 -94.0788 65.0451 54.3828 5.94311 56.4521 -102.095 -64.4426 -51.6533 -62.8295 PRESSAVG: 5140000 13.2444 -4.27503 4.95817 -4.275 -22.3379 -6.90899 4.95819 -6.90898 11.6849 GPRESSAVG: 5140000 13.2031 -4.04234 5.44901 -4.19343 -22.5314 -6.86973 4.28559 -6.72008 11.7266 TIMING: 5140000 CPU: 13521.4, 0.00263011/step Wall: 13521.4, 0.00263011/step, 3.55065 hours remaining, 211.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5140000 616.1322 1884.3017 1819.5827 99.4709 -213013.5255 17975.8117 0.0000 0.0000 34503.7077 -156114.5185 298.7012 -190618.2262 -156017.7666 298.5895 -65.9309 -33.4854 560974.3469 0.8638 0.7994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5140000 WRITING VELOCITIES TO RESTART FILE AT STEP 5140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13525.5 LDB: ============== END OF LOAD BALANCING =============== 13525.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13525.5 LDB: ============= START OF LOAD BALANCING ============== 13525.8 LDB: Largest compute 5797 load 0.026401 is 21.9% of average load 0.120357 LDB: Average compute 0.001365 is 1.1% of average load 0.120357 LDB: TIME 13525.8 LOAD: AVG 0.120357 MAX 0.165976 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 13525.8 LOAD: AVG 0.120357 MAX 0.165976 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.32 MB LDB: TIME 13525.8 LOAD: AVG 0.120357 MAX 0.165976 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.32 MB LDB: ============== END OF LOAD BALANCING =============== 13525.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13525.8 PRESSURE: 5141000 -23.7653 -0.18176 -37.8838 -0.181185 -90.7943 97.1907 -37.884 97.1904 -137.73 GPRESSURE: 5141000 -24.9959 -4.66442 84.3143 35.8239 -3.34314 63.8594 -41.5285 118.528 -119.38 PRESSAVG: 5141000 -5.73536 18.8333 46.507 18.8333 9.03877 12.4808 46.507 12.4808 18.4782 GPRESSAVG: 5141000 -5.7166 18.2835 45.903 18.7019 9.54249 12.7087 47.0599 12.3252 17.9151 TIMING: 5141000 CPU: 13524, 0.00261138/step Wall: 13524, 0.00261138/step, 3.52464 hours remaining, 211.781250 MB of memory in use. ENERGY: 5141000 655.9402 1906.5281 1840.2275 114.4434 -212725.2707 18011.2054 0.0000 0.0000 34411.0961 -155785.8300 297.8995 -190196.9261 -155688.5660 298.6483 -84.0967 -49.2398 561357.8536 7.2605 7.2470 PRESSURE: 5142000 -193.333 18.0375 20.3552 18.0371 -294.016 -246.267 20.3549 -246.267 -93.9743 GPRESSURE: 5142000 -151.554 37.5151 29.5103 -14.5643 -229.851 -200.224 -6.77685 -229.127 -101.181 PRESSAVG: 5142000 -1.32906 -25.8173 11.9493 -25.8173 -9.56867 -11.3754 11.9493 -11.3753 24.6519 GPRESSAVG: 5142000 -1.39847 -25.617 12.2732 -25.6382 -9.78788 -10.9769 11.7902 -11.6795 24.9548 TIMING: 5142000 CPU: 13526.6, 0.00258607/step Wall: 13526.6, 0.00258607/step, 3.48975 hours remaining, 211.984375 MB of memory in use. ENERGY: 5142000 631.1037 1911.0840 1828.7015 110.8785 -212359.6921 17895.6069 0.0000 0.0000 34342.5519 -155639.7657 297.3061 -189982.3176 -155543.3281 299.0559 -193.7745 -160.8618 563620.2689 4.5847 4.5895 PRESSURE: 5143000 75.1874 -65.4478 94.9064 -65.4471 433.176 -96.0347 94.9067 -96.0342 228.876 GPRESSURE: 5143000 132.933 -67.1331 110.364 -29.9347 439.099 -98.1234 47.7105 -55.527 263.531 PRESSAVG: 5143000 11.9586 -4.22364 -2.89373 -4.22365 -10.592 9.1165 -2.89373 9.11649 -5.29305 GPRESSAVG: 5143000 12.2856 -3.93824 -2.60831 -4.4943 -10.4011 8.91225 -2.82756 9.70982 -5.53146 TIMING: 5143000 CPU: 13529.2, 0.00259736/step Wall: 13529.2, 0.00259736/step, 3.50428 hours remaining, 211.984375 MB of memory in use. ENERGY: 5143000 640.1822 1959.4882 1854.6201 125.3888 -213668.2107 18622.8507 0.0000 0.0000 34536.6645 -155929.0162 298.9866 -190465.6807 -155827.4576 299.2062 245.7463 278.5209 559698.5344 -1.3088 -1.2156 PRESSURE: 5144000 -124.912 18.0853 80.7027 18.0862 -17.627 49.1807 80.7022 49.1804 100.461 GPRESSURE: 5144000 -74.0431 48.9456 39.4419 -33.8581 -11.8358 72.2733 122.177 -108.979 136.423 PRESSAVG: 5144000 -34.7 24.6568 -10.9125 24.6569 -1.78049 -4.23628 -10.9125 -4.23632 50.4939 GPRESSAVG: 5144000 -34.855 24.7783 -11.2596 24.8921 -1.59061 -4.5875 -10.8868 -4.5602 50.4461 TIMING: 5144000 CPU: 13531.7, 0.00257924/step Wall: 13531.7, 0.00257924/step, 3.4791 hours remaining, 211.984375 MB of memory in use. ENERGY: 5144000 664.1302 1879.8439 1863.9252 104.0600 -212579.0668 18008.8279 0.0000 0.0000 34350.1825 -155708.0970 297.3722 -190058.2796 -155613.5294 298.6427 -14.0261 16.8481 562479.4152 4.6711 4.6668 LDB: ============= START OF LOAD BALANCING ============== 13535.9 LDB: ============== END OF LOAD BALANCING =============== 13535.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13535.9 LDB: ============= START OF LOAD BALANCING ============== 13536.1 LDB: Largest compute 5797 load 0.025238 is 21.0% of average load 0.120311 LDB: Average compute 0.001365 is 1.1% of average load 0.120311 LDB: TIME 13536.1 LOAD: AVG 0.120311 MAX 0.16331 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 13536.1 LOAD: AVG 0.120311 MAX 0.16331 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: TIME 13536.1 LOAD: AVG 0.120311 MAX 0.16331 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13536.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13536.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5145000 WRITING COORDINATES TO RESTART FILE AT STEP 5145000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5145000 -226.715 93.8099 40.6131 93.8099 -38.6745 64.0782 40.6137 64.0781 53.924 GPRESSURE: 5145000 -200.252 95.9229 75.7279 41.3333 53.4838 93.4253 10.0712 24.7001 36.0481 PRESSAVG: 5145000 14.7773 20.6016 -12.1752 20.6017 41.1432 -27.3096 -12.1752 -27.3095 -32.3373 GPRESSAVG: 5145000 15.0828 20.4407 -12.0985 20.5452 40.9899 -27.5588 -12.2629 -27.0875 -32.4227 TIMING: 5145000 CPU: 13534.3, 0.00261663/step Wall: 13534.3, 0.00261663/step, 3.52881 hours remaining, 212.242188 MB of memory in use. ENERGY: 5145000 649.6865 1806.3708 1840.8577 97.0561 -213098.9375 18159.5939 0.0000 0.0000 34706.3615 -155839.0112 300.4556 -190545.3727 -155744.4731 299.2977 -70.4885 -36.9068 561351.5850 7.8611 7.8833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5145000 WRITING VELOCITIES TO RESTART FILE AT STEP 5145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5146000 102.049 194.609 116.21 194.609 -48.6139 -4.76033 116.21 -4.76124 332.573 GPRESSURE: 5146000 173.754 85.3856 120.538 197.678 -18.4708 -46.8061 49.6904 17.7108 332.713 PRESSAVG: 5146000 -1.0716 22.1055 42.3576 22.1055 -21.0152 1.20706 42.3576 1.20704 28.7765 GPRESSAVG: 5146000 -1.17789 21.8867 42.334 22.1856 -20.8778 1.35561 42.7843 0.941061 28.6297 TIMING: 5146000 CPU: 13536.9, 0.00258737/step Wall: 13536.9, 0.00258737/step, 3.48864 hours remaining, 212.242188 MB of memory in use. ENERGY: 5146000 604.9273 1857.5040 1813.0028 113.5114 -213360.1298 18399.5766 0.0000 0.0000 34685.4209 -155886.1868 300.2744 -190571.6077 -155788.6713 298.8362 128.6692 162.6652 560640.5188 2.2299 2.1913 PRESSURE: 5147000 -147.275 -23.6757 -8.82239 -23.6758 -139.281 -7.24947 -8.82251 -7.25018 -190.199 GPRESSURE: 5147000 -157.886 -5.72643 9.88558 -9.78386 -62.8358 60.5819 64.601 -83.3867 -160.806 PRESSAVG: 5147000 -28.62 -5.61355 -33.5859 -5.61345 -0.516187 12.2641 -33.5859 12.2641 28.8699 GPRESSAVG: 5147000 -28.841 -5.60544 -33.1159 -5.51391 -0.586648 12.1089 -33.8077 12.4001 29.3536 TIMING: 5147000 CPU: 13539.5, 0.00257625/step Wall: 13539.5, 0.00257625/step, 3.47293 hours remaining, 212.242188 MB of memory in use. ENERGY: 5147000 599.6895 1946.4082 1860.4311 96.9498 -212551.1473 17968.7730 0.0000 0.0000 34437.5381 -155641.3577 298.1284 -190078.8958 -155545.2810 299.2305 -158.9186 -127.1757 562624.5662 -0.0888 -0.0247 PRESSURE: 5148000 -167.393 64.6026 14.8835 64.6017 52.4583 111.235 14.8837 111.234 58.6314 GPRESSURE: 5148000 -192.309 1.69594 1.50691 58.6874 115.177 133.286 35.7308 104.153 110.044 PRESSAVG: 5148000 24.2668 -21.2364 -5.08733 -21.2364 17.4558 16.3338 -5.08736 16.3338 -52.5269 GPRESSAVG: 5148000 24.5189 -21.2181 -5.34378 -21.2902 17.1154 16.6073 -5.53201 16.0038 -52.5842 TIMING: 5148000 CPU: 13542.1, 0.00258323/step Wall: 13542.1, 0.00258323/step, 3.48162 hours remaining, 212.242188 MB of memory in use. ENERGY: 5148000 627.0074 1826.4416 1836.9337 113.9834 -212662.0432 18129.7342 0.0000 0.0000 34502.6595 -155625.2836 298.6922 -190127.9430 -155531.7395 298.8498 -18.7679 10.9709 563342.4448 -3.6015 -3.6500 LDB: ============= START OF LOAD BALANCING ============== 13546.2 LDB: ============== END OF LOAD BALANCING =============== 13546.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13546.2 LDB: ============= START OF LOAD BALANCING ============== 13546.5 LDB: Largest compute 5797 load 0.024394 is 20.3% of average load 0.120306 LDB: Average compute 0.001362 is 1.1% of average load 0.120306 LDB: TIME 13546.5 LOAD: AVG 0.120306 MAX 0.165036 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 13546.5 LOAD: AVG 0.120306 MAX 0.165036 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 13546.5 LOAD: AVG 0.120306 MAX 0.165036 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13546.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13546.5 PRESSURE: 5149000 132.23 -134.527 -57.1251 -134.527 153.11 -99.4282 -57.1253 -99.4299 -97.8631 GPRESSURE: 5149000 181.999 -137.166 -143.178 -187.982 165.784 -70.0546 -53.5056 -94.0852 -62.5223 PRESSAVG: 5149000 3.50055 -21.1782 25.2143 -21.1782 9.83669 21.4546 25.2143 21.4547 -10.9671 GPRESSAVG: 5149000 3.52842 -21.0116 25.5567 -21.5507 10.1288 21.8904 25.1665 21.4517 -11.0311 TIMING: 5149000 CPU: 13544.7, 0.0026067/step Wall: 13544.7, 0.0026067/step, 3.51253 hours remaining, 211.269531 MB of memory in use. ENERGY: 5149000 646.4648 1875.9818 1835.4798 103.6852 -212877.4059 18386.1303 0.0000 0.0000 34497.7647 -155531.8994 298.6498 -190029.6642 -155440.1248 299.2745 62.4925 95.0868 563403.4768 0.7901 0.8754 PRESSURE: 5150000 0.907372 178.561 -87.7942 178.56 -202.341 -59.8778 -87.7935 -59.8784 83.9592 GPRESSURE: 5150000 22.4815 224.819 -30.5404 170.564 -182.535 -99.2024 -50.7161 -7.34264 139.351 PRESSAVG: 5150000 23.682 -24.5956 -12.0176 -24.5956 4.72389 -17.733 -12.0176 -17.733 -14.3547 GPRESSAVG: 5150000 23.4134 -24.5994 -12.1515 -24.6557 4.90443 -18.0223 -11.885 -17.5857 -14.3337 TIMING: 5150000 CPU: 13547.3, 0.00258453/step Wall: 13547.3, 0.00258453/step, 3.48194 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5150000 677.5271 1857.8812 1851.8584 106.8006 -213178.5863 18390.8769 0.0000 0.0000 34737.6002 -155556.0419 300.7261 -190293.6421 -155464.3768 299.2921 -39.1581 -6.9006 563908.1399 4.6837 4.6614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5150000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5150000 WRITING COORDINATES TO RESTART FILE AT STEP 5150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5151000 184.474 -126.61 -7.61097 -126.611 264.105 105.289 -7.61063 105.29 77.6849 GPRESSURE: 5151000 264.45 -134.135 -7.83934 -174.658 296.149 83.0226 -34.4019 179.104 73.0583 PRESSAVG: 5151000 22.0199 -5.18391 -15.7223 -5.18393 -22.6129 11.028 -15.7223 11.028 -1.64159 GPRESSAVG: 5151000 22.4291 -5.28384 -15.6048 -4.56445 -22.9318 10.5318 -15.5008 11.0615 -1.67115 TIMING: 5151000 CPU: 13549.9, 0.00260402/step Wall: 13549.9, 0.00260402/step, 3.50748 hours remaining, 211.527344 MB of memory in use. ENERGY: 5151000 633.5415 1835.4933 1824.6570 106.0591 -212972.9039 18356.0902 0.0000 0.0000 34560.2353 -155656.8275 299.1906 -190217.0628 -155566.5210 299.2243 175.4213 211.2192 560527.7982 -0.7449 -0.7246 PRESSURE: 5152000 131.221 -121.811 -84.4141 -121.811 118.384 7.65371 -84.4137 7.65341 215.378 GPRESSURE: 5152000 175.264 -30.0865 11.7034 -187.986 143.187 -30.0888 -166.749 -25.2018 236.826 PRESSAVG: 5152000 -0.633898 -11.7155 -8.64072 -11.7156 -15.8016 20.0821 -8.64072 20.0821 20.6855 GPRESSAVG: 5152000 -0.886312 -11.7926 -8.60317 -12.0283 -15.5121 20.5377 -8.73152 20.0169 20.5613 TIMING: 5152000 CPU: 13552.5, 0.00258864/step Wall: 13552.5, 0.00258864/step, 3.48604 hours remaining, 211.527344 MB of memory in use. ENERGY: 5152000 637.6669 1935.4696 1848.1625 98.7856 -213304.6962 18382.1778 0.0000 0.0000 34589.7297 -155812.7042 299.4459 -190402.4339 -155714.7286 298.6883 154.9944 185.0924 563586.0497 1.4167 1.3876 LDB: ============= START OF LOAD BALANCING ============== 13556.6 LDB: ============== END OF LOAD BALANCING =============== 13556.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13556.6 LDB: ============= START OF LOAD BALANCING ============== 13556.9 LDB: Largest compute 5797 load 0.025434 is 21.1% of average load 0.120345 LDB: Average compute 0.001364 is 1.1% of average load 0.120345 LDB: TIME 13556.9 LOAD: AVG 0.120345 MAX 0.165505 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 13556.9 LOAD: AVG 0.120345 MAX 0.165505 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 13556.9 LOAD: AVG 0.120345 MAX 0.165505 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13556.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13556.9 PRESSURE: 5153000 42.0244 -52.4365 -108.179 -52.4372 -105.869 71.853 -108.178 71.8531 -69.4604 GPRESSURE: 5153000 58.139 5.6131 -115.754 -101.009 -65.0842 56.3691 -131.179 78.4281 -23.4353 PRESSAVG: 5153000 18.3238 -6.0192 8.75218 -6.01924 6.11481 6.20858 8.75218 6.20855 -10.4699 GPRESSAVG: 5153000 18.3094 -5.8652 9.00086 -6.02624 5.8148 6.47936 8.58631 6.01122 -10.243 TIMING: 5153000 CPU: 13555.1, 0.00259906/step Wall: 13555.1, 0.00259906/step, 3.49934 hours remaining, 212.039062 MB of memory in use. ENERGY: 5153000 627.8803 1777.8185 1860.9966 102.9849 -213164.5979 18154.9161 0.0000 0.0000 34629.8996 -156010.1019 299.7937 -190640.0014 -155909.7110 299.1966 -44.4350 -10.1268 561644.8128 4.6562 4.6271 PRESSURE: 5154000 -277.255 -142.207 -59.8342 -142.207 -93.4663 67.962 -59.8337 67.9608 99.1888 GPRESSURE: 5154000 -193.461 -170.593 -25.1768 -118.551 -93.0236 117.818 -96.097 76.1134 107.945 PRESSAVG: 5154000 -55.2976 4.48211 1.86749 4.48212 11.2346 21.4564 1.86744 21.4563 53.5352 GPRESSAVG: 5154000 -55.1995 4.54407 1.8136 4.44389 11.3859 21.147 2.21351 21.5249 53.264 TIMING: 5154000 CPU: 13557.7, 0.00258045/step Wall: 13557.7, 0.00258045/step, 3.47357 hours remaining, 212.109375 MB of memory in use. ENERGY: 5154000 585.5613 1880.7927 1851.5381 110.8706 -212575.6713 17925.5732 0.0000 0.0000 34686.0678 -155535.2676 300.2800 -190221.3354 -155446.6062 298.8566 -90.5107 -59.5133 563057.6595 3.1574 3.1501 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5155000 WRITING COORDINATES TO RESTART FILE AT STEP 5155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5155000 78.0119 94.1086 -28.8003 94.1091 -190.226 -70.4388 -28.8006 -70.4381 -112.909 GPRESSURE: 5155000 85.5699 74.7374 -20.9206 81.3092 -182.372 -56.753 -60.3764 -67.0918 -29.2942 PRESSAVG: 5155000 24.3062 -0.856861 -9.98297 -0.85684 -31.0354 4.19882 -9.98298 4.19882 14.2972 GPRESSAVG: 5155000 24.2298 -1.40631 -9.95735 -0.878828 -31.0171 4.49095 -9.8238 4.23868 14.7146 TIMING: 5155000 CPU: 13560.3, 0.00266148/step Wall: 13560.3, 0.00266148/step, 3.58191 hours remaining, 212.234375 MB of memory in use. ENERGY: 5155000 635.3824 1838.9291 1883.0235 105.4109 -212290.0763 18056.9262 0.0000 0.0000 34556.3054 -155214.0987 299.1566 -189770.4041 -155118.5022 300.0696 -75.0412 -42.0322 563789.5612 2.5227 2.6424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5155000 WRITING VELOCITIES TO RESTART FILE AT STEP 5155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5156000 -276.503 -13.3441 -181.997 -13.3445 -208.759 -24.9728 -181.997 -24.9729 -47.0488 GPRESSURE: 5156000 -150.992 15.8165 -179.113 -23.2777 -219.052 -31.2782 -51.2878 -64.5957 -51.9268 PRESSAVG: 5156000 5.40901 4.92341 9.77803 4.92337 -8.71159 1.51983 9.77804 1.51983 33.8303 GPRESSAVG: 5156000 5.54197 5.07043 9.51131 5.10463 -8.64762 1.00485 9.52284 1.27829 33.64 TIMING: 5156000 CPU: 13562.9, 0.00258811/step Wall: 13562.9, 0.00258811/step, 3.48244 hours remaining, 212.234375 MB of memory in use. ENERGY: 5156000 664.6583 1927.3872 1849.0461 114.5643 -212446.5923 17904.3585 0.0000 0.0000 34779.7812 -155206.7967 301.0912 -189986.5780 -155111.0547 300.9211 -177.4368 -140.6569 561889.2615 10.1759 10.1781 LDB: ============= START OF LOAD BALANCING ============== 13567 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13567 LDB: =============== DONE WITH MIGRATION ================ 13567 LDB: ============= START OF LOAD BALANCING ============== 13567.3 LDB: Largest compute 5797 load 0.024617 is 20.5% of average load 0.120346 LDB: Average compute 0.001361 is 1.1% of average load 0.120346 LDB: TIME 13567.3 LOAD: AVG 0.120346 MAX 0.164554 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 13567.3 LOAD: AVG 0.120346 MAX 0.164554 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 13567.3 LOAD: AVG 0.120346 MAX 0.164554 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: ============== END OF LOAD BALANCING =============== 13567.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13567.3 PRESSURE: 5157000 108.248 -167.302 -68.689 -167.301 -12.3084 153.338 -68.6879 153.338 297.624 GPRESSURE: 5157000 91.015 -165.965 -36.3163 -140.175 38.0696 143.283 -54.7797 96.9947 366.569 PRESSAVG: 5157000 -18.9004 10.33 -14.6691 10.33 -28.8899 32.5091 -14.6691 32.5091 31.617 GPRESSAVG: 5157000 -18.8712 10.1295 -14.8845 10.5423 -29.044 32.5371 -14.5439 32.6759 31.66 TIMING: 5157000 CPU: 13565.5, 0.00258979/step Wall: 13565.5, 0.00258979/step, 3.48399 hours remaining, 209.644531 MB of memory in use. ENERGY: 5157000 644.0393 1902.5155 1854.9969 105.7090 -213111.1647 18617.4393 0.0000 0.0000 34798.1273 -155188.3373 301.2501 -189986.4646 -155089.3053 300.9443 131.1880 165.2180 563140.8238 -5.3911 -5.4184 PRESSURE: 5158000 83.0864 154.137 -64.8136 154.137 -37.5114 110.515 -64.8148 110.515 316.983 GPRESSURE: 5158000 129.137 128.584 -21.3387 188.506 -10.6745 130.564 -145.553 66.4543 337.847 PRESSAVG: 5158000 0.407333 -36.2299 -8.93719 -36.2299 -40.1622 11.8956 -8.9371 11.8956 46.0742 GPRESSAVG: 5158000 0.282772 -36.2282 -8.62916 -35.734 -39.9392 12.1773 -8.84815 11.6099 45.9532 TIMING: 5158000 CPU: 13568.1, 0.00258177/step Wall: 13568.1, 0.00258177/step, 3.47248 hours remaining, 209.644531 MB of memory in use. ENERGY: 5158000 649.1432 1892.1043 1842.1445 106.2001 -212531.3880 18295.0145 0.0000 0.0000 34468.2697 -155278.5119 298.3945 -189746.7816 -155181.5356 300.0737 120.8527 152.1032 563730.9839 2.1065 2.0989 PRESSURE: 5159000 -61.3872 -68.2131 10.3191 -68.213 71.4446 79.6413 10.3186 79.6409 -195.645 GPRESSURE: 5159000 10.0744 -121.219 -41.8734 54.6037 44.9149 77.8374 74.5118 75.8456 -139.633 PRESSAVG: 5159000 -20.9476 11.8706 32.8612 11.8706 12.0163 12.9698 32.8612 12.9697 25.7052 GPRESSAVG: 5159000 -21.1184 12.0668 33.3614 11.467 11.8967 13.0679 33.027 13.4195 25.9914 TIMING: 5159000 CPU: 13570.7, 0.00257825/step Wall: 13570.7, 0.00257825/step, 3.46703 hours remaining, 209.644531 MB of memory in use. ENERGY: 5159000 627.6019 1857.7666 1829.9230 101.5082 -212311.7927 17992.6945 0.0000 0.0000 34461.2430 -155441.0554 298.3336 -189902.2984 -155354.9654 300.0396 -61.8626 -28.2147 562173.4407 5.5913 5.5899 PRESSURE: 5160000 210.748 116.258 -147.314 116.258 -72.9895 -102.402 -147.315 -102.4 -52.267 GPRESSURE: 5160000 239.877 107.45 -88.167 103.376 -59.5736 -113.715 -163.038 -49.7134 -4.3869 PRESSAVG: 5160000 -27.8162 -25.2666 9.81281 -25.2666 -4.47516 1.25037 9.81282 1.25041 35.5923 GPRESSAVG: 5160000 -27.4232 -25.2258 9.60722 -25.0679 -4.53724 1.04159 9.65598 1.18723 35.291 TIMING: 5160000 CPU: 13573.2, 0.00258353/step Wall: 13573.2, 0.00258353/step, 3.47341 hours remaining, 209.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5160000 642.6276 1842.8451 1864.3288 103.3548 -213126.1524 18334.6239 0.0000 0.0000 34756.0286 -155582.3435 300.8856 -190338.3721 -155476.7653 299.8765 28.4970 58.6388 561266.4192 1.1003 1.1102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5160000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5160000 WRITING COORDINATES TO RESTART FILE AT STEP 5160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13577.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13577.5 LDB: =============== DONE WITH MIGRATION ================ 13577.5 LDB: ============= START OF LOAD BALANCING ============== 13577.8 LDB: Largest compute 5797 load 0.024477 is 20.3% of average load 0.120323 LDB: Average compute 0.001356 is 1.1% of average load 0.120323 LDB: TIME 13577.8 LOAD: AVG 0.120323 MAX 0.164078 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.188 MB LDB: TIME 13577.8 LOAD: AVG 0.120323 MAX 0.164078 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: TIME 13577.8 LOAD: AVG 0.120323 MAX 0.164078 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13577.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13577.8 PRESSURE: 5161000 -128.886 -0.11966 -84.9726 -0.119946 -112.625 123.206 -84.9729 123.206 -138.491 GPRESSURE: 5161000 -32.6372 -34.1975 -8.38171 53.8419 -145.683 147.066 -134.025 140.141 -122.699 PRESSAVG: 5161000 52.2467 -8.55271 29.1847 -8.55271 -23.1149 3.03773 29.1847 3.03772 -7.1389 GPRESSAVG: 5161000 52.1031 -8.42581 28.711 -8.76468 -23.0469 3.03811 29.4794 3.27338 -7.1074 TIMING: 5161000 CPU: 13576, 0.00274978/step Wall: 13576, 0.00274978/step, 3.69616 hours remaining, 213.507812 MB of memory in use. ENERGY: 5161000 654.9163 1920.1524 1860.5935 97.9317 -212686.0284 18066.4243 0.0000 0.0000 34417.3806 -155668.6295 297.9539 -190086.0101 -155589.6934 300.1905 -126.6670 -100.3397 562877.7233 7.3310 7.3163 PRESSURE: 5162000 -23.3951 -108.564 -10.7942 -108.564 42.455 -73.7909 -10.7919 -73.792 -39.6935 GPRESSURE: 5162000 16.324 -123.34 12.4323 -77.5853 146.787 -82.4768 -3.28721 -53.574 -85.8983 PRESSAVG: 5162000 -10.4545 -5.57928 19.8824 -5.57928 41.4369 4.45991 19.8824 4.45986 -32.8137 GPRESSAVG: 5162000 -10.4647 -5.51461 20.4897 -5.0255 41.3458 4.74473 19.4687 4.57688 -32.9758 TIMING: 5162000 CPU: 13578.6, 0.00258361/step Wall: 13578.6, 0.00258361/step, 3.47208 hours remaining, 213.710938 MB of memory in use. ENERGY: 5162000 563.9998 1844.2195 1830.0755 96.4658 -212988.6138 18035.1236 0.0000 0.0000 34520.9537 -156097.7759 298.8505 -190618.7296 -156005.1285 298.4431 -6.8779 25.7374 562187.7065 -0.6104 -0.6983 PRESSURE: 5163000 229.811 -25.3797 -77.915 -25.3787 64.1293 -0.11799 -77.9151 -0.117783 -150.501 GPRESSURE: 5163000 255.092 -10.584 5.98958 66.2878 49.8235 92.7397 -42.6797 -60.8838 -66.258 PRESSAVG: 5163000 -10.4948 -26.8651 25.4118 -26.8651 -9.89654 0.727883 25.4118 0.727865 37.8186 GPRESSAVG: 5163000 -10.4516 -26.6293 24.9229 -27.055 -9.98796 0.748103 25.9235 0.191282 37.8232 TIMING: 5163000 CPU: 13581.2, 0.00258391/step Wall: 13581.2, 0.00258391/step, 3.47177 hours remaining, 213.710938 MB of memory in use. ENERGY: 5163000 658.0622 1880.1974 1848.8463 101.4516 -213411.8001 18344.9209 0.0000 0.0000 34224.6040 -156353.7178 296.2850 -190578.3218 -156257.8525 297.6614 47.8129 79.5525 560788.0702 5.8091 5.7945 PRESSURE: 5164000 -77.8314 -51.8495 -144.748 -51.85 110.967 39.7415 -144.747 39.7417 83.1127 GPRESSURE: 5164000 -30.7851 -89.9304 -108.488 -76.5345 89.0262 96.8465 -171.683 -3.61156 146.135 PRESSAVG: 5164000 -3.83142 8.10251 -31.5013 8.10244 17.199 12.7494 -31.5013 12.7494 -22.782 GPRESSAVG: 5164000 -3.88245 7.60366 -31.311 8.04944 16.9616 12.8343 -31.8772 12.9494 -22.8066 TIMING: 5164000 CPU: 13583.7, 0.00258154/step Wall: 13583.7, 0.00258154/step, 3.46787 hours remaining, 213.710938 MB of memory in use. ENERGY: 5164000 652.6721 1857.3520 1851.1435 108.4170 -213836.1068 18692.1905 0.0000 0.0000 34548.0481 -156126.2837 299.0851 -190674.3318 -156031.7857 297.5183 38.7495 68.1254 562294.8415 -3.1382 -3.2425 LDB: ============= START OF LOAD BALANCING ============== 13587.9 LDB: ============== END OF LOAD BALANCING =============== 13587.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13587.9 LDB: ============= START OF LOAD BALANCING ============== 13588.1 LDB: Largest compute 5797 load 0.025604 is 21.3% of average load 0.120357 LDB: Average compute 0.001357 is 1.1% of average load 0.120357 LDB: TIME 13588.1 LOAD: AVG 0.120357 MAX 0.164338 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.117 MB LDB: TIME 13588.1 LOAD: AVG 0.120357 MAX 0.164338 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 13588.1 LOAD: AVG 0.120357 MAX 0.164338 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 13588.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13588.2 PRESSURE: 5165000 192.954 -63.2712 -85.6482 -63.2723 0.929058 50.9152 -85.6492 50.9142 62.4005 GPRESSURE: 5165000 200.87 -7.96128 -25.3394 69.7124 78.7101 91.6764 -150.451 85.8042 76.7288 PRESSAVG: 5165000 9.36583 32.3368 -6.74646 32.3368 1.25762 -6.84596 -6.74645 -6.846 -7.61921 GPRESSAVG: 5165000 9.49273 32.5361 -6.62924 31.8113 1.50308 -6.74358 -6.47055 -6.47044 -7.66917 TIMING: 5165000 CPU: 13586.3, 0.00260566/step Wall: 13586.3, 0.00260566/step, 3.49955 hours remaining, 210.042969 MB of memory in use. ENERGY: 5165000 662.5655 1870.2669 1839.2242 104.4368 -213204.9158 18381.6927 0.0000 0.0000 34526.1484 -155820.5813 298.8955 -190346.7297 -155729.8213 298.0578 85.4277 118.7696 561847.6182 1.0014 1.1089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5165000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5165000 WRITING COORDINATES TO RESTART FILE AT STEP 5165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5166000 46.8595 70.4935 -190.576 70.494 -211.412 -24.2299 -190.575 -24.229 -8.08903 GPRESSURE: 5166000 53.2604 23.6249 -170.057 70.3578 -173.555 22.6011 -285.955 -12.9614 49.899 PRESSAVG: 5166000 43.5881 -4.44341 -35.7702 -4.44345 -37.3338 50.899 -35.7702 50.899 -13.3089 GPRESSAVG: 5166000 43.7258 -4.5115 -35.855 -4.52064 -37.5614 50.7076 -35.9842 50.306 -13.1265 TIMING: 5166000 CPU: 13589, 0.00260692/step Wall: 13589, 0.00260692/step, 3.50051 hours remaining, 210.042969 MB of memory in use. ENERGY: 5166000 600.5298 1903.8501 1842.7390 107.2055 -213267.5601 18238.8950 0.0000 0.0000 34506.2959 -156068.0450 298.7237 -190574.3408 -155973.3112 298.5286 -57.5470 -23.4653 563592.7138 -2.3515 -2.3207 PRESSURE: 5167000 -27.3009 221.777 165.818 221.778 -14.7962 74.4841 165.818 74.4855 27.596 GPRESSURE: 5167000 72.8975 303.614 165.297 197.279 11.9171 93.0153 162.469 57.34 -12.9668 PRESSAVG: 5167000 -19.5781 -8.04581 -12.3799 -8.04581 11.1354 10.7406 -12.3799 10.7406 7.53873 GPRESSAVG: 5167000 -19.5063 -8.01749 -12.4348 -7.36181 10.865 10.7626 -12.1607 10.8699 7.45362 TIMING: 5167000 CPU: 13591.5, 0.00258202/step Wall: 13591.5, 0.00258202/step, 3.46637 hours remaining, 210.042969 MB of memory in use. ENERGY: 5167000 654.8917 1820.0486 1821.9396 131.8335 -213146.7154 18238.3310 0.0000 0.0000 34273.0169 -156206.6541 296.7041 -190479.6710 -156109.2174 297.7101 -4.8337 23.9493 561463.6509 -0.3013 -0.3959 PRESSURE: 5168000 328.276 16.1994 -14.1903 16.1993 -50.8264 -63.3135 -14.1905 -63.3153 -133.153 GPRESSURE: 5168000 340.384 56.748 -41.5101 13.6221 29.6343 -31.1558 -21.0137 -118.311 -114.175 PRESSAVG: 5168000 -10.9924 19.3857 9.22686 19.3857 -17.8717 -22.0843 9.22686 -22.0843 26.7078 GPRESSAVG: 5168000 -11.4268 19.1358 9.19237 19.3153 -17.6673 -22.2223 9.4357 -22.2212 26.9648 TIMING: 5168000 CPU: 13594.1, 0.00258281/step Wall: 13594.1, 0.00258281/step, 3.46671 hours remaining, 210.042969 MB of memory in use. ENERGY: 5168000 626.8757 1857.4174 1835.2148 120.4250 -213310.0726 18401.0590 0.0000 0.0000 34342.8393 -156126.2413 297.3086 -190469.0806 -156044.5081 298.3419 48.0989 85.2812 561311.0180 -0.7188 -0.7098 LDB: ============= START OF LOAD BALANCING ============== 13598.3 LDB: ============== END OF LOAD BALANCING =============== 13598.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13598.3 LDB: ============= START OF LOAD BALANCING ============== 13598.5 LDB: Largest compute 5797 load 0.023964 is 19.9% of average load 0.120332 LDB: Average compute 0.001358 is 1.1% of average load 0.120332 LDB: TIME 13598.5 LOAD: AVG 0.120332 MAX 0.163026 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.605 MB LDB: TIME 13598.5 LOAD: AVG 0.120332 MAX 0.163026 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.809 MB LDB: TIME 13598.5 LOAD: AVG 0.120332 MAX 0.163026 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.809 MB LDB: ============== END OF LOAD BALANCING =============== 13598.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13598.5 PRESSURE: 5169000 89.7021 4.83362 90.8059 4.83434 -110.316 -72.0895 90.8056 -72.0903 4.43315 GPRESSURE: 5169000 123.625 -28.9609 89.4842 -37.0442 -56.9034 -112.765 83.9386 -81.4301 10.1376 PRESSAVG: 5169000 23.6983 22.3038 13.0361 22.3038 -3.23558 -21.7987 13.0361 -21.7987 -14.8302 GPRESSAVG: 5169000 23.7261 22.656 12.7152 21.8754 -3.41887 -21.3508 12.6815 -21.6631 -14.955 TIMING: 5169000 CPU: 13596.7, 0.00260009/step Wall: 13596.7, 0.00260009/step, 3.48917 hours remaining, 212.214844 MB of memory in use. ENERGY: 5169000 677.6251 1858.1759 1838.5594 97.7371 -213016.6950 18243.2912 0.0000 0.0000 34316.6996 -155984.6067 297.0823 -190301.3063 -155901.3742 298.6026 -5.3935 25.6198 561316.0844 1.8775 1.7841 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5170000 WRITING COORDINATES TO RESTART FILE AT STEP 5170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5170000 -115.313 46.086 -5.91114 46.086 -310.686 127.958 -5.91067 127.958 -111.767 GPRESSURE: 5170000 -70.1406 56.6152 -52.9497 52.4221 -223.698 82.1847 -6.64065 104.816 -139.27 PRESSAVG: 5170000 -7.83322 4.86691 -11.2826 4.86687 -12.4611 10.2226 -11.2826 10.2226 12.4688 GPRESSAVG: 5170000 -7.83347 4.66394 -10.9804 5.02015 -12.5772 10.0335 -11.3644 10.6256 12.7756 TIMING: 5170000 CPU: 13599.4, 0.00263575/step Wall: 13599.4, 0.00263575/step, 3.5363 hours remaining, 212.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5170000 653.7951 1877.1220 1862.6426 111.0861 -213238.9864 18123.4990 0.0000 0.0000 34615.0292 -155995.8124 299.6650 -190610.8416 -155899.4243 298.6260 -179.2554 -144.3697 562487.8496 -2.6085 -2.5450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5170000 WRITING VELOCITIES TO RESTART FILE AT STEP 5170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5171000 -136.489 -135.91 147.622 -135.909 66.8027 -50.8906 147.622 -50.8904 86.8249 GPRESSURE: 5171000 -97.2677 -80.056 111.85 -241.047 106.141 -113.288 121.968 20.0744 120.751 PRESSAVG: 5171000 28.2782 -60.3539 9.35807 -60.3539 17.4173 12.3596 9.35806 12.3596 -32.685 GPRESSAVG: 5171000 28.1322 -60.6266 9.36661 -60.101 17.5869 11.9869 9.73797 12.7125 -32.6412 TIMING: 5171000 CPU: 13601.9, 0.00258528/step Wall: 13601.9, 0.00258528/step, 3.46786 hours remaining, 212.417969 MB of memory in use. ENERGY: 5171000 609.7926 1855.9348 1853.1700 108.5306 -213365.0013 18195.0193 0.0000 0.0000 34570.0771 -156172.4770 299.2758 -190742.5541 -156072.1164 298.3309 5.7127 43.2079 561809.0354 4.3368 4.3593 PRESSURE: 5172000 -232.844 59.5352 30.25 59.5363 -270.918 -2.39499 30.2501 -2.3961 -257.207 GPRESSURE: 5172000 -150.636 96.0416 7.31826 34.6446 -291.628 -59.609 70.6365 93.3755 -217.185 PRESSAVG: 5172000 -6.99695 -8.80386 43.9492 -8.80388 17.2889 0.527457 43.9493 0.527447 8.06195 GPRESSAVG: 5172000 -6.96838 -8.25408 43.2547 -9.37738 17.3618 1.08867 44.5202 0.159063 7.77432 TIMING: 5172000 CPU: 13604.5, 0.00258123/step Wall: 13604.5, 0.00258123/step, 3.46172 hours remaining, 212.417969 MB of memory in use. ENERGY: 5172000 643.9735 1933.7451 1860.9020 108.0513 -213018.7447 17798.7409 0.0000 0.0000 34696.0410 -155977.2909 300.3663 -190673.3320 -155883.5808 298.3073 -253.6564 -219.8161 561838.4328 6.1180 6.0559 LDB: ============= START OF LOAD BALANCING ============== 13608.7 LDB: ============== END OF LOAD BALANCING =============== 13608.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13608.7 LDB: ============= START OF LOAD BALANCING ============== 13608.9 LDB: Largest compute 5797 load 0.024053 is 20.0% of average load 0.120354 LDB: Average compute 0.001357 is 1.1% of average load 0.120354 LDB: TIME 13608.9 LOAD: AVG 0.120354 MAX 0.163607 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.762 MB LDB: TIME 13608.9 LOAD: AVG 0.120354 MAX 0.163607 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.762 MB LDB: TIME 13608.9 LOAD: AVG 0.120354 MAX 0.163607 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13608.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13608.9 PRESSURE: 5173000 -15.4245 -67.8414 -13.5378 -67.8413 -331.523 -59.9727 -13.5378 -59.972 315.406 GPRESSURE: 5173000 37.4552 1.24409 -11.006 -51.7311 -261.889 13.359 -6.34339 -65.5218 293.743 PRESSAVG: 5173000 23.8791 10.9892 15.0764 10.9892 1.87201 -11.2577 15.0764 -11.2577 -24.439 GPRESSAVG: 5173000 23.5999 9.96298 15.8943 11.6399 1.7997 -10.746 14.4451 -11.7815 -24.3745 TIMING: 5173000 CPU: 13607.1, 0.0025988/step Wall: 13607.1, 0.0025988/step, 3.48455 hours remaining, 211.445312 MB of memory in use. ENERGY: 5173000 655.7758 1859.6277 1858.5683 114.8240 -212853.0551 18183.0779 0.0000 0.0000 34587.8254 -155593.3560 299.4295 -190181.1814 -155497.7000 299.6131 -10.5140 23.1028 562092.9999 0.4374 0.3417 PRESSURE: 5174000 91.0055 -77.7756 151.514 -77.776 -259.381 -182.616 151.515 -182.616 -50.3699 GPRESSURE: 5174000 107.263 -81.9809 129.116 -24.5418 -262.629 -260.125 103.175 -98.5871 32.8756 PRESSAVG: 5174000 12.6918 17.8243 -0.986134 17.8243 -15.929 -25.4212 -0.986129 -25.4212 24.9091 GPRESSAVG: 5174000 12.962 18.4982 -1.5679 17.2596 -16.1869 -25.6328 -0.909576 -25.3595 24.7098 TIMING: 5174000 CPU: 13609.7, 0.00258527/step Wall: 13609.7, 0.00258527/step, 3.4657 hours remaining, 211.648438 MB of memory in use. ENERGY: 5174000 658.2229 1881.5051 1859.4021 134.6452 -212770.0333 17970.9472 0.0000 0.0000 34583.6738 -155681.6370 299.3935 -190265.3107 -155582.5548 299.2094 -72.9152 -40.8302 561814.4300 7.2240 7.1616 PRESSURE: 5175000 -104.184 35.3013 -111.633 35.2994 23.9925 -116.615 -111.633 -116.615 215.349 GPRESSURE: 5175000 9.89081 -4.52246 -111.34 33.0145 8.71904 -154.645 -104.089 -112.003 211.775 PRESSAVG: 5175000 -22.9737 -27.0508 -22.978 -27.0507 46.2527 -9.64222 -22.978 -9.64228 -7.04494 GPRESSAVG: 5175000 -23.2337 -27.2955 -23.2281 -26.4285 46.424 -9.78049 -22.6127 -8.96623 -7.28169 TIMING: 5175000 CPU: 13612.3, 0.00259851/step Wall: 13612.3, 0.00259851/step, 3.48272 hours remaining, 211.648438 MB of memory in use. ENERGY: 5175000 661.1724 1896.8557 1842.6482 108.0608 -213397.4152 18391.6615 0.0000 0.0000 34570.2274 -155926.7893 299.2771 -190497.0167 -155840.2794 299.5361 45.0524 76.7951 561824.8661 5.4114 5.3029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5175000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5175000 WRITING COORDINATES TO RESTART FILE AT STEP 5175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5176000 7.65639 127.969 -17.4549 127.968 93.8522 27.8743 -17.4551 27.8751 -45.9246 GPRESSURE: 5176000 62.8656 101.391 -130.601 82.1831 74.9971 -7.18129 7.0318 -42.3621 13.5166 PRESSAVG: 5176000 -3.18143 -1.94518 41.8077 -1.94513 3.00651 -9.79788 41.8077 -9.7979 -7.46913 GPRESSAVG: 5176000 -3.31122 -1.72284 42.2568 -1.95035 3.08512 -9.8724 41.4648 -10.2556 -7.55942 TIMING: 5176000 CPU: 13615, 0.00265724/step Wall: 13615, 0.00265724/step, 3.5607 hours remaining, 211.648438 MB of memory in use. ENERGY: 5176000 620.0796 1927.7110 1848.1558 88.9642 -213075.3110 18214.5082 0.0000 0.0000 34442.9224 -155932.9698 298.1750 -190375.8922 -155829.2867 298.6159 18.5280 50.4598 562114.4496 -2.5480 -2.5952 LDB: ============= START OF LOAD BALANCING ============== 13619.1 LDB: ============== END OF LOAD BALANCING =============== 13619.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13619.1 LDB: ============= START OF LOAD BALANCING ============== 13619.4 LDB: Largest compute 5797 load 0.023297 is 19.4% of average load 0.120311 LDB: Average compute 0.001360 is 1.1% of average load 0.120311 LDB: TIME 13619.4 LOAD: AVG 0.120311 MAX 0.169288 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.438 MB LDB: TIME 13619.4 LOAD: AVG 0.120311 MAX 0.169288 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: TIME 13619.4 LOAD: AVG 0.120311 MAX 0.169288 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13619.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13619.4 PRESSURE: 5177000 35.009 -111.072 13.6725 -111.071 -106.554 -11.1384 13.6733 -11.1385 -181.214 GPRESSURE: 5177000 47.1251 -68.8023 112.07 -102.476 -101.643 -40.793 -14.3553 3.19404 -106.455 PRESSAVG: 5177000 19.7267 15.2689 13.6623 15.2689 -17.0625 -18.044 13.6623 -18.044 11.0028 GPRESSAVG: 5177000 19.9715 15.0838 13.664 14.9923 -17.2463 -17.8709 13.5613 -18.1429 11.1958 TIMING: 5177000 CPU: 13617.6, 0.00262157/step Wall: 13617.6, 0.00262157/step, 3.51217 hours remaining, 211.175781 MB of memory in use. ENERGY: 5177000 626.8758 1885.1133 1859.8033 118.3360 -213349.9029 18315.1672 0.0000 0.0000 34514.6993 -156029.9081 298.7964 -190544.6074 -155940.3418 298.0709 -84.2531 -53.6576 562537.4235 4.5557 4.6403 PRESSURE: 5178000 -17.1556 145.637 -96.0357 145.638 -29.0758 -36.1348 -96.0361 -36.1356 360.663 GPRESSURE: 5178000 -22.0305 154.225 -82.9996 111.417 91.3906 -52.5522 -101.399 -7.94521 354.669 PRESSAVG: 5178000 -26.897 6.0444 -3.12785 6.04441 -11.7291 25.826 -3.1278 25.826 50.29 GPRESSAVG: 5178000 -26.9393 6.46666 -3.44477 6.51951 -11.5078 25.2971 -3.06735 26.4214 50.0524 TIMING: 5178000 CPU: 13620.2, 0.0026002/step Wall: 13620.2, 0.0026002/step, 3.48282 hours remaining, 211.378906 MB of memory in use. ENERGY: 5178000 641.8418 1904.5633 1873.9025 107.7752 -213483.6095 18466.4447 0.0000 0.0000 34423.4059 -156065.6761 298.0061 -190489.0820 -155976.6434 298.5116 104.8105 141.3430 561155.6712 3.8879 3.8684 PRESSURE: 5179000 32.7675 -67.9569 96.7643 -67.9559 35.2942 156.003 96.7629 156.003 116.834 GPRESSURE: 5179000 19.1657 -93.0029 2.86038 -69.5491 69.6875 194.94 66.1977 140.726 191.091 PRESSAVG: 5179000 -4.611 -4.37243 -5.33627 -4.37243 -33.202 7.74286 -5.33629 7.74285 36.713 GPRESSAVG: 5179000 -4.71598 -4.61226 -4.68418 -4.55731 -33.2787 7.78198 -5.91644 7.25466 36.8283 TIMING: 5179000 CPU: 13622.8, 0.00259427/step Wall: 13622.8, 0.00259427/step, 3.47416 hours remaining, 211.378906 MB of memory in use. ENERGY: 5179000 662.7680 1829.7274 1848.6727 106.4503 -213273.7075 18324.2456 0.0000 0.0000 34469.5455 -156032.2980 298.4055 -190501.8435 -155937.7116 298.3765 61.6318 93.3147 561987.4497 -0.3667 -0.3888 PRESSURE: 5180000 49.6107 44.8026 -57.8182 44.804 -57.6613 -94.6067 -57.8187 -94.6077 -87.9597 GPRESSURE: 5180000 86.1441 87.6047 -68.2716 25.3387 -12.2223 -71.7377 -17.6434 -36.2943 -78.6854 PRESSAVG: 5180000 28.7968 -1.12836 2.33026 -1.12838 13.9347 -2.92256 2.33025 -2.92256 -30.9461 GPRESSAVG: 5180000 28.7301 -1.27526 2.17708 -0.926806 13.874 -2.32413 3.07449 -3.27378 -30.8572 TIMING: 5180000 CPU: 13625.4, 0.0025983/step Wall: 13625.4, 0.0025983/step, 3.47883 hours remaining, 211.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5180000 626.1027 1865.6660 1845.4162 105.4300 -212993.5154 18127.4094 0.0000 0.0000 34388.4915 -156034.9995 297.7038 -190423.4910 -155936.8001 298.4646 -32.0034 -1.5879 562545.4368 3.9285 3.9156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5180000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5180000 WRITING COORDINATES TO RESTART FILE AT STEP 5180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13629.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13629.5 LDB: =============== DONE WITH MIGRATION ================ 13629.5 LDB: ============= START OF LOAD BALANCING ============== 13629.8 LDB: Largest compute 5797 load 0.023682 is 19.7% of average load 0.120265 LDB: Average compute 0.001358 is 1.1% of average load 0.120265 LDB: TIME 13629.8 LOAD: AVG 0.120265 MAX 0.165111 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.742 MB LDB: TIME 13629.8 LOAD: AVG 0.120265 MAX 0.165111 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: TIME 13629.8 LOAD: AVG 0.120265 MAX 0.165111 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13629.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13629.8 PRESSURE: 5181000 48.6302 -6.69465 -0.246937 -6.69446 24.6084 -56.7955 -0.247086 -56.794 164.191 GPRESSURE: 5181000 107.87 15.464 15.1738 -22.9473 54.8197 -99.3531 -10.6318 -48.8086 174.801 PRESSAVG: 5181000 1.78842 -20.822 21.9829 -20.822 -17.2132 0.0555326 21.9829 0.0555 5.98059 GPRESSAVG: 5181000 1.84179 -20.5639 21.8311 -20.9695 -17.272 -0.0206878 22.0483 0.0968327 5.95119 TIMING: 5181000 CPU: 13628, 0.00261925/step Wall: 13628, 0.00261925/step, 3.50616 hours remaining, 210.035156 MB of memory in use. ENERGY: 5181000 651.8276 1915.7814 1826.9528 92.7026 -212901.0618 18250.1779 0.0000 0.0000 34506.0319 -155657.5877 298.7214 -190163.6196 -155569.2741 298.5064 79.1433 112.4968 561355.3758 -3.1481 -3.1597 PRESSURE: 5182000 -7.4211 123.553 34.128 123.553 2.37236 -61.3481 34.1279 -61.349 288.61 GPRESSURE: 5182000 11.3959 100.639 4.06553 170.892 45.4486 -33.3146 51.1157 -60.3207 323.446 PRESSAVG: 5182000 5.92698 10.0193 25.6685 10.0193 -20.7328 -24.9442 25.6685 -24.9442 24.1673 GPRESSAVG: 5182000 5.91816 10.0214 25.8863 10.2166 -20.6451 -24.7863 25.4822 -24.9762 24.208 TIMING: 5182000 CPU: 13630.6, 0.00258511/step Wall: 13630.6, 0.00258511/step, 3.45974 hours remaining, 210.035156 MB of memory in use. ENERGY: 5182000 652.8156 1856.9898 1838.3845 106.6796 -213249.8457 18480.1621 0.0000 0.0000 34556.2788 -155758.5355 299.1564 -190314.8143 -155665.1346 298.8350 94.5204 126.7634 563455.9585 3.1205 3.1603 PRESSURE: 5183000 77.7786 -93.2072 83.7138 -93.2075 151.49 -47.7168 83.7147 -47.7161 39.8186 GPRESSURE: 5183000 119.397 -114.782 16.5396 -63.6617 240.644 -76.6692 97.6125 -69.5877 15.7856 PRESSAVG: 5183000 10.8853 1.09856 3.49844 1.09852 -29.8005 7.97801 3.49845 7.97798 18.1503 GPRESSAVG: 5183000 11.0895 1.16163 3.33369 1.09821 -29.9225 7.76026 3.10572 7.86605 18.0641 TIMING: 5183000 CPU: 13633.2, 0.00258873/step Wall: 13633.2, 0.00258873/step, 3.46386 hours remaining, 210.035156 MB of memory in use. ENERGY: 5183000 652.5387 1861.3262 1856.1565 118.1832 -213132.3309 18439.0060 0.0000 0.0000 34101.0824 -156104.0379 295.2157 -190205.1204 -156009.1382 298.5172 89.6956 125.2756 562570.2828 -0.2549 -0.2563 PRESSURE: 5184000 41.2805 -103.013 -30.7291 -103.012 72.6536 72.6545 -30.7286 72.6549 91.5418 GPRESSURE: 5184000 61.6962 -80.4349 7.03389 -121.983 89.951 69.0161 -68.8362 29.3526 145.202 PRESSAVG: 5184000 23.0099 12.1542 -17.804 12.1542 -7.3788 -2.37474 -17.8041 -2.37476 -2.69583 GPRESSAVG: 5184000 23.0778 11.9061 -17.4924 12.3894 -7.4649 -2.8362 -17.6785 -2.36348 -2.5507 TIMING: 5184000 CPU: 13635.8, 0.00258608/step Wall: 13635.8, 0.00258608/step, 3.4596 hours remaining, 210.035156 MB of memory in use. ENERGY: 5184000 635.3702 1872.4599 1833.2877 117.2717 -213441.4196 18348.8994 0.0000 0.0000 34399.8676 -156234.2631 297.8023 -190634.1307 -156142.1866 297.7745 68.4920 98.9499 561509.1378 4.3118 4.3541 LDB: ============= START OF LOAD BALANCING ============== 13639.9 LDB: ============== END OF LOAD BALANCING =============== 13639.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13639.9 LDB: ============= START OF LOAD BALANCING ============== 13640.2 LDB: Largest compute 5797 load 0.023031 is 19.1% of average load 0.120304 LDB: Average compute 0.001368 is 1.1% of average load 0.120304 LDB: TIME 13640.2 LOAD: AVG 0.120304 MAX 0.164726 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.09 MB LDB: TIME 13640.2 LOAD: AVG 0.120304 MAX 0.164726 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: TIME 13640.2 LOAD: AVG 0.120304 MAX 0.164726 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13640.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13640.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5185000 WRITING COORDINATES TO RESTART FILE AT STEP 5185000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5185000 -182.773 88.9657 -125.051 88.9669 307.184 67.6117 -125.05 67.6105 -83.9167 GPRESSURE: 5185000 -96.2385 72.4936 -75.7451 74.9621 313.211 17.3922 -97.5836 106.371 -80.4373 PRESSAVG: 5185000 -11.1149 -15.8314 -1.54967 -15.8313 12.4676 35.7219 -1.54969 35.7219 -13.5136 GPRESSAVG: 5185000 -11.3678 -15.9975 -1.46402 -15.7272 12.8029 36.0468 -1.13002 35.6768 -13.546 TIMING: 5185000 CPU: 13638.5, 0.00269764/step Wall: 13638.5, 0.00269764/step, 3.60809 hours remaining, 209.906250 MB of memory in use. ENERGY: 5185000 618.5187 1882.5026 1825.6467 107.0126 -213190.6852 18312.0108 0.0000 0.0000 34439.0007 -156005.9930 298.1411 -190444.9937 -155920.4065 297.9125 13.4980 45.5119 560787.5466 -4.0536 -4.0369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5185000 WRITING VELOCITIES TO RESTART FILE AT STEP 5185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5186000 -156.701 238.819 -100.012 238.82 34.7485 13.3615 -100.013 13.3602 27.312 GPRESSURE: 5186000 -134.049 252.765 -112.143 155.152 115.849 -4.59572 -111.339 72.3486 14.3514 PRESSAVG: 5186000 -40.6705 4.5643 -6.47514 4.5643 40.6341 -12.7353 -6.47518 -12.7353 0.525179 GPRESSAVG: 5186000 -40.6094 5.0926 -6.61045 3.78997 40.4483 -12.5169 -6.77609 -12.7198 0.535888 TIMING: 5186000 CPU: 13641.1, 0.00260882/step Wall: 13641.1, 0.00260882/step, 3.48857 hours remaining, 209.906250 MB of memory in use. ENERGY: 5186000 640.1409 1858.6696 1874.6060 114.0353 -212727.5505 18181.3186 0.0000 0.0000 34428.5370 -155630.2431 298.0505 -190058.7801 -155542.9726 298.7913 -31.5468 -1.2832 563524.2244 0.1629 0.1249 PRESSURE: 5187000 -38.8355 45.8962 64.3845 45.8961 -222.574 56.9859 64.3843 56.9866 -207.65 GPRESSURE: 5187000 -10.9578 23.6698 60.8456 77.7077 -182.279 139.114 103.59 38.1409 -167.464 PRESSAVG: 5187000 -23.4035 46.3295 28.5003 46.3295 7.90136 -21.3874 28.5002 -21.3875 6.30589 GPRESSAVG: 5187000 -23.3847 46.2525 27.753 46.8207 7.71988 -21.4404 29.0229 -21.5339 6.18052 TIMING: 5187000 CPU: 13643.7, 0.00259236/step Wall: 13643.7, 0.00259236/step, 3.46584 hours remaining, 209.906250 MB of memory in use. ENERGY: 5187000 641.0982 1918.2608 1854.3344 109.0740 -212415.6697 17824.6244 0.0000 0.0000 34606.2638 -155462.0141 299.5891 -190068.2778 -155366.9715 299.8720 -156.3533 -120.2333 563241.5905 -3.0654 -3.1614 PRESSURE: 5188000 150.437 -124.281 -143.887 -124.28 -152.414 -39.1591 -143.888 -39.1574 -22.6945 GPRESSURE: 5188000 109.091 -154.119 -53.6661 -164.208 -63.6191 -28.8992 -245.466 -26.624 27.5741 PRESSAVG: 5188000 3.63034 -0.952067 -24.4377 -0.952109 -15.1753 8.31202 -24.4377 8.31203 23.3642 GPRESSAVG: 5188000 3.60539 -0.312856 -23.6709 -1.27253 -15.4481 7.95434 -24.4047 8.64085 23.7196 TIMING: 5188000 CPU: 13646.2, 0.00259321/step Wall: 13646.2, 0.00259321/step, 3.46625 hours remaining, 209.906250 MB of memory in use. ENERGY: 5188000 689.0840 1890.2641 1859.9051 112.4040 -212817.3436 18183.8623 0.0000 0.0000 34780.6996 -155301.1245 301.0992 -190081.8242 -155202.0742 299.5348 -8.2240 24.3485 561776.1163 3.9397 3.9590 LDB: ============= START OF LOAD BALANCING ============== 13650.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13650.4 LDB: =============== DONE WITH MIGRATION ================ 13650.4 LDB: ============= START OF LOAD BALANCING ============== 13650.6 LDB: Largest compute 5797 load 0.024920 is 20.7% of average load 0.120325 LDB: Average compute 0.001363 is 1.1% of average load 0.120325 LDB: TIME 13650.7 LOAD: AVG 0.120325 MAX 0.165123 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.703 MB LDB: TIME 13650.7 LOAD: AVG 0.120325 MAX 0.165123 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: TIME 13650.7 LOAD: AVG 0.120325 MAX 0.165123 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: ============== END OF LOAD BALANCING =============== 13650.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13650.7 PRESSURE: 5189000 -258.117 177.063 54.3549 177.064 -169.254 -91.1052 54.3554 -91.1041 -278.112 GPRESSURE: 5189000 -247.417 135.226 72.3476 191.97 -119.605 -59.3481 84.8929 -71.8514 -247.781 PRESSAVG: 5189000 0.802627 3.26643 -0.0600338 3.26644 -15.0699 21.6191 -0.0600265 21.6191 27.528 GPRESSAVG: 5189000 1.00287 3.0576 -0.45203 3.11857 -14.8548 21.9343 0.158424 21.3915 27.2114 TIMING: 5189000 CPU: 13648.9, 0.00260625/step Wall: 13648.9, 0.00260625/step, 3.48296 hours remaining, 211.128906 MB of memory in use. ENERGY: 5189000 656.9774 1867.6595 1855.9817 109.0485 -212296.7711 17658.6532 0.0000 0.0000 34445.8463 -155702.6045 298.2003 -190148.4508 -155613.7625 299.7183 -235.1610 -204.9343 561472.0790 4.4203 4.4532 PRESSURE: 5190000 -194.418 -15.9898 87.7348 -15.9893 -105.053 -23.326 87.7362 -23.3266 15.8431 GPRESSURE: 5190000 -112.326 -64.1377 29.0694 -4.20697 -68.9129 -34.4777 17.544 51.2005 4.47076 PRESSAVG: 5190000 -17.5446 28.2184 12.7228 28.2184 10.966 -11.0686 12.7228 -11.0686 9.19118 GPRESSAVG: 5190000 -17.4286 28.1963 13.0294 28.5976 11.0762 -11.0042 12.1442 -10.9305 9.11198 TIMING: 5190000 CPU: 13651.5, 0.00260576/step Wall: 13651.5, 0.00260576/step, 3.48158 hours remaining, 211.332031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5190000 669.7707 1884.0086 1868.2491 108.9320 -213093.0703 18131.8566 0.0000 0.0000 34434.9884 -155995.2650 298.1063 -190430.2534 -155901.3729 299.2836 -94.5427 -58.9226 562120.2449 0.8708 0.9199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5190000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5190000 WRITING COORDINATES TO RESTART FILE AT STEP 5190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5191000 -77.4191 -24.8005 -52.1669 -24.8002 -122.31 91.0898 -52.1667 91.0895 60.4044 GPRESSURE: 5191000 -32.7766 -44.5593 -12.1669 -58.6281 -119.438 58.5672 -110.93 136.973 112.671 PRESSAVG: 5191000 0.761072 15.4172 -71.17 15.4172 -36.6973 7.38259 -71.17 7.38258 25.7714 GPRESSAVG: 5191000 0.458799 15.2526 -71.3989 15.1806 -36.8856 7.53027 -71.2721 7.30215 26.1007 TIMING: 5191000 CPU: 13654.1, 0.00266287/step Wall: 13654.1, 0.00266287/step, 3.55716 hours remaining, 211.332031 MB of memory in use. ENERGY: 5191000 667.3963 1882.1597 1839.9933 124.1768 -213031.6831 18066.7777 0.0000 0.0000 34525.9536 -155925.2258 298.8938 -190451.1793 -155836.3375 299.1355 -46.4415 -13.1810 560988.5414 -3.3883 -3.4420 PRESSURE: 5192000 -147.88 -23.6851 85.1988 -23.686 91.3438 4.07944 85.1975 4.07941 -126.236 GPRESSURE: 5192000 -80.7177 21.699 78.8603 -35.508 91.8292 22.0395 64.5142 -60.1765 -101.711 PRESSAVG: 5192000 1.63523 -10.5863 -14.6904 -10.5863 19.2474 2.91225 -14.6904 2.91225 -24.6671 GPRESSAVG: 5192000 2.14398 -10.7281 -14.1728 -10.6623 19.2441 3.24759 -14.8047 2.3863 -24.9295 TIMING: 5192000 CPU: 13656.7, 0.00259152/step Wall: 13656.7, 0.00259152/step, 3.46112 hours remaining, 211.332031 MB of memory in use. ENERGY: 5192000 625.0566 1859.0986 1842.2643 106.0141 -212579.7536 18070.3549 0.0000 0.0000 34576.8840 -155500.0812 299.3347 -190076.9651 -155398.1415 298.9890 -60.9240 -30.1997 562310.6463 -1.2615 -1.1805 LDB: ============= START OF LOAD BALANCING ============== 13660.9 LDB: ============== END OF LOAD BALANCING =============== 13660.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13660.9 LDB: ============= START OF LOAD BALANCING ============== 13661.1 LDB: Largest compute 5797 load 0.023886 is 19.9% of average load 0.120208 LDB: Average compute 0.001360 is 1.1% of average load 0.120208 LDB: TIME 13661.1 LOAD: AVG 0.120208 MAX 0.165629 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 13661.1 LOAD: AVG 0.120208 MAX 0.165629 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: TIME 13661.1 LOAD: AVG 0.120208 MAX 0.165629 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: ============== END OF LOAD BALANCING =============== 13661.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13661.1 PRESSURE: 5193000 -5.80777 -186.491 68.416 -186.491 -45.2727 -70.8361 68.4155 -70.8354 -66.4425 GPRESSURE: 5193000 84.199 -135.954 78.9722 -144.101 -97.492 -152.173 88.5251 -14.3026 -7.25185 PRESSAVG: 5193000 -18.0735 10.9929 9.36478 10.9929 15.3407 5.67538 9.36478 5.67535 7.38155 GPRESSAVG: 5193000 -18.2051 11.3894 9.0694 11.0279 15.6303 5.26689 9.7382 6.22975 7.4105 TIMING: 5193000 CPU: 13659.3, 0.00260866/step Wall: 13659.3, 0.00260866/step, 3.48328 hours remaining, 212.468750 MB of memory in use. ENERGY: 5193000 620.3588 1924.7405 1829.0619 111.1353 -212987.6036 17956.5463 0.0000 0.0000 34794.6780 -155751.0827 301.2202 -190545.7607 -155653.3300 299.3311 -39.1743 -6.8483 561080.8463 1.5496 1.6119 PRESSURE: 5194000 -291.603 -5.81988 27.4256 -5.82021 51.3617 9.84887 27.4241 9.85026 -255.936 GPRESSURE: 5194000 -243.141 4.30054 67.4243 -42.2456 43.7491 -41.1548 14.759 64.6753 -196.735 PRESSAVG: 5194000 -53.7649 5.8901 33.0331 5.89011 7.43432 -25.9868 33.0331 -25.9868 35.8679 GPRESSAVG: 5194000 -53.9983 5.71327 33.098 5.36239 7.32716 -26.1432 32.7652 -25.8482 36.1504 TIMING: 5194000 CPU: 13661.9, 0.00258427/step Wall: 13661.9, 0.00258427/step, 3.45 hours remaining, 212.671875 MB of memory in use. ENERGY: 5194000 599.6315 1868.8897 1859.9060 111.2257 -212256.2496 17742.0529 0.0000 0.0000 34655.6047 -155418.9391 300.0162 -190074.5438 -155319.9700 299.7111 -165.3923 -132.0422 562087.8712 -3.4876 -3.5069 PRESSURE: 5195000 -146.84 -129.372 85.6867 -129.372 -63.5313 -64.1478 85.6855 -64.1477 -52.5078 GPRESSURE: 5195000 -136.624 -95.2786 95.1584 -55.4179 -33.9887 -54.8694 23.3177 -82.9283 15.1371 PRESSAVG: 5195000 25.107 16.6816 16.7006 16.6816 -11.8094 -17.6472 16.7006 -17.6472 4.3024 GPRESSAVG: 5195000 25.1005 16.6466 16.4257 17.5513 -11.7181 -17.4152 16.7035 -17.4502 4.49219 TIMING: 5195000 CPU: 13664.5, 0.0025973/step Wall: 13664.5, 0.0025973/step, 3.46667 hours remaining, 212.671875 MB of memory in use. ENERGY: 5195000 653.9827 1898.5981 1822.9670 101.7346 -212488.1660 17911.1427 0.0000 0.0000 34536.2721 -155563.4689 298.9832 -190099.7410 -155472.0619 299.5521 -87.6263 -51.8251 562654.4095 5.8667 5.9582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5195000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5195000 WRITING COORDINATES TO RESTART FILE AT STEP 5195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5196000 -66.1345 97.9133 -28.4854 97.9135 -148.431 115.376 -28.4866 115.376 -158.811 GPRESSURE: 5196000 -50.6803 106.12 -45.8852 48.5076 -89.0405 136.369 -97.0498 124.306 -125.267 PRESSAVG: 5196000 4.57107 -13.5075 -19.6504 -13.5075 10.202 -4.64592 -19.6504 -4.64592 -19.6507 GPRESSAVG: 5196000 4.55676 -13.1272 -19.4634 -14.1357 10.2754 -4.43689 -19.5003 -5.12674 -19.9375 TIMING: 5196000 CPU: 13667.1, 0.00260491/step Wall: 13667.1, 0.00260491/step, 3.47611 hours remaining, 212.796875 MB of memory in use. ENERGY: 5196000 661.9025 1924.0310 1839.8298 93.5108 -213048.4166 18142.9765 0.0000 0.0000 34793.9006 -155592.2653 301.2135 -190386.1659 -155497.2286 299.9726 -124.4589 -88.3294 562909.3427 -1.6259 -1.7018 LDB: ============= START OF LOAD BALANCING ============== 13671.2 LDB: ============== END OF LOAD BALANCING =============== 13671.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13671.2 LDB: ============= START OF LOAD BALANCING ============== 13671.5 LDB: Largest compute 5797 load 0.023890 is 19.9% of average load 0.120291 LDB: Average compute 0.001366 is 1.1% of average load 0.120291 LDB: TIME 13671.5 LOAD: AVG 0.120291 MAX 0.165758 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 13671.5 LOAD: AVG 0.120291 MAX 0.165758 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 13671.5 LOAD: AVG 0.120291 MAX 0.165758 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13671.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13671.5 PRESSURE: 5197000 196.428 86.6009 188.18 86.5995 -248.447 -118.511 188.18 -118.512 212.493 GPRESSURE: 5197000 201.444 38.6955 149.149 119.358 -167.896 -89.8964 223.12 -151.663 234.868 PRESSAVG: 5197000 29.2279 17.1506 26.3025 17.1505 22.7529 -5.57456 26.3025 -5.57454 -56.0337 GPRESSAVG: 5197000 28.9903 17.2032 25.9826 17.3938 22.5714 -5.68456 26.7436 -5.63146 -55.8993 TIMING: 5197000 CPU: 13669.7, 0.00260015/step Wall: 13669.7, 0.00260015/step, 3.46903 hours remaining, 212.355469 MB of memory in use. ENERGY: 5197000 635.7943 1849.2434 1846.6273 106.5873 -212854.4552 18228.7715 0.0000 0.0000 34617.7080 -155569.7235 299.6882 -190187.4315 -155484.8002 299.5368 53.4910 89.4721 563402.6992 -1.3510 -1.4458 PRESSURE: 5198000 190.104 -160.566 -22.756 -160.566 5.41203 -64.0835 -22.7553 -64.0823 161.271 GPRESSURE: 5198000 250.698 -94.6811 6.23885 -141.406 33.2246 -22.8791 -16.856 -28.3263 172.936 PRESSAVG: 5198000 0.0691016 -1.67692 7.2561 -1.67691 -7.63611 6.57786 7.25612 6.57788 1.37197 GPRESSAVG: 5198000 0.253504 -1.92157 7.42093 -1.28103 -7.40458 6.72918 6.73438 6.86413 1.08282 TIMING: 5198000 CPU: 13672.3, 0.00259011/step Wall: 13672.3, 0.00259011/step, 3.45492 hours remaining, 212.558594 MB of memory in use. ENERGY: 5198000 626.0855 1990.5405 1873.5267 104.8795 -212925.5915 18373.9186 0.0000 0.0000 34362.8972 -155593.7435 297.4822 -189956.6407 -155500.6874 299.6376 118.9288 152.2861 560414.3767 -2.0650 -2.0228 PRESSURE: 5199000 249.389 -32.0673 50.3547 -32.0675 58.37 169.208 50.3543 169.209 -79.5389 GPRESSURE: 5199000 286.434 -73.3105 -42.0454 -29.0907 57.9928 110.087 85.6835 182.888 -10.8924 PRESSAVG: 5199000 -23.0935 6.54011 -11.5287 6.54017 -16.3714 -26.835 -11.5287 -26.8351 29.5485 GPRESSAVG: 5199000 -22.9862 6.85628 -11.5249 5.71072 -16.3644 -27.3776 -11.5487 -26.7422 29.4285 TIMING: 5199000 CPU: 13674.9, 0.0025941/step Wall: 13674.9, 0.0025941/step, 3.45952 hours remaining, 212.558594 MB of memory in use. ENERGY: 5199000 665.8381 1984.0581 1822.4276 115.0636 -213069.1332 18216.8518 0.0000 0.0000 34553.8834 -155711.0106 299.1356 -190264.8941 -155618.1554 299.5078 76.0733 111.1782 562083.6477 -3.3054 -3.3074 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5200000 WRITING COORDINATES TO RESTART FILE AT STEP 5200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5200000 12.2878 37.7495 11.3773 37.7485 106.29 -45.4032 11.3768 -45.4027 61.2056 GPRESSURE: 5200000 62.1824 3.19045 19.2334 39.2158 106.434 -58.4664 39.3152 -116.564 112.33 PRESSAVG: 5200000 8.16474 -0.430568 -9.39245 -0.430601 -23.1605 -18.8901 -9.39242 -18.89 -4.89915 GPRESSAVG: 5200000 8.25425 -0.716153 -9.03506 0.495214 -22.9697 -18.3603 -9.50295 -19.0066 -4.97855 TIMING: 5200000 CPU: 13677.6, 0.00267566/step Wall: 13677.6, 0.00267566/step, 3.56755 hours remaining, 212.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5200000 629.2542 1960.8023 1830.2292 89.9869 -213139.7499 18300.4446 0.0000 0.0000 34567.5696 -155761.4631 299.2541 -190329.0327 -155657.5413 299.7685 59.9278 93.6487 561677.6226 -6.6316 -6.5647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200000 LDB: ============= START OF LOAD BALANCING ============== 13681.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13681.7 LDB: =============== DONE WITH MIGRATION ================ 13681.7 LDB: ============= START OF LOAD BALANCING ============== 13682 LDB: Largest compute 5797 load 0.024080 is 20.0% of average load 0.120371 LDB: Average compute 0.001364 is 1.1% of average load 0.120371 LDB: TIME 13682 LOAD: AVG 0.120371 MAX 0.163439 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 13682 LOAD: AVG 0.120371 MAX 0.163439 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 13682 LOAD: AVG 0.120371 MAX 0.163439 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13682 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13682 PRESSURE: 5201000 -309.572 -228.749 96.241 -228.749 -39.4384 -173.491 96.2421 -173.492 -18.7343 GPRESSURE: 5201000 -268.06 -235.133 156.632 -225.677 -1.84955 -184.019 98.0196 -215.491 3.53666 PRESSAVG: 5201000 -5.15898 -11.2896 7.17234 -11.2896 -15.0042 -1.56607 7.17236 -1.56605 10.3265 GPRESSAVG: 5201000 -5.10326 -11.2266 6.47872 -11.4759 -15.0719 -1.94014 7.44914 -1.79039 10.2996 TIMING: 5201000 CPU: 13680.2, 0.00260306/step Wall: 13680.2, 0.00260306/step, 3.47003 hours remaining, 211.382812 MB of memory in use. ENERGY: 5201000 645.0481 1906.0620 1868.9902 110.4877 -212928.4915 18069.2697 0.0000 0.0000 34453.1440 -155875.4898 298.2635 -190328.6338 -155786.1586 298.9306 -122.5817 -88.7909 562848.3020 -3.2789 -3.2918 PRESSURE: 5202000 -124.327 -159.994 121.22 -159.995 -377.242 -71.13 121.219 -71.1285 -167.184 GPRESSURE: 5202000 -60.3363 -170.22 83.7093 -217.373 -388.788 -56.2425 139.199 -77.1905 -120.545 PRESSAVG: 5202000 -29.2375 -15.0378 -21.3674 -15.0378 -11.5224 1.88071 -21.3674 1.88072 33.4533 GPRESSAVG: 5202000 -29.1415 -14.9446 -21.2214 -15.4027 -11.7664 1.85698 -21.4042 1.90742 33.4234 TIMING: 5202000 CPU: 13682.8, 0.00259126/step Wall: 13682.8, 0.00259126/step, 3.45358 hours remaining, 211.382812 MB of memory in use. ENERGY: 5202000 638.5801 1869.6582 1876.1514 109.5288 -212976.1709 17913.2054 0.0000 0.0000 34609.5448 -155959.5022 299.6175 -190569.0470 -155867.8506 298.3680 -222.9175 -189.8896 562292.8795 -2.4355 -2.4948 PRESSURE: 5203000 -54.6604 11.8672 -110.796 11.8682 -132.806 -138.651 -110.795 -138.653 10.3195 GPRESSURE: 5203000 -34.3436 -4.84309 -105.811 59.9627 -80.3072 -174.736 -101.257 -81.7818 25.954 PRESSAVG: 5203000 13.6548 -19.6884 1.76746 -19.6884 -3.38819 11.9123 1.76742 11.9122 4.14595 GPRESSAVG: 5203000 13.8862 -19.6857 1.54421 -19.6614 -3.60114 11.7618 1.6299 12.0506 4.38329 TIMING: 5203000 CPU: 13685.4, 0.00258888/step Wall: 13685.4, 0.00258888/step, 3.44969 hours remaining, 211.382812 MB of memory in use. ENERGY: 5203000 609.2068 1891.7469 1837.0270 109.3090 -213265.4641 18140.2641 0.0000 0.0000 34733.1857 -155944.7247 300.6879 -190677.9104 -155853.1722 298.6472 -59.0489 -29.5656 563618.0911 4.8042 4.8895 PRESSURE: 5204000 -195.58 -300.024 33.9075 -300.023 -90.74 -159.216 33.9068 -159.216 -26.4912 GPRESSURE: 5204000 -190.567 -249.216 -66.2129 -348.238 -45.0697 -65.8286 65.2409 -197.957 16.5139 PRESSAVG: 5204000 -6.85114 11.0906 -0.3487 11.0906 -2.60537 15.5196 -0.348691 15.5196 8.45237 GPRESSAVG: 5204000 -7.3007 10.7638 -0.134415 11.3827 -2.21467 15.8258 -0.364842 15.5097 8.2087 TIMING: 5204000 CPU: 13688, 0.00260309/step Wall: 13688, 0.00260309/step, 3.4679 hours remaining, 211.382812 MB of memory in use. ENERGY: 5204000 618.8997 1884.3810 1855.6438 104.1255 -213184.7663 18038.6097 0.0000 0.0000 34496.8729 -156186.2338 298.6421 -190683.1067 -156094.7864 298.3983 -104.2705 -73.0410 561830.3083 -0.3347 -0.4356 LDB: ============= START OF LOAD BALANCING ============== 13692.1 LDB: ============== END OF LOAD BALANCING =============== 13692.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13692.1 LDB: ============= START OF LOAD BALANCING ============== 13692.4 LDB: Largest compute 5797 load 0.023835 is 19.8% of average load 0.120350 LDB: Average compute 0.001358 is 1.1% of average load 0.120350 LDB: TIME 13692.4 LOAD: AVG 0.12035 MAX 0.16489 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.922 MB LDB: TIME 13692.4 LOAD: AVG 0.12035 MAX 0.16489 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.922 MB LDB: TIME 13692.4 LOAD: AVG 0.12035 MAX 0.16489 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13692.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13692.4 PRESSURE: 5205000 -162.192 96.572 -79.9832 96.5707 292.595 15.8764 -79.9847 15.8755 186.818 GPRESSURE: 5205000 -136.574 92.9511 -56.2524 159.234 348.924 -45.3314 -43.2863 28.9047 202.378 PRESSAVG: 5205000 -32.5546 -0.575416 37.4865 -0.575414 14.4199 19.9165 37.4865 19.9165 31.4211 GPRESSAVG: 5205000 -32.5035 -0.313497 37.4285 -0.606675 14.4673 20.2244 37.5724 19.8787 31.4549 TIMING: 5205000 CPU: 13690.6, 0.002622/step Wall: 13690.6, 0.002622/step, 3.49236 hours remaining, 209.898438 MB of memory in use. ENERGY: 5205000 631.7924 1907.3240 1867.4645 112.2307 -213340.5033 18479.9961 0.0000 0.0000 34633.9581 -155707.7375 299.8288 -190341.6956 -155619.5920 299.4417 105.7402 138.2425 561153.6841 4.4288 4.4729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5205000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5205000 WRITING COORDINATES TO RESTART FILE AT STEP 5205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5206000 -289.198 -52.3104 -38.0722 -52.3102 -210.562 27.6158 -38.0727 27.6161 -318.391 GPRESSURE: 5206000 -255.857 15.0281 -66.6515 -47.8281 -182.279 62.9166 23.8981 68.7026 -279.774 PRESSAVG: 5206000 -20.2508 1.86904 22.8385 1.86906 26.5813 -22.1207 22.8385 -22.1207 1.89729 GPRESSAVG: 5206000 -20.1179 2.04263 23.0012 1.61817 26.6095 -22.5597 22.807 -22.0092 1.75412 TIMING: 5206000 CPU: 13693.2, 0.00262174/step Wall: 13693.2, 0.00262174/step, 3.49129 hours remaining, 209.898438 MB of memory in use. ENERGY: 5206000 638.1268 1922.9171 1850.2393 108.9229 -212662.5916 17870.9233 0.0000 0.0000 34596.6647 -155674.7976 299.5060 -190271.4624 -155585.8062 299.4220 -272.7169 -239.3032 563313.5242 2.7426 2.7486 PRESSURE: 5207000 -101.432 -1.85572 16.8824 -1.85527 14.6652 16.6993 16.8821 16.7 -148.62 GPRESSURE: 5207000 -65.4745 0.695089 -12.9553 36.118 26.6728 -19.6824 28.6612 57.5286 -104.48 PRESSAVG: 5207000 29.4709 -1.61255 -13.6334 -1.61257 -1.7503 -5.58828 -13.6334 -5.58827 -0.69281 GPRESSAVG: 5207000 29.4431 -2.13835 -13.952 -1.44551 -1.92488 -5.59368 -13.6592 -5.71623 -0.504379 TIMING: 5207000 CPU: 13695.8, 0.00258736/step Wall: 13695.8, 0.00258736/step, 3.44478 hours remaining, 209.898438 MB of memory in use. ENERGY: 5207000 654.6647 1873.1095 1858.1183 106.9224 -212897.6714 17992.8434 0.0000 0.0000 34532.5810 -155879.4321 298.9512 -190412.0130 -155781.5477 299.6410 -78.4623 -47.7604 561045.9172 9.0093 9.0046 PRESSURE: 5208000 46.6575 -158.093 -12.6027 -158.093 -271.486 -125.481 -12.603 -125.481 -410.575 GPRESSURE: 5208000 53.3309 -171.765 -31.626 -158.585 -254.313 -101.596 71.952 -154.501 -325.713 PRESSAVG: 5208000 -9.94008 -18.708 -5.05064 -18.7081 -2.93292 13.5758 -5.05065 13.5758 18.3738 GPRESSAVG: 5208000 -9.68807 -18.4057 -4.59014 -18.7844 -3.13646 13.7766 -5.07004 13.6379 18.1997 TIMING: 5208000 CPU: 13698.4, 0.00258619/step Wall: 13698.4, 0.00258619/step, 3.44251 hours remaining, 209.898438 MB of memory in use. ENERGY: 5208000 663.7844 1872.0515 1834.9349 111.8631 -212487.4186 17933.7023 0.0000 0.0000 34225.8358 -155845.2464 296.2957 -190071.0823 -155751.2965 298.6672 -211.8013 -175.5651 562542.8565 1.8336 1.7917 LDB: ============= START OF LOAD BALANCING ============== 13702.5 LDB: ============== END OF LOAD BALANCING =============== 13702.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13702.5 LDB: ============= START OF LOAD BALANCING ============== 13702.8 LDB: Largest compute 5797 load 0.024241 is 20.2% of average load 0.120223 LDB: Average compute 0.001359 is 1.1% of average load 0.120223 LDB: TIME 13702.8 LOAD: AVG 0.120223 MAX 0.164948 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.402 MB LDB: TIME 13702.8 LOAD: AVG 0.120223 MAX 0.164948 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.602 MB LDB: TIME 13702.8 LOAD: AVG 0.120223 MAX 0.164948 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13702.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13702.8 PRESSURE: 5209000 -302.821 -197.954 -80.4091 -197.952 -162.106 151.793 -80.4092 151.792 -100.299 GPRESSURE: 5209000 -295.119 -114.686 -118.403 -49.6511 -119.64 126.843 -55.7636 178.955 -66.9272 PRESSAVG: 5209000 -27.416 13.5832 9.55377 13.5832 -27.4005 15.2681 9.55377 15.2682 60.1243 GPRESSAVG: 5209000 -27.5113 14.0774 9.36582 13.3164 -27.4086 15.4458 9.8264 15.4451 60.1518 TIMING: 5209000 CPU: 13701, 0.00260179/step Wall: 13701, 0.00260179/step, 3.46255 hours remaining, 212.093750 MB of memory in use. ENERGY: 5209000 640.2112 1907.3688 1837.4877 108.5227 -212877.0193 17976.2517 0.0000 0.0000 34475.9669 -155931.2102 298.4611 -190407.1771 -155836.6884 298.6650 -188.4089 -160.5622 563117.4868 1.7693 1.7440 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5210000 WRITING COORDINATES TO RESTART FILE AT STEP 5210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5210000 6.37906 47.2871 -61.7525 47.2876 19.5946 -36.2408 -61.7522 -36.241 25.8361 GPRESSURE: 5210000 41.7034 9.36965 -74.7284 -37.0554 70.1352 -18.9811 -5.47598 8.61219 31.385 PRESSAVG: 5210000 -52.3392 3.04606 17.3262 3.04602 -22.0194 -15.4562 17.3262 -15.4562 69.2776 GPRESSAVG: 5210000 -52.278 2.23595 17.2624 3.47704 -22.1805 -15.6394 17.0104 -15.5553 69.3549 TIMING: 5210000 CPU: 13703.6, 0.00259419/step Wall: 13703.6, 0.00259419/step, 3.45171 hours remaining, 212.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5210000 605.8202 1837.9446 1845.5212 109.7316 -212610.3480 17976.8868 0.0000 0.0000 34646.5064 -155587.9374 299.9375 -190234.4437 -155493.3712 299.9175 17.2699 47.7412 561532.5994 -1.6937 -1.7012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5210000 PRESSURE: 5211000 -272.743 4.35502 92.9212 4.35474 185.14 -18.9514 92.9216 -18.9511 -10.4234 GPRESSURE: 5211000 -182.755 -11.4793 98.1551 86.1365 174.211 38.2366 99.9089 24.0404 14.4032 PRESSAVG: 5211000 3.21153 11.8479 -4.57952 11.8479 2.72956 0.779332 -4.57954 0.779386 5.711 GPRESSAVG: 5211000 3.05132 12.2319 -4.77547 11.1902 2.53875 1.00051 -4.66575 0.629131 6.13646 TIMING: 5211000 CPU: 13706.1, 0.00257908/step Wall: 13706.1, 0.00257908/step, 3.4309 hours remaining, 212.292969 MB of memory in use. ENERGY: 5211000 653.1061 1857.5307 1857.3207 105.3456 -212631.3347 18049.8207 0.0000 0.0000 34649.0286 -155459.1823 299.9593 -190108.2108 -155370.9790 299.7816 -32.6756 1.9532 561328.1638 3.8840 3.9088 PRESSURE: 5212000 125.355 -16.266 119.9 -16.2653 -33.7752 -209.808 119.901 -209.809 -119.462 GPRESSURE: 5212000 203.1 4.06588 78.6746 -1.3461 -48.4466 -171.589 100.253 -129.752 -72.9053 PRESSAVG: 5212000 -4.97572 0.0451712 21.5497 0.0451499 5.05626 -16.7533 21.5497 -16.7533 -14.5467 GPRESSAVG: 5212000 -5.06022 -0.121265 21.8149 0.036856 5.24517 -16.3545 21.7409 -16.4199 -14.8292 TIMING: 5212000 CPU: 13708.7, 0.00259112/step Wall: 13708.7, 0.00259112/step, 3.44619 hours remaining, 212.292969 MB of memory in use. ENERGY: 5212000 644.8155 1875.9580 1838.5622 107.7942 -212904.6584 18222.2581 0.0000 0.0000 34463.0486 -155752.2217 298.3493 -190215.2704 -155656.5000 299.4235 -9.2941 27.2495 562336.6695 -4.8220 -4.8814 LDB: ============= START OF LOAD BALANCING ============== 13712.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13712.9 LDB: =============== DONE WITH MIGRATION ================ 13712.9 LDB: ============= START OF LOAD BALANCING ============== 13713.1 LDB: Largest compute 5797 load 0.025232 is 21.0% of average load 0.120193 LDB: Average compute 0.001365 is 1.1% of average load 0.120193 LDB: TIME 13713.1 LOAD: AVG 0.120193 MAX 0.164433 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.352 MB LDB: TIME 13713.1 LOAD: AVG 0.120193 MAX 0.164433 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: TIME 13713.1 LOAD: AVG 0.120193 MAX 0.164433 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: ============== END OF LOAD BALANCING =============== 13713.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13713.1 PRESSURE: 5213000 -53.5037 36.9617 83.7439 36.962 -183.4 55.1114 83.7434 55.1117 14.8311 GPRESSURE: 5213000 28.0864 1.46029 80.7938 112.571 -154.435 75.1791 88.1552 96.5725 9.79248 PRESSAVG: 5213000 -17.4527 -15.4442 16.8391 -15.4442 2.95664 25.7986 16.8391 25.7986 21.463 GPRESSAVG: 5213000 -17.4703 -15.4422 16.5869 -14.9764 3.03577 25.7295 16.7523 25.3968 21.4563 TIMING: 5213000 CPU: 13711.3, 0.00259561/step Wall: 13711.3, 0.00259561/step, 3.45144 hours remaining, 211.324219 MB of memory in use. ENERGY: 5213000 624.2539 1899.8117 1840.9332 102.2300 -213283.8775 18209.1335 0.0000 0.0000 34697.0528 -155910.4625 300.3751 -190607.5152 -155812.1363 299.1644 -74.0240 -38.8521 561857.9605 2.3223 2.3406 PRESSURE: 5214000 -34.2477 15.6709 -7.82243 15.671 -1.41194 -116.692 -7.8216 -116.691 -144.19 GPRESSURE: 5214000 -17.2406 23.2308 -27.5482 60.3755 47.5073 -162.835 1.49871 -124.557 -106.575 PRESSAVG: 5214000 -27.033 -6.65698 -18.9105 -6.65697 23.533 -0.135659 -18.9105 -0.135623 4.93938 GPRESSAVG: 5214000 -26.7755 -6.61216 -19.1006 -6.74228 23.3684 -0.279195 -18.9699 0.138441 4.95838 TIMING: 5214000 CPU: 13713.9, 0.00258277/step Wall: 13713.9, 0.00258277/step, 3.43365 hours remaining, 211.527344 MB of memory in use. ENERGY: 5214000 662.2742 1846.6080 1843.6691 109.1318 -213290.1165 18070.5618 0.0000 0.0000 34461.3048 -156296.5667 298.3342 -190757.8716 -156195.7746 298.6155 -59.9499 -25.4360 560051.1154 0.4798 0.5171 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5215000 WRITING COORDINATES TO RESTART FILE AT STEP 5215000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5215000 -28.8273 65.6335 21.1401 65.6327 -159.308 -152.893 21.1396 -152.893 -95.9152 GPRESSURE: 5215000 -37.4635 66.9375 3.59858 95.7987 -166.424 -173.99 67.0994 -157.609 27.8591 PRESSAVG: 5215000 -17.5331 12.5316 31.0084 12.5316 -26.3053 -26.5927 31.0084 -26.5927 29.1383 GPRESSAVG: 5215000 -17.5489 12.5885 31.1506 12.5402 -26.1321 -27.3953 31.2185 -26.1128 29.0606 TIMING: 5215000 CPU: 13716.5, 0.00262041/step Wall: 13716.5, 0.00262041/step, 3.48296 hours remaining, 211.652344 MB of memory in use. ENERGY: 5215000 625.6387 1883.8319 1830.2576 100.2865 -213256.7423 18286.6255 0.0000 0.0000 34436.3287 -156093.7734 298.1179 -190530.1021 -156002.6641 297.9450 -94.6835 -58.6762 563936.2268 -4.9000 -4.8735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5215000 WRITING VELOCITIES TO RESTART FILE AT STEP 5215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5216000 34.0557 -124.135 -100.876 -124.136 24.4664 -5.70694 -100.876 -5.70736 101.748 GPRESSURE: 5216000 36.1391 -117.152 -73.7706 -69.5401 83.755 9.88747 -68.1908 71.7285 145.337 PRESSAVG: 5216000 25.0049 13.1105 12.8916 13.1105 -15.5954 2.78968 12.8916 2.78968 16.2759 GPRESSAVG: 5216000 24.8587 13.526 13.4385 13.2066 -15.4137 3.51645 12.6724 2.32296 16.2042 TIMING: 5216000 CPU: 13719.1, 0.00259665/step Wall: 13719.1, 0.00259665/step, 3.45066 hours remaining, 211.652344 MB of memory in use. ENERGY: 5216000 652.2298 1904.9539 1829.4418 109.4938 -213034.4528 18242.4256 0.0000 0.0000 34629.5600 -155666.3479 299.7908 -190295.9080 -155571.3722 298.7701 53.4233 88.4103 562105.6160 8.5618 8.5497 LDB: ============= START OF LOAD BALANCING ============== 13723.3 LDB: ============== END OF LOAD BALANCING =============== 13723.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13723.3 LDB: ============= START OF LOAD BALANCING ============== 13723.5 LDB: Largest compute 5797 load 0.024013 is 20.0% of average load 0.120338 LDB: Average compute 0.001360 is 1.1% of average load 0.120338 LDB: TIME 13723.5 LOAD: AVG 0.120338 MAX 0.163901 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.164 MB LDB: TIME 13723.5 LOAD: AVG 0.120338 MAX 0.163901 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.273 MB LDB: TIME 13723.5 LOAD: AVG 0.120338 MAX 0.163901 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13723.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13723.5 PRESSURE: 5217000 197.409 -3.81352 117.823 -3.81349 158.883 18.7887 117.823 18.787 108.3 GPRESSURE: 5217000 252.724 -18.348 129.532 29.299 138.618 106.354 116.361 -33.0082 175.727 PRESSAVG: 5217000 21.4995 5.31759 -7.66981 5.31758 17.6366 9.87406 -7.66985 9.87406 -18.1548 GPRESSAVG: 5217000 21.5385 5.31442 -8.41819 4.89656 17.5611 9.52287 -7.75131 9.64545 -18.2265 TIMING: 5217000 CPU: 13721.7, 0.00258886/step Wall: 13721.7, 0.00258886/step, 3.43958 hours remaining, 213.632812 MB of memory in use. ENERGY: 5217000 672.3424 1955.7470 1843.7958 119.7110 -213544.3635 18470.5854 0.0000 0.0000 34642.9766 -155839.2054 299.9069 -190482.1819 -155745.1528 299.1525 154.8640 189.0233 560570.8038 6.9938 6.9577 PRESSURE: 5218000 252.44 -19.287 -75.2872 -19.2865 154.235 -47.0003 -75.2878 -46.9989 102.272 GPRESSURE: 5218000 206.575 71.5231 -150.372 -117.205 253.641 -45.4663 -54.2884 -44.3785 152.757 PRESSAVG: 5218000 48.8494 -11.3795 -7.06904 -11.3795 -22.6106 -25.2803 -7.06907 -25.2803 -42.0322 GPRESSAVG: 5218000 48.4053 -11.6355 -7.02141 -11.2733 -22.1231 -25.0367 -6.85379 -25.3645 -42.1133 TIMING: 5218000 CPU: 13724.3, 0.0025935/step Wall: 13724.3, 0.0025935/step, 3.44503 hours remaining, 213.632812 MB of memory in use. ENERGY: 5218000 638.5183 1901.2194 1848.2875 114.8418 -213532.0698 18594.0095 0.0000 0.0000 34638.7959 -155796.3975 299.8707 -190435.1934 -155703.2344 299.2335 169.6487 204.3245 562376.2197 -5.2645 -5.2770 PRESSURE: 5219000 107.877 33.3873 3.04777 33.387 -168.615 -47.4961 3.04772 -47.4951 -220.234 GPRESSURE: 5219000 118.742 21.6532 59.5372 57.7414 -126.988 -42.3037 -18.522 -26.0662 -176.22 PRESSAVG: 5219000 -29.8267 12.5851 13.0264 12.5852 19.0801 -17.9168 13.0264 -17.9168 -2.14213 GPRESSAVG: 5219000 -29.3312 12.7907 12.9689 12.6869 18.5424 -18.5159 12.695 -17.4005 -2.27842 TIMING: 5219000 CPU: 13726.9, 0.0025913/step Wall: 13726.9, 0.0025913/step, 3.44139 hours remaining, 213.632812 MB of memory in use. ENERGY: 5219000 634.2254 1936.6185 1840.2924 125.7320 -213049.6055 18132.0008 0.0000 0.0000 34617.8452 -155762.8912 299.6893 -190380.7364 -155659.3608 298.8451 -93.6571 -61.4888 563020.2139 -4.2963 -4.3557 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5220000 WRITING COORDINATES TO RESTART FILE AT STEP 5220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5220000 -209.559 -161.081 -9.62196 -161.08 -198.025 178.927 -9.62228 178.929 -62.0163 GPRESSURE: 5220000 -195.471 -209.311 -12.926 -109.985 -162.739 128.307 -9.47419 204.7 -6.90637 PRESSAVG: 5220000 -36.5133 -14.2529 6.96657 -14.2528 8.88136 -25.756 6.96658 -25.756 9.05569 GPRESSAVG: 5220000 -36.4469 -14.6467 7.06554 -14.1145 8.9713 -25.3599 7.03157 -25.7195 9.08115 TIMING: 5220000 CPU: 13729.5, 0.00262703/step Wall: 13729.5, 0.00262703/step, 3.48812 hours remaining, 213.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5220000 640.7540 1891.9989 1821.1742 108.2684 -212362.4752 17901.6855 0.0000 0.0000 34607.4428 -155391.1515 299.5993 -189998.5943 -155298.5710 299.5551 -156.5332 -121.7056 562599.7609 -6.1921 -6.1315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5220000 LDB: ============= START OF LOAD BALANCING ============== 13733.7 LDB: ============== END OF LOAD BALANCING =============== 13733.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13733.7 LDB: ============= START OF LOAD BALANCING ============== 13733.9 LDB: Largest compute 5797 load 0.024192 is 20.1% of average load 0.120401 LDB: Average compute 0.001360 is 1.1% of average load 0.120401 LDB: TIME 13733.9 LOAD: AVG 0.120401 MAX 0.165509 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 13733.9 LOAD: AVG 0.120401 MAX 0.165509 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 13733.9 LOAD: AVG 0.120401 MAX 0.165509 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: ============== END OF LOAD BALANCING =============== 13733.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13733.9 PRESSURE: 5221000 -63.5803 78.2339 -16.7265 78.2326 -70.3657 66.7209 -16.7266 66.7207 36.5028 GPRESSURE: 5221000 -40.9668 103.655 -49.5133 27.0044 -18.9174 133.216 -18.0968 49.2758 60.3981 PRESSAVG: 5221000 16.7219 -3.48997 7.25789 -3.48996 -20.0511 -20.7453 7.25788 -20.7453 -4.4929 GPRESSAVG: 5221000 16.6905 -3.59425 7.30019 -3.16337 -20.1509 -20.9131 6.86783 -20.5749 -4.43371 TIMING: 5221000 CPU: 13732.1, 0.00259928/step Wall: 13732.1, 0.00259928/step, 3.45054 hours remaining, 212.226562 MB of memory in use. ENERGY: 5221000 620.2098 1869.9405 1885.0839 105.9832 -213284.0304 18381.0252 0.0000 0.0000 34575.1523 -155846.6356 299.3197 -190421.7879 -155761.2357 299.5930 -32.4811 0.1713 563812.3478 -2.6074 -2.6314 PRESSURE: 5222000 74.553 -12.5321 -267.714 -12.5333 -132.862 -116.185 -267.713 -116.187 -210.383 GPRESSURE: 5222000 81.0036 -43.5213 -313.017 51.1604 -86.4014 -141.551 -343.522 -92.0866 -164.916 PRESSAVG: 5222000 -38.4605 -14.63 23.0766 -14.6299 53.8179 6.98427 23.0766 6.98419 -7.03925 GPRESSAVG: 5222000 -38.6679 -14.4152 23.1424 -14.7559 53.7763 7.26719 23.1174 6.61019 -6.81639 TIMING: 5222000 CPU: 13734.7, 0.00258273/step Wall: 13734.7, 0.00258273/step, 3.42785 hours remaining, 212.296875 MB of memory in use. ENERGY: 5222000 675.2041 1905.8548 1855.2769 110.7515 -213033.2696 18110.6042 0.0000 0.0000 34827.1912 -155548.3868 301.5017 -190375.5780 -155454.6155 299.1989 -89.5642 -56.7712 561883.2933 2.7727 2.7640 PRESSURE: 5223000 -191.53 47.5958 246.954 47.5954 -28.2744 -131.806 246.954 -131.807 -231.131 GPRESSURE: 5223000 -138.014 52.0116 256.223 88.6158 -28.8176 -234.564 218.25 -79.0805 -189.649 PRESSAVG: 5223000 34.0989 14.92 0.56832 14.92 11.2182 -12.1408 0.56829 -12.1408 -37.2883 GPRESSAVG: 5223000 34.2701 15.1519 0.458192 14.5287 11.3681 -11.8417 0.598965 -12.4473 -37.5309 TIMING: 5223000 CPU: 13737.3, 0.00259007/step Wall: 13737.3, 0.00259007/step, 3.43688 hours remaining, 212.296875 MB of memory in use. ENERGY: 5223000 672.1533 1845.6685 1817.7859 110.1832 -212108.8130 17764.2325 0.0000 0.0000 34502.1214 -155396.6683 298.6875 -189898.7896 -155301.3736 300.0643 -150.3117 -118.8269 562603.8641 2.6763 2.7024 PRESSURE: 5224000 310.725 -13.8991 -91.3129 -13.9004 70.7179 49.7373 -91.3123 49.7387 -40.3541 GPRESSURE: 5224000 328.325 -78.386 -87.8907 4.08986 115.571 25.187 -73.2165 17.6198 0.597986 PRESSAVG: 5224000 26.2198 -12.3114 13.334 -12.3114 -5.86617 15.8136 13.3341 15.8136 -7.4652 GPRESSAVG: 5224000 26.0541 -12.2436 13.0638 -12.0727 -5.69803 15.4349 13.265 16.1377 -7.3379 TIMING: 5224000 CPU: 13739.9, 0.00259423/step Wall: 13739.9, 0.00259423/step, 3.44168 hours remaining, 212.296875 MB of memory in use. ENERGY: 5224000 627.7985 1898.6112 1838.8774 97.9115 -212500.5670 18150.3846 0.0000 0.0000 34269.1255 -155617.8583 296.6705 -189886.9838 -155528.4053 300.1601 113.6964 148.1646 561030.5645 4.2962 4.3394 LDB: ============= START OF LOAD BALANCING ============== 13744 LDB: ============== END OF LOAD BALANCING =============== 13744 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13744 LDB: ============= START OF LOAD BALANCING ============== 13744.3 LDB: Largest compute 5797 load 0.024092 is 20.0% of average load 0.120381 LDB: Average compute 0.001362 is 1.1% of average load 0.120381 LDB: TIME 13744.3 LOAD: AVG 0.120381 MAX 0.164862 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.766 MB LDB: TIME 13744.3 LOAD: AVG 0.120381 MAX 0.164862 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.766 MB LDB: TIME 13744.3 LOAD: AVG 0.120381 MAX 0.164862 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.766 MB LDB: ============== END OF LOAD BALANCING =============== 13744.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13744.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5225000 WRITING COORDINATES TO RESTART FILE AT STEP 5225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5225000 88.2092 46.0464 25.0903 46.0454 -115.199 -29.813 25.0901 -29.8127 29.3688 GPRESSURE: 5225000 121.926 -14.6192 40.9881 37.0941 -83.0188 -104.222 33.5559 -19.0271 58.5702 PRESSAVG: 5225000 16.1409 21.314 8.29033 21.3141 -13.7757 -19.1036 8.29034 -19.1037 -2.94977 GPRESSAVG: 5225000 16.0506 20.9213 8.03294 21.4255 -13.5297 -18.8529 8.33902 -19.2291 -2.967 TIMING: 5225000 CPU: 13742.5, 0.00263476/step Wall: 13742.5, 0.00263476/step, 3.49471 hours remaining, 209.593750 MB of memory in use. ENERGY: 5225000 608.3212 1918.7757 1834.7289 119.2270 -213035.9073 18100.0789 0.0000 0.0000 34694.4280 -155760.3476 300.3523 -190454.7756 -155669.3520 299.0545 0.7931 32.4924 563502.7376 -0.1949 -0.1487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5225000 PRESSURE: 5226000 -34.5522 125.377 66.5089 125.377 -41.9408 91.7375 66.5081 91.7368 -43.9264 GPRESSURE: 5226000 38.5573 82.4936 119.572 89.3188 -24.8492 119.236 110.937 -2.4131 -40.6499 PRESSAVG: 5226000 37.9915 13.1265 -0.425607 13.1264 -14.1695 -27.3543 -0.425601 -27.3543 -19.0856 GPRESSAVG: 5226000 38.3058 13.2468 -0.248585 13.2727 -14.4303 -27.5427 -0.778899 -27.3933 -19.2898 TIMING: 5226000 CPU: 13745.1, 0.00259171/step Wall: 13745.1, 0.00259171/step, 3.4369 hours remaining, 209.593750 MB of memory in use. ENERGY: 5226000 622.3210 1928.2225 1831.8967 108.7658 -212717.2896 18114.9508 0.0000 0.0000 34365.7581 -155745.3747 297.5070 -190111.1328 -155650.0370 299.1835 -40.1398 -8.9806 564031.5841 1.5788 1.5286 PRESSURE: 5227000 199.935 -170.206 43.5902 -170.206 127.906 187.46 43.5912 187.459 -32.7911 GPRESSURE: 5227000 228.811 -104.72 92.2214 -188.094 174.364 233.408 -11.0422 154.909 -9.60728 PRESSAVG: 5227000 19.5448 10.0492 8.06936 10.0491 -13.2483 20.9338 8.06938 20.9338 -5.24651 GPRESSAVG: 5227000 19.1998 9.67927 8.46196 10.3413 -12.939 21.28 8.38282 20.7452 -5.2603 TIMING: 5227000 CPU: 13747.7, 0.00258497/step Wall: 13747.7, 0.00258497/step, 3.42724 hours remaining, 209.593750 MB of memory in use. ENERGY: 5227000 676.5876 1844.0903 1835.3291 107.2586 -213237.5362 18528.0642 0.0000 0.0000 34583.7651 -155662.4412 299.3943 -190246.2064 -155561.1215 298.8022 98.3500 131.1894 560521.9638 0.3500 0.3335 PRESSURE: 5228000 -142.91 226.077 86.9755 226.078 -131.274 -49.7278 86.9747 -49.7267 84.2824 GPRESSURE: 5228000 -136.859 196.833 150.239 193.344 -125.23 55.2426 69.737 -21.5488 167.004 PRESSAVG: 5228000 0.445986 26.0286 0.216654 26.0286 27.1788 0.654263 0.216623 0.654219 -19.5832 GPRESSAVG: 5228000 0.317813 26.1079 0.0534024 25.7115 27.3871 0.310059 -0.12678 0.909365 -19.3409 TIMING: 5228000 CPU: 13750.3, 0.00258587/step Wall: 13750.3, 0.00258587/step, 3.42772 hours remaining, 209.593750 MB of memory in use. ENERGY: 5228000 677.8225 1839.5028 1869.5106 112.8289 -212726.9380 18069.4695 0.0000 0.0000 34755.2232 -155402.5806 300.8786 -190157.8038 -155304.9901 299.8330 -63.3005 -31.6948 561329.2200 2.6806 2.7880 LDB: ============= START OF LOAD BALANCING ============== 13754.4 LDB: ============== END OF LOAD BALANCING =============== 13754.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13754.4 LDB: ============= START OF LOAD BALANCING ============== 13754.7 LDB: Largest compute 5797 load 0.023942 is 19.9% of average load 0.120292 LDB: Average compute 0.001368 is 1.1% of average load 0.120292 LDB: TIME 13754.7 LOAD: AVG 0.120292 MAX 0.164231 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.129 MB LDB: TIME 13754.7 LOAD: AVG 0.120292 MAX 0.164231 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: TIME 13754.7 LOAD: AVG 0.120292 MAX 0.164231 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13754.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13754.7 PRESSURE: 5229000 -166.199 165.676 -11.0769 165.675 -155.759 -181.137 -11.0773 -181.138 -141.69 GPRESSURE: 5229000 -134.987 113.337 48.7771 196.072 -104.842 -67.11 -22.4032 -179.612 -124.999 PRESSAVG: 5229000 -25.1344 -2.81682 -3.52374 -2.81684 20.121 -6.26083 -3.52374 -6.26084 6.56287 GPRESSAVG: 5229000 -24.6757 -2.86446 -3.64596 -2.86413 20.1078 -6.12346 -3.36608 -6.35445 6.38723 TIMING: 5229000 CPU: 13752.9, 0.00260836/step Wall: 13752.9, 0.00260836/step, 3.4568 hours remaining, 211.785156 MB of memory in use. ENERGY: 5229000 683.1904 1844.2185 1854.6495 112.4443 -212432.8960 17854.8677 0.0000 0.0000 34497.1554 -155586.3703 298.6445 -190083.5257 -155490.4559 299.4028 -154.5493 -121.6096 562069.6237 0.5165 0.6064 PRESSURE: 5230000 293.826 -119.147 -95.1917 -119.146 78.7804 33.2866 -95.1917 33.287 147.114 GPRESSURE: 5230000 319.456 -19.8522 -109.42 -91.801 123.764 38.4291 -38.0144 145.117 169.022 PRESSAVG: 5230000 -17 -11.1682 -1.89454 -11.1682 31.7627 -2.73113 -1.89452 -2.73112 10.2863 GPRESSAVG: 5230000 -17.0936 -11.2197 -2.0802 -10.8829 31.6766 -2.68001 -1.83484 -2.61823 10.4794 TIMING: 5230000 CPU: 13755.5, 0.00259218/step Wall: 13755.5, 0.00259218/step, 3.43463 hours remaining, 211.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5230000 630.5629 1922.9677 1839.0371 105.4039 -212763.7416 18322.6065 0.0000 0.0000 34554.3366 -155388.8269 299.1395 -189943.1635 -155294.2891 299.9026 173.2402 204.0804 563164.9325 8.3497 8.3541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5230000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5230000 WRITING COORDINATES TO RESTART FILE AT STEP 5230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5231000 -97.2465 111.304 99.1234 111.305 201.722 -1.70271 99.1228 -1.70238 182.534 GPRESSURE: 5231000 -7.94175 106.129 23.4357 168.617 227.492 -72.3554 173.668 28.6739 174.13 PRESSAVG: 5231000 -11.2519 12.7336 -3.52819 12.7337 3.61265 -14.2662 -3.52822 -14.2662 14.0047 GPRESSAVG: 5231000 -11.0765 12.2441 -3.15503 12.6909 3.56251 -14.2939 -3.32755 -14.4302 14.0179 TIMING: 5231000 CPU: 13758.1, 0.00263471/step Wall: 13758.1, 0.00263471/step, 3.49025 hours remaining, 211.984375 MB of memory in use. ENERGY: 5231000 667.7339 1868.9588 1828.2996 128.3196 -212621.6785 18198.8599 0.0000 0.0000 34563.8700 -155365.6367 299.2221 -189929.5066 -155271.0038 300.0733 95.6697 131.2266 562188.6703 2.1218 2.1680 PRESSURE: 5232000 -73.5333 107.955 -34.7861 107.955 -76.5543 122.699 -34.7857 122.699 42.1243 GPRESSURE: 5232000 -40.6192 96.8137 -23.2105 100.311 22.5105 57.3989 -95.083 100.299 3.42424 PRESSAVG: 5232000 -24.5072 6.01276 -7.6854 6.01275 3.08323 6.93242 -7.68543 6.93244 29.296 GPRESSAVG: 5232000 -24.6823 6.60862 -8.21378 5.90037 3.11462 6.74194 -7.61521 7.21207 29.2738 TIMING: 5232000 CPU: 13760.7, 0.00259202/step Wall: 13760.7, 0.00259202/step, 3.43299 hours remaining, 211.984375 MB of memory in use. ENERGY: 5232000 645.9443 1939.9494 1839.2129 98.8655 -212672.6626 18015.7716 0.0000 0.0000 34731.2130 -155401.7060 300.6708 -190132.9190 -155310.9173 300.2585 -35.9877 -4.8948 562489.4233 2.6240 2.5687 LDB: ============= START OF LOAD BALANCING ============== 13764.9 LDB: ============== END OF LOAD BALANCING =============== 13764.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13764.9 LDB: ============= START OF LOAD BALANCING ============== 13765.1 LDB: Largest compute 5797 load 0.022282 is 18.5% of average load 0.120370 LDB: Average compute 0.001360 is 1.1% of average load 0.120370 LDB: TIME 13765.1 LOAD: AVG 0.12037 MAX 0.16611 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.461 MB LDB: TIME 13765.1 LOAD: AVG 0.12037 MAX 0.16611 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 13765.1 LOAD: AVG 0.12037 MAX 0.16611 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13765.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13765.1 PRESSURE: 5233000 283.126 155.724 -13.663 155.725 -25.409 27.85 -13.6627 27.8486 -98.9231 GPRESSURE: 5233000 353.037 177.605 -73.9868 145.491 -4.36842 -39.948 6.26334 8.03716 -96.1673 PRESSAVG: 5233000 15.5812 11.3014 10.5284 11.3014 -31.0082 50.5616 10.5284 50.5615 5.65303 GPRESSAVG: 5233000 16.0314 10.9574 10.3768 11.5852 -31.076 50.6134 10.5903 50.8069 5.45494 TIMING: 5233000 CPU: 13763.3, 0.0026023/step Wall: 13763.3, 0.0026023/step, 3.44588 hours remaining, 211.269531 MB of memory in use. ENERGY: 5233000 634.4287 1913.8833 1844.9683 112.6050 -213027.2340 18388.2729 0.0000 0.0000 34567.0341 -155566.0418 299.2495 -190133.0759 -155470.2235 299.8338 52.9311 84.1670 562210.9740 -3.2580 -3.1966 PRESSURE: 5234000 -110.647 -3.91141 9.96332 -3.91134 126.585 117.83 9.96343 117.83 -80.6801 GPRESSURE: 5234000 -98.3254 -3.0411 81.8843 23.2687 142.562 132.458 23.9554 113.702 -12.4358 PRESSAVG: 5234000 -29.4475 40.9685 6.28419 40.9685 13.778 36.9462 6.28418 36.9462 11.0065 GPRESSAVG: 5234000 -29.7996 40.9864 6.32452 41.0314 14.1428 36.703 6.49937 36.9349 10.9799 TIMING: 5234000 CPU: 13765.9, 0.00259519/step Wall: 13765.9, 0.00259519/step, 3.43574 hours remaining, 211.269531 MB of memory in use. ENERGY: 5234000 641.3157 1915.5447 1822.1906 107.6320 -213003.4077 18259.9604 0.0000 0.0000 34458.8254 -155797.9389 298.3127 -190256.7643 -155702.7910 299.6496 -21.5808 10.6002 562884.8599 -1.5543 -1.5590 PRESSURE: 5235000 -86.0722 -15.7497 94.1492 -15.7502 -48.2174 125.704 94.1499 125.702 -115.32 GPRESSURE: 5235000 20.9924 -47.3009 82.6357 -14.086 -73.8318 188.102 98.7146 78.0171 -101.241 PRESSAVG: 5235000 -2.01389 -16.4816 -6.43498 -16.4815 18.7774 -15.1729 -6.435 -15.1729 -8.76687 GPRESSAVG: 5235000 -1.4764 -16.4892 -6.03652 -16.439 18.3778 -14.8165 -6.9773 -15.7516 -9.05432 TIMING: 5235000 CPU: 13768.5, 0.00258943/step Wall: 13768.5, 0.00258943/step, 3.4274 hours remaining, 211.269531 MB of memory in use. ENERGY: 5235000 670.4214 1902.1535 1834.9443 107.8636 -213180.6439 18006.1130 0.0000 0.0000 34698.7767 -155960.3713 300.3900 -190659.1480 -155867.0872 299.0376 -83.2032 -51.3601 560184.6125 2.6655 2.6157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5235000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5235000 WRITING COORDINATES TO RESTART FILE AT STEP 5235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5236000 66.8048 -31.4693 219.806 -31.4701 215.652 203.639 219.806 203.64 -218.271 GPRESSURE: 5236000 114.34 25.0997 234.032 -86.2792 204.747 257.856 136.778 190.575 -161.579 PRESSAVG: 5236000 4.01489 6.84397 0.804814 6.84398 -4.68686 50.3291 0.804815 50.3292 0.63668 GPRESSAVG: 5236000 3.72135 7.25667 1.06614 6.58613 -4.58735 50.2539 1.46646 50.4512 0.930846 TIMING: 5236000 CPU: 13771.1, 0.00261533/step Wall: 13771.1, 0.00261533/step, 3.46096 hours remaining, 211.394531 MB of memory in use. ENERGY: 5236000 643.0635 1941.7469 1809.9783 111.2134 -213118.7377 18319.6853 0.0000 0.0000 34414.7176 -155878.3328 297.9309 -190293.0504 -155783.3186 299.0647 21.3951 52.5029 562233.8973 -0.0118 0.0216 LDB: ============= START OF LOAD BALANCING ============== 13775.3 LDB: ============== END OF LOAD BALANCING =============== 13775.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13775.3 LDB: ============= START OF LOAD BALANCING ============== 13775.5 LDB: Largest compute 5798 load 0.021732 is 18.0% of average load 0.120528 LDB: Average compute 0.001359 is 1.1% of average load 0.120528 LDB: TIME 13775.5 LOAD: AVG 0.120528 MAX 0.165495 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 13775.5 LOAD: AVG 0.120528 MAX 0.165495 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 13775.5 LOAD: AVG 0.120528 MAX 0.165495 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 13775.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13775.5 PRESSURE: 5237000 -300.336 -41.2506 42.6952 -41.2504 -58.2865 -37.9039 42.6955 -37.9039 -228.89 GPRESSURE: 5237000 -316.779 -3.8268 162.658 -113.938 -10.2111 -118.268 2.45225 25.4719 -155.959 PRESSAVG: 5237000 16.5599 -13.8285 -3.28209 -13.8285 -15.9022 33.3782 -3.28203 33.3782 8.84631 GPRESSAVG: 5237000 16.709 -14.1218 -3.31514 -13.571 -15.859 33.2146 -3.27642 33.3289 8.79392 TIMING: 5237000 CPU: 13773.7, 0.0026014/step Wall: 13773.7, 0.0026014/step, 3.44179 hours remaining, 210.558594 MB of memory in use. ENERGY: 5237000 679.0132 1932.9790 1869.4734 104.3573 -213042.2261 18019.1528 0.0000 0.0000 34479.3761 -155957.8744 298.4906 -190437.2505 -155861.3753 298.3258 -195.8374 -160.9828 562657.5756 3.1680 3.2146 PRESSURE: 5238000 -131.027 -68.3529 -68.8829 -68.3526 -51.5947 20.4695 -68.8829 20.4696 -13.0009 GPRESSURE: 5238000 -141.61 -41.0902 28.5046 -48.7583 -25.1658 117.693 -139.141 -35.7238 68.6226 PRESSAVG: 5238000 -22.3392 -30.26 0.546569 -30.26 33.3808 -0.0742474 0.546586 -0.0742427 14.5822 GPRESSAVG: 5238000 -22.3948 -30.0336 0.825617 -30.8326 33.5447 0.0374695 0.313362 0.0223792 14.591 TIMING: 5238000 CPU: 13776.3, 0.002587/step Wall: 13776.3, 0.002587/step, 3.42203 hours remaining, 210.558594 MB of memory in use. ENERGY: 5238000 658.8424 1864.9627 1871.4061 98.2218 -212909.9056 18206.1269 0.0000 0.0000 34469.4291 -155740.9165 298.4045 -190210.3456 -155644.3684 298.9789 -65.2075 -32.7177 562522.6965 8.5413 8.5803 PRESSURE: 5239000 -148.132 -93.5652 145.229 -93.5661 0.17604 -3.4907 145.228 -3.49111 80.2669 GPRESSURE: 5239000 -87.2903 -114.233 100.329 -36.7431 20.1665 -0.438287 173.143 8.89856 87.063 PRESSAVG: 5239000 -31.0137 3.0189 -2.9407 3.01889 15.4565 21.4219 -2.94069 21.4219 9.29049 GPRESSAVG: 5239000 -30.5984 2.52305 -3.42496 3.63326 15.1626 21.5478 -2.33252 21.3503 9.08656 TIMING: 5239000 CPU: 13778.9, 0.00259259/step Wall: 13778.9, 0.00259259/step, 3.4287 hours remaining, 210.816406 MB of memory in use. ENERGY: 5239000 626.7084 1831.7986 1842.4473 114.1796 -213131.0855 18157.8117 0.0000 0.0000 34525.8895 -156032.2504 298.8933 -190558.1399 -155935.3709 298.4720 -22.5630 6.6464 562166.9898 -2.0889 -2.1164 PRESSURE: 5240000 88.9914 94.4829 -42.2685 94.4836 -168.659 -47.7565 -42.2681 -47.7585 -80.5983 GPRESSURE: 5240000 72.5923 53.4367 -63.7366 38.7877 -76.962 90.3629 -91.7696 -136.297 -54.3467 PRESSAVG: 5240000 24.5164 4.94341 -30.6227 4.94341 -30.0985 -4.85311 -30.6227 -4.85305 1.91894 GPRESSAVG: 5240000 24.3231 5.57733 -30.7665 4.12911 -30.0839 -5.22414 -30.2984 -4.67972 2.40913 TIMING: 5240000 CPU: 13781.5, 0.0025927/step Wall: 13781.5, 0.0025927/step, 3.42813 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5240000 654.3009 1872.1276 1886.9679 103.8072 -213107.3814 18166.0168 0.0000 0.0000 34508.7204 -155915.4406 298.7446 -190424.1609 -155817.8958 298.8982 -53.4220 -19.5721 562218.1868 -1.2211 -1.1172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5240000 WRITING VELOCITIES TO RESTART FILE AT STEP 5240000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5240000 WRITING COORDINATES TO RESTART FILE AT STEP 5240000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 13785.7 LDB: ============== END OF LOAD BALANCING =============== 13785.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13785.7 LDB: ============= START OF LOAD BALANCING ============== 13786 LDB: Largest compute 5797 load 0.022889 is 19.0% of average load 0.120362 LDB: Average compute 0.001362 is 1.1% of average load 0.120362 LDB: TIME 13786 LOAD: AVG 0.120362 MAX 0.167879 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 13786 LOAD: AVG 0.120362 MAX 0.167879 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: TIME 13786 LOAD: AVG 0.120362 MAX 0.167879 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13786 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13786 PRESSURE: 5241000 41.2242 115.805 -3.02665 115.805 -64.7697 -4.05154 -3.02744 -4.05273 -71.0255 GPRESSURE: 5241000 124.525 112.965 56.7093 10.3888 -65.1492 -90.0002 -21.1812 68.438 -60.3663 PRESSAVG: 5241000 -13.4054 33.7971 -17.72 33.7971 -1.65291 1.7895 -17.72 1.78953 15.4444 GPRESSAVG: 5241000 -13.1217 33.8941 -17.0454 34.0421 -1.68039 1.87581 -18.1875 1.62098 15.3586 TIMING: 5241000 CPU: 13784.2, 0.0026609/step Wall: 13784.2, 0.0026609/step, 3.51756 hours remaining, 211.785156 MB of memory in use. ENERGY: 5241000 636.2289 1941.0108 1831.6749 113.8793 -213046.1585 18105.6088 0.0000 0.0000 34714.8033 -155702.9525 300.5287 -190417.7558 -155601.4125 299.0647 -31.5237 -0.3301 563380.4724 0.1287 0.1855 PRESSURE: 5242000 -99.4581 38.7082 39.449 38.7084 135.875 -29.3584 39.4496 -29.3579 23.4576 GPRESSURE: 5242000 -54.0104 91.1165 61.1766 45.902 96.6319 -2.69764 24.6735 72.2751 114.656 PRESSAVG: 5242000 -49.1287 8.85098 -6.85913 8.85102 6.61398 -3.64441 -6.85914 -3.64442 38.4821 GPRESSAVG: 5242000 -49.2374 8.99308 -7.09424 9.15424 6.62112 -3.73034 -7.2145 -3.35463 38.5706 TIMING: 5242000 CPU: 13786.8, 0.00259549/step Wall: 13786.8, 0.00259549/step, 3.43037 hours remaining, 211.785156 MB of memory in use. ENERGY: 5242000 620.6639 1860.2137 1843.8850 112.4245 -213036.3326 18275.9795 0.0000 0.0000 34436.8325 -155886.3335 298.1223 -190323.1660 -155793.1726 298.9684 19.9581 52.4259 561924.8523 -1.3442 -1.3486 PRESSURE: 5243000 290.197 -134.895 70.6126 -134.894 72.1819 -132.929 70.6132 -132.928 39.9758 GPRESSURE: 5243000 353.102 -230.702 -19.2433 -74.4172 108.48 29.6 74.8746 -164.552 40.7135 PRESSAVG: 5243000 2.60586 13.6541 23.5628 13.6542 5.68376 -4.95523 23.5628 -4.95524 6.84739 GPRESSAVG: 5243000 2.57567 13.4584 23.6236 13.7929 5.85633 -4.43746 23.6788 -5.42245 6.72347 TIMING: 5243000 CPU: 13789.3, 0.00258515/step Wall: 13789.3, 0.00258515/step, 3.41599 hours remaining, 211.785156 MB of memory in use. ENERGY: 5243000 606.2614 1920.6278 1841.8740 118.3741 -213014.3439 18321.2658 0.0000 0.0000 34442.9430 -155762.9979 298.1752 -190205.9408 -155666.0835 298.6203 134.1181 167.4318 562151.3914 5.0457 5.0518 PRESSURE: 5244000 20.7791 -43.1995 -80.0126 -43.1995 12.472 -26.1451 -80.0128 -26.1444 95.4933 GPRESSURE: 5244000 76.193 -42.0042 -54.8909 -26.028 47.842 -14.0133 -92.2022 27.852 100.861 PRESSAVG: 5244000 16.5829 15.3985 -12.1423 15.3985 -15.1908 -25.9309 -12.1423 -25.9308 -19.0716 GPRESSAVG: 5244000 16.6648 15.4376 -11.8701 15.9233 -15.072 -26.098 -12.14 -25.5288 -19.0656 TIMING: 5244000 CPU: 13791.9, 0.00259581/step Wall: 13791.9, 0.00259581/step, 3.42935 hours remaining, 211.785156 MB of memory in use. ENERGY: 5244000 643.8806 1805.7717 1830.5408 102.1770 -212882.0777 18297.9871 0.0000 0.0000 34650.2003 -155551.5203 299.9694 -190201.7206 -155460.6087 299.0398 42.9148 74.9654 563957.3990 -5.8932 -5.8243 LDB: ============= START OF LOAD BALANCING ============== 13796.1 LDB: ============== END OF LOAD BALANCING =============== 13796.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13796.1 LDB: ============= START OF LOAD BALANCING ============== 13796.3 LDB: Largest compute 5797 load 0.022545 is 18.7% of average load 0.120333 LDB: Average compute 0.001356 is 1.1% of average load 0.120333 LDB: TIME 13796.3 LOAD: AVG 0.120333 MAX 0.166457 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 13796.3 LOAD: AVG 0.120333 MAX 0.166457 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: TIME 13796.3 LOAD: AVG 0.120333 MAX 0.166457 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13796.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13796.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5245000 WRITING COORDINATES TO RESTART FILE AT STEP 5245000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5245000 79.9087 -13.9437 -46.5974 -13.9424 186.348 136.729 -46.5976 136.729 -23.9425 GPRESSURE: 5245000 143.34 -12.4286 -100.212 -1.83448 216.509 97.5597 -76.0238 106.462 -18.8446 PRESSAVG: 5245000 9.64151 20.4469 -19.6843 20.4468 -8.77964 36.1351 -19.6844 36.1351 3.64727 GPRESSAVG: 5245000 9.78529 20.7027 -19.8223 20.2419 -8.82402 36.1762 -19.3867 35.6884 3.48074 TIMING: 5245000 CPU: 13794.7, 0.00279489/step Wall: 13794.7, 0.00279489/step, 3.69159 hours remaining, 211.527344 MB of memory in use. ENERGY: 5245000 642.0807 1838.3381 1853.5756 104.9582 -213297.0488 18364.3029 0.0000 0.0000 34602.7789 -155891.0143 299.5589 -190493.7933 -155792.5557 299.0041 80.7713 113.6684 561743.8196 1.5030 1.4807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5245000 WRITING VELOCITIES TO RESTART FILE AT STEP 5245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5246000 -64.6114 -93.958 179.526 -93.9585 -18.2035 96.9038 179.527 96.9048 -141.196 GPRESSURE: 5246000 -12.9952 -22.835 164.956 -135.531 -1.85406 38.5441 114.683 173.428 -104.216 PRESSAVG: 5246000 20.1615 17.0857 6.05687 17.0857 5.14152 -23.001 6.05686 -23.0011 -23.8191 GPRESSAVG: 5246000 20.4763 16.5831 5.88275 17.4072 5.12686 -23.3207 5.76743 -22.6035 -23.7522 TIMING: 5246000 CPU: 13797.4, 0.00264041/step Wall: 13797.4, 0.00264041/step, 3.48681 hours remaining, 211.527344 MB of memory in use. ENERGY: 5246000 647.9418 1915.0254 1859.4068 113.5187 -213146.8757 18118.6636 0.0000 0.0000 34396.8389 -156095.4806 297.7761 -190492.3194 -155998.8592 298.3131 -74.6704 -39.6885 560566.8781 0.4946 0.6170 PRESSURE: 5247000 -114.213 37.1944 -81.4515 37.1938 69.2745 -90.8783 -81.4517 -90.8781 -201.327 GPRESSURE: 5247000 -62.6571 -14.3407 -99.7057 35.3509 80.3956 -45.2345 -170.489 -99.7336 -171.193 PRESSAVG: 5247000 -17.3576 -22.1253 -12.7666 -22.1253 -2.7712 -13.2692 -12.7666 -13.2691 14.1091 GPRESSAVG: 5247000 -17.5367 -21.9429 -12.1568 -21.9255 -2.87987 -12.8631 -12.6895 -13.5698 14.3265 TIMING: 5247000 CPU: 13800, 0.00258184/step Wall: 13800, 0.00258184/step, 3.40875 hours remaining, 211.527344 MB of memory in use. ENERGY: 5247000 634.0951 1844.4536 1836.6984 102.0708 -212951.4093 18108.4781 0.0000 0.0000 34243.8352 -156181.7781 296.4515 -190425.6133 -156089.5820 297.6283 -82.0883 -51.1514 561934.8422 -2.0066 -2.0300 PRESSURE: 5248000 128.572 133.184 73.8758 133.184 85.9155 -77.6809 73.8768 -77.6802 -96.5148 GPRESSURE: 5248000 121.335 192.789 19.8391 28.9426 68.1134 -31.9604 51.7783 -67.431 32.2922 PRESSAVG: 5248000 21.943 1.30337 -13.5825 1.30333 -12.4134 -30.2716 -13.5825 -30.2716 -10.5332 GPRESSAVG: 5248000 22.0728 1.51298 -13.9415 1.01015 -12.6448 -30.7722 -13.5596 -30.2868 -10.4152 TIMING: 5248000 CPU: 13802.5, 0.00259031/step Wall: 13802.5, 0.00259031/step, 3.41921 hours remaining, 211.527344 MB of memory in use. ENERGY: 5248000 602.1260 1935.3000 1848.4981 99.5053 -213147.6042 18163.2104 0.0000 0.0000 34423.4991 -156075.4654 298.0069 -190498.9645 -155983.6165 297.9600 39.3242 73.9136 560788.2963 -0.3345 -0.3291 LDB: ============= START OF LOAD BALANCING ============== 13806.7 LDB: ============== END OF LOAD BALANCING =============== 13806.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13806.7 LDB: ============= START OF LOAD BALANCING ============== 13806.9 LDB: Largest compute 5798 load 0.023320 is 19.4% of average load 0.120487 LDB: Average compute 0.001351 is 1.1% of average load 0.120487 LDB: TIME 13806.9 LOAD: AVG 0.120487 MAX 0.168379 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.371 MB LDB: TIME 13806.9 LOAD: AVG 0.120487 MAX 0.168379 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.371 MB LDB: TIME 13806.9 LOAD: AVG 0.120487 MAX 0.168379 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.371 MB LDB: ============== END OF LOAD BALANCING =============== 13807 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13807 PRESSURE: 5249000 -51.2621 -205.365 73.8844 -205.365 145.088 52.3237 73.8846 52.3228 263.962 GPRESSURE: 5249000 18.5956 -120.042 73.8302 -254.805 184.275 77.0112 105.683 -28.935 247.413 PRESSAVG: 5249000 20.4936 9.7666 24.0573 9.76658 -12.9364 -10.6058 24.0574 -10.6059 -6.20021 GPRESSAVG: 5249000 20.7272 9.64208 23.8553 9.63022 -13.0464 -10.5915 23.8071 -10.6531 -6.51399 TIMING: 5249000 CPU: 13805.1, 0.00259982/step Wall: 13805.1, 0.00259982/step, 3.43104 hours remaining, 210.757812 MB of memory in use. ENERGY: 5249000 623.5343 1913.5576 1837.3724 92.4468 -213194.2758 18359.8473 0.0000 0.0000 34417.0524 -155950.4649 297.9511 -190367.5173 -155857.7170 298.1692 119.2624 150.0945 559790.6827 0.4523 0.3890 PRESSURE: 5250000 -4.18882 27.6409 -23.1959 27.6412 -140.059 8.40217 -23.1957 8.40133 -344.98 GPRESSURE: 5250000 16.1871 -13.8837 28.2014 56.3338 -102.414 49.8353 18.6278 -143.099 -315.387 PRESSAVG: 5250000 -18.2462 1.41723 9.92658 1.41722 48.787 4.25868 9.92662 4.25863 6.35081 GPRESSAVG: 5250000 -18.1999 0.999025 9.79607 2.23566 48.7289 4.15496 9.32587 4.26558 6.5646 TIMING: 5250000 CPU: 13807.7, 0.00259256/step Wall: 13807.7, 0.00259256/step, 3.42073 hours remaining, 210.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5250000 646.5421 1878.4937 1834.2532 111.8100 -212794.9663 17997.1414 0.0000 0.0000 34424.5561 -155902.1698 298.0160 -190326.7259 -155801.6994 298.8964 -163.0757 -133.8711 562586.0298 12.2972 12.3645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5250000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5250000 WRITING COORDINATES TO RESTART FILE AT STEP 5250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5251000 162.824 -29.6812 117.525 -29.6798 -65.5725 79.7676 117.526 79.7671 -71.652 GPRESSURE: 5251000 204.232 -28.4686 -12.8141 -21.6717 -76.6689 105.688 142.792 35.8859 3.1828 PRESSAVG: 5251000 6.86113 -13.9712 -5.20797 -13.9712 5.25191 10.9972 -5.20799 10.9972 -12.1146 GPRESSAVG: 5251000 7.12088 -13.4455 -5.1439 -14.8629 5.25342 10.6074 -4.52109 10.7255 -12.0683 TIMING: 5251000 CPU: 13810.4, 0.00263828/step Wall: 13810.4, 0.00263828/step, 3.48033 hours remaining, 210.960938 MB of memory in use. ENERGY: 5251000 617.4508 1912.3866 1824.1046 108.0692 -212969.9881 18221.5515 0.0000 0.0000 34612.2046 -155674.2209 299.6405 -190286.4254 -155578.7698 299.3586 8.5332 43.5819 561113.4853 -0.0005 0.1020 PRESSURE: 5252000 -242.437 45.5159 -189.117 45.5168 -154.727 72.8861 -189.116 72.886 -303.866 GPRESSURE: 5252000 -206.648 66.2776 -141.986 -84.8684 -101.313 35.3428 -196.644 122.963 -288.92 PRESSAVG: 5252000 20.784 -13.514 4.20851 -13.5141 2.46375 13.1162 4.20851 13.1162 -20.2597 GPRESSAVG: 5252000 20.7986 -13.7286 4.28535 -13.245 2.6204 13.6036 3.5815 12.8369 -20.1534 TIMING: 5252000 CPU: 13813, 0.00259505/step Wall: 13813, 0.00259505/step, 3.42258 hours remaining, 210.960938 MB of memory in use. ENERGY: 5252000 649.7562 1916.5391 1856.7823 120.0419 -212433.4978 17952.7488 0.0000 0.0000 34453.0501 -155484.5794 298.2627 -189937.6295 -155395.7894 299.7313 -233.6766 -198.9602 563942.6690 0.9960 1.0885 LDB: ============= START OF LOAD BALANCING ============== 13817.1 LDB: ============== END OF LOAD BALANCING =============== 13817.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13817.1 LDB: ============= START OF LOAD BALANCING ============== 13817.4 LDB: Largest compute 5797 load 0.021477 is 17.8% of average load 0.120405 LDB: Average compute 0.001355 is 1.1% of average load 0.120405 LDB: TIME 13817.4 LOAD: AVG 0.120405 MAX 0.167776 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 13817.4 LOAD: AVG 0.120405 MAX 0.167776 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 13817.4 LOAD: AVG 0.120405 MAX 0.167776 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13817.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13817.4 PRESSURE: 5253000 140.159 293.4 -113.279 293.4 30.2535 -65.1232 -113.279 -65.1222 -388.647 GPRESSURE: 5253000 137.173 270.294 -213.284 225.02 111.308 -5.57516 -121.127 -102.583 -367.961 PRESSAVG: 5253000 -21.8292 -20.4663 6.02184 -20.4663 17.7513 -7.8535 6.02185 -7.85349 14.3186 GPRESSAVG: 5253000 -22.1673 -20.232 5.81352 -20.595 17.8248 -8.21759 6.47026 -7.39773 14.5326 TIMING: 5253000 CPU: 13815.6, 0.0026256/step Wall: 13815.6, 0.0026256/step, 3.46215 hours remaining, 211.527344 MB of memory in use. ENERGY: 5253000 653.7354 1920.8777 1813.9287 116.0072 -212704.3257 18045.4526 0.0000 0.0000 34508.9271 -155645.3971 298.7464 -190154.3242 -155552.4738 299.9042 -72.7447 -39.8267 560684.2277 3.4135 3.3967 PRESSURE: 5254000 -47.0682 21.7767 -186.715 21.7759 10.7288 47.054 -186.715 47.0554 -86.6227 GPRESSURE: 5254000 -18.6653 105.025 -112.336 -84.1638 71.0253 46.1547 -197.406 42.3941 -67.2196 PRESSAVG: 5254000 42.3299 -0.097393 8.46067 -0.0974037 -9.89731 32.7821 8.46068 32.7821 -22.5683 GPRESSAVG: 5254000 42.9023 -0.309407 9.08575 0.319398 -9.89775 32.4335 8.09249 32.9417 -23.2773 TIMING: 5254000 CPU: 13818.2, 0.00258662/step Wall: 13818.2, 0.00258662/step, 3.41002 hours remaining, 211.597656 MB of memory in use. ENERGY: 5254000 629.6904 1928.4549 1834.1198 108.9673 -212600.9390 17950.9798 0.0000 0.0000 34717.3715 -155431.3554 300.5510 -190148.7268 -155342.1065 299.4090 -40.9873 -4.9532 561544.7229 3.2881 3.2424 PRESSURE: 5255000 -212.746 -32.6353 -108.483 -32.6352 83.8693 70.9319 -108.484 70.9312 -152.335 GPRESSURE: 5255000 -180.331 18.3752 -141.992 -79.7253 155.058 19.0641 -90.0726 86.0844 -158.706 PRESSAVG: 5255000 1.33295 -24.8917 -10.1161 -24.8917 -19.1624 -8.3599 -10.1161 -8.35984 14.7882 GPRESSAVG: 5255000 1.17513 -24.8922 -11.0831 -24.8384 -19.1522 -8.28448 -9.63414 -8.65775 14.9016 TIMING: 5255000 CPU: 13820.8, 0.00260027/step Wall: 13820.8, 0.00260027/step, 3.4273 hours remaining, 211.597656 MB of memory in use. ENERGY: 5255000 638.4538 1896.7342 1850.1928 103.6881 -213088.8677 18071.8787 0.0000 0.0000 34685.6532 -155842.2668 300.2764 -190527.9201 -155748.2119 299.3299 -93.7374 -61.3263 561642.8330 -1.0137 -1.0252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5255000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5255000 WRITING COORDINATES TO RESTART FILE AT STEP 5255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5256000 242.501 -0.795032 93.2681 -0.796461 36.9405 13.2974 93.2686 13.2981 172.449 GPRESSURE: 5256000 254.449 24.6161 153.004 -54.5409 48.6894 60.7765 84.4347 -39.275 238.477 PRESSAVG: 5256000 -17.1234 -21.0904 1.64395 -21.0904 12.0636 -3.80694 1.64396 -3.80697 -1.80201 GPRESSAVG: 5256000 -16.9482 -21.1638 2.25481 -21.1199 11.9937 -3.19993 1.1423 -3.95164 -1.80652 TIMING: 5256000 CPU: 13823.4, 0.00260954/step Wall: 13823.4, 0.00260954/step, 3.4388 hours remaining, 211.597656 MB of memory in use. ENERGY: 5256000 648.1310 1890.4211 1858.6276 106.0376 -213254.5103 18261.3364 0.0000 0.0000 34757.9307 -155732.0259 300.9021 -190489.9566 -155635.8928 298.7187 150.6302 180.5384 560990.9239 -2.2873 -2.2537 LDB: ============= START OF LOAD BALANCING ============== 13827.5 LDB: ============== END OF LOAD BALANCING =============== 13827.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13827.5 LDB: ============= START OF LOAD BALANCING ============== 13827.8 LDB: Largest compute 5797 load 0.022576 is 18.8% of average load 0.120340 LDB: Average compute 0.001358 is 1.1% of average load 0.120340 LDB: TIME 13827.8 LOAD: AVG 0.12034 MAX 0.170253 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 13827.8 LOAD: AVG 0.12034 MAX 0.170253 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 13827.8 LOAD: AVG 0.12034 MAX 0.170253 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: ============== END OF LOAD BALANCING =============== 13827.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13827.8 PRESSURE: 5257000 266.971 72.3435 128.516 72.3433 28.4599 64.017 128.516 64.0177 6.58849 GPRESSURE: 5257000 230.566 15.0442 162.71 128.68 100.87 71.9536 118.82 119.723 71.723 PRESSAVG: 5257000 -10.7049 19.3515 -26.403 19.3515 8.37515 -31.3874 -26.403 -31.3874 9.32295 GPRESSAVG: 5257000 -10.9424 19.6239 -26.7995 18.8842 8.26281 -31.1641 -26.1582 -31.7192 9.32211 TIMING: 5257000 CPU: 13826, 0.00261507/step Wall: 13826, 0.00261507/step, 3.44536 hours remaining, 211.324219 MB of memory in use. ENERGY: 5257000 643.7100 1886.5504 1804.4658 101.6297 -213053.0364 18411.7773 0.0000 0.0000 34596.3806 -155608.5226 299.5035 -190204.9032 -155513.9283 299.3758 100.6732 134.3862 563086.6855 2.3311 2.2142 PRESSURE: 5258000 12.9048 -28.9901 -120.032 -28.9907 -41.3986 59.3276 -120.032 59.3271 -190.057 GPRESSURE: 5258000 16.6422 -10.4863 -82.5084 -18.0627 -20.5071 -1.13798 -81.972 15.1894 -131.149 PRESSAVG: 5258000 12.0367 0.969103 -4.30329 0.9691 -12.1279 15.6044 -4.30332 15.6043 16.8776 GPRESSAVG: 5258000 12.2156 0.689161 -4.3587 1.09026 -12.2699 14.968 -4.25438 16.1202 16.7801 TIMING: 5258000 CPU: 13828.6, 0.00258997/step Wall: 13828.6, 0.00258997/step, 3.41157 hours remaining, 211.324219 MB of memory in use. ENERGY: 5258000 607.1037 1861.2201 1816.3413 115.1024 -212619.2089 17864.7358 0.0000 0.0000 34549.3136 -155805.3919 299.0961 -190354.7055 -155706.3148 299.1147 -72.8504 -45.0046 560991.9980 5.5955 5.5753 PRESSURE: 5259000 -103.296 -38.5775 -48.5426 -38.5781 -283.329 162.494 -48.5427 162.494 -68.4877 GPRESSURE: 5259000 -83.6937 36.1194 -219.423 -49.5514 -221.453 149.925 2.08742 132.201 -51.7804 PRESSAVG: 5259000 29.2696 -26.5723 2.89229 -26.5723 13.7927 -4.45033 2.89231 -4.45032 -13.1213 GPRESSAVG: 5259000 29.0222 -26.2969 3.42951 -26.5113 13.8773 -4.18574 2.54797 -4.70863 -12.7623 TIMING: 5259000 CPU: 13831.2, 0.00258835/step Wall: 13831.2, 0.00258835/step, 3.40871 hours remaining, 211.324219 MB of memory in use. ENERGY: 5259000 635.2029 1871.2366 1813.7602 111.8613 -213103.3918 17989.5970 0.0000 0.0000 34742.5518 -155939.1820 300.7689 -190681.7338 -155845.3024 298.6628 -151.7043 -118.9756 561918.3689 9.9803 10.0457 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5260000 WRITING COORDINATES TO RESTART FILE AT STEP 5260000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5260000 -57.7943 65.9007 -100.218 65.9007 -95.8743 93.3482 -100.218 93.3486 -264.879 GPRESSURE: 5260000 -65.1504 51.9162 -64.5106 88.1108 -40.4867 34.9858 -91.1673 106.145 -210.302 PRESSAVG: 5260000 1.98938 -18.4506 -1.63263 -18.4506 -26.1207 26.4396 -1.63262 26.4396 36.136 GPRESSAVG: 5260000 2.14968 -18.8306 -1.66831 -18.5552 -26.4093 26.2641 -1.23505 26.8202 36.1424 TIMING: 5260000 CPU: 13833.8, 0.00266029/step Wall: 13833.8, 0.00266029/step, 3.50271 hours remaining, 211.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5260000 632.7602 1835.5526 1860.7591 100.0880 -213143.6037 18314.1591 0.0000 0.0000 34331.5497 -156068.7349 297.2109 -190400.2847 -155974.6321 298.4531 -139.5158 -105.3131 564201.0289 4.0016 3.9609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5260000 WRITING VELOCITIES TO RESTART FILE AT STEP 5260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13838 LDB: ============== END OF LOAD BALANCING =============== 13838 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13838 LDB: ============= START OF LOAD BALANCING ============== 13838.3 LDB: Largest compute 5797 load 0.023463 is 19.5% of average load 0.120496 LDB: Average compute 0.001352 is 1.1% of average load 0.120496 LDB: TIME 13838.3 LOAD: AVG 0.120496 MAX 0.168633 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 13838.3 LOAD: AVG 0.120496 MAX 0.168633 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 13838.3 LOAD: AVG 0.120496 MAX 0.168633 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: ============== END OF LOAD BALANCING =============== 13838.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13838.3 PRESSURE: 5261000 -264.82 116.755 -60.6617 116.755 -195.959 115.475 -60.66 115.474 32.8159 GPRESSURE: 5261000 -217.932 70.8463 -52.995 68.67 -140.12 69.8667 -65.227 244.342 31.8225 PRESSAVG: 5261000 0.921314 -12.7683 -27.6331 -12.7683 3.41814 2.55673 -27.6331 2.55671 2.66629 GPRESSAVG: 5261000 1.14273 -12.4352 -27.9183 -12.9079 3.40341 2.71585 -27.9442 2.52683 2.30733 TIMING: 5261000 CPU: 13836.5, 0.00261737/step Wall: 13836.5, 0.00261737/step, 3.44547 hours remaining, 211.328125 MB of memory in use. ENERGY: 5261000 642.1563 1863.4186 1849.9470 109.4353 -213184.7120 18166.5438 0.0000 0.0000 34772.8918 -155780.3193 301.0316 -190553.2111 -155689.0624 298.6181 -142.6543 -108.7433 562539.4242 2.3353 2.2845 PRESSURE: 5262000 96.1703 -99.5963 -7.99783 -99.5945 -182.713 -126.656 -7.99897 -126.656 -110.098 GPRESSURE: 5262000 84.2007 -98.533 -25.4816 -111.291 -161.651 -161.492 103.09 -25.9926 -16.6836 PRESSAVG: 5262000 17.934 -50.6335 -11.1271 -50.6335 -17.8405 2.6446 -11.1271 2.64462 -13.7044 GPRESSAVG: 5262000 17.7515 -50.9783 -11.4129 -50.8784 -17.6541 2.7629 -10.5559 2.76208 -13.7751 TIMING: 5262000 CPU: 13839.1, 0.00260578/step Wall: 13839.1, 0.00260578/step, 3.42949 hours remaining, 211.328125 MB of memory in use. ENERGY: 5262000 630.2398 1862.9749 1840.4837 96.8305 -212789.2365 18083.2501 0.0000 0.0000 34458.0291 -155817.4284 298.3058 -190275.4575 -155727.9444 298.7820 -65.5470 -31.3781 562890.6377 -4.5370 -4.5592 PRESSURE: 5263000 101.827 25.2865 -116.093 25.287 68.6923 92.1579 -116.093 92.1581 -7.92805 GPRESSURE: 5263000 116.918 71.1739 -140.304 -38.2759 102.379 25.8586 -68.5088 100.911 34.8719 PRESSAVG: 5263000 5.15987 38.9396 -0.28228 38.9396 -29.948 -3.90909 -0.282244 -3.9091 9.68334 GPRESSAVG: 5263000 5.15446 39.2714 -0.132777 39.2101 -30.0419 -4.40113 -0.709564 -3.83124 10.0061 TIMING: 5263000 CPU: 13841.7, 0.00259397/step Wall: 13841.7, 0.00259397/step, 3.41323 hours remaining, 211.328125 MB of memory in use. ENERGY: 5263000 628.3249 1917.9079 1849.1061 103.4663 -213112.9111 18234.2140 0.0000 0.0000 34464.2121 -155915.6798 298.3593 -190379.8919 -155819.3023 298.9672 54.1972 84.7231 559767.4860 -5.0349 -4.9604 PRESSURE: 5264000 -184.743 -33.5218 -27.32 -33.5214 -153.688 17.3488 -27.3191 17.3485 -3.73684 GPRESSURE: 5264000 -170.753 -81.3691 55.9739 5.49094 -107.906 -18.0138 -89.1996 -11.731 36.2673 PRESSAVG: 5264000 52.4586 4.88601 -18.1703 4.88606 4.86706 -7.86471 -18.1703 -7.86473 -46.2548 GPRESSAVG: 5264000 52.4034 5.38039 -18.1402 4.6204 4.84142 -8.01431 -17.8548 -7.75634 -46.4016 TIMING: 5264000 CPU: 13844.3, 0.00259119/step Wall: 13844.3, 0.00259119/step, 3.40886 hours remaining, 211.328125 MB of memory in use. ENERGY: 5264000 656.0845 1887.3374 1843.6955 101.3738 -212911.5830 17930.4508 0.0000 0.0000 34609.1130 -155883.5280 299.6138 -190492.6409 -155793.9332 298.7899 -114.0560 -80.7970 561904.0887 3.6903 3.6144 LDB: ============= START OF LOAD BALANCING ============== 13848.4 LDB: ============== END OF LOAD BALANCING =============== 13848.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13848.4 LDB: ============= START OF LOAD BALANCING ============== 13848.7 LDB: Largest compute 5797 load 0.023530 is 19.6% of average load 0.120344 LDB: Average compute 0.001351 is 1.1% of average load 0.120344 LDB: TIME 13848.7 LOAD: AVG 0.120344 MAX 0.168647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 13848.7 LOAD: AVG 0.120344 MAX 0.168647 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 13848.7 LOAD: AVG 0.120344 MAX 0.168647 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13848.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13848.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5265000 WRITING COORDINATES TO RESTART FILE AT STEP 5265000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5265000 64.1662 49.0674 -29.1251 49.068 97.9495 5.35702 -29.1255 5.35625 -39.2857 GPRESSURE: 5265000 99.0457 66.3914 -1.9029 20.8901 132.652 -49.3016 -57.8612 -8.8776 -5.62403 PRESSAVG: 5265000 35.8601 35.4123 1.24229 35.4123 -36.0484 -1.03995 1.2423 -1.03999 4.46469 GPRESSAVG: 5265000 35.8365 35.3902 1.10759 35.5048 -36.1814 -1.285 1.00145 -1.17972 4.675 TIMING: 5265000 CPU: 13846.9, 0.00261436/step Wall: 13846.9, 0.00261436/step, 3.43861 hours remaining, 211.218750 MB of memory in use. ENERGY: 5265000 627.5636 1839.4548 1822.7098 108.7778 -213172.6080 18246.7180 0.0000 0.0000 34577.8987 -155949.4854 299.3435 -190527.3841 -155854.5695 298.7077 40.9434 75.3578 560657.3203 1.4255 1.4434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5265000 WRITING VELOCITIES TO RESTART FILE AT STEP 5265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5266000 -131.769 6.70861 -129.114 6.70867 -257.959 94.265 -129.115 94.2664 -390.081 GPRESSURE: 5266000 -19.6451 96.6675 -134.808 -80.3057 -234.987 108.597 -74.2972 114.72 -417.839 PRESSAVG: 5266000 13.0787 -1.9773 3.24748 -1.97731 -16.5507 -11.532 3.24747 -11.532 9.0941 GPRESSAVG: 5266000 13.1728 -1.65979 3.85207 -2.15601 -16.4426 -11.0571 3.13623 -11.4899 8.91146 TIMING: 5266000 CPU: 13849.5, 0.00259292/step Wall: 13849.5, 0.00259292/step, 3.40969 hours remaining, 211.218750 MB of memory in use. ENERGY: 5266000 624.1373 1848.8087 1815.4180 114.8582 -212838.8739 17803.8920 0.0000 0.0000 34640.2337 -155991.5260 299.8832 -190631.7597 -155889.1753 298.5445 -259.9365 -224.1572 561498.5728 1.8740 1.8805 PRESSURE: 5267000 30.2857 148.5 89.2189 148.5 -54.9234 -91.7458 89.2191 -91.7451 -115.046 GPRESSURE: 5267000 43.2681 75.8407 134.318 163.734 5.33076 -12.4012 -72.9244 -122.86 -94.554 PRESSAVG: 5267000 25.1802 -3.38538 5.09444 -3.38535 22.2653 -3.87326 5.09442 -3.87328 -39.8388 GPRESSAVG: 5267000 25.1004 -3.6557 4.78641 -3.12224 22.5788 -3.93337 5.14473 -3.31265 -40.0677 TIMING: 5267000 CPU: 13852.1, 0.00258899/step Wall: 13852.1, 0.00258899/step, 3.4038 hours remaining, 211.218750 MB of memory in use. ENERGY: 5267000 658.2370 1882.7628 1862.8113 114.3834 -212749.4502 17988.2373 0.0000 0.0000 34409.6678 -155833.3506 297.8871 -190243.0184 -155741.2173 298.2530 -46.5612 -15.3184 563132.9344 2.5356 2.5372 PRESSURE: 5268000 108.595 -40.5833 -23.8523 -40.5848 119.89 6.81437 -23.8531 6.81396 -92.4514 GPRESSURE: 5268000 114.944 -38.5037 -113.69 40.0922 130.569 -4.06737 53.2933 -75.6792 -13.7103 PRESSAVG: 5268000 5.64131 1.06366 15.885 1.06363 20.4236 29.3239 15.885 29.3238 -5.8509 GPRESSAVG: 5268000 6.1005 0.684539 15.8923 1.02413 20.0531 29.7896 15.8639 28.6629 -5.91661 TIMING: 5268000 CPU: 13854.6, 0.0025957/step Wall: 13854.6, 0.0025957/step, 3.4119 hours remaining, 211.218750 MB of memory in use. ENERGY: 5268000 600.7185 1895.2812 1846.6446 105.0608 -212891.6729 18094.7033 0.0000 0.0000 34397.7537 -155951.5109 297.7840 -190349.2645 -155864.3894 298.1585 45.3444 77.2677 560730.8220 6.7380 6.7457 LDB: ============= START OF LOAD BALANCING ============== 13858.8 LDB: ============== END OF LOAD BALANCING =============== 13858.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13858.8 LDB: ============= START OF LOAD BALANCING ============== 13859.1 LDB: Largest compute 5798 load 0.023438 is 19.5% of average load 0.120371 LDB: Average compute 0.001350 is 1.1% of average load 0.120371 LDB: TIME 13859.1 LOAD: AVG 0.120371 MAX 0.171456 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.043 MB LDB: TIME 13859.1 LOAD: AVG 0.120371 MAX 0.171456 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 13859.1 LOAD: AVG 0.120371 MAX 0.171456 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13859.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13859.1 PRESSURE: 5269000 140.627 98.2737 95.9215 98.2726 61.7461 83.836 95.9213 83.8353 -155.231 GPRESSURE: 5269000 149.255 101.983 36.9977 101.573 142.427 164.623 46.2304 74.8168 -139.244 PRESSAVG: 5269000 24.4318 12.761 27.4187 12.761 1.94249 25.8208 27.4187 25.8208 -14.5576 GPRESSAVG: 5269000 24.2248 13.6202 27.6068 12.2464 2.00887 25.5721 27.2986 25.9633 -14.55 TIMING: 5269000 CPU: 13857.3, 0.00260451/step Wall: 13857.3, 0.00260451/step, 3.42276 hours remaining, 212.683594 MB of memory in use. ENERGY: 5269000 628.1453 1867.4091 1870.1778 105.1494 -213227.7668 18119.3134 0.0000 0.0000 34556.1293 -156081.4425 299.1551 -190637.5717 -155983.3185 298.2807 15.7139 50.8130 561592.1929 3.9389 3.8946 PRESSURE: 5270000 427.543 -154.833 -48.7032 -154.833 -164.371 40.2289 -48.7032 40.2294 181.075 GPRESSURE: 5270000 490.523 -174.45 -17.8926 -28.7314 -134.308 -33.772 -69.7682 12.6013 180.707 PRESSAVG: 5270000 -2.75238 15.9448 -18.4768 15.9448 -5.77233 13.4423 -18.4769 13.4423 -2.67502 GPRESSAVG: 5270000 -2.52704 15.8786 -18.6535 16.3103 -5.90881 13.5886 -17.7098 13.5892 -2.627 TIMING: 5270000 CPU: 13859.8, 0.002591/step Wall: 13859.8, 0.002591/step, 3.40429 hours remaining, 212.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5270000 636.9488 1918.8751 1830.4837 91.8368 -213343.7517 18471.3111 0.0000 0.0000 34104.0113 -156290.2850 295.2410 -190394.2963 -156203.8008 298.0766 148.0822 178.9738 561735.7529 -3.7332 -3.6876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5270000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5270000 WRITING COORDINATES TO RESTART FILE AT STEP 5270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5271000 -230.002 -13.8148 -43.8159 -13.8151 220.201 -105.629 -43.8154 -105.631 -56.1244 GPRESSURE: 5271000 -218.843 -38.027 -40.4526 -82.2412 259.373 -209.46 -75.8113 -61.7493 -8.69897 PRESSAVG: 5271000 13.4602 -10.1477 2.5853 -10.1477 13.3176 -3.96452 2.58529 -3.96443 -12.4913 GPRESSAVG: 5271000 13.4475 -10.3416 2.69608 -10.2637 13.3694 -4.29029 2.3746 -3.93483 -12.5812 TIMING: 5271000 CPU: 13862.5, 0.00261502/step Wall: 13862.5, 0.00261502/step, 3.43511 hours remaining, 212.898438 MB of memory in use. ENERGY: 5271000 636.6268 1891.6517 1832.7383 113.3994 -213108.3352 18173.4527 0.0000 0.0000 34395.2432 -156065.2231 297.7623 -190460.4663 -155978.9337 297.8657 -21.9753 10.6102 560555.6772 4.7622 4.7452 PRESSURE: 5272000 -163.603 -34.639 110.466 -34.6389 -36.4645 -123.806 110.465 -123.805 214.835 GPRESSURE: 5272000 -90.8843 -21.9637 130.411 -71.0471 0.18878 -96.0514 180.269 -84.9141 197.627 PRESSAVG: 5272000 -1.50992 -5.53865 -26.6831 -5.53864 -3.68946 -21.281 -26.6831 -21.2811 16.0109 GPRESSAVG: 5272000 -1.57536 -5.33859 -26.4278 -5.61315 -3.53931 -21.0707 -27.0833 -21.4015 15.9301 TIMING: 5272000 CPU: 13865, 0.00258712/step Wall: 13865, 0.00258712/step, 3.39775 hours remaining, 212.898438 MB of memory in use. ENERGY: 5272000 682.7253 1987.7811 1861.7755 92.1075 -212840.6044 18141.6405 0.0000 0.0000 34597.3024 -155477.2721 299.5115 -190074.5745 -155383.0989 299.0675 4.9224 35.6437 562633.1708 3.6038 3.6051 LDB: ============= START OF LOAD BALANCING ============== 13869.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13869.2 LDB: =============== DONE WITH MIGRATION ================ 13869.2 LDB: ============= START OF LOAD BALANCING ============== 13869.5 LDB: Largest compute 5797 load 0.024740 is 20.6% of average load 0.120369 LDB: Average compute 0.001355 is 1.1% of average load 0.120369 LDB: TIME 13869.5 LOAD: AVG 0.120369 MAX 0.168442 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.855 MB LDB: TIME 13869.5 LOAD: AVG 0.120369 MAX 0.168442 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: TIME 13869.5 LOAD: AVG 0.120369 MAX 0.168442 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: ============== END OF LOAD BALANCING =============== 13869.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13869.5 PRESSURE: 5273000 -100.715 9.53737 126.655 9.53661 -183.281 -27.6372 126.657 -27.6374 0.274265 GPRESSURE: 5273000 4.35515 59.3121 115.146 -50.888 -227.955 -62.3482 174.934 -23.1526 44.1443 PRESSAVG: 5273000 37.3921 -33.5212 21.8175 -33.5212 -31.4585 -15.0789 21.8175 -15.0789 -22.6671 GPRESSAVG: 5273000 37.2144 -33.6885 22.006 -33.7294 -31.331 -14.6814 21.7026 -15.1425 -22.2873 TIMING: 5273000 CPU: 13867.7, 0.00261318/step Wall: 13867.7, 0.00261318/step, 3.43124 hours remaining, 213.773438 MB of memory in use. ENERGY: 5273000 630.4533 1837.1926 1839.0507 120.4257 -212373.8422 17869.5312 0.0000 0.0000 34854.9959 -155222.1928 301.7424 -190077.1887 -155125.4279 300.1204 -94.5739 -59.8186 563206.2748 -5.5779 -5.4680 PRESSURE: 5274000 56.5197 -278.868 15.7073 -278.867 106.208 -9.78001 15.7076 -9.7796 -185.22 GPRESSURE: 5274000 112.456 -217.393 -12.8072 -321.274 155.327 20.5526 69.3245 -25.0991 -181.148 PRESSAVG: 5274000 0.528763 1.36021 50.1337 1.36017 -2.53958 -16.1424 50.1337 -16.1424 -7.67542 GPRESSAVG: 5274000 0.619799 0.989049 49.6102 1.52549 -2.43685 -16.5814 50.3455 -15.7479 -7.88128 TIMING: 5274000 CPU: 13870.3, 0.00260419/step Wall: 13870.3, 0.00260419/step, 3.41873 hours remaining, 213.972656 MB of memory in use. ENERGY: 5274000 632.6032 1875.4640 1859.7562 123.5198 -212653.1601 18177.5854 0.0000 0.0000 34420.9864 -155563.2450 297.9851 -189984.2314 -155475.8318 299.8775 -7.4975 28.8781 563129.6499 -3.2287 -3.2328 PRESSURE: 5275000 -167.903 185.628 228.386 185.627 -111.599 40.2106 228.386 40.2092 -157.957 GPRESSURE: 5275000 -93.762 224.604 335.418 140.082 -140.703 74.1598 207.964 51.1659 -110.098 PRESSAVG: 5275000 -17.0962 12.3564 36.2984 12.3564 -9.26899 -23.9622 36.2984 -23.9622 39.5821 GPRESSAVG: 5275000 -17.0862 12.8528 36.3555 12.4101 -9.23933 -23.7311 36.0079 -23.9956 39.4704 TIMING: 5275000 CPU: 13872.9, 0.00260215/step Wall: 13872.9, 0.00260215/step, 3.41532 hours remaining, 213.972656 MB of memory in use. ENERGY: 5275000 656.8686 1834.9769 1893.8692 110.0872 -212812.8076 17976.9481 0.0000 0.0000 34737.9290 -155602.1286 300.7289 -190340.0576 -155502.8993 299.3044 -145.8195 -114.8547 561613.4421 4.4056 4.3816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5275000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5275000 WRITING COORDINATES TO RESTART FILE AT STEP 5275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5276000 -95.4722 -11.9665 67.3904 -11.9668 -16.8215 16.543 67.3888 16.5416 56.9825 GPRESSURE: 5276000 -105.942 -16.7361 144.211 -17.2511 -5.3029 79.1131 29.5812 59.2621 151.833 PRESSAVG: 5276000 -43.5805 14.4748 44.6524 14.4747 14.1954 -11.9571 44.6524 -11.9571 31.4672 GPRESSAVG: 5276000 -43.5774 14.1962 44.6704 14.5816 14.2136 -12.1651 44.4254 -11.5519 31.1647 TIMING: 5276000 CPU: 13875.5, 0.00267347/step Wall: 13875.5, 0.00267347/step, 3.50818 hours remaining, 213.972656 MB of memory in use. ENERGY: 5276000 640.5876 1865.7127 1847.4612 102.8454 -212606.0216 17988.5469 0.0000 0.0000 34549.7050 -155611.1628 299.0995 -190160.8679 -155507.4831 299.3160 -18.4371 13.5293 562490.4506 0.6941 0.6003 LDB: ============= START OF LOAD BALANCING ============== 13879.7 LDB: ============== END OF LOAD BALANCING =============== 13879.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13879.7 LDB: ============= START OF LOAD BALANCING ============== 13879.9 LDB: Largest compute 5798 load 0.023613 is 19.6% of average load 0.120272 LDB: Average compute 0.001344 is 1.1% of average load 0.120272 LDB: TIME 13880 LOAD: AVG 0.120272 MAX 0.170213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 13880 LOAD: AVG 0.120272 MAX 0.170213 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 13880 LOAD: AVG 0.120272 MAX 0.170213 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13880 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13880 PRESSURE: 5277000 -121.504 -118.042 -165.238 -118.042 -2.29762 145.999 -165.238 145.998 -65.1939 GPRESSURE: 5277000 -113.746 -59.5633 -209.312 -163.55 27.0389 146.058 -282.371 106.631 -22.8614 PRESSAVG: 5277000 -1.05003 -37.2834 3.02335 -37.2833 0.954502 34.2596 3.02336 34.2595 0.268021 GPRESSAVG: 5277000 -0.898452 -36.9491 2.68588 -37.783 0.950691 34.744 3.07258 33.8176 0.0800325 TIMING: 5277000 CPU: 13878.2, 0.00262098/step Wall: 13878.2, 0.00262098/step, 3.43858 hours remaining, 213.062500 MB of memory in use. ENERGY: 5277000 625.7742 1899.5609 1832.7559 109.0837 -212811.8994 18124.1051 0.0000 0.0000 34349.5040 -155871.1156 297.3663 -190220.6197 -155780.6516 298.8950 -62.9984 -36.5229 563577.8962 0.0575 0.0441 PRESSURE: 5278000 -7.01105 -110.896 -79.7203 -110.896 3.99445 -40.9923 -79.7196 -40.9917 -225.756 GPRESSURE: 5278000 13.9723 -94.4126 -153.268 -26.7072 3.95585 -9.24283 11.3279 -60.2769 -144.397 PRESSAVG: 5278000 -2.86787 17.0091 0.988019 17.0091 14.6463 -20.0429 0.988047 -20.043 -3.72527 GPRESSAVG: 5278000 -2.94576 16.5312 1.18114 17.4238 14.202 -20.0824 1.18673 -19.709 -3.26266 TIMING: 5278000 CPU: 13880.8, 0.00259818/step Wall: 13880.8, 0.00259818/step, 3.40795 hours remaining, 213.062500 MB of memory in use. ENERGY: 5278000 654.5531 1851.8343 1835.1972 103.5941 -213103.8359 18252.7571 0.0000 0.0000 34665.8511 -155740.0490 300.1049 -190405.9001 -155647.1789 298.9144 -76.2576 -42.1564 562153.9866 2.6844 2.6645 PRESSURE: 5279000 76.9401 -183.673 130.239 -183.673 142.74 53.873 130.237 53.8731 151.248 GPRESSURE: 5279000 117.247 -116.351 122.831 -151.219 162.299 93.8252 75.1955 66.7593 192.313 PRESSAVG: 5279000 15.705 -17.6268 8.45883 -17.6268 -1.41012 -4.5715 8.45885 -4.57148 -7.96595 GPRESSAVG: 5279000 15.4503 -17.4084 8.36237 -17.818 -1.36786 -4.74237 8.18199 -4.73454 -7.92126 TIMING: 5279000 CPU: 13883.4, 0.00259717/step Wall: 13883.4, 0.00259717/step, 3.4059 hours remaining, 213.062500 MB of memory in use. ENERGY: 5279000 637.9352 1883.4334 1847.5849 107.2069 -213287.2177 18461.4773 0.0000 0.0000 34500.3238 -155849.2562 298.6720 -190349.5800 -155757.8985 298.7854 123.6426 157.2861 561947.6779 2.1096 2.0537 PRESSURE: 5280000 93.8677 -26.0425 61.2492 -26.043 104.275 34.1909 61.2497 34.19 117.658 GPRESSURE: 5280000 30.872 -91.5957 69.1125 -25.7384 155.594 11.4325 39.3173 98.219 231.996 PRESSAVG: 5280000 -15.8284 34.8304 2.71678 34.8304 22.4207 9.06688 2.71678 9.06693 -8.05306 GPRESSAVG: 5280000 -15.5439 33.9358 3.03117 35.2509 22.4145 9.05735 3.02294 9.15525 -7.94233 TIMING: 5280000 CPU: 13886, 0.00260133/step Wall: 13886, 0.00260133/step, 3.41064 hours remaining, 213.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5280000 665.8646 1878.0118 1852.2243 101.2807 -213123.2049 18301.4689 0.0000 0.0000 34558.6272 -155765.7274 299.1767 -190324.3546 -155673.9598 298.9591 105.2667 139.4871 560685.1396 -0.4869 -0.3572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5280000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5280000 WRITING COORDINATES TO RESTART FILE AT STEP 5280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13890.1 LDB: ============== END OF LOAD BALANCING =============== 13890.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13890.1 LDB: ============= START OF LOAD BALANCING ============== 13890.4 LDB: Largest compute 5798 load 0.023041 is 19.1% of average load 0.120434 LDB: Average compute 0.001346 is 1.1% of average load 0.120434 LDB: TIME 13890.4 LOAD: AVG 0.120434 MAX 0.170014 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.961 MB LDB: TIME 13890.4 LOAD: AVG 0.120434 MAX 0.170014 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.961 MB LDB: TIME 13890.4 LOAD: AVG 0.120434 MAX 0.170014 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.961 MB LDB: ============== END OF LOAD BALANCING =============== 13890.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13890.4 PRESSURE: 5281000 -525.171 120.432 -77.5437 120.431 -196.238 173.348 -77.544 173.347 -394.67 GPRESSURE: 5281000 -575.915 -24.4527 -100.816 114.254 -173.028 134.526 -55.0013 84.818 -281.954 PRESSAVG: 5281000 14.1061 23.4111 19.5278 23.4111 17.1127 8.86657 19.5279 8.86661 -21.2363 GPRESSAVG: 5281000 14.098 23.7687 19.5513 23.6583 17.2442 9.19173 19.5237 8.65403 -21.2627 TIMING: 5281000 CPU: 13888.6, 0.00265541/step Wall: 13888.6, 0.00265541/step, 3.4808 hours remaining, 210.246094 MB of memory in use. ENERGY: 5281000 623.3947 1885.7001 1815.7643 108.5493 -213117.0069 17871.2396 0.0000 0.0000 34695.5795 -156116.7794 300.3623 -190812.3589 -156021.6617 299.1214 -372.0265 -343.6322 562890.6930 3.3275 3.3598 PRESSURE: 5282000 15.9074 26.8773 -35.978 26.8772 -41.6929 85.7418 -35.9773 85.7433 -11.5593 GPRESSURE: 5282000 74.81 100.075 -60.3373 16.6675 2.56843 100.423 -18.4891 -1.20751 -12.9758 PRESSAVG: 5282000 -12.9237 3.98952 37.8639 3.9895 -18.2866 31.6304 37.8639 31.6304 29.6247 GPRESSAVG: 5282000 -12.7854 4.14176 37.6568 3.92186 -18.0127 31.6951 37.9179 32.1359 29.4774 TIMING: 5282000 CPU: 13891.2, 0.00259732/step Wall: 13891.2, 0.00259732/step, 3.40393 hours remaining, 210.445312 MB of memory in use. ENERGY: 5282000 648.1649 1853.7247 1824.3948 119.5494 -212911.7665 18073.9607 0.0000 0.0000 34358.9211 -156033.0509 297.4478 -190391.9720 -155942.5862 298.0846 -12.4483 21.4676 563072.8642 -0.5285 -0.4402 PRESSURE: 5283000 26.6232 -17.8875 2.80595 -17.8876 77.6594 33.9333 2.8056 33.9337 231.37 GPRESSURE: 5283000 65.325 -23.7911 51.1057 -83.4655 93.1823 -26.1329 -8.89463 20.8394 277.715 PRESSAVG: 5283000 31.4434 20.8676 37.4505 20.8676 -41.9169 6.33391 37.4505 6.33393 12.8856 GPRESSAVG: 5283000 31.3946 20.3759 37.6016 20.2801 -41.9322 6.08831 37.6369 6.51794 13.0173 TIMING: 5283000 CPU: 13893.8, 0.00259509/step Wall: 13893.8, 0.00259509/step, 3.40029 hours remaining, 210.445312 MB of memory in use. ENERGY: 5283000 640.2699 1868.4032 1832.6409 114.9304 -213460.1098 18456.4131 0.0000 0.0000 34314.7022 -156232.7503 297.0650 -190547.4524 -156142.0537 298.4319 111.8841 145.4074 561068.9096 0.8040 0.8266 PRESSURE: 5284000 133.819 79.1862 -139.497 79.1872 -149.261 -126.198 -139.497 -126.198 -221.03 GPRESSURE: 5284000 186.621 19.4489 -145.694 39.2905 -113.21 -197.889 -57.3898 -86.5494 -189.147 PRESSAVG: 5284000 12.3981 16.7118 -37.6715 16.7118 -9.28939 4.22386 -37.6715 4.22387 0.828935 GPRESSAVG: 5284000 12.8499 16.9362 -38.1284 17.0676 -9.3437 4.44299 -37.6864 4.16668 0.486407 TIMING: 5284000 CPU: 13896.4, 0.00259979/step Wall: 13896.4, 0.00259979/step, 3.40573 hours remaining, 210.445312 MB of memory in use. ENERGY: 5284000 628.4775 1844.9224 1828.1071 99.4730 -212845.9839 17948.2455 0.0000 0.0000 34569.6821 -155927.0762 299.2724 -190496.7583 -155831.8317 298.0663 -78.8241 -38.5788 560910.1605 1.3125 1.3309 LDB: ============= START OF LOAD BALANCING ============== 13900.5 LDB: ============== END OF LOAD BALANCING =============== 13900.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13900.5 LDB: ============= START OF LOAD BALANCING ============== 13900.8 LDB: Largest compute 5797 load 0.023014 is 19.1% of average load 0.120245 LDB: Average compute 0.001353 is 1.1% of average load 0.120245 LDB: TIME 13900.8 LOAD: AVG 0.120245 MAX 0.169075 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 13900.8 LOAD: AVG 0.120245 MAX 0.169075 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 13900.8 LOAD: AVG 0.120245 MAX 0.169075 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13900.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13900.8 PRESSURE: 5285000 76.6745 107.712 24.2629 107.71 -253.781 120.532 24.2646 120.532 68.5149 GPRESSURE: 5285000 114.23 141.454 45.1625 84.2508 -251.253 132.712 102.963 162.058 120.669 PRESSAVG: 5285000 22.1525 2.47415 -41.6093 2.47414 -30.7067 -10.7311 -41.6093 -10.7311 15.6705 GPRESSAVG: 5285000 21.6846 2.46067 -41.2503 2.45425 -30.4654 -10.9249 -41.5194 -10.3028 15.8106 TIMING: 5285000 CPU: 13899, 0.0026052/step Wall: 13899, 0.0026052/step, 3.41209 hours remaining, 210.246094 MB of memory in use. ENERGY: 5285000 673.3047 1829.5151 1870.1613 113.4478 -213365.0371 18345.3354 0.0000 0.0000 34418.2052 -156115.0675 297.9610 -190533.2728 -156009.9367 298.7651 -36.1972 -5.4514 562868.7239 2.3721 2.3432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5285000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5285000 WRITING COORDINATES TO RESTART FILE AT STEP 5285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5286000 54.2851 -29.2079 -157.321 -29.208 117.525 -67.4381 -157.321 -67.4397 15.844 GPRESSURE: 5286000 8.93119 -46.3779 -66.8939 -34.2854 158.195 -110.3 -206.631 -146.171 108.589 PRESSAVG: 5286000 4.71858 -36.6599 3.5781 -36.6599 -19.0324 4.1492 3.57809 4.14923 3.2935 GPRESSAVG: 5286000 4.64273 -36.7833 3.41319 -36.2375 -19.0069 4.38156 3.42391 3.80081 3.32891 TIMING: 5286000 CPU: 13902.5, 0.00351767/step Wall: 13902.5, 0.00351767/step, 4.6062 hours remaining, 210.246094 MB of memory in use. ENERGY: 5286000 660.5918 1909.6872 1876.2755 97.9882 -213505.1752 18433.7787 0.0000 0.0000 34677.6823 -155849.1715 300.2074 -190526.8539 -155754.2949 298.8437 62.5512 91.9051 559882.5958 -3.6734 -3.6784 PRESSURE: 5287000 278.041 152.311 171.142 152.312 -269.006 127.199 171.142 127.199 264.283 GPRESSURE: 5287000 271.682 78.0998 160.91 170.816 -183.69 109.489 255.383 142.099 282.93 PRESSAVG: 5287000 -5.10139 -0.269012 -4.90237 -0.268994 12.7747 -6.65801 -4.90235 -6.658 -7.31413 GPRESSAVG: 5287000 -5.01429 -0.0420147 -4.75914 -0.888146 12.7248 -7.55584 -4.871 -5.86356 -7.3666 TIMING: 5287000 CPU: 13905.1, 0.00259636/step Wall: 13905.1, 0.00259636/step, 3.39906 hours remaining, 210.246094 MB of memory in use. ENERGY: 5287000 676.1363 1931.5051 1859.1235 97.2442 -213063.2804 18270.4354 0.0000 0.0000 34684.9708 -155543.8650 300.2705 -190228.8358 -155453.5154 299.3195 91.1059 123.6405 560909.7575 0.1197 0.1146 PRESSURE: 5288000 -331.883 25.2902 -79.7188 25.291 -154.362 -308.033 -79.7202 -308.033 -12.8696 GPRESSURE: 5288000 -275.74 115.664 -84.9089 26.2096 -125.899 -221.381 -113.303 -305.698 19.4737 PRESSAVG: 5288000 12.2377 -0.983257 22.7645 -0.983258 37.6847 -2.35729 22.7645 -2.35729 -29.4937 GPRESSAVG: 5288000 12.3543 -1.06258 22.8383 -0.828045 37.609 -1.93741 22.5698 -3.18239 -29.4482 TIMING: 5288000 CPU: 13907.7, 0.00259962/step Wall: 13907.7, 0.00259962/step, 3.40262 hours remaining, 210.246094 MB of memory in use. ENERGY: 5288000 611.8575 1855.3068 1852.3127 114.0513 -212543.3008 17797.1531 0.0000 0.0000 34770.2457 -155542.3737 301.0087 -190312.6194 -155444.8385 300.2837 -166.3715 -127.3885 561819.0385 6.8095 6.8384 LDB: ============= START OF LOAD BALANCING ============== 13911.9 LDB: ============== END OF LOAD BALANCING =============== 13911.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13911.9 LDB: ============= START OF LOAD BALANCING ============== 13912.1 LDB: Largest compute 5798 load 0.025344 is 21.1% of average load 0.120297 LDB: Average compute 0.001356 is 1.1% of average load 0.120297 LDB: TIME 13912.1 LOAD: AVG 0.120297 MAX 0.167908 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.559 MB LDB: TIME 13912.1 LOAD: AVG 0.120297 MAX 0.167908 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.559 MB LDB: TIME 13912.1 LOAD: AVG 0.120297 MAX 0.167908 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.559 MB LDB: ============== END OF LOAD BALANCING =============== 13912.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13912.1 PRESSURE: 5289000 156.841 191.605 158.688 191.605 202.603 94.9202 158.688 94.9209 -191.437 GPRESSURE: 5289000 102.684 211.578 167.576 192.937 282.804 100.736 69.0753 46.2033 -127.233 PRESSAVG: 5289000 -17.5909 -3.21639 5.49604 -3.21639 1.8498 -16.4523 5.49607 -16.4524 2.93136 GPRESSAVG: 5289000 -17.6214 -2.98666 5.7894 -3.26315 2.09386 -16.4124 5.61376 -16.2044 2.75888 TIMING: 5289000 CPU: 13910.3, 0.00260988/step Wall: 13910.3, 0.00260988/step, 3.41532 hours remaining, 210.554688 MB of memory in use. ENERGY: 5289000 634.5685 1870.7516 1846.7944 104.4113 -213395.6664 18323.1844 0.0000 0.0000 34779.0060 -155836.9501 301.0845 -190615.9561 -155738.0438 299.3817 56.0025 86.0852 560852.7262 -4.2699 -4.2562 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5290000 WRITING COORDINATES TO RESTART FILE AT STEP 5290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5290000 -235.449 -18.982 -6.2447 -18.9832 215.278 205.222 -6.24395 205.222 254.328 GPRESSURE: 5290000 -129.914 -44.4084 8.18501 -29.1147 224.012 205.974 -11.0706 229.203 234.269 PRESSAVG: 5290000 -17.0972 2.08058 29.7922 2.0806 28.8531 -21.5073 29.7922 -21.5074 1.52219 GPRESSAVG: 5290000 -17.3822 2.17256 29.5672 2.27697 28.7305 -21.4452 30.0148 -21.3682 1.63208 TIMING: 5290000 CPU: 13913, 0.00265438/step Wall: 13913, 0.00265438/step, 3.47281 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5290000 601.3136 1918.3036 1865.0011 113.7747 -213376.6546 18295.9348 0.0000 0.0000 34684.5710 -155897.7558 300.2670 -190582.3268 -155801.8927 299.3016 78.0520 109.4558 561392.2187 4.4260 4.3268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5290000 PRESSURE: 5291000 83.9009 137.577 28.9052 137.577 -180.444 35.8934 28.9048 35.8923 -52.1838 GPRESSURE: 5291000 125.866 131.323 95.2189 150.556 -119.186 6.02272 -56.5831 36.1261 -53.3505 PRESSAVG: 5291000 -25.1366 33.8742 -8.06212 33.8742 10.7026 3.34748 -8.06213 3.3475 21.7295 GPRESSAVG: 5291000 -25.0229 33.57 -7.95625 34.348 10.8046 3.40136 -8.25535 3.2904 21.6081 TIMING: 5291000 CPU: 13915.6, 0.00260066/step Wall: 13915.6, 0.00260066/step, 3.40181 hours remaining, 211.015625 MB of memory in use. ENERGY: 5291000 695.2716 1894.6400 1869.8427 97.9064 -212727.1254 18043.7551 0.0000 0.0000 34581.3083 -155544.4014 299.3730 -190125.7096 -155451.4813 299.4867 -49.5757 -15.5567 561190.9712 2.4319 2.4633 PRESSURE: 5292000 394.528 116.812 -18.8446 116.811 39.9901 -8.89782 -18.8448 -8.8979 -77.205 GPRESSURE: 5292000 427.186 113.923 23.3686 178.698 156.181 -81.2689 -24.9593 24.5611 -114.994 PRESSAVG: 5292000 5.33417 10.5197 11.3177 10.5197 6.49081 33.2877 11.3177 33.2877 -5.18246 GPRESSAVG: 5292000 5.21411 10.9784 11.4316 10.0928 6.51747 33.1602 11.6805 33.4883 -5.34658 TIMING: 5292000 CPU: 13918.2, 0.00259457/step Wall: 13918.2, 0.00259457/step, 3.39312 hours remaining, 211.015625 MB of memory in use. ENERGY: 5292000 606.4924 1854.8122 1860.0130 105.5446 -213070.9476 18416.0030 0.0000 0.0000 34570.2993 -155657.7832 299.2777 -190228.0824 -155565.0174 299.7158 119.1044 156.1242 561973.0728 2.2142 2.1283 LDB: ============= START OF LOAD BALANCING ============== 13922.3 LDB: ============== END OF LOAD BALANCING =============== 13922.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13922.3 LDB: ============= START OF LOAD BALANCING ============== 13922.6 LDB: Largest compute 5798 load 0.025459 is 21.2% of average load 0.120291 LDB: Average compute 0.001352 is 1.1% of average load 0.120291 LDB: TIME 13922.6 LOAD: AVG 0.120291 MAX 0.167896 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.23 MB LDB: TIME 13922.6 LOAD: AVG 0.120291 MAX 0.167896 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 13922.6 LOAD: AVG 0.120291 MAX 0.167896 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: ============== END OF LOAD BALANCING =============== 13922.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13922.6 PRESSURE: 5293000 158.12 -54.7351 -142.625 -54.7352 -379.986 -36.8299 -142.626 -36.8313 -174.03 GPRESSURE: 5293000 164.552 8.77153 -183.96 -99.6072 -333.733 -123.85 -206.034 -45.1921 -134.471 PRESSAVG: 5293000 23.5041 -8.68266 34.5063 -8.68265 -14.2134 23.4933 34.5063 23.4933 -10.398 GPRESSAVG: 5293000 23.5853 -8.90109 34.484 -8.38155 -14.2686 23.6338 34.3159 23.6604 -10.346 TIMING: 5293000 CPU: 13920.8, 0.0026094/step Wall: 13920.8, 0.0026094/step, 3.41179 hours remaining, 210.882812 MB of memory in use. ENERGY: 5293000 662.4532 1938.8773 1826.9491 101.3402 -213267.9706 18281.8271 0.0000 0.0000 34296.9893 -156159.5344 296.9117 -190456.5237 -156062.5989 298.9892 -131.9657 -101.2173 563965.7929 -0.3691 -0.3431 PRESSURE: 5294000 -218.493 -12.4608 -116.804 -12.4606 71.5768 30.7695 -116.805 30.7705 56.5851 GPRESSURE: 5294000 -146.819 -60.8127 -55.5241 -23.6903 52.8038 55.5151 -116.128 -53.7566 99.8985 PRESSAVG: 5294000 -2.69333 -5.46562 -16.3682 -5.46563 41.9443 3.8502 -16.3683 3.85018 -25.5642 GPRESSAVG: 5294000 -2.97089 -5.65068 -16.9463 -5.41249 42.1427 3.87507 -16.1037 3.57683 -25.6232 TIMING: 5294000 CPU: 13923.4, 0.00260259/step Wall: 13923.4, 0.00260259/step, 3.40216 hours remaining, 210.882812 MB of memory in use. ENERGY: 5294000 621.3003 1869.3275 1845.7775 100.9525 -212829.3265 18161.7897 0.0000 0.0000 34293.9435 -155936.2354 296.8853 -190230.1789 -155841.1316 298.9294 -30.1104 1.9612 561675.0013 4.5623 4.5162 PRESSURE: 5295000 9.10273 58.7417 35.9569 58.7423 -219.756 -141.481 35.9562 -141.48 -21.9847 GPRESSURE: 5295000 -7.62783 71.9777 48.3271 77.7334 -122.513 -173.673 66.4035 -143.835 -0.276287 PRESSAVG: 5295000 -39.8451 10.6998 -7.08064 10.6998 32.5851 15.2016 -7.08062 15.2016 0.0176989 GPRESSAVG: 5295000 -39.9995 11.0913 -6.85842 10.4328 32.318 15.1945 -6.99422 15.2661 0.279604 TIMING: 5295000 CPU: 13926, 0.00260326/step Wall: 13926, 0.00260326/step, 3.40232 hours remaining, 210.882812 MB of memory in use. ENERGY: 5295000 658.0879 1843.8328 1857.3488 105.9200 -213222.9195 18205.7003 0.0000 0.0000 34643.7848 -155908.2449 299.9139 -190552.0298 -155807.7884 298.3984 -77.5460 -43.4723 562765.5128 -2.4141 -2.4673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5295000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5295000 WRITING COORDINATES TO RESTART FILE AT STEP 5295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5296000 -29.4274 -38.7695 5.11143 -38.7709 -0.652556 -33.1515 5.11098 -33.1527 -29.4815 GPRESSURE: 5296000 -4.55022 -74.9102 -52.8822 -83.0969 -33.8273 -70.447 -31.5015 104.659 74.9092 PRESSAVG: 5296000 -12.8864 2.06006 -6.41818 2.06008 -10.638 -19.4886 -6.41818 -19.4885 12.059 GPRESSAVG: 5296000 -12.837 1.97984 -6.5278 2.22831 -10.4757 -19.5336 -6.9777 -19.6945 11.9595 TIMING: 5296000 CPU: 13928.6, 0.0026537/step Wall: 13928.6, 0.0026537/step, 3.46751 hours remaining, 210.882812 MB of memory in use. ENERGY: 5296000 663.4021 1907.5432 1854.2598 108.0870 -213389.3860 18246.0184 0.0000 0.0000 34521.5576 -156088.5180 298.8558 -190610.0756 -155988.8325 298.0648 -19.8538 12.1772 562769.2041 -3.8218 -3.7844 LDB: ============= START OF LOAD BALANCING ============== 13932.8 LDB: ============== END OF LOAD BALANCING =============== 13932.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13932.8 LDB: ============= START OF LOAD BALANCING ============== 13933.1 LDB: Largest compute 5798 load 0.024844 is 20.6% of average load 0.120378 LDB: Average compute 0.001356 is 1.1% of average load 0.120378 LDB: TIME 13933.1 LOAD: AVG 0.120378 MAX 0.164967 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 13933.1 LOAD: AVG 0.120378 MAX 0.164967 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.312 MB LDB: TIME 13933.1 LOAD: AVG 0.120378 MAX 0.164967 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13933.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13933.1 PRESSURE: 5297000 82.2598 -129.927 101.816 -129.925 155.615 -14.0742 101.815 -14.0739 14.0298 GPRESSURE: 5297000 115.31 -115.156 53.5052 -70.4985 183.088 -8.66795 26.1928 -73.1755 57.8958 PRESSAVG: 5297000 12.9701 -12.6456 -22.1659 -12.6455 -0.439516 -7.7857 -22.1658 -7.78572 -9.51172 GPRESSAVG: 5297000 13.1306 -12.805 -22.1298 -12.5441 -0.444701 -7.71896 -21.9398 -7.67862 -9.65228 TIMING: 5297000 CPU: 13931.3, 0.00260842/step Wall: 13931.3, 0.00260842/step, 3.40761 hours remaining, 212.554688 MB of memory in use. ENERGY: 5297000 627.4460 1891.4188 1838.8811 119.3462 -213417.6669 18283.8694 0.0000 0.0000 34532.7459 -156123.9595 298.9526 -190656.7054 -156032.0934 297.8437 83.9681 118.7646 559739.5350 1.0063 1.0112 PRESSURE: 5298000 128.723 -178.764 75.0958 -178.764 -0.742266 -57.0602 75.0962 -57.0613 -301.266 GPRESSURE: 5298000 142.931 -252.471 80.1624 -192.179 43.1788 -50.6279 66.4254 -76.232 -260.001 PRESSAVG: 5298000 9.43489 0.0451737 11.595 0.0451688 4.81584 12.0614 11.595 12.0614 -17.1155 GPRESSAVG: 5298000 9.19765 0.165674 11.4535 -0.327432 5.00129 11.6892 11.8013 12.1081 -17.131 TIMING: 5298000 CPU: 13933.8, 0.00259109/step Wall: 13933.8, 0.00259109/step, 3.38425 hours remaining, 212.554688 MB of memory in use. ENERGY: 5298000 671.4726 1828.9673 1820.8316 117.2968 -212889.0788 18159.2708 0.0000 0.0000 34378.8800 -155912.3597 297.6206 -190291.2397 -155821.6374 298.8400 -57.7618 -24.6301 562255.9281 -0.9549 -0.9774 PRESSURE: 5299000 -54.4901 183.618 159.25 183.618 -69.5157 91.9494 159.25 91.9487 27.4397 GPRESSURE: 5299000 -35.4694 201.367 51.6922 199.186 -19.0668 98.6771 147.332 8.52389 60.048 PRESSAVG: 5299000 20.8148 8.18727 12.7475 8.18726 0.840708 1.94952 12.7475 1.94953 -37.6597 GPRESSAVG: 5299000 20.9944 7.91567 12.7897 8.69682 0.649544 2.64148 12.62 1.934 -37.6035 TIMING: 5299000 CPU: 13936.4, 0.00259836/step Wall: 13936.4, 0.00259836/step, 3.39302 hours remaining, 212.554688 MB of memory in use. ENERGY: 5299000 653.6346 1867.8159 1843.6583 119.9265 -212575.5355 18048.7339 0.0000 0.0000 34375.0025 -155666.7638 297.5870 -190041.7663 -155575.9578 298.8255 -32.1887 1.8373 561829.0510 -5.3347 -5.3199 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5300000 WRITING COORDINATES TO RESTART FILE AT STEP 5300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5300000 50.8896 139.758 -62.9325 139.759 -39.508 51.803 -62.933 51.8014 -93.6994 GPRESSURE: 5300000 74.7351 196.36 -90.9671 84.0637 5.10978 61.8812 -15.9926 5.80167 -45.1042 PRESSAVG: 5300000 -8.96984 12.8658 1.9506 12.8658 19.8741 -9.94917 1.95062 -9.94912 -22.7604 GPRESSAVG: 5300000 -9.20067 13.6372 2.22553 12.387 20.1647 -10.0925 1.57718 -9.83146 -22.7431 TIMING: 5300000 CPU: 13939.1, 0.00262252/step Wall: 13939.1, 0.00262252/step, 3.42385 hours remaining, 212.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5300000 658.7773 1874.9307 1841.6263 101.8360 -212987.7655 18208.2883 0.0000 0.0000 34735.7123 -155566.5946 300.7097 -190302.3069 -155473.3974 299.1786 -27.4393 11.5802 561484.4404 -3.9520 -3.9264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300000 LDB: ============= START OF LOAD BALANCING ============== 13943.3 LDB: ============== END OF LOAD BALANCING =============== 13943.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13943.3 LDB: ============= START OF LOAD BALANCING ============== 13943.5 LDB: Largest compute 5797 load 0.024568 is 20.4% of average load 0.120347 LDB: Average compute 0.001352 is 1.1% of average load 0.120347 LDB: TIME 13943.5 LOAD: AVG 0.120347 MAX 0.169502 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.488 MB LDB: TIME 13943.5 LOAD: AVG 0.120347 MAX 0.169502 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.562 MB LDB: TIME 13943.5 LOAD: AVG 0.120347 MAX 0.169502 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.562 MB LDB: ============== END OF LOAD BALANCING =============== 13943.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13943.5 PRESSURE: 5301000 218.622 69.5801 84.1173 69.5802 2.07029 10.4422 84.1178 10.4425 -268.484 GPRESSURE: 5301000 215.523 47.1238 127.462 150.185 39.0311 126.81 -3.14254 -59.315 -200.123 PRESSAVG: 5301000 -43.1234 59.405 18.2827 59.4049 47.9777 8.54674 18.2827 8.54667 -15.0846 GPRESSAVG: 5301000 -43.1366 59.0924 18.1391 59.2626 47.8748 8.40145 18.5441 8.8949 -14.8889 TIMING: 5301000 CPU: 13941.8, 0.00270237/step Wall: 13941.8, 0.00270237/step, 3.52734 hours remaining, 212.230469 MB of memory in use. ENERGY: 5301000 654.2086 1868.4286 1829.7250 102.1506 -212669.7691 18028.6139 0.0000 0.0000 34575.2625 -155611.3799 299.3207 -190186.6424 -155518.5120 299.4391 -15.9305 18.1435 561486.6823 -3.4101 -3.3836 PRESSURE: 5302000 174.043 -113.085 -112.544 -113.085 73.4967 -129.682 -112.544 -129.682 -327.631 GPRESSURE: 5302000 198.224 -105.649 -157.201 -161.362 63.6817 -131.434 -89.2329 -129.412 -236.052 PRESSAVG: 5302000 -4.40074 -18.6209 1.1849 -18.6209 -13.9009 -0.103652 1.18484 -0.103673 26.7947 GPRESSAVG: 5302000 -4.0649 -18.4433 1.20156 -18.6042 -13.6785 -0.328541 0.912472 0.153481 26.5112 TIMING: 5302000 CPU: 13944.4, 0.00263356/step Wall: 13944.4, 0.00263356/step, 3.4368 hours remaining, 212.429688 MB of memory in use. ENERGY: 5302000 657.5971 1821.1139 1855.3593 117.8196 -212849.1978 18209.7946 0.0000 0.0000 34572.2520 -155615.2612 299.2946 -190187.5132 -155518.8289 299.2866 -26.6972 8.6178 562842.0774 2.8310 2.9226 PRESSURE: 5303000 -268.034 145.74 -10.4171 145.74 -58.3398 166.803 -10.4174 166.803 -108.977 GPRESSURE: 5303000 -171.056 232.114 -19.8435 108.204 -63.3684 98.88 -117.745 119.458 -110.138 PRESSAVG: 5303000 28.3568 0.985854 -4.39376 0.985828 0.828003 -5.21356 -4.39375 -5.21354 -22.6436 GPRESSAVG: 5303000 28.2594 0.620214 -4.78434 0.915537 0.721985 -4.74392 -4.241 -5.62571 -22.4732 TIMING: 5303000 CPU: 13947, 0.00260571/step Wall: 13947, 0.00260571/step, 3.39973 hours remaining, 212.429688 MB of memory in use. ENERGY: 5303000 673.7120 1853.0072 1847.9320 114.8452 -212659.4286 18036.5591 0.0000 0.0000 34698.8683 -155434.5049 300.3908 -190133.3732 -155339.8713 299.7982 -145.1169 -114.8539 562729.0726 2.1804 2.1694 PRESSURE: 5304000 -260.576 48.5163 -51.2161 48.5164 -65.1581 22.1388 -51.2168 22.1358 63.4794 GPRESSURE: 5304000 -218.776 46.8911 19.5881 -56.986 -37.3912 3.10392 33.1657 60.6289 90.014 PRESSAVG: 5304000 31.5201 -17.2404 0.0617739 -17.2404 40.5913 25.3057 0.0617596 25.3057 -49.0736 GPRESSAVG: 5304000 31.5066 -16.8541 0.147096 -16.9271 40.6383 25.2948 -0.1536 25.3595 -49.1393 TIMING: 5304000 CPU: 13949.6, 0.00259081/step Wall: 13949.6, 0.00259081/step, 3.37957 hours remaining, 212.429688 MB of memory in use. ENERGY: 5304000 613.3401 1934.5905 1849.4593 103.4715 -212298.7032 17941.9207 0.0000 0.0000 34330.6297 -155525.2915 297.2029 -189855.9211 -155435.0236 299.8825 -87.4181 -55.3845 563262.8317 7.6793 7.6685 LDB: ============= START OF LOAD BALANCING ============== 13953.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13953.7 LDB: =============== DONE WITH MIGRATION ================ 13953.7 LDB: ============= START OF LOAD BALANCING ============== 13954 LDB: Largest compute 5798 load 0.024643 is 20.5% of average load 0.120273 LDB: Average compute 0.001358 is 1.1% of average load 0.120273 LDB: TIME 13954 LOAD: AVG 0.120273 MAX 0.168477 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 13954 LOAD: AVG 0.120273 MAX 0.168477 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.141 MB LDB: TIME 13954 LOAD: AVG 0.120273 MAX 0.168477 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.141 MB LDB: ============== END OF LOAD BALANCING =============== 13954 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13954 PRESSURE: 5305000 -63.1314 96.7585 -118.063 96.7587 -351.843 115.34 -118.063 115.34 -43.1471 GPRESSURE: 5305000 -92.3297 68.6042 -108.21 120.285 -276.218 188.089 -207.229 1.6913 5.05199 PRESSAVG: 5305000 -13.0794 35.8885 -2.24089 35.8885 20.9633 8.78268 -2.24086 8.78267 7.6101 GPRESSAVG: 5305000 -13.2315 35.9143 -1.44754 35.5551 20.9782 8.88182 -2.4141 8.59077 7.80245 TIMING: 5305000 CPU: 13952.2, 0.0026184/step Wall: 13952.2, 0.0026184/step, 3.41483 hours remaining, 212.355469 MB of memory in use. ENERGY: 5305000 674.5573 1876.0237 1842.7292 106.5607 -212651.0742 17858.1573 0.0000 0.0000 34482.5232 -155810.5227 298.5179 -190293.0460 -155719.8459 299.4682 -152.7071 -121.1653 561295.0731 5.1647 5.1830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5305000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5305000 WRITING COORDINATES TO RESTART FILE AT STEP 5305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5306000 -141.263 -141.031 145.954 -141.033 -10.8762 99.7792 145.954 99.78 68.0478 GPRESSURE: 5306000 -73.165 -144.111 192.713 -144.475 40.4987 91.2705 136.064 93.9116 40.3463 PRESSAVG: 5306000 10.7037 17.1955 -39.3981 17.1955 -30.4185 28.8295 -39.3981 28.8295 38.884 GPRESSAVG: 5306000 10.8403 17.3947 -40.1867 17.4825 -30.652 28.7001 -38.6104 29.3904 38.7 TIMING: 5306000 CPU: 13954.9, 0.00268642/step Wall: 13954.9, 0.00268642/step, 3.50279 hours remaining, 212.480469 MB of memory in use. ENERGY: 5306000 650.4657 1881.0384 1825.5074 106.7788 -213055.3433 18275.9095 0.0000 0.0000 34612.6755 -155702.9681 299.6446 -190315.6436 -155607.6346 299.2189 -28.0303 2.5600 561693.0247 6.3897 6.2961 PRESSURE: 5307000 -97.0603 201.935 14.6632 201.933 55.1122 48.3112 14.6629 48.3117 -46.9333 GPRESSURE: 5307000 -72.1579 113.806 -6.70086 205.579 129.725 53.9026 11.8562 34.4771 -43.1561 PRESSAVG: 5307000 -15.0289 32.743 30.7826 32.743 -31.2503 14.146 30.7826 14.146 45.7591 GPRESSAVG: 5307000 -14.965 32.6906 30.7595 32.9976 -31.4618 14.0352 30.3445 13.799 45.8164 TIMING: 5307000 CPU: 13957.5, 0.00260652/step Wall: 13957.5, 0.00260652/step, 3.39789 hours remaining, 212.480469 MB of memory in use. ENERGY: 5307000 638.2181 1849.2973 1817.1980 122.1445 -212504.7436 18103.5388 0.0000 0.0000 34433.5593 -155540.7876 298.0940 -189974.3469 -155442.1858 299.4861 -29.6271 4.8036 562619.7583 -0.1734 -0.2034 PRESSURE: 5308000 88.8172 6.87669 52.7719 6.87619 34.7116 -34.1083 52.7718 -34.109 -224.923 GPRESSURE: 5308000 78.25 -27.5659 20.1377 -65.3855 86.6949 35.4837 96.5643 -87.6174 -166.711 PRESSAVG: 5308000 36.539 4.32994 41.5665 4.32998 7.72889 -18.4368 41.5665 -18.4368 -18.3554 GPRESSAVG: 5308000 36.4728 4.42543 41.4277 3.98509 7.82313 -18.3774 41.9717 -18.3139 -18.2702 TIMING: 5308000 CPU: 13960.1, 0.00260741/step Wall: 13960.1, 0.00260741/step, 3.39832 hours remaining, 212.480469 MB of memory in use. ENERGY: 5308000 633.0869 1876.9972 1840.8111 104.0815 -212789.9467 18046.8883 0.0000 0.0000 34724.9156 -155563.1662 300.6163 -190288.0817 -155469.2772 299.3860 -33.7979 -0.5888 562288.7099 8.6375 8.6752 LDB: ============= START OF LOAD BALANCING ============== 13964.3 LDB: ============== END OF LOAD BALANCING =============== 13964.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13964.3 LDB: ============= START OF LOAD BALANCING ============== 13964.5 LDB: Largest compute 5798 load 0.025565 is 21.2% of average load 0.120374 LDB: Average compute 0.001356 is 1.1% of average load 0.120374 LDB: TIME 13964.5 LOAD: AVG 0.120374 MAX 0.170654 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.094 MB LDB: TIME 13964.5 LOAD: AVG 0.120374 MAX 0.170654 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: TIME 13964.5 LOAD: AVG 0.120374 MAX 0.170654 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: ============== END OF LOAD BALANCING =============== 13964.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13964.5 PRESSURE: 5309000 -167.279 -30.6603 -11.2213 -30.6613 100.282 79.144 -11.2211 79.1438 167.2 GPRESSURE: 5309000 -119.809 -44.2024 7.58017 -126.67 136.255 130.212 104.802 90.7028 179.453 PRESSAVG: 5309000 11.339 10.9559 0.535849 10.9558 -11.733 14.1946 0.535853 14.1946 5.06832 GPRESSAVG: 5309000 11.0739 10.7283 0.411253 11.4722 -11.5831 13.8602 0.492144 14.4605 5.092 TIMING: 5309000 CPU: 13962.7, 0.00262415/step Wall: 13962.7, 0.00262415/step, 3.41941 hours remaining, 210.296875 MB of memory in use. ENERGY: 5309000 632.4541 1931.0009 1811.3523 111.1141 -212947.3888 18236.1093 0.0000 0.0000 34509.5692 -155715.7891 298.7520 -190225.3582 -155616.4501 299.8706 33.4011 65.2997 562501.3114 1.5581 1.5276 PRESSURE: 5310000 156.11 99.6667 -8.21058 99.6665 208.199 -61.4669 -8.21047 -61.467 278.49 GPRESSURE: 5310000 150.409 -3.3386 -81.4531 218.11 283.857 -89.6924 18.4919 -80.4836 296.19 PRESSAVG: 5310000 11.6325 -3.33545 8.42266 -3.33545 -10.0655 6.62554 8.42268 6.62554 2.28448 GPRESSAVG: 5310000 11.8523 -3.26352 8.80477 -3.62771 -10.2604 6.47209 8.63422 6.36145 2.33426 TIMING: 5310000 CPU: 13965.4, 0.00260532/step Wall: 13965.4, 0.00260532/step, 3.39415 hours remaining, 210.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5310000 621.6910 1864.4050 1859.7213 101.1926 -213512.7720 18508.2337 0.0000 0.0000 34581.3587 -155976.1696 299.3735 -190557.5283 -155875.5541 298.8982 214.2663 243.4855 560684.5495 1.2838 1.3087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5310000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5310000 WRITING COORDINATES TO RESTART FILE AT STEP 5310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5311000 -85.1046 31.7172 -5.01312 31.7167 244.331 -23.0697 -5.01324 -23.07 150.137 GPRESSURE: 5311000 33.6814 -7.32152 -64.9366 107.981 195.123 -42.2921 -22.0738 4.74341 179.413 PRESSAVG: 5311000 -13.1059 28.7482 6.84397 28.7482 -16.5061 -30.2255 6.84396 -30.2255 13.4064 GPRESSAVG: 5311000 -13.3296 28.7432 6.75431 28.6703 -16.3846 -30.1082 6.49697 -30.4929 13.5802 TIMING: 5311000 CPU: 13968, 0.00268058/step Wall: 13968, 0.00268058/step, 3.49145 hours remaining, 210.296875 MB of memory in use. ENERGY: 5311000 617.6436 1866.7842 1830.7591 107.0085 -212805.3694 18336.7620 0.0000 0.0000 34506.9102 -155539.5019 298.7290 -190046.4120 -155447.5970 299.3934 103.1214 136.0727 562518.3449 -5.4019 -5.3780 PRESSURE: 5312000 -310.933 83.5283 -5.09409 83.5283 -40.9291 85.8802 -5.09396 85.8796 13.027 GPRESSURE: 5312000 -288.29 114.543 19.6454 -14.0364 37.6038 95.2748 34.506 147.36 4.48214 PRESSAVG: 5312000 6.84745 -18.0538 2.30393 -18.0538 34.709 -14.0519 2.30391 -14.0519 -20.1932 GPRESSAVG: 5312000 6.99324 -18.0854 2.40389 -17.4333 34.5553 -14.3921 2.32118 -13.974 -20.3576 TIMING: 5312000 CPU: 13970.6, 0.00260703/step Wall: 13970.6, 0.00260703/step, 3.39494 hours remaining, 210.296875 MB of memory in use. ENERGY: 5312000 672.4464 1852.8352 1858.3970 129.4799 -212557.6215 18052.7867 0.0000 0.0000 34358.0761 -155633.6001 297.4405 -189991.6762 -155539.9817 299.6641 -112.9450 -82.0679 563068.8620 7.1211 7.0636 LDB: ============= START OF LOAD BALANCING ============== 13974.8 LDB: ============== END OF LOAD BALANCING =============== 13974.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13974.8 LDB: ============= START OF LOAD BALANCING ============== 13975 LDB: Largest compute 5798 load 0.026340 is 21.9% of average load 0.120256 LDB: Average compute 0.001359 is 1.1% of average load 0.120256 LDB: TIME 13975 LOAD: AVG 0.120256 MAX 0.171124 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.297 MB LDB: TIME 13975 LOAD: AVG 0.120256 MAX 0.171124 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.297 MB LDB: TIME 13975 LOAD: AVG 0.120256 MAX 0.171124 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13975.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13975.1 PRESSURE: 5313000 144.946 170.95 62.9859 170.951 -232.262 155.263 62.9867 155.263 -299.505 GPRESSURE: 5313000 161.949 145.282 43.0125 156.448 -151.899 169.903 91.3421 37.8833 -303.549 PRESSAVG: 5313000 -31.1486 8.33652 6.39757 8.33648 -18.0752 7.37686 6.39755 7.37689 32.5643 GPRESSAVG: 5313000 -31.3981 7.63838 6.08169 8.4383 -18.2122 7.7402 7.01433 7.34785 32.669 TIMING: 5313000 CPU: 13973.3, 0.00261775/step Wall: 13973.3, 0.00261775/step, 3.40816 hours remaining, 211.894531 MB of memory in use. ENERGY: 5313000 610.4882 1832.2853 1836.4265 109.3314 -212442.0900 17724.8481 0.0000 0.0000 34337.9043 -155990.8063 297.2659 -190328.7106 -155893.0814 299.0867 -128.9405 -97.8330 561570.1353 -5.5532 -5.6471 PRESSURE: 5314000 -275.539 7.52874 37.5127 7.52733 159.106 -25.259 37.5132 -25.26 -134.287 GPRESSURE: 5314000 -226.478 40.4809 72.4819 9.24446 177.374 -64.5509 -13.383 -165.665 -87.4881 PRESSAVG: 5314000 7.8521 1.74174 -6.74213 1.74178 16.89 4.46552 -6.7421 4.46554 -29.9259 GPRESSAVG: 5314000 7.92018 1.97815 -6.66557 1.23972 16.8012 4.4548 -6.93801 4.30536 -29.7763 TIMING: 5314000 CPU: 13975.9, 0.0026022/step Wall: 13975.9, 0.0026022/step, 3.3872 hours remaining, 212.093750 MB of memory in use. ENERGY: 5314000 667.4885 1878.0045 1863.8454 101.1580 -213665.8529 18336.6283 0.0000 0.0000 34458.6678 -156360.0605 298.3113 -190818.7282 -156261.9660 297.7146 -83.5734 -45.5309 562309.0699 -1.7279 -1.6850 PRESSURE: 5315000 -164.507 -100.731 -50.1622 -100.731 -164.64 53.6275 -50.1615 53.6256 124.564 GPRESSURE: 5315000 -157.271 -75.5494 -53.3434 -222.593 -133.883 32.9131 -29.5205 -11.8288 182.665 PRESSAVG: 5315000 16.4825 6.3403 11.8641 6.34029 -16.9978 -22.2357 11.8642 -22.2357 -2.81171 GPRESSAVG: 5315000 16.5273 6.57849 11.7033 6.04726 -16.6443 -22.0864 11.754 -22.238 -3.07641 TIMING: 5315000 CPU: 13978.5, 0.00260759/step Wall: 13978.5, 0.00260759/step, 3.39349 hours remaining, 212.093750 MB of memory in use. ENERGY: 5315000 656.2102 1907.4413 1848.4445 107.2312 -212995.7199 18145.4234 0.0000 0.0000 34365.4665 -155965.5029 297.5045 -190330.9694 -155872.2823 298.3456 -68.1943 -36.1629 560893.6787 -1.1090 -1.0645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5315000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5315000 WRITING COORDINATES TO RESTART FILE AT STEP 5315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5316000 -17.3451 110.443 89.6437 110.444 -203.588 -70.0109 89.6437 -70.0121 43.7596 GPRESSURE: 5316000 17.5312 94.3436 84.4775 110.77 -120.591 -69.0646 19.9356 -119.565 33.3383 PRESSAVG: 5316000 15.7188 -4.53251 30.661 -4.5325 -31.688 -10.959 30.661 -10.959 2.86302 GPRESSAVG: 5316000 15.5843 -4.87904 30.9033 -4.03521 -31.9937 -11.1206 30.4684 -10.6381 3.35334 TIMING: 5316000 CPU: 13981.1, 0.00261592/step Wall: 13981.1, 0.00261592/step, 3.4036 hours remaining, 212.093750 MB of memory in use. ENERGY: 5316000 636.4042 1872.6748 1849.9262 112.5148 -213072.3150 18107.3300 0.0000 0.0000 34681.2141 -155812.2508 300.2379 -190493.4649 -155725.2293 298.7477 -59.0577 -23.2403 560426.3036 -4.3687 -4.3520 LDB: ============= START OF LOAD BALANCING ============== 13985.2 LDB: ============== END OF LOAD BALANCING =============== 13985.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13985.2 LDB: ============= START OF LOAD BALANCING ============== 13985.5 LDB: Largest compute 5798 load 0.025442 is 21.1% of average load 0.120337 LDB: Average compute 0.001363 is 1.1% of average load 0.120337 LDB: TIME 13985.5 LOAD: AVG 0.120337 MAX 0.171642 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 13985.5 LOAD: AVG 0.120337 MAX 0.171642 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 13985.5 LOAD: AVG 0.120337 MAX 0.171642 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 13985.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13985.5 PRESSURE: 5317000 17.5808 -11.6974 -107.15 -11.6975 184.977 -81.991 -107.151 -81.9915 138.857 GPRESSURE: 5317000 96.4514 -46.9082 -56.3607 5.97259 171.13 -72.5256 -208.973 -67.1846 177.361 PRESSAVG: 5317000 -6.87726 -13.4189 -14.0573 -13.4189 -3.21972 -11.2281 -14.0573 -11.2281 -5.10846 GPRESSAVG: 5317000 -6.70514 -13.2303 -14.5597 -13.4431 -2.98815 -11.0452 -13.9254 -11.1571 -5.45366 TIMING: 5317000 CPU: 13983.7, 0.00261056/step Wall: 13983.7, 0.00261056/step, 3.3959 hours remaining, 211.585938 MB of memory in use. ENERGY: 5317000 621.8077 1861.9029 1805.4230 108.9302 -212675.4594 18227.0690 0.0000 0.0000 34751.7377 -155298.5890 300.8485 -190050.3267 -155204.1274 300.2358 113.8050 148.3143 562505.1819 -5.0685 -5.0490 PRESSURE: 5318000 6.67127 88.6928 41.5291 88.6927 -8.52432 -52.8086 41.5291 -52.8083 49.0227 GPRESSURE: 5318000 109.463 87.3682 7.9908 135.428 -10.6975 40.1749 14.2782 -51.2735 51.5625 PRESSAVG: 5318000 21.5215 -12.202 -13.5792 -12.2019 -3.64458 -44.4553 -13.5792 -44.4553 -5.41004 GPRESSAVG: 5318000 21.5487 -12.5038 -13.4425 -12.5497 -3.48687 -44.6106 -13.2442 -44.3154 -5.45703 TIMING: 5318000 CPU: 13986.3, 0.0025988/step Wall: 13986.3, 0.0025988/step, 3.37988 hours remaining, 211.585938 MB of memory in use. ENERGY: 5318000 641.1248 1916.1626 1846.3791 108.4205 -212232.8060 17990.1028 0.0000 0.0000 34473.7349 -155256.8812 298.4418 -189730.6162 -155166.4868 300.4970 15.7232 50.1095 563379.4526 4.1556 4.2016 PRESSURE: 5319000 95.858 -3.25649 -2.51782 -3.25737 -69.7222 -56.1413 -2.51913 -56.1416 201.374 GPRESSURE: 5319000 147.477 -70.9654 -60.1612 67.3366 -106.398 -11.0872 -17.6058 -41.8476 282.692 PRESSAVG: 5319000 50.5884 12.0372 15.9049 12.0372 -25.3605 2.06887 15.9049 2.06885 -15.3359 GPRESSAVG: 5319000 50.5594 12.2004 15.4826 12.2916 -25.7379 2.2427 15.7798 1.8714 -15.042 TIMING: 5319000 CPU: 13988.9, 0.00260099/step Wall: 13988.9, 0.00260099/step, 3.382 hours remaining, 211.585938 MB of memory in use. ENERGY: 5319000 677.2844 1890.6145 1872.0155 102.3442 -212464.6413 18092.9756 0.0000 0.0000 34671.1300 -155158.2770 300.1506 -189829.4070 -155064.9047 300.7852 75.8366 107.9237 561623.8574 3.2973 3.2599 PRESSURE: 5320000 -138.085 -18.6725 2.61411 -18.6735 258.157 -138.129 2.61359 -138.128 -113.965 GPRESSURE: 5320000 -39.6641 -10.5914 -34.8029 55.2989 298.869 -192.008 44.864 -85.8909 -150.851 PRESSAVG: 5320000 4.2083 -1.80142 -3.65039 -1.80142 -13.4373 -21.7533 -3.65034 -21.7533 11.8179 GPRESSAVG: 5320000 4.36563 -1.79541 -3.23016 -2.05808 -13.58 -21.8399 -4.10927 -21.9635 11.7409 TIMING: 5320000 CPU: 13991.5, 0.00260956/step Wall: 13991.5, 0.00260956/step, 3.39243 hours remaining, 211.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5320000 685.0332 1877.7779 1832.2533 104.8972 -213437.4984 18315.2350 0.0000 0.0000 34947.6469 -155674.6549 302.5445 -190622.3018 -155586.3819 300.5426 2.0355 36.1178 560562.0808 0.8630 0.8422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5320000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5320000 WRITING COORDINATES TO RESTART FILE AT STEP 5320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13995.7 LDB: ============== END OF LOAD BALANCING =============== 13995.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13995.7 LDB: ============= START OF LOAD BALANCING ============== 13996 LDB: Largest compute 5797 load 0.026192 is 21.8% of average load 0.120277 LDB: Average compute 0.001357 is 1.1% of average load 0.120277 LDB: TIME 13996 LOAD: AVG 0.120277 MAX 0.169179 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 13996 LOAD: AVG 0.120277 MAX 0.169179 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 13996 LOAD: AVG 0.120277 MAX 0.169179 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13996 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13996 PRESSURE: 5321000 71.0263 -14.8997 -62.8596 -14.8998 -219.109 -152.812 -62.8602 -152.81 -90.737 GPRESSURE: 5321000 90.8502 26.2154 -46.4832 14.1604 -172.978 -175.467 -105.951 -138.488 -51.9551 PRESSAVG: 5321000 -2.16742 -21.4504 2.81746 -21.4504 34.3505 6.78382 2.81747 6.78381 -30.8861 GPRESSAVG: 5321000 -2.01892 -21.5947 2.48528 -21.202 34.4907 6.77717 3.33423 7.115 -31.1224 TIMING: 5321000 CPU: 13994.2, 0.00267529/step Wall: 13994.2, 0.00267529/step, 3.47713 hours remaining, 211.015625 MB of memory in use. ENERGY: 5321000 649.8127 1891.8453 1820.5720 115.3263 -212842.1005 18174.2949 0.0000 0.0000 34329.4618 -155860.7876 297.1928 -190190.2494 -155767.4771 298.6356 -79.6064 -44.6942 563202.2386 0.4323 0.4498 PRESSURE: 5322000 233.901 -21.0452 -13.9939 -21.0454 -233.698 168.653 -13.9939 168.654 -234.289 GPRESSURE: 5322000 252.087 -125.841 34.6656 34.1296 -179.514 161.961 4.75035 161.881 -212.82 PRESSAVG: 5322000 -5.08169 -9.18979 6.27647 -9.1898 -33.9589 0.579075 6.27649 0.579113 23.929 GPRESSAVG: 5322000 -5.27359 -9.1085 5.99768 -8.79386 -34.1944 0.354438 5.86977 0.614331 24.2187 TIMING: 5322000 CPU: 13996.8, 0.00260479/step Wall: 13996.8, 0.00260479/step, 3.38478 hours remaining, 211.015625 MB of memory in use. ENERGY: 5322000 637.5592 1807.9318 1846.2241 102.7884 -212698.3067 17952.9204 0.0000 0.0000 34674.5178 -155676.3649 300.1800 -190350.8828 -155585.0208 299.1459 -78.0289 -46.7492 563795.5578 -5.0372 -5.0831 PRESSURE: 5323000 45.7068 -8.60232 11.0778 -8.60207 -244.761 -55.8407 11.0798 -55.8393 -251.534 GPRESSURE: 5323000 45.2802 -33.2213 93.6228 67.0727 -186.311 -31.9164 -51.8954 -14.811 -211.9 PRESSAVG: 5323000 10.2653 -0.164273 5.10979 -0.164319 -12.3817 3.67204 5.1098 3.67209 12.4877 GPRESSAVG: 5323000 10.2684 0.59599 5.67411 -0.785138 -12.4443 3.60926 4.94781 3.68969 12.5792 TIMING: 5323000 CPU: 13999.4, 0.00259843/step Wall: 13999.4, 0.00259843/step, 3.37579 hours remaining, 211.015625 MB of memory in use. ENERGY: 5323000 638.2446 1819.2901 1851.2543 105.5742 -212982.2447 18094.6959 0.0000 0.0000 34630.5973 -155842.5884 299.7997 -190473.1857 -155742.5877 299.3743 -150.1961 -117.6434 562217.5767 3.4571 3.4678 PRESSURE: 5324000 -22.7603 -67.9554 32.5666 -67.954 -60.7715 -189.789 32.5678 -189.789 44.2124 GPRESSURE: 5324000 71.2403 -98.6351 -13.107 -64.4008 -24.3519 -246.945 55.1179 -67.0487 6.38435 PRESSAVG: 5324000 -26.3106 24.2365 2.27896 24.2365 69.2168 1.31628 2.27889 1.31627 -27.0154 GPRESSAVG: 5324000 -26.266 23.5984 2.28725 24.4235 69.4307 1.61601 2.49453 1.42403 -27.1801 TIMING: 5324000 CPU: 14002, 0.00260271/step Wall: 14002, 0.00260271/step, 3.38063 hours remaining, 211.015625 MB of memory in use. ENERGY: 5324000 586.7407 1894.6104 1852.4361 109.6712 -212817.3267 18024.6799 0.0000 0.0000 34519.4184 -155829.7701 298.8373 -190349.1884 -155734.5257 299.0789 -13.1065 17.7576 561250.9109 5.2969 5.3282 LDB: ============= START OF LOAD BALANCING ============== 14006.1 LDB: ============== END OF LOAD BALANCING =============== 14006.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14006.1 LDB: ============= START OF LOAD BALANCING ============== 14006.4 LDB: Largest compute 5797 load 0.025522 is 21.2% of average load 0.120363 LDB: Average compute 0.001360 is 1.1% of average load 0.120363 LDB: TIME 14006.4 LOAD: AVG 0.120363 MAX 0.17184 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 14006.4 LOAD: AVG 0.120363 MAX 0.17184 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 14006.4 LOAD: AVG 0.120363 MAX 0.17184 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14006.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14006.4 PRESSURE: 5325000 -30.7436 -132.721 68.4076 -132.721 49.4002 52.4018 68.4079 52.3994 -264.271 GPRESSURE: 5325000 -64.2205 -193.336 100.438 -71.925 105.286 14.4152 85.9899 63.1117 -201.683 PRESSAVG: 5325000 -35.815 -21.9581 0.0715651 -21.9581 27.4879 7.16457 0.0716073 7.16453 11.8383 GPRESSAVG: 5325000 -35.6662 -21.9981 -0.049261 -21.9927 27.5836 6.82108 -0.105009 6.97297 11.6288 TIMING: 5325000 CPU: 14004.6, 0.0026051/step Wall: 14004.6, 0.0026051/step, 3.38301 hours remaining, 212.296875 MB of memory in use. ENERGY: 5325000 610.3115 1838.0764 1840.8369 116.7927 -212531.1359 17956.6946 0.0000 0.0000 34628.6116 -155539.8123 299.7826 -190168.4239 -155444.1062 299.0949 -81.8714 -53.5392 562175.6584 1.1704 1.1821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5325000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5325000 WRITING COORDINATES TO RESTART FILE AT STEP 5325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5326000 -89.0383 60.0268 -38.6525 60.0271 -99.5204 99.2072 -38.6526 99.207 -49.5762 GPRESSURE: 5326000 -63.0922 20.8233 -10.4435 129.254 -82.9755 204.041 -40.5548 19.37 0.529169 PRESSAVG: 5326000 -6.53314 -11.5066 4.44111 -11.5066 -7.84265 -3.41952 4.44107 -3.41955 14.1529 GPRESSAVG: 5326000 -6.79179 -11.3165 4.7608 -11.6958 -8.11537 -2.7449 4.85109 -3.66227 14.458 TIMING: 5326000 CPU: 14007.2, 0.00263599/step Wall: 14007.2, 0.00263599/step, 3.4224 hours remaining, 212.554688 MB of memory in use. ENERGY: 5326000 662.2055 1924.2832 1831.3379 97.9595 -212565.4360 17978.6898 0.0000 0.0000 34408.1471 -155662.8130 297.8740 -190070.9601 -155574.4443 299.3234 -79.3783 -48.5128 563156.0222 -0.0743 -0.1497 PRESSURE: 5327000 448.061 -42.191 -5.17747 -42.1908 348.795 5.1149 -5.17798 5.11519 -109.02 GPRESSURE: 5327000 479.41 -85.2542 26.4917 -34.5363 357.48 -58.9428 -119.115 51.7429 -41.0139 PRESSAVG: 5327000 8.87078 -7.18901 17.8436 -7.18902 10.2168 5.45333 17.8436 5.45331 13.5726 GPRESSAVG: 5327000 8.92341 -7.16296 17.6573 -7.13614 10.4417 4.98904 17.3476 5.87408 13.4908 TIMING: 5327000 CPU: 14009.8, 0.00259871/step Wall: 14009.8, 0.00259871/step, 3.37326 hours remaining, 212.554688 MB of memory in use. ENERGY: 5327000 632.8599 1892.6805 1847.8169 110.5487 -213379.4545 18520.9083 0.0000 0.0000 34578.8274 -155795.8127 299.3516 -190374.6401 -155711.1119 298.7563 229.2786 265.2923 561127.4019 10.8867 10.9520 PRESSURE: 5328000 66.8383 -226.605 16.6719 -226.606 131.278 51.8509 16.6719 51.8514 -114.337 GPRESSURE: 5328000 74.911 -245.742 -34.809 -216.409 163.077 -6.86738 2.34394 148.533 -50.4067 PRESSAVG: 5328000 -2.39805 -17.3456 -5.00177 -17.3456 25.1597 10.1143 -5.00177 10.1143 -15.8173 GPRESSAVG: 5328000 -2.27689 -17.4678 -4.76987 -17.3704 25.1013 10.3404 -4.66887 10.0972 -15.8486 TIMING: 5328000 CPU: 14012.4, 0.00259589/step Wall: 14012.4, 0.00259589/step, 3.36889 hours remaining, 212.554688 MB of memory in use. ENERGY: 5328000 620.8111 1847.1566 1851.6081 106.3985 -213067.4507 18333.7576 0.0000 0.0000 34718.6371 -155589.0817 300.5619 -190307.7188 -155494.1869 299.5458 27.9262 62.5270 562941.9717 2.3148 2.3253 LDB: ============= START OF LOAD BALANCING ============== 14016.6 LDB: ============== END OF LOAD BALANCING =============== 14016.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14016.6 LDB: ============= START OF LOAD BALANCING ============== 14016.8 LDB: Largest compute 5797 load 0.025789 is 21.4% of average load 0.120278 LDB: Average compute 0.001361 is 1.1% of average load 0.120278 LDB: TIME 14016.8 LOAD: AVG 0.120278 MAX 0.169939 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.926 MB LDB: TIME 14016.8 LOAD: AVG 0.120278 MAX 0.169939 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.125 MB LDB: TIME 14016.8 LOAD: AVG 0.120278 MAX 0.169939 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14016.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14016.8 PRESSURE: 5329000 -179.707 -31.2521 58.5336 -31.2513 20.2463 -123.774 58.5346 -123.772 -53.6053 GPRESSURE: 5329000 -163.028 53.0479 60.4134 34.5432 25.8797 -155.5 110.422 -72.9915 23.7328 PRESSAVG: 5329000 15.8708 2.21655 18.5927 2.21652 -11.0212 10.2997 18.5927 10.2997 -11.0511 GPRESSAVG: 5329000 15.592 1.9192 18.4069 2.4111 -10.879 10.3668 18.4334 9.97425 -11.096 TIMING: 5329000 CPU: 14015, 0.00261543/step Wall: 14015, 0.00261543/step, 3.39352 hours remaining, 211.781250 MB of memory in use. ENERGY: 5329000 648.5798 1819.3307 1832.9605 95.0409 -212975.1165 18098.3378 0.0000 0.0000 34241.0470 -156239.8198 296.4274 -190480.8668 -156145.1142 298.7084 -71.0220 -37.8053 562030.7693 -2.0672 -2.1277 PRESSURE: 5330000 67.306 77.4325 -1.63508 77.432 -345.443 -28.9909 -1.63592 -28.992 -151.866 GPRESSURE: 5330000 86.1326 -68.6519 11.3774 119.682 -318.146 87.8569 -36.3004 -88.1273 -86.1608 PRESSAVG: 5330000 13.9586 0.211069 0.0717993 0.211043 5.82677 -10.2046 0.071802 -10.2046 0.628209 GPRESSAVG: 5330000 14.239 0.213369 -0.793509 -0.00273669 5.4945 -9.62856 0.875815 -10.5275 0.699167 TIMING: 5330000 CPU: 14017.6, 0.00260461/step Wall: 14017.6, 0.00260461/step, 3.37876 hours remaining, 211.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5330000 645.1043 1885.0506 1842.4110 103.6071 -213167.5017 18122.5547 0.0000 0.0000 34590.7932 -155977.9808 299.4552 -190568.7741 -155886.6025 298.5448 -143.3343 -106.0582 561311.4177 6.8045 6.8109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5330000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5330000 WRITING COORDINATES TO RESTART FILE AT STEP 5330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5331000 -193.474 -139.817 100.691 -139.817 -18.1345 54.7426 100.692 54.742 305.318 GPRESSURE: 5331000 -118.126 -124.268 -14.154 -114.333 36.724 34.314 120.453 39.8193 280.921 PRESSAVG: 5331000 21.443 1.81491 19.7306 1.81491 -28.627 12.5134 19.7306 12.5134 19.1244 GPRESSAVG: 5331000 21.5259 2.01991 19.6421 2.00813 -28.8151 12.3323 19.1572 13.014 19.0052 TIMING: 5331000 CPU: 14020.3, 0.00261672/step Wall: 14020.3, 0.00261672/step, 3.39374 hours remaining, 212.238281 MB of memory in use. ENERGY: 5331000 625.3497 1829.2147 1848.8308 97.1120 -212919.9772 18134.5878 0.0000 0.0000 34392.8034 -155992.0788 297.7411 -190384.8823 -155892.2705 298.6592 31.2365 66.5063 561746.8867 3.9801 3.9053 PRESSURE: 5332000 -274.191 28.4323 29.6643 28.432 -314.533 -26.9979 29.6646 -26.9987 39.267 GPRESSURE: 5332000 -208.486 23.6729 44.1593 75.8177 -283.945 -81.2414 45.1308 54.8681 45.5006 PRESSAVG: 5332000 12.6587 8.82412 -3.46827 8.82414 -3.78544 6.33355 -3.46827 6.33357 -8.87424 GPRESSAVG: 5332000 12.4196 8.55234 -3.1012 8.79135 -3.74895 6.42779 -3.20274 6.47519 -8.82596 TIMING: 5332000 CPU: 14022.8, 0.00259227/step Wall: 14022.8, 0.00259227/step, 3.36131 hours remaining, 212.238281 MB of memory in use. ENERGY: 5332000 663.3237 1873.1152 1819.6566 99.9179 -212547.7536 17972.0400 0.0000 0.0000 34180.8543 -155938.8459 295.9063 -190119.7002 -155842.3039 298.1763 -183.1522 -148.9770 563365.2286 -0.0003 -0.0518 LDB: ============= START OF LOAD BALANCING ============== 14027 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14027 LDB: =============== DONE WITH MIGRATION ================ 14027 LDB: ============= START OF LOAD BALANCING ============== 14027.3 LDB: Largest compute 5798 load 0.025314 is 21.0% of average load 0.120412 LDB: Average compute 0.001354 is 1.1% of average load 0.120412 LDB: TIME 14027.3 LOAD: AVG 0.120412 MAX 0.170316 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 14027.3 LOAD: AVG 0.120412 MAX 0.170316 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 14027.3 LOAD: AVG 0.120412 MAX 0.170316 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: ============== END OF LOAD BALANCING =============== 14027.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14027.3 PRESSURE: 5333000 -46.82 86.1879 78.9196 86.189 -163.189 -93.4813 78.9196 -93.4804 -266.768 GPRESSURE: 5333000 -3.20987 92.7047 52.8226 52.4162 -121.743 -68.2917 90.1617 -96.3129 -245.385 PRESSAVG: 5333000 6.21299 26.5612 4.88371 26.5612 33.0972 -18.1875 4.88373 -18.1875 -16.3784 GPRESSAVG: 5333000 6.13681 26.8787 4.91413 26.081 33.0669 -18.3257 4.50463 -18.6504 -16.4582 TIMING: 5333000 CPU: 14025.5, 0.00262031/step Wall: 14025.5, 0.00262031/step, 3.39694 hours remaining, 211.191406 MB of memory in use. ENERGY: 5333000 670.4532 1862.5775 1838.1060 107.2433 -212657.7319 17956.5215 0.0000 0.0000 34327.3869 -155895.4435 297.1748 -190222.8304 -155801.8578 298.2852 -158.9259 -123.4461 562069.9070 7.6439 7.5818 PRESSURE: 5334000 -57.8579 -21.9153 -41.5805 -21.916 -100.364 -104.155 -41.58 -104.156 -78.2791 GPRESSURE: 5334000 -24.2691 -10.7367 6.83319 -25.3739 -93.5591 -52.3639 -83.9838 -102.443 -15.4385 PRESSAVG: 5334000 36.56 10.0198 -5.02643 10.0198 -8.43865 -6.51565 -5.02644 -6.51569 -20.4831 GPRESSAVG: 5334000 36.5764 9.31238 -5.06545 10.5224 -8.62125 -6.61901 -5.19012 -6.21728 -20.5899 TIMING: 5334000 CPU: 14028.1, 0.00260211/step Wall: 14028.1, 0.00260211/step, 3.37262 hours remaining, 211.394531 MB of memory in use. ENERGY: 5334000 651.3136 1876.4354 1818.5554 111.1097 -212711.2670 18021.7011 0.0000 0.0000 34446.7532 -155785.3985 298.2082 -190232.1517 -155698.9556 298.5139 -78.8337 -44.4222 561942.7463 2.5461 2.4551 PRESSURE: 5335000 -195.31 -89.1281 -31.379 -89.1281 -209.178 -23.4477 -31.3792 -23.4494 -149.36 GPRESSURE: 5335000 -131.813 -68.8763 54.7201 -84.1618 -192.491 -10.8099 -97.2953 -48.4557 -113.017 PRESSAVG: 5335000 -3.21435 24.8129 12.5198 24.8129 9.44714 -14.7047 12.5198 -14.7047 -0.988509 GPRESSAVG: 5335000 -3.07748 24.978 12.2276 24.5405 9.42041 -14.3786 12.8101 -15.1386 -0.99572 TIMING: 5335000 CPU: 14030.7, 0.00261022/step Wall: 14030.7, 0.00261022/step, 3.38242 hours remaining, 211.394531 MB of memory in use. ENERGY: 5335000 649.1334 1896.6900 1830.9113 102.9319 -212724.2193 17979.6037 0.0000 0.0000 34553.7745 -155711.1746 299.1347 -190264.9491 -155613.4636 299.0634 -184.6159 -145.7739 564212.0292 1.7481 1.7824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5335000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5335000 WRITING COORDINATES TO RESTART FILE AT STEP 5335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5336000 148.729 59.9269 -111.796 59.9274 -8.67379 12.8129 -111.796 12.8131 120.134 GPRESSURE: 5336000 187.279 93.0032 -97.2858 113.547 3.90484 -6.80842 -173.051 52.3676 162.994 PRESSAVG: 5336000 -17.0977 -23.3845 11.7599 -23.3845 13.1389 -6.31676 11.7599 -6.31673 20.137 GPRESSAVG: 5336000 -17.2884 -23.1572 11.6685 -23.2394 13.1084 -6.39041 11.9785 -5.98211 20.1982 TIMING: 5336000 CPU: 14033.4, 0.0026759/step Wall: 14033.4, 0.0026759/step, 3.46677 hours remaining, 211.394531 MB of memory in use. ENERGY: 5336000 629.8528 1922.1524 1838.3609 109.3522 -213157.6459 18340.4399 0.0000 0.0000 34795.8544 -155521.6333 301.2304 -190317.4877 -155428.3264 299.6110 86.7298 118.0593 562244.1563 5.3927 5.3394 LDB: ============= START OF LOAD BALANCING ============== 14037.5 LDB: ============== END OF LOAD BALANCING =============== 14037.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14037.5 LDB: ============= START OF LOAD BALANCING ============== 14037.8 LDB: Largest compute 5798 load 0.026378 is 21.9% of average load 0.120364 LDB: Average compute 0.001353 is 1.1% of average load 0.120364 LDB: TIME 14037.8 LOAD: AVG 0.120364 MAX 0.171164 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.895 MB LDB: TIME 14037.8 LOAD: AVG 0.120364 MAX 0.171164 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.895 MB LDB: TIME 14037.8 LOAD: AVG 0.120364 MAX 0.171164 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14037.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14037.8 PRESSURE: 5337000 28.2194 6.60879 -98.3037 6.60909 -181.215 28.2904 -98.3038 28.2925 -202.95 GPRESSURE: 5337000 0.0800543 12.3434 -79.8951 39.0197 -112.326 -19.896 -185.568 26.8572 -144.935 PRESSAVG: 5337000 -7.84585 0.758322 26.8267 0.758276 -2.91966 -21.712 26.8267 -21.7119 -7.14923 GPRESSAVG: 5337000 -7.73654 0.744997 26.5626 0.716618 -2.98005 -21.4772 26.6091 -22.0137 -7.17174 TIMING: 5337000 CPU: 14036, 0.00262191/step Wall: 14036, 0.00262191/step, 3.3961 hours remaining, 212.027344 MB of memory in use. ENERGY: 5337000 636.6646 1884.8428 1842.2230 104.7092 -212756.4738 18187.0179 0.0000 0.0000 34507.6637 -155593.3525 298.7355 -190101.0162 -155497.2889 299.4850 -118.6487 -85.7268 563466.2462 -5.9716 -5.9628 PRESSURE: 5338000 -138.084 84.8999 79.0558 84.8997 -259.182 -20.9636 79.0564 -20.9636 -462.37 GPRESSURE: 5338000 -125.076 89.0172 84.0715 117.242 -180.724 -84.1487 109.915 37.3334 -438.702 PRESSAVG: 5338000 -22.3358 4.91008 -3.86474 4.91006 41.1407 -9.39453 -3.86472 -9.39453 -31.453 GPRESSAVG: 5338000 -22.4168 5.3342 -3.62288 4.65308 41.3592 -9.58685 -4.32148 -8.74665 -31.4721 TIMING: 5338000 CPU: 14038.6, 0.00260566/step Wall: 14038.6, 0.00260566/step, 3.37433 hours remaining, 212.226562 MB of memory in use. ENERGY: 5338000 618.4380 1969.7707 1848.6689 101.1873 -212410.0571 17616.9854 0.0000 0.0000 34654.9060 -155600.1008 300.0102 -190255.0068 -155505.0289 300.0703 -286.5455 -248.1674 563332.1997 -4.2160 -4.1766 PRESSURE: 5339000 -263.242 -90.0288 -32.2888 -90.0306 -259.35 -33.212 -32.2891 -33.211 -322.853 GPRESSURE: 5339000 -206.476 -45.0641 -56.5215 -86.1953 -239.923 -11.3962 -98.4575 -83.8354 -299.401 PRESSAVG: 5339000 -7.91145 -23.2509 -13.2784 -23.2509 5.00413 -2.46252 -13.2784 -2.46255 2.17676 GPRESSAVG: 5339000 -8.03116 -23.5156 -13.0864 -22.862 4.90889 -2.32152 -13.2952 -2.88186 2.26881 TIMING: 5339000 CPU: 14041.2, 0.0026086/step Wall: 14041.2, 0.0026086/step, 3.37741 hours remaining, 212.226562 MB of memory in use. ENERGY: 5339000 672.7236 1841.2153 1841.3567 111.4217 -212103.0406 17684.5842 0.0000 0.0000 34550.8287 -155400.9103 299.1092 -189951.7391 -155306.0295 299.7740 -281.8148 -248.6001 564002.7289 -0.2435 -0.2845 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5340000 WRITING COORDINATES TO RESTART FILE AT STEP 5340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5340000 7.30202 0.24908 14.7595 0.248934 -41.1267 2.38363 14.7596 2.38353 -231.747 GPRESSURE: 5340000 34.0553 54.6074 -76.2681 -19.6556 -53.4609 -26.5639 98.2066 49.72 -148.129 PRESSAVG: 5340000 25.9842 11.265 1.31238 11.265 13.6505 18.9046 1.31237 18.9046 -19.4346 GPRESSAVG: 5340000 26.0316 11.6551 1.16882 11.1516 13.5891 19.1531 1.52553 19.2243 -19.2624 TIMING: 5340000 CPU: 14043.8, 0.00264073/step Wall: 14043.8, 0.00264073/step, 3.41827 hours remaining, 212.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5340000 644.2066 1917.0666 1836.8821 110.5291 -212541.5185 18071.0440 0.0000 0.0000 34788.2505 -155173.5396 301.1646 -189961.7901 -155083.7803 299.9857 -88.5238 -55.8447 563452.8071 6.7334 6.7861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5340000 LDB: ============= START OF LOAD BALANCING ============== 14048 LDB: ============== END OF LOAD BALANCING =============== 14048 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14048 LDB: ============= START OF LOAD BALANCING ============== 14048.2 LDB: Largest compute 5798 load 0.026951 is 22.4% of average load 0.120397 LDB: Average compute 0.001356 is 1.1% of average load 0.120397 LDB: TIME 14048.3 LOAD: AVG 0.120397 MAX 0.166933 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.855 MB LDB: TIME 14048.3 LOAD: AVG 0.120397 MAX 0.166933 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: TIME 14048.3 LOAD: AVG 0.120397 MAX 0.166933 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14048.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14048.3 PRESSURE: 5341000 89.5082 74.6016 41.3356 74.604 -21.5282 -162.198 41.3357 -162.198 -53.6873 GPRESSURE: 5341000 114.385 16.6683 26.981 141.904 38.4393 -141.686 1.60836 -164.819 -48.4813 PRESSAVG: 5341000 8.4683 -26.9021 -13.5174 -26.9022 -4.3472 -9.40959 -13.5174 -9.40956 -0.525908 GPRESSAVG: 5341000 8.4601 -27.6564 -13.5219 -26.7852 -4.11864 -9.45133 -13.6633 -9.4595 -0.715545 TIMING: 5341000 CPU: 14046.5, 0.00262744/step Wall: 14046.5, 0.00262744/step, 3.40034 hours remaining, 212.601562 MB of memory in use. ENERGY: 5341000 668.1360 1861.3040 1831.9506 106.7619 -212613.7541 18152.8362 0.0000 0.0000 34851.2618 -155141.5035 301.7101 -189992.7653 -155047.0914 300.9976 4.7642 34.7808 562062.3437 1.1984 1.2086 PRESSURE: 5342000 -76.8722 -12.2156 164.409 -12.2159 -57.0335 187.49 164.409 187.49 -119.55 GPRESSURE: 5342000 -13.1195 -13.7162 71.8345 -86.0495 -37.3942 243.598 167.093 88.7578 -90.8495 PRESSAVG: 5342000 -5.5632 -11.4752 -11.6206 -11.4752 -3.9542 4.1591 -11.6206 4.1591 -0.469259 GPRESSAVG: 5342000 -5.51623 -11.1905 -11.7729 -11.1957 -4.15627 4.37802 -11.7729 4.67193 -0.204638 TIMING: 5342000 CPU: 14049.1, 0.00260728/step Wall: 14049.1, 0.00260728/step, 3.37354 hours remaining, 212.800781 MB of memory in use. ENERGY: 5342000 627.6178 1928.1975 1860.1274 96.0076 -212514.4964 17851.2357 0.0000 0.0000 34773.3076 -155378.0029 301.0352 -190151.3105 -155289.4448 300.5727 -84.4852 -47.1211 560734.0784 -3.3289 -3.2924 PRESSURE: 5343000 7.07745 -144.781 -91.8591 -144.78 -23.7292 52.3873 -91.8605 52.3876 243.854 GPRESSURE: 5343000 66.0629 -138.754 -122.216 -43.8587 14.0469 51.7992 -21.743 63.5298 244.547 PRESSAVG: 5343000 -24.9755 22.9546 -3.21883 22.9546 30.8191 -5.58341 -3.21881 -5.5834 -21.1499 GPRESSAVG: 5343000 -25.0054 23.4515 -3.48377 22.2569 31.0329 -5.70742 -3.10631 -6.01242 -21.4747 TIMING: 5343000 CPU: 14051.7, 0.00260763/step Wall: 14051.7, 0.00260763/step, 3.37326 hours remaining, 212.800781 MB of memory in use. ENERGY: 5343000 609.5649 1891.5589 1851.1487 113.8749 -212959.7458 18292.3202 0.0000 0.0000 34625.1376 -155576.1406 299.7525 -190201.2782 -155493.0876 299.9116 75.7341 108.2189 563683.8667 -5.1021 -5.1491 PRESSURE: 5344000 -34.0384 2.35052 -33.1629 2.34939 168.056 -47.337 -33.1622 -47.3359 -136.096 GPRESSURE: 5344000 -0.632603 -61.1366 -105.921 -40.8947 197.363 -51.2148 15.6999 -77.379 -104.921 PRESSAVG: 5344000 -42.3646 -1.08349 -30.67 -1.08347 7.5295 26.731 -30.67 26.731 21.0891 GPRESSAVG: 5344000 -42.3199 -1.67217 -30.4366 -0.825191 7.61684 26.7052 -30.1605 26.7178 21.1725 TIMING: 5344000 CPU: 14054.3, 0.00260007/step Wall: 14054.3, 0.00260007/step, 3.36276 hours remaining, 212.800781 MB of memory in use. ENERGY: 5344000 646.1912 1882.4722 1828.2247 111.1516 -213173.1351 18305.8090 0.0000 0.0000 34811.7718 -155587.5146 301.3682 -190399.2864 -155493.1082 299.7181 -0.6928 30.6031 562310.4127 -4.5820 -4.5102 LDB: ============= START OF LOAD BALANCING ============== 14058.4 LDB: ============== END OF LOAD BALANCING =============== 14058.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14058.4 LDB: ============= START OF LOAD BALANCING ============== 14058.7 LDB: Largest compute 5798 load 0.026895 is 22.3% of average load 0.120356 LDB: Average compute 0.001353 is 1.1% of average load 0.120356 LDB: TIME 14058.7 LOAD: AVG 0.120356 MAX 0.168558 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 14058.7 LOAD: AVG 0.120356 MAX 0.168558 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: TIME 14058.7 LOAD: AVG 0.120356 MAX 0.168558 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: ============== END OF LOAD BALANCING =============== 14058.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14058.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5345000 WRITING COORDINATES TO RESTART FILE AT STEP 5345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5345000 -67.4779 -42.5581 73.9384 -42.5574 17.9523 10.5118 73.9381 10.5119 34.9317 GPRESSURE: 5345000 -36.265 -64.8856 51.1381 -7.54503 45.1644 36.0579 74.9905 59.4845 78.2474 PRESSAVG: 5345000 -24.2748 -25.1507 50.1693 -25.1507 20.4934 3.87344 50.1693 3.87344 17.1456 GPRESSAVG: 5345000 -24.3386 -24.7408 49.934 -25.4346 20.4721 3.53389 49.8274 4.26894 17.2819 TIMING: 5345000 CPU: 14056.9, 0.00263337/step Wall: 14056.9, 0.00263337/step, 3.40509 hours remaining, 213.195312 MB of memory in use. ENERGY: 5345000 635.1158 1878.8507 1827.2174 111.7277 -212455.1505 18065.5203 0.0000 0.0000 34388.1395 -155548.5791 297.7008 -189936.7186 -155453.8180 299.6163 -4.8646 29.0489 563082.4980 4.4547 4.4718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5345000 PRESSURE: 5346000 83.4551 20.68 -46.8198 20.6798 205.603 -103.082 -46.8199 -103.084 154.908 GPRESSURE: 5346000 133.065 -10.3685 -77.6227 40.7555 235.474 -244.761 -43.1445 -101.032 175.148 PRESSAVG: 5346000 -7.15019 13.7283 -14.6188 13.7283 -2.54864 -14.1203 -14.6188 -14.1204 7.16319 GPRESSAVG: 5346000 -7.13665 13.3187 -14.92 14.1851 -2.33635 -14.3054 -14.7641 -14.1699 7.07288 TIMING: 5346000 CPU: 14059.5, 0.00260118/step Wall: 14059.5, 0.00260118/step, 3.36274 hours remaining, 213.195312 MB of memory in use. ENERGY: 5346000 666.1279 1875.7717 1833.1865 108.7062 -212998.2198 18370.4446 0.0000 0.0000 34447.7861 -155696.1968 298.2171 -190143.9829 -155601.3826 299.5860 147.9884 181.2290 561871.8078 -0.8452 -0.8000 PRESSURE: 5347000 -90.1585 -16.5871 15.6643 -16.5872 -323.327 115.81 15.6651 115.809 -147.474 GPRESSURE: 5347000 -4.54581 24.5413 100.777 45.195 -331.425 32.1907 -6.42549 218.437 -120.409 PRESSAVG: 5347000 14.1071 -2.29224 -19.0037 -2.29226 8.3587 -29.3842 -19.0037 -29.3842 -10.3898 GPRESSAVG: 5347000 14.484 -2.00601 -18.8085 -2.19117 8.29064 -29.1922 -19.3003 -29.5141 -10.5597 TIMING: 5347000 CPU: 14062.1, 0.00259021/step Wall: 14062.1, 0.00259021/step, 3.34785 hours remaining, 213.195312 MB of memory in use. ENERGY: 5347000 658.2617 1921.1425 1842.8719 93.7941 -212468.2295 17817.4692 0.0000 0.0000 34723.1141 -155411.5760 300.6007 -190134.6901 -155314.1569 299.4072 -186.9863 -152.1268 564004.1565 4.0253 4.0716 PRESSURE: 5348000 88.5191 11.9655 -137.069 11.9657 172.712 74.1315 -137.07 74.1315 229.172 GPRESSURE: 5348000 114.282 -14.9535 -87.2805 -14.3258 169.34 154.266 -175.552 -52.3624 306.887 PRESSAVG: 5348000 -18.551 17.281 -10.5968 17.281 20.8013 7.8839 -10.5968 7.88395 7.63988 GPRESSAVG: 5348000 -18.5891 17.141 -10.5602 17.1103 20.7469 8.21083 -10.1892 7.63575 7.54146 TIMING: 5348000 CPU: 14064.7, 0.00259477/step Wall: 14064.7, 0.00259477/step, 3.35302 hours remaining, 213.195312 MB of memory in use. ENERGY: 5348000 640.8826 1885.0976 1843.7851 98.6690 -212831.8582 18217.2222 0.0000 0.0000 34639.6750 -155506.5268 299.8783 -190146.2018 -155410.3556 299.6572 163.4676 196.8364 563071.2133 3.2967 3.2331 LDB: ============= START OF LOAD BALANCING ============== 14068.8 LDB: ============== END OF LOAD BALANCING =============== 14068.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14068.8 LDB: ============= START OF LOAD BALANCING ============== 14069.1 LDB: Largest compute 5798 load 0.024702 is 20.5% of average load 0.120395 LDB: Average compute 0.001354 is 1.1% of average load 0.120395 LDB: TIME 14069.1 LOAD: AVG 0.120395 MAX 0.171814 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 14069.1 LOAD: AVG 0.120395 MAX 0.171814 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 14069.1 LOAD: AVG 0.120395 MAX 0.171814 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 14069.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14069.1 PRESSURE: 5349000 -147.622 -121.462 -64.2922 -121.462 -125.126 -10.2109 -64.2937 -10.2103 -277.306 GPRESSURE: 5349000 -92.917 -107.563 -73.7962 -86.9038 -112.738 -53.139 -115.46 -43.4575 -234.498 PRESSAVG: 5349000 -11.339 23.4355 -4.4526 23.4355 0.983319 -1.02681 -4.45261 -1.02685 22.888 GPRESSAVG: 5349000 -11.2774 23.875 -4.68301 23.4634 0.88733 -1.0978 -4.41788 -0.498574 22.8422 TIMING: 5349000 CPU: 14067.3, 0.00261858/step Wall: 14067.3, 0.00261858/step, 3.38306 hours remaining, 211.058594 MB of memory in use. ENERGY: 5349000 636.1625 1915.5154 1851.0266 114.1298 -212360.3239 17788.2380 0.0000 0.0000 34363.0944 -155692.1572 297.4839 -190055.2516 -155606.0804 300.0369 -183.3512 -146.7176 561948.7741 4.1774 4.1507 PRESSURE: 5350000 141.498 -4.3517 2.52818 -4.3513 214.367 47.1815 2.52752 47.1825 -25.8703 GPRESSURE: 5350000 214.973 76.8991 -88.7894 17.5841 208.273 43.0584 74.9632 93.3822 18.7366 PRESSAVG: 5350000 8.65421 -15.3083 -14.7042 -15.3083 26.9102 -5.40586 -14.7043 -5.4059 -15.6889 GPRESSAVG: 5350000 8.6655 -16.1146 -14.4759 -15.3661 26.8504 -5.01303 -14.4943 -5.5341 -15.3826 TIMING: 5350000 CPU: 14069.9, 0.00259526/step Wall: 14069.9, 0.00259526/step, 3.35221 hours remaining, 211.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5350000 637.1145 1825.1464 1865.9376 108.6960 -213021.4875 18315.9714 0.0000 0.0000 34500.8880 -155767.7335 298.6768 -190268.6215 -155668.8735 299.5056 109.9980 147.3273 562272.9276 6.6252 6.7111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5350000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5350000 WRITING COORDINATES TO RESTART FILE AT STEP 5350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5351000 63.246 49.9473 25.3184 49.9459 -257.259 -20.0166 25.3188 -20.0175 79.6318 GPRESSURE: 5351000 81.4276 36.1433 25.1002 71.0559 -202.299 -39.0957 -20.8229 -104.256 111.027 PRESSAVG: 5351000 33.9093 14.5597 -14.3778 14.5597 -18.1109 14.0039 -14.3778 14.0038 8.09091 GPRESSAVG: 5351000 33.465 14.7295 -14.0812 14.945 -18.122 13.9315 -15.0229 13.4536 8.30532 TIMING: 5351000 CPU: 14072.6, 0.00264649/step Wall: 14072.6, 0.00264649/step, 3.41765 hours remaining, 211.261719 MB of memory in use. ENERGY: 5351000 627.2339 1918.9451 1828.8557 118.8719 -212600.3908 17998.2455 0.0000 0.0000 34563.5615 -155544.6772 299.2194 -190108.2386 -155450.8872 299.3787 -38.1271 -3.2814 561926.1526 7.9631 7.8828 PRESSURE: 5352000 -292.738 -116.752 11.8816 -116.751 -270.09 -202.392 11.8806 -202.391 -128.456 GPRESSURE: 5352000 -215.014 -91.6093 -20.9378 -95.7145 -291.663 -194.338 21.3545 -158.883 -89.3414 PRESSAVG: 5352000 24.2851 10.2462 14.8567 10.2462 -30.6922 -0.492118 14.8567 -0.492083 11.8486 GPRESSAVG: 5352000 24.2862 9.81605 14.8029 10.5678 -30.3864 -0.905245 14.9175 0.295865 11.5652 TIMING: 5352000 CPU: 14075.2, 0.00259641/step Wall: 14075.2, 0.00259641/step, 3.35225 hours remaining, 211.261719 MB of memory in use. ENERGY: 5352000 668.7499 1872.9362 1829.7113 115.0500 -212823.6483 18047.4153 0.0000 0.0000 34648.6505 -155641.1351 299.9560 -190289.7857 -155541.3357 299.8236 -230.4280 -198.6725 562516.0385 1.8138 1.8217 LDB: ============= START OF LOAD BALANCING ============== 14079.3 LDB: ============== END OF LOAD BALANCING =============== 14079.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14079.3 LDB: ============= START OF LOAD BALANCING ============== 14079.6 LDB: Largest compute 5798 load 0.024971 is 20.8% of average load 0.120275 LDB: Average compute 0.001358 is 1.1% of average load 0.120275 LDB: TIME 14079.6 LOAD: AVG 0.120275 MAX 0.16945 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 14079.6 LOAD: AVG 0.120275 MAX 0.16945 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 14079.6 LOAD: AVG 0.120275 MAX 0.16945 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: ============== END OF LOAD BALANCING =============== 14079.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14079.6 PRESSURE: 5353000 144.103 40.2693 50.631 40.2695 60.2259 -61.676 50.6315 -61.6762 -26.6367 GPRESSURE: 5353000 236.553 94.0904 11.4618 -28.8682 48.4923 -110.554 155.747 33.1462 0.707179 PRESSAVG: 5353000 -15.0181 2.19645 -13.1837 2.19645 7.71244 -17.4349 -13.1837 -17.4349 6.79119 GPRESSAVG: 5353000 -15.1358 2.54587 -13.448 1.77379 7.746 -17.6743 -12.8189 -17.7683 7.01008 TIMING: 5353000 CPU: 14077.8, 0.00260263/step Wall: 14077.8, 0.00260263/step, 3.35956 hours remaining, 212.476562 MB of memory in use. ENERGY: 5353000 634.8991 1881.0418 1815.7389 110.5189 -212893.5645 18261.9189 0.0000 0.0000 34575.6759 -155613.7709 299.3243 -190189.4468 -155527.9995 299.1169 59.2308 95.2510 562001.3868 -0.1715 -0.1266 PRESSURE: 5354000 15.9635 -81.4854 1.47942 -81.4849 -239.955 81.2568 1.4786 81.2556 12.8444 GPRESSURE: 5354000 78.0791 -1.34863 52.6255 -185.269 -241.808 140.652 -49.868 50.5186 49.1549 PRESSAVG: 5354000 -0.301605 -16.7053 32.5783 -16.7053 7.14918 -28.6941 32.5784 -28.694 4.74593 GPRESSAVG: 5354000 -0.311902 -16.5996 32.6268 -16.8526 7.23068 -28.7725 32.6316 -28.6204 4.79184 TIMING: 5354000 CPU: 14080.3, 0.00259485/step Wall: 14080.3, 0.00259485/step, 3.3488 hours remaining, 212.546875 MB of memory in use. ENERGY: 5354000 642.0178 1856.9862 1856.1282 87.8799 -213005.9078 18050.4710 0.0000 0.0000 34462.2849 -156050.1398 298.3426 -190512.4247 -155955.6839 298.4036 -70.3824 -38.1912 562358.6909 3.8645 3.9035 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5355000 WRITING COORDINATES TO RESTART FILE AT STEP 5355000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5355000 -89.4967 -12.4881 195.763 -12.489 -129.499 219.119 195.763 219.119 50.2123 GPRESSURE: 5355000 -24.9078 -13.8715 239.843 -69.0633 -147.379 146.152 157.166 314.674 109.333 PRESSAVG: 5355000 42.7916 0.314495 -20.7859 0.314493 -40.1288 -6.08623 -20.786 -6.08627 -7.7414 GPRESSAVG: 5355000 42.6405 0.374172 -20.7886 0.446464 -39.8644 -6.01863 -20.8405 -5.98163 -7.8737 TIMING: 5355000 CPU: 14083, 0.00260353/step Wall: 14083, 0.00260353/step, 3.35927 hours remaining, 212.671875 MB of memory in use. ENERGY: 5355000 623.7165 1905.1679 1839.1289 101.1233 -213039.1991 18204.9247 0.0000 0.0000 34493.5249 -155871.6129 298.6131 -190365.1378 -155772.6441 298.6550 -56.2613 -20.9844 562163.5589 -1.6929 -1.6992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5355000 WRITING VELOCITIES TO RESTART FILE AT STEP 5355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5356000 -78.8356 -64.6034 -122.758 -64.6023 -79.4931 55.8261 -122.757 55.8256 -42.2209 GPRESSURE: 5356000 -81.3135 -163.867 -127.818 -40.8981 -51.3369 32.245 -151.749 99.3601 19.705 PRESSAVG: 5356000 -3.5056 15.0679 -11.5479 15.068 -15.5273 -17.8919 -11.5479 -17.8919 22.2707 GPRESSAVG: 5356000 -3.18374 15.1867 -11.8105 15.0602 -15.7379 -18.0778 -11.48 -17.8676 22.2012 TIMING: 5356000 CPU: 14085.5, 0.00258469/step Wall: 14085.5, 0.00258469/step, 3.33425 hours remaining, 212.671875 MB of memory in use. ENERGY: 5356000 629.0844 1840.0155 1844.4571 102.8717 -212918.0367 18033.0546 0.0000 0.0000 34631.8041 -155836.7493 299.8102 -190468.5535 -155746.7982 299.1788 -66.8499 -37.6484 560834.5730 1.0793 1.0932 LDB: ============= START OF LOAD BALANCING ============== 14089.7 LDB: ============== END OF LOAD BALANCING =============== 14089.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14089.7 LDB: ============= START OF LOAD BALANCING ============== 14089.9 LDB: Largest compute 5798 load 0.024573 is 20.4% of average load 0.120300 LDB: Average compute 0.001355 is 1.1% of average load 0.120300 LDB: TIME 14089.9 LOAD: AVG 0.1203 MAX 0.17186 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.957 MB LDB: TIME 14089.9 LOAD: AVG 0.1203 MAX 0.17186 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: TIME 14089.9 LOAD: AVG 0.1203 MAX 0.17186 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: ============== END OF LOAD BALANCING =============== 14089.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14089.9 PRESSURE: 5357000 -160.39 -6.85852 71.2971 -6.85733 -61.8439 -49.0082 71.2975 -49.0075 -346.9 GPRESSURE: 5357000 -126.095 -6.42867 -0.0343513 -76.5776 -1.75262 -24.6653 -4.79251 -45.5656 -335.82 PRESSAVG: 5357000 -13.1507 32.052 -38.5924 32.052 28.791 9.97749 -38.5924 9.9775 -22.0718 GPRESSAVG: 5357000 -13.1587 31.8639 -38.4718 31.8946 28.6709 10.4494 -39.0133 9.88349 -21.9276 TIMING: 5357000 CPU: 14088.1, 0.00259688/step Wall: 14088.1, 0.00259688/step, 3.34926 hours remaining, 211.582031 MB of memory in use. ENERGY: 5357000 571.3078 1888.3044 1833.6901 116.0262 -212807.2969 17974.0305 0.0000 0.0000 34513.7222 -155910.2156 298.7879 -190423.9379 -155809.4674 298.5128 -189.7112 -154.5561 561823.9888 -2.1438 -2.1384 PRESSURE: 5358000 271.486 92.7782 76.7642 92.7785 32.5942 340.375 76.764 340.375 -24.4068 GPRESSURE: 5358000 345.048 26.1824 -25.6814 124.358 91.6916 313.89 62.2121 346.668 -61.0434 PRESSAVG: 5358000 22.3113 -2.76627 -14.9778 -2.76628 19.2104 4.45831 -14.9778 4.45837 -11.6247 GPRESSAVG: 5358000 22.5694 -2.80924 -14.8682 -2.86425 19.1824 4.25182 -14.7845 4.54271 -11.7341 TIMING: 5358000 CPU: 14090.7, 0.00259806/step Wall: 14090.7, 0.00259806/step, 3.35006 hours remaining, 211.781250 MB of memory in use. ENERGY: 5358000 621.6572 1831.8384 1868.8173 118.7808 -213315.0182 18341.0833 0.0000 0.0000 34485.9293 -156046.9118 298.5473 -190532.8412 -155956.3751 297.9752 93.2244 125.2320 562038.1567 9.9657 10.0059 PRESSURE: 5359000 -241.064 117.793 -102.384 117.792 -5.11464 -70.4603 -102.385 -70.4594 -210.56 GPRESSURE: 5359000 -142.999 107.71 -93.3785 48.9644 13.5173 -103.751 -152.637 -43.2714 -230.456 PRESSAVG: 5359000 -61.2109 -10.7798 8.02405 -10.7798 14.1072 -12.1239 8.02402 -12.1239 27.392 GPRESSAVG: 5359000 -61.357 -10.6924 8.19882 -10.4579 13.927 -12.1489 7.81044 -12.2181 27.6574 TIMING: 5359000 CPU: 14093.3, 0.00259018/step Wall: 14093.3, 0.00259018/step, 3.33917 hours remaining, 211.781250 MB of memory in use. ENERGY: 5359000 687.6102 1889.0119 1837.4979 109.4516 -212934.3885 17961.8168 0.0000 0.0000 34432.7474 -156016.2526 298.0869 -190449.0000 -155921.7257 298.6870 -152.2462 -119.9795 562377.7989 -6.5705 -6.5909 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5360000 WRITING COORDINATES TO RESTART FILE AT STEP 5360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5360000 -211.35 -51.0386 163.535 -51.0387 -123.973 -86.9745 163.535 -86.9759 -48.0535 GPRESSURE: 5360000 -108.402 27.2827 129.933 43.3515 -113.823 -90.1334 169.312 -52.1604 -44.8023 PRESSAVG: 5360000 -20.908 10.4178 4.53686 10.4178 -0.923472 -6.76633 4.53687 -6.76631 30.1257 GPRESSAVG: 5360000 -21.2515 10.7401 4.44652 10.3769 -0.682484 -6.96357 4.69966 -6.93133 30.1559 TIMING: 5360000 CPU: 14096, 0.00263462/step Wall: 14096, 0.00263462/step, 3.39574 hours remaining, 211.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5360000 674.9255 1906.5110 1836.4047 119.2100 -212926.7943 18029.3124 0.0000 0.0000 34470.7603 -155889.6703 298.4160 -190360.4306 -155795.6746 298.8723 -127.7922 -89.0092 562441.1444 2.7647 2.7406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5360000 WRITING VELOCITIES TO RESTART FILE AT STEP 5360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14100.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14100.1 LDB: =============== DONE WITH MIGRATION ================ 14100.1 LDB: ============= START OF LOAD BALANCING ============== 14100.4 LDB: Largest compute 5798 load 0.025251 is 21.0% of average load 0.120362 LDB: Average compute 0.001359 is 1.1% of average load 0.120362 LDB: TIME 14100.4 LOAD: AVG 0.120362 MAX 0.172126 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.031 MB LDB: TIME 14100.4 LOAD: AVG 0.120362 MAX 0.172126 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 14100.4 LOAD: AVG 0.120362 MAX 0.172126 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14100.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14100.4 PRESSURE: 5361000 -180.382 -8.69418 83.4854 -8.69418 85.7513 -34.0251 83.4868 -34.0249 -143.988 GPRESSURE: 5361000 -144.679 -52.2289 77.7837 -4.0288 88.4486 -80.2779 79.3191 -24.1433 -78.745 PRESSAVG: 5361000 -18.5172 -2.04151 -9.45265 -2.0415 31.3723 15.4581 -9.45265 15.4581 -9.89953 GPRESSAVG: 5361000 -18.6865 -2.19108 -9.7623 -2.60238 31.3648 15.7708 -9.09366 15.5732 -9.79366 TIMING: 5361000 CPU: 14098.6, 0.0026153/step Wall: 14098.6, 0.0026153/step, 3.3701 hours remaining, 210.617188 MB of memory in use. ENERGY: 5361000 645.5607 1905.3127 1838.9857 108.4254 -212902.2730 18100.3780 0.0000 0.0000 34534.6630 -155768.9476 298.9692 -190303.6106 -155672.7537 298.8307 -79.5397 -44.9917 562752.2989 0.9852 0.9616 PRESSURE: 5362000 137.506 220.287 -3.13829 220.287 -26.8205 166.398 -3.13754 166.4 0.685629 GPRESSURE: 5362000 216.119 201.419 40.2545 212.366 -32.5692 113.189 -4.63655 192.513 27.3325 PRESSAVG: 5362000 13.3167 -11.2977 -3.71933 -11.2977 -12.4134 2.72046 -3.71932 2.72044 -14.3532 GPRESSAVG: 5362000 13.3017 -11.2064 -3.45705 -11.1191 -12.4471 2.56676 -3.89537 3.1669 -14.6507 TIMING: 5362000 CPU: 14101.2, 0.00259608/step Wall: 14101.2, 0.00259608/step, 3.34461 hours remaining, 210.617188 MB of memory in use. ENERGY: 5362000 622.6627 1871.0353 1835.9642 104.6532 -213030.2927 18137.0479 0.0000 0.0000 34649.3586 -155809.5708 299.9622 -190458.9294 -155715.1824 298.9759 37.1237 70.2941 560295.9067 -4.4833 -4.5987 PRESSURE: 5363000 -114.781 -92.957 -24.963 -92.9573 13.4276 1.86705 -24.9635 1.86595 -207.685 GPRESSURE: 5363000 -55.7847 -115.663 28.4523 -106.63 2.57102 -5.48004 -59.7023 -57.3885 -146.215 PRESSAVG: 5363000 37.1529 -37.3544 -3.80837 -37.3543 -22.0218 8.58395 -3.80838 8.58394 -13.8169 GPRESSAVG: 5363000 37.2863 -37.4256 -3.44915 -37.1082 -22.0783 8.85889 -4.00891 8.32654 -13.8128 TIMING: 5363000 CPU: 14103.8, 0.0025911/step Wall: 14103.8, 0.0025911/step, 3.33748 hours remaining, 210.617188 MB of memory in use. ENERGY: 5363000 669.7547 1845.0249 1830.5900 112.8718 -212729.5194 18152.9483 0.0000 0.0000 34570.7192 -155547.6104 299.2814 -190118.3296 -155457.1188 299.5936 -103.0128 -66.4761 563197.9990 0.4381 0.4651 PRESSURE: 5364000 149.492 106.582 -24.3039 106.582 104.049 17.2951 -24.3032 17.2958 -130.285 GPRESSURE: 5364000 176.095 102.417 -75.9315 30.9451 174.452 56.1897 -49.3137 37.9359 -138.094 PRESSAVG: 5364000 14.3411 0.740842 -5.05124 0.740807 -2.62185 3.63516 -5.05122 3.63516 -2.99141 GPRESSAVG: 5364000 14.4505 0.769593 -5.68495 0.617017 -2.60079 3.59021 -4.55615 3.59383 -3.13194 TIMING: 5364000 CPU: 14106.4, 0.00259652/step Wall: 14106.4, 0.00259652/step, 3.34374 hours remaining, 210.617188 MB of memory in use. ENERGY: 5364000 641.8416 1894.6441 1808.4119 100.7178 -212690.5649 18087.3296 0.0000 0.0000 34413.3972 -155744.2227 297.9194 -190157.6199 -155649.6202 299.5418 41.0855 70.8179 562236.2837 2.9093 2.9059 LDB: ============= START OF LOAD BALANCING ============== 14110.5 LDB: ============== END OF LOAD BALANCING =============== 14110.5 LDB: =============== DONE WITH MIGRATION ================ 14110.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14110.8 LDB: Largest compute 5798 load 0.023876 is 19.8% of average load 0.120293 LDB: Average compute 0.001354 is 1.1% of average load 0.120293 LDB: TIME 14110.8 LOAD: AVG 0.120293 MAX 0.172543 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 14110.8 LOAD: AVG 0.120293 MAX 0.172543 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 14110.8 LOAD: AVG 0.120293 MAX 0.172543 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14110.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14110.8 PRESSURE: 5365000 -199.527 -113.764 -35.9613 -113.765 -23.0468 -36.0857 -35.9608 -36.0858 63.7177 GPRESSURE: 5365000 -171.579 -70.1162 -6.23226 -113.874 -6.48926 -0.915823 -46.132 4.86829 116.121 PRESSAVG: 5365000 -1.37258 -13.8306 -1.41558 -13.8306 -5.79795 3.18997 -1.41555 3.18998 5.89169 GPRESSAVG: 5365000 -1.3171 -13.7882 -0.854094 -13.3827 -5.77693 2.76277 -1.81204 3.58766 5.83993 TIMING: 5365000 CPU: 14109, 0.00260884/step Wall: 14109, 0.00260884/step, 3.35889 hours remaining, 211.386719 MB of memory in use. ENERGY: 5365000 651.8594 1920.6177 1822.4794 109.9604 -212953.1887 18206.0154 0.0000 0.0000 34607.7364 -155634.5200 299.6018 -190242.2564 -155539.0837 298.9707 -52.9519 -20.6491 562719.9386 -0.4263 -0.4180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5365000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5365000 WRITING COORDINATES TO RESTART FILE AT STEP 5365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5366000 -57.175 -70.3 9.55264 -70.3011 -200.82 205.978 9.55457 205.979 -25.7274 GPRESSURE: 5366000 -19.8491 -32.3929 30.38 -82.0114 -191.402 221.902 101.097 185.884 20.1085 PRESSAVG: 5366000 -17.5474 -9.79362 -10.4014 -9.79363 -6.83039 -23.2834 -10.4014 -23.2834 38.5848 GPRESSAVG: 5366000 -17.4887 -9.89073 -10.639 -9.9689 -6.82288 -22.8535 -10.0101 -23.746 38.5644 TIMING: 5366000 CPU: 14112.9, 0.00389849/step Wall: 14112.9, 0.00389849/step, 5.01823 hours remaining, 211.386719 MB of memory in use. ENERGY: 5366000 651.9890 1892.9428 1825.1429 101.2791 -212687.8706 17998.7486 0.0000 0.0000 34715.8729 -155501.8952 300.5380 -190217.7682 -155408.9153 300.4057 -94.5743 -63.7144 562751.5153 4.7357 4.7510 PRESSURE: 5367000 -144.889 34.812 -193.225 34.8131 200.465 -53.4207 -193.224 -53.4213 -193.505 GPRESSURE: 5367000 -131.447 -17.4832 -250.066 97.8022 254 -55.8478 -104.195 -67.7754 -153.75 PRESSAVG: 5367000 9.02119 13.3693 -10.3187 13.3693 -27.0322 8.10758 -10.3187 8.10758 10.759 GPRESSAVG: 5367000 9.28327 13.777 -10.5084 12.8819 -26.8639 7.42543 -10.015 7.70589 10.6347 TIMING: 5367000 CPU: 14115.5, 0.00259622/step Wall: 14115.5, 0.00259622/step, 3.34119 hours remaining, 211.386719 MB of memory in use. ENERGY: 5367000 655.9778 1852.5138 1844.2355 107.7542 -212807.8681 18151.3235 0.0000 0.0000 34765.7296 -155430.3338 300.9696 -190196.0634 -155338.7917 299.4923 -45.9761 -10.3991 563428.4909 -2.4173 -2.3153 PRESSURE: 5368000 -79.8126 30.4437 -98.5945 30.4438 -334.869 -121.372 -98.5952 -121.371 -434.829 GPRESSURE: 5368000 -60.406 85.8644 -50.6949 -33.396 -309.788 -180.16 -175.23 -54.3 -359.037 PRESSAVG: 5368000 1.72029 14.5967 -10.5506 14.5967 -3.12835 -38.6031 -10.5506 -38.6031 -16.9419 GPRESSAVG: 5368000 1.61326 15.1679 -10.6132 14.6609 -3.33766 -38.6756 -10.9408 -38.4479 -16.8073 TIMING: 5368000 CPU: 14118.1, 0.00259488/step Wall: 14118.1, 0.00259488/step, 3.33874 hours remaining, 211.386719 MB of memory in use. ENERGY: 5368000 701.1157 1952.1814 1838.3895 109.1591 -212794.7414 17900.9189 0.0000 0.0000 34635.2044 -155657.7724 299.8396 -190292.9768 -155554.8345 300.2063 -283.1704 -243.0770 562414.8234 -6.1167 -6.1772 LDB: ============= START OF LOAD BALANCING ============== 14122.2 LDB: ============== END OF LOAD BALANCING =============== 14122.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14122.2 LDB: ============= START OF LOAD BALANCING ============== 14122.5 LDB: Largest compute 5797 load 0.024895 is 20.7% of average load 0.120345 LDB: Average compute 0.001355 is 1.1% of average load 0.120345 LDB: TIME 14122.5 LOAD: AVG 0.120345 MAX 0.171263 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.668 MB LDB: TIME 14122.5 LOAD: AVG 0.120345 MAX 0.171263 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: TIME 14122.5 LOAD: AVG 0.120345 MAX 0.171263 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: ============== END OF LOAD BALANCING =============== 14122.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14122.5 PRESSURE: 5369000 290.186 26.132 97.8371 26.1314 118.868 151.814 97.8382 151.815 216.033 GPRESSURE: 5369000 307.271 11.3789 61.0068 31.5328 180.464 145.414 188.234 149.227 234.854 PRESSAVG: 5369000 12.368 -10.5276 -14.1977 -10.5276 -2.14395 -3.40401 -14.1977 -3.40405 6.54873 GPRESSAVG: 5369000 12.4915 -10.9078 -14.2101 -10.3551 -1.67409 -3.28564 -13.9929 -3.27663 6.20009 TIMING: 5369000 CPU: 14120.7, 0.00261493/step Wall: 14120.7, 0.00261493/step, 3.36382 hours remaining, 211.640625 MB of memory in use. ENERGY: 5369000 608.3395 1812.5979 1863.9222 104.6882 -212956.3704 18386.1130 0.0000 0.0000 34661.4063 -155519.3034 300.0665 -190180.7097 -155426.3296 300.2112 208.3625 240.8630 561687.7244 5.5909 5.6725 PRESSURE: 5370000 -270.661 -208.312 56.151 -208.313 -77.857 -9.45956 56.1523 -9.45995 -221.675 GPRESSURE: 5370000 -270.838 -276.955 23.8902 -152.779 -36.6855 -105.18 32.4954 38.2143 -168.475 PRESSAVG: 5370000 -10.2859 3.99058 4.27588 3.99057 -30.6082 6.90956 4.27591 6.90953 50.2877 GPRESSAVG: 5370000 -10.4158 4.14351 4.37277 3.83535 -30.4995 7.70743 4.28021 6.50625 50.2137 TIMING: 5370000 CPU: 14123.3, 0.00259969/step Wall: 14123.3, 0.00259969/step, 3.34348 hours remaining, 211.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5370000 641.0156 1866.7809 1841.2471 103.3536 -212651.2099 17829.6393 0.0000 0.0000 34596.4017 -155772.7717 299.5037 -190369.1734 -155681.7736 299.3266 -190.0641 -158.6662 563549.8069 3.1312 3.0995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5370000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5370000 WRITING COORDINATES TO RESTART FILE AT STEP 5370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5371000 59.6526 79.9972 170.17 79.9975 223.867 29.98 170.172 29.98 73.0966 GPRESSURE: 5371000 110.634 232.896 89.398 22.0858 255.265 -58.7345 267.114 38.3503 93.0969 PRESSAVG: 5371000 -23.9474 -36.309 -23.6061 -36.3089 51.0179 -18.2173 -23.6061 -18.2173 -25.5351 GPRESSAVG: 5371000 -23.7074 -36.5344 -23.5844 -36.0277 50.6571 -18.6618 -24.014 -18.1888 -25.3609 TIMING: 5371000 CPU: 14126.1, 0.00283974/step Wall: 14126.1, 0.00283974/step, 3.65143 hours remaining, 211.640625 MB of memory in use. ENERGY: 5371000 616.9007 1877.4706 1845.8868 99.7037 -213263.7197 18520.9758 0.0000 0.0000 34548.6707 -155754.1114 299.0905 -190302.7820 -155656.9785 299.5266 118.8721 152.9987 562950.5314 0.5118 0.5296 PRESSURE: 5372000 -46.016 -59.9745 -116.088 -59.975 -130.711 -22.5127 -116.087 -22.5122 504.356 GPRESSURE: 5372000 2.28478 -47.816 8.42359 -62.9262 -65.0003 -20.8699 -163.455 -47.0054 491.037 PRESSAVG: 5372000 4.72228 25.1099 8.82448 25.11 25.3396 -47.9207 8.82446 -47.9207 -17.4015 GPRESSAVG: 5372000 4.41837 25.2039 8.49238 25.3343 25.6808 -48.0619 8.93329 -47.7861 -17.3136 TIMING: 5372000 CPU: 14128.7, 0.00260647/step Wall: 14128.7, 0.00260647/step, 3.35076 hours remaining, 211.640625 MB of memory in use. ENERGY: 5372000 606.5449 1893.4512 1844.3046 96.6991 -213111.0654 18176.9412 0.0000 0.0000 34579.7622 -155913.3621 299.3597 -190493.1243 -155816.4286 298.7625 109.2099 142.7738 560692.9568 4.2201 4.2619 LDB: ============= START OF LOAD BALANCING ============== 14132.9 LDB: ============== END OF LOAD BALANCING =============== 14132.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14132.9 LDB: ============= START OF LOAD BALANCING ============== 14133.1 LDB: Largest compute 5797 load 0.022721 is 18.9% of average load 0.120403 LDB: Average compute 0.001363 is 1.1% of average load 0.120403 LDB: TIME 14133.1 LOAD: AVG 0.120403 MAX 0.168288 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.062 MB LDB: TIME 14133.1 LOAD: AVG 0.120403 MAX 0.168288 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.062 MB LDB: TIME 14133.1 LOAD: AVG 0.120403 MAX 0.168288 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.062 MB LDB: ============== END OF LOAD BALANCING =============== 14133.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14133.1 PRESSURE: 5373000 -52.236 193.776 -29.6537 193.777 99.0912 -49.0423 -29.6526 -49.0424 18.5015 GPRESSURE: 5373000 -90.8984 141.114 32.4781 261.386 172.932 -44.6196 -58.3974 -145.52 92.4585 PRESSAVG: 5373000 7.64904 17.2066 3.44774 17.2066 2.35548 -28.5939 3.44769 -28.5939 -10.028 GPRESSAVG: 5373000 7.66134 17.1678 3.1429 16.7406 2.15358 -28.6519 3.59107 -28.2959 -9.70237 TIMING: 5373000 CPU: 14131.3, 0.00262122/step Wall: 14131.3, 0.00262122/step, 3.36899 hours remaining, 211.199219 MB of memory in use. ENERGY: 5373000 645.5946 1925.9832 1868.7095 104.2934 -212852.0835 18186.0529 0.0000 0.0000 34352.1033 -155769.3467 297.3888 -190121.4499 -155682.2261 298.4774 21.7855 58.1640 562909.8946 -0.0078 0.0375 PRESSURE: 5374000 106.138 163.902 -7.34042 163.903 21.3328 20.9625 -7.33977 20.9618 25.7324 GPRESSURE: 5374000 150.589 130.617 -115.526 121.118 6.62799 1.0968 69.8807 2.80615 101.303 PRESSAVG: 5374000 -21.0289 34.8885 36.9821 34.8885 -2.50034 2.5083 36.9821 2.50831 25.8862 GPRESSAVG: 5374000 -20.954 34.5766 37.0484 35.2811 -2.29776 2.2697 36.8976 2.23531 25.6568 TIMING: 5374000 CPU: 14133.9, 0.00259935/step Wall: 14133.9, 0.00259935/step, 3.34016 hours remaining, 211.199219 MB of memory in use. ENERGY: 5374000 655.5200 1929.0562 1846.2377 99.6315 -213187.2394 18454.6415 0.0000 0.0000 34671.4239 -155530.7285 300.1532 -190202.1525 -155429.9286 299.4173 51.0678 86.1732 562894.8393 0.7856 0.8017 PRESSURE: 5375000 -238.306 94.453 -144.069 94.4531 -69.5409 178.691 -144.068 178.69 -282.507 GPRESSURE: 5375000 -204.287 146.822 -139.049 -0.536933 -49.9309 186.36 -150.726 154.75 -243.763 PRESSAVG: 5375000 -9.69235 -7.23326 -8.52366 -7.23326 35.6994 17.9821 -8.52367 17.9822 -9.76611 GPRESSAVG: 5375000 -9.82538 -6.63952 -8.04206 -7.35274 35.5736 18.004 -8.60054 18.0214 -9.60591 TIMING: 5375000 CPU: 14136.5, 0.00260429/step Wall: 14136.5, 0.00260429/step, 3.34579 hours remaining, 211.199219 MB of memory in use. ENERGY: 5375000 664.1650 1901.5624 1849.0902 106.0077 -212469.2341 17845.7361 0.0000 0.0000 34542.0630 -155560.6096 299.0333 -190102.6726 -155472.4780 299.4346 -196.7846 -165.9938 563419.5394 5.4136 5.3808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5375000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5375000 WRITING COORDINATES TO RESTART FILE AT STEP 5375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5376000 156.644 58.4608 -38.5996 58.4599 4.64354 47.0492 -38.5989 47.0495 -39.4775 GPRESSURE: 5376000 177.725 86.779 -10.0508 11.924 48.0015 49.2443 -89.9403 9.263 1.96205 PRESSAVG: 5376000 -12.6817 17.8068 -3.74386 17.8068 36.5494 20.8994 -3.74393 20.8994 -19.5519 GPRESSAVG: 5376000 -12.934 17.3988 -4.18027 17.7477 36.5707 20.9984 -3.40198 20.9252 -19.2989 TIMING: 5376000 CPU: 14139.2, 0.00261326/step Wall: 14139.2, 0.00261326/step, 3.35659 hours remaining, 211.199219 MB of memory in use. ENERGY: 5376000 623.4932 1872.2843 1816.8480 115.4592 -213080.6687 18329.2542 0.0000 0.0000 34657.7978 -155665.5321 300.0352 -190323.3299 -155564.9424 299.1690 40.6032 75.8963 562817.9985 1.4386 1.4459 LDB: ============= START OF LOAD BALANCING ============== 14143.3 LDB: ============== END OF LOAD BALANCING =============== 14143.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14143.3 LDB: ============= START OF LOAD BALANCING ============== 14143.6 LDB: Largest compute 5797 load 0.024291 is 20.2% of average load 0.120285 LDB: Average compute 0.001356 is 1.1% of average load 0.120285 LDB: TIME 14143.6 LOAD: AVG 0.120285 MAX 0.173919 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 14143.6 LOAD: AVG 0.120285 MAX 0.173919 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 14143.6 LOAD: AVG 0.120285 MAX 0.173919 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14143.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14143.6 PRESSURE: 5377000 113.518 -22.6895 128.349 -22.6894 51.2786 181.959 128.349 181.959 71.1453 GPRESSURE: 5377000 108.354 -75.7996 97.9476 -9.09889 96.0463 113.328 129.721 189.43 124.794 PRESSAVG: 5377000 -26.2401 -3.27733 -15.1913 -3.27734 27.4452 -14.3817 -15.1913 -14.3817 -4.18862 GPRESSAVG: 5377000 -26.4204 -3.27292 -14.9645 -2.95489 27.684 -14.4843 -15.5109 -14.4904 -4.35993 TIMING: 5377000 CPU: 14141.8, 0.00260501/step Wall: 14141.8, 0.00260501/step, 3.34526 hours remaining, 210.414062 MB of memory in use. ENERGY: 5377000 677.7466 1870.8016 1839.6451 103.1495 -213147.7520 18422.6277 0.0000 0.0000 34840.5443 -155393.2372 301.6173 -190233.7815 -155303.0492 299.7393 78.6474 109.7312 562204.8353 -0.9945 -1.0321 PRESSURE: 5378000 -97.5799 174.768 -223.039 174.769 15.8889 -41.8417 -223.037 -41.8414 -67.5036 GPRESSURE: 5378000 -92.2919 212.414 -206.279 212.808 22.9102 -35.3446 -197.652 84.7685 25.2741 PRESSAVG: 5378000 -5.57947 14.7879 25.2189 14.788 43.842 -35.2285 25.2189 -35.2285 -50.0498 GPRESSAVG: 5378000 -5.39237 14.5594 25.358 14.4818 43.3997 -35.0222 25.3203 -35.0333 -49.9823 TIMING: 5378000 CPU: 14144.4, 0.00260675/step Wall: 14144.4, 0.00260675/step, 3.34678 hours remaining, 210.414062 MB of memory in use. ENERGY: 5378000 628.2854 1902.2929 1850.8380 113.7851 -212766.0664 18071.2031 0.0000 0.0000 34894.1032 -155305.5586 302.0809 -190199.6618 -155209.2896 300.1480 -49.7315 -14.7025 564131.2995 -3.9291 -3.9916 PRESSURE: 5379000 -43.8223 6.65677 19.7134 6.65711 181.566 -43.0643 19.7142 -43.0648 -103.748 GPRESSURE: 5379000 -26.9613 -62.0892 -2.95003 38.5849 188.266 -22.2775 -58.7589 -42.4621 -29.1333 PRESSAVG: 5379000 -6.76127 -17.5162 9.0449 -17.5161 3.33084 -19.1803 9.04491 -19.1803 10.221 GPRESSAVG: 5379000 -6.62461 -17.0177 8.89178 -17.3558 3.4555 -19.538 9.23962 -19.0542 10.027 TIMING: 5379000 CPU: 14147, 0.00260635/step Wall: 14147, 0.00260635/step, 3.34554 hours remaining, 210.414062 MB of memory in use. ENERGY: 5379000 646.6311 1903.3437 1843.5862 111.8525 -213419.2619 18460.4217 0.0000 0.0000 34645.7753 -155807.6514 299.9311 -190453.4267 -155704.9263 299.7988 11.3321 44.0570 562282.6518 2.2635 2.2860 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5380000 WRITING COORDINATES TO RESTART FILE AT STEP 5380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5380000 -68.8217 50.5038 23.4063 50.5036 -218.42 66.0757 23.4064 66.076 -158.411 GPRESSURE: 5380000 -26.8498 28.6027 -59.4767 4.56768 -123.496 -27.8136 67.4155 113.463 -203.121 PRESSAVG: 5380000 -3.9879 -0.958942 -3.61907 -0.958919 6.07972 0.294773 -3.61908 0.294784 19.7543 GPRESSAVG: 5380000 -4.11897 -0.910633 -3.46672 -0.829656 5.82085 0.327568 -3.49715 0.784973 19.9223 TIMING: 5380000 CPU: 14149.8, 0.00279721/step Wall: 14149.8, 0.00279721/step, 3.58975 hours remaining, 210.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5380000 627.4954 1881.4041 1863.2670 110.6999 -213128.8100 18336.7409 0.0000 0.0000 34277.5399 -156031.6627 296.7433 -190309.2026 -155943.0877 298.5190 -148.5509 -117.8224 564924.0523 7.2820 7.2081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5380000 LDB: ============= START OF LOAD BALANCING ============== 14153.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14153.9 LDB: =============== DONE WITH MIGRATION ================ 14153.9 LDB: ============= START OF LOAD BALANCING ============== 14154.2 LDB: Largest compute 5798 load 0.022681 is 18.8% of average load 0.120401 LDB: Average compute 0.001358 is 1.1% of average load 0.120401 LDB: TIME 14154.2 LOAD: AVG 0.120401 MAX 0.170526 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.414 MB LDB: TIME 14154.2 LOAD: AVG 0.120401 MAX 0.170526 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.414 MB LDB: TIME 14154.2 LOAD: AVG 0.120401 MAX 0.170526 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.414 MB LDB: ============== END OF LOAD BALANCING =============== 14154.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14154.2 PRESSURE: 5381000 -46.5118 5.38408 -177.764 5.38303 -179.72 134.914 -177.764 134.915 -52.2752 GPRESSURE: 5381000 -29.8296 12.422 -226.658 12.0116 -94.7972 112.76 -136.132 115.574 -43.7137 PRESSAVG: 5381000 -7.41872 -6.80368 -0.888294 -6.80372 -6.69965 -3.6771 -0.888308 -3.67706 8.63467 GPRESSAVG: 5381000 -7.38433 -6.8452 -0.574484 -7.55019 -6.74178 -3.82003 -1.25351 -4.17156 8.51745 TIMING: 5381000 CPU: 14152.4, 0.00262552/step Wall: 14152.4, 0.00262552/step, 3.36869 hours remaining, 211.253906 MB of memory in use. ENERGY: 5381000 624.7051 1878.8596 1827.9455 111.3376 -213151.5816 18180.7534 0.0000 0.0000 34681.2266 -155846.7538 300.2380 -190527.9804 -155746.0836 297.9616 -92.8355 -56.1135 562699.8134 -1.8279 -1.8696 PRESSURE: 5382000 116.273 90.9329 162.057 90.9311 304.44 161.967 162.056 161.967 120.927 GPRESSURE: 5382000 147.1 92.6855 135.07 174.845 331.342 167.564 142.791 112.514 163.851 PRESSAVG: 5382000 -3.01671 -2.58353 24.0786 -2.5835 -10.5234 39.3409 24.0786 39.3409 16.768 GPRESSAVG: 5382000 -2.90443 -2.55413 24.2904 -2.13799 -10.4461 39.1278 24.1558 39.2501 16.5761 TIMING: 5382000 CPU: 14155, 0.0026077/step Wall: 14155, 0.0026077/step, 3.3451 hours remaining, 211.253906 MB of memory in use. ENERGY: 5382000 597.8901 1973.8183 1848.8784 115.6581 -213038.5653 18353.2947 0.0000 0.0000 34392.8891 -155756.1366 297.7419 -190149.0257 -155658.1620 298.3029 180.5466 214.0979 561637.3552 1.0759 1.0752 PRESSURE: 5383000 -160.329 163.51 80.119 163.51 -55.3844 75.3124 80.1176 75.3111 19.0939 GPRESSURE: 5383000 -60.8132 190.85 -2.49245 178.614 -46.1276 133.533 173.963 -0.275821 18.2504 PRESSAVG: 5383000 -6.15578 -11.6712 -3.65272 -11.6712 -18.379 12.6597 -3.6527 12.6597 28.05 GPRESSAVG: 5383000 -6.25307 -11.6984 -3.73527 -11.7332 -18.2479 13.1187 -4.14841 12.387 28.2644 TIMING: 5383000 CPU: 14157.6, 0.00260634/step Wall: 14157.6, 0.00260634/step, 3.34263 hours remaining, 211.253906 MB of memory in use. ENERGY: 5383000 648.5176 1896.2020 1860.6876 91.7383 -212818.8288 18110.2589 0.0000 0.0000 34540.9498 -155670.4746 299.0237 -190211.4245 -155575.2918 299.3037 -65.5399 -29.5635 562679.9046 1.1717 1.2545 PRESSURE: 5384000 104.885 0.728278 39.3028 0.728493 150.821 -71.4002 39.3028 -71.4 33.9455 GPRESSURE: 5384000 134.423 72.2493 -27.5232 82.3068 187.5 -36.3556 118.82 -44.138 55.3939 PRESSAVG: 5384000 11.5541 25.4283 -14.9992 25.4283 -2.87977 7.84458 -14.9992 7.84459 -6.25487 GPRESSAVG: 5384000 11.5626 25.8571 -15.0315 25.4846 -3.00503 7.25621 -14.6081 8.29821 -6.41239 TIMING: 5384000 CPU: 14160.2, 0.00260261/step Wall: 14160.2, 0.00260261/step, 3.33713 hours remaining, 211.253906 MB of memory in use. ENERGY: 5384000 630.4374 1901.3770 1860.4096 112.6714 -212880.2279 18250.1520 0.0000 0.0000 34609.2714 -155515.9091 299.6151 -190125.1805 -155425.6803 299.1637 96.5506 125.7725 561612.5111 0.8065 0.7151 LDB: ============= START OF LOAD BALANCING ============== 14164.4 LDB: ============== END OF LOAD BALANCING =============== 14164.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14164.4 LDB: ============= START OF LOAD BALANCING ============== 14164.6 LDB: Largest compute 5798 load 0.023541 is 19.6% of average load 0.120304 LDB: Average compute 0.001357 is 1.1% of average load 0.120304 LDB: TIME 14164.6 LOAD: AVG 0.120304 MAX 0.171023 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 14164.6 LOAD: AVG 0.120304 MAX 0.171023 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 14164.6 LOAD: AVG 0.120304 MAX 0.171023 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: ============== END OF LOAD BALANCING =============== 14164.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14164.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5385000 WRITING COORDINATES TO RESTART FILE AT STEP 5385000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5385000 -204.149 -147.928 -136.068 -147.929 3.73512 -85.5035 -136.067 -85.504 -216.317 GPRESSURE: 5385000 -165.974 -93.4372 -101.622 -171.886 51.1014 10.4203 -196.686 -87.7613 -181.699 PRESSAVG: 5385000 -14.0204 -3.50172 31.4521 -3.50171 14.3797 -13.0753 31.4521 -13.0753 -9.05483 GPRESSAVG: 5385000 -14.0693 -3.67511 31.0784 -3.37977 14.2566 -12.4473 31.5558 -13.2767 -9.03025 TIMING: 5385000 CPU: 14162.8, 0.00262946/step Wall: 14162.8, 0.00262946/step, 3.37082 hours remaining, 210.757812 MB of memory in use. ENERGY: 5385000 634.0142 1862.8623 1866.9557 120.1908 -212430.8371 17791.2711 0.0000 0.0000 34351.2884 -155804.2546 297.3817 -190155.5430 -155700.9442 299.4756 -138.9102 -98.8570 562676.2566 -2.8985 -2.9476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5385000 WRITING VELOCITIES TO RESTART FILE AT STEP 5385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5386000 -94.6541 105.398 -7.41978 105.399 -86.9923 81.4992 -7.41855 81.4983 -222.222 GPRESSURE: 5386000 -44.4918 117.794 -135.056 89.8165 -69.4603 51.272 16.9274 142.501 -189.386 PRESSAVG: 5386000 -16.5245 -4.4536 -13.8671 -4.45358 40.1439 32.7368 -13.8671 32.7367 -27.8673 GPRESSAVG: 5386000 -16.6425 -4.53275 -13.5956 -4.75029 40.1643 32.5372 -13.7247 32.6175 -27.6462 TIMING: 5386000 CPU: 14165.7, 0.00287438/step Wall: 14165.7, 0.00287438/step, 3.684 hours remaining, 210.757812 MB of memory in use. ENERGY: 5386000 658.9800 1907.5446 1852.0458 102.9665 -213205.8250 18220.9530 0.0000 0.0000 34362.6772 -156100.6578 297.4803 -190463.3351 -156007.4441 298.3786 -134.6227 -101.1128 563031.1790 -1.4160 -1.3748 PRESSURE: 5387000 281.985 62.6353 -15.9974 62.6347 267.698 77.2034 -15.9968 77.2037 219.361 GPRESSURE: 5387000 339.325 127.604 -6.3689 -2.6067 291.992 94.7547 -77.3199 178.632 241.524 PRESSAVG: 5387000 18.4224 4.8123 6.8125 4.8123 -45.1835 -9.11994 6.81248 -9.11996 23.1223 GPRESSAVG: 5387000 18.1569 4.29551 7.16569 5.23199 -45.1018 -9.12219 6.69285 -8.89515 23.2632 TIMING: 5387000 CPU: 14168.3, 0.00260046/step Wall: 14168.3, 0.00260046/step, 3.3322 hours remaining, 210.757812 MB of memory in use. ENERGY: 5387000 635.6564 1875.1116 1838.2908 98.0937 -213467.1855 18586.4880 0.0000 0.0000 34502.2365 -155931.3085 298.6885 -190433.5450 -155843.0596 298.3931 256.3479 290.9469 560416.3515 -1.2129 -1.2272 PRESSURE: 5388000 362.541 -33.8148 71.6779 -33.8138 333.824 87.8409 71.679 87.8399 213.874 GPRESSURE: 5388000 374.435 -11.7224 104.715 -19.8531 333.057 81.9653 50.5232 84.1412 291.66 PRESSAVG: 5388000 -6.64475 -15.7355 -14.3676 -15.7355 -22.8997 -3.33793 -14.3676 -3.33795 40.4509 GPRESSAVG: 5388000 -6.49975 -15.0108 -14.1483 -15.6282 -23.0611 -3.16721 -14.46 -3.49542 40.2446 TIMING: 5388000 CPU: 14170.9, 0.0025959/step Wall: 14170.9, 0.0025959/step, 3.32564 hours remaining, 210.757812 MB of memory in use. ENERGY: 5388000 601.3808 1897.7437 1864.2551 98.7969 -213386.8659 18477.6731 0.0000 0.0000 34646.8339 -155800.1824 299.9403 -190447.0163 -155710.0720 298.9905 303.4132 333.0505 561026.1914 3.6355 3.5612 LDB: ============= START OF LOAD BALANCING ============== 14175.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14175.1 LDB: =============== DONE WITH MIGRATION ================ 14175.1 LDB: ============= START OF LOAD BALANCING ============== 14175.3 LDB: Largest compute 5798 load 0.023673 is 19.7% of average load 0.120382 LDB: Average compute 0.001362 is 1.1% of average load 0.120382 LDB: TIME 14175.3 LOAD: AVG 0.120382 MAX 0.169665 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 14175.3 LOAD: AVG 0.120382 MAX 0.169665 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 14175.3 LOAD: AVG 0.120382 MAX 0.169665 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: ============== END OF LOAD BALANCING =============== 14175.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14175.3 PRESSURE: 5389000 70.6485 -46.6782 88.5658 -46.6784 -74.0595 -40.5575 88.5657 -40.5577 -43.978 GPRESSURE: 5389000 136.165 -32.4461 108.577 -43.1937 -61.1759 -8.44277 25.1274 -76.6241 -13.0946 PRESSAVG: 5389000 -15.7407 -31.3384 26.3698 -31.3384 28.8361 5.88704 26.3698 5.88702 -1.32062 GPRESSAVG: 5389000 -15.9047 -31.9404 26.011 -31.5296 29.1206 6.53804 26.5475 5.70633 -1.26909 TIMING: 5389000 CPU: 14173.5, 0.00260752/step Wall: 14173.5, 0.00260752/step, 3.33979 hours remaining, 212.230469 MB of memory in use. ENERGY: 5389000 678.5151 1880.1602 1817.6186 110.2410 -213098.6474 18255.8058 0.0000 0.0000 34541.4120 -155814.8948 299.0277 -190356.3068 -155722.2264 298.6897 -15.7963 20.6315 561650.8806 3.9249 3.9823 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5390000 WRITING COORDINATES TO RESTART FILE AT STEP 5390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5390000 -501.297 149.392 -9.75579 149.393 153.184 2.50779 -9.7559 2.50728 -229.307 GPRESSURE: 5390000 -431.246 219.979 -21.3871 181.179 160.808 3.15785 69.4961 11.2608 -214.44 PRESSAVG: 5390000 -14.202 -2.6284 -8.2908 -2.6284 42.2431 31.6264 -8.29083 31.6264 -16.3769 GPRESSAVG: 5390000 -14.0368 -2.68542 -8.49754 -2.639 41.8991 30.7637 -8.73675 32.151 -16.1317 TIMING: 5390000 CPU: 14176.1, 0.0026076/step Wall: 14176.1, 0.0026076/step, 3.33917 hours remaining, 212.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5390000 643.2350 1892.8762 1843.8128 106.4725 -213354.1719 18226.2821 0.0000 0.0000 34572.3838 -156069.1094 299.2958 -190641.4932 -155969.4961 298.1073 -192.4734 -161.6259 562090.0377 3.8881 3.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5390000 WRITING VELOCITIES TO RESTART FILE AT STEP 5390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5391000 191.012 -174.283 -121.811 -174.282 -97.9294 35.1413 -121.813 35.1406 -6.85017 GPRESSURE: 5391000 210.672 -153.407 -172.026 -144.646 -47.7815 23.0645 -145.261 26.0427 5.83178 PRESSAVG: 5391000 -5.84438 -1.53513 24.097 -1.53513 25.0665 16.2186 24.0969 16.2186 -3.83648 GPRESSAVG: 5391000 -5.51113 -1.5527 24.1358 -1.78729 25.0466 16.4426 23.9806 16.1113 -4.32326 TIMING: 5391000 CPU: 14178.7, 0.0026089/step Wall: 14178.7, 0.0026089/step, 3.34011 hours remaining, 212.230469 MB of memory in use. ENERGY: 5391000 604.0426 1948.0448 1817.6902 118.5513 -213096.1853 18120.7222 0.0000 0.0000 34533.1525 -155953.9816 298.9562 -190487.1341 -155855.8422 298.4477 28.7441 56.2409 562098.5057 5.1285 5.0707 PRESSURE: 5392000 8.85993 -105.05 -29.2287 -105.052 -41.9659 15.2297 -29.2292 15.2308 -128.356 GPRESSURE: 5392000 21.955 -64.3024 -24.0208 -158.203 -7.60462 50.3027 -30.0966 -22.9875 -78.8095 PRESSAVG: 5392000 0.329294 -14.3504 24.3069 -14.3504 -23.3923 -3.05279 24.3069 -3.05281 18.4519 GPRESSAVG: 5392000 -0.0634704 -14.3143 24.3104 -14.5013 -23.3295 -3.06877 24.5398 -3.45552 18.8564 TIMING: 5392000 CPU: 14181.3, 0.00260083/step Wall: 14181.3, 0.00260083/step, 3.32906 hours remaining, 212.230469 MB of memory in use. ENERGY: 5392000 634.0688 1863.5719 1848.3256 99.2227 -213060.6124 18267.2530 0.0000 0.0000 34413.9989 -155934.1714 297.9246 -190348.1703 -155839.1692 298.9846 -53.8207 -21.4864 561849.4244 -1.5370 -1.5122 LDB: ============= START OF LOAD BALANCING ============== 14185.5 LDB: ============== END OF LOAD BALANCING =============== 14185.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14185.5 LDB: ============= START OF LOAD BALANCING ============== 14185.7 LDB: Largest compute 5798 load 0.023151 is 19.2% of average load 0.120317 LDB: Average compute 0.001352 is 1.1% of average load 0.120317 LDB: TIME 14185.7 LOAD: AVG 0.120317 MAX 0.170611 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 14185.7 LOAD: AVG 0.120317 MAX 0.170611 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 14185.7 LOAD: AVG 0.120317 MAX 0.170611 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14185.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14185.8 PRESSURE: 5393000 -297.888 100.09 -42.3254 100.089 1.50609 -105.498 -42.3264 -105.497 -28.3575 GPRESSURE: 5393000 -254.686 196.2 -28.8968 -0.42321 39.1478 -82.0274 -29.5681 -154.726 -17.9383 PRESSAVG: 5393000 -16.1452 41.7878 -16.6062 41.7878 -7.09644 -16.4753 -16.6062 -16.4753 30.7309 GPRESSAVG: 5393000 -16.1729 42.0452 -16.6682 41.3184 -6.95605 -16.1354 -16.4915 -16.5171 30.5118 TIMING: 5393000 CPU: 14183.9, 0.00260946/step Wall: 14183.9, 0.00260946/step, 3.33939 hours remaining, 212.738281 MB of memory in use. ENERGY: 5393000 637.9184 1908.2000 1832.8562 106.6876 -212904.7261 18067.6008 0.0000 0.0000 34440.3086 -155911.1545 298.1524 -190351.4631 -155816.0832 298.0985 -108.2466 -77.8255 562396.1053 2.4964 2.4610 PRESSURE: 5394000 -50.7858 -178.179 -157.647 -178.18 -31.4333 68.7565 -157.647 68.7556 111.153 GPRESSURE: 5394000 2.88073 -196.106 -208.017 -232.735 -40.8249 20.6286 -160.7 116.942 163.369 PRESSAVG: 5394000 -26.2563 -10.5131 -12.8859 -10.5131 -9.40507 -16.5293 -12.8859 -16.5293 23.4733 GPRESSAVG: 5394000 -26.1382 -11.0222 -12.6192 -10.3092 -9.57595 -16.5925 -13.2609 -16.2678 23.6197 TIMING: 5394000 CPU: 14186.5, 0.00259845/step Wall: 14186.5, 0.00259845/step, 3.32457 hours remaining, 212.808594 MB of memory in use. ENERGY: 5394000 613.4649 1947.4074 1844.0557 110.2685 -213151.4241 18158.0376 0.0000 0.0000 34517.0118 -155961.1782 298.8164 -190478.1900 -155867.1829 298.6041 9.6446 41.8083 561348.5437 -4.0627 -4.0315 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5395000 WRITING COORDINATES TO RESTART FILE AT STEP 5395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5395000 72.391 -64.2915 114.029 -64.2925 176.513 82.812 114.028 82.8113 319.515 GPRESSURE: 5395000 103.998 -58.1176 152.28 -67.0183 196.287 104.686 96.2978 32.3846 364.946 PRESSAVG: 5395000 -6.44981 -14.9014 -5.33461 -14.9014 -0.892721 -37.4766 -5.33462 -37.4766 12.7235 GPRESSAVG: 5395000 -6.41449 -14.8331 -5.15718 -14.9153 -0.750661 -37.6474 -5.17858 -37.399 12.6034 TIMING: 5395000 CPU: 14189.6, 0.00301117/step Wall: 14189.6, 0.00301117/step, 3.85179 hours remaining, 212.808594 MB of memory in use. ENERGY: 5395000 643.9874 1915.3964 1838.6397 103.6049 -213319.9851 18601.4905 0.0000 0.0000 34634.4226 -155582.4437 299.8329 -190216.8663 -155486.1235 299.0617 189.4730 221.7436 563021.1181 1.7936 1.8127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5395000 PRESSURE: 5396000 -27.8683 -108.719 -25.1961 -108.72 -11.966 -97.8145 -25.1962 -97.8148 -225.633 GPRESSURE: 5396000 47.6658 -159.588 -36.6742 -72.644 -23.3072 -42.6256 -82.9442 -111.9 -199.155 PRESSAVG: 5396000 23.648 -9.87711 -12.1472 -9.87714 -28.4485 -19.9684 -12.1473 -19.9684 12.7419 GPRESSAVG: 5396000 23.6426 -9.96599 -12.3462 -9.95773 -28.4734 -20.1205 -12.5005 -19.9005 12.5366 TIMING: 5396000 CPU: 14192.2, 0.00260057/step Wall: 14192.2, 0.00260057/step, 3.32584 hours remaining, 212.808594 MB of memory in use. ENERGY: 5396000 603.7165 1823.0997 1846.9157 92.7131 -212613.3018 18170.5781 0.0000 0.0000 34497.9452 -155578.3334 298.6514 -190076.2786 -155472.1687 298.8233 -88.4890 -58.2655 563335.6148 2.6471 2.5686 LDB: ============= START OF LOAD BALANCING ============== 14196.3 LDB: ============== END OF LOAD BALANCING =============== 14196.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14196.3 LDB: ============= START OF LOAD BALANCING ============== 14196.6 LDB: Largest compute 5798 load 0.024013 is 20.0% of average load 0.120346 LDB: Average compute 0.001358 is 1.1% of average load 0.120346 LDB: TIME 14196.6 LOAD: AVG 0.120346 MAX 0.172408 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.309 MB LDB: TIME 14196.6 LOAD: AVG 0.120346 MAX 0.172408 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: TIME 14196.6 LOAD: AVG 0.120346 MAX 0.172408 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14196.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14196.6 PRESSURE: 5397000 -21.0921 -29.5482 -83.734 -29.5481 -142.703 -2.14107 -83.7325 -2.14038 -63.7793 GPRESSURE: 5397000 1.26822 -58.0641 -23.892 -38.5318 -126.2 47.7968 -112.568 -16.8605 -13.107 PRESSAVG: 5397000 22.8909 13.44 13.7541 13.44 -8.92486 7.72952 13.7542 7.72957 -0.501043 GPRESSAVG: 5397000 22.6851 14.0174 13.539 13.6786 -9.05657 7.9798 14.246 7.44022 -0.0428885 TIMING: 5397000 CPU: 14194.8, 0.00261615/step Wall: 14194.8, 0.00261615/step, 3.34504 hours remaining, 212.347656 MB of memory in use. ENERGY: 5397000 684.7172 1905.0135 1851.0747 105.5154 -213224.6541 18328.4176 0.0000 0.0000 34637.9370 -155711.9787 299.8633 -190349.9157 -155621.1292 299.6058 -75.8580 -46.0129 564220.9091 4.4883 4.5286 PRESSURE: 5398000 27.8496 54.1909 -145.083 54.1907 -196.756 -67.6906 -145.083 -67.691 -104.25 GPRESSURE: 5398000 25.5068 100.05 -166.539 28.3485 -186.127 -99.2853 -109.717 28.7543 -16.0956 PRESSAVG: 5398000 21.7751 7.00417 -12.8328 7.00413 -7.03308 9.27082 -12.8328 9.27082 -12.6732 GPRESSAVG: 5398000 22.2359 6.85683 -12.7446 7.28264 -7.0237 9.18468 -13.2581 9.40107 -13.1026 TIMING: 5398000 CPU: 14197.4, 0.00260528/step Wall: 14197.4, 0.00260528/step, 3.33042 hours remaining, 212.347656 MB of memory in use. ENERGY: 5398000 542.1180 1878.4544 1844.6297 112.7669 -212587.6142 17932.7311 0.0000 0.0000 34556.7619 -155720.1523 299.1605 -190276.9142 -155626.6445 298.9094 -91.0520 -58.9052 563292.4852 0.6896 0.7032 PRESSURE: 5399000 -85.2957 42.5114 28.4968 42.5122 -111.727 32.35 28.4965 32.3499 168.162 GPRESSURE: 5399000 -59.4509 -27.5313 16.2671 42.3154 -48.4462 20.0766 103.963 75.0793 172.039 PRESSAVG: 5399000 -13.7618 21.1039 -24.1565 21.1039 0.36087 15.2356 -24.1565 15.2356 32.5457 GPRESSAVG: 5399000 -14.1235 21.2118 -23.6963 20.576 0.482529 15.2712 -23.9226 15.4604 32.6924 TIMING: 5399000 CPU: 14200, 0.00260171/step Wall: 14200, 0.00260171/step, 3.32514 hours remaining, 212.347656 MB of memory in use. ENERGY: 5399000 640.6775 1877.3837 1829.5736 108.7278 -212766.0463 18114.3520 0.0000 0.0000 34781.7954 -155413.5363 301.1087 -190195.3317 -155318.0757 299.6558 -9.6203 21.3807 560452.2952 6.3816 6.3505 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5400000 WRITING COORDINATES TO RESTART FILE AT STEP 5400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5400000 -184.977 -158.749 39.8604 -158.749 47.6984 66.8079 39.8589 66.8093 -87.6194 GPRESSURE: 5400000 -146.551 -168.372 -3.35208 -216.741 67.6608 45.3185 10.7628 103.074 -47.506 PRESSAVG: 5400000 51.1453 5.59146 -6.89201 5.59144 -3.52415 -6.13187 -6.89201 -6.13186 -47.4138 GPRESSAVG: 5400000 51.4845 5.4783 -7.3301 5.73307 -3.64086 -6.09322 -6.80046 -6.55832 -47.632 TIMING: 5400000 CPU: 14202.6, 0.00261615/step Wall: 14202.6, 0.00261615/step, 3.34286 hours remaining, 212.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5400000 648.7894 1929.9089 1810.3755 110.9561 -212634.7435 17903.0524 0.0000 0.0000 34513.6242 -155718.0370 298.7871 -190231.6612 -155612.6341 299.8406 -74.9661 -42.1322 562355.3313 0.0691 0.0705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400000 LDB: ============= START OF LOAD BALANCING ============== 14206.7 LDB: ============== END OF LOAD BALANCING =============== 14206.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14206.7 LDB: ============= START OF LOAD BALANCING ============== 14207 LDB: Largest compute 5798 load 0.024474 is 20.3% of average load 0.120284 LDB: Average compute 0.001348 is 1.1% of average load 0.120284 LDB: TIME 14207 LOAD: AVG 0.120284 MAX 0.172994 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 14207 LOAD: AVG 0.120284 MAX 0.172994 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 14207 LOAD: AVG 0.120284 MAX 0.172994 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14207 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14207 PRESSURE: 5401000 -29.2996 28.2137 42.4483 28.2147 -243.999 -27.9788 42.4479 -27.9786 -217.415 GPRESSURE: 5401000 -48.2474 81.3439 45.7389 -31.8076 -181.836 -50.8238 64.4992 -52.6637 -159.89 PRESSAVG: 5401000 -19.3864 29.9118 -18.0095 29.9117 8.31144 5.59159 -18.0095 5.59165 10.4655 GPRESSAVG: 5401000 -19.5108 30.0213 -17.7149 29.9206 8.08789 5.56176 -18.5135 5.63508 10.5265 TIMING: 5401000 CPU: 14205.2, 0.00262268/step Wall: 14205.2, 0.00262268/step, 3.35048 hours remaining, 212.160156 MB of memory in use. ENERGY: 5401000 656.9032 1896.8388 1841.6514 105.1211 -212418.0156 17774.9299 0.0000 0.0000 34695.0973 -155447.4739 300.3581 -190142.5712 -155358.3196 299.3310 -163.5711 -129.9910 563072.4614 -0.2031 -0.2988 PRESSURE: 5402000 77.4159 -56.4476 28.4396 -56.4473 -247.686 192.202 28.4389 192.201 -140.047 GPRESSURE: 5402000 113.197 -106.525 25.6264 24.7766 -191.934 201.498 18.7497 174.107 -119.761 PRESSAVG: 5402000 0.10657 -6.9355 -29.2766 -6.93546 19.4927 -2.93514 -29.2766 -2.9351 -5.07091 GPRESSAVG: 5402000 0.184073 -6.65355 -29.3497 -6.5867 19.4261 -3.28529 -29.0727 -2.48103 -5.00803 TIMING: 5402000 CPU: 14207.8, 0.00260321/step Wall: 14207.8, 0.00260321/step, 3.32488 hours remaining, 212.160156 MB of memory in use. ENERGY: 5402000 629.7837 1867.6115 1838.3268 93.6465 -212249.7663 17964.0580 0.0000 0.0000 34629.9825 -155226.3574 299.7944 -189856.3399 -155125.5159 299.9812 -103.4391 -66.1662 563999.6407 4.8428 4.8674 PRESSURE: 5403000 183.098 124.439 188.002 124.439 -132.553 -34.9357 188.002 -34.9353 -59.532 GPRESSURE: 5403000 195.729 98.1191 260.809 183.69 -32.2442 -10.3059 200.482 -56.5197 -55.1714 PRESSAVG: 5403000 -1.96285 -9.06927 -31.6509 -9.06926 -15.2158 5.19628 -31.6508 5.19628 18.2683 GPRESSAVG: 5403000 -2.17988 -9.25417 -31.7668 -8.90115 -14.9733 5.04257 -31.5545 5.03824 18.2258 TIMING: 5403000 CPU: 14210.4, 0.00261219/step Wall: 14210.4, 0.00261219/step, 3.33562 hours remaining, 212.160156 MB of memory in use. ENERGY: 5403000 667.5298 1881.2718 1824.2884 108.5354 -212505.0137 18165.8790 0.0000 0.0000 34766.0814 -155091.4279 300.9726 -189857.5093 -154999.8108 300.5945 -2.9956 36.1045 561518.3248 0.3632 0.3575 PRESSURE: 5404000 -268.426 110.619 266.46 110.62 -250.317 -104.992 266.46 -104.992 -186.252 GPRESSURE: 5404000 -281.193 31.2231 219.575 118.327 -220.863 -118.027 241.614 -75.6871 -116.499 PRESSAVG: 5404000 22.6896 -17.6969 33.1665 -17.6969 -53.0686 -19.2222 33.1665 -19.2222 34.1342 GPRESSAVG: 5404000 22.6541 -18.272 33.5156 -17.6582 -53.123 -19.2261 33.2471 -18.8655 34.1488 TIMING: 5404000 CPU: 14213, 0.00260368/step Wall: 14213, 0.00260368/step, 3.32404 hours remaining, 212.160156 MB of memory in use. ENERGY: 5404000 641.7583 1864.5850 1857.2922 104.2680 -212536.6154 17747.5808 0.0000 0.0000 34762.6857 -155558.4453 300.9432 -190321.1310 -155464.0320 300.1976 -234.9982 -206.1853 562575.4939 1.2517 1.2267 LDB: ============= START OF LOAD BALANCING ============== 14217.2 LDB: ============== END OF LOAD BALANCING =============== 14217.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14217.2 LDB: ============= START OF LOAD BALANCING ============== 14217.4 LDB: Largest compute 5798 load 0.025809 is 21.4% of average load 0.120368 LDB: Average compute 0.001351 is 1.1% of average load 0.120368 LDB: TIME 14217.4 LOAD: AVG 0.120368 MAX 0.171121 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 14217.4 LOAD: AVG 0.120368 MAX 0.171121 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: TIME 14217.4 LOAD: AVG 0.120368 MAX 0.171121 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: ============== END OF LOAD BALANCING =============== 14217.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14217.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5405000 WRITING COORDINATES TO RESTART FILE AT STEP 5405000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5405000 -259.822 52.6885 -83.1827 52.6871 -116.167 -137.408 -83.182 -137.409 23.0928 GPRESSURE: 5405000 -282.66 56.3931 -119.335 28.3512 -52.3273 -53.9816 -58.4239 -163.913 78.6018 PRESSAVG: 5405000 -13.287 -16.4675 11.383 -16.4675 -16.9757 -53.6593 11.383 -53.6592 36.8076 GPRESSAVG: 5405000 -13.1427 -15.8866 10.9344 -17.0819 -17.3228 -53.9657 11.6971 -53.7682 36.8986 TIMING: 5405000 CPU: 14215.7, 0.00262434/step Wall: 14215.7, 0.00262434/step, 3.34967 hours remaining, 212.562500 MB of memory in use. ENERGY: 5405000 618.0624 1907.7975 1827.8133 112.1834 -212900.7292 18027.9171 0.0000 0.0000 34881.3163 -155525.6393 301.9702 -190406.9556 -155430.6258 299.7331 -117.6321 -85.4619 561719.1901 2.1816 2.1444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5405000 WRITING VELOCITIES TO RESTART FILE AT STEP 5405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5406000 11.4733 -168.127 -81.1773 -168.126 -148.902 -26.3585 -81.1765 -26.3585 -103.197 GPRESSURE: 5406000 31.0759 -170.664 -85.0005 -102.995 -169.218 -56.129 -127.024 -16.3466 -13.5921 PRESSAVG: 5406000 -40.1698 -12.9495 29.0039 -12.9495 11.9275 14.8126 29.0039 14.8126 25.4135 GPRESSAVG: 5406000 -40.1223 -12.9598 28.8205 -12.4771 11.9709 14.9564 28.774 14.68 25.3038 TIMING: 5406000 CPU: 14218.3, 0.00259739/step Wall: 14218.3, 0.00259739/step, 3.31455 hours remaining, 212.562500 MB of memory in use. ENERGY: 5406000 635.1117 1890.6541 1829.9364 86.0595 -212406.8079 18053.0775 0.0000 0.0000 34837.0187 -155074.9501 301.5867 -189911.9688 -154983.4587 300.8587 -80.2086 -50.5780 563109.4732 -0.9429 -0.9492 PRESSURE: 5407000 122.692 11.2466 123.608 11.2466 -63.2739 33.7283 123.609 33.727 60.8393 GPRESSURE: 5407000 119.482 31.7821 93.0171 -83.6015 -51.6642 94.2164 173.337 22.4492 162.908 PRESSAVG: 5407000 23.4047 18.4463 12.3968 18.4464 -34.2926 8.29559 12.3968 8.29561 12.8533 GPRESSAVG: 5407000 23.2984 18.9441 12.8692 18.0541 -34.2588 8.41669 12.0927 7.57681 12.9552 TIMING: 5407000 CPU: 14220.9, 0.00260436/step Wall: 14220.9, 0.00260436/step, 3.32273 hours remaining, 212.562500 MB of memory in use. ENERGY: 5407000 669.4301 1858.4791 1825.0625 106.6171 -212646.2073 18165.3549 0.0000 0.0000 34640.5760 -155380.6877 299.8861 -190021.2637 -155284.8827 300.8621 40.0858 76.9087 562154.1036 0.6552 0.6650 PRESSURE: 5408000 139.461 138.071 110.683 138.073 -121.124 -120.913 110.684 -120.914 96.3559 GPRESSURE: 5408000 185.993 116.564 99.7251 160.314 -25.5431 -179.53 124.099 -148.942 49.4286 PRESSAVG: 5408000 -4.05124 36.6295 -4.14855 36.6296 22.5036 29.0872 -4.14855 29.0873 -36.5846 GPRESSAVG: 5408000 -3.94896 35.7415 -4.30427 36.8494 22.4865 29.1072 -3.86555 29.5871 -36.8725 TIMING: 5408000 CPU: 14223.5, 0.00260028/step Wall: 14223.5, 0.00260028/step, 3.3168 hours remaining, 212.562500 MB of memory in use. ENERGY: 5408000 663.9398 1930.7327 1828.6224 100.4462 -213099.6650 18396.2512 0.0000 0.0000 34701.4417 -155478.2310 300.4130 -190179.6727 -155381.7449 300.0484 38.2308 69.9597 561768.9459 -6.0441 -6.1116 LDB: ============= START OF LOAD BALANCING ============== 14227.6 LDB: ============== END OF LOAD BALANCING =============== 14227.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14227.6 LDB: ============= START OF LOAD BALANCING ============== 14227.9 LDB: Largest compute 5797 load 0.023314 is 19.4% of average load 0.120276 LDB: Average compute 0.001352 is 1.1% of average load 0.120276 LDB: TIME 14227.9 LOAD: AVG 0.120276 MAX 0.170937 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 14227.9 LOAD: AVG 0.120276 MAX 0.170937 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 14227.9 LOAD: AVG 0.120276 MAX 0.170937 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: ============== END OF LOAD BALANCING =============== 14227.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14227.9 PRESSURE: 5409000 -18.9361 59.9888 -212.435 59.9886 162.336 90.2531 -212.437 90.2538 -151.205 GPRESSURE: 5409000 23.0687 84.0893 -146.601 -30.6729 182.257 34.2402 -219.659 114.985 -95.8849 PRESSAVG: 5409000 -0.957694 16.2766 12.232 16.2767 -17.7053 -19.2721 12.232 -19.2721 25.8775 GPRESSAVG: 5409000 -1.03976 16.5957 12.2153 16.5865 -18.0632 -19.062 12.437 -19.545 26.2506 TIMING: 5409000 CPU: 14226.1, 0.00260844/step Wall: 14226.1, 0.00260844/step, 3.32649 hours remaining, 211.527344 MB of memory in use. ENERGY: 5409000 630.3223 1943.2457 1832.9998 97.4400 -212729.6751 18130.2389 0.0000 0.0000 34819.1661 -155276.2624 301.4322 -190095.4284 -155177.1970 299.8882 -2.6017 36.4802 562038.2584 2.4048 2.3825 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5410000 WRITING COORDINATES TO RESTART FILE AT STEP 5410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5410000 -32.287 46.3953 -33.222 46.3956 82.9336 63.7565 -33.2222 63.7569 96.5056 GPRESSURE: 5410000 0.717778 3.28096 12.5957 17.5708 116.493 149.545 0.461686 -3.35625 149.39 PRESSAVG: 5410000 6.50609 -10.4157 -12.0852 -10.4156 -2.97203 -6.07643 -12.0852 -6.0764 19.7905 GPRESSAVG: 5410000 6.57425 -10.3894 -11.9434 -10.9889 -2.67595 -6.23972 -11.9522 -5.96979 19.6384 TIMING: 5410000 CPU: 14228.8, 0.0026839/step Wall: 14228.8, 0.0026839/step, 3.42198 hours remaining, 211.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5410000 617.0783 1873.7436 1881.6587 113.7788 -212949.0077 18171.0713 0.0000 0.0000 34744.3242 -155547.3529 300.7843 -190291.6771 -155455.9950 300.3595 49.0507 88.8669 561880.4987 7.7749 7.8456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5410000 PRESSURE: 5411000 -74.5889 25.8469 -36.3207 25.8475 -103.531 31.8694 -36.3213 31.8705 -98.8281 GPRESSURE: 5411000 -71.5738 15.2769 -68.2948 43.8587 -116.38 125.404 7.69974 -0.915234 4.56952 PRESSAVG: 5411000 10.1195 7.08823 -18.1716 7.08826 15.4798 -6.04484 -18.1716 -6.04482 -31.3851 GPRESSAVG: 5411000 10.201 7.51506 -18.3689 7.33272 15.2435 -6.25434 -18.3265 -5.80987 -31.2373 TIMING: 5411000 CPU: 14231.4, 0.0026068/step Wall: 14231.4, 0.0026068/step, 3.32294 hours remaining, 211.730469 MB of memory in use. ENERGY: 5411000 634.2768 1897.1859 1837.3106 103.3806 -213047.9604 18087.1883 0.0000 0.0000 34780.0711 -155708.5470 301.0937 -190488.6181 -155609.6012 299.4284 -92.3162 -61.1282 562808.9044 -1.9286 -1.9309 PRESSURE: 5412000 -15.0227 69.0467 -82.7526 69.0467 -11.4471 172.783 -82.7519 172.783 32.4131 GPRESSURE: 5412000 61.6147 96.9076 -67.9897 56.5423 -39.4744 112.587 -72.029 115.275 86.9582 PRESSAVG: 5412000 -9.75285 14.3848 -2.26548 14.3848 -4.74922 -1.9366 -2.26547 -1.93661 14.2144 GPRESSAVG: 5412000 -9.68614 14.6441 -1.52436 14.2987 -4.47193 -1.54449 -2.29294 -2.08398 13.9575 TIMING: 5412000 CPU: 14234, 0.00259565/step Wall: 14234, 0.00259565/step, 3.30801 hours remaining, 211.730469 MB of memory in use. ENERGY: 5412000 646.7131 1893.7490 1847.1869 106.2245 -213316.5819 18193.9291 0.0000 0.0000 34500.0733 -156128.7059 298.6698 -190628.7792 -156030.5646 298.2746 1.9811 36.3662 562481.4852 -0.0959 -0.0669 LDB: ============= START OF LOAD BALANCING ============== 14238.1 LDB: ============== END OF LOAD BALANCING =============== 14238.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14238.1 LDB: ============= START OF LOAD BALANCING ============== 14238.4 LDB: Largest compute 5798 load 0.023756 is 19.7% of average load 0.120469 LDB: Average compute 0.001343 is 1.1% of average load 0.120469 LDB: TIME 14238.4 LOAD: AVG 0.120469 MAX 0.170783 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.086 MB LDB: TIME 14238.4 LOAD: AVG 0.120469 MAX 0.170783 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: TIME 14238.4 LOAD: AVG 0.120469 MAX 0.170783 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14238.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14238.4 PRESSURE: 5413000 -169.706 18.727 136.857 18.7245 83.6602 -34.4586 136.858 -34.4584 -335.958 GPRESSURE: 5413000 -110.064 140.115 -7.13618 -68.9168 98.0255 -102.746 81.4201 22.6866 -316.814 PRESSAVG: 5413000 15.3629 9.06525 -1.51178 9.06523 -1.04408 4.37845 -1.5118 4.37846 6.07391 GPRESSAVG: 5413000 15.3646 8.19794 -2.4049 8.97414 -1.15865 3.85832 -1.26023 4.61418 6.12856 TIMING: 5413000 CPU: 14236.6, 0.00260555/step Wall: 14236.6, 0.00260555/step, 3.3199 hours remaining, 211.269531 MB of memory in use. ENERGY: 5413000 642.1953 1845.1658 1849.1486 103.9634 -213029.4369 18185.6273 0.0000 0.0000 34371.0943 -156032.2420 297.5532 -190403.3364 -155930.3287 298.5312 -140.6680 -109.6175 562974.3854 6.7976 6.7782 PRESSURE: 5414000 -447.603 -18.2162 147.886 -18.2175 -144.093 74.6149 147.886 74.6158 -186.661 GPRESSURE: 5414000 -391.832 -21.82 195.391 -108.457 -148.028 144.957 75.3035 87.5854 -133.922 PRESSAVG: 5414000 7.29678 -10.041 20.5019 -10.041 -44.3674 5.39489 20.5019 5.39488 28.1214 GPRESSAVG: 5414000 7.15747 -9.58258 20.7004 -10.2951 -44.3097 5.92864 20.4581 5.31602 27.9239 TIMING: 5414000 CPU: 14239.2, 0.00259931/step Wall: 14239.2, 0.00259931/step, 3.31123 hours remaining, 211.527344 MB of memory in use. ENERGY: 5414000 661.8630 1870.1741 1832.4618 99.0544 -212609.0351 17760.7846 0.0000 0.0000 34739.0148 -155645.6825 300.7383 -190384.6973 -155549.6399 298.6314 -259.4525 -224.5941 563100.1519 -2.9831 -3.0761 PRESSURE: 5415000 -223.444 50.4792 -16.9437 50.4788 -391.726 -122.047 -16.9438 -122.047 -242.989 GPRESSURE: 5415000 -197.511 114.354 -8.95206 -3.39548 -424.182 -89.8231 2.19557 -82.1445 -133.94 PRESSAVG: 5415000 -21.7483 -29.8092 -17.2984 -29.8093 -34.824 3.31615 -17.2984 3.31617 56.134 GPRESSAVG: 5415000 -21.6553 -30.2016 -17.1303 -29.6152 -34.8854 3.39069 -17.2611 2.99352 56.3044 TIMING: 5415000 CPU: 14241.8, 0.002601/step Wall: 14241.8, 0.002601/step, 3.31266 hours remaining, 211.527344 MB of memory in use. ENERGY: 5415000 662.6363 1873.0186 1838.1483 120.8292 -212584.5261 17792.9338 0.0000 0.0000 34511.6803 -155785.2797 298.7703 -190296.9600 -155695.9784 300.4727 -286.0532 -251.8775 562797.8084 -0.1461 -0.0788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5415000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5415000 WRITING COORDINATES TO RESTART FILE AT STEP 5415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5416000 20.2752 176.878 -241.384 176.878 -190.98 50.1149 -241.385 50.1157 41.04 GPRESSURE: 5416000 96.5134 169.138 -226.709 147.051 -213.844 49.3488 -219.764 84.4437 79.936 PRESSAVG: 5416000 19.6432 5.61589 -6.7828 5.61586 -17.2634 6.93194 -6.7828 6.93198 12.0007 GPRESSAVG: 5416000 19.4895 5.8377 -6.37325 5.80669 -17.1936 6.59132 -7.08576 6.99576 11.9749 TIMING: 5416000 CPU: 14244.5, 0.00277118/step Wall: 14244.5, 0.00277118/step, 3.52864 hours remaining, 211.652344 MB of memory in use. ENERGY: 5416000 621.3476 1888.9440 1827.1919 114.8199 -212634.6826 18090.5107 0.0000 0.0000 34521.6291 -155570.2395 298.8564 -190091.8686 -155476.4408 299.2354 -43.2216 -12.4648 562378.2276 4.7935 4.7569 LDB: ============= START OF LOAD BALANCING ============== 14248.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14248.7 LDB: =============== DONE WITH MIGRATION ================ 14248.7 LDB: ============= START OF LOAD BALANCING ============== 14248.9 LDB: Largest compute 5798 load 0.024292 is 20.2% of average load 0.120357 LDB: Average compute 0.001346 is 1.1% of average load 0.120357 LDB: TIME 14248.9 LOAD: AVG 0.120357 MAX 0.171327 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 14248.9 LOAD: AVG 0.120357 MAX 0.171327 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: TIME 14248.9 LOAD: AVG 0.120357 MAX 0.171327 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: ============== END OF LOAD BALANCING =============== 14248.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14249 PRESSURE: 5417000 -139.889 -114.835 154.314 -114.836 -175.4 -97.2842 154.315 -97.2841 -228.23 GPRESSURE: 5417000 -123.174 -133.268 94.2519 -134.951 -179.084 -129.155 152.556 -50.8743 -155.841 PRESSAVG: 5417000 -1.47072 12.0308 -16.6507 12.0308 4.289 -11.8275 -16.6507 -11.8275 -18.5438 GPRESSAVG: 5417000 -1.22975 11.9863 -16.9534 12.0171 4.29635 -11.5524 -16.7315 -11.9463 -18.3939 TIMING: 5417000 CPU: 14247.2, 0.00261603/step Wall: 14247.2, 0.00261603/step, 3.33035 hours remaining, 211.511719 MB of memory in use. ENERGY: 5417000 658.8861 1864.6424 1824.6787 110.0082 -212802.4941 17971.2888 0.0000 0.0000 34951.6265 -155421.3633 302.5789 -190372.9898 -155328.1905 299.7152 -181.1729 -152.6999 562505.0390 -5.2418 -5.1091 PRESSURE: 5418000 98.1406 -69.2469 -6.07661 -69.2486 105.867 99.8427 -6.07651 99.843 156.275 GPRESSURE: 5418000 78.7885 -106.254 -7.53859 -30.9464 226.623 80.9024 -15.7851 152.709 159.789 PRESSAVG: 5418000 24.1955 -19.03 -42.0069 -19.03 -22.3722 11.5857 -42.0069 11.5858 -0.781344 GPRESSAVG: 5418000 24.0763 -19.216 -42.2304 -19.1314 -22.2398 11.3432 -41.8557 11.9098 -0.747207 TIMING: 5418000 CPU: 14249.7, 0.00259518/step Wall: 14249.7, 0.00259518/step, 3.30308 hours remaining, 211.714844 MB of memory in use. ENERGY: 5418000 661.1404 1899.4611 1825.0685 110.7380 -213244.8985 18461.8913 0.0000 0.0000 34625.9111 -155660.6881 299.7592 -190286.5992 -155570.8117 299.3098 120.0943 155.0669 560799.1016 0.3473 0.3631 PRESSURE: 5419000 -142.42 -62.5588 78.2819 -62.5595 41.5449 39.7694 78.2819 39.7688 -221.544 GPRESSURE: 5419000 -112.108 12.0939 68.6479 -70.0514 -0.136207 5.80651 127.101 117.013 -106.099 PRESSAVG: 5419000 10.4313 -12.4975 20.4139 -12.4976 -30.1826 11.7357 20.4139 11.7357 8.71745 GPRESSAVG: 5419000 10.6291 -12.4203 20.6349 -12.1786 -30.1416 11.74 20.4799 11.5838 8.65028 TIMING: 5419000 CPU: 14252.3, 0.0025976/step Wall: 14252.3, 0.0025976/step, 3.30544 hours remaining, 211.714844 MB of memory in use. ENERGY: 5419000 614.1138 1851.0274 1846.4041 98.5709 -212528.0811 17998.9632 0.0000 0.0000 34561.1508 -155557.8509 299.1985 -190119.0017 -155464.7631 299.6457 -107.4731 -72.7811 562853.0814 -3.6780 -3.6207 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5420000 WRITING COORDINATES TO RESTART FILE AT STEP 5420000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5420000 290.511 -51.4343 -160.939 -51.4337 179.329 97.0524 -160.938 97.0519 -48.2026 GPRESSURE: 5420000 320.244 1.33262 -193.424 -1.34244 277.3 74.9085 -191.61 140.001 -88.2558 PRESSAVG: 5420000 7.74542 8.7427 14.2992 8.74269 -18.0285 -6.24225 14.2992 -6.24227 25.2016 GPRESSAVG: 5420000 7.82335 8.87256 14.5626 8.40416 -17.9164 -6.17305 14.0261 -6.46092 25.0197 TIMING: 5420000 CPU: 14255, 0.00260923/step Wall: 14255, 0.00260923/step, 3.31952 hours remaining, 211.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5420000 631.2670 1889.9565 1830.8533 112.7827 -212952.3847 18303.1524 0.0000 0.0000 34762.9827 -155421.3902 300.9458 -190184.3729 -155328.5826 300.1539 140.5458 169.7625 562615.7701 4.9728 4.9755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5420000 WRITING VELOCITIES TO RESTART FILE AT STEP 5420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14259.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14259.2 LDB: =============== DONE WITH MIGRATION ================ 14259.2 LDB: ============= START OF LOAD BALANCING ============== 14259.5 LDB: Largest compute 5797 load 0.023603 is 19.6% of average load 0.120334 LDB: Average compute 0.001343 is 1.1% of average load 0.120334 LDB: TIME 14259.5 LOAD: AVG 0.120334 MAX 0.170984 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.445 MB LDB: TIME 14259.5 LOAD: AVG 0.120334 MAX 0.170984 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: TIME 14259.5 LOAD: AVG 0.120334 MAX 0.170984 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14259.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14259.5 PRESSURE: 5421000 -102.016 -119.424 -60.9178 -119.423 213.897 -68.6487 -60.918 -68.6482 149.022 GPRESSURE: 5421000 -83.9427 -73.6403 -39.4996 -130.677 249.218 -38.9709 -60.8794 -64.0232 181.405 PRESSAVG: 5421000 -12.2664 11.6071 -5.89713 11.6071 -9.87667 7.51593 -5.89709 7.5159 6.81562 GPRESSAVG: 5421000 -12.2314 11.4311 -6.3341 11.8371 -10.0578 7.04153 -5.84499 7.8708 6.83265 TIMING: 5421000 CPU: 14257.7, 0.00274072/step Wall: 14257.7, 0.00274072/step, 3.48604 hours remaining, 211.269531 MB of memory in use. ENERGY: 5421000 678.9997 1880.3188 1826.3590 105.2203 -212949.3236 18292.5166 0.0000 0.0000 34506.3541 -155659.5552 298.7242 -190165.9092 -155573.2375 299.8027 86.9674 115.5599 561944.6789 -5.1091 -5.1522 PRESSURE: 5422000 -43.111 278.963 188.187 278.964 18.4064 -77.0086 188.187 -77.0091 -299.347 GPRESSURE: 5422000 -31.5481 255.993 155.228 247.98 65.5882 -66.5004 188.241 -142.036 -255.684 PRESSAVG: 5422000 -27.9291 -11.0701 -12.1267 -11.0701 -2.60638 -17.4067 -12.1267 -17.4067 17.1418 GPRESSAVG: 5422000 -28.2647 -11.0017 -12.2745 -11.1921 -2.6684 -17.3179 -12.1934 -17.4887 17.4403 TIMING: 5422000 CPU: 14260.3, 0.0025975/step Wall: 14260.3, 0.0025975/step, 3.30315 hours remaining, 211.472656 MB of memory in use. ENERGY: 5422000 643.3836 1832.0247 1840.6061 106.5049 -212833.5874 17991.9666 0.0000 0.0000 34670.6195 -155748.4821 300.1462 -190419.1016 -155659.1652 299.0725 -108.0171 -73.8813 561362.7234 -4.4645 -4.4976 PRESSURE: 5423000 -87.9788 -240.985 -56.7623 -240.983 -0.60947 -73.4579 -56.762 -73.4594 -204.01 GPRESSURE: 5423000 -64.291 -211.995 7.8324 -208.471 28.9085 14.6181 -56.4071 -91.9966 -183.839 PRESSAVG: 5423000 -16.0766 12.0922 5.92211 12.0922 34.5234 -12.8489 5.92212 -12.8489 -11.2968 GPRESSAVG: 5423000 -15.9213 11.76 6.32873 12.3191 34.3326 -12.7964 5.75003 -12.7723 -11.4028 TIMING: 5423000 CPU: 14262.9, 0.00260233/step Wall: 14262.9, 0.00260233/step, 3.30857 hours remaining, 211.472656 MB of memory in use. ENERGY: 5423000 658.4739 1907.6053 1804.1997 113.2778 -213116.7491 18038.8147 0.0000 0.0000 34427.3891 -156166.9886 298.0406 -190594.3777 -156074.2460 298.3503 -97.5328 -73.0738 560442.8823 2.3833 2.3362 PRESSURE: 5424000 -368.657 -2.26132 -68.8 -2.26045 -277.723 -34.2271 -68.8026 -34.2253 43.4934 GPRESSURE: 5424000 -372.501 -17.4541 -6.63781 -46.8767 -201.469 -110.604 -99.8366 32.0932 64.677 PRESSAVG: 5424000 5.23733 -12.946 1.48157 -12.9459 32.1625 -21.9984 1.48155 -21.9985 -22.713 GPRESSAVG: 5424000 5.12255 -13.1084 1.47135 -12.742 32.0163 -21.2544 1.78154 -22.0223 -22.7158 TIMING: 5424000 CPU: 14265.5, 0.00260702/step Wall: 14265.5, 0.00260702/step, 3.31381 hours remaining, 211.472656 MB of memory in use. ENERGY: 5424000 645.4346 1874.1488 1860.7617 106.5412 -212717.1176 17901.9614 0.0000 0.0000 34437.1773 -155891.0926 298.1253 -190328.2699 -155794.7066 298.4601 -200.9624 -169.7641 561806.0417 4.8956 4.8077 LDB: ============= START OF LOAD BALANCING ============== 14269.6 LDB: ============== END OF LOAD BALANCING =============== 14269.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14269.6 LDB: ============= START OF LOAD BALANCING ============== 14269.9 LDB: Largest compute 5797 load 0.024232 is 20.1% of average load 0.120343 LDB: Average compute 0.001348 is 1.1% of average load 0.120343 LDB: TIME 14269.9 LOAD: AVG 0.120343 MAX 0.170391 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 14269.9 LOAD: AVG 0.120343 MAX 0.170391 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 14269.9 LOAD: AVG 0.120343 MAX 0.170391 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 14269.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14269.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5425000 WRITING COORDINATES TO RESTART FILE AT STEP 5425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5425000 176.65 49.9482 194.357 49.9484 -200.734 190.704 194.356 190.705 -16.6825 GPRESSURE: 5425000 182.777 84.8829 138.02 47.0648 -133.849 218.125 173.013 116.974 6.68099 PRESSAVG: 5425000 30.424 -5.79338 32.8011 -5.79341 2.63022 -22.3502 32.801 -22.3502 -17.4826 GPRESSAVG: 5425000 30.3385 -5.66729 32.5801 -5.98955 2.86387 -22.6301 32.6567 -22.2685 -17.454 TIMING: 5425000 CPU: 14268.2, 0.0026893/step Wall: 14268.2, 0.0026893/step, 3.41765 hours remaining, 212.292969 MB of memory in use. ENERGY: 5425000 633.2197 1906.8546 1852.5463 108.0697 -213331.0566 18224.6545 0.0000 0.0000 34836.3800 -155769.3318 301.5812 -190605.7118 -155676.1624 298.1421 -13.5887 18.5364 562269.9015 5.1906 5.2494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5425000 PRESSURE: 5426000 -82.4271 122.155 -64.0046 122.154 188.965 14.4441 -64.0061 14.4449 263.002 GPRESSURE: 5426000 -42.7594 114.39 -30.3411 151.492 222.456 50.6749 -73.8086 -17.3277 291.471 PRESSAVG: 5426000 39.8821 -14.7081 -3.10134 -14.7081 -4.23446 7.5113 -3.10136 7.51128 -27.0868 GPRESSAVG: 5426000 39.8753 -14.8187 -3.24062 -14.0941 -4.12034 7.68694 -3.09955 6.87296 -27.206 TIMING: 5426000 CPU: 14270.8, 0.00261863/step Wall: 14270.8, 0.00261863/step, 3.32711 hours remaining, 212.292969 MB of memory in use. ENERGY: 5426000 623.8800 1861.9715 1849.0578 105.6360 -213115.7713 18364.3756 0.0000 0.0000 34429.2964 -155881.5540 298.0571 -190310.8504 -155784.7641 299.4602 123.1800 157.0558 561649.6810 2.8536 2.8497 PRESSURE: 5427000 119.204 117.815 29.1515 117.815 15.2315 64.6988 29.1506 64.6982 126.812 GPRESSURE: 5427000 94.8585 172.222 -27.8755 119.142 56.3119 33.8307 10.9447 67.5211 199.173 PRESSAVG: 5427000 5.02749 -4.98715 33.4255 -4.98712 -4.40113 -8.47522 33.4255 -8.47528 2.90457 GPRESSAVG: 5427000 4.82843 -4.64579 33.6171 -5.33846 -4.461 -8.64356 33.3802 -8.11971 3.32189 TIMING: 5427000 CPU: 14273.4, 0.00261175/step Wall: 14273.4, 0.00261175/step, 3.31765 hours remaining, 212.292969 MB of memory in use. ENERGY: 5427000 632.5862 1882.6757 1845.0555 108.8336 -213103.6569 18499.7711 0.0000 0.0000 34486.3857 -155648.3491 298.5513 -190134.7348 -155546.1906 298.7118 87.0826 116.7812 563228.7023 1.1770 1.2298 PRESSURE: 5428000 -213.897 -33.4743 88.4242 -33.4743 -0.303499 -118.67 88.4236 -118.67 -62.1822 GPRESSURE: 5428000 -275.175 -31.4993 59.4009 -21.17 71.8992 -111.998 81.6062 -150.649 24.7825 PRESSAVG: 5428000 14.3653 -9.29426 38.5958 -9.29425 14.2987 -19.2098 38.5958 -19.2099 -9.65198 GPRESSAVG: 5428000 14.6126 -9.59321 38.4208 -9.39306 14.2667 -18.905 38.8724 -19.2696 -10.1446 TIMING: 5428000 CPU: 14276, 0.00260202/step Wall: 14276, 0.00260202/step, 3.30457 hours remaining, 212.292969 MB of memory in use. ENERGY: 5428000 597.1340 1883.4334 1859.2088 106.2533 -212845.2609 18062.9234 0.0000 0.0000 34599.0065 -155737.3016 299.5263 -190336.3081 -155646.5903 299.2265 -92.1277 -59.4979 562044.0889 6.3374 6.2449 LDB: ============= START OF LOAD BALANCING ============== 14280.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14280.2 LDB: =============== DONE WITH MIGRATION ================ 14280.2 LDB: ============= START OF LOAD BALANCING ============== 14280.4 LDB: Largest compute 5797 load 0.024912 is 20.7% of average load 0.120338 LDB: Average compute 0.001356 is 1.1% of average load 0.120338 LDB: TIME 14280.4 LOAD: AVG 0.120338 MAX 0.172903 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.555 MB LDB: TIME 14280.4 LOAD: AVG 0.120338 MAX 0.172903 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.562 MB LDB: TIME 14280.4 LOAD: AVG 0.120338 MAX 0.172903 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.562 MB LDB: ============== END OF LOAD BALANCING =============== 14280.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14280.4 PRESSURE: 5429000 52.6598 131.228 -141.678 131.228 33.7915 -166.882 -141.678 -166.882 94.5688 GPRESSURE: 5429000 66.9204 97.8606 -125.512 134.394 44.2668 -138.296 -94.598 -121.681 172.746 PRESSAVG: 5429000 -14.4188 10.8953 2.03039 10.8953 9.41933 -0.781649 2.03039 -0.781601 7.09077 GPRESSAVG: 5429000 -14.4189 10.1412 1.97655 11.4115 9.46227 -0.879327 1.85926 -0.616411 7.04025 TIMING: 5429000 CPU: 14278.6, 0.00262109/step Wall: 14278.6, 0.00262109/step, 3.32806 hours remaining, 210.742188 MB of memory in use. ENERGY: 5429000 615.3350 1870.8932 1845.1893 99.8119 -212644.6729 18225.8596 0.0000 0.0000 34708.5836 -155279.0003 300.4749 -189987.5839 -155178.2861 300.1301 60.3400 94.6445 563651.4064 0.6971 0.6945 PRESSURE: 5430000 -92.6944 -5.4261 162.944 -5.42538 -260.101 54.5098 162.945 54.51 -271.966 GPRESSURE: 5430000 -82.0837 -52.6503 144.096 27.4438 -256.307 70.8773 119.397 158.957 -197.262 PRESSAVG: 5430000 3.38416 1.05915 28.708 1.0591 -19.1802 -7.87455 28.708 -7.87456 19.3858 GPRESSAVG: 5430000 2.9464 1.757 28.4869 0.765847 -19.1313 -7.66286 28.7495 -8.00502 19.7366 TIMING: 5430000 CPU: 14281.3, 0.00260918/step Wall: 14281.3, 0.00260918/step, 3.31221 hours remaining, 211.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5430000 673.8612 1939.8983 1856.3847 98.3845 -212443.7373 17877.4716 0.0000 0.0000 34311.2176 -155686.5195 297.0348 -189997.7371 -155597.3440 299.6451 -208.2540 -178.5508 563234.6073 1.1966 1.1839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5430000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5430000 WRITING COORDINATES TO RESTART FILE AT STEP 5430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5431000 -328.537 -71.442 -194.161 -71.4409 -193.869 108.216 -194.16 108.216 -94.6788 GPRESSURE: 5431000 -328.503 -146.284 -254.259 -86.6022 -158.44 166.044 -183.045 101.649 -12.9126 PRESSAVG: 5431000 30.3687 -33.6083 -6.79217 -33.6083 -31.3443 21.6138 -6.79216 21.6138 6.8531 GPRESSAVG: 5431000 30.7285 -33.464 -7.17616 -34.0408 -31.2391 21.4189 -6.51229 21.4786 6.92099 TIMING: 5431000 CPU: 14283.9, 0.00268235/step Wall: 14283.9, 0.00268235/step, 3.40435 hours remaining, 211.203125 MB of memory in use. ENERGY: 5431000 664.1491 1874.3115 1856.4302 108.4912 -212669.9965 17961.0096 0.0000 0.0000 34507.4028 -155698.2021 298.7332 -190205.6049 -155591.9228 299.3401 -205.6949 -166.6184 562459.6663 1.9592 2.1368 PRESSURE: 5432000 88.6982 -69.9421 -54.5094 -69.9425 177.591 65.337 -54.5093 65.3383 -97.1256 GPRESSURE: 5432000 195.454 28.9428 -117.991 -119.489 163.284 77.9436 29.2914 38.5716 -93.8446 PRESSAVG: 5432000 -11.2404 -19.3128 -11.8861 -19.3128 -7.31867 38.2958 -11.8861 38.2958 26.8254 GPRESSAVG: 5432000 -11.1349 -19.6578 -11.2986 -18.961 -7.44545 38.2483 -12.5493 38.8696 26.8661 TIMING: 5432000 CPU: 14286.5, 0.00260394/step Wall: 14286.5, 0.00260394/step, 3.30411 hours remaining, 211.203125 MB of memory in use. ENERGY: 5432000 641.3694 1894.5952 1840.9551 107.6779 -213227.3985 18404.1807 0.0000 0.0000 34511.2912 -155827.3289 298.7669 -190338.6201 -155732.8161 298.9004 56.3878 88.2978 562151.7209 2.7554 2.7619 LDB: ============= START OF LOAD BALANCING ============== 14290.7 LDB: ============== END OF LOAD BALANCING =============== 14290.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14290.7 LDB: ============= START OF LOAD BALANCING ============== 14290.9 LDB: Largest compute 5797 load 0.023580 is 19.6% of average load 0.120464 LDB: Average compute 0.001353 is 1.1% of average load 0.120464 LDB: TIME 14290.9 LOAD: AVG 0.120464 MAX 0.172173 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.211 MB LDB: TIME 14290.9 LOAD: AVG 0.120464 MAX 0.172173 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.414 MB LDB: TIME 14290.9 LOAD: AVG 0.120464 MAX 0.172173 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.414 MB LDB: ============== END OF LOAD BALANCING =============== 14290.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14291 PRESSURE: 5433000 -184.991 53.7521 -55.2036 53.7521 -38.7478 -0.555375 -55.2043 -0.554007 -148.954 GPRESSURE: 5433000 -206.07 -24.2323 7.61076 41.6217 62.8769 11.3921 -65.51 48.7965 -130.615 PRESSAVG: 5433000 -24.8924 -7.18475 15.4811 -7.18477 14.6105 25.6948 15.481 25.6948 19.5566 GPRESSAVG: 5433000 -24.9189 -7.19039 15.5226 -7.11085 14.3406 25.8293 15.7595 25.7791 19.7158 TIMING: 5433000 CPU: 14289.2, 0.00261397/step Wall: 14289.2, 0.00261397/step, 3.31611 hours remaining, 212.277344 MB of memory in use. ENERGY: 5433000 632.9802 1899.6189 1861.3321 111.7013 -213063.6047 18171.6281 0.0000 0.0000 34545.2968 -155841.0472 299.0613 -190386.3440 -155740.0326 299.2948 -124.2309 -91.2694 564111.5646 3.0916 3.0458 PRESSURE: 5434000 -3.2498 -11.6735 59.7627 -11.6736 -8.52286 31.5951 59.7622 31.5951 348.732 GPRESSURE: 5434000 -33.5932 27.0838 102.901 -72.3364 -11.2073 68.3721 -0.0835979 16.7927 467.197 PRESSAVG: 5434000 6.45471 12.9481 -16.8441 12.9481 -8.37029 5.74955 -16.8441 5.74958 23.0174 GPRESSAVG: 5434000 6.48539 12.884 -16.7178 12.9442 -8.2486 5.81355 -17.1939 5.97315 22.8582 TIMING: 5434000 CPU: 14291.8, 0.00260156/step Wall: 14291.8, 0.00260156/step, 3.29964 hours remaining, 212.476562 MB of memory in use. ENERGY: 5434000 621.0054 1832.6557 1853.5499 118.6279 -213419.9506 18597.1102 0.0000 0.0000 34591.5470 -155805.4544 299.4617 -190397.0015 -155708.9486 298.7311 112.3199 140.7987 562537.5590 7.0339 7.0317 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5435000 WRITING COORDINATES TO RESTART FILE AT STEP 5435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5435000 -119.849 -92.8923 -42.1693 -92.8912 -56.9157 -54.4562 -42.1682 -54.4555 135.958 GPRESSURE: 5435000 -67.9196 -130.584 -63.8111 -114.469 -18.056 -11.484 -30.6052 -51.7804 138.719 PRESSAVG: 5435000 -3.77077 -23.2697 18.4323 -23.2697 -4.41217 15.8385 18.4323 15.8385 18.5499 GPRESSAVG: 5435000 -3.37654 -23.0797 18.5387 -23.5469 -4.2493 15.9548 18.2752 15.6216 18.2727 TIMING: 5435000 CPU: 14294.4, 0.00261539/step Wall: 14294.4, 0.00261539/step, 3.31645 hours remaining, 212.476562 MB of memory in use. ENERGY: 5435000 624.1266 1831.5311 1815.3345 100.0570 -212893.8429 18169.9172 0.0000 0.0000 34441.9659 -155910.9106 298.1667 -190352.8765 -155815.2328 298.4277 -13.6023 17.5812 564049.2605 3.4557 3.5489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5435000 WRITING VELOCITIES TO RESTART FILE AT STEP 5435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5436000 -26.7917 -90.8376 87.6132 -90.8387 -190.895 188.569 87.6146 188.569 96.9051 GPRESSURE: 5436000 4.36458 -90.5775 136.991 -119.877 -144.378 151.505 -27.751 186.208 112.125 PRESSAVG: 5436000 39.8947 -17.8812 9.3187 -17.8812 -39.4093 24.8857 9.31874 24.8857 -14.0362 GPRESSAVG: 5436000 39.9017 -17.7331 9.1589 -17.7139 -39.4303 24.7444 9.25171 24.3936 -14.0396 TIMING: 5436000 CPU: 14297, 0.00261537/step Wall: 14297, 0.00261537/step, 3.31571 hours remaining, 212.476562 MB of memory in use. ENERGY: 5436000 621.7110 1837.2643 1843.9789 112.1305 -212376.9868 18031.7939 0.0000 0.0000 34412.2943 -155517.8140 297.9099 -189930.1082 -155432.0986 298.9406 -40.2606 -9.2962 562930.5924 -4.5169 -4.5227 LDB: ============= START OF LOAD BALANCING ============== 14301.1 LDB: ============== END OF LOAD BALANCING =============== 14301.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14301.1 LDB: ============= START OF LOAD BALANCING ============== 14301.4 LDB: Largest compute 5797 load 0.024382 is 20.3% of average load 0.120381 LDB: Average compute 0.001358 is 1.1% of average load 0.120381 LDB: TIME 14301.4 LOAD: AVG 0.120381 MAX 0.169953 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 14301.4 LOAD: AVG 0.120381 MAX 0.169953 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 14301.4 LOAD: AVG 0.120381 MAX 0.169953 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 14301.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14301.4 PRESSURE: 5437000 4.08558 -13.1431 -16.6513 -13.1422 -115.593 -98.8723 -16.6509 -98.8709 -56.4139 GPRESSURE: 5437000 50.8226 35.5494 -61.6927 -45.7075 -32.8176 -98.9007 8.27411 -78.9208 -88.2622 PRESSAVG: 5437000 5.31435 13.3245 8.147 13.3245 -12.363 8.61838 8.14701 8.6184 -4.62915 GPRESSAVG: 5437000 5.04409 13.3382 8.35594 13.2851 -12.4083 8.4746 8.35077 8.55459 -4.20423 TIMING: 5437000 CPU: 14299.6, 0.00261937/step Wall: 14299.6, 0.00261937/step, 3.32005 hours remaining, 209.531250 MB of memory in use. ENERGY: 5437000 625.2093 1885.2108 1827.9180 114.1359 -212680.4164 17986.0910 0.0000 0.0000 34815.3118 -155426.5395 301.3988 -190241.8513 -155333.6073 300.1293 -55.9736 -23.4191 562730.8193 -3.8926 -3.8561 PRESSURE: 5438000 -98.1424 7.33882 -149.548 7.33975 -47.9801 -161.156 -149.549 -161.158 -35.8732 GPRESSURE: 5438000 -73.4159 33.2613 -122.769 45.1673 33.1385 -138.697 -181.618 -146.441 -47.1999 PRESSAVG: 5438000 29.4705 -6.14999 -12.3953 -6.15003 -1.9111 28.2401 -12.3953 28.24 -5.75099 GPRESSAVG: 5438000 29.6811 -6.25785 -12.9946 -6.32756 -1.8686 28.3403 -12.0948 28.8063 -6.00141 TIMING: 5438000 CPU: 14302.2, 0.00260849/step Wall: 14302.2, 0.00260849/step, 3.30554 hours remaining, 209.531250 MB of memory in use. ENERGY: 5438000 634.4726 1919.3927 1855.2694 113.8455 -212769.3291 18097.9588 0.0000 0.0000 34631.6303 -155516.7599 299.8087 -190148.3902 -155423.9450 300.1620 -60.6653 -29.1591 562335.8020 7.2695 7.2704 PRESSURE: 5439000 93.92 -24.2157 -137.333 -24.2162 15.9955 -29.8265 -137.332 -29.8263 -95.2181 GPRESSURE: 5439000 102.174 28.0006 -136.33 -63.5219 101.334 54.8051 -100.834 -30.7688 -90.6341 PRESSAVG: 5439000 16.8941 -14.2872 -24.8604 -14.2872 -6.6214 16.9563 -24.8604 16.9563 -22.1874 GPRESSAVG: 5439000 16.9545 -14.4476 -24.3069 -14.5917 -6.34924 16.9072 -24.9635 16.9956 -22.4143 TIMING: 5439000 CPU: 14304.8, 0.00259829/step Wall: 14304.8, 0.00259829/step, 3.29189 hours remaining, 209.531250 MB of memory in use. ENERGY: 5439000 598.3012 1878.7068 1842.3504 114.5051 -212841.0787 18150.5633 0.0000 0.0000 34427.1275 -155829.5244 298.0383 -190256.6519 -155727.4895 299.8285 4.8991 37.6249 562584.5339 -3.9716 -3.9364 PRESSURE: 5440000 -21.5895 -56.7467 186.875 -56.7467 150.156 -33.6494 186.876 -33.6507 136.035 GPRESSURE: 5440000 11.9071 37.8892 197.76 -121.083 196.163 60.7613 128.638 -43.1556 167.128 PRESSAVG: 5440000 24.3091 7.04787 15.9948 7.04788 -6.9976 -8.9661 15.9948 -8.96608 -22.3967 GPRESSAVG: 5440000 24.1022 7.2567 15.828 7.09303 -7.05304 -8.97403 15.4768 -9.00252 -22.3179 TIMING: 5440000 CPU: 14307.4, 0.00259954/step Wall: 14307.4, 0.00259954/step, 3.29275 hours remaining, 209.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5440000 620.4037 1825.2225 1855.6793 111.7091 -213317.7738 18472.5707 0.0000 0.0000 34260.4064 -156171.7821 296.5950 -190432.1885 -156079.5404 298.8130 88.2005 125.0663 561065.9896 -1.6951 -1.7563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5440000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5440000 WRITING COORDINATES TO RESTART FILE AT STEP 5440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14311.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14311.6 LDB: =============== DONE WITH MIGRATION ================ 14311.6 LDB: ============= START OF LOAD BALANCING ============== 14311.9 LDB: Largest compute 5798 load 0.023294 is 19.3% of average load 0.120395 LDB: Average compute 0.001350 is 1.1% of average load 0.120395 LDB: TIME 14311.9 LOAD: AVG 0.120395 MAX 0.173095 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 14311.9 LOAD: AVG 0.120395 MAX 0.173095 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 14311.9 LOAD: AVG 0.120395 MAX 0.173095 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14311.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14311.9 PRESSURE: 5441000 -115.025 29.4378 44.3466 29.4362 -162.817 221.103 44.3479 221.102 -41.6673 GPRESSURE: 5441000 -112.165 118.356 59.2574 -63.8505 -92.858 226.949 52.6795 134.259 -13.7832 PRESSAVG: 5441000 -34.2187 -8.75383 -32.8937 -8.75382 -2.70364 -14.5174 -32.8937 -14.5174 8.40815 GPRESSAVG: 5441000 -34.2965 -9.16656 -32.7137 -8.7019 -2.71008 -14.2095 -32.4267 -14.5755 8.50864 TIMING: 5441000 CPU: 14310.1, 0.00269983/step Wall: 14310.1, 0.00269983/step, 3.41904 hours remaining, 212.355469 MB of memory in use. ENERGY: 5441000 626.7770 1847.3300 1843.4996 105.8978 -213092.4233 18129.9083 0.0000 0.0000 34198.3009 -156340.7097 296.0573 -190539.0105 -156253.3230 297.6808 -106.5033 -72.9353 561552.6113 -9.5047 -9.4993 PRESSURE: 5442000 -118.615 72.2499 56.3738 72.251 -335.222 -138.852 56.3737 -138.854 -154.725 GPRESSURE: 5442000 -72.0637 48.5601 85.8335 71.6576 -330 -179.106 58.0112 -47.169 -113.711 PRESSAVG: 5442000 -9.44156 -11.5256 -14.8832 -11.5256 10.0089 1.28882 -14.8832 1.28883 7.02433 GPRESSAVG: 5442000 -9.82357 -10.9162 -15.5001 -11.7265 10.3939 1.06021 -14.5154 1.34713 6.97193 TIMING: 5442000 CPU: 14312.7, 0.00260669/step Wall: 14312.7, 0.00260669/step, 3.30036 hours remaining, 212.554688 MB of memory in use. ENERGY: 5442000 663.2564 1879.3237 1827.3342 101.0763 -213118.6804 17850.5958 0.0000 0.0000 34808.0804 -155989.0136 301.3362 -190797.0940 -155891.6988 297.9702 -202.8539 -171.9248 561267.5481 2.5306 2.5141 PRESSURE: 5443000 71.7666 72.824 -3.68759 72.823 -134.572 98.4085 -3.68604 98.4072 57.9844 GPRESSURE: 5443000 138.633 55.9243 -33.9881 86.8749 -113.027 179.847 43.7154 57.5354 63.6302 PRESSAVG: 5443000 -18.8862 0.994772 26.7188 0.994774 7.1702 -14.3503 26.7188 -14.3502 11.4196 GPRESSAVG: 5443000 -18.6608 0.456375 26.7292 0.994413 6.87375 -14.209 26.5292 -14.4016 11.3252 TIMING: 5443000 CPU: 14315.3, 0.00260349/step Wall: 14315.3, 0.00260349/step, 3.29558 hours remaining, 212.554688 MB of memory in use. ENERGY: 5443000 641.9961 1879.9964 1830.4354 103.4518 -212445.4560 17902.1284 0.0000 0.0000 34616.0865 -155471.3614 299.6741 -190087.4479 -155372.6451 299.1027 -1.6071 29.7455 563119.4268 -0.0988 -0.1539 PRESSURE: 5444000 -210.56 163.55 63.1126 163.55 -217.908 141.284 63.1129 141.286 -19.6566 GPRESSURE: 5444000 -162.223 61.1538 111.599 210.127 -179.399 163.547 4.63025 168.699 -6.95226 PRESSAVG: 5444000 3.85184 11.9896 13.5275 11.9895 28.0268 -19.5697 13.5275 -19.5698 -10.3004 GPRESSAVG: 5444000 3.92528 12.461 13.5027 11.8746 27.7737 -19.1905 13.5157 -19.7434 -9.89937 TIMING: 5444000 CPU: 14317.9, 0.00260523/step Wall: 14317.9, 0.00260523/step, 3.29707 hours remaining, 212.554688 MB of memory in use. ENERGY: 5444000 648.4042 1856.9257 1839.5731 108.9022 -212385.9067 17929.8409 0.0000 0.0000 34373.1186 -155629.1421 297.5707 -190002.2607 -155535.6309 299.6550 -149.3747 -116.1911 563288.2627 7.1927 7.2665 LDB: ============= START OF LOAD BALANCING ============== 14322.1 LDB: ============== END OF LOAD BALANCING =============== 14322.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14322.1 LDB: ============= START OF LOAD BALANCING ============== 14322.3 LDB: Largest compute 5798 load 0.022786 is 18.9% of average load 0.120328 LDB: Average compute 0.001350 is 1.1% of average load 0.120328 LDB: TIME 14322.3 LOAD: AVG 0.120328 MAX 0.172085 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.594 MB LDB: TIME 14322.3 LOAD: AVG 0.120328 MAX 0.172085 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: TIME 14322.3 LOAD: AVG 0.120328 MAX 0.172085 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: ============== END OF LOAD BALANCING =============== 14322.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14322.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5445000 WRITING COORDINATES TO RESTART FILE AT STEP 5445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5445000 -114.786 10.0446 -315.007 10.0446 -291.781 36.5164 -315.007 36.5181 -207.642 GPRESSURE: 5445000 -29.0533 14.9046 -362.097 -12.7561 -272.375 76.0389 -299.437 48.6291 -199.551 PRESSAVG: 5445000 25.9424 -33.342 -20.604 -33.3421 -23.284 31.4735 -20.604 31.4735 1.95181 GPRESSAVG: 5445000 26.0581 -33.5744 -20.8029 -33.159 -23.4058 31.5948 -20.4874 31.6076 2.14454 TIMING: 5445000 CPU: 14320.6, 0.00263339/step Wall: 14320.6, 0.00263339/step, 3.33197 hours remaining, 211.402344 MB of memory in use. ENERGY: 5445000 634.6133 1859.5467 1840.3833 108.0747 -212575.3648 17937.6232 0.0000 0.0000 34553.5146 -155641.6090 299.1324 -190195.1237 -155547.6678 299.1333 -204.7362 -166.9929 563817.1011 1.5367 1.5989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5445000 PRESSURE: 5446000 72.8893 -153.632 -19.5213 -153.632 -57.3497 176.634 -19.5209 176.633 -315.004 GPRESSURE: 5446000 94.4356 -158.443 -7.97326 -125.498 -62.5478 188.787 102.444 145.953 -233.971 PRESSAVG: 5446000 26.2531 -40.7974 -14.2254 -40.7974 -32.4347 -5.39466 -14.2255 -5.39469 12.2125 GPRESSAVG: 5446000 26.2438 -40.8438 -13.8342 -40.8703 -32.2538 -5.94976 -14.5863 -5.44 11.9877 TIMING: 5446000 CPU: 14323.2, 0.00260901/step Wall: 14323.2, 0.00260901/step, 3.3004 hours remaining, 211.402344 MB of memory in use. ENERGY: 5446000 650.0957 1897.2318 1815.0146 107.8429 -212887.2273 18094.6508 0.0000 0.0000 34585.7765 -155736.6149 299.4117 -190322.3914 -155639.8605 299.3979 -99.8216 -67.3611 561085.6551 2.0103 1.9925 PRESSURE: 5447000 26.6191 -87.1836 37.886 -87.184 -237.576 -44.519 37.886 -44.5168 230.43 GPRESSURE: 5447000 36.3303 -97.4706 -52.9873 -57.5787 -228.62 -61.1346 -8.15846 -63.921 304.864 PRESSAVG: 5447000 -31.9189 -33.8998 -0.500945 -33.8997 8.06998 12.5241 -0.500909 12.5241 18.8323 GPRESSAVG: 5447000 -31.9686 -34.0358 -1.29472 -33.9601 7.76566 12.5406 0.0336642 12.5588 19.0714 TIMING: 5447000 CPU: 14325.8, 0.00260424/step Wall: 14325.8, 0.00260424/step, 3.29364 hours remaining, 211.402344 MB of memory in use. ENERGY: 5447000 637.3949 1898.1663 1839.1025 98.8647 -212901.9168 18262.0264 0.0000 0.0000 34397.6924 -155768.6695 297.7835 -190166.3619 -155678.8787 299.1098 6.4909 37.5247 563653.5923 -1.6722 -1.7105 PRESSURE: 5448000 87.3822 65.4004 10.2467 65.3998 116.77 11.6389 10.2469 11.6396 43.8307 GPRESSURE: 5448000 157.491 81.5036 -16.8146 -28.8189 137.657 -57.6471 9.52552 36.532 56.0585 PRESSAVG: 5448000 -19.8017 14.2344 4.13139 14.2345 40.2308 -3.08581 4.13134 -3.08579 -23.808 GPRESSAVG: 5448000 -19.5682 14.2934 4.25988 13.7697 40.138 -3.26281 4.07896 -2.78115 -23.9563 TIMING: 5448000 CPU: 14328.4, 0.00260482/step Wall: 14328.4, 0.00260482/step, 3.29365 hours remaining, 211.402344 MB of memory in use. ENERGY: 5448000 591.6109 1956.6300 1811.4073 113.2999 -213176.4541 18311.5934 0.0000 0.0000 34691.9023 -155700.0102 300.3305 -190391.9124 -155608.0840 299.2745 82.6610 117.0689 562811.9935 -1.1263 -1.1288 LDB: ============= START OF LOAD BALANCING ============== 14332.5 LDB: ============== END OF LOAD BALANCING =============== 14332.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14332.5 LDB: ============= START OF LOAD BALANCING ============== 14332.8 LDB: Largest compute 5798 load 0.025098 is 20.9% of average load 0.120297 LDB: Average compute 0.001353 is 1.1% of average load 0.120297 LDB: TIME 14332.8 LOAD: AVG 0.120297 MAX 0.170689 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 14332.8 LOAD: AVG 0.120297 MAX 0.170689 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 14332.8 LOAD: AVG 0.120297 MAX 0.170689 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14332.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14332.8 PRESSURE: 5449000 -240.418 141.095 -189.378 141.095 -27.8613 -36.3642 -189.378 -36.3641 64.6882 GPRESSURE: 5449000 -182.939 113.312 -169.158 98.533 -58.8791 22.7948 -123.412 -4.69941 142.531 PRESSAVG: 5449000 -65.1818 -1.60195 -13.627 -1.60196 31.786 -11.677 -13.6269 -11.6769 32.2875 GPRESSAVG: 5449000 -65.4725 -1.69529 -13.4726 -1.90515 32.0009 -11.0591 -13.7382 -11.5213 32.2532 TIMING: 5449000 CPU: 14331, 0.00262755/step Wall: 14331, 0.00262755/step, 3.32166 hours remaining, 211.324219 MB of memory in use. ENERGY: 5449000 608.2275 1893.4599 1825.9429 105.4943 -212863.8531 18202.1454 0.0000 0.0000 34406.4923 -155822.0908 297.8596 -190228.5831 -155724.7555 299.2474 -67.8638 -33.0957 563418.0900 -0.3694 -0.4062 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5450000 WRITING COORDINATES TO RESTART FILE AT STEP 5450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5450000 67.101 166.893 142.097 166.894 -39.4876 82.3148 142.097 82.3155 -113.544 GPRESSURE: 5450000 102.641 190.049 86.6594 169.974 -14.3339 86.7858 127.795 13.0307 -84.2882 PRESSAVG: 5450000 6.48348 11.4496 -1.39465 11.4496 -45.1424 -25.2917 -1.39464 -25.2918 44.7311 GPRESSAVG: 5450000 6.71441 11.231 -0.822584 11.7733 -45.3808 -25.3359 -1.40649 -25.7199 44.5361 TIMING: 5450000 CPU: 14333.6, 0.00262764/step Wall: 14333.6, 0.00262764/step, 3.32105 hours remaining, 211.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5450000 663.1926 1862.9625 1823.4813 100.3803 -212804.5198 18078.6019 0.0000 0.0000 34490.2527 -155785.6485 298.5848 -190275.9012 -155688.0423 299.1358 -28.6435 1.3396 561879.8077 2.0241 1.9566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5450000 PRESSURE: 5451000 289.323 -122.451 51.8425 -122.451 58.4579 141.944 51.8428 141.945 -18.0121 GPRESSURE: 5451000 306.965 -19.8354 -28.2546 -152.633 105.428 103.01 62.9585 147.326 5.99656 PRESSAVG: 5451000 -12.119 40.7627 0.536996 40.7627 4.86447 -5.98066 0.53705 -5.98065 5.24811 GPRESSAVG: 5451000 -12.2194 40.6703 -0.160044 40.6637 5.0029 -6.29825 0.79367 -5.97171 5.25299 TIMING: 5451000 CPU: 14336.2, 0.00261587/step Wall: 14336.2, 0.00261587/step, 3.30545 hours remaining, 211.578125 MB of memory in use. ENERGY: 5451000 640.8634 1901.9207 1852.3882 116.6730 -213626.2591 18566.2851 0.0000 0.0000 34674.4164 -155873.7123 300.1791 -190548.1286 -155781.3887 298.9108 109.9230 139.4629 562036.5556 -0.6688 -0.6545 PRESSURE: 5452000 -119.421 6.23106 -61.5557 6.23185 -70.5555 119.197 -61.5561 119.199 -15.1967 GPRESSURE: 5452000 -99.7672 40.2196 -60.1724 -18.1273 -45.4755 179.703 -34.8959 104.612 37.8662 PRESSAVG: 5452000 3.15694 18.2476 -8.90374 18.2476 -1.54295 20.2156 -8.90375 20.2156 -9.80064 GPRESSAVG: 5452000 3.08927 18.0258 -8.90664 18.8036 -1.46354 20.1504 -9.63307 20.2619 -9.5899 TIMING: 5452000 CPU: 14338.9, 0.00260988/step Wall: 14338.9, 0.00260988/step, 3.29714 hours remaining, 211.578125 MB of memory in use. ENERGY: 5452000 650.5865 1926.7755 1850.5825 114.2360 -213029.0630 18121.9867 0.0000 0.0000 34575.6753 -155789.2205 299.3243 -190364.8958 -155693.9636 299.1343 -68.3912 -35.7922 561986.3107 -2.7289 -2.6547 LDB: ============= START OF LOAD BALANCING ============== 14343 LDB: ============== END OF LOAD BALANCING =============== 14343 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14343 LDB: ============= START OF LOAD BALANCING ============== 14343.3 LDB: Largest compute 5797 load 0.024729 is 20.5% of average load 0.120381 LDB: Average compute 0.001351 is 1.1% of average load 0.120381 LDB: TIME 14343.3 LOAD: AVG 0.120381 MAX 0.172438 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 14343.3 LOAD: AVG 0.120381 MAX 0.172438 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 14343.3 LOAD: AVG 0.120381 MAX 0.172438 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14343.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14343.3 PRESSURE: 5453000 -31.3422 -0.645926 -81.6194 -0.645768 90.013 96.9167 -81.6184 96.9159 94.499 GPRESSURE: 5453000 46.3023 12.4169 -112.936 -68.8114 121.422 24.7377 -96.3498 116.732 77.3806 PRESSAVG: 5453000 -21.6314 28.3538 -28.7148 28.3538 13.8624 27.533 -28.7148 27.5329 -8.95926 GPRESSAVG: 5453000 -21.4849 28.4814 -28.4111 27.9615 13.8524 27.9345 -28.4454 27.5589 -9.31191 TIMING: 5453000 CPU: 14341.5, 0.00262201/step Wall: 14341.5, 0.00262201/step, 3.31174 hours remaining, 212.296875 MB of memory in use. ENERGY: 5453000 628.4397 1895.9082 1868.8628 109.6340 -212348.7215 18016.7299 0.0000 0.0000 34456.8706 -155372.2762 298.2958 -189829.1468 -155276.2607 299.9385 51.0566 81.7017 562551.6884 -5.5761 -5.6481 PRESSURE: 5454000 58.3637 66.9378 135.61 66.9386 -124.038 26.1279 135.611 26.1286 -232.124 GPRESSURE: 5454000 69.7718 71.2296 120.175 55.3373 -77.9727 226.48 83.5991 -59.7147 -191.664 PRESSAVG: 5454000 7.0568 -6.31101 14.2678 -6.31105 -18.2504 -1.05718 14.2678 -1.05719 15.8366 GPRESSAVG: 5454000 6.964 -6.47451 14.1197 -6.09878 -18.5305 -1.42487 13.9063 -1.04899 16.0589 TIMING: 5454000 CPU: 14344.1, 0.00260528/step Wall: 14344.1, 0.00260528/step, 3.28988 hours remaining, 212.296875 MB of memory in use. ENERGY: 5454000 646.5039 1929.8479 1852.9175 115.8887 -213079.1140 18207.5358 0.0000 0.0000 34915.9669 -155410.4533 302.2702 -190326.4202 -155308.8428 299.8992 -99.2662 -66.6215 563274.5881 1.5477 1.4975 PRESSURE: 5455000 -108.423 -14.8691 13.1594 -14.8684 -275.535 58.3652 13.1586 58.3647 -152.914 GPRESSURE: 5455000 -47.0766 0.424219 -39.2869 80.4322 -291.489 40.9421 47.4442 41.9549 -98.155 PRESSAVG: 5455000 13.4545 -17.8894 18.5579 -17.8894 9.63653 21.012 18.5579 21.012 -5.20691 GPRESSAVG: 5455000 13.4211 -17.4594 18.5354 -18.2987 9.69156 21.2707 18.5566 21.2266 -5.10961 TIMING: 5455000 CPU: 14346.7, 0.0026041/step Wall: 14346.7, 0.0026041/step, 3.28768 hours remaining, 212.296875 MB of memory in use. ENERGY: 5455000 638.2279 1871.2944 1844.3822 111.3227 -212485.5273 17773.4105 0.0000 0.0000 34424.4153 -155822.4743 298.0148 -190246.8896 -155720.6026 300.1037 -178.9571 -145.5735 560991.4464 5.9614 6.0010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5455000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5455000 WRITING COORDINATES TO RESTART FILE AT STEP 5455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5456000 65.6593 -63.2019 0.144023 -63.201 -311.377 16.8022 0.145286 16.803 -3.77089 GPRESSURE: 5456000 80.5354 -61.1354 175.369 -44.6889 -261.759 -46.9198 -18.2556 69.2295 38.5645 PRESSAVG: 5456000 -16.1672 11.3463 -0.0483186 11.3463 3.39708 -3.45521 -0.0482849 -3.45518 7.96687 GPRESSAVG: 5456000 -16.3556 11.3211 0.129322 11.1163 3.78633 -3.81855 -0.167461 -3.90096 7.79017 TIMING: 5456000 CPU: 14349.4, 0.00270424/step Wall: 14349.4, 0.00270424/step, 3.41336 hours remaining, 212.296875 MB of memory in use. ENERGY: 5456000 663.5204 1889.3470 1830.8798 99.6449 -212705.3308 18036.4541 0.0000 0.0000 34473.2328 -155712.2519 298.4374 -190185.4847 -155616.5249 299.0681 -83.1630 -47.5532 562933.8825 -1.6011 -1.5930 LDB: ============= START OF LOAD BALANCING ============== 14353.5 LDB: ============== END OF LOAD BALANCING =============== 14353.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14353.5 LDB: ============= START OF LOAD BALANCING ============== 14353.8 LDB: Largest compute 5798 load 0.025328 is 21.1% of average load 0.120298 LDB: Average compute 0.001357 is 1.1% of average load 0.120298 LDB: TIME 14353.8 LOAD: AVG 0.120298 MAX 0.170308 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.844 MB LDB: TIME 14353.8 LOAD: AVG 0.120298 MAX 0.170308 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.848 MB LDB: TIME 14353.8 LOAD: AVG 0.120298 MAX 0.170308 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14353.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14353.8 PRESSURE: 5457000 90.9952 -169.08 80.0308 -169.082 -144.645 -24.9795 80.0313 -24.9802 -54.3826 GPRESSURE: 5457000 99.8179 -126.753 38.0802 -215.645 -141.756 -82.6226 77.975 -24.1922 22.047 PRESSAVG: 5457000 -7.02992 -12.4688 4.84427 -12.4688 -6.08683 -23.6153 4.84425 -23.6152 0.876457 GPRESSAVG: 5457000 -6.84621 -12.3838 4.78105 -12.0398 -6.51019 -23.5515 4.71083 -22.9881 1.04327 TIMING: 5457000 CPU: 14352, 0.00261518/step Wall: 14352, 0.00261518/step, 3.30022 hours remaining, 209.843750 MB of memory in use. ENERGY: 5457000 656.6004 1899.3906 1826.9124 99.7013 -212861.5755 18038.6018 0.0000 0.0000 34455.6156 -155884.7533 298.2849 -190340.3689 -155793.8426 298.8031 -36.0108 -6.6303 562654.3846 -4.0801 -4.1044 PRESSURE: 5458000 10.387 -36.0843 -95.988 -36.0852 82.4101 -62.8415 -95.9871 -62.8425 343.06 GPRESSURE: 5458000 60.5439 -95.0589 -82.0383 2.25341 111.231 -101.382 -140.812 -14.2737 359.665 PRESSAVG: 5458000 10.8825 15.5978 -1.55958 15.5978 2.70177 -21.9384 -1.55958 -21.9384 17.7458 GPRESSAVG: 5458000 10.8267 15.0816 -1.2288 15.3927 2.88811 -22.0542 -1.12669 -22.643 17.6905 TIMING: 5458000 CPU: 14354.6, 0.00260242/step Wall: 14354.6, 0.00260242/step, 3.28338 hours remaining, 209.843750 MB of memory in use. ENERGY: 5458000 621.8553 1948.2097 1824.7366 107.6817 -213115.7085 18351.4894 0.0000 0.0000 34553.4924 -155708.2433 299.1322 -190261.7357 -155614.5482 299.3444 145.2856 177.1464 562745.9505 10.4434 10.4684 PRESSURE: 5459000 11.2433 -11.3437 2.44853 -11.3432 38.6272 75.4244 2.44927 75.4255 -157.441 GPRESSURE: 5459000 36.0559 -102.471 124.086 150.861 66.2441 38.2952 -53.8847 74.2652 -108.556 PRESSAVG: 5459000 -6.04325 9.19698 24.0791 9.19694 -2.17853 -5.57882 24.0791 -5.5788 13.276 GPRESSAVG: 5459000 -6.05644 9.112 23.8778 8.95661 -2.23217 -5.26734 24.0363 -5.14099 13.1276 TIMING: 5459000 CPU: 14357.2, 0.0026055/step Wall: 14357.2, 0.0026055/step, 3.28655 hours remaining, 209.843750 MB of memory in use. ENERGY: 5459000 653.5165 1838.8730 1850.2044 111.5539 -212842.8332 18363.7014 0.0000 0.0000 34498.1442 -155526.8398 298.6531 -190024.9841 -155431.1908 299.6371 -35.8567 -2.0852 562600.8285 1.6848 1.6130 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5460000 WRITING COORDINATES TO RESTART FILE AT STEP 5460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5460000 156.737 26.6303 64.0168 26.6298 -280.797 47.1509 64.0182 47.15 -264.655 GPRESSURE: 5460000 193.142 43.0116 37.0059 -12.3301 -273.592 103.007 44.0521 -25.899 -210.955 PRESSAVG: 5460000 24.6514 -12.986 33.8889 -12.986 -24.7316 -4.85032 33.8889 -4.85034 9.69575 GPRESSAVG: 5460000 24.7451 -12.4072 33.5402 -12.8455 -24.7459 -4.59724 33.8446 -4.81002 9.84474 TIMING: 5460000 CPU: 14359.8, 0.00262541/step Wall: 14359.8, 0.00262541/step, 3.31094 hours remaining, 209.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5460000 660.5696 1865.4109 1832.2220 108.8879 -212979.3987 18190.4254 0.0000 0.0000 34688.0018 -155633.8810 300.2967 -190321.8828 -155546.9930 299.6535 -129.5714 -97.1347 562512.6798 3.2052 3.2813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5460000 LDB: ============= START OF LOAD BALANCING ============== 14364 LDB: ============== END OF LOAD BALANCING =============== 14364 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14364 LDB: ============= START OF LOAD BALANCING ============== 14364.3 LDB: Largest compute 5798 load 0.025085 is 20.8% of average load 0.120330 LDB: Average compute 0.001353 is 1.1% of average load 0.120330 LDB: TIME 14364.3 LOAD: AVG 0.12033 MAX 0.173824 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.16 MB LDB: TIME 14364.3 LOAD: AVG 0.12033 MAX 0.173824 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.234 MB LDB: TIME 14364.3 LOAD: AVG 0.12033 MAX 0.173824 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.234 MB LDB: ============== END OF LOAD BALANCING =============== 14364.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14364.3 PRESSURE: 5461000 -98.8464 -94.9297 -138.784 -94.9308 -195.954 58.3477 -138.783 58.347 -57.7484 GPRESSURE: 5461000 -98.6523 -127.715 -140.921 -27.0616 -167.522 22.7616 -125.054 29.1634 12.6519 PRESSAVG: 5461000 3.59141 0.479094 -27.1938 0.479094 24.3887 33.0263 -27.1938 33.0262 -4.55011 GPRESSAVG: 5461000 4.0987 0.467576 -27.6355 0.298789 24.6858 32.8861 -26.7582 33.107 -5.12675 TIMING: 5461000 CPU: 14362.5, 0.00262435/step Wall: 14362.5, 0.00262435/step, 3.30887 hours remaining, 210.757812 MB of memory in use. ENERGY: 5461000 639.1930 1879.5098 1831.7481 105.8015 -212803.5225 17973.4838 0.0000 0.0000 34775.0652 -155598.7211 301.0504 -190373.7863 -155502.5048 299.0215 -117.5162 -84.5076 562388.0930 7.8100 7.8859 PRESSURE: 5462000 70.7725 76.4731 -71.3787 76.472 -4.36439 -122.426 -71.3793 -122.425 -9.80801 GPRESSURE: 5462000 105.689 91.8238 -109.554 53.7565 -20.0404 -96.0499 0.381938 -105.027 59.6605 PRESSAVG: 5462000 -16.7675 -1.69396 3.32663 -1.69398 -25.0023 18.362 3.32664 18.362 45.5558 GPRESSAVG: 5462000 -16.904 -1.32032 3.68769 -1.28131 -25.1131 18.5883 3.06654 18.159 45.9974 TIMING: 5462000 CPU: 14365.1, 0.00259778/step Wall: 14365.1, 0.00259778/step, 3.27465 hours remaining, 210.757812 MB of memory in use. ENERGY: 5462000 609.5946 1912.1725 1842.3579 99.2106 -212914.2345 18198.0152 0.0000 0.0000 34853.7915 -155399.0923 301.7320 -190252.8838 -155314.8095 298.9162 18.8667 48.4362 563321.2711 1.2620 1.3268 PRESSURE: 5463000 111.703 -83.5128 -22.7266 -83.5135 -207.647 -47.1421 -22.7274 -47.1404 -9.64748 GPRESSURE: 5463000 123.404 4.02822 57.7581 -99.4803 -129.265 -15.8986 -128.58 -128.265 1.0909 PRESSAVG: 5463000 12.3066 30.3226 10.2401 30.3226 21.4529 -2.76813 10.2401 -2.76813 -24.2871 GPRESSAVG: 5463000 12.2634 29.6525 10.2687 30.1073 21.4653 -2.83841 9.99939 -2.74637 -24.3449 TIMING: 5463000 CPU: 14367.7, 0.00260235/step Wall: 14367.7, 0.00260235/step, 3.27969 hours remaining, 210.757812 MB of memory in use. ENERGY: 5463000 672.6012 1880.6872 1839.4834 111.4009 -212811.2715 18221.7028 0.0000 0.0000 34495.8316 -155589.5644 298.6331 -190085.3960 -155497.6099 299.1878 -35.1973 -1.5901 562791.2929 3.1575 3.1279 PRESSURE: 5464000 193.532 58.6054 132.099 58.6056 54.4197 170.193 132.098 170.193 -86.8005 GPRESSURE: 5464000 174.804 122.705 39.5545 37.0651 169.329 97.1409 186.286 117.005 -72.0568 PRESSAVG: 5464000 10.2146 -2.26361 15.2198 -2.26363 10.5989 2.06222 15.2198 2.0622 -9.1338 GPRESSAVG: 5464000 9.85498 -2.03303 15.5366 -2.03808 11.0591 1.42075 15.8042 2.60957 -9.36304 TIMING: 5464000 CPU: 14370.3, 0.00260432/step Wall: 14370.3, 0.00260432/step, 3.28144 hours remaining, 210.757812 MB of memory in use. ENERGY: 5464000 653.1637 1902.3527 1863.5691 117.3120 -213088.0946 18268.6074 0.0000 0.0000 34603.7336 -155679.3562 299.5672 -190283.0897 -155593.5672 299.2344 53.7170 90.6921 562146.1776 3.8932 3.8503 LDB: ============= START OF LOAD BALANCING ============== 14374.4 LDB: ============== END OF LOAD BALANCING =============== 14374.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14374.4 LDB: ============= START OF LOAD BALANCING ============== 14374.7 LDB: Largest compute 5798 load 0.024289 is 20.2% of average load 0.120413 LDB: Average compute 0.001350 is 1.1% of average load 0.120413 LDB: TIME 14374.7 LOAD: AVG 0.120413 MAX 0.17007 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.559 MB LDB: TIME 14374.7 LOAD: AVG 0.120413 MAX 0.17007 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.559 MB LDB: TIME 14374.7 LOAD: AVG 0.120413 MAX 0.17007 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.559 MB LDB: ============== END OF LOAD BALANCING =============== 14374.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14374.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5465000 WRITING COORDINATES TO RESTART FILE AT STEP 5465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5465000 -12.6716 1.85379 17.7574 1.8529 136.265 67.7917 17.7569 67.7924 175.622 GPRESSURE: 5465000 21.0284 11.5386 12.2784 -20.2146 181.863 -8.08204 3.99545 61.8592 187.5 PRESSAVG: 5465000 -21.386 -16.728 -13.6668 -16.728 40.0275 -2.29482 -13.6668 -2.29485 -1.60725 GPRESSAVG: 5465000 -21.0237 -16.5374 -13.4842 -17.0387 39.6854 -2.3156 -14.2425 -2.53707 -1.6979 TIMING: 5465000 CPU: 14372.9, 0.00262914/step Wall: 14372.9, 0.00262914/step, 3.31198 hours remaining, 210.882812 MB of memory in use. ENERGY: 5465000 638.5566 1922.1682 1850.3484 101.0857 -213067.1326 18386.3404 0.0000 0.0000 34650.4478 -155518.1856 299.9716 -190168.6334 -155428.0760 299.1303 99.7386 130.1305 562470.0877 5.6781 5.6546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5465000 PRESSURE: 5466000 121.193 61.3976 -20.7945 61.3988 177.445 10.2859 -20.7942 10.2856 -6.17143 GPRESSURE: 5466000 158.435 -16.5072 111.691 35.7609 200.579 -4.15955 -142.662 87.587 36.9267 PRESSAVG: 5466000 2.10916 -4.1419 -21.6461 -4.14189 42.7392 -14.7326 -21.6461 -14.7326 -63.5893 GPRESSAVG: 5466000 2.24225 -4.26253 -22.2956 -4.08737 42.7182 -14.7818 -21.6579 -14.8127 -63.5686 TIMING: 5466000 CPU: 14375.5, 0.00259827/step Wall: 14375.5, 0.00259827/step, 3.27237 hours remaining, 210.882812 MB of memory in use. ENERGY: 5466000 613.5179 1944.5643 1832.1992 115.4635 -213304.5794 18360.5814 0.0000 0.0000 34521.1191 -155917.1340 298.8520 -190438.2531 -155822.2349 298.8264 97.4889 131.9802 561523.4212 -6.2470 -6.2027 PRESSURE: 5467000 -400.084 3.82577 14.2827 3.82486 -294.502 106.035 14.2835 106.033 -220.37 GPRESSURE: 5467000 -395.524 -24.1339 -38.2318 0.358604 -262.215 82.2302 33.2331 38.4226 -155.856 PRESSAVG: 5467000 -23.2553 -4.02568 -16.5932 -4.02569 16.4112 10.7989 -16.5932 10.799 8.06612 GPRESSAVG: 5467000 -23.1577 -4.28885 -16.6928 -3.52684 16.325 11.1717 -16.2969 10.48 7.91806 TIMING: 5467000 CPU: 14378.1, 0.00259316/step Wall: 14378.1, 0.00259316/step, 3.26522 hours remaining, 210.882812 MB of memory in use. ENERGY: 5467000 659.4171 1810.0727 1849.7639 111.8447 -212328.0201 17772.3876 0.0000 0.0000 34196.5083 -155928.0258 296.0418 -190124.5341 -155838.0619 298.5370 -304.9852 -271.1987 563104.7258 0.4073 0.3618 PRESSURE: 5468000 -43.4828 8.69482 65.4137 8.694 -99.6984 38.1764 65.4137 38.176 1.04646 GPRESSURE: 5468000 -35.4597 114.124 86.8979 -80.3624 -4.92814 -15.956 68.4931 38.2299 -12.0469 PRESSAVG: 5468000 13.1775 -15.6147 -1.13631 -15.6147 -6.26387 26.2569 -1.13627 26.2568 -31.9901 GPRESSAVG: 5468000 13.1067 -15.4357 -1.29166 -15.6893 -6.35327 26.0107 -1.48283 26.5677 -31.5791 TIMING: 5468000 CPU: 14380.7, 0.00260159/step Wall: 14380.7, 0.00260159/step, 3.27511 hours remaining, 210.882812 MB of memory in use. ENERGY: 5468000 629.6564 1839.2709 1839.0277 104.9542 -213199.8694 18214.2326 0.0000 0.0000 34483.3058 -156089.4218 298.5246 -190572.7276 -155992.1057 298.5610 -47.3782 -17.4783 562780.8021 -8.3588 -8.2752 LDB: ============= START OF LOAD BALANCING ============== 14384.8 LDB: ============== END OF LOAD BALANCING =============== 14384.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14384.8 LDB: ============= START OF LOAD BALANCING ============== 14385.1 LDB: Largest compute 5797 load 0.026059 is 21.6% of average load 0.120393 LDB: Average compute 0.001360 is 1.1% of average load 0.120393 LDB: TIME 14385.1 LOAD: AVG 0.120393 MAX 0.174163 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 14385.1 LOAD: AVG 0.120393 MAX 0.174163 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: TIME 14385.1 LOAD: AVG 0.120393 MAX 0.174163 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14385.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14385.1 PRESSURE: 5469000 120.251 73.943 175.788 73.9435 198.875 135.607 175.788 135.605 53.4079 GPRESSURE: 5469000 169.684 98.063 218.154 19.5947 227.658 88.1333 186.054 143.708 82.6564 PRESSAVG: 5469000 -50.7381 24.9906 46.6509 24.9905 46.0946 25.4518 46.651 25.4518 8.97053 GPRESSAVG: 5469000 -50.615 25.0954 46.8307 24.7972 46.3883 25.4245 46.3345 25.5495 8.70828 TIMING: 5469000 CPU: 14383.3, 0.00262125/step Wall: 14383.3, 0.00262125/step, 3.29913 hours remaining, 211.070312 MB of memory in use. ENERGY: 5469000 633.0637 1850.6461 1865.1417 104.9162 -213392.9227 18420.9184 0.0000 0.0000 34547.3860 -155970.8507 299.0794 -190518.2367 -155873.4395 298.7372 124.1779 159.9994 561964.1170 1.4424 1.4939 PRESSURE: 5470000 -4.30349 -120.369 -27.8813 -120.369 160.367 5.46531 -27.8815 5.4644 -168.352 GPRESSURE: 5470000 -4.08869 -77.7697 -29.2799 -73.0107 208.545 2.03831 17.3143 -53.7208 -108.424 PRESSAVG: 5470000 3.11361 8.79534 13.7998 8.7953 -4.60935 9.08062 13.7998 9.08063 1.55473 GPRESSAVG: 5470000 3.02502 9.02909 13.2709 8.42955 -4.62046 8.79248 14.231 9.21471 1.58588 TIMING: 5470000 CPU: 14385.9, 0.0026061/step Wall: 14385.9, 0.0026061/step, 3.27935 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5470000 640.7472 1886.5441 1866.7775 104.7877 -212724.7838 18065.6660 0.0000 0.0000 34477.1137 -155683.1477 298.4710 -190160.2613 -155589.5559 299.0668 -4.0960 32.0111 560897.3544 0.0197 -0.0032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5470000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5470000 WRITING COORDINATES TO RESTART FILE AT STEP 5470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5471000 122.42 72.6606 46.0227 72.6604 267.483 -7.99631 46.0225 -7.99519 -210.149 GPRESSURE: 5471000 143.758 101.632 -18.5546 -57.6634 337.409 -6.54646 66.5217 -100.129 -197.844 PRESSAVG: 5471000 14.2316 3.01683 -15.6585 3.01683 0.840145 4.84454 -15.6585 4.84458 -10.5286 GPRESSAVG: 5471000 14.3371 2.55652 -15.6867 3.23961 0.867697 5.59403 -15.4909 4.55032 -10.6873 TIMING: 5471000 CPU: 14388.6, 0.0026947/step Wall: 14388.6, 0.0026947/step, 3.39009 hours remaining, 211.269531 MB of memory in use. ENERGY: 5471000 596.4534 1899.6031 1835.3078 107.2288 -212989.2394 18281.9349 0.0000 0.0000 34362.6624 -155906.0491 297.4802 -190268.7115 -155807.5862 299.0829 59.9178 94.4408 562363.7611 1.5144 1.5058 PRESSURE: 5472000 -212.092 -75.8361 -182.641 -75.8355 19.5823 -95.755 -182.64 -95.7545 102.501 GPRESSURE: 5472000 -165.37 -76.808 -199.519 -45.4489 7.82093 -121.334 -226.833 -105.484 150.269 PRESSAVG: 5472000 9.44405 1.1206 41.9432 1.12058 -5.62473 -7.54586 41.9432 -7.54582 -4.54142 GPRESSAVG: 5472000 9.41615 1.27334 42.5498 1.2226 -5.63182 -7.90485 41.2681 -7.48813 -4.30877 TIMING: 5472000 CPU: 14391.2, 0.00260592/step Wall: 14391.2, 0.00260592/step, 3.27767 hours remaining, 211.269531 MB of memory in use. ENERGY: 5472000 644.2517 1911.0114 1843.6874 115.3824 -213235.0200 18241.1959 0.0000 0.0000 34791.7924 -155687.6989 301.1952 -190479.4913 -155590.9158 299.1508 -30.0027 -2.4267 563392.9949 -0.2407 -0.1748 LDB: ============= START OF LOAD BALANCING ============== 14395.4 LDB: ============== END OF LOAD BALANCING =============== 14395.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14395.4 LDB: ============= START OF LOAD BALANCING ============== 14395.6 LDB: Largest compute 5798 load 0.024146 is 20.1% of average load 0.120381 LDB: Average compute 0.001361 is 1.1% of average load 0.120381 LDB: TIME 14395.6 LOAD: AVG 0.120381 MAX 0.173838 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 14395.6 LOAD: AVG 0.120381 MAX 0.173838 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 14395.6 LOAD: AVG 0.120381 MAX 0.173838 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14395.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14395.6 PRESSURE: 5473000 163.655 -101.423 -11.7459 -101.423 57.099 91.2831 -11.746 91.2828 -21.2762 GPRESSURE: 5473000 154.354 -65.8355 -2.51421 20.5231 153.751 101.293 -90.0294 145.453 -8.87321 PRESSAVG: 5473000 19.8306 7.13027 10.6504 7.13028 -26.3933 -11.787 10.6503 -11.787 31.1579 GPRESSAVG: 5473000 19.3871 7.27336 10.2849 7.72886 -26.1165 -11.2389 11.4575 -11.4861 31.1988 TIMING: 5473000 CPU: 14393.8, 0.00262209/step Wall: 14393.8, 0.00262209/step, 3.29728 hours remaining, 212.296875 MB of memory in use. ENERGY: 5473000 619.5774 1846.3081 1850.1287 117.0936 -213097.4434 18291.5344 0.0000 0.0000 34560.3047 -155812.4966 299.1912 -190372.8013 -155719.4449 299.3929 66.4927 99.7438 561008.9792 8.1984 8.1565 PRESSURE: 5474000 296.24 84.4241 -45.2429 84.4232 -167.877 52.2238 -45.2421 52.2228 3.80796 GPRESSURE: 5474000 314.355 70.4446 -47.6938 230.132 -123.392 22.8032 -90.4115 77.6258 23.7877 PRESSAVG: 5474000 -30.7736 25.7587 -11.7345 25.7587 -4.36766 23.4592 -11.7345 23.4592 39.6329 GPRESSAVG: 5474000 -30.7882 26.0874 -11.3609 25.3184 -4.21467 23.1784 -11.9459 23.5576 39.523 TIMING: 5474000 CPU: 14396.4, 0.00260593/step Wall: 14396.4, 0.00260593/step, 3.27623 hours remaining, 212.496094 MB of memory in use. ENERGY: 5474000 620.8495 1924.7771 1795.5032 116.0725 -212982.3251 18111.6669 0.0000 0.0000 34569.3245 -155844.1314 299.2693 -190413.4559 -155748.0965 298.7565 44.0570 71.5838 562110.2605 1.4972 1.5067 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5475000 WRITING COORDINATES TO RESTART FILE AT STEP 5475000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5475000 102.214 -152.747 -72.3522 -152.747 60.856 144.603 -72.3535 144.603 -32.8912 GPRESSURE: 5475000 164.924 -125.657 -57.8435 -211.718 33.3065 129.636 -98.1412 173.783 35.2086 PRESSAVG: 5475000 48.7702 19.8243 0.518742 19.8243 -25.8883 -4.38321 0.518692 -4.38329 -17.8348 GPRESSAVG: 5475000 48.8797 19.8291 0.213031 19.5675 -26.0634 -4.45781 0.463383 -4.1091 -17.9123 TIMING: 5475000 CPU: 14399.1, 0.00263038/step Wall: 14399.1, 0.00263038/step, 3.30624 hours remaining, 212.496094 MB of memory in use. ENERGY: 5475000 645.8304 1941.5062 1835.7874 101.5232 -213415.7405 18339.4535 0.0000 0.0000 34691.4050 -155860.2349 300.3262 -190551.6399 -155775.4939 299.0773 43.3928 77.8132 561860.2286 1.6824 1.6347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5475000 WRITING VELOCITIES TO RESTART FILE AT STEP 5475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5476000 -31.2557 -67.9338 -22.7645 -67.9336 -35.9749 -154.718 -22.7645 -154.718 -24.194 GPRESSURE: 5476000 9.49944 -177.276 -101.64 -53.863 -15.2737 -176.86 8.05632 -33.1911 7.23699 PRESSAVG: 5476000 -6.81566 -7.51875 15.065 -7.51869 -18.3076 2.85303 15.0651 2.85304 10.568 GPRESSAVG: 5476000 -6.77814 -7.96976 14.8577 -6.96873 -18.445 3.39245 15.3722 2.57163 10.6512 TIMING: 5476000 CPU: 14401.7, 0.00260708/step Wall: 14401.7, 0.00260708/step, 3.27623 hours remaining, 212.496094 MB of memory in use. ENERGY: 5476000 630.0861 1857.1913 1822.7125 98.8637 -212824.1334 18100.3093 0.0000 0.0000 34447.0395 -155867.9311 298.2107 -190314.9706 -155771.8303 299.4312 -30.4749 0.4876 561884.1813 -4.8518 -4.8573 LDB: ============= START OF LOAD BALANCING ============== 14405.8 LDB: ============== END OF LOAD BALANCING =============== 14405.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14405.8 LDB: ============= START OF LOAD BALANCING ============== 14406.1 LDB: Largest compute 5797 load 0.025185 is 20.9% of average load 0.120356 LDB: Average compute 0.001361 is 1.1% of average load 0.120356 LDB: TIME 14406.1 LOAD: AVG 0.120356 MAX 0.172212 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.742 MB LDB: TIME 14406.1 LOAD: AVG 0.120356 MAX 0.172212 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.812 MB LDB: TIME 14406.1 LOAD: AVG 0.120356 MAX 0.172212 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.812 MB LDB: ============== END OF LOAD BALANCING =============== 14406.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14406.1 PRESSURE: 5477000 9.20731 -64.9398 87.533 -64.9393 -463.435 38.9764 87.5333 38.9772 -145.887 GPRESSURE: 5477000 9.71909 12.1685 72.2159 -66.8304 -381.32 3.98622 174.539 28.9742 -123.316 PRESSAVG: 5477000 0.057061 -3.92327 -10.1033 -3.92326 -12.45 7.50708 -10.1033 7.50705 6.53269 GPRESSAVG: 5477000 -0.0732963 -3.6867 -9.90295 -3.99944 -12.2034 7.40938 -10.4362 6.89549 6.63219 TIMING: 5477000 CPU: 14404.3, 0.00262675/step Wall: 14404.3, 0.00262675/step, 3.30022 hours remaining, 211.777344 MB of memory in use. ENERGY: 5477000 633.2139 1888.9053 1779.7237 104.6602 -212766.9353 17767.2228 0.0000 0.0000 34570.0236 -156023.1859 299.2754 -190593.2094 -155930.9413 298.7756 -200.0384 -164.9724 561927.2163 -1.9534 -1.8815 PRESSURE: 5478000 -57.12 118.632 107.027 118.632 16.9132 -29.1127 107.027 -29.1114 -10.2066 GPRESSURE: 5478000 8.21962 128.907 96.9835 141.741 18.8451 -46.2784 112.715 -31.8031 6.57578 PRESSAVG: 5478000 -38.7104 2.27543 -8.985 2.27544 16.5544 -11.3431 -8.985 -11.3431 19.8203 GPRESSAVG: 5478000 -38.7089 2.72908 -8.41191 2.07548 16.351 -12.122 -9.35336 -10.6561 19.9681 TIMING: 5478000 CPU: 14406.9, 0.00260808/step Wall: 14406.9, 0.00260808/step, 3.27603 hours remaining, 211.777344 MB of memory in use. ENERGY: 5478000 673.4816 1938.4620 1844.0571 115.8259 -212886.6433 18200.6357 0.0000 0.0000 34501.2349 -155612.9461 298.6798 -190114.1810 -155514.1762 299.0464 -16.8044 11.2135 563509.6933 -0.7786 -0.7966 PRESSURE: 5479000 -128.285 161.402 -98.1458 161.402 -90.8629 -44.447 -98.1475 -44.4474 -148.459 GPRESSURE: 5479000 -81.966 163.11 -52.1711 124.161 -41.3477 -7.78827 -43.2654 -65.7794 -135.07 PRESSAVG: 5479000 8.37156 -7.53811 -23.0235 -7.5381 -10.4884 -1.79947 -23.0235 -1.79947 -15.9966 GPRESSAVG: 5479000 8.61096 -7.45702 -23.522 -7.51852 -10.7573 -1.27482 -22.7902 -2.35101 -16.1583 TIMING: 5479000 CPU: 14409.5, 0.00260276/step Wall: 14409.5, 0.00260276/step, 3.26863 hours remaining, 211.777344 MB of memory in use. ENERGY: 5479000 631.6021 1853.7410 1819.6052 102.8409 -212822.4824 18032.7286 0.0000 0.0000 34662.7134 -155719.2513 300.0778 -190381.9647 -155627.0395 299.7275 -122.5356 -86.1280 563043.4852 -6.0378 -6.1015 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5480000 WRITING COORDINATES TO RESTART FILE AT STEP 5480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5480000 -89.8351 -11.5401 -96.335 -11.5395 -87.7927 29.1282 -96.3331 29.1278 -135.932 GPRESSURE: 5480000 -80.0771 19.2431 -73.0298 0.870384 -54.1794 65.6309 -42.8505 2.0483 -82.373 PRESSAVG: 5480000 -4.51719 21.3035 -21.6933 21.3035 6.36605 25.4646 -21.6933 25.4646 -5.42452 GPRESSAVG: 5480000 -4.74329 21.5617 -21.867 21.0752 6.83229 24.709 -21.4806 26.1276 -5.50647 TIMING: 5480000 CPU: 14412.1, 0.0026245/step Wall: 14412.1, 0.0026245/step, 3.29521 hours remaining, 211.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5480000 638.9841 1939.4363 1816.6881 111.6008 -213107.7699 18156.2747 0.0000 0.0000 34679.2744 -155765.5114 300.2211 -190444.7858 -155673.8640 299.0454 -104.5200 -72.2098 562299.0253 -1.1919 -1.1392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5480000 LDB: ============= START OF LOAD BALANCING ============== 14416.3 LDB: ============== END OF LOAD BALANCING =============== 14416.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14416.3 LDB: ============= START OF LOAD BALANCING ============== 14416.6 LDB: Largest compute 5797 load 0.025812 is 21.4% of average load 0.120545 LDB: Average compute 0.001360 is 1.1% of average load 0.120545 LDB: TIME 14416.6 LOAD: AVG 0.120545 MAX 0.172869 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 14416.6 LOAD: AVG 0.120545 MAX 0.172869 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.652 MB LDB: TIME 14416.6 LOAD: AVG 0.120545 MAX 0.172869 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14416.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14416.6 PRESSURE: 5481000 -297.829 20.787 25.1323 20.7857 -257.024 9.25621 25.1316 9.25674 -291.35 GPRESSURE: 5481000 -212.931 99.0344 53.1434 17.066 -246.1 -26.7966 102.097 -6.84836 -290.757 PRESSAVG: 5481000 8.62275 4.68 2.22267 4.68002 12.1192 50.4898 2.22265 50.4899 -11.6518 GPRESSAVG: 5481000 8.8245 4.26728 2.47701 4.77383 11.8508 51.1004 1.92921 50.3283 -11.5997 TIMING: 5481000 CPU: 14414.8, 0.00262228/step Wall: 14414.8, 0.00262228/step, 3.29169 hours remaining, 210.246094 MB of memory in use. ENERGY: 5481000 640.6675 1900.1999 1826.2855 105.5229 -212520.1468 17682.2887 0.0000 0.0000 34696.0977 -155669.0847 300.3668 -190365.1824 -155571.0604 299.6248 -282.0672 -249.9295 561415.2309 3.0300 3.0252 PRESSURE: 5482000 -235.149 35.7987 -92.3275 35.7993 -59.1045 11.751 -92.3281 11.7511 -274.198 GPRESSURE: 5482000 -237.623 8.17938 -76.3821 -16.9912 10.0675 44.7154 -112.298 -24.4639 -241.967 PRESSAVG: 5482000 -3.33321 -18.0594 -10.2644 -18.0594 22.4099 18.5029 -10.2644 18.5029 -6.26857 GPRESSAVG: 5482000 -3.41471 -17.4711 -10.2559 -17.7526 22.7498 18.0396 -10.5558 18.4434 -6.43349 TIMING: 5482000 CPU: 14417.4, 0.00261306/step Wall: 14417.4, 0.00261306/step, 3.27939 hours remaining, 210.246094 MB of memory in use. ENERGY: 5482000 638.4395 1892.9658 1846.0598 115.8750 -212009.9704 17663.4713 0.0000 0.0000 34529.8733 -155323.2857 298.9278 -189853.1590 -155226.3542 299.9164 -189.4839 -156.5076 562078.6065 4.2694 4.3005 PRESSURE: 5483000 520.708 85.4732 70.9176 85.4744 101.398 -89.1007 70.9193 -89.0989 60.2413 GPRESSURE: 5483000 524.269 169.217 53.5288 95.5738 159.97 -112.84 91.341 -93.6213 101.147 PRESSAVG: 5483000 28.8473 -22.9876 2.89643 -22.9875 11.345 -6.73837 2.89645 -6.73836 -20.6469 GPRESSAVG: 5483000 28.7515 -23.1372 2.60114 -23.3087 11.2066 -6.50109 2.92544 -7.03145 -20.5671 TIMING: 5483000 CPU: 14420, 0.00260832/step Wall: 14420, 0.00260832/step, 3.27272 hours remaining, 210.246094 MB of memory in use. ENERGY: 5483000 618.7413 1912.4494 1834.4411 116.0627 -212943.4473 18305.2516 0.0000 0.0000 34361.6964 -155794.8048 297.4718 -190156.5012 -155698.1360 299.5354 227.4491 261.7953 560137.1874 6.5151 6.4636 PRESSURE: 5484000 -35.3853 175.413 107.566 175.413 -111.209 -25.8974 107.567 -25.899 -179.848 GPRESSURE: 5484000 -14.3782 147.247 177.665 207.18 -75.3504 86.1672 -23.5911 -34.5071 -137.873 PRESSAVG: 5484000 49.9661 20.4968 -2.71674 20.4968 -16.9644 0.721113 -2.71671 0.7211 -12.8297 GPRESSAVG: 5484000 50.4066 20.5035 -2.47327 20.3771 -16.9984 0.805996 -2.97527 1.08042 -13.1058 TIMING: 5484000 CPU: 14422.6, 0.00260056/step Wall: 14422.6, 0.00260056/step, 3.26226 hours remaining, 210.246094 MB of memory in use. ENERGY: 5484000 614.8149 1907.0176 1826.2533 92.4253 -212867.9683 17957.9391 0.0000 0.0000 34454.2324 -156015.2859 298.2729 -190469.5182 -155911.6557 298.9538 -108.8140 -75.8673 562078.2546 6.7240 6.7674 LDB: ============= START OF LOAD BALANCING ============== 14426.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14426.7 LDB: =============== DONE WITH MIGRATION ================ 14426.7 LDB: ============= START OF LOAD BALANCING ============== 14427 LDB: Largest compute 5797 load 0.026018 is 21.6% of average load 0.120315 LDB: Average compute 0.001360 is 1.1% of average load 0.120315 LDB: TIME 14427 LOAD: AVG 0.120315 MAX 0.170992 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 14427 LOAD: AVG 0.120315 MAX 0.170992 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: TIME 14427 LOAD: AVG 0.120315 MAX 0.170992 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: ============== END OF LOAD BALANCING =============== 14427 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14427 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5485000 WRITING COORDINATES TO RESTART FILE AT STEP 5485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5485000 127.759 -106.924 -141.588 -106.924 65.9413 -70.0835 -141.588 -70.0841 111.417 GPRESSURE: 5485000 167.819 -107.281 -60.5286 -154.463 71.4861 -137.389 -237.482 18.8534 176.594 PRESSAVG: 5485000 5.85428 -14.8183 -27.0161 -14.8183 -12.7022 -13.3738 -27.0161 -13.3738 13.3107 GPRESSAVG: 5485000 5.47502 -14.3129 -26.9961 -14.5627 -12.4177 -13.5604 -26.9509 -13.4628 13.5107 TIMING: 5485000 CPU: 14426.1, 0.00348541/step Wall: 14426.1, 0.00348541/step, 4.37129 hours remaining, 212.164062 MB of memory in use. ENERGY: 5485000 654.7765 1819.3697 1860.3093 115.1907 -213442.8018 18568.4020 0.0000 0.0000 34536.8598 -155887.8937 298.9882 -190424.7536 -155797.5768 298.6465 101.7057 138.6329 562694.9245 2.1543 2.1893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5485000 PRESSURE: 5486000 -156.796 10.4549 48.7188 10.4537 -77.4784 -120.178 48.7186 -120.178 -377.841 GPRESSURE: 5486000 -107.898 21.1167 24.1987 17.3631 -78.9358 -70.4695 -18.8276 -81.3843 -328.669 PRESSAVG: 5486000 -6.52299 -13.1386 -26.0382 -13.1386 7.593 -29.6148 -26.0382 -29.6148 -4.46861 GPRESSAVG: 5486000 -6.30892 -13.3074 -26.6557 -13.0185 7.57181 -29.3736 -25.5196 -29.7319 -4.67868 TIMING: 5486000 CPU: 14428.7, 0.00260816/step Wall: 14428.7, 0.00260816/step, 3.27034 hours remaining, 212.164062 MB of memory in use. ENERGY: 5486000 602.1348 1845.8777 1861.9778 102.8884 -212435.2405 17707.7295 0.0000 0.0000 34436.3028 -155878.3295 298.1177 -190314.6323 -155786.1380 298.9437 -204.0385 -171.8342 561829.6338 -1.1329 -1.1386 PRESSURE: 5487000 -208.253 13.344 158.917 13.3433 -196.253 191.907 158.917 191.907 -384.579 GPRESSURE: 5487000 -154.165 53.4792 169.527 -40.7865 -163.279 262.851 189.011 124.507 -368.218 PRESSAVG: 5487000 0.672879 -16.1715 -8.10513 -16.1715 -3.87506 -1.88548 -8.10515 -1.88549 8.52899 GPRESSAVG: 5487000 0.404237 -16.2753 -7.51234 -16.0572 -3.7609 -1.49147 -8.48528 -2.01662 9.06992 TIMING: 5487000 CPU: 14431.3, 0.00260995/step Wall: 14431.3, 0.00260995/step, 3.27186 hours remaining, 212.164062 MB of memory in use. ENERGY: 5487000 636.3749 1865.2368 1836.5497 114.6918 -212478.5618 17803.8706 0.0000 0.0000 34250.9512 -155970.8869 296.5131 -190221.8381 -155874.8435 298.7338 -263.0282 -228.5540 562123.0361 1.7756 1.9044 PRESSURE: 5488000 24.9162 19.9567 6.73369 19.9566 -64.8048 -27.3884 6.73413 -27.389 144.883 GPRESSURE: 5488000 69.0009 23.0316 10.0233 47.0171 3.38826 -73.6746 -40.8098 -76.327 124.559 PRESSAVG: 5488000 -15.3655 -0.584775 -1.37777 -0.584787 40.9892 1.60131 -1.37776 1.6013 -15.6097 GPRESSAVG: 5488000 -15.3849 -0.410879 -1.2296 -1.16645 40.7765 1.48757 -1.55238 2.14843 -15.7263 TIMING: 5488000 CPU: 14433.9, 0.00260979/step Wall: 14433.9, 0.00260979/step, 3.27093 hours remaining, 212.164062 MB of memory in use. ENERGY: 5488000 621.2755 1843.4534 1841.4038 100.9698 -213072.3220 18211.8049 0.0000 0.0000 34588.8289 -155864.5856 299.4381 -190453.4145 -155764.4054 298.8448 34.9980 65.6493 562286.9422 3.3380 3.2218 LDB: ============= START OF LOAD BALANCING ============== 14438.1 LDB: ============== END OF LOAD BALANCING =============== 14438.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14438.1 LDB: ============= START OF LOAD BALANCING ============== 14438.3 LDB: Largest compute 5797 load 0.025715 is 21.4% of average load 0.120405 LDB: Average compute 0.001356 is 1.1% of average load 0.120405 LDB: TIME 14438.3 LOAD: AVG 0.120405 MAX 0.173693 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 14438.3 LOAD: AVG 0.120405 MAX 0.173693 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 14438.3 LOAD: AVG 0.120405 MAX 0.173693 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14438.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14438.3 PRESSURE: 5489000 -26.6229 2.24308 96.8236 2.24349 -169.046 -108.379 96.8238 -108.38 -213.751 GPRESSURE: 5489000 -30.2413 -18.8927 57.6725 -15.5246 -90.4075 -80.6981 50.9356 -96.7735 -192.746 PRESSAVG: 5489000 -20.9642 2.15409 -8.60457 2.1541 20.8316 -16.7705 -8.60456 -16.7705 8.70374 GPRESSAVG: 5489000 -20.9675 1.60248 -8.52736 2.62606 20.7611 -17.2556 -8.6431 -16.4428 9.00048 TIMING: 5489000 CPU: 14436.5, 0.00261718/step Wall: 14436.5, 0.00261718/step, 3.27947 hours remaining, 213.906250 MB of memory in use. ENERGY: 5489000 609.7039 1894.4758 1835.7313 103.0966 -213437.0635 18178.6070 0.0000 0.0000 34540.7888 -156274.6600 299.0223 -190815.4488 -156180.0716 298.5819 -136.4734 -104.4649 562854.3050 2.8570 2.9313 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5490000 WRITING COORDINATES TO RESTART FILE AT STEP 5490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5490000 -15.9858 -16.0912 21.1354 -16.0905 -102.358 -50.6154 21.1352 -50.616 260.224 GPRESSURE: 5490000 46.8273 -38.8137 -39.8284 -44.5816 -66.5191 -14.803 19.9887 -70.6229 260.649 PRESSAVG: 5490000 7.42218 9.19154 -19.998 9.19157 -2.13856 -7.92888 -19.998 -7.92887 -2.09299 GPRESSAVG: 5490000 7.71748 9.54617 -19.7688 9.11312 -2.02935 -7.30637 -20.1028 -8.42091 -2.26762 TIMING: 5490000 CPU: 14439.1, 0.00262159/step Wall: 14439.1, 0.00262159/step, 3.28427 hours remaining, 214.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5490000 647.9358 1897.0971 1860.9801 122.8420 -213415.8517 18507.3537 0.0000 0.0000 34601.2201 -155778.4229 299.5454 -190379.6431 -155681.3007 298.3162 47.2932 80.3189 562499.0845 1.0635 1.1402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5490000 PRESSURE: 5491000 -164.355 -20.9165 -11.7266 -20.917 54.9903 58.1178 -11.7256 58.1183 175.025 GPRESSURE: 5491000 -119.956 -16.3203 85.7874 -131.321 86.2553 -5.82134 -109.262 185.177 200.097 PRESSAVG: 5491000 14.307 -11.0892 8.72741 -11.0892 10.6823 -0.312415 8.72744 -0.312393 -14.8894 GPRESSAVG: 5491000 14.356 -11.2649 8.55654 -10.8662 10.4738 -0.672175 8.99866 0.173222 -14.409 TIMING: 5491000 CPU: 14441.8, 0.00261278/step Wall: 14441.8, 0.00261278/step, 3.27251 hours remaining, 214.042969 MB of memory in use. ENERGY: 5491000 623.2876 1891.4968 1809.1962 106.1256 -212865.8263 18220.3748 0.0000 0.0000 34410.8533 -155804.4920 297.8974 -190215.3453 -155710.0278 299.1514 21.8867 55.4655 562222.4345 3.3666 3.4736 PRESSURE: 5492000 -214.718 74.1598 -24.5262 74.1612 -82.82 158.178 -24.5251 158.179 213.149 GPRESSURE: 5492000 -264.405 81.4192 -27.2693 63.296 52.7231 177.628 -6.43298 195.641 216.185 PRESSAVG: 5492000 -8.56245 21.2435 -18.1749 21.2434 8.90849 14.3813 -18.1749 14.3813 12.4446 GPRESSAVG: 5492000 -8.79156 21.1384 -18.3194 21.0735 9.33423 14.3954 -18.3402 13.6103 12.3112 TIMING: 5492000 CPU: 14444.4, 0.00261314/step Wall: 14444.4, 0.00261314/step, 3.27223 hours remaining, 214.042969 MB of memory in use. ENERGY: 5492000 625.9275 1908.9554 1862.1936 111.9747 -212725.8386 18142.5784 0.0000 0.0000 34443.9531 -155630.2558 298.1839 -190074.2090 -155538.3997 299.0008 -28.1298 1.5010 562716.9131 4.2636 4.2846 LDB: ============= START OF LOAD BALANCING ============== 14448.5 LDB: ============== END OF LOAD BALANCING =============== 14448.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14448.5 LDB: ============= START OF LOAD BALANCING ============== 14448.8 LDB: Largest compute 5797 load 0.025578 is 21.3% of average load 0.120364 LDB: Average compute 0.001356 is 1.1% of average load 0.120364 LDB: TIME 14448.8 LOAD: AVG 0.120364 MAX 0.171965 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 14448.8 LOAD: AVG 0.120364 MAX 0.171965 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 14448.8 LOAD: AVG 0.120364 MAX 0.171965 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14448.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14448.8 PRESSURE: 5493000 210.199 -48.6777 94.9101 -48.6767 348.045 98.1494 94.9101 98.1486 206.689 GPRESSURE: 5493000 245.416 5.45834 56.6561 -17.5303 416.83 118.923 121.153 24.2623 207.673 PRESSAVG: 5493000 -39.618 4.99153 -14.0489 4.99151 24.9287 -13.9648 -14.0489 -13.9648 5.55955 GPRESSAVG: 5493000 -39.272 5.56639 -14.1302 4.89661 24.624 -13.7516 -13.8918 -13.9726 5.44377 TIMING: 5493000 CPU: 14447, 0.0026221/step Wall: 14447, 0.0026221/step, 3.28272 hours remaining, 211.269531 MB of memory in use. ENERGY: 5493000 652.4597 1950.7873 1855.1889 111.0248 -213251.8887 18426.6014 0.0000 0.0000 34518.1884 -155737.6382 298.8266 -190255.8267 -155640.2941 298.9942 254.9777 289.9732 562225.0837 -3.0433 -3.0681 PRESSURE: 5494000 141.598 -18.2914 174.113 -18.2918 -194.846 -89.0272 174.113 -89.0277 -365.43 GPRESSURE: 5494000 134.668 6.19855 257.251 -16.5376 -114.553 2.06856 161.103 -106.488 -338.14 PRESSAVG: 5494000 -6.89997 -5.34495 -1.01454 -5.34496 -5.2475 -16.8594 -1.01455 -16.8594 -4.79641 GPRESSAVG: 5494000 -7.27229 -5.2842 -0.719931 -5.31596 -5.06207 -16.9564 -1.06231 -16.8466 -4.73914 TIMING: 5494000 CPU: 14449.6, 0.00260627/step Wall: 14449.6, 0.00260627/step, 3.26218 hours remaining, 211.269531 MB of memory in use. ENERGY: 5494000 659.4220 1841.0701 1840.0421 103.2874 -212544.2233 18023.6665 0.0000 0.0000 34625.1040 -155451.6312 299.7522 -190076.7353 -155364.5920 299.6529 -139.5597 -106.0080 562088.7026 -5.6480 -5.6912 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5495000 WRITING COORDINATES TO RESTART FILE AT STEP 5495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5495000 -92.4989 11.3574 80.471 11.358 -77.515 -4.99667 80.4709 -4.99397 219.395 GPRESSURE: 5495000 -33.2707 -34.4077 156.002 -4.44852 -16.4114 -17.1191 21.6319 7.962 181.19 PRESSAVG: 5495000 21.3144 -21.945 20.6484 -21.945 -37.5776 4.85606 20.6484 4.85604 21.3258 GPRESSAVG: 5495000 21.5534 -22.0873 20.5791 -22.3782 -37.8388 4.61944 20.5893 4.8798 21.2615 TIMING: 5495000 CPU: 14452.2, 0.00262202/step Wall: 14452.2, 0.00262202/step, 3.28117 hours remaining, 211.269531 MB of memory in use. ENERGY: 5495000 621.1602 1877.9323 1812.2412 107.3360 -212588.5311 18077.9559 0.0000 0.0000 34588.7177 -155503.1878 299.4372 -190091.9055 -155404.1966 300.2859 16.4604 43.8360 562418.3772 1.6875 1.6587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5495000 PRESSURE: 5496000 -212.016 99.0562 -140.915 99.0563 -11.2224 -71.309 -140.916 -71.3082 9.78814 GPRESSURE: 5496000 -119.829 69.2752 -123.191 112.225 -20.3776 -118.175 -140.359 -87.2637 21.113 PRESSAVG: 5496000 33.76 -17.5067 -6.81282 -17.5067 -27.3305 -30.4517 -6.81283 -30.4517 13.5994 GPRESSAVG: 5496000 33.8462 -17.2357 -6.68677 -17.0866 -27.3722 -30.0243 -6.89036 -30.8243 13.8191 TIMING: 5496000 CPU: 14454.8, 0.00260546/step Wall: 14454.8, 0.00260546/step, 3.25973 hours remaining, 211.269531 MB of memory in use. ENERGY: 5496000 675.4510 1878.6565 1815.2450 121.8518 -212723.4152 18046.0064 0.0000 0.0000 34612.2634 -155573.9411 299.6410 -190186.2045 -155478.1616 300.1856 -71.1499 -39.6978 563202.6725 6.6763 6.7644 LDB: ============= START OF LOAD BALANCING ============== 14459 LDB: ============== END OF LOAD BALANCING =============== 14459 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14459 LDB: ============= START OF LOAD BALANCING ============== 14459.2 LDB: Largest compute 5797 load 0.026619 is 22.1% of average load 0.120450 LDB: Average compute 0.001358 is 1.1% of average load 0.120450 LDB: TIME 14459.2 LOAD: AVG 0.12045 MAX 0.168771 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 14459.2 LOAD: AVG 0.12045 MAX 0.168771 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 14459.2 LOAD: AVG 0.12045 MAX 0.168771 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14459.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14459.2 PRESSURE: 5497000 -241.3 14.4742 -127.776 14.474 -434.718 122.346 -127.776 122.346 -221.128 GPRESSURE: 5497000 -243.182 -31.6939 -38.945 -4.39944 -396.294 134.695 -191.374 72.346 -154.56 PRESSAVG: 5497000 -2.71848 20.5568 -0.251289 20.5568 -33.1415 -6.47678 -0.251245 -6.47681 33.5031 GPRESSAVG: 5497000 -2.88849 20.3877 -0.382412 20.6654 -33.2088 -6.53608 -0.221087 -6.39691 33.454 TIMING: 5497000 CPU: 14457.4, 0.00261174/step Wall: 14457.4, 0.00261174/step, 3.26685 hours remaining, 212.300781 MB of memory in use. ENERGY: 5497000 677.9992 1919.9371 1857.2778 112.7228 -212173.4770 17750.0079 0.0000 0.0000 34607.6746 -155247.8577 299.6013 -189855.5323 -155155.7786 299.6315 -299.0487 -264.6788 563117.0570 -0.7856 -0.8811 PRESSURE: 5498000 62.1761 65.8678 -96.7694 65.8681 -195.971 36.1002 -96.7703 36.099 -113.238 GPRESSURE: 5498000 51.5585 -1.8721 -26.0683 117.794 -176.512 90.0262 -58.2011 19.6701 -20.3941 PRESSAVG: 5498000 2.84551 26.2692 21.3956 26.2692 -26.44 -8.26407 21.3956 -8.26401 15.055 GPRESSAVG: 5498000 2.89451 26.0228 21.5138 26.6788 -26.369 -8.28673 21.0019 -8.44791 14.987 TIMING: 5498000 CPU: 14460, 0.00259811/step Wall: 14460, 0.00259811/step, 3.24908 hours remaining, 212.445312 MB of memory in use. ENERGY: 5498000 642.4613 1896.3416 1826.8391 112.1387 -212284.6973 17865.3570 0.0000 0.0000 34508.2416 -155433.3180 298.7405 -189941.5595 -155331.5841 300.2120 -82.3444 -48.4494 562536.1708 -2.8465 -2.8292 PRESSURE: 5499000 -111.983 -128.193 -113.771 -128.192 7.73178 42.7564 -113.77 42.757 103.801 GPRESSURE: 5499000 -61.3765 -101.308 -150.953 -53.6615 17.5754 59.2471 -87.1301 13.991 142.05 PRESSAVG: 5499000 29.2006 17.9176 1.57597 17.9176 -47.6191 3.84644 1.57595 3.84647 1.86494 GPRESSAVG: 5499000 29.0047 18.0924 0.953484 18.1532 -47.2901 3.99845 2.05088 3.59727 1.78588 TIMING: 5499000 CPU: 14462.6, 0.00260402/step Wall: 14462.6, 0.00260402/step, 3.25575 hours remaining, 212.445312 MB of memory in use. ENERGY: 5499000 635.5469 1890.7047 1827.6853 100.0479 -212638.5202 18024.3185 0.0000 0.0000 34555.7043 -155604.5127 299.1514 -190160.2169 -155501.7173 300.2838 -0.1501 32.7497 560555.0696 -5.5179 -5.4998 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5500000 WRITING COORDINATES TO RESTART FILE AT STEP 5500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5500000 239.831 98.9036 3.50394 98.9042 -132.72 -53.5206 3.50405 -53.5212 -86.0732 GPRESSURE: 5500000 206.917 68.6904 38.8046 18.4753 -55.7215 25.1497 35.9732 -38.5083 -38.3157 PRESSAVG: 5500000 -11.0533 -0.0359316 -33.4561 -0.0359179 21.7695 5.77031 -33.4561 5.77036 -5.36188 GPRESSAVG: 5500000 -11.2031 -0.061184 -33.2898 -0.485369 21.5831 5.20832 -33.7533 6.15975 -5.11758 TIMING: 5500000 CPU: 14465.3, 0.00266328/step Wall: 14465.3, 0.00266328/step, 3.3291 hours remaining, 212.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5500000 651.9113 1909.0545 1841.4698 97.3905 -212752.6151 18066.5403 0.0000 0.0000 34658.2873 -155527.9614 300.0395 -190186.2487 -155436.1980 299.7471 7.0125 37.6266 562380.4722 1.7848 1.7541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500000 LDB: ============= START OF LOAD BALANCING ============== 14469.5 LDB: ============== END OF LOAD BALANCING =============== 14469.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14469.5 LDB: ============= START OF LOAD BALANCING ============== 14469.7 LDB: Largest compute 5797 load 0.026588 is 22.1% of average load 0.120375 LDB: Average compute 0.001361 is 1.1% of average load 0.120375 LDB: TIME 14469.7 LOAD: AVG 0.120375 MAX 0.170368 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 14469.7 LOAD: AVG 0.120375 MAX 0.170368 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 14469.7 LOAD: AVG 0.120375 MAX 0.170368 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14469.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14469.7 PRESSURE: 5501000 -84.3363 29.8094 81.4305 29.8093 397.265 -38.1075 81.4292 -38.1083 27.8649 GPRESSURE: 5501000 -55.3837 15.1021 115.104 1.9014 417.637 -11.8833 115.603 -41.7925 77.6894 PRESSAVG: 5501000 -22.5803 6.91068 -4.21564 6.91068 23.1727 -23.4757 -4.21564 -23.4757 0.64663 GPRESSAVG: 5501000 -22.4967 6.81774 -4.14622 6.93988 23.0313 -22.9944 -4.28701 -23.538 0.794241 TIMING: 5501000 CPU: 14467.9, 0.00262967/step Wall: 14467.9, 0.00262967/step, 3.28636 hours remaining, 212.156250 MB of memory in use. ENERGY: 5501000 678.6815 1930.4078 1844.2691 97.9745 -212997.5173 18427.3450 0.0000 0.0000 34879.8147 -155139.0247 301.9572 -190018.8394 -155049.2052 300.4499 113.5978 146.6476 561068.4378 0.4130 0.4429 PRESSURE: 5502000 -6.40304 40.9788 115.56 40.9784 3.4933 55.0325 115.561 55.0328 119.749 GPRESSURE: 5502000 33.9905 18.8997 69.0465 36.8366 61.4829 -4.17272 99.926 126.04 102.702 PRESSAVG: 5502000 -3.17348 0.425926 -16.3843 0.425908 41.3078 3.45528 -16.3843 3.45523 -30.953 GPRESSAVG: 5502000 -2.94743 0.497561 -16.6728 0.470018 41.2327 3.10836 -16.0971 3.24067 -31.1695 TIMING: 5502000 CPU: 14470.5, 0.0026116/step Wall: 14470.5, 0.0026116/step, 3.26305 hours remaining, 212.226562 MB of memory in use. ENERGY: 5502000 645.0520 1959.0890 1845.7514 109.9872 -212679.5808 18210.5218 0.0000 0.0000 34569.3918 -155339.7875 299.2699 -189909.1793 -155247.5330 300.5396 38.9466 66.0586 563266.5294 2.3938 2.3720 PRESSURE: 5503000 -15.7396 40.6043 -15.5822 40.6032 72.0209 41.8809 -15.5809 41.8811 -66.9636 GPRESSURE: 5503000 34.1276 28.7808 12.5075 109.089 105.057 143.527 -29.5289 -42.5368 -53.8579 PRESSAVG: 5503000 -3.44789 -3.41458 23.8171 -3.41458 10.3666 -1.46752 23.8171 -1.46758 -4.1819 GPRESSAVG: 5503000 -3.46719 -3.19088 24.2017 -2.93103 10.5545 -0.922107 23.4897 -1.92936 -4.45133 TIMING: 5503000 CPU: 14473.2, 0.00261777/step Wall: 14473.2, 0.00261777/step, 3.27003 hours remaining, 212.226562 MB of memory in use. ENERGY: 5503000 647.5919 1897.2485 1868.6119 110.1488 -212761.3735 18147.5262 0.0000 0.0000 34695.2084 -155395.0379 300.3591 -190090.2463 -155307.1003 300.4510 -3.5608 28.4424 562525.5673 0.9123 0.8786 PRESSURE: 5504000 55.8599 -52.3187 90.4107 -52.3182 -18.0104 -3.07425 90.41 -3.0739 -41.3843 GPRESSURE: 5504000 83.0167 -119.564 109.997 -53.8903 25.8973 59.065 97.8822 -26.3091 -17.3482 PRESSAVG: 5504000 15.9824 -20.3725 15.0047 -20.3725 6.10556 3.13141 15.0047 3.13141 -15.953 GPRESSAVG: 5504000 16.0076 -20.539 15.3394 -20.4046 5.94342 3.13262 15.0655 3.31706 -15.9045 TIMING: 5504000 CPU: 14475.8, 0.00260954/step Wall: 14475.8, 0.00260954/step, 3.25902 hours remaining, 212.226562 MB of memory in use. ENERGY: 5504000 630.5683 1855.4653 1842.2504 109.2923 -213045.7032 18172.4084 0.0000 0.0000 34775.7008 -155660.0176 301.0559 -190435.7185 -155564.7552 299.9488 -1.1783 30.5219 561962.9177 2.0450 2.0155 LDB: ============= START OF LOAD BALANCING ============== 14479.9 LDB: ============== END OF LOAD BALANCING =============== 14479.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14479.9 LDB: ============= START OF LOAD BALANCING ============== 14480.2 LDB: Largest compute 5797 load 0.025111 is 20.9% of average load 0.120433 LDB: Average compute 0.001359 is 1.1% of average load 0.120433 LDB: TIME 14480.2 LOAD: AVG 0.120433 MAX 0.170574 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.672 MB LDB: TIME 14480.2 LOAD: AVG 0.120433 MAX 0.170574 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: TIME 14480.2 LOAD: AVG 0.120433 MAX 0.170574 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: ============== END OF LOAD BALANCING =============== 14480.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14480.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5505000 WRITING COORDINATES TO RESTART FILE AT STEP 5505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5505000 -16.2423 34.7603 119.281 34.7595 -187.428 -64.4747 119.281 -64.4753 -21.801 GPRESSURE: 5505000 39.037 96.9646 56.8397 116.863 -171.964 140.183 117.4 -141.569 15.6492 PRESSAVG: 5505000 0.246271 -0.537256 -15.2521 -0.537255 17.5337 -10.1771 -15.2521 -10.1771 -7.38662 GPRESSAVG: 5505000 0.243236 -0.917585 -15.7506 -0.769017 17.419 -10.3474 -15.3014 -9.89911 -7.42869 TIMING: 5505000 CPU: 14478.4, 0.00265631/step Wall: 14478.4, 0.00265631/step, 3.3167 hours remaining, 213.054688 MB of memory in use. ENERGY: 5505000 642.5901 1988.4057 1836.4762 109.5165 -212808.4351 18004.0378 0.0000 0.0000 34617.9716 -155609.4372 299.6904 -190227.4088 -155517.6368 299.7833 -75.1569 -39.0925 563031.2730 3.4645 3.4112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5505000 PRESSURE: 5506000 260.256 -112.165 -46.5656 -112.164 189.78 41.3455 -46.5655 41.3451 74.22 GPRESSURE: 5506000 302.52 -60.3054 -52.4223 -84.9147 236.039 82.4462 -56.7544 -11.1652 84.2259 PRESSAVG: 5506000 4.63762 19.7739 43.565 19.7739 -8.49367 -1.78723 43.5651 -1.78713 -5.54212 GPRESSAVG: 5506000 4.85423 19.8263 43.6459 19.7274 -8.48405 -1.34243 43.5228 -2.31708 -5.8972 TIMING: 5506000 CPU: 14481, 0.00260839/step Wall: 14481, 0.00260839/step, 3.25614 hours remaining, 213.054688 MB of memory in use. ENERGY: 5506000 654.8109 1890.7695 1846.4598 117.3688 -213520.9961 18585.4247 0.0000 0.0000 34638.8458 -155787.3167 299.8711 -190426.1624 -155687.2403 299.6893 174.7517 207.5952 559744.5942 -3.1327 -3.1757 PRESSURE: 5507000 -140.758 -53.6281 -26.2964 -53.6272 159.261 -82.3136 -26.2969 -82.3128 -243.937 GPRESSURE: 5507000 -58.8412 -46.419 -37.4789 -77.0637 156.666 -66.5897 -55.7583 -20.5696 -217.472 PRESSAVG: 5507000 -23.5388 2.86694 -1.98136 2.86695 16.1178 -19.8731 -1.98136 -19.873 -6.7809 GPRESSAVG: 5507000 -23.6495 2.79359 -1.50659 3.2817 16.1914 -20.2041 -1.74074 -19.3575 -6.65721 TIMING: 5507000 CPU: 14483.6, 0.00261234/step Wall: 14483.6, 0.00261234/step, 3.26034 hours remaining, 213.054688 MB of memory in use. ENERGY: 5507000 662.9552 1831.7952 1858.0138 101.1884 -212863.0708 18097.1949 0.0000 0.0000 34627.9119 -155684.0115 299.7765 -190311.9234 -155578.0070 299.0476 -75.1446 -39.8825 563416.6429 -4.7340 -4.7051 PRESSURE: 5508000 68.9253 56.5286 51.7616 56.5279 -227.703 -100.803 51.7614 -100.802 -90.6314 GPRESSURE: 5508000 107.529 42.2911 133.328 37.7283 -187.794 -62.5136 102.629 -105.663 -69.9945 PRESSAVG: 5508000 -34.5598 -5.59695 -34.4282 -5.59696 12.9228 2.73248 -34.4282 2.73251 13.366 GPRESSAVG: 5508000 -34.3953 -5.49137 -34.621 -5.76401 13.0034 2.9102 -34.8417 2.45827 13.194 TIMING: 5508000 CPU: 14486.3, 0.00261753/step Wall: 14486.3, 0.00261753/step, 3.2661 hours remaining, 213.054688 MB of memory in use. ENERGY: 5508000 644.8984 1872.7742 1860.7784 104.8797 -212833.6674 17897.8086 0.0000 0.0000 34624.0957 -155828.4324 299.7435 -190452.5281 -155728.6351 299.3487 -83.1362 -50.0862 560192.6315 -2.7570 -2.7326 LDB: ============= START OF LOAD BALANCING ============== 14490.4 LDB: ============== END OF LOAD BALANCING =============== 14490.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14490.4 LDB: ============= START OF LOAD BALANCING ============== 14490.7 LDB: Largest compute 5797 load 0.024699 is 20.5% of average load 0.120370 LDB: Average compute 0.001362 is 1.1% of average load 0.120370 LDB: TIME 14490.7 LOAD: AVG 0.12037 MAX 0.169518 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.762 MB LDB: TIME 14490.7 LOAD: AVG 0.12037 MAX 0.169518 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.762 MB LDB: TIME 14490.7 LOAD: AVG 0.12037 MAX 0.169518 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14490.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14490.7 PRESSURE: 5509000 -85.09 -73.6216 -230.234 -73.6224 -98.0053 257.929 -230.235 257.93 -178.63 GPRESSURE: 5509000 -26.2248 -105.825 -209.086 -18.6658 -62.3509 286.49 -271.378 266.68 -196.322 PRESSAVG: 5509000 -5.50821 1.35759 17.0022 1.35758 9.16588 -1.91439 17.0022 -1.91445 -2.34948 GPRESSAVG: 5509000 -5.25383 1.28948 16.7994 1.54505 8.91867 -1.88483 17.212 -1.97747 -2.30661 TIMING: 5509000 CPU: 14488.9, 0.00262306/step Wall: 14488.9, 0.00262306/step, 3.27227 hours remaining, 210.785156 MB of memory in use. ENERGY: 5509000 657.1299 1904.2407 1819.4418 114.4060 -212610.5319 17773.2460 0.0000 0.0000 34657.5748 -155684.4927 300.0333 -190342.0675 -155589.4791 299.1771 -120.5752 -94.9660 561242.6886 0.4361 0.4527 PRESSURE: 5510000 138.81 -129.64 -99.6247 -129.641 -63.1419 3.73514 -99.625 3.73569 179.631 GPRESSURE: 5510000 179.534 -51.0937 -148.628 -98.3645 -48.3885 -71.4758 -128.287 67.5983 230.597 PRESSAVG: 5510000 -36.7794 -22.1837 7.16857 -22.1837 45.5845 30.3691 7.16857 30.3691 -8.60553 GPRESSAVG: 5510000 -37.0133 -22.4617 7.12788 -22.3183 45.7537 30.0849 6.99028 30.8179 -8.53512 TIMING: 5510000 CPU: 14491.5, 0.00261458/step Wall: 14491.5, 0.00261458/step, 3.26096 hours remaining, 210.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5510000 628.8078 1898.7131 1849.4263 107.1131 -213169.1553 18447.4070 0.0000 0.0000 34542.1707 -155695.5174 299.0342 -190237.6881 -155603.5850 298.9878 85.0997 120.5808 561995.8191 0.0665 0.0684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5510000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5510000 WRITING COORDINATES TO RESTART FILE AT STEP 5510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5511000 153.147 46.62 125.964 46.6201 96.0189 -82.7566 125.964 -82.7566 245.134 GPRESSURE: 5511000 167.222 17.8238 95.848 82.2146 152.831 -94.7281 57.126 -104.219 271.288 PRESSAVG: 5511000 3.12206 25.0403 -16.0347 25.0403 8.68833 -2.77875 -16.0347 -2.77872 -14.2739 GPRESSAVG: 5511000 3.0946 25.3062 -16.1828 24.8484 8.33255 -2.67154 -15.8045 -3.22832 -14.0018 TIMING: 5511000 CPU: 14494.5, 0.00298547/step Wall: 14494.5, 0.00298547/step, 3.72271 hours remaining, 210.988281 MB of memory in use. ENERGY: 5511000 653.6259 1908.1263 1831.6905 106.0978 -213530.1211 18484.1322 0.0000 0.0000 34505.8035 -156040.6449 298.7194 -190546.4485 -155946.4166 299.1498 164.7667 197.1136 560251.8956 -0.8212 -0.8582 PRESSURE: 5512000 5.92395 -75.6347 13.4413 -75.634 22.3534 -68.7317 13.4412 -68.7303 51.3279 GPRESSURE: 5512000 37.211 -105.841 93.674 -37.75 67.2421 -140.119 -26.1279 -52.3989 70.9138 PRESSAVG: 5512000 31.665 -0.840774 -16.5672 -0.840783 0.400439 -7.14121 -16.5672 -7.14122 -34.9501 GPRESSAVG: 5512000 31.6825 -0.687009 -16.2471 -0.711477 0.736667 -7.22231 -16.321 -6.93731 -35.0198 TIMING: 5512000 CPU: 14497.1, 0.00262019/step Wall: 14497.1, 0.00262019/step, 3.26651 hours remaining, 210.988281 MB of memory in use. ENERGY: 5512000 632.4615 1881.6673 1825.0720 101.1429 -213089.7945 18177.8721 0.0000 0.0000 34571.1440 -155900.4346 299.2851 -190471.5787 -155807.5229 297.9849 26.5351 58.4556 560963.0784 -0.9615 -0.8669 LDB: ============= START OF LOAD BALANCING ============== 14501.3 LDB: ============== END OF LOAD BALANCING =============== 14501.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14501.3 LDB: ============= START OF LOAD BALANCING ============== 14501.5 LDB: Largest compute 5797 load 0.023974 is 19.9% of average load 0.120380 LDB: Average compute 0.001356 is 1.1% of average load 0.120380 LDB: TIME 14501.5 LOAD: AVG 0.12038 MAX 0.168125 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.688 MB LDB: TIME 14501.5 LOAD: AVG 0.12038 MAX 0.168125 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: TIME 14501.5 LOAD: AVG 0.12038 MAX 0.168125 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: ============== END OF LOAD BALANCING =============== 14501.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14501.5 PRESSURE: 5513000 -255.78 22.4781 -156.936 22.4779 -21.8882 152.921 -156.935 152.921 -94.3858 GPRESSURE: 5513000 -184.273 2.42139 -200.533 5.22961 -74.045 163.157 -246.888 93.2489 -21.2838 PRESSAVG: 5513000 20.2644 -13.1858 -7.14898 -13.1858 -13.5275 37.0923 -7.14901 37.0923 5.53393 GPRESSAVG: 5513000 20.125 -13.4848 -7.07785 -13.4062 -13.5048 37.0354 -7.15672 37.2075 5.73353 TIMING: 5513000 CPU: 14499.7, 0.00263009/step Wall: 14499.7, 0.00263009/step, 3.27811 hours remaining, 211.042969 MB of memory in use. ENERGY: 5513000 666.8933 1891.5323 1841.2659 112.0405 -212748.3045 17984.2105 0.0000 0.0000 34480.5134 -155771.8485 298.5005 -190252.3619 -155689.9305 298.8917 -124.0182 -93.2005 561707.0491 4.0903 4.1179 PRESSURE: 5514000 -313.406 -8.19598 -71.8272 -8.19648 -269.05 53.8705 -71.8279 53.8713 -33.59 GPRESSURE: 5514000 -259.886 -13.2569 -30.0209 3.29987 -268.724 14.4886 -131.087 48.9042 5.49899 PRESSAVG: 5514000 -32.3321 -21.6731 -0.183108 -21.6731 19.5116 0.863579 -0.183113 0.8636 30.1564 GPRESSAVG: 5514000 -32.4345 -21.3927 -0.267167 -21.7772 19.4927 0.740695 -0.139709 0.625346 30.3314 TIMING: 5514000 CPU: 14502.4, 0.00261554/step Wall: 14502.4, 0.00261554/step, 3.25926 hours remaining, 211.503906 MB of memory in use. ENERGY: 5514000 653.6296 1941.6120 1842.2547 109.5895 -212667.5378 17994.6689 0.0000 0.0000 34552.8916 -155572.8914 299.1270 -190125.7830 -155475.9399 299.9540 -205.3487 -174.3703 563640.4910 5.7786 5.7965 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5515000 WRITING COORDINATES TO RESTART FILE AT STEP 5515000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5515000 58.254 75.2813 -100.206 75.2811 -222.083 -121.901 -100.206 -121.902 -172.546 GPRESSURE: 5515000 69.403 -1.39702 -136.061 201.692 -138.19 -72.0347 -111.152 -77.9024 -170.688 PRESSAVG: 5515000 6.29764 -1.38351 -13.5215 -1.38349 -22.799 -0.217449 -13.5215 -0.217432 13.664 GPRESSAVG: 5515000 6.3886 -1.78844 -13.5458 -0.955073 -22.6517 0.16486 -13.0728 -0.467381 13.4214 TIMING: 5515000 CPU: 14505.1, 0.0027115/step Wall: 14505.1, 0.0027115/step, 3.37808 hours remaining, 211.503906 MB of memory in use. ENERGY: 5515000 636.2477 1876.5602 1818.7925 106.8996 -212477.6914 17930.9311 0.0000 0.0000 34611.3526 -155496.9078 299.6331 -190108.2604 -155399.3693 299.9639 -112.1251 -79.8251 563070.3143 -0.9458 -0.9472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5515000 WRITING VELOCITIES TO RESTART FILE AT STEP 5515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5516000 -38.6678 -24.9047 -20.634 -24.906 155.992 -58.2782 -20.6343 -58.2777 157.816 GPRESSURE: 5516000 -2.9195 -49.2466 43.2541 11.449 181.875 8.21547 1.61883 -8.87268 188.861 PRESSAVG: 5516000 -6.90955 22.6845 5.88054 22.6845 27.3518 -9.74966 5.88054 -9.74963 -11.2559 GPRESSAVG: 5516000 -6.88681 22.772 5.44871 22.5531 27.2955 -10.1764 6.306 -9.22176 -11.2102 TIMING: 5516000 CPU: 14507.7, 0.00261937/step Wall: 14507.7, 0.00261937/step, 3.26257 hours remaining, 211.503906 MB of memory in use. ENERGY: 5516000 655.6489 1850.4195 1851.5478 109.8124 -212763.9473 18369.6673 0.0000 0.0000 34688.5647 -155238.2868 300.3016 -189926.8515 -155145.3587 300.0165 91.7132 122.6052 562140.0963 3.0621 3.0662 LDB: ============= START OF LOAD BALANCING ============== 14511.8 LDB: ============== END OF LOAD BALANCING =============== 14511.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14511.8 LDB: ============= START OF LOAD BALANCING ============== 14512.1 LDB: Largest compute 5797 load 0.025704 is 21.4% of average load 0.120251 LDB: Average compute 0.001361 is 1.1% of average load 0.120251 LDB: TIME 14512.1 LOAD: AVG 0.120251 MAX 0.171546 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.926 MB LDB: TIME 14512.1 LOAD: AVG 0.120251 MAX 0.171546 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: TIME 14512.1 LOAD: AVG 0.120251 MAX 0.171546 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14512.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14512.1 PRESSURE: 5517000 221.836 -37.5723 -227.218 -37.5708 173.884 -26.7939 -227.217 -26.7942 -169.31 GPRESSURE: 5517000 278.093 -20.6968 -248.61 24.5989 179.456 -87.6027 -163.233 27.0956 -139.661 PRESSAVG: 5517000 -24.7656 -4.48336 -4.69416 -4.48339 7.91343 41.2164 -4.69412 41.2164 -4.54485 GPRESSAVG: 5517000 -24.5348 -4.45013 -4.77867 -4.42407 7.94587 41.4466 -4.92293 40.7419 -4.61963 TIMING: 5517000 CPU: 14510.3, 0.00261596/step Wall: 14510.3, 0.00261596/step, 3.2576 hours remaining, 212.109375 MB of memory in use. ENERGY: 5517000 651.0606 1876.6836 1865.5324 112.4216 -212716.5995 18217.6738 0.0000 0.0000 34639.0396 -155354.1878 299.8728 -189993.2275 -155261.2315 300.5734 75.4699 105.9624 561128.9501 -7.1323 -7.0695 PRESSURE: 5518000 26.7641 -100.264 75.8872 -100.264 -97.5432 -30.1129 75.8872 -30.1125 297.511 GPRESSURE: 5518000 37.9314 -118.058 169.081 -8.99691 -44.5312 26.7953 23.1523 -87.3021 330.969 PRESSAVG: 5518000 20.4476 -1.30162 -34.8399 -1.30165 -9.97962 -5.53434 -34.8399 -5.53441 -5.76331 GPRESSAVG: 5518000 20.3469 -1.16048 -34.3173 -1.01406 -10.2152 -5.71006 -34.7277 -5.58552 -5.69101 TIMING: 5518000 CPU: 14512.9, 0.00260763/step Wall: 14512.9, 0.00260763/step, 3.2465 hours remaining, 212.308594 MB of memory in use. ENERGY: 5518000 614.0763 1905.4930 1845.4082 99.5775 -212998.3643 18403.9797 0.0000 0.0000 34643.2117 -155486.6178 299.9089 -190129.8295 -155392.4506 299.9364 75.5772 108.1232 562985.2231 1.5682 1.4802 PRESSURE: 5519000 -51.3124 -57.5423 -21.391 -57.5447 -173.569 1.91816 -21.3916 1.91959 29.4604 GPRESSURE: 5519000 -54.4566 -30.9084 -15.335 -62.7362 -149.871 -10.7702 -108.623 -31.3774 120.2 PRESSAVG: 5519000 -9.42949 1.01162 4.01078 1.01158 -7.85744 -4.13229 4.01084 -4.13232 19.1116 GPRESSAVG: 5519000 -9.5179 0.976089 3.76005 0.83248 -7.72594 -4.20129 4.18765 -3.82608 19.1757 TIMING: 5519000 CPU: 14515.5, 0.00260555/step Wall: 14515.5, 0.00260555/step, 3.24318 hours remaining, 212.308594 MB of memory in use. ENERGY: 5519000 653.6083 1936.6039 1841.0269 109.6890 -212829.3272 18158.0060 0.0000 0.0000 34574.7492 -155555.6437 299.3163 -190130.3930 -155464.0577 300.0239 -65.1404 -28.0425 563292.1993 0.6082 0.6440 PRESSURE: 5520000 -81.3431 83.9155 -75.045 83.9161 8.78717 -182.924 -75.0453 -182.923 -174.813 GPRESSURE: 5520000 -95.2107 74.1914 -19.8131 75.5321 -3.32278 -178.421 -123.965 -266.155 -68.4122 PRESSAVG: 5520000 -26.2241 8.94753 -0.704156 8.94756 6.8926 22.5163 -0.704198 22.5163 25.6736 GPRESSAVG: 5520000 -26.1973 9.03756 -0.593613 8.76612 6.71478 22.2798 -0.642896 22.4504 25.5774 TIMING: 5520000 CPU: 14518.1, 0.00261165/step Wall: 14518.1, 0.00261165/step, 3.25005 hours remaining, 212.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5520000 654.5505 1877.6555 1822.4900 107.3811 -212440.4192 18039.8082 0.0000 0.0000 34577.2589 -155361.2749 299.3380 -189938.5338 -155274.0183 299.9043 -82.4562 -55.6486 562742.4120 2.1140 2.0316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5520000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5520000 WRITING COORDINATES TO RESTART FILE AT STEP 5520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14522.3 LDB: ============== END OF LOAD BALANCING =============== 14522.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14522.3 LDB: ============= START OF LOAD BALANCING ============== 14522.6 LDB: Largest compute 5797 load 0.026442 is 22.0% of average load 0.120408 LDB: Average compute 0.001357 is 1.1% of average load 0.120408 LDB: TIME 14522.6 LOAD: AVG 0.120408 MAX 0.168943 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.109 MB LDB: TIME 14522.6 LOAD: AVG 0.120408 MAX 0.168943 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.109 MB LDB: TIME 14522.6 LOAD: AVG 0.120408 MAX 0.168943 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14522.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14522.6 PRESSURE: 5521000 -146.195 -40.2971 -74.0577 -40.296 93.2502 52.7404 -74.0572 52.7403 -191.721 GPRESSURE: 5521000 -126.494 -52.5761 -97.4293 4.3514 130.232 80.652 -70.7933 0.372848 -144.96 PRESSAVG: 5521000 -3.34953 1.30598 -12.3007 1.30601 0.564498 0.917448 -12.3007 0.917447 1.3852 GPRESSAVG: 5521000 -3.05786 1.50388 -11.9841 1.31174 0.441062 0.788902 -13.1862 0.952627 1.34487 TIMING: 5521000 CPU: 14520.8, 0.00266944/step Wall: 14520.8, 0.00266944/step, 3.32122 hours remaining, 210.554688 MB of memory in use. ENERGY: 5521000 634.7358 1874.1446 1857.7212 106.0395 -212765.8191 17979.6830 0.0000 0.0000 34739.4077 -155574.0874 300.7417 -190313.4951 -155471.8434 300.1718 -81.5554 -47.0738 560889.4809 -0.4666 -0.4240 PRESSURE: 5522000 59.3267 -15.4658 -299.775 -15.4657 -425.931 -10.8032 -299.775 -10.8014 -338.911 GPRESSURE: 5522000 115.741 -11.5716 -345.616 -20.4878 -417.091 71.1447 -330.432 -64.7763 -310.316 PRESSAVG: 5522000 2.36618 24.6065 -5.10029 24.6065 -8.13582 -3.22991 -5.10028 -3.22991 9.1158 GPRESSAVG: 5522000 2.4625 24.5464 -5.08825 24.6854 -8.33573 -2.66379 -4.75077 -3.02212 9.12643 TIMING: 5522000 CPU: 14523.4, 0.00261224/step Wall: 14523.4, 0.00261224/step, 3.24934 hours remaining, 210.554688 MB of memory in use. ENERGY: 5522000 651.4994 1899.4336 1830.4406 113.4875 -212258.9772 17834.7369 0.0000 0.0000 34613.7921 -155315.5871 299.6543 -189929.3792 -155231.9505 300.2662 -235.1718 -203.8888 563349.7028 1.1154 1.0844 PRESSURE: 5523000 -14.5975 -66.5091 -46.9328 -66.5084 -0.359629 -123.833 -46.9316 -123.833 207.747 GPRESSURE: 5523000 31.1336 -77.8408 -3.7843 -109.874 -4.05876 -46.5938 -114.027 -169.385 260.422 PRESSAVG: 5523000 24.3956 28.3989 -20.5193 28.3989 -32.1487 13.0519 -20.5193 13.052 -1.10425 GPRESSAVG: 5523000 24.2835 28.734 -20.6584 28.1625 -31.8354 12.7492 -20.4282 12.7937 -1.23314 TIMING: 5523000 CPU: 14526, 0.00261236/step Wall: 14526, 0.00261236/step, 3.24876 hours remaining, 210.554688 MB of memory in use. ENERGY: 5523000 650.6141 1906.7020 1852.1622 96.9892 -212848.6325 18369.1612 0.0000 0.0000 34678.8563 -155294.1473 300.2175 -189973.0036 -155188.5133 300.6922 64.2631 95.8324 562610.0419 -2.9524 -2.9283 PRESSURE: 5524000 -91.6683 -118.044 -116.669 -118.044 -136.277 63.3981 -116.669 63.3983 -45.3486 GPRESSURE: 5524000 -41.7317 -168.003 -93.0549 -92.6779 -106.022 201.379 -118.264 23.2248 -23.3279 PRESSAVG: 5524000 -4.86758 14.8237 -27.3788 14.8237 -5.62031 20.1859 -27.3788 20.1859 21.6316 GPRESSAVG: 5524000 -4.47361 14.9542 -27.1431 14.7165 -5.9275 20.0822 -27.3463 20.3807 21.5217 TIMING: 5524000 CPU: 14528.6, 0.00261294/step Wall: 14528.6, 0.00261294/step, 3.24875 hours remaining, 210.554688 MB of memory in use. ENERGY: 5524000 608.5422 1884.4456 1841.6740 97.4224 -212361.6047 17872.6654 0.0000 0.0000 34801.7934 -155255.0616 301.2818 -190056.8551 -155160.4828 300.8763 -91.0978 -57.0272 562728.5645 3.7146 3.7069 LDB: ============= START OF LOAD BALANCING ============== 14532.8 LDB: ============== END OF LOAD BALANCING =============== 14532.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14532.8 LDB: ============= START OF LOAD BALANCING ============== 14533.1 LDB: Largest compute 5798 load 0.024883 is 20.7% of average load 0.120334 LDB: Average compute 0.001358 is 1.1% of average load 0.120334 LDB: TIME 14533.1 LOAD: AVG 0.120334 MAX 0.172944 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 14533.1 LOAD: AVG 0.120334 MAX 0.172944 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 14533.1 LOAD: AVG 0.120334 MAX 0.172944 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: ============== END OF LOAD BALANCING =============== 14533.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14533.1 PRESSURE: 5525000 -149.388 237.758 191.56 237.757 -63.6245 20.064 191.56 20.0648 109.899 GPRESSURE: 5525000 -128.511 232.426 182.553 269.965 8.70225 102.463 203.254 46.4014 125.584 PRESSAVG: 5525000 -2.41617 15.1576 15.7493 15.1576 -26.1939 32.5165 15.7493 32.5165 9.99959 GPRESSAVG: 5525000 -2.72022 14.8706 15.5282 15.2703 -26.0904 32.6695 15.8835 32.2334 10.2577 TIMING: 5525000 CPU: 14531.3, 0.00263165/step Wall: 14531.3, 0.00263165/step, 3.27129 hours remaining, 212.667969 MB of memory in use. ENERGY: 5525000 651.8087 1896.6459 1825.8491 109.9665 -212753.0757 18246.5913 0.0000 0.0000 34838.6743 -155183.5400 301.6011 -190022.2143 -155076.9870 301.4188 -34.3713 1.9250 563612.7183 -6.2035 -6.1843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5525000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5525000 WRITING COORDINATES TO RESTART FILE AT STEP 5525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5526000 -176.21 36.2041 86.1788 36.2038 -264.951 -45.718 86.1803 -45.7162 -242.359 GPRESSURE: 5526000 -139.788 -25.1501 98.4722 71.9043 -278.175 24.7692 56.8923 -26.5115 -171.637 PRESSAVG: 5526000 19.9365 16.4387 -30.5404 16.4387 23.5582 36.1099 -30.5403 36.1099 -31.1485 GPRESSAVG: 5526000 20.1828 16.1701 -30.7436 16.2416 23.5139 35.7472 -30.5222 36.732 -31.509 TIMING: 5526000 CPU: 14533.9, 0.00262287/step Wall: 14533.9, 0.00262287/step, 3.25965 hours remaining, 212.808594 MB of memory in use. ENERGY: 5526000 653.4769 1878.3276 1853.1371 115.3772 -212541.5374 17997.9428 0.0000 0.0000 34854.4306 -155188.8452 301.7375 -190043.2758 -155086.7155 300.5286 -227.8399 -196.5333 563995.5923 4.1154 4.0626 PRESSURE: 5527000 -38.3436 -282.005 20.0717 -282.006 68.5684 -134.378 20.0718 -134.377 -60.0586 GPRESSURE: 5527000 -3.10968 -257.884 -7.8776 -200.27 76.917 -87.8443 -4.53852 -204.202 -1.29813 PRESSAVG: 5527000 10.0306 13.707 -28.0553 13.7071 -6.44022 -33.6322 -28.0553 -33.6323 -1.89931 GPRESSAVG: 5527000 9.7414 13.7472 -28.0151 13.9511 -6.1876 -33.4722 -28.1779 -34.3565 -1.68847 TIMING: 5527000 CPU: 14536.5, 0.00260817/step Wall: 14536.5, 0.00260817/step, 3.24065 hours remaining, 212.808594 MB of memory in use. ENERGY: 5527000 648.1421 1843.4878 1857.4763 110.3472 -212762.8827 18182.3549 0.0000 0.0000 34792.3928 -155328.6816 301.2004 -190121.0744 -155236.8710 300.5332 -9.9446 24.1697 562339.7068 0.5637 0.6218 PRESSURE: 5528000 -122.152 -0.34354 -61.5188 -0.343015 -141.305 59.9564 -61.518 59.9548 136.255 GPRESSURE: 5528000 -145.456 -78.6594 -143.812 26.8532 -83.6312 125.196 94.3685 53.2502 201.872 PRESSAVG: 5528000 7.54974 -12.5595 -7.80423 -12.5595 -9.15128 -28.952 -7.80425 -28.952 7.60853 GPRESSAVG: 5528000 7.72467 -12.9056 -8.02951 -12.2254 -9.0662 -29.4712 -7.41333 -28.4679 7.2581 TIMING: 5528000 CPU: 14539.1, 0.002606/step Wall: 14539.1, 0.002606/step, 3.23723 hours remaining, 212.808594 MB of memory in use. ENERGY: 5528000 618.0781 1916.0390 1830.1019 95.7199 -212750.2552 18030.4565 0.0000 0.0000 34516.7868 -155743.0730 298.8145 -190259.8597 -155654.9387 299.3450 -42.4006 -9.0718 562791.2975 2.0023 1.9722 LDB: ============= START OF LOAD BALANCING ============== 14543.2 LDB: ============== END OF LOAD BALANCING =============== 14543.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14543.3 LDB: ============= START OF LOAD BALANCING ============== 14543.5 LDB: Largest compute 5797 load 0.027273 is 22.6% of average load 0.120436 LDB: Average compute 0.001360 is 1.1% of average load 0.120436 LDB: TIME 14543.5 LOAD: AVG 0.120436 MAX 0.171914 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.695 MB LDB: TIME 14543.5 LOAD: AVG 0.120436 MAX 0.171914 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.695 MB LDB: TIME 14543.5 LOAD: AVG 0.120436 MAX 0.171914 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.695 MB LDB: ============== END OF LOAD BALANCING =============== 14543.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14543.5 PRESSURE: 5529000 -301.015 -116.555 -55.5986 -116.555 -421.741 -14.8819 -55.5987 -14.8806 -153.873 GPRESSURE: 5529000 -221.435 -108.509 -109.94 -47.7905 -440.324 25.6743 -74.2706 84.4785 -122.646 PRESSAVG: 5529000 -15.4411 -19.0285 -25.2293 -19.0286 14.8708 1.51373 -25.2293 1.51369 -9.96348 GPRESSAVG: 5529000 -15.1451 -18.5944 -25.2267 -19.7677 14.5169 1.94975 -25.4003 1.42907 -9.90695 TIMING: 5529000 CPU: 14541.7, 0.00262426/step Wall: 14541.7, 0.00262426/step, 3.25919 hours remaining, 211.386719 MB of memory in use. ENERGY: 5529000 648.8655 1904.3638 1814.0137 93.7893 -212849.0091 17860.5731 0.0000 0.0000 34619.0292 -155908.3746 299.6996 -190527.4038 -155814.3732 298.7499 -292.2097 -261.4684 562393.2224 -3.5112 -3.5117 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5530000 WRITING COORDINATES TO RESTART FILE AT STEP 5530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5530000 74.2386 7.42587 -79.5089 7.4257 54.4273 -46.7907 -79.5073 -46.7915 -145.641 GPRESSURE: 5530000 58.7073 30.2062 -65.6265 -19.9965 93.3023 -55.5257 -91.2708 -14.6012 -75.8096 PRESSAVG: 5530000 -6.74516 12.312 -3.63519 12.312 56.4652 22.6372 -3.63521 22.6372 -48.5644 GPRESSAVG: 5530000 -7.17789 12.7794 -3.44147 12.2144 56.7083 22.7849 -4.06313 22.4532 -48.4459 TIMING: 5530000 CPU: 14544.4, 0.00266901/step Wall: 14544.4, 0.00266901/step, 3.31402 hours remaining, 211.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5530000 657.6043 1952.5561 1846.8077 110.6647 -213386.2997 18231.3705 0.0000 0.0000 34773.6981 -155813.5983 301.0386 -190587.2964 -155720.1894 299.3105 -5.6584 25.4000 560825.6288 0.3852 0.3615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5530000 PRESSURE: 5531000 -97.0936 -159.459 12.9097 -159.46 123.127 186.612 12.9095 186.611 -108.739 GPRESSURE: 5531000 -50.7914 -130.667 104.572 -145.26 121.097 245.298 -100.347 153.099 -44.8738 PRESSAVG: 5531000 -44.0981 -21.8419 6.49429 -21.8419 45.9889 -11.2259 6.49429 -11.2259 -15.441 GPRESSAVG: 5531000 -43.9587 -22.6807 6.77908 -21.5445 46.1216 -11.0099 6.69699 -11.1793 -15.6692 TIMING: 5531000 CPU: 14547, 0.00261362/step Wall: 14547, 0.00261362/step, 3.24452 hours remaining, 211.589844 MB of memory in use. ENERGY: 5531000 649.3261 1881.9539 1883.8521 111.2771 -212661.3643 18171.4236 0.0000 0.0000 34526.9603 -155436.5712 298.9025 -189963.5316 -155345.5207 299.7799 -27.5684 8.4773 563500.5217 -4.5167 -4.5021 PRESSURE: 5532000 226.132 -75.1245 -154.556 -75.1236 -132.182 6.79065 -154.555 6.79059 -65.6885 GPRESSURE: 5532000 307.954 -38.5606 -169.654 -50.0365 -143.684 71.4136 -144.476 35.561 -37.1409 PRESSAVG: 5532000 3.88826 -19.9512 3.92807 -19.9512 -9.81539 14.2943 3.92811 14.2943 4.30026 GPRESSAVG: 5532000 3.62631 -19.8426 3.87422 -20.2629 -9.66234 14.4926 3.67718 14.4272 4.29177 TIMING: 5532000 CPU: 14549.6, 0.00261421/step Wall: 14549.6, 0.00261421/step, 3.24452 hours remaining, 211.589844 MB of memory in use. ENERGY: 5532000 622.9620 1875.9020 1856.1005 109.1954 -212946.6723 18163.0967 0.0000 0.0000 34879.9812 -155439.4345 301.9587 -190319.4157 -155342.1723 300.1967 9.4203 42.3761 560240.6565 -0.5423 -0.5814 LDB: ============= START OF LOAD BALANCING ============== 14553.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14553.8 LDB: =============== DONE WITH MIGRATION ================ 14553.8 LDB: ============= START OF LOAD BALANCING ============== 14554 LDB: Largest compute 5797 load 0.026218 is 21.8% of average load 0.120410 LDB: Average compute 0.001355 is 1.1% of average load 0.120410 LDB: TIME 14554 LOAD: AVG 0.12041 MAX 0.171352 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.086 MB LDB: TIME 14554 LOAD: AVG 0.12041 MAX 0.171352 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: TIME 14554 LOAD: AVG 0.12041 MAX 0.171352 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: ============== END OF LOAD BALANCING =============== 14554 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14554 PRESSURE: 5533000 -162.719 27.4431 87.8808 27.4437 -107.502 85.8257 87.8804 85.826 -68.4493 GPRESSURE: 5533000 -162.1 -55.2456 102.372 -71.3024 -22.7574 99.4494 52.7574 63.5709 -55.9887 PRESSAVG: 5533000 27.3679 -34.4898 11.8438 -34.4898 -21.8691 2.89662 11.8438 2.89661 5.17905 GPRESSAVG: 5533000 27.4734 -34.7376 11.8937 -34.006 -21.9565 2.58885 11.9319 2.83036 5.18718 TIMING: 5533000 CPU: 14552.3, 0.00262705/step Wall: 14552.3, 0.00262705/step, 3.25973 hours remaining, 213.429688 MB of memory in use. ENERGY: 5533000 627.0640 1905.8620 1835.9874 114.9528 -212372.1145 17977.1849 0.0000 0.0000 34683.5276 -155227.5360 300.2580 -189911.0635 -155130.9669 300.4288 -112.8901 -80.2820 563499.6146 3.5593 3.5681 PRESSURE: 5534000 -208.365 -54.5461 -18.7288 -54.5459 -137.215 59.4566 -18.7285 59.4569 -13.4283 GPRESSURE: 5534000 -198.503 -4.34327 -30.8261 -50.4209 -116.495 0.91488 45.4971 80.4515 58.4498 PRESSAVG: 5534000 -37.9424 -12.4369 -6.83288 -12.437 29.4468 -5.16849 -6.83291 -5.1685 0.127675 GPRESSAVG: 5534000 -37.9096 -11.6496 -7.23092 -12.533 29.3951 -5.55153 -6.56634 -5.09755 0.391102 TIMING: 5534000 CPU: 14554.9, 0.00260972/step Wall: 14554.9, 0.00260972/step, 3.23751 hours remaining, 213.632812 MB of memory in use. ENERGY: 5534000 650.5477 1894.9895 1820.0276 95.7416 -212887.7338 18031.4982 0.0000 0.0000 34606.9638 -155787.9656 299.5951 -190394.9293 -155690.8554 299.4741 -119.6695 -85.5161 561390.2168 -2.7893 -2.7078 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5535000 WRITING COORDINATES TO RESTART FILE AT STEP 5535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5535000 258.19 -8.17024 -35.9533 -8.16983 164.963 -116.939 -35.9535 -116.94 12.9856 GPRESSURE: 5535000 271.286 -10.3524 -33.3705 -56.906 243.139 -98.9153 -15.244 -145.665 -12.3073 PRESSAVG: 5535000 -9.76287 14.0126 18.4019 14.0126 28.4481 3.84086 18.4019 3.84089 -23.6455 GPRESSAVG: 5535000 -9.75854 13.6357 18.5791 13.6398 28.6248 4.07554 18.5542 3.63147 -24.017 TIMING: 5535000 CPU: 14557.5, 0.00265517/step Wall: 14557.5, 0.00265517/step, 3.29314 hours remaining, 213.632812 MB of memory in use. ENERGY: 5535000 666.3583 1855.0786 1840.5738 108.8043 -212814.6713 18199.2334 0.0000 0.0000 34627.6833 -155516.9395 299.7745 -190144.6228 -155425.5109 300.0574 145.3796 167.3726 562878.0856 -1.6534 -1.7169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5535000 PRESSURE: 5536000 -110.865 -2.11354 60.1596 -2.11261 -130.174 37.5182 60.1591 37.5194 231.553 GPRESSURE: 5536000 -147.566 -47.196 62.5498 -109.276 -89.6643 -2.1852 119.021 18.369 317.179 PRESSAVG: 5536000 22.9268 -8.91806 19.8701 -8.91805 5.00389 3.07517 19.8701 3.0752 -18.1875 GPRESSAVG: 5536000 22.7804 -9.00917 19.8066 -8.57378 4.98353 3.08113 19.635 2.59254 -18.1306 TIMING: 5536000 CPU: 14560.1, 0.00261186/step Wall: 14560.1, 0.00261186/step, 3.2387 hours remaining, 213.632812 MB of memory in use. ENERGY: 5536000 660.6736 1845.1582 1834.8356 102.6121 -212622.1082 18222.4343 0.0000 0.0000 34450.6234 -155505.7710 298.2417 -189956.3944 -155410.4613 299.9417 -3.1621 26.6497 562374.4552 3.2477 3.2111 LDB: ============= START OF LOAD BALANCING ============== 14564.3 LDB: ============== END OF LOAD BALANCING =============== 14564.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14564.3 LDB: ============= START OF LOAD BALANCING ============== 14564.5 LDB: Largest compute 5797 load 0.026787 is 22.3% of average load 0.120273 LDB: Average compute 0.001354 is 1.1% of average load 0.120273 LDB: TIME 14564.5 LOAD: AVG 0.120273 MAX 0.170389 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 14564.5 LOAD: AVG 0.120273 MAX 0.170389 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 14564.5 LOAD: AVG 0.120273 MAX 0.170389 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 14564.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14564.5 PRESSURE: 5537000 -113.197 -45.362 40.7256 -45.3619 155.617 19.5998 40.7267 19.6022 -97.411 GPRESSURE: 5537000 -82.3528 -100.271 7.77249 44.8346 162.199 71.3512 36.1997 106.335 -40.6128 PRESSAVG: 5537000 -3.80671 10.6381 13.8111 10.6381 16.6923 -12.0401 13.8111 -12.04 -4.88603 GPRESSAVG: 5537000 -3.58769 10.6373 13.9449 10.5374 16.9225 -11.9952 13.807 -11.7495 -5.04609 TIMING: 5537000 CPU: 14562.7, 0.00261916/step Wall: 14562.7, 0.00261916/step, 3.24704 hours remaining, 211.757812 MB of memory in use. ENERGY: 5537000 608.2694 1887.1871 1869.3189 104.7832 -212796.8837 18259.3998 0.0000 0.0000 34754.5253 -155313.4000 300.8726 -190067.9253 -155226.1343 300.5110 -18.3305 13.0777 564220.5672 2.6665 2.7629 PRESSURE: 5538000 167.228 51.3727 38.482 51.373 6.04652 58.5246 38.4814 58.5251 63.1074 GPRESSURE: 5538000 163.634 84.0762 117.305 107.613 91.8178 68.0348 -31.2638 48.7152 89.5671 PRESSAVG: 5538000 -6.71077 5.38996 3.62672 5.38998 -4.0281 33.0428 3.6267 33.0428 8.79139 GPRESSAVG: 5538000 -6.81097 5.36256 3.6012 5.1538 -3.85444 33.4672 3.76582 33.1408 8.74463 TIMING: 5538000 CPU: 14565.4, 0.0026163/step Wall: 14565.4, 0.0026163/step, 3.24276 hours remaining, 211.757812 MB of memory in use. ENERGY: 5538000 692.4318 1873.1738 1826.4848 104.1092 -212870.2050 18322.9899 0.0000 0.0000 34828.6867 -155222.3288 301.5146 -190051.0155 -155130.4266 300.7606 78.7940 115.0063 562641.3291 -0.6492 -0.6403 PRESSURE: 5539000 31.52 -75.8063 118.262 -75.8066 330.278 112.131 118.262 112.13 307.769 GPRESSURE: 5539000 98.0045 -0.551057 89.2611 -103.797 381.535 30.0807 180.43 157.221 294.081 PRESSAVG: 5539000 -7.69114 56.4606 29.0832 56.4606 16.3182 14.8864 29.0831 14.8864 -1.90112 GPRESSAVG: 5539000 -7.78574 57.3838 29.1809 56.426 16.3627 14.4311 29.1943 15.1973 -1.83766 TIMING: 5539000 CPU: 14568, 0.00260786/step Wall: 14568, 0.00260786/step, 3.23157 hours remaining, 211.757812 MB of memory in use. ENERGY: 5539000 628.0066 1886.4517 1861.6779 108.0087 -213164.5074 18478.5927 0.0000 0.0000 34772.0061 -155429.7638 301.0239 -190201.7699 -155333.1761 299.9757 223.1891 257.8735 562964.3314 2.2420 2.2464 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5540000 WRITING COORDINATES TO RESTART FILE AT STEP 5540000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5540000 -118.815 -84.2218 -20.3642 -84.2214 -101.137 55.7719 -20.3635 55.7731 -38.8844 GPRESSURE: 5540000 -24.5258 -55.3167 19.0024 -26.9698 -100.819 101.857 -27.0955 60.1625 -31.8224 PRESSAVG: 5540000 -4.27261 21.2412 16.6839 21.2412 19.1165 17.6924 16.6839 17.6924 -9.56481 GPRESSAVG: 5540000 -4.16008 21.1306 16.5711 21.1345 18.9876 17.9064 16.4418 17.6004 -9.42871 TIMING: 5540000 CPU: 14570.6, 0.00262154/step Wall: 14570.6, 0.00262154/step, 3.24779 hours remaining, 211.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5540000 633.6811 1939.8865 1852.7265 103.8916 -212611.9989 18050.7445 0.0000 0.0000 34645.7613 -155385.3074 299.9310 -190031.0687 -155292.8885 300.4665 -86.2790 -52.3889 562544.0328 1.7597 1.7996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5540000 WRITING VELOCITIES TO RESTART FILE AT STEP 5540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14574.7 LDB: ============== END OF LOAD BALANCING =============== 14574.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14574.7 LDB: ============= START OF LOAD BALANCING ============== 14575 LDB: Largest compute 5797 load 0.025263 is 21.0% of average load 0.120359 LDB: Average compute 0.001356 is 1.1% of average load 0.120359 LDB: TIME 14575 LOAD: AVG 0.120359 MAX 0.171225 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.25 MB LDB: TIME 14575 LOAD: AVG 0.120359 MAX 0.171225 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: TIME 14575 LOAD: AVG 0.120359 MAX 0.171225 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14575 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14575 PRESSURE: 5541000 -23.6515 -56.614 -78.7754 -56.6148 23.6231 102.444 -78.7752 102.444 96.1007 GPRESSURE: 5541000 27.103 -67.8667 -46.8103 -6.11313 50.9812 -14.4046 -150.187 57.3599 121.963 PRESSAVG: 5541000 -13.6984 -15.4525 -3.67784 -15.4525 -25.1919 22.8787 -3.67784 22.8787 18.0351 GPRESSAVG: 5541000 -13.553 -15.5156 -3.28659 -15.3398 -25.4172 22.5242 -3.94248 23.4296 18.1726 TIMING: 5541000 CPU: 14573.2, 0.00262088/step Wall: 14573.2, 0.00262088/step, 3.24625 hours remaining, 210.816406 MB of memory in use. ENERGY: 5541000 628.0639 1963.8602 1856.2714 108.3369 -212738.5639 17939.1673 0.0000 0.0000 34960.7356 -155282.1287 302.6578 -190242.8643 -155189.3392 300.1088 32.0241 66.6823 562329.5625 -6.9517 -6.9325 PRESSURE: 5542000 184.326 -99.5598 130.304 -99.5604 -88.1488 95.0799 130.305 95.0807 35.5739 GPRESSURE: 5542000 245.484 -104.626 147.867 -120.393 -22.4933 29.6909 71.3831 94.8145 10.5166 PRESSAVG: 5542000 -33.1386 -23.7347 23.5277 -23.7347 -3.97368 2.06547 23.5277 2.06548 43.3394 GPRESSAVG: 5542000 -33.3941 -23.9369 22.9351 -23.2885 -3.92034 1.88608 23.9251 1.98874 43.5685 TIMING: 5542000 CPU: 14575.8, 0.00260967/step Wall: 14575.8, 0.00260967/step, 3.23165 hours remaining, 210.816406 MB of memory in use. ENERGY: 5542000 602.8443 1920.0942 1826.3527 100.0746 -212609.7219 18198.6570 0.0000 0.0000 34638.6098 -155323.0892 299.8691 -189961.6991 -155222.5298 300.2804 43.9169 77.8358 563003.5352 2.0757 2.0847 PRESSURE: 5543000 72.2052 -10.7058 -18.1107 -10.7063 -213.362 146.41 -18.1105 146.41 22.5352 GPRESSURE: 5543000 93.7364 -76.7942 -7.05353 -21.6173 -222.168 101.984 -31.4256 187.459 108.341 PRESSAVG: 5543000 -2.08449 -8.12409 10.0907 -8.12411 17.9774 13.3271 10.0907 13.3271 -20.8215 GPRESSAVG: 5543000 -2.15806 -8.48377 10.2613 -7.95166 18.0714 14.1009 9.8308 12.6422 -20.7624 TIMING: 5543000 CPU: 14578.4, 0.00260707/step Wall: 14578.4, 0.00260707/step, 3.2277 hours remaining, 210.816406 MB of memory in use. ENERGY: 5543000 617.0267 1842.5719 1839.0795 96.5257 -212596.5407 17884.2258 0.0000 0.0000 34797.1213 -155519.9897 301.2414 -190317.1110 -155419.3666 300.1415 -39.5407 -6.6967 561545.9167 -1.6429 -1.6163 PRESSURE: 5544000 -74.6352 70.0012 -137.964 70.0024 -154.069 96.5162 -137.965 96.5158 33.4581 GPRESSURE: 5544000 -61.5286 27.5433 -172.4 60.044 -135.526 64.6167 -99.8696 -13.4924 85.1921 PRESSAVG: 5544000 -3.8805 -3.72877 30.957 -3.72881 21.6948 -8.63871 30.957 -8.63871 0.349747 GPRESSAVG: 5544000 -3.87431 -3.16163 30.7594 -4.26003 21.8203 -9.34021 31.3259 -8.24452 0.0111686 TIMING: 5544000 CPU: 14581, 0.00260541/step Wall: 14581, 0.00260541/step, 3.22492 hours remaining, 210.816406 MB of memory in use. ENERGY: 5544000 626.6795 1872.3013 1862.1351 108.7222 -212446.2483 18140.7483 0.0000 0.0000 34562.5129 -155273.1490 299.2103 -189835.6619 -155185.2620 300.2006 -65.0821 -37.2875 564182.4773 6.0547 5.9857 LDB: ============= START OF LOAD BALANCING ============== 14585.2 LDB: ============== END OF LOAD BALANCING =============== 14585.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14585.2 LDB: ============= START OF LOAD BALANCING ============== 14585.4 LDB: Largest compute 5797 load 0.027132 is 22.5% of average load 0.120354 LDB: Average compute 0.001357 is 1.1% of average load 0.120354 LDB: TIME 14585.4 LOAD: AVG 0.120354 MAX 0.170353 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.75 MB LDB: TIME 14585.4 LOAD: AVG 0.120354 MAX 0.170353 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: TIME 14585.5 LOAD: AVG 0.120354 MAX 0.170353 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: ============== END OF LOAD BALANCING =============== 14585.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14585.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5545000 WRITING COORDINATES TO RESTART FILE AT STEP 5545000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5545000 183.388 15.5448 53.7297 15.5447 -12.3911 -52.6571 53.73 -52.6586 -131.271 GPRESSURE: 5545000 212.478 36.5523 46.3974 33.3427 74.5598 -52.6445 20.1552 -48.792 -145.814 PRESSAVG: 5545000 -12.7136 -4.07886 8.75743 -4.07886 12.6034 -6.05063 8.75741 -6.05058 -1.24278 GPRESSAVG: 5545000 -12.634 -4.12467 8.90909 -3.78922 12.4809 -6.29528 8.42574 -6.11575 -1.37277 TIMING: 5545000 CPU: 14583.7, 0.00268727/step Wall: 14583.7, 0.00268727/step, 3.3255 hours remaining, 210.882812 MB of memory in use. ENERGY: 5545000 647.0421 1854.3247 1854.2545 107.3753 -212551.9809 18018.9873 0.0000 0.0000 34745.0532 -155324.9438 300.7906 -190069.9969 -155236.2022 300.1732 13.2420 47.0747 562777.6777 -0.4510 -0.5086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5545000 WRITING VELOCITIES TO RESTART FILE AT STEP 5545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5546000 -173.213 38.1721 -40.5962 38.172 -143.705 -144.913 -40.5972 -144.915 120.19 GPRESSURE: 5546000 -152.68 20.6879 -17.0063 24.7448 -92.2672 -135.748 -106.06 -159.653 134.827 PRESSAVG: 5546000 -11.5716 -3.94252 22.0849 -3.94251 -10.7936 24.2172 22.0849 24.2172 30.0741 GPRESSAVG: 5546000 -11.4061 -3.58645 22.0504 -4.1388 -10.5323 24.0074 22.3209 24.333 30.0602 TIMING: 5546000 CPU: 14586.3, 0.00260728/step Wall: 14586.3, 0.00260728/step, 3.22578 hours remaining, 210.882812 MB of memory in use. ENERGY: 5546000 604.7803 1877.0056 1835.2295 96.9609 -212641.7069 18073.1975 0.0000 0.0000 34485.1892 -155669.3439 298.5409 -190154.5331 -155573.6351 299.9813 -65.5761 -36.7069 564097.4742 2.5696 2.7073 PRESSURE: 5547000 171.588 -64.8477 -36.5965 -64.8471 308.51 -15.1429 -36.5961 -15.142 8.16801 GPRESSURE: 5547000 205.906 -107.02 -139.976 -25.1249 319.999 -73.5856 22.8208 -14.1069 47.4741 PRESSAVG: 5547000 -3.97453 33.755 5.65258 33.7549 -20.7657 5.47613 5.65259 5.47617 36.7841 GPRESSAVG: 5547000 -3.70639 33.3118 5.68783 33.7971 -21.1151 5.87323 5.71554 5.08546 36.7494 TIMING: 5547000 CPU: 14588.9, 0.0026014/step Wall: 14588.9, 0.0026014/step, 3.21779 hours remaining, 210.882812 MB of memory in use. ENERGY: 5547000 654.4191 1810.0146 1873.5167 91.9732 -213481.3742 18456.2492 0.0000 0.0000 34644.3467 -155950.8548 299.9188 -190595.2014 -155857.9876 299.0315 162.7555 191.1266 561804.0612 4.0146 3.9760 PRESSURE: 5548000 -208.595 80.4627 14.2885 80.4629 112.988 -153.803 14.2896 -153.805 -13.3961 GPRESSURE: 5548000 -205.869 78.4414 15.0866 63.5967 152.13 -86.981 -61.2079 -220.373 43.0913 PRESSAVG: 5548000 -20.7715 37.01 2.63354 37.01 32.0266 -18.0719 2.63354 -18.0719 -5.3493 GPRESSAVG: 5548000 -20.7314 37.1168 2.73338 37.2146 32.0007 -18.2674 2.36482 -17.4883 -5.52713 TIMING: 5548000 CPU: 14591.5, 0.00259643/step Wall: 14591.5, 0.00259643/step, 3.21092 hours remaining, 210.882812 MB of memory in use. ENERGY: 5548000 617.7764 1860.4981 1858.7580 113.5965 -212523.0986 17913.9662 0.0000 0.0000 34632.0021 -155526.5013 299.8119 -190158.5034 -155429.5854 299.7074 -36.3343 -3.5492 562002.5641 1.9686 1.9141 LDB: ============= START OF LOAD BALANCING ============== 14595.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14595.7 LDB: =============== DONE WITH MIGRATION ================ 14595.7 LDB: ============= START OF LOAD BALANCING ============== 14595.9 LDB: Largest compute 5797 load 0.027721 is 23.0% of average load 0.120390 LDB: Average compute 0.001352 is 1.1% of average load 0.120390 LDB: TIME 14595.9 LOAD: AVG 0.12039 MAX 0.170295 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.168 MB LDB: TIME 14595.9 LOAD: AVG 0.12039 MAX 0.170295 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: TIME 14595.9 LOAD: AVG 0.12039 MAX 0.170295 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: ============== END OF LOAD BALANCING =============== 14595.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14595.9 PRESSURE: 5549000 99.4297 -42.8441 -71.6623 -42.8425 -129.346 -100.832 -71.6624 -100.832 -93.5941 GPRESSURE: 5549000 176.234 -47.6687 -58.5863 6.99567 -127.004 -68.2045 -41.0531 -115.934 -79.947 PRESSAVG: 5549000 8.8365 14.1824 -19.1817 14.1824 -15.5052 14.1426 -19.1817 14.1426 -1.28552 GPRESSAVG: 5549000 8.79075 14.1502 -19.4098 13.9103 -15.4368 14.15 -19.0611 13.8073 -1.22966 TIMING: 5549000 CPU: 14594.1, 0.00261411/step Wall: 14594.1, 0.00261411/step, 3.23205 hours remaining, 211.070312 MB of memory in use. ENERGY: 5549000 656.7685 1910.1785 1858.0875 110.4059 -212782.0907 18132.1489 0.0000 0.0000 34829.7120 -155284.7894 301.5235 -190114.5014 -155193.8830 300.1916 -41.1701 -10.2392 561864.5804 -2.6514 -2.6252 PRESSURE: 5550000 -166.689 -53.6583 -14.5592 -53.6581 -231.873 30.5682 -14.5594 30.5679 -114.321 GPRESSURE: 5550000 -131.408 -20.4357 8.95061 -38.0866 -173.411 -71.4252 45.8203 30.152 -117.093 PRESSAVG: 5550000 -22.3027 15.8531 26.9168 15.8531 14.4608 24.883 26.9168 24.883 4.65083 GPRESSAVG: 5550000 -21.9696 16.0511 26.8561 15.5595 14.3418 24.8928 27.2403 24.7546 4.84745 TIMING: 5550000 CPU: 14596.7, 0.00260648/step Wall: 14596.7, 0.00260648/step, 3.2219 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5550000 639.7313 1947.5734 1839.1794 103.6174 -212486.6212 17873.4475 0.0000 0.0000 34639.5474 -155443.5248 299.8772 -190083.0722 -155347.9274 300.2748 -170.9611 -140.6375 564264.3018 -1.0637 -0.9268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5550000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5550000 WRITING COORDINATES TO RESTART FILE AT STEP 5550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5551000 178.471 104.928 -81.178 104.93 -89.8507 39.1426 -81.1785 39.143 -72.5633 GPRESSURE: 5551000 186.415 142.963 -74.8466 91.4787 -3.30651 29.9354 -112.292 15.7672 -77.0221 PRESSAVG: 5551000 26.8857 -4.56365 -3.08334 -4.56362 -12.7172 12.5957 -3.0833 12.5958 -7.63767 GPRESSAVG: 5551000 26.6219 -4.58989 -3.29491 -4.61188 -12.5172 12.5939 -3.17218 12.6267 -7.62795 TIMING: 5551000 CPU: 14599.4, 0.00265415/step Wall: 14599.4, 0.00265415/step, 3.28009 hours remaining, 211.269531 MB of memory in use. ENERGY: 5551000 629.5132 1908.9278 1816.1678 112.2955 -212710.2436 18154.2304 0.0000 0.0000 34460.4262 -155628.6826 298.3266 -190089.1088 -155531.6053 300.1220 5.3522 35.3620 562122.4026 2.1770 2.1589 PRESSURE: 5552000 -86.3005 127.38 117.942 127.379 112.198 -18.639 117.941 -18.6401 124.835 GPRESSURE: 5552000 -56.3096 20.2477 58.4769 213.428 133.275 -24.657 213.192 39.0118 165.949 PRESSAVG: 5552000 -8.16898 -14.3382 7.73801 -14.3381 -10.6744 44.066 7.73799 44.066 -0.987013 GPRESSAVG: 5552000 -8.24126 -14.318 7.58854 -13.898 -10.7944 43.9705 7.85696 44.0728 -0.888384 TIMING: 5552000 CPU: 14602, 0.00259629/step Wall: 14602, 0.00259629/step, 3.20787 hours remaining, 211.269531 MB of memory in use. ENERGY: 5552000 650.9622 1929.2779 1846.0780 118.5715 -213413.6996 18428.3075 0.0000 0.0000 34813.6044 -155626.8982 301.3840 -190440.5026 -155540.2700 298.7876 50.2440 80.9715 563110.1740 -6.6101 -6.6413 LDB: ============= START OF LOAD BALANCING ============== 14606.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14606.1 LDB: =============== DONE WITH MIGRATION ================ 14606.1 LDB: ============= START OF LOAD BALANCING ============== 14606.4 LDB: Largest compute 5797 load 0.027517 is 22.9% of average load 0.120407 LDB: Average compute 0.001357 is 1.1% of average load 0.120407 LDB: TIME 14606.4 LOAD: AVG 0.120407 MAX 0.169366 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 14606.4 LOAD: AVG 0.120407 MAX 0.169366 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 14606.4 LOAD: AVG 0.120407 MAX 0.169366 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14606.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14606.4 PRESSURE: 5553000 144.793 60.5964 31.745 60.5971 244.408 66.2256 31.745 66.2257 31.5786 GPRESSURE: 5553000 205.27 41.7009 16.5548 56.5051 246.564 44.7036 128.946 111.107 59.8246 PRESSAVG: 5553000 -0.454904 20.1715 -3.71557 20.1714 10.5108 9.29652 -3.71558 9.2965 -5.88306 GPRESSAVG: 5553000 -0.450028 20.3779 -3.75141 19.9648 10.4419 9.37006 -3.16805 9.41573 -5.57062 TIMING: 5553000 CPU: 14604.6, 0.00262587/step Wall: 14604.6, 0.00262587/step, 3.24367 hours remaining, 212.289062 MB of memory in use. ENERGY: 5553000 628.6264 1879.4280 1831.0175 102.8615 -212595.8476 18218.3554 0.0000 0.0000 34412.1623 -155523.3965 297.9087 -189935.5588 -155432.8673 299.7463 140.2599 170.5529 560758.8002 1.3909 1.4737 PRESSURE: 5554000 16.1053 136.902 77.1416 136.902 -158.48 150.017 77.142 150.018 -190.439 GPRESSURE: 5554000 19.7785 94.8149 41.0309 174.309 -121.238 154.929 134.135 208.399 -139.673 PRESSAVG: 5554000 -11.6581 12.045 -11.9863 12.045 -10.3385 11.4807 -11.9864 11.4807 44.5515 GPRESSAVG: 5554000 -11.6181 11.5723 -11.6574 12.3901 -10.3353 10.8051 -12.3185 11.4081 44.3377 TIMING: 5554000 CPU: 14607.2, 0.00261371/step Wall: 14607.2, 0.00261371/step, 3.22794 hours remaining, 212.289062 MB of memory in use. ENERGY: 5554000 644.7056 1922.9410 1853.5977 107.7435 -212336.0203 17876.1748 0.0000 0.0000 34449.6009 -155481.2568 298.2328 -189930.8578 -155384.8382 299.5033 -110.9380 -80.3772 562299.5696 7.5183 7.4614 PRESSURE: 5555000 41.1829 10.1189 124.241 10.1186 218.094 78.7758 124.242 78.7761 133.126 GPRESSURE: 5555000 89.6919 30.809 147.46 -32.1939 270.746 162.737 92.5254 53.828 128.877 PRESSAVG: 5555000 -34.0446 -4.67435 -14.2324 -4.67433 12.2026 23.5334 -14.2324 23.5334 -5.68369 GPRESSAVG: 5555000 -34.1301 -4.94774 -14.283 -4.81242 12.4329 24.1585 -14.3114 23.2686 -5.93666 TIMING: 5555000 CPU: 14609.8, 0.00260515/step Wall: 14609.8, 0.00260515/step, 3.21664 hours remaining, 212.289062 MB of memory in use. ENERGY: 5555000 627.8245 1855.9750 1844.2537 105.2181 -212757.0820 18163.6079 0.0000 0.0000 34616.9940 -155543.2089 299.6820 -190160.2029 -155443.6170 299.1789 130.8008 163.1050 560144.2744 -9.1752 -9.2113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5555000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5555000 WRITING COORDINATES TO RESTART FILE AT STEP 5555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5556000 154.174 -64.5637 -82.8397 -64.5646 11.4965 30.7494 -82.8396 30.7501 118.304 GPRESSURE: 5556000 198.779 -26.1331 -81.0418 -6.22009 11.8453 113.268 -105.729 66.2041 172.641 PRESSAVG: 5556000 -13.7548 -1.0729 6.9313 -1.07294 2.43349 -1.50463 6.93127 -1.50465 25.89 GPRESSAVG: 5556000 -13.8869 -0.7926 6.93559 -0.911385 2.44653 -1.40572 7.14233 -1.00316 25.9144 TIMING: 5556000 CPU: 14612.5, 0.00262681/step Wall: 14612.5, 0.00262681/step, 3.24265 hours remaining, 212.289062 MB of memory in use. ENERGY: 5556000 632.5154 1878.8947 1829.3437 116.6118 -213023.9244 18258.0566 0.0000 0.0000 34526.8683 -155781.6339 298.9018 -190308.5022 -155679.5435 299.9635 94.6581 127.7549 560410.9089 4.8562 4.8247 LDB: ============= START OF LOAD BALANCING ============== 14616.6 LDB: ============== END OF LOAD BALANCING =============== 14616.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14616.6 LDB: ============= START OF LOAD BALANCING ============== 14616.9 LDB: Largest compute 5797 load 0.028853 is 24.0% of average load 0.120327 LDB: Average compute 0.001351 is 1.1% of average load 0.120327 LDB: TIME 14616.9 LOAD: AVG 0.120327 MAX 0.173234 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 14616.9 LOAD: AVG 0.120327 MAX 0.173234 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 14616.9 LOAD: AVG 0.120327 MAX 0.173234 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14616.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14616.9 PRESSURE: 5557000 -189.772 -163.862 -11.2557 -163.863 43.3481 -20.8766 -11.2552 -20.8755 193.93 GPRESSURE: 5557000 -172.23 -99.729 -21.5026 -140.64 76.8839 10.3591 4.06369 -68.7161 227.824 PRESSAVG: 5557000 18.5597 5.75237 3.36833 5.75237 -17.0437 3.16795 3.36839 3.16794 6.4605 GPRESSAVG: 5557000 18.517 5.81794 3.27521 5.45689 -17.0845 2.83143 3.2605 2.72414 6.40127 TIMING: 5557000 CPU: 14615.1, 0.0026113/step Wall: 14615.1, 0.0026113/step, 3.22278 hours remaining, 211.078125 MB of memory in use. ENERGY: 5557000 657.5627 1907.7257 1843.8366 101.2383 -213169.2687 18213.6655 0.0000 0.0000 34710.4345 -155734.8053 300.4909 -190445.2398 -155645.4617 299.3920 15.8352 44.1593 561469.5863 2.6588 2.6113 PRESSURE: 5558000 -8.77869 -35.4333 -191.774 -35.434 -83.3405 25.6279 -191.774 25.6287 49.2691 GPRESSURE: 5558000 -21.4934 -21.5163 -192.917 -23.6812 10.0231 8.29672 -146.516 -8.61964 54.0584 PRESSAVG: 5558000 -34.4867 10.7085 40.7558 10.7084 7.74721 -9.37807 40.7557 -9.37805 32.4021 GPRESSAVG: 5558000 -34.6122 10.7596 40.5811 10.4567 7.48742 -9.1853 41.0125 -9.31405 32.7149 TIMING: 5558000 CPU: 14617.7, 0.00260533/step Wall: 14617.7, 0.00260533/step, 3.21468 hours remaining, 211.078125 MB of memory in use. ENERGY: 5558000 648.9953 1875.0669 1824.1013 112.2731 -213121.1107 18200.4502 0.0000 0.0000 34616.9081 -155843.3157 299.6812 -190460.2238 -155745.2466 298.9957 -14.2834 14.1960 561340.5100 1.8875 1.8634 PRESSURE: 5559000 -124.493 -104.241 92.077 -104.24 -175.131 126.671 92.0789 126.67 10.8376 GPRESSURE: 5559000 -159.027 -11.5399 131.049 -153.956 -77.6037 121.373 19.5999 92.6444 38.4723 PRESSAVG: 5559000 -13.9113 -25.992 -15.4514 -25.9921 0.257025 17.0824 -15.4515 17.0825 -0.118278 GPRESSAVG: 5559000 -13.9289 -25.9048 -15.3674 -26.0092 0.675027 16.7887 -15.4127 17.1742 -0.582577 TIMING: 5559000 CPU: 14620.3, 0.00260471/step Wall: 14620.3, 0.00260471/step, 3.21321 hours remaining, 211.078125 MB of memory in use. ENERGY: 5559000 644.8415 1992.6364 1818.9659 107.0921 -212933.9310 18068.6133 0.0000 0.0000 34382.4169 -155919.3650 297.6512 -190301.7818 -155823.8689 299.0184 -96.2619 -66.0529 562823.1764 -4.5909 -4.6122 PRESSURE: 5560000 29.1801 -112.648 -60.7332 -112.647 219.344 50.2108 -60.7316 50.209 -198.554 GPRESSURE: 5560000 56.5129 -138.14 -44.176 -111.88 265.797 83.4076 -103.269 51.0465 -177.904 PRESSAVG: 5560000 8.68287 15.1198 -7.54829 15.1198 11.9609 26.7506 -7.54828 26.7506 -23.3612 GPRESSAVG: 5560000 8.75915 15.1562 -7.18071 15.3221 11.951 26.9596 -7.99724 26.5898 -23.2337 TIMING: 5560000 CPU: 14622.9, 0.00260291/step Wall: 14622.9, 0.00260291/step, 3.21025 hours remaining, 211.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5560000 649.0300 1885.2741 1818.8398 104.3573 -213106.3033 18279.8612 0.0000 0.0000 34486.1031 -155882.8379 298.5488 -190368.9409 -155781.1308 298.7781 16.6566 48.1352 562204.8066 -0.9058 -0.8412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5560000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5560000 WRITING COORDINATES TO RESTART FILE AT STEP 5560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14627.1 LDB: ============== END OF LOAD BALANCING =============== 14627.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14627.1 LDB: ============= START OF LOAD BALANCING ============== 14627.4 LDB: Largest compute 5797 load 0.028335 is 23.5% of average load 0.120449 LDB: Average compute 0.001349 is 1.1% of average load 0.120449 LDB: TIME 14627.4 LOAD: AVG 0.120449 MAX 0.171047 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 14627.4 LOAD: AVG 0.120449 MAX 0.171047 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 14627.4 LOAD: AVG 0.120449 MAX 0.171047 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14627.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14627.4 PRESSURE: 5561000 -258.764 -219.816 -186.291 -219.816 -33.9309 -51.3129 -186.291 -51.3129 -93.534 GPRESSURE: 5561000 -224.508 -266.595 -180.778 -167.025 -35.7995 -28.7484 -185.286 19.7767 -25.4464 PRESSAVG: 5561000 25.893 -3.89593 -16.796 -3.89593 -46.2988 -16.2785 -16.796 -16.2784 11.5747 GPRESSAVG: 5561000 25.7719 -4.37753 -16.9371 -3.43458 -46.3993 -16.5659 -16.3739 -16.3516 11.7879 TIMING: 5561000 CPU: 14625.6, 0.00269228/step Wall: 14625.6, 0.00269228/step, 3.31974 hours remaining, 209.664062 MB of memory in use. ENERGY: 5561000 647.1157 1929.1347 1814.1759 107.1668 -212926.5684 18023.9297 0.0000 0.0000 34432.5423 -155972.5033 298.0852 -190405.0456 -155881.3559 299.3678 -128.7431 -95.2514 562037.1531 -2.9437 -2.9465 PRESSURE: 5562000 -78.6799 6.74295 29.5806 6.74245 -124.258 188.649 29.5796 188.648 -108.243 GPRESSURE: 5562000 -39.8893 18.9229 63.2376 6.63921 -106.794 265.93 -33.7001 175.874 -64.8381 PRESSAVG: 5562000 1.12774 4.48044 -13.768 4.48043 34.671 20.362 -13.768 20.362 -35.8291 GPRESSAVG: 5562000 0.991693 5.14587 -13.9637 4.00278 34.8276 20.8674 -13.5582 20.7822 -35.9493 TIMING: 5562000 CPU: 14628.2, 0.00259541/step Wall: 14628.2, 0.00259541/step, 3.19956 hours remaining, 209.664062 MB of memory in use. ENERGY: 5562000 649.7087 1893.0058 1831.9155 106.3846 -213064.4311 18266.9766 0.0000 0.0000 34598.3910 -155718.0489 299.5209 -190316.4399 -155619.2687 299.3977 -103.7268 -70.5070 564182.5772 -0.0101 -0.0433 PRESSURE: 5563000 -115.78 186.164 157.216 186.162 35.5478 -50.0311 157.215 -50.0302 -14.6794 GPRESSURE: 5563000 -62.3028 110.164 98.0775 251.639 65.2337 -6.48076 151.65 -123.816 6.35874 PRESSAVG: 5563000 20.7788 20.2721 -3.97916 20.2721 17.9115 14.6625 -3.97918 14.6626 -23.5368 GPRESSAVG: 5563000 21.0837 19.8026 -3.95927 20.5928 17.7034 14.4974 -4.68621 14.3384 -23.415 TIMING: 5563000 CPU: 14630.8, 0.00259893/step Wall: 14630.8, 0.00259893/step, 3.20319 hours remaining, 209.664062 MB of memory in use. ENERGY: 5563000 648.6781 1956.7133 1831.0675 105.8436 -212762.8202 18075.6141 0.0000 0.0000 34543.4065 -155601.4972 299.0449 -190144.9037 -155514.8966 299.5553 -31.6373 3.0965 562260.5587 5.0512 5.1240 PRESSURE: 5564000 14.5697 -27.7311 130.391 -27.7311 192.073 82.5967 130.39 82.5951 -69.0722 GPRESSURE: 5564000 7.5006 -56.9773 167.516 28.3197 241.82 184.41 120.123 -15.1979 -21.9468 PRESSAVG: 5564000 -31.6642 -6.24892 15.4154 -6.24896 15.6046 11.6991 15.4155 11.6991 22.8611 GPRESSAVG: 5564000 -31.8389 -6.40615 15.3676 -6.01557 15.7304 11.6197 15.5199 11.8959 22.9372 TIMING: 5564000 CPU: 14633.4, 0.00260596/step Wall: 14633.4, 0.00260596/step, 3.21113 hours remaining, 209.664062 MB of memory in use. ENERGY: 5564000 659.6051 1925.5416 1843.8648 111.7089 -213618.4384 18514.3329 0.0000 0.0000 34679.7282 -155883.6568 300.2251 -190563.3849 -155787.0833 299.1935 45.8570 75.7913 561617.7476 2.2672 2.2762 LDB: ============= START OF LOAD BALANCING ============== 14637.5 LDB: ============== END OF LOAD BALANCING =============== 14637.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14637.5 LDB: ============= START OF LOAD BALANCING ============== 14637.8 LDB: Largest compute 5797 load 0.028262 is 23.5% of average load 0.120318 LDB: Average compute 0.001350 is 1.1% of average load 0.120318 LDB: TIME 14637.8 LOAD: AVG 0.120318 MAX 0.172803 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 14637.8 LOAD: AVG 0.120318 MAX 0.172803 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 14637.8 LOAD: AVG 0.120318 MAX 0.172803 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14637.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14637.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5565000 WRITING COORDINATES TO RESTART FILE AT STEP 5565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5565000 -161.826 -34.9929 -69.3628 -34.9922 -269.466 31.6228 -69.3623 31.6209 -220.715 GPRESSURE: 5565000 -137.777 -74.9143 -15.7793 -65.332 -253.044 0.708329 -101.754 -24.0361 -157.391 PRESSAVG: 5565000 15.9087 -3.75365 -10.2525 -3.75363 -12.2505 -8.59538 -10.2525 -8.59539 -15.8579 GPRESSAVG: 5565000 15.5865 -3.83473 -10.3243 -3.87146 -12.1965 -8.01787 -9.97422 -9.07587 -15.945 TIMING: 5565000 CPU: 14636.1, 0.00276122/step Wall: 14636.1, 0.00276122/step, 3.40167 hours remaining, 212.355469 MB of memory in use. ENERGY: 5565000 653.4988 1923.9506 1829.9444 105.0165 -212931.5543 18022.3915 0.0000 0.0000 34681.4279 -155715.3246 300.2398 -190396.7525 -155621.7745 299.1512 -217.3360 -182.7374 562424.4298 -4.0666 -4.1850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5565000 PRESSURE: 5566000 -6.33147 108.474 -17.4408 108.475 162.645 -56.5863 -17.441 -56.5884 1.12577 GPRESSURE: 5566000 14.6131 59.2833 -24.8668 62.456 151.209 -22.1439 -24.6691 -18.3233 81.6611 PRESSAVG: 5566000 -13.888 35.4856 7.95592 35.4855 9.13426 -38.535 7.95591 -38.5351 -2.15685 GPRESSAVG: 5566000 -13.7533 35.4998 7.84072 35.2264 9.02084 -39.1639 7.77003 -38.0293 -2.18329 TIMING: 5566000 CPU: 14638.8, 0.00265102/step Wall: 14638.8, 0.00265102/step, 3.26517 hours remaining, 212.355469 MB of memory in use. ENERGY: 5566000 657.6151 1865.6521 1819.7774 110.5051 -213354.9969 18513.4768 0.0000 0.0000 34448.9106 -155939.0598 298.2269 -190387.9703 -155846.9409 298.7686 52.4797 82.4945 562488.9816 -2.3035 -2.3052 PRESSURE: 5567000 -127.256 -164.632 -17.7021 -164.632 -246.901 49.6216 -17.7021 49.6232 137.981 GPRESSURE: 5567000 -178.79 -54.7342 -31.7294 -229.26 -154.698 -1.82605 -145.158 -23.0044 190.821 PRESSAVG: 5567000 2.42921 -14.0541 -26.7385 -14.054 -7.30231 -29.5986 -26.7385 -29.5986 -21.0732 GPRESSAVG: 5567000 2.09906 -14.2556 -26.4848 -13.8994 -7.33783 -29.6705 -26.6731 -29.7503 -20.9492 TIMING: 5567000 CPU: 14641.4, 0.002607/step Wall: 14641.4, 0.002607/step, 3.21023 hours remaining, 212.355469 MB of memory in use. ENERGY: 5567000 627.4378 1915.2353 1833.2966 110.6415 -212797.4333 18157.7781 0.0000 0.0000 34500.2197 -155652.8243 298.6711 -190153.0440 -155561.7176 299.6263 -78.7252 -47.5559 564784.2421 -8.6488 -8.7293 PRESSURE: 5568000 37.8694 -83.7487 161.723 -83.7478 -207.684 -10.012 161.723 -10.0136 118.371 GPRESSURE: 5568000 33.4674 -79.4685 45.1676 -82.2108 -161.939 37.0079 124.727 32.0405 173.947 PRESSAVG: 5568000 11.0116 -18.5389 -8.27801 -18.5389 18.4889 10.8772 -8.278 10.8773 -35.0456 GPRESSAVG: 5568000 11.4296 -18.7426 -9.00554 -18.4749 18.4774 10.647 -8.04136 11.1508 -35.2971 TIMING: 5568000 CPU: 14644, 0.00260426/step Wall: 14644, 0.00260426/step, 3.20614 hours remaining, 212.355469 MB of memory in use. ENERGY: 5568000 618.6020 1955.1381 1825.4841 96.2417 -212598.8389 17998.8932 0.0000 0.0000 34783.9705 -155320.5092 301.1275 -190104.4797 -155233.4266 300.1087 -17.1477 15.1582 563386.2755 -1.8484 -1.7967 LDB: ============= START OF LOAD BALANCING ============== 14648.2 LDB: ============== END OF LOAD BALANCING =============== 14648.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14648.2 LDB: ============= START OF LOAD BALANCING ============== 14648.4 LDB: Largest compute 5797 load 0.028590 is 23.7% of average load 0.120421 LDB: Average compute 0.001356 is 1.1% of average load 0.120421 LDB: TIME 14648.4 LOAD: AVG 0.120421 MAX 0.170445 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 14648.4 LOAD: AVG 0.120421 MAX 0.170445 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 14648.4 LOAD: AVG 0.120421 MAX 0.170445 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: ============== END OF LOAD BALANCING =============== 14648.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14648.4 PRESSURE: 5569000 -25.8778 41.6298 -161.379 41.631 -79.2782 -3.51856 -161.38 -3.51971 -2.01798 GPRESSURE: 5569000 66.1673 37.1744 -186.982 84.8627 -108.729 -31.7732 -89.959 -38.0474 37.3199 PRESSAVG: 5569000 26.5503 -10.5727 -4.90912 -10.5727 -24.4871 5.73494 -4.90915 5.73493 3.57218 GPRESSAVG: 5569000 26.2536 -10.1866 -4.22606 -10.6584 -24.2603 5.73907 -4.71442 5.90116 3.42105 TIMING: 5569000 CPU: 14646.6, 0.00261428/step Wall: 14646.6, 0.00261428/step, 3.21774 hours remaining, 212.792969 MB of memory in use. ENERGY: 5569000 633.1097 1846.9809 1825.2367 113.7921 -212472.6913 17957.0442 0.0000 0.0000 34707.9626 -155388.5651 300.4695 -190096.5277 -155293.8364 300.3147 -35.7247 -1.7474 561580.7747 1.8785 1.8048 PRESSURE: 5570000 -219.254 133.788 -89.609 133.788 -55.627 -13.3284 -89.6084 -13.3291 28.604 GPRESSURE: 5570000 -219.205 62.327 -61.5369 148.284 -54.8368 -99.7803 -104.454 10.2638 118.167 PRESSAVG: 5570000 5.62499 23.4576 -19.393 23.4576 0.253345 -1.80992 -19.393 -1.80993 5.56301 GPRESSAVG: 5570000 5.65233 23.4235 -20.146 23.0312 -0.0177101 -2.01857 -19.3151 -1.54317 5.52216 TIMING: 5570000 CPU: 14649.2, 0.00261009/step Wall: 14649.2, 0.00261009/step, 3.21186 hours remaining, 212.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5570000 639.2240 1874.8462 1842.2712 111.7862 -212736.7453 18186.8625 0.0000 0.0000 34578.7507 -155503.0045 299.3509 -190081.7552 -155402.5213 299.6567 -82.0925 -51.9583 563750.2398 3.8138 3.7189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5570000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5570000 WRITING COORDINATES TO RESTART FILE AT STEP 5570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5571000 -104.822 -64.3273 103.445 -64.3276 -233.167 -44.4183 103.445 -44.4163 -31.2808 GPRESSURE: 5571000 -68.5287 -19.2361 142.464 -30.5627 -157.711 -50.5101 61.3002 -35.0023 -42.1958 PRESSAVG: 5571000 -5.56536 33.8062 -14.1217 33.8062 -24.0538 -5.75416 -14.1217 -5.75415 31.9311 GPRESSAVG: 5571000 -5.83292 33.689 -14.0248 34.1117 -23.9909 -5.85708 -14.239 -6.04425 31.9359 TIMING: 5571000 CPU: 14651.9, 0.00262991/step Wall: 14651.9, 0.00262991/step, 3.23552 hours remaining, 212.992188 MB of memory in use. ENERGY: 5571000 650.2378 1907.0161 1846.1091 116.6896 -212662.1418 17929.2235 0.0000 0.0000 34845.4890 -155367.3766 301.6601 -190212.8656 -155272.1189 300.2511 -123.0900 -89.4784 562728.8612 0.7706 0.7041 PRESSURE: 5572000 -132.319 -60.9855 45.8076 -60.9861 91.9908 92.0853 45.8068 92.087 34.195 GPRESSURE: 5572000 -104.856 -96.062 -19.9766 -73.9248 130.394 117.828 110.382 90.7228 59.0401 PRESSAVG: 5572000 -4.38469 4.90708 20.8228 4.9071 -0.210493 20.375 20.8228 20.375 9.068 GPRESSAVG: 5572000 -4.16449 4.82682 21.2543 5.05825 -0.406871 20.3455 21.0094 20.2669 8.79599 TIMING: 5572000 CPU: 14654.5, 0.00260216/step Wall: 14654.5, 0.00260216/step, 3.20066 hours remaining, 212.992188 MB of memory in use. ENERGY: 5572000 635.4110 1835.5841 1815.7730 131.0650 -212647.9402 18019.5282 0.0000 0.0000 34661.6031 -155548.9759 300.0682 -190210.5790 -155458.7944 299.9730 -2.0445 28.1929 563901.7979 1.4909 1.4082 LDB: ============= START OF LOAD BALANCING ============== 14658.6 LDB: ============== END OF LOAD BALANCING =============== 14658.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14658.6 LDB: ============= START OF LOAD BALANCING ============== 14658.9 LDB: Largest compute 5797 load 0.026651 is 22.1% of average load 0.120411 LDB: Average compute 0.001347 is 1.1% of average load 0.120411 LDB: TIME 14658.9 LOAD: AVG 0.120411 MAX 0.171122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.613 MB LDB: TIME 14658.9 LOAD: AVG 0.120411 MAX 0.171122 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.629 MB LDB: TIME 14658.9 LOAD: AVG 0.120411 MAX 0.171122 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14658.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14658.9 PRESSURE: 5573000 -90.5768 -80.9687 45.8034 -80.9696 -22.8992 9.51093 45.8024 9.5127 -504.462 GPRESSURE: 5573000 -84.0427 -40.1328 145.491 -83.4311 16.5744 3.32861 70.9206 0.394353 -447.782 PRESSAVG: 5573000 -9.77627 -14.2957 -1.98243 -14.2957 5.65345 2.331 -1.98242 2.33101 2.45393 GPRESSAVG: 5573000 -9.91031 -14.5171 -1.88783 -14.2997 5.51462 2.67984 -2.10349 1.87364 2.83189 TIMING: 5573000 CPU: 14657.1, 0.00261949/step Wall: 14657.1, 0.00261949/step, 3.22124 hours remaining, 212.296875 MB of memory in use. ENERGY: 5573000 660.6280 1843.2201 1850.8895 96.7442 -212637.1794 18047.2099 0.0000 0.0000 34516.0781 -155622.4096 298.8083 -190138.4877 -155536.2842 299.1468 -205.9793 -171.7501 564962.4321 -0.5563 -0.5213 PRESSURE: 5574000 -183.632 118.071 -86.8583 118.071 -39.3609 -9.5132 -86.8575 -9.5145 -223.918 GPRESSURE: 5574000 -159.413 212.479 -10.0716 101.963 55.9054 35.6136 -180.303 -32.6636 -252.074 PRESSAVG: 5574000 -4.91537 -14.7129 1.82612 -14.7129 30.0276 -1.41285 1.82614 -1.41287 -12.7668 GPRESSAVG: 5574000 -5.09232 -14.554 1.74306 -15.1312 30.1663 -1.30364 1.78648 -1.0104 -12.8721 TIMING: 5574000 CPU: 14659.7, 0.00259553/step Wall: 14659.7, 0.00259553/step, 3.19106 hours remaining, 212.367188 MB of memory in use. ENERGY: 5574000 649.9240 1840.2859 1838.9812 94.1222 -212357.2321 18075.6062 0.0000 0.0000 34621.4576 -155236.8550 299.7206 -189858.3126 -155138.4590 300.1033 -148.9703 -118.5271 563424.5185 4.1151 4.0673 PRESSURE: 5575000 335.255 -83.5693 47.8151 -83.5695 79.6744 -93.8534 47.8152 -93.8517 117.198 GPRESSURE: 5575000 391.446 -26.7822 -18.3253 -87.3261 101.907 -94.1096 -9.35919 -13.279 139.445 PRESSAVG: 5575000 19.4443 24.0745 -20.8082 24.0746 7.23269 26.5587 -20.8082 26.5588 -18.1172 GPRESSAVG: 5575000 19.4255 24.3255 -20.9526 24.0948 7.21985 26.3745 -20.8723 26.5557 -17.9932 TIMING: 5575000 CPU: 14662.3, 0.00260677/step Wall: 14662.3, 0.00260677/step, 3.20416 hours remaining, 212.367188 MB of memory in use. ENERGY: 5575000 633.0941 1894.2756 1824.1042 107.5112 -212956.5563 18391.9429 0.0000 0.0000 34723.3398 -155382.2885 300.6026 -190105.6283 -155282.7323 300.2820 177.3761 210.9328 561936.1363 2.8533 2.8841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5575000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5575000 WRITING COORDINATES TO RESTART FILE AT STEP 5575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5576000 -32.6292 -171.931 109.54 -171.932 -205.861 -12.3796 109.539 -12.3802 19.8981 GPRESSURE: 5576000 -52.1994 -214.959 215.288 -162.137 -152.034 -34.6432 86.5839 3.38845 80.6671 PRESSAVG: 5576000 36.1238 -23.3523 -10.7675 -23.3523 -26.9922 -14.0695 -10.7675 -14.0695 10.6277 GPRESSAVG: 5576000 36.4205 -23.5475 -11.0453 -22.9783 -26.7673 -14.6069 -11.448 -14.0415 10.1369 TIMING: 5576000 CPU: 14665, 0.00266699/step Wall: 14665, 0.00266699/step, 3.27743 hours remaining, 212.367188 MB of memory in use. ENERGY: 5576000 643.2831 1865.1528 1843.1432 99.4961 -213045.7085 18242.5418 0.0000 0.0000 34567.1495 -155784.9421 299.2505 -190352.0916 -155695.8154 299.4225 -72.8640 -41.1888 562299.0303 6.5864 6.5967 LDB: ============= START OF LOAD BALANCING ============== 14669.1 LDB: ============== END OF LOAD BALANCING =============== 14669.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14669.1 LDB: ============= START OF LOAD BALANCING ============== 14669.4 LDB: Largest compute 5797 load 0.027352 is 22.7% of average load 0.120330 LDB: Average compute 0.001354 is 1.1% of average load 0.120330 LDB: TIME 14669.4 LOAD: AVG 0.12033 MAX 0.169245 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 14669.4 LOAD: AVG 0.12033 MAX 0.169245 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 14669.4 LOAD: AVG 0.12033 MAX 0.169245 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: ============== END OF LOAD BALANCING =============== 14669.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14669.4 PRESSURE: 5577000 -142.19 52.4805 -44.3214 52.4799 -339.72 -105.026 -44.3219 -105.025 17.1908 GPRESSURE: 5577000 -154.91 58.0637 0.121423 31.1341 -260.253 -87.9238 10.1871 -104.873 52.8552 PRESSAVG: 5577000 -21.0764 -52.7548 -5.22133 -52.7548 3.38785 -9.34477 -5.22136 -9.34475 41.8323 GPRESSAVG: 5577000 -21.065 -52.5272 -4.81151 -53.1041 2.99789 -8.7007 -5.03193 -9.81247 42.0221 TIMING: 5577000 CPU: 14667.6, 0.00261489/step Wall: 14667.6, 0.00261489/step, 3.21268 hours remaining, 211.835938 MB of memory in use. ENERGY: 5577000 638.2492 1935.3961 1807.5510 107.6449 -212683.8311 17928.0152 0.0000 0.0000 34403.4256 -155863.5490 297.8331 -190266.9746 -155774.4470 298.9745 -154.9062 -120.7693 563972.6703 8.0479 7.9850 PRESSURE: 5578000 -187.509 47.4471 35.1827 47.448 -130.74 -62.5233 35.182 -62.5252 -253.383 GPRESSURE: 5578000 -162.444 40.0892 47.0814 -23.0521 -93.5677 26.1771 10.0804 -68.0484 -217.113 PRESSAVG: 5578000 -16.958 6.25228 1.15072 6.25227 -0.484046 -5.00424 1.1507 -5.00424 7.73933 GPRESSAVG: 5578000 -16.8692 6.30801 0.812989 6.7013 -0.524447 -5.33899 1.1952 -4.51848 7.54234 TIMING: 5578000 CPU: 14670.2, 0.00260103/step Wall: 14670.2, 0.00260103/step, 3.19494 hours remaining, 211.835938 MB of memory in use. ENERGY: 5578000 642.5482 1957.7964 1835.8304 107.9457 -213322.2367 18122.3915 0.0000 0.0000 34361.6625 -156294.0620 297.4716 -190655.7245 -156202.3006 297.8848 -190.5442 -157.7084 562463.5243 -3.2342 -3.2838 PRESSURE: 5579000 -334.872 -15.8781 57.1034 -15.8783 41.8908 158.942 57.1042 158.941 58.7151 GPRESSURE: 5579000 -282.852 16.9749 9.20244 -79.19 59.6377 126.104 79.9909 123.327 92.72 PRESSAVG: 5579000 21.1072 3.77392 8.78725 3.77392 -4.59076 24.3732 8.78726 24.3732 -14.9676 GPRESSAVG: 5579000 21.0445 3.4444 8.7719 3.81737 -4.28323 24.1812 8.99882 24.1665 -14.8646 TIMING: 5579000 CPU: 14672.8, 0.00259822/step Wall: 14672.8, 0.00259822/step, 3.19076 hours remaining, 211.835938 MB of memory in use. ENERGY: 5579000 652.7734 1906.3554 1851.9925 100.1458 -212747.3248 18011.4789 0.0000 0.0000 34429.7661 -155794.8127 298.0611 -190224.5788 -155703.2997 298.7009 -78.0888 -43.4980 563477.7933 0.5163 0.6322 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5580000 WRITING COORDINATES TO RESTART FILE AT STEP 5580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5580000 125.609 81.8571 -110.919 81.8567 62.5742 -9.47529 -110.919 -9.47723 -16.7296 GPRESSURE: 5580000 181.89 66.5613 -102.817 56.85 82.8662 59.3481 -46.7836 -51.7418 -1.35123 PRESSAVG: 5580000 -31.6304 0.641796 4.54491 0.641752 -3.58795 -20.0876 4.54491 -20.0876 31.9017 GPRESSAVG: 5580000 -31.9465 0.793131 4.65929 0.27998 -3.49545 -19.9157 4.25102 -20.2126 31.8553 TIMING: 5580000 CPU: 14675.4, 0.0026459/step Wall: 14675.4, 0.0026459/step, 3.24857 hours remaining, 211.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5580000 633.8706 1933.7567 1832.9531 109.3721 -212704.0040 18183.0904 0.0000 0.0000 34472.8121 -155538.1489 298.4338 -190010.9610 -155457.1703 299.3423 57.1514 87.8015 561706.5163 -1.1055 -1.1956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5580000 LDB: ============= START OF LOAD BALANCING ============== 14679.6 LDB: ============== END OF LOAD BALANCING =============== 14679.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14679.6 LDB: ============= START OF LOAD BALANCING ============== 14679.8 LDB: Largest compute 5797 load 0.025777 is 21.4% of average load 0.120257 LDB: Average compute 0.001353 is 1.1% of average load 0.120257 LDB: TIME 14679.8 LOAD: AVG 0.120257 MAX 0.170364 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.906 MB LDB: TIME 14679.8 LOAD: AVG 0.120257 MAX 0.170364 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: TIME 14679.8 LOAD: AVG 0.120257 MAX 0.170364 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: ============== END OF LOAD BALANCING =============== 14679.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14679.8 PRESSURE: 5581000 47.2956 17.4114 143.061 17.4102 38.1851 -46.518 143.061 -46.5179 -388.945 GPRESSURE: 5581000 92.5071 -64.3172 180.872 89.0628 94.4059 -38.1021 156.535 -25.7664 -381.514 PRESSAVG: 5581000 11.606 -2.64959 -3.2033 -2.64961 -5.48347 15.2436 -3.20334 15.2436 1.0814 GPRESSAVG: 5581000 11.7648 -2.61055 -3.14113 -2.95549 -5.62856 15.159 -3.25929 15.1198 1.26494 TIMING: 5581000 CPU: 14678, 0.0026228/step Wall: 14678, 0.0026228/step, 3.21948 hours remaining, 211.183594 MB of memory in use. ENERGY: 5581000 636.9596 1889.4367 1843.3521 96.0844 -212641.6111 17938.1379 0.0000 0.0000 34456.4571 -155781.1832 298.2922 -190237.6403 -155685.2295 299.3686 -101.1549 -64.8670 560747.7586 2.4013 2.4670 PRESSURE: 5582000 -92.6162 61.7353 6.48457 61.7352 -50.879 97.6302 6.48493 97.6308 291.647 GPRESSURE: 5582000 -61.0126 34.7892 -91.1431 45.6899 19.353 184.835 0.70755 126.003 292.622 PRESSAVG: 5582000 18.2126 -18.828 -7.35269 -18.8281 10.1514 1.23661 -7.35273 1.23657 -20.1276 GPRESSAVG: 5582000 18.3424 -18.4758 -7.30223 -18.6572 10.0363 1.4434 -7.329 1.01915 -19.9903 TIMING: 5582000 CPU: 14680.6, 0.00259918/step Wall: 14680.6, 0.00259918/step, 3.18977 hours remaining, 211.386719 MB of memory in use. ENERGY: 5582000 639.2376 1949.7396 1814.8343 103.7281 -212937.7189 18259.6278 0.0000 0.0000 34731.0858 -155439.4657 300.6697 -190170.5516 -155339.0503 299.2453 49.3841 83.6540 561961.2794 2.7455 2.7961 PRESSURE: 5583000 -165.759 -15.702 60.6765 -15.7026 -272.973 24.4801 60.6767 24.4792 -104.826 GPRESSURE: 5583000 -97.2984 -29.9027 20.4796 -16.1778 -233.828 9.70451 145.09 73.8778 -121.623 PRESSAVG: 5583000 4.56166 -43.7991 -4.90593 -43.7991 -22.2365 -5.20557 -4.90593 -5.20557 16.6254 GPRESSAVG: 5583000 4.40564 -44.4015 -5.07901 -43.6865 -22.1598 -5.16186 -4.56397 -4.80357 16.7009 TIMING: 5583000 CPU: 14683.2, 0.002602/step Wall: 14683.2, 0.002602/step, 3.19251 hours remaining, 211.386719 MB of memory in use. ENERGY: 5583000 640.0463 1878.0340 1832.6969 108.4520 -212546.8417 17982.4368 0.0000 0.0000 34424.2069 -155680.9688 298.0130 -190105.1757 -155585.8201 299.9466 -181.1860 -150.9163 562338.2113 -0.3498 -0.3511 PRESSURE: 5584000 -129.262 48.3041 181.908 48.3037 68.0663 -77.712 181.907 -77.7106 135.305 GPRESSURE: 5584000 -45.7693 28.7596 190.345 10.5531 79.5012 -87.1074 126.969 -9.86847 134.597 PRESSAVG: 5584000 -3.13172 -0.580464 63.0147 -0.580448 6.3413 20.0679 63.0147 20.0679 1.91391 GPRESSAVG: 5584000 -2.72238 -0.493982 62.8868 -0.63354 6.54533 19.9204 62.6782 19.7662 1.46583 TIMING: 5584000 CPU: 14685.9, 0.0026091/step Wall: 14685.9, 0.0026091/step, 3.2005 hours remaining, 211.386719 MB of memory in use. ENERGY: 5584000 642.6122 1881.0519 1833.4863 101.9010 -212664.0863 18181.9028 0.0000 0.0000 34348.8902 -155674.2420 297.3610 -190023.1322 -155579.7965 298.7689 24.7031 56.1095 563098.4245 1.7078 1.7629 LDB: ============= START OF LOAD BALANCING ============== 14690 LDB: ============== END OF LOAD BALANCING =============== 14690 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14690 LDB: ============= START OF LOAD BALANCING ============== 14690.3 LDB: Largest compute 5797 load 0.025340 is 21.1% of average load 0.120363 LDB: Average compute 0.001344 is 1.1% of average load 0.120363 LDB: TIME 14690.3 LOAD: AVG 0.120363 MAX 0.173248 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.168 MB LDB: TIME 14690.3 LOAD: AVG 0.120363 MAX 0.173248 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.371 MB LDB: TIME 14690.3 LOAD: AVG 0.120363 MAX 0.173248 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.371 MB LDB: ============== END OF LOAD BALANCING =============== 14690.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14690.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5585000 WRITING COORDINATES TO RESTART FILE AT STEP 5585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5585000 10.0616 -14.6345 -8.04517 -14.6343 -125.571 75.931 -8.04439 75.9316 -55.6816 GPRESSURE: 5585000 29.5259 -32.6733 -68.6201 -26.6924 -57.0098 71.1003 4.78127 92.2613 -50.4445 PRESSAVG: 5585000 -31.8898 35.0742 -14.9388 35.0742 11.9655 -20.4353 -14.9388 -20.4353 10.3642 GPRESSAVG: 5585000 -32.0287 35.1071 -14.6629 34.9733 11.7683 -20.1986 -15.1377 -20.3145 10.7489 TIMING: 5585000 CPU: 14688.5, 0.00263428/step Wall: 14688.5, 0.00263428/step, 3.23065 hours remaining, 211.066406 MB of memory in use. ENERGY: 5585000 667.7522 1844.6198 1848.7740 106.5496 -212793.1086 18088.1028 0.0000 0.0000 34587.9758 -155649.3342 299.4308 -190237.3101 -155555.9331 299.0063 -57.0638 -25.9761 562386.3418 -3.1867 -3.1705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5585000 WRITING VELOCITIES TO RESTART FILE AT STEP 5585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5586000 209.018 -72.4299 -115.405 -72.4295 68.9448 16.2695 -115.406 16.2678 -275.437 GPRESSURE: 5586000 166.695 -120.707 -65.1906 -30.1392 119.716 -2.29465 -48.4803 67.3221 -184.705 PRESSAVG: 5586000 25.8618 4.91248 -36.9581 4.91252 0.529603 -2.17516 -36.9581 -2.17517 -20.8876 GPRESSAVG: 5586000 25.9839 4.9131 -37.0274 5.44978 0.836868 -2.55373 -36.7457 -1.98911 -20.869 TIMING: 5586000 CPU: 14691.1, 0.00261415/step Wall: 14691.1, 0.00261415/step, 3.20524 hours remaining, 211.066406 MB of memory in use. ENERGY: 5586000 616.6785 1832.9956 1838.2333 113.9039 -212888.9663 18150.3268 0.0000 0.0000 34360.4287 -155976.3995 297.4609 -190336.8282 -155876.1431 298.6664 0.8422 33.9018 563265.2355 1.8346 1.9839 PRESSURE: 5587000 252.192 -7.87143 -23.4622 -7.87218 40.9223 20.7576 -23.4628 20.7571 -18.4606 GPRESSURE: 5587000 207.972 -21.2793 -35.935 -13.789 84.5345 8.57123 57.5676 -60.2932 88.4988 PRESSAVG: 5587000 6.87336 8.85486 -7.29264 8.85487 15.5327 -11.4363 -7.29261 -11.4363 -19.7297 GPRESSAVG: 5587000 6.76933 8.70637 -7.99631 8.91597 15.3271 -11.4292 -7.36089 -11.3042 -19.3479 TIMING: 5587000 CPU: 14693.7, 0.00260565/step Wall: 14693.7, 0.00260565/step, 3.19409 hours remaining, 211.066406 MB of memory in use. ENERGY: 5587000 625.9657 1921.1921 1901.2201 109.3922 -213187.7990 18361.7679 0.0000 0.0000 34656.8310 -155611.4299 300.0268 -190268.2609 -155512.2723 298.5985 91.5511 127.0018 562406.7527 0.8921 0.9162 PRESSURE: 5588000 264.301 -23.179 -25.136 -23.1785 296.341 -64.554 -25.1363 -64.5527 53.9747 GPRESSURE: 5588000 328.065 17.4816 22.1586 -39.5224 267.751 -49.1664 -86.6584 -65.28 124.318 PRESSAVG: 5588000 25.5415 28.6775 -12.9948 28.6775 -10.3203 -0.126621 -12.9948 -0.126604 -4.48867 GPRESSAVG: 5588000 25.435 28.7551 -12.7295 28.7198 -10.1552 -0.190379 -12.9645 -0.254607 -4.57777 TIMING: 5588000 CPU: 14696.3, 0.00260549/step Wall: 14696.3, 0.00260549/step, 3.19318 hours remaining, 211.066406 MB of memory in use. ENERGY: 5588000 644.2334 1873.5764 1831.3540 101.5602 -212848.1861 18477.4231 0.0000 0.0000 34495.1519 -155424.8871 298.6272 -189920.0390 -155336.2322 299.5392 204.8720 240.0446 562145.6659 3.5775 3.5673 LDB: ============= START OF LOAD BALANCING ============== 14700.5 LDB: ============== END OF LOAD BALANCING =============== 14700.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14700.5 LDB: ============= START OF LOAD BALANCING ============== 14700.7 LDB: Largest compute 5797 load 0.025751 is 21.4% of average load 0.120368 LDB: Average compute 0.001355 is 1.1% of average load 0.120368 LDB: TIME 14700.7 LOAD: AVG 0.120368 MAX 0.168353 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 14700.7 LOAD: AVG 0.120368 MAX 0.168353 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 14700.7 LOAD: AVG 0.120368 MAX 0.168353 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: ============== END OF LOAD BALANCING =============== 14700.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14700.7 PRESSURE: 5589000 318.971 -19.4672 -109.521 -19.4679 234.092 -93.27 -109.521 -93.2701 68.1836 GPRESSURE: 5589000 325.891 18.5516 -84.5267 -89.76 298.308 -138.581 -22.8448 -115.278 103.103 PRESSAVG: 5589000 -13.3113 6.16031 -10.6277 6.16032 57.5465 -35.1727 -10.6277 -35.1727 -36.8135 GPRESSAVG: 5589000 -13.371 6.25403 -10.6744 5.7416 57.8047 -34.8731 -10.9806 -35.2918 -37.0441 TIMING: 5589000 CPU: 14698.9, 0.00261616/step Wall: 14698.9, 0.00261616/step, 3.20552 hours remaining, 211.382812 MB of memory in use. ENERGY: 5589000 623.7529 1870.1545 1860.6158 111.9217 -213238.4965 18526.9180 0.0000 0.0000 34569.7161 -155675.4176 299.2727 -190245.1337 -155584.3110 299.5153 207.0822 242.4339 560833.1518 2.4739 2.4632 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5590000 WRITING COORDINATES TO RESTART FILE AT STEP 5590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5590000 -69.6336 0.416471 -41.9527 0.415692 47.9001 -86.5452 -41.953 -86.5435 220.135 GPRESSURE: 5590000 -42.7551 29.0926 -79.7154 39.1006 113.035 -150.886 -62.2643 -60.3801 223.474 PRESSAVG: 5590000 -3.42656 19.727 -25.8088 19.7269 -0.57796 -15.7192 -25.8088 -15.7192 14.6684 GPRESSAVG: 5590000 -3.51344 19.8671 -26.0543 19.3515 -0.420474 -15.5247 -25.6257 -15.6267 14.7774 TIMING: 5590000 CPU: 14701.6, 0.00267071/step Wall: 14701.6, 0.00267071/step, 3.27163 hours remaining, 211.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5590000 657.3569 1864.2512 1853.6599 104.2615 -213511.2603 18557.4083 0.0000 0.0000 34515.6990 -155958.6234 298.8051 -190474.3224 -155862.8818 299.5162 66.1337 97.9180 560409.4420 3.5546 3.6145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5590000 PRESSURE: 5591000 -229.197 -248.81 -15.9282 -248.809 -220.236 -118.174 -15.9282 -118.175 -376.779 GPRESSURE: 5591000 -218.947 -264.29 -34.7527 -301.406 -156.877 8.5614 3.60813 -106.687 -350.651 PRESSAVG: 5591000 -14.9752 -1.33881 5.03867 -1.33885 -2.37489 -15.6567 5.03867 -15.6567 31.1337 GPRESSAVG: 5591000 -14.9377 -1.30273 5.13105 -1.06427 -2.56874 -15.7369 5.13938 -16.1274 31.0007 TIMING: 5591000 CPU: 14704.2, 0.0026167/step Wall: 14704.2, 0.0026167/step, 3.20474 hours remaining, 211.382812 MB of memory in use. ENERGY: 5591000 642.7197 1839.6446 1850.0941 107.9683 -212621.4003 17821.0652 0.0000 0.0000 34464.2149 -155895.6936 298.3594 -190359.9084 -155806.5051 298.9401 -275.4039 -242.1584 563464.3107 4.5945 4.4981 PRESSURE: 5592000 -294.262 62.5868 -99.0398 62.5875 -102.634 -60.3043 -99.0391 -60.3052 -238.118 GPRESSURE: 5592000 -259.034 11.4326 -141.791 84.6426 -46.2365 -107.416 -64.4309 10.4644 -239.189 PRESSAVG: 5592000 35.4807 -27.6466 -8.88719 -27.6466 -15.1015 28.1526 -8.88722 28.1526 -12.538 GPRESSAVG: 5592000 34.9962 -27.5551 -8.90956 -27.4026 -14.8811 28.1704 -8.73821 28.6463 -12.2135 TIMING: 5592000 CPU: 14706.8, 0.00260991/step Wall: 14706.8, 0.00260991/step, 3.19569 hours remaining, 211.382812 MB of memory in use. ENERGY: 5592000 611.4958 1906.9054 1842.6028 102.0692 -212339.1659 17850.1021 0.0000 0.0000 34470.5111 -155555.4796 298.4139 -190025.9907 -155446.8457 298.9283 -211.6714 -181.4866 562966.2206 2.6138 2.6339 LDB: ============= START OF LOAD BALANCING ============== 14711 LDB: ============== END OF LOAD BALANCING =============== 14711 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14711 LDB: ============= START OF LOAD BALANCING ============== 14711.2 LDB: Largest compute 5798 load 0.023676 is 19.7% of average load 0.120365 LDB: Average compute 0.001355 is 1.1% of average load 0.120365 LDB: TIME 14711.2 LOAD: AVG 0.120365 MAX 0.170282 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 14711.2 LOAD: AVG 0.120365 MAX 0.170282 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: TIME 14711.2 LOAD: AVG 0.120365 MAX 0.170282 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14711.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14711.2 PRESSURE: 5593000 155.721 102.375 -17.2048 102.375 127.036 -73.8819 -17.2062 -73.8841 129.149 GPRESSURE: 5593000 188.916 80.1651 -131.958 109.254 170.064 -41.6768 24.6204 -143.411 152.876 PRESSAVG: 5593000 0.704669 -12.6927 -37.3285 -12.6927 5.44853 17.8725 -37.3284 17.8725 -0.497315 GPRESSAVG: 5593000 0.870193 -12.4976 -37.1594 -12.9609 5.45258 18.0403 -37.5308 17.7694 -0.858639 TIMING: 5593000 CPU: 14709.4, 0.00262301/step Wall: 14709.4, 0.00262301/step, 3.211 hours remaining, 210.816406 MB of memory in use. ENERGY: 5593000 669.6246 1899.7164 1860.7320 111.3607 -212996.9617 18454.5438 0.0000 0.0000 34407.9309 -155593.0533 297.8721 -190000.9842 -155502.5325 299.8725 137.3023 170.6187 562701.4495 1.8853 1.8214 PRESSURE: 5594000 19.8529 -86.3967 91.5932 -86.3973 -149.646 -146.151 91.5932 -146.15 70.9234 GPRESSURE: 5594000 39.8887 -90.4938 139.663 -8.23461 -93.5111 -74.3089 97.6761 -96.3479 94.4855 PRESSAVG: 5594000 24.9266 13.0367 6.51106 13.0367 -13.2365 17.8783 6.51105 17.8783 -12.5651 GPRESSAVG: 5594000 24.9449 12.9858 6.62455 12.5313 -13.2245 18.1938 6.57727 17.373 -12.62 TIMING: 5594000 CPU: 14712.1, 0.00260914/step Wall: 14712.1, 0.00260914/step, 3.1933 hours remaining, 210.816406 MB of memory in use. ENERGY: 5594000 684.7666 1830.9091 1827.4642 113.0040 -212684.0621 18096.0577 0.0000 0.0000 34479.4149 -155652.4455 298.4909 -190131.8605 -155564.6228 299.1390 -19.6232 13.6210 563217.2957 -0.2917 -0.2999 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5595000 WRITING COORDINATES TO RESTART FILE AT STEP 5595000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5595000 -78.0517 56.6509 57.169 56.6516 36.5073 -36.4192 57.1692 -36.419 -72.1325 GPRESSURE: 5595000 -62.7958 52.4542 3.11715 49.8211 111.241 -20.4521 80.6638 -36.3239 -48.5393 PRESSAVG: 5595000 -5.02584 7.51004 21.8665 7.51004 33.6443 -26.3663 21.8664 -26.3663 -15.6143 GPRESSAVG: 5595000 -5.01285 7.72738 21.6559 7.63697 34.0139 -26.8125 21.8309 -25.9679 -15.6842 TIMING: 5595000 CPU: 14714.7, 0.00265343/step Wall: 14714.7, 0.00265343/step, 3.24676 hours remaining, 210.816406 MB of memory in use. ENERGY: 5595000 654.9748 1883.8038 1837.2550 111.2667 -212789.6377 18134.3843 0.0000 0.0000 34513.3085 -155654.6445 298.7844 -190167.9530 -155553.4171 299.2529 -37.8923 -0.0314 562963.0961 4.3347 4.4389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5595000 WRITING VELOCITIES TO RESTART FILE AT STEP 5595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5596000 118.403 -61.7542 -133.626 -61.754 -106.955 170.129 -133.627 170.129 -162.363 GPRESSURE: 5596000 187.253 -62.698 -115.371 -39.1244 -97.482 172.41 -103.121 171.97 -139.246 PRESSAVG: 5596000 -7.74904 11.1705 2.28612 11.1705 -17.0747 -33.3308 2.28612 -33.3308 24.1427 GPRESSAVG: 5596000 -7.48399 11.0569 2.36865 11.0062 -17.5446 -33.243 2.65798 -33.4915 24.4841 TIMING: 5596000 CPU: 14717.3, 0.00261132/step Wall: 14717.3, 0.00261132/step, 3.19452 hours remaining, 210.816406 MB of memory in use. ENERGY: 5596000 616.8500 1921.8988 1831.7115 109.3051 -213455.6137 18362.1885 0.0000 0.0000 34604.2086 -156009.4512 299.5713 -190613.6597 -155914.3832 298.9641 -50.3051 -16.4916 562543.3577 -0.2270 -0.1815 LDB: ============= START OF LOAD BALANCING ============== 14721.5 LDB: ============== END OF LOAD BALANCING =============== 14721.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14721.5 LDB: ============= START OF LOAD BALANCING ============== 14721.7 LDB: Largest compute 5797 load 0.025496 is 21.2% of average load 0.120434 LDB: Average compute 0.001353 is 1.1% of average load 0.120434 LDB: TIME 14721.7 LOAD: AVG 0.120434 MAX 0.169416 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.812 MB LDB: TIME 14721.7 LOAD: AVG 0.120434 MAX 0.169416 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.887 MB LDB: TIME 14721.7 LOAD: AVG 0.120434 MAX 0.169416 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14721.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14721.7 PRESSURE: 5597000 -50.436 -149.688 80.8384 -149.689 108.71 -0.88299 80.8377 -0.881491 -48.5132 GPRESSURE: 5597000 -21.8734 -240.44 31.6177 -75.0308 139.682 -33.4807 136.913 11.5835 -16.3598 PRESSAVG: 5597000 16.2988 14.6885 -6.42694 14.6885 -29.2079 -13.9781 -6.42693 -13.9781 -0.504719 GPRESSAVG: 5597000 16.1156 14.59 -6.26858 14.5348 -29.0791 -14.3751 -6.70433 -14.0091 -0.775412 TIMING: 5597000 CPU: 14719.9, 0.00261188/step Wall: 14719.9, 0.00261188/step, 3.19447 hours remaining, 211.269531 MB of memory in use. ENERGY: 5597000 642.5422 1871.1515 1839.5402 108.0187 -212627.9540 18072.2619 0.0000 0.0000 34389.1087 -155705.3308 297.7092 -190094.4395 -155603.8675 298.5949 3.2535 33.8162 563225.3041 -4.4713 -4.5796 PRESSURE: 5598000 -254.088 -53.3084 -83.5156 -53.3086 -7.72163 -146.312 -83.5144 -146.312 244.479 GPRESSURE: 5598000 -282.466 0.131597 -37.7329 -110.227 65.9191 -19.8483 -75.612 -192.527 272.365 PRESSAVG: 5598000 11.3176 -5.84063 3.87494 -5.84066 -19.2639 -22.0368 3.87496 -22.0368 -5.01758 GPRESSAVG: 5598000 11.157 -6.17509 4.04125 -5.57105 -18.9035 -21.8146 3.83948 -22.1552 -5.08144 TIMING: 5598000 CPU: 14722.5, 0.00260361/step Wall: 14722.5, 0.00260361/step, 3.18364 hours remaining, 211.269531 MB of memory in use. ENERGY: 5598000 666.4381 1895.1379 1819.6216 117.2855 -213155.3133 18115.4785 0.0000 0.0000 34522.9249 -156018.4268 298.8676 -190541.3517 -155925.1652 299.3039 -5.7768 18.6062 560812.9278 -4.3213 -4.2760 PRESSURE: 5599000 6.73145 -85.3252 -109.083 -85.3251 54.1168 9.40179 -109.083 9.40034 138.011 GPRESSURE: 5599000 31.1637 -40.9014 -100.657 -49.1153 84.5188 3.42673 -135.499 29.8778 178.761 PRESSAVG: 5599000 25.3853 9.13439 3.05784 9.13438 0.886856 7.37663 3.05781 7.37659 -7.60866 GPRESSAVG: 5599000 25.7193 9.11491 2.87438 8.82502 0.20648 7.23614 2.65784 7.54339 -7.57039 TIMING: 5599000 CPU: 14725.1, 0.0026095/step Wall: 14725.1, 0.0026095/step, 3.19011 hours remaining, 211.269531 MB of memory in use. ENERGY: 5599000 644.1412 1851.7035 1828.0646 112.3439 -213167.6479 18135.0181 0.0000 0.0000 34558.9796 -156037.3970 299.1797 -190596.3765 -155944.0078 298.7605 66.2863 98.1477 561658.7558 6.2212 6.1185 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5600000 WRITING COORDINATES TO RESTART FILE AT STEP 5600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5600000 -292.598 47.3967 -68.1208 47.3965 19.1922 46.412 -68.1212 46.4139 61.2913 GPRESSURE: 5600000 -228.509 -9.86569 -31.9555 86.5051 23.6182 39.2653 -55.6752 53.827 87.5675 PRESSAVG: 5600000 21.7765 -31.4459 3.77638 -31.4459 -24.1005 2.045 3.7764 2.04501 -7.13001 GPRESSAVG: 5600000 21.5979 -31.0606 3.68947 -31.4703 -24.0056 2.14446 4.31856 1.9851 -7.23433 TIMING: 5600000 CPU: 14727.8, 0.00261103/step Wall: 14727.8, 0.00261103/step, 3.19126 hours remaining, 211.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5600000 642.4404 1955.3253 1832.8804 99.4348 -213515.1868 18395.9811 0.0000 0.0000 34694.6568 -155894.4680 300.3543 -190589.1248 -155790.7045 298.6513 -70.7049 -39.1078 563189.6553 -3.1514 -3.2140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600000 WRITING VELOCITIES TO RESTART FILE AT STEP 5600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14731.9 LDB: ============== END OF LOAD BALANCING =============== 14731.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14731.9 LDB: ============= START OF LOAD BALANCING ============== 14732.2 LDB: Largest compute 5797 load 0.023890 is 19.8% of average load 0.120400 LDB: Average compute 0.001349 is 1.1% of average load 0.120400 LDB: TIME 14732.2 LOAD: AVG 0.1204 MAX 0.168865 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.676 MB LDB: TIME 14732.2 LOAD: AVG 0.1204 MAX 0.168865 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: TIME 14732.2 LOAD: AVG 0.1204 MAX 0.168865 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14732.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14732.2 PRESSURE: 5601000 108.604 149.627 -146.706 149.628 11.0303 -74.5894 -146.706 -74.5886 29.7676 GPRESSURE: 5601000 134.481 59.2763 -131.682 80.3502 9.14751 -52.7443 -208.636 -30.6126 105.682 PRESSAVG: 5601000 -3.84771 -22.6656 12.9925 -22.6656 12.8586 -2.35205 12.9925 -2.35204 6.26164 GPRESSAVG: 5601000 -3.46965 -23.1365 12.9811 -22.7207 12.6806 -2.10434 12.9339 -2.08192 6.2306 TIMING: 5601000 CPU: 14730.4, 0.00262764/step Wall: 14730.4, 0.00262764/step, 3.21083 hours remaining, 209.843750 MB of memory in use. ENERGY: 5601000 646.6102 1829.1708 1836.1001 122.2460 -213058.0072 18117.1418 0.0000 0.0000 34587.1596 -155919.5787 299.4237 -190506.7383 -155822.6848 298.9603 49.8005 83.1032 559479.0267 5.0908 5.1472 PRESSURE: 5602000 -183.992 41.9636 172.409 41.9636 -288.501 30.4216 172.409 30.4215 180.293 GPRESSURE: 5602000 -228.124 15.0588 116.755 -22.2586 -203.315 23.5933 157.127 9.94827 238.978 PRESSAVG: 5602000 -15.6975 10.2432 31.293 10.2432 -16.5542 -10.4338 31.2931 -10.4338 31.5928 GPRESSAVG: 5602000 -15.9928 10.4572 31.6579 10.0268 -16.2724 -10.7259 30.8662 -10.5683 31.8527 TIMING: 5602000 CPU: 14733, 0.00260802/step Wall: 14733, 0.00260802/step, 3.18613 hours remaining, 209.843750 MB of memory in use. ENERGY: 5602000 672.7656 1911.2618 1822.3183 101.6479 -212788.9346 18020.6467 0.0000 0.0000 34571.4335 -155688.8608 299.2876 -190260.2943 -155597.7083 299.5871 -97.3999 -64.1540 561918.3279 -0.2196 -0.1375 PRESSURE: 5603000 -142.244 -10.337 -227.45 -10.338 140.924 -62.7635 -227.45 -62.7639 -91.0202 GPRESSURE: 5603000 -117.677 40.442 -175.285 -24.3315 165.914 -138.843 -188.719 -109.266 -31.9474 PRESSAVG: 5603000 -19.2199 -3.4188 14.3951 -3.41881 9.43002 32.8279 14.395 32.828 19.8634 GPRESSAVG: 5603000 -19.3944 -3.28114 14.3187 -2.70056 9.35902 32.9545 14.8708 33.1686 20.1608 TIMING: 5603000 CPU: 14735.6, 0.00260911/step Wall: 14735.6, 0.00260911/step, 3.18674 hours remaining, 209.843750 MB of memory in use. ENERGY: 5603000 587.5116 1960.6798 1807.2319 111.8406 -212973.5681 18202.9864 0.0000 0.0000 34690.1310 -155613.1867 300.3151 -190303.3177 -155519.9847 299.6740 -30.7801 5.4299 562071.2497 3.3578 3.3752 PRESSURE: 5604000 -185.334 -89.4496 -125.702 -89.4488 -123.53 1.43046 -125.701 1.43034 65.9571 GPRESSURE: 5604000 -142.561 0.0036819 -208.31 -141.134 -45.8584 0.740475 -99.4276 -39.313 64.7892 PRESSAVG: 5604000 33.9201 -2.51061 19.0944 -2.51062 -46.1735 5.69492 19.0944 5.69497 6.92422 GPRESSAVG: 5604000 34.1714 -2.24277 19.1561 -2.78793 -46.0718 5.90017 18.7112 5.40528 6.97225 TIMING: 5604000 CPU: 14738.2, 0.00261449/step Wall: 14738.2, 0.00261449/step, 3.19259 hours remaining, 209.843750 MB of memory in use. ENERGY: 5604000 667.0587 1925.1512 1838.8685 111.0765 -212739.5451 18310.1720 0.0000 0.0000 34686.6730 -155200.5454 300.2852 -189887.2183 -155095.7616 300.2810 -80.9690 -41.2102 563862.5258 -1.7764 -1.6427 LDB: ============= START OF LOAD BALANCING ============== 14742.4 LDB: ============== END OF LOAD BALANCING =============== 14742.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14742.4 LDB: ============= START OF LOAD BALANCING ============== 14742.6 LDB: Largest compute 5798 load 0.024815 is 20.6% of average load 0.120333 LDB: Average compute 0.001346 is 1.1% of average load 0.120333 LDB: TIME 14742.6 LOAD: AVG 0.120333 MAX 0.170027 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.418 MB LDB: TIME 14742.6 LOAD: AVG 0.120333 MAX 0.170027 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.418 MB LDB: TIME 14742.6 LOAD: AVG 0.120333 MAX 0.170027 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.418 MB LDB: ============== END OF LOAD BALANCING =============== 14742.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14742.6 WRITING VELOCITIES TO RESTART FILE AT STEP 5605000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5605000 WRITING COORDINATES TO RESTART FILE AT STEP 5605000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5605000 -15.0659 10.1371 163.636 10.1377 -221.272 2.12936 163.638 2.13035 5.10475 GPRESSURE: 5605000 30.17 20.6795 234.934 54.0642 -157.549 -42.2057 116.193 54.7143 9.22383 PRESSAVG: 5605000 -27.9566 35.2264 -0.621419 35.2265 20.7214 -8.00841 -0.621437 -8.00841 21.8466 GPRESSAVG: 5605000 -28.1446 34.9593 -0.816511 35.1613 21.2332 -7.95306 -0.594082 -8.29021 21.6766 TIMING: 5605000 CPU: 14741.1, 0.00290834/step Wall: 14741.1, 0.00290834/step, 3.5506 hours remaining, 213.507812 MB of memory in use. ENERGY: 5605000 662.1883 1909.1773 1850.3785 108.2819 -212859.0983 18128.0956 0.0000 0.0000 34595.8360 -155605.1407 299.4988 -190200.9767 -155509.3617 299.5921 -77.0778 -39.3850 560667.8318 4.8705 4.9217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5605000 PRESSURE: 5606000 55.7201 -10.8933 9.07261 -10.8924 226.274 -87.2568 9.07146 -87.2572 -173.424 GPRESSURE: 5606000 108.397 1.25406 -118.175 -55.4346 216.763 -123.288 -31.9952 -60.6 -125.231 PRESSAVG: 5606000 -6.07008 -6.63036 15.8883 -6.63039 -0.828615 9.38395 15.8883 9.38394 20.8208 GPRESSAVG: 5606000 -5.82724 -6.48477 16.1499 -6.58146 -0.879752 9.37908 16.3029 9.74546 20.667 TIMING: 5606000 CPU: 14743.7, 0.00260516/step Wall: 14743.7, 0.00260516/step, 3.17974 hours remaining, 213.507812 MB of memory in use. ENERGY: 5606000 602.5727 1896.6069 1847.7222 112.1990 -212888.1413 18071.5270 0.0000 0.0000 34514.8374 -155842.6759 298.7976 -190357.5134 -155751.2750 299.1746 36.1903 66.6432 561550.9493 4.6407 4.6533 PRESSURE: 5607000 -227.343 83.0764 69.4087 83.0761 -111.785 -95.1839 69.4087 -95.1855 -59.3688 GPRESSURE: 5607000 -189.232 98.9642 -87.0744 77.4245 -84.8391 -1.56073 126.723 -148.295 -16.6098 PRESSAVG: 5607000 5.90727 -9.24611 1.78892 -9.24609 25.0097 -21.7489 1.7889 -21.7489 -26.9097 GPRESSAVG: 5607000 5.7689 -9.7275 1.76334 -8.78426 24.9436 -21.8562 1.69547 -21.8421 -26.7919 TIMING: 5607000 CPU: 14746.3, 0.0026085/step Wall: 14746.3, 0.0026085/step, 3.18309 hours remaining, 213.507812 MB of memory in use. ENERGY: 5607000 658.1648 1842.6153 1827.8086 119.5466 -212971.2809 18230.6191 0.0000 0.0000 34545.0138 -155747.5128 299.0588 -190292.5266 -155650.0871 298.8081 -132.8324 -96.8936 562381.2308 1.3358 1.3068 PRESSURE: 5608000 -41.7201 43.9337 -53.8838 43.9331 -81.8111 84.878 -53.8847 84.8779 -5.02874 GPRESSURE: 5608000 -27.3975 76.2821 -0.265322 28.0765 0.125328 74.3922 -68.8889 122.608 -7.29174 PRESSAVG: 5608000 -15.9774 5.13527 -23.9713 5.13526 25.2269 13.5068 -23.9713 13.5068 -11.4874 GPRESSAVG: 5608000 -15.9213 5.76884 -23.7914 4.65536 25.1037 14.0461 -24.3697 13.5044 -11.5823 TIMING: 5608000 CPU: 14748.9, 0.00260816/step Wall: 14748.9, 0.00260816/step, 3.18195 hours remaining, 213.507812 MB of memory in use. ENERGY: 5608000 635.9829 1841.6573 1809.9746 109.9907 -212699.6904 17893.7104 0.0000 0.0000 34727.9798 -155680.3947 300.6428 -190408.3744 -155588.5442 299.1834 -42.8533 -11.5213 561563.3698 -0.7460 -0.8000 LDB: ============= START OF LOAD BALANCING ============== 14753.1 LDB: ============== END OF LOAD BALANCING =============== 14753.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14753.1 LDB: ============= START OF LOAD BALANCING ============== 14753.4 LDB: Largest compute 5797 load 0.025096 is 20.8% of average load 0.120380 LDB: Average compute 0.001355 is 1.1% of average load 0.120380 LDB: TIME 14753.4 LOAD: AVG 0.12038 MAX 0.170691 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.73 MB LDB: TIME 14753.4 LOAD: AVG 0.12038 MAX 0.170691 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.73 MB LDB: TIME 14753.4 LOAD: AVG 0.12038 MAX 0.170691 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.73 MB LDB: ============== END OF LOAD BALANCING =============== 14753.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14753.4 PRESSURE: 5609000 108.804 30.186 -2.39763 30.1861 105.741 -3.60193 -2.39909 -3.60281 -57.495 GPRESSURE: 5609000 208.577 101.65 53.7756 3.48997 112.009 7.45472 -59.1903 -29.5359 -60.6299 PRESSAVG: 5609000 5.3121 -13.1518 -29.2824 -13.1518 -9.04486 12.4853 -29.2825 12.4853 -12.4081 GPRESSAVG: 5609000 5.13971 -13.4845 -29.2771 -13.2031 -8.7157 11.9558 -29.1027 12.5931 -12.4316 TIMING: 5609000 CPU: 14751.6, 0.00263298/step Wall: 14751.6, 0.00263298/step, 3.2115 hours remaining, 211.527344 MB of memory in use. ENERGY: 5609000 615.2226 1844.8561 1862.0712 95.5825 -212910.1854 18306.6522 0.0000 0.0000 34678.9899 -155506.8110 300.2187 -190185.8010 -155417.8290 299.9449 52.3500 86.6523 562807.3787 -5.3803 -5.3359 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5610000 WRITING COORDINATES TO RESTART FILE AT STEP 5610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5610000 52.2877 130.639 -245.449 130.638 18.2172 127.555 -245.449 127.553 -65.8972 GPRESSURE: 5610000 7.62517 142.951 -221.088 61.591 117.528 139.06 -194.675 140.467 -19.5822 PRESSAVG: 5610000 -3.87803 9.35355 15.8984 9.35354 25.7284 15.1166 15.8984 15.1166 -11.4815 GPRESSAVG: 5610000 -3.78062 9.25546 15.9811 9.5 25.816 15.1768 15.4358 15.0353 -11.308 TIMING: 5610000 CPU: 14754.3, 0.00274686/step Wall: 14754.3, 0.00274686/step, 3.34964 hours remaining, 211.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5610000 649.6335 1868.0354 1867.5915 108.8344 -212982.8617 18264.8399 0.0000 0.0000 34679.4784 -155544.4488 300.2229 -190223.9271 -155453.9083 299.6906 1.5359 35.1905 562782.3043 3.4563 3.5758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5610000 PRESSURE: 5611000 36.7557 201.484 16.6228 201.485 64.2843 -36.1404 16.623 -36.1417 27.9677 GPRESSURE: 5611000 72.957 116.346 5.70721 268.708 133.761 -27.5109 76.2199 5.91009 22.1705 PRESSAVG: 5611000 18.0635 -22.1017 -7.23956 -22.1017 9.77082 -8.88125 -7.23956 -8.8812 -6.871 GPRESSAVG: 5611000 18.2401 -22.0484 -7.12378 -22.4582 9.57095 -8.95935 -7.27094 -8.77387 -6.82563 TIMING: 5611000 CPU: 14756.9, 0.00262372/step Wall: 14756.9, 0.00262372/step, 3.19875 hours remaining, 211.781250 MB of memory in use. ENERGY: 5611000 616.9994 1808.8113 1821.3587 101.8651 -213085.7028 18376.4001 0.0000 0.0000 34696.4122 -155663.8561 300.3695 -190360.2683 -155564.9681 299.5560 43.0026 76.2961 562127.4501 6.9878 6.9951 PRESSURE: 5612000 -35.6492 -81.072 37.4807 -81.0716 -83.5288 138.961 37.4796 138.962 230.898 GPRESSURE: 5612000 17.345 -136.5 31.6223 -87.8625 -58.5361 64.7833 -31.2844 103.514 248.083 PRESSAVG: 5612000 -22.6372 -6.33328 23.0473 -6.33329 27.8237 -3.47819 23.0474 -3.47821 -8.1647 GPRESSAVG: 5612000 -22.5886 -6.20116 22.9769 -6.17974 27.657 -3.43061 22.9262 -3.10078 -7.942 TIMING: 5612000 CPU: 14759.6, 0.00262573/step Wall: 14759.6, 0.00262573/step, 3.20048 hours remaining, 211.781250 MB of memory in use. ENERGY: 5612000 647.9075 1876.5433 1854.2216 109.2021 -212961.7263 18242.8542 0.0000 0.0000 34526.0692 -155704.9285 298.8948 -190230.9977 -155613.6027 299.3001 37.2401 68.9640 562596.3143 -0.9927 -0.9579 LDB: ============= START OF LOAD BALANCING ============== 14763.7 LDB: ============== END OF LOAD BALANCING =============== 14763.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14763.7 LDB: ============= START OF LOAD BALANCING ============== 14764 LDB: Largest compute 5798 load 0.024891 is 20.7% of average load 0.120372 LDB: Average compute 0.001361 is 1.1% of average load 0.120372 LDB: TIME 14764 LOAD: AVG 0.120372 MAX 0.169264 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 14764 LOAD: AVG 0.120372 MAX 0.169264 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 14764 LOAD: AVG 0.120372 MAX 0.169264 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: ============== END OF LOAD BALANCING =============== 14764 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14764 PRESSURE: 5613000 -132.986 -118.311 53.8233 -118.312 -64.7319 45.3713 53.822 45.373 95.4463 GPRESSURE: 5613000 -108.506 -93.2237 3.69476 -152.888 16.2181 108.915 63.5457 -49.9866 88.7264 PRESSAVG: 5613000 9.42803 -18.4398 9.98816 -18.4398 -28.0554 15.9641 9.98813 15.9641 33.6529 GPRESSAVG: 5613000 9.34264 -18.2088 9.52771 -18.2412 -27.9055 16.1349 10.1638 15.8579 33.4106 TIMING: 5613000 CPU: 14762.2, 0.00263115/step Wall: 14762.2, 0.00263115/step, 3.20634 hours remaining, 210.558594 MB of memory in use. ENERGY: 5613000 624.9312 1845.8673 1807.9511 102.8285 -212804.2557 17979.1295 0.0000 0.0000 34786.2449 -155657.3033 301.1472 -190443.5482 -155565.1587 299.4876 -34.0904 -1.1871 561802.1313 5.0085 4.9492 PRESSURE: 5614000 -194.85 -147.738 -18.177 -147.739 -131.481 62.092 -18.1773 62.091 78.5391 GPRESSURE: 5614000 -156.057 -69.2181 -27.949 -129.761 -90.4801 48.9533 20.3176 65.5257 108.649 PRESSAVG: 5614000 23.2876 9.26024 -9.95073 9.26026 -28.6817 18.4765 -9.95074 18.4765 20.9562 GPRESSAVG: 5614000 23.0829 8.97693 -9.45127 9.30787 -28.3839 18.3265 -10.1417 17.9226 20.9205 TIMING: 5614000 CPU: 14764.8, 0.00261406/step Wall: 14764.8, 0.00261406/step, 3.1848 hours remaining, 210.761719 MB of memory in use. ENERGY: 5614000 645.8850 1915.7213 1836.5014 99.6738 -212816.1130 18106.9262 0.0000 0.0000 34834.2106 -155377.1948 301.5624 -190211.4053 -155281.2397 300.0735 -82.5972 -45.9625 561603.8106 5.1874 5.2065 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5615000 WRITING COORDINATES TO RESTART FILE AT STEP 5615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5615000 41.3884 -24.2105 -86.9636 -24.21 60.1824 -15.6734 -86.9643 -15.6727 80.4333 GPRESSURE: 5615000 110.637 10.8502 -81.4448 -52.1331 66.7087 78.4671 -84.4765 -27.6314 99.893 PRESSAVG: 5615000 -16.9908 -12.7534 -24.5084 -12.7534 17.6433 4.52116 -24.5084 4.52115 2.11866 GPRESSAVG: 5615000 -16.9452 -12.4881 -24.464 -12.9539 17.4477 4.31744 -24.3708 4.39603 2.09797 TIMING: 5615000 CPU: 14767.4, 0.00262953/step Wall: 14767.4, 0.00262953/step, 3.20291 hours remaining, 210.886719 MB of memory in use. ENERGY: 5615000 680.4342 1897.3905 1832.4165 114.7261 -213212.8871 18438.7497 0.0000 0.0000 34633.8012 -155615.3689 299.8275 -190249.1701 -155530.2466 300.2573 60.6680 92.4128 561186.9967 0.9237 0.8668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5615000 WRITING VELOCITIES TO RESTART FILE AT STEP 5615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5616000 -102.907 -110.079 -104.86 -110.08 -123.27 -88.5967 -104.86 -88.5959 -57.4466 GPRESSURE: 5616000 -108.587 -40.6394 -91.1541 -169.484 -93.697 -32.9461 -103.887 -159.158 6.78186 PRESSAVG: 5616000 -54.9326 -20.8641 16.0586 -20.8641 25.5748 -4.20338 16.0586 -4.20343 22.0938 GPRESSAVG: 5616000 -54.7787 -20.7357 16.0719 -21.3504 25.5163 -4.19551 16.3707 -3.99649 22.1672 TIMING: 5616000 CPU: 14770.1, 0.00261476/step Wall: 14770.1, 0.00261476/step, 3.1842 hours remaining, 210.886719 MB of memory in use. ENERGY: 5616000 620.7275 1955.8712 1818.2635 100.4302 -212689.2239 18063.8461 0.0000 0.0000 34499.1487 -155630.9365 298.6618 -190130.0853 -155537.8578 299.3129 -94.5413 -65.1674 563706.3519 -2.4213 -2.3651 LDB: ============= START OF LOAD BALANCING ============== 14774.2 LDB: ============== END OF LOAD BALANCING =============== 14774.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14774.2 LDB: ============= START OF LOAD BALANCING ============== 14774.5 LDB: Largest compute 5797 load 0.025203 is 20.9% of average load 0.120334 LDB: Average compute 0.001355 is 1.1% of average load 0.120334 LDB: TIME 14774.5 LOAD: AVG 0.120334 MAX 0.169146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.582 MB LDB: TIME 14774.5 LOAD: AVG 0.120334 MAX 0.169146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: TIME 14774.5 LOAD: AVG 0.120334 MAX 0.169146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14774.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14774.5 PRESSURE: 5617000 63.1706 35.9846 39.2855 35.9841 -187.367 98.4954 39.2849 98.4951 -77.0254 GPRESSURE: 5617000 96.9357 36.3127 106.704 78.0265 -103.758 133.443 -8.18384 79.0163 -88.3748 PRESSAVG: 5617000 23.0626 6.71289 -14.5859 6.71288 19.1992 -7.56489 -14.5859 -7.56494 -3.08543 GPRESSAVG: 5617000 22.7841 6.47971 -14.6723 6.91165 19.4954 -7.44054 -14.9187 -7.80622 -2.9977 TIMING: 5617000 CPU: 14772.7, 0.00262393/step Wall: 14772.7, 0.00262393/step, 3.19464 hours remaining, 209.843750 MB of memory in use. ENERGY: 5617000 634.2041 1892.1093 1814.6132 114.1263 -212734.6429 17906.5374 0.0000 0.0000 34662.4263 -155710.6264 300.0753 -190373.0527 -155619.2654 299.4472 -67.0740 -31.7325 559941.3990 13.0588 13.0939 PRESSURE: 5618000 284.055 5.6697 -149.805 5.66832 -8.69055 -202.55 -149.805 -202.549 179.532 GPRESSURE: 5618000 300.028 3.45853 -219.999 64.9011 53.9729 -277.71 -17.4858 -179.509 196.896 PRESSAVG: 5618000 -11.8217 33.5516 -5.02084 33.5517 5.37164 -8.6454 -5.02088 -8.64543 -1.17402 GPRESSAVG: 5618000 -11.556 33.548 -5.18106 34.1435 5.25034 -8.9336 -4.95408 -8.38739 -1.1537 TIMING: 5618000 CPU: 14775.3, 0.00261199/step Wall: 14775.3, 0.00261199/step, 3.17937 hours remaining, 210.046875 MB of memory in use. ENERGY: 5618000 621.4136 1906.0400 1858.1014 107.1010 -213490.0087 18489.5762 0.0000 0.0000 34298.5314 -156209.2452 296.9250 -190507.7766 -156111.4737 298.4372 151.6321 183.6323 560903.2151 -2.5414 -2.4865 PRESSURE: 5619000 82.4748 17.431 -18.0262 17.4311 295.048 67.9371 -18.0244 67.9394 -74.3243 GPRESSURE: 5619000 71.8348 22.6682 -86.1966 41.877 322.8 51.2322 108.096 151.879 -0.347197 PRESSAVG: 5619000 -42.8061 6.52743 -26.8153 6.52745 -1.01858 -43.3428 -26.8153 -43.3428 66.5602 GPRESSAVG: 5619000 -42.8131 7.43362 -26.7682 5.89098 -1.10371 -42.8341 -27.0903 -43.7748 66.8141 TIMING: 5619000 CPU: 14777.9, 0.00261013/step Wall: 14777.9, 0.00261013/step, 3.17638 hours remaining, 210.046875 MB of memory in use. ENERGY: 5619000 646.3305 1891.1922 1857.0817 113.5628 -213623.6006 18514.3208 0.0000 0.0000 34565.1225 -156035.9902 299.2329 -190601.1127 -155939.5688 297.9626 101.0663 131.4293 562803.0504 7.5785 7.6324 PRESSURE: 5620000 43.027 102.693 -92.7601 102.693 68.6175 151.954 -92.7612 151.953 -219.186 GPRESSURE: 5620000 51.7648 21.2616 22.9878 145.293 134.083 184.05 -89.1811 224.029 -191.041 PRESSAVG: 5620000 -11.2218 25.7897 19.4265 25.7897 -1.35443 -6.51614 19.4265 -6.51615 19.7948 GPRESSAVG: 5620000 -11.2811 25.2096 19.6745 26.1383 -1.65005 -7.09358 19.4552 -6.10178 19.8171 TIMING: 5620000 CPU: 14780.5, 0.00261241/step Wall: 14780.5, 0.00261241/step, 3.17844 hours remaining, 210.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5620000 652.8404 1856.3606 1806.1418 109.7248 -213117.7937 18071.2998 0.0000 0.0000 34440.1098 -156181.3164 298.1507 -190621.4262 -156087.7825 297.9260 -35.8472 -1.7311 560142.2214 2.4062 2.2953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5620000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5620000 WRITING COORDINATES TO RESTART FILE AT STEP 5620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14784.7 LDB: ============== END OF LOAD BALANCING =============== 14784.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14784.7 LDB: ============= START OF LOAD BALANCING ============== 14785 LDB: Largest compute 5798 load 0.024697 is 20.5% of average load 0.120397 LDB: Average compute 0.001357 is 1.1% of average load 0.120397 LDB: TIME 14785 LOAD: AVG 0.120397 MAX 0.170532 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 14785 LOAD: AVG 0.120397 MAX 0.170532 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 14785 LOAD: AVG 0.120397 MAX 0.170532 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 14785 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14785 PRESSURE: 5621000 52.9778 -120.248 35.6366 -120.248 281.784 185.337 35.6362 185.337 -103.247 GPRESSURE: 5621000 88.3952 -71.0854 -2.0704 -131.232 349.831 192.438 43.8051 180.177 -106.097 PRESSAVG: 5621000 7.747 13.2824 3.04189 13.2823 -4.30827 22.1169 3.04189 22.1168 -10.0589 GPRESSAVG: 5621000 7.75308 13.2056 2.58724 13.248 -4.02397 22.3672 3.38432 21.8268 -10.3379 TIMING: 5621000 CPU: 14783.2, 0.00269624/step Wall: 14783.2, 0.00269624/step, 3.27967 hours remaining, 210.757812 MB of memory in use. ENERGY: 5621000 620.2705 1892.9848 1865.8099 100.8764 -213110.8549 18158.9507 0.0000 0.0000 34420.9860 -156050.9765 297.9851 -190471.9626 -155950.4830 297.9371 77.1715 110.7100 560004.6381 -2.2067 -2.2029 PRESSURE: 5622000 -290.06 -6.83307 101.495 -6.83228 64.3681 -66.5863 101.495 -66.5856 10.1554 GPRESSURE: 5622000 -206.938 35.6161 8.51626 -18.3735 105.447 -22.2529 103.097 -55.3092 -16.6047 PRESSAVG: 5622000 44.0363 -28.7636 27.8147 -28.7636 -38.9422 -2.55111 27.8148 -2.55112 -0.639667 GPRESSAVG: 5622000 44.1182 -28.8228 28.1047 -28.4894 -39.231 -2.48806 27.7577 -2.3002 -0.33415 TIMING: 5622000 CPU: 14785.8, 0.00261486/step Wall: 14785.8, 0.00261486/step, 3.17996 hours remaining, 210.960938 MB of memory in use. ENERGY: 5622000 604.9376 1821.5864 1831.7262 107.4413 -212787.6115 18080.5593 0.0000 0.0000 34466.7133 -155874.6472 298.3810 -190341.3605 -155780.1845 298.6367 -71.8456 -39.3649 563316.0968 1.4848 1.5177 PRESSURE: 5623000 -112.764 82.7027 -142.178 82.7024 -6.42877 116.566 -142.177 116.564 -145.565 GPRESSURE: 5623000 -54.3045 35.4306 -103.32 153.707 16.2765 74.4023 -118.96 118.041 -112.707 PRESSAVG: 5623000 22.8465 -1.36162 3.11824 -1.36163 -27.4775 -8.66192 3.11825 -8.66188 -10.1943 GPRESSAVG: 5623000 22.6401 -1.46159 3.25545 -1.2021 -27.5056 -9.11431 3.70732 -8.23265 -10.1367 TIMING: 5623000 CPU: 14788.4, 0.00260924/step Wall: 14788.4, 0.00260924/step, 3.1724 hours remaining, 210.960938 MB of memory in use. ENERGY: 5623000 596.2687 1843.9729 1824.3035 110.3119 -213107.1265 18142.8671 0.0000 0.0000 34683.3035 -155906.0990 300.2560 -190589.4025 -155801.6054 298.6998 -88.2528 -50.2449 562029.9737 -4.9418 -5.0007 PRESSURE: 5624000 137.85 117.025 45.358 117.026 37.572 216.875 45.3574 216.876 123.902 GPRESSURE: 5624000 139.949 70.019 100.847 67.1256 112.936 177.753 16.0108 210.67 160.084 PRESSAVG: 5624000 12.5444 5.22093 0.794856 5.22094 1.18886 -3.16954 0.79483 -3.16956 1.18215 GPRESSAVG: 5624000 12.5359 5.45357 0.83189 4.52056 1.30755 -2.84405 0.142314 -3.8378 1.25594 TIMING: 5624000 CPU: 14791.1, 0.00261444/step Wall: 14791.1, 0.00261444/step, 3.178 hours remaining, 210.960938 MB of memory in use. ENERGY: 5624000 618.2166 1871.9108 1852.9145 107.4090 -213226.0629 18281.2523 0.0000 0.0000 34591.9146 -155902.4451 299.4649 -190494.3597 -155810.4959 299.0378 99.7745 137.6562 562366.1098 4.9718 5.0331 LDB: ============= START OF LOAD BALANCING ============== 14795.2 LDB: ============== END OF LOAD BALANCING =============== 14795.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14795.2 LDB: ============= START OF LOAD BALANCING ============== 14795.5 LDB: Largest compute 5797 load 0.024679 is 20.5% of average load 0.120379 LDB: Average compute 0.001356 is 1.1% of average load 0.120379 LDB: TIME 14795.5 LOAD: AVG 0.120379 MAX 0.169294 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 14795.5 LOAD: AVG 0.120379 MAX 0.169294 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: TIME 14795.5 LOAD: AVG 0.120379 MAX 0.169294 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14795.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14795.5 PRESSURE: 5625000 -10.1014 94.1542 -28.2829 94.1548 142.802 2.69159 -28.2815 2.69163 63.7055 GPRESSURE: 5625000 47.0064 146.513 -47.3611 107.571 186.034 -12.6615 -2.48023 83.9096 60.8266 PRESSAVG: 5625000 9.08691 -5.99524 -22.6701 -5.99522 -44.0744 12.1214 -22.6702 12.1214 11.5364 GPRESSAVG: 5625000 8.86111 -6.7251 -22.3661 -5.15919 -43.8883 11.7158 -22.6624 12.9142 11.4626 TIMING: 5625000 CPU: 14793.7, 0.00262347/step Wall: 14793.7, 0.00262347/step, 3.18825 hours remaining, 210.882812 MB of memory in use. ENERGY: 5625000 603.3265 1880.6766 1847.1761 114.8870 -213260.4053 18405.5625 0.0000 0.0000 34449.5656 -155959.2110 298.2325 -190408.7767 -155869.4701 298.4607 65.4687 97.9558 563393.7536 -7.8170 -7.8549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5625000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5625000 WRITING COORDINATES TO RESTART FILE AT STEP 5625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5626000 7.04445 -102.464 43.0315 -102.465 38.2597 -189.183 43.0321 -189.184 -228.45 GPRESSURE: 5626000 45.2832 -111.89 13.6102 -131.057 36.8246 -171.326 89.4167 -114.73 -169.695 PRESSAVG: 5626000 -3.60611 -27.0415 25.8914 -27.0415 33.3636 -30.6515 25.8915 -30.6515 -13.2447 GPRESSAVG: 5626000 -3.65278 -26.9264 25.804 -27.3618 33.4926 -30.2648 25.8621 -31.042 -13.2813 TIMING: 5626000 CPU: 14796.3, 0.00264324/step Wall: 14796.3, 0.00264324/step, 3.21154 hours remaining, 210.882812 MB of memory in use. ENERGY: 5626000 638.2141 1863.0301 1867.1249 122.2165 -213230.0452 18167.9041 0.0000 0.0000 34516.7944 -156054.7611 298.8145 -190571.5555 -155955.5084 298.2615 -61.0487 -29.1957 561241.2685 5.5043 5.5195 PRESSURE: 5627000 -372.089 -322.626 151.373 -322.627 -134.464 -101.358 151.374 -101.358 -241.229 GPRESSURE: 5627000 -302.931 -325.958 106.778 -356.22 -55.6691 -65.7249 83.5735 -106.605 -272.552 PRESSAVG: 5627000 -17.3234 -25.1442 13.9867 -25.1442 9.34712 -9.1302 13.9867 -9.13025 20.1857 GPRESSAVG: 5627000 -17.6052 -24.678 13.7433 -25.1928 9.39624 -8.88789 14.0192 -8.99716 20.2049 TIMING: 5627000 CPU: 14798.9, 0.00261448/step Wall: 14798.9, 0.00261448/step, 3.17587 hours remaining, 210.882812 MB of memory in use. ENERGY: 5627000 663.2568 1881.0883 1830.8468 110.5001 -213185.7012 17932.9327 0.0000 0.0000 34523.5336 -156243.5430 298.8729 -190767.0765 -156144.9003 298.2894 -249.2606 -210.3839 561680.7227 4.0698 3.9986 PRESSURE: 5628000 -337.158 66.5504 -108.943 66.5507 -367.051 -0.524716 -108.943 -0.525912 -88.562 GPRESSURE: 5628000 -331.384 7.24917 -60.5559 117.358 -314.079 -38.995 -121.071 -29.8669 -48.7575 PRESSAVG: 5628000 13.5327 21.6081 2.14312 21.6081 -20.7838 13.0981 2.14315 13.0981 2.78264 GPRESSAVG: 5628000 13.588 21.7508 1.9921 21.5365 -20.9631 12.834 2.15429 12.921 2.74909 TIMING: 5628000 CPU: 14801.6, 0.0026124/step Wall: 14801.6, 0.0026124/step, 3.17262 hours remaining, 210.882812 MB of memory in use. ENERGY: 5628000 610.0448 1912.8494 1827.2247 100.0338 -212817.6311 17817.0214 0.0000 0.0000 34658.2182 -155892.2387 300.0389 -190550.4570 -155788.6104 298.4070 -264.2569 -231.4068 562365.0199 -1.4895 -1.5420 LDB: ============= START OF LOAD BALANCING ============== 14805.7 LDB: ============== END OF LOAD BALANCING =============== 14805.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14805.7 LDB: ============= START OF LOAD BALANCING ============== 14806 LDB: Largest compute 5798 load 0.024116 is 20.0% of average load 0.120326 LDB: Average compute 0.001351 is 1.1% of average load 0.120326 LDB: TIME 14806 LOAD: AVG 0.120326 MAX 0.169073 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.488 MB LDB: TIME 14806 LOAD: AVG 0.120326 MAX 0.169073 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: TIME 14806 LOAD: AVG 0.120326 MAX 0.169073 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: ============== END OF LOAD BALANCING =============== 14806 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14806 PRESSURE: 5629000 -236.532 57.4949 60.082 57.4959 21.7922 36.5987 60.0808 36.5974 -43.5641 GPRESSURE: 5629000 -287.303 15.1483 136.753 72.0194 134.632 130.829 -18.5127 -25.316 -10.3116 PRESSAVG: 5629000 -27.38 -13.112 -11.2147 -13.112 19.8161 -21.4097 -11.2146 -21.4096 -8.32099 GPRESSAVG: 5629000 -27.306 -13.5133 -10.6755 -13.0069 19.9201 -20.7668 -11.229 -21.5975 -8.31018 TIMING: 5629000 CPU: 14804.2, 0.00263336/step Wall: 14804.2, 0.00263336/step, 3.19733 hours remaining, 212.347656 MB of memory in use. ENERGY: 5629000 641.8117 1933.2901 1836.9617 101.7029 -212548.6950 18074.5692 0.0000 0.0000 34286.3774 -155673.9821 296.8198 -189960.3595 -155578.7481 299.3418 -86.1014 -54.3274 562948.6570 -5.2950 -5.2320 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5630000 WRITING COORDINATES TO RESTART FILE AT STEP 5630000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5630000 -10.722 98.6185 -100.889 98.6178 10.0489 -104.208 -100.89 -104.209 -12.3296 GPRESSURE: 5630000 17.0027 96.2028 -62.1329 139.406 33.9345 -34.506 -173.779 -162.115 37.232 PRESSAVG: 5630000 -11.2147 14.3076 -9.79205 14.3077 17.6281 -4.15588 -9.79204 -4.1559 9.94249 GPRESSAVG: 5630000 -11.1985 14.5689 -10.1336 14.2838 17.7336 -4.2113 -9.59494 -4.34332 10.0361 TIMING: 5630000 CPU: 14806.8, 0.00264576/step Wall: 14806.8, 0.00264576/step, 3.21165 hours remaining, 212.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5630000 606.6866 1840.6677 1853.1304 96.5876 -213141.7472 18249.9616 0.0000 0.0000 34527.3995 -155967.3138 298.9064 -190494.7132 -155872.1280 299.2219 -4.3342 29.3897 562884.6561 5.4520 5.5237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5630000 WRITING VELOCITIES TO RESTART FILE AT STEP 5630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5631000 2.61664 15.3124 19.2259 15.3126 -32.7023 10.1561 19.2266 10.1557 -36.2514 GPRESSURE: 5631000 72.0592 -30.5155 -12.9453 36.7795 0.569252 18.1024 18.0695 43.0844 -34.6817 PRESSAVG: 5631000 -22.5742 -27.5484 -2.74473 -27.5483 21.8464 7.42061 -2.74471 7.42059 23.6075 GPRESSAVG: 5631000 -22.6301 -27.8197 -2.02599 -27.1641 21.9265 7.17783 -2.79725 8.02296 23.4555 TIMING: 5631000 CPU: 14809.5, 0.00263805/step Wall: 14809.5, 0.00263805/step, 3.20157 hours remaining, 212.347656 MB of memory in use. ENERGY: 5631000 642.3600 1904.5555 1847.2507 96.2148 -213198.0483 18412.9566 0.0000 0.0000 34455.2243 -155839.4863 298.2815 -190294.7107 -155755.2727 298.8792 -22.1124 12.6489 563453.6777 7.6266 7.5840 PRESSURE: 5632000 16.5438 66.806 8.96019 66.8055 -118.37 -13.4152 8.96001 -13.413 129.691 GPRESSURE: 5632000 63.3197 57.0106 -39.2036 107.689 -68.1525 14.5638 -49.0293 -89.7809 126.241 PRESSAVG: 5632000 20.8246 28.4342 -22.1309 28.4342 -13.223 6.72062 -22.1309 6.72062 12.8189 GPRESSAVG: 5632000 20.9971 28.4869 -22.9049 28.5062 -13.3572 6.5552 -22.1441 6.51328 12.9053 TIMING: 5632000 CPU: 14812.1, 0.00261794/step Wall: 14812.1, 0.00261794/step, 3.17644 hours remaining, 212.347656 MB of memory in use. ENERGY: 5632000 625.9035 1879.8130 1864.2773 109.1235 -213059.4076 18328.4974 0.0000 0.0000 34295.9802 -155955.8126 296.9029 -190251.7928 -155857.6657 299.0203 9.2880 40.4695 561879.3910 6.8068 6.8484 LDB: ============= START OF LOAD BALANCING ============== 14816.2 LDB: ============== END OF LOAD BALANCING =============== 14816.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14816.2 LDB: ============= START OF LOAD BALANCING ============== 14816.5 LDB: Largest compute 5797 load 0.024517 is 20.3% of average load 0.120508 LDB: Average compute 0.001352 is 1.1% of average load 0.120508 LDB: TIME 14816.5 LOAD: AVG 0.120508 MAX 0.169425 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 14816.5 LOAD: AVG 0.120508 MAX 0.169425 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 14816.5 LOAD: AVG 0.120508 MAX 0.169425 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14816.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14816.5 PRESSURE: 5633000 -134.432 4.87287 74.1206 4.87346 -231.006 -20.4859 74.12 -20.4866 -75.3542 GPRESSURE: 5633000 -117.702 -27.6449 52.95 29.3644 -153.063 67.6427 133.368 -99.2417 -62.9341 PRESSAVG: 5633000 53.4669 0.464456 11.1336 0.464446 -35.2832 5.4567 11.1336 5.45669 -14.5461 GPRESSAVG: 5633000 53.1062 0.626705 11.243 0.303567 -35.335 5.90621 11.3828 5.34082 -14.5688 TIMING: 5633000 CPU: 14814.7, 0.00262768/step Wall: 14814.7, 0.00262768/step, 3.18752 hours remaining, 212.101562 MB of memory in use. ENERGY: 5633000 630.1994 1892.6806 1847.4210 106.3627 -212978.1569 18001.9314 0.0000 0.0000 34470.5733 -156028.9885 298.4144 -190499.5618 -155928.3659 298.5450 -146.9307 -111.2329 561392.8126 1.2126 1.0675 PRESSURE: 5634000 -133.852 20.1656 -3.95563 20.1661 -90.87 207.956 -3.95614 207.956 -103.456 GPRESSURE: 5634000 -109.638 7.98923 -12.693 110.604 -27.9332 243.677 -6.68969 199.107 -105.244 PRESSAVG: 5634000 34.0246 6.95441 15.3485 6.95433 -34.5397 -25.928 15.3485 -25.928 11.094 GPRESSAVG: 5634000 34.1554 6.96884 15.7088 6.20938 -34.6426 -26.1549 15.0835 -25.9359 11.0488 TIMING: 5634000 CPU: 14817.3, 0.00262356/step Wall: 14817.3, 0.00262356/step, 3.18179 hours remaining, 212.359375 MB of memory in use. ENERGY: 5634000 614.3842 1923.9494 1845.2037 109.5208 -213049.3785 17997.3075 0.0000 0.0000 34590.3144 -155968.6985 299.4510 -190559.0130 -155882.3801 299.1542 -109.3927 -80.9386 561458.5169 3.5263 3.5205 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5635000 WRITING COORDINATES TO RESTART FILE AT STEP 5635000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5635000 -171.307 -103.901 -116.168 -103.901 -177.881 91.8255 -116.166 91.8265 -389.738 GPRESSURE: 5635000 -155.802 -47.4854 -118.113 -62.2066 -204.875 7.02018 -123.471 112.331 -272.53 PRESSAVG: 5635000 11.6462 10.2472 1.39801 10.2472 -22.0865 28.6615 1.398 28.6615 13.4049 GPRESSAVG: 5635000 11.4854 10.1878 0.926439 10.5269 -21.9844 28.989 1.46772 28.6274 13.3918 TIMING: 5635000 CPU: 14820, 0.00266337/step Wall: 14820, 0.00266337/step, 3.22934 hours remaining, 212.414062 MB of memory in use. ENERGY: 5635000 684.7353 1921.9453 1806.7651 111.4021 -212538.1003 17795.8326 0.0000 0.0000 34533.9775 -155683.4424 298.9633 -190217.4199 -155585.4796 299.5326 -246.3085 -211.0689 563015.2440 0.9882 0.9643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5635000 WRITING VELOCITIES TO RESTART FILE AT STEP 5635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5636000 -100.74 -9.26856 100.465 -9.26859 -63.3151 83.4778 100.466 83.4775 48.8807 GPRESSURE: 5636000 -38.2985 31.0324 -12.0149 -19.3189 -63.625 135.758 151.446 98.0137 86.5792 PRESSAVG: 5636000 5.49716 -19.9926 11.1569 -19.9926 16.1569 -36.5671 11.1569 -36.5671 -21.9894 GPRESSAVG: 5636000 5.66008 -20.0126 11.5593 -20.1027 15.9166 -37.1723 11.4065 -36.5372 -21.9294 TIMING: 5636000 CPU: 14822.6, 0.00261884/step Wall: 14822.6, 0.00261884/step, 3.17461 hours remaining, 212.414062 MB of memory in use. ENERGY: 5636000 645.1279 1859.6668 1838.5382 112.3149 -212948.6159 18175.7874 0.0000 0.0000 34440.8504 -155876.3303 298.1571 -190317.1806 -155778.5507 299.4004 -38.3913 -5.1148 561353.9636 -0.1118 -0.1176 LDB: ============= START OF LOAD BALANCING ============== 14826.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14826.8 LDB: =============== DONE WITH MIGRATION ================ 14826.8 LDB: ============= START OF LOAD BALANCING ============== 14827 LDB: Largest compute 5798 load 0.024170 is 20.1% of average load 0.120435 LDB: Average compute 0.001354 is 1.1% of average load 0.120435 LDB: TIME 14827 LOAD: AVG 0.120435 MAX 0.169157 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.867 MB LDB: TIME 14827 LOAD: AVG 0.120435 MAX 0.169157 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.938 MB LDB: TIME 14827 LOAD: AVG 0.120435 MAX 0.169157 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.938 MB LDB: ============== END OF LOAD BALANCING =============== 14827 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14827 PRESSURE: 5637000 14.9135 -92.511 56.6222 -92.5108 183.722 189.22 56.6229 189.22 158.912 GPRESSURE: 5637000 48.9303 -50.3744 113.051 -74.8023 262.219 142.312 31.4211 109.424 151.362 PRESSAVG: 5637000 -18.0946 2.0448 -15.8526 2.04484 7.36292 42.8233 -15.8526 42.8233 21.777 GPRESSAVG: 5637000 -18.2915 1.98015 -16.4701 2.25577 7.35304 43.2354 -15.9827 42.3231 21.9426 TIMING: 5637000 CPU: 14825.2, 0.00262599/step Wall: 14825.2, 0.00262599/step, 3.18256 hours remaining, 211.062500 MB of memory in use. ENERGY: 5637000 647.8446 1887.1268 1842.0534 105.3840 -212968.3068 18286.6680 0.0000 0.0000 34653.2482 -155545.9820 299.9958 -190199.2301 -155450.4693 299.6338 119.1824 154.1703 560023.3678 3.6818 3.6680 PRESSURE: 5638000 -305.299 67.6899 150.406 67.6911 -146.694 90.5883 150.406 90.5893 -324.66 GPRESSURE: 5638000 -295.005 50.8587 60.1834 50.6057 -75.406 171.773 63.2655 122.285 -308.035 PRESSAVG: 5638000 -3.48473 15.8933 6.94173 15.8933 -25.7677 3.6667 6.94172 3.66668 19.4566 GPRESSAVG: 5638000 -3.33826 15.9649 7.40474 15.9918 -25.7812 3.53608 6.54042 3.99474 19.2412 TIMING: 5638000 CPU: 14827.9, 0.00262658/step Wall: 14827.9, 0.00262658/step, 3.18254 hours remaining, 211.519531 MB of memory in use. ENERGY: 5638000 659.3673 1883.2015 1831.0098 103.9602 -212655.4815 17855.9697 0.0000 0.0000 34379.9812 -155941.9918 297.6301 -190321.9730 -155850.6398 299.2951 -258.8843 -226.1485 562235.3350 -3.2653 -3.2927 PRESSURE: 5639000 -96.4602 131.889 47.7774 131.889 166.283 46.1396 47.7787 46.1376 -204.885 GPRESSURE: 5639000 -23.692 234.85 -1.57197 119.127 170.08 74.9658 22.7997 12.4837 -172.943 PRESSAVG: 5639000 -14.3823 8.96983 -14.8517 8.96983 -4.77553 -13.5271 -14.8516 -13.5271 6.9985 GPRESSAVG: 5639000 -14.538 9.32819 -15.3218 8.9737 -4.583 -13.4726 -14.5281 -13.3852 6.95938 TIMING: 5639000 CPU: 14830.5, 0.00261673/step Wall: 14830.5, 0.00261673/step, 3.16988 hours remaining, 211.519531 MB of memory in use. ENERGY: 5639000 651.5747 1896.9305 1818.9492 102.4486 -212819.2495 18224.6927 0.0000 0.0000 34404.9534 -155719.7002 297.8463 -190124.6537 -155623.9143 298.0281 -45.0208 -8.8517 562328.3458 -4.0531 -4.0539 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5640000 WRITING COORDINATES TO RESTART FILE AT STEP 5640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5640000 -166.536 100.214 -4.78635 100.213 -24.9715 120.829 -4.78653 120.83 -228.397 GPRESSURE: 5640000 -173.337 125.538 -17.3877 84.7568 -17.3353 34.2191 -12.3606 154.877 -117.114 PRESSAVG: 5640000 -15.0805 33.7923 10.2869 33.7923 31.4396 -9.2757 10.2869 -9.27573 11.7986 GPRESSAVG: 5640000 -15.1436 34.0607 10.1851 33.4795 31.411 -9.14181 10.3855 -9.53101 11.9168 TIMING: 5640000 CPU: 14833.1, 0.00264813/step Wall: 14833.1, 0.00264813/step, 3.20718 hours remaining, 211.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5640000 651.0109 1874.0737 1821.7480 108.6924 -212480.7244 17814.5794 0.0000 0.0000 34780.6250 -155429.9950 301.0985 -190210.6200 -155340.5472 299.3339 -139.9684 -102.5954 561597.7350 9.3859 9.3947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5640000 LDB: ============= START OF LOAD BALANCING ============== 14837.3 LDB: ============== END OF LOAD BALANCING =============== 14837.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14837.3 LDB: ============= START OF LOAD BALANCING ============== 14837.6 LDB: Largest compute 5797 load 0.024501 is 20.4% of average load 0.120331 LDB: Average compute 0.001354 is 1.1% of average load 0.120331 LDB: TIME 14837.6 LOAD: AVG 0.120331 MAX 0.170348 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.309 MB LDB: TIME 14837.6 LOAD: AVG 0.120331 MAX 0.170348 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: TIME 14837.6 LOAD: AVG 0.120331 MAX 0.170348 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14837.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14837.6 PRESSURE: 5641000 -199.161 8.32157 -1.11913 8.32177 -148.004 22.1137 -1.11927 22.1132 -352.894 GPRESSURE: 5641000 -190.632 140.887 -53.9761 -14.4589 -109.208 -40.4565 63.602 29.2002 -308.971 PRESSAVG: 5641000 7.56733 -4.66637 2.3343 -4.66635 -28.0092 25.5117 2.3343 25.5116 -9.73336 GPRESSAVG: 5641000 7.43496 -4.81009 2.53165 -4.70074 -28.0475 25.4067 2.03625 25.8249 -9.58976 TIMING: 5641000 CPU: 14835.8, 0.00263606/step Wall: 14835.8, 0.00263606/step, 3.19183 hours remaining, 211.269531 MB of memory in use. ENERGY: 5641000 645.7288 1862.8492 1820.8353 122.5695 -212750.5819 17757.1555 0.0000 0.0000 34668.0504 -155873.3931 300.1240 -190541.4435 -155784.1710 299.4304 -233.3532 -202.9370 561840.7533 -10.0584 -10.0674 PRESSURE: 5642000 45.0882 26.3469 3.59352 26.3476 186.836 107.492 3.59386 107.493 106.68 GPRESSURE: 5642000 59.2287 52.7994 10.0331 24.9513 202.26 84.3673 -35.3709 67.2876 170.426 PRESSAVG: 5642000 -5.21755 19.287 16.3889 19.287 -5.49055 21.5842 16.3889 21.5842 8.85239 GPRESSAVG: 5642000 -4.98247 19.3315 16.2251 19.2446 -5.6683 21.2693 16.5168 21.9066 8.98744 TIMING: 5642000 CPU: 14838.4, 0.00261066/step Wall: 14838.4, 0.00261066/step, 3.16035 hours remaining, 211.472656 MB of memory in use. ENERGY: 5642000 626.7821 1882.3477 1841.2135 108.1988 -213310.3130 18389.7376 0.0000 0.0000 34603.6586 -155858.3747 299.5665 -190462.0333 -155759.2226 299.2815 112.8678 143.9714 561742.2051 -0.6186 -0.5544 PRESSURE: 5643000 -302.479 -50.0758 -1.73237 -50.0754 91.965 -248.09 -1.73177 -248.09 16.8487 GPRESSURE: 5643000 -251.765 11.8213 -17.8596 -67.881 120.459 -205.411 -16.9731 -222.973 52.0288 PRESSAVG: 5643000 -6.02858 6.92802 27.9544 6.92804 14.6673 23.5814 27.9545 23.5814 -15.8253 GPRESSAVG: 5643000 -6.17821 6.96848 28.4819 6.79068 14.9519 23.561 28.1053 23.5487 -15.9128 TIMING: 5643000 CPU: 14841, 0.00260956/step Wall: 14841, 0.00260956/step, 3.15829 hours remaining, 211.472656 MB of memory in use. ENERGY: 5643000 661.4845 1878.3357 1824.8622 110.8023 -212949.6160 18219.1653 0.0000 0.0000 34417.4992 -155837.4669 297.9549 -190254.9661 -155739.0338 299.1524 -64.5550 -26.4258 561722.4939 -2.3955 -2.3797 PRESSURE: 5644000 57.1735 -204.87 41.5991 -204.869 129.475 -104.8 41.6004 -104.801 101.203 GPRESSURE: 5644000 70.6654 -173.032 -57.2947 -200.049 142.178 -115.239 79.9498 -102.259 174.604 PRESSAVG: 5644000 16.9873 14.2013 15.9466 14.2013 -28.039 -17.084 15.9466 -17.0841 20.2077 GPRESSAVG: 5644000 17.2346 13.9664 15.4569 14.2194 -28.5113 -17.2953 15.8223 -17.0311 20.4068 TIMING: 5644000 CPU: 14843.6, 0.00261527/step Wall: 14843.6, 0.00261527/step, 3.16448 hours remaining, 211.472656 MB of memory in use. ENERGY: 5644000 622.2657 1816.1736 1858.5280 109.8338 -213183.6411 18344.8386 0.0000 0.0000 34685.4993 -155746.5021 300.2750 -190432.0014 -155653.6640 299.3397 95.9507 129.1490 560081.2176 3.0520 3.0434 LDB: ============= START OF LOAD BALANCING ============== 14847.8 LDB: ============== END OF LOAD BALANCING =============== 14847.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14847.8 LDB: ============= START OF LOAD BALANCING ============== 14848 LDB: Largest compute 5797 load 0.024619 is 20.5% of average load 0.120365 LDB: Average compute 0.001356 is 1.1% of average load 0.120365 LDB: TIME 14848 LOAD: AVG 0.120365 MAX 0.169372 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 14848 LOAD: AVG 0.120365 MAX 0.169372 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 14848 LOAD: AVG 0.120365 MAX 0.169372 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 14848 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14848 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5645000 WRITING COORDINATES TO RESTART FILE AT STEP 5645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5645000 -108.961 -41.8432 -70.0115 -41.8437 81.0546 109.576 -70.0118 109.575 -94.2959 GPRESSURE: 5645000 -15.8675 -40.0881 -109.754 -55.4334 70.132 102.415 -39.7434 65.1727 -77.2947 PRESSAVG: 5645000 -3.98763 7.40961 -8.46016 7.40961 -1.93153 -9.80023 -8.46015 -9.80026 14.7664 GPRESSAVG: 5645000 -4.0147 7.01216 -7.90291 7.80305 -1.62148 -9.54801 -8.57252 -10.19 14.3271 TIMING: 5645000 CPU: 14847, 0.003375/step Wall: 14847, 0.003375/step, 4.08282 hours remaining, 210.941406 MB of memory in use. ENERGY: 5645000 594.5357 1885.7192 1850.7943 107.8422 -212813.6347 18147.5652 0.0000 0.0000 34340.5971 -155886.5810 297.2892 -190227.1781 -155793.8070 299.0499 -40.7341 -7.6768 562201.1193 2.9491 2.8970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5645000 PRESSURE: 5646000 -116.704 -50.0435 -57.1077 -50.0431 -41.944 44.737 -57.1086 44.7366 -413.273 GPRESSURE: 5646000 -122.302 -121.609 -20.605 -45.8472 5.9984 84.4492 -3.25944 32.8583 -354.399 PRESSAVG: 5646000 10.4714 -11.953 2.736 -11.953 -6.27274 33.3891 2.73602 33.3891 14.4771 GPRESSAVG: 5646000 10.1449 -12.1474 2.33359 -12.1753 -6.18919 33.3614 2.98958 33.6678 14.9587 TIMING: 5646000 CPU: 14849.6, 0.00262486/step Wall: 14849.6, 0.00262486/step, 3.17463 hours remaining, 210.941406 MB of memory in use. ENERGY: 5646000 644.7294 1913.4368 1821.6005 112.9693 -212682.3635 18037.6468 0.0000 0.0000 34333.4990 -155818.4817 297.2277 -190151.9807 -155724.2197 298.4190 -190.6402 -156.9008 563475.3416 6.2253 6.3048 PRESSURE: 5647000 -131.663 4.34141 -26.805 4.34145 -100.765 -84.2811 -26.8041 -84.2817 -263.905 GPRESSURE: 5647000 -112.043 -99.9907 -56.7495 106.43 -48.3156 -170.757 52.8109 -66.0866 -237.08 PRESSAVG: 5647000 17.1146 -0.608981 -3.96878 -0.608995 31.6465 3.10795 -3.96876 3.10792 -45.849 GPRESSAVG: 5647000 17.1118 -0.225569 -3.93778 -0.659525 31.5692 2.86894 -3.93626 3.23412 -45.8243 TIMING: 5647000 CPU: 14852.2, 0.00261082/step Wall: 14852.2, 0.00261082/step, 3.15692 hours remaining, 211.199219 MB of memory in use. ENERGY: 5647000 615.9962 1820.0616 1835.9416 113.8783 -212882.1994 18080.4359 0.0000 0.0000 34537.7169 -155878.1688 298.9957 -190415.8858 -155793.6023 298.8568 -165.4441 -132.4793 562806.3483 0.9707 0.9522 PRESSURE: 5648000 60.9543 -28.2616 -11.8644 -28.2605 -34.2591 28.8882 -11.8649 28.8872 -58.6672 GPRESSURE: 5648000 159.256 20.2693 60.7685 -61.8643 -86.8447 152.339 -10.9596 -35.0682 -3.18777 PRESSAVG: 5648000 55.2581 -3.05577 15.8747 -3.05579 6.35217 -13.5672 15.8747 -13.5671 -45.9787 GPRESSAVG: 5648000 55.4382 -2.91597 16.0785 -2.99168 6.32629 -13.501 15.8607 -13.9415 -46.256 TIMING: 5648000 CPU: 14854.8, 0.00260719/step Wall: 14854.8, 0.00260719/step, 3.1518 hours remaining, 211.199219 MB of memory in use. ENERGY: 5648000 634.6729 1831.8868 1843.5196 95.5714 -213389.1856 18230.2096 0.0000 0.0000 34594.5168 -156158.8085 299.4874 -190753.3253 -156065.4463 298.4909 -10.6574 23.0745 563408.8622 5.2105 5.1695 LDB: ============= START OF LOAD BALANCING ============== 14859 LDB: ============== END OF LOAD BALANCING =============== 14859 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14859 LDB: ============= START OF LOAD BALANCING ============== 14859.2 LDB: Largest compute 5797 load 0.024242 is 20.1% of average load 0.120418 LDB: Average compute 0.001355 is 1.1% of average load 0.120418 LDB: TIME 14859.2 LOAD: AVG 0.120418 MAX 0.169443 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.23 MB LDB: TIME 14859.2 LOAD: AVG 0.120418 MAX 0.169443 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: TIME 14859.2 LOAD: AVG 0.120418 MAX 0.169443 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14859.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14859.2 PRESSURE: 5649000 0.843592 -48.4477 -5.19619 -48.4491 -110.714 -44.7099 -5.19741 -44.7114 100.158 GPRESSURE: 5649000 25.4413 -94.1328 22.6113 -18.1806 -109.651 -51.9937 -16.2215 -47.7011 169.153 PRESSAVG: 5649000 -2.67704 11.1394 11.7859 11.1395 -16.6502 -0.290342 11.7859 -0.290289 22.0738 GPRESSAVG: 5649000 -2.70236 10.5832 11.6847 11.2923 -16.5796 0.511653 11.6979 -0.945544 22.0507 TIMING: 5649000 CPU: 14857.5, 0.00262593/step Wall: 14857.5, 0.00262593/step, 3.17373 hours remaining, 210.503906 MB of memory in use. ENERGY: 5649000 654.8577 1915.3285 1844.9156 107.8554 -213103.9972 18250.3574 0.0000 0.0000 34510.8619 -155819.8207 298.7632 -190330.6825 -155718.8575 298.4746 -3.2373 28.3143 561861.6672 0.9155 0.9229 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5650000 WRITING COORDINATES TO RESTART FILE AT STEP 5650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5650000 -88.8594 200.675 -17.3809 200.674 -154.225 33.6522 -17.3797 33.651 32.4989 GPRESSURE: 5650000 -31.0884 177.439 -8.03606 156.576 -89.4914 -27.0022 -148.115 16.8977 9.97647 PRESSAVG: 5650000 -0.388257 -22.228 -22.7361 -22.228 6.01334 4.79183 -22.7361 4.7918 15.3409 GPRESSAVG: 5650000 -0.245459 -21.4287 -22.3668 -22.1954 5.97912 4.58555 -23.1344 5.16435 15.4797 TIMING: 5650000 CPU: 14860.1, 0.00264878/step Wall: 14860.1, 0.00264878/step, 3.20061 hours remaining, 210.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5650000 674.5829 1877.3631 1811.1017 114.3439 -212584.7669 17947.9408 0.0000 0.0000 34607.1906 -155552.2439 299.5971 -190159.4345 -155463.0472 299.7820 -70.1951 -36.8678 560595.2356 6.9887 7.0711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5650000 PRESSURE: 5651000 -171.881 -195.371 177.215 -195.373 -21.3879 6.8561 177.215 6.85516 -19.41 GPRESSURE: 5651000 -71.2562 -294.196 104.482 -218.161 -51.2453 -14.0098 270.251 57.533 2.7109 PRESSAVG: 5651000 -1.63296 -24.8429 -14.1622 -24.8429 23.6788 10.1592 -14.1621 10.1591 -15.7008 GPRESSAVG: 5651000 -1.67549 -25.4526 -14.5897 -24.9496 23.7152 10.1974 -13.8117 10.5254 -15.5875 TIMING: 5651000 CPU: 14862.7, 0.00260948/step Wall: 14862.7, 0.00260948/step, 3.15239 hours remaining, 210.503906 MB of memory in use. ENERGY: 5651000 639.0717 1851.8320 1835.5783 104.5521 -212754.5868 18060.2828 0.0000 0.0000 34584.0676 -155679.2023 299.3969 -190263.2698 -155578.4432 300.0284 -70.8929 -39.9302 561975.6484 2.1150 2.1507 PRESSURE: 5652000 65.0172 -120.993 85.6141 -120.994 6.52687 43.3989 85.6139 43.3995 -98.1149 GPRESSURE: 5652000 93.6983 -37.12 164.739 -100.211 29.4577 108.735 68.126 109.516 -63.1815 PRESSAVG: 5652000 -45.2598 -22.8634 17.8271 -22.8634 24.2055 -15.6543 17.8271 -15.6543 21.8608 GPRESSAVG: 5652000 -45.162 -22.5717 18.5179 -23.069 24.2901 -15.777 17.6233 -15.6919 21.8049 TIMING: 5652000 CPU: 14865.3, 0.00261072/step Wall: 14865.3, 0.00261072/step, 3.15317 hours remaining, 210.503906 MB of memory in use. ENERGY: 5652000 615.6922 1874.4490 1819.5828 117.9283 -213100.7596 18334.7856 0.0000 0.0000 34450.0846 -155888.2371 298.2370 -190338.3217 -155794.3374 299.2821 -8.8570 19.9915 562295.7524 0.2689 0.3110 LDB: ============= START OF LOAD BALANCING ============== 14869.5 LDB: ============== END OF LOAD BALANCING =============== 14869.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14869.5 LDB: ============= START OF LOAD BALANCING ============== 14869.7 LDB: Largest compute 5797 load 0.024224 is 20.1% of average load 0.120396 LDB: Average compute 0.001352 is 1.1% of average load 0.120396 LDB: TIME 14869.7 LOAD: AVG 0.120396 MAX 0.168424 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 14869.7 LOAD: AVG 0.120396 MAX 0.168424 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 14869.7 LOAD: AVG 0.120396 MAX 0.168424 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: ============== END OF LOAD BALANCING =============== 14869.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14869.7 PRESSURE: 5653000 -270.055 88.4021 -85.7556 88.4033 -75.557 -11.7763 -85.7559 -11.7765 -469.222 GPRESSURE: 5653000 -230.768 62.6089 -82.038 84.0077 -18.9643 -5.87679 -60.6051 14.4788 -461.674 PRESSAVG: 5653000 -2.4913 8.62987 -4.82033 8.62982 16.9695 1.85437 -4.82029 1.85442 3.11362 GPRESSAVG: 5653000 -2.59051 7.93291 -5.09226 9.15301 17.108 1.88934 -4.48812 1.57969 3.03877 TIMING: 5653000 CPU: 14867.9, 0.00261242/step Wall: 14867.9, 0.00261242/step, 3.1545 hours remaining, 212.296875 MB of memory in use. ENERGY: 5653000 631.7489 1933.7997 1816.9344 101.4229 -212355.7389 17698.0527 0.0000 0.0000 34564.0546 -155609.7257 299.2237 -190173.7803 -155505.9388 299.0548 -271.6114 -237.1354 564285.4408 5.8639 5.8521 PRESSURE: 5654000 -157.173 109.826 5.12652 109.825 -184.895 213.429 5.1259 213.427 -305.657 GPRESSURE: 5654000 -66.7635 28.3387 -9.66326 149.946 -169.413 130.029 33.6502 205.611 -301.453 PRESSAVG: 5654000 -14.5092 30.9409 -12.4403 30.9409 24.0837 20.4406 -12.4403 20.4406 -2.1123 GPRESSAVG: 5654000 -14.3547 31.8136 -12.9027 30.6905 24.0962 19.9419 -12.4907 21.0916 -1.94973 TIMING: 5654000 CPU: 14870.5, 0.00259869/step Wall: 14870.5, 0.00259869/step, 3.1372 hours remaining, 212.296875 MB of memory in use. ENERGY: 5654000 693.6784 1868.9674 1845.2735 116.0110 -212409.5468 17826.0262 0.0000 0.0000 34704.6172 -155354.9731 300.4405 -190059.5904 -155267.8802 299.8178 -215.9081 -179.2098 561888.0209 2.4874 2.5972 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5655000 WRITING COORDINATES TO RESTART FILE AT STEP 5655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5655000 -198.372 216.435 43.7315 216.435 -200.349 108.075 43.7315 108.077 110.085 GPRESSURE: 5655000 -136.273 222.229 64.9066 187.61 -199.67 176.467 58.4633 43.0746 148.44 PRESSAVG: 5655000 -18.1309 20.5997 -18.6195 20.5997 14.6284 24.0948 -18.6196 24.0947 23.691 GPRESSAVG: 5655000 -17.8573 20.5324 -18.2743 20.541 14.4933 24.611 -18.7862 24.1102 23.5435 TIMING: 5655000 CPU: 14873.2, 0.00262963/step Wall: 14873.2, 0.00262963/step, 3.17381 hours remaining, 212.421875 MB of memory in use. ENERGY: 5655000 631.2656 1904.9114 1841.1892 104.8514 -212387.8564 17729.2476 0.0000 0.0000 34446.0475 -155730.3439 298.2021 -190176.3913 -155637.8127 299.9602 -96.2120 -62.5011 561856.0986 6.7295 6.7265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5655000 PRESSURE: 5656000 -87.0978 -70.5958 142.67 -70.5959 215.285 67.6675 142.67 67.6675 30.3467 GPRESSURE: 5656000 -21.9476 -31.4291 136.139 -112.369 210.339 121.771 68.3037 87.7685 47.6381 PRESSAVG: 5656000 -38.5826 38.0624 7.09419 38.0624 8.16502 7.1666 7.09419 7.16658 32.6498 GPRESSAVG: 5656000 -39.0784 38.0667 7.10712 37.92 8.39698 7.05648 6.95849 6.83437 32.7399 TIMING: 5656000 CPU: 14875.8, 0.00261765/step Wall: 14875.8, 0.00261765/step, 3.15863 hours remaining, 212.421875 MB of memory in use. ENERGY: 5656000 660.2729 1854.8167 1855.0333 111.0860 -213067.2095 18357.1840 0.0000 0.0000 34491.2949 -155737.5216 298.5938 -190228.8165 -155642.5684 298.6178 52.8447 78.6766 563249.3739 0.7441 0.6861 LDB: ============= START OF LOAD BALANCING ============== 14879.9 LDB: ============== END OF LOAD BALANCING =============== 14879.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14879.9 LDB: ============= START OF LOAD BALANCING ============== 14880.2 LDB: Largest compute 5797 load 0.024966 is 20.7% of average load 0.120472 LDB: Average compute 0.001356 is 1.1% of average load 0.120472 LDB: TIME 14880.2 LOAD: AVG 0.120472 MAX 0.168512 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 14880.2 LOAD: AVG 0.120472 MAX 0.168512 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 14880.2 LOAD: AVG 0.120472 MAX 0.168512 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14880.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14880.2 PRESSURE: 5657000 -107.402 86.5686 58.8846 86.5682 -192.621 67.7814 58.8846 67.7802 9.02693 GPRESSURE: 5657000 -42.4086 47.7021 -2.66858 149.143 -152.891 40.9583 100.98 15.2653 -0.339254 PRESSAVG: 5657000 -4.52198 -15.8934 15.7173 -15.8934 1.46568 31.4336 15.7172 31.4336 14.4733 GPRESSAVG: 5657000 -4.51176 -16.8622 15.9849 -15.4818 1.42305 31.3571 15.9807 31.6653 14.4707 TIMING: 5657000 CPU: 14878.4, 0.00263/step Wall: 14878.4, 0.00263/step, 3.17281 hours remaining, 212.289062 MB of memory in use. ENERGY: 5657000 679.8880 1845.1248 1830.0436 104.5525 -212848.6920 18248.7299 0.0000 0.0000 34353.4351 -155786.9181 297.4003 -190140.3531 -155694.3444 298.5634 -96.9986 -65.2131 563307.6337 3.8057 3.7940 PRESSURE: 5658000 -70.3125 -48.8435 92.7296 -48.8422 -159.653 -100.949 92.73 -100.95 -184.984 GPRESSURE: 5658000 -30.2273 -71.7497 45.7033 -63.2768 -110.297 -175.779 65.9972 -103.059 -183.209 PRESSAVG: 5658000 10.6593 15.112 7.46437 15.1121 19.07 -4.94557 7.46436 -4.94559 -28.3784 GPRESSAVG: 5658000 10.7278 15.4133 7.28513 14.7371 19.2817 -4.77954 7.57906 -5.06414 -28.7057 TIMING: 5658000 CPU: 14881, 0.00261023/step Wall: 14881, 0.00261023/step, 3.14823 hours remaining, 212.492188 MB of memory in use. ENERGY: 5658000 631.1463 1930.3483 1840.6869 106.1794 -213220.6414 18061.6765 0.0000 0.0000 34590.1760 -156060.4280 299.4498 -190650.6040 -155964.7416 299.1845 -138.3166 -107.9111 562701.5148 0.4503 0.4346 PRESSURE: 5659000 -196.567 224.133 -54.6341 224.134 -151.718 -58.805 -54.6332 -58.8043 -57.4989 GPRESSURE: 5659000 -149.122 203.836 -129.527 279.103 -151.596 -16.5045 -4.15291 -61.0107 2.01868 PRESSAVG: 5659000 18.0708 -24.0382 -20.8694 -24.0382 -3.18294 6.27208 -20.8694 6.27211 -23.7179 GPRESSAVG: 5659000 18.0343 -23.4483 -20.8163 -23.6776 -3.18393 6.20149 -20.7104 6.39145 -23.5848 TIMING: 5659000 CPU: 14883.6, 0.00260484/step Wall: 14883.6, 0.00260484/step, 3.141 hours remaining, 212.492188 MB of memory in use. ENERGY: 5659000 623.7683 1897.9119 1836.0173 116.9126 -212664.5489 17761.7126 0.0000 0.0000 34657.6349 -155770.5914 300.0338 -190428.2263 -155669.8395 299.0052 -135.2615 -99.5664 560911.2609 -2.9434 -2.9115 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5660000 WRITING COORDINATES TO RESTART FILE AT STEP 5660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5660000 -29.5027 -20.4308 158.889 -20.4315 -83.9692 64.4921 158.889 64.4934 120.343 GPRESSURE: 5660000 25.4378 29.4657 65.1768 -76.4996 -29.1008 10.0803 141.262 51.7443 126.789 PRESSAVG: 5660000 22.5933 -1.00461 0.818308 -1.00461 5.27839 -29.3021 0.818338 -29.3021 -25.4094 GPRESSAVG: 5660000 22.6275 -1.13623 1.01796 -0.903967 5.57762 -29.3102 0.740357 -29.4317 -25.2441 TIMING: 5660000 CPU: 14886.2, 0.0026245/step Wall: 14886.2, 0.0026245/step, 3.16398 hours remaining, 212.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5660000 632.1718 1877.7358 1840.8001 100.0781 -213361.4827 18343.4050 0.0000 0.0000 34357.0195 -156210.2725 297.4314 -190567.2919 -156119.3579 298.1409 2.2902 41.0419 562000.5335 0.8208 0.9870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5660000 LDB: ============= START OF LOAD BALANCING ============== 14890.4 LDB: ============== END OF LOAD BALANCING =============== 14890.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14890.4 LDB: ============= START OF LOAD BALANCING ============== 14890.7 LDB: Largest compute 5797 load 0.024137 is 20.1% of average load 0.120369 LDB: Average compute 0.001355 is 1.1% of average load 0.120369 LDB: TIME 14890.7 LOAD: AVG 0.120369 MAX 0.170283 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 14890.7 LOAD: AVG 0.120369 MAX 0.170283 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 14890.7 LOAD: AVG 0.120369 MAX 0.170283 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 14890.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14890.7 PRESSURE: 5661000 -120.336 151.708 43.254 151.708 -36.0259 -79.298 43.254 -79.2974 -84.4435 GPRESSURE: 5661000 -75.5699 22.5545 73.383 100.429 9.0067 -109.692 102.081 -84.513 -91.2918 PRESSAVG: 5661000 0.997024 23.6379 -19.9086 23.6379 -0.716671 -14.0178 -19.9087 -14.0178 12.3366 GPRESSAVG: 5661000 1.10489 23.8918 -20.2806 23.3156 -0.873502 -14.3073 -19.7634 -14.3546 12.2305 TIMING: 5661000 CPU: 14888.9, 0.00262695/step Wall: 14888.9, 0.00262695/step, 3.16621 hours remaining, 210.757812 MB of memory in use. ENERGY: 5661000 610.2924 1916.7325 1822.4915 98.9015 -212969.7635 17928.2608 0.0000 0.0000 34567.0220 -156026.0628 299.2494 -190593.0848 -155929.3720 298.3949 -80.2686 -52.6183 559950.8278 4.2057 4.1539 PRESSURE: 5662000 36.6803 96.9057 -20.7037 96.906 -18.0062 32.4122 -20.7044 32.4124 98.5354 GPRESSURE: 5662000 63.2557 85.4225 -33.0576 64.7144 21.0787 16.503 -32.9855 18.6056 132.074 PRESSAVG: 5662000 -24.1554 -14.5836 -19.7932 -14.5836 29.7075 -16.1134 -19.7932 -16.1133 -0.01008 GPRESSAVG: 5662000 -24.1661 -15.0352 -20.0535 -14.4682 29.8976 -15.4859 -19.6448 -16.6436 0.00220046 TIMING: 5662000 CPU: 14891.5, 0.00260509/step Wall: 14891.5, 0.00260509/step, 3.13913 hours remaining, 210.757812 MB of memory in use. ENERGY: 5662000 670.0297 1916.1281 1843.9584 111.4898 -212915.0090 18233.6793 0.0000 0.0000 34672.7091 -155467.0146 300.1643 -190139.7237 -155374.0926 299.3340 39.0698 72.1360 561334.0293 1.8473 1.9113 PRESSURE: 5663000 -232.507 4.93529 81.0404 4.93538 -324.748 -95.1375 81.0407 -95.1372 6.67299 GPRESSURE: 5663000 -195.555 53.4702 15.216 -12.7111 -304.399 -137.264 115.661 -54.5768 55.1905 PRESSAVG: 5663000 10.4869 -17.2472 -18.8757 -17.2472 -27.7664 -18.8675 -18.8757 -18.8675 14.1039 GPRESSAVG: 5663000 10.5245 -16.7746 -18.5999 -17.2098 -27.7386 -19.3384 -19.2337 -18.6039 13.8946 TIMING: 5663000 CPU: 14894.1, 0.00260787/step Wall: 14894.1, 0.00260787/step, 3.14175 hours remaining, 210.757812 MB of memory in use. ENERGY: 5663000 619.5384 1874.0516 1835.9053 98.6068 -212454.0956 18013.5543 0.0000 0.0000 34583.9968 -155428.4426 299.3963 -190012.4393 -155327.8709 299.9094 -183.5275 -148.2544 563343.1944 -1.0585 -1.1065 PRESSURE: 5664000 5.03982 -76.2974 -33.8922 -76.2953 15.1247 1.32818 -33.8908 1.32919 -78.5076 GPRESSURE: 5664000 26.1876 -99.5767 -49.9952 -153.28 95.953 -42.1675 -118.605 60.1201 -74.126 PRESSAVG: 5664000 17.0357 -1.04461 -29.9346 -1.0446 28.4824 -3.27153 -29.9345 -3.27158 -23.4625 GPRESSAVG: 5664000 16.5855 -0.981515 -29.717 -1.42699 28.4607 -3.30574 -30.2147 -3.62228 -23.0188 TIMING: 5664000 CPU: 14896.7, 0.00261317/step Wall: 14896.7, 0.00261317/step, 3.14742 hours remaining, 210.757812 MB of memory in use. ENERGY: 5664000 631.4718 1873.6487 1831.0051 113.2360 -212899.5912 18163.2502 0.0000 0.0000 34408.8209 -155878.1585 297.8798 -190286.9793 -155776.5667 299.6553 -19.4477 16.0049 561762.1803 7.3518 7.3425 LDB: ============= START OF LOAD BALANCING ============== 14900.8 LDB: ============== END OF LOAD BALANCING =============== 14900.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14900.8 LDB: ============= START OF LOAD BALANCING ============== 14901.1 LDB: Largest compute 5797 load 0.026441 is 22.0% of average load 0.120374 LDB: Average compute 0.001358 is 1.1% of average load 0.120374 LDB: TIME 14901.1 LOAD: AVG 0.120374 MAX 0.168726 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 14901.1 LOAD: AVG 0.120374 MAX 0.168726 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 14901.1 LOAD: AVG 0.120374 MAX 0.168726 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14901.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14901.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5665000 WRITING COORDINATES TO RESTART FILE AT STEP 5665000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5665000 35.2848 32.0209 -44.218 32.022 -103.178 -42.0329 -44.2183 -42.0328 121.656 GPRESSURE: 5665000 87.8754 74.9419 -10.6721 55.9452 -83.6403 -39.8444 -91.8942 53.3393 163.679 PRESSAVG: 5665000 -41.6543 -21.7715 -14.1919 -21.7715 0.965944 11.4527 -14.1919 11.4528 17.3684 GPRESSAVG: 5665000 -41.4455 -21.5248 -14.3193 -22.0087 1.20531 11.1346 -13.588 11.8815 16.9786 TIMING: 5665000 CPU: 14899.4, 0.00267926/step Wall: 14899.4, 0.00267926/step, 3.22627 hours remaining, 211.972656 MB of memory in use. ENERGY: 5665000 611.7742 1845.8692 1837.9577 118.1310 -212869.5366 18111.1031 0.0000 0.0000 34524.5876 -155820.1139 298.8820 -190344.7015 -155721.9625 298.6101 17.9208 55.9712 561481.3340 -7.7733 -7.7539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5665000 WRITING VELOCITIES TO RESTART FILE AT STEP 5665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5666000 -139.544 -0.712326 -18.1094 -0.711492 -120.886 48.1159 -18.1081 48.1158 -152.896 GPRESSURE: 5666000 -138.961 53.6345 -8.61226 -28.1858 -27.9095 61.4235 -38.5212 70.8163 -143.473 PRESSAVG: 5666000 0.544352 8.76164 -3.55471 8.76163 -20.8009 -1.68689 -3.55472 -1.6869 12.7933 GPRESSAVG: 5666000 0.334673 8.3816 -3.69942 8.68967 -21.1771 -1.75819 -3.84923 -1.55867 13.2321 TIMING: 5666000 CPU: 14902, 0.00261325/step Wall: 14902, 0.00261325/step, 3.14607 hours remaining, 211.972656 MB of memory in use. ENERGY: 5666000 652.2627 1906.0356 1829.9550 93.4724 -213024.4957 18157.8245 0.0000 0.0000 34588.8158 -155796.1298 299.4380 -190384.9456 -155701.9212 300.1047 -137.7757 -103.4478 562218.6665 -2.4878 -2.5368 PRESSURE: 5667000 -430.226 -59.307 213.993 -59.3074 -63.2459 24.4396 213.993 24.4387 -457.212 GPRESSURE: 5667000 -348.675 -66.4705 185.814 -22.896 1.91675 16.2571 227.346 40.9835 -502.499 PRESSAVG: 5667000 -7.24373 13.549 12.1444 13.549 13.7696 -11.9254 12.1444 -11.9254 -1.16764 GPRESSAVG: 5667000 -7.12955 13.569 12.4831 13.7993 13.8411 -12.4736 12.3262 -12.1098 -1.39991 TIMING: 5667000 CPU: 14904.6, 0.00260901/step Wall: 14904.6, 0.00260901/step, 3.14024 hours remaining, 211.972656 MB of memory in use. ENERGY: 5667000 660.4658 1891.9261 1839.0041 106.0914 -212639.8523 17814.8349 0.0000 0.0000 34557.7391 -155769.7910 299.1690 -190327.5301 -155675.5613 299.1978 -316.8946 -283.0860 561999.1272 1.7861 1.7705 PRESSURE: 5668000 86.8008 -54.713 132.491 -54.7126 192.132 47.8864 132.491 47.8863 66.3185 GPRESSURE: 5668000 155.018 -145.103 47.5504 -9.21606 188.544 51.1573 175.554 36.9711 108.808 PRESSAVG: 5668000 -0.726007 -15.5796 18.2133 -15.5796 16.6325 -12.8679 18.2132 -12.8679 -9.05359 GPRESSAVG: 5668000 -0.762588 -15.4983 18.0568 -15.0089 16.6229 -11.9055 18.2312 -13.3541 -8.70983 TIMING: 5668000 CPU: 14907.2, 0.00261731/step Wall: 14907.2, 0.00261731/step, 3.1495 hours remaining, 211.972656 MB of memory in use. ENERGY: 5668000 623.9354 1827.2294 1833.7802 111.0688 -212568.3625 18165.1630 0.0000 0.0000 34467.0747 -155540.1108 298.3841 -190007.1856 -155434.5262 299.2468 115.0837 150.7900 561992.2018 2.2843 2.3835 LDB: ============= START OF LOAD BALANCING ============== 14911.4 LDB: ============== END OF LOAD BALANCING =============== 14911.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14911.4 LDB: ============= START OF LOAD BALANCING ============== 14911.6 LDB: Largest compute 5797 load 0.027030 is 22.5% of average load 0.120256 LDB: Average compute 0.001359 is 1.1% of average load 0.120256 LDB: TIME 14911.6 LOAD: AVG 0.120256 MAX 0.170425 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 14911.6 LOAD: AVG 0.120256 MAX 0.170425 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 14911.6 LOAD: AVG 0.120256 MAX 0.170425 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14911.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14911.6 PRESSURE: 5669000 -55.7166 30.3313 54.3367 30.3312 46.4947 -145.42 54.3372 -145.42 -128.528 GPRESSURE: 5669000 -9.61057 69.5903 14.9892 -27.7095 114.991 -138.564 60.8689 -137.933 -155.624 PRESSAVG: 5669000 -24.8993 -29.9365 -7.97892 -29.9365 -0.389041 -6.30224 -7.97893 -6.30227 22.7044 GPRESSAVG: 5669000 -25.0272 -29.8941 -8.24784 -30.2606 -0.268865 -6.79323 -7.88183 -6.09506 22.6474 TIMING: 5669000 CPU: 14909.8, 0.00261917/step Wall: 14909.8, 0.00261917/step, 3.15101 hours remaining, 212.089844 MB of memory in use. ENERGY: 5669000 618.8909 1841.4084 1874.7359 113.4998 -212903.2630 18113.6769 0.0000 0.0000 34416.6179 -155924.4333 297.9473 -190341.0512 -155833.3146 299.2050 -45.9165 -16.7479 563169.1525 -0.8613 -0.8829 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5670000 WRITING COORDINATES TO RESTART FILE AT STEP 5670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5670000 -43.8389 59.3854 -6.37918 59.385 -55.0517 -85.3642 -6.37973 -85.3637 24.8008 GPRESSURE: 5670000 -26.2678 89.5546 -44.4836 52.9247 -52.7104 -105.206 61.7512 -86.0403 103.907 PRESSAVG: 5670000 -13.2882 6.07508 2.21401 6.07511 -5.80661 -35.162 2.21405 -35.1621 16.1183 GPRESSAVG: 5670000 -13.2773 6.20104 2.09167 6.15176 -6.19547 -35.0862 2.50071 -35.1717 16.3722 TIMING: 5670000 CPU: 14912.5, 0.00265027/step Wall: 14912.5, 0.00265027/step, 3.18769 hours remaining, 212.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5670000 660.6767 1867.6494 1828.7886 93.1354 -212878.1304 18187.0968 0.0000 0.0000 34575.3915 -155665.3920 299.3218 -190240.7835 -155562.5407 298.9357 -24.6966 8.3096 562501.8109 -0.9922 -1.0335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5670000 PRESSURE: 5671000 -194.484 -6.39544 63.4777 -6.39652 -164.131 121.243 63.4776 121.244 -232.184 GPRESSURE: 5671000 -189.796 -117.851 31.1545 46.1313 -121.032 127.201 29.8723 55.0889 -171.816 PRESSAVG: 5671000 -26.7496 -22.2205 15.8106 -22.2205 -0.163154 4.99555 15.8105 4.99558 13.1707 GPRESSAVG: 5671000 -26.9827 -22.198 15.7303 -22.1819 0.150588 4.56039 15.8001 5.21134 13.0833 TIMING: 5671000 CPU: 14915.1, 0.00260259/step Wall: 14915.1, 0.00260259/step, 3.12961 hours remaining, 212.289062 MB of memory in use. ENERGY: 5671000 639.2064 1892.4345 1876.1232 106.9625 -212238.5348 17766.5177 0.0000 0.0000 34707.6056 -155249.6848 300.4664 -189957.2905 -155157.5762 300.5236 -196.9329 -160.8812 562274.7121 -4.5807 -4.5829 PRESSURE: 5672000 -237.057 58.0651 -92.824 58.0651 -39.8426 -27.2681 -92.8252 -27.2678 87.1117 GPRESSURE: 5672000 -157.508 70.8952 -57.3689 40.2892 3.11121 -26.3084 -145.638 -72.5846 77.8072 PRESSAVG: 5672000 -31.4175 -18.4496 12.7429 -18.4496 48.3855 -11.6534 12.7429 -11.6535 -33.7021 GPRESSAVG: 5672000 -31.0607 -18.2782 12.5643 -18.6635 48.2828 -11.7184 12.5868 -11.4959 -33.7459 TIMING: 5672000 CPU: 14917.7, 0.00259883/step Wall: 14917.7, 0.00259883/step, 3.12437 hours remaining, 212.289062 MB of memory in use. ENERGY: 5672000 669.2992 1907.1022 1842.9848 105.2053 -213019.5757 18059.8816 0.0000 0.0000 34667.8768 -155767.2257 300.1225 -190435.1025 -155676.1655 300.3910 -63.2627 -25.5300 562339.5816 -5.5781 -5.5079 LDB: ============= START OF LOAD BALANCING ============== 14921.8 LDB: ============== END OF LOAD BALANCING =============== 14921.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14921.8 LDB: ============= START OF LOAD BALANCING ============== 14922.1 LDB: Largest compute 5797 load 0.027652 is 23.0% of average load 0.120396 LDB: Average compute 0.001357 is 1.1% of average load 0.120396 LDB: TIME 14922.1 LOAD: AVG 0.120396 MAX 0.172753 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 14922.1 LOAD: AVG 0.120396 MAX 0.172753 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 14922.1 LOAD: AVG 0.120396 MAX 0.172753 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14922.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14922.1 PRESSURE: 5673000 -123.092 121.692 -109.355 121.692 112.215 -14.7387 -109.354 -14.7388 -119.299 GPRESSURE: 5673000 -23.2637 84.2862 -68.038 88.1541 105.887 -32.7383 -160.982 70.8266 -122.233 PRESSAVG: 5673000 -14.2868 -15.506 24.6113 -15.5061 -9.65368 -13.7733 24.6113 -13.7733 22.3275 GPRESSAVG: 5673000 -14.1372 -15.8198 25.059 -15.0649 -9.54565 -13.4088 24.4223 -13.4926 22.3826 TIMING: 5673000 CPU: 14920.3, 0.0026122/step Wall: 14920.3, 0.0026122/step, 3.13972 hours remaining, 212.097656 MB of memory in use. ENERGY: 5673000 679.1919 1893.9117 1852.4087 121.2201 -212912.7729 18133.2521 0.0000 0.0000 34623.9082 -155608.8802 299.7418 -190232.7884 -155507.1349 299.3376 -43.3919 -13.2031 562279.8223 -0.5377 -0.4334 PRESSURE: 5674000 90.8725 -95.5559 66.5777 -95.5557 -157.668 89.9659 66.5774 89.9652 231.379 GPRESSURE: 5674000 120.066 -168.29 31.6977 -93.5906 -106.011 172.447 140.963 72.7596 251.484 PRESSAVG: 5674000 -15.6305 20.4614 19.7225 20.4614 9.86691 -10.756 19.7225 -10.756 0.162656 GPRESSAVG: 5674000 -15.6876 20.5227 19.6848 20.0869 9.83894 -10.975 19.7868 -10.9793 0.0539081 TIMING: 5674000 CPU: 14922.9, 0.00260703/step Wall: 14922.9, 0.00260703/step, 3.13278 hours remaining, 212.296875 MB of memory in use. ENERGY: 5674000 626.3812 1869.8985 1856.1449 105.1104 -212666.7584 18000.7077 0.0000 0.0000 34570.4106 -155638.1051 299.2787 -190208.5157 -155540.9928 299.8648 54.8611 88.5129 560459.9065 -1.8670 -1.9316 PRESSURE: 5675000 -109.353 -44.0092 10.5157 -44.0084 -1.14782 -80.1595 10.5158 -80.1596 -205.492 GPRESSURE: 5675000 -54.397 -21.748 -10.7601 -55.4071 6.45013 -84.8668 -79.186 -111.062 -185.081 PRESSAVG: 5675000 17.2949 -27.344 7.18192 -27.344 -4.25601 -14.8427 7.18193 -14.8427 3.96059 GPRESSAVG: 5675000 17.2455 -27.4692 7.69743 -26.8873 -4.26464 -14.8696 7.23569 -15.3177 4.17322 TIMING: 5675000 CPU: 14925.5, 0.00260087/step Wall: 14925.5, 0.00260087/step, 3.12466 hours remaining, 212.296875 MB of memory in use. ENERGY: 5675000 703.9405 1896.0038 1841.4003 95.5784 -212564.9798 18040.6730 0.0000 0.0000 34645.4396 -155341.9442 299.9282 -189987.3838 -155250.4511 300.3866 -105.3311 -77.6760 563669.6114 5.6665 5.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5675000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5675000 WRITING COORDINATES TO RESTART FILE AT STEP 5675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5676000 205.421 -41.6901 -13.6627 -41.6899 -8.14416 -61.9971 -13.6619 -61.9963 230.88 GPRESSURE: 5676000 213.361 -73.3951 -87.0137 -53.9559 29.0492 -102.559 -13.4798 -76.4899 273.656 PRESSAVG: 5676000 -0.515998 -32.5811 9.72319 -32.5811 -10.6747 -5.21305 9.72319 -5.21296 7.70166 GPRESSAVG: 5676000 -0.266538 -32.9495 9.44543 -32.4167 -10.5265 -4.9713 9.86361 -5.54277 7.47304 TIMING: 5676000 CPU: 14928.1, 0.00262017/step Wall: 14928.1, 0.00262017/step, 3.14711 hours remaining, 212.296875 MB of memory in use. ENERGY: 5676000 640.4085 1884.1648 1842.0855 104.9433 -212527.9177 18044.6340 0.0000 0.0000 34706.7471 -155304.9344 300.4590 -190011.6815 -155214.2804 300.7060 142.7189 172.0221 560356.5859 -1.1630 -1.1067 LDB: ============= START OF LOAD BALANCING ============== 14932.3 LDB: ============== END OF LOAD BALANCING =============== 14932.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14932.3 LDB: ============= START OF LOAD BALANCING ============== 14932.5 LDB: Largest compute 5797 load 0.026714 is 22.2% of average load 0.120375 LDB: Average compute 0.001357 is 1.1% of average load 0.120375 LDB: TIME 14932.5 LOAD: AVG 0.120375 MAX 0.167993 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 14932.5 LOAD: AVG 0.120375 MAX 0.167993 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 14932.5 LOAD: AVG 0.120375 MAX 0.167993 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14932.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14932.6 PRESSURE: 5677000 216.877 67.4614 -118.004 67.4601 244.964 -116.961 -118.004 -116.961 264.493 GPRESSURE: 5677000 214.336 181.778 -81.9489 30.2969 285.319 -76.7605 -109.769 -142.798 316.419 PRESSAVG: 5677000 -1.18593 6.0448 0.65657 6.04478 3.11917 -6.6105 0.656608 -6.61049 -3.77437 GPRESSAVG: 5677000 -1.17176 6.67378 0.383798 5.21998 3.15404 -6.554 0.829219 -6.44549 -3.47827 TIMING: 5677000 CPU: 14930.7, 0.00261401/step Wall: 14930.7, 0.00261401/step, 3.13899 hours remaining, 213.386719 MB of memory in use. ENERGY: 5677000 613.9983 1946.9626 1835.0228 111.0718 -212812.5885 18386.2647 0.0000 0.0000 34697.2299 -155222.0384 300.3766 -189919.2683 -155132.2465 300.9668 242.1114 272.0248 561188.6938 -0.6137 -0.4987 PRESSURE: 5678000 -66.7048 -39.7077 -2.41133 -39.7084 -90.9696 -184.012 -2.41078 -184.011 -143.591 GPRESSURE: 5678000 -7.70326 17.0849 16.942 6.1075 -61.74 -180.516 5.47266 -161.528 -141.624 PRESSAVG: 5678000 3.56058 -29.5354 -11.3706 -29.5354 -3.15343 -13.8503 -11.3706 -13.8504 -2.76985 GPRESSAVG: 5678000 3.48024 -29.9468 -11.5298 -29.061 -3.34257 -13.367 -11.2055 -14.4483 -2.66278 TIMING: 5678000 CPU: 14933.3, 0.0026006/step Wall: 14933.3, 0.0026006/step, 3.12216 hours remaining, 213.386719 MB of memory in use. ENERGY: 5678000 647.2450 1947.1658 1861.2933 104.0832 -212884.1289 18136.3661 0.0000 0.0000 34731.1483 -155456.8273 300.6702 -190187.9756 -155366.3664 300.2955 -100.4218 -70.3558 563022.6510 -0.7876 -0.8417 PRESSURE: 5679000 -22.5333 -52.1092 3.59077 -52.1098 -322.196 148.953 3.5919 148.953 -246.902 GPRESSURE: 5679000 41.5196 -52.1654 38.1233 -39.4042 -285.539 128.147 -28.9335 53.7197 -243.974 PRESSAVG: 5679000 -6.5061 40.9905 -8.10364 40.9905 -7.20979 17.309 -8.10366 17.309 14.9238 GPRESSAVG: 5679000 -6.38248 41.2219 -7.84392 41.021 -7.11139 16.016 -8.35655 18.5262 14.7342 TIMING: 5679000 CPU: 14936, 0.00260736/step Wall: 14936, 0.00260736/step, 3.12955 hours remaining, 213.386719 MB of memory in use. ENERGY: 5679000 666.0797 1935.2429 1824.9147 103.5074 -212582.8186 17989.3348 0.0000 0.0000 34527.0180 -155536.7210 298.9030 -190063.7390 -155443.2885 299.8261 -197.2104 -162.6645 562730.6546 0.4026 0.4135 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5680000 WRITING COORDINATES TO RESTART FILE AT STEP 5680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5680000 287.195 51.5333 -49.6281 51.5334 42.8953 -82.5546 -49.6276 -82.5543 -49.5759 GPRESSURE: 5680000 280.193 34.1223 -6.71736 80.9556 100.019 0.351122 -120.674 -61.824 2.56036 PRESSAVG: 5680000 2.38221 28.9976 -30.616 28.9976 -7.22313 24.2322 -30.616 24.2322 -0.347522 GPRESSAVG: 5680000 2.18467 29.2393 -30.8139 28.6078 -7.02915 24.4095 -30.4506 24.1355 -0.347771 TIMING: 5680000 CPU: 14938.6, 0.00267273/step Wall: 14938.6, 0.00267273/step, 3.20727 hours remaining, 213.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5680000 599.2951 1902.8282 1827.9813 102.8601 -212881.2976 18188.5764 0.0000 0.0000 34753.6910 -155506.0656 300.8654 -190259.7566 -155405.6818 300.6020 93.5048 127.5906 560940.8011 -1.7295 -1.7307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5680000 LDB: ============= START OF LOAD BALANCING ============== 14942.8 LDB: ============== END OF LOAD BALANCING =============== 14942.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14942.8 LDB: ============= START OF LOAD BALANCING ============== 14943 LDB: Largest compute 5797 load 0.026493 is 22.0% of average load 0.120398 LDB: Average compute 0.001362 is 1.1% of average load 0.120398 LDB: TIME 14943 LOAD: AVG 0.120398 MAX 0.167964 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 14943 LOAD: AVG 0.120398 MAX 0.167964 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: TIME 14943 LOAD: AVG 0.120398 MAX 0.167964 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14943 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14943 PRESSURE: 5681000 -233.66 31.1121 -24.3393 31.1126 339.669 -35.1011 -24.3392 -35.1001 -161.693 GPRESSURE: 5681000 -156.922 10.8316 -59.8644 128.835 312.021 -118.598 -59.2981 28.4608 -112.4 PRESSAVG: 5681000 -22.6197 -22.9168 3.01339 -22.9168 34.6341 -6.08618 3.01335 -6.0862 -35.564 GPRESSAVG: 5681000 -22.6632 -22.9143 3.33446 -22.5371 34.5718 -5.81151 3.03433 -6.54454 -35.6339 TIMING: 5681000 CPU: 14941.2, 0.00262097/step Wall: 14941.2, 0.00262097/step, 3.14443 hours remaining, 211.777344 MB of memory in use. ENERGY: 5681000 630.6244 1866.8756 1851.3938 108.2211 -212902.9575 18233.0109 0.0000 0.0000 34547.0648 -155665.7669 299.0766 -190212.8318 -155585.2929 299.9866 -18.5614 14.2328 562373.8406 -7.8499 -7.9084 PRESSURE: 5682000 -179.708 46.2196 -213.082 46.2203 -101.103 -101.543 -213.081 -101.544 -8.23079 GPRESSURE: 5682000 -134.976 162.325 -153.426 -27.3472 -74.2396 -47.6983 -295.274 -146.887 25.8618 PRESSAVG: 5682000 -29.1056 4.75639 2.38016 4.75636 17.598 -9.4694 2.38017 -9.46941 4.72664 GPRESSAVG: 5682000 -29.0923 4.82548 2.68979 4.26873 17.5468 -9.39782 2.11291 -9.3445 4.7305 TIMING: 5682000 CPU: 14943.9, 0.00260563/step Wall: 14943.9, 0.00260563/step, 3.12531 hours remaining, 211.777344 MB of memory in use. ENERGY: 5682000 687.1127 1917.2714 1833.9048 105.5640 -213095.7859 18204.8982 0.0000 0.0000 34415.6543 -155931.3804 297.9390 -190347.0347 -155837.6909 298.8044 -96.3471 -61.1180 560856.9568 -2.2603 -2.2717 PRESSURE: 5683000 29.9026 -21.9283 69.9078 -21.9284 14.4954 39.084 69.9072 39.0824 101.414 GPRESSURE: 5683000 86.9977 -33.5284 21.1683 28.4341 40.183 84.0749 54.2365 -12.8556 122.211 PRESSAVG: 5683000 -15.5265 9.34015 13.6193 9.34016 3.17621 2.91229 13.6193 2.91229 22.4012 GPRESSAVG: 5683000 -15.7419 8.9705 13.6599 9.53239 3.42885 2.8382 13.6356 2.80227 22.348 TIMING: 5683000 CPU: 14946.5, 0.00260579/step Wall: 14946.5, 0.00260579/step, 3.12478 hours remaining, 211.777344 MB of memory in use. ENERGY: 5683000 648.7558 1858.9491 1851.7344 110.4808 -212733.4133 18100.6067 0.0000 0.0000 34277.1313 -155885.7552 296.7398 -190162.8865 -155793.9111 299.3851 48.6041 83.1306 561105.8455 3.3503 3.3450 PRESSURE: 5684000 -68.4413 27.3636 -166.135 27.3642 -134.947 -5.90621 -166.135 -5.9059 241.855 GPRESSURE: 5684000 -22.5191 84.4476 -104.905 -22.7598 -77.5958 13.0395 -213.929 -93.5899 241.066 PRESSAVG: 5684000 -51.2099 5.65584 -14.4598 5.65581 22.8997 -13.5774 -14.4598 -13.5773 1.51206 GPRESSAVG: 5684000 -51.1995 6.04193 -14.7482 5.42526 22.9167 -13.5245 -14.6083 -13.432 1.43081 TIMING: 5684000 CPU: 14949.1, 0.00261631/step Wall: 14949.1, 0.00261631/step, 3.13667 hours remaining, 211.777344 MB of memory in use. ENERGY: 5684000 608.8320 1885.6562 1797.9021 104.4328 -212597.8855 17994.8609 0.0000 0.0000 34511.7070 -155694.4943 298.7705 -190206.2014 -155607.5289 298.9460 12.8222 46.9839 562286.2098 -8.9327 -8.9507 LDB: ============= START OF LOAD BALANCING ============== 14953.2 LDB: ============== END OF LOAD BALANCING =============== 14953.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14953.2 LDB: ============= START OF LOAD BALANCING ============== 14953.5 LDB: Largest compute 5797 load 0.027614 is 22.9% of average load 0.120449 LDB: Average compute 0.001359 is 1.1% of average load 0.120449 LDB: TIME 14953.5 LOAD: AVG 0.120449 MAX 0.170198 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.438 MB LDB: TIME 14953.5 LOAD: AVG 0.120449 MAX 0.170198 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.438 MB LDB: TIME 14953.5 LOAD: AVG 0.120449 MAX 0.170198 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14953.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14953.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5685000 WRITING COORDINATES TO RESTART FILE AT STEP 5685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5685000 47.7653 -26.4567 -190.451 -26.4565 -5.41997 36.2425 -190.45 36.2439 134.06 GPRESSURE: 5685000 108.301 -67.036 -132.861 68.0523 13.003 105.701 -124.772 65.0179 154.362 PRESSAVG: 5685000 -2.80169 12.8922 -37.5418 12.8923 -13.2623 -5.36421 -37.5418 -5.36422 30.2986 GPRESSAVG: 5685000 -2.93772 12.5976 -37.2038 13.231 -13.3481 -5.27009 -37.8153 -5.52065 30.4646 TIMING: 5685000 CPU: 14951.9, 0.00282394/step Wall: 14951.9, 0.00282394/step, 3.38481 hours remaining, 211.984375 MB of memory in use. ENERGY: 5685000 617.8311 1839.5972 1823.5932 102.4610 -212879.9979 18208.3036 0.0000 0.0000 34602.5389 -155685.6730 299.5568 -190288.2118 -155583.9473 299.6509 58.8018 91.8888 562846.8179 4.7449 4.7263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5685000 PRESSURE: 5686000 116.014 21.3444 -117.584 21.3449 139.33 -4.61454 -117.583 -4.61397 -201.981 GPRESSURE: 5686000 82.3131 -50.6804 -145.228 107.71 210.978 28.7898 -102.162 -67.767 -142.687 PRESSAVG: 5686000 -28.2396 4.2949 15.5011 4.29493 5.59418 1.92764 15.5012 1.92758 35.3759 GPRESSAVG: 5686000 -28.0859 4.03674 15.662 4.38077 5.61348 1.51759 15.8377 1.43889 35.2966 TIMING: 5686000 CPU: 14954.5, 0.0026172/step Wall: 14954.5, 0.0026172/step, 3.13628 hours remaining, 211.984375 MB of memory in use. ENERGY: 5686000 636.8121 1931.7492 1819.5584 101.6035 -212809.3419 18102.6338 0.0000 0.0000 34453.9213 -155763.0635 298.2702 -190216.9849 -155663.6358 298.8581 17.7877 50.2014 563870.6128 4.2435 4.2747 PRESSURE: 5687000 105.813 14.3611 128.953 14.3626 -10.5307 -10.8394 128.953 -10.8395 -80.822 GPRESSURE: 5687000 155.288 28.3458 106.96 -58.1722 12.0572 35.9415 175.103 -7.82955 -57.8387 PRESSAVG: 5687000 -12.3109 16.0779 -11.9916 16.0778 2.47248 -25.9155 -11.9916 -25.9155 24.0239 GPRESSAVG: 5687000 -11.9773 16.2579 -12.153 16.0007 2.38585 -25.7942 -12.4577 -25.6189 23.8333 TIMING: 5687000 CPU: 14957.1, 0.00261173/step Wall: 14957.1, 0.00261173/step, 3.129 hours remaining, 211.984375 MB of memory in use. ENERGY: 5687000 636.6453 1879.3418 1845.1177 120.3865 -212424.5528 18088.0266 0.0000 0.0000 34703.1880 -155151.8469 300.4282 -189855.0349 -155058.6543 299.8936 4.8202 36.5022 562357.6819 4.7285 4.7473 PRESSURE: 5688000 -91.2514 104.356 24.9 104.358 -62.8244 -129.907 24.8995 -129.907 72.6682 GPRESSURE: 5688000 -37.6612 63.036 60.9723 108.719 -52.2379 -165.568 69.6522 -140.863 113.298 PRESSAVG: 5688000 11.2393 11.7912 2.5299 11.7913 -5.0663 -19.8624 2.52993 -19.8623 -4.41079 GPRESSAVG: 5688000 11.2512 11.9704 2.49379 11.6974 -5.05719 -19.969 2.71064 -19.9546 -4.4495 TIMING: 5688000 CPU: 14959.7, 0.00261582/step Wall: 14959.7, 0.00261582/step, 3.13317 hours remaining, 211.984375 MB of memory in use. ENERGY: 5688000 653.3358 1931.7916 1811.5838 104.3043 -211985.9878 17958.3763 0.0000 0.0000 34153.3166 -155373.2795 295.6679 -189526.5961 -155279.3226 300.4387 -27.1358 7.7995 563871.5541 0.5874 0.5815 LDB: ============= START OF LOAD BALANCING ============== 14963.9 LDB: ============== END OF LOAD BALANCING =============== 14963.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14963.9 LDB: ============= START OF LOAD BALANCING ============== 14964.2 LDB: Largest compute 5797 load 0.027097 is 22.5% of average load 0.120404 LDB: Average compute 0.001353 is 1.1% of average load 0.120404 LDB: TIME 14964.2 LOAD: AVG 0.120404 MAX 0.170538 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 14964.2 LOAD: AVG 0.120404 MAX 0.170538 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.18 MB LDB: TIME 14964.2 LOAD: AVG 0.120404 MAX 0.170538 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.18 MB LDB: ============== END OF LOAD BALANCING =============== 14964.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14964.2 PRESSURE: 5689000 345.808 68.4444 66.7966 68.4428 107.603 230.178 66.7974 230.177 -50.1916 GPRESSURE: 5689000 368.264 38.4253 139.65 50.1716 95.7515 261.954 86.417 275.849 52.1401 PRESSAVG: 5689000 46.3967 -5.22355 4.88066 -5.22355 -51.1764 -34.2669 4.88065 -34.2668 -7.59128 GPRESSAVG: 5689000 46.0412 -5.05157 5.18424 -5.41814 -51.2791 -34.5496 4.66848 -34.1719 -7.23666 TIMING: 5689000 CPU: 14962.4, 0.0026193/step Wall: 14962.4, 0.0026193/step, 3.13662 hours remaining, 211.015625 MB of memory in use. ENERGY: 5689000 615.6703 1866.4635 1843.4570 104.4446 -212829.7391 18149.4679 0.0000 0.0000 34796.9637 -155453.2722 301.2400 -190250.2359 -155361.1903 300.1868 134.4067 172.0517 561103.9559 -4.1237 -4.1582 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5690000 WRITING COORDINATES TO RESTART FILE AT STEP 5690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5690000 -320.096 235.678 157.396 235.679 -212.641 -85.3624 157.395 -85.3625 -331.437 GPRESSURE: 5690000 -322.344 236.952 228.854 243.618 -108.45 -139.038 214.993 71.6167 -330.297 PRESSAVG: 5690000 -5.14182 16.0845 20.3878 16.0845 6.26433 0.695069 20.3878 0.695085 -4.22027 GPRESSAVG: 5690000 -5.12127 15.3939 20.5028 16.4488 6.2571 0.848976 20.666 0.80049 -4.17792 TIMING: 5690000 CPU: 14965, 0.00262807/step Wall: 14965, 0.00262807/step, 3.14639 hours remaining, 211.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5690000 638.5298 1877.9828 1830.4105 103.1880 -212183.9688 17806.8994 0.0000 0.0000 34501.5176 -155425.4408 298.6823 -189926.9584 -155332.7557 300.1560 -288.0581 -253.6971 563511.0684 -1.0326 -1.0140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5690000 PRESSURE: 5691000 -206.034 -33.2286 224.07 -33.229 -222.764 -70.1525 224.069 -70.1528 -169.266 GPRESSURE: 5691000 -228.149 -94.6485 212.102 -12.7626 -147.411 -100.757 213.109 -18.8492 -122.085 PRESSAVG: 5691000 -23.7528 17.976 27.0989 17.976 -1.81363 29.2019 27.0989 29.202 34.9743 GPRESSAVG: 5691000 -23.637 18.0848 27.0299 17.9689 -1.93879 28.8404 27.1736 29.3272 34.8916 TIMING: 5691000 CPU: 14967.6, 0.00261161/step Wall: 14967.6, 0.00261161/step, 3.12595 hours remaining, 211.214844 MB of memory in use. ENERGY: 5691000 674.0096 1919.6374 1871.0215 110.9675 -212796.5941 18045.8625 0.0000 0.0000 34712.1203 -155462.9753 300.5055 -190175.0955 -155368.8267 300.4121 -199.3547 -165.8819 561672.3230 3.1360 3.1053 PRESSURE: 5692000 -59.3768 125.682 103.839 125.681 -238.6 -84.0222 103.84 -84.0228 -40.4653 GPRESSURE: 5692000 -72.6448 190.216 109.22 69.0456 -207.411 -26.2317 43.5846 -150.626 47.7115 PRESSAVG: 5692000 -3.87643 23.6144 5.85167 23.6144 -15.2561 -0.904635 5.85166 -0.904598 21.7191 GPRESSAVG: 5692000 -4.1528 23.812 5.65342 23.3448 -15.0371 -0.480724 5.47731 -1.10791 21.4764 TIMING: 5692000 CPU: 14970.2, 0.0026148/step Wall: 14970.2, 0.0026148/step, 3.12904 hours remaining, 211.214844 MB of memory in use. ENERGY: 5692000 661.2760 1923.2884 1826.3934 101.3390 -212531.7181 17885.1125 0.0000 0.0000 34667.5111 -155466.7976 300.1193 -190134.3087 -155365.4181 299.9223 -112.8139 -77.4480 562221.8406 0.8622 0.7622 LDB: ============= START OF LOAD BALANCING ============== 14974.4 LDB: ============== END OF LOAD BALANCING =============== 14974.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14974.4 LDB: ============= START OF LOAD BALANCING ============== 14974.6 LDB: Largest compute 5797 load 0.027993 is 23.3% of average load 0.120335 LDB: Average compute 0.001354 is 1.1% of average load 0.120335 LDB: TIME 14974.6 LOAD: AVG 0.120335 MAX 0.171116 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.594 MB LDB: TIME 14974.6 LOAD: AVG 0.120335 MAX 0.171116 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: TIME 14974.6 LOAD: AVG 0.120335 MAX 0.171116 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: ============== END OF LOAD BALANCING =============== 14974.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14974.6 PRESSURE: 5693000 -119.759 -8.91531 -84.5955 -8.91545 -8.21577 -27.3761 -84.596 -27.3765 247.673 GPRESSURE: 5693000 -61.1546 32.7821 -128.033 -58.9538 86.2731 -86.4554 -0.489064 -91.8896 196.18 PRESSAVG: 5693000 -27.6521 15.3828 5.99787 15.3828 6.18767 -8.62873 5.99787 -8.62875 36.4173 GPRESSAVG: 5693000 -27.3196 15.5673 6.21946 15.1512 6.14747 -9.12736 6.14496 -8.63117 36.2164 TIMING: 5693000 CPU: 14972.8, 0.00262207/step Wall: 14972.8, 0.00262207/step, 3.13701 hours remaining, 212.039062 MB of memory in use. ENERGY: 5693000 622.5643 1873.3602 1826.2179 108.2275 -213025.2908 18334.5525 0.0000 0.0000 34625.7963 -155634.5721 299.7582 -190260.3684 -155535.5662 299.8174 39.8997 73.7662 563222.8138 4.9843 5.0148 PRESSURE: 5694000 -149.914 -88.7114 -58.2649 -88.7124 -69.7157 -67.7846 -58.2658 -67.7859 -185.042 GPRESSURE: 5694000 -143.405 -20.374 -117.799 -46.9305 9.12247 -106.082 19.6109 -45.742 -173.745 PRESSAVG: 5694000 -31.6116 2.9929 26.3481 2.99291 -4.44063 1.9361 26.3481 1.93609 3.6293 GPRESSAVG: 5694000 -31.6142 2.88201 26.8287 3.47941 -4.63226 1.89589 26.2451 1.52777 3.7942 TIMING: 5694000 CPU: 14975.4, 0.00260281/step Wall: 14975.4, 0.00260281/step, 3.11324 hours remaining, 212.242188 MB of memory in use. ENERGY: 5694000 630.0144 1915.5591 1819.5125 105.7098 -212560.1704 17909.0705 0.0000 0.0000 34307.5264 -155872.7776 297.0029 -190180.3040 -155777.9741 298.6758 -134.8904 -102.6761 563607.1599 -10.8077 -10.8174 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5695000 WRITING COORDINATES TO RESTART FILE AT STEP 5695000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5695000 423.012 -103.906 47.984 -103.907 161.132 0.544867 47.9847 0.543573 211.536 GPRESSURE: 5695000 461.465 -164.421 124.201 -63.3927 188.079 22.7796 -34.8048 -21.6138 242.345 PRESSAVG: 5695000 1.02455 4.46892 23.4316 4.46891 -11.3374 -18.3982 23.4316 -18.3982 13.2824 GPRESSAVG: 5695000 0.844593 4.589 23.4248 3.91445 -11.3602 -18.4013 23.6828 -17.8189 13.4515 TIMING: 5695000 CPU: 14978.1, 0.00267662/step Wall: 14978.1, 0.00267662/step, 3.2008 hours remaining, 212.242188 MB of memory in use. ENERGY: 5695000 616.9341 1912.5907 1843.9286 99.0335 -213623.0898 18807.0828 0.0000 0.0000 34446.6579 -155896.8622 298.2074 -190343.5201 -155803.4509 299.0579 265.2269 297.2965 561413.8320 0.9898 0.9786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5695000 WRITING VELOCITIES TO RESTART FILE AT STEP 5695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5696000 92.821 -9.45766 -41.3951 -9.45722 -68.8365 -129.103 -41.3954 -129.104 -210.901 GPRESSURE: 5696000 95.7292 -59.2894 -61.2051 -61.3911 -2.71732 -163.207 -77.9679 -89.5649 -165.219 PRESSAVG: 5696000 41.8196 -9.1124 8.42582 -9.11239 -6.71572 26.8682 8.42582 26.8682 -34.5984 GPRESSAVG: 5696000 41.9525 -9.40353 8.17505 -9.02601 -6.9598 26.6903 8.37959 26.8759 -34.6714 TIMING: 5696000 CPU: 14980.7, 0.00261632/step Wall: 14980.7, 0.00261633/step, 3.12796 hours remaining, 212.242188 MB of memory in use. ENERGY: 5696000 644.8233 1894.2310 1827.9600 107.2628 -212967.5856 18142.1031 0.0000 0.0000 34351.9780 -155999.2275 297.3877 -190351.2055 -155902.8518 298.9467 -62.3054 -24.0690 561498.7728 0.1685 0.1071 LDB: ============= START OF LOAD BALANCING ============== 14984.9 LDB: ============== END OF LOAD BALANCING =============== 14984.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14984.9 LDB: ============= START OF LOAD BALANCING ============== 14985.1 LDB: Largest compute 5797 load 0.026883 is 22.3% of average load 0.120463 LDB: Average compute 0.001353 is 1.1% of average load 0.120463 LDB: TIME 14985.2 LOAD: AVG 0.120463 MAX 0.170823 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 14985.2 LOAD: AVG 0.120463 MAX 0.170823 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: TIME 14985.2 LOAD: AVG 0.120463 MAX 0.170823 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: ============== END OF LOAD BALANCING =============== 14985.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14985.2 PRESSURE: 5697000 109.133 -29.5423 -104.491 -29.543 -90.2721 -237.718 -104.49 -237.718 -104.48 GPRESSURE: 5697000 95.5912 88.4831 -85.1272 -38.5457 -45.2625 -217.537 -102.358 -230.826 -50.666 PRESSAVG: 5697000 25.7522 0.259743 -13.4342 0.259716 -14.7386 -2.0193 -13.4342 -2.01934 -4.60089 GPRESSAVG: 5697000 25.8557 0.415226 -13.0563 0.668859 -14.803 -2.04272 -13.8825 -2.06088 -4.87244 TIMING: 5697000 CPU: 14983.4, 0.00262993/step Wall: 14983.4, 0.00262993/step, 3.14349 hours remaining, 211.070312 MB of memory in use. ENERGY: 5697000 620.6022 1937.6628 1826.7388 98.9411 -212518.5478 17893.6487 0.0000 0.0000 34537.4931 -155603.4612 298.9937 -190140.9543 -155516.6665 298.8382 -28.5397 -0.1124 560270.8969 2.1375 2.0601 PRESSURE: 5698000 36.1174 66.6423 32.7879 66.6424 2.45169 21.2326 32.7865 21.2349 71.3061 GPRESSURE: 5698000 45.0067 53.0874 -29.6776 100.675 5.05655 -53.352 64.3974 92.343 158.088 PRESSAVG: 5698000 -29.5971 5.66389 -20.6782 5.6639 30.8522 12.6075 -20.6781 12.6075 8.64062 GPRESSAVG: 5698000 -29.6098 5.32309 -20.6956 5.63115 30.9295 13.081 -20.55 12.2163 8.44587 TIMING: 5698000 CPU: 14986, 0.00260769/step Wall: 14986, 0.00260769/step, 3.11619 hours remaining, 211.269531 MB of memory in use. ENERGY: 5698000 650.1755 1896.1678 1848.1246 109.8115 -213024.1492 18336.3713 0.0000 0.0000 34754.5668 -155428.9317 300.8730 -190183.4985 -155330.0226 299.8383 36.6251 69.3838 562329.8529 3.2986 3.2552 PRESSURE: 5699000 55.95 40.0377 19.59 40.0376 28.7848 -67.7127 19.5897 -67.7109 87.4699 GPRESSURE: 5699000 1.13547 -19.4764 70.8381 4.66835 40.5626 -14.5258 31.294 -108.355 217.386 PRESSAVG: 5699000 18.3356 21.9608 11.5896 21.9607 -8.54544 -45.0437 11.5896 -45.0437 3.61937 GPRESSAVG: 5699000 18.3124 22.1194 11.5646 21.6799 -8.36546 -45.1759 11.7755 -45.3451 3.53241 TIMING: 5699000 CPU: 14988.6, 0.00260976/step Wall: 14988.6, 0.00260976/step, 3.11794 hours remaining, 211.527344 MB of memory in use. ENERGY: 5699000 623.7784 1923.7035 1845.2152 119.4114 -213264.4347 18259.4782 0.0000 0.0000 34723.1922 -155769.6558 300.6013 -190492.8480 -155674.1144 300.2076 57.4016 86.3613 560460.2011 4.4698 4.4931 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5700000 WRITING COORDINATES TO RESTART FILE AT STEP 5700000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5700000 90.6278 71.3462 -179.096 71.3474 -122.782 111.126 -179.096 111.124 -61.5875 GPRESSURE: 5700000 68.5837 99.6781 -151.633 75.6771 -36.0919 102.17 -150.382 125.73 -22.5033 PRESSAVG: 5700000 14.3851 -35.0826 -24.8787 -35.0826 1.08068 -1.1746 -24.8787 -1.17456 -11.7656 GPRESSAVG: 5700000 14.3706 -35.2287 -24.7774 -35.084 1.05316 -1.56227 -25.3303 -0.0483484 -11.4318 TIMING: 5700000 CPU: 14991.2, 0.0026353/step Wall: 14991.2, 0.0026353/step, 3.14772 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5700000 642.1868 1914.3391 1850.2266 111.4611 -212663.4324 18078.6011 0.0000 0.0000 34375.2341 -155691.3836 297.5890 -190066.6177 -155595.0056 299.1993 -31.2472 3.3295 562503.6383 1.2334 1.3307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700000 WRITING VELOCITIES TO RESTART FILE AT STEP 5700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14995.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14995.4 LDB: =============== DONE WITH MIGRATION ================ 14995.4 LDB: ============= START OF LOAD BALANCING ============== 14995.6 LDB: Largest compute 5797 load 0.026903 is 22.4% of average load 0.120370 LDB: Average compute 0.001348 is 1.1% of average load 0.120370 LDB: TIME 14995.6 LOAD: AVG 0.12037 MAX 0.170958 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.77 MB LDB: TIME 14995.6 LOAD: AVG 0.12037 MAX 0.170958 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.84 MB LDB: TIME 14995.6 LOAD: AVG 0.12037 MAX 0.170958 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14995.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14995.6 PRESSURE: 5701000 -368.361 -14.1555 -158.989 -14.1565 -211.375 111.919 -158.99 111.919 -245.167 GPRESSURE: 5701000 -328.129 42.7483 -165.435 -47.7841 -239.618 68.3146 -91.5646 181.719 -155.559 PRESSAVG: 5701000 -21.4731 8.30707 -7.32745 8.3071 32.6465 -17.2801 -7.32746 -17.28 -11.9763 GPRESSAVG: 5701000 -21.69 8.23743 -7.7502 8.45668 32.6391 -17.1947 -6.87041 -17.5447 -11.911 TIMING: 5701000 CPU: 14993.8, 0.0026223/step Wall: 14993.8, 0.0026223/step, 3.13147 hours remaining, 212.535156 MB of memory in use. ENERGY: 5701000 687.2517 1877.0613 1870.5364 122.9775 -212432.2326 17877.9140 0.0000 0.0000 34460.7819 -155535.7098 298.3296 -189996.4917 -155452.8980 299.1105 -274.9678 -241.1022 563728.4629 -0.2676 -0.3206 PRESSURE: 5702000 -120.181 30.448 -63.7603 30.4479 -25.7286 161.851 -63.7607 161.851 123.794 GPRESSURE: 5702000 -17.031 -10.2041 -23.8413 137.726 -29.963 102.772 -46.4794 141.528 122.888 PRESSAVG: 5702000 -12.8301 14.8149 -7.67284 14.8148 -1.21908 -0.792535 -7.67289 -0.79251 15.9925 GPRESSAVG: 5702000 -12.7035 14.9629 -7.60012 14.5926 -1.23449 -0.838565 -7.76433 -0.512306 16.0046 TIMING: 5702000 CPU: 14996.4, 0.00260398/step Wall: 14996.4, 0.00260398/step, 3.10886 hours remaining, 212.734375 MB of memory in use. ENERGY: 5702000 683.9295 1854.4138 1845.8842 105.0768 -212830.5346 18207.7055 0.0000 0.0000 34695.1974 -155438.3274 300.3590 -190133.5248 -155348.8866 299.5213 -7.3721 25.2980 561313.3861 0.6478 0.6889 PRESSURE: 5703000 17.0499 144.331 53.3839 144.332 -58.0374 67.6697 53.3842 67.6691 21.5865 GPRESSURE: 5703000 85.7409 117.991 16.2774 71.8225 3.46497 74.8789 112.03 157.573 -18.4433 PRESSAVG: 5703000 -0.247823 32.4642 6.15206 32.4642 27.1881 23.7327 6.15205 23.7326 -14.2955 GPRESSAVG: 5703000 -0.197965 32.7807 6.00607 32.5198 27.1355 24.3012 6.24928 23.1244 -14.3364 TIMING: 5703000 CPU: 14999, 0.00260342/step Wall: 14999, 0.00260342/step, 3.10747 hours remaining, 212.734375 MB of memory in use. ENERGY: 5703000 628.5275 1834.9061 1846.1269 106.4408 -212928.3222 18135.6250 0.0000 0.0000 34684.6438 -155692.0521 300.2676 -190376.6959 -155590.3489 299.9154 -6.4670 23.5875 562759.9234 4.2149 4.2004 PRESSURE: 5704000 -102.127 51.9708 -42.2921 51.9722 -31.2358 -72.7416 -42.2921 -72.743 22.6118 GPRESSURE: 5704000 -37.1032 -49.1599 -156.029 115.875 -76.349 -67.5845 -20.704 -35.5842 84.6534 PRESSAVG: 5704000 27.9983 -8.03076 -9.28577 -8.03076 -34.2573 -0.678112 -9.28578 -0.67812 -4.15191 GPRESSAVG: 5704000 27.7184 -8.61025 -8.43021 -7.82981 -34.1909 -0.558013 -9.77462 -0.594512 -4.12444 TIMING: 5704000 CPU: 15001.7, 0.00260196/step Wall: 15001.7, 0.00260196/step, 3.105 hours remaining, 212.734375 MB of memory in use. ENERGY: 5704000 620.3804 1895.5019 1857.8229 109.3588 -212752.9554 18034.6985 0.0000 0.0000 34408.9061 -155826.2867 297.8805 -190235.1928 -155733.3733 298.5818 -36.9170 -9.5996 563078.9117 -3.4703 -3.5323 LDB: ============= START OF LOAD BALANCING ============== 15005.8 LDB: ============== END OF LOAD BALANCING =============== 15005.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15005.8 LDB: ============= START OF LOAD BALANCING ============== 15006.1 LDB: Largest compute 5797 load 0.027627 is 22.9% of average load 0.120397 LDB: Average compute 0.001344 is 1.1% of average load 0.120397 LDB: TIME 15006.1 LOAD: AVG 0.120397 MAX 0.170343 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.512 MB LDB: TIME 15006.1 LOAD: AVG 0.120397 MAX 0.170343 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: TIME 15006.1 LOAD: AVG 0.120397 MAX 0.170343 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: ============== END OF LOAD BALANCING =============== 15006.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15006.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5705000 WRITING COORDINATES TO RESTART FILE AT STEP 5705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5705000 -272.658 11.6884 -85.3042 11.6879 -12.0978 -20.8559 -85.3044 -20.8545 198.359 GPRESSURE: 5705000 -169.617 21.7318 -125.071 -43.256 2.22072 24.3312 -39.5126 -21.0402 178.405 PRESSAVG: 5705000 31.2954 6.47375 -20.8773 6.47372 6.5352 -13.2834 -20.8773 -13.2835 -8.75992 GPRESSAVG: 5705000 31.2657 6.82134 -21.6621 6.15457 6.34894 -13.6505 -20.3486 -13.0324 -8.80193 TIMING: 5705000 CPU: 15004.3, 0.00263671/step Wall: 15004.3, 0.00263671/step, 3.14575 hours remaining, 211.714844 MB of memory in use. ENERGY: 5705000 675.3360 1871.7948 1875.2691 109.8602 -213038.2963 18164.2805 0.0000 0.0000 34713.2783 -155628.4774 300.5155 -190341.7557 -155541.5661 298.9987 -28.7989 3.6695 561795.4826 9.6902 9.6042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5705000 PRESSURE: 5706000 226.507 215.695 40.0391 215.694 401.255 -48.3659 40.038 -48.3643 316.97 GPRESSURE: 5706000 281.506 234.229 62.8375 184.33 439.05 13.274 35.7489 -108.41 325.09 PRESSAVG: 5706000 -20.6201 -25.9182 10.3539 -25.9181 22.7471 -14.4518 10.3539 -14.4518 -23.2242 GPRESSAVG: 5706000 -20.554 -26.2583 10.2774 -25.7611 22.8756 -14.2565 10.3085 -14.586 -23.3261 TIMING: 5706000 CPU: 15006.9, 0.00260781/step Wall: 15006.9, 0.00260781/step, 3.11053 hours remaining, 211.714844 MB of memory in use. ENERGY: 5706000 636.6941 1850.7126 1839.9465 90.5539 -213261.0221 18689.9999 0.0000 0.0000 34537.6546 -155615.4606 298.9951 -190153.1151 -155526.3069 299.3044 314.9107 348.5487 562040.4482 -7.0324 -7.0015 PRESSURE: 5707000 16.6035 35.5693 37.4782 35.569 59.8744 178.068 37.4779 178.069 -355.755 GPRESSURE: 5707000 15.5796 -24.1093 69.7132 33.6501 121.044 144.156 -2.09806 88.2808 -315.234 PRESSAVG: 5707000 2.74878 3.05046 4.80417 3.05048 -25.7104 15.7814 4.80416 15.7814 23.5744 GPRESSAVG: 5707000 3.12236 2.72773 4.92154 3.12974 -25.7981 15.2962 4.9627 15.8705 23.6572 TIMING: 5707000 CPU: 15009.5, 0.00260029/step Wall: 15009.5, 0.00260029/step, 3.10085 hours remaining, 211.714844 MB of memory in use. ENERGY: 5707000 659.7197 1876.2474 1834.3975 95.8277 -212874.4187 18056.3592 0.0000 0.0000 34714.0103 -155637.8570 300.5219 -190351.8673 -155538.5900 299.4515 -93.0922 -59.5371 563436.0195 0.2043 0.3271 PRESSURE: 5708000 136.725 -54.5694 -133.593 -54.5701 -166.576 71.2708 -133.594 71.2715 25.8743 GPRESSURE: 5708000 146.576 -61.995 -114.283 58.0778 -115.407 74.5839 -150.586 130.855 69.5924 PRESSAVG: 5708000 6.82719 -18.005 -6.42838 -18.005 7.75674 8.93253 -6.42838 8.93254 -10.4747 GPRESSAVG: 5708000 6.85635 -17.5624 -6.56302 -18.0191 7.60301 8.79871 -6.40286 9.51931 -10.2199 TIMING: 5708000 CPU: 15012.1, 0.00260856/step Wall: 15012.1, 0.00260856/step, 3.10999 hours remaining, 211.714844 MB of memory in use. ENERGY: 5708000 675.9332 1872.5271 1877.8415 105.0007 -213015.3346 18379.0918 0.0000 0.0000 34598.3079 -155506.6323 299.5202 -190104.9402 -155416.1632 299.7483 -1.3255 33.5871 561719.8120 1.3697 1.4132 LDB: ============= START OF LOAD BALANCING ============== 15016.2 LDB: ============== END OF LOAD BALANCING =============== 15016.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15016.2 LDB: ============= START OF LOAD BALANCING ============== 15016.5 LDB: Largest compute 5797 load 0.028083 is 23.3% of average load 0.120467 LDB: Average compute 0.001351 is 1.1% of average load 0.120467 LDB: TIME 15016.5 LOAD: AVG 0.120467 MAX 0.171491 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.16 MB LDB: TIME 15016.5 LOAD: AVG 0.120467 MAX 0.171491 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.164 MB LDB: TIME 15016.5 LOAD: AVG 0.120467 MAX 0.171491 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15016.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15016.5 PRESSURE: 5709000 79.0017 -83.5077 -77.4664 -83.5059 192.443 -30.4942 -77.4663 -30.495 -7.60231 GPRESSURE: 5709000 103.775 -51.9931 -142.675 -148.577 204.548 -31.215 -79.1281 -10.946 41.2922 PRESSAVG: 5709000 -23.0636 28.3547 12.1109 28.3547 23.5903 12.272 12.1109 12.272 10.5292 GPRESSAVG: 5709000 -22.9815 27.9911 12.0317 28.3275 23.5999 12.9051 11.9509 11.5575 10.3975 TIMING: 5709000 CPU: 15014.7, 0.00261652/step Wall: 15014.7, 0.00261652/step, 3.11874 hours remaining, 211.269531 MB of memory in use. ENERGY: 5709000 659.7880 1933.4289 1861.1928 121.4852 -213481.0807 18405.6091 0.0000 0.0000 34405.1553 -156094.4214 297.8481 -190499.5767 -156002.8593 299.0258 87.9473 116.5384 560961.5727 3.6853 3.6720 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5710000 WRITING COORDINATES TO RESTART FILE AT STEP 5710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5710000 126.65 -74.4807 -18.8836 -74.4811 -131.272 -92.7812 -18.8831 -92.7801 -172.942 GPRESSURE: 5710000 126.688 40.2086 -124.199 -118.384 -94.259 -94.8628 39.9119 -130.21 -99.7948 PRESSAVG: 5710000 -25.9805 7.10135 4.5382 7.1014 60.2092 -36.5806 4.5382 -36.5805 -40.4382 GPRESSAVG: 5710000 -26.3216 7.35765 4.10932 7.19368 60.401 -36.8808 4.82883 -36.1331 -40.1794 TIMING: 5710000 CPU: 15017.4, 0.00267121/step Wall: 15017.4, 0.00267121/step, 3.18319 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5710000 645.5608 1860.3091 1859.6929 123.2475 -212381.6831 18012.6211 0.0000 0.0000 34318.3990 -155561.8527 297.0970 -189880.2518 -155464.1564 298.4814 -59.1881 -22.4553 561664.1055 -2.0698 -2.0333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5710000 PRESSURE: 5711000 -178.064 50.944 11.1144 50.9439 10.6194 -258.043 11.1151 -258.042 -107.069 GPRESSURE: 5711000 -138.056 13.7194 -25.1188 121.387 33.9467 -199.187 11.372 -203.93 -67.8473 PRESSAVG: 5711000 -26.7915 7.16486 -4.7488 7.16483 18.789 -10.2054 -4.74882 -10.2054 14.1544 GPRESSAVG: 5711000 -26.7911 7.29371 -4.66499 7.2744 19.0241 -9.77252 -5.25549 -10.5579 13.9443 TIMING: 5711000 CPU: 15020, 0.00261442/step Wall: 15020, 0.00261442/step, 3.11479 hours remaining, 211.269531 MB of memory in use. ENERGY: 5711000 639.0321 1862.4865 1830.3486 121.4898 -212689.2250 18166.5227 0.0000 0.0000 34479.7687 -155589.5764 298.4940 -190069.3452 -155492.7144 299.5301 -91.5046 -57.3189 563327.9987 2.0507 2.0591 PRESSURE: 5712000 -197.493 144.02 -32.4987 144.02 -234.835 48.4282 -32.4996 48.429 -159.292 GPRESSURE: 5712000 -150.683 143.333 34.0269 144.92 -186.502 77.421 -14.7275 -31.5346 -153.682 PRESSAVG: 5712000 -3.96272 -24.176 28.6073 -24.1761 35.5772 31.4473 28.6073 31.4473 -23.6163 GPRESSAVG: 5712000 -3.7122 -24.3944 28.2788 -24.6012 35.4738 30.8554 29.0003 31.8709 -23.651 TIMING: 5712000 CPU: 15022.6, 0.00261397/step Wall: 15022.6, 0.00261397/step, 3.11353 hours remaining, 211.269531 MB of memory in use. ENERGY: 5712000 635.7610 1818.0689 1859.7280 96.6009 -212881.7826 17906.8273 0.0000 0.0000 34672.2424 -155892.5542 300.1603 -190564.7965 -155791.7245 298.9141 -197.2066 -163.6221 561665.9417 2.6661 2.7036 LDB: ============= START OF LOAD BALANCING ============== 15026.8 LDB: ============== END OF LOAD BALANCING =============== 15026.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15026.8 LDB: ============= START OF LOAD BALANCING ============== 15027 LDB: Largest compute 5797 load 0.026220 is 21.8% of average load 0.120289 LDB: Average compute 0.001350 is 1.1% of average load 0.120289 LDB: TIME 15027 LOAD: AVG 0.120289 MAX 0.171601 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 15027 LOAD: AVG 0.120289 MAX 0.171601 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 15027 LOAD: AVG 0.120289 MAX 0.171601 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15027 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15027 PRESSURE: 5713000 -86.6247 112.339 12.2279 112.338 -167.477 23.3997 12.2285 23.3985 -167.64 GPRESSURE: 5713000 -76.4526 96.9985 -65.2043 79.6285 -137.402 62.4385 -50.7935 50.2183 -126.842 PRESSAVG: 5713000 -18.0646 -6.31092 4.16552 -6.31094 15.8004 1.8625 4.16551 1.86252 4.33404 GPRESSAVG: 5713000 -18.41 -5.7335 4.72068 -6.24145 15.8414 2.22522 3.51473 1.552 4.60599 TIMING: 5713000 CPU: 15025.2, 0.00262547/step Wall: 15025.2, 0.00262547/step, 3.1265 hours remaining, 211.652344 MB of memory in use. ENERGY: 5713000 652.7982 1856.2289 1862.6784 108.8427 -212810.1412 18032.2907 0.0000 0.0000 34747.2731 -155550.0292 300.8098 -190297.3023 -155450.4362 298.8109 -140.5807 -113.5655 562679.2861 0.6900 0.6791 PRESSURE: 5714000 -323.708 -129.018 17.6177 -129.018 -137.32 3.23999 17.6169 3.24016 -65.8138 GPRESSURE: 5714000 -254.323 -125.696 71.88 -80.3467 -76.8468 14.313 -9.11017 -17.0779 -95.2677 PRESSAVG: 5714000 -36.2351 -7.821 4.76693 -7.82103 48.7998 8.56944 4.76693 8.56947 -11.7165 GPRESSAVG: 5714000 -36.4031 -8.2587 4.50709 -7.39405 48.9299 8.28102 5.22827 8.9394 -11.8225 TIMING: 5714000 CPU: 15027.9, 0.00261271/step Wall: 15027.9, 0.00261271/step, 3.11058 hours remaining, 211.851562 MB of memory in use. ENERGY: 5714000 634.4606 1891.6550 1854.4862 113.3403 -212442.6269 17746.8658 0.0000 0.0000 34421.0149 -155780.8040 297.9854 -190201.8189 -155685.2859 299.3774 -175.6140 -142.1460 561338.3942 0.2827 0.2348 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5715000 WRITING COORDINATES TO RESTART FILE AT STEP 5715000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5715000 109.432 13.0148 -29.0665 13.016 37.2045 -92.3968 -29.0674 -92.3972 -94.9534 GPRESSURE: 5715000 132.842 19.1099 42.444 -35.8567 80.4204 -46.4712 -30.0489 19.3972 -77.1439 PRESSAVG: 5715000 -11.9309 30.6773 22.8419 30.6773 -6.91842 -1.73111 22.8419 -1.7311 9.43176 GPRESSAVG: 5715000 -11.6932 30.46 22.9065 30.4564 -7.31329 -1.88645 23.2054 -1.85559 9.4833 TIMING: 5715000 CPU: 15030.5, 0.00265275/step Wall: 15030.5, 0.00265275/step, 3.15751 hours remaining, 211.851562 MB of memory in use. ENERGY: 5715000 613.3628 1886.1524 1868.0265 103.1072 -212676.2298 18096.3207 0.0000 0.0000 34702.2032 -155407.0570 300.4196 -190109.2602 -155313.4929 299.6669 17.2276 45.3728 562745.9099 -3.1392 -3.1744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5715000 WRITING VELOCITIES TO RESTART FILE AT STEP 5715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5716000 -62.8576 -80.4298 213.339 -80.4313 74.615 -41.9183 213.339 -41.9188 -31.4188 GPRESSURE: 5716000 -1.65643 -72.7306 242.267 -47.2174 38.466 -70.3995 153.597 -62.9876 25.9118 PRESSAVG: 5716000 -26.5144 -8.78245 -11.9761 -8.78244 -0.730102 30.5272 -11.9761 30.5272 18.0509 GPRESSAVG: 5716000 -26.4306 -8.3176 -12.3402 -8.64507 -0.508626 30.751 -12.1129 30.6314 17.8412 TIMING: 5716000 CPU: 15033.1, 0.00261989/step Wall: 15033.1, 0.00261989/step, 3.11767 hours remaining, 211.851562 MB of memory in use. ENERGY: 5716000 647.8419 1942.2765 1818.0829 119.3211 -212870.3982 18107.5582 0.0000 0.0000 34809.5091 -155425.8085 301.3486 -190235.3175 -155334.4692 300.2960 -6.5538 20.9072 561978.1132 -3.0645 -3.0327 LDB: ============= START OF LOAD BALANCING ============== 15037.3 LDB: ============== END OF LOAD BALANCING =============== 15037.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15037.3 LDB: ============= START OF LOAD BALANCING ============== 15037.5 LDB: Largest compute 5797 load 0.028554 is 23.7% of average load 0.120414 LDB: Average compute 0.001354 is 1.1% of average load 0.120414 LDB: TIME 15037.5 LOAD: AVG 0.120414 MAX 0.170064 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 15037.5 LOAD: AVG 0.120414 MAX 0.170064 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 15037.5 LOAD: AVG 0.120414 MAX 0.170064 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: ============== END OF LOAD BALANCING =============== 15037.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15037.5 PRESSURE: 5717000 -62.7875 -108.347 147.159 -108.346 -46.6384 66.9906 147.16 66.9897 -31.344 GPRESSURE: 5717000 -51.8046 -120.098 51.4301 -106.145 -38.5475 52.1094 249.368 107.437 50.7586 PRESSAVG: 5717000 -4.00452 -3.65292 -16.9399 -3.65292 -1.23928 -6.07815 -16.94 -6.07817 24.0178 GPRESSAVG: 5717000 -4.10272 -4.14082 -16.8547 -3.45395 -1.417 -6.12629 -17.3701 -6.20038 24.3076 TIMING: 5717000 CPU: 15035.7, 0.00261509/step Wall: 15035.7, 0.00261509/step, 3.11123 hours remaining, 212.039062 MB of memory in use. ENERGY: 5717000 665.0799 1911.8148 1837.7248 107.4375 -212860.6265 18152.7044 0.0000 0.0000 34648.1893 -155537.6758 299.9520 -190185.8651 -155440.4475 299.9341 -46.9233 -13.1978 563787.0690 6.2580 6.2626 PRESSURE: 5718000 -79.9567 -46.5045 -132 -46.5048 -125.268 -19.8449 -131.999 -19.8449 -96.1303 GPRESSURE: 5718000 -39.9452 31.3067 -62.4564 5.26416 -71.9469 -39.2238 -188.275 -5.9475 -95.5007 PRESSAVG: 5718000 6.33886 15.0734 -21.108 15.0734 -26.4037 31.1954 -21.108 31.1954 9.77369 GPRESSAVG: 5718000 6.39218 15.4712 -21.2446 14.9424 -26.3838 31.0966 -20.8235 31.1831 9.77429 TIMING: 5718000 CPU: 15038.3, 0.00259821/step Wall: 15038.3, 0.00259821/step, 3.09043 hours remaining, 212.039062 MB of memory in use. ENERGY: 5718000 634.9837 1908.6329 1849.5353 101.8655 -212558.9455 18020.8279 0.0000 0.0000 34617.5300 -155425.5703 299.6866 -190043.1003 -155332.6164 300.0294 -100.4517 -69.1309 562077.5929 -3.4304 -3.4058 PRESSURE: 5719000 -201.039 50.4998 -24.0978 50.5024 228.123 -55.38 -24.0985 -55.3794 -42.8196 GPRESSURE: 5719000 -194.215 10.7465 -15.624 34.9147 293.691 -59.2287 -148.14 -48.8928 -18.0066 PRESSAVG: 5719000 -12.3612 5.43095 -3.73018 5.43091 -8.8174 5.14088 -3.73016 5.14085 9.02663 GPRESSAVG: 5719000 -12.1181 4.76389 -3.69019 6.06627 -9.01514 5.40612 -4.01906 4.74567 8.75879 TIMING: 5719000 CPU: 15040.9, 0.00259757/step Wall: 15040.9, 0.00259757/step, 3.08894 hours remaining, 212.039062 MB of memory in use. ENERGY: 5719000 637.3125 1884.3379 1815.1394 107.4932 -212358.8955 18003.7594 0.0000 0.0000 34463.7588 -155447.0943 298.3554 -189910.8532 -155352.7018 299.8974 -5.2453 27.1562 562310.6830 -4.0507 -4.1248 PRESSURE: 5720000 -186.594 -62.2 86.1575 -62.1989 -99.3518 -111.798 86.1577 -111.798 -15.4531 GPRESSURE: 5720000 -109.488 -59.174 56.0362 -2.41046 -49.9064 -33.9953 52.4296 -89.1697 -52.1504 PRESSAVG: 5720000 -16.2631 -30.2718 -5.40887 -30.2717 6.52189 12.3683 -5.40886 12.3683 25.7003 GPRESSAVG: 5720000 -16.425 -30.3039 -5.0776 -30.9836 6.57661 11.7342 -5.0554 12.8821 25.9689 TIMING: 5720000 CPU: 15043.5, 0.00260802/step Wall: 15043.5, 0.00260802/step, 3.10065 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5720000 654.0065 1867.9204 1828.5962 96.4416 -212250.3559 17802.7573 0.0000 0.0000 34587.7197 -155412.9142 299.4285 -190000.6339 -155322.5603 300.5148 -100.4664 -70.5148 561598.2376 5.3197 5.3735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5720000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5720000 WRITING COORDINATES TO RESTART FILE AT STEP 5720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15047.7 LDB: ============== END OF LOAD BALANCING =============== 15047.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15047.7 LDB: ============= START OF LOAD BALANCING ============== 15048 LDB: Largest compute 5797 load 0.026695 is 22.2% of average load 0.120440 LDB: Average compute 0.001352 is 1.1% of average load 0.120440 LDB: TIME 15048 LOAD: AVG 0.12044 MAX 0.171461 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.094 MB LDB: TIME 15048 LOAD: AVG 0.12044 MAX 0.171461 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: TIME 15048 LOAD: AVG 0.12044 MAX 0.171461 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15048 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15048 PRESSURE: 5721000 32.3986 51.2155 -27.2924 51.2155 274.853 -72.094 -27.2909 -72.0938 -389.973 GPRESSURE: 5721000 76.9663 19.6877 -23.6364 70.4872 282.8 -82.1471 7.45254 -50.0569 -335.77 PRESSAVG: 5721000 27.4567 -7.61078 -28.0054 -7.61073 -5.4547 -7.02436 -28.0053 -7.02433 -33.941 GPRESSAVG: 5721000 27.4827 -7.19982 -28.0077 -7.38882 -5.63552 -6.45338 -28.203 -7.62887 -33.9773 TIMING: 5721000 CPU: 15046.2, 0.0026456/step Wall: 15046.2, 0.0026456/step, 3.14459 hours remaining, 211.695312 MB of memory in use. ENERGY: 5721000 641.2168 1874.0261 1843.5264 97.5011 -212920.4220 18175.2202 0.0000 0.0000 34720.1963 -155568.7352 300.5754 -190288.9315 -155463.1742 299.6643 -27.5739 7.9986 562285.5231 -3.9797 -4.0434 PRESSURE: 5722000 38.8237 -80.4466 25.5637 -80.4471 -24.7392 184.928 25.5648 184.927 197.416 GPRESSURE: 5722000 100.996 -87.704 7.12504 8.86264 -8.17686 192.848 58.7464 138.419 215.696 PRESSAVG: 5722000 -23.8114 28.5662 -13.0334 28.5663 38.7863 0.263401 -13.0334 0.263367 1.88717 GPRESSAVG: 5722000 -23.893 28.9758 -13.2448 28.4841 38.9848 0.233156 -13.5592 0.453318 1.99615 TIMING: 5722000 CPU: 15048.8, 0.00260882/step Wall: 15048.8, 0.00260882/step, 3.10015 hours remaining, 211.765625 MB of memory in use. ENERGY: 5722000 637.0911 1905.0996 1846.5316 107.7366 -213366.6382 18396.1591 0.0000 0.0000 34607.6033 -155866.4170 299.6007 -190474.0202 -155770.3086 299.6968 70.5002 102.8383 560898.5314 5.6207 5.6960 PRESSURE: 5723000 -126.688 -19.5134 27.2991 -19.5128 -301.374 -154.113 27.2996 -154.113 -377.898 GPRESSURE: 5723000 -83.0605 -125.126 10.0107 78.0086 -306.683 -82.1046 56.8058 -197.037 -317.777 PRESSAVG: 5723000 27.1755 -17.4002 15.9279 -17.4002 -1.06351 45.3708 15.9279 45.3707 -25.2666 GPRESSAVG: 5723000 27.4332 -17.9313 15.6043 -17.1222 -1.34929 45.0679 16.1784 45.4984 -25.2661 TIMING: 5723000 CPU: 15051.4, 0.00260603/step Wall: 15051.4, 0.00260603/step, 3.09611 hours remaining, 211.765625 MB of memory in use. ENERGY: 5723000 639.0438 1920.6970 1839.0224 111.6841 -212585.1211 17764.7111 0.0000 0.0000 34746.3247 -155563.6381 300.8016 -190309.9628 -155475.9323 299.3730 -268.6532 -235.8401 563229.2122 0.2818 0.2726 PRESSURE: 5724000 -137.728 -46.9314 102.286 -46.9316 -58.3088 -167.803 102.287 -167.802 -238.94 GPRESSURE: 5724000 -84.8194 -95.1283 100.886 48.7173 -116.883 -242.368 89.4463 -111.726 -141.647 PRESSAVG: 5724000 25.293 -23.9294 3.42355 -23.9294 -6.87538 -2.29143 3.42351 -2.29144 -22.6137 GPRESSAVG: 5724000 25.2697 -23.6336 3.71009 -24.5164 -6.75908 -2.56138 3.26237 -2.05532 -22.502 TIMING: 5724000 CPU: 15054, 0.00260573/step Wall: 15054, 0.00260573/step, 3.09503 hours remaining, 211.765625 MB of memory in use. ENERGY: 5724000 677.4847 1897.4474 1841.5954 117.4677 -213004.8448 18085.5111 0.0000 0.0000 34722.3994 -155662.9390 300.5945 -190385.3384 -155572.3630 300.4554 -144.9924 -114.4496 561823.3725 -1.3987 -1.3304 LDB: ============= START OF LOAD BALANCING ============== 15058.2 LDB: ============== END OF LOAD BALANCING =============== 15058.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15058.2 LDB: ============= START OF LOAD BALANCING ============== 15058.4 LDB: Largest compute 5797 load 0.025828 is 21.4% of average load 0.120422 LDB: Average compute 0.001353 is 1.1% of average load 0.120422 LDB: TIME 15058.4 LOAD: AVG 0.120422 MAX 0.171245 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.508 MB LDB: TIME 15058.4 LOAD: AVG 0.120422 MAX 0.171245 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: TIME 15058.4 LOAD: AVG 0.120422 MAX 0.171245 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: ============== END OF LOAD BALANCING =============== 15058.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15058.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5725000 WRITING COORDINATES TO RESTART FILE AT STEP 5725000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5725000 -146.144 8.22997 -237.655 8.23088 -91.7877 1.82464 -237.654 1.82332 50.9885 GPRESSURE: 5725000 -180.554 15.379 -218.752 107.71 3.24154 -7.45524 -186.012 21.2355 85.0939 PRESSAVG: 5725000 6.91304 45.0049 22.2597 45.0049 10.6665 -16.9753 22.2597 -16.9754 -1.11914 GPRESSAVG: 5725000 6.87315 44.7142 21.8136 45.4632 10.6877 -16.7392 22.3986 -17.4828 -1.37172 TIMING: 5725000 CPU: 15057.5, 0.00350467/step Wall: 15057.5, 0.00350467/step, 4.1618 hours remaining, 212.039062 MB of memory in use. ENERGY: 5725000 651.0296 1915.0394 1847.8977 109.5950 -212939.2066 18173.4027 0.0000 0.0000 34520.1066 -155722.1355 298.8432 -190242.2420 -155629.5037 299.7862 -62.3144 -30.7395 561821.5866 5.4868 5.3964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5725000 WRITING VELOCITIES TO RESTART FILE AT STEP 5725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5726000 268.316 -203.816 259.726 -203.817 39.4209 139.194 259.727 139.193 43.4096 GPRESSURE: 5726000 253.177 -242.256 172.336 -194.806 74.0534 117.762 363.767 160.645 99.4512 PRESSAVG: 5726000 17.6949 -14.3068 29.0256 -14.3068 6.57134 -15.8208 29.0256 -15.8208 -31.1225 GPRESSAVG: 5726000 17.6961 -14.1292 28.8518 -14.4422 6.53307 -15.6564 29.2317 -15.5243 -30.8629 TIMING: 5726000 CPU: 15060.1, 0.00262626/step Wall: 15060.1, 0.00262626/step, 3.11795 hours remaining, 212.039062 MB of memory in use. ENERGY: 5726000 647.0473 1920.1098 1838.4943 99.5019 -212881.3759 18346.5706 0.0000 0.0000 34604.4980 -155425.1540 299.5738 -190029.6520 -155336.8900 299.1629 117.0487 142.2272 562583.7323 -2.2854 -2.2112 PRESSURE: 5727000 209.6 71.9761 106.642 71.9755 212.238 -9.84015 106.642 -9.83985 -4.8634 GPRESSURE: 5727000 264.879 19.6564 108.111 94.7661 211.482 -26.9043 148.536 48.6467 40.973 PRESSAVG: 5727000 4.63713 -8.82892 -15.8765 -8.82887 -65.0701 -22.8101 -15.8765 -22.8101 41.2969 GPRESSAVG: 5727000 4.52429 -9.02183 -15.6395 -8.45894 -64.9889 -22.835 -16.2902 -22.7392 41.3569 TIMING: 5727000 CPU: 15062.8, 0.00261436/step Wall: 15062.8, 0.00261436/step, 3.1031 hours remaining, 212.039062 MB of memory in use. ENERGY: 5727000 632.6978 1897.1445 1858.8349 104.8741 -213324.3159 18479.9902 0.0000 0.0000 34641.7561 -155709.0184 299.8963 -190350.7745 -155616.1665 299.8150 138.9914 172.4447 560654.4802 -6.3787 -6.3692 PRESSURE: 5728000 -38.0142 31.638 -129.201 31.6375 -156.433 -207.361 -129.202 -207.362 -189.553 GPRESSURE: 5728000 -1.19117 59.1351 -151.998 -62.1004 -130.667 -128.987 -162.373 -195.475 -155.375 PRESSAVG: 5728000 28.6343 -33.525 -16.7198 -33.525 -39.2703 9.2424 -16.7198 9.24238 9.50876 GPRESSAVG: 5728000 28.8261 -33.0282 -16.9705 -33.9926 -39.4331 9.49295 -16.3528 9.04706 9.50943 TIMING: 5728000 CPU: 15065.4, 0.00260586/step Wall: 15065.4, 0.00260586/step, 3.09229 hours remaining, 212.039062 MB of memory in use. ENERGY: 5728000 636.3754 1930.1306 1855.0443 113.1023 -212838.2573 18029.6958 0.0000 0.0000 34470.3179 -155803.5911 298.4122 -190273.9090 -155708.5175 298.9341 -127.9999 -95.7445 564489.4393 -0.3758 -0.3658 LDB: ============= START OF LOAD BALANCING ============== 15069.5 LDB: ============== END OF LOAD BALANCING =============== 15069.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15069.5 LDB: ============= START OF LOAD BALANCING ============== 15069.8 LDB: Largest compute 5797 load 0.026356 is 21.9% of average load 0.120333 LDB: Average compute 0.001349 is 1.1% of average load 0.120333 LDB: TIME 15069.8 LOAD: AVG 0.120333 MAX 0.171606 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 15069.8 LOAD: AVG 0.120333 MAX 0.171606 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: TIME 15069.8 LOAD: AVG 0.120333 MAX 0.171606 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: ============== END OF LOAD BALANCING =============== 15069.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15069.8 PRESSURE: 5729000 -19.0147 -154.592 58.1273 -154.592 97.7026 66.5592 58.1272 66.559 115.071 GPRESSURE: 5729000 37.6389 -134.823 72.5013 -138.384 88.3067 49.9541 134.656 51.4104 164.102 PRESSAVG: 5729000 -9.09609 -7.69314 5.02423 -7.69315 -17.6304 17.8766 5.02422 17.8766 15.9854 GPRESSAVG: 5729000 -9.14728 -8.05458 4.80287 -7.47632 -17.6514 17.4778 5.02645 18.3399 16.1232 TIMING: 5729000 CPU: 15068, 0.00262175/step Wall: 15068, 0.00262175/step, 3.11041 hours remaining, 211.789062 MB of memory in use. ENERGY: 5729000 642.2521 1924.2565 1845.3270 111.7932 -213208.0827 18366.7615 0.0000 0.0000 34591.0079 -155726.6845 299.4570 -190317.6924 -155633.8018 299.4848 64.5863 96.6824 561266.5383 -3.5804 -3.5585 PRESSURE: 5730000 59.7711 189.959 -55.5595 189.96 -194.792 63.7539 -55.5596 63.7542 33.4064 GPRESSURE: 5730000 83.2486 101.021 -84.5252 218.62 -149.477 92.3823 -44.6764 77.6314 57.3041 PRESSAVG: 5730000 1.96085 -11.5115 29.8812 -11.5115 -7.62727 7.74423 29.8812 7.74419 -1.99655 GPRESSAVG: 5730000 2.05812 -11.5607 30.1481 -11.6624 -7.64084 8.13513 29.6959 7.05022 -1.79919 TIMING: 5730000 CPU: 15070.6, 0.00260405/step Wall: 15070.6, 0.00260405/step, 3.08869 hours remaining, 211.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5730000 664.6898 1931.5987 1833.4990 96.0520 -213216.1853 18099.6134 0.0000 0.0000 34805.8954 -155784.8369 301.3173 -190590.7323 -155695.3838 299.9460 -33.8715 -2.9747 560337.3031 -2.5543 -2.4606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5730000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5730000 WRITING COORDINATES TO RESTART FILE AT STEP 5730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5731000 -5.22371 157.879 -26.615 157.879 -68.3222 -100.067 -26.6156 -100.067 -142.398 GPRESSURE: 5731000 85.0666 167.457 5.37903 134.991 -112.457 -154.937 -33.6524 -71.603 -87.0482 PRESSAVG: 5731000 23.2857 -13.7915 14.8635 -13.7915 16.375 -23.6189 14.8635 -23.6189 -31.9419 GPRESSAVG: 5731000 23.3822 -13.4683 15.2579 -13.5758 16.5107 -24.0391 14.7653 -23.1808 -31.9797 TIMING: 5731000 CPU: 15073.2, 0.00263614/step Wall: 15073.2, 0.00263614/step, 3.12602 hours remaining, 211.789062 MB of memory in use. ENERGY: 5731000 643.2821 1922.5537 1826.7352 107.3650 -213341.2795 18144.6982 0.0000 0.0000 34835.4089 -155861.2365 301.5728 -190696.6454 -155756.3136 299.1054 -71.9814 -38.1463 562135.0337 2.5730 2.6377 PRESSURE: 5732000 15.3349 -85.3945 -40.8226 -85.3959 39.0203 184.654 -40.8231 184.654 63.2466 GPRESSURE: 5732000 -1.77149 -101.879 -27.0156 -25.9865 112.61 106.052 -84.1242 235.079 120.902 PRESSAVG: 5732000 6.55816 -34.9792 23.1804 -34.9792 11.8939 -13.6745 23.1804 -13.6745 7.6417 GPRESSAVG: 5732000 6.75257 -35.2945 23.0802 -34.65 12.0382 -13.2143 23.4619 -13.8124 7.23805 TIMING: 5732000 CPU: 15075.8, 0.00260698/step Wall: 15075.8, 0.00260698/step, 3.09072 hours remaining, 211.789062 MB of memory in use. ENERGY: 5732000 659.8631 1882.6576 1869.5218 102.6929 -213697.8769 18545.4163 0.0000 0.0000 34524.9753 -156112.7500 298.8854 -190637.7253 -156022.9376 298.4505 39.2006 77.2468 562133.2139 8.6979 8.6763 LDB: ============= START OF LOAD BALANCING ============== 15080 LDB: ============== END OF LOAD BALANCING =============== 15080 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15080 LDB: ============= START OF LOAD BALANCING ============== 15080.2 LDB: Largest compute 5797 load 0.026755 is 22.2% of average load 0.120331 LDB: Average compute 0.001358 is 1.1% of average load 0.120331 LDB: TIME 15080.3 LOAD: AVG 0.120331 MAX 0.170125 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 15080.3 LOAD: AVG 0.120331 MAX 0.170125 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.324 MB LDB: TIME 15080.3 LOAD: AVG 0.120331 MAX 0.170125 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15080.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15080.3 PRESSURE: 5733000 -150.424 -45.1423 -5.82481 -45.143 -45.8306 -22.3393 -5.8248 -22.3392 41.2299 GPRESSURE: 5733000 -123.815 38.2208 68.1991 -109.698 -28.5672 -87.1182 -13.5063 -18.6787 109.834 PRESSAVG: 5733000 -44.969 -1.15763 28.3028 -1.15762 35.9318 -11.2909 28.3028 -11.2909 14.761 GPRESSAVG: 5733000 -45.0582 -1.00299 28.158 -1.27625 35.7633 -11.6777 28.2101 -11.2547 15.2332 TIMING: 5733000 CPU: 15078.5, 0.0026231/step Wall: 15078.5, 0.0026231/step, 3.10911 hours remaining, 212.300781 MB of memory in use. ENERGY: 5733000 626.9682 1945.6676 1856.3833 122.0717 -212850.3285 18056.7897 0.0000 0.0000 34565.0922 -155677.3559 299.2327 -190242.4481 -155584.4487 298.4860 -51.6748 -14.1827 560236.3559 1.9079 1.9794 PRESSURE: 5734000 189.397 -92.2101 -3.22323 -92.2108 -137.944 -25.9402 -3.22323 -25.9405 8.01753 GPRESSURE: 5734000 236.672 -64.0322 21.861 -120.96 -115.525 -32.2983 -81.1459 -75.1028 43.997 PRESSAVG: 5734000 -21.294 -5.15063 -10.887 -5.1506 43.4227 1.36337 -10.887 1.36341 -13.2546 GPRESSAVG: 5734000 -21.2301 -4.764 -10.3967 -5.39241 43.5683 1.35759 -11.2316 1.3521 -13.3607 TIMING: 5734000 CPU: 15081.1, 0.0026104/step Wall: 15081.1, 0.0026104/step, 3.09332 hours remaining, 212.300781 MB of memory in use. ENERGY: 5734000 670.7286 1924.2206 1849.5010 108.7210 -213026.7387 18321.9693 0.0000 0.0000 34588.4178 -155563.1805 299.4346 -190151.5983 -155474.9252 298.9724 19.8236 55.0478 563359.5983 2.9580 2.9925 PRESSURE: 5735000 -120.159 47.3521 36.2421 47.3517 99.8899 -87.2075 36.2423 -87.2068 -154.655 GPRESSURE: 5735000 -42.3788 -90.9325 45.6517 100.092 113.763 -99.0042 64.128 -80.1756 -142.942 PRESSAVG: 5735000 8.07319 -11.8187 10.15 -11.8187 7.91402 21.938 10.15 21.9381 -16.1206 GPRESSAVG: 5735000 8.0962 -12.0835 10.189 -11.5156 7.78262 22.0888 10.408 21.6412 -15.9157 TIMING: 5735000 CPU: 15083.7, 0.00260838/step Wall: 15083.7, 0.00260838/step, 3.09021 hours remaining, 212.300781 MB of memory in use. ENERGY: 5735000 657.3493 1878.4182 1859.2242 106.9151 -212619.0735 18046.7351 0.0000 0.0000 34703.9958 -155366.4357 300.4352 -190070.4315 -155273.9010 299.6723 -58.3083 -23.8527 561642.8011 -0.0445 -0.0123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5735000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5735000 WRITING COORDINATES TO RESTART FILE AT STEP 5735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5736000 -351.941 -76.4611 -38.8462 -76.4615 -437.52 119.783 -38.8452 119.783 -37.8368 GPRESSURE: 5736000 -325.773 -65.663 -77.2326 -42.61 -404.776 134.437 -41.0549 122.132 7.84852 PRESSAVG: 5736000 -42.2292 -27.2596 -11.3886 -27.2597 5.3637 -4.69437 -11.3886 -4.69438 31.7782 GPRESSAVG: 5736000 -42.5167 -27.2071 -11.6573 -27.587 5.30334 -4.61728 -11.6106 -4.46276 31.7763 TIMING: 5736000 CPU: 15086.3, 0.0026222/step Wall: 15086.3, 0.0026222/step, 3.10585 hours remaining, 212.300781 MB of memory in use. ENERGY: 5736000 667.7036 1982.9947 1854.5197 122.5740 -212582.2964 17682.1160 0.0000 0.0000 34609.9489 -155662.4395 299.6210 -190272.3884 -155573.4349 299.2594 -275.7658 -240.9004 561614.2960 -1.6958 -1.8124 LDB: ============= START OF LOAD BALANCING ============== 15090.4 LDB: ============== END OF LOAD BALANCING =============== 15090.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15090.4 LDB: ============= START OF LOAD BALANCING ============== 15090.7 LDB: Largest compute 5797 load 0.027987 is 23.2% of average load 0.120378 LDB: Average compute 0.001347 is 1.1% of average load 0.120378 LDB: TIME 15090.7 LOAD: AVG 0.120378 MAX 0.171838 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 15090.7 LOAD: AVG 0.120378 MAX 0.171838 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.621 MB LDB: TIME 15090.7 LOAD: AVG 0.120378 MAX 0.171838 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.621 MB LDB: ============== END OF LOAD BALANCING =============== 15090.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15090.7 PRESSURE: 5737000 -333.7 -145.833 52.9155 -145.833 -53.21 102.149 52.9164 102.15 183.674 GPRESSURE: 5737000 -292.198 -122.4 30.5185 -165.223 2.49454 86.4535 -33.3494 116.853 198.196 PRESSAVG: 5737000 1.3226 -13.2629 -26.2396 -13.263 -15.047 56.286 -26.2396 56.286 19.3114 GPRESSAVG: 5737000 1.33917 -13.9685 -25.8349 -12.8388 -15.1153 55.9946 -26.2277 56.6018 19.4589 TIMING: 5737000 CPU: 15088.9, 0.00261418/step Wall: 15088.9, 0.00261418/step, 3.09562 hours remaining, 210.554688 MB of memory in use. ENERGY: 5737000 636.4088 1896.8265 1845.3226 119.4695 -212991.3540 18131.8684 0.0000 0.0000 34525.6450 -155835.8133 298.8912 -190361.4583 -155732.6158 299.5417 -67.7454 -30.5023 561873.7708 1.8623 1.8943 PRESSURE: 5738000 58.024 85.7648 -96.0687 85.7665 -13.2693 87.2998 -96.069 87.2997 -102.037 GPRESSURE: 5738000 120.501 6.14865 -150.081 144.336 -7.65663 3.43201 -45.7353 91.8165 -59.5959 PRESSAVG: 5738000 -25.7127 -4.39772 -29.0215 -4.39777 42.5429 3.18712 -29.0215 3.18715 -12.1804 GPRESSAVG: 5738000 -25.5623 -3.97737 -29.2075 -4.66374 42.4454 3.43577 -28.6733 2.5382 -12.4374 TIMING: 5738000 CPU: 15091.5, 0.00260255/step Wall: 15091.5, 0.00260255/step, 3.08113 hours remaining, 210.554688 MB of memory in use. ENERGY: 5738000 634.2035 1917.9664 1834.6262 124.8461 -212588.0843 17895.9158 0.0000 0.0000 34510.5870 -155669.9393 298.7608 -190180.5263 -155579.9240 299.0704 -19.0939 17.7494 560220.0249 1.5499 1.4819 PRESSURE: 5739000 -124.844 90.3166 28.8893 90.3174 81.93 121.594 28.889 121.593 118.642 GPRESSURE: 5739000 -85.2148 80.02 -5.91708 100.143 165.367 111.444 6.1943 163.863 99.3684 PRESSAVG: 5739000 5.67187 35.3527 13.285 35.3526 17.0997 -8.82845 13.285 -8.82846 -16.2543 GPRESSAVG: 5739000 5.50192 35.0556 13.0855 35.3059 17.3189 -8.98778 13.6094 -8.39003 -16.3833 TIMING: 5739000 CPU: 15094.1, 0.00260369/step Wall: 15094.1, 0.00260369/step, 3.08176 hours remaining, 210.554688 MB of memory in use. ENERGY: 5739000 655.5976 1912.1760 1836.7062 95.9846 -212665.6708 18137.4919 0.0000 0.0000 34682.6641 -155345.0504 300.2505 -190027.7146 -155252.0870 299.8856 25.2429 59.8403 561827.5311 2.1724 2.1458 PRESSURE: 5740000 68.7434 -95.7537 37.7375 -95.7529 -10.8015 101.563 37.7372 101.564 -52.5976 GPRESSURE: 5740000 145.048 -3.7052 42.9105 -115.202 -7.79664 67.9616 32.7812 57.9662 -26.9374 PRESSAVG: 5740000 -29.312 -3.68463 -15.0094 -3.68458 31.4461 -19.2628 -15.0094 -19.2628 3.63002 GPRESSAVG: 5740000 -29.5097 -3.45637 -15.0894 -3.47729 31.5338 -18.9763 -15.1505 -19.4929 3.51698 TIMING: 5740000 CPU: 15096.7, 0.00260529/step Wall: 15096.7, 0.00260529/step, 3.08293 hours remaining, 210.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5740000 621.7768 1850.1787 1843.7076 96.8420 -212659.4435 18107.4143 0.0000 0.0000 34538.1831 -155601.3409 298.9997 -190139.5240 -155508.1586 299.9707 1.7814 36.7714 563091.1451 1.9214 1.8470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5740000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5740000 WRITING COORDINATES TO RESTART FILE AT STEP 5740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15100.9 LDB: ============== END OF LOAD BALANCING =============== 15100.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15100.9 LDB: ============= START OF LOAD BALANCING ============== 15101.2 LDB: Largest compute 5797 load 0.027531 is 22.9% of average load 0.120396 LDB: Average compute 0.001352 is 1.1% of average load 0.120396 LDB: TIME 15101.2 LOAD: AVG 0.120396 MAX 0.169928 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 15101.2 LOAD: AVG 0.120396 MAX 0.169928 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: TIME 15101.2 LOAD: AVG 0.120396 MAX 0.169928 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: ============== END OF LOAD BALANCING =============== 15101.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15101.2 PRESSURE: 5741000 291.086 30.7559 -45.1545 30.7547 82.5998 65.8609 -45.1553 65.8611 127.806 GPRESSURE: 5741000 321.286 45.248 62.3234 3.11332 97.543 68.6258 -77.0459 42.4639 174.084 PRESSAVG: 5741000 44.8032 44.5672 -3.20204 44.5671 -4.14688 8.72762 -3.20202 8.72763 -39.5812 GPRESSAVG: 5741000 45.1019 44.3911 -3.28431 44.4976 -4.39799 8.41446 -3.33012 9.31745 -39.5803 TIMING: 5741000 CPU: 15099.4, 0.00268675/step Wall: 15099.4, 0.00268675/step, 3.17858 hours remaining, 211.644531 MB of memory in use. ENERGY: 5741000 621.2236 1850.8388 1814.1496 102.5988 -212996.5164 18292.3294 0.0000 0.0000 34521.7860 -155793.5902 298.8578 -190315.3762 -155698.5612 299.4138 167.1641 197.6377 560461.9000 0.3584 0.3745 PRESSURE: 5742000 -17.8441 -42.2684 -60.2957 -42.2685 25.451 -175.198 -60.2966 -175.198 -204.391 GPRESSURE: 5742000 50.2676 -80.531 -94.748 -53.2112 33.8108 -91.7747 46.4834 -176.388 -174.471 PRESSAVG: 5742000 -13.8346 13.6109 -2.32798 13.6109 20.3342 -9.23932 -2.32801 -9.23931 -26.1177 GPRESSAVG: 5742000 -13.6592 13.3895 -1.79184 13.2587 20.0557 -9.12584 -2.72087 -9.62062 -26.0299 TIMING: 5742000 CPU: 15102, 0.00260642/step Wall: 15102, 0.00260642/step, 3.08281 hours remaining, 211.644531 MB of memory in use. ENERGY: 5742000 639.2211 1840.1528 1836.5081 97.9145 -212712.6053 18109.1141 0.0000 0.0000 34490.7817 -155698.9130 298.5893 -190189.6947 -155608.9703 298.8414 -65.5947 -30.1307 562563.1703 -6.5394 -6.5445 PRESSURE: 5743000 -236.221 -138.097 -82.5773 -138.098 -85.6124 -96.6861 -82.5782 -96.6869 -329.941 GPRESSURE: 5743000 -241.486 -123.364 -84.1429 -82.5588 -29.3903 -31.1679 -62.3693 -128.492 -285.332 PRESSAVG: 5743000 21.9724 -28.7713 -1.4712 -28.7713 -18.2399 17.1637 -1.47122 17.1637 2.46315 GPRESSAVG: 5743000 21.6104 -28.6002 -1.78357 -28.4752 -18.0238 17.3341 -1.26478 17.0849 2.44025 TIMING: 5743000 CPU: 15104.6, 0.00260484/step Wall: 15104.6, 0.00260484/step, 3.08023 hours remaining, 211.644531 MB of memory in use. ENERGY: 5743000 636.6901 1772.4654 1799.4151 98.2979 -212653.2282 17764.6219 0.0000 0.0000 34394.7595 -156186.9783 297.7581 -190581.7378 -156086.1925 298.2338 -217.2582 -185.4027 561432.2060 2.0652 2.0089 PRESSURE: 5744000 289.038 20.3383 71.1563 20.3377 -307.71 -70.9641 71.1572 -70.9658 -3.45595 GPRESSURE: 5744000 263.869 24.6257 44.8974 41.8699 -274.896 -80.788 105.424 -58.8766 90.9479 PRESSAVG: 5744000 28.3974 14.908 28.7219 14.908 -28.7229 16.997 28.7219 16.997 -5.03746 GPRESSAVG: 5744000 28.3575 14.9742 28.425 15.1874 -28.4199 16.8335 28.8563 17.1094 -5.04833 TIMING: 5744000 CPU: 15107.2, 0.00260603/step Wall: 15107.2, 0.00260603/step, 3.08091 hours remaining, 211.644531 MB of memory in use. ENERGY: 5744000 619.2402 1886.2657 1829.2916 105.4311 -212987.4969 18187.6269 0.0000 0.0000 34457.5501 -155902.0914 298.3017 -190359.6414 -155810.0233 298.5015 -7.3760 26.6404 561052.9530 -1.7877 -1.7036 LDB: ============= START OF LOAD BALANCING ============== 15111.4 LDB: ============== END OF LOAD BALANCING =============== 15111.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15111.4 LDB: ============= START OF LOAD BALANCING ============== 15111.6 LDB: Largest compute 5798 load 0.025703 is 21.4% of average load 0.120361 LDB: Average compute 0.001353 is 1.1% of average load 0.120361 LDB: TIME 15111.6 LOAD: AVG 0.120361 MAX 0.168726 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 15111.6 LOAD: AVG 0.120361 MAX 0.168726 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: TIME 15111.6 LOAD: AVG 0.120361 MAX 0.168726 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: ============== END OF LOAD BALANCING =============== 15111.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15111.7 PRESSURE: 5745000 -50.1798 2.545 65.4699 2.54246 -185.217 -4.42081 65.4687 -4.4202 -97.273 GPRESSURE: 5745000 29.4517 21.0094 71.9511 9.49478 -236.081 -61.7426 30.3265 -52.04 -31.7281 PRESSAVG: 5745000 20.9589 29.9689 27.0153 29.9689 10.9762 22.9567 27.0154 22.9567 -10.3256 GPRESSAVG: 5745000 21.2347 30.043 27.24 29.8283 10.671 23.0582 26.8948 22.9333 -10.2138 TIMING: 5745000 CPU: 15109.9, 0.00262225/step Wall: 15109.9, 0.00262225/step, 3.09935 hours remaining, 210.105469 MB of memory in use. ENERGY: 5745000 640.3608 1854.1240 1819.9691 96.9915 -212914.4891 18055.2476 0.0000 0.0000 34692.6438 -155755.1525 300.3369 -190447.7962 -155658.1230 298.9962 -110.8901 -79.4525 562931.0105 7.2032 7.2306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5745000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5745000 WRITING COORDINATES TO RESTART FILE AT STEP 5745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5746000 -102.295 9.71787 4.7114 9.71783 -98.5988 -123.41 4.71116 -123.411 296.514 GPRESSURE: 5746000 -81.2818 -78.2547 -68.9223 16.005 -69.9492 -111.542 1.7772 -188.784 345.38 PRESSAVG: 5746000 2.8655 12.6815 26.6913 12.6815 17.8465 -27.2276 26.6913 -27.2276 8.78677 GPRESSAVG: 5746000 2.82857 12.1779 26.926 12.4375 17.9483 -27.3896 26.8648 -26.703 8.4633 TIMING: 5746000 CPU: 15112.7, 0.00279871/step Wall: 15112.7, 0.00279871/step, 3.30714 hours remaining, 210.105469 MB of memory in use. ENERGY: 5746000 632.5393 1898.7246 1847.7152 102.4783 -213118.4813 18199.7101 0.0000 0.0000 34722.3497 -155714.9641 300.5940 -190437.3138 -155613.0389 298.9976 31.8735 64.7164 562879.6168 9.8329 9.7467 PRESSURE: 5747000 138.944 -114.951 165.864 -114.951 -200.402 -103.841 165.863 -103.841 42.0983 GPRESSURE: 5747000 173.195 -129.295 145.632 -51.3964 -176.037 -142.744 116.919 10.3531 85.6751 PRESSAVG: 5747000 8.58533 4.34753 14.4771 4.34754 -27.0272 17.5139 14.4772 17.5139 13.6747 GPRESSAVG: 5747000 8.17808 4.45124 14.18 4.01078 -26.7982 17.5899 14.745 17.1896 13.9367 TIMING: 5747000 CPU: 15115.3, 0.00261336/step Wall: 15115.3, 0.00261336/step, 3.08739 hours remaining, 210.105469 MB of memory in use. ENERGY: 5747000 638.7009 1870.4194 1834.1444 99.7966 -212677.9083 18107.1155 0.0000 0.0000 34519.6562 -155608.0752 298.8393 -190127.7315 -155510.9924 298.8980 -6.4531 27.6107 561495.0337 -1.5891 -1.5612 PRESSURE: 5748000 -248.255 45.3957 -58.3815 45.3964 -70.4723 -49.3154 -58.3815 -49.3156 -220.881 GPRESSURE: 5748000 -201.049 4.97109 -39.4981 82.4279 -57.9669 -121.242 -85.1108 -4.25378 -181.922 PRESSAVG: 5748000 26.773 -1.40344 4.98469 -1.40344 -9.68984 -14.2973 4.9847 -14.2973 -5.0719 GPRESSAVG: 5748000 27.0287 -1.11633 5.42209 -0.782235 -9.53923 -14.5858 4.37697 -14.7851 -5.38617 TIMING: 5748000 CPU: 15117.9, 0.00260444/step Wall: 15117.9, 0.00260444/step, 3.07614 hours remaining, 210.105469 MB of memory in use. ENERGY: 5748000 615.5007 1895.7417 1861.7561 118.8278 -212529.5987 17883.2364 0.0000 0.0000 34617.1821 -155537.3539 299.6836 -190154.5360 -155444.0979 299.8550 -179.8694 -146.9795 563311.0863 4.0038 4.0344 LDB: ============= START OF LOAD BALANCING ============== 15122 LDB: ============== END OF LOAD BALANCING =============== 15122 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15122 LDB: ============= START OF LOAD BALANCING ============== 15122.3 LDB: Largest compute 5797 load 0.026277 is 21.8% of average load 0.120475 LDB: Average compute 0.001354 is 1.1% of average load 0.120475 LDB: TIME 15122.3 LOAD: AVG 0.120475 MAX 0.170173 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 15122.3 LOAD: AVG 0.120475 MAX 0.170173 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: TIME 15122.3 LOAD: AVG 0.120475 MAX 0.170173 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15122.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15122.3 PRESSURE: 5749000 -218.368 -120.197 10.7667 -120.197 -102.297 -231.728 10.7661 -231.728 -191.872 GPRESSURE: 5749000 -286.538 -25.0936 -10.6653 -117.623 22.3625 -201.53 -19.9362 -146.665 -145.146 PRESSAVG: 5749000 -9.85755 -9.32723 14.3694 -9.32719 0.602277 1.28219 14.3694 1.2822 19.2328 GPRESSAVG: 5749000 -9.95883 -8.89488 13.6171 -10.0626 0.663542 1.09611 14.8914 1.16612 19.3227 TIMING: 5749000 CPU: 15120.5, 0.00262495/step Wall: 15120.5, 0.00262495/step, 3.09963 hours remaining, 211.390625 MB of memory in use. ENERGY: 5749000 613.0622 1887.3978 1817.8525 114.0895 -212463.3030 17878.0626 0.0000 0.0000 34600.6254 -155552.2131 299.5403 -190152.8384 -155462.6772 299.9136 -170.8456 -136.4405 561747.9435 3.3258 3.3425 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5750000 WRITING COORDINATES TO RESTART FILE AT STEP 5750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5750000 157.28 -45.1678 56.0087 -45.1685 -415.855 233.053 56.0101 233.053 44.3348 GPRESSURE: 5750000 180.247 -1.67394 13.7854 -43.9547 -362.897 256.01 59.5441 171.234 87.0444 PRESSAVG: 5750000 12.2516 -1.66117 23.2157 -1.66117 6.54438 -19.0523 23.2157 -19.0523 -13.0163 GPRESSAVG: 5750000 12.3089 -2.11211 23.4009 -1.24266 6.27535 -19.2228 22.8927 -18.8654 -12.9442 TIMING: 5750000 CPU: 15123.1, 0.00262279/step Wall: 15123.1, 0.00262279/step, 3.09635 hours remaining, 211.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5750000 667.5776 1863.8914 1845.7196 95.3050 -212971.7115 18130.6424 0.0000 0.0000 34694.0683 -155674.5071 300.3492 -190368.5754 -155577.5899 300.0073 -71.4134 -31.8686 563412.3910 1.9266 1.8800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5750000 PRESSURE: 5751000 -20.7316 -169.897 -13.1869 -169.897 166.256 37.5417 -13.1874 37.5412 316.441 GPRESSURE: 5751000 52.746 -123.658 34.4264 -161.624 152.66 11.7411 -53.1368 75.208 346.986 PRESSAVG: 5751000 24.5925 8.2787 -58.5212 8.27871 -26.1386 30.0917 -58.5212 30.0917 6.54282 GPRESSAVG: 5751000 24.7489 8.25859 -58.6154 8.03078 -26.1718 29.8984 -58.2997 30.3401 6.47011 TIMING: 5751000 CPU: 15125.7, 0.00261651/step Wall: 15125.7, 0.00261651/step, 3.08821 hours remaining, 211.718750 MB of memory in use. ENERGY: 5751000 646.2422 1902.1545 1823.7085 112.9470 -213233.6435 18363.9878 0.0000 0.0000 34751.3509 -155633.2526 300.8451 -190384.6035 -155539.8875 299.3948 153.9884 184.1304 561387.4763 1.6656 1.6824 PRESSURE: 5752000 87.0405 17.3286 27.5227 17.3296 -155.154 55.856 27.5233 55.8549 119.069 GPRESSURE: 5752000 103.527 -35.7376 -10.7982 -19.3969 -116.671 -17.619 129.443 133.22 162.366 PRESSAVG: 5752000 -21.4356 -23.1483 13.4193 -23.1483 -31.2987 -1.51087 13.4193 -1.51086 43.4215 GPRESSAVG: 5752000 -21.6544 -23.233 13.3933 -23.3255 -31.3035 -1.46391 13.5419 -1.61076 43.442 TIMING: 5752000 CPU: 15128.3, 0.00260874/step Wall: 15128.3, 0.00260874/step, 3.07831 hours remaining, 211.718750 MB of memory in use. ENERGY: 5752000 608.1481 1859.1389 1818.7698 100.3389 -213146.1662 18300.0358 0.0000 0.0000 34489.1907 -155970.5441 298.5756 -190459.7348 -155878.2379 299.4667 16.9853 49.7409 562023.2350 -3.1043 -3.1720 LDB: ============= START OF LOAD BALANCING ============== 15132.5 LDB: ============== END OF LOAD BALANCING =============== 15132.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15132.5 LDB: ============= START OF LOAD BALANCING ============== 15132.8 LDB: Largest compute 5797 load 0.025726 is 21.4% of average load 0.120438 LDB: Average compute 0.001349 is 1.1% of average load 0.120438 LDB: TIME 15132.8 LOAD: AVG 0.120438 MAX 0.168639 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.16 MB LDB: TIME 15132.8 LOAD: AVG 0.120438 MAX 0.168639 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: TIME 15132.8 LOAD: AVG 0.120438 MAX 0.168639 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15132.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15132.8 PRESSURE: 5753000 73.7921 17.1591 115.577 17.1586 -142.097 -70.4659 115.577 -70.4666 -43.2291 GPRESSURE: 5753000 92.6745 131.407 57.8296 -113.94 -93.2084 -31.2891 146.653 -78.8714 -14.8076 PRESSAVG: 5753000 34.1989 10.824 6.25831 10.8241 -28.385 6.10061 6.25829 6.1006 17.4962 GPRESSAVG: 5753000 34.0008 10.9133 5.88027 11.3754 -28.2849 5.93603 6.3297 6.26793 17.4998 TIMING: 5753000 CPU: 15131, 0.00262485/step Wall: 15131, 0.00262485/step, 3.09659 hours remaining, 210.882812 MB of memory in use. ENERGY: 5753000 642.0827 1885.4552 1841.6950 121.5471 -212919.7279 18132.4335 0.0000 0.0000 34798.0843 -155498.4301 301.2497 -190296.5144 -155403.0653 299.4096 -37.1780 -5.1138 561293.8950 7.7700 7.7386 PRESSURE: 5754000 47.5588 -133.288 33.8269 -133.288 -113.299 49.3474 33.8264 49.348 -54.9672 GPRESSURE: 5754000 113.522 -133.21 25.7214 -136.37 -71.4909 -23.548 27.769 47.2937 -48.5869 PRESSAVG: 5754000 38.8593 4.87896 10.7242 4.87897 -27.26 24.7866 10.7242 24.7865 -5.50579 GPRESSAVG: 5754000 39.0552 4.54048 11.5236 4.98004 -27.3693 24.9209 10.321 24.189 -5.49575 TIMING: 5754000 CPU: 15133.6, 0.00260425/step Wall: 15133.6, 0.00260425/step, 3.07157 hours remaining, 210.882812 MB of memory in use. ENERGY: 5754000 657.1049 1876.9376 1831.5990 99.1926 -212728.6996 18127.5800 0.0000 0.0000 34595.0151 -155541.2703 299.4917 -190136.2854 -155444.9588 299.0390 -40.2358 -2.1851 562743.5374 2.0311 2.0634 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5755000 WRITING COORDINATES TO RESTART FILE AT STEP 5755000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5755000 149.864 -130.744 97.0752 -130.745 -238.546 -139.691 97.0737 -139.69 40.1476 GPRESSURE: 5755000 167.089 -191.487 107.56 -101.588 -146.871 -39.8841 116.173 -177.096 38.9273 PRESSAVG: 5755000 27.4309 8.46651 15.6676 8.46646 -24.6993 20.1552 15.6675 20.1552 3.06144 GPRESSAVG: 5755000 27.2852 8.63884 15.1763 8.51348 -24.4025 20.1024 16.0883 20.5512 3.13804 TIMING: 5755000 CPU: 15136.2, 0.00266417/step Wall: 15136.2, 0.00266417/step, 3.1415 hours remaining, 210.882812 MB of memory in use. ENERGY: 5755000 626.9273 1863.6396 1819.5345 107.8895 -212866.3236 18167.1365 0.0000 0.0000 34526.1856 -155755.0104 298.8958 -190281.1961 -155653.3582 298.8779 -16.1780 19.7149 563319.1480 1.9310 2.0069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5755000 WRITING VELOCITIES TO RESTART FILE AT STEP 5755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5756000 63.8661 153.587 54.7215 153.587 79.6286 -170.054 54.7228 -170.053 230.079 GPRESSURE: 5756000 125.997 62.5974 -30.6812 136.833 110.767 -145.322 12.637 -121.994 235.529 PRESSAVG: 5756000 -18.444 -34.5531 14.4095 -34.5531 10.3544 -2.24047 14.4095 -2.24051 5.46498 GPRESSAVG: 5756000 -18.1768 -34.5315 14.566 -34.7787 10.1033 -1.97935 14.241 -2.54293 5.30734 TIMING: 5756000 CPU: 15138.8, 0.00260781/step Wall: 15138.8, 0.00260781/step, 3.07432 hours remaining, 210.882812 MB of memory in use. ENERGY: 5756000 655.7078 1891.0190 1840.5597 103.3074 -213163.4177 18476.7026 0.0000 0.0000 34471.9338 -155724.1874 298.4262 -190196.1212 -155626.3260 298.9402 124.5244 157.4310 563514.5605 -0.8749 -0.9220 LDB: ============= START OF LOAD BALANCING ============== 15143 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15143 LDB: =============== DONE WITH MIGRATION ================ 15143 LDB: ============= START OF LOAD BALANCING ============== 15143.3 LDB: Largest compute 5797 load 0.026174 is 21.7% of average load 0.120413 LDB: Average compute 0.001352 is 1.1% of average load 0.120413 LDB: TIME 15143.3 LOAD: AVG 0.120413 MAX 0.168909 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 15143.3 LOAD: AVG 0.120413 MAX 0.168909 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 15143.3 LOAD: AVG 0.120413 MAX 0.168909 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 15143.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15143.3 PRESSURE: 5757000 193.766 -35.5211 -171.619 -35.5217 -15.7465 10.5491 -171.619 10.5486 117.922 GPRESSURE: 5757000 237.654 -84.702 -222.661 13.1893 10.1843 -72.6165 -133.693 76.8644 136.08 PRESSAVG: 5757000 1.5307 13.348 -30.2034 13.348 1.9766 -22.4563 -30.2033 -22.4562 19.7459 GPRESSAVG: 5757000 1.32688 13.2545 -30.0009 12.9883 2.21248 -22.4108 -30.1268 -22.1364 19.8037 TIMING: 5757000 CPU: 15141.5, 0.00262015/step Wall: 15141.5, 0.00262015/step, 3.08813 hours remaining, 210.105469 MB of memory in use. ENERGY: 5757000 643.1387 1895.4654 1836.8559 115.5689 -212971.5790 18296.6745 0.0000 0.0000 34226.4661 -155957.4095 296.3011 -190183.8756 -155863.6208 299.2641 98.6473 127.9727 561948.7307 7.7511 7.7810 PRESSURE: 5758000 -232.205 34.117 -44.6579 34.1171 -38.7972 146.971 -44.6578 146.97 -115.733 GPRESSURE: 5758000 -224.588 87.2111 -7.98366 -22.5661 57.7387 192.6 -19.442 140.299 -109.931 PRESSAVG: 5758000 -14.4613 -6.45643 8.25951 -6.45646 -6.45692 33.7745 8.25948 33.7746 30.5438 GPRESSAVG: 5758000 -14.4518 -6.2789 8.13644 -6.40239 -6.38221 34.0506 8.46873 33.3874 30.5355 TIMING: 5758000 CPU: 15144.1, 0.0026027/step Wall: 15144.1, 0.0026027/step, 3.06685 hours remaining, 210.105469 MB of memory in use. ENERGY: 5758000 626.8684 1864.4575 1823.0006 101.9277 -212691.9949 17921.2829 0.0000 0.0000 34441.4104 -155913.0474 298.1619 -190354.4578 -155817.9103 298.7122 -128.9118 -92.2600 561683.9403 3.2085 3.2338 PRESSURE: 5759000 121.164 -38.407 -87.0021 -38.4082 91.3912 -19.7146 -87.0016 -19.7142 -38.1153 GPRESSURE: 5759000 98.2927 -94.7477 -66.2247 -44.2433 186.748 -85.6469 36.2613 90.6645 -22.2149 PRESSAVG: 5759000 42.3372 27.5123 -4.52282 27.5123 -1.78322 21.329 -4.52278 21.329 -50.0606 GPRESSAVG: 5759000 42.1594 27.2899 -4.49848 27.7955 -1.70372 21.5874 -4.46582 21.3044 -50.139 TIMING: 5759000 CPU: 15146.7, 0.00260807/step Wall: 15146.7, 0.00260807/step, 3.07245 hours remaining, 210.105469 MB of memory in use. ENERGY: 5759000 597.7118 1881.7646 1859.9672 99.2800 -212968.8579 18153.0002 0.0000 0.0000 34609.4744 -155767.6597 299.6169 -190377.1341 -155676.6783 298.8395 58.1468 87.6085 561685.3230 -3.1689 -3.2278 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5760000 WRITING COORDINATES TO RESTART FILE AT STEP 5760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5760000 -20.6625 113.117 5.65446 113.116 25.662 -80.5108 5.65399 -80.5123 -183.65 GPRESSURE: 5760000 58.7905 94.499 13.8355 37.1015 39.7746 -44.0901 74.5836 -133.7 -192.479 PRESSAVG: 5760000 13.8127 27.6353 -3.89215 27.6353 -19.7728 -11.6375 -3.89213 -11.6376 2.78016 GPRESSAVG: 5760000 13.661 28.0487 -4.04238 27.3554 -20.0669 -12.2076 -3.87222 -11.4905 3.06303 TIMING: 5760000 CPU: 15149.3, 0.00263609/step Wall: 15149.3, 0.00263609/step, 3.10472 hours remaining, 210.105469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5760000 626.5828 1822.4662 1845.2482 103.8162 -212737.7205 18071.5609 0.0000 0.0000 34787.3782 -155480.6680 301.1570 -190268.0462 -155388.6243 299.6965 -59.5501 -31.3048 561881.8664 -1.0600 -1.1143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5760000 WRITING VELOCITIES TO RESTART FILE AT STEP 5760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15153.5 LDB: ============== END OF LOAD BALANCING =============== 15153.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15153.5 LDB: ============= START OF LOAD BALANCING ============== 15153.7 LDB: Largest compute 5798 load 0.025151 is 20.9% of average load 0.120443 LDB: Average compute 0.001351 is 1.1% of average load 0.120443 LDB: TIME 15153.7 LOAD: AVG 0.120443 MAX 0.168103 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.133 MB LDB: TIME 15153.7 LOAD: AVG 0.120443 MAX 0.168103 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: TIME 15153.7 LOAD: AVG 0.120443 MAX 0.168103 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15153.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15153.7 PRESSURE: 5761000 90.6431 -6.45714 -15.8628 -6.45631 81.2619 57.2833 -15.8613 57.2823 108.048 GPRESSURE: 5761000 149.582 -28.9222 -25.2381 2.36883 101.87 82.0949 32.6838 -51.0403 134.306 PRESSAVG: 5761000 9.17977 -8.571 -26.1473 -8.57099 -24.6908 -7.72474 -26.1473 -7.72471 9.65211 GPRESSAVG: 5761000 9.04643 -9.05723 -26.0182 -8.11947 -24.479 -7.23602 -25.9186 -7.9722 9.6305 TIMING: 5761000 CPU: 15151.9, 0.00262807/step Wall: 15151.9, 0.00262807/step, 3.09456 hours remaining, 210.546875 MB of memory in use. ENERGY: 5761000 636.2688 1881.0315 1837.6789 96.1331 -212931.6744 18355.6702 0.0000 0.0000 34595.6414 -155529.2504 299.4971 -190124.8918 -155434.3694 299.4504 93.3177 128.5859 562475.9509 -1.9530 -1.9340 PRESSURE: 5762000 -73.5262 -123.602 -34.9662 -123.603 84.3021 -72.8085 -34.965 -72.8093 -207.331 GPRESSURE: 5762000 -20.4325 -39.4591 -74.0547 -128.397 71.0579 -27.1318 -87.9212 -0.92017 -150.251 PRESSAVG: 5762000 21.0301 25.462 -35.5608 25.462 -15.3289 4.41096 -35.5608 4.41093 28.3298 GPRESSAVG: 5762000 21.0727 25.7737 -35.5783 25.1626 -15.0741 4.64666 -35.344 4.40593 28.2304 TIMING: 5762000 CPU: 15154.5, 0.00260156/step Wall: 15154.5, 0.00260156/step, 3.06262 hours remaining, 210.750000 MB of memory in use. ENERGY: 5762000 647.8360 1926.7888 1819.7264 111.9442 -212829.9637 18004.1422 0.0000 0.0000 34618.7737 -155700.7524 299.6974 -190319.5261 -155610.8639 299.6288 -65.5183 -33.2085 561747.3747 11.3436 11.4097 PRESSURE: 5763000 -31.9681 27.1833 -91.2494 27.1839 -5.36876 68.4816 -91.2489 68.4808 -92.98 GPRESSURE: 5763000 -23.226 11.4029 -10.4151 56.27 52.1334 82.0195 -134.965 97.0442 -69.215 PRESSAVG: 5763000 -4.08215 37.1396 17.5563 37.1396 7.40799 21.7482 17.5563 21.7482 1.14037 GPRESSAVG: 5763000 -3.74512 36.9838 17.6986 37.3829 7.34543 20.9541 17.7326 22.0149 1.12277 TIMING: 5763000 CPU: 15157.1, 0.0025971/step Wall: 15157.1, 0.0025971/step, 3.05665 hours remaining, 210.750000 MB of memory in use. ENERGY: 5763000 637.9523 1927.6605 1832.5808 98.9546 -212711.1612 18034.4967 0.0000 0.0000 34444.4562 -155735.0600 298.1883 -190179.5162 -155641.9279 299.3558 -43.4390 -13.4359 562511.9434 1.4887 1.5744 PRESSURE: 5764000 -173.669 -45.4704 -70.9741 -45.4712 -123.677 130.724 -70.973 130.724 39.1402 GPRESSURE: 5764000 -170.59 -93.447 -115.37 -147.111 -71.2013 207.481 -92.3561 101.25 82.9405 PRESSAVG: 5764000 12.9943 33.9358 -7.57623 33.9357 -2.13324 -13.6541 -7.57625 -13.654 -0.416746 GPRESSAVG: 5764000 12.9484 33.4175 -8.05599 34.181 -2.02917 -13.8919 -6.96893 -13.9039 -0.256296 TIMING: 5764000 CPU: 15159.7, 0.00260392/step Wall: 15159.7, 0.00260392/step, 3.06394 hours remaining, 210.750000 MB of memory in use. ENERGY: 5764000 666.2428 1816.8252 1854.0307 115.6973 -213031.9040 18194.2982 0.0000 0.0000 34174.4624 -156210.3474 295.8509 -190384.8098 -156112.5186 298.6435 -86.0687 -52.9503 561393.1468 3.4815 3.5543 LDB: ============= START OF LOAD BALANCING ============== 15163.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15163.9 LDB: =============== DONE WITH MIGRATION ================ 15163.9 LDB: ============= START OF LOAD BALANCING ============== 15164.2 LDB: Largest compute 5797 load 0.026325 is 21.9% of average load 0.120393 LDB: Average compute 0.001350 is 1.1% of average load 0.120393 LDB: TIME 15164.2 LOAD: AVG 0.120393 MAX 0.171392 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 15164.2 LOAD: AVG 0.120393 MAX 0.171392 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: TIME 15164.2 LOAD: AVG 0.120393 MAX 0.171392 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: ============== END OF LOAD BALANCING =============== 15164.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15164.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5765000 WRITING COORDINATES TO RESTART FILE AT STEP 5765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5765000 -196.214 -11.1929 6.76166 -11.1927 96.6766 -48.4773 6.76223 -48.479 -150.97 GPRESSURE: 5765000 -215.752 -34.2005 67.199 -30.5415 143.446 -68.9695 -33.1349 -58.0256 -83.5267 PRESSAVG: 5765000 28.7259 -9.70358 -8.7563 -9.70359 -18.5259 25.2055 -8.75636 25.2055 -13.9979 GPRESSAVG: 5765000 28.7464 -9.67605 -8.39412 -9.73605 -18.4727 25.0926 -8.97965 25.3964 -14.2216 TIMING: 5765000 CPU: 15162.5, 0.00273307/step Wall: 15162.5, 0.00273307/step, 3.21515 hours remaining, 212.433594 MB of memory in use. ENERGY: 5765000 650.7659 1900.6690 1832.2794 108.1200 -213000.0340 18225.2274 0.0000 0.0000 34484.6443 -155798.3281 298.5362 -190282.9724 -155700.5693 298.4752 -83.5024 -51.9441 563275.0261 -1.2660 -1.3159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5765000 PRESSURE: 5766000 -163.314 39.468 -9.48466 39.4682 -234.885 74.8804 -9.48485 74.8791 45.7894 GPRESSURE: 5766000 -134.577 88.8255 -21.2275 34.4341 -200.164 119.223 17.7169 55.3752 74.6757 PRESSAVG: 5766000 -3.476 -23.1778 26.9388 -23.1778 36.6498 -6.66934 26.9388 -6.66935 -20.8152 GPRESSAVG: 5766000 -3.58022 -22.9865 26.1906 -23.3987 36.2694 -6.35528 26.7486 -6.90174 -20.7236 TIMING: 5766000 CPU: 15165.1, 0.0026179/step Wall: 15165.1, 0.0026179/step, 3.07894 hours remaining, 212.433594 MB of memory in use. ENERGY: 5766000 653.6341 1890.0986 1827.5950 106.5157 -212397.8883 17936.4001 0.0000 0.0000 34277.5972 -155706.0477 296.7438 -189983.6448 -155615.3624 298.9750 -117.4697 -86.6885 564129.4218 4.1195 3.9885 PRESSURE: 5767000 -46.2583 -1.28124 -245.131 -1.28074 52.5827 88.6505 -245.133 88.6497 -116.268 GPRESSURE: 5767000 -92.086 -129.829 -207.923 44.7932 97.0304 84.4751 -225.199 69.824 -17.0678 PRESSAVG: 5767000 4.60397 35.7985 -4.39987 35.7984 17.1477 29.7039 -4.39988 29.7039 -17.3844 GPRESSAVG: 5767000 4.65683 35.678 -4.38747 35.9904 17.0779 29.2173 -4.19716 29.4384 -17.3192 TIMING: 5767000 CPU: 15167.7, 0.00261572/step Wall: 15167.7, 0.00261572/step, 3.07565 hours remaining, 212.433594 MB of memory in use. ENERGY: 5767000 654.7545 1907.9479 1876.6070 110.2045 -212563.4729 17930.2483 0.0000 0.0000 34815.8303 -155267.8803 301.4033 -190083.7106 -155177.2612 300.4733 -36.6477 -4.0411 560635.4015 1.4557 1.4719 PRESSURE: 5768000 -368.569 77.6014 -48.0555 77.6004 -215.323 -11.9736 -48.0556 -11.9745 -72.707 GPRESSURE: 5768000 -407.654 144.151 -76.6966 42.6043 -157.786 -21.6938 -69.9997 -41.0398 2.63193 PRESSAVG: 5768000 30.8032 -31.1263 -8.8732 -31.1264 4.38024 -1.31456 -8.8732 -1.31452 -19.285 GPRESSAVG: 5768000 30.7622 -30.8353 -8.8659 -31.4159 4.721 -1.24629 -8.88853 -1.13613 -19.5567 TIMING: 5768000 CPU: 15170.3, 0.00260406/step Wall: 15170.3, 0.00260406/step, 3.06122 hours remaining, 212.433594 MB of memory in use. ENERGY: 5768000 646.4626 1882.8114 1878.4868 106.8449 -212228.9807 17894.4889 0.0000 0.0000 34430.0578 -155389.8283 298.0637 -189819.8861 -155291.8410 300.6100 -218.8664 -187.6026 565712.7704 5.2995 5.3088 LDB: ============= START OF LOAD BALANCING ============== 15174.5 LDB: ============== END OF LOAD BALANCING =============== 15174.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15174.5 LDB: ============= START OF LOAD BALANCING ============== 15174.7 LDB: Largest compute 5797 load 0.025757 is 21.4% of average load 0.120414 LDB: Average compute 0.001352 is 1.1% of average load 0.120414 LDB: TIME 15174.7 LOAD: AVG 0.120414 MAX 0.169127 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 15174.7 LOAD: AVG 0.120414 MAX 0.169127 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 15174.7 LOAD: AVG 0.120414 MAX 0.169127 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15174.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15174.7 PRESSURE: 5769000 -52.4176 -101.469 -41.7268 -101.469 -72.0613 11.4534 -41.7272 11.4536 -302.375 GPRESSURE: 5769000 -14.4287 -60.4248 -98.2549 -204.536 -38.9979 -16.5672 -7.46453 19.1304 -272.383 PRESSAVG: 5769000 -15.3713 -49.3918 -17.5248 -49.3918 22.9471 7.82649 -17.5248 7.82649 1.83575 GPRESSAVG: 5769000 -15.3222 -49.3601 -17.7818 -49.012 22.7212 7.91228 -17.2797 8.10174 2.0747 TIMING: 5769000 CPU: 15172.9, 0.00262283/step Wall: 15172.9, 0.00262283/step, 3.08255 hours remaining, 210.757812 MB of memory in use. ENERGY: 5769000 631.3596 1894.0614 1863.2773 100.3272 -212445.1217 17913.7777 0.0000 0.0000 34554.8501 -155487.4685 299.1440 -190042.3186 -155392.7644 300.3423 -142.2845 -108.6032 562795.4771 3.1372 3.1579 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5770000 WRITING COORDINATES TO RESTART FILE AT STEP 5770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5770000 -154.618 -1.6314 110.101 -1.63171 -204.723 93.214 110.102 93.2133 99.3684 GPRESSURE: 5770000 -178.067 -33.5996 50.6137 -36.7908 -173.768 83.2983 114.823 62.3041 182.221 PRESSAVG: 5770000 -17.3856 -31.8437 2.41754 -31.8437 -17.2536 32.37 2.4175 32.3699 17.8429 GPRESSAVG: 5770000 -17.236 -32.2226 2.77315 -32.0913 -17.3347 32.2892 2.12323 32.4191 17.9883 TIMING: 5770000 CPU: 15175.6, 0.00271296/step Wall: 15175.6, 0.00271296/step, 3.18773 hours remaining, 210.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5770000 671.1210 1978.0182 1885.6864 115.4782 -212989.6916 18249.8444 0.0000 0.0000 34681.1144 -155408.4290 300.2371 -190089.5434 -155312.6525 300.3263 -86.6578 -56.5378 563291.1685 -5.5988 -5.5275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5770000 WRITING VELOCITIES TO RESTART FILE AT STEP 5770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5771000 177.317 -26.9634 -37.8101 -26.9626 -32.163 149.071 -37.8085 149.071 -88.1224 GPRESSURE: 5771000 182.145 41.8915 -37.8972 -122.785 11.4251 120.802 -83.8222 194.618 -37.1253 PRESSAVG: 5771000 19.126 -12.5375 13.5384 -12.5375 -5.3082 21.9936 13.5385 21.9936 -1.25895 GPRESSAVG: 5771000 19.1513 -12.1652 13.373 -12.5213 -5.32467 22.1262 13.6521 21.7412 -1.0417 TIMING: 5771000 CPU: 15178.3, 0.00261542/step Wall: 15178.3, 0.00261542/step, 3.07239 hours remaining, 210.960938 MB of memory in use. ENERGY: 5771000 637.1788 1872.8462 1870.3940 112.6074 -212961.2781 18237.2926 0.0000 0.0000 34751.1984 -155479.7605 300.8438 -190230.9589 -155387.9449 300.0068 19.0105 52.1481 562650.4002 4.1863 4.2617 PRESSURE: 5772000 -34.774 25.2071 -8.36856 25.2077 -76.2011 -60.1691 -8.3688 -60.1688 -164.791 GPRESSURE: 5772000 -50.6026 68.9696 34.8264 20.4431 -56.5379 -58.3116 -32.1287 -24.6755 -78.2421 PRESSAVG: 5772000 18.4433 -0.0427013 -27.2848 -0.0426961 -56.6684 37.2104 -27.2847 37.2104 31.1147 GPRESSAVG: 5772000 18.1875 0.318433 -27.1549 -0.283984 -56.424 36.7705 -27.3247 37.5 31.1919 TIMING: 5772000 CPU: 15180.9, 0.00259956/step Wall: 15180.9, 0.00259956/step, 3.05303 hours remaining, 210.960938 MB of memory in use. ENERGY: 5772000 604.0718 1886.0357 1842.1923 108.6157 -213043.4421 18090.4239 0.0000 0.0000 34483.6249 -156028.4779 298.5274 -190512.1028 -155937.0110 299.2658 -91.9221 -61.7942 561738.0088 -2.3701 -2.3482 LDB: ============= START OF LOAD BALANCING ============== 15185 LDB: ============== END OF LOAD BALANCING =============== 15185 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15185 LDB: ============= START OF LOAD BALANCING ============== 15185.3 LDB: Largest compute 5797 load 0.025844 is 21.5% of average load 0.120367 LDB: Average compute 0.001357 is 1.1% of average load 0.120367 LDB: TIME 15185.3 LOAD: AVG 0.120367 MAX 0.1691 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 15185.3 LOAD: AVG 0.120367 MAX 0.1691 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 15185.3 LOAD: AVG 0.120367 MAX 0.1691 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: ============== END OF LOAD BALANCING =============== 15185.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15185.3 PRESSURE: 5773000 -26.1655 -50.7908 -42.0545 -50.7908 48.5705 -155.63 -42.0544 -155.629 176.291 GPRESSURE: 5773000 35.739 -29.1908 -39.6292 -105.688 77.1682 -160.15 20.8032 -97.4051 179.152 PRESSAVG: 5773000 20.9926 18.4016 8.68146 18.4016 -11.3211 -5.78598 8.68146 -5.78599 -7.25315 GPRESSAVG: 5773000 21.0846 18.7995 8.4852 18.0143 -11.5664 -5.36536 8.78203 -5.97648 -7.19992 TIMING: 5773000 CPU: 15183.5, 0.00261334/step Wall: 15183.5, 0.00261334/step, 3.0685 hours remaining, 209.843750 MB of memory in use. ENERGY: 5773000 646.8832 1940.3730 1835.1613 103.4562 -212780.1327 18113.9500 0.0000 0.0000 34464.4291 -155675.8798 298.3612 -190140.3089 -155584.6224 299.2861 66.2319 97.3532 562302.2328 0.8061 0.7728 PRESSURE: 5774000 -179.79 -120.132 -47.9726 -120.132 -98.5163 -51.4849 -47.9723 -51.4854 44.5797 GPRESSURE: 5774000 -136.019 -78.339 -50.0044 -136.335 -52.6791 -24.7504 -12.1993 -5.7751 58.9991 PRESSAVG: 5774000 -14.1257 -28.3953 7.8315 -28.3953 31.941 -31.6641 7.83148 -31.6641 -13.0174 GPRESSAVG: 5774000 -14.0405 -28.9091 7.87755 -28.0057 31.875 -31.7536 8.06048 -31.6137 -13.1548 TIMING: 5774000 CPU: 15186.1, 0.00260249/step Wall: 15186.1, 0.00260249/step, 3.05503 hours remaining, 210.046875 MB of memory in use. ENERGY: 5774000 650.6662 1891.2206 1823.4133 99.0547 -213155.4440 18254.8088 0.0000 0.0000 34545.8660 -155890.4144 299.0662 -190436.2804 -155801.4423 298.1225 -77.9090 -43.2329 563057.1474 1.5993 1.5599 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5775000 WRITING COORDINATES TO RESTART FILE AT STEP 5775000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5775000 194.833 -204.159 91.4767 -204.16 236.428 53.259 91.4774 53.2584 227.699 GPRESSURE: 5775000 195.646 -222.241 82.5237 -137.253 305.182 -18.0694 122.522 99.0553 259.606 PRESSAVG: 5775000 -39.9081 8.9516 -17.3897 8.95154 25.7223 -2.64281 -17.3897 -2.64281 24.4734 GPRESSAVG: 5775000 -39.7057 9.17942 -17.4667 8.90733 25.655 -2.70984 -17.8025 -2.49569 24.1927 TIMING: 5775000 CPU: 15188.7, 0.00263629/step Wall: 15188.7, 0.00263629/step, 3.09398 hours remaining, 210.046875 MB of memory in use. ENERGY: 5775000 622.1079 1881.1419 1837.4487 115.0165 -213302.2657 18500.6736 0.0000 0.0000 34541.5000 -155804.3771 299.0284 -190345.8771 -155708.7316 298.5466 219.6533 253.4780 560805.5933 3.4292 3.3807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5775000 WRITING VELOCITIES TO RESTART FILE AT STEP 5775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5776000 -88.668 -48.3939 -61.2332 -48.3929 35.8233 -17.9072 -61.232 -17.9088 -171.553 GPRESSURE: 5776000 -52.5117 -2.14683 -70.4386 -34.7524 114.443 36.8171 43.3995 -22.4603 -186.527 PRESSAVG: 5776000 34.7556 -0.624068 -26.4489 -0.624101 -10.6057 24.6704 -26.4489 24.6705 -15.2045 GPRESSAVG: 5776000 34.6641 -0.533646 -25.8902 -0.73184 -10.5081 25.3669 -26.396 23.9781 -15.3205 TIMING: 5776000 CPU: 15191.3, 0.00261233/step Wall: 15191.3, 0.00261233/step, 3.06514 hours remaining, 210.046875 MB of memory in use. ENERGY: 5776000 635.1601 1880.1474 1853.6127 123.5500 -212781.5649 18132.5755 0.0000 0.0000 34492.9030 -155663.6163 298.6077 -190156.5192 -155562.2537 298.2970 -74.7993 -41.5320 564681.8325 2.9818 2.9452 LDB: ============= START OF LOAD BALANCING ============== 15195.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15195.5 LDB: =============== DONE WITH MIGRATION ================ 15195.5 LDB: ============= START OF LOAD BALANCING ============== 15195.7 LDB: Largest compute 5797 load 0.025843 is 21.5% of average load 0.120359 LDB: Average compute 0.001350 is 1.1% of average load 0.120359 LDB: TIME 15195.7 LOAD: AVG 0.120359 MAX 0.171236 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 15195.7 LOAD: AVG 0.120359 MAX 0.171236 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.934 MB LDB: TIME 15195.7 LOAD: AVG 0.120359 MAX 0.171236 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15195.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15195.7 PRESSURE: 5777000 7.13386 -120.895 70.1379 -120.895 218.562 60.8309 70.1379 60.8308 -396.278 GPRESSURE: 5777000 -31.6941 -108.122 27.1216 -104.554 283.412 134.932 120.385 -18.1681 -330.507 PRESSAVG: 5777000 21.4378 -1.62279 8.62197 -1.62275 -3.85945 -9.96135 8.62199 -9.96134 -9.62333 GPRESSAVG: 5777000 21.7076 -2.06707 8.64628 -1.73335 -3.92977 -10.3696 8.38839 -9.62531 -9.45792 TIMING: 5777000 CPU: 15193.9, 0.00262022/step Wall: 15193.9, 0.00262022/step, 3.07366 hours remaining, 211.781250 MB of memory in use. ENERGY: 5777000 653.5358 1857.7408 1859.2804 111.5325 -212911.0665 18210.8891 0.0000 0.0000 34443.7611 -155774.3268 298.1823 -190218.0879 -155680.3683 299.1389 -56.8605 -26.2629 563068.7934 2.6517 2.7733 PRESSURE: 5778000 44.4123 127.969 -28.1265 127.969 -78.1828 42.3975 -28.1268 42.3951 -28.5099 GPRESSURE: 5778000 58.1262 151.714 -15.604 220.908 -1.077 89.8678 56.6868 72.631 -23.9763 PRESSAVG: 5778000 -12.9855 -8.27325 -0.968056 -8.27324 -22.5925 -20.7373 -0.968058 -20.7373 37.1765 GPRESSAVG: 5778000 -13.0131 -7.55545 -1.06711 -8.49359 -22.2496 -20.682 -0.83831 -20.6044 36.9599 TIMING: 5778000 CPU: 15196.5, 0.00259515/step Wall: 15196.5, 0.00259515/step, 3.04354 hours remaining, 211.980469 MB of memory in use. ENERGY: 5778000 642.2971 1842.6231 1842.6875 102.5701 -213031.5261 18237.9416 0.0000 0.0000 34654.8694 -155708.5372 300.0099 -190363.4066 -155613.4951 298.9659 -20.7601 11.0243 562453.2786 0.5329 0.5657 PRESSURE: 5779000 -31.4285 -103.414 19.281 -103.413 168.999 57.4022 19.2797 57.4039 175.963 GPRESSURE: 5779000 67.1439 -80.9599 119.878 -67.6409 150.633 0.890907 -36.9147 41.2031 195.941 PRESSAVG: 5779000 5.97809 14.2154 22.2886 14.2154 -15.5076 -6.2386 22.2886 -6.23866 20.6147 GPRESSAVG: 5779000 6.1446 13.4613 22.3034 14.1858 -15.6156 -6.2294 21.9613 -6.20369 20.6002 TIMING: 5779000 CPU: 15199.1, 0.00259569/step Wall: 15199.1, 0.00259569/step, 3.04344 hours remaining, 211.980469 MB of memory in use. ENERGY: 5779000 637.0990 1941.8029 1833.5518 118.5532 -213095.3267 18259.8336 0.0000 0.0000 34398.5886 -155905.8975 297.7912 -190304.4861 -155815.1442 298.8657 104.5110 137.9059 560970.4342 3.6951 3.7097 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5780000 WRITING COORDINATES TO RESTART FILE AT STEP 5780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5780000 288.587 -49.8361 98.0851 -49.8361 24.01 -86.668 98.0856 -86.6669 -29.9814 GPRESSURE: 5780000 295.709 -28.7538 51.4421 -104.606 7.97719 -131.461 20.4104 34.0828 58.2184 PRESSAVG: 5780000 11.6393 20.5514 -4.93863 20.5514 3.87236 15.9452 -4.93862 15.9453 -3.34307 GPRESSAVG: 5780000 11.3694 20.7132 -4.63926 20.5006 3.74364 15.7244 -5.26021 15.9249 -3.09431 TIMING: 5780000 CPU: 15201.7, 0.00260453/step Wall: 15201.7, 0.00260453/step, 3.05308 hours remaining, 211.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5780000 589.3804 1912.5764 1834.2696 108.4591 -213756.1976 18659.1666 0.0000 0.0000 34614.2966 -156038.0489 299.6586 -190652.3455 -155942.3655 298.1492 94.2051 120.6350 563476.4841 4.0562 4.0062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5780000 WRITING VELOCITIES TO RESTART FILE AT STEP 5780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15205.9 LDB: ============== END OF LOAD BALANCING =============== 15205.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15205.9 LDB: ============= START OF LOAD BALANCING ============== 15206.2 LDB: Largest compute 5798 load 0.024498 is 20.4% of average load 0.120365 LDB: Average compute 0.001346 is 1.1% of average load 0.120365 LDB: TIME 15206.2 LOAD: AVG 0.120365 MAX 0.171028 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 15206.2 LOAD: AVG 0.120365 MAX 0.171028 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 15206.2 LOAD: AVG 0.120365 MAX 0.171028 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: ============== END OF LOAD BALANCING =============== 15206.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15206.2 PRESSURE: 5781000 -16.3696 -100.431 -7.89164 -100.43 179.333 -6.52429 -7.89151 -6.52439 -253.334 GPRESSURE: 5781000 35.9408 -89.8285 20.905 -50.6185 173.473 4.11926 5.19642 53.5714 -201.95 PRESSAVG: 5781000 15.6569 -20.7074 0.520186 -20.7074 -36.8312 -9.42224 0.520176 -9.42225 16.032 GPRESSAVG: 5781000 15.7387 -20.9759 0.218709 -20.4005 -36.8049 -9.3425 0.71764 -9.40065 15.9934 TIMING: 5781000 CPU: 15204.4, 0.00262529/step Wall: 15204.4, 0.00262529/step, 3.07669 hours remaining, 211.527344 MB of memory in use. ENERGY: 5781000 648.3293 1844.2775 1829.7240 103.5678 -213032.7484 18186.7023 0.0000 0.0000 34456.2006 -155963.9471 298.2900 -190420.1476 -155871.6353 298.1431 -30.1236 2.4881 563973.5528 -1.7141 -1.6909 PRESSURE: 5782000 -136.463 -81.5132 -98.7353 -81.5137 -133.804 153.964 -98.7352 153.963 -175.077 GPRESSURE: 5782000 -70.7657 -89.9656 -78.8762 -36.463 -72.3376 134.352 -154.374 180.996 -190.715 PRESSAVG: 5782000 -6.90627 -3.90989 10.1384 -3.90991 15.6444 -17.1471 10.1384 -17.1471 -20.9769 GPRESSAVG: 5782000 -7.07519 -3.6737 9.96932 -4.31342 15.6517 -17.2433 9.93362 -16.9458 -20.9058 TIMING: 5782000 CPU: 15207, 0.00260953/step Wall: 15207, 0.00260953/step, 3.0575 hours remaining, 211.527344 MB of memory in use. ENERGY: 5782000 679.4755 1863.1487 1869.3865 114.6132 -212609.4378 18012.4474 0.0000 0.0000 34541.8644 -155528.5020 299.0316 -190070.3665 -155439.1464 298.8021 -148.4482 -111.2728 563010.0021 -4.0796 -4.1097 PRESSURE: 5783000 -2.99794 -21.1165 -73.0581 -21.1156 184.428 0.714386 -73.0571 0.713196 191.356 GPRESSURE: 5783000 -6.11654 83.6674 -8.42257 -43.7165 259.19 -110.761 -11.2814 49.9851 216.609 PRESSAVG: 5783000 20.9454 4.14256 7.91207 4.14258 -12.3062 -5.78487 7.9121 -5.78486 16.3377 GPRESSAVG: 5783000 21.0566 4.26929 8.14107 4.12942 -12.3262 -5.42239 8.17401 -6.62347 16.166 TIMING: 5783000 CPU: 15209.6, 0.00259642/step Wall: 15209.6, 0.00259642/step, 3.04142 hours remaining, 211.527344 MB of memory in use. ENERGY: 5783000 645.3787 1880.9445 1844.1649 104.2489 -212933.6102 18265.0281 0.0000 0.0000 34899.8844 -155293.9606 302.1310 -190193.8451 -155205.0748 299.8556 124.2620 156.5606 561470.0536 8.3256 8.2988 PRESSURE: 5784000 152.663 133.209 -80.4021 133.209 52.1588 23.6625 -80.4021 23.6635 -3.50222 GPRESSURE: 5784000 222.474 55.5566 -21.958 127.845 55.8638 58.0792 -137.489 -24.2013 27.3754 PRESSAVG: 5784000 -8.55397 15.13 14.9798 15.1299 1.7874 4.89987 14.9798 4.89986 -7.20646 GPRESSAVG: 5784000 -8.58616 15.6442 14.8488 14.9543 2.03263 4.3408 14.3955 5.3884 -7.34447 TIMING: 5784000 CPU: 15212.2, 0.00259944/step Wall: 15212.2, 0.00259944/step, 3.04423 hours remaining, 211.527344 MB of memory in use. ENERGY: 5784000 666.6197 1912.2027 1856.5036 98.2227 -213029.1850 18273.7133 0.0000 0.0000 34742.8431 -155479.0798 300.7715 -190221.9229 -155383.8081 300.7411 67.1065 101.9043 560655.2774 -4.6577 -4.6327 LDB: ============= START OF LOAD BALANCING ============== 15216.3 LDB: ============== END OF LOAD BALANCING =============== 15216.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15216.3 LDB: ============= START OF LOAD BALANCING ============== 15216.6 LDB: Largest compute 5797 load 0.024531 is 20.4% of average load 0.120443 LDB: Average compute 0.001353 is 1.1% of average load 0.120443 LDB: TIME 15216.6 LOAD: AVG 0.120443 MAX 0.168115 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 15216.6 LOAD: AVG 0.120443 MAX 0.168115 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 15216.6 LOAD: AVG 0.120443 MAX 0.168115 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15216.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15216.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5785000 WRITING COORDINATES TO RESTART FILE AT STEP 5785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5785000 140.955 122.903 -55.6256 122.903 -9.9443 25.8339 -55.6253 25.8338 286.425 GPRESSURE: 5785000 180.937 79.6927 -16.34 129.622 34.0973 -12.5548 8.39703 -23.8806 302.953 PRESSAVG: 5785000 -27.2247 23.8498 -19.1199 23.8498 28.0338 -5.24269 -19.1199 -5.24267 -4.78763 GPRESSAVG: 5785000 -27.27 23.502 -19.303 24.2027 27.8627 -5.59183 -18.3556 -4.8802 -4.71155 TIMING: 5785000 CPU: 15214.8, 0.00266094/step Wall: 15214.8, 0.00266094/step, 3.11551 hours remaining, 211.726562 MB of memory in use. ENERGY: 5785000 692.2781 1892.0905 1888.7741 116.9205 -212819.6074 18353.9617 0.0000 0.0000 34638.7819 -155236.8007 299.8706 -189875.5826 -155150.6916 299.8001 139.1454 172.6626 563508.0489 -1.3262 -1.3730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5785000 PRESSURE: 5786000 -3.61844 -59.6687 -139.937 -59.6689 45.7558 89.6947 -139.937 89.6949 199.712 GPRESSURE: 5786000 28.2289 -42.1171 -274.202 -73.0742 32.8253 52.2996 -91.9095 89.6143 278.603 PRESSAVG: 5786000 27.9453 2.16876 4.82047 2.16875 -14.3858 24.097 4.82047 24.097 -6.1753 GPRESSAVG: 5786000 27.7379 1.72675 4.8357 1.90798 -14.4183 24.4599 4.57896 23.9427 -6.19185 TIMING: 5786000 CPU: 15217.4, 0.00260379/step Wall: 15217.4, 0.00260379/step, 3.04788 hours remaining, 211.726562 MB of memory in use. ENERGY: 5786000 655.7640 1898.9426 1844.8313 117.0274 -212815.0366 18219.1576 0.0000 0.0000 34644.5825 -155434.7312 299.9208 -190079.3138 -155344.6016 300.2148 80.6163 113.2190 562782.7188 2.4614 2.3759 PRESSURE: 5787000 217.366 85.1837 47.4025 85.1843 207.176 80.9616 47.402 80.9611 -23.7073 GPRESSURE: 5787000 225.517 19.5153 -12.3412 133.97 248.844 106.804 58.0328 37.9244 17.705 PRESSAVG: 5787000 34.2074 -33.2812 10.458 -33.2813 -29.0971 31.0164 10.458 31.0164 3.47953 GPRESSAVG: 5787000 34.3908 -33.0449 10.4649 -32.9072 -29.2844 31.3293 10.5106 30.7847 3.43373 TIMING: 5787000 CPU: 15220, 0.00259351/step Wall: 15220, 0.00259351/step, 3.03513 hours remaining, 211.726562 MB of memory in use. ENERGY: 5787000 612.3497 1831.0899 1843.5761 97.4986 -212970.0008 18308.7781 0.0000 0.0000 34856.6960 -155420.0124 301.7571 -190276.7084 -155321.6123 299.9707 133.6114 164.0220 561418.6769 2.8633 2.8467 PRESSURE: 5788000 -99.6587 -169.301 127.875 -169.302 194.632 113.351 127.876 113.352 11.8197 GPRESSURE: 5788000 -80.3168 -171.953 177.372 -134.529 277.951 99.7011 71.9239 121.791 -1.85165 PRESSAVG: 5788000 -5.04017 22.0013 -9.68982 22.0013 18.6469 21.1649 -9.68983 21.1649 -1.02041 GPRESSAVG: 5788000 -5.15119 21.4994 -9.36299 22.0325 18.9563 21.1681 -10.0294 20.8562 -1.26637 TIMING: 5788000 CPU: 15222.6, 0.00259564/step Wall: 15222.6, 0.00259564/step, 3.0369 hours remaining, 211.726562 MB of memory in use. ENERGY: 5788000 708.2112 1894.9690 1819.3057 118.3477 -212844.4092 18245.5928 0.0000 0.0000 34750.5999 -155307.3829 300.8386 -190057.9828 -155224.2361 300.2417 35.5977 65.2609 562041.3122 4.1954 4.1796 LDB: ============= START OF LOAD BALANCING ============== 15226.8 LDB: ============== END OF LOAD BALANCING =============== 15226.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15226.8 LDB: ============= START OF LOAD BALANCING ============== 15227 LDB: Largest compute 5798 load 0.024674 is 20.5% of average load 0.120473 LDB: Average compute 0.001350 is 1.1% of average load 0.120473 LDB: TIME 15227 LOAD: AVG 0.120473 MAX 0.169351 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.809 MB LDB: TIME 15227 LOAD: AVG 0.120473 MAX 0.169351 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: TIME 15227 LOAD: AVG 0.120473 MAX 0.169351 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: ============== END OF LOAD BALANCING =============== 15227 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15227 PRESSURE: 5789000 93.881 20.6223 75.5434 20.6221 -164.39 -173.501 75.544 -173.502 -61.0793 GPRESSURE: 5789000 212.482 -65.0969 99.4969 106.203 -202.774 -129.587 133.302 -137.184 -37.6206 PRESSAVG: 5789000 12.6802 6.44031 14.7391 6.4403 13.2229 -14.6946 14.7392 -14.6946 -25.0867 GPRESSAVG: 5789000 12.4754 6.72868 14.5978 6.17142 12.8915 -15.0998 15.3458 -13.935 -24.7245 TIMING: 5789000 CPU: 15225.2, 0.00261004/step Wall: 15225.2, 0.00261004/step, 3.05302 hours remaining, 210.042969 MB of memory in use. ENERGY: 5789000 635.4226 1901.8856 1836.6775 112.9661 -212334.9454 17910.3919 0.0000 0.0000 34544.6363 -155392.9655 299.0556 -189937.6018 -155296.1817 299.7295 -43.8628 -9.3043 560525.1796 0.2721 0.2142 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5790000 WRITING COORDINATES TO RESTART FILE AT STEP 5790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5790000 73.3445 64.6799 -40.5095 64.6805 357.378 -95.8412 -40.5098 -95.8399 245.524 GPRESSURE: 5790000 132.324 -21.4516 -48.0732 165.979 387.497 -60.2234 3.38835 -107.143 255.763 PRESSAVG: 5790000 43.5231 9.29116 -12.6145 9.29117 -39.3929 -14.903 -12.6145 -14.903 -5.89979 GPRESSAVG: 5790000 43.5917 9.46332 -12.5857 9.39016 -38.9877 -14.5828 -13.4491 -15.6015 -6.37435 TIMING: 5790000 CPU: 15227.9, 0.00265092/step Wall: 15227.9, 0.00265092/step, 3.10011 hours remaining, 210.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5790000 646.2101 1929.9781 1806.1794 101.8456 -213223.4593 18498.2742 0.0000 0.0000 34574.3108 -155666.6612 299.3125 -190240.9719 -155573.6682 299.6828 225.4155 258.5280 561922.6227 -0.5899 -0.5901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5790000 PRESSURE: 5791000 -286.301 72.8016 46.0346 72.8023 -102.76 -45.2307 46.0341 -45.2305 15.2795 GPRESSURE: 5791000 -265.422 123.005 -27.2846 47.6986 -72.0497 -84.3985 63.4394 74.2618 68.1202 PRESSAVG: 5791000 -16.3491 -26.794 22.2204 -26.794 0.095013 -8.43251 22.2204 -8.43253 14.5632 GPRESSAVG: 5791000 -16.2017 -26.8421 22.5111 -27.4054 -0.0283783 -8.45842 22.8488 -7.90266 14.6653 TIMING: 5791000 CPU: 15230.5, 0.00261475/step Wall: 15230.5, 0.00261475/step, 3.05708 hours remaining, 210.167969 MB of memory in use. ENERGY: 5791000 670.4858 1869.8875 1847.4891 103.7439 -212800.0514 18021.7186 0.0000 0.0000 34667.8095 -155618.9170 300.1219 -190286.7265 -155515.7697 299.8432 -124.5937 -89.7840 561784.7730 -0.5636 -0.5216 PRESSURE: 5792000 2.47723 39.989 -95.5249 39.9894 100.806 19.9929 -95.524 19.9923 84.603 GPRESSURE: 5792000 60.676 50.2817 -191.604 8.1622 137.439 1.84011 -107.14 -68.0415 96.8166 PRESSAVG: 5792000 1.47866 -16.7977 -16.0646 -16.7977 -30.5493 8.56122 -16.0646 8.56124 30.3186 GPRESSAVG: 5792000 1.50443 -16.6232 -16.2489 -16.5206 -30.3492 8.74592 -16.5524 8.04042 30.426 TIMING: 5792000 CPU: 15233.1, 0.00260279/step Wall: 15233.1, 0.00260279/step, 3.04237 hours remaining, 210.167969 MB of memory in use. ENERGY: 5792000 638.8702 1900.4312 1861.9637 95.5137 -213382.0812 18355.6837 0.0000 0.0000 34600.6825 -155928.9363 299.5408 -190529.6189 -155831.3049 299.2446 62.6287 98.3106 562384.1508 0.4160 0.5271 LDB: ============= START OF LOAD BALANCING ============== 15237.2 LDB: ============== END OF LOAD BALANCING =============== 15237.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15237.2 LDB: ============= START OF LOAD BALANCING ============== 15237.5 LDB: Largest compute 5797 load 0.024916 is 20.7% of average load 0.120398 LDB: Average compute 0.001359 is 1.1% of average load 0.120398 LDB: TIME 15237.5 LOAD: AVG 0.120398 MAX 0.16908 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.965 MB LDB: TIME 15237.5 LOAD: AVG 0.120398 MAX 0.16908 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 15237.5 LOAD: AVG 0.120398 MAX 0.16908 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15237.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15237.5 PRESSURE: 5793000 165.991 -137.164 -59.5027 -137.164 53.327 -87.1622 -59.5016 -87.1632 129.695 GPRESSURE: 5793000 257.89 -124.484 -39.9232 -190.887 65.6774 -13.8641 -63.5847 -138.308 115.324 PRESSAVG: 5793000 -8.01371 -30.2728 -11.4883 -30.2728 -3.14367 18.3709 -11.4883 18.3709 -1.66042 GPRESSAVG: 5793000 -7.95406 -30.4713 -11.7688 -30.3076 -3.20953 18.4635 -11.1871 18.6693 -1.4592 TIMING: 5793000 CPU: 15235.7, 0.00261594/step Wall: 15235.7, 0.00261594/step, 3.05702 hours remaining, 211.074219 MB of memory in use. ENERGY: 5793000 670.1517 1880.9235 1848.8628 104.4421 -213626.8377 18529.2660 0.0000 0.0000 34514.7449 -156078.4469 298.7968 -190593.1917 -155986.5854 298.1777 116.3379 146.2971 562107.4584 -4.2726 -4.2076 PRESSURE: 5794000 25.5327 -30.7751 -99.5883 -30.7758 -42.4127 7.77145 -99.5886 7.77269 -202.056 GPRESSURE: 5794000 -7.59962 -38.2938 -11.9161 35.3256 105.594 -27.2129 -146.389 55.6125 -224.397 PRESSAVG: 5794000 12.7887 -2.07159 -30.1187 -2.07159 -11.9017 -8.61417 -30.1187 -8.61415 0.335615 GPRESSAVG: 5794000 12.7575 -1.85919 -29.5858 -2.25973 -11.91 -8.66507 -30.4721 -9.16195 0.439323 TIMING: 5794000 CPU: 15238.3, 0.00260741/step Wall: 15238.3, 0.00260741/step, 3.04632 hours remaining, 211.144531 MB of memory in use. ENERGY: 5794000 634.5169 1892.6299 1834.0179 114.6270 -213129.0317 18076.5757 0.0000 0.0000 34533.5164 -156043.1479 298.9593 -190576.6643 -155943.3710 298.1458 -72.9788 -42.1342 564341.7801 0.4076 0.4289 PRESSURE: 5795000 -43.3159 86.9067 138.643 86.9067 16.3504 237.078 138.644 237.079 65.4287 GPRESSURE: 5795000 -68.5378 126.589 57.207 75.317 36.1417 183.682 131.754 185.458 156.573 PRESSAVG: 5795000 -30.8046 11.5695 -27.9949 11.5695 -8.80591 12.7932 -27.9949 12.7932 45.9112 GPRESSAVG: 5795000 -30.9706 11.115 -28.868 11.362 -8.82206 13.0761 -27.7907 12.784 46.0944 TIMING: 5795000 CPU: 15240.9, 0.00260382/step Wall: 15240.9, 0.00260382/step, 3.0414 hours remaining, 211.144531 MB of memory in use. ENERGY: 5795000 615.1826 1941.0228 1818.5268 121.8062 -213849.4115 18543.3135 0.0000 0.0000 34520.2634 -156289.2963 298.8446 -190809.5597 -156196.6552 298.0880 12.8211 41.3924 563014.7681 2.1002 2.1006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5795000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5795000 WRITING COORDINATES TO RESTART FILE AT STEP 5795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5796000 -57.0333 -45.2486 41.7868 -45.2475 -148.788 -30.1461 41.7867 -30.1462 78.9358 GPRESSURE: 5796000 -19.9853 -37.92 40.6389 -85.1712 -161.823 -38.4757 7.7709 -6.84511 144.357 PRESSAVG: 5796000 -19.9011 -18.4415 -4.56311 -18.4416 -9.48705 4.9474 -4.56314 4.94732 23.0543 GPRESSAVG: 5796000 -19.8137 -18.4255 -4.3707 -18.3276 -9.40848 4.62566 -4.75062 5.22959 22.8355 TIMING: 5796000 CPU: 15243.6, 0.0026205/step Wall: 15243.6, 0.0026205/step, 3.06016 hours remaining, 211.144531 MB of memory in use. ENERGY: 5796000 601.2721 1939.7903 1856.5640 113.9808 -213160.8562 18204.7175 0.0000 0.0000 34529.8564 -155914.6750 298.9276 -190444.5314 -155815.5474 298.6453 -42.2953 -12.4836 561442.9153 -2.1113 -2.1289 LDB: ============= START OF LOAD BALANCING ============== 15247.7 LDB: ============== END OF LOAD BALANCING =============== 15247.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15247.7 LDB: ============= START OF LOAD BALANCING ============== 15248 LDB: Largest compute 5798 load 0.025206 is 20.9% of average load 0.120380 LDB: Average compute 0.001356 is 1.1% of average load 0.120380 LDB: TIME 15248 LOAD: AVG 0.12038 MAX 0.167591 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 15248 LOAD: AVG 0.12038 MAX 0.167591 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 15248 LOAD: AVG 0.12038 MAX 0.167591 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15248 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15248 PRESSURE: 5797000 -138.82 -48.409 -53.1013 -48.4089 92.5146 73.5331 -53.1003 73.534 70.8585 GPRESSURE: 5797000 -83.5154 -16.6467 6.45733 -93.337 102.378 158.234 -83.0274 -29.0211 106.187 PRESSAVG: 5797000 -8.30847 20.2341 -13.0935 20.2342 14.987 13.5188 -13.0935 13.5188 -2.33735 GPRESSAVG: 5797000 -8.19499 20.6925 -12.4018 19.9591 14.8423 14.0578 -13.1381 13.2399 -2.30444 TIMING: 5797000 CPU: 15246.2, 0.00261576/step Wall: 15246.2, 0.00261576/step, 3.0539 hours remaining, 211.527344 MB of memory in use. ENERGY: 5797000 647.8280 1852.7210 1842.9420 102.2932 -213107.6489 18375.3927 0.0000 0.0000 34288.9258 -155997.5463 296.8419 -190286.4721 -155908.0318 298.0006 8.1842 41.6829 561540.2080 1.4471 1.4476 PRESSURE: 5798000 19.4515 -92.7452 -27.0009 -92.7459 75.9273 40.7234 -27.0012 40.7236 49.2724 GPRESSURE: 5798000 54.0581 -63.303 -87.418 -102.214 79.2361 52.3317 -25.7856 -15.2254 106.778 PRESSAVG: 5798000 -38.0003 12.7742 21.3071 12.7742 22.0815 -38.2202 21.307 -38.2202 -3.9952 GPRESSAVG: 5798000 -38.0837 12.8529 21.0121 12.9294 21.8166 -38.9549 21.4615 -37.6968 -3.7866 TIMING: 5798000 CPU: 15248.8, 0.00260038/step Wall: 15248.8, 0.00260038/step, 3.03522 hours remaining, 211.726562 MB of memory in use. ENERGY: 5798000 611.6963 1884.1115 1869.4252 112.8716 -213166.0304 18318.9645 0.0000 0.0000 34600.4831 -155768.4782 299.5390 -190368.9613 -155670.6898 298.6828 48.2171 80.0241 564071.9965 -6.6380 -6.6846 PRESSURE: 5799000 -67.2207 -83.1404 12.0862 -83.1404 191.428 -70.5012 12.086 -70.5014 -45.3412 GPRESSURE: 5799000 -43.051 -49.7048 33.3911 -151.002 273.337 -47.4117 -107.737 -71.5584 -54.7271 PRESSAVG: 5799000 9.01446 22.459 -24.4863 22.459 0.836707 -55.5031 -24.4863 -55.5031 4.69521 GPRESSAVG: 5799000 8.96916 22.7069 -24.2217 22.2554 0.85516 -54.5906 -24.4412 -55.7166 4.72485 TIMING: 5799000 CPU: 15251.4, 0.00259022/step Wall: 15251.4, 0.00259022/step, 3.02265 hours remaining, 211.726562 MB of memory in use. ENERGY: 5799000 620.4093 1860.2747 1848.3109 126.6371 -213375.2637 18257.7568 0.0000 0.0000 34601.9671 -156059.9079 299.5519 -190661.8750 -155962.7348 297.9895 26.2888 58.5195 561390.1288 4.8488 4.8497 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5800000 WRITING COORDINATES TO RESTART FILE AT STEP 5800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5800000 -32.7076 -27.463 -27.8584 -27.4634 21.2019 104.74 -27.8593 104.741 -107.184 GPRESSURE: 5800000 -9.34812 -119.241 8.90878 -18.0448 19.3083 131.195 -149.556 160.985 -41.0193 PRESSAVG: 5800000 3.95239 -15.5536 -25.3657 -15.5536 -9.97201 -23.9181 -25.3658 -23.9181 -7.50953 GPRESSAVG: 5800000 3.94731 -15.893 -25.899 -15.1442 -10.1418 -23.9025 -25.4598 -23.7021 -7.49437 TIMING: 5800000 CPU: 15254.1, 0.00269392/step Wall: 15254.1, 0.00269392/step, 3.1429 hours remaining, 211.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5800000 628.9694 1852.8817 1843.1106 113.9313 -212893.2757 18194.2598 0.0000 0.0000 34480.3692 -155779.7537 298.4992 -190260.1229 -155692.8186 297.8034 -39.5633 -10.3530 563864.4331 -4.5097 -4.5629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800000 LDB: ============= START OF LOAD BALANCING ============== 15258.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15258.2 LDB: =============== DONE WITH MIGRATION ================ 15258.2 LDB: ============= START OF LOAD BALANCING ============== 15258.5 LDB: Largest compute 5797 load 0.024708 is 20.5% of average load 0.120359 LDB: Average compute 0.001360 is 1.1% of average load 0.120359 LDB: TIME 15258.5 LOAD: AVG 0.120359 MAX 0.168561 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.906 MB LDB: TIME 15258.5 LOAD: AVG 0.120359 MAX 0.168561 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.016 MB LDB: TIME 15258.5 LOAD: AVG 0.120359 MAX 0.168561 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.016 MB LDB: ============== END OF LOAD BALANCING =============== 15258.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15258.5 PRESSURE: 5801000 13.9896 -126.355 -103.232 -126.356 -293.514 -95.1201 -103.234 -95.1215 -57.9212 GPRESSURE: 5801000 55.3474 -125.648 -37.9725 -106.41 -282.668 -101.948 -161.644 -121.754 -7.93188 PRESSAVG: 5801000 1.92214 20.6337 -23.1973 20.6337 -26.2904 -14.2639 -23.1973 -14.2639 27.0749 GPRESSAVG: 5801000 1.71556 20.7811 -22.9105 20.0158 -26.196 -14.5334 -23.1488 -14.3436 27.0236 TIMING: 5801000 CPU: 15256.7, 0.00261896/step Wall: 15256.7, 0.00261896/step, 3.05473 hours remaining, 211.839844 MB of memory in use. ENERGY: 5801000 659.4891 1885.8190 1852.1787 103.7640 -212541.7738 18011.5688 0.0000 0.0000 34252.7318 -155776.2223 296.5285 -190028.9541 -155679.5164 298.8794 -112.4820 -78.4175 562129.0883 0.9022 0.8477 PRESSURE: 5802000 -295.193 48.7962 196.414 48.7963 -86.0483 58.8722 196.414 58.8727 -160.303 GPRESSURE: 5802000 -250.76 62.2176 156.534 19.7858 -31.6591 74.3936 239.816 156.826 -159.924 PRESSAVG: 5802000 7.27356 -5.81532 7.52062 -5.81532 -12.8791 -16.8878 7.52064 -16.8878 7.95195 GPRESSAVG: 5802000 7.2954 -6.02253 7.52296 -5.76463 -13.0596 -16.9272 6.96869 -16.832 8.03141 TIMING: 5802000 CPU: 15259.3, 0.00259553/step Wall: 15259.3, 0.00259553/step, 3.02668 hours remaining, 212.042969 MB of memory in use. ENERGY: 5802000 641.7363 1882.0593 1859.4699 122.1007 -212317.0551 17919.6684 0.0000 0.0000 34351.6519 -155540.3687 297.3849 -189892.0206 -155449.7732 299.4993 -180.5149 -147.4478 562842.6777 0.7822 0.7557 PRESSURE: 5803000 -167.519 -61.8389 104.125 -61.8387 7.21009 -70.1049 104.126 -70.1056 83.8819 GPRESSURE: 5803000 -63.5986 -34.2702 18.9682 -35.6562 -18.8061 -38.8483 51.5784 10.6996 88.9475 PRESSAVG: 5803000 -7.14957 9.09966 10.8005 9.09963 8.45075 -1.33898 10.8005 -1.33903 -5.36666 GPRESSAVG: 5803000 -7.21274 9.4472 10.8565 9.68581 8.50121 -1.18226 10.9668 -1.85707 -5.54884 TIMING: 5803000 CPU: 15261.9, 0.00259486/step Wall: 15261.9, 0.00259486/step, 3.02517 hours remaining, 212.042969 MB of memory in use. ENERGY: 5803000 625.4925 1916.7715 1869.0937 114.5464 -212743.7087 18176.4546 0.0000 0.0000 34675.1502 -155366.1997 300.1854 -190041.3499 -155271.2058 299.8697 -25.4755 2.1809 563242.4385 -1.3552 -1.4201 PRESSURE: 5804000 -130.421 -31.9626 -40.0527 -31.9633 -318.462 -137.437 -40.0507 -137.435 -218.077 GPRESSURE: 5804000 -122.742 -9.16304 8.83802 -4.25744 -273.294 -131.712 -72.9569 -158.47 -179.947 PRESSAVG: 5804000 3.29677 -20.462 10.8125 -20.462 -13.6184 6.90018 10.8125 6.90014 14.881 GPRESSAVG: 5804000 3.27197 -20.3458 10.5036 -20.958 -13.5484 6.55917 10.7079 6.9241 14.9769 TIMING: 5804000 CPU: 15264.5, 0.00259529/step Wall: 15264.5, 0.00259529/step, 3.02495 hours remaining, 212.042969 MB of memory in use. ENERGY: 5804000 627.1916 1877.0535 1843.4430 90.9390 -212661.0474 17889.5554 0.0000 0.0000 34566.9003 -155765.9646 299.2483 -190332.8649 -155676.5228 299.7965 -222.3200 -191.9940 563890.2975 1.5198 1.5668 LDB: ============= START OF LOAD BALANCING ============== 15268.6 LDB: ============== END OF LOAD BALANCING =============== 15268.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15268.6 LDB: ============= START OF LOAD BALANCING ============== 15268.9 LDB: Largest compute 5797 load 0.024632 is 20.5% of average load 0.120391 LDB: Average compute 0.001352 is 1.1% of average load 0.120391 LDB: TIME 15268.9 LOAD: AVG 0.120391 MAX 0.169426 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 214.098 MB LDB: TIME 15268.9 LOAD: AVG 0.120391 MAX 0.169426 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.227 MB LDB: TIME 15268.9 LOAD: AVG 0.120391 MAX 0.169426 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15268.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15268.9 PRESSURE: 5805000 -166.225 128.879 138.89 128.88 69.1695 255.997 138.89 255.998 65.6241 GPRESSURE: 5805000 -114.627 44.4345 142.574 104.414 94.3827 128.12 79.9784 306.68 88.9804 PRESSAVG: 5805000 -0.293315 2.08619 -1.92394 2.08619 22.7323 -17.1704 -1.92389 -17.1704 -21.008 GPRESSAVG: 5805000 -0.113458 1.66875 -1.69979 1.68331 22.2457 -17.3627 -2.31709 -16.8951 -20.7887 TIMING: 5805000 CPU: 15267.1, 0.00261844/step Wall: 15267.1, 0.00261844/step, 3.05121 hours remaining, 213.066406 MB of memory in use. ENERGY: 5805000 623.5515 1929.1527 1851.6730 108.3000 -212726.2590 18165.8525 0.0000 0.0000 34513.4097 -155534.3196 298.7852 -190047.7293 -155437.7995 299.1346 -10.4770 22.9120 562868.8769 0.4770 0.4478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5805000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5805000 WRITING COORDINATES TO RESTART FILE AT STEP 5805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5806000 -60.0742 -27.9034 100.161 -27.9036 -170.426 180.371 100.162 180.371 47.5312 GPRESSURE: 5806000 -79.851 -25.2707 163.562 28.48 -109.421 188.841 118.572 90.9062 104.24 PRESSAVG: 5806000 -11.5071 19.1537 -0.65077 19.1536 -1.0237 -16.455 -0.650773 -16.455 7.70821 GPRESSAVG: 5806000 -11.9924 19.006 -0.787726 20.0283 -0.659848 -16.0225 -0.0691408 -16.6961 7.72323 TIMING: 5806000 CPU: 15270.7, 0.00364036/step Wall: 15270.7, 0.00364036/step, 4.24102 hours remaining, 213.265625 MB of memory in use. ENERGY: 5806000 647.6091 1849.7985 1853.1856 108.6357 -212784.2346 18103.0473 0.0000 0.0000 34626.3965 -155595.5620 299.7634 -190221.9585 -155493.4524 299.6126 -60.9895 -28.3440 561844.7722 -1.6075 -1.6430 PRESSURE: 5807000 -84.9213 3.50601 -78.3656 3.50646 -163.025 -27.8213 -78.3656 -27.8204 88.9149 GPRESSURE: 5807000 -64.2269 -23.0648 -54.8239 14.3022 -74.6637 15.6337 -126.195 -2.43625 92.6885 PRESSAVG: 5807000 -13.0803 -6.19967 -28.5816 -6.19965 -2.66402 21.7792 -28.5816 21.7792 20.5489 GPRESSAVG: 5807000 -12.8034 -5.90146 -28.6889 -6.66514 -3.02056 21.7128 -28.6339 21.743 20.4735 TIMING: 5807000 CPU: 15273.3, 0.0026165/step Wall: 15273.3, 0.0026165/step, 3.04749 hours remaining, 213.320312 MB of memory in use. ENERGY: 5807000 621.1428 1896.8738 1836.4186 102.7534 -212804.3467 18061.0146 0.0000 0.0000 34584.2353 -155701.9081 299.3984 -190286.1434 -155607.8289 298.9002 -53.0106 -15.4007 562329.4815 1.6015 1.5498 PRESSURE: 5808000 -33.6549 -136.656 -48.8912 -136.654 -141.331 17.377 -48.8928 17.3772 286.836 GPRESSURE: 5808000 -37.2972 -113.64 -59.4759 -167.349 -57.8576 -6.01491 -44.983 33.9498 308.928 PRESSAVG: 5808000 7.08915 -9.30054 -7.70778 -9.30053 16.6435 17.7672 -7.70779 17.7672 -2.83244 GPRESSAVG: 5808000 6.5174 -9.11611 -7.61083 -9.64199 16.9605 17.4149 -7.66851 18.0208 -2.8654 TIMING: 5808000 CPU: 15275.9, 0.0026066/step Wall: 15275.9, 0.0026066/step, 3.03524 hours remaining, 213.335938 MB of memory in use. ENERGY: 5808000 612.1973 1900.4263 1814.2920 102.1256 -212406.3641 18114.1987 0.0000 0.0000 34445.8544 -155417.2698 298.2004 -189863.1242 -155326.1218 299.9275 37.2832 71.2577 561367.7467 6.9667 6.8708 LDB: ============= START OF LOAD BALANCING ============== 15280.1 LDB: ============== END OF LOAD BALANCING =============== 15280.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15280.1 LDB: ============= START OF LOAD BALANCING ============== 15280.3 LDB: Largest compute 5797 load 0.025326 is 21.0% of average load 0.120394 LDB: Average compute 0.001350 is 1.1% of average load 0.120394 LDB: TIME 15280.4 LOAD: AVG 0.120394 MAX 0.16947 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 15280.4 LOAD: AVG 0.120394 MAX 0.16947 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: TIME 15280.4 LOAD: AVG 0.120394 MAX 0.16947 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15280.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15280.4 PRESSURE: 5809000 217.355 -48.0949 130.139 -48.0953 50.8533 -47.365 130.139 -47.3644 261.418 GPRESSURE: 5809000 248.92 -62.2033 73.7794 -76.8502 99.6811 -9.82165 151.071 -47.6771 269.632 PRESSAVG: 5809000 -13.3344 -34.4793 -17.9531 -34.4793 -33.8015 17.6985 -17.9531 17.6985 19.763 GPRESSAVG: 5809000 -12.9052 -34.8042 -17.5511 -34.2145 -34.206 18.2023 -18.223 17.0489 19.7968 TIMING: 5809000 CPU: 15278.6, 0.00262138/step Wall: 15278.6, 0.00262138/step, 3.05173 hours remaining, 211.269531 MB of memory in use. ENERGY: 5809000 626.8816 1873.7106 1855.6004 101.3135 -213241.0599 18266.7845 0.0000 0.0000 34736.0757 -155780.6935 300.7129 -190516.7692 -155679.4308 299.5092 176.5420 206.0780 559473.0814 -9.1243 -9.1048 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5810000 WRITING COORDINATES TO RESTART FILE AT STEP 5810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5810000 30.9706 191.707 160.615 191.708 -83.0069 -69.6435 160.614 -69.6442 2.85184 GPRESSURE: 5810000 25.4628 146.593 93.4246 193.217 5.43922 -132.625 119.3 -18.6565 22.139 PRESSAVG: 5810000 -29.8364 9.85041 -23.5032 9.85043 14.209 -20.9041 -23.5033 -20.9041 11.5701 GPRESSAVG: 5810000 -30.1347 9.94411 -23.7682 9.6858 14.4593 -21.2116 -23.7463 -20.8035 11.4516 TIMING: 5810000 CPU: 15281.2, 0.00262371/step Wall: 15281.2, 0.00262371/step, 3.05371 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5810000 661.2647 1898.7182 1839.1823 101.0869 -213296.8078 18319.6345 0.0000 0.0000 34639.7909 -155837.1304 299.8793 -190476.9213 -155745.6522 299.6935 -16.3948 17.6803 562358.8009 -1.3524 -1.4079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5810000 PRESSURE: 5811000 42.7173 -122.046 41.4203 -122.047 4.98269 5.51031 41.4219 5.51001 53.9899 GPRESSURE: 5811000 92.9551 -97.3901 28.7021 -119.372 9.65012 18.9228 0.051133 -52.8273 88.8131 PRESSAVG: 5811000 -11.0896 -6.3573 0.429687 -6.3573 14.4094 -24.7934 0.429731 -24.7934 8.10448 GPRESSAVG: 5811000 -11.1526 -6.41504 0.708965 -6.61026 14.5293 -25.1496 1.01737 -24.4995 7.90602 TIMING: 5811000 CPU: 15283.8, 0.00260658/step Wall: 15283.8, 0.00260658/step, 3.03305 hours remaining, 211.269531 MB of memory in use. ENERGY: 5811000 636.9138 1901.4735 1846.8068 110.4577 -212892.5532 18188.9960 0.0000 0.0000 34405.9444 -155801.9610 297.8549 -190207.9053 -155708.0935 299.0571 33.8966 63.8061 561797.2984 3.8081 3.7609 PRESSURE: 5812000 294.795 -121.195 -5.28791 -121.194 -169.788 45.9142 -5.28524 45.9133 203.99 GPRESSURE: 5812000 338.028 -128.084 52.0771 -70.6761 -151.363 63.6408 -30.1682 -1.30181 233.428 PRESSAVG: 5812000 29.7267 -6.66794 -20.1509 -6.66793 -28.5154 -6.97271 -20.1509 -6.97272 -6.62209 GPRESSAVG: 5812000 29.8142 -6.58257 -20.9712 -6.62254 -28.6282 -6.84395 -20.1482 -6.85642 -6.53639 TIMING: 5812000 CPU: 15286.4, 0.0026018/step Wall: 15286.4, 0.0026018/step, 3.02676 hours remaining, 211.269531 MB of memory in use. ENERGY: 5812000 650.9427 1917.5492 1848.9126 94.1891 -213127.0491 18268.9735 0.0000 0.0000 34545.3940 -155801.0881 299.0621 -190346.4821 -155710.2758 298.9446 109.6660 140.0311 561688.0696 -1.8036 -1.7834 LDB: ============= START OF LOAD BALANCING ============== 15290.5 LDB: ============== END OF LOAD BALANCING =============== 15290.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15290.5 LDB: ============= START OF LOAD BALANCING ============== 15290.8 LDB: Largest compute 5797 load 0.025235 is 21.0% of average load 0.120379 LDB: Average compute 0.001351 is 1.1% of average load 0.120379 LDB: TIME 15290.8 LOAD: AVG 0.120379 MAX 0.169033 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 15290.8 LOAD: AVG 0.120379 MAX 0.169033 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: TIME 15290.8 LOAD: AVG 0.120379 MAX 0.169033 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: ============== END OF LOAD BALANCING =============== 15290.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15290.8 PRESSURE: 5813000 -134.093 1.65853 213.581 1.65983 -148.007 -134.607 213.582 -134.606 -177.922 GPRESSURE: 5813000 -102.428 -27.8288 267.272 -13.0171 -93.985 -83.3464 193.466 -168.946 -159.189 PRESSAVG: 5813000 2.33284 6.66723 -11.4059 6.66727 -19.6005 -5.36979 -11.4059 -5.36972 25.5765 GPRESSAVG: 5813000 2.3442 6.50532 -11.0826 6.57395 -19.5123 -5.39839 -11.8691 -5.5289 25.3824 TIMING: 5813000 CPU: 15289, 0.00262086/step Wall: 15289, 0.00262086/step, 3.04821 hours remaining, 211.269531 MB of memory in use. ENERGY: 5813000 623.7921 1878.5178 1843.9257 101.4452 -213084.8901 18154.3884 0.0000 0.0000 34558.5466 -155924.2743 299.1760 -190482.8209 -155826.9032 298.3591 -153.3408 -118.5338 561701.2993 2.7696 2.7381 PRESSURE: 5814000 -130.623 -91.2073 82.2933 -91.2065 -20.0313 54.434 82.2928 54.4337 81.7523 GPRESSURE: 5814000 -58.4378 -56.039 70.7001 -108.345 9.30019 -11.7098 84.6849 120.142 85.3975 PRESSAVG: 5814000 -9.4339 -17.1237 -19.178 -17.1237 11.6158 -17.8453 -19.178 -17.8453 -8.42986 GPRESSAVG: 5814000 -9.51066 -17.2418 -19.4551 -17.1169 11.585 -17.6371 -18.8058 -18.0511 -8.42321 TIMING: 5814000 CPU: 15291.6, 0.00260393/step Wall: 15291.6, 0.00260393/step, 3.02779 hours remaining, 211.472656 MB of memory in use. ENERGY: 5814000 606.4657 1856.0575 1842.6566 112.8950 -212787.1093 18000.3937 0.0000 0.0000 34503.2558 -155865.3850 298.6973 -190368.6408 -155773.6426 298.8513 -22.9673 12.0866 562163.4116 -2.0826 -2.1163 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5815000 WRITING COORDINATES TO RESTART FILE AT STEP 5815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5815000 -170.243 162.475 -47.0943 162.475 -179.155 116.249 -47.0947 116.249 -199.538 GPRESSURE: 5815000 -148.949 157.548 -135.609 109 -123.163 206.339 92.5634 79.401 -187.438 PRESSAVG: 5815000 6.09009 3.27942 11.944 3.27945 12.4579 10.3657 11.944 10.3657 -25.78 GPRESSAVG: 5815000 6.06981 3.29052 12.0113 3.02184 12.4941 10.3647 12.2347 10.7698 -26.015 TIMING: 5815000 CPU: 15294.3, 0.00266814/step Wall: 15294.3, 0.00266814/step, 3.10172 hours remaining, 211.472656 MB of memory in use. ENERGY: 5815000 632.3460 1808.8501 1847.9211 121.6730 -213226.1715 18134.6769 0.0000 0.0000 34625.8697 -156054.8346 299.7588 -190680.7043 -155956.6592 298.2146 -182.9784 -153.1832 563965.0478 -2.4107 -2.4837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5815000 PRESSURE: 5816000 77.8512 148.669 -25.146 148.67 174.214 45.3021 -25.1472 45.3026 -141.06 GPRESSURE: 5816000 166.042 166.86 -12.0937 129.276 207.973 35.0229 -20.1789 -13.8173 -146.212 PRESSAVG: 5816000 6.72151 7.60923 -5.0741 7.60922 -20.8607 33.0477 -5.07411 33.0478 24.5578 GPRESSAVG: 5816000 7.20557 7.49206 -4.97873 8.18025 -21.1356 33.0475 -5.37548 32.9596 24.4648 TIMING: 5816000 CPU: 15296.9, 0.00260274/step Wall: 15296.9, 0.00260274/step, 3.02496 hours remaining, 211.472656 MB of memory in use. ENERGY: 5816000 638.9543 1928.2607 1835.1732 102.3136 -213640.1478 18399.8696 0.0000 0.0000 34305.1986 -156430.3777 296.9827 -190735.5763 -156334.1617 298.1298 37.0017 75.9344 561104.9922 3.4729 3.5116 LDB: ============= START OF LOAD BALANCING ============== 15301 LDB: ============== END OF LOAD BALANCING =============== 15301 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15301 LDB: ============= START OF LOAD BALANCING ============== 15301.3 LDB: Largest compute 5797 load 0.025431 is 21.1% of average load 0.120378 LDB: Average compute 0.001357 is 1.1% of average load 0.120378 LDB: TIME 15301.3 LOAD: AVG 0.120378 MAX 0.168581 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 15301.3 LOAD: AVG 0.120378 MAX 0.168581 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.32 MB LDB: TIME 15301.3 LOAD: AVG 0.120378 MAX 0.168581 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15301.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15301.3 PRESSURE: 5817000 -103.49 -3.57969 103.475 -3.57978 -230.999 186.495 103.475 186.495 -298.617 GPRESSURE: 5817000 -33.6984 -12.1583 102.65 -4.58052 -243.546 199.277 116.364 79.7856 -256.925 PRESSAVG: 5817000 30.6641 -10.6236 14.1889 -10.6236 -7.95477 -15.3948 14.1889 -15.3949 -5.11432 GPRESSAVG: 5817000 30.4105 -10.8093 13.9199 -10.9006 -7.845 -15.2453 14.4473 -15.8657 -5.09098 TIMING: 5817000 CPU: 15299.5, 0.00262159/step Wall: 15299.5, 0.00262159/step, 3.04614 hours remaining, 211.527344 MB of memory in use. ENERGY: 5817000 637.1965 1839.3370 1831.9205 94.0247 -213207.8148 17945.1724 0.0000 0.0000 34247.1599 -156613.0036 296.4803 -190860.1636 -156516.6386 296.5468 -211.0352 -178.0564 562108.6273 5.8650 5.8248 PRESSURE: 5818000 -53.0206 152.987 28.4977 152.987 273.961 74.8594 28.4974 74.8586 204.954 GPRESSURE: 5818000 -5.57223 86.2702 21.2871 147.752 284.045 6.44969 -6.93313 120.029 231.359 PRESSAVG: 5818000 23.0579 35.3156 29.3804 35.3156 21.0305 28.0636 29.3804 28.0636 -29.502 GPRESSAVG: 5818000 22.9837 35.3609 29.5594 34.8146 21.0783 27.654 29.1917 28.2361 -29.5864 TIMING: 5818000 CPU: 15302.1, 0.0026074/step Wall: 15302.1, 0.0026074/step, 3.02893 hours remaining, 211.527344 MB of memory in use. ENERGY: 5818000 637.5808 1868.7973 1837.5099 121.6122 -213582.5088 18363.3927 0.0000 0.0000 34554.2003 -156199.4156 299.1384 -190753.6159 -156105.0261 297.4576 141.9648 169.9440 560888.6950 4.8621 4.8252 PRESSURE: 5819000 -98.9323 -18.3862 43.4898 -18.3862 53.9153 -32.6852 43.4891 -32.6858 8.99835 GPRESSURE: 5819000 -142.297 24.4111 122.498 -75.9308 144.141 -70.8988 64.2578 -42.7207 39.854 PRESSAVG: 5819000 -1.01529 26.2859 12.0881 26.2859 20.5889 -15.4136 12.088 -15.4136 -30.8473 GPRESSAVG: 5819000 -0.933368 26.347 12.2448 26.9578 20.6645 -15.4494 11.7315 -15.4538 -30.9586 TIMING: 5819000 CPU: 15304.7, 0.00260502/step Wall: 15304.7, 0.00260502/step, 3.02544 hours remaining, 211.527344 MB of memory in use. ENERGY: 5819000 687.1268 1873.5669 1863.1846 117.0557 -213041.2907 18128.4496 0.0000 0.0000 34189.6713 -156182.2357 295.9826 -190371.9070 -156090.8214 298.2223 -12.0062 13.8996 561151.5374 -3.7579 -3.7425 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5820000 WRITING COORDINATES TO RESTART FILE AT STEP 5820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5820000 -138.644 69.3342 72.7 69.3331 -172.537 -69.7076 72.6997 -69.7072 -30.1803 GPRESSURE: 5820000 -105.66 50.0037 59.2282 113.65 -125.442 -53.3629 -40.887 -100.496 -20.0332 PRESSAVG: 5820000 -23.4442 10.3464 21.9287 10.3464 11.8595 16.0965 21.9287 16.0965 26.8111 GPRESSAVG: 5820000 -23.5113 9.86357 21.6233 10.8268 12.0346 16.295 22.0789 16.3157 26.687 TIMING: 5820000 CPU: 15307.3, 0.00262223/step Wall: 15307.3, 0.00262223/step, 3.04469 hours remaining, 211.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5820000 603.8228 1906.5457 1845.0747 116.9054 -213302.6580 18211.7737 0.0000 0.0000 34594.5484 -156023.9874 299.4877 -190618.5358 -155932.5252 298.3099 -113.7870 -83.7118 562444.3450 5.0754 5.0701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5820000 LDB: ============= START OF LOAD BALANCING ============== 15311.5 LDB: ============== END OF LOAD BALANCING =============== 15311.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15311.5 LDB: ============= START OF LOAD BALANCING ============== 15311.8 LDB: Largest compute 5797 load 0.025030 is 20.8% of average load 0.120371 LDB: Average compute 0.001359 is 1.1% of average load 0.120371 LDB: TIME 15311.8 LOAD: AVG 0.120371 MAX 0.170055 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 15311.8 LOAD: AVG 0.120371 MAX 0.170055 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: TIME 15311.8 LOAD: AVG 0.120371 MAX 0.170055 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: ============== END OF LOAD BALANCING =============== 15311.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15311.8 PRESSURE: 5821000 -16.2538 -102.489 19.1869 -102.489 72.7059 109.988 19.1869 109.989 80.7226 GPRESSURE: 5821000 72.9306 -114.451 96.989 -61.111 41.9654 128.195 49.4135 147.068 122.818 PRESSAVG: 5821000 -16.0889 -10.5931 28.8882 -10.5931 17.5229 -9.92025 28.8882 -9.92031 12.9245 GPRESSAVG: 5821000 -16.1036 -10.4104 29.5347 -10.5669 17.7359 -10.0282 29.167 -9.78354 12.9647 TIMING: 5821000 CPU: 15310, 0.00262414/step Wall: 15310, 0.00262414/step, 3.04619 hours remaining, 210.757812 MB of memory in use. ENERGY: 5821000 637.2959 1894.0950 1858.3084 95.0045 -213044.6013 18259.9324 0.0000 0.0000 34710.6589 -155589.3061 300.4928 -190299.9650 -155498.0504 298.8313 45.7249 79.2382 561672.4907 4.7862 4.8657 PRESSURE: 5822000 206.983 -16.6614 22.7563 -16.6614 86.1367 -156.575 22.7569 -156.576 194.593 GPRESSURE: 5822000 231.727 -56.4268 4.17606 30.3864 126.989 -118.471 -17.609 -156.999 237.377 PRESSAVG: 5822000 42.3343 -4.93994 2.08439 -4.93993 -40.7515 -26.3088 2.08441 -26.3088 17.1403 GPRESSAVG: 5822000 42.4234 -4.40393 1.74726 -5.16505 -40.5222 -26.0789 2.28545 -26.6879 17.1726 TIMING: 5822000 CPU: 15312.6, 0.00261571/step Wall: 15312.6, 0.00261571/step, 3.03567 hours remaining, 210.757812 MB of memory in use. ENERGY: 5822000 623.9805 1929.0613 1860.8449 98.7023 -212720.0135 18286.9606 0.0000 0.0000 34431.0829 -155489.3811 298.0725 -189920.4640 -155399.1818 299.5564 162.5708 198.6977 562634.3766 6.2410 6.3579 PRESSURE: 5823000 -54.4686 -43.9833 -71.7863 -43.9834 -65.1951 -69.6381 -71.7864 -69.6362 111.111 GPRESSURE: 5823000 -37.6886 -80.7225 -68.7693 -27.6387 -33.623 -105.71 -41.0223 -58.1023 158.464 PRESSAVG: 5823000 5.63564 -11.5531 -7.30099 -11.5531 1.21942 6.49634 -7.30101 6.49634 7.55607 GPRESSAVG: 5823000 6.12551 -11.8848 -7.17596 -11.8007 1.02183 6.24112 -7.4198 6.36626 7.28892 TIMING: 5823000 CPU: 15315.2, 0.00260996/step Wall: 15315.2, 0.00260996/step, 3.02828 hours remaining, 210.757812 MB of memory in use. ENERGY: 5823000 628.0006 1865.6456 1830.3827 112.7874 -213125.1551 18331.0259 0.0000 0.0000 34663.9910 -155693.3219 300.0888 -190357.3130 -155599.1317 298.8681 -2.8510 29.0508 562396.9574 4.8037 4.8121 PRESSURE: 5824000 21.3141 103.028 -41.54 103.028 22.8517 33.4077 -41.5411 33.4073 -108.825 GPRESSURE: 5824000 9.84534 78.5287 -76.7319 133.221 54.7082 19.1327 44.7875 28.9481 -38.8984 PRESSAVG: 5824000 -20.5314 7.44025 20.5661 7.44026 42.0293 -23.1658 20.566 -23.1659 -35.953 GPRESSAVG: 5824000 -20.8084 7.56018 20.8376 7.77931 42.2477 -23.488 20.5016 -22.8582 -35.7615 TIMING: 5824000 CPU: 15317.8, 0.00260076/step Wall: 15317.8, 0.00260076/step, 3.01688 hours remaining, 210.757812 MB of memory in use. ENERGY: 5824000 641.1826 1900.8938 1863.8463 113.4704 -212674.7300 18088.1878 0.0000 0.0000 34605.1028 -155462.0463 299.5790 -190067.1491 -155364.0578 299.3396 -21.5529 8.5517 562282.8229 -4.8184 -4.7741 LDB: ============= START OF LOAD BALANCING ============== 15321.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15321.9 LDB: =============== DONE WITH MIGRATION ================ 15321.9 LDB: ============= START OF LOAD BALANCING ============== 15322.2 LDB: Largest compute 5797 load 0.026760 is 22.2% of average load 0.120353 LDB: Average compute 0.001360 is 1.1% of average load 0.120353 LDB: TIME 15322.2 LOAD: AVG 0.120353 MAX 0.166026 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 15322.2 LOAD: AVG 0.120353 MAX 0.166026 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 15322.2 LOAD: AVG 0.120353 MAX 0.166026 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: ============== END OF LOAD BALANCING =============== 15322.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15322.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5825000 WRITING COORDINATES TO RESTART FILE AT STEP 5825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5825000 65.4176 -62.1064 -61.2689 -62.1082 -45.7522 -24.0544 -61.2688 -24.0544 -36.7955 GPRESSURE: 5825000 122.308 -90.9292 -32.7387 7.203 15.5586 -14.6544 -67.8883 22.2967 -48.7274 PRESSAVG: 5825000 -8.61882 19.3379 58.9593 19.3379 10.0558 1.52475 58.9593 1.52474 -2.40889 GPRESSAVG: 5825000 -8.39184 19.1935 58.8347 19.3802 10.2109 2.01273 59.4003 1.66928 -2.68491 TIMING: 5825000 CPU: 15320.7, 0.00286038/step Wall: 15320.7, 0.00286038/step, 3.31725 hours remaining, 211.457031 MB of memory in use. ENERGY: 5825000 670.0219 1847.9900 1829.4392 111.5421 -213485.1637 18528.0541 0.0000 0.0000 34782.0132 -155716.1031 301.1106 -190498.1163 -155608.0436 299.4459 -5.7100 29.7131 562386.9708 -0.3240 -0.2886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5825000 PRESSURE: 5826000 -179.035 -13.6731 -86.347 -13.6742 -286.934 94.8496 -86.346 94.8501 -277.084 GPRESSURE: 5826000 -187.163 3.99981 -27.5713 -88.5273 -245.592 72.3087 -151.78 45.8349 -220.599 PRESSAVG: 5826000 -17.9364 -1.20764 10.2094 -1.20766 5.69101 10.061 10.2095 10.061 4.34515 GPRESSAVG: 5826000 -17.9039 -1.43062 10.2206 -1.47541 5.63456 9.85164 10.0442 9.52986 4.45956 TIMING: 5826000 CPU: 15323.3, 0.00260217/step Wall: 15323.3, 0.00260217/step, 3.01707 hours remaining, 211.457031 MB of memory in use. ENERGY: 5826000 624.1097 1906.4835 1864.2728 98.5665 -212300.6403 17658.5520 0.0000 0.0000 34766.2748 -155382.3812 300.9743 -190148.6560 -155281.2365 300.0006 -247.6845 -217.7851 563527.4789 -2.6334 -2.6033 PRESSURE: 5827000 -131.463 54.5393 5.34571 54.5401 -209.979 -40.725 5.34527 -40.724 -214.859 GPRESSURE: 5827000 -88.0947 56.9297 27.2767 68.8529 -126.654 -31.3631 -25.5044 -37.5713 -234.735 PRESSAVG: 5827000 13.2958 14.0048 13.7449 14.0048 -6.54097 23.7864 13.745 23.7864 -11.538 GPRESSAVG: 5827000 13.2527 14.0886 13.6597 14.0797 -6.34378 23.7044 13.8163 24.2675 -11.5755 TIMING: 5827000 CPU: 15325.9, 0.00260204/step Wall: 15325.9, 0.00260204/step, 3.0162 hours remaining, 211.457031 MB of memory in use. ENERGY: 5827000 657.1594 1841.8286 1837.2411 98.9963 -212547.9054 17722.7126 0.0000 0.0000 34613.0034 -155776.9640 299.6474 -190389.9674 -155676.1536 299.4184 -185.4337 -149.8278 560310.8532 -1.5944 -1.5556 PRESSURE: 5828000 100.868 -9.64455 26.3223 -9.64411 -12.9904 -78.1594 26.3231 -78.1591 39.8617 GPRESSURE: 5828000 179.905 -12.5402 18.8779 16.3004 13.275 -46.5494 -57.9795 -111.593 42.8135 PRESSAVG: 5828000 27.6772 -6.44001 -0.485038 -6.44005 -8.01256 6.19663 -0.484974 6.19664 -6.29772 GPRESSAVG: 5828000 27.7828 -6.55124 -0.29219 -6.5041 -8.27237 6.44543 -0.807201 5.85383 -6.25823 TIMING: 5828000 CPU: 15328.5, 0.00260627/step Wall: 15328.5, 0.00260627/step, 3.02038 hours remaining, 211.457031 MB of memory in use. ENERGY: 5828000 631.1840 1866.8396 1848.2437 109.9286 -212653.1785 18201.6323 0.0000 0.0000 34562.1913 -155433.1590 299.2075 -189995.3503 -155340.9663 299.8251 42.5798 78.6646 562832.5012 4.4556 4.4174 LDB: ============= START OF LOAD BALANCING ============== 15332.6 LDB: ============== END OF LOAD BALANCING =============== 15332.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15332.6 LDB: ============= START OF LOAD BALANCING ============== 15332.9 LDB: Largest compute 5797 load 0.025105 is 20.9% of average load 0.120345 LDB: Average compute 0.001358 is 1.1% of average load 0.120345 LDB: TIME 15332.9 LOAD: AVG 0.120345 MAX 0.170519 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 15332.9 LOAD: AVG 0.120345 MAX 0.170519 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 15332.9 LOAD: AVG 0.120345 MAX 0.170519 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15332.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15332.9 PRESSURE: 5829000 -56.8652 133.092 68.1531 133.092 56.6016 12.3284 68.1536 12.3291 -39.9309 GPRESSURE: 5829000 50.5552 191.72 45.5212 28.894 90.9753 98.439 158.181 30.9967 -87.5741 PRESSAVG: 5829000 5.62947 -10.0122 3.62449 -10.0122 -2.94471 -19.2558 3.62445 -19.2558 11.8628 GPRESSAVG: 5829000 5.42201 -9.79117 3.30108 -9.78212 -2.61669 -19.606 3.77316 -19.1123 11.6545 TIMING: 5829000 CPU: 15331.1, 0.00262265/step Wall: 15331.1, 0.00262265/step, 3.03863 hours remaining, 211.839844 MB of memory in use. ENERGY: 5829000 626.4569 1896.4850 1864.2898 101.7075 -213019.3361 18126.1357 0.0000 0.0000 34579.7923 -155824.4688 299.3599 -190404.2611 -155724.8329 299.7964 -13.3981 17.9855 563860.5468 4.8492 4.8199 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5830000 WRITING COORDINATES TO RESTART FILE AT STEP 5830000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5830000 -103.549 28.2806 -100.671 28.2807 -132.156 136.106 -100.671 136.106 -238.105 GPRESSURE: 5830000 -43.3261 65.508 -35.764 15.1979 -130.77 75.9757 -109.445 81.5242 -201.363 PRESSAVG: 5830000 -3.22314 4.64721 23.3185 4.64725 -5.61528 -35.203 23.3185 -35.203 8.27524 GPRESSAVG: 5830000 -2.93964 4.64106 23.8518 4.89788 -6.10766 -34.9375 23.3311 -35.4492 8.41692 TIMING: 5830000 CPU: 15333.8, 0.00268269/step Wall: 15333.8, 0.00268269/step, 3.10745 hours remaining, 211.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5830000 641.3577 1885.2173 1845.8469 113.4155 -213147.1971 18204.5552 0.0000 0.0000 34721.7756 -155735.0289 300.5891 -190456.8045 -155633.7762 298.9506 -157.9365 -125.1528 564980.9888 -0.1877 -0.2101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5830000 WRITING VELOCITIES TO RESTART FILE AT STEP 5830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5831000 -222.886 -187.564 1.66343 -187.565 52.3296 -43.9822 1.66414 -43.9829 181.751 GPRESSURE: 5831000 -172.782 -248.773 130.401 -222.8 120.841 -66.754 -101.68 35.0407 165.096 PRESSAVG: 5831000 -1.51852 3.44724 13.0491 3.44723 -25.1929 28.848 13.0491 28.848 21.2766 GPRESSAVG: 5831000 -1.55137 3.15891 13.4212 3.45545 -25.1699 28.9981 13.0402 28.9112 21.1979 TIMING: 5831000 CPU: 15336.4, 0.00261211/step Wall: 15336.4, 0.00261211/step, 3.02496 hours remaining, 211.839844 MB of memory in use. ENERGY: 5831000 625.5448 1837.4163 1834.1393 93.8799 -213452.3423 18458.5667 0.0000 0.0000 34681.4624 -155921.3328 300.2401 -190602.7952 -155830.3590 299.2576 3.7314 37.7187 563175.7414 -1.8116 -1.8411 PRESSURE: 5832000 67.217 -61.2305 -178.494 -61.2325 61.2737 30.228 -178.494 30.2287 -150.737 GPRESSURE: 5832000 129.949 -42.9642 -127.829 -82.306 59.6643 29.5738 -138.23 46.8157 -124.904 PRESSAVG: 5832000 20.0319 -12.1828 12.9482 -12.1828 11.6739 37.3264 12.9481 37.3264 -12.9464 GPRESSAVG: 5832000 19.8837 -12.6488 12.4307 -12.2882 11.9083 36.9827 13.4444 37.2205 -13.1277 TIMING: 5832000 CPU: 15339, 0.00260841/step Wall: 15339, 0.00260841/step, 3.01996 hours remaining, 211.839844 MB of memory in use. ENERGY: 5832000 615.2141 1905.5026 1827.1310 106.2379 -212627.6632 18108.1564 0.0000 0.0000 34554.1285 -155511.2927 299.1377 -190065.4212 -155417.7597 299.0042 -7.4154 21.5698 563296.1637 6.2531 6.2214 LDB: ============= START OF LOAD BALANCING ============== 15343.1 LDB: ============== END OF LOAD BALANCING =============== 15343.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15343.1 LDB: ============= START OF LOAD BALANCING ============== 15343.4 LDB: Largest compute 5797 load 0.026519 is 22.0% of average load 0.120350 LDB: Average compute 0.001351 is 1.1% of average load 0.120350 LDB: TIME 15343.4 LOAD: AVG 0.12035 MAX 0.171125 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 15343.4 LOAD: AVG 0.12035 MAX 0.171125 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.082 MB LDB: TIME 15343.4 LOAD: AVG 0.12035 MAX 0.171125 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15343.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15343.4 PRESSURE: 5833000 -102.587 -86.6349 182.751 -86.6353 -50.3248 36.3134 182.751 36.3143 4.04908 GPRESSURE: 5833000 -90.247 -79.1466 220.398 -83.2617 -36.053 68.3381 209.49 31.8389 70.6571 PRESSAVG: 5833000 3.81895 -27.0524 10.4967 -27.0524 -15.0737 -4.76808 10.4967 -4.76804 3.98813 GPRESSAVG: 5833000 3.69222 -26.7303 10.5171 -27.0646 -15.1536 -4.53791 10.3203 -4.89745 4.1892 TIMING: 5833000 CPU: 15341.6, 0.00262077/step Wall: 15341.6, 0.00262077/step, 3.03354 hours remaining, 210.046875 MB of memory in use. ENERGY: 5833000 638.8143 1876.0328 1861.9195 107.6531 -212539.6457 18176.3522 0.0000 0.0000 34488.5285 -155390.3453 298.5698 -189878.8738 -155298.7210 300.1474 -49.6210 -18.5476 563440.7155 -2.4222 -2.4241 PRESSURE: 5834000 -167.308 6.17051 -47.5839 6.16935 -139.024 65.1204 -47.5842 65.1224 58.4774 GPRESSURE: 5834000 -137.272 113.531 -18.5208 -35.6578 -124.303 8.48097 -78.4932 53.4462 128.398 PRESSAVG: 5834000 -59.7886 -11.6768 22.8722 -11.6768 4.6411 -3.52262 22.8722 -3.52261 47.2528 GPRESSAVG: 5834000 -59.5256 -11.5051 22.9521 -11.6328 4.66462 -3.15231 22.9105 -3.20567 47.163 TIMING: 5834000 CPU: 15344.2, 0.00260128/step Wall: 15344.2, 0.00260128/step, 3.01026 hours remaining, 210.046875 MB of memory in use. ENERGY: 5834000 625.0615 1910.3835 1843.9329 102.0573 -213106.9607 18172.6652 0.0000 0.0000 34498.9129 -155953.9474 298.6597 -190452.8604 -155855.0086 299.7119 -82.6184 -44.3925 562059.3587 -2.6316 -2.5660 PRESSURE: 5835000 295.803 116.688 52.8392 116.687 207.15 92.6571 52.8392 92.6566 -35.0894 GPRESSURE: 5835000 333.207 157.327 53.5046 143.823 203.555 72.4129 11.1154 92.6503 30.795 PRESSAVG: 5835000 -11.9686 -11.2036 0.786706 -11.2037 22.2453 -33.2459 0.786693 -33.246 -27.2092 GPRESSAVG: 5835000 -12.4155 -11.3833 0.241859 -11.2493 22.222 -33.5686 0.547931 -33.4577 -26.9427 TIMING: 5835000 CPU: 15346.8, 0.00259862/step Wall: 15346.8, 0.00259862/step, 3.00645 hours remaining, 210.046875 MB of memory in use. ENERGY: 5835000 638.8126 1836.1820 1873.9432 116.0516 -213611.2138 18527.9465 0.0000 0.0000 34706.4808 -155911.7970 300.4567 -190618.2778 -155825.3513 298.6010 155.9545 189.1858 560620.4492 -5.6442 -5.7121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5835000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5835000 WRITING COORDINATES TO RESTART FILE AT STEP 5835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5836000 -124.501 4.41744 -29.4154 4.41734 104.76 174.952 -29.4155 174.952 121.785 GPRESSURE: 5836000 -57.8237 35.924 -51.7582 18.843 52.9149 149.843 -25.1969 212.695 211.25 PRESSAVG: 5836000 -14.5081 -21.3518 29.6043 -21.3518 18.1174 16.4292 29.6043 16.4292 12.5933 GPRESSAVG: 5836000 -14.1503 -21.384 30.561 -21.2728 18.1826 15.731 28.9914 17.2866 12.3295 TIMING: 5836000 CPU: 15349.4, 0.00262691/step Wall: 15349.4, 0.00262691/step, 3.03846 hours remaining, 210.046875 MB of memory in use. ENERGY: 5836000 623.7309 1876.5666 1853.8065 114.0705 -213407.9236 18238.1818 0.0000 0.0000 34333.4468 -156368.1204 297.2273 -190701.5672 -156273.8554 298.0140 34.0150 68.7803 560852.0102 5.4009 5.4539 LDB: ============= START OF LOAD BALANCING ============== 15353.6 LDB: ============== END OF LOAD BALANCING =============== 15353.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15353.6 LDB: ============= START OF LOAD BALANCING ============== 15353.9 LDB: Largest compute 5798 load 0.024431 is 20.3% of average load 0.120379 LDB: Average compute 0.001353 is 1.1% of average load 0.120379 LDB: TIME 15353.9 LOAD: AVG 0.120379 MAX 0.168159 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.129 MB LDB: TIME 15353.9 LOAD: AVG 0.120379 MAX 0.168159 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.148 MB LDB: TIME 15353.9 LOAD: AVG 0.120379 MAX 0.168159 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.148 MB LDB: ============== END OF LOAD BALANCING =============== 15353.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15353.9 PRESSURE: 5837000 9.8603 64.6425 -4.33666 64.6425 65.234 -54.205 -4.33676 -54.2044 215.537 GPRESSURE: 5837000 68.5961 102.992 11.556 59.3155 160.99 -12.279 18.653 -113.289 146.419 PRESSAVG: 5837000 20.8558 20.0485 -11.9814 20.0485 12.1177 17.304 -11.9814 17.3041 -13.7735 GPRESSAVG: 5837000 20.6405 20.1866 -12.1048 19.9835 12.2212 17.9553 -11.7612 16.498 -13.6792 TIMING: 5837000 CPU: 15352.1, 0.00262235/step Wall: 15352.1, 0.00262235/step, 3.03246 hours remaining, 211.066406 MB of memory in use. ENERGY: 5837000 653.9526 1907.6447 1854.2386 100.0499 -213609.6400 18559.9368 0.0000 0.0000 34689.7715 -155844.0459 300.3120 -190533.8173 -155754.6349 298.1635 96.8772 125.3349 562352.8664 6.4000 6.3942 PRESSURE: 5838000 49.7754 -38.0125 118.098 -38.0117 49.7017 -22.6645 118.098 -22.6648 -84.9479 GPRESSURE: 5838000 95.4586 -84.7612 87.1418 23.3918 43.5578 -13.6415 178.149 -42.2935 -13.9698 PRESSAVG: 5838000 38.493 16.3214 -4.07459 16.3214 -12.6903 -12.3483 -4.07463 -12.3483 -5.67218 GPRESSAVG: 5838000 38.5853 16.586 -4.15355 15.5873 -12.7581 -12.1837 -3.99248 -12.2715 -5.60295 TIMING: 5838000 CPU: 15354.7, 0.00261192/step Wall: 15354.7, 0.00261192/step, 3.01966 hours remaining, 211.265625 MB of memory in use. ENERGY: 5838000 650.7611 1916.2915 1883.2398 102.7260 -213309.7585 18417.8381 0.0000 0.0000 34420.2408 -155918.6611 297.9787 -190338.9019 -155826.4605 298.9582 4.8431 41.6822 562219.5669 6.7102 6.7414 PRESSURE: 5839000 -2.06425 -46.7026 -3.87517 -46.704 18.9021 85.2758 -3.87525 85.2754 89.9279 GPRESSURE: 5839000 61.2102 -19.6997 1.25413 9.16715 15.0755 59.0773 48.587 76.5163 134.711 PRESSAVG: 5839000 41.5336 -36.347 9.44698 -36.3469 -24.6531 1.62085 9.44695 1.62079 -19.0796 GPRESSAVG: 5839000 41.1879 -36.8503 9.73706 -35.9224 -24.5505 1.48123 9.3781 1.03591 -18.9364 TIMING: 5839000 CPU: 15357.3, 0.00260515/step Wall: 15357.3, 0.00260515/step, 3.01112 hours remaining, 211.265625 MB of memory in use. ENERGY: 5839000 631.8814 1885.0320 1885.7636 109.7635 -213518.6507 18487.9513 0.0000 0.0000 34646.0569 -155872.2020 299.9336 -190518.2589 -155777.0203 298.9860 35.5886 70.3322 562165.5088 -0.7330 -0.7663 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5840000 WRITING COORDINATES TO RESTART FILE AT STEP 5840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5840000 -215.417 84.8951 161.4 84.8938 -8.16434 260.149 161.399 260.148 -494.045 GPRESSURE: 5840000 -155.756 119.263 180.432 -0.35604 28.3455 328.933 225.643 183.189 -498.718 PRESSAVG: 5840000 -25.1988 39.9242 -21.0284 39.9242 47.8239 6.24203 -21.0284 6.24201 -2.77923 GPRESSAVG: 5840000 -24.7358 40.5151 -20.924 39.9571 47.6938 6.27542 -21.0942 7.11329 -3.00193 TIMING: 5840000 CPU: 15359.9, 0.00262509/step Wall: 15359.9, 0.00262509/step, 3.03344 hours remaining, 211.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5840000 645.3837 1875.5890 1870.2806 99.9088 -212478.2415 17790.2992 0.0000 0.0000 34520.4080 -155676.3721 298.8458 -190196.7802 -155578.2422 299.3933 -239.2089 -208.7094 561765.1057 6.6153 6.6520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5840000 LDB: ============= START OF LOAD BALANCING ============== 15364.1 LDB: ============== END OF LOAD BALANCING =============== 15364.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15364.1 LDB: ============= START OF LOAD BALANCING ============== 15364.3 LDB: Largest compute 5798 load 0.023768 is 19.7% of average load 0.120373 LDB: Average compute 0.001357 is 1.1% of average load 0.120373 LDB: TIME 15364.3 LOAD: AVG 0.120373 MAX 0.168323 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.742 MB LDB: TIME 15364.3 LOAD: AVG 0.120373 MAX 0.168323 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 15364.3 LOAD: AVG 0.120373 MAX 0.168323 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 15364.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15364.3 PRESSURE: 5841000 9.85238 85.3402 -1.53195 85.3404 237.068 30.804 -1.53169 30.803 170.299 GPRESSURE: 5841000 56.0654 65.0088 4.42821 48.4181 252.423 71.2322 -39.3213 2.1319 213.125 PRESSAVG: 5841000 0.637053 -0.473669 -23.8321 -0.473659 10.5904 15.2644 -23.8321 15.2644 0.986166 GPRESSAVG: 5841000 0.624394 -0.710825 -24.8132 -0.101844 10.74 14.9636 -23.2418 14.9977 0.838805 TIMING: 5841000 CPU: 15362.5, 0.00262917/step Wall: 15362.5, 0.00262917/step, 3.03742 hours remaining, 212.355469 MB of memory in use. ENERGY: 5841000 682.5289 1882.8563 1844.3567 112.4619 -213317.7660 18445.7519 0.0000 0.0000 34744.0671 -155605.7434 300.7821 -190349.8104 -155507.7103 299.5318 139.0731 173.8711 559956.1412 4.0712 4.0677 PRESSURE: 5842000 82.5311 90.3823 -90.1302 90.3808 -35.2394 -0.30232 -90.1301 -0.301562 144.382 GPRESSURE: 5842000 96.2477 59.7593 -119.371 119.12 -11.7245 -44.7048 -81.3618 49.2254 215.263 PRESSAVG: 5842000 37.2258 -33.872 -27.6708 -33.872 -2.91637 18.3184 -27.6708 18.3184 -49.9034 GPRESSAVG: 5842000 37.1701 -33.8197 -26.7786 -34.1098 -2.75719 18.3484 -28.0487 18.0681 -50.074 TIMING: 5842000 CPU: 15365.1, 0.00260355/step Wall: 15365.1, 0.00260355/step, 3.0071 hours remaining, 212.355469 MB of memory in use. ENERGY: 5842000 657.7883 1881.7864 1817.5117 112.0361 -212958.5559 18266.6276 0.0000 0.0000 34824.8720 -155397.9338 301.4816 -190222.8058 -155312.3303 299.8330 63.8914 99.9287 562495.7607 -5.1980 -5.2204 PRESSURE: 5843000 -41.0178 -40.9181 25.0529 -40.9185 -76.7471 90.2552 25.052 90.2541 0.104647 GPRESSURE: 5843000 -25.9034 -3.4905 81.9614 -51.4784 2.93742 75.6693 18.6494 68.9855 1.58542 PRESSAVG: 5843000 -21.7177 2.73094 22.7379 2.73098 30.9881 -5.14331 22.738 -5.14331 4.04937 GPRESSAVG: 5843000 -21.6629 2.86878 22.4662 2.58449 30.6452 -5.58416 23.0492 -4.57118 4.34144 TIMING: 5843000 CPU: 15367.7, 0.00260516/step Wall: 15367.7, 0.00260516/step, 3.00824 hours remaining, 212.355469 MB of memory in use. ENERGY: 5843000 656.3947 1919.4705 1842.2519 93.7714 -212594.6656 17927.6453 0.0000 0.0000 34669.3029 -155485.8289 300.1348 -190155.1318 -155385.1552 299.8186 -39.2201 -7.1269 561052.9328 4.4399 4.4412 PRESSURE: 5844000 41.926 233.451 -121.602 233.452 312.847 43.5791 -121.602 43.5788 -262.645 GPRESSURE: 5844000 51.3188 209.338 -76.6106 219.016 348.831 150.973 -211.259 -2.83236 -210.063 PRESSAVG: 5844000 -14.659 4.91017 -8.08063 4.91015 -3.44136 -18.3977 -8.08061 -18.3977 13.3193 GPRESSAVG: 5844000 -14.65 5.03186 -7.77842 4.91897 -3.4414 -17.9913 -8.46408 -18.9188 13.2016 TIMING: 5844000 CPU: 15370.3, 0.00260758/step Wall: 15370.3, 0.00260758/step, 3.01031 hours remaining, 212.355469 MB of memory in use. ENERGY: 5844000 637.3425 1877.8794 1865.3355 109.4986 -212521.9118 18204.0874 0.0000 0.0000 34645.4683 -155182.3001 299.9285 -189827.7684 -155089.0698 301.1312 30.7094 63.3622 562952.1308 -1.5937 -1.6299 LDB: ============= START OF LOAD BALANCING ============== 15374.5 LDB: ============== END OF LOAD BALANCING =============== 15374.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15374.5 LDB: ============= START OF LOAD BALANCING ============== 15374.8 LDB: Largest compute 5798 load 0.024540 is 20.4% of average load 0.120297 LDB: Average compute 0.001356 is 1.1% of average load 0.120297 LDB: TIME 15374.8 LOAD: AVG 0.120297 MAX 0.170259 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 15374.8 LOAD: AVG 0.120297 MAX 0.170259 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 15374.8 LOAD: AVG 0.120297 MAX 0.170259 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15374.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15374.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5845000 WRITING COORDINATES TO RESTART FILE AT STEP 5845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5845000 135.254 116.747 91.4374 116.746 -256.651 -54.4889 91.4371 -54.4898 63.5898 GPRESSURE: 5845000 120.504 129.095 -25.2139 130.76 -188.42 -26.6104 204.866 -139.616 109.91 PRESSAVG: 5845000 7.54809 -3.6154 -28.9626 -3.61543 17.5307 -4.37439 -28.9626 -4.3744 -13.0575 GPRESSAVG: 5845000 7.84017 -3.69011 -29.4016 -3.83668 17.4642 -4.67517 -28.621 -4.3196 -13.2139 TIMING: 5845000 CPU: 15373.1, 0.0027342/step Wall: 15373.1, 0.0027342/step, 3.15573 hours remaining, 211.324219 MB of memory in use. ENERGY: 5845000 659.3183 1883.6514 1846.2486 100.5154 -212720.5140 18128.5547 0.0000 0.0000 34641.7229 -155460.5027 299.8961 -190102.2256 -155365.3402 300.5810 -19.2692 13.9979 562024.1377 4.0071 4.0302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5845000 WRITING VELOCITIES TO RESTART FILE AT STEP 5845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5846000 -48.3918 -123.665 128.101 -123.666 22.0988 -149.291 128.102 -149.292 24.3895 GPRESSURE: 5846000 48.5152 -82.1804 133.736 -162.809 88.4752 -19.2847 110.885 -125.463 -43.6514 PRESSAVG: 5846000 24.9937 0.0374277 28.6174 0.0374241 -10.2821 -12.2589 28.6174 -12.2588 -11.8227 GPRESSAVG: 5846000 25.1572 0.119183 29.2081 0.0712896 -10.2374 -11.9241 28.5277 -11.7498 -12.0169 TIMING: 5846000 CPU: 15375.7, 0.00261432/step Wall: 15375.7, 0.00261432/step, 3.01664 hours remaining, 211.582031 MB of memory in use. ENERGY: 5846000 627.5421 1839.1129 1874.2034 109.7947 -212940.2686 18251.0903 0.0000 0.0000 34548.6451 -155689.8802 299.0903 -190238.5252 -155595.8716 299.7230 -0.6345 31.1130 561824.6796 0.9630 0.9676 PRESSURE: 5847000 -61.9989 89.7602 46.6539 89.7604 -152.323 105.636 46.6546 105.635 197.538 GPRESSURE: 5847000 -42.7348 82.7469 9.62235 235.496 -123.106 121.631 104.67 174.379 237.46 PRESSAVG: 5847000 -28.7531 -9.09533 2.46923 -9.09535 35.4695 1.53139 2.46924 1.53138 1.90448 GPRESSAVG: 5847000 -28.8441 -8.70723 2.34859 -9.05854 35.6091 1.66417 2.35865 1.22559 2.01258 TIMING: 5847000 CPU: 15378.3, 0.00260536/step Wall: 15378.3, 0.00260536/step, 3.00558 hours remaining, 211.582031 MB of memory in use. ENERGY: 5847000 623.4795 1922.9018 1827.0194 119.6121 -213110.6698 18058.6024 0.0000 0.0000 34822.0851 -155736.9695 301.4575 -190559.0546 -155637.3884 299.5505 -5.5949 23.8730 560275.0788 2.8736 2.9259 PRESSURE: 5848000 10.8593 59.8232 -93.0331 59.8224 -28.1128 -171.678 -93.0336 -171.678 -148.087 GPRESSURE: 5848000 16.6415 -5.28483 -80.6042 121.848 0.535963 -161.208 -128.923 -133.394 -77.881 PRESSAVG: 5848000 -7.59967 23.9297 -7.82071 23.9297 5.09508 16.1886 -7.82071 16.1886 -11.3852 GPRESSAVG: 5848000 -7.79568 23.7687 -7.50596 23.5585 5.02907 16.5796 -7.65451 16.0568 -11.163 TIMING: 5848000 CPU: 15380.9, 0.00260006/step Wall: 15380.9, 0.00260006/step, 2.99874 hours remaining, 211.582031 MB of memory in use. ENERGY: 5848000 634.5020 1948.1752 1863.4032 94.7423 -212754.2446 18070.0123 0.0000 0.0000 34389.9030 -155753.5068 297.7160 -190143.4097 -155663.1086 299.3983 -55.1134 -20.2345 563283.5893 -4.6299 -4.6432 LDB: ============= START OF LOAD BALANCING ============== 15385 LDB: ============== END OF LOAD BALANCING =============== 15385 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15385 LDB: ============= START OF LOAD BALANCING ============== 15385.3 LDB: Largest compute 5798 load 0.023741 is 19.7% of average load 0.120363 LDB: Average compute 0.001348 is 1.1% of average load 0.120363 LDB: TIME 15385.3 LOAD: AVG 0.120363 MAX 0.169323 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.191 MB LDB: TIME 15385.3 LOAD: AVG 0.120363 MAX 0.169323 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 15385.3 LOAD: AVG 0.120363 MAX 0.169323 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15385.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15385.3 PRESSURE: 5849000 133.813 -165.08 -37.506 -165.078 -122.294 -27.5845 -37.5061 -27.5844 -156.424 GPRESSURE: 5849000 105.503 -120.988 -80.4107 -123.571 -32.8771 -80.3876 16.8914 -2.21787 -120.067 PRESSAVG: 5849000 -1.31074 16.5451 -14.5501 16.5451 -2.86951 11.9448 -14.5501 11.9448 6.17391 GPRESSAVG: 5849000 -1.08016 16.6043 -14.6982 16.8816 -3.04253 11.7047 -14.4797 12.2927 6.36639 TIMING: 5849000 CPU: 15383.5, 0.00260883/step Wall: 15383.5, 0.00260883/step, 3.00813 hours remaining, 210.816406 MB of memory in use. ENERGY: 5849000 639.4478 1916.4964 1882.8685 96.4435 -213129.3476 18093.2582 0.0000 0.0000 34764.6973 -155736.1359 300.9607 -190500.8332 -155649.1181 299.4866 -48.3015 -15.8137 560887.5817 0.6646 0.7479 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5850000 WRITING COORDINATES TO RESTART FILE AT STEP 5850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5850000 -35.6284 -39.9695 -173.474 -39.9704 94.7473 61.8711 -173.474 61.8699 52.0277 GPRESSURE: 5850000 -33.9668 38.0752 -154.312 -89.1388 88.2788 -20.8522 -169.536 26.2677 158.799 PRESSAVG: 5850000 -31.9453 28.7377 10.3741 28.7377 19.1945 13.824 10.3741 13.824 19.2937 GPRESSAVG: 5850000 -31.7123 28.7449 10.3241 28.5576 19.1022 13.5576 9.87461 13.6278 19.1376 TIMING: 5850000 CPU: 15386.1, 0.00262136/step Wall: 15386.1, 0.00262136/step, 3.02184 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5850000 654.1954 1946.4847 1855.1621 98.9045 -213516.9519 18294.3351 0.0000 0.0000 34486.6826 -156181.1875 298.5539 -190667.8701 -156085.0311 298.7537 37.0489 71.0368 561520.4392 2.1810 2.1758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5850000 PRESSURE: 5851000 -69.5535 -42.3594 33.7719 -42.3601 -131.547 -80.7517 33.7723 -80.7511 -123.987 GPRESSURE: 5851000 -43.1232 -109.7 49.3512 -13.8352 -126.6 -55.8566 65.1956 -128.963 -59.9361 PRESSAVG: 5851000 12.4847 29.0571 28.9235 29.0571 -11.327 -3.27023 28.9235 -3.27027 14.9428 GPRESSAVG: 5851000 12.715 29.1288 28.8245 28.9033 -11.6971 -3.14475 29.1993 -3.34156 15.4261 TIMING: 5851000 CPU: 15388.7, 0.00261088/step Wall: 15388.7, 0.00261088/step, 3.00904 hours remaining, 210.816406 MB of memory in use. ENERGY: 5851000 663.6689 1846.2177 1832.2160 99.6385 -213300.8042 18078.1035 0.0000 0.0000 34523.2756 -156257.6839 298.8706 -190780.9595 -156157.0822 297.5944 -108.3625 -76.5532 560387.5562 5.3668 5.4813 PRESSURE: 5852000 16.9815 108.566 -37.4406 108.566 4.96228 38.5602 -37.4396 38.5596 -226.844 GPRESSURE: 5852000 44.8936 42.0308 7.80079 81.9174 29.0635 -26.6144 -45.5261 27.8573 -179.344 PRESSAVG: 5852000 3.8011 3.83661 21.1357 3.83659 20.0663 -15.8775 21.1357 -15.8775 -6.5176 GPRESSAVG: 5852000 3.70872 4.41245 21.3398 3.58198 20.6307 -15.8031 20.6728 -15.836 -6.94224 TIMING: 5852000 CPU: 15391.4, 0.00261242/step Wall: 15391.4, 0.00261242/step, 3.01009 hours remaining, 210.816406 MB of memory in use. ENERGY: 5852000 644.5740 1821.3266 1845.9995 100.1648 -213512.5502 18525.8209 0.0000 0.0000 34184.1987 -156390.4658 295.9352 -190574.6645 -156295.7900 297.7350 -68.3000 -35.1289 562835.3539 5.7833 5.7991 LDB: ============= START OF LOAD BALANCING ============== 15395.5 LDB: ============== END OF LOAD BALANCING =============== 15395.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15395.5 LDB: ============= START OF LOAD BALANCING ============== 15395.8 LDB: Largest compute 5798 load 0.024803 is 20.6% of average load 0.120309 LDB: Average compute 0.001357 is 1.1% of average load 0.120309 LDB: TIME 15395.8 LOAD: AVG 0.120309 MAX 0.168703 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 15395.8 LOAD: AVG 0.120309 MAX 0.168703 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 15395.8 LOAD: AVG 0.120309 MAX 0.168703 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: ============== END OF LOAD BALANCING =============== 15395.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15395.8 PRESSURE: 5853000 -39.179 140.671 82.9625 140.671 -98.6174 123.113 82.9622 123.112 384.663 GPRESSURE: 5853000 19.7208 98.7913 171.078 154.347 -67.6886 195.509 14.2868 111.272 398.861 PRESSAVG: 5853000 -29.6492 19.5785 12.5995 19.5786 17.164 4.37415 12.5994 4.37413 -4.12964 GPRESSAVG: 5853000 -29.7719 19.2039 12.4193 19.97 16.9373 4.25353 12.739 4.63004 -4.03125 TIMING: 5853000 CPU: 15394, 0.00262186/step Wall: 15394, 0.00262186/step, 3.02024 hours remaining, 210.617188 MB of memory in use. ENERGY: 5853000 665.0339 1846.2257 1841.4751 102.2973 -213769.1105 18497.9612 0.0000 0.0000 34405.7066 -156410.4107 297.8528 -190816.1173 -156321.5569 298.0942 82.2888 116.9646 560879.3784 -5.5383 -5.6219 PRESSURE: 5854000 -185.332 21.2927 -104.048 21.2922 -135.646 32.9931 -104.048 32.9925 -111.228 GPRESSURE: 5854000 -188.787 -27.2838 -134.263 81.4817 -48.4728 66.5042 -21.225 108.53 -99.3721 PRESSAVG: 5854000 -37.0405 21.7592 34.9356 21.7592 9.77839 7.18432 34.9356 7.18427 34.3204 GPRESSAVG: 5854000 -36.836 21.3262 35.203 21.6482 9.96397 7.37227 34.7551 7.15979 34.1191 TIMING: 5854000 CPU: 15396.6, 0.00260644/step Wall: 15396.6, 0.00260644/step, 3.00175 hours remaining, 210.617188 MB of memory in use. ENERGY: 5854000 687.9661 1853.1777 1844.4386 102.4726 -213065.7474 18060.5021 0.0000 0.0000 34401.4549 -156115.7353 297.8160 -190517.1902 -156023.0905 297.4936 -144.0687 -112.2107 562159.8744 2.3528 2.4157 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5855000 WRITING COORDINATES TO RESTART FILE AT STEP 5855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5855000 -131.374 -32.8537 -67.4624 -32.8533 -48.4463 -206.952 -67.4626 -206.952 145.199 GPRESSURE: 5855000 -85.0538 -87.2496 -132.557 -48.803 -44.8323 -132.737 -84.9278 -243.596 200.62 PRESSAVG: 5855000 29.2809 -3.29593 -2.44775 -3.2959 -62.608 27.1393 -2.44771 27.1393 35.4041 GPRESSAVG: 5855000 29.5549 -3.15881 -2.56825 -3.50813 -62.7734 27.0222 -2.4403 27.1581 35.5769 TIMING: 5855000 CPU: 15399.2, 0.00262095/step Wall: 15399.2, 0.00262095/step, 3.01773 hours remaining, 210.617188 MB of memory in use. ENERGY: 5855000 602.8666 1917.8818 1842.5634 101.5477 -213138.2956 18352.8828 0.0000 0.0000 34487.5871 -155832.9662 298.5617 -190320.5533 -155745.2854 298.4119 -11.5401 23.5780 562146.7521 0.6923 0.7861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5855000 PRESSURE: 5856000 22.4756 -57.8755 81.3097 -57.8759 -30.819 94.8524 81.3109 94.8534 -63.1227 GPRESSURE: 5856000 45.1091 -48.2791 37.4727 -56.0699 -63.6952 75.2356 75.7726 97.1058 43.9174 PRESSAVG: 5856000 25.8248 33.6303 25.4079 33.6303 -41.8115 10.3364 25.4079 10.3363 38.0343 GPRESSAVG: 5856000 25.7196 33.805 25.683 33.5149 -41.7179 10.048 25.3977 10.8604 38.2019 TIMING: 5856000 CPU: 15401.8, 0.00260478/step Wall: 15401.8, 0.00260478/step, 2.9984 hours remaining, 210.617188 MB of memory in use. ENERGY: 5856000 648.9802 1885.9454 1876.7425 119.6702 -212804.3764 18164.6865 0.0000 0.0000 34463.5477 -155644.8041 298.3536 -190108.3517 -155556.9952 298.7478 -23.8220 8.4438 560957.3266 7.3492 7.4012 LDB: ============= START OF LOAD BALANCING ============== 15406 LDB: ============== END OF LOAD BALANCING =============== 15406 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15406 LDB: ============= START OF LOAD BALANCING ============== 15406.2 LDB: Largest compute 5798 load 0.025343 is 21.1% of average load 0.120254 LDB: Average compute 0.001348 is 1.1% of average load 0.120254 LDB: TIME 15406.2 LOAD: AVG 0.120254 MAX 0.171074 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.156 MB LDB: TIME 15406.2 LOAD: AVG 0.120254 MAX 0.171074 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: TIME 15406.2 LOAD: AVG 0.120254 MAX 0.171074 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: ============== END OF LOAD BALANCING =============== 15406.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15406.2 PRESSURE: 5857000 -81.4246 -26.4515 -256.848 -26.4502 -90.7664 -10.3848 -256.847 -10.3841 -87.9406 GPRESSURE: 5857000 -34.0129 24.0106 -214.566 -84.9688 -125.021 -38.1352 -257.087 -42.1443 2.90833 PRESSAVG: 5857000 -22.8731 -9.28779 33.916 -9.28775 21.0305 12.0322 33.916 12.0322 -1.78294 GPRESSAVG: 5857000 -22.9332 -9.23651 33.9911 -9.05858 20.9697 11.9905 34.3016 11.9901 -1.64507 TIMING: 5857000 CPU: 15404.4, 0.00262365/step Wall: 15404.4, 0.00262365/step, 3.01939 hours remaining, 211.449219 MB of memory in use. ENERGY: 5857000 619.8814 1878.2028 1830.7765 114.1176 -212466.1370 17966.8444 0.0000 0.0000 34637.7148 -155418.5995 299.8614 -190056.3144 -155315.5690 299.4306 -86.7105 -52.0419 562710.5304 -1.2085 -1.2028 PRESSURE: 5858000 51.6625 60.666 3.7646 60.665 395.925 -27.1383 3.76424 -27.1371 258.477 GPRESSURE: 5858000 113.968 106.334 81.9664 18.2749 351.692 -181.978 -12.1861 61.4619 322.867 PRESSAVG: 5858000 -11.5704 -18.9356 -16.0006 -18.9356 15.8931 -10.5907 -16.0006 -10.5906 0.640191 GPRESSAVG: 5858000 -11.6625 -18.7089 -15.9311 -19.1953 15.9403 -10.4838 -16.0083 -10.3734 0.638515 TIMING: 5858000 CPU: 15407, 0.00260977/step Wall: 15407, 0.00260977/step, 3.00269 hours remaining, 211.652344 MB of memory in use. ENERGY: 5858000 645.8975 1816.4721 1843.9477 103.3192 -212665.2115 18385.8659 0.0000 0.0000 34629.7939 -155239.9152 299.7928 -189869.7091 -155153.5418 300.1077 235.3551 262.8422 561158.2907 1.6543 1.6388 PRESSURE: 5859000 113.507 -144.025 -56.3265 -144.025 114.045 -2.42809 -56.326 -2.42775 187.369 GPRESSURE: 5859000 81.1794 -179.156 -48.0387 -120.195 142.428 31.0298 -37.3347 -54.2531 279.508 PRESSAVG: 5859000 27.3268 11.4751 21.5116 11.4751 -1.59629 2.16752 21.5116 2.16757 -4.8913 GPRESSAVG: 5859000 27.2731 11.6702 21.4676 11.4227 -1.52528 1.9405 21.4411 1.88903 -5.01338 TIMING: 5859000 CPU: 15409.6, 0.002603/step Wall: 15409.6, 0.002603/step, 2.99417 hours remaining, 211.652344 MB of memory in use. ENERGY: 5859000 633.9374 1841.0027 1847.0970 109.7064 -212855.0377 18395.8701 0.0000 0.0000 34628.5798 -155398.8442 299.7823 -190027.4241 -155303.3922 300.0453 138.3070 167.7049 562460.9896 6.9464 6.9115 PRESSURE: 5860000 74.2156 35.0822 27.4394 35.0824 24.8268 -165.155 27.4397 -165.155 -105.911 GPRESSURE: 5860000 103.196 44.5378 20.4729 21.5748 62.9548 -200.416 64.4212 -75.7873 -81.6321 PRESSAVG: 5860000 21.6974 -4.63593 -9.46796 -4.63588 11.3679 29.0707 -9.46798 29.0707 -29.5781 GPRESSAVG: 5860000 21.4848 -5.01485 -9.41396 -4.10194 11.4705 28.679 -9.67891 29.3507 -29.5026 TIMING: 5860000 CPU: 15412.3, 0.00260725/step Wall: 15412.3, 0.00260725/step, 2.99833 hours remaining, 211.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5860000 628.6284 1949.3153 1855.9965 103.5322 -212439.9272 17936.0281 0.0000 0.0000 34505.4044 -155461.0222 298.7159 -189966.4267 -155367.2099 300.2394 -2.2895 28.1728 562288.3563 1.1624 1.1509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5860000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5860000 WRITING COORDINATES TO RESTART FILE AT STEP 5860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15416.5 LDB: ============== END OF LOAD BALANCING =============== 15416.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15416.5 LDB: ============= START OF LOAD BALANCING ============== 15416.8 LDB: Largest compute 5798 load 0.026324 is 21.9% of average load 0.120395 LDB: Average compute 0.001349 is 1.1% of average load 0.120395 LDB: TIME 15416.8 LOAD: AVG 0.120395 MAX 0.169 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 15416.8 LOAD: AVG 0.120395 MAX 0.169 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 15416.8 LOAD: AVG 0.120395 MAX 0.169 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: ============== END OF LOAD BALANCING =============== 15416.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15416.8 PRESSURE: 5861000 -85.3538 -101.673 57.8677 -101.674 -93.5218 83.7732 57.8664 83.7749 80.0875 GPRESSURE: 5861000 -31.052 -116.69 11.758 -105.834 -51.879 40.9819 108.499 139.611 91.3219 PRESSAVG: 5861000 25.3697 27.2295 -9.38546 27.2296 6.89903 -6.79609 -9.38548 -6.79613 -27.6784 GPRESSAVG: 5861000 25.5382 27.4791 -9.52147 27.3647 6.99256 -6.4017 -8.98169 -7.05361 -27.9918 TIMING: 5861000 CPU: 15415, 0.00273088/step Wall: 15415, 0.00273088/step, 3.13975 hours remaining, 211.332031 MB of memory in use. ENERGY: 5861000 661.1277 1851.4837 1853.1996 96.0713 -212999.9018 18074.9427 0.0000 0.0000 34795.9690 -155667.1078 301.2314 -190463.0768 -155563.8029 299.6254 -32.9293 2.7970 561078.8971 1.5301 1.5130 PRESSURE: 5862000 252.162 -125.611 -76.949 -125.612 -166.741 -5.03967 -76.9485 -5.04047 -181.765 GPRESSURE: 5862000 238.144 -134.059 -98.0672 -182.698 -141.622 -39.4962 -59.1563 -53.3092 -96.8429 PRESSAVG: 5862000 -34.4996 16.164 1.81852 16.1641 -6.68399 9.43663 1.81852 9.43665 26.3653 GPRESSAVG: 5862000 -34.608 16.1726 1.87192 15.9384 -6.83011 9.33196 1.92179 9.27783 26.7528 TIMING: 5862000 CPU: 15417.6, 0.00261837/step Wall: 15417.6, 0.00261837/step, 3.00967 hours remaining, 211.332031 MB of memory in use. ENERGY: 5862000 631.4390 1867.5952 1805.6199 110.5138 -212935.8374 18106.6270 0.0000 0.0000 34657.3932 -155756.6494 300.0317 -190414.0425 -155657.2681 299.6474 -32.1148 -0.1071 560936.1483 -4.9394 -4.8951 PRESSURE: 5863000 -43.1677 -147.934 -148.566 -147.933 187.061 60.6822 -148.565 60.6817 49.6087 GPRESSURE: 5863000 -8.34963 -131.778 -50.5794 -71.7905 170.609 101.992 -107.678 76.4337 136.805 PRESSAVG: 5863000 55.9435 -12.3829 12.8764 -12.3829 -41.6795 -6.91934 12.8764 -6.91939 -4.35875 GPRESSAVG: 5863000 56.0608 -12.3121 13.4771 -12.1524 -41.74 -6.71968 12.6446 -6.85139 -4.54715 TIMING: 5863000 CPU: 15420.2, 0.00261694/step Wall: 15420.2, 0.00261694/step, 3.0073 hours remaining, 211.332031 MB of memory in use. ENERGY: 5863000 636.8586 1918.3024 1845.1081 99.1427 -213030.6152 18234.6190 0.0000 0.0000 34441.5394 -155855.0450 298.1631 -190296.5844 -155761.8488 299.2285 64.5006 99.6881 561828.8207 3.3018 3.2579 PRESSURE: 5864000 114.694 -32.1572 -56.6934 -32.1564 -13.1346 -23.4066 -56.6936 -23.4045 -146.656 GPRESSURE: 5864000 118.683 -25.7996 -144.947 19.5135 23.225 -4.66085 -17.6134 13.2543 -96.9468 PRESSAVG: 5864000 -6.09208 -7.55923 -19.6522 -7.55923 3.47289 9.56358 -19.6522 9.56362 2.00139 GPRESSAVG: 5864000 -6.43126 -7.67291 -20.232 -7.89363 3.68144 9.37714 -19.8731 9.99358 1.85449 TIMING: 5864000 CPU: 15422.8, 0.00261422/step Wall: 15422.8, 0.00261422/step, 3.00344 hours remaining, 211.332031 MB of memory in use. ENERGY: 5864000 623.7933 1825.8070 1838.4216 97.3497 -212985.5106 18190.5907 0.0000 0.0000 34384.7496 -156024.7987 297.6714 -190409.5483 -155926.1666 298.5593 -15.0323 14.9870 563080.2844 -0.2059 -0.2984 LDB: ============= START OF LOAD BALANCING ============== 15427 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15427 LDB: =============== DONE WITH MIGRATION ================ 15427 LDB: ============= START OF LOAD BALANCING ============== 15427.2 LDB: Largest compute 5798 load 0.026331 is 21.9% of average load 0.120407 LDB: Average compute 0.001351 is 1.1% of average load 0.120407 LDB: TIME 15427.2 LOAD: AVG 0.120407 MAX 0.171781 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 15427.2 LOAD: AVG 0.120407 MAX 0.171781 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 15427.2 LOAD: AVG 0.120407 MAX 0.171781 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: ============== END OF LOAD BALANCING =============== 15427.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15427.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5865000 WRITING COORDINATES TO RESTART FILE AT STEP 5865000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5865000 254.904 5.98442 -34.0071 5.98381 -121.207 -26.8033 -34.0074 -26.8032 32.3402 GPRESSURE: 5865000 268.877 58.4351 -78.0178 -22.1497 -115.617 -51.4131 28.9777 -28.1163 112.053 PRESSAVG: 5865000 -3.61903 15.8342 -6.63201 15.8342 14.2367 -18.0657 -6.63199 -18.0657 -21.0867 GPRESSAVG: 5865000 -3.84367 15.9019 -6.93436 16.2398 14.2569 -17.9423 -6.44923 -18.671 -20.8621 TIMING: 5865000 CPU: 15425.5, 0.00263001/step Wall: 15425.5, 0.00263001/step, 3.02086 hours remaining, 210.371094 MB of memory in use. ENERGY: 5865000 662.9232 1912.0145 1846.6333 112.9921 -213288.6818 18310.2274 0.0000 0.0000 34427.5920 -156016.2993 298.0423 -190443.8913 -155921.6223 298.4981 55.3458 88.4377 560831.2265 -3.4897 -3.4830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5865000 WRITING VELOCITIES TO RESTART FILE AT STEP 5865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5866000 -13.6675 -12.5195 63.767 -12.5197 124.894 -94.0923 63.7664 -94.091 21.3252 GPRESSURE: 5866000 71.2075 -84.5312 108.888 24.3289 111.787 -69.9531 11.1873 -100.426 45.3726 PRESSAVG: 5866000 39.8481 -0.884613 -25.7129 -0.884594 -17.462 -16.9348 -25.7129 -16.9348 -12.4288 GPRESSAVG: 5866000 40.2542 -1.12489 -25.043 -0.774853 -17.6359 -17.014 -25.6487 -16.5187 -12.6444 TIMING: 5866000 CPU: 15428.1, 0.00260755/step Wall: 15428.1, 0.00260755/step, 2.99433 hours remaining, 210.371094 MB of memory in use. ENERGY: 5866000 631.0594 1888.0005 1841.0559 112.9334 -213033.5749 18152.4959 0.0000 0.0000 34349.4465 -156058.5833 297.3658 -190408.0297 -155955.0458 298.1904 44.1839 76.1223 561456.8456 3.3191 3.3246 PRESSURE: 5867000 54.1879 -38.1125 -94.725 -38.1135 -50.7042 80.4903 -94.7239 80.4906 -107.69 GPRESSURE: 5867000 17.7617 -94.5122 -147.013 -47.5853 15.3922 9.56407 -24.6295 135.804 -38.4957 PRESSAVG: 5867000 -9.71446 2.23398 -20.4134 2.23398 5.561 -10.5106 -20.4134 -10.5106 -8.14093 GPRESSAVG: 5867000 -9.88337 2.4208 -20.9363 1.82633 5.3898 -10.4165 -20.2635 -10.5405 -7.78733 TIMING: 5867000 CPU: 15430.7, 0.00259928/step Wall: 15430.7, 0.00259928/step, 2.98412 hours remaining, 210.371094 MB of memory in use. ENERGY: 5867000 644.8268 1854.6791 1831.5014 100.6574 -213031.3518 18156.7973 0.0000 0.0000 34526.2255 -155916.6643 298.8962 -190442.8898 -155821.3074 298.4769 -34.7355 -1.7806 562041.5629 -4.0981 -4.0936 PRESSURE: 5868000 216.064 -106.398 18.5275 -106.398 147.255 -5.9602 18.5268 -5.96125 41.7242 GPRESSURE: 5868000 224.905 -115.32 0.699447 -106.035 168.456 -27.5903 -38.6761 -8.04814 114.366 PRESSAVG: 5868000 -33.5432 -11.5914 0.751098 -11.5914 25.6846 30.7969 0.751095 30.7969 33.7837 GPRESSAVG: 5868000 -33.1952 -11.3165 1.0617 -11.4646 25.525 30.5956 0.358459 31.274 33.4934 TIMING: 5868000 CPU: 15433.3, 0.00260118/step Wall: 15433.3, 0.00260118/step, 2.98558 hours remaining, 210.371094 MB of memory in use. ENERGY: 5868000 671.2617 1888.4764 1878.5625 129.2733 -213083.2014 18310.2662 0.0000 0.0000 34393.7846 -155811.5767 297.7496 -190205.3613 -155726.5828 299.0735 135.0142 169.2425 559723.7724 8.6417 8.6077 LDB: ============= START OF LOAD BALANCING ============== 15437.4 LDB: ============== END OF LOAD BALANCING =============== 15437.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15437.4 LDB: ============= START OF LOAD BALANCING ============== 15437.7 LDB: Largest compute 5798 load 0.025797 is 21.4% of average load 0.120281 LDB: Average compute 0.001357 is 1.1% of average load 0.120281 LDB: TIME 15437.7 LOAD: AVG 0.120281 MAX 0.169916 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.449 MB LDB: TIME 15437.7 LOAD: AVG 0.120281 MAX 0.169916 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.652 MB LDB: TIME 15437.7 LOAD: AVG 0.120281 MAX 0.169916 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.652 MB LDB: ============== END OF LOAD BALANCING =============== 15437.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15437.7 PRESSURE: 5869000 52.2977 20.7383 -75.7203 20.739 -61.1208 80.4184 -75.7206 80.4171 -157.164 GPRESSURE: 5869000 49.8714 44.5769 -71.143 30.3019 -4.19059 61.8672 -36.2849 82.0672 -121.099 PRESSAVG: 5869000 11.5442 10.7242 -13.7926 10.7242 -10.2187 -17.8139 -13.7926 -17.8139 17.8118 GPRESSAVG: 5869000 11.4997 10.2232 -13.5017 10.8884 -10.1766 -17.6865 -13.8279 -18.4094 17.7433 TIMING: 5869000 CPU: 15435.9, 0.00261125/step Wall: 15435.9, 0.00261125/step, 2.99641 hours remaining, 209.531250 MB of memory in use. ENERGY: 5869000 649.9679 1876.7117 1854.2265 115.4251 -212963.8283 18181.1447 0.0000 0.0000 34602.0116 -155684.3407 299.5523 -190286.3524 -155590.2200 299.1803 -55.3290 -25.1395 562033.8648 6.3791 6.3555 PRESSURE: 5870000 188.909 9.57844 32.9425 9.57758 -24.7163 55.8866 32.9432 55.8862 -181.231 GPRESSURE: 5870000 220.049 4.86223 -76.7423 17.6641 -26.7927 157.401 84.8958 -0.892611 -104.865 PRESSAVG: 5870000 1.24842 -16.4088 30.4247 -16.4088 14.8631 11.5712 30.4246 11.5713 0.641538 GPRESSAVG: 5870000 1.1051 -15.856 30.1302 -16.6224 15.1019 11.8362 30.3389 11.655 0.708323 TIMING: 5870000 CPU: 15438.5, 0.00260513/step Wall: 15438.5, 0.00260513/step, 2.98866 hours remaining, 209.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5870000 605.8676 1851.5875 1851.2264 102.2325 -213022.5158 18201.9033 0.0000 0.0000 34681.5710 -155728.1275 300.2410 -190409.6985 -155634.9034 299.0322 -5.6794 29.4638 562532.8930 5.5844 5.6384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5870000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5870000 WRITING COORDINATES TO RESTART FILE AT STEP 5870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5871000 -419.093 234.389 -86.9323 234.388 46.0666 22.6255 -86.9321 22.6249 -243.292 GPRESSURE: 5871000 -358.714 204.458 -37.3287 257.645 54.9809 74.2398 -91.1099 -7.87516 -213.089 PRESSAVG: 5871000 -14.3638 36.5275 8.20734 36.5275 8.67208 15.6831 8.20733 15.683 11.8173 GPRESSAVG: 5871000 -14.1016 36.5301 8.31106 36.861 8.20362 15.8596 8.46393 15.7619 11.9067 TIMING: 5871000 CPU: 15441.1, 0.00262174/step Wall: 15441.1, 0.00262174/step, 3.00698 hours remaining, 209.531250 MB of memory in use. ENERGY: 5871000 625.5067 1863.2863 1847.1136 95.1483 -212678.4961 17926.3559 0.0000 0.0000 34616.9902 -155704.0951 299.6819 -190321.0853 -155621.7032 298.8754 -205.4395 -172.2743 563775.0638 2.0418 2.0029 PRESSURE: 5872000 -41.8826 152.367 80.4937 152.366 168.328 190.577 80.4951 190.578 -165.015 GPRESSURE: 5872000 -18.4223 180.932 107.285 111.906 187.624 191.739 94.7231 195.778 -110.667 PRESSAVG: 5872000 -13.4271 3.95758 -23.4879 3.95759 22.0731 -13.4451 -23.4878 -13.4451 -22.474 GPRESSAVG: 5872000 -13.5787 3.95899 -23.7013 3.87745 22.1334 -13.3022 -23.0175 -13.2282 -22.4448 TIMING: 5872000 CPU: 15443.7, 0.00261099/step Wall: 15443.7, 0.00261099/step, 2.99393 hours remaining, 209.531250 MB of memory in use. ENERGY: 5872000 615.1045 1884.9746 1816.7322 92.3936 -213079.1637 18227.1679 0.0000 0.0000 34735.1229 -155707.6679 300.7046 -190442.7908 -155607.9349 298.8657 -12.8567 19.5116 561662.8173 -4.6093 -4.6300 LDB: ============= START OF LOAD BALANCING ============== 15447.9 LDB: ============== END OF LOAD BALANCING =============== 15447.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15447.9 LDB: ============= START OF LOAD BALANCING ============== 15448.1 LDB: Largest compute 5798 load 0.026146 is 21.7% of average load 0.120280 LDB: Average compute 0.001356 is 1.1% of average load 0.120280 LDB: TIME 15448.1 LOAD: AVG 0.12028 MAX 0.17142 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 15448.1 LOAD: AVG 0.12028 MAX 0.17142 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: TIME 15448.1 LOAD: AVG 0.12028 MAX 0.17142 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: ============== END OF LOAD BALANCING =============== 15448.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15448.1 PRESSURE: 5873000 -228.307 -185.921 90.5014 -185.921 -73.2589 -60.6371 90.5001 -60.6375 620.827 GPRESSURE: 5873000 -145.852 -175 143.593 -245.757 -55.6165 -39.684 6.6306 -4.61393 612.671 PRESSAVG: 5873000 17.9936 7.02261 29.6184 7.02257 -23.0835 0.148686 29.6184 0.148712 9.77301 GPRESSAVG: 5873000 17.8669 6.90688 30.4503 7.35312 -22.8891 -0.688725 29.1285 0.477126 9.72465 TIMING: 5873000 CPU: 15446.3, 0.00261943/step Wall: 15446.3, 0.00261943/step, 3.00289 hours remaining, 211.328125 MB of memory in use. ENERGY: 5873000 633.2367 1792.9401 1845.5196 93.9561 -213522.9285 18527.2028 0.0000 0.0000 34516.8047 -156113.2685 298.8146 -190630.0732 -156012.9508 299.6828 106.4203 137.0675 560903.7793 1.5610 1.5675 PRESSURE: 5874000 278.721 46.5254 57.5495 46.525 -338.119 -65.3905 57.549 -65.3908 -96.1497 GPRESSURE: 5874000 321.843 -38.9372 72.2664 81.8934 -289.194 -107.684 21.986 -12.2733 -88.0669 PRESSAVG: 5874000 -16.7487 -5.1635 -6.75194 -5.16354 -34.1652 -13.0185 -6.75192 -13.0185 39.3131 GPRESSAVG: 5874000 -16.6621 -5.42103 -6.80945 -5.24384 -34.4744 -13.1827 -6.70548 -12.816 39.59 TIMING: 5874000 CPU: 15448.9, 0.002605/step Wall: 15448.9, 0.002605/step, 2.98562 hours remaining, 211.527344 MB of memory in use. ENERGY: 5874000 638.9348 1886.3139 1860.6973 108.4036 -213342.8685 18153.8412 0.0000 0.0000 34564.0035 -156130.6743 299.2232 -190694.6778 -156035.3679 298.6165 -51.8491 -18.4726 561866.7063 -3.8669 -3.8489 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5875000 WRITING COORDINATES TO RESTART FILE AT STEP 5875000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5875000 -296.619 -135.872 -10.1175 -135.871 54.7619 -30.0618 -10.1175 -30.0609 -28.2398 GPRESSURE: 5875000 -265.81 -138 -53.1376 -113.247 128.611 -99.8704 -46.3643 -24.834 -36.8771 PRESSAVG: 5875000 9.03314 12.1538 39.6045 12.1539 -25.202 -0.9109 39.6045 -0.910893 2.0236 GPRESSAVG: 5875000 8.98061 12.2833 39.1674 12.1207 -25.4479 -0.758292 39.8759 -1.23084 2.13926 TIMING: 5875000 CPU: 15451.6, 0.00269446/step Wall: 15451.6, 0.00269446/step, 3.0874 hours remaining, 211.652344 MB of memory in use. ENERGY: 5875000 663.0494 1799.6462 1850.7964 97.1271 -213257.6704 18209.8152 0.0000 0.0000 34764.0769 -155873.1592 300.9553 -190637.2361 -155773.9293 298.8627 -90.0324 -58.0254 562378.1057 -4.7151 -4.7760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5875000 WRITING VELOCITIES TO RESTART FILE AT STEP 5875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5876000 30.1525 125.293 -41.6748 125.293 -52.3942 147.331 -41.674 147.331 -108.884 GPRESSURE: 5876000 83.5803 12.6552 14.9895 162.489 -56.3317 200.139 -20.3845 56.564 -69.4007 PRESSAVG: 5876000 4.67707 17.5787 -25.0411 17.5787 -27.1258 -7.86915 -25.0412 -7.86919 44.4005 GPRESSAVG: 5876000 4.09118 17.4515 -24.5954 16.9596 -27.0027 -7.93028 -25.0725 -8.1846 44.3601 TIMING: 5876000 CPU: 15454.3, 0.0026149/step Wall: 15454.3, 0.0026149/step, 2.99551 hours remaining, 211.652344 MB of memory in use. ENERGY: 5876000 619.3103 1839.5379 1850.1581 109.0625 -212842.6085 18146.0517 0.0000 0.0000 34556.6537 -155721.8343 299.1596 -190278.4880 -155634.4599 299.7056 -43.7087 -14.0507 563748.9911 7.3173 7.1495 LDB: ============= START OF LOAD BALANCING ============== 15458.4 LDB: ============== END OF LOAD BALANCING =============== 15458.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15458.4 LDB: ============= START OF LOAD BALANCING ============== 15458.7 LDB: Largest compute 5798 load 0.026801 is 22.3% of average load 0.120399 LDB: Average compute 0.001359 is 1.1% of average load 0.120399 LDB: TIME 15458.7 LOAD: AVG 0.120399 MAX 0.172419 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 15458.7 LOAD: AVG 0.120399 MAX 0.172419 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 15458.7 LOAD: AVG 0.120399 MAX 0.172419 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 15458.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15458.7 PRESSURE: 5877000 71.7618 36.7152 -60.3877 36.7143 -23.9015 119.616 -60.387 119.617 60.5357 GPRESSURE: 5877000 83.0979 11.9374 18.9741 30.2944 44.8436 84.8369 -35.6088 208.299 80.5525 PRESSAVG: 5877000 0.572131 -10.8339 -26.0672 -10.8339 8.02721 -14.7973 -26.0672 -14.7973 0.95079 GPRESSAVG: 5877000 0.501415 -10.4322 -26.4467 -10.3092 8.09625 -14.5156 -25.7535 -14.7162 0.942077 TIMING: 5877000 CPU: 15456.9, 0.00261474/step Wall: 15456.9, 0.00261474/step, 2.99461 hours remaining, 211.527344 MB of memory in use. ENERGY: 5877000 616.8533 1866.2977 1828.2639 112.3488 -213342.8857 18483.0157 0.0000 0.0000 34736.4453 -155699.6610 300.7161 -190436.1063 -155599.5731 299.3212 36.1320 69.4980 563165.8763 3.1834 3.1799 PRESSURE: 5878000 -77.9707 34.4349 -123.235 34.4344 -82.5108 -41.7159 -123.235 -41.7149 -128.567 GPRESSURE: 5878000 -66.074 -53.5064 -33.6642 80.9476 -43.39 -7.96678 -106.322 -19.4151 -84.1571 PRESSAVG: 5878000 -20.8825 0.645947 -2.91713 0.645976 54.6182 0.625277 -2.91709 0.625303 -22.5864 GPRESSAVG: 5878000 -20.8238 0.818474 -3.12875 0.246903 54.6044 1.26614 -2.53808 0.54367 -22.6315 TIMING: 5878000 CPU: 15459.5, 0.00259587/step Wall: 15459.5, 0.00259587/step, 2.97228 hours remaining, 211.527344 MB of memory in use. ENERGY: 5878000 635.2448 1849.4680 1825.7003 126.5664 -212731.0743 17976.3266 0.0000 0.0000 34417.0871 -155900.6811 297.9514 -190317.7682 -155802.7737 299.1682 -96.3494 -64.5403 562345.4032 3.7164 3.7163 PRESSURE: 5879000 41.4 82.2443 -31.2326 82.2445 44.3125 -99.3577 -31.2317 -99.3569 -31.7276 GPRESSURE: 5879000 98.6594 35.7271 -19.4816 99.7531 88.1654 -117.803 -24.8184 -99.4293 -35.5407 PRESSAVG: 5879000 -9.60476 2.79969 9.90717 2.7997 -20.5681 -35.5555 9.90716 -35.5556 38.0248 GPRESSAVG: 5879000 -9.87846 2.48437 9.86504 3.58913 -20.5658 -36.1346 9.49138 -35.8079 38.0687 TIMING: 5879000 CPU: 15462.1, 0.00259753/step Wall: 15462.1, 0.00259753/step, 2.97346 hours remaining, 211.527344 MB of memory in use. ENERGY: 5879000 654.0625 1842.5894 1840.0370 104.8310 -213397.5137 18434.7843 0.0000 0.0000 34462.1790 -156059.0305 298.3417 -190521.2095 -155971.3269 298.4562 17.9950 50.4280 562929.8195 2.6173 2.5415 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5880000 WRITING COORDINATES TO RESTART FILE AT STEP 5880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5880000 98.2215 -61.8296 58.2911 -61.8307 3.20658 -174.772 58.2907 -174.773 31.6051 GPRESSURE: 5880000 100.518 -3.01521 -6.18798 -43.92 87.214 -171.029 87.2187 -121.962 56.0099 PRESSAVG: 5880000 -17.9373 20.1448 -12.2585 20.1448 10.7987 -30.8027 -12.2585 -30.8028 2.3694 GPRESSAVG: 5880000 -17.5408 20.3209 -12.3718 19.529 10.5449 -30.7423 -12.3227 -30.133 2.21313 TIMING: 5880000 CPU: 15465.1, 0.00305315/step Wall: 15465.1, 0.00305315/step, 3.49416 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5880000 657.4559 1861.2188 1840.5795 112.5548 -213379.0000 18430.3527 0.0000 0.0000 34489.3867 -155987.4517 298.5773 -190476.8384 -155895.5063 298.1786 44.3444 81.2473 562752.0499 -1.5898 -1.5943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5880000 WRITING VELOCITIES TO RESTART FILE AT STEP 5880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15469.3 LDB: ============== END OF LOAD BALANCING =============== 15469.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15469.3 LDB: ============= START OF LOAD BALANCING ============== 15469.5 LDB: Largest compute 5798 load 0.024556 is 20.4% of average load 0.120377 LDB: Average compute 0.001363 is 1.1% of average load 0.120377 LDB: TIME 15469.5 LOAD: AVG 0.120377 MAX 0.169836 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 15469.5 LOAD: AVG 0.120377 MAX 0.169836 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: TIME 15469.5 LOAD: AVG 0.120377 MAX 0.169836 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15469.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15469.6 PRESSURE: 5881000 -180.107 116.653 -269.717 116.653 -191.83 98.2214 -269.717 98.2211 160.776 GPRESSURE: 5881000 -135.292 155.047 -333.999 114.371 -152.906 103.305 -189.754 121.52 181.877 PRESSAVG: 5881000 -17.0831 -22.2847 13.2345 -22.2847 1.72983 6.8693 13.2345 6.86927 16.0507 GPRESSAVG: 5881000 -17.3603 -22.1631 12.9224 -22.328 1.83069 6.72151 13.4348 6.41454 15.9609 TIMING: 5881000 CPU: 15467.8, 0.0026344/step Wall: 15467.8, 0.0026344/step, 3.0142 hours remaining, 209.535156 MB of memory in use. ENERGY: 5881000 623.0112 1859.9247 1842.2592 100.4233 -213059.9647 18106.9684 0.0000 0.0000 34380.7477 -156146.6302 297.6368 -190527.3779 -156057.6843 297.9913 -70.3871 -35.4404 561208.6339 0.2325 0.1438 PRESSURE: 5882000 -144.165 268.564 -72.4109 268.565 97.1348 41.7686 -72.4116 41.768 80.8313 GPRESSURE: 5882000 -36.9312 215.322 8.35634 260.418 49.4085 -30.184 -111.601 27.0618 121.686 PRESSAVG: 5882000 -9.16733 3.42377 12.5133 3.42378 7.87737 -10.1709 12.5133 -10.1709 -4.46437 GPRESSAVG: 5882000 -9.05054 3.25307 13.1981 3.72356 7.87963 -10.2594 12.2388 -9.96659 -4.52071 TIMING: 5882000 CPU: 15470.4, 0.00260591/step Wall: 15470.4, 0.00260591/step, 2.98087 hours remaining, 209.734375 MB of memory in use. ENERGY: 5882000 608.7983 1842.6446 1835.5392 102.3647 -213215.4056 18202.7086 0.0000 0.0000 34597.7758 -156025.5743 299.5156 -190623.3500 -155928.0545 298.2637 11.2671 44.7210 562386.3866 -1.9181 -1.8972 PRESSURE: 5883000 23.6181 -105.75 132.246 -105.749 146.46 183.572 132.246 183.571 -110.794 GPRESSURE: 5883000 21.7365 -123.056 101.64 -59.267 146.857 116.653 171.272 175.232 -19.0686 PRESSAVG: 5883000 1.06039 -3.06708 -6.60556 -3.06707 10.051 20.4684 -6.60557 20.4685 -1.14483 GPRESSAVG: 5883000 1.11346 -3.26836 -7.08571 -2.89492 10.1868 20.2626 -6.37355 20.2018 -1.14992 TIMING: 5883000 CPU: 15473, 0.00260439/step Wall: 15473, 0.00260439/step, 2.97841 hours remaining, 209.734375 MB of memory in use. ENERGY: 5883000 639.6836 1844.0624 1869.7815 108.2161 -213394.2514 18353.2932 0.0000 0.0000 34795.7457 -155783.4688 301.2294 -190579.2146 -155690.6235 298.8884 19.7612 49.8415 560822.0371 3.3222 3.3834 PRESSURE: 5884000 -79.1318 -141.742 21.8991 -141.741 -53.0824 -38.2585 21.8993 -38.2594 -183.508 GPRESSURE: 5884000 -12.8522 -193.256 -26.8264 -72.1951 -23.8558 -93.3006 51.7295 32.6661 -169.402 PRESSAVG: 5884000 -5.42596 -23.3005 15.2445 -23.3005 17.3689 38.3906 15.2445 38.3906 -14.2682 GPRESSAVG: 5884000 -5.52653 -23.2211 15.5723 -23.7954 17.4814 38.3229 15.1318 38.5009 -14.3098 TIMING: 5884000 CPU: 15475.6, 0.00260472/step Wall: 15475.6, 0.00260472/step, 2.97806 hours remaining, 209.734375 MB of memory in use. ENERGY: 5884000 658.0331 1823.1918 1828.8788 115.6331 -213002.9527 18087.4502 0.0000 0.0000 34384.6143 -156105.1512 297.6702 -190489.7656 -156012.7354 298.6196 -105.2407 -68.7033 561274.4504 -0.7751 -0.7850 LDB: ============= START OF LOAD BALANCING ============== 15479.7 LDB: ============== END OF LOAD BALANCING =============== 15479.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15479.7 LDB: ============= START OF LOAD BALANCING ============== 15480 LDB: Largest compute 5798 load 0.025339 is 21.1% of average load 0.120294 LDB: Average compute 0.001358 is 1.1% of average load 0.120294 LDB: TIME 15480 LOAD: AVG 0.120294 MAX 0.1737 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 15480 LOAD: AVG 0.120294 MAX 0.1737 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 15480 LOAD: AVG 0.120294 MAX 0.1737 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: ============== END OF LOAD BALANCING =============== 15480 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15480 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5885000 WRITING COORDINATES TO RESTART FILE AT STEP 5885000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5885000 -50.0326 106.986 166.857 106.988 -71.0686 52.7393 166.857 52.7386 -245.714 GPRESSURE: 5885000 -32.232 65.6307 103.26 155.095 5.96312 107.387 113.037 80.3819 -236.038 PRESSAVG: 5885000 -6.48818 -13.3119 -1.93 -13.3119 -9.48723 10.1854 -1.93003 10.1854 9.22618 GPRESSAVG: 5885000 -6.56578 -13.9624 -2.0235 -12.7412 -9.40136 10.1526 -2.15676 10.6088 9.00565 TIMING: 5885000 CPU: 15478.2, 0.00263775/step Wall: 15478.2, 0.00263775/step, 3.0151 hours remaining, 212.242188 MB of memory in use. ENERGY: 5885000 621.6968 1883.7621 1823.4270 104.7527 -213003.3263 17903.8518 0.0000 0.0000 34695.2487 -155970.5872 300.3594 -190665.8359 -155871.2323 298.9584 -122.2718 -87.4355 561687.9086 -2.2497 -2.3205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5885000 WRITING VELOCITIES TO RESTART FILE AT STEP 5885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5886000 -223.498 2.85266 -1.92617 2.85363 -87.5698 216.187 -1.92555 216.188 -148.126 GPRESSURE: 5886000 -247.022 -70.4055 98.3358 -42.8319 -1.89395 260.266 76.6694 210.828 -114.532 PRESSAVG: 5886000 -24.7906 14.5647 -14.813 14.5647 11.1519 29.7121 -14.813 29.7121 9.51943 GPRESSAVG: 5886000 -25.0709 14.9432 -14.6457 14.3405 10.9235 30.6668 -14.9395 28.9723 9.80408 TIMING: 5886000 CPU: 15480.8, 0.00261384/step Wall: 15480.8, 0.00261384/step, 2.98704 hours remaining, 212.242188 MB of memory in use. ENERGY: 5886000 606.5629 1909.5448 1836.2727 100.2782 -212921.5084 18086.6161 0.0000 0.0000 34430.4524 -155951.7813 298.0671 -190382.2337 -155855.8898 298.9142 -153.0648 -121.1492 561969.2618 -1.3731 -1.4478 PRESSURE: 5887000 -43.2683 -97.3408 -49.8721 -97.3406 -94.8465 -40.9531 -49.8714 -40.9539 -339.608 GPRESSURE: 5887000 -39.2357 -35.3566 -75.2212 -107.025 -49.8659 -77.9502 -27.6568 -5.90116 -301.396 PRESSAVG: 5887000 0.553684 -3.57439 -34.5276 -3.57444 0.780141 10.8461 -34.5275 10.8462 -16.5525 GPRESSAVG: 5887000 0.899355 -3.34453 -34.361 -3.69495 0.597285 9.96975 -34.774 11.2783 -16.5001 TIMING: 5887000 CPU: 15483.4, 0.00260656/step Wall: 15483.4, 0.00260656/step, 2.97799 hours remaining, 212.242188 MB of memory in use. ENERGY: 5887000 658.2455 1863.1784 1834.0246 115.7960 -212551.0073 17999.3496 0.0000 0.0000 34476.0515 -155604.3616 298.4618 -190080.4132 -155509.9371 299.1488 -159.2408 -130.1657 564331.8738 -5.0729 -5.0011 PRESSURE: 5888000 -219.779 -63.442 23.92 -63.441 199.625 93.563 23.9203 93.5636 41.855 GPRESSURE: 5888000 -146.966 -31.4068 -45.8832 -41.1702 206.56 125.15 63.3153 59.1158 69.3108 PRESSAVG: 5888000 10.3173 21.7866 -2.65576 21.7866 -14.6596 -7.77331 -2.6558 -7.77325 -0.667117 GPRESSAVG: 5888000 10.1558 21.7888 -2.81733 22.023 -14.409 -7.89909 -2.56021 -7.67424 -0.693445 TIMING: 5888000 CPU: 15486, 0.00260201/step Wall: 15486, 0.00260201/step, 2.97207 hours remaining, 212.242188 MB of memory in use. ENERGY: 5888000 613.4660 1862.3185 1830.9130 98.5035 -212569.0713 18118.5759 0.0000 0.0000 34486.3872 -155558.9073 298.5513 -190045.2944 -155458.2971 299.4867 7.2337 42.9682 563421.8091 -1.6698 -1.6489 LDB: ============= START OF LOAD BALANCING ============== 15490.2 LDB: ============== END OF LOAD BALANCING =============== 15490.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15490.2 LDB: ============= START OF LOAD BALANCING ============== 15490.4 LDB: Largest compute 5798 load 0.024528 is 20.4% of average load 0.120344 LDB: Average compute 0.001363 is 1.1% of average load 0.120344 LDB: TIME 15490.4 LOAD: AVG 0.120344 MAX 0.170282 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 15490.4 LOAD: AVG 0.120344 MAX 0.170282 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 15490.4 LOAD: AVG 0.120344 MAX 0.170282 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15490.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15490.4 PRESSURE: 5889000 205.444 20.7257 12.8834 20.725 88.1104 -168.42 12.8838 -168.42 153.432 GPRESSURE: 5889000 183.041 -13.3834 111.113 30.4122 141.474 -140.434 -36.1225 -201.295 223.511 PRESSAVG: 5889000 20.7057 12.3567 -26.5832 12.3567 -31.1991 -17.7031 -26.5832 -17.7031 2.62341 GPRESSAVG: 5889000 21.026 12.3594 -26.4561 12.4162 -31.5533 -17.3271 -26.7183 -18.3104 2.73976 TIMING: 5889000 CPU: 15488.7, 0.00262394/step Wall: 15488.7, 0.00262394/step, 2.9964 hours remaining, 211.324219 MB of memory in use. ENERGY: 5889000 637.1170 1897.8774 1852.7376 101.0231 -213372.0822 18416.2639 0.0000 0.0000 34595.6936 -155871.3697 299.4976 -190467.0632 -155779.9130 299.3280 148.9953 182.6754 561446.2855 -2.6233 -2.5958 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5890000 WRITING COORDINATES TO RESTART FILE AT STEP 5890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5890000 -108.868 -104.78 -15.0176 -104.781 -116.442 -33.7347 -15.0167 -33.7349 -298.452 GPRESSURE: 5890000 -132.041 -115.827 -10.8206 -112.071 -90.3767 20.3948 -93.6898 -60.1506 -195.399 PRESSAVG: 5890000 11.0122 0.849549 -25.2631 0.849523 31.7143 13.1118 -25.2631 13.1118 -4.65586 GPRESSAVG: 5890000 10.8182 0.508517 -25.7502 1.08382 31.5672 12.7808 -25.1182 13.5344 -4.45847 TIMING: 5890000 CPU: 15491.3, 0.00269313/step Wall: 15491.3, 0.00269313/step, 3.07466 hours remaining, 211.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5890000 632.1620 1834.1037 1872.8803 107.5219 -212790.4727 17828.5435 0.0000 0.0000 34508.5205 -156006.7409 298.7429 -190515.2613 -155905.2840 298.5503 -174.5873 -139.2723 562681.0163 12.6902 12.6423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5890000 PRESSURE: 5891000 -175.579 40.0863 -32.349 40.0858 20.714 1.88646 -32.3488 1.88599 -168.535 GPRESSURE: 5891000 -140.495 -87.6805 -18.1452 27.943 57.9365 2.69523 -15.9205 -33.1291 -145.261 PRESSAVG: 5891000 -15.3247 -19.3496 -37.7836 -19.3496 2.93178 -39.6705 -37.7836 -39.6705 6.73065 GPRESSAVG: 5891000 -15.3037 -19.085 -37.5646 -19.8161 3.20284 -39.901 -37.7809 -39.9162 6.59319 TIMING: 5891000 CPU: 15493.9, 0.00260304/step Wall: 15493.9, 0.00260304/step, 2.97109 hours remaining, 211.324219 MB of memory in use. ENERGY: 5891000 648.7664 1872.7476 1817.6155 99.5807 -212952.3924 18047.0113 0.0000 0.0000 34603.2371 -155863.4338 299.5629 -190466.6709 -155771.3845 299.2372 -107.8000 -75.9398 560746.2748 -1.8874 -1.8359 PRESSURE: 5892000 -112.021 -6.56567 101.64 -6.56578 189.464 50.469 101.64 50.4697 81.3381 GPRESSURE: 5892000 -69.5288 -135.126 195.63 7.55039 210.646 114.068 120.578 30.5843 124.829 PRESSAVG: 5892000 -7.63236 -12.8719 20.5241 -12.8719 12.9592 -8.95529 20.5241 -8.95532 -9.25542 GPRESSAVG: 5892000 -7.58143 -12.8618 20.574 -12.9094 12.988 -8.99431 20.8636 -8.72749 -9.38473 TIMING: 5892000 CPU: 15496.5, 0.00259484/step Wall: 15496.5, 0.00259484/step, 2.961 hours remaining, 211.324219 MB of memory in use. ENERGY: 5892000 641.5601 1941.4212 1859.8880 106.5420 -213589.4767 18491.0419 0.0000 0.0000 34801.6523 -155747.3712 301.2806 -190549.0235 -155662.4025 299.1253 52.9270 88.6487 561034.9810 -1.3095 -1.3261 LDB: ============= START OF LOAD BALANCING ============== 15500.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15500.7 LDB: =============== DONE WITH MIGRATION ================ 15500.7 LDB: ============= START OF LOAD BALANCING ============== 15500.9 LDB: Largest compute 5798 load 0.026382 is 21.9% of average load 0.120259 LDB: Average compute 0.001353 is 1.1% of average load 0.120259 LDB: TIME 15500.9 LOAD: AVG 0.120259 MAX 0.168823 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.609 MB LDB: TIME 15500.9 LOAD: AVG 0.120259 MAX 0.168823 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: TIME 15500.9 LOAD: AVG 0.120259 MAX 0.168823 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: ============== END OF LOAD BALANCING =============== 15501 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15501 PRESSURE: 5893000 132.112 126.218 128.407 126.219 -155.204 40.8474 128.407 40.8467 -310.966 GPRESSURE: 5893000 139.586 79.0625 97.4665 117.767 -122.962 -73.0247 37.2483 47.2726 -252.154 PRESSAVG: 5893000 -0.911936 8.08869 -5.59273 8.08869 13.8322 -14.9216 -5.59273 -14.9215 1.76468 GPRESSAVG: 5893000 -1.11975 7.69874 -6.09561 8.59677 13.9541 -14.8582 -5.55513 -14.7093 1.57631 TIMING: 5893000 CPU: 15499.2, 0.00261187/step Wall: 15499.2, 0.00261187/step, 2.9797 hours remaining, 211.632812 MB of memory in use. ENERGY: 5893000 637.0959 1928.8753 1845.5834 114.4548 -212871.7381 18057.3028 0.0000 0.0000 34521.6266 -155766.7993 298.8564 -190288.4259 -155671.6513 299.1838 -111.3526 -78.5100 562952.7440 4.8950 4.8035 PRESSURE: 5894000 29.557 36.5086 -63.3616 36.5088 20.9173 -15.3841 -63.3604 -15.3842 101.064 GPRESSURE: 5894000 25.3021 59.36 -62.5501 23.0239 50.0657 80.938 -38.7062 -50.9104 165.774 PRESSAVG: 5894000 47.601 -4.62655 -5.09614 -4.62656 -56.8615 -11.7867 -5.09616 -11.7867 7.92365 GPRESSAVG: 5894000 47.9149 -4.48092 -4.9415 -5.13442 -57.2007 -11.3559 -4.89863 -12.2506 7.94385 TIMING: 5894000 CPU: 15501.8, 0.00260817/step Wall: 15501.8, 0.00260817/step, 2.97476 hours remaining, 211.632812 MB of memory in use. ENERGY: 5894000 632.4824 1874.3486 1849.6873 103.8344 -213317.2648 18278.0074 0.0000 0.0000 34663.8233 -155915.0814 300.0874 -190578.9047 -155822.6604 298.9245 50.5127 80.3806 561924.1030 -0.4456 -0.4473 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5895000 WRITING COORDINATES TO RESTART FILE AT STEP 5895000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5895000 -215.873 -218.2 37.5535 -218.198 -205.133 -181.246 37.5536 -181.244 -197.909 GPRESSURE: 5895000 -171.374 -203.004 -33.7864 -273.387 -163.239 -195.912 94.0767 -152.005 -183.101 PRESSAVG: 5895000 22.9004 22.9375 -14.149 22.9375 0.791941 13.6857 -14.149 13.6857 -28.1885 GPRESSAVG: 5895000 22.6921 22.8244 -13.9892 23.1528 1.45083 13.3269 -14.1328 13.947 -28.6187 TIMING: 5895000 CPU: 15504.4, 0.00261523/step Wall: 15504.4, 0.00261523/step, 2.98208 hours remaining, 211.632812 MB of memory in use. ENERGY: 5895000 595.8320 1855.4728 1865.1869 113.4607 -212650.0160 17766.6279 0.0000 0.0000 34402.8095 -156050.6262 297.8278 -190453.4357 -155955.1581 298.5572 -206.3052 -172.5715 561544.7644 -1.4987 -1.4919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5895000 WRITING VELOCITIES TO RESTART FILE AT STEP 5895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5896000 -184.063 88.4245 -45.2251 88.4253 -140.778 -48.9658 -45.2254 -48.9654 -246.401 GPRESSURE: 5896000 -139.032 138.513 -214.056 36.3053 -107.179 -76.1267 -11.8851 31.9588 -208.402 PRESSAVG: 5896000 20.5511 19.7023 -18.9725 19.7022 -1.38157 34.1278 -18.9725 34.1278 -5.20105 GPRESSAVG: 5896000 20.506 19.4424 -18.8742 19.6853 -1.54092 34.0034 -19.3552 33.8646 -4.94769 TIMING: 5896000 CPU: 15507, 0.00261335/step Wall: 15507, 0.00261335/step, 2.97922 hours remaining, 211.632812 MB of memory in use. ENERGY: 5896000 676.5850 1802.4362 1859.3464 104.5078 -212740.5904 17896.0330 0.0000 0.0000 34256.9224 -156144.7597 296.5648 -190401.6821 -156051.5192 298.3624 -190.4140 -151.5378 561369.0279 4.6562 4.6725 LDB: ============= START OF LOAD BALANCING ============== 15511.1 LDB: ============== END OF LOAD BALANCING =============== 15511.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15511.1 LDB: ============= START OF LOAD BALANCING ============== 15511.4 LDB: Largest compute 5798 load 0.026277 is 21.8% of average load 0.120346 LDB: Average compute 0.001360 is 1.1% of average load 0.120346 LDB: TIME 15511.4 LOAD: AVG 0.120346 MAX 0.169292 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 15511.4 LOAD: AVG 0.120346 MAX 0.169292 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: TIME 15511.4 LOAD: AVG 0.120346 MAX 0.169292 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: ============== END OF LOAD BALANCING =============== 15511.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15511.4 PRESSURE: 5897000 181.387 2.81833 -93.8581 2.81827 208.462 152.314 -93.8579 152.314 152.947 GPRESSURE: 5897000 185.29 -25.1256 -59.8184 10.3023 259.409 146.783 -60.7427 113.163 197.66 PRESSAVG: 5897000 1.45592 13.2234 -5.18266 13.2233 26.5368 -19.1318 -5.18264 -19.1319 -28.5957 GPRESSAVG: 5897000 1.20735 13.2046 -5.29367 13.3034 26.5523 -18.7864 -5.28808 -19.1562 -28.3635 TIMING: 5897000 CPU: 15509.6, 0.00262008/step Wall: 15509.6, 0.00262008/step, 2.98616 hours remaining, 211.066406 MB of memory in use. ENERGY: 5897000 636.7652 1937.7474 1844.8702 101.6182 -213612.3449 18522.2939 0.0000 0.0000 34636.3751 -155932.6750 299.8498 -190569.0501 -155837.7105 298.0169 180.9319 214.1198 561313.0107 -0.2010 -0.2013 PRESSURE: 5898000 -175.441 23.9982 -17.2244 23.9972 31.8561 -66.2916 -17.2246 -66.2901 -137.055 GPRESSURE: 5898000 -166.517 -18.8028 18.7859 -40.2898 59.9486 -39.1425 94.2631 -121.389 -69.4033 PRESSAVG: 5898000 17.617 -24.5098 -11.8626 -24.5098 -21.5695 11.2968 -11.8626 11.2967 19.086 GPRESSAVG: 5898000 17.8206 -24.3836 -11.9882 -24.2881 -21.314 11.2644 -11.5637 11.4105 19.0449 TIMING: 5898000 CPU: 15512.2, 0.00260614/step Wall: 15512.2, 0.00260614/step, 2.96955 hours remaining, 211.269531 MB of memory in use. ENERGY: 5898000 660.7069 1849.0000 1842.9099 94.9233 -212701.0530 17960.5434 0.0000 0.0000 34624.9441 -155668.0254 299.7508 -190292.9695 -155574.6123 298.8349 -93.5465 -58.6573 562842.6932 5.0445 5.1838 PRESSURE: 5899000 -56.8538 4.14061 163.841 4.14009 180.325 -0.464119 163.842 -0.464268 -116.83 GPRESSURE: 5899000 -1.57007 -74.0091 191.058 30.2129 141.404 84.0262 83.4833 -34.7616 -50.0336 PRESSAVG: 5899000 -21.022 18.7178 -4.86054 18.7178 -1.13006 12.6135 -4.8606 12.6135 19.4158 GPRESSAVG: 5899000 -20.9246 19.0509 -4.93779 18.2542 -1.0851 12.6422 -5.13696 12.5589 19.3333 TIMING: 5899000 CPU: 15514.8, 0.00260242/step Wall: 15514.8, 0.00260242/step, 2.96459 hours remaining, 211.269531 MB of memory in use. ENERGY: 5899000 652.7410 1862.6736 1842.9264 108.9442 -212733.1968 18065.1478 0.0000 0.0000 34523.9928 -155676.7711 298.8769 -190200.7638 -155577.0865 299.5124 2.2138 29.9334 561908.7148 -0.9121 -0.8922 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5900000 WRITING COORDINATES TO RESTART FILE AT STEP 5900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5900000 -32.9473 116.178 75.6331 116.177 -78.5256 147.303 75.6322 147.302 31.4344 GPRESSURE: 5900000 9.94967 149.027 22.5234 87.7526 -51.3182 63.4144 171.596 100.868 60.3941 PRESSAVG: 5900000 -18.6345 31.4638 -14.7646 31.4638 25.1241 19.0725 -14.7646 19.0725 11.1051 GPRESSAVG: 5900000 -18.6081 31.3649 -14.3775 31.2458 25.0382 18.9604 -15.0035 19.2629 11.2875 TIMING: 5900000 CPU: 15517.4, 0.00261663/step Wall: 15517.4, 0.00261663/step, 2.98005 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5900000 642.0706 1925.6432 1843.6740 102.7490 -213016.3068 18326.4119 0.0000 0.0000 34419.0546 -155756.7036 297.9684 -190175.7582 -155658.9981 298.9979 -26.6795 6.3419 563600.7640 5.8649 5.9059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900000 WRITING VELOCITIES TO RESTART FILE AT STEP 5900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15521.6 LDB: ============== END OF LOAD BALANCING =============== 15521.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15521.6 LDB: ============= START OF LOAD BALANCING ============== 15521.9 LDB: Largest compute 5798 load 0.026299 is 21.9% of average load 0.120348 LDB: Average compute 0.001358 is 1.1% of average load 0.120348 LDB: TIME 15521.9 LOAD: AVG 0.120348 MAX 0.170348 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.742 MB LDB: TIME 15521.9 LOAD: AVG 0.120348 MAX 0.170348 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 15521.9 LOAD: AVG 0.120348 MAX 0.170348 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 15521.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15521.9 PRESSURE: 5901000 70.7422 33.5135 129.933 33.5145 -52.1586 -29.1773 129.932 -29.1783 -183.781 GPRESSURE: 5901000 78.1473 -28.2834 117.451 44.9529 -19.0968 -110.337 187.691 54.6225 -130.305 PRESSAVG: 5901000 25.515 -16.7372 -40.6294 -16.7371 -18.4284 -17.372 -40.6294 -17.3721 -3.31352 GPRESSAVG: 5901000 25.7367 -17.4284 -40.715 -16.1769 -18.3754 -17.379 -39.9794 -17.9957 -3.43658 TIMING: 5901000 CPU: 15520.1, 0.00262698/step Wall: 15520.1, 0.00262698/step, 2.99111 hours remaining, 211.324219 MB of memory in use. ENERGY: 5901000 640.6409 1862.9179 1837.6209 103.1122 -213306.1600 18269.9347 0.0000 0.0000 34562.0519 -156029.8815 299.2063 -190591.9335 -155933.2189 298.6558 -55.0658 -23.7516 563698.8247 1.2577 1.3082 PRESSURE: 5902000 132.286 -14.214 -173.676 -14.2144 -186.383 -57.2921 -173.677 -57.291 -76.4345 GPRESSURE: 5902000 173.649 25.3016 -186.334 -63.9484 -159.008 -73.1972 -170.782 -16.228 -46.7633 PRESSAVG: 5902000 15.3509 -2.41186 3.34699 -2.41179 -10.0459 13.9686 3.34697 13.9686 -3.04162 GPRESSAVG: 5902000 15.11 -1.76804 3.47519 -2.35064 -9.76999 13.922 3.23871 14.3605 -3.02909 TIMING: 5902000 CPU: 15522.7, 0.00259597/step Wall: 15522.7, 0.00259597/step, 2.95508 hours remaining, 211.324219 MB of memory in use. ENERGY: 5902000 648.9258 1851.1077 1827.4494 99.0553 -213130.5726 18214.2321 0.0000 0.0000 34480.9887 -156008.8136 298.5046 -190489.8022 -155915.1968 298.0292 -43.5104 -10.7077 561927.9211 0.7545 0.7703 PRESSURE: 5903000 -225.021 2.19482 112.478 2.1947 43.5079 97.7985 112.479 97.7993 -315.639 GPRESSURE: 5903000 -151.024 71.513 155.759 -16.7858 -8.83489 83.9668 99.0278 42.7152 -233.52 PRESSAVG: 5903000 -6.51802 -5.94415 -23.1963 -5.94412 12.3913 -12.8675 -23.1962 -12.8675 -5.36081 GPRESSAVG: 5903000 -6.61837 -5.98366 -23.2099 -5.93061 12.2668 -12.7393 -23.5197 -12.8754 -5.03238 TIMING: 5903000 CPU: 15525.3, 0.00259482/step Wall: 15525.3, 0.00259482/step, 2.95305 hours remaining, 211.324219 MB of memory in use. ENERGY: 5903000 600.4180 1914.8035 1827.9403 110.7820 -212520.2373 17907.8429 0.0000 0.0000 34420.9838 -155737.4668 297.9851 -190158.4505 -155642.0373 298.9736 -165.7174 -131.1262 563508.8495 0.1708 0.2054 PRESSURE: 5904000 -95.0168 -86.3374 23.49 -86.3377 -43.6859 10.3451 23.4889 10.3449 -210.507 GPRESSURE: 5904000 -20.7932 -112.974 40.1774 -83.6443 -40.0295 42.504 47.0028 -13.7369 -195.765 PRESSAVG: 5904000 -1.70626 -10.5765 13.6936 -10.5765 -31.616 34.712 13.6936 34.7121 21.4822 GPRESSAVG: 5904000 -1.81119 -10.2096 13.6344 -10.8329 -31.5664 34.5992 13.4225 34.7749 21.385 TIMING: 5904000 CPU: 15527.9, 0.00260734/step Wall: 15527.9, 0.00260734/step, 2.96657 hours remaining, 211.324219 MB of memory in use. ENERGY: 5904000 612.6831 1921.6595 1823.9150 114.8083 -213077.6765 18108.3716 0.0000 0.0000 34708.8315 -155787.4075 300.4770 -190496.2391 -155690.5036 298.6207 -116.4034 -85.5294 561839.8523 -3.9467 -3.9975 LDB: ============= START OF LOAD BALANCING ============== 15532 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15532 LDB: =============== DONE WITH MIGRATION ================ 15532 LDB: ============= START OF LOAD BALANCING ============== 15532.3 LDB: Largest compute 5798 load 0.027018 is 22.5% of average load 0.120294 LDB: Average compute 0.001358 is 1.1% of average load 0.120294 LDB: TIME 15532.3 LOAD: AVG 0.120294 MAX 0.167573 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.473 MB LDB: TIME 15532.3 LOAD: AVG 0.120294 MAX 0.167573 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.496 MB LDB: TIME 15532.3 LOAD: AVG 0.120294 MAX 0.167573 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.496 MB LDB: ============== END OF LOAD BALANCING =============== 15532.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15532.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5905000 WRITING COORDINATES TO RESTART FILE AT STEP 5905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5905000 233.314 34.7602 8.71357 34.7605 -60.9825 -51.3154 8.71342 -51.3155 -66.8194 GPRESSURE: 5905000 240.059 6.03503 -11.4475 -7.98786 -13.1087 23.2282 -70.6708 -111.436 -36.6507 PRESSAVG: 5905000 -2.46145 26.9118 -18.4469 26.9118 8.59604 -13.0911 -18.4469 -13.0911 -11.9217 GPRESSAVG: 5905000 -2.37079 26.6102 -18.2429 27.0699 8.57774 -12.7455 -18.2911 -12.9623 -12.1557 TIMING: 5905000 CPU: 15530.5, 0.00268059/step Wall: 15530.5, 0.00268059/step, 3.04917 hours remaining, 213.703125 MB of memory in use. ENERGY: 5905000 644.1883 1836.3824 1842.6925 102.2622 -213000.9425 18215.8441 0.0000 0.0000 34557.6559 -155801.9172 299.1683 -190359.5731 -155708.1494 299.4329 35.1706 63.4332 560633.4732 -1.9291 -1.9829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5905000 PRESSURE: 5906000 -313.328 203.895 -134.138 203.894 -189.909 99.3156 -134.139 99.3162 -101.249 GPRESSURE: 5906000 -273.75 238.623 -79.8216 187.021 -131.157 166.799 -131.002 90.923 -100.992 PRESSAVG: 5906000 4.59903 23.1302 -18.6528 23.1302 -27.8818 20.0522 -18.6528 20.0522 25.769 GPRESSAVG: 5906000 4.6189 23.3353 -19.0319 23.0454 -27.93 19.7243 -18.555 20.1361 25.881 TIMING: 5906000 CPU: 15533.2, 0.00261038/step Wall: 15533.2, 0.00261038/step, 2.96859 hours remaining, 213.703125 MB of memory in use. ENERGY: 5906000 642.4273 1858.8713 1846.0092 106.6501 -212859.0562 17940.4737 0.0000 0.0000 34548.3883 -155916.2364 299.0881 -190464.6247 -155828.0988 298.8635 -201.4955 -168.6330 561598.3179 0.8287 0.8566 PRESSURE: 5907000 -9.57167 76.9212 47.0099 76.9219 296.791 115.289 47.0096 115.287 -48.0479 GPRESSURE: 5907000 15.6461 65.3092 20.76 138.309 352.654 150.255 67.3203 94.759 -27.8069 PRESSAVG: 5907000 9.96825 4.23288 23.9463 4.23289 23.4843 -0.184405 23.9463 -0.184451 -17.2487 GPRESSAVG: 5907000 10.0107 3.84634 23.9127 4.21006 23.719 -0.065474 23.8436 0.0101542 -17.589 TIMING: 5907000 CPU: 15535.8, 0.00260657/step Wall: 15535.8, 0.00260657/step, 2.96353 hours remaining, 213.703125 MB of memory in use. ENERGY: 5907000 617.7104 1936.0850 1867.2369 123.3702 -213105.7393 18285.6790 0.0000 0.0000 34422.8504 -155852.8073 298.0013 -190275.6578 -155766.5022 298.7512 79.7239 113.4978 561677.4865 5.4013 5.3803 PRESSURE: 5908000 -32.215 13.2629 -20.2904 13.2628 18.1849 -133.342 -20.2894 -133.344 -49.2005 GPRESSURE: 5908000 -18.9695 -5.8453 39.5004 61.687 22.8292 -131.442 39.36 -89.8673 25.4241 PRESSAVG: 5908000 -2.29113 20.6919 -20.6196 20.6919 -18.6728 5.17065 -20.6196 5.17065 19.1896 GPRESSAVG: 5908000 -2.41642 21.0999 -20.3719 20.2415 -18.8924 4.84543 -20.4757 5.38135 19.6703 TIMING: 5908000 CPU: 15538.4, 0.00260464/step Wall: 15538.4, 0.00260464/step, 2.9606 hours remaining, 213.703125 MB of memory in use. ENERGY: 5908000 660.8002 1859.3450 1844.6136 110.7605 -212672.3109 18078.3354 0.0000 0.0000 34376.6354 -155741.8209 297.6012 -190118.4563 -155650.7713 298.7672 -21.0769 9.7612 561252.2626 -0.5914 -0.5462 LDB: ============= START OF LOAD BALANCING ============== 15542.5 LDB: ============== END OF LOAD BALANCING =============== 15542.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15542.5 LDB: ============= START OF LOAD BALANCING ============== 15542.8 LDB: Largest compute 5798 load 0.026503 is 22.0% of average load 0.120249 LDB: Average compute 0.001355 is 1.1% of average load 0.120249 LDB: TIME 15542.8 LOAD: AVG 0.120249 MAX 0.170389 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.383 MB LDB: TIME 15542.8 LOAD: AVG 0.120249 MAX 0.170389 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 15542.8 LOAD: AVG 0.120249 MAX 0.170389 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15542.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15542.8 PRESSURE: 5909000 17.9677 -125.843 -59.987 -125.843 109.053 -23.8013 -59.9871 -23.8002 5.52762 GPRESSURE: 5909000 43.0971 -198.353 -86.7824 -94.1642 96.4683 82.0053 11.6961 -11.5784 99.1842 PRESSAVG: 5909000 -0.0198822 10.3592 38.0848 10.3592 -6.20673 -12.2218 38.0848 -12.2218 14.893 GPRESSAVG: 5909000 0.0427382 9.74049 37.6603 10.4774 -5.97979 -11.5521 38.2528 -12.7556 14.721 TIMING: 5909000 CPU: 15541, 0.00262643/step Wall: 15541, 0.00262643/step, 2.98465 hours remaining, 210.613281 MB of memory in use. ENERGY: 5909000 678.4822 1848.5781 1841.0742 113.9199 -213149.4839 18416.6149 0.0000 0.0000 34677.3782 -155573.4364 300.2047 -190250.8146 -155482.7795 299.8278 44.1828 79.5832 561958.6999 2.8888 2.9280 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5910000 WRITING COORDINATES TO RESTART FILE AT STEP 5910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5910000 -243.738 103.97 -14.1896 103.97 47.438 -78.9015 -14.1889 -78.902 -70.6449 GPRESSURE: 5910000 -194.203 51.7366 12.6777 85.7612 134.563 -49.9238 -73.1155 -80.3787 -109.048 PRESSAVG: 5910000 -16.9457 -4.69169 -10.5406 -4.69167 -9.90187 9.16459 -10.5406 9.16457 29.47 GPRESSAVG: 5910000 -16.8067 -4.57775 -9.83876 -4.65571 -9.93717 9.14183 -11.1727 9.22878 29.2569 TIMING: 5910000 CPU: 15543.6, 0.00261886/step Wall: 15543.6, 0.00261886/step, 2.97532 hours remaining, 210.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5910000 651.2794 1848.0300 1820.9952 110.8597 -213091.7397 18107.8499 0.0000 0.0000 34517.3460 -156035.3794 298.8193 -190552.7254 -155941.1111 298.9644 -88.9816 -56.2292 561849.4915 0.8741 0.8377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5910000 PRESSURE: 5911000 -145.863 -172.439 93.4124 -172.439 -46.1756 -88.4796 93.4125 -88.4791 -9.48105 GPRESSURE: 5911000 -118.566 -130.885 28.3004 -189.285 -50.8119 -84.0119 -1.11918 -25.936 76.9193 PRESSAVG: 5911000 36.2415 -33.2608 12.6394 -33.2608 -53.6698 14.6725 12.6394 14.6725 0.106984 GPRESSAVG: 5911000 36.0145 -33.0291 12.1534 -33.1755 -53.6185 14.5264 12.9262 14.7695 0.204534 TIMING: 5911000 CPU: 15546.2, 0.00260968/step Wall: 15546.2, 0.00260968/step, 2.96416 hours remaining, 210.613281 MB of memory in use. ENERGY: 5911000 661.5905 1875.7707 1842.9063 103.0106 -213252.3611 18269.9884 0.0000 0.0000 34554.6465 -155944.4482 299.1422 -190499.0947 -155846.7828 298.4482 -67.1731 -30.8195 564036.7772 -5.7738 -5.7998 PRESSURE: 5912000 -140.461 -95.1882 77.3959 -95.189 -286.409 11.9855 77.3957 11.9867 -9.1522 GPRESSURE: 5912000 -108.744 -93.3301 73.285 -132.233 -207.451 2.23245 132.654 107.233 -21.4884 PRESSAVG: 5912000 13.844 -9.96386 -17.9418 -9.96386 -31.1207 19.0907 -17.9418 19.0908 -8.15325 GPRESSAVG: 5912000 14.0443 -9.88388 -17.116 -10.0333 -31.2975 19.0812 -17.8322 18.5339 -8.19225 TIMING: 5912000 CPU: 15548.8, 0.00261208/step Wall: 15548.8, 0.00261208/step, 2.96616 hours remaining, 210.613281 MB of memory in use. ENERGY: 5912000 665.0326 1866.4940 1823.7109 102.5998 -212755.0096 17917.1849 0.0000 0.0000 34079.3114 -156300.6760 295.0272 -190379.9875 -156206.5785 297.9159 -145.3406 -112.5611 562154.7751 -8.4766 -8.4818 LDB: ============= START OF LOAD BALANCING ============== 15553 LDB: ============== END OF LOAD BALANCING =============== 15553 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15553 LDB: ============= START OF LOAD BALANCING ============== 15553.2 LDB: Largest compute 5798 load 0.026127 is 21.7% of average load 0.120322 LDB: Average compute 0.001355 is 1.1% of average load 0.120322 LDB: TIME 15553.2 LOAD: AVG 0.120322 MAX 0.170318 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.125 MB LDB: TIME 15553.2 LOAD: AVG 0.120322 MAX 0.170318 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: TIME 15553.2 LOAD: AVG 0.120322 MAX 0.170318 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15553.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15553.2 PRESSURE: 5913000 -279.073 78.8231 -69.6804 78.8225 -249.553 -89.3436 -69.6813 -89.3447 -80.1119 GPRESSURE: 5913000 -215.412 110.436 -70.7785 72.7589 -217.333 -148.063 29.9921 -46.2491 -81.2469 PRESSAVG: 5913000 12.8614 19.3444 -25.9095 19.3444 -17.8018 17.1293 -25.9094 17.1293 10.8112 GPRESSAVG: 5913000 12.9114 19.4301 -26.3678 19.4086 -17.872 16.9358 -25.7155 17.5229 10.917 TIMING: 5913000 CPU: 15551.4, 0.00261806/step Wall: 15551.4, 0.00261806/step, 2.97223 hours remaining, 211.125000 MB of memory in use. ENERGY: 5913000 635.6020 1893.3258 1837.1205 99.7913 -212429.9522 17805.6485 0.0000 0.0000 34716.1013 -155442.3630 300.5400 -190158.4643 -155344.0737 298.7390 -202.9127 -171.3308 562835.8610 1.9569 1.9855 PRESSURE: 5914000 -26.4038 111.89 -42.8069 111.89 -152.778 -182.088 -42.8061 -182.088 -42.6329 GPRESSURE: 5914000 -9.5529 163.502 -106.567 61.7907 -124.22 -242.727 -5.77309 -106.73 9.55601 PRESSAVG: 5914000 -27.4781 -9.1441 -2.09046 -9.14413 -19.3429 -7.49003 -2.09048 -7.48996 41.1142 GPRESSAVG: 5914000 -27.5046 -9.4972 -2.37149 -8.69437 -19.4523 -6.92688 -1.92746 -7.86952 41.1768 TIMING: 5914000 CPU: 15554, 0.00259641/step Wall: 15554, 0.00259641/step, 2.94692 hours remaining, 211.328125 MB of memory in use. ENERGY: 5914000 669.9874 1856.9087 1834.3070 118.4209 -212685.6062 18053.9346 0.0000 0.0000 34559.8741 -155592.1737 299.1875 -190152.0478 -155489.5938 299.8016 -73.9384 -41.4055 563055.5071 -1.9023 -1.9267 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5915000 WRITING COORDINATES TO RESTART FILE AT STEP 5915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5915000 -245.874 12.4805 -135.705 12.4803 25.118 82.5902 -135.704 82.5902 162.082 GPRESSURE: 5915000 -185.799 -21.5935 -91.9217 68.5078 -2.17552 121.701 -184.754 -22.6645 236.861 PRESSAVG: 5915000 7.79494 18.958 15.8516 18.9581 8.47057 12.9106 15.8516 12.9106 -25.1957 GPRESSAVG: 5915000 7.61343 19.1236 16.2711 18.8036 8.6306 12.5557 15.451 13.3422 -25.2456 TIMING: 5915000 CPU: 15556.7, 0.0026191/step Wall: 15556.7, 0.0026191/step, 2.97195 hours remaining, 211.328125 MB of memory in use. ENERGY: 5915000 635.1201 1888.9658 1832.4671 107.5836 -212490.1932 18084.0978 0.0000 0.0000 34262.3948 -155679.5639 296.6122 -189941.9587 -155589.0526 299.3663 -19.5581 16.2956 563523.7455 -2.9767 -3.0005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5915000 PRESSURE: 5916000 -101.586 -106.62 -84.835 -106.621 -244.3 49.7914 -84.8356 49.7917 52.9534 GPRESSURE: 5916000 -22.8 -146.661 -89.2897 -7.37924 -197.521 14.1895 -93.0455 91.9415 19.1144 PRESSAVG: 5916000 -4.59936 -16.0417 35.2542 -16.0416 -21.8808 16.4826 35.2542 16.4826 12.7475 GPRESSAVG: 5916000 -4.6888 -16.0538 34.881 -15.8586 -21.8815 16.2859 35.797 16.165 12.8814 TIMING: 5916000 CPU: 15559.3, 0.00260804/step Wall: 15559.3, 0.00260804/step, 2.95867 hours remaining, 211.328125 MB of memory in use. ENERGY: 5916000 673.8004 1864.9324 1858.4106 99.0791 -213165.1148 18210.9773 0.0000 0.0000 34790.7175 -155667.1975 301.1859 -190457.9150 -155570.6993 299.0589 -97.6443 -67.0687 561915.1665 -4.5775 -4.5630 LDB: ============= START OF LOAD BALANCING ============== 15563.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15563.4 LDB: =============== DONE WITH MIGRATION ================ 15563.4 LDB: ============= START OF LOAD BALANCING ============== 15563.7 LDB: Largest compute 5798 load 0.027510 is 22.9% of average load 0.120282 LDB: Average compute 0.001355 is 1.1% of average load 0.120282 LDB: TIME 15563.7 LOAD: AVG 0.120282 MAX 0.171072 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.801 MB LDB: TIME 15563.7 LOAD: AVG 0.120282 MAX 0.171072 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 15563.7 LOAD: AVG 0.120282 MAX 0.171072 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15563.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15563.7 PRESSURE: 5917000 -123.443 129.497 -5.51114 129.497 -60.7545 90.8109 -5.51097 90.8107 79.0451 GPRESSURE: 5917000 -69.844 168.089 7.57682 74.8987 -3.36987 94.4214 -6.85807 62.5718 71.9808 PRESSAVG: 5917000 7.12663 3.08248 0.734589 3.08247 -21.7669 33.8248 0.734599 33.8248 21.5193 GPRESSAVG: 5917000 7.09603 3.23525 0.929415 2.76377 -21.8241 33.7032 0.491482 33.7008 21.4717 TIMING: 5917000 CPU: 15561.9, 0.00261572/step Wall: 15561.9, 0.00261572/step, 2.96666 hours remaining, 210.675781 MB of memory in use. ENERGY: 5917000 678.2924 1908.4540 1838.5854 103.0153 -212864.6688 18243.4054 0.0000 0.0000 34669.8731 -155423.0431 300.1398 -190092.9162 -155334.8830 299.6631 -35.0508 -0.4110 562367.9681 2.2930 2.2479 PRESSURE: 5918000 -15.3935 18.4013 116.946 18.4008 84.9447 30.9079 116.946 30.909 -259.586 GPRESSURE: 5918000 41.8038 3.49398 70.7715 98.4441 124.951 95.1818 174.864 75.6634 -250.211 PRESSAVG: 5918000 7.89432 -9.11415 42.831 -9.11415 15.9815 -0.00218684 42.831 -0.00217696 -17.0694 GPRESSAVG: 5918000 7.75715 -8.90934 42.8288 -9.24884 15.8273 -0.243487 43.0738 0.55202 -16.7999 TIMING: 5918000 CPU: 15564.5, 0.00260508/step Wall: 15564.5, 0.00260508/step, 2.95387 hours remaining, 210.675781 MB of memory in use. ENERGY: 5918000 648.5523 1881.4174 1823.2855 109.4704 -212340.9417 17995.2322 0.0000 0.0000 34453.2158 -155429.7681 298.2641 -189882.9839 -155339.3720 300.0104 -63.3449 -27.8186 563807.7057 2.2688 2.2615 PRESSURE: 5919000 252.496 -122.728 150.741 -122.728 166.302 154.302 150.741 154.302 -4.06492 GPRESSURE: 5919000 265.03 -140.683 111.631 -116.221 199.943 210.278 171.756 93.6191 52.6308 PRESSAVG: 5919000 -8.5387 13.0882 3.61108 13.0882 9.62724 44.7572 3.61106 44.7572 8.7408 GPRESSAVG: 5919000 -8.47562 13.1221 3.58055 13.3752 9.52733 45.0574 3.53873 44.3718 8.47928 TIMING: 5919000 CPU: 15567.1, 0.00261037/step Wall: 15567.1, 0.00261037/step, 2.95915 hours remaining, 210.675781 MB of memory in use. ENERGY: 5919000 661.1853 1943.7471 1827.4045 98.8966 -213227.5087 18424.4233 0.0000 0.0000 34513.3467 -155758.5051 298.7847 -190271.8518 -155664.6938 299.9098 138.2443 172.5347 561646.2054 3.2764 3.1770 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5920000 WRITING COORDINATES TO RESTART FILE AT STEP 5920000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5920000 -58.4424 72.7767 70.0663 72.776 106.42 145.549 70.0662 145.549 -259.353 GPRESSURE: 5920000 -45.3497 124.909 73.1965 40.4762 141.874 139.185 49.4317 112.887 -203.583 PRESSAVG: 5920000 -1.59175 -22.0193 11.4577 -22.0193 0.923581 9.23282 11.4577 9.23281 4.25736 GPRESSAVG: 5920000 -1.69426 -21.9346 11.8002 -22.187 1.19913 9.36534 11.18 9.29327 4.23976 TIMING: 5920000 CPU: 15569.8, 0.00268483/step Wall: 15569.8, 0.00268483/step, 3.0428 hours remaining, 210.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5920000 649.4804 1930.5845 1845.1915 109.3583 -213127.9990 18204.9082 0.0000 0.0000 34511.9567 -155876.5194 298.7727 -190388.4762 -155777.2723 298.7851 -70.4583 -35.6862 561694.9524 1.1964 1.2482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5920000 WRITING VELOCITIES TO RESTART FILE AT STEP 5920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15573.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15573.9 LDB: =============== DONE WITH MIGRATION ================ 15573.9 LDB: ============= START OF LOAD BALANCING ============== 15574.2 LDB: Largest compute 5798 load 0.027863 is 23.1% of average load 0.120420 LDB: Average compute 0.001357 is 1.1% of average load 0.120420 LDB: TIME 15574.2 LOAD: AVG 0.12042 MAX 0.172728 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.125 MB LDB: TIME 15574.2 LOAD: AVG 0.12042 MAX 0.172728 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: TIME 15574.2 LOAD: AVG 0.12042 MAX 0.172728 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: ============== END OF LOAD BALANCING =============== 15574.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15574.2 PRESSURE: 5921000 152.372 141.469 -128.946 141.469 -270.691 65.1582 -128.945 65.1604 -83.9507 GPRESSURE: 5921000 177.56 167.644 -39.689 141.017 -208.759 87.0365 -114.648 68.5861 -70.486 PRESSAVG: 5921000 -11.9131 -10.5942 -16.0279 -10.5942 9.16955 27.8197 -16.0279 27.8197 -2.44237 GPRESSAVG: 5921000 -12.1239 -11.0532 -16.3862 -10.3956 8.69534 27.6631 -15.9385 28.0461 -2.08704 TIMING: 5921000 CPU: 15572.4, 0.00262928/step Wall: 15572.4, 0.00262928/step, 2.97912 hours remaining, 212.925781 MB of memory in use. ENERGY: 5921000 686.8350 1946.0469 1829.4653 105.3788 -213250.0420 18180.4246 0.0000 0.0000 34900.7134 -155601.1780 302.1382 -190501.8914 -155513.7233 299.1142 -67.4234 -33.8951 560976.8929 -1.7286 -1.8385 PRESSURE: 5922000 142.653 -38.5033 -74.5562 -38.5029 -107.248 4.89111 -74.5557 4.89226 -176.072 GPRESSURE: 5922000 201.654 -2.22968 26.8189 -17.9654 -87.2001 17.0851 -119.527 26.8903 -168.38 PRESSAVG: 5922000 9.91836 -7.7936 -15.5916 -7.79359 34.6653 6.5513 -15.5916 6.55128 -38.0638 GPRESSAVG: 5922000 10.3183 -7.83138 -15.2229 -8.00597 34.765 6.64737 -15.4656 6.18925 -38.5183 TIMING: 5922000 CPU: 15575, 0.00260788/step Wall: 15575, 0.00260788/step, 2.95415 hours remaining, 213.128906 MB of memory in use. ENERGY: 5922000 636.2995 1837.8560 1857.8314 113.8034 -213343.0227 18168.5867 0.0000 0.0000 34638.5140 -156090.1317 299.8683 -190728.6457 -155992.5946 298.3422 -46.8889 -17.9756 560832.7386 2.1733 2.1883 PRESSURE: 5923000 387.307 164.761 46.3475 164.76 18.3693 -1.17687 46.3484 -1.17592 -141.48 GPRESSURE: 5923000 406.864 220.269 78.4316 92.7835 24.588 -23.5282 77.4605 -6.84863 -66.0607 PRESSAVG: 5923000 22.9533 -2.80114 2.12539 -2.80107 5.45097 -4.7125 2.12538 -4.71247 -15.1224 GPRESSAVG: 5923000 22.803 -2.72537 2.02737 -2.921 5.4167 -4.88874 2.15696 -4.4097 -14.8798 TIMING: 5923000 CPU: 15577.6, 0.00260099/step Wall: 15577.6, 0.00260099/step, 2.94563 hours remaining, 213.128906 MB of memory in use. ENERGY: 5923000 669.8912 1904.7761 1843.4471 122.8024 -213321.1538 18400.9584 0.0000 0.0000 34549.9673 -155829.3114 299.1017 -190379.2787 -155733.7903 298.7941 88.0655 121.7971 562324.6786 4.4273 4.4467 PRESSURE: 5924000 107.133 9.87062 -44.0283 9.87035 166.331 6.19682 -44.0281 6.19547 -96.3368 GPRESSURE: 5924000 179.462 60.9566 11.1584 53.4648 131.238 84.9556 1.01176 -42.1968 -42.4487 PRESSAVG: 5924000 15.1086 35.5739 -22.7905 35.5739 -9.00771 48.5192 -22.7905 48.5191 -12.2957 GPRESSAVG: 5924000 14.8935 36.0222 -22.5987 35.3147 -9.07619 48.5933 -22.8133 48.3984 -12.0849 TIMING: 5924000 CPU: 15580.2, 0.0025969/step Wall: 15580.2, 0.0025969/step, 2.94027 hours remaining, 213.128906 MB of memory in use. ENERGY: 5924000 641.4177 1894.3015 1852.0839 95.8153 -212961.1564 18440.3188 0.0000 0.0000 34322.3026 -155714.9166 297.1308 -190037.2192 -155618.4679 299.3319 59.0422 89.4171 562626.0349 -2.0649 -2.0892 LDB: ============= START OF LOAD BALANCING ============== 15584.4 LDB: ============== END OF LOAD BALANCING =============== 15584.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15584.4 LDB: ============= START OF LOAD BALANCING ============== 15584.6 LDB: Largest compute 5798 load 0.027036 is 22.5% of average load 0.120313 LDB: Average compute 0.001352 is 1.1% of average load 0.120313 LDB: TIME 15584.6 LOAD: AVG 0.120313 MAX 0.169185 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 15584.6 LOAD: AVG 0.120313 MAX 0.169185 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: TIME 15584.6 LOAD: AVG 0.120313 MAX 0.169185 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: ============== END OF LOAD BALANCING =============== 15584.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15584.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5925000 WRITING COORDINATES TO RESTART FILE AT STEP 5925000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5925000 -13.8788 4.48934 92.0341 4.49016 -73.74 -82.5464 92.0337 -82.5463 220.126 GPRESSURE: 5925000 -20.6425 -34.6358 147.493 -2.93416 -18.5599 -101.157 93.5376 -32.1377 269.345 PRESSAVG: 5925000 -26.6415 7.88581 5.01385 7.88578 42.1586 1.4168 5.01384 1.4168 -6.89407 GPRESSAVG: 5925000 -26.4955 7.69811 5.01797 8.22673 42.2487 1.57687 4.87705 1.75713 -7.33968 TIMING: 5925000 CPU: 15583.4, 0.00314771/step Wall: 15583.4, 0.00314771/step, 3.56303 hours remaining, 213.191406 MB of memory in use. ENERGY: 5925000 621.0053 1903.5394 1841.1029 107.7515 -213101.2504 18268.5779 0.0000 0.0000 34675.7847 -155683.4886 300.1909 -190359.2734 -155580.6673 299.6280 44.1691 76.7143 562364.6617 2.8743 2.8045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5925000 WRITING VELOCITIES TO RESTART FILE AT STEP 5925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5926000 268.568 2.41521 -26.6842 2.41524 52.6429 -266.416 -26.6845 -266.416 -84.4755 GPRESSURE: 5926000 258.348 -97.0641 18.0685 62.4759 67.7336 -225.823 -9.46574 -247.336 2.59462 PRESSAVG: 5926000 47.7457 -4.28557 27.4456 -4.28555 7.6082 35.0546 27.4456 35.0546 -41.8586 GPRESSAVG: 5926000 47.712 -4.17465 27.0245 -4.32613 7.58373 34.9251 27.7233 34.6266 -41.7756 TIMING: 5926000 CPU: 15586, 0.00262136/step Wall: 15586, 0.00262136/step, 2.96651 hours remaining, 213.191406 MB of memory in use. ENERGY: 5926000 632.8858 1858.4850 1835.1728 104.7527 -213255.9469 18385.3387 0.0000 0.0000 34590.0629 -155849.2490 299.4488 -190439.3118 -155757.0569 298.6624 78.9120 109.5588 562155.0952 4.4984 4.5067 PRESSURE: 5927000 -415.223 75.059 184.317 75.0603 -153.946 55.1595 184.317 55.1601 66.5143 GPRESSURE: 5927000 -399.211 12.0361 183.737 89.9594 -116.264 -6.76415 244.476 70.1658 118.962 PRESSAVG: 5927000 13.1505 -0.917648 25.4617 -0.917619 22.4752 18.2097 25.4617 18.2098 -20.4188 GPRESSAVG: 5927000 13.1872 -0.96158 25.4995 -1.18449 22.6253 18.0437 25.2738 18.5642 -20.7665 TIMING: 5927000 CPU: 15588.6, 0.00260027/step Wall: 15588.6, 0.00260027/step, 2.94191 hours remaining, 213.191406 MB of memory in use. ENERGY: 5927000 678.8624 1948.1002 1842.6714 95.4995 -212832.9151 18127.7444 0.0000 0.0000 34432.1960 -155707.8413 298.0822 -190140.0372 -155612.2389 298.6566 -167.5515 -132.1710 564224.0672 5.0690 5.0153 PRESSURE: 5928000 -65.403 3.59143 180.342 3.59079 134.999 -25.5261 180.343 -25.5265 -132.648 GPRESSURE: 5928000 -51.4477 96.275 109.806 -87.4992 159.209 -28.2411 211.188 11.01 -60.2986 PRESSAVG: 5928000 0.108585 -17.4824 23.4839 -17.4825 -26.1007 14.3676 23.4839 14.3676 20.241 GPRESSAVG: 5928000 -0.129449 -17.6433 23.4446 -17.4242 -26.0276 14.4845 24.0806 14.1775 20.5085 TIMING: 5928000 CPU: 15591.2, 0.0025987/step Wall: 15591.2, 0.0025987/step, 2.93942 hours remaining, 213.191406 MB of memory in use. ENERGY: 5928000 656.9954 1814.9139 1883.6719 110.0997 -212963.8064 18152.0071 0.0000 0.0000 34636.8833 -155709.2352 299.8542 -190346.1184 -155621.1925 298.8115 -21.0174 15.8210 562274.0793 -1.9171 -1.8828 LDB: ============= START OF LOAD BALANCING ============== 15595.3 LDB: ============== END OF LOAD BALANCING =============== 15595.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15595.3 LDB: ============= START OF LOAD BALANCING ============== 15595.6 LDB: Largest compute 5798 load 0.026257 is 21.8% of average load 0.120336 LDB: Average compute 0.001353 is 1.1% of average load 0.120336 LDB: TIME 15595.6 LOAD: AVG 0.120336 MAX 0.170713 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 15595.6 LOAD: AVG 0.120336 MAX 0.170713 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 15595.6 LOAD: AVG 0.120336 MAX 0.170713 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 15595.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15595.6 PRESSURE: 5929000 9.2394 199.419 7.1883 199.418 39.1326 113.966 7.18789 113.966 -116.05 GPRESSURE: 5929000 -3.17328 196.516 -5.77631 137.005 77.5241 149.084 47.4125 117.317 -41.6221 PRESSAVG: 5929000 -3.95118 12.8555 20.1346 12.8555 -10.0759 -16.4953 20.1346 -16.4953 27.2417 GPRESSAVG: 5929000 -3.88142 12.7686 20.647 12.9203 -10.1815 -16.3513 19.5268 -16.6405 27.2251 TIMING: 5929000 CPU: 15593.8, 0.00261058/step Wall: 15593.8, 0.00261058/step, 2.95214 hours remaining, 211.269531 MB of memory in use. ENERGY: 5929000 633.4039 1875.3899 1857.6777 106.9127 -213099.0410 18170.1676 0.0000 0.0000 34347.8085 -156107.6807 297.3516 -190455.4892 -156014.4987 298.7813 -22.5593 10.9096 562043.6331 4.4049 4.3874 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5930000 WRITING COORDINATES TO RESTART FILE AT STEP 5930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5930000 -49.962 -3.02705 -9.89519 -3.02695 -4.16828 -55.9494 -9.8948 -55.9486 1.20251 GPRESSURE: 5930000 12.139 -11.328 42.2704 -76.7303 -26.9755 -19.8597 -92.038 -199.935 61.17 PRESSAVG: 5930000 -0.976282 9.59295 -14.0402 9.59297 -9.17405 17.3383 -14.0402 17.3383 9.98149 GPRESSAVG: 5930000 -1.25872 9.85504 -14.2714 9.77022 -9.1749 16.9508 -13.9617 17.2974 9.95187 TIMING: 5930000 CPU: 15596.4, 0.00261729/step Wall: 15596.4, 0.00261729/step, 2.95899 hours remaining, 211.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5930000 657.3827 1883.1202 1870.1192 99.9246 -213091.0210 18093.6517 0.0000 0.0000 34710.5980 -155776.2246 300.4923 -190486.8227 -155689.3246 298.5271 -17.6426 15.4445 562572.8258 -0.0563 -0.1606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5930000 PRESSURE: 5931000 -141.214 47.7299 16.6792 47.7303 86.2527 -66.5047 16.678 -66.5052 129.334 GPRESSURE: 5931000 -119.356 -32.5847 -13.6219 54.5644 193.147 -73.4837 20.1707 -15.4266 104.947 PRESSAVG: 5931000 -0.828586 33.6953 7.49914 33.6953 20.0316 -21.0294 7.49916 -21.0294 -24.6164 GPRESSAVG: 5931000 -0.479681 33.6448 7.18658 33.8232 19.9036 -21.0998 7.78417 -20.98 -24.9923 TIMING: 5931000 CPU: 15599, 0.00260907/step Wall: 15599, 0.00260907/step, 2.94897 hours remaining, 211.472656 MB of memory in use. ENERGY: 5931000 668.9349 1875.6058 1873.7657 110.0162 -213043.1147 18304.5344 0.0000 0.0000 34605.1904 -155605.0673 299.5798 -190210.2578 -155509.7516 299.4346 24.7912 59.5792 563211.7870 -1.8045 -1.8561 PRESSURE: 5932000 0.20692 111.593 -37.0321 111.592 7.52548 -11.8408 -37.0311 -11.8403 136.211 GPRESSURE: 5932000 106.239 136.61 10.1434 67.2371 21.6927 71.3878 -63.351 -8.36735 116.879 PRESSAVG: 5932000 -13.7981 23.8985 -10.3004 23.8985 -3.23662 -28.336 -10.3003 -28.336 25.5283 GPRESSAVG: 5932000 -13.5754 24.0414 -10.3372 23.7591 -3.02384 -28.143 -10.1189 -28.2986 25.4841 TIMING: 5932000 CPU: 15601.6, 0.00260488/step Wall: 15601.6, 0.00260488/step, 2.94352 hours remaining, 211.472656 MB of memory in use. ENERGY: 5932000 660.5089 1950.5384 1863.0766 113.8223 -212822.5123 18190.6673 0.0000 0.0000 34470.4030 -155573.4959 298.4129 -190043.8989 -155485.8892 299.8834 47.9811 81.6034 561744.3637 2.8312 2.9616 LDB: ============= START OF LOAD BALANCING ============== 15605.8 LDB: ============== END OF LOAD BALANCING =============== 15605.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15605.8 LDB: ============= START OF LOAD BALANCING ============== 15606 LDB: Largest compute 5798 load 0.027731 is 23.0% of average load 0.120379 LDB: Average compute 0.001354 is 1.1% of average load 0.120379 LDB: TIME 15606 LOAD: AVG 0.120379 MAX 0.169663 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 15606 LOAD: AVG 0.120379 MAX 0.169663 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 15606 LOAD: AVG 0.120379 MAX 0.169663 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15606 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15606 PRESSURE: 5933000 235.403 -26.0043 32.1321 -26.0039 -79.5731 -22.8762 32.1331 -22.876 5.15313 GPRESSURE: 5933000 187.308 -38.8332 -40.5249 -24.179 -12.1898 -52.1534 97.4661 35.4901 93.0897 PRESSAVG: 5933000 -54.5849 69.7035 -35.8191 69.7034 15.0067 16.8716 -35.8191 16.8716 27.1153 GPRESSAVG: 5933000 -54.9464 69.7319 -35.6604 70.061 14.9768 16.7731 -36.0522 16.7121 27.372 TIMING: 5933000 CPU: 15604.2, 0.00261312/step Wall: 15604.2, 0.00261312/step, 2.9521 hours remaining, 210.757812 MB of memory in use. ENERGY: 5933000 637.1457 1837.1970 1878.7883 125.8271 -213254.1179 18334.3089 0.0000 0.0000 34663.9759 -155776.8750 300.0887 -190440.8510 -155673.4801 299.2375 53.6608 89.4027 562174.8113 -4.1543 -4.1992 PRESSURE: 5934000 106.053 3.42507 14.2696 3.4254 -62.2025 -191.495 14.2683 -191.493 294.769 GPRESSURE: 5934000 182.254 -18.8492 93.2186 39.1722 -32.7194 -184.564 -50.3214 -200.677 282.966 PRESSAVG: 5934000 4.68799 25.3166 -9.30983 25.3166 7.45967 -3.74455 -9.30987 -3.74456 -13.5974 GPRESSAVG: 5934000 5.04031 25.2683 -9.07129 24.9677 7.21853 -3.6393 -9.35896 -3.66994 -13.7796 TIMING: 5934000 CPU: 15606.8, 0.00259928/step Wall: 15606.8, 0.00259928/step, 2.93574 hours remaining, 210.957031 MB of memory in use. ENERGY: 5934000 663.4173 1848.9587 1852.4749 103.6522 -213237.1243 18446.7340 0.0000 0.0000 34492.3943 -155829.4929 298.6033 -190321.8872 -155733.9293 298.8918 112.8733 144.1666 563941.5632 -0.4832 -0.5069 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5935000 WRITING COORDINATES TO RESTART FILE AT STEP 5935000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5935000 -108.625 -2.81951 -85.0764 -2.81979 -35.5449 -103.873 -85.0763 -103.873 -149.337 GPRESSURE: 5935000 -72.5664 -35.5807 -3.63998 -37.8582 -17.8663 -11.1986 -83.3449 -141.76 -100.006 PRESSAVG: 5935000 -15.2649 -11.4562 -21.1001 -11.4562 17.8913 -4.21451 -21.1 -4.21452 4.0983 GPRESSAVG: 5935000 -15.0731 -11.8841 -21.3724 -11.2967 18.0727 -4.21297 -20.939 -4.30805 3.7656 TIMING: 5935000 CPU: 15609.5, 0.00269852/step Wall: 15609.5, 0.00269852/step, 3.04708 hours remaining, 210.957031 MB of memory in use. ENERGY: 5935000 630.3264 1854.2555 1845.8350 102.7741 -212867.0939 18060.4452 0.0000 0.0000 34752.7724 -155620.6851 300.8574 -190373.4575 -155527.4673 298.4710 -97.8354 -63.4796 562745.6612 2.2416 2.2551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5935000 WRITING VELOCITIES TO RESTART FILE AT STEP 5935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5936000 19.7617 27.9365 -94.4675 27.9359 7.60035 170.436 -94.4678 170.435 73.8557 GPRESSURE: 5936000 25.4648 -62.8321 -93.6342 57.5536 80.3374 247.613 -88.7978 131.584 105.372 PRESSAVG: 5936000 -36.4307 9.75374 -0.568406 9.75373 6.75337 2.85044 -0.568407 2.85042 24.2364 GPRESSAVG: 5936000 -36.7109 10.1055 -0.201875 9.46974 6.63247 2.77374 -0.864863 2.60324 24.4609 TIMING: 5936000 CPU: 15612.1, 0.00260573/step Wall: 15612.1, 0.00260573/step, 2.94158 hours remaining, 210.957031 MB of memory in use. ENERGY: 5936000 650.7028 1924.4071 1859.5528 108.6694 -213209.0296 18244.9998 0.0000 0.0000 34481.0825 -155939.6153 298.5054 -190420.6978 -155851.4201 298.8344 33.7393 70.3912 561251.3204 -1.8136 -1.8725 LDB: ============= START OF LOAD BALANCING ============== 15616.3 LDB: ============== END OF LOAD BALANCING =============== 15616.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15616.3 LDB: ============= START OF LOAD BALANCING ============== 15616.6 LDB: Largest compute 5798 load 0.027755 is 23.0% of average load 0.120617 LDB: Average compute 0.001352 is 1.1% of average load 0.120617 LDB: TIME 15616.6 LOAD: AVG 0.120617 MAX 0.171479 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 15616.6 LOAD: AVG 0.120617 MAX 0.171479 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 15616.6 LOAD: AVG 0.120617 MAX 0.171479 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 15616.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15616.6 PRESSURE: 5937000 -338.792 43.508 65.0558 43.5067 37.4237 13.653 65.0564 13.6543 239.308 GPRESSURE: 5937000 -221.342 48.0225 24.8583 100.867 4.77022 55.3178 89.5148 81.7415 259.166 PRESSAVG: 5937000 -40.1637 10.8194 -8.16675 10.8193 24.7927 8.50307 -8.16676 8.50303 22.7739 GPRESSAVG: 5937000 -40.0923 10.6837 -8.36148 10.9815 24.7709 8.04619 -7.6478 8.96492 22.7748 TIMING: 5937000 CPU: 15614.8, 0.00262496/step Wall: 15614.8, 0.00262496/step, 2.96255 hours remaining, 210.757812 MB of memory in use. ENERGY: 5937000 653.4733 1862.5597 1854.8675 104.6348 -213111.0988 18234.7342 0.0000 0.0000 34611.7329 -155789.0964 299.6364 -190400.8293 -155693.4262 298.3568 -20.6867 14.1980 564047.0250 2.4676 2.4844 PRESSURE: 5938000 14.1653 81.5055 -6.0732 81.5049 88.0347 40.999 -6.07416 40.9988 -91.5479 GPRESSURE: 5938000 36.7694 102.809 -10.2933 37.0091 123.824 41.4122 -16.1142 9.59813 -57.3243 PRESSAVG: 5938000 32.4339 -2.58686 3.8587 -2.58689 -36.2289 -1.01283 3.85873 -1.01281 3.81019 GPRESSAVG: 5938000 32.2612 -2.47773 3.46289 -3.06745 -35.7088 -0.385383 3.58411 -1.54819 3.77021 TIMING: 5938000 CPU: 15617.4, 0.00261795/step Wall: 15617.4, 0.00261795/step, 2.95392 hours remaining, 210.757812 MB of memory in use. ENERGY: 5938000 644.8365 1859.0767 1878.0021 124.5444 -213268.9346 18313.7296 0.0000 0.0000 34331.3293 -156117.4161 297.2090 -190448.7453 -156020.7421 298.6647 3.5507 34.4231 562115.9465 0.0051 0.1075 PRESSURE: 5939000 -92.0476 56.7333 28.9163 56.7333 -211.143 72.5211 28.9169 72.5204 15.6107 GPRESSURE: 5939000 -85.3668 93.8133 36.0341 48.4377 -171.476 99.2432 78.0266 92.7523 65.3015 PRESSAVG: 5939000 -16.424 1.49818 -5.34938 1.49816 11.1273 -5.90425 -5.34937 -5.90419 22.2273 GPRESSAVG: 5939000 -16.3463 1.33603 -5.42088 1.82159 10.7998 -6.00659 -4.94545 -5.66128 22.4652 TIMING: 5939000 CPU: 15620, 0.00261089/step Wall: 15620, 0.00261089/step, 2.94523 hours remaining, 210.757812 MB of memory in use. ENERGY: 5939000 629.3261 1891.3174 1845.2121 105.1005 -213047.8517 17982.9216 0.0000 0.0000 34512.4188 -156081.5552 298.7767 -190593.9740 -155993.9544 298.6122 -95.8600 -63.8471 560989.7740 5.6435 5.6396 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5940000 WRITING COORDINATES TO RESTART FILE AT STEP 5940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5940000 -197.621 56.3769 39.7888 56.3759 385.06 -128.935 39.7886 -128.934 8.88124 GPRESSURE: 5940000 -142.044 32.442 116.279 67.4217 401.459 -12.2693 31.0158 -207.845 28.5456 PRESSAVG: 5940000 -25.8899 16.2939 -9.84791 16.2939 57.8235 -2.49038 -9.8479 -2.49036 -30.966 GPRESSAVG: 5940000 -25.9618 16.1048 -9.20815 16.7007 57.9777 -2.58524 -10.3134 -2.29661 -31.1697 TIMING: 5940000 CPU: 15622.6, 0.00262383/step Wall: 15622.6, 0.00262383/step, 2.9591 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5940000 636.9448 1903.7572 1847.1504 107.1786 -212844.4222 18102.9375 0.0000 0.0000 34266.5703 -155979.8834 296.6483 -190246.4537 -155890.0645 298.1159 65.4401 95.9869 561332.1273 0.3225 0.2821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5940000 LDB: ============= START OF LOAD BALANCING ============== 15626.8 LDB: ============== END OF LOAD BALANCING =============== 15626.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15626.8 LDB: ============= START OF LOAD BALANCING ============== 15627 LDB: Largest compute 5798 load 0.027647 is 23.0% of average load 0.120374 LDB: Average compute 0.001357 is 1.1% of average load 0.120374 LDB: TIME 15627 LOAD: AVG 0.120374 MAX 0.170407 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 15627 LOAD: AVG 0.120374 MAX 0.170407 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 15627 LOAD: AVG 0.120374 MAX 0.170407 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15627 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15627 PRESSURE: 5941000 120.71 77.7455 -118.697 77.7467 243.998 -22.5707 -118.697 -22.5692 83.4174 GPRESSURE: 5941000 161.732 150.96 -53.9759 -11.6019 293.472 124.866 -182.391 -107.707 95.6515 PRESSAVG: 5941000 2.41735 4.8167 -3.15887 4.81663 -12.8501 30.2326 -3.15887 30.2326 10.4244 GPRESSAVG: 5941000 2.26233 5.15899 -3.53379 4.67134 -12.8642 30.366 -2.94494 30.3058 10.3788 TIMING: 5941000 CPU: 15625.3, 0.00262456/step Wall: 15625.3, 0.00262456/step, 2.95919 hours remaining, 211.328125 MB of memory in use. ENERGY: 5941000 640.0173 1820.7825 1840.2249 117.7702 -213272.6578 18485.3049 0.0000 0.0000 34409.3755 -155959.1824 297.8846 -190368.5580 -155866.5837 298.2190 149.3749 183.6186 562615.5163 -0.0028 -0.0743 PRESSURE: 5942000 -48.8811 81.2138 -55.9777 81.2139 -259.789 -100.652 -55.978 -100.652 -70.8529 GPRESSURE: 5942000 12.2975 50.5446 -61.5313 35.716 -220.667 -22.4376 -68.406 -134.728 -63.3914 PRESSAVG: 5942000 28.3007 -10.4626 -5.99264 -10.4626 1.2747 -24.3934 -5.99264 -24.3934 -33.5731 GPRESSAVG: 5942000 28.1559 -10.7415 -5.90038 -10.633 1.35119 -24.3297 -5.90551 -24.6824 -33.6253 TIMING: 5942000 CPU: 15627.9, 0.0026095/step Wall: 15627.9, 0.0026095/step, 2.94148 hours remaining, 211.398438 MB of memory in use. ENERGY: 5942000 628.8583 1837.5895 1838.7708 108.1197 -213125.7488 18118.7755 0.0000 0.0000 34480.3822 -156113.2528 298.4993 -190593.6350 -156015.9820 298.3897 -126.5077 -90.5869 562527.0353 -1.3326 -1.3727 PRESSURE: 5943000 195.734 6.79539 -195.603 6.796 52.8279 22.4599 -195.604 22.4598 1.83224 GPRESSURE: 5943000 181.355 -22.5657 -96.8263 -5.47176 131.731 94.0579 -243.198 57.4999 25.3922 PRESSAVG: 5943000 -2.48835 -19.1637 1.13803 -19.1637 6.56908 -16.3818 1.13802 -16.3818 10.6683 GPRESSAVG: 5943000 -2.49382 -19.0291 1.09486 -18.9451 6.51751 -16.4637 0.581517 -16.1086 10.7553 TIMING: 5943000 CPU: 15630.5, 0.00261058/step Wall: 15630.5, 0.00261058/step, 2.94198 hours remaining, 211.398438 MB of memory in use. ENERGY: 5943000 630.1205 1863.9654 1848.4018 104.0444 -212985.2891 18381.1561 0.0000 0.0000 34566.6264 -155590.9745 299.2459 -190157.6008 -155495.0178 299.0084 83.4649 112.8262 562469.5566 4.9163 4.9263 PRESSURE: 5944000 7.11865 -22.3751 74.9785 -22.3754 -64.7035 114.585 74.978 114.585 -133.612 GPRESSURE: 5944000 -21.8068 37.3866 -21.8642 -39.6766 10.1929 79.6449 36.6776 109.54 -80.5886 PRESSAVG: 5944000 8.47033 -3.41071 -10.8799 -3.41067 16.0638 17.6081 -10.8799 17.608 -21.6731 GPRESSAVG: 5944000 8.3395 -3.51932 -11.4302 -3.45928 16.4011 17.1446 -10.6784 17.8049 -21.6469 TIMING: 5944000 CPU: 15633.1, 0.00260819/step Wall: 15633.1, 0.00260819/step, 2.93856 hours remaining, 211.398438 MB of memory in use. ENERGY: 5944000 659.9008 1910.3504 1841.7743 113.4738 -212565.6043 17944.8363 0.0000 0.0000 34497.5204 -155597.7483 298.6477 -190095.2687 -155506.1432 299.7830 -63.7322 -30.7342 562126.4798 0.9537 1.0312 LDB: ============= START OF LOAD BALANCING ============== 15637.2 LDB: ============== END OF LOAD BALANCING =============== 15637.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15637.2 LDB: ============= START OF LOAD BALANCING ============== 15637.5 LDB: Largest compute 5798 load 0.028128 is 23.4% of average load 0.120420 LDB: Average compute 0.001356 is 1.1% of average load 0.120420 LDB: TIME 15637.5 LOAD: AVG 0.12042 MAX 0.172444 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.355 MB LDB: TIME 15637.5 LOAD: AVG 0.12042 MAX 0.172444 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.359 MB LDB: TIME 15637.5 LOAD: AVG 0.12042 MAX 0.172444 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15637.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15637.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5945000 WRITING COORDINATES TO RESTART FILE AT STEP 5945000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5945000 -69.8462 41.9534 -150.398 41.9537 -62.4745 -79.5149 -150.397 -79.5159 55.4308 GPRESSURE: 5945000 9.32924 50.3953 -96.5073 10.9183 -36.592 -120.998 -155.195 -170.6 42.841 PRESSAVG: 5945000 3.74243 1.38948 3.21508 1.38949 6.46372 3.86261 3.2151 3.86255 -15.7445 GPRESSAVG: 5945000 4.11293 1.76033 3.53706 1.14323 6.12726 4.04408 3.34985 3.64627 -15.887 TIMING: 5945000 CPU: 15635.7, 0.00264014/step Wall: 15635.7, 0.00264014/step, 2.97382 hours remaining, 211.324219 MB of memory in use. ENERGY: 5945000 617.5869 1868.3142 1837.8910 117.3431 -212987.8063 18123.6210 0.0000 0.0000 34347.6166 -156075.4334 297.3500 -190423.0500 -155974.2967 299.0433 -25.6300 5.1928 561927.4823 -1.8461 -1.8823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5945000 WRITING VELOCITIES TO RESTART FILE AT STEP 5945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5946000 -187.695 -12.9876 53.167 -12.9871 -160.798 -82.1751 53.1678 -82.1758 125.033 GPRESSURE: 5946000 -123.201 -13.6287 -17.534 -30.2546 -95.6576 -114.484 71.1655 -97.0966 93.4349 PRESSAVG: 5946000 12.6704 -0.735178 -27.1302 -0.735193 -13.7178 -3.44801 -27.1302 -3.44794 14.8011 GPRESSAVG: 5946000 12.64 -1.19054 -26.8944 -0.575164 -13.7313 -3.35558 -27.3003 -3.80269 15.1412 TIMING: 5946000 CPU: 15638.3, 0.00261566/step Wall: 15638.3, 0.00261566/step, 2.94552 hours remaining, 211.324219 MB of memory in use. ENERGY: 5946000 632.4255 1903.7408 1826.4421 95.6292 -213399.6292 18374.0900 0.0000 0.0000 34484.9926 -156082.3090 298.5392 -190567.3016 -155990.2072 298.2379 -74.4863 -41.8078 562330.9788 4.5845 4.6833 PRESSURE: 5947000 -43.1089 78.3791 -74.2587 78.3778 256.336 -114.427 -74.2593 -114.427 23.3642 GPRESSURE: 5947000 -0.0151411 80.675 -102.141 51.5605 240.726 -154.825 -122.18 -51.1705 99.6755 PRESSAVG: 5947000 -1.7233 12.2368 -5.51903 12.2368 -3.4378 -31.0331 -5.519 -31.0331 2.92121 GPRESSAVG: 5947000 -1.88532 12.1473 -5.60421 12.2215 -3.1292 -31.3687 -5.45363 -30.6651 2.86719 TIMING: 5947000 CPU: 15641, 0.00261439/step Wall: 15641, 0.00261439/step, 2.94337 hours remaining, 211.324219 MB of memory in use. ENERGY: 5947000 633.7502 1893.4965 1868.1600 102.4471 -213197.9126 18387.3181 0.0000 0.0000 34354.1858 -155958.5549 297.4068 -190312.7407 -155861.9503 298.4629 78.8637 113.4620 561938.1796 -0.7466 -0.7158 PRESSURE: 5948000 -221.136 -61.4495 -102.345 -61.449 8.52709 188.65 -102.344 188.65 -270.513 GPRESSURE: 5948000 -241.07 24.4214 -118.52 -94.2276 111.239 177.844 -18.8871 83.2483 -256.058 PRESSAVG: 5948000 13.2039 1.85196 -35.0508 1.85194 10.9447 0.00942316 -35.0508 0.00948328 -5.76426 GPRESSAVG: 5948000 13.0967 1.84143 -34.8823 1.74543 10.965 -0.207464 -35.3134 -0.175676 -5.65965 TIMING: 5948000 CPU: 15643.6, 0.00261252/step Wall: 15643.6, 0.00261252/step, 2.94053 hours remaining, 211.324219 MB of memory in use. ENERGY: 5948000 617.7147 1876.2494 1844.8501 102.9759 -212883.7177 18081.6127 0.0000 0.0000 34347.3148 -156013.0001 297.3473 -190360.3149 -155915.1670 298.3053 -161.0405 -128.6294 563903.4788 6.1281 6.1340 LDB: ============= START OF LOAD BALANCING ============== 15647.7 LDB: ============== END OF LOAD BALANCING =============== 15647.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15647.7 LDB: ============= START OF LOAD BALANCING ============== 15648 LDB: Largest compute 5797 load 0.025858 is 21.5% of average load 0.120333 LDB: Average compute 0.001362 is 1.1% of average load 0.120333 LDB: TIME 15648 LOAD: AVG 0.120333 MAX 0.171623 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 15648 LOAD: AVG 0.120333 MAX 0.171623 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 15648 LOAD: AVG 0.120333 MAX 0.171623 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15648 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15648 PRESSURE: 5949000 -108.518 212.384 -60.4539 212.385 -216.936 109.037 -60.4541 109.037 -181.202 GPRESSURE: 5949000 -42.2344 104.08 -110.722 216.51 -195.372 132.494 -80.2432 20.6402 -176.597 PRESSAVG: 5949000 -12.9534 -13.618 -20.0959 -13.618 25.6724 -2.50232 -20.0959 -2.50239 -4.48289 GPRESSAVG: 5949000 -13.1966 -13.7388 -20.1475 -13.209 25.5861 -2.18282 -19.5165 -2.26893 -4.42943 TIMING: 5949000 CPU: 15646.2, 0.00261911/step Wall: 15646.2, 0.00261911/step, 2.94723 hours remaining, 210.046875 MB of memory in use. ENERGY: 5949000 646.3114 1909.9168 1835.4425 102.2183 -213055.4359 18144.6269 0.0000 0.0000 34442.4393 -155974.4807 298.1708 -190416.9200 -155880.8259 298.5125 -168.8853 -138.0678 563323.2444 2.7454 2.6533 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5950000 WRITING COORDINATES TO RESTART FILE AT STEP 5950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5950000 52.1955 73.1824 -59.2204 73.1819 -99.2124 29.5751 -59.2215 29.5744 115.27 GPRESSURE: 5950000 44.4307 17.547 -96.7976 22.2636 -61.4069 58.437 -100.223 -110.087 179.656 PRESSAVG: 5950000 -34.3463 -12.9139 37.1174 -12.9139 -2.67889 -7.06125 37.1175 -7.06126 44.2389 GPRESSAVG: 5950000 -33.928 -12.7891 36.905 -13.0132 -2.89447 -7.03296 36.706 -7.67241 44.102 TIMING: 5950000 CPU: 15648.9, 0.0026767/step Wall: 15648.9, 0.0026767/step, 3.01129 hours remaining, 210.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5950000 613.0786 1865.0584 1841.7366 113.2612 -212739.5818 18081.0053 0.0000 0.0000 34427.1630 -155798.2787 298.0386 -190225.4416 -155707.3726 298.2837 22.7511 54.2267 561869.8184 2.4046 2.4265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5950000 PRESSURE: 5951000 163.138 -22.1501 -59.8639 -22.1495 117.664 -59.1698 -59.8638 -59.1706 -66.8099 GPRESSURE: 5951000 234.283 -35.7631 -28.8828 -51.4306 123.542 -62.0236 -83.8647 16.7779 -31.887 PRESSAVG: 5951000 4.29522 -26.2363 8.18728 -26.2362 8.15472 16.1867 8.18723 16.1867 -9.98104 GPRESSAVG: 5951000 4.14435 -25.9852 8.39361 -26.0912 8.25045 16.8688 8.30213 16.2238 -10.0359 TIMING: 5951000 CPU: 15651.5, 0.00261314/step Wall: 15651.5, 0.00261314/step, 2.93906 hours remaining, 210.246094 MB of memory in use. ENERGY: 5951000 651.8907 1849.4029 1831.4331 115.9203 -213075.2012 18327.7149 0.0000 0.0000 34559.4375 -155739.4019 299.1837 -190298.8394 -155646.6555 299.4356 71.3307 108.6460 560613.2913 0.8230 0.7863 PRESSURE: 5952000 -283.638 -76.1823 -51.5626 -76.1821 289.733 -48.459 -51.5636 -48.4594 11.4956 GPRESSURE: 5952000 -231.727 -84.4641 -8.8745 -58.9685 257.36 -89.8533 -114.918 -43.5799 81.7323 PRESSAVG: 5952000 -28.186 -17.0036 12.5683 -17.0036 14.3782 10.1997 12.5684 10.1997 10.1819 GPRESSAVG: 5952000 -28.2862 -17.0371 12.5489 -16.9282 14.3583 9.71973 12.5218 10.5871 10.3693 TIMING: 5952000 CPU: 15654.1, 0.00260118/step Wall: 15654.1, 0.00260118/step, 2.92488 hours remaining, 210.246094 MB of memory in use. ENERGY: 5952000 649.4010 1908.1774 1833.5358 117.7155 -213186.5482 18348.2660 0.0000 0.0000 34654.5928 -155674.8598 300.0075 -190329.4525 -155587.2678 298.9037 5.8638 35.7884 562120.8899 -1.2086 -1.1862 LDB: ============= START OF LOAD BALANCING ============== 15658.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15658.2 LDB: =============== DONE WITH MIGRATION ================ 15658.2 LDB: ============= START OF LOAD BALANCING ============== 15658.5 LDB: Largest compute 5798 load 0.026410 is 21.9% of average load 0.120434 LDB: Average compute 0.001359 is 1.1% of average load 0.120434 LDB: TIME 15658.5 LOAD: AVG 0.120434 MAX 0.172132 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.613 MB LDB: TIME 15658.5 LOAD: AVG 0.120434 MAX 0.172132 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.684 MB LDB: TIME 15658.5 LOAD: AVG 0.120434 MAX 0.172132 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.684 MB LDB: ============== END OF LOAD BALANCING =============== 15658.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15658.5 PRESSURE: 5953000 156.816 -54.4515 38.5933 -54.4513 20.2504 31.7528 38.5925 31.7518 -87.755 GPRESSURE: 5953000 196.166 -92.7956 66.4365 -56.648 96.2886 64.7787 -23.348 51.4873 -106.302 PRESSAVG: 5953000 -1.66073 -10.507 50.5246 -10.507 22.3815 14.204 50.5246 14.2039 -17.8934 GPRESSAVG: 5953000 -1.62811 -10.8484 50.2095 -10.3129 22.2986 14.2748 50.7108 14.4239 -17.6041 TIMING: 5953000 CPU: 15656.7, 0.00262209/step Wall: 15656.7, 0.00262209/step, 2.94767 hours remaining, 210.945312 MB of memory in use. ENERGY: 5953000 624.6748 1893.4305 1852.5515 110.9081 -212917.0785 18063.4088 0.0000 0.0000 34738.2567 -155633.8480 300.7318 -190372.1047 -155539.9940 299.7285 29.7704 62.0511 560834.9360 0.9425 1.0221 PRESSURE: 5954000 -249.943 53.6839 -241.537 53.6836 -102.02 -12.3969 -241.537 -12.3973 85.4776 GPRESSURE: 5954000 -257.507 -16.6245 -170.464 24.9993 -32.5907 39.9374 -279.581 -45.4286 124.257 PRESSAVG: 5954000 -30.6379 -9.40892 12.1477 -9.40891 -10.4473 -4.56936 12.1477 -4.56935 23.4981 GPRESSAVG: 5954000 -30.6727 -9.10592 12.6148 -9.25501 -10.3907 -4.88112 11.7258 -4.39783 23.6729 TIMING: 5954000 CPU: 15659.3, 0.00260596/step Wall: 15659.3, 0.00260596/step, 2.92881 hours remaining, 210.945312 MB of memory in use. ENERGY: 5954000 667.6219 1829.5265 1802.7216 98.5537 -212897.4843 18033.4956 0.0000 0.0000 34813.7046 -155651.8603 301.3849 -190465.5649 -155555.1416 299.8092 -88.8282 -55.2799 561463.0835 -5.8624 -5.7968 PRESSURE: 5955000 -145.208 103.537 77.4082 103.536 -70.9424 -27.2965 77.4077 -27.2951 74.6238 GPRESSURE: 5955000 -137.685 98.2433 32.7862 84.7262 -65.8893 45.7351 29.8699 -76.7918 169.452 PRESSAVG: 5955000 -38.2329 8.20707 -12.8507 8.20707 -7.21903 -23.2875 -12.8507 -23.2875 35.4383 GPRESSAVG: 5955000 -38.1525 8.09397 -12.7611 8.0431 -7.41217 -23.2228 -12.6916 -23.4993 35.4067 TIMING: 5955000 CPU: 15661.9, 0.00260752/step Wall: 15661.9, 0.00260752/step, 2.92984 hours remaining, 210.945312 MB of memory in use. ENERGY: 5955000 602.8302 1894.4716 1846.1935 114.8785 -212633.8335 18047.7945 0.0000 0.0000 34509.9230 -155617.7420 298.7551 -190127.6650 -155519.0555 299.1691 -47.1757 -11.3740 560796.5641 -3.3379 -3.3860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5955000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5955000 WRITING COORDINATES TO RESTART FILE AT STEP 5955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5956000 81.3057 -47.4428 -51.9019 -47.4434 -131.272 89.2486 -51.9022 89.247 -104.928 GPRESSURE: 5956000 104.26 -150.864 -59.733 -64.7708 -47.9978 198.971 -47.3087 30.3498 -109.556 PRESSAVG: 5956000 -40.5626 -17.7741 -35.209 -17.7741 0.988817 -4.09609 -35.209 -4.09619 36.587 GPRESSAVG: 5956000 -40.6807 -18.5254 -35.8261 -17.2322 1.11676 -4.11003 -34.8955 -4.0132 36.533 TIMING: 5956000 CPU: 15664.7, 0.0027948/step Wall: 15664.7, 0.0027948/step, 3.13949 hours remaining, 210.945312 MB of memory in use. ENERGY: 5956000 629.4288 1929.3772 1839.6398 106.1575 -212692.6906 18007.5937 0.0000 0.0000 34443.1570 -155737.3367 298.1771 -190180.4937 -155645.9607 299.0032 -51.6316 -17.7644 563073.4229 -0.9956 -1.0103 LDB: ============= START OF LOAD BALANCING ============== 15668.8 LDB: ============== END OF LOAD BALANCING =============== 15668.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15668.9 LDB: ============= START OF LOAD BALANCING ============== 15669.1 LDB: Largest compute 5798 load 0.026820 is 22.3% of average load 0.120374 LDB: Average compute 0.001356 is 1.1% of average load 0.120374 LDB: TIME 15669.1 LOAD: AVG 0.120374 MAX 0.169679 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 15669.1 LOAD: AVG 0.120374 MAX 0.169679 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 15669.1 LOAD: AVG 0.120374 MAX 0.169679 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: ============== END OF LOAD BALANCING =============== 15669.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15669.1 PRESSURE: 5957000 -3.52579 -78.8767 160.868 -78.8768 -146.919 -22.7762 160.868 -22.7765 -89.854 GPRESSURE: 5957000 -13.8378 -10.0541 179.828 -89.1266 -78.1782 -110.807 96.6269 20.7828 -54.5162 PRESSAVG: 5957000 2.94549 -20.2225 9.13652 -20.2225 -20.3993 -5.95684 9.13652 -5.95689 17.2913 GPRESSAVG: 5957000 2.86816 -19.6704 9.04387 -20.4973 -20.4381 -5.64699 9.42871 -6.03302 17.3697 TIMING: 5957000 CPU: 15667.3, 0.00262133/step Wall: 15667.3, 0.00262133/step, 2.9439 hours remaining, 212.480469 MB of memory in use. ENERGY: 5957000 632.7115 1872.4199 1854.0071 107.8534 -213501.1922 18194.3302 0.0000 0.0000 34613.6309 -156226.2391 299.6529 -190839.8700 -156134.1098 298.8311 -80.0996 -48.8441 561613.0222 -0.0541 -0.0667 PRESSURE: 5958000 129.654 31.8409 25.7444 31.8397 208.547 -87.9677 25.744 -87.9668 22.2969 GPRESSURE: 5958000 238.155 -16.9602 36.4777 -11.0025 211.051 -8.72032 51.4694 -83.7628 26.3527 PRESSAVG: 5958000 -22.2798 -42.305 20.3145 -42.305 35.9808 -18.944 20.3145 -18.944 4.78728 GPRESSAVG: 5958000 -22.0048 -42.3896 20.6367 -42.484 35.9094 -18.6752 19.9156 -18.8952 4.70663 TIMING: 5958000 CPU: 15669.9, 0.00261017/step Wall: 15669.9, 0.00261017/step, 2.93064 hours remaining, 212.824219 MB of memory in use. ENERGY: 5958000 665.5321 1847.3901 1830.7222 114.7157 -213268.0356 18269.3309 0.0000 0.0000 34632.6971 -155907.6476 299.8179 -190540.3447 -155812.8041 298.5126 120.1661 158.5196 560444.6012 6.1627 6.2038 PRESSURE: 5959000 14.8378 -2.31028 -43.5004 -2.31181 -133.165 60.8295 -43.4991 60.8301 -75.6876 GPRESSURE: 5959000 22.3664 8.37827 -56.183 -34.2325 -135.22 135.826 72.485 -3.06912 16.7475 PRESSAVG: 5959000 -6.56787 11.7817 8.69959 11.7817 -14.7448 29.4693 8.69959 29.4693 19.2481 GPRESSAVG: 5959000 -6.56948 11.5508 8.62992 12.4129 -14.904 29.3985 8.52794 29.1983 19.239 TIMING: 5959000 CPU: 15672.5, 0.0026013/step Wall: 15672.5, 0.0026013/step, 2.91996 hours remaining, 212.824219 MB of memory in use. ENERGY: 5959000 606.4012 1843.8970 1863.0096 98.1766 -212923.6594 18196.3914 0.0000 0.0000 34480.7090 -155835.0746 298.5021 -190315.7836 -155733.1466 299.1039 -64.6715 -32.0354 562637.9783 -0.6882 -0.7448 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5960000 WRITING COORDINATES TO RESTART FILE AT STEP 5960000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5960000 15.9049 19.75 -85.7761 19.751 -46.5484 70.7023 -85.7764 70.7025 -36.4679 GPRESSURE: 5960000 30.2441 61.609 -75.4501 -5.6262 -32.9169 91.4296 -60.8679 71.929 29.9112 PRESSAVG: 5960000 3.67901 8.2502 -31.8858 8.2502 18.7166 7.77735 -31.8859 7.77737 -13.5904 GPRESSAVG: 5960000 3.66188 8.42521 -31.6341 7.65808 18.5821 7.96963 -32.0174 7.69971 -13.7292 TIMING: 5960000 CPU: 15675.1, 0.00260723/step Wall: 15675.1, 0.00260723/step, 2.92589 hours remaining, 212.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5960000 677.3303 1891.5526 1821.2977 108.6369 -213159.2476 18319.8059 0.0000 0.0000 34604.9558 -155735.6685 299.5778 -190340.6243 -155641.7048 299.4118 -22.3704 9.0795 563659.7432 2.9351 2.8383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5960000 WRITING VELOCITIES TO RESTART FILE AT STEP 5960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15679.3 LDB: ============== END OF LOAD BALANCING =============== 15679.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15679.3 LDB: ============= START OF LOAD BALANCING ============== 15679.6 LDB: Largest compute 5798 load 0.027221 is 22.6% of average load 0.120360 LDB: Average compute 0.001365 is 1.1% of average load 0.120360 LDB: TIME 15679.6 LOAD: AVG 0.12036 MAX 0.169376 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 15679.6 LOAD: AVG 0.12036 MAX 0.169376 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 15679.6 LOAD: AVG 0.12036 MAX 0.169376 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15679.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15679.6 PRESSURE: 5961000 94.5543 -57.0471 -153.067 -57.0461 -61.5603 136.757 -153.067 136.758 -116.824 GPRESSURE: 5961000 139.128 -22.9533 -103.883 13.1129 -53.2821 139.72 -208.224 152.609 -71.2479 PRESSAVG: 5961000 20.5776 -10.4177 -16.5228 -10.4177 37.14 22.9082 -16.5228 22.9082 -62.3394 GPRESSAVG: 5961000 20.5279 -10.2519 -16.5601 -10.4112 37.1886 22.8207 -16.4889 23.3431 -62.6101 TIMING: 5961000 CPU: 15677.8, 0.00263753/step Wall: 15677.8, 0.00263753/step, 2.95916 hours remaining, 211.527344 MB of memory in use. ENERGY: 5961000 682.2023 1898.5894 1829.7989 115.8913 -213228.5117 18327.3171 0.0000 0.0000 34964.2009 -155410.5118 302.6878 -190374.7127 -155312.6994 300.0379 -27.9433 4.8660 561560.1765 -1.5406 -1.6312 PRESSURE: 5962000 -36.0576 -10.2672 -60.8783 -10.2677 -165.724 -182.031 -60.8782 -182.031 52.4859 GPRESSURE: 5962000 27.0071 -54.987 -140.8 51.745 -116.872 -88.179 -22.2439 -125.627 33.77 PRESSAVG: 5962000 2.93336 -36.348 -18.8793 -36.348 -2.15916 19.446 -18.8793 19.446 -0.96905 GPRESSAVG: 5962000 2.68507 -36.0483 -18.8806 -36.4895 -2.00045 19.6088 -18.8878 19.2726 -0.836121 TIMING: 5962000 CPU: 15680.4, 0.00260745/step Wall: 15680.4, 0.00260745/step, 2.92469 hours remaining, 211.726562 MB of memory in use. ENERGY: 5962000 636.2567 1931.8448 1868.3171 95.6366 -212853.6617 18119.5186 0.0000 0.0000 34586.6548 -155615.4331 299.4193 -190202.0879 -155515.8499 300.1255 -49.7652 -18.6983 562849.3806 -0.0650 -0.0505 PRESSURE: 5963000 7.28671 104.317 112.524 104.318 7.43342 -31.9392 112.523 -31.9386 -93.1402 GPRESSURE: 5963000 11.1111 64.7452 235.805 123.661 88.6217 -135.101 40.2266 -16.7923 -83.9229 PRESSAVG: 5963000 -30.9398 11.8988 -28.0068 11.8988 22.7046 40.5087 -28.0069 40.5088 -4.66967 GPRESSAVG: 5963000 -31.0233 11.7393 -27.6784 12.0791 22.7003 40.287 -28.2527 40.3591 -4.6762 TIMING: 5963000 CPU: 15683, 0.00260486/step Wall: 15683, 0.00260486/step, 2.92107 hours remaining, 211.726562 MB of memory in use. ENERGY: 5963000 633.4535 1877.4332 1829.7957 105.1275 -212982.3400 18126.9736 0.0000 0.0000 34464.8901 -155944.6665 298.3652 -190409.5566 -155844.6212 298.8857 -26.1400 5.2700 561503.6754 -4.3016 -4.3331 PRESSURE: 5964000 -165.471 -136.402 110.581 -136.404 -79.3428 -162.874 110.58 -162.875 -257.177 GPRESSURE: 5964000 -164.428 -43.6702 -14.918 -123.924 -34.1671 -97.6599 125.856 -169.062 -196.515 PRESSAVG: 5964000 5.82483 36.9496 -0.427836 36.9496 -18.8921 -4.02469 -0.427831 -4.02469 12.5133 GPRESSAVG: 5964000 6.00529 37.2585 -0.575665 36.8784 -19.076 -3.84034 -0.344389 -3.60826 12.7052 TIMING: 5964000 CPU: 15685.6, 0.00260351/step Wall: 15685.6, 0.00260351/step, 2.91882 hours remaining, 211.726562 MB of memory in use. ENERGY: 5964000 657.6872 1937.8255 1842.5883 102.6614 -212870.5415 17856.4700 0.0000 0.0000 34608.0680 -155865.2411 299.6047 -190473.3091 -155771.5214 298.3734 -167.3304 -131.7034 560671.5127 -0.1846 -0.1218 LDB: ============= START OF LOAD BALANCING ============== 15689.7 LDB: ============== END OF LOAD BALANCING =============== 15689.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15689.7 LDB: ============= START OF LOAD BALANCING ============== 15690 LDB: Largest compute 5798 load 0.025599 is 21.3% of average load 0.120311 LDB: Average compute 0.001360 is 1.1% of average load 0.120311 LDB: TIME 15690 LOAD: AVG 0.120311 MAX 0.169314 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 15690 LOAD: AVG 0.120311 MAX 0.169314 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 15690 LOAD: AVG 0.120311 MAX 0.169314 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: ============== END OF LOAD BALANCING =============== 15690 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15690 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5965000 WRITING COORDINATES TO RESTART FILE AT STEP 5965000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5965000 -274.226 69.6998 -107.583 69.6992 99.9981 42.8416 -107.582 42.8433 -34.3982 GPRESSURE: 5965000 -227.868 55.309 -125.844 45.1616 134.431 1.01827 -102.463 100.388 -18.0315 PRESSAVG: 5965000 30.4646 -37.669 -0.766081 -37.669 1.39061 -5.48048 -0.766074 -5.4805 -21.5903 GPRESSAVG: 5965000 30.62 -38.4263 -1.14879 -37.0462 1.49466 -5.65743 -0.59744 -5.3031 -21.7822 TIMING: 5965000 CPU: 15688.3, 0.00271534/step Wall: 15688.3, 0.00271534/step, 3.04345 hours remaining, 212.160156 MB of memory in use. ENERGY: 5965000 637.6352 1869.3466 1829.0861 99.4246 -212531.8689 18056.9917 0.0000 0.0000 34325.7205 -155713.6643 297.1604 -190039.3848 -155623.4620 298.8092 -69.5421 -37.1563 563800.7546 3.4216 3.4441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5965000 WRITING VELOCITIES TO RESTART FILE AT STEP 5965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5966000 -30.5787 -47.6744 -7.67685 -47.6751 -11.599 -58.1199 -7.67834 -58.1206 -213.876 GPRESSURE: 5966000 -44.1617 -135.275 -48.0403 -9.57898 34.733 4.5062 -40.9382 62.1296 -160.383 PRESSAVG: 5966000 32.0741 22.6029 -9.73864 22.6029 18.8624 -18.8853 -9.73864 -18.8853 -61.5831 GPRESSAVG: 5966000 31.9954 22.8404 -9.30342 22.4298 18.666 -18.8337 -9.54576 -19.0301 -61.4149 TIMING: 5966000 CPU: 15690.9, 0.00260856/step Wall: 15690.9, 0.00260856/step, 2.92303 hours remaining, 212.160156 MB of memory in use. ENERGY: 5966000 660.2710 1881.2570 1839.5034 109.5305 -212532.1784 17916.3995 0.0000 0.0000 34479.9146 -155645.3024 298.4953 -190125.2170 -155551.9337 299.2137 -85.3514 -56.6037 562621.3012 -3.5489 -3.5845 PRESSURE: 5967000 -22.8262 -101.704 -51.1962 -101.703 -83.255 72.9663 -51.1964 72.9672 -223.314 GPRESSURE: 5967000 13.5494 -224.588 -33.4524 7.55059 -92.772 94.241 -166.687 124.809 -169.937 PRESSAVG: 5967000 -4.10926 -17.3975 -5.8464 -17.3976 11.0901 -22.2324 -5.84638 -22.2324 -9.03226 GPRESSAVG: 5967000 -4.42635 -17.4267 -5.76786 -17.2998 11.3038 -22.7032 -6.36573 -22.1014 -9.1011 TIMING: 5967000 CPU: 15693.5, 0.00260924/step Wall: 15693.5, 0.00260924/step, 2.92307 hours remaining, 212.160156 MB of memory in use. ENERGY: 5967000 637.1899 1816.8094 1848.7502 121.6916 -212406.1389 17958.8912 0.0000 0.0000 34585.4849 -155437.3216 299.4092 -190022.8066 -155347.7333 299.6842 -109.7985 -83.0530 563989.5642 -0.6838 -0.7412 PRESSURE: 5968000 -61.1343 27.0558 -49.4113 27.0554 -198.866 -232.369 -49.4104 -232.369 -213.655 GPRESSURE: 5968000 -41.8573 82.2762 -1.97775 25.513 -184.275 -124.964 -11.1277 -282.73 -152.839 PRESSAVG: 5968000 32.527 -8.77863 -27.9426 -8.77865 -27.3119 13.3851 -27.9426 13.3851 11.3927 GPRESSAVG: 5968000 32.8591 -8.49919 -28.1376 -9.237 -27.221 13.8113 -27.6561 13.0699 11.2099 TIMING: 5968000 CPU: 15696.1, 0.00261202/step Wall: 15696.1, 0.00261202/step, 2.92546 hours remaining, 212.160156 MB of memory in use. ENERGY: 5968000 658.5774 1893.6378 1889.9501 111.6432 -212869.4868 17939.2031 0.0000 0.0000 34769.0070 -155607.4682 300.9980 -190376.4752 -155509.6439 299.6901 -157.8851 -126.3237 561353.1347 5.5360 5.6160 LDB: ============= START OF LOAD BALANCING ============== 15700.3 LDB: ============== END OF LOAD BALANCING =============== 15700.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15700.3 LDB: ============= START OF LOAD BALANCING ============== 15700.6 LDB: Largest compute 5798 load 0.027078 is 22.5% of average load 0.120354 LDB: Average compute 0.001363 is 1.1% of average load 0.120354 LDB: TIME 15700.6 LOAD: AVG 0.120354 MAX 0.170621 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.023 MB LDB: TIME 15700.6 LOAD: AVG 0.120354 MAX 0.170621 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: TIME 15700.6 LOAD: AVG 0.120354 MAX 0.170621 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15700.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15700.6 PRESSURE: 5969000 -225.523 -39.8447 -148.68 -39.845 28.7281 -180.884 -148.68 -180.883 -57.0428 GPRESSURE: 5969000 -180.046 -69.8723 -74.9994 -36.3981 55.6129 -181.653 -141.309 -159.799 -28.647 PRESSAVG: 5969000 -8.02367 -18.9573 -10.9657 -18.9572 11.8772 -6.40022 -10.9657 -6.40023 6.25613 GPRESSAVG: 5969000 -8.04993 -18.8823 -10.9307 -18.9519 11.9765 -6.47923 -10.8522 -6.04705 6.18142 TIMING: 5969000 CPU: 15698.8, 0.00262901/step Wall: 15698.8, 0.002629/step, 2.94376 hours remaining, 214.097656 MB of memory in use. ENERGY: 5969000 642.8426 1893.1530 1863.0466 108.7829 -212852.7462 18098.4629 0.0000 0.0000 34692.7919 -155553.6663 300.3382 -190246.4582 -155464.6148 299.3974 -84.6127 -51.0267 561200.5957 3.3699 3.3693 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5970000 WRITING COORDINATES TO RESTART FILE AT STEP 5970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5970000 -47.8152 143.286 71.4255 143.286 152.774 -97.2878 71.424 -97.2882 54.3122 GPRESSURE: 5970000 41.9055 140.344 96.348 123.149 188.581 -163.336 -12.655 -87.1823 32.0989 PRESSAVG: 5970000 5.37261 10.2085 -6.35968 10.2085 11.2893 31.6797 -6.35964 31.6797 -6.65207 GPRESSAVG: 5970000 5.44495 10.2087 -6.63986 10.0384 11.23 31.497 -6.49494 31.4724 -6.21916 TIMING: 5970000 CPU: 15701.6, 0.00280914/step Wall: 15701.6, 0.00280914/step, 3.14468 hours remaining, 214.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5970000 667.9916 1842.8320 1852.7087 109.2760 -213406.1590 18511.7258 0.0000 0.0000 34631.3197 -155790.3052 299.8060 -190421.6248 -155694.9212 299.2256 53.0904 87.5286 563133.3551 3.3366 3.4853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5970000 WRITING VELOCITIES TO RESTART FILE AT STEP 5970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5971000 71.131 -187.507 103.016 -187.506 55.7083 -77.745 103.017 -77.7453 233.251 GPRESSURE: 5971000 83.4511 -179.541 96.4823 -125.865 88.3153 -22.1453 56.3098 -14.7238 292.894 PRESSAVG: 5971000 -5.59035 3.87621 7.30056 3.87622 3.46386 25.1095 7.30056 25.1095 22.0949 GPRESSAVG: 5971000 -5.77803 3.86633 7.49732 3.96437 3.4643 25.1854 7.32337 25.1354 22.2183 TIMING: 5971000 CPU: 15704.2, 0.00261777/step Wall: 15704.2, 0.00261777/step, 2.92972 hours remaining, 214.097656 MB of memory in use. ENERGY: 5971000 633.0016 1906.9570 1832.3385 102.9691 -213188.8304 18427.7714 0.0000 0.0000 34516.8153 -155768.9774 298.8147 -190285.7928 -155676.2736 299.1883 120.0302 154.8869 562606.5913 6.6561 6.6348 PRESSURE: 5972000 126.142 -97.605 -29.2298 -97.6047 48.2087 -43.073 -29.2291 -43.073 50.1506 GPRESSURE: 5972000 169.18 -185.167 -86.1276 -16.3328 48.4743 -82.7402 -18.9937 -52.6347 100.287 PRESSAVG: 5972000 60.7166 -15.7282 -31.2767 -15.7281 -29.3989 -19.1502 -31.2767 -19.1501 -17.9119 GPRESSAVG: 5972000 60.8427 -15.3471 -31.2392 -16.0073 -29.2309 -19.5964 -31.686 -18.8357 -17.9178 TIMING: 5972000 CPU: 15706.8, 0.00261617/step Wall: 15706.8, 0.00261617/step, 2.92721 hours remaining, 214.097656 MB of memory in use. ENERGY: 5972000 662.5523 1906.0199 1836.2009 110.8790 -213067.3970 18211.3456 0.0000 0.0000 34431.6533 -155908.7461 298.0775 -190340.3993 -155813.8218 299.3829 74.8337 105.9804 560211.9584 4.4686 4.5647 LDB: ============= START OF LOAD BALANCING ============== 15711 LDB: ============== END OF LOAD BALANCING =============== 15711 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15711 LDB: ============= START OF LOAD BALANCING ============== 15711.2 LDB: Largest compute 5798 load 0.027013 is 22.4% of average load 0.120452 LDB: Average compute 0.001362 is 1.1% of average load 0.120452 LDB: TIME 15711.2 LOAD: AVG 0.120452 MAX 0.167823 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.367 MB LDB: TIME 15711.2 LOAD: AVG 0.120452 MAX 0.167823 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.367 MB LDB: TIME 15711.2 LOAD: AVG 0.120452 MAX 0.167823 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.367 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15711.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15711.2 PRESSURE: 5973000 -44.5161 -51.1673 39.5391 -51.1678 -49.5613 -107.273 39.5395 -107.273 -45.2405 GPRESSURE: 5973000 -6.87465 -90.9695 101.436 -128.601 -26.7326 -161.106 59.2524 -74.1861 -11.9468 PRESSAVG: 5973000 38.3797 -0.608706 -6.57177 -0.608708 -11.3246 -15.1408 -6.57178 -15.1408 -30.8526 GPRESSAVG: 5973000 38.2176 -0.828428 -6.92046 -0.497598 -11.3215 -14.7073 -6.39887 -15.609 -30.9111 TIMING: 5973000 CPU: 15709.4, 0.00263102/step Wall: 15709.4, 0.00263102/step, 2.94309 hours remaining, 212.359375 MB of memory in use. ENERGY: 5973000 650.9736 1916.4926 1834.2089 100.3329 -212659.2974 18093.0732 0.0000 0.0000 34640.1917 -155424.0245 299.8828 -190064.2161 -155336.7434 298.6781 -46.4393 -15.1847 561469.9226 -1.2658 -1.3383 PRESSURE: 5974000 -71.2304 45.289 -155.828 45.2875 15.3978 147.002 -155.829 147.002 -185.553 GPRESSURE: 5974000 -38.271 58.6967 -154.674 94.3091 52.1701 52.5667 -136.156 229.645 -156.961 PRESSAVG: 5974000 -31.5889 11.8739 -17.7078 11.8739 -24.2229 -12.7589 -17.7078 -12.7589 44.006 GPRESSAVG: 5974000 -31.3108 11.7435 -17.2096 11.8634 -24.702 -13.0419 -17.9711 -12.3772 44.0865 TIMING: 5974000 CPU: 15712.1, 0.00262508/step Wall: 15712.1, 0.00262508/step, 2.93571 hours remaining, 212.359375 MB of memory in use. ENERGY: 5974000 656.3555 1894.1573 1855.1346 103.4561 -212754.1059 18069.8623 0.0000 0.0000 34793.9018 -155381.2384 301.2135 -190175.1401 -155288.8699 300.0270 -80.4621 -47.6875 563500.4325 -3.9353 -3.9754 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5975000 WRITING COORDINATES TO RESTART FILE AT STEP 5975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5975000 26.1236 97.7737 -36.7493 97.7734 68.3368 61.1878 -36.7486 61.1871 -202.536 GPRESSURE: 5975000 67.3013 41.236 -45.6732 131.717 104.493 7.88023 -28.8216 76.5921 -195.049 PRESSAVG: 5975000 52.7813 -26.7834 -4.63414 -26.7833 -1.50367 -14.426 -4.63415 -14.426 -41.784 GPRESSAVG: 5975000 52.5067 -26.9467 -5.10516 -26.5635 -1.4339 -14.3854 -4.29393 -14.5041 -41.6963 TIMING: 5975000 CPU: 15714.7, 0.00263466/step Wall: 15714.7, 0.00263466/step, 2.9457 hours remaining, 212.359375 MB of memory in use. ENERGY: 5975000 652.2123 1880.5101 1842.8174 109.3691 -212622.3894 18194.2332 0.0000 0.0000 34485.9241 -155457.3230 298.5473 -189943.2472 -155360.8178 299.8531 -36.0252 -7.7517 564025.1489 3.1645 3.1255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5975000 PRESSURE: 5976000 -155.077 4.13743 -135.935 4.13699 48.7024 28.266 -135.938 28.2663 152.43 GPRESSURE: 5976000 -92.0226 -16.7745 -172.878 2.20483 58.7953 83.4984 -27.2235 4.30248 177.943 PRESSAVG: 5976000 73.949 -8.09561 6.7331 -8.09558 -10.4094 -12.0702 6.73308 -12.0702 -52.9881 GPRESSAVG: 5976000 73.9819 -7.83909 7.05316 -8.03852 -10.3145 -11.7473 6.9499 -12.0353 -53.3637 TIMING: 5976000 CPU: 15717.3, 0.00261639/step Wall: 15717.3, 0.00261639/step, 2.92454 hours remaining, 212.359375 MB of memory in use. ENERGY: 5976000 649.2455 1921.7282 1850.5082 99.6003 -212666.6527 18300.2642 0.0000 0.0000 34628.6299 -155216.6764 299.7827 -189845.3063 -155117.2724 300.5677 15.3519 48.2387 565163.7819 3.5171 3.4346 LDB: ============= START OF LOAD BALANCING ============== 15721.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15721.5 LDB: =============== DONE WITH MIGRATION ================ 15721.5 LDB: ============= START OF LOAD BALANCING ============== 15721.7 LDB: Largest compute 5797 load 0.026643 is 22.1% of average load 0.120361 LDB: Average compute 0.001358 is 1.1% of average load 0.120361 LDB: TIME 15721.7 LOAD: AVG 0.120361 MAX 0.169942 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.512 MB LDB: TIME 15721.7 LOAD: AVG 0.120361 MAX 0.169942 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 15721.7 LOAD: AVG 0.120361 MAX 0.169942 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: ============== END OF LOAD BALANCING =============== 15721.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15721.7 PRESSURE: 5977000 -209.522 -125.642 -43.209 -125.641 -47.893 -8.76159 -43.2084 -8.76256 -177.747 GPRESSURE: 5977000 -228.197 -77.111 -0.363537 -160.352 17.5022 120.06 -12.2484 -90.5227 -133.108 PRESSAVG: 5977000 -12.5303 -37.5485 -17.1068 -37.5485 7.6568 24.2125 -17.1068 24.2125 38.4891 GPRESSAVG: 5977000 -12.534 -38.1176 -17.021 -37.6251 7.51786 24.1368 -17.3176 24.4838 38.597 TIMING: 5977000 CPU: 15720, 0.00263077/step Wall: 15720, 0.00263077/step, 2.93989 hours remaining, 212.023438 MB of memory in use. ENERGY: 5977000 636.4698 1901.5209 1850.4580 119.0320 -212634.2110 18110.0468 0.0000 0.0000 34838.4041 -155178.2793 301.5987 -190016.6834 -155071.7206 300.6194 -145.0540 -114.6007 565584.1339 11.2052 11.1936 PRESSURE: 5978000 -48.4058 -21.6592 -36.4243 -21.6585 -18.8893 16.6408 -36.4234 16.6428 59.9207 GPRESSURE: 5978000 -7.03094 -34.9533 -47.6838 -89.2256 -0.719126 48.0593 -65.1213 29.5868 113.848 PRESSAVG: 5978000 7.61146 -24.3558 13.1057 -24.3558 3.03626 10.0002 13.1057 10.0002 -1.17193 GPRESSAVG: 5978000 7.62463 -24.0919 12.9259 -24.671 3.02274 10.1608 13.2239 9.91056 -1.34179 TIMING: 5978000 CPU: 15722.6, 0.00261383/step Wall: 15722.6, 0.00261383/step, 2.92023 hours remaining, 212.222656 MB of memory in use. ENERGY: 5978000 650.5927 1802.0671 1840.6975 103.9799 -212595.4721 18204.4308 0.0000 0.0000 34564.2154 -155429.4887 299.2251 -189993.7041 -155340.2220 300.2690 -2.4581 35.3661 562933.0789 3.1586 3.1019 PRESSURE: 5979000 16.5118 -36.2023 179.272 -36.2022 -48.4699 1.29232 179.272 1.29131 166.475 GPRESSURE: 5979000 5.05676 -116.812 174.839 38.25 37.5693 25.9307 202.52 -12.7199 170.526 PRESSAVG: 5979000 26.9631 -26.5189 -17.7897 -26.5189 -14.986 -19.5969 -17.7897 -19.5969 -15.8303 GPRESSAVG: 5979000 27.1692 -26.4614 -17.586 -26.3384 -15.1597 -19.6571 -17.8047 -19.3207 -15.7891 TIMING: 5979000 CPU: 15725.2, 0.00260817/step Wall: 15725.2, 0.00260817/step, 2.91319 hours remaining, 212.222656 MB of memory in use. ENERGY: 5979000 612.5548 1866.9817 1856.7764 106.8947 -212766.7850 18141.2015 0.0000 0.0000 34633.0453 -155549.3307 299.8209 -190182.3760 -155461.2565 299.6177 44.8389 71.0508 561634.1199 -1.2844 -1.2599 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5980000 WRITING COORDINATES TO RESTART FILE AT STEP 5980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5980000 62.8137 -19.4997 8.63097 -19.4985 -164.083 -191.538 8.63133 -191.538 -55.7218 GPRESSURE: 5980000 60.7984 -57.8386 52.3714 -40.3769 -161.604 -146.18 20.4143 -107.389 36.6144 PRESSAVG: 5980000 11.7921 -54.2155 11.1104 -54.2155 -6.16503 -9.30506 11.1104 -9.30505 -0.261787 GPRESSAVG: 5980000 11.6241 -54.2119 11.3885 -54.6638 -6.01525 -9.67767 10.8126 -9.37678 -0.244569 TIMING: 5980000 CPU: 15727.8, 0.00266264/step Wall: 15727.8, 0.00266264/step, 2.97329 hours remaining, 212.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5980000 635.5732 1762.6620 1834.9347 102.2689 -212906.3577 18219.2226 0.0000 0.0000 34428.7992 -155922.8972 298.0528 -190351.6963 -155827.6477 299.4240 -52.3303 -21.3970 561624.6177 1.7884 1.7881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5980000 WRITING VELOCITIES TO RESTART FILE AT STEP 5980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15732 LDB: ============== END OF LOAD BALANCING =============== 15732 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15732 LDB: ============= START OF LOAD BALANCING ============== 15732.3 LDB: Largest compute 5797 load 0.026024 is 21.6% of average load 0.120360 LDB: Average compute 0.001364 is 1.1% of average load 0.120360 LDB: TIME 15732.3 LOAD: AVG 0.12036 MAX 0.169742 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.352 MB LDB: TIME 15732.3 LOAD: AVG 0.12036 MAX 0.169742 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: TIME 15732.3 LOAD: AVG 0.12036 MAX 0.169742 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: ============== END OF LOAD BALANCING =============== 15732.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15732.3 PRESSURE: 5981000 14.5688 33.9369 51.8914 33.9353 -42.8041 84.5862 51.8926 84.5864 134.471 GPRESSURE: 5981000 46.1272 -0.369111 88.669 83.7472 19.8363 13.0149 -6.23748 166.44 127.84 PRESSAVG: 5981000 15.019 -20.5434 -1.09324 -20.5434 -14.0286 -9.25201 -1.09326 -9.25205 3.60293 GPRESSAVG: 5981000 15.2247 -20.8955 -1.13785 -20.2129 -14.0245 -8.86317 -1.34982 -9.1316 3.67889 TIMING: 5981000 CPU: 15730.5, 0.00262914/step Wall: 15730.5, 0.00262914/step, 2.93515 hours remaining, 212.093750 MB of memory in use. ENERGY: 5981000 661.7535 1934.5222 1822.3249 106.9619 -212725.4699 18057.7238 0.0000 0.0000 34577.2526 -155564.9309 299.3379 -190142.1835 -155475.8570 299.5065 35.4120 64.6013 561330.3755 1.5311 1.6263 PRESSURE: 5982000 -131.211 100.75 -60.6784 100.749 -333.185 -63.607 -60.6796 -63.6071 -204.236 GPRESSURE: 5982000 -130.94 154.569 -42.2123 118.611 -258.84 -79.4219 -21.0274 -113.925 -179.117 PRESSAVG: 5982000 -7.69541 14.127 29.2106 14.127 -16.2318 -24.3323 29.2106 -24.3323 32.7497 GPRESSAVG: 5982000 -8.09699 14.1554 29.0354 14.2207 -16.2922 -24.4643 28.8893 -24.806 32.9155 TIMING: 5982000 CPU: 15733.1, 0.00261958/step Wall: 15733.1, 0.00261958/step, 2.92374 hours remaining, 212.093750 MB of memory in use. ENERGY: 5982000 631.4991 1891.3367 1864.7907 106.8563 -212791.8867 17884.0503 0.0000 0.0000 34643.2409 -155770.1126 299.9092 -190413.3536 -155672.9300 299.6701 -222.8772 -189.6323 562634.4641 2.9408 2.8421 PRESSURE: 5983000 28.6632 -39.433 -16.6875 -39.4339 349.55 -58.4156 -16.6872 -58.4145 31.1807 GPRESSURE: 5983000 84.0507 -46.9015 -30.9102 -34.0037 422.493 -34.6049 51.4237 -5.91486 12.0989 PRESSAVG: 5983000 -16.4252 -9.0853 -11.9618 -9.08529 33.6701 0.0193149 -11.9618 0.0193222 4.88273 GPRESSAVG: 5983000 -16.0897 -9.00025 -12.0389 -9.04467 33.648 -0.285026 -11.6086 0.263941 4.66607 TIMING: 5983000 CPU: 15735.7, 0.00261739/step Wall: 15735.7, 0.00261739/step, 2.92057 hours remaining, 212.093750 MB of memory in use. ENERGY: 5983000 675.5840 1881.2654 1818.1242 104.6717 -213311.3051 18448.4175 0.0000 0.0000 34588.0612 -155795.1811 299.4315 -190383.2422 -155701.2286 299.2453 136.4647 172.8810 560585.9924 7.3759 7.4081 PRESSURE: 5984000 -35.9048 -231.438 -7.43919 -231.439 -30.1081 184.696 -7.4393 184.695 -147.275 GPRESSURE: 5984000 19.2165 -285.626 -57.793 -259.343 20.4904 174.917 -12.3296 189.308 -160.989 PRESSAVG: 5984000 -31.1723 1.96339 0.907552 1.96342 25.1896 3.19673 0.907568 3.19672 6.03759 GPRESSAVG: 5984000 -31.4834 2.02642 0.987017 1.30641 25.2486 3.47915 1.09773 2.93411 6.25289 TIMING: 5984000 CPU: 15738.3, 0.00261897/step Wall: 15738.3, 0.00261897/step, 2.9216 hours remaining, 212.093750 MB of memory in use. ENERGY: 5984000 668.2471 1885.1255 1827.4052 108.7773 -213234.5364 18214.7561 0.0000 0.0000 34410.6658 -156119.5594 297.8958 -190530.2251 -156024.3678 298.8518 -71.0960 -40.4272 561691.3614 0.0183 0.0060 LDB: ============= START OF LOAD BALANCING ============== 15742.5 LDB: ============== END OF LOAD BALANCING =============== 15742.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15742.5 LDB: ============= START OF LOAD BALANCING ============== 15742.7 LDB: Largest compute 5798 load 0.026380 is 21.9% of average load 0.120340 LDB: Average compute 0.001365 is 1.1% of average load 0.120340 LDB: TIME 15742.7 LOAD: AVG 0.12034 MAX 0.170528 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 15742.7 LOAD: AVG 0.12034 MAX 0.170528 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 15742.7 LOAD: AVG 0.12034 MAX 0.170528 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: ============== END OF LOAD BALANCING =============== 15742.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15742.7 PRESSURE: 5985000 -236.93 83.3911 52.1954 83.3909 42.0659 70.6373 52.1956 70.6366 -60.3412 GPRESSURE: 5985000 -164.291 97.8785 80.4492 -7.48452 105.726 76.8313 97.7319 96.6946 -105.696 PRESSAVG: 5985000 1.89733 -13.0173 -15.7627 -13.0173 31.8207 31.9943 -15.7627 31.9943 -7.36262 GPRESSAVG: 5985000 2.12629 -13.1642 -15.5211 -12.7283 31.747 31.8863 -15.8614 32.4909 -7.62512 TIMING: 5985000 CPU: 15741, 0.00263104/step Wall: 15741, 0.00263104/step, 2.93434 hours remaining, 212.230469 MB of memory in use. ENERGY: 5985000 630.3379 1922.7774 1838.5980 109.8734 -213524.2809 18283.8303 0.0000 0.0000 34503.2667 -156235.5972 298.6974 -190738.8639 -156149.2992 297.9919 -85.0683 -54.7538 561797.0593 8.7851 8.7494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5985000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5985000 WRITING COORDINATES TO RESTART FILE AT STEP 5985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5986000 -156.233 59.1869 78.8516 59.1873 246.414 27.3104 78.8522 27.3094 148.452 GPRESSURE: 5986000 -82.7644 -8.8901 55.8045 129.52 219.679 -7.79943 45.6867 74.5083 184.42 PRESSAVG: 5986000 30.3784 -10.7549 1.97048 -10.7549 -43.0091 9.14629 1.97047 9.14629 28.8804 GPRESSAVG: 5986000 30.1067 -10.5652 1.71413 -11.1097 -43.1499 8.81503 1.91389 8.87656 29.0061 TIMING: 5986000 CPU: 15743.6, 0.0026587/step Wall: 15743.6, 0.0026587/step, 2.96445 hours remaining, 212.433594 MB of memory in use. ENERGY: 5986000 646.7283 1913.2109 1841.6861 106.5469 -213008.4051 18255.0694 0.0000 0.0000 34722.3557 -155522.8079 300.5941 -190245.1635 -155426.9171 298.7992 79.5443 107.1114 562174.5178 5.4166 5.3209 PRESSURE: 5987000 -269.054 211.566 143.858 211.567 -61.2504 34.0714 143.857 34.0717 -5.7257 GPRESSURE: 5987000 -200.428 66.1641 178.869 213.643 -80.4709 -64.1038 141.905 45.1452 36.3538 PRESSAVG: 5987000 -39.3464 10.0671 21.564 10.0672 -6.84582 -2.5291 21.564 -2.52914 32.8823 GPRESSAVG: 5987000 -39.1483 10.1776 22.0641 10.4706 -6.5843 -2.38058 21.4353 -2.68639 32.4493 TIMING: 5987000 CPU: 15746.2, 0.00261701/step Wall: 15746.2, 0.00261701/step, 2.91724 hours remaining, 212.433594 MB of memory in use. ENERGY: 5987000 631.7032 1875.7981 1861.1328 110.3314 -212775.7992 18050.4184 0.0000 0.0000 34641.5602 -155604.8551 299.8946 -190246.4153 -155502.3553 299.7517 -112.0101 -81.5151 564074.9086 -4.4366 -4.4278 PRESSURE: 5988000 -243.163 90.1892 4.27495 90.1887 66.8778 -195.197 4.27451 -195.197 -6.02868 GPRESSURE: 5988000 -154.207 -31.969 -30.6783 98.8584 114.904 -189.294 -2.69427 -194.92 -44.3941 PRESSAVG: 5988000 -2.80305 -12.7282 -26.0821 -12.7282 -9.53145 -0.511814 -26.0821 -0.511831 21.1318 GPRESSAVG: 5988000 -3.08001 -13.0162 -26.7205 -12.8866 -9.44691 -0.441272 -25.6808 -0.172446 21.2653 TIMING: 5988000 CPU: 15748.8, 0.00261565/step Wall: 15748.8, 0.00261565/step, 2.91499 hours remaining, 212.433594 MB of memory in use. ENERGY: 5988000 626.3988 1945.7615 1826.6398 101.4250 -212496.5967 18132.1863 0.0000 0.0000 34538.5977 -155325.5874 299.0033 -189864.1851 -155227.7998 299.7299 -60.7713 -27.8993 564939.0483 2.9324 2.9128 LDB: ============= START OF LOAD BALANCING ============== 15753 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15753 LDB: =============== DONE WITH MIGRATION ================ 15753 LDB: ============= START OF LOAD BALANCING ============== 15753.3 LDB: Largest compute 5798 load 0.025134 is 20.9% of average load 0.120333 LDB: Average compute 0.001363 is 1.1% of average load 0.120333 LDB: TIME 15753.3 LOAD: AVG 0.120333 MAX 0.172202 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.301 MB LDB: TIME 15753.3 LOAD: AVG 0.120333 MAX 0.172202 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.301 MB LDB: TIME 15753.3 LOAD: AVG 0.120333 MAX 0.172202 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.301 MB LDB: ============== END OF LOAD BALANCING =============== 15753.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15753.3 PRESSURE: 5989000 -306.21 -157.95 -177.289 -157.952 37.7936 9.92564 -177.289 9.9259 73.5746 GPRESSURE: 5989000 -264.045 -115.969 -129.12 -149.189 147.085 88.6611 -126.648 -67.2102 25.4883 PRESSAVG: 5989000 -20.6574 3.06604 -18.9564 3.06604 10.9944 -26.8368 -18.9564 -26.8368 8.81318 GPRESSAVG: 5989000 -20.918 3.24273 -18.8747 3.15583 10.9746 -26.2002 -19.0222 -27.2551 9.16536 TIMING: 5989000 CPU: 15751.5, 0.00262901/step Wall: 15751.5, 0.00262901/step, 2.92915 hours remaining, 211.457031 MB of memory in use. ENERGY: 5989000 636.8780 1871.8170 1851.3809 107.0441 -212389.4880 18014.0086 0.0000 0.0000 34565.0110 -155343.3484 299.2320 -189908.3595 -155242.9067 300.3131 -64.9474 -30.4905 562475.0715 -0.2832 -0.2593 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5990000 WRITING COORDINATES TO RESTART FILE AT STEP 5990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5990000 -158.419 41.8293 65.0722 41.8285 -190.789 140.93 65.0721 140.931 67.6392 GPRESSURE: 5990000 -78.2619 96.5765 91.399 28.2995 -171.749 116.425 82.0294 111.685 59.8481 PRESSAVG: 5990000 -4.71368 -2.26481 -0.960824 -2.26481 -3.62062 3.0667 -0.960778 3.06677 10.7699 GPRESSAVG: 5990000 -4.59218 -2.06451 -0.574477 -2.25507 -3.6186 2.45345 -1.11715 3.18186 10.5978 TIMING: 5990000 CPU: 15754.1, 0.00264102/step Wall: 15754.1, 0.00264102/step, 2.9418 hours remaining, 211.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5990000 668.0839 1828.8365 1869.0656 99.9947 -212784.2987 18038.9528 0.0000 0.0000 34651.6549 -155627.7104 299.9820 -190279.3652 -155532.2784 300.1494 -93.8565 -63.3877 562311.8926 0.8119 0.7957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5990000 PRESSURE: 5991000 286.47 126.427 86.2247 126.427 255.18 -130.75 86.2249 -130.749 74.9837 GPRESSURE: 5991000 354.055 -2.01994 58.2291 157.798 258.909 -179.261 65.1671 -62.8753 111.426 PRESSAVG: 5991000 7.29849 -5.99569 17.2958 -5.99569 -5.14454 44.0491 17.2958 44.0491 6.4823 GPRESSAVG: 5991000 7.35698 -6.42913 17.3951 -6.06171 -5.19537 44.1934 17.6165 44.2588 6.27335 TIMING: 5991000 CPU: 15756.7, 0.00262508/step Wall: 15756.7, 0.00262508/step, 2.92332 hours remaining, 211.457031 MB of memory in use. ENERGY: 5991000 614.1405 1869.9644 1844.0760 110.0708 -212968.2467 18348.1663 0.0000 0.0000 34388.7303 -155793.0985 297.7059 -190181.8288 -155693.1978 299.5113 205.5447 241.4632 561737.8114 2.8787 2.8117 PRESSURE: 5992000 -175.288 24.5503 -56.7378 24.5495 124.931 65.658 -56.738 65.6571 9.62429 GPRESSURE: 5992000 -129.355 20.4891 -65.2505 61.8514 124.806 92.6579 -69.8809 79.0757 55.8422 PRESSAVG: 5992000 -17.8192 30.3801 -19.1516 30.3801 -17.4863 -17.495 -19.1516 -17.495 29.0506 GPRESSAVG: 5992000 -17.7118 30.5495 -19.6707 30.5957 -17.5867 -17.5596 -19.1522 -17.5866 28.6843 TIMING: 5992000 CPU: 15759.4, 0.0026199/step Wall: 15759.4, 0.0026199/step, 2.91682 hours remaining, 211.457031 MB of memory in use. ENERGY: 5992000 672.0069 1904.2034 1865.5340 100.1209 -213203.7000 18249.2019 0.0000 0.0000 34752.3521 -155660.2808 300.8538 -190412.6329 -155562.8456 299.4097 -13.5773 17.0979 562718.5627 -2.0850 -2.2047 LDB: ============= START OF LOAD BALANCING ============== 15763.5 LDB: ============== END OF LOAD BALANCING =============== 15763.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15763.5 LDB: ============= START OF LOAD BALANCING ============== 15763.8 LDB: Largest compute 5798 load 0.025891 is 21.5% of average load 0.120307 LDB: Average compute 0.001361 is 1.1% of average load 0.120307 LDB: TIME 15763.8 LOAD: AVG 0.120307 MAX 0.169781 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 15763.8 LOAD: AVG 0.120307 MAX 0.169781 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: TIME 15763.8 LOAD: AVG 0.120307 MAX 0.169781 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15763.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15763.8 PRESSURE: 5993000 64.1368 66.2541 -119.593 66.2538 9.6128 -95.0121 -119.592 -95.0112 96.0636 GPRESSURE: 5993000 79.8022 12.4915 -139.313 45.2837 57.0081 -86.4184 -112.651 -72.3652 143.918 PRESSAVG: 5993000 8.19934 14.2855 -30.1369 14.2855 4.19959 2.38606 -30.1369 2.38612 -9.27819 GPRESSAVG: 5993000 8.1552 14.3011 -29.8842 14.4221 4.16837 2.36589 -30.1101 2.61744 -9.26499 TIMING: 5993000 CPU: 15762, 0.00262756/step Wall: 15762, 0.00262756/step, 2.92462 hours remaining, 211.328125 MB of memory in use. ENERGY: 5993000 625.7979 1913.8813 1858.4569 103.3961 -213084.5660 18359.4851 0.0000 0.0000 34494.3475 -155729.2012 298.6202 -190223.5487 -155630.8388 299.4270 56.6044 93.5762 562202.9012 1.0402 1.0195 PRESSURE: 5994000 -13.7917 26.229 144.15 26.2276 70.573 -109.36 144.151 -109.361 -218.422 GPRESSURE: 5994000 58.2283 -28.33 106.395 72.9083 95.7305 -102.813 120.982 -182.101 -218.528 PRESSAVG: 5994000 31.3562 36.6035 -4.17238 36.6035 -23.778 -0.035145 -4.17234 -0.0351416 -8.76977 GPRESSAVG: 5994000 31.3547 36.7305 -4.13768 36.961 -23.4961 0.119322 -4.34188 -0.552056 -9.11265 TIMING: 5994000 CPU: 15764.6, 0.00261275/step Wall: 15764.6, 0.00261275/step, 2.90741 hours remaining, 211.531250 MB of memory in use. ENERGY: 5994000 635.3658 1869.5221 1835.0644 104.0380 -212781.6875 18225.3888 0.0000 0.0000 34610.9289 -155501.3795 299.6295 -190112.3084 -155402.2241 299.4567 -53.8803 -21.5229 564162.2303 -0.3972 -0.4180 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5995000 WRITING COORDINATES TO RESTART FILE AT STEP 5995000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5995000 28.587 248.886 150.236 248.886 -171.637 -73.8572 150.236 -73.8573 -129.387 GPRESSURE: 5995000 38.6733 220.644 88.0496 249.189 -94.766 -125.332 75.1052 3.00551 -128.208 PRESSAVG: 5995000 12.2291 -8.05424 -9.95927 -8.05423 -3.13543 8.24208 -9.95928 8.24212 -15.3018 GPRESSAVG: 5995000 12.0395 -8.95644 -9.90106 -7.94593 -2.94807 8.34063 -9.92127 8.4745 -15.0053 TIMING: 5995000 CPU: 15767.3, 0.00267347/step Wall: 15767.3, 0.00267347/step, 2.97423 hours remaining, 211.656250 MB of memory in use. ENERGY: 5995000 631.3174 1861.7477 1853.8769 116.7259 -212324.7391 17893.0654 0.0000 0.0000 34387.7266 -155580.2791 297.6972 -189968.0057 -155485.8445 299.6218 -90.8123 -61.4337 563008.8260 -2.0694 -1.9713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5995000 WRITING VELOCITIES TO RESTART FILE AT STEP 5995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5996000 48.5345 20.8757 -50.4512 20.8754 176.45 76.4082 -50.4505 76.4087 86.0297 GPRESSURE: 5996000 67.4903 25.9587 -149.128 -89.3041 241.078 88.5327 -18.5022 -10.6465 115.067 PRESSAVG: 5996000 16.7026 -21.4145 10.762 -21.4145 -21.1245 12.7909 10.762 12.7909 37.6863 GPRESSAVG: 5996000 17.0384 -20.7933 10.3846 -21.7209 -21.3896 12.6461 10.7435 12.8 37.7042 TIMING: 5996000 CPU: 15770.2, 0.0029213/step Wall: 15770.2, 0.0029213/step, 3.24913 hours remaining, 211.656250 MB of memory in use. ENERGY: 5996000 678.9010 1934.7345 1829.5519 109.1690 -212602.0797 18192.7943 0.0000 0.0000 34697.5094 -155159.4196 300.3790 -189856.9290 -155067.7127 300.2548 103.6714 141.2120 562476.3882 11.0882 11.1177 LDB: ============= START OF LOAD BALANCING ============== 15774.3 LDB: ============== END OF LOAD BALANCING =============== 15774.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15774.3 LDB: ============= START OF LOAD BALANCING ============== 15774.6 LDB: Largest compute 5797 load 0.026221 is 21.8% of average load 0.120401 LDB: Average compute 0.001358 is 1.1% of average load 0.120401 LDB: TIME 15774.6 LOAD: AVG 0.120401 MAX 0.170687 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 15774.6 LOAD: AVG 0.120401 MAX 0.170687 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 15774.6 LOAD: AVG 0.120401 MAX 0.170687 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15774.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15774.6 PRESSURE: 5997000 -256.915 -40.8355 -29.5727 -40.8362 -210.6 155.954 -29.5728 155.953 -114.681 GPRESSURE: 5997000 -254.873 -82.4415 -88.7442 -77.6116 -190.897 196.882 -95.1838 119.177 -23.7425 PRESSAVG: 5997000 -11.7889 -11.3847 11.8888 -11.3847 -12.8645 -9.43762 11.8888 -9.43765 18.7231 GPRESSAVG: 5997000 -11.7284 -11.6097 12.411 -11.472 -12.9819 -9.28673 11.737 -9.08153 18.8248 TIMING: 5997000 CPU: 15772.8, 0.00262452/step Wall: 15772.8, 0.00262452/step, 2.91832 hours remaining, 212.292969 MB of memory in use. ENERGY: 5997000 671.9446 1861.4636 1862.1596 109.1117 -212072.9755 17605.0803 0.0000 0.0000 34347.2760 -155615.9397 297.3470 -189963.2157 -155524.7572 299.9199 -194.0653 -156.5043 562216.2335 -1.9768 -1.9618 PRESSURE: 5998000 87.1405 5.25945 -157.642 5.25865 -1.86162 -6.94826 -157.642 -6.94792 -120.635 GPRESSURE: 5998000 96.5868 -43.5966 -130.646 16.7255 82.9945 -47.5546 -147.537 2.78395 -108.964 PRESSAVG: 5998000 -5.22119 0.162788 -13.4469 0.162758 16.9191 41.2042 -13.4468 41.2042 1.95787 GPRESSAVG: 5998000 -5.10813 0.730828 -13.1779 -0.156866 16.9912 41.1198 -13.4206 41.0642 1.71209 TIMING: 5998000 CPU: 15775.4, 0.00260924/step Wall: 15775.4, 0.00260924/step, 2.9006 hours remaining, 212.496094 MB of memory in use. ENERGY: 5998000 648.1334 1917.8971 1837.3982 97.6497 -212841.5012 18117.9834 0.0000 0.0000 34505.5181 -155716.9212 298.7169 -190222.4393 -155618.7511 299.0790 -11.7855 23.5391 563055.5885 4.5519 4.5317 PRESSURE: 5999000 131.566 221.726 -112.403 221.726 -428.15 74.8596 -112.403 74.8583 -70.634 GPRESSURE: 5999000 151.836 234.25 -107.926 202.597 -402.14 140.733 -77.9072 1.20312 -24.1103 PRESSAVG: 5999000 21.5785 20.8413 14.2193 20.8414 -5.42599 -22.8718 14.2192 -22.8719 -3.62769 GPRESSAVG: 5999000 21.8731 20.1568 14.075 21.0618 -5.33543 -22.7238 14.725 -23.1602 -3.7911 TIMING: 5999000 CPU: 15778, 0.00261047/step Wall: 15778, 0.00261047/step, 2.90124 hours remaining, 212.496094 MB of memory in use. ENERGY: 5999000 655.3576 1863.6302 1813.8576 96.8493 -213241.7133 18215.0524 0.0000 0.0000 34758.3975 -155838.5687 300.9061 -190596.9662 -155738.0163 299.2080 -122.4059 -91.4716 561917.1148 4.1749 4.2489 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6000000 WRITING COORDINATES TO RESTART FILE AT STEP 6000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6000000 -196.378 52.701 118.909 52.6995 -427.81 -76.9826 118.909 -76.9831 -260.862 GPRESSURE: 6000000 -125.053 88.397 160.914 12.7289 -422.665 -73.0744 165.021 -54.2334 -241.371 PRESSAVG: 6000000 16.8873 29.3018 19.8846 29.3018 -31.3424 -13.8611 19.8846 -13.8611 12.5336 GPRESSAVG: 6000000 16.9548 29.4837 19.7732 29.1549 -31.2527 -13.9611 19.4148 -13.88 12.6534 TIMING: 6000000 CPU: 15780.7, 0.00265275/step Wall: 15780.7, 0.00265275/step, 2.9475 hours remaining, 212.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000000 638.7113 1901.5529 1850.9845 111.6562 -212686.4333 17876.8497 0.0000 0.0000 34520.6747 -155786.0040 298.8481 -190306.6787 -155690.7821 299.1440 -295.0168 -263.0298 562330.1192 -0.6405 -0.5482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000000 LDB: ============= START OF LOAD BALANCING ============== 15784.8 LDB: ============== END OF LOAD BALANCING =============== 15784.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15784.8 LDB: ============= START OF LOAD BALANCING ============== 15785.1 LDB: Largest compute 5797 load 0.026053 is 21.6% of average load 0.120373 LDB: Average compute 0.001365 is 1.1% of average load 0.120373 LDB: TIME 15785.1 LOAD: AVG 0.120373 MAX 0.16956 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 15785.1 LOAD: AVG 0.120373 MAX 0.16956 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 15785.1 LOAD: AVG 0.120373 MAX 0.16956 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 15785.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15785.1 PRESSURE: 6001000 53.1991 -172.423 -81.3544 -172.423 120.079 -12.0802 -81.3545 -12.0795 169.212 GPRESSURE: 6001000 120.116 -110.587 12.4602 -130.165 119.813 -53.9606 -145.12 -18.8728 203.74 PRESSAVG: 6001000 12.3835 3.85687 -0.284536 3.85693 -5.03605 1.69835 -0.284515 1.69832 -22.9825 GPRESSAVG: 6001000 12.0316 4.04279 -0.313957 3.81776 -4.94001 1.53667 -0.58447 1.77637 -22.6047 TIMING: 6001000 CPU: 15783.3, 0.00263322/step Wall: 15783.3, 0.00263322/step, 2.92507 hours remaining, 211.457031 MB of memory in use. ENERGY: 6001000 668.5095 1856.1863 1866.3461 100.3522 -213072.1149 18399.0304 0.0000 0.0000 34244.4322 -155937.2583 296.4567 -190181.6904 -155847.6055 298.5180 114.1633 147.8898 560931.0137 -5.2117 -5.1710 PRESSURE: 6002000 -161.535 -39.1202 52.9358 -39.119 186.584 50.2619 52.9381 50.2607 -78.2184 GPRESSURE: 6002000 -14.6036 -73.526 71.7451 -13.2748 127.656 24.4937 -13.6758 65.8157 -58.7372 PRESSAVG: 6002000 10.3751 50.0746 23.8116 50.0746 -4.94534 -14.7596 23.8117 -14.7596 -13.0594 GPRESSAVG: 6002000 10.8124 49.9246 24.0061 50.3953 -5.201 -14.6122 24.0086 -14.7998 -13.114 TIMING: 6002000 CPU: 15785.9, 0.00260871/step Wall: 15785.9, 0.00260871/step, 2.89711 hours remaining, 211.457031 MB of memory in use. ENERGY: 6002000 638.7124 1872.1192 1856.0856 106.0132 -212619.6501 18081.8086 0.0000 0.0000 34510.2070 -155554.7041 298.7575 -190064.9111 -155458.5372 299.1399 -17.7233 18.1052 562626.8148 -2.5432 -2.5009 PRESSURE: 6003000 143.02 37.0233 83.5868 37.0244 3.76455 -65.3347 83.5866 -65.3351 -271.391 GPRESSURE: 6003000 167.943 33.4799 -30.597 2.8062 53.1418 -74.5044 203.532 -21.718 -248.855 PRESSAVG: 6003000 25.3855 -11.1577 20.6754 -11.1577 -30.4073 36.4108 20.6754 36.4108 32.6817 GPRESSAVG: 6003000 25.3103 -10.8059 20.5377 -11.2986 -30.1291 36.207 20.471 36.1768 32.4099 TIMING: 6003000 CPU: 15788.5, 0.00260893/step Wall: 15788.5, 0.00260893/step, 2.89664 hours remaining, 211.457031 MB of memory in use. ENERGY: 6003000 646.3062 1879.8289 1822.0877 99.9642 -213040.7039 18114.2588 0.0000 0.0000 34731.1942 -155747.0640 300.6706 -190478.2582 -155650.1555 299.9359 -41.5357 -9.2566 561560.3199 9.2200 9.1970 PRESSURE: 6004000 372.102 80.3596 -124.894 80.3593 218.986 34.1355 -124.895 34.1343 -74.4602 GPRESSURE: 6004000 346.116 93.7853 -63.663 68.8062 257.743 8.41372 -147.082 -13.0255 16.3002 PRESSAVG: 6004000 -31.2595 3.81739 -22.1565 3.81734 28.7068 11.9891 -22.1565 11.989 -1.57827 GPRESSAVG: 6004000 -31.3156 3.8138 -21.9749 3.72635 28.5272 12.6082 -22.1767 11.6917 -1.3137 TIMING: 6004000 CPU: 15791.2, 0.00261567/step Wall: 15791.2, 0.00261567/step, 2.9034 hours remaining, 211.457031 MB of memory in use. ENERGY: 6004000 605.5222 1856.5620 1838.0562 111.7352 -213394.7777 18491.2273 0.0000 0.0000 34441.5392 -156050.1356 298.1631 -190491.6749 -155956.9511 298.5605 172.2093 206.7197 561624.6422 -1.3770 -1.3674 LDB: ============= START OF LOAD BALANCING ============== 15795.3 LDB: ============== END OF LOAD BALANCING =============== 15795.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15795.3 LDB: ============= START OF LOAD BALANCING ============== 15795.6 LDB: Largest compute 5797 load 0.026165 is 21.7% of average load 0.120307 LDB: Average compute 0.001366 is 1.1% of average load 0.120307 LDB: TIME 15795.6 LOAD: AVG 0.120307 MAX 0.168848 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 15795.6 LOAD: AVG 0.120307 MAX 0.168848 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 15795.6 LOAD: AVG 0.120307 MAX 0.168848 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15795.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15795.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6005000 WRITING COORDINATES TO RESTART FILE AT STEP 6005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6005000 200.639 -85.4708 -110.277 -85.4698 9.68097 110.392 -110.276 110.392 -18.4147 GPRESSURE: 6005000 212.263 -46.9384 -61.002 -197.111 55.8991 120.001 -187.75 98.9146 25.4861 PRESSAVG: 6005000 18.294 -21.6482 -9.4857 -21.6481 31.9001 -0.332013 -9.48572 -0.332009 -23.7072 GPRESSAVG: 6005000 18.4397 -21.4478 -9.28659 -21.7831 31.6663 -0.630164 -9.97528 -0.178702 -23.7022 TIMING: 6005000 CPU: 15793.8, 0.00263348/step Wall: 15793.8, 0.00263348/step, 2.92243 hours remaining, 212.554688 MB of memory in use. ENERGY: 6005000 671.8730 1826.9214 1837.1746 95.4982 -213451.1929 18482.1708 0.0000 0.0000 34460.5620 -156076.9929 298.3277 -190537.5549 -155980.2986 297.9696 63.9685 97.8827 562582.3806 8.8290 8.8013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6005000 WRITING VELOCITIES TO RESTART FILE AT STEP 6005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6006000 -123.725 71.6194 88.3339 71.6196 -24.5308 -31.7439 88.3342 -31.7444 139.114 GPRESSURE: 6006000 -113.576 32.9743 122.622 52.0945 37.0337 -5.36041 100.957 -97.8273 165.612 PRESSAVG: 6006000 -18.161 20.332 -10.0335 20.332 9.71495 7.78482 -10.0335 7.78485 10.43 GPRESSAVG: 6006000 -18.2254 19.6828 -10.1583 20.3423 9.84473 7.18483 -9.59011 7.8727 10.5133 TIMING: 6006000 CPU: 15796.4, 0.00262047/step Wall: 15796.4, 0.00262047/step, 2.90726 hours remaining, 212.554688 MB of memory in use. ENERGY: 6006000 679.7398 1919.3378 1838.7352 96.8066 -213064.8561 18124.1990 0.0000 0.0000 34299.3984 -156106.6394 296.9325 -190406.0377 -156011.7147 297.9357 -3.0473 29.6900 561837.9291 0.6613 0.7109 PRESSURE: 6007000 -149.312 4.97977 53.8049 4.98003 22.4656 111.608 53.8047 111.608 125.169 GPRESSURE: 6007000 -169.487 -27.8892 -19.9384 59.6657 30.015 105.766 119.387 199.193 230.465 PRESSAVG: 6007000 2.45107 34.2967 -14.092 34.2967 -5.77906 29.1447 -14.092 29.1448 10.181 GPRESSAVG: 6007000 2.47472 34.2441 -14.3246 34.5169 -6.15522 29.1611 -14.466 29.2961 10.5365 TIMING: 6007000 CPU: 15799, 0.00261925/step Wall: 15799, 0.00261925/step, 2.90519 hours remaining, 212.554688 MB of memory in use. ENERGY: 6007000 637.5011 1822.1372 1835.4724 105.3757 -212822.9993 18181.7297 0.0000 0.0000 34431.2826 -155809.5007 298.0743 -190240.7833 -155712.7661 298.9548 -0.5590 30.3313 560787.1094 2.2844 2.2853 PRESSURE: 6008000 -145.046 -131.602 -19.6125 -131.602 39.2417 -105.38 -19.6132 -105.38 181.307 GPRESSURE: 6008000 -72.7877 -103.842 -49.6445 -189.666 45.1537 -74.9815 -73.2258 -103.925 195.191 PRESSAVG: 6008000 8.11392 -11.1374 10.662 -11.1374 38.9486 19.0422 10.6621 19.0421 -52.8207 GPRESSAVG: 6008000 8.24592 -10.349 10.7612 -11.2865 38.9373 19.3171 10.6753 18.3842 -53.033 TIMING: 6008000 CPU: 15801.6, 0.00261558/step Wall: 15801.6, 0.00261558/step, 2.90039 hours remaining, 212.554688 MB of memory in use. ENERGY: 6008000 648.2880 1907.6588 1839.8016 115.2809 -213251.9973 18211.5644 0.0000 0.0000 34672.8499 -155856.5538 300.1655 -190529.4037 -155770.3957 299.7095 25.1677 55.8523 561852.9789 -1.9194 -1.9499 LDB: ============= START OF LOAD BALANCING ============== 15805.8 LDB: ============== END OF LOAD BALANCING =============== 15805.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15805.8 LDB: ============= START OF LOAD BALANCING ============== 15806.1 LDB: Largest compute 5797 load 0.023872 is 19.8% of average load 0.120406 LDB: Average compute 0.001365 is 1.1% of average load 0.120406 LDB: TIME 15806.1 LOAD: AVG 0.120406 MAX 0.168743 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.906 MB LDB: TIME 15806.1 LOAD: AVG 0.120406 MAX 0.168743 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: TIME 15806.1 LOAD: AVG 0.120406 MAX 0.168743 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15806.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15806.1 PRESSURE: 6009000 312.023 42.8797 -184.71 42.8802 -33.8641 106.942 -184.71 106.942 303.675 GPRESSURE: 6009000 362.033 -0.427867 -263.213 72.4676 6.62046 91.6578 -151.454 93.2792 316.366 PRESSAVG: 6009000 -5.34773 -20.7739 -15.9191 -20.7739 -12.5874 54.4105 -15.9191 54.4105 24.0151 GPRESSAVG: 6009000 -5.66992 -20.6324 -16.0926 -20.8967 -12.3199 54.7646 -16.1581 54.7718 24.2151 TIMING: 6009000 CPU: 15804.3, 0.00263004/step Wall: 15804.3, 0.00263004/step, 2.9157 hours remaining, 212.609375 MB of memory in use. ENERGY: 6009000 602.2061 1884.3877 1844.3315 100.2238 -213290.8145 18489.7824 0.0000 0.0000 34596.1329 -155773.7500 299.5014 -190369.8829 -155677.8194 299.6002 193.9446 228.3399 561955.5449 2.0267 2.0751 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6010000 WRITING COORDINATES TO RESTART FILE AT STEP 6010000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6010000 -109.655 -80.3523 -85.9261 -80.3522 36.192 -4.60449 -85.9262 -4.60529 -125.557 GPRESSURE: 6010000 -55.5555 -56.228 -59.205 -41.8814 28.7656 3.03391 -123.198 1.55632 -68.1238 PRESSAVG: 6010000 20.1976 -9.35249 -11.7285 -9.35247 -37.9394 5.34257 -11.7284 5.3426 6.03713 GPRESSAVG: 6010000 20.2735 -9.59119 -11.632 -9.1167 -37.6547 4.85489 -11.3291 5.20616 5.89615 TIMING: 6010000 CPU: 15806.9, 0.0026702/step Wall: 15806.9, 0.0026702/step, 2.95947 hours remaining, 212.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6010000 629.4191 1876.0381 1882.1161 103.9090 -212536.5651 18090.5222 0.0000 0.0000 34692.5778 -155261.9827 300.3363 -189954.5605 -155173.2715 299.6605 -66.3401 -31.6379 563343.5118 -3.9016 -3.8284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6010000 WRITING VELOCITIES TO RESTART FILE AT STEP 6010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6011000 79.2101 -140.066 71.361 -140.066 -309.902 135.422 71.3617 135.422 64.4915 GPRESSURE: 6011000 124.067 -158.224 18.0763 -117.9 -263.56 110.013 48.8842 142.486 69.5363 PRESSAVG: 6011000 39.9712 4.24583 -2.73857 4.24582 -0.683203 -19.8738 -2.7386 -19.8739 -35.8225 GPRESSAVG: 6011000 40.1209 4.09828 -2.84689 4.63733 -0.726538 -19.7737 -2.66919 -19.7114 -35.5951 TIMING: 6011000 CPU: 15809.6, 0.0026171/step Wall: 15809.6, 0.0026171/step, 2.89989 hours remaining, 212.679688 MB of memory in use. ENERGY: 6011000 643.1436 1916.8053 1882.3469 100.4437 -212817.0154 18092.5309 0.0000 0.0000 34742.4401 -155439.3049 300.7680 -190181.7450 -155343.2456 300.7783 -55.4000 -23.3187 562227.3892 1.1552 1.2664 PRESSURE: 6012000 -8.56468 -94.5623 112.879 -94.5617 -98.3193 -222.13 112.88 -222.13 109.554 GPRESSURE: 6012000 -59.4832 -81.3668 63.2474 -101.565 -8.6212 -266.956 134.471 -255.451 176.96 PRESSAVG: 6012000 12.5932 -40.9868 -16.903 -40.9868 -10.185 17.2501 -16.9029 17.2501 1.71872 GPRESSAVG: 6012000 12.46 -40.7747 -16.6806 -41.2432 -10.1098 16.9679 -17.22 17.2001 1.74149 TIMING: 6012000 CPU: 15812.2, 0.00260994/step Wall: 15812.2, 0.00260994/step, 2.89123 hours remaining, 212.679688 MB of memory in use. ENERGY: 6012000 624.6371 1868.9891 1871.2172 100.3575 -212983.6291 18284.7221 0.0000 0.0000 34281.1350 -155952.5711 296.7744 -190233.7061 -155859.1602 299.3325 0.8901 36.2851 562821.0055 1.3756 1.3639 LDB: ============= START OF LOAD BALANCING ============== 15816.3 LDB: ============== END OF LOAD BALANCING =============== 15816.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15816.3 LDB: ============= START OF LOAD BALANCING ============== 15816.6 LDB: Largest compute 5797 load 0.025957 is 21.6% of average load 0.120296 LDB: Average compute 0.001370 is 1.1% of average load 0.120296 LDB: TIME 15816.6 LOAD: AVG 0.120296 MAX 0.170017 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 15816.6 LOAD: AVG 0.120296 MAX 0.170017 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 15816.6 LOAD: AVG 0.120296 MAX 0.170017 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15816.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15816.6 PRESSURE: 6013000 -390.741 -44.9743 52.1715 -44.9735 -236.489 -12.5532 52.1713 -12.5543 -205.001 GPRESSURE: 6013000 -370.718 -91.4709 17.6614 -35.1163 -154.387 -29.2502 61.7596 -67.1653 -215.453 PRESSAVG: 6013000 -18.1544 -0.616072 8.93455 -0.616074 -5.99256 -22.8272 8.93454 -22.8272 6.6344 GPRESSAVG: 6013000 -18.3836 -0.576022 8.72146 -0.502657 -5.94857 -22.6358 9.04134 -22.5746 6.90303 TIMING: 6013000 CPU: 15814.8, 0.00262426/step Wall: 15814.8, 0.00262426/step, 2.90637 hours remaining, 210.621094 MB of memory in use. ENERGY: 6013000 653.3076 1838.0769 1871.6323 107.0096 -212585.1284 17841.5832 0.0000 0.0000 34384.8621 -155888.6568 297.6724 -190273.5188 -155796.0648 298.4726 -277.4102 -246.8529 564370.6772 -5.8375 -5.8097 PRESSURE: 6014000 38.1069 -133.829 -94.3953 -133.829 37.1344 106.859 -94.3943 106.857 -70.7336 GPRESSURE: 6014000 70.3428 -141.277 -110.313 -54.128 103.916 151.627 -74.0377 80.0385 -71.4239 PRESSAVG: 6014000 11.7604 -11.4013 9.53007 -11.4014 4.89774 10.1263 9.53005 10.1263 -6.80595 GPRESSAVG: 6014000 12.3242 -11.5976 9.19092 -11.1433 4.68714 10.1546 9.64108 10.1435 -7.10432 TIMING: 6014000 CPU: 15817.4, 0.00261068/step Wall: 15817.4, 0.00261068/step, 2.8906 hours remaining, 210.621094 MB of memory in use. ENERGY: 6014000 653.4429 1936.3269 1869.6046 111.5082 -213328.0221 18409.8237 0.0000 0.0000 34452.9355 -155894.3802 298.2617 -190347.3157 -155796.0518 298.8590 1.5026 34.2783 562239.7250 3.2841 3.3023 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6015000 WRITING COORDINATES TO RESTART FILE AT STEP 6015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6015000 -15.4135 -27.7335 20.7547 -27.7337 28.0997 50.0531 20.7553 50.0535 -132.869 GPRESSURE: 6015000 0.537245 -5.15287 -4.44462 40.9902 71.1976 3.14782 -10.8613 76.4363 -106.355 PRESSAVG: 6015000 -4.20859 19.8436 -19.1172 19.8435 6.27116 15.4207 -19.1172 15.4207 -6.83208 GPRESSAVG: 6015000 -4.1875 19.7134 -18.9319 20.0181 6.20147 15.2006 -18.868 15.2446 -6.87922 TIMING: 6015000 CPU: 15820.1, 0.00264597/step Wall: 15820.1, 0.00264597/step, 2.92895 hours remaining, 210.621094 MB of memory in use. ENERGY: 6015000 654.4055 1948.0049 1840.9293 103.5290 -213109.9707 18147.8767 0.0000 0.0000 34382.1756 -156033.0497 297.6491 -190415.2253 -155938.8809 298.9169 -40.0610 -11.5401 562228.6959 -1.5898 -1.6218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6015000 WRITING VELOCITIES TO RESTART FILE AT STEP 6015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6016000 18.6772 31.5595 -78.5721 31.5598 57.0442 -187.155 -78.5716 -187.155 32.4645 GPRESSURE: 6016000 35.9559 67.2806 -98.1385 9.43048 50.4461 -185.339 -69.0304 -163.639 114.225 PRESSAVG: 6016000 5.24616 -20.764 1.75974 -20.764 -9.0577 -15.2158 1.75976 -15.2158 -8.52863 GPRESSAVG: 6016000 5.07682 -20.2346 1.48193 -21.3837 -9.13921 -15.8049 1.97425 -14.9325 -8.06461 TIMING: 6016000 CPU: 15822.7, 0.00262042/step Wall: 15822.7, 0.00262042/step, 2.89993 hours remaining, 210.621094 MB of memory in use. ENERGY: 6016000 662.4234 1921.1566 1839.6446 107.1143 -213117.0282 18217.6671 0.0000 0.0000 34727.6626 -155641.3596 300.6400 -190369.0222 -155551.6585 298.2668 36.0620 66.8756 560685.5673 -4.1134 -4.0423 LDB: ============= START OF LOAD BALANCING ============== 15826.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15826.8 LDB: =============== DONE WITH MIGRATION ================ 15826.8 LDB: ============= START OF LOAD BALANCING ============== 15827.1 LDB: Largest compute 5797 load 0.023785 is 19.8% of average load 0.120337 LDB: Average compute 0.001362 is 1.1% of average load 0.120337 LDB: TIME 15827.1 LOAD: AVG 0.120337 MAX 0.169067 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.582 MB LDB: TIME 15827.1 LOAD: AVG 0.120337 MAX 0.169067 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: TIME 15827.1 LOAD: AVG 0.120337 MAX 0.169067 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15827.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15827.1 PRESSURE: 6017000 -432.267 60.0482 -28.4524 60.0483 183.698 -100.697 -28.4539 -100.695 129.419 GPRESSURE: 6017000 -403.453 71.7179 -4.78702 146.12 206.874 -54.881 -93.8735 -179.829 173.923 PRESSAVG: 6017000 2.42263 20.5403 -11.0108 20.5404 -24.8393 -17.873 -11.0108 -17.873 27.5198 GPRESSAVG: 6017000 2.58938 20.5564 -10.9351 20.7966 -24.5762 -17.3184 -10.7237 -18.2872 27.3379 TIMING: 6017000 CPU: 15825.3, 0.00262799/step Wall: 15825.3, 0.00262799/step, 2.90758 hours remaining, 210.816406 MB of memory in use. ENERGY: 6017000 633.4823 1884.3222 1839.0265 101.4695 -212862.2115 18055.7669 0.0000 0.0000 34627.0151 -155721.1290 299.7687 -190348.1441 -155628.9754 299.4582 -39.7165 -7.5521 562512.8070 1.7010 1.7837 PRESSURE: 6018000 -37.2357 -29.1297 -56.0712 -29.1299 -240.889 37.6594 -56.0715 37.6585 -136.7 GPRESSURE: 6018000 12.6852 28.3623 3.69277 -120.236 -209.752 87.4212 -140.203 -38.2859 -115.88 PRESSAVG: 6018000 -9.24943 -5.35608 2.41891 -5.35606 11.7545 -25.5323 2.41888 -25.5322 -2.83863 GPRESSAVG: 6018000 -9.61189 -5.19658 2.85509 -5.6329 12.0016 -25.876 1.69747 -25.0724 -2.54691 TIMING: 6018000 CPU: 15827.9, 0.00262724/step Wall: 15827.9, 0.00262724/step, 2.90602 hours remaining, 210.816406 MB of memory in use. ENERGY: 6018000 648.5576 1847.0292 1846.1379 105.2262 -213040.8470 18117.3347 0.0000 0.0000 34588.9178 -155887.6437 299.4389 -190476.5615 -155790.7581 299.0254 -138.2749 -104.3155 562234.6732 -0.1112 -0.0524 PRESSURE: 6019000 5.22562 -71.5611 20.9499 -71.5618 -122.524 -119.755 20.951 -119.754 110.164 GPRESSURE: 6019000 65.5115 -65.4375 113.66 -69.2901 -104.727 -86.5099 7.00337 -117.746 152.846 PRESSAVG: 6019000 8.14678 -26.7091 12.3316 -26.7091 -23.9906 -6.3298 12.3316 -6.3298 35.5302 GPRESSAVG: 6019000 8.65764 -26.883 12.2282 -26.7576 -23.8466 -6.25513 12.7087 -6.72387 35.0888 TIMING: 6019000 CPU: 15830.6, 0.00262744/step Wall: 15830.6, 0.00262744/step, 2.90551 hours remaining, 210.816406 MB of memory in use. ENERGY: 6019000 655.4119 1863.1294 1833.9192 107.5065 -212716.5717 18177.4044 0.0000 0.0000 34458.0583 -155621.1420 298.3061 -190079.2003 -155525.0740 298.9693 -2.3782 37.8769 562772.3660 6.5621 6.6333 PRESSURE: 6020000 172.646 17.8307 -116.092 17.8315 -75.3388 99.3434 -116.091 99.3436 -167.595 GPRESSURE: 6020000 212.013 -5.06505 -151.462 30.6603 -48.1459 68.1813 -164.546 46.3971 -125.035 PRESSAVG: 6020000 31.4338 -8.3685 -1.3086 -8.36846 -5.92171 -27.0066 -1.30857 -27.0066 -26.2204 GPRESSAVG: 6020000 31.3828 -8.28645 -1.5929 -8.82921 -6.16662 -26.9042 -0.919041 -26.9466 -26.0328 TIMING: 6020000 CPU: 15833.2, 0.00262254/step Wall: 15833.2, 0.00262254/step, 2.89937 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6020000 605.3309 1849.3884 1831.8578 95.3147 -213106.9845 18124.4407 0.0000 0.0000 34622.7228 -155977.9293 299.7316 -190600.6521 -155878.7833 299.3966 -23.4293 12.9442 561709.3186 -0.2361 -0.2722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6020000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6020000 WRITING COORDINATES TO RESTART FILE AT STEP 6020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15837.5 LDB: ============== END OF LOAD BALANCING =============== 15837.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15837.5 LDB: ============= START OF LOAD BALANCING ============== 15837.7 LDB: Largest compute 5797 load 0.025882 is 21.5% of average load 0.120480 LDB: Average compute 0.001363 is 1.1% of average load 0.120480 LDB: TIME 15837.7 LOAD: AVG 0.12048 MAX 0.169328 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.621 MB LDB: TIME 15837.7 LOAD: AVG 0.12048 MAX 0.169328 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: TIME 15837.7 LOAD: AVG 0.12048 MAX 0.169328 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15837.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15837.7 PRESSURE: 6021000 -166.823 30.9777 96.2926 30.9773 -3.86319 194.71 96.2926 194.709 97.7322 GPRESSURE: 6021000 -84.4055 3.66245 153.394 65.3716 -8.75745 226.293 30.3315 112.983 123.714 PRESSAVG: 6021000 1.04635 11.0702 -8.1906 11.0702 17.0076 11.4987 -8.19061 11.4987 3.70194 GPRESSAVG: 6021000 1.2729 10.7361 -7.93241 11.4651 17.0407 11.4605 -8.68736 11.2891 3.55685 TIMING: 6021000 CPU: 15836, 0.00277767/step Wall: 15836, 0.00277767/step, 3.07009 hours remaining, 212.558594 MB of memory in use. ENERGY: 6021000 651.7390 1879.2607 1859.2155 108.5914 -213293.9955 18363.0736 0.0000 0.0000 34319.4712 -156112.6441 297.1063 -190432.1153 -156021.0978 298.0624 -24.3179 10.1836 561505.1810 7.2520 7.2902 PRESSURE: 6022000 0.642514 219.168 21.3061 219.169 -42.0182 -57.2253 21.3062 -57.2274 10.9865 GPRESSURE: 6022000 6.22025 146.207 39.4273 168.676 -12.4801 -29.1175 105.518 -54.2094 74.6812 PRESSAVG: 6022000 -16.1025 13.1477 6.21626 13.1477 -6.94976 24.0546 6.21623 24.0547 32.7827 GPRESSAVG: 6022000 -16.1952 13.2459 6.12123 12.9277 -6.80167 23.994 6.30496 24.2945 32.5839 TIMING: 6022000 CPU: 15838.6, 0.00260882/step Wall: 15838.6, 0.00260882/step, 2.88274 hours remaining, 212.558594 MB of memory in use. ENERGY: 6022000 657.7202 1914.6068 1858.1261 118.7252 -213002.0804 18057.5839 0.0000 0.0000 34427.0069 -155968.3112 298.0372 -190395.3181 -155875.3129 298.0424 -10.1297 22.8071 560255.2760 3.2435 3.1957 PRESSURE: 6023000 -47.7259 -108.104 -142.051 -108.105 -201.346 -46.8822 -142.051 -46.8832 -287.013 GPRESSURE: 6023000 -7.38048 -56.9681 -119.17 -153.048 -191.185 -79.5301 -204.736 -6.92107 -233.354 PRESSAVG: 6023000 -10.4847 3.54799 21.5188 3.54797 9.07951 -6.0211 21.5188 -6.02111 16.5997 GPRESSAVG: 6023000 -10.4888 3.2318 21.5744 3.86414 8.6437 -5.95841 21.2792 -6.02106 16.7131 TIMING: 6023000 CPU: 15841.2, 0.00261379/step Wall: 15841.2, 0.00261379/step, 2.88751 hours remaining, 212.558594 MB of memory in use. ENERGY: 6023000 645.7768 1874.7874 1818.6221 104.9773 -212920.0515 18017.5072 0.0000 0.0000 34492.0634 -155966.3172 298.6004 -190458.3806 -155873.4970 298.7149 -178.6951 -143.9731 564184.4246 5.0648 4.9560 PRESSURE: 6024000 18.2357 19.9622 44.275 19.9619 -17.1563 27.4761 44.2741 27.4764 9.82784 GPRESSURE: 6024000 83.7103 77.6108 -7.27495 38.0685 8.79872 63.6585 117.018 47.5454 32.8003 PRESSAVG: 6024000 16.5857 21.6587 -6.53645 21.6587 -15.2985 42.5037 -6.53644 42.5037 -11.4805 GPRESSAVG: 6024000 16.5205 21.5774 -6.57843 21.6747 -15.097 42.6804 -6.15669 42.6226 -11.4912 TIMING: 6024000 CPU: 15843.8, 0.00261004/step Wall: 15843.8, 0.00261004/step, 2.88264 hours remaining, 212.558594 MB of memory in use. ENERGY: 6024000 626.7850 1817.6722 1866.1618 115.1310 -213409.0086 18314.5927 0.0000 0.0000 34759.3665 -155909.2993 300.9145 -190668.6658 -155800.9415 298.7317 3.6358 41.7698 562028.9614 -3.3978 -3.3559 LDB: ============= START OF LOAD BALANCING ============== 15847.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15847.9 LDB: =============== DONE WITH MIGRATION ================ 15847.9 LDB: ============= START OF LOAD BALANCING ============== 15848.2 LDB: Largest compute 5797 load 0.025098 is 20.8% of average load 0.120425 LDB: Average compute 0.001362 is 1.1% of average load 0.120425 LDB: TIME 15848.2 LOAD: AVG 0.120425 MAX 0.16822 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 15848.2 LOAD: AVG 0.120425 MAX 0.16822 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.426 MB LDB: TIME 15848.2 LOAD: AVG 0.120425 MAX 0.16822 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15848.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15848.2 PRESSURE: 6025000 97.8757 -78.3408 67.829 -78.3427 -8.5397 -3.7277 67.8278 -3.72791 46.8701 GPRESSURE: 6025000 134.058 -94.535 84.6581 -18.214 -13.8138 -11.6478 20.9314 -30.173 110.739 PRESSAVG: 6025000 9.488 20.4094 13.9746 20.4094 -8.15954 2.62293 13.9746 2.62294 9.83779 GPRESSAVG: 6025000 9.87569 20.997 14.2506 20.1123 -8.26156 2.38598 13.536 3.07617 9.55535 TIMING: 6025000 CPU: 15846.4, 0.00263368/step Wall: 15846.4, 0.00263368/step, 2.90802 hours remaining, 212.089844 MB of memory in use. ENERGY: 6025000 680.3714 1800.9219 1860.9486 113.3297 -213392.7499 18437.0659 0.0000 0.0000 34611.2100 -155888.9024 299.6319 -190500.1123 -155789.7748 298.7032 45.4020 76.9942 562125.8474 3.7221 3.7232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6025000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6025000 WRITING COORDINATES TO RESTART FILE AT STEP 6025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6026000 23.3345 92.8679 -206.668 92.866 -22.2163 2.93112 -206.667 2.93121 355.902 GPRESSURE: 6026000 28.8136 -36.8938 -267.39 168.99 57.5851 65.3228 -164.566 68.348 372.989 PRESSAVG: 6026000 18.4602 2.77382 10.2997 2.77381 -19.2828 -24.5122 10.2997 -24.5122 0.632253 GPRESSAVG: 6026000 18.1299 2.01696 10.0948 3.19792 -19.4142 -24.5244 10.4822 -25.1332 0.799462 TIMING: 6026000 CPU: 15849.1, 0.00267514/step Wall: 15849.1, 0.00267514/step, 2.95306 hours remaining, 212.089844 MB of memory in use. ENERGY: 6026000 644.5831 1909.4669 1827.5037 104.5508 -212906.7485 18121.0056 0.0000 0.0000 34630.3622 -155669.2762 299.7977 -190299.6384 -155571.9147 298.7762 119.0066 153.1293 561256.2387 -0.0635 -0.1616 PRESSURE: 6027000 -178.354 -36.3422 16.8445 -36.3407 -200.28 -176.723 16.8447 -176.723 -283.003 GPRESSURE: 6027000 -130.289 -33.493 -17.5483 -91.4844 -167.519 -206.031 110.734 -89.5711 -273.166 PRESSAVG: 6027000 -7.40711 13.3764 -28.6476 13.3763 -19.7451 9.52674 -28.6476 9.5267 30.5504 GPRESSAVG: 6027000 -7.4654 13.4488 -28.2794 13.1475 -19.6851 9.47366 -28.902 10.0574 30.5381 TIMING: 6027000 CPU: 15851.7, 0.00261757/step Wall: 15851.7, 0.00261757/step, 2.88878 hours remaining, 212.089844 MB of memory in use. ENERGY: 6027000 650.7117 1941.2644 1837.1745 121.7782 -212571.4296 18027.6011 0.0000 0.0000 34587.7809 -155405.1189 299.4291 -189992.8997 -155301.9490 299.5641 -220.5457 -190.3245 563318.9250 1.1327 1.1292 PRESSURE: 6028000 -87.628 29.5886 -121.796 29.5883 -286.347 -8.12743 -121.796 -8.12639 -9.24657 GPRESSURE: 6028000 -132.698 62.7491 -115.02 -45.7745 -188.26 7.16192 -103.66 23.2468 34.3067 PRESSAVG: 6028000 8.30717 -15.6146 -11.9639 -15.6146 2.4624 -26.9149 -11.9639 -26.9149 3.9134 GPRESSAVG: 6028000 8.54342 -15.3115 -12.2418 -15.7897 2.82744 -27.1422 -11.5581 -26.7055 3.61527 TIMING: 6028000 CPU: 15854.3, 0.00260845/step Wall: 15854.3, 0.00260845/step, 2.87799 hours remaining, 212.089844 MB of memory in use. ENERGY: 6028000 629.7171 1903.5063 1852.9847 110.3517 -212729.0143 18080.7153 0.0000 0.0000 34718.6091 -155433.1301 300.5617 -190151.7392 -155339.2476 299.8862 -127.7406 -95.5505 564633.8569 4.8943 4.9954 LDB: ============= START OF LOAD BALANCING ============== 15858.5 LDB: ============== END OF LOAD BALANCING =============== 15858.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15858.5 LDB: ============= START OF LOAD BALANCING ============== 15858.7 LDB: Largest compute 5797 load 0.025036 is 20.8% of average load 0.120267 LDB: Average compute 0.001361 is 1.1% of average load 0.120267 LDB: TIME 15858.7 LOAD: AVG 0.120267 MAX 0.17107 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 15858.7 LOAD: AVG 0.120267 MAX 0.17107 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 15858.7 LOAD: AVG 0.120267 MAX 0.17107 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15858.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15858.8 PRESSURE: 6029000 -25.6318 5.26817 9.93368 5.26987 -292.098 -88.5623 9.93411 -88.5631 112.319 GPRESSURE: 6029000 -21.915 16.9941 -65.415 54.7822 -254.595 -124.423 55.5354 -3.21628 162.282 PRESSAVG: 6029000 24.2947 -17.507 -18.6885 -17.507 -5.2442 -7.90487 -18.6885 -7.90491 -19.0004 GPRESSAVG: 6029000 24.4865 -17.6911 -18.9316 -17.207 -5.11714 -7.62878 -18.6768 -7.69162 -19.1503 TIMING: 6029000 CPU: 15857, 0.00262959/step Wall: 15857, 0.00262959/step, 2.90058 hours remaining, 211.828125 MB of memory in use. ENERGY: 6029000 634.4177 1885.9394 1849.3788 112.7409 -212668.9604 18088.1047 0.0000 0.0000 34584.2457 -155514.1332 299.3985 -190098.3789 -155420.5441 299.9348 -68.4705 -38.0761 563057.1471 0.0167 0.0730 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6030000 WRITING COORDINATES TO RESTART FILE AT STEP 6030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6030000 -266.005 -171.348 -37.2106 -171.349 -101.364 3.70414 -37.209 3.70387 -3.56546 GPRESSURE: 6030000 -249.679 -141.09 48.0366 -102.238 -28.2982 1.83113 -18.5073 13.0888 -5.13068 PRESSAVG: 6030000 -16.3137 -4.22559 21.0699 -4.22554 -10.114 -6.82696 21.0699 -6.827 41.8184 GPRESSAVG: 6030000 -16.4308 -4.03174 21.2331 -4.27542 -10.1862 -7.25047 21.0474 -6.69061 42.0368 TIMING: 6030000 CPU: 15859.6, 0.00264792/step Wall: 15859.6, 0.00264792/step, 2.92007 hours remaining, 212.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6030000 654.4632 1913.2702 1841.2518 105.3928 -212700.1866 17941.1933 0.0000 0.0000 34293.7068 -155950.9085 296.8833 -190244.6153 -155853.2116 298.9037 -123.6446 -94.3693 561859.0329 5.1302 5.1400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6030000 PRESSURE: 6031000 -150.084 143.865 -51.6473 143.866 -327.027 -129.181 -51.6489 -129.18 -16.3244 GPRESSURE: 6031000 -141.584 168.688 -79.6444 26.3796 -269.85 -199.09 -64.1644 -113.964 12.1171 PRESSAVG: 6031000 -6.0878 -3.78034 14.0532 -3.78032 10.9282 9.09752 14.0532 9.09757 12.1272 GPRESSAVG: 6031000 -6.00549 -4.23051 13.6597 -4.04685 10.6682 9.91468 13.9154 8.59882 12.2779 TIMING: 6031000 CPU: 15862.3, 0.0026642/step Wall: 15862.3, 0.0026642/step, 2.93728 hours remaining, 212.156250 MB of memory in use. ENERGY: 6031000 646.5706 1910.7304 1840.0392 103.7175 -213290.4372 18174.5954 0.0000 0.0000 34531.0022 -156083.7818 298.9375 -190614.7840 -155986.9270 298.0213 -164.4785 -133.1056 561378.9496 5.6559 5.6469 PRESSURE: 6032000 24.1018 -42.1707 -230.957 -42.1699 -50.4148 -40.6109 -230.957 -40.6092 122.422 GPRESSURE: 6032000 70.3528 -26.6991 -203.548 -60.8014 -16.9941 24.7644 -211.457 2.01629 130.99 PRESSAVG: 6032000 3.29227 14.2954 -11.3891 14.2954 -13.1463 16.4735 -11.3891 16.4735 22.826 GPRESSAVG: 6032000 3.26717 14.5866 -11.6768 13.9788 -12.9223 16.0251 -11.1761 16.3502 22.4512 TIMING: 6032000 CPU: 15864.9, 0.002612/step Wall: 15864.9, 0.002612/step, 2.87901 hours remaining, 212.156250 MB of memory in use. ENERGY: 6032000 658.0327 1895.7713 1841.8376 102.2216 -213376.6239 18302.1017 0.0000 0.0000 34724.5821 -155852.0769 300.6134 -190576.6590 -155747.9829 299.2456 32.0363 61.4497 560867.2266 4.3240 4.2654 LDB: ============= START OF LOAD BALANCING ============== 15869 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15869 LDB: =============== DONE WITH MIGRATION ================ 15869 LDB: ============= START OF LOAD BALANCING ============== 15869.3 LDB: Largest compute 5798 load 0.024935 is 20.7% of average load 0.120354 LDB: Average compute 0.001363 is 1.1% of average load 0.120354 LDB: TIME 15869.3 LOAD: AVG 0.120354 MAX 0.17173 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.09 MB LDB: TIME 15869.3 LOAD: AVG 0.120354 MAX 0.17173 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.219 MB LDB: TIME 15869.3 LOAD: AVG 0.120354 MAX 0.17173 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.219 MB LDB: ============== END OF LOAD BALANCING =============== 15869.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15869.3 PRESSURE: 6033000 158.071 -185.538 51.569 -185.538 60.9547 -82.2557 51.5674 -82.2543 406.712 GPRESSURE: 6033000 205.345 -100.433 -3.25348 -204.601 89.068 -47.27 11.0496 -135.328 421.423 PRESSAVG: 6033000 -12.6463 -19.2518 15.0238 -19.2518 4.84216 38.3393 15.0238 38.3392 10.0497 GPRESSAVG: 6033000 -12.5732 -19.2392 15.6083 -18.7203 4.97744 38.0597 14.9295 38.478 10.0818 TIMING: 6033000 CPU: 15867.5, 0.00263361/step Wall: 15867.5, 0.00263361/step, 2.90209 hours remaining, 211.386719 MB of memory in use. ENERGY: 6033000 647.2887 1843.1460 1853.4742 103.6246 -213075.4402 18376.0247 0.0000 0.0000 34335.4578 -155916.4242 297.2447 -190251.8820 -155819.1924 298.7998 208.5792 238.6120 561489.7047 0.7485 0.8287 PRESSURE: 6034000 -62.6866 -66.2099 89.6173 -66.2083 60.6623 23.351 89.6186 23.3502 -73.2905 GPRESSURE: 6034000 -57.8837 37.1419 80.4629 -50.2734 118.471 2.02844 97.5533 61.2294 -29.8272 PRESSAVG: 6034000 16.8134 -7.67709 11.6543 -7.67709 -10.5783 -13.4289 11.6543 -13.4289 1.88875 GPRESSAVG: 6034000 16.6755 -7.51575 11.3239 -7.92437 -10.4332 -13.2919 11.433 -13.1119 2.07242 TIMING: 6034000 CPU: 15870.1, 0.00260866/step Wall: 15870.1, 0.00260866/step, 2.87388 hours remaining, 211.589844 MB of memory in use. ENERGY: 6034000 630.7419 1835.0227 1845.8331 104.7277 -213312.9025 18374.3342 0.0000 0.0000 34461.3727 -156060.8702 298.3348 -190522.2428 -155971.2340 298.3179 -25.1049 10.2533 562665.1816 2.7080 2.7716 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6035000 WRITING COORDINATES TO RESTART FILE AT STEP 6035000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6035000 -226.987 100.155 60.6454 100.156 -325.152 -99.8227 60.6441 -99.8223 -137.647 GPRESSURE: 6035000 -167.383 105.584 122.052 122.263 -208.529 -38.723 3.65355 -156.773 -216.961 PRESSAVG: 6035000 3.56342 -7.63574 6.07616 -7.63573 -24.6606 8.11186 6.07612 8.11187 19.6547 GPRESSAVG: 6035000 3.30974 -7.37361 5.83443 -7.82186 -24.5712 7.58322 6.58097 7.93385 19.8818 TIMING: 6035000 CPU: 15872.7, 0.00262189/step Wall: 15872.7, 0.00262189/step, 2.88772 hours remaining, 211.589844 MB of memory in use. ENERGY: 6035000 644.8796 1903.2955 1849.9991 106.9362 -212875.9109 17893.1187 0.0000 0.0000 34352.6220 -156125.0598 297.3933 -190477.6819 -156037.7828 297.9642 -229.9285 -197.6242 562594.1054 -0.4808 -0.4599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6035000 WRITING VELOCITIES TO RESTART FILE AT STEP 6035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6036000 156.727 -23.4106 128.119 -23.4105 231.269 -10.9152 128.12 -10.9149 17.427 GPRESSURE: 6036000 171.031 -8.92737 131.085 -39.9091 276.533 33.353 129.477 -51.7575 52.4176 PRESSAVG: 6036000 20.6581 4.24072 6.52053 4.2407 19.0119 19.9428 6.52057 19.9427 -30.4699 GPRESSAVG: 6036000 20.6721 3.95653 6.54334 4.34702 19.1926 20.0646 6.3992 20.4627 -30.6212 TIMING: 6036000 CPU: 15875.4, 0.00262123/step Wall: 15875.4, 0.00262123/step, 2.88627 hours remaining, 211.589844 MB of memory in use. ENERGY: 6036000 665.7029 1876.2236 1852.5450 102.5983 -213617.5849 18506.8299 0.0000 0.0000 34600.2619 -156013.4234 299.5371 -190613.6852 -155917.7750 297.5179 135.1409 166.6606 560406.1675 3.0667 3.0812 LDB: ============= START OF LOAD BALANCING ============== 15879.5 LDB: ============== END OF LOAD BALANCING =============== 15879.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15879.5 LDB: ============= START OF LOAD BALANCING ============== 15879.8 LDB: Largest compute 5798 load 0.025011 is 20.8% of average load 0.120329 LDB: Average compute 0.001364 is 1.1% of average load 0.120329 LDB: TIME 15879.8 LOAD: AVG 0.120329 MAX 0.170113 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.113 MB LDB: TIME 15879.8 LOAD: AVG 0.120329 MAX 0.170113 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.113 MB LDB: TIME 15879.8 LOAD: AVG 0.120329 MAX 0.170113 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15879.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15879.8 PRESSURE: 6037000 7.08574 115.379 2.51388 115.379 62.4355 10.0472 2.51438 10.0471 -192.217 GPRESSURE: 6037000 64.6431 81.7293 -53.3962 104.355 45.322 52.6686 -17.7012 65.7405 -122.728 PRESSAVG: 6037000 10.1635 -21.7861 29.1198 -21.786 11.9101 4.33507 29.1198 4.33504 -7.78004 GPRESSAVG: 6037000 10.3134 -21.5521 29.8415 -22.0417 11.6548 4.40331 28.4322 4.14191 -7.65397 TIMING: 6037000 CPU: 15878, 0.0026373/step Wall: 15878, 0.0026373/step, 2.90323 hours remaining, 212.074219 MB of memory in use. ENERGY: 6037000 647.5307 1930.3978 1841.3328 114.5878 -213095.4255 18229.8203 0.0000 0.0000 34533.6741 -155798.0820 298.9607 -190331.7561 -155698.9963 298.9110 -40.8986 -4.2542 562821.9698 4.7645 4.7714 PRESSURE: 6038000 -96.4584 -50.3023 -168.371 -50.3018 -103.855 -43.7432 -168.37 -43.743 -13.5498 GPRESSURE: 6038000 -69.0784 -54.3817 -247.133 -75.1516 -98.7771 -109.805 -209.593 -11.3249 44.5731 PRESSAVG: 6038000 5.45363 4.57258 -1.46254 4.5726 1.85317 -3.48754 -1.46252 -3.48752 20.0455 GPRESSAVG: 6038000 5.32108 4.35827 -1.79576 4.98798 2.23853 -3.59501 -1.05928 -3.26226 19.8948 TIMING: 6038000 CPU: 15880.6, 0.00260868/step Wall: 15880.6, 0.00260868/step, 2.871 hours remaining, 212.277344 MB of memory in use. ENERGY: 6038000 601.5535 1892.1084 1847.0949 102.2968 -212688.8113 18001.4621 0.0000 0.0000 34700.4275 -155543.8682 300.4043 -190244.2956 -155445.9209 299.4677 -71.2878 -41.0941 561958.7026 9.1174 9.1515 PRESSURE: 6039000 -110.345 -12.7048 85.6047 -12.7047 19.3785 117.247 85.6052 117.247 -165.928 GPRESSURE: 6039000 -116.223 -2.81493 57.5866 92.697 47.8002 147.685 127.862 92.3594 -101.069 PRESSAVG: 6039000 -11.1622 -14.4275 9.61561 -14.4275 -18.6255 33.2679 9.61558 33.2679 13.856 GPRESSAVG: 6039000 -11.0943 -14.1651 9.44949 -14.4221 -18.9745 33.2343 9.66007 33.11 14.09 TIMING: 6039000 CPU: 15883.2, 0.00260743/step Wall: 15883.2, 0.00260743/step, 2.8689 hours remaining, 212.277344 MB of memory in use. ENERGY: 6039000 613.3101 1897.3207 1835.8955 116.9879 -212427.7621 17987.5886 0.0000 0.0000 34588.0628 -155388.5966 299.4315 -189976.6594 -155294.8498 299.6664 -85.6316 -56.4972 563238.1311 -5.3106 -5.3263 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6040000 WRITING COORDINATES TO RESTART FILE AT STEP 6040000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6040000 -487.379 -35.6598 -54.4893 -35.6598 -217.766 8.27022 -54.4893 8.27112 -189.197 GPRESSURE: 6040000 -475.443 -13.318 -32.6084 -55.9311 -162.548 -3.27025 -208.443 17.7918 -171.921 PRESSAVG: 6040000 8.77 -51.6648 13.8005 -51.6648 -16.5219 12.3604 13.8005 12.3604 11.9474 GPRESSAVG: 6040000 9.02976 -51.9218 13.7158 -51.4527 -16.1534 12.5858 13.5218 12.3817 11.7008 TIMING: 6040000 CPU: 15885.9, 0.00268539/step Wall: 15885.9, 0.00268539/step, 2.95393 hours remaining, 212.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6040000 633.1057 1889.9518 1865.9971 111.9413 -212372.7826 17769.5843 0.0000 0.0000 34683.7716 -155418.4307 300.2601 -190102.2023 -155326.8421 299.8413 -298.1140 -269.9705 563885.0788 1.3985 1.5257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6040000 WRITING VELOCITIES TO RESTART FILE AT STEP 6040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15890.1 LDB: ============== END OF LOAD BALANCING =============== 15890.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15890.1 LDB: ============= START OF LOAD BALANCING ============== 15890.3 LDB: Largest compute 5797 load 0.025547 is 21.2% of average load 0.120379 LDB: Average compute 0.001363 is 1.1% of average load 0.120379 LDB: TIME 15890.3 LOAD: AVG 0.120379 MAX 0.169318 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 15890.3 LOAD: AVG 0.120379 MAX 0.169318 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.773 MB LDB: TIME 15890.3 LOAD: AVG 0.120379 MAX 0.169318 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15890.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15890.3 PRESSURE: 6041000 -36.7046 17.6272 -156.151 17.6266 -237.282 -9.98253 -156.151 -9.9832 -68.7551 GPRESSURE: 6041000 8.70816 22.3642 -112.77 31.5518 -221.459 3.82465 -213.045 -20.0461 -25.8114 PRESSAVG: 6041000 -13.0341 -14.3919 -1.96769 -14.3919 4.04929 -22.7213 -1.96765 -22.7214 12.7806 GPRESSAVG: 6041000 -13.0012 -14.5962 -1.81848 -14.2582 3.80994 -22.5889 -1.82306 -23.3332 12.9626 TIMING: 6041000 CPU: 15888.5, 0.0026383/step Wall: 15888.5, 0.0026383/step, 2.9014 hours remaining, 212.195312 MB of memory in use. ENERGY: 6041000 643.9524 1827.8063 1853.7177 102.1018 -212452.1141 18015.1754 0.0000 0.0000 34520.6281 -155488.7323 298.8477 -190009.3604 -155392.5702 299.9735 -114.2472 -79.5207 564639.5290 1.2653 1.2571 PRESSURE: 6042000 -95.4487 14.7312 19.7897 14.7309 -53.3911 173.611 19.79 173.611 51.7346 GPRESSURE: 6042000 -63.7577 -0.156329 -35.0348 -28.7624 12.2339 76.7629 27.2107 225.975 52.2421 PRESSAVG: 6042000 -11.6868 19.2746 -8.81057 19.2746 25.1214 -15.8955 -8.81059 -15.8956 -13.8942 GPRESSAVG: 6042000 -11.8127 19.4298 -8.86662 19.0258 25.2066 -15.9874 -8.76688 -15.3443 -14.0443 TIMING: 6042000 CPU: 15891.1, 0.00260717/step Wall: 15891.1, 0.00260717/step, 2.86644 hours remaining, 212.394531 MB of memory in use. ENERGY: 6042000 650.9243 1914.5154 1848.5691 108.4634 -213045.2978 18282.4681 0.0000 0.0000 34569.8507 -155670.5068 299.2739 -190240.3575 -155573.8410 299.8674 -32.3684 0.2395 561525.6472 -0.1532 -0.2168 PRESSURE: 6043000 20.7198 -60.3195 72.2992 -60.3191 -231.401 -195.067 72.2988 -195.068 -125.714 GPRESSURE: 6043000 8.64555 -82.259 73.109 -32.4262 -197.134 -185.748 75.3042 -206.007 -47.188 PRESSAVG: 6043000 1.30637 13.1044 31.9272 13.1044 21.736 -8.63127 31.9272 -8.63132 -6.54644 GPRESSAVG: 6043000 1.33966 13.02 31.3838 13.4548 21.598 -8.49744 32.1706 -8.84998 -6.51634 TIMING: 6043000 CPU: 15893.8, 0.00261576/step Wall: 15893.8, 0.00261576/step, 2.87516 hours remaining, 212.394531 MB of memory in use. ENERGY: 6043000 634.1415 1856.4276 1850.8490 103.4741 -212684.5956 18112.1453 0.0000 0.0000 34209.3008 -155918.2573 296.1525 -190127.5581 -155827.4708 299.0931 -112.1316 -78.5587 564271.3045 5.4987 5.4738 PRESSURE: 6044000 -96.7968 95.4695 7.29282 95.4702 -137.215 -90.9798 7.2925 -90.9795 87.3108 GPRESSURE: 6044000 -79.7745 70.1106 -85.9079 35.8426 -86.3327 -69.9252 35.6053 -124.073 128.008 PRESSAVG: 6044000 -13.5799 -20.4566 10.936 -20.4566 18.5937 4.44006 10.936 4.44005 25.1738 GPRESSAVG: 6044000 -13.9543 -19.939 11.1622 -20.8119 18.6606 3.81103 10.9606 5.07044 25.2668 TIMING: 6044000 CPU: 15896.4, 0.0026109/step Wall: 15896.4, 0.0026109/step, 2.86909 hours remaining, 212.394531 MB of memory in use. ENERGY: 6044000 642.6509 1907.7248 1847.9188 107.1637 -213300.5387 18252.0174 0.0000 0.0000 34491.6435 -156051.4196 298.5968 -190543.0631 -155962.3301 298.3650 -48.9004 -12.6998 561883.8423 10.0626 9.9910 LDB: ============= START OF LOAD BALANCING ============== 15900.5 LDB: ============== END OF LOAD BALANCING =============== 15900.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15900.5 LDB: ============= START OF LOAD BALANCING ============== 15900.8 LDB: Largest compute 5797 load 0.025687 is 21.3% of average load 0.120405 LDB: Average compute 0.001367 is 1.1% of average load 0.120405 LDB: TIME 15900.8 LOAD: AVG 0.120405 MAX 0.170843 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.461 MB LDB: TIME 15900.8 LOAD: AVG 0.120405 MAX 0.170843 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: TIME 15900.8 LOAD: AVG 0.120405 MAX 0.170843 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15900.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15900.8 PRESSURE: 6045000 -105.743 82.3162 103.662 82.3158 -25.7818 -40.3358 103.663 -40.3372 -46.7332 GPRESSURE: 6045000 -68.0231 23.0593 162.329 34.021 50.4994 -86.338 92.2779 -111.793 -65.1545 PRESSAVG: 6045000 -0.0521011 27.1044 -14.6623 27.1044 -13.0697 -37.8976 -14.6623 -37.8976 25.9532 GPRESSAVG: 6045000 0.116195 26.6405 -14.6024 27.2862 -12.9609 -37.9198 -14.604 -38.1094 25.4277 TIMING: 6045000 CPU: 15899, 0.00262739/step Wall: 15899, 0.00262739/step, 2.88648 hours remaining, 212.605469 MB of memory in use. ENERGY: 6045000 674.2211 1938.4504 1828.0535 100.9191 -212712.4444 18075.9205 0.0000 0.0000 34581.0958 -155513.7840 299.3712 -190094.8798 -155422.9922 298.7026 -59.4194 -27.5594 562022.4139 4.2771 4.1943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6045000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6045000 WRITING COORDINATES TO RESTART FILE AT STEP 6045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6046000 -218.076 88.5875 -48.4118 88.5879 -30.817 87.8005 -48.4107 87.8017 -402.515 GPRESSURE: 6046000 -137.883 70.9741 -35.6689 66.701 -35.308 158.389 -51.4915 51.1327 -384.682 PRESSAVG: 6046000 -1.77074 -2.0844 1.05469 -2.08442 -11.4711 23.9709 1.05467 23.971 15.1935 GPRESSAVG: 6046000 -1.69616 -1.9649 0.751813 -1.93062 -11.7912 24.5527 1.07644 23.5306 15.3802 TIMING: 6046000 CPU: 15901.6, 0.00264609/step Wall: 15901.6, 0.00264609/step, 2.90629 hours remaining, 212.808594 MB of memory in use. ENERGY: 6046000 608.5980 1864.5022 1860.9513 107.7605 -212366.2988 17834.6265 0.0000 0.0000 34485.2690 -155604.5914 298.5416 -190089.8604 -155513.6180 299.6857 -217.1360 -185.9577 561646.2175 0.6506 0.6310 PRESSURE: 6047000 -46.5792 202.548 -45.2955 202.546 148.253 97.8698 -45.2962 97.8715 -66.8017 GPRESSURE: 6047000 58.7695 232.436 36.3307 200.51 165.331 98.8609 -31.6679 83.957 -75.6976 PRESSAVG: 6047000 -22.6317 22.5603 -1.81086 22.5602 52.6609 33.2163 -1.81087 33.2163 -34.2112 GPRESSAVG: 6047000 -22.7642 22.821 -1.4694 22.2999 52.5996 32.9771 -1.99229 33.747 -34.1535 TIMING: 6047000 CPU: 15904.3, 0.00261246/step Wall: 15904.3, 0.00261246/step, 2.86862 hours remaining, 212.808594 MB of memory in use. ENERGY: 6047000 642.0834 1905.0659 1838.0061 111.7683 -213331.7145 18301.1744 0.0000 0.0000 34492.3577 -156041.2587 298.6030 -190533.6165 -155946.2491 299.3722 11.6240 49.4677 560804.7420 -1.3940 -1.4394 PRESSURE: 6048000 5.65228 44.9449 -9.16932 44.9451 -271.712 84.0916 -9.16901 84.0923 -172.463 GPRESSURE: 6048000 54.2321 -24.5027 -109.044 45.5423 -230.321 54.9263 29.2024 8.2984 -167.364 PRESSAVG: 6048000 21.6326 34.4351 14.9599 34.4351 2.05105 13.2284 14.9599 13.2284 -15.6308 GPRESSAVG: 6048000 21.3689 34.5478 15.1327 34.2603 2.18309 13.2608 15.159 13.1538 -15.5208 TIMING: 6048000 CPU: 15906.9, 0.00260575/step Wall: 15906.9, 0.00260575/step, 2.86053 hours remaining, 212.808594 MB of memory in use. ENERGY: 6048000 653.0337 1828.8593 1835.5429 105.0436 -212814.7865 18060.5442 0.0000 0.0000 34503.9531 -155827.8097 298.7034 -190331.7628 -155733.9228 298.6664 -146.1742 -114.4843 563201.0603 2.6843 2.6771 LDB: ============= START OF LOAD BALANCING ============== 15911 LDB: ============== END OF LOAD BALANCING =============== 15911 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15911 LDB: ============= START OF LOAD BALANCING ============== 15911.3 LDB: Largest compute 5797 load 0.025293 is 21.0% of average load 0.120369 LDB: Average compute 0.001356 is 1.1% of average load 0.120369 LDB: TIME 15911.3 LOAD: AVG 0.120369 MAX 0.173029 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.992 MB LDB: TIME 15911.3 LOAD: AVG 0.120369 MAX 0.173029 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: TIME 15911.3 LOAD: AVG 0.120369 MAX 0.173029 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15911.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15911.3 PRESSURE: 6049000 -9.77224 20.237 -136.357 20.238 -3.05628 80.4493 -136.357 80.4473 -62.7175 GPRESSURE: 6049000 56.3915 21.4628 -169.599 12.8772 -29.7354 82.9764 -52.7293 -54.5752 0.655083 PRESSAVG: 6049000 -14.5049 -32.6856 6.69586 -32.6856 15.0025 26.911 6.69584 26.911 6.1335 GPRESSAVG: 6049000 -14.3101 -32.5041 6.2218 -32.9781 15.0724 26.9111 6.88497 26.929 6.25092 TIMING: 6049000 CPU: 15909.5, 0.00263029/step Wall: 15909.5, 0.00263029/step, 2.88674 hours remaining, 213.378906 MB of memory in use. ENERGY: 6049000 659.9484 1896.4000 1812.0657 102.3889 -213033.1327 18123.7243 0.0000 0.0000 34661.5024 -155777.1030 300.0673 -190438.6054 -155688.6377 299.0966 -25.1820 9.1037 560105.1992 2.2104 2.3377 PRESSURE: 6050000 1.87391 49.8788 -90.8425 49.8775 -29.4206 -103.777 -90.8426 -103.777 -379.941 GPRESSURE: 6050000 51.27 -31.8945 -72.1716 32.2124 38.691 -116.64 -73.9258 -123.204 -400.145 PRESSAVG: 6050000 27.168 -1.06832 -0.737216 -1.06828 11.7956 7.51044 -0.737221 7.51049 -43.5793 GPRESSAVG: 6050000 27.0337 -1.24665 0.206947 -0.800291 11.8512 7.38973 -0.99265 7.29365 -43.666 TIMING: 6050000 CPU: 15912.1, 0.00261423/step Wall: 15912.1, 0.00261423/step, 2.86839 hours remaining, 213.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6050000 667.6364 1806.4793 1849.5353 106.8103 -212768.2908 18103.2816 0.0000 0.0000 34731.3030 -155503.2449 300.6716 -190234.5479 -155412.5682 299.7204 -135.8294 -103.3945 564071.5643 -1.5386 -1.5937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6050000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6050000 WRITING COORDINATES TO RESTART FILE AT STEP 6050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6051000 -95.0434 -26.4607 150.958 -26.4609 197.14 127.762 150.96 127.763 -60.6251 GPRESSURE: 6051000 -32.1117 1.71688 169.923 16.4359 208.279 78.0372 203.103 260.579 -30.4312 PRESSAVG: 6051000 -17.1397 1.81227 -7.82713 1.8123 6.39389 17.5634 -7.82712 17.5633 7.02916 GPRESSAVG: 6051000 -16.8639 1.80958 -7.9414 2.20397 6.19417 17.5783 -7.63322 17.8112 7.03943 TIMING: 6051000 CPU: 15914.8, 0.0026905/step Wall: 15914.8, 0.0026905/step, 2.95133 hours remaining, 213.707031 MB of memory in use. ENERGY: 6051000 634.3651 1911.3670 1822.5846 102.1929 -212991.2920 18183.9552 0.0000 0.0000 34669.9225 -155666.9048 300.1402 -190336.8272 -155572.5444 299.2617 13.8239 48.5786 560834.4453 -1.2389 -1.2101 PRESSURE: 6052000 -22.2605 -17.0688 -93.8676 -17.0694 51.572 139.133 -93.8671 139.131 -101.524 GPRESSURE: 6052000 8.05925 56.2808 -112.332 -48.4969 97.8695 107.486 -47.3668 133.104 -63.5309 PRESSAVG: 6052000 0.955101 21.7766 -6.04455 21.7766 14.8398 -19.8379 -6.04454 -19.8379 -14.2493 GPRESSAVG: 6052000 0.987131 22.1524 -6.74197 21.4774 14.7654 -20.0138 -5.74916 -19.3767 -14.4428 TIMING: 6052000 CPU: 15917.4, 0.00260922/step Wall: 15917.4, 0.00260922/step, 2.86144 hours remaining, 213.707031 MB of memory in use. ENERGY: 6052000 623.6302 1876.6010 1842.5559 107.2418 -212948.7516 18147.3648 0.0000 0.0000 34643.0773 -155708.2807 299.9078 -190351.3580 -155612.9572 299.5794 -24.0707 14.1326 561913.6644 0.5152 0.4366 LDB: ============= START OF LOAD BALANCING ============== 15921.6 LDB: ============== END OF LOAD BALANCING =============== 15921.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15921.6 LDB: ============= START OF LOAD BALANCING ============== 15921.8 LDB: Largest compute 5797 load 0.024457 is 20.3% of average load 0.120402 LDB: Average compute 0.001359 is 1.1% of average load 0.120402 LDB: TIME 15921.8 LOAD: AVG 0.120402 MAX 0.166842 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 15921.8 LOAD: AVG 0.120402 MAX 0.166842 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: TIME 15921.8 LOAD: AVG 0.120402 MAX 0.166842 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15921.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15921.8 PRESSURE: 6053000 -47.5466 47.1898 11.7804 47.1901 121.845 8.01096 11.7804 8.01118 36.689 GPRESSURE: 6053000 3.05045 14.448 -34.6792 34.5108 115.101 -11.1512 -59.7043 45.0975 106.533 PRESSAVG: 6053000 8.50201 -9.69326 26.2585 -9.69325 -1.39892 27.0538 26.2585 27.0538 9.32839 GPRESSAVG: 6053000 8.07151 -9.76749 27.1134 -9.23941 -0.914441 27.2442 25.3118 27.2146 9.48855 TIMING: 6053000 CPU: 15920, 0.00262838/step Wall: 15920, 0.00262838/step, 2.88172 hours remaining, 212.359375 MB of memory in use. ENERGY: 6053000 644.4862 1836.1085 1843.4217 106.7743 -212759.3240 18196.7158 0.0000 0.0000 34785.3249 -155346.4926 301.1392 -190131.8175 -155253.5469 300.0710 36.9959 74.8949 562345.6179 5.4772 5.5485 PRESSURE: 6054000 -44.5461 -110.465 8.43795 -110.464 -188.605 -59.0828 8.43722 -59.0838 -177.018 GPRESSURE: 6054000 -4.91455 -89.3038 -17.4293 -95.146 -139.41 -67.7406 50.4347 -49.3748 -170.996 PRESSAVG: 6054000 -0.507328 -13.4111 34.5095 -13.4111 -9.61792 -19.4599 34.5095 -19.4599 8.96381 GPRESSAVG: 6054000 -0.206483 -13.5279 34.1715 -13.7118 -9.67835 -19.1733 35.3301 -19.9841 8.8829 TIMING: 6054000 CPU: 15922.6, 0.00260927/step Wall: 15922.6, 0.00260927/step, 2.86005 hours remaining, 212.429688 MB of memory in use. ENERGY: 6054000 651.3774 1941.9087 1823.0012 110.4157 -212400.5377 17990.3208 0.0000 0.0000 34389.6216 -155493.8923 297.7136 -189883.5139 -155404.9306 299.8742 -136.7233 -105.1069 563645.4215 -0.3871 -0.3340 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6055000 WRITING COORDINATES TO RESTART FILE AT STEP 6055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6055000 -210.915 26.4066 80.4394 26.4069 -21.9345 64.0559 80.4387 64.058 -139.463 GPRESSURE: 6055000 -116.483 27.5994 134.625 -5.89809 -13.3732 116.117 9.79816 26.4638 -129.884 PRESSAVG: 6055000 17.8332 -37.1642 57.3918 -37.1642 15.6253 9.23637 57.3918 9.23638 -26.5203 GPRESSAVG: 6055000 18.3105 -37.0335 56.9027 -37.276 15.5154 9.14682 57.3165 9.12379 -26.6843 TIMING: 6055000 CPU: 15925.3, 0.00267475/step Wall: 15925.3, 0.00267475/step, 2.93108 hours remaining, 212.554688 MB of memory in use. ENERGY: 6055000 631.8423 1871.3582 1867.3240 99.8070 -213268.1164 18372.7549 0.0000 0.0000 34746.2309 -155678.7992 300.8008 -190425.0301 -155581.5586 299.2900 -124.1044 -86.5799 563829.2172 2.3127 2.3805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6055000 PRESSURE: 6056000 121.546 117.39 -105.07 117.39 -21.7544 -94.9915 -105.069 -94.9913 -159.33 GPRESSURE: 6056000 165.585 158.207 -64.702 77.7247 -5.24276 -66.8614 -107.098 -121.939 -127.854 PRESSAVG: 6056000 5.21294 -19.4084 -0.695737 -19.4084 11.8745 26.6375 -0.695734 26.6375 -26.4166 GPRESSAVG: 6056000 5.05926 -19.4669 0.0338474 -19.1617 11.7289 26.4394 -1.10491 26.7388 -26.1466 TIMING: 6056000 CPU: 15927.9, 0.0026128/step Wall: 15927.9, 0.0026128/step, 2.86247 hours remaining, 212.554688 MB of memory in use. ENERGY: 6056000 602.7669 1926.7284 1824.4748 100.3084 -213197.1476 18288.3465 0.0000 0.0000 34539.6933 -155914.8294 299.0128 -190454.5227 -155827.9799 298.9048 -19.8462 10.8295 562838.6735 -3.1097 -3.1195 LDB: ============= START OF LOAD BALANCING ============== 15932.1 LDB: ============== END OF LOAD BALANCING =============== 15932.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15932.1 LDB: ============= START OF LOAD BALANCING ============== 15932.3 LDB: Largest compute 5797 load 0.025634 is 21.3% of average load 0.120354 LDB: Average compute 0.001362 is 1.1% of average load 0.120354 LDB: TIME 15932.3 LOAD: AVG 0.120354 MAX 0.170597 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 15932.3 LOAD: AVG 0.120354 MAX 0.170597 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 15932.3 LOAD: AVG 0.120354 MAX 0.170597 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15932.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15932.4 PRESSURE: 6057000 -262.192 17.6037 225.899 17.6049 -136.333 -26.287 225.899 -26.2865 -55.9524 GPRESSURE: 6057000 -152.072 42.6534 147.806 -0.243537 -131.548 -77.7265 243.141 58.8255 -70.3161 PRESSAVG: 6057000 -12.5593 -9.16769 -19.7435 -9.16767 7.60908 16.8116 -19.7435 16.8116 4.51873 GPRESSAVG: 6057000 -12.7788 -9.55589 -19.8526 -9.40278 7.82931 17.1816 -19.545 16.7188 4.50889 TIMING: 6057000 CPU: 15930.6, 0.0026264/step Wall: 15930.6, 0.0026264/step, 2.87664 hours remaining, 211.515625 MB of memory in use. ENERGY: 6057000 636.2202 1849.3567 1840.4854 109.2424 -212681.7791 17923.8591 0.0000 0.0000 34668.3809 -155654.2344 300.1268 -190322.6154 -155561.4041 298.9424 -151.4924 -117.9787 562363.8751 -0.1438 -0.1469 PRESSURE: 6058000 10.0402 -105.902 27.1153 -105.901 46.351 83.7527 27.115 83.7522 -95.5203 GPRESSURE: 6058000 35.8 -122.857 -6.78487 -62.4858 94.655 143.093 48.5495 32.3311 -64.5528 PRESSAVG: 6058000 -4.08251 12.2454 4.13345 12.2454 18.5393 -31.5176 4.13343 -31.5176 -8.1344 GPRESSAVG: 6058000 -4.45223 12.2637 3.95039 12.3481 18.5939 -31.8152 4.20317 -32.0609 -7.98894 TIMING: 6058000 CPU: 15933.2, 0.00261374/step Wall: 15933.2, 0.00261374/step, 2.86205 hours remaining, 211.656250 MB of memory in use. ENERGY: 6058000 612.3144 1879.9504 1841.6687 104.3083 -213402.8653 18288.1973 0.0000 0.0000 34709.9956 -155966.4305 300.4871 -190676.4261 -155868.9101 299.4372 -13.0430 21.9674 562321.7546 2.1075 2.0509 PRESSURE: 6059000 -142.319 -98.903 -9.63676 -98.9026 -110.084 108.125 -9.63705 108.124 -149.062 GPRESSURE: 6059000 -89.573 -48.4251 -96.7703 -127.832 -96.4981 31.5132 -15.5404 90.0932 -124.187 PRESSAVG: 6059000 -29.0554 14.9815 -19.9503 14.9816 6.02654 7.79921 -19.9503 7.79923 11.4918 GPRESSAVG: 6059000 -28.9087 15.185 -19.6309 14.81 5.95777 7.40266 -20.2878 8.61172 11.4252 TIMING: 6059000 CPU: 15935.8, 0.00261539/step Wall: 15935.8, 0.00261539/step, 2.86313 hours remaining, 211.656250 MB of memory in use. ENERGY: 6059000 644.0111 1864.5377 1814.4212 103.6325 -212488.4105 17943.6201 0.0000 0.0000 34586.7230 -155531.4650 299.4199 -190118.1880 -155432.0956 299.2153 -133.8216 -103.4193 563252.5220 -3.8457 -3.8419 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6060000 WRITING COORDINATES TO RESTART FILE AT STEP 6060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6060000 -71.1507 183.848 -13.6951 183.85 76.2181 5.75027 -13.6948 5.75034 245.768 GPRESSURE: 6060000 -32.8391 200.237 -78.1356 195.627 123.599 62.9696 -0.0828443 -4.21197 264.001 PRESSAVG: 6060000 -36.0332 6.68698 6.17431 6.68696 34.5099 -20.2617 6.17431 -20.2618 -18.5514 GPRESSAVG: 6060000 -35.9416 6.64796 6.18046 7.00907 34.545 -20.3685 6.18876 -20.7344 -18.737 TIMING: 6060000 CPU: 15938.8, 0.00302351/step Wall: 15938.8, 0.00302351/step, 3.30906 hours remaining, 211.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6060000 644.8051 1842.2195 1819.1350 107.3364 -212938.4808 18250.5010 0.0000 0.0000 34726.9327 -155547.5511 300.6337 -190274.4839 -155457.0576 300.0471 83.6119 118.2539 561965.7224 -6.6916 -6.7112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6060000 LDB: ============= START OF LOAD BALANCING ============== 15943 LDB: ============== END OF LOAD BALANCING =============== 15943 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15943 LDB: ============= START OF LOAD BALANCING ============== 15943.2 LDB: Largest compute 5797 load 0.025808 is 21.4% of average load 0.120336 LDB: Average compute 0.001367 is 1.1% of average load 0.120336 LDB: TIME 15943.2 LOAD: AVG 0.120336 MAX 0.170723 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 15943.2 LOAD: AVG 0.120336 MAX 0.170723 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: TIME 15943.2 LOAD: AVG 0.120336 MAX 0.170723 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15943.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15943.2 PRESSURE: 6061000 -154.036 14.1739 -39.5322 14.1745 246.288 -87.588 -39.5314 -87.5874 59.2178 GPRESSURE: 6061000 -139.504 28.345 -49.8271 -4.64606 314.549 -130.069 -57.7737 -131.867 60.6802 PRESSAVG: 6061000 -10.3847 19.8113 -7.63071 19.8113 37.8703 9.62647 -7.63072 9.62642 -15.7113 GPRESSAVG: 6061000 -10.5512 19.745 -7.98239 19.8515 37.9602 9.71916 -7.40579 9.80469 -15.7804 TIMING: 6061000 CPU: 15941.5, 0.00263994/step Wall: 15941.5, 0.00263994/step, 2.88854 hours remaining, 211.789062 MB of memory in use. ENERGY: 6061000 644.5793 1869.8472 1838.0453 94.5781 -213077.7772 18357.6754 0.0000 0.0000 34699.6608 -155573.3912 300.3976 -190273.0520 -155482.4206 299.5091 50.4902 78.5751 561168.7579 3.9248 3.8762 PRESSURE: 6062000 -1.96979 -32.2769 -4.76958 -32.2772 -25.143 139.221 -4.76971 139.22 -113.673 GPRESSURE: 6062000 11.942 -53.5013 56.5387 -2.35747 -25.5559 144.662 -52.1199 139.152 -38.8741 PRESSAVG: 6062000 -24.9822 16.958 -4.77502 16.958 5.83633 3.93106 -4.77505 3.93099 25.3926 GPRESSAVG: 6062000 -24.6539 17.024 -4.31406 17.1402 5.78897 4.17705 -4.97936 3.82745 25.4468 TIMING: 6062000 CPU: 15944.1, 0.0026308/step Wall: 15944.1, 0.0026308/step, 2.8778 hours remaining, 211.789062 MB of memory in use. ENERGY: 6062000 639.3600 1913.5656 1830.7592 104.5857 -212649.7787 18090.8709 0.0000 0.0000 34369.0734 -155701.5640 297.5357 -190070.6374 -155609.1610 299.6525 -46.9285 -17.4960 562970.1975 2.0822 2.1940 PRESSURE: 6063000 -46.2337 9.1417 114.115 9.14239 138.232 99.3917 114.115 99.3914 -6.71514 GPRESSURE: 6063000 21.9944 27.3459 60.8977 67.1515 168.578 -26.6254 167.615 125.732 -0.240672 PRESSAVG: 6063000 -9.97923 -8.73762 43.059 -8.73767 23.4095 10.7495 43.0589 10.7496 -25.0338 GPRESSAVG: 6063000 -10.0547 -9.04317 42.758 -8.77961 23.3767 10.3938 43.1659 11.182 -24.8021 TIMING: 6063000 CPU: 15946.7, 0.00262672/step Wall: 15946.7, 0.00262672/step, 2.87261 hours remaining, 211.789062 MB of memory in use. ENERGY: 6063000 632.5533 1895.6654 1825.7927 101.8435 -213286.6080 18320.3001 0.0000 0.0000 34486.3257 -156024.1273 298.5508 -190510.4530 -155936.9636 298.8820 28.4277 63.4438 562145.2580 -3.8678 -3.8267 PRESSURE: 6064000 -248.173 6.2854 -16.6112 6.28555 75.5924 -73.544 -16.6097 -73.5457 -389.883 GPRESSURE: 6064000 -204.247 30.426 -61.0061 8.39045 -9.29592 29.574 3.86783 -76.8394 -264.458 PRESSAVG: 6064000 -13.7918 -0.550619 23.9228 -0.550655 -17.139 -4.96376 23.9228 -4.96378 35.0403 GPRESSAVG: 6064000 -13.437 -0.0209086 24.3092 -0.321905 -17.4751 -4.639 23.6687 -5.22393 34.9956 TIMING: 6064000 CPU: 15949.3, 0.00262246/step Wall: 15949.3, 0.00262246/step, 2.86722 hours remaining, 211.789062 MB of memory in use. ENERGY: 6064000 648.6012 1868.9236 1804.9923 113.1054 -212813.9609 17806.0737 0.0000 0.0000 34396.6099 -156175.6548 297.7741 -190572.2647 -156083.2735 298.2638 -187.4880 -159.3337 562159.7749 1.3698 1.3611 LDB: ============= START OF LOAD BALANCING ============== 15953.5 LDB: ============== END OF LOAD BALANCING =============== 15953.5 LDB: =============== DONE WITH MIGRATION ================ 15953.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15953.7 LDB: Largest compute 5797 load 0.026131 is 21.7% of average load 0.120410 LDB: Average compute 0.001368 is 1.1% of average load 0.120410 LDB: TIME 15953.8 LOAD: AVG 0.12041 MAX 0.17062 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 15953.8 LOAD: AVG 0.12041 MAX 0.17062 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.32 MB LDB: TIME 15953.8 LOAD: AVG 0.12041 MAX 0.17062 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15953.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15953.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6065000 WRITING COORDINATES TO RESTART FILE AT STEP 6065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6065000 -150.103 128.333 55.84 128.333 -0.73636 -103.165 55.8403 -103.166 214.882 GPRESSURE: 6065000 -100.798 113.499 44.0925 145.068 49.789 -131.581 3.03431 -7.30699 214.2 PRESSAVG: 6065000 11.2439 21.0577 8.62407 21.0577 -15.2218 -18.583 8.62406 -18.5831 -7.81398 GPRESSAVG: 6065000 11.1941 20.7952 8.4166 20.6922 -15.2074 -18.6643 8.62241 -18.6816 -7.64537 TIMING: 6065000 CPU: 15952, 0.00268185/step Wall: 15952, 0.00268185/step, 2.93141 hours remaining, 211.730469 MB of memory in use. ENERGY: 6065000 645.1239 1901.2070 1867.2823 106.1775 -213593.3433 18509.7919 0.0000 0.0000 34298.5182 -156265.2425 296.9249 -190563.7608 -156171.8080 297.5874 21.3474 54.3969 562132.4804 -3.9306 -3.8862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6065000 PRESSURE: 6066000 -23.6562 -89.891 14.7235 -89.8908 166.102 52.3911 14.7236 52.391 39.2877 GPRESSURE: 6066000 28.6592 -47.5447 28.1723 -105.754 172.753 141.415 -18.7339 36.6181 74.7539 PRESSAVG: 6066000 13.0566 -18.15 -3.48971 -18.15 44.0112 -31.6184 -3.4897 -31.6184 -32.1748 GPRESSAVG: 6066000 13.0085 -18.3764 -3.8817 -18.2572 43.9874 -31.4938 -2.80688 -31.844 -32.1633 TIMING: 6066000 CPU: 15954.6, 0.0026218/step Wall: 15954.6, 0.0026218/step, 2.86504 hours remaining, 211.730469 MB of memory in use. ENERGY: 6066000 624.0119 1859.7137 1838.4559 116.5660 -213068.8457 18205.5775 0.0000 0.0000 34424.8491 -155999.6716 298.0186 -190424.5207 -155907.3134 298.3877 60.5779 92.0555 561049.1107 8.2977 8.2775 PRESSURE: 6067000 -234.462 -238.443 72.6032 -238.443 -375.804 -71.4835 72.6021 -71.4835 41.3393 GPRESSURE: 6067000 -164.786 -115.389 24.2022 -197.455 -333.171 -117.643 50.0161 -71.2682 22.719 PRESSAVG: 6067000 -13.8586 7.75431 35.8374 7.75432 -18.6532 2.84842 35.8374 2.8484 46.852 GPRESSAVG: 6067000 -13.7137 7.40675 35.731 7.93581 -18.7294 2.98054 35.9011 2.67342 46.8046 TIMING: 6067000 CPU: 15957.2, 0.00260669/step Wall: 15957.2, 0.00260669/step, 2.84781 hours remaining, 211.730469 MB of memory in use. ENERGY: 6067000 688.3940 1894.9060 1841.0933 107.3676 -212414.1768 17819.4301 0.0000 0.0000 34421.8757 -155641.1102 297.9928 -190062.9859 -155542.6580 299.2670 -189.6425 -158.4128 561583.4240 4.7801 4.7872 PRESSURE: 6068000 -350.044 -20.3639 15.0813 -20.3633 -218.238 -12.2149 15.0813 -12.214 -274.161 GPRESSURE: 6068000 -339.888 -0.88255 -29.4507 -72.3815 -182.927 24.2952 37.6016 15.9222 -233.238 PRESSAVG: 6068000 17.1066 -14.291 27.4926 -14.291 -31.5831 7.20479 27.4926 7.20476 2.79983 GPRESSAVG: 6068000 16.978 -14.3064 27.637 -13.9504 -31.2978 6.88159 27.5626 7.58719 3.02575 TIMING: 6068000 CPU: 15959.9, 0.00261669/step Wall: 15959.9, 0.00261669/step, 2.85801 hours remaining, 211.730469 MB of memory in use. ENERGY: 6068000 684.3556 1909.0918 1844.0897 108.8117 -212806.2593 17900.8339 0.0000 0.0000 34678.6085 -155680.4680 300.2154 -190359.0765 -155582.8514 299.4768 -280.8146 -252.0178 563860.4304 -3.8922 -3.7647 LDB: ============= START OF LOAD BALANCING ============== 15964 LDB: ============== END OF LOAD BALANCING =============== 15964 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15964 LDB: ============= START OF LOAD BALANCING ============== 15964.3 LDB: Largest compute 5798 load 0.026971 is 22.4% of average load 0.120288 LDB: Average compute 0.001371 is 1.1% of average load 0.120288 LDB: TIME 15964.3 LOAD: AVG 0.120288 MAX 0.171046 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.609 MB LDB: TIME 15964.3 LOAD: AVG 0.120288 MAX 0.171046 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.68 MB LDB: TIME 15964.3 LOAD: AVG 0.120288 MAX 0.171046 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15964.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15964.3 PRESSURE: 6069000 69.1704 -97.0924 24.2774 -97.0927 65.9155 -133.359 24.2765 -133.36 34.066 GPRESSURE: 6069000 83.5158 -16.9833 11.9961 -75.82 159.676 -106.678 48.4053 -214.21 35.9876 PRESSAVG: 6069000 -10.9054 37.6582 -2.67259 37.6582 7.17134 -20.486 -2.6726 -20.486 6.53942 GPRESSAVG: 6069000 -10.9275 38.1761 -2.15253 36.9162 6.97235 -20.5019 -3.11058 -20.8825 6.46812 TIMING: 6069000 CPU: 15962.5, 0.00263568/step Wall: 15962.5, 0.00263568/step, 2.87802 hours remaining, 210.757812 MB of memory in use. ENERGY: 6069000 594.3468 1880.9820 1853.3063 108.7825 -212993.9529 18213.3649 0.0000 0.0000 34413.8265 -155929.3440 297.9231 -190343.1704 -155832.4517 299.1473 56.3840 93.0599 563337.5772 0.9351 0.8377 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6070000 WRITING COORDINATES TO RESTART FILE AT STEP 6070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6070000 -144.442 -121.12 -111.054 -121.122 5.08633 124.466 -111.053 124.466 -136.103 GPRESSURE: 6070000 -79.3018 -169.664 -39.5033 -37.4013 40.0492 179.178 -110.277 80.2523 -136.341 PRESSAVG: 6070000 -8.46528 15.5202 -16.1363 15.5202 7.22163 -15.474 -16.1363 -15.474 -13.1499 GPRESSAVG: 6070000 -8.28328 15.5896 -16.8936 15.3524 7.27214 -15.7024 -15.6297 -15.2238 -13.2831 TIMING: 6070000 CPU: 15965.2, 0.00265293/step Wall: 15965.2, 0.00265293/step, 2.89611 hours remaining, 210.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6070000 626.9270 1827.6261 1836.4489 112.7941 -213096.4718 18135.0868 0.0000 0.0000 34465.2064 -156092.3825 298.3679 -190557.5889 -155994.1332 298.5917 -91.8196 -58.5312 561500.3008 -4.7978 -4.7648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6070000 PRESSURE: 6071000 7.4562 28.7664 11.0434 28.767 71.4306 9.58248 11.0439 9.58304 -343.453 GPRESSURE: 6071000 10.4406 -1.45136 22.8659 4.7625 60.7087 70.9443 -33.2208 -46.4813 -228.497 PRESSAVG: 6071000 -9.85516 -30.5966 -24.307 -30.5966 25.09 17.2768 -24.307 17.2768 -12.3093 GPRESSAVG: 6071000 -9.74351 -30.594 -23.8436 -30.219 24.8219 17.6633 -24.4463 16.9955 -12.0921 TIMING: 6071000 CPU: 15967.8, 0.00261101/step Wall: 15967.8, 0.00261101/step, 2.84963 hours remaining, 210.882812 MB of memory in use. ENERGY: 6071000 611.1860 1832.0607 1810.3784 92.5558 -212748.7607 17996.4877 0.0000 0.0000 34600.2369 -155805.8552 299.5369 -190406.0921 -155713.3577 298.6483 -88.1886 -52.4493 562358.5925 0.9752 0.9954 PRESSURE: 6072000 104.828 147.003 174.345 147.002 92.7749 25.2151 174.344 25.215 312.587 GPRESSURE: 6072000 167.794 124.215 205.077 146.546 109.84 82.0107 183.308 49.3654 334.055 PRESSAVG: 6072000 -8.45189 23.3885 13.4864 23.3884 30.9342 -7.07263 13.4864 -7.07264 -24.3477 GPRESSAVG: 6072000 -8.80934 23.3562 13.1013 23.4713 30.9766 -7.10412 13.8699 -6.27371 -24.2292 TIMING: 6072000 CPU: 15970.4, 0.00261203/step Wall: 15970.4, 0.00261203/step, 2.85002 hours remaining, 210.882812 MB of memory in use. ENERGY: 6072000 632.7055 1877.0846 1833.1239 106.8091 -213313.1644 18401.9362 0.0000 0.0000 34880.1353 -155581.3699 301.9600 -190461.5052 -155482.5337 299.5232 170.0634 203.8963 560158.6081 -0.6218 -0.6873 LDB: ============= START OF LOAD BALANCING ============== 15974.5 LDB: ============== END OF LOAD BALANCING =============== 15974.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15974.5 LDB: ============= START OF LOAD BALANCING ============== 15974.8 LDB: Largest compute 5798 load 0.025733 is 21.4% of average load 0.120353 LDB: Average compute 0.001367 is 1.1% of average load 0.120353 LDB: TIME 15974.8 LOAD: AVG 0.120353 MAX 0.171756 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 15974.8 LOAD: AVG 0.120353 MAX 0.171756 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.988 MB LDB: TIME 15974.8 LOAD: AVG 0.120353 MAX 0.171756 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.988 MB LDB: ============== END OF LOAD BALANCING =============== 15974.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15974.8 PRESSURE: 6073000 -33.1325 135.323 37.6071 135.324 -112.512 -27.9981 37.6076 -27.9984 9.25984 GPRESSURE: 6073000 -5.54674 174.578 14.1099 232.53 -104.212 -44.7475 122.222 -63.1547 77.1899 PRESSAVG: 6073000 17.6639 25.128 24.1071 25.128 -24.6526 -0.643106 24.1071 -0.643099 20.3885 GPRESSAVG: 6073000 17.737 25.1876 24.5486 24.9706 -24.7529 -0.377388 23.3718 -1.40636 20.4303 TIMING: 6073000 CPU: 15973, 0.00262168/step Wall: 15973, 0.00262168/step, 2.85982 hours remaining, 211.589844 MB of memory in use. ENERGY: 6073000 633.1605 1895.6277 1832.5490 92.1117 -212642.4120 18140.2118 0.0000 0.0000 34371.1732 -155677.5780 297.5539 -190048.7513 -155579.0875 299.5088 -45.4616 -10.8562 563200.6328 4.4666 4.4715 PRESSURE: 6074000 -22.654 -128.368 107.425 -128.37 -68.828 115.87 107.424 115.87 -161.663 GPRESSURE: 6074000 14.4309 -168.48 61.4234 -57.9191 -67.3877 197.109 102.796 90.3493 -104.307 PRESSAVG: 6074000 23.1975 16.7064 -18.5178 16.7064 16.0922 8.90354 -18.5178 8.90355 -28.5502 GPRESSAVG: 6074000 23.1212 16.2565 -18.7568 17.1258 16.3586 8.85831 -17.9749 8.78252 -28.7395 TIMING: 6074000 CPU: 15975.6, 0.0026089/step Wall: 15975.6, 0.0026089/step, 2.84515 hours remaining, 211.589844 MB of memory in use. ENERGY: 6074000 629.3445 1851.9179 1851.2957 112.6013 -212393.3427 17880.1600 0.0000 0.0000 34385.8272 -155682.1961 297.6807 -190068.0233 -155589.4053 299.7326 -84.3816 -52.4214 561554.7658 3.5798 3.5801 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6075000 WRITING COORDINATES TO RESTART FILE AT STEP 6075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6075000 -282.825 -25.8959 266.652 -25.8957 -251.287 114.124 266.652 114.123 -157.159 GPRESSURE: 6075000 -200.632 -57.191 233.825 37.4822 -212.425 72.9333 344.899 154.509 -197.129 PRESSAVG: 6075000 -22.5601 25.8167 6.32516 25.8167 34.4775 -7.17021 6.32516 -7.17028 -7.80244 GPRESSAVG: 6075000 -22.5668 26.0872 6.33188 25.8719 34.3425 -7.07263 5.94892 -7.25805 -7.88219 TIMING: 6075000 CPU: 15978.3, 0.00264655/step Wall: 15978.3, 0.00264655/step, 2.88547 hours remaining, 211.589844 MB of memory in use. ENERGY: 6075000 674.1737 1852.4784 1829.8489 105.7231 -212646.1423 17938.1977 0.0000 0.0000 34660.9000 -155584.8204 300.0621 -190245.7204 -155485.7352 299.5121 -230.4238 -203.3953 563787.1122 1.3717 1.2978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6075000 PRESSURE: 6076000 0.962529 -46.6218 59.7264 -46.621 -178.218 18.7796 59.7253 18.7789 -225.229 GPRESSURE: 6076000 -5.28028 -45.3241 98.3659 -108.491 -128.271 105.025 50.4395 46.3342 -177.421 PRESSAVG: 6076000 -12.9999 -21.9088 23.5435 -21.9088 -5.47665 -21.1104 23.5435 -21.1104 10.0573 GPRESSAVG: 6076000 -13.1129 -21.715 23.5363 -22.1338 -5.38842 -21.1389 23.7492 -21.075 10.1135 TIMING: 6076000 CPU: 15980.9, 0.00260957/step Wall: 15980.9, 0.00260957/step, 2.84443 hours remaining, 211.589844 MB of memory in use. ENERGY: 6076000 663.8830 1893.5902 1829.8469 110.8912 -212647.1197 18042.8642 0.0000 0.0000 34752.9368 -155353.1073 300.8588 -190106.0441 -155259.3900 300.0583 -134.1616 -103.6574 562037.5414 -2.8064 -2.7960 LDB: ============= START OF LOAD BALANCING ============== 15985 LDB: ============== END OF LOAD BALANCING =============== 15985 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15985 LDB: ============= START OF LOAD BALANCING ============== 15985.3 LDB: Largest compute 5798 load 0.025926 is 21.6% of average load 0.120307 LDB: Average compute 0.001366 is 1.1% of average load 0.120307 LDB: TIME 15985.3 LOAD: AVG 0.120307 MAX 0.171631 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 15985.3 LOAD: AVG 0.120307 MAX 0.171631 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: TIME 15985.3 LOAD: AVG 0.120307 MAX 0.171631 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15985.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15985.3 PRESSURE: 6077000 56.8929 79.8206 -34.7457 79.822 -183.605 83.0062 -34.7464 83.0053 57.1873 GPRESSURE: 6077000 49.0983 66.1816 -99.3197 139.889 -139.499 48.6087 5.70766 142.9 127.828 PRESSAVG: 6077000 -34.3678 2.04768 10.7288 2.04766 22.3616 -14.2709 10.7288 -14.2708 0.228891 GPRESSAVG: 6077000 -34.0846 1.70551 10.5905 2.27495 22.232 -14.0604 10.7019 -14.528 0.284765 TIMING: 6077000 CPU: 15983.5, 0.00262486/step Wall: 15983.5, 0.00262486/step, 2.86037 hours remaining, 211.324219 MB of memory in use. ENERGY: 6077000 654.8588 1900.9802 1864.9659 103.2250 -212747.3674 18188.9940 0.0000 0.0000 34538.2863 -155496.0573 299.0006 -190034.3435 -155402.4263 300.0310 -23.1749 12.4757 563775.2561 -3.9258 -3.8560 PRESSURE: 6078000 20.3153 -103.363 51.6847 -103.363 193.224 -65.7052 51.686 -65.7065 189.356 GPRESSURE: 6078000 57.2492 -72.3929 11.6587 -192.065 251.862 -56.148 77.2263 -102.212 197.845 PRESSAVG: 6078000 -19.2327 19.9775 -17.1604 19.9775 -21.3032 -31.056 -17.1604 -31.0559 25.6531 GPRESSAVG: 6078000 -19.2142 20.0218 -16.7568 20.0318 -21.1107 -31.1407 -17.0192 -31.1164 25.5908 TIMING: 6078000 CPU: 15986.1, 0.00261055/step Wall: 15986.1, 0.00261055/step, 2.84405 hours remaining, 211.527344 MB of memory in use. ENERGY: 6078000 652.3839 1788.7423 1853.4867 102.8534 -212952.9998 18277.3148 0.0000 0.0000 34504.2063 -155774.0124 298.7056 -190278.2187 -155678.9485 299.8158 134.2986 168.9854 561363.7649 -4.9609 -4.9113 PRESSURE: 6079000 -87.0513 -15.3411 43.1886 -15.3408 -84.9642 -100.542 43.1886 -100.543 -52.2433 GPRESSURE: 6079000 -45.492 -62.8701 76.2331 -102.196 -51.455 -179.074 -66.4304 -78.5895 -25.8985 PRESSAVG: 6079000 -17.9386 16.9277 34.8055 16.9276 -29.5581 -34.1715 34.8055 -34.1715 36.9512 GPRESSAVG: 6079000 -17.725 16.8761 34.901 17.0518 -29.6959 -34.5118 34.517 -34.1242 36.9045 TIMING: 6079000 CPU: 15988.7, 0.00261158/step Wall: 15988.7, 0.00261158/step, 2.84444 hours remaining, 211.527344 MB of memory in use. ENERGY: 6079000 606.3669 1907.8404 1841.4036 104.8871 -213281.4289 18066.7711 0.0000 0.0000 34465.2021 -156288.9577 298.3679 -190754.1598 -156195.8741 298.5273 -74.7529 -40.9485 562133.8865 -3.5152 -3.5055 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6080000 WRITING COORDINATES TO RESTART FILE AT STEP 6080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6080000 -174.602 16.2003 -174.329 16.2002 42.8496 -65.4067 -174.329 -65.4041 149.284 GPRESSURE: 6080000 -145.529 -8.51532 -172.506 20.2011 101.699 -82.4742 -131.453 -93.9398 159.69 PRESSAVG: 6080000 6.93814 16.2593 -1.65318 16.2593 22.033 3.78303 -1.65317 3.78305 -14.8177 GPRESSAVG: 6080000 6.78657 16.3059 -1.89131 16.4113 21.9735 3.91752 -1.30916 3.51028 -14.8034 TIMING: 6080000 CPU: 15991.6, 0.0029023/step Wall: 15991.6, 0.0029023/step, 3.16028 hours remaining, 211.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6080000 646.8563 1841.4043 1826.3523 104.9089 -213473.0548 18236.2321 0.0000 0.0000 34644.6168 -156172.6840 299.9211 -190817.3008 -156069.5446 297.7638 5.8440 38.6203 560586.8289 4.7178 4.6522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6080000 LDB: ============= START OF LOAD BALANCING ============== 15995.8 LDB: ============== END OF LOAD BALANCING =============== 15995.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15995.8 LDB: ============= START OF LOAD BALANCING ============== 15996 LDB: Largest compute 5797 load 0.027273 is 22.7% of average load 0.120339 LDB: Average compute 0.001369 is 1.1% of average load 0.120339 LDB: TIME 15996 LOAD: AVG 0.120339 MAX 0.169245 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.422 MB LDB: TIME 15996 LOAD: AVG 0.120339 MAX 0.169245 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.422 MB LDB: TIME 15996 LOAD: AVG 0.120339 MAX 0.169245 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15996 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15996 PRESSURE: 6081000 -383.155 0.622574 -59.3278 0.6229 -87.5306 -63.5608 -59.327 -63.5629 -328.282 GPRESSURE: 6081000 -329.961 -39.7382 -92.1937 67.3568 -91.9333 -132.998 -17.5532 24.3702 -276.417 PRESSAVG: 6081000 -13.9757 -5.94538 -11.1125 -5.94541 -42.9807 -12.888 -11.1125 -12.888 30.7638 GPRESSAVG: 6081000 -13.8794 -5.68689 -10.9161 -6.24179 -43.0452 -13.1862 -11.2574 -12.7497 30.9303 TIMING: 6081000 CPU: 15994.2, 0.00262624/step Wall: 15994.2, 0.00262624/step, 2.85896 hours remaining, 211.328125 MB of memory in use. ENERGY: 6081000 672.8922 1836.4468 1868.5264 98.5388 -212628.6681 17804.1913 0.0000 0.0000 34330.4856 -156017.5869 297.2017 -190348.0725 -155919.6508 297.9976 -266.3225 -232.7707 563280.8387 -8.7309 -8.6648 PRESSURE: 6082000 -63.4121 -89.2744 56.4322 -89.2745 -347.527 169.211 56.4335 169.21 -6.85354 GPRESSURE: 6082000 -21.1074 -55.145 -34.1188 -21.4769 -330.544 189.945 164.191 89.7938 38.2987 PRESSAVG: 6082000 -21.1667 -1.13717 -19.0208 -1.13716 -22.3891 12.2261 -19.0209 12.226 48.2911 GPRESSAVG: 6082000 -21.2377 -1.09861 -19.222 -1.127 -22.2917 12.8642 -18.6607 11.7467 48.2613 TIMING: 6082000 CPU: 15996.8, 0.00260125/step Wall: 15996.8, 0.00260125/step, 2.83103 hours remaining, 211.328125 MB of memory in use. ENERGY: 6082000 605.9536 1961.2004 1843.5435 115.9401 -213046.6761 18113.0142 0.0000 0.0000 34521.9067 -155885.1177 298.8588 -190407.0244 -155797.4452 298.6867 -139.2643 -104.4509 563967.1019 1.5784 1.5773 PRESSURE: 6083000 -97.3665 25.2228 -68.0381 25.2228 -113.668 138.128 -68.038 138.129 154.468 GPRESSURE: 6083000 -86.6919 3.19009 -90.0576 25.0348 -13.2434 83.7317 27.3298 195.658 142.48 PRESSAVG: 6083000 -16.5884 8.84081 0.105196 8.8408 2.52726 -14.7456 0.105249 -14.7455 13.0073 GPRESSAVG: 6083000 -16.6218 8.90315 0.148473 8.60618 2.4816 -15.103 -0.121399 -14.1693 13.0741 TIMING: 6083000 CPU: 15999.4, 0.0026073/step Wall: 15999.4, 0.0026073/step, 2.83689 hours remaining, 211.328125 MB of memory in use. ENERGY: 6083000 642.5833 1923.8177 1864.4776 98.9928 -213384.5488 18279.6937 0.0000 0.0000 34549.2669 -156025.7169 299.0957 -190574.9838 -155928.2875 298.5383 -18.8554 14.1815 561975.7638 -0.3513 -0.3554 PRESSURE: 6084000 285.954 103.404 -120.404 103.404 -122.558 137.726 -120.404 137.725 -118.108 GPRESSURE: 6084000 309.404 -3.62492 -120.636 215.586 -86.5966 146.888 -45.9142 96.432 -80.8674 PRESSAVG: 6084000 10.8729 22.6366 7.32193 22.6366 -13.7386 7.62277 7.32192 7.62274 0.42324 GPRESSAVG: 6084000 11.0218 22.3139 7.22359 22.5855 -13.9562 7.44528 7.33368 7.42107 0.866892 TIMING: 6084000 CPU: 16002.1, 0.00261559/step Wall: 16002.1, 0.00261559/step, 2.84518 hours remaining, 211.328125 MB of memory in use. ENERGY: 6084000 602.5731 1884.3315 1847.4882 124.7484 -212869.4113 18146.4688 0.0000 0.0000 34555.7870 -155708.0142 299.1521 -190263.8013 -155605.3194 298.6802 15.0960 47.3133 563450.9087 -0.8141 -0.6892 LDB: ============= START OF LOAD BALANCING ============== 16006.2 LDB: ============== END OF LOAD BALANCING =============== 16006.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16006.2 LDB: ============= START OF LOAD BALANCING ============== 16006.5 LDB: Largest compute 5798 load 0.025408 is 21.1% of average load 0.120414 LDB: Average compute 0.001368 is 1.1% of average load 0.120414 LDB: TIME 16006.5 LOAD: AVG 0.120414 MAX 0.170155 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.484 MB LDB: TIME 16006.5 LOAD: AVG 0.120414 MAX 0.170155 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.504 MB LDB: TIME 16006.5 LOAD: AVG 0.120414 MAX 0.170155 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16006.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16006.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6085000 WRITING COORDINATES TO RESTART FILE AT STEP 6085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6085000 49.7429 94.4043 -11.4769 94.4037 -161.459 38.5936 -11.4772 38.5949 1.35727 GPRESSURE: 6085000 124.614 60.1232 -78.716 204.58 -120.979 70.7736 -10.4947 -16.9223 -11.8467 PRESSAVG: 6085000 -20.2452 14.6015 -0.618965 14.6015 -14.7291 -14.1188 -0.618922 -14.1188 23.1581 GPRESSAVG: 6085000 -20.1722 14.9692 -0.149151 14.783 -14.4029 -13.891 -0.511415 -14.2731 22.9367 TIMING: 6085000 CPU: 16004.7, 0.00267896/step Wall: 16004.7, 0.00267896/step, 2.91337 hours remaining, 212.242188 MB of memory in use. ENERGY: 6085000 567.3079 1898.4630 1839.9185 124.9884 -212895.6202 18092.3891 0.0000 0.0000 34569.4170 -155803.1362 299.2701 -190372.5533 -155709.8342 299.5099 -36.7864 -2.7373 562493.4318 -3.9387 -3.8795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6085000 WRITING VELOCITIES TO RESTART FILE AT STEP 6085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6086000 -100.383 -15.4478 -54.6974 -15.4465 352.677 70.8925 -54.6976 70.8929 51.4887 GPRESSURE: 6086000 -32.2069 -60.1222 -55.3174 78.9294 364.747 106.971 -39.3157 153.391 83.5574 PRESSAVG: 6086000 -25.2451 13.788 -23.1171 13.788 10.5213 6.42081 -23.1171 6.42084 20.1667 GPRESSAVG: 6086000 -25.2345 13.8061 -23.1079 14.0701 10.6594 6.05595 -22.9788 6.69276 20.3808 TIMING: 6086000 CPU: 16007.4, 0.00262016/step Wall: 16007.4, 0.00262016/step, 2.8487 hours remaining, 212.242188 MB of memory in use. ENERGY: 6086000 632.6019 1886.1913 1842.5172 101.9879 -213302.2168 18496.1078 0.0000 0.0000 34651.9019 -155690.9089 299.9842 -190342.8107 -155596.3919 299.1285 101.2608 138.6991 561107.5019 1.8143 1.9353 PRESSURE: 6087000 -115.955 7.68621 111.193 7.68667 5.73391 -189.22 111.192 -189.221 -254.379 GPRESSURE: 6087000 -46.7028 -45.9425 136.707 46.5683 -3.35707 -264.539 100.384 -124.228 -206.692 PRESSAVG: 6087000 12.9798 -13.2032 -6.74599 -13.2031 4.96521 -17.0386 -6.746 -17.0387 -19.4382 GPRESSAVG: 6087000 12.8477 -13.2123 -6.2503 -13.3836 5.13791 -16.4528 -7.42505 -17.1761 -19.4235 TIMING: 6087000 CPU: 16010, 0.00260801/step Wall: 16010, 0.00260801/step, 2.83476 hours remaining, 212.242188 MB of memory in use. ENERGY: 6087000 646.5962 1879.9802 1835.8618 98.1633 -212873.2815 18079.6503 0.0000 0.0000 34239.6745 -156093.3552 296.4155 -190333.0297 -156002.2185 299.2018 -121.5334 -85.5841 563065.3134 -0.4978 -0.4793 PRESSURE: 6088000 102.073 179.572 33.5769 179.573 133.295 -76.9882 33.5774 -76.9894 29.6964 GPRESSURE: 6088000 71.3516 166.907 76.7707 127.644 158.627 -12.1743 52.7566 -93.4518 122.913 PRESSAVG: 6088000 12.7175 -9.41666 -3.06728 -9.41667 -6.26348 3.2587 -3.06729 3.25872 -19.6809 GPRESSAVG: 6088000 12.807 -9.36634 -3.7813 -9.39759 -6.33442 3.16079 -2.63189 2.81896 -19.6935 TIMING: 6088000 CPU: 16012.6, 0.00260631/step Wall: 16012.6, 0.00260631/step, 2.83219 hours remaining, 212.242188 MB of memory in use. ENERGY: 6088000 622.6769 1855.0014 1813.6513 98.9526 -213256.4593 18365.0226 0.0000 0.0000 34466.9831 -156034.1713 298.3833 -190501.1544 -155941.3187 297.8346 88.3548 117.6304 561549.4658 -4.4090 -4.4070 LDB: ============= START OF LOAD BALANCING ============== 16016.7 LDB: ============== END OF LOAD BALANCING =============== 16016.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16016.7 LDB: ============= START OF LOAD BALANCING ============== 16017 LDB: Largest compute 5797 load 0.026558 is 22.1% of average load 0.120415 LDB: Average compute 0.001366 is 1.1% of average load 0.120415 LDB: TIME 16017 LOAD: AVG 0.120415 MAX 0.170293 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 16017 LOAD: AVG 0.120415 MAX 0.170292 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 16017 LOAD: AVG 0.120415 MAX 0.170292 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 16017 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16017 PRESSURE: 6089000 -70.9721 -94.7373 47.0921 -94.7361 -52.8737 -106.997 47.0913 -106.996 -336.091 GPRESSURE: 6089000 -88.7709 -57.1493 104.045 -121.777 51.9561 -117.53 69.9478 -123.026 -333.926 PRESSAVG: 6089000 -19.2227 19.0443 17.2676 19.0443 3.52596 12.0553 17.2676 12.0553 18.6816 GPRESSAVG: 6089000 -19.3163 18.8193 17.0471 19.2166 3.47558 12.3335 17.6712 12.0668 18.6091 TIMING: 6089000 CPU: 16015.2, 0.00261753/step Wall: 16015.2, 0.00261753/step, 2.84366 hours remaining, 211.328125 MB of memory in use. ENERGY: 6089000 633.4714 1907.1962 1815.8193 113.2108 -212927.3608 18047.2223 0.0000 0.0000 34586.9617 -155823.4790 299.4220 -190410.4408 -155728.1437 298.4600 -153.3121 -123.5802 565050.7711 0.9950 0.9228 PRESSURE: 6090000 87.9743 21.61 21.3955 21.6088 125.497 3.97231 21.3954 3.97193 16.3238 GPRESSURE: 6090000 127.531 79.3045 29.4431 54.233 168.864 -25.8909 -37.6104 79.949 25.9595 PRESSAVG: 6090000 -15.7444 1.02422 -35.4053 1.02422 -22.4282 0.443719 -35.4053 0.443708 27.5236 GPRESSAVG: 6090000 -15.5551 1.40103 -34.9184 0.862152 -22.5499 0.0141616 -35.907 0.700039 27.3635 TIMING: 6090000 CPU: 16017.8, 0.00260536/step Wall: 16017.8, 0.00260536/step, 2.82971 hours remaining, 211.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6090000 676.0162 1906.6627 1838.1585 108.3442 -212738.8822 18251.0121 0.0000 0.0000 34698.5794 -155260.1093 300.3883 -189958.6887 -155165.2550 299.8084 76.5982 107.4513 562901.8163 -3.5497 -3.5805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6090000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6090000 WRITING COORDINATES TO RESTART FILE AT STEP 6090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6091000 -87.7855 152.215 -130.144 152.215 -256.808 121.856 -130.143 121.855 -109.9 GPRESSURE: 6091000 -38.433 125.575 -177.27 186.939 -217.97 163.766 -186.646 83.2415 -99.961 PRESSAVG: 6091000 4.42467 29.0668 -21.4966 29.0668 0.210772 31.3349 -21.4966 31.3349 4.59682 GPRESSAVG: 6091000 4.4466 29.0142 -21.8449 28.8792 0.277744 31.1951 -21.218 31.6005 4.72873 TIMING: 6091000 CPU: 16020.5, 0.00266187/step Wall: 16020.5, 0.00266188/step, 2.89035 hours remaining, 211.328125 MB of memory in use. ENERGY: 6091000 666.2476 1892.9870 1855.0590 103.0441 -212434.8185 17932.7041 0.0000 0.0000 34525.0004 -155459.7764 298.8856 -189984.7767 -155363.4958 300.4237 -151.4979 -118.7882 561288.4449 3.0774 3.1510 PRESSURE: 6092000 -1.40019 10.611 79.5194 10.61 -8.53593 166.52 79.5199 166.52 -395.049 GPRESSURE: 6092000 80.8291 22.1848 72.0556 19.9261 12.3793 170.732 113.412 185.766 -405.609 PRESSAVG: 6092000 -8.03617 27.5737 14.6294 27.5737 -4.33397 -13.059 14.6294 -13.059 26.5166 GPRESSAVG: 6092000 -8.08381 27.3258 15.0827 27.4933 -4.21235 -12.564 14.2636 -13.5545 26.3382 TIMING: 6092000 CPU: 16023.1, 0.00260402/step Wall: 16023.1, 0.00260402/step, 2.82681 hours remaining, 211.328125 MB of memory in use. ENERGY: 6092000 625.4603 1919.2438 1819.1172 101.4358 -212655.3446 18093.1885 0.0000 0.0000 34441.8087 -155655.0902 298.1654 -190096.8989 -155562.5370 299.7935 -134.9950 -104.1334 564392.3436 4.7155 4.6807 LDB: ============= START OF LOAD BALANCING ============== 16027.2 LDB: ============== END OF LOAD BALANCING =============== 16027.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16027.2 LDB: ============= START OF LOAD BALANCING ============== 16027.5 LDB: Largest compute 5798 load 0.025895 is 21.5% of average load 0.120480 LDB: Average compute 0.001366 is 1.1% of average load 0.120480 LDB: TIME 16027.5 LOAD: AVG 0.12048 MAX 0.171014 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.359 MB LDB: TIME 16027.5 LOAD: AVG 0.12048 MAX 0.171014 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: TIME 16027.5 LOAD: AVG 0.12048 MAX 0.171014 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16027.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16027.5 PRESSURE: 6093000 65.1012 30.8389 -93.8199 30.8385 -92.4705 -172.351 -93.82 -172.35 -61.8685 GPRESSURE: 6093000 76.3542 77.8608 -69.7812 13.1903 -30.2488 -165.52 -159.555 -171.665 -35.7623 PRESSAVG: 6093000 -22.2145 43.2183 21.6401 43.2183 9.46481 -2.31043 21.6401 -2.31047 19.5568 GPRESSAVG: 6093000 -22.2633 43.744 21.1628 43.0568 9.51968 -2.72069 21.6118 -2.28433 19.8198 TIMING: 6093000 CPU: 16025.7, 0.00262405/step Wall: 16025.7, 0.00262405/step, 2.84783 hours remaining, 212.402344 MB of memory in use. ENERGY: 6093000 605.7105 1858.7759 1855.7116 106.3100 -213024.6529 18227.2212 0.0000 0.0000 34697.7469 -155673.1768 300.3811 -190370.9237 -155574.3584 298.8683 -29.7459 3.4477 562096.1567 2.2690 2.3587 PRESSURE: 6094000 202.917 -1.65876 31.8588 -1.65821 -10.6613 -32.6863 31.8591 -32.687 94.1419 GPRESSURE: 6094000 295.805 78.932 18.171 -63.7564 2.13237 -102.395 94.4905 82.3163 97.0115 PRESSAVG: 6094000 11.1559 -10.6602 -6.62277 -10.6602 19.2557 -7.10737 -6.62274 -7.10738 -29.6497 GPRESSAVG: 6094000 11.3611 -10.9128 -6.38082 -10.2925 19.197 -6.89649 -6.5034 -7.17076 -29.7042 TIMING: 6094000 CPU: 16028.3, 0.00260809/step Wall: 16028.3, 0.00260809/step, 2.82978 hours remaining, 212.546875 MB of memory in use. ENERGY: 6094000 630.7480 1911.8479 1820.5110 112.8584 -213261.3426 18485.2226 0.0000 0.0000 34767.7375 -155532.4172 300.9870 -190300.1547 -155443.4280 298.7053 95.4658 131.6496 561524.8632 0.2540 0.2846 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6095000 WRITING COORDINATES TO RESTART FILE AT STEP 6095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6095000 -3.69827 62.3703 -4.47537 62.3705 -43.9236 51.7344 -4.47475 51.7353 51.0477 GPRESSURE: 6095000 47.6645 27.5833 -29.0455 115.981 -26.4143 83.867 45.3649 23.9355 80.3825 PRESSAVG: 6095000 -23.7885 -8.9559 8.93861 -8.95592 -2.91535 -18.9467 8.93861 -18.9467 33.7729 GPRESSAVG: 6095000 -23.6892 -8.87997 9.25656 -9.03137 -3.34849 -19.4549 9.18087 -18.4941 33.8707 TIMING: 6095000 CPU: 16030.9, 0.002629/step Wall: 16030.9, 0.002629/step, 2.85174 hours remaining, 212.671875 MB of memory in use. ENERGY: 6095000 650.2617 1858.1552 1845.8197 92.9145 -212925.3205 18237.0047 0.0000 0.0000 34595.3688 -155645.7960 299.4948 -190241.1648 -155546.3723 299.8283 1.1419 33.8776 562816.8021 2.3564 2.2777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6095000 PRESSURE: 6096000 59.4711 32.3582 117.522 32.3576 -95.2661 28.0356 117.523 28.0352 29.9616 GPRESSURE: 6096000 93.6346 -67.1258 112.486 96.57 -63.2857 49.4785 128.145 30.9179 58.4569 PRESSAVG: 6096000 -2.72136 -9.96366 -14.6025 -9.96365 22.2165 8.62613 -14.6025 8.62614 -28.4705 GPRESSAVG: 6096000 -2.89083 -10.3429 -14.7604 -9.93018 22.3439 8.58888 -14.4613 8.36098 -28.3108 TIMING: 6096000 CPU: 16033.5, 0.00261128/step Wall: 16033.5, 0.00261128/step, 2.83178 hours remaining, 212.671875 MB of memory in use. ENERGY: 6096000 645.6265 1889.6577 1846.6852 104.3457 -212622.9050 17967.1401 0.0000 0.0000 34496.9461 -155672.5038 298.6427 -190169.4499 -155579.8883 299.5794 -1.9445 29.6019 559958.4300 -2.9918 -2.9526 LDB: ============= START OF LOAD BALANCING ============== 16037.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16037.7 LDB: =============== DONE WITH MIGRATION ================ 16037.7 LDB: ============= START OF LOAD BALANCING ============== 16037.9 LDB: Largest compute 5798 load 0.026920 is 22.4% of average load 0.120437 LDB: Average compute 0.001369 is 1.1% of average load 0.120437 LDB: TIME 16038 LOAD: AVG 0.120437 MAX 0.171079 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.414 MB LDB: TIME 16038 LOAD: AVG 0.120437 MAX 0.171079 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: TIME 16038 LOAD: AVG 0.120437 MAX 0.171079 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16038 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16038 PRESSURE: 6097000 262.6 165.368 100.904 165.368 -85.8885 139.593 100.904 139.591 -9.28831 GPRESSURE: 6097000 262.918 192.185 124.263 101.902 -35.0908 107.782 125.09 83.4359 37.1161 PRESSAVG: 6097000 -12.578 30.3162 -11.9745 30.3162 14.1505 -11.174 -11.9746 -11.174 -11.2934 GPRESSAVG: 6097000 -12.3791 30.8011 -11.9694 30.2551 14.2765 -11.5724 -12.1863 -11.0231 -11.5178 TIMING: 6097000 CPU: 16036.2, 0.00262474/step Wall: 16036.2, 0.00262474/step, 2.84566 hours remaining, 211.183594 MB of memory in use. ENERGY: 6097000 643.7789 1844.6181 1833.4109 99.4037 -212695.4226 18096.8535 0.0000 0.0000 34368.6452 -155808.7124 297.5320 -190177.3576 -155720.7683 299.6308 55.8076 88.3145 561202.4504 -3.2403 -3.2068 PRESSURE: 6098000 -57.5306 104.23 61.2576 104.23 92.2526 -19.7518 61.2569 -19.752 86.2284 GPRESSURE: 6098000 2.02579 172.701 107.092 82.1442 63.7018 -5.35782 -33.9853 -15.3535 162.253 PRESSAVG: 6098000 -2.77941 4.16828 10.0908 4.16826 11.2166 18.4537 10.0908 18.4537 -1.66925 GPRESSAVG: 6098000 -3.04882 4.24684 9.54447 4.15749 11.4778 19.2922 10.1858 17.8397 -1.6771 TIMING: 6098000 CPU: 16038.8, 0.00260746/step Wall: 16038.8, 0.00260746/step, 2.82619 hours remaining, 211.386719 MB of memory in use. ENERGY: 6098000 663.2534 1891.0309 1848.6100 103.7622 -213138.0536 18339.3828 0.0000 0.0000 34603.6210 -155688.3933 299.5662 -190292.0143 -155592.9825 299.4478 40.3168 75.9937 561474.5669 2.2560 2.2506 PRESSURE: 6099000 -80.2049 112.251 -22.1476 112.251 -160.518 153.063 -22.1475 153.065 -121.107 GPRESSURE: 6099000 -8.17354 140.267 -34.4092 73.9263 -139.043 123.358 -45.6283 65.797 -104.986 PRESSAVG: 6099000 8.4406 16.3925 16.4975 16.3925 -21.0132 -16.4963 16.4975 -16.4963 4.23928 GPRESSAVG: 6099000 8.93043 16.4196 16.6452 16.3848 -21.0332 -17.1961 16.5762 -15.982 3.85763 TIMING: 6099000 CPU: 16041.4, 0.00260969/step Wall: 16041.4, 0.00260969/step, 2.82789 hours remaining, 211.386719 MB of memory in use. ENERGY: 6099000 614.8120 1895.8006 1854.4406 117.9291 -212622.8355 17919.2880 0.0000 0.0000 34618.7725 -155601.7926 299.6974 -190220.5652 -155512.3536 299.5513 -120.6099 -84.0674 561425.6817 -2.7778 -2.7484 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6100000 WRITING COORDINATES TO RESTART FILE AT STEP 6100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6100000 -124.224 -1.28482 75.1148 -1.28572 108.731 -108.32 75.1152 -108.321 -83.3565 GPRESSURE: 6100000 -137.587 -41.0749 144.112 25.13 175.912 -106.109 40.6231 -135.623 -37.9063 PRESSAVG: 6100000 -27.0977 -7.34154 -12.8387 -7.34159 55.7877 -9.28186 -12.8387 -9.28189 -14.5403 GPRESSAVG: 6100000 -27.0522 -8.07651 -12.9099 -6.97858 55.7134 -9.09441 -12.7773 -9.51416 -14.5148 TIMING: 6100000 CPU: 16044.1, 0.00267615/step Wall: 16044.1, 0.00267615/step, 2.89916 hours remaining, 211.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6100000 648.2663 1873.9889 1842.2159 107.7056 -213136.4666 18127.2849 0.0000 0.0000 34695.6671 -155841.3380 300.3631 -190537.0050 -155743.8948 298.7777 -32.9499 0.1394 561873.3124 4.7166 4.7155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100000 WRITING VELOCITIES TO RESTART FILE AT STEP 6100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16048.3 LDB: ============== END OF LOAD BALANCING =============== 16048.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16048.3 LDB: ============= START OF LOAD BALANCING ============== 16048.6 LDB: Largest compute 5798 load 0.027022 is 22.5% of average load 0.120347 LDB: Average compute 0.001365 is 1.1% of average load 0.120347 LDB: TIME 16048.6 LOAD: AVG 0.120347 MAX 0.16942 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 16048.6 LOAD: AVG 0.120347 MAX 0.16942 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: TIME 16048.6 LOAD: AVG 0.120347 MAX 0.16942 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16048.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16048.6 PRESSURE: 6101000 -115.457 -106.186 230.637 -106.185 104.003 -132.099 230.637 -132.099 -306.849 GPRESSURE: 6101000 -85.9217 -165.261 172.497 -156.092 104.658 -49.8941 342.07 -122.872 -240.891 PRESSAVG: 6101000 -33.0191 14.0474 0.463645 14.0474 5.03355 7.77535 0.46365 7.77535 31.1197 GPRESSAVG: 6101000 -33.1308 14.2709 0.543938 13.8056 5.11868 7.85762 0.204136 7.50268 31.1961 TIMING: 6101000 CPU: 16046.8, 0.00271531/step Wall: 16046.8, 0.00271531/step, 2.94083 hours remaining, 212.867188 MB of memory in use. ENERGY: 6101000 659.3182 1875.1464 1867.6245 93.1513 -212767.1842 18030.8266 0.0000 0.0000 34644.0581 -155597.0591 299.9163 -190241.1172 -155507.0510 299.7728 -106.1014 -74.0518 561715.0818 1.0447 1.0613 PRESSURE: 6102000 -273.387 71.9436 83.998 71.9436 -10.5808 -194.551 83.9978 -194.551 -195.577 GPRESSURE: 6102000 -242.913 120.711 32.9036 19.976 12.1716 -180.325 42.8186 -152.442 -149.871 PRESSAVG: 6102000 10.3172 -5.6791 -4.60309 -5.67909 -20.535 -14.0065 -4.60314 -14.0065 -8.71357 GPRESSAVG: 6102000 10.1643 -5.4066 -4.5514 -5.62524 -20.5519 -13.718 -4.30242 -13.8244 -8.68277 TIMING: 6102000 CPU: 16049.4, 0.00260865/step Wall: 16049.4, 0.00260865/step, 2.82458 hours remaining, 213.066406 MB of memory in use. ENERGY: 6102000 649.9182 1849.6930 1836.3469 100.4396 -212395.4453 17975.5894 0.0000 0.0000 34403.2426 -155580.2157 297.8315 -189983.4583 -155482.9640 299.4353 -159.8484 -126.8708 564066.0012 -6.3105 -6.3568 PRESSURE: 6103000 4.99909 -140.733 -128.005 -140.734 98.9641 106.203 -128.004 106.204 -106.082 GPRESSURE: 6103000 46.7951 -179.875 -40.0337 -131.892 98.7954 117.803 -139.904 19.7582 -44.4346 PRESSAVG: 6103000 10.9588 17.7123 0.71671 17.7123 -37.1848 -26.3205 0.716698 -26.3206 12.7438 GPRESSAVG: 6103000 10.7745 17.6749 0.806589 18.399 -36.8664 -27.251 0.3347 -26.016 12.4894 TIMING: 6103000 CPU: 16052, 0.00261489/step Wall: 16052, 0.00261489/step, 2.83062 hours remaining, 213.066406 MB of memory in use. ENERGY: 6103000 640.5156 1867.4026 1841.9926 115.3718 -212777.2176 18123.6931 0.0000 0.0000 34593.5284 -155594.7134 299.4788 -190188.2418 -155498.5690 299.3746 -0.7062 33.7186 561181.7991 -4.4941 -4.5342 PRESSURE: 6104000 -234.904 85.5321 -189.85 85.5316 -5.85867 79.8512 -189.85 79.8512 -31.0038 GPRESSURE: 6104000 -149.168 118.013 -96.4287 69.2871 9.44302 21.4578 -250.815 113.061 -30.4983 PRESSAVG: 6104000 -40.9967 13.8647 -27.9605 13.8647 19.8493 15.37 -27.9605 15.37 34.9323 GPRESSAVG: 6104000 -40.9277 14.1533 -27.8014 13.5926 19.564 15.7426 -28.1321 15.7505 35.1003 TIMING: 6104000 CPU: 16054.6, 0.00261154/step Wall: 16054.6, 0.00261154/step, 2.82626 hours remaining, 213.066406 MB of memory in use. ENERGY: 6104000 601.1257 1887.7749 1836.7557 98.8495 -212672.7268 18088.1640 0.0000 0.0000 34596.3157 -155563.7413 299.5030 -190160.0570 -155468.3672 299.9157 -90.5888 -56.7412 562414.6424 4.5950 4.5789 LDB: ============= START OF LOAD BALANCING ============== 16058.8 LDB: ============== END OF LOAD BALANCING =============== 16058.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16058.8 LDB: ============= START OF LOAD BALANCING ============== 16059 LDB: Largest compute 5798 load 0.026505 is 22.0% of average load 0.120290 LDB: Average compute 0.001371 is 1.1% of average load 0.120290 LDB: TIME 16059 LOAD: AVG 0.12029 MAX 0.171074 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.719 MB LDB: TIME 16059 LOAD: AVG 0.12029 MAX 0.171074 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: TIME 16059 LOAD: AVG 0.12029 MAX 0.171074 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16059 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16059 PRESSURE: 6105000 -21.5009 -90.1731 125.685 -90.1732 -57.0556 18.1425 125.683 18.1408 81.3398 GPRESSURE: 6105000 31.0276 -58.1004 95.5351 -207.172 -29.1445 -30.367 130.339 -56.1887 87.3095 PRESSAVG: 6105000 -20.9254 13.4684 1.46672 13.4685 7.2943 1.63785 1.4667 1.63784 15.7096 GPRESSAVG: 6105000 -20.7575 13.3368 1.47121 13.0711 7.24652 1.81195 1.20898 1.40305 15.5874 TIMING: 6105000 CPU: 16057.2, 0.00262614/step Wall: 16057.2, 0.00262614/step, 2.84134 hours remaining, 211.527344 MB of memory in use. ENERGY: 6105000 648.6974 1926.6853 1839.8535 120.3463 -212839.3836 18128.8449 0.0000 0.0000 34787.3863 -155387.5699 301.1571 -190174.9562 -155281.3735 300.4188 0.9277 29.7309 562302.3874 0.6929 0.6922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6105000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6105000 WRITING COORDINATES TO RESTART FILE AT STEP 6105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6106000 -131.042 67.7533 -143.472 67.7538 -141.072 32.6013 -143.471 32.6016 208.974 GPRESSURE: 6106000 -111.232 103.004 -119.226 47.365 -88.9947 35.8123 -108.024 74.3615 236.232 PRESSAVG: 6106000 -20.5267 -21.6324 -13.901 -21.6324 0.941765 -24.2639 -13.901 -24.264 23.7435 GPRESSAVG: 6106000 -20.6535 -21.9167 -14.1115 -21.303 1.25793 -23.8485 -13.5941 -24.3445 23.7173 TIMING: 6106000 CPU: 16059.9, 0.00265471/step Wall: 16059.9, 0.00265471/step, 2.87151 hours remaining, 211.527344 MB of memory in use. ENERGY: 6106000 656.8469 1894.7281 1855.6427 112.8855 -212705.3937 18249.1815 0.0000 0.0000 34562.9485 -155373.1605 299.2141 -189936.1091 -155275.7686 300.5481 -21.0467 12.0016 565398.7315 1.3862 1.4406 PRESSURE: 6107000 -174.565 -95.4174 45.4314 -95.4177 56.0293 162.996 45.4317 162.994 62.2935 GPRESSURE: 6107000 -148.117 -26.8436 42.4667 -224.706 95.4667 268.846 21.9046 17.7849 95.1261 PRESSAVG: 6107000 0.740836 -12.4797 -3.08398 -12.4797 -6.54228 -14.3708 -3.08399 -14.3708 6.49967 GPRESSAVG: 6107000 0.996708 -12.948 -3.32555 -12.0889 -6.71213 -14.6298 -2.91885 -14.1454 6.49664 TIMING: 6107000 CPU: 16062.5, 0.00262149/step Wall: 16062.5, 0.00262149/step, 2.83485 hours remaining, 211.527344 MB of memory in use. ENERGY: 6107000 657.4875 1856.1176 1828.2663 108.6850 -212731.1320 18099.2565 0.0000 0.0000 34900.8347 -155280.4844 302.1392 -190181.3191 -155182.5920 300.0265 -18.7476 14.1585 563818.6737 0.2327 0.2604 PRESSURE: 6108000 235.058 37.7622 159.115 37.7623 218.038 -5.698 159.116 -5.698 222.358 GPRESSURE: 6108000 231.611 65.174 131.32 90.4833 227.785 -35.8561 239.89 5.23004 319.886 PRESSAVG: 6108000 2.45196 26.1179 -23.7723 26.1179 4.48804 8.70468 -23.7723 8.7047 -25.2377 GPRESSAVG: 6108000 2.39093 25.7793 -23.8725 26.2414 4.40721 9.12851 -23.7277 8.16627 -24.9348 TIMING: 6108000 CPU: 16065.1, 0.00261241/step Wall: 16065.1, 0.00261241/step, 2.8243 hours remaining, 211.527344 MB of memory in use. ENERGY: 6108000 640.0144 1869.5340 1833.6430 115.5478 -212961.1738 18398.9707 0.0000 0.0000 34622.2050 -155481.2590 299.7271 -190103.4639 -155379.7801 300.4287 225.1513 259.7605 561862.5668 -6.0992 -6.0455 LDB: ============= START OF LOAD BALANCING ============== 16069.3 LDB: ============== END OF LOAD BALANCING =============== 16069.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16069.3 LDB: ============= START OF LOAD BALANCING ============== 16069.5 LDB: Largest compute 5798 load 0.026593 is 22.1% of average load 0.120367 LDB: Average compute 0.001361 is 1.1% of average load 0.120367 LDB: TIME 16069.5 LOAD: AVG 0.120367 MAX 0.172734 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 16069.5 LOAD: AVG 0.120367 MAX 0.172734 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.641 MB LDB: TIME 16069.5 LOAD: AVG 0.120367 MAX 0.172734 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16069.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16069.5 PRESSURE: 6109000 -310.022 -204.402 46.4078 -204.402 3.45978 138.777 46.4071 138.778 6.06303 GPRESSURE: 6109000 -286.993 -158.361 92.9807 -244.945 51.9506 138.073 103.675 153.379 29.5864 PRESSAVG: 6109000 -21.2928 -8.68248 -5.06436 -8.68249 33.3739 16.2053 -5.06436 16.2053 -0.924935 GPRESSAVG: 6109000 -21.1178 -8.48728 -4.73715 -8.94432 33.3622 15.4018 -5.15115 16.916 -0.889582 TIMING: 6109000 CPU: 16067.7, 0.00263187/step Wall: 16067.7, 0.00263187/step, 2.84461 hours remaining, 212.937500 MB of memory in use. ENERGY: 6109000 647.1106 1862.4647 1827.5039 105.6921 -212805.2996 18131.2652 0.0000 0.0000 34597.6072 -155633.6560 299.5141 -190231.2632 -155538.6993 300.0337 -100.1663 -68.4853 562922.6860 3.7187 3.7850 PRESSURE: 6110000 -93.8515 -28.6889 -38.1878 -28.6892 -36.3247 149.597 -38.1878 149.596 0.779509 GPRESSURE: 6110000 -92.8587 -43.4945 -33.9377 66.4972 -54.1027 232.933 -22.5313 43.9421 106.993 PRESSAVG: 6110000 11.6954 6.40352 -24.8729 6.40352 -25.7531 1.99114 -24.8729 1.99114 13.2473 GPRESSAVG: 6110000 11.7567 6.58794 -25.1094 6.2354 -25.76 2.27728 -24.5662 1.43259 13.2419 TIMING: 6110000 CPU: 16070.4, 0.00261613/step Wall: 16070.4, 0.00261613/step, 2.82688 hours remaining, 213.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6110000 640.9194 1842.6155 1853.9621 95.2686 -212700.8512 18032.2169 0.0000 0.0000 34601.5297 -155634.3390 299.5481 -190235.8687 -155536.2778 299.5749 -43.1323 -13.3229 563397.6415 -0.2701 -0.2538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6110000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6110000 WRITING COORDINATES TO RESTART FILE AT STEP 6110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6111000 -342.026 68.1412 80.2297 68.1412 -308.506 97.4983 80.2302 97.4988 -397.216 GPRESSURE: 6111000 -329.91 59.2796 53.8597 85.6872 -268.439 125.859 168.23 93.6867 -340.06 PRESSAVG: 6111000 22.5431 -2.09262 22.0367 -2.09265 -31.5697 11.5271 22.0367 11.5272 5.44746 GPRESSAVG: 6111000 22.2833 -1.83207 21.6005 -2.80701 -31.4542 11.5941 21.8026 11.8485 5.63586 TIMING: 6111000 CPU: 16073, 0.0026361/step Wall: 16073, 0.0026361/step, 2.84772 hours remaining, 213.136719 MB of memory in use. ENERGY: 6111000 670.3488 1898.2342 1820.7073 105.7667 -212569.3609 17961.0158 0.0000 0.0000 34273.3997 -155839.8885 296.7075 -190113.2882 -155742.4866 299.0912 -349.2494 -312.8025 563403.3166 -1.1931 -1.1783 PRESSURE: 6112000 -249.964 -98.8133 83.5664 -98.8131 -175.338 -13.9865 83.5666 -13.9864 74.5013 GPRESSURE: 6112000 -267.239 -99.9416 45.623 -126.067 -77.6869 13.9952 95.2784 -8.04785 94.5963 PRESSAVG: 6112000 -16.3103 2.84255 11.247 2.84261 10.8585 11.7998 11.2471 11.7998 13.8597 GPRESSAVG: 6112000 -16.214 2.17163 11.8667 3.83988 11.038 11.9297 11.3288 11.4901 13.8253 TIMING: 6112000 CPU: 16075.6, 0.00261113/step Wall: 16075.6, 0.00261113/step, 2.82002 hours remaining, 213.136719 MB of memory in use. ENERGY: 6112000 678.9514 1894.2771 1830.6168 104.2567 -212363.2811 17897.4752 0.0000 0.0000 34551.0772 -155406.6266 299.1113 -189957.7038 -155309.6214 299.6171 -116.9333 -83.4431 562547.3250 2.8026 2.8831 LDB: ============= START OF LOAD BALANCING ============== 16079.8 LDB: ============== END OF LOAD BALANCING =============== 16079.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16079.8 LDB: ============= START OF LOAD BALANCING ============== 16080 LDB: Largest compute 5798 load 0.026832 is 22.3% of average load 0.120414 LDB: Average compute 0.001368 is 1.1% of average load 0.120414 LDB: TIME 16080 LOAD: AVG 0.120414 MAX 0.173554 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 16080 LOAD: AVG 0.120414 MAX 0.173554 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 16080 LOAD: AVG 0.120414 MAX 0.173554 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16080 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16080 PRESSURE: 6113000 300.306 36.5237 99.7909 36.5244 -157.041 111.213 99.7911 111.214 -86.1086 GPRESSURE: 6113000 308.817 113.39 86.2038 36.3545 -76.3049 201.6 149.62 2.80696 -70.5434 PRESSAVG: 6113000 -26.3167 19.2153 29.0107 19.2153 -7.00545 -21.9198 29.0107 -21.9198 45.1098 GPRESSAVG: 6113000 -26.3431 19.8536 28.8292 18.9779 -7.31273 -22.3509 29.1263 -21.4553 45.1261 TIMING: 6113000 CPU: 16078.2, 0.0026351/step Wall: 16078.2, 0.0026351/step, 2.84517 hours remaining, 211.968750 MB of memory in use. ENERGY: 6113000 622.3557 1863.6207 1836.7658 106.6578 -212534.4107 17999.0665 0.0000 0.0000 34697.1468 -155408.7975 300.3759 -190105.9442 -155315.0981 300.2977 19.0521 53.9894 562330.4060 3.9292 3.8234 PRESSURE: 6114000 -40.3442 183.48 131.249 183.479 4.00558 -1.22202 131.25 -1.22264 122.378 GPRESSURE: 6114000 -39.1506 122.01 202.593 172.465 59.9507 47.7781 79.4794 -51.4101 154.328 PRESSAVG: 6114000 21.4275 -3.06476 -3.93599 -3.06473 -9.07687 0.326588 -3.93593 0.326598 7.80194 GPRESSAVG: 6114000 21.6582 -3.51908 -3.51852 -3.27258 -9.13468 0.392981 -3.85858 -0.259886 7.46243 TIMING: 6114000 CPU: 16080.9, 0.00262126/step Wall: 16080.9, 0.00262126/step, 2.8295 hours remaining, 212.171875 MB of memory in use. ENERGY: 6114000 672.3954 1837.6637 1844.7065 110.5754 -212690.5454 18306.2936 0.0000 0.0000 34611.7860 -155307.1249 299.6369 -189918.9109 -155207.2905 300.3897 28.6797 58.3760 562500.6889 6.7175 6.6620 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6115000 WRITING COORDINATES TO RESTART FILE AT STEP 6115000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6115000 -80.9048 -87.7005 47.8145 -87.6999 -203.498 -80.4294 47.8151 -80.4307 -168.594 GPRESSURE: 6115000 -36.8949 -136.452 -24.3251 -78.7734 -205.554 5.93211 87.0801 -104.742 -114.186 PRESSAVG: 6115000 -9.59528 -8.01042 -3.10241 -8.01043 19.9607 38.841 -3.10239 38.841 -6.85092 GPRESSAVG: 6115000 -9.35322 -7.88073 -3.06472 -7.9023 19.9922 39.2389 -3.44143 38.91 -7.02239 TIMING: 6115000 CPU: 16083.6, 0.00272403/step Wall: 16083.6, 0.00272403/step, 2.93968 hours remaining, 212.296875 MB of memory in use. ENERGY: 6115000 623.7238 1902.8480 1848.5513 111.0675 -212302.0211 17769.8617 0.0000 0.0000 34824.1913 -155221.7776 301.4757 -190045.9689 -155123.9304 300.2562 -150.9987 -118.8782 562662.4762 1.1715 1.2055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6115000 WRITING VELOCITIES TO RESTART FILE AT STEP 6115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6116000 -143.58 25.7609 80.0266 25.7622 -223.003 26.961 80.0265 26.9617 -116.525 GPRESSURE: 6116000 -113.912 -38.9373 146.25 83.6197 -172.918 -43.8307 -27.4552 71.5546 -94.6258 PRESSAVG: 6116000 -21.3659 -17.6725 -15.786 -17.6725 -0.0994503 -38.5852 -15.786 -38.5852 20.362 GPRESSAVG: 6116000 -21.7068 -18.1023 -15.5848 -17.2261 0.0332601 -39.3187 -16.1092 -38.0875 20.6637 TIMING: 6116000 CPU: 16086.2, 0.00261689/step Wall: 16086.2, 0.00261689/step, 2.82334 hours remaining, 212.296875 MB of memory in use. ENERGY: 6116000 626.6941 1893.1843 1856.5140 119.1096 -212418.5590 17798.1721 0.0000 0.0000 34682.0343 -155442.8506 300.2450 -190124.8848 -155347.8219 300.3461 -161.0360 -127.1520 562767.5442 -0.3678 -0.3366 LDB: ============= START OF LOAD BALANCING ============== 16090.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16090.4 LDB: =============== DONE WITH MIGRATION ================ 16090.4 LDB: ============= START OF LOAD BALANCING ============== 16090.6 LDB: Largest compute 5797 load 0.025044 is 20.8% of average load 0.120269 LDB: Average compute 0.001369 is 1.1% of average load 0.120269 LDB: TIME 16090.6 LOAD: AVG 0.120269 MAX 0.170244 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 16090.6 LOAD: AVG 0.120269 MAX 0.170244 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 16090.6 LOAD: AVG 0.120269 MAX 0.170244 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: ============== END OF LOAD BALANCING =============== 16090.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16090.6 PRESSURE: 6117000 32.7965 134.873 -82.126 134.874 -12.3515 -23.1868 -82.1252 -23.1874 -65.3932 GPRESSURE: 6117000 108.925 195.142 -87.6116 91.8608 24.9268 -7.02253 -11.1489 36.7909 -77.5623 PRESSAVG: 6117000 0.548183 15.352 -5.98464 15.3519 2.01871 31.7091 -5.98461 31.7091 10.0887 GPRESSAVG: 6117000 0.638533 15.1334 -6.19512 15.4507 1.88364 32.5042 -5.67082 31.1505 10.1322 TIMING: 6117000 CPU: 16088.8, 0.00261696/step Wall: 16088.8, 0.00261696/step, 2.82269 hours remaining, 211.968750 MB of memory in use. ENERGY: 6117000 618.7412 1924.4206 1823.4186 102.2829 -212729.3888 18072.1313 0.0000 0.0000 34665.5166 -155522.8776 300.1020 -190188.3942 -155418.8600 299.8667 -14.9827 18.7633 561946.7774 4.2185 4.2181 PRESSURE: 6118000 -44.1811 -26.5111 30.8384 -26.5112 136.278 232.787 30.838 232.786 48.9556 GPRESSURE: 6118000 2.50478 22.0768 -12.2578 -68.4551 124.547 184.76 24.1249 279.265 109.045 PRESSAVG: 6118000 -41.6308 -5.45208 -34.3546 -5.45208 46.46 -15.2353 -34.3546 -15.2353 -5.64707 GPRESSAVG: 6118000 -42.2415 -4.75789 -34.2763 -5.79227 46.8325 -15.5158 -34.2529 -15.1947 -5.38885 TIMING: 6118000 CPU: 16091.4, 0.0026076/step Wall: 16091.4, 0.0026076/step, 2.81186 hours remaining, 211.968750 MB of memory in use. ENERGY: 6118000 677.2062 1917.0484 1840.7928 116.2733 -212683.8197 18196.0307 0.0000 0.0000 34436.7759 -155499.6923 298.1218 -189936.4682 -155406.5123 300.1273 47.0175 78.6988 561813.2496 -0.2726 -0.2659 PRESSURE: 6119000 -58.3064 298.687 10.2166 298.687 -250.917 200.501 10.2161 200.502 -22.1515 GPRESSURE: 6119000 -22.7731 257.057 90.6003 298.381 -217.566 243.751 -79.8259 200.319 10.5547 PRESSAVG: 6119000 -21.3497 -3.62223 -25.9074 -3.62225 -1.65036 27.535 -25.9074 27.5351 18.7422 GPRESSAVG: 6119000 -21.139 -3.57107 -25.9037 -3.42391 -2.0047 27.6809 -26.1576 28.4249 18.8658 TIMING: 6119000 CPU: 16094, 0.00260594/step Wall: 16094, 0.00260594/step, 2.80934 hours remaining, 211.968750 MB of memory in use. ENERGY: 6119000 672.4034 1877.6000 1843.5836 104.5328 -213149.7249 18164.6549 0.0000 0.0000 34624.6040 -155862.3462 299.7479 -190486.9502 -155767.3998 299.5860 -110.4585 -76.5949 560914.0414 -1.4193 -1.4260 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6120000 WRITING COORDINATES TO RESTART FILE AT STEP 6120000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6120000 -74.8932 -213.654 29.77 -213.654 11.18 142.005 29.7708 142.004 -109.887 GPRESSURE: 6120000 -58.1977 -111.961 26.2161 -206.257 66.5027 165.443 72.5853 133.237 -75.1367 PRESSAVG: 6120000 -20.9381 4.03067 -17.6038 4.03073 11.0827 -4.00974 -17.6038 -4.00977 25.0582 GPRESSAVG: 6120000 -20.6513 3.99414 -17.3647 4.10035 11.3063 -3.86425 -17.5105 -4.85024 24.8299 TIMING: 6120000 CPU: 16096.7, 0.00265445/step Wall: 16096.7, 0.00265445/step, 2.86091 hours remaining, 211.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6120000 599.8248 1867.4940 1833.2696 116.2238 -213221.7440 18260.8787 0.0000 0.0000 34496.3228 -156047.7303 298.6373 -190544.0531 -155951.7865 298.5985 -57.8666 -22.2772 562632.8215 5.0676 5.1616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6120000 WRITING VELOCITIES TO RESTART FILE AT STEP 6120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16100.8 LDB: ============== END OF LOAD BALANCING =============== 16100.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16100.9 LDB: ============= START OF LOAD BALANCING ============== 16101.1 LDB: Largest compute 5798 load 0.025774 is 21.4% of average load 0.120390 LDB: Average compute 0.001365 is 1.1% of average load 0.120390 LDB: TIME 16101.1 LOAD: AVG 0.12039 MAX 0.172006 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.801 MB LDB: TIME 16101.1 LOAD: AVG 0.12039 MAX 0.172006 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.801 MB LDB: TIME 16101.1 LOAD: AVG 0.12039 MAX 0.172006 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16101.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16101.1 PRESSURE: 6121000 392.212 -95.841 -118.007 -95.8427 219.477 73.3969 -118.008 73.3969 119.979 GPRESSURE: 6121000 361.137 -95.295 -136.12 -69.3724 303.691 73.8877 -107.165 42.4451 168.885 PRESSAVG: 6121000 1.35383 -9.59242 -6.72964 -9.59243 -11.7631 -11.6286 -6.72964 -11.6286 14.458 GPRESSAVG: 6121000 1.30211 -9.7597 -7.03372 -9.98485 -11.6451 -12.0733 -6.9698 -11.4089 14.4419 TIMING: 6121000 CPU: 16099.3, 0.0026393/step Wall: 16099.3, 0.0026393/step, 2.84385 hours remaining, 210.878906 MB of memory in use. ENERGY: 6121000 591.6971 1868.8980 1846.8354 93.3090 -213671.0338 18577.9582 0.0000 0.0000 34369.0481 -156323.2880 297.5355 -190692.3361 -156231.4663 297.1052 243.8894 277.9044 561908.7937 1.3496 1.3663 PRESSURE: 6122000 -217.133 202.95 142.852 202.95 -119.977 -72.0365 142.851 -72.0376 -25.9686 GPRESSURE: 6122000 -198.785 151.251 85.9848 193.091 -72.6591 -31.1341 143.773 -23.0162 4.35959 PRESSAVG: 6122000 40.6802 17.8108 43.5961 17.8109 4.69511 -1.77904 43.5961 -1.779 -38.8772 GPRESSAVG: 6122000 40.583 17.9167 43.3737 18.0852 4.6182 -1.62744 43.9497 -1.70251 -38.5897 TIMING: 6122000 CPU: 16101.9, 0.00261195/step Wall: 16101.9, 0.00261195/step, 2.81365 hours remaining, 211.078125 MB of memory in use. ENERGY: 6122000 610.4478 1875.5433 1839.3728 105.2318 -212894.9179 18105.2090 0.0000 0.0000 34478.1388 -155880.9745 298.4799 -190359.1132 -155783.4998 297.9452 -121.0260 -89.0280 563096.4384 2.1660 2.2038 PRESSURE: 6123000 -161.262 17.4401 -30.1013 17.4394 -159.681 177.834 -30.1014 177.835 -247.746 GPRESSURE: 6123000 -139.177 43.825 35.1223 -53.5742 -98.0543 64.9239 -45.9152 142.423 -229.889 PRESSAVG: 6123000 -39.4749 -3.87303 21.3321 -3.87305 14.0132 -11.6475 21.3321 -11.6475 23.3105 GPRESSAVG: 6123000 -39.3538 -3.92741 21.4007 -3.82276 13.8645 -12.1048 21.2919 -11.691 23.2835 TIMING: 6123000 CPU: 16104.6, 0.00260819/step Wall: 16104.6, 0.00260819/step, 2.80887 hours remaining, 211.078125 MB of memory in use. ENERGY: 6123000 648.1831 1870.2044 1848.6032 109.3461 -212429.1971 17869.8941 0.0000 0.0000 34484.8838 -155598.0823 298.5383 -190082.9660 -155496.5138 299.5675 -189.5629 -155.7067 562085.7864 -0.7171 -0.7352 PRESSURE: 6124000 -3.82814 -178.715 165.827 -178.716 237.062 -32.3636 165.826 -32.3658 -366.611 GPRESSURE: 6124000 44.2659 -299.144 159.031 -77.1662 248.502 23.0069 65.3176 -84.5574 -329.501 PRESSAVG: 6124000 19.8614 0.00247902 -23.9978 0.0024191 -11.9517 11.0637 -23.9978 11.0637 -8.26433 GPRESSAVG: 6124000 19.8864 0.292171 -23.3417 0.23926 -11.7624 11.2119 -24.6819 11.2316 -8.29597 TIMING: 6124000 CPU: 16107.2, 0.0026037/step Wall: 16107.2, 0.0026037/step, 2.80331 hours remaining, 211.078125 MB of memory in use. ENERGY: 6124000 646.3087 1857.7340 1843.9401 104.2977 -212579.8086 18071.6426 0.0000 0.0000 34402.5877 -155653.2977 297.8258 -190055.8855 -155566.0642 299.5196 -44.4592 -12.2442 562867.0096 -0.1182 -0.0573 LDB: ============= START OF LOAD BALANCING ============== 16111.3 LDB: ============== END OF LOAD BALANCING =============== 16111.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16111.3 LDB: ============= START OF LOAD BALANCING ============== 16111.6 LDB: Largest compute 5798 load 0.025724 is 21.4% of average load 0.120453 LDB: Average compute 0.001367 is 1.1% of average load 0.120453 LDB: TIME 16111.6 LOAD: AVG 0.120453 MAX 0.174235 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 16111.6 LOAD: AVG 0.120453 MAX 0.174235 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 16111.6 LOAD: AVG 0.120453 MAX 0.174235 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16111.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16111.6 PRESSURE: 6125000 2.59199 -66.0528 -6.3587 -66.0527 -321.488 -12.1728 -6.3586 -12.1728 -102.459 GPRESSURE: 6125000 31.5086 -79.7234 -93.561 -31.3613 -322.231 21.7766 -17.2042 -6.08807 -23.3732 PRESSAVG: 6125000 18.262 -23.9779 -9.56935 -23.9779 0.618071 10.0069 -9.56932 10.0069 -6.34761 GPRESSAVG: 6125000 18.2532 -24.4572 -10.0713 -23.7843 0.476245 10.0401 -8.88424 9.74552 -6.10511 TIMING: 6125000 CPU: 16109.8, 0.00264046/step Wall: 16109.8, 0.00264046/step, 2.84216 hours remaining, 211.332031 MB of memory in use. ENERGY: 6125000 619.3781 1958.4296 1855.1733 92.1410 -212741.3377 18118.6186 0.0000 0.0000 34381.6448 -155715.9523 297.6445 -190097.5971 -155623.3399 299.1653 -140.4517 -104.6986 564535.8527 4.1775 4.2081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6125000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6125000 WRITING COORDINATES TO RESTART FILE AT STEP 6125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6126000 -45.8015 142.586 -54.0783 142.587 167.316 82.2338 -54.0791 82.2343 -37.3163 GPRESSURE: 6126000 5.38118 159.131 18.803 166.247 180.898 67.9265 -36.3378 45.8626 -8.71795 PRESSAVG: 6126000 -6.99474 -3.47512 -12.5878 -3.47514 7.02107 -25.939 -12.5878 -25.939 -3.17447 GPRESSAVG: 6126000 -6.88776 -2.68431 -12.7197 -4.02522 7.10772 -25.9248 -12.8749 -25.8386 -3.33338 TIMING: 6126000 CPU: 16112.4, 0.00263319/step Wall: 16112.4, 0.00263319/step, 2.83361 hours remaining, 211.855469 MB of memory in use. ENERGY: 6126000 652.1157 1853.2894 1842.6219 104.1941 -213111.3373 18230.7959 0.0000 0.0000 34570.1455 -155858.1747 299.2764 -190428.3203 -155767.8082 298.6086 28.0660 59.1870 562580.1126 -1.0494 -1.0378 PRESSURE: 6127000 -236.345 83.5316 -163.818 83.5318 -110.153 43.0508 -163.819 43.0502 -149.418 GPRESSURE: 6127000 -181.669 58.2297 -65.8326 74.6961 -85.9269 90.249 -161.287 67.4594 -123.249 PRESSAVG: 6127000 -23.0136 0.327154 -6.54504 0.327171 25.7219 -14.5457 -6.54508 -14.5457 14.0309 GPRESSAVG: 6127000 -22.9135 0.0731483 -6.47073 0.858532 25.7322 -14.2056 -6.52669 -15.2537 13.909 TIMING: 6127000 CPU: 16115, 0.00260815/step Wall: 16115, 0.00260815/step, 2.80594 hours remaining, 211.855469 MB of memory in use. ENERGY: 6127000 654.6378 1873.5659 1846.7505 90.7532 -212763.9745 18073.3947 0.0000 0.0000 34645.0311 -155579.8413 299.9247 -190224.8724 -155482.5218 299.4695 -165.3053 -130.2817 563587.6904 5.5797 5.5759 PRESSURE: 6128000 190.7 131.919 -39.1376 131.919 -115.048 -94.546 -39.1376 -94.5455 150.588 GPRESSURE: 6128000 179.426 166.602 -129.737 93.6093 -34.8169 -115.416 61.2647 -29.434 172.245 PRESSAVG: 6128000 -21.0794 14.5239 20.3881 14.5239 42.9993 -6.78882 20.3881 -6.78883 -15.4794 GPRESSAVG: 6128000 -21.0996 13.954 20.2215 14.6987 42.9879 -6.71127 20.6786 -6.88644 -15.3737 TIMING: 6128000 CPU: 16117.7, 0.0026123/step Wall: 16117.7, 0.0026123/step, 2.80968 hours remaining, 211.855469 MB of memory in use. ENERGY: 6128000 646.0206 1877.7659 1823.7159 103.5861 -213051.2104 18464.0861 0.0000 0.0000 34512.9518 -155623.0841 298.7813 -190136.0359 -155531.6971 299.4819 75.4134 105.6181 562246.8466 2.1469 2.1715 LDB: ============= START OF LOAD BALANCING ============== 16121.8 LDB: ============== END OF LOAD BALANCING =============== 16121.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16121.8 LDB: ============= START OF LOAD BALANCING ============== 16122.1 LDB: Largest compute 5798 load 0.025852 is 21.5% of average load 0.120376 LDB: Average compute 0.001369 is 1.1% of average load 0.120376 LDB: TIME 16122.1 LOAD: AVG 0.120376 MAX 0.169387 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 16122.1 LOAD: AVG 0.120376 MAX 0.169387 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 16122.1 LOAD: AVG 0.120376 MAX 0.169387 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 16122.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16122.1 PRESSURE: 6129000 19.0853 257.729 9.74529 257.73 -19.7668 128.024 9.74415 128.022 -162.377 GPRESSURE: 6129000 53.4211 291.813 -62.3667 266.378 -4.72104 152.485 -0.079514 88.6903 -107.869 PRESSAVG: 6129000 26.5554 2.25479 -21.9513 2.25477 -26.3708 -16.5045 -21.9513 -16.5045 15.0283 GPRESSAVG: 6129000 26.4736 2.80106 -22.0522 1.99964 -26.3079 -17.4501 -21.7415 -16.3283 14.8831 TIMING: 6129000 CPU: 16120.3, 0.00262683/step Wall: 16120.3, 0.00262683/step, 2.82457 hours remaining, 211.843750 MB of memory in use. ENERGY: 6129000 649.6728 1826.6922 1842.2012 122.0541 -212663.6236 18040.7634 0.0000 0.0000 34640.0581 -155542.1818 299.8816 -190182.2400 -155450.5765 300.1718 -54.3530 -19.7230 561599.9139 5.0710 5.0163 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6130000 WRITING COORDINATES TO RESTART FILE AT STEP 6130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6130000 174.151 -191.428 171.369 -191.427 103.58 177.815 171.369 177.814 -5.18233 GPRESSURE: 6130000 189.347 -163.226 183.672 -196.412 154.562 174.425 218.472 156.432 29.2783 PRESSAVG: 6130000 19.9778 17.3235 29.7594 17.3236 15.0734 -9.41483 29.7594 -9.41481 -32.0014 GPRESSAVG: 6130000 20.2517 16.6465 30.0255 17.3997 15.1215 -8.96968 29.7164 -9.56849 -31.998 TIMING: 6130000 CPU: 16122.9, 0.00265364/step Wall: 16122.9, 0.00265364/step, 2.85266 hours remaining, 211.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6130000 608.9399 1928.1006 1834.2028 105.1266 -213496.8223 18502.1076 0.0000 0.0000 34869.3162 -155649.0286 301.8663 -190518.3448 -155547.7622 299.3438 90.8498 124.3961 562508.0332 1.0166 1.1251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6130000 PRESSURE: 6131000 -20.3749 -77.342 1.8038 -77.3422 -122.104 25.371 1.80309 25.3707 -180.953 GPRESSURE: 6131000 2.9821 -81.3712 13.6071 -1.63355 -86.9022 44.3879 -46.4041 -34.6923 -148.014 PRESSAVG: 6131000 2.78135 -7.26329 -5.16655 -7.26335 21.178 3.61064 -5.16657 3.61058 -21.0197 GPRESSAVG: 6131000 2.77773 -6.7679 -4.94774 -7.34808 21.0889 3.72242 -5.42524 3.79407 -20.9391 TIMING: 6131000 CPU: 16125.5, 0.00260702/step Wall: 16125.5, 0.00260702/step, 2.80182 hours remaining, 211.843750 MB of memory in use. ENERGY: 6131000 687.8537 1947.1749 1852.0010 105.8640 -212696.5729 18066.5178 0.0000 0.0000 34531.6184 -155505.5430 298.9429 -190037.1614 -155412.7230 299.2353 -107.8105 -77.3115 563500.3846 0.9799 0.9758 PRESSURE: 6132000 -72.1098 -54.8168 122.564 -54.8171 22.0454 -11.9182 122.563 -11.9184 70.5004 GPRESSURE: 6132000 -24.3812 -100.807 181.256 -32.9404 68.8219 -1.43121 132.67 -24.0698 70.7096 PRESSAVG: 6132000 -3.5821 -10.8243 9.92507 -10.8243 -3.47463 0.639629 9.92506 0.639607 13.2539 GPRESSAVG: 6132000 -3.5637 -11.0529 9.76522 -10.7046 -3.78721 0.0036988 10.2251 0.785244 13.429 TIMING: 6132000 CPU: 16128.2, 0.00261409/step Wall: 16128.2, 0.00261409/step, 2.80869 hours remaining, 211.843750 MB of memory in use. ENERGY: 6132000 642.9431 1879.3167 1852.1206 112.5288 -212591.5733 17936.1133 0.0000 0.0000 34660.3554 -155508.1953 300.0574 -190168.5507 -155416.5567 299.6029 6.8120 38.3835 560752.7218 2.0657 2.0260 LDB: ============= START OF LOAD BALANCING ============== 16132.3 LDB: ============== END OF LOAD BALANCING =============== 16132.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16132.3 LDB: ============= START OF LOAD BALANCING ============== 16132.6 LDB: Largest compute 5798 load 0.025579 is 21.3% of average load 0.120371 LDB: Average compute 0.001363 is 1.1% of average load 0.120371 LDB: TIME 16132.6 LOAD: AVG 0.120371 MAX 0.173391 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.57 MB LDB: TIME 16132.6 LOAD: AVG 0.120371 MAX 0.173391 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.773 MB LDB: TIME 16132.6 LOAD: AVG 0.120371 MAX 0.173391 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.773 MB LDB: ============== END OF LOAD BALANCING =============== 16132.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16132.6 PRESSURE: 6133000 -315.678 128.526 55.2631 128.527 -90.7897 110.515 55.2638 110.516 -185.148 GPRESSURE: 6133000 -274.117 159.834 89.8822 95.5802 -32.185 58.5879 -33.209 143.521 -167.363 PRESSAVG: 6133000 0.31379 -12.5537 18.7914 -12.5537 -10.2457 16.8669 18.7914 16.8669 11.2153 GPRESSAVG: 6133000 0.385787 -12.0506 18.3253 -12.4658 -10.1885 16.8325 18.7991 16.8792 11.3202 TIMING: 6133000 CPU: 16130.8, 0.0026239/step Wall: 16130.8, 0.0026239/step, 2.8185 hours remaining, 212.156250 MB of memory in use. ENERGY: 6133000 689.1964 1931.3887 1842.0701 102.9035 -212350.4148 18025.2998 0.0000 0.0000 34425.2706 -155334.2857 298.0222 -189759.5563 -155234.3982 300.3407 -197.2053 -157.8881 562503.1941 0.4278 0.5058 PRESSURE: 6134000 -10.4243 -93.8373 -140.591 -93.8379 -143.876 67.2145 -140.591 67.2161 -68.9126 GPRESSURE: 6134000 -4.80799 -68.5307 -171.257 -122.999 -122.483 7.26535 -134.701 45.4643 10.6705 PRESSAVG: 6134000 9.86156 16.4243 20.3283 16.4243 -0.345787 21.1243 20.3283 21.1242 9.46529 GPRESSAVG: 6134000 9.42014 16.5549 20.9458 15.9218 -0.0117577 21.1283 19.9541 21.0929 9.57019 TIMING: 6134000 CPU: 16133.4, 0.00260525/step Wall: 16133.4, 0.00260525/step, 2.79775 hours remaining, 212.359375 MB of memory in use. ENERGY: 6134000 679.0842 1856.1762 1836.9015 110.9694 -213171.8734 18322.7187 0.0000 0.0000 34564.0652 -155801.9582 299.2238 -190366.0234 -155704.4257 299.4626 -74.4042 -38.8733 561797.8342 6.3270 6.3262 PRESSURE: 6135000 -135.059 -19.0706 -23.1695 -19.0712 -97.8766 -45.08 -23.1698 -45.0787 -102.72 GPRESSURE: 6135000 -111.109 -35.9001 91.7359 10.815 -68.1307 -69.9159 -102.117 13.6709 -58.8153 PRESSAVG: 6135000 2.47196 18.7229 31.4038 18.7229 -12.2918 -13.4531 31.4038 -13.4531 11.7542 GPRESSAVG: 6135000 2.89109 18.662 30.967 18.8546 -12.5676 -13.4373 31.7151 -13.3379 11.66 TIMING: 6135000 CPU: 16136, 0.00261551/step Wall: 16136, 0.00261551/step, 2.80804 hours remaining, 212.359375 MB of memory in use. ENERGY: 6135000 649.7222 1905.2707 1826.7369 103.1134 -212711.0597 18029.2819 0.0000 0.0000 34582.0855 -155614.8491 299.3798 -190196.9345 -155522.5176 299.5129 -111.8854 -79.3516 563507.2724 0.6448 0.6612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6135000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6135000 WRITING COORDINATES TO RESTART FILE AT STEP 6135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6136000 -107.615 92.4582 -76.9761 92.4581 -100.776 23.3988 -76.9762 23.3989 -72.2049 GPRESSURE: 6136000 -35.9583 17.694 25.7903 69.8863 -33.3632 -88.5325 -40.5275 83.2605 -98.6211 PRESSAVG: 6136000 -29.7504 13.4465 -13.1333 13.4465 19.5837 -14.8311 -13.1333 -14.8311 25.0075 GPRESSAVG: 6136000 -30.0304 13.0458 -13.0277 13.2116 19.7274 -14.9342 -13.2837 -15.0196 24.9994 TIMING: 6136000 CPU: 16138.7, 0.00265237/step Wall: 16138.7, 0.00265237/step, 2.84688 hours remaining, 212.359375 MB of memory in use. ENERGY: 6136000 638.0271 1851.7092 1863.7497 97.3215 -213185.2866 18167.6479 0.0000 0.0000 34544.5340 -156022.2971 299.0547 -190566.8311 -155931.7421 298.7996 -93.5321 -55.9809 562830.4458 4.9469 4.8988 LDB: ============= START OF LOAD BALANCING ============== 16142.8 LDB: ============== END OF LOAD BALANCING =============== 16142.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16142.8 LDB: ============= START OF LOAD BALANCING ============== 16143.1 LDB: Largest compute 5797 load 0.025808 is 21.4% of average load 0.120372 LDB: Average compute 0.001371 is 1.1% of average load 0.120372 LDB: TIME 16143.1 LOAD: AVG 0.120372 MAX 0.171187 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 16143.1 LOAD: AVG 0.120372 MAX 0.171187 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.855 MB LDB: TIME 16143.1 LOAD: AVG 0.120372 MAX 0.171187 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.855 MB LDB: ============== END OF LOAD BALANCING =============== 16143.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16143.1 PRESSURE: 6137000 -18.1874 -171.808 57.768 -171.809 -80.6929 20.8583 57.7689 20.8592 -213.593 GPRESSURE: 6137000 -3.66455 -145.775 81.0496 -218.97 1.91984 -62.2114 61.5893 -1.5778 -215.801 PRESSAVG: 6137000 -24.1184 -16.3411 -13.0779 -16.3411 4.09283 -23.3562 -13.0778 -23.3562 14.1223 GPRESSAVG: 6137000 -24.2528 -16.4493 -13.1097 -15.5541 4.08631 -23.2333 -13.3254 -23.3622 14.1642 TIMING: 6137000 CPU: 16141.3, 0.0026215/step Wall: 16141.3, 0.0026215/step, 2.81302 hours remaining, 211.781250 MB of memory in use. ENERGY: 6137000 655.3770 1849.1980 1842.1235 108.2101 -213227.9259 18159.0330 0.0000 0.0000 34737.0240 -155876.9604 300.7211 -190613.9844 -155782.5059 298.3110 -104.1578 -72.5154 560826.7850 -1.9677 -2.0007 PRESSURE: 6138000 -137.318 -99.5029 121.025 -99.5039 -152.217 55.0183 121.025 55.0177 -59.0216 GPRESSURE: 6138000 -85.165 -109.786 132.605 -148.815 -131.428 3.01913 34.599 15.416 -40.5175 PRESSAVG: 6138000 52.6996 -2.99705 8.02414 -2.99702 -20.2427 -8.02023 8.02412 -8.02019 -23.633 GPRESSAVG: 6138000 52.9112 -2.74273 8.06214 -3.60986 -20.3612 -8.55184 7.80456 -8.0615 -23.4399 TIMING: 6138000 CPU: 16143.9, 0.0026044/step Wall: 16143.9, 0.0026044/step, 2.79394 hours remaining, 211.781250 MB of memory in use. ENERGY: 6138000 614.1074 1788.3152 1850.8378 114.0097 -212722.4299 18020.6288 0.0000 0.0000 34851.1442 -155483.3870 301.7090 -190334.5311 -155372.9901 299.8765 -116.1855 -85.7035 563084.4970 2.9413 3.0367 PRESSURE: 6139000 125.057 16.5458 -72.8011 16.5477 -31.2889 -14.3301 -72.8025 -14.3299 30.4726 GPRESSURE: 6139000 146.662 21.7295 17.1417 -54.6893 -2.12544 6.54818 -85.4868 -28.8866 78.3016 PRESSAVG: 6139000 8.88971 -19.6908 23.2575 -19.6909 -6.92157 -3.81945 23.2575 -3.81942 -9.34741 GPRESSAVG: 6139000 8.96018 -19.6181 23.2115 -19.4821 -6.79241 -3.66629 23.4178 -4.0037 -9.41755 TIMING: 6139000 CPU: 16146.5, 0.00259867/step Wall: 16146.5, 0.00259867/step, 2.78707 hours remaining, 212.039062 MB of memory in use. ENERGY: 6139000 651.8696 1835.5069 1847.7284 126.9653 -212637.8678 18118.1043 0.0000 0.0000 34709.8030 -155347.8905 300.4854 -190057.6935 -155254.3313 300.1086 41.4136 74.2795 561309.8635 -2.4598 -2.4166 PRESSURE: 6140000 2.32145 167.42 -106.681 167.42 180.062 52.6874 -106.682 52.6873 -107.833 GPRESSURE: 6140000 41.1573 165.202 -132.688 186.55 192.824 92.8844 -108.187 103.716 -52.912 PRESSAVG: 6140000 1.82129 -1.51195 6.05834 -1.51195 -26.3803 -3.21852 6.05837 -3.21851 40.6615 GPRESSAVG: 6140000 1.45547 -1.27273 6.13186 -1.35755 -26.3745 -2.92101 6.03578 -2.96481 40.5448 TIMING: 6140000 CPU: 16149.1, 0.0026039/step Wall: 16149.1, 0.0026039/step, 2.79196 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6140000 633.1952 1816.4067 1858.2695 108.5744 -212674.0752 18161.0126 0.0000 0.0000 34794.2789 -155302.3379 301.2167 -190096.6168 -155196.3816 300.3051 24.8500 60.3566 561848.3067 5.3675 5.2086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6140000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6140000 WRITING COORDINATES TO RESTART FILE AT STEP 6140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16153.4 LDB: ============== END OF LOAD BALANCING =============== 16153.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16153.4 LDB: ============= START OF LOAD BALANCING ============== 16153.6 LDB: Largest compute 5797 load 0.025549 is 21.2% of average load 0.120295 LDB: Average compute 0.001364 is 1.1% of average load 0.120295 LDB: TIME 16153.6 LOAD: AVG 0.120295 MAX 0.171691 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 16153.6 LOAD: AVG 0.120295 MAX 0.171691 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: TIME 16153.6 LOAD: AVG 0.120295 MAX 0.171691 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: ============== END OF LOAD BALANCING =============== 16153.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16153.6 PRESSURE: 6141000 160.417 151.694 -94.7818 151.693 59.1873 99.4546 -94.7821 99.4542 -233.799 GPRESSURE: 6141000 254.037 80.8939 -67.1044 215.956 17.982 13.3309 10.6245 89.482 -197.246 PRESSAVG: 6141000 -26.0651 15.6539 -16.5742 15.6538 35.6576 5.13952 -16.5742 5.13953 5.13537 GPRESSAVG: 6141000 -25.96 15.4814 -16.4668 15.454 35.5504 5.19613 -16.4048 4.89323 5.229 TIMING: 6141000 CPU: 16151.8, 0.00276531/step Wall: 16151.8, 0.00276531/step, 2.96425 hours remaining, 212.097656 MB of memory in use. ENERGY: 6141000 638.9653 1928.3079 1841.8958 111.3142 -211781.0323 17752.4014 0.0000 0.0000 34684.7426 -154823.4050 300.2685 -189508.1476 -154724.7113 300.7101 -4.7318 24.9245 561998.2435 4.9093 4.9398 PRESSURE: 6142000 -95.7397 54.792 20.7612 54.7913 -105.839 23.2468 20.7617 23.2471 6.11734 GPRESSURE: 6142000 -100.776 70.5195 38.344 9.46344 -49.6653 25.1919 41.5115 65.2425 53.3582 PRESSAVG: 6142000 30.104 -9.7161 -12.8249 -9.71609 17.0974 12.542 -12.8249 12.542 -52.2171 GPRESSAVG: 6142000 30.0491 -9.24998 -12.728 -9.91138 17.2037 12.3864 -13.3096 12.6247 -52.0866 TIMING: 6142000 CPU: 16154.5, 0.00260585/step Wall: 16154.5, 0.00260585/step, 2.7926 hours remaining, 212.097656 MB of memory in use. ENERGY: 6142000 664.9560 1833.3047 1828.6282 95.7048 -212440.2322 18017.8759 0.0000 0.0000 34845.1342 -155154.6283 301.6570 -189999.7625 -155052.9595 300.7865 -65.1536 -32.3611 562278.9149 -1.6719 -1.6113 PRESSURE: 6143000 -62.7063 -43.15 -20.9052 -43.1483 -30.6665 -27.3279 -20.9056 -27.3254 54.9747 GPRESSURE: 6143000 -3.04435 -62.6932 -88.7971 -13.354 0.902587 18.2549 -24.6373 -147.498 55.462 PRESSAVG: 6143000 -8.35045 23.3825 14.2628 23.3825 4.33573 -26.5038 14.2628 -26.5038 -12.9405 GPRESSAVG: 6143000 -8.33856 23.2533 13.8291 23.6113 4.41474 -26.2626 14.5337 -26.8912 -12.9185 TIMING: 6143000 CPU: 16157.1, 0.00260937/step Wall: 16157.1, 0.00260937/step, 2.79565 hours remaining, 212.097656 MB of memory in use. ENERGY: 6143000 624.2715 1940.7905 1837.2794 107.9314 -212563.3260 18038.5881 0.0000 0.0000 34693.2872 -155321.1779 300.3425 -190014.4651 -155222.0410 300.7186 -12.7994 17.7734 562597.0138 -5.6517 -5.6141 PRESSURE: 6144000 151.731 -97.3478 -21.0578 -97.3473 -150.151 -16.9919 -21.0579 -16.992 236.504 GPRESSURE: 6144000 126.907 -86.8729 -88.0731 -69.3808 -110.197 55.1853 90.3227 -15.6651 310.791 PRESSAVG: 6144000 -5.56277 -6.35995 4.54851 -6.35996 -28.8002 -16.2974 4.54855 -16.2974 38.2419 GPRESSAVG: 6144000 -5.34421 -6.70589 4.47424 -6.78251 -28.6882 -16.3363 4.51021 -15.9727 38.1699 TIMING: 6144000 CPU: 16159.7, 0.00260501/step Wall: 16159.7, 0.00260501/step, 2.79025 hours remaining, 212.097656 MB of memory in use. ENERGY: 6144000 622.1753 1857.1331 1847.7179 98.6121 -212505.3495 18089.2885 0.0000 0.0000 34502.3210 -155488.1014 298.6892 -189990.4225 -155389.1658 300.2525 79.3614 109.1671 561196.9383 1.2930 1.3792 LDB: ============= START OF LOAD BALANCING ============== 16163.8 LDB: ============== END OF LOAD BALANCING =============== 16163.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16163.8 LDB: ============= START OF LOAD BALANCING ============== 16164.1 LDB: Largest compute 5798 load 0.025914 is 21.5% of average load 0.120329 LDB: Average compute 0.001360 is 1.1% of average load 0.120329 LDB: TIME 16164.1 LOAD: AVG 0.120329 MAX 0.171123 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 16164.1 LOAD: AVG 0.120329 MAX 0.171123 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 16164.1 LOAD: AVG 0.120329 MAX 0.171123 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: ============== END OF LOAD BALANCING =============== 16164.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16164.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6145000 WRITING COORDINATES TO RESTART FILE AT STEP 6145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6145000 -144.717 -168.458 61.7224 -168.458 64.7232 0.336802 61.7238 0.338004 -190.734 GPRESSURE: 6145000 -127.425 -172.554 25.092 -134.558 76.9065 -85.4711 109.722 -4.88392 -130.426 PRESSAVG: 6145000 0.607007 9.86022 10.401 9.86022 -28.9877 10.8244 10.401 10.8244 51.1342 GPRESSAVG: 6145000 0.556982 9.881 10.5878 10.0195 -28.8485 10.4053 10.4237 10.6869 51.149 TIMING: 6145000 CPU: 16162.4, 0.0027311/step Wall: 16162.4, 0.0027311/step, 2.92455 hours remaining, 211.585938 MB of memory in use. ENERGY: 6145000 622.2877 1873.8920 1818.8885 97.0690 -212662.2697 17982.9297 0.0000 0.0000 34825.4458 -155441.7569 301.4866 -190267.2027 -155345.2464 300.0342 -90.2429 -60.3149 563281.9103 7.5845 7.6191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6145000 PRESSURE: 6146000 171.557 62.9908 -120.978 62.9895 145.298 -92.2595 -120.978 -92.2595 98.8105 GPRESSURE: 6146000 268.432 11.7876 -36.0054 96.3888 150.921 -70.431 -152.429 -133.687 96.2385 PRESSAVG: 6146000 17.2472 -9.42099 15.9472 -9.42103 -15.8654 16.2506 15.9472 16.2505 6.21508 GPRESSAVG: 6146000 17.1802 -9.6984 15.6073 -9.29476 -16.1144 16.4604 15.9445 16.2317 6.53462 TIMING: 6146000 CPU: 16165, 0.00261443/step Wall: 16165, 0.00261443/step, 2.79889 hours remaining, 211.585938 MB of memory in use. ENERGY: 6146000 624.9921 1896.3832 1844.1724 116.7530 -213192.2481 18328.8171 0.0000 0.0000 34851.9843 -155529.1460 301.7163 -190381.1304 -155430.3933 300.0166 138.5551 171.8636 561067.6012 2.5323 2.5335 PRESSURE: 6147000 156.832 36.2112 -5.98489 36.21 -45.1398 26.2407 -5.98529 26.2415 1.67239 GPRESSURE: 6147000 203.448 42.3644 -25.3443 24.8043 -36.9164 77.188 34.9351 37.1688 43.4473 PRESSAVG: 6147000 -11.8687 14.3718 20.0553 14.3718 -16.5258 -0.998959 20.0553 -0.998963 33.9082 GPRESSAVG: 6147000 -11.6883 15.2583 19.6834 13.8239 -16.288 -0.947496 20.0989 -1.11885 33.4968 TIMING: 6147000 CPU: 16167.6, 0.00260814/step Wall: 16167.6, 0.00260814/step, 2.79143 hours remaining, 211.585938 MB of memory in use. ENERGY: 6147000 625.6635 1923.3389 1861.2229 109.3243 -213160.7390 18317.9457 0.0000 0.0000 34445.0862 -155878.1576 298.1938 -190323.2438 -155783.3775 299.5528 37.7883 69.9930 561016.1206 1.8379 1.8402 PRESSURE: 6148000 -364.016 146.313 -28.2981 146.313 -134.956 98.1798 -28.2986 98.1789 165.634 GPRESSURE: 6148000 -276.788 168.155 -6.49402 97.4824 -120.733 153.991 20.0242 -25.461 157.726 PRESSAVG: 6148000 -29.4918 17.3392 -19.6357 17.3393 36.672 25.7131 -19.6357 25.7131 -4.19249 GPRESSAVG: 6148000 -29.4596 17.1322 -19.2156 17.735 36.5654 25.7057 -19.3968 25.6592 -4.24244 TIMING: 6148000 CPU: 16170.2, 0.00260831/step Wall: 16170.2, 0.00260831/step, 2.79089 hours remaining, 211.585938 MB of memory in use. ENERGY: 6148000 640.8777 1886.5630 1826.7428 114.6256 -212862.1063 17995.6741 0.0000 0.0000 34529.6097 -155868.0135 298.9255 -190397.6231 -155772.8528 298.7909 -111.1128 -79.9319 561921.5960 0.9959 0.9545 LDB: ============= START OF LOAD BALANCING ============== 16174.4 LDB: ============== END OF LOAD BALANCING =============== 16174.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16174.4 LDB: ============= START OF LOAD BALANCING ============== 16174.6 LDB: Largest compute 5797 load 0.025359 is 21.1% of average load 0.120244 LDB: Average compute 0.001371 is 1.1% of average load 0.120244 LDB: TIME 16174.6 LOAD: AVG 0.120244 MAX 0.171731 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 16174.6 LOAD: AVG 0.120244 MAX 0.171731 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 16174.6 LOAD: AVG 0.120244 MAX 0.171731 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16174.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16174.6 PRESSURE: 6149000 -133.498 -9.45386 9.65817 -9.45274 -102.385 -65.1099 9.65719 -65.1085 -47.1039 GPRESSURE: 6149000 -130.689 35.4385 -1.44805 -27.2578 -94.3146 30.8874 92.7549 -66.0303 48.4953 PRESSAVG: 6149000 -19.0043 39.2263 -17.723 39.2264 6.13317 6.68563 -17.7229 6.68564 -0.429676 GPRESSAVG: 6149000 -19.2545 39.1574 -17.9845 39.3118 6.23857 6.20803 -17.9026 7.03429 -0.325113 TIMING: 6149000 CPU: 16172.8, 0.00261473/step Wall: 16172.8, 0.00261473/step, 2.79704 hours remaining, 211.269531 MB of memory in use. ENERGY: 6149000 631.7464 1891.2387 1840.3837 108.8583 -212641.7691 17856.5100 0.0000 0.0000 34630.4519 -155682.5800 299.7985 -190313.0319 -155584.8582 299.8093 -94.3289 -58.8360 561442.6714 -4.4336 -4.4470 PRESSURE: 6150000 53.0486 42.0041 134.154 42.0042 -69.1011 -99.7604 134.154 -99.7591 82.6557 GPRESSURE: 6150000 65.5686 49.1428 106.793 80.7886 -28.4122 -148.929 219.02 -131.324 129.967 PRESSAVG: 6150000 -18.4078 20.0832 14.4277 20.0832 -17.6956 -15.2881 14.4277 -15.2882 41.3405 GPRESSAVG: 6150000 -18.1265 19.9317 14.6831 20.1449 -17.9992 -14.975 14.5769 -15.5402 41.4311 TIMING: 6150000 CPU: 16175.5, 0.00261703/step Wall: 16175.5, 0.00261703/step, 2.79877 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6150000 596.9613 1890.7105 1813.7044 103.4506 -212967.1306 18162.3631 0.0000 0.0000 34512.3880 -155887.5528 298.7764 -190399.9408 -155794.8532 299.0370 22.2011 55.7078 562558.5565 1.7457 1.7685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6150000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6150000 WRITING COORDINATES TO RESTART FILE AT STEP 6150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6151000 40.4832 29.3317 -6.17436 29.3328 -175.728 -105.848 -6.17522 -105.849 -282.006 GPRESSURE: 6151000 80.2801 124.841 -28.7918 8.29362 -143.978 -141.264 7.04432 21.7362 -257.287 PRESSAVG: 6151000 -0.604381 7.4067 -14.9376 7.40674 14.9444 -7.82658 -14.9376 -7.82656 -5.20714 GPRESSAVG: 6151000 -0.803879 7.0009 -14.745 7.44404 15.2846 -7.80807 -15.0317 -7.51465 -5.37722 TIMING: 6151000 CPU: 16178.1, 0.0026507/step Wall: 16178.1, 0.0026507/step, 2.83404 hours remaining, 211.527344 MB of memory in use. ENERGY: 6151000 632.0771 1856.8682 1859.7011 110.0960 -212571.8626 17861.7063 0.0000 0.0000 34685.0093 -155566.4046 300.2708 -190251.4139 -155469.0566 299.1189 -139.0836 -106.9951 561794.4700 3.0443 3.0345 PRESSURE: 6152000 77.3109 88.0035 73.2017 88.0031 -83.1945 87.1871 73.2008 87.1861 -76.8924 GPRESSURE: 6152000 51.2722 88.763 107.077 72.7799 -68.7503 3.76938 12.0173 139.877 35.0913 PRESSAVG: 6152000 -2.1229 -12.5388 19.7316 -12.5388 3.6746 6.86905 19.7316 6.869 14.5621 GPRESSAVG: 6152000 -1.92144 -12.3168 19.8893 -12.7314 3.34825 7.01509 19.6926 6.43579 14.849 TIMING: 6152000 CPU: 16180.7, 0.00260231/step Wall: 16180.7, 0.00260231/step, 2.78158 hours remaining, 211.527344 MB of memory in use. ENERGY: 6152000 657.7247 1930.3306 1848.0690 116.0223 -213253.1064 18207.8646 0.0000 0.0000 34739.9915 -155753.1038 300.7468 -190493.0953 -155650.5657 299.5523 -27.5920 5.8711 562133.6212 5.3713 5.4253 LDB: ============= START OF LOAD BALANCING ============== 16184.9 LDB: ============== END OF LOAD BALANCING =============== 16184.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16184.9 LDB: ============= START OF LOAD BALANCING ============== 16185.1 LDB: Largest compute 5797 load 0.024432 is 20.3% of average load 0.120285 LDB: Average compute 0.001367 is 1.1% of average load 0.120285 LDB: TIME 16185.1 LOAD: AVG 0.120285 MAX 0.171471 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.809 MB LDB: TIME 16185.1 LOAD: AVG 0.120285 MAX 0.171471 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.961 MB LDB: TIME 16185.1 LOAD: AVG 0.120285 MAX 0.171471 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.961 MB LDB: ============== END OF LOAD BALANCING =============== 16185.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16185.1 PRESSURE: 6153000 28.919 1.38192 32.6487 1.38152 -110.127 120.753 32.6493 120.754 285.639 GPRESSURE: 6153000 69.0961 33.4591 -46.5762 -14.2591 -38.961 40.9737 128.34 0.27094 275.168 PRESSAVG: 6153000 -35.5467 -17.4673 -12.1364 -17.4673 47.0951 -11.7385 -12.1364 -11.7384 0.158003 GPRESSAVG: 6153000 -35.6504 -17.6304 -12.503 -17.1464 47.0826 -12.3265 -11.9385 -11.4207 0.176589 TIMING: 6153000 CPU: 16183.3, 0.00261878/step Wall: 16183.3, 0.00261878/step, 2.79846 hours remaining, 211.519531 MB of memory in use. ENERGY: 6153000 659.3459 1912.9130 1862.4228 107.8322 -213443.9225 18382.9324 0.0000 0.0000 34259.6511 -156258.8250 296.5884 -190518.4761 -156167.1705 298.7461 68.1437 101.7679 562077.6440 3.9021 3.8696 PRESSURE: 6154000 80.5266 -31.1073 143.115 -31.1074 52.274 -86.0274 143.115 -86.0284 236.118 GPRESSURE: 6154000 148.364 32.6182 212.965 -66.9952 90.4564 -162.226 123.601 6.60929 232.765 PRESSAVG: 6154000 65.0038 12.7407 6.78876 12.7407 -19.3517 5.7745 6.78874 5.77449 -35.8299 GPRESSAVG: 6154000 65.0526 12.9723 6.77857 12.4725 -18.9545 5.88915 6.73271 5.85615 -35.9745 TIMING: 6154000 CPU: 16185.9, 0.00260628/step Wall: 16185.9, 0.00260628/step, 2.78438 hours remaining, 211.519531 MB of memory in use. ENERGY: 6154000 617.0067 1847.0967 1838.3483 96.7178 -213156.3628 18311.1861 0.0000 0.0000 34390.6936 -156055.3136 297.7229 -190446.0072 -155961.0651 298.3784 122.9730 157.1951 562646.3380 3.2741 3.3745 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6155000 WRITING COORDINATES TO RESTART FILE AT STEP 6155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6155000 -19.7153 -111.983 33.0054 -111.982 120.257 91.8639 33.0052 91.8644 106.694 GPRESSURE: 6155000 -54.344 -139.715 39.5386 -54.0973 175.86 85.823 19.1776 60.3153 179.808 PRESSAVG: 6155000 16.2804 -11.4927 24.1788 -11.4926 -38.1739 -45.361 24.1788 -45.3609 24.5047 GPRESSAVG: 6155000 16.4105 -11.2553 24.2678 -11.9998 -38.0321 -45.715 23.6591 -45.1095 24.3291 TIMING: 6155000 CPU: 16188.8, 0.00284945/step Wall: 16188.8, 0.00284945/step, 3.04337 hours remaining, 211.644531 MB of memory in use. ENERGY: 6155000 616.0719 1828.0217 1852.7192 102.9084 -212909.4711 18278.7059 0.0000 0.0000 34447.5333 -155783.5108 298.2149 -190231.0441 -155688.1036 298.4032 69.0785 100.4413 563801.9552 0.8704 0.9025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6155000 PRESSURE: 6156000 -61.3904 152.712 -47.2157 152.712 -391.082 -145.694 -47.2159 -145.695 59.3516 GPRESSURE: 6156000 8.76074 161.062 -36.7472 156.47 -389.131 -124.545 -114.334 -156.495 86.633 PRESSAVG: 6156000 12.7595 -26.2691 9.02718 -26.2692 -20.8579 -18.053 9.02719 -18.053 22.6301 GPRESSAVG: 6156000 12.8428 -26.2932 8.92843 -25.9589 -20.9157 -17.9139 9.18991 -18.0792 22.6193 TIMING: 6156000 CPU: 16191.4, 0.00260232/step Wall: 16191.4, 0.00260232/step, 2.7787 hours remaining, 211.644531 MB of memory in use. ENERGY: 6156000 630.0190 1910.9506 1819.7941 97.6745 -212924.1500 18031.4255 0.0000 0.0000 34572.1636 -155862.1227 299.2939 -190434.2862 -155771.0761 298.5312 -131.0404 -97.9123 563225.2603 4.8439 4.8488 LDB: ============= START OF LOAD BALANCING ============== 16195.5 LDB: ============== END OF LOAD BALANCING =============== 16195.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16195.5 LDB: ============= START OF LOAD BALANCING ============== 16195.8 LDB: Largest compute 5797 load 0.025757 is 21.4% of average load 0.120310 LDB: Average compute 0.001365 is 1.1% of average load 0.120310 LDB: TIME 16195.8 LOAD: AVG 0.12031 MAX 0.170052 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 16195.8 LOAD: AVG 0.12031 MAX 0.170052 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 16195.8 LOAD: AVG 0.12031 MAX 0.170052 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16195.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16195.8 PRESSURE: 6157000 -194.626 -2.77956 -7.28743 -2.77913 -291.685 -75.7364 -7.28815 -75.7388 -214.134 GPRESSURE: 6157000 -210.5 37.2016 151.975 -18.4374 -230.551 -107.277 -74.1181 -128.14 -146.11 PRESSAVG: 6157000 -12.5584 -14.9978 25.6371 -14.9977 39.9777 10.5731 25.6371 10.5731 -6.89208 GPRESSAVG: 6157000 -12.622 -15.2041 25.3119 -14.7012 39.6965 10.5232 25.6278 10.7312 -6.55104 TIMING: 6157000 CPU: 16194, 0.00261995/step Wall: 16194, 0.00261995/step, 2.7968 hours remaining, 211.312500 MB of memory in use. ENERGY: 6157000 647.1383 1847.9585 1831.3316 102.3389 -212919.4341 17898.3975 0.0000 0.0000 34220.0551 -156372.2142 296.2456 -190592.2693 -156279.5160 297.7404 -233.4819 -195.7201 562739.9157 6.8424 6.8412 PRESSURE: 6158000 -279.184 -97.1189 -215.706 -97.1177 -1.10715 22.2578 -215.706 22.2571 28.6477 GPRESSURE: 6158000 -261.761 -60.7595 -93.0391 -15.6412 27.9178 39.337 -287.08 1.67866 84.6923 PRESSAVG: 6158000 -21.7635 18.3788 25.1201 18.3788 12.9226 -14.9613 25.1201 -14.9613 13.0714 GPRESSAVG: 6158000 -22.1058 18.4744 25.1395 18.5193 13.426 -15.0272 25.8916 -15.3715 12.8348 TIMING: 6158000 CPU: 16196.6, 0.00260232/step Wall: 16196.6, 0.00260232/step, 2.77726 hours remaining, 211.511719 MB of memory in use. ENERGY: 6158000 636.5447 1846.7335 1846.3050 114.4626 -213131.1237 18142.2842 0.0000 0.0000 34490.7154 -156054.0783 298.5888 -190544.7937 -155954.0582 297.9677 -83.8811 -49.7169 563798.2476 1.4102 1.3850 PRESSURE: 6159000 -13.7677 109.041 42.5184 109.042 210.248 -20.391 42.5189 -20.3882 235.877 GPRESSURE: 6159000 68.486 92.7057 -10.7091 193.842 237.606 -14.4721 15.866 -65.5646 227.419 PRESSAVG: 6159000 -38.0364 -7.51289 9.01768 -7.51296 25.6174 1.699 9.01771 1.69905 30.9184 GPRESSAVG: 6159000 -38.0663 -7.52393 9.27318 -7.49107 25.5046 1.84507 8.17409 1.87686 31.2091 TIMING: 6159000 CPU: 16199.2, 0.00260783/step Wall: 16199.2, 0.00260783/step, 2.78241 hours remaining, 211.511719 MB of memory in use. ENERGY: 6159000 603.0683 1893.0003 1851.8182 108.5975 -213099.8763 18317.9675 0.0000 0.0000 34679.3543 -155646.0701 300.2218 -190325.4244 -155549.4111 298.6260 144.1191 177.8373 562532.1470 6.1665 6.2158 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6160000 WRITING COORDINATES TO RESTART FILE AT STEP 6160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6160000 -53.604 40.7571 14.7989 40.7571 -0.160188 -190.787 14.7991 -190.787 107.888 GPRESSURE: 6160000 -115.876 109.647 111.13 -88.212 117.244 -171.205 -10.2757 -230.95 160.878 PRESSAVG: 6160000 -26.6441 -14.7952 -18.8986 -14.7952 4.94173 -17.5564 -18.8986 -17.5564 13.5771 GPRESSAVG: 6160000 -26.3593 -14.9548 -18.6049 -14.6529 4.7361 -17.5019 -18.9473 -17.3727 13.5368 TIMING: 6160000 CPU: 16202, 0.00273138/step Wall: 16202, 0.00273138/step, 2.91347 hours remaining, 211.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6160000 576.0845 1881.9659 1809.1617 106.2980 -212869.2263 18122.9416 0.0000 0.0000 34419.7017 -155953.0728 297.9740 -190372.7745 -155862.7721 299.4260 18.0411 54.0819 560745.4811 -2.7084 -2.6954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6160000 LDB: ============= START OF LOAD BALANCING ============== 16206.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16206.1 LDB: =============== DONE WITH MIGRATION ================ 16206.1 LDB: ============= START OF LOAD BALANCING ============== 16206.4 LDB: Largest compute 5798 load 0.023978 is 19.9% of average load 0.120391 LDB: Average compute 0.001367 is 1.1% of average load 0.120391 LDB: TIME 16206.4 LOAD: AVG 0.120391 MAX 0.172274 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.953 MB LDB: TIME 16206.4 LOAD: AVG 0.120391 MAX 0.172274 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.953 MB LDB: TIME 16206.4 LOAD: AVG 0.120391 MAX 0.172274 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.953 MB LDB: ============== END OF LOAD BALANCING =============== 16206.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16206.4 PRESSURE: 6161000 -449.864 270.88 94.0811 270.88 -191.264 22.5011 94.0807 22.4997 -85.3551 GPRESSURE: 6161000 -446.896 295.622 123.215 212.754 -143.093 -21.5812 99.2423 -18.4739 -36.0767 PRESSAVG: 6161000 24.2029 31.5986 6.0728 31.5986 -23.8135 -26.0287 6.07279 -26.0287 -11.8593 GPRESSAVG: 6161000 23.8754 31.8241 5.7908 31.4808 -23.6803 -25.8986 6.19319 -26.1213 -11.6582 TIMING: 6161000 CPU: 16204.6, 0.00262503/step Wall: 16204.6, 0.00262503/step, 2.79931 hours remaining, 212.089844 MB of memory in use. ENERGY: 6161000 640.9724 1899.0200 1803.6017 101.1461 -212808.3331 18032.8067 0.0000 0.0000 34503.3701 -155827.4162 298.6983 -190330.7863 -155730.9257 298.9489 -242.1609 -208.6886 563297.7199 -3.8233 -3.8210 PRESSURE: 6162000 -36.5229 71.7753 20.2808 71.7757 -86.0615 18.9892 20.2807 18.9903 -39.5864 GPRESSURE: 6162000 -7.37805 46.2995 21.2689 -16.9321 -68.4345 39.2349 40.0875 -12.008 20.1007 PRESSAVG: 6162000 18.1908 0.74274 -47.8834 0.742737 19.0992 -1.72983 -47.8833 -1.72981 -33.0176 GPRESSAVG: 6162000 18.1905 1.0658 -48.1276 0.0539198 19.1023 -1.79706 -47.7605 -1.77238 -33.3824 TIMING: 6162000 CPU: 16207.2, 0.00261116/step Wall: 16207.2, 0.00261116/step, 2.78378 hours remaining, 212.292969 MB of memory in use. ENERGY: 6162000 592.5368 1823.1048 1830.1897 98.9731 -212439.5213 17802.3537 0.0000 0.0000 34528.5980 -155763.7653 298.9167 -190292.3632 -155666.7613 298.9226 -54.0569 -18.5706 560180.1885 1.4242 1.3035 PRESSURE: 6163000 -89.8434 -23.6753 139.85 -23.6755 83.5033 191.294 139.85 191.292 -211.049 GPRESSURE: 6163000 -56.633 -79.2541 172.343 -37.1825 121.415 240.439 83.3289 105.971 -189.451 PRESSAVG: 6163000 -5.82869 -10.9866 -1.35969 -10.9867 28.2143 -17.8261 -1.35968 -17.8261 -29.5739 GPRESSAVG: 6163000 -5.68902 -11.3642 -1.10667 -10.3033 28.0915 -18.0217 -1.80341 -17.9227 -29.3446 TIMING: 6163000 CPU: 16209.8, 0.00260847/step Wall: 16209.8, 0.00260847/step, 2.78019 hours remaining, 212.292969 MB of memory in use. ENERGY: 6163000 661.1268 1872.8533 1831.4203 116.0847 -213141.1810 18180.6382 0.0000 0.0000 34551.0959 -155927.9618 299.1115 -190479.0577 -155835.8360 299.6135 -72.4630 -41.5564 561983.2898 -2.3961 -2.3140 PRESSURE: 6164000 130.119 156.421 43.0887 156.419 -132.11 -52.2545 43.0873 -52.2548 258.653 GPRESSURE: 6164000 115.224 115.838 37.7907 81.6769 -58.5178 -10.3509 78.4884 30.8003 306.208 PRESSAVG: 6164000 12.2475 -8.41872 -22.3558 -8.41872 -10.4728 7.74016 -22.3558 7.74017 -0.0669737 GPRESSAVG: 6164000 12.2538 -8.58771 -22.4788 -8.5019 -10.5392 8.04494 -22.4129 7.43361 0.0139267 TIMING: 6164000 CPU: 16212.4, 0.00261167/step Wall: 16212.4, 0.00261167/step, 2.78288 hours remaining, 212.292969 MB of memory in use. ENERGY: 6164000 634.1161 1921.4673 1815.4470 95.9498 -212745.4675 18385.6588 0.0000 0.0000 34506.6068 -155386.2216 298.7263 -189892.8284 -155284.5581 299.1800 85.5542 120.9715 562862.2624 0.5693 0.5762 LDB: ============= START OF LOAD BALANCING ============== 16216.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16216.6 LDB: =============== DONE WITH MIGRATION ================ 16216.6 LDB: ============= START OF LOAD BALANCING ============== 16216.8 LDB: Largest compute 5797 load 0.024632 is 20.5% of average load 0.120319 LDB: Average compute 0.001361 is 1.1% of average load 0.120319 LDB: TIME 16216.8 LOAD: AVG 0.120319 MAX 0.171131 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 16216.8 LOAD: AVG 0.120319 MAX 0.171131 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: TIME 16216.8 LOAD: AVG 0.120319 MAX 0.171131 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16216.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16216.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6165000 WRITING COORDINATES TO RESTART FILE AT STEP 6165000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6165000 -188.365 128.329 27.5849 128.329 32.2488 -30.4715 27.5843 -30.4718 41.2842 GPRESSURE: 6165000 -133.836 51.3627 41.2219 150.294 64.5269 -15.5854 6.18407 -47.8087 65.9072 PRESSAVG: 6165000 6.98677 -2.94262 30.4439 -2.9426 -24.1989 -14.8795 30.4439 -14.8795 23.4691 GPRESSAVG: 6165000 7.06307 -3.01512 30.6496 -2.65237 -24.0103 -14.7764 30.8081 -14.3791 23.2432 TIMING: 6165000 CPU: 16215.1, 0.00264979/step Wall: 16215.1, 0.00264979/step, 2.82276 hours remaining, 211.128906 MB of memory in use. ENERGY: 6165000 650.7208 1881.4870 1833.6537 113.6978 -212825.9719 18024.3350 0.0000 0.0000 34616.1738 -155705.9037 299.6749 -190322.0776 -155612.4905 300.0024 -38.2772 -1.1339 562496.6587 2.0857 2.0987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6165000 WRITING VELOCITIES TO RESTART FILE AT STEP 6165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6166000 260.175 129.284 85.0243 129.285 257.608 -110.011 85.0242 -110.01 41.5806 GPRESSURE: 6166000 281.145 127.355 175.884 64.4653 271.61 -162.11 29.2352 -116.918 91.7235 PRESSAVG: 6166000 6.48156 -19.3662 5.19436 -19.3662 15.8443 7.47099 5.19434 7.47103 -16.2542 GPRESSAVG: 6166000 6.24181 -19.1295 5.61725 -19.7348 16.1043 7.36993 4.88061 7.02209 -16.155 TIMING: 6166000 CPU: 16217.7, 0.00262164/step Wall: 16217.7, 0.00262164/step, 2.79205 hours remaining, 211.128906 MB of memory in use. ENERGY: 6166000 640.9822 1858.7654 1845.1318 104.0983 -213296.6708 18491.2277 0.0000 0.0000 34655.1689 -155701.2965 300.0125 -190356.4654 -155608.1247 298.9941 186.4545 214.8262 560610.7781 2.0239 2.0637 PRESSURE: 6167000 -239.159 -6.03872 49.0318 -6.03857 -135.47 27.8207 49.0319 27.8229 -34.7644 GPRESSURE: 6167000 -150.936 -49.0179 -10.8807 -49.7797 -143.435 9.75623 142.589 42.0765 -16.7123 PRESSAVG: 6167000 4.1236 16.1921 -6.5602 16.1921 7.32847 12.7682 -6.56019 12.7681 10.6316 GPRESSAVG: 6167000 4.42783 15.6956 -7.05479 16.5002 7.214 12.2273 -6.19651 13.3515 10.4637 TIMING: 6167000 CPU: 16220.3, 0.00261256/step Wall: 16220.3, 0.00261256/step, 2.78165 hours remaining, 211.128906 MB of memory in use. ENERGY: 6167000 617.5353 1953.8398 1852.5202 107.5298 -212211.2812 17892.9415 0.0000 0.0000 34694.2880 -155092.6266 300.3511 -189786.9146 -155000.3162 300.6598 -136.4645 -103.6945 563064.0776 7.3612 7.3685 PRESSURE: 6168000 -22.3164 -87.2599 -140.049 -87.2605 3.01508 46.1017 -140.049 46.103 205.734 GPRESSURE: 6168000 -47.7559 38.7502 -186.729 -101.134 34.7441 8.01855 -93.6109 72.7914 294.256 PRESSAVG: 6168000 8.15979 5.92507 3.92805 5.92506 -5.44631 0.711199 3.92803 0.711253 8.95069 GPRESSAVG: 6168000 8.16618 6.0781 4.00415 5.98142 -5.58921 0.749075 3.55917 0.285427 8.91144 TIMING: 6168000 CPU: 16222.9, 0.00260568/step Wall: 16222.9, 0.00260568/step, 2.7736 hours remaining, 211.128906 MB of memory in use. ENERGY: 6168000 644.6951 1944.3392 1854.8097 98.3592 -213005.7336 18358.3432 0.0000 0.0000 34816.7181 -155288.4691 301.4110 -190105.1872 -155188.7710 300.5842 62.1442 93.7480 561783.0240 3.8881 3.8295 LDB: ============= START OF LOAD BALANCING ============== 16227 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16227 LDB: =============== DONE WITH MIGRATION ================ 16227 LDB: ============= START OF LOAD BALANCING ============== 16227.3 LDB: Largest compute 5797 load 0.025002 is 20.8% of average load 0.120400 LDB: Average compute 0.001368 is 1.1% of average load 0.120400 LDB: TIME 16227.3 LOAD: AVG 0.1204 MAX 0.173433 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 16227.3 LOAD: AVG 0.1204 MAX 0.173433 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 16227.3 LOAD: AVG 0.1204 MAX 0.173433 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: ============== END OF LOAD BALANCING =============== 16227.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16227.3 PRESSURE: 6169000 -53.9292 114.34 20.0533 114.34 21.6595 -9.67622 20.0531 -9.67651 -17.7494 GPRESSURE: 6169000 100.967 119.119 83.6894 75.3032 -49.7717 2.86608 -69.4121 -118.167 4.11434 PRESSAVG: 6169000 23.1923 5.89997 -1.60551 5.89995 -18.4795 9.89013 -1.60552 9.89013 9.40138 GPRESSAVG: 6169000 23.1584 5.51602 -1.62353 6.16966 -18.4686 9.56318 -1.41921 10.3447 9.44051 TIMING: 6169000 CPU: 16225.5, 0.0026157/step Wall: 16225.5, 0.0026157/step, 2.78354 hours remaining, 211.386719 MB of memory in use. ENERGY: 6169000 649.1363 1840.2029 1799.6237 106.9304 -212687.1421 18186.1765 0.0000 0.0000 34734.3988 -155370.6735 300.6984 -190105.0723 -155268.5425 300.2775 -16.6730 18.4365 562480.2469 4.7047 4.7101 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6170000 WRITING COORDINATES TO RESTART FILE AT STEP 6170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6170000 -271.663 69.3945 6.21533 69.3953 -118.583 -109.549 6.21471 -109.549 -162.52 GPRESSURE: 6170000 -224.856 6.00995 -23.3648 141.566 -74.5045 -60.41 11.4535 -95.3275 -148.378 PRESSAVG: 6170000 22.5326 22.5216 12.3403 22.5216 -22.6812 -5.03025 12.3402 -5.03025 -10.2324 GPRESSAVG: 6170000 22.5532 22.061 12.3107 22.484 -22.5471 -4.9997 12.4457 -5.42446 -10.4977 TIMING: 6170000 CPU: 16228.1, 0.00261915/step Wall: 16228.1, 0.00261915/step, 2.78649 hours remaining, 211.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6170000 649.1262 1897.8575 1866.3158 105.9675 -212383.1898 17787.2715 0.0000 0.0000 34620.7137 -155455.9377 299.7142 -190076.6514 -155355.7738 299.8315 -184.2552 -149.2460 562977.2673 -3.4604 -3.4972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6170000 PRESSURE: 6171000 -276.29 216.882 -76.8869 216.882 109.511 -84.531 -76.8861 -84.531 -325.23 GPRESSURE: 6171000 -227.791 174.485 -79.7506 236.373 98.2332 -95.4539 -97.3279 -40.4945 -266.521 PRESSAVG: 6171000 -1.24646 4.82047 -14.8797 4.82047 14.9412 -25.6369 -14.8797 -25.6369 -6.13161 GPRESSAVG: 6171000 -1.15883 5.16439 -15.6063 4.72974 15.0538 -25.519 -14.5271 -25.8139 -6.45615 TIMING: 6171000 CPU: 16230.7, 0.002606/step Wall: 16230.7, 0.002606/step, 2.77177 hours remaining, 211.386719 MB of memory in use. ENERGY: 6171000 636.3855 1921.8974 1812.1958 105.9198 -212081.4256 17888.7864 0.0000 0.0000 34471.0459 -155245.1949 298.4185 -189716.2407 -155155.6178 299.8780 -164.0026 -132.0262 564981.2406 2.5210 2.4796 PRESSURE: 6172000 -67.6932 148.818 119.692 148.818 -423.312 -92.2439 119.693 -92.2428 66.8222 GPRESSURE: 6172000 -15.901 68.5046 64.9371 147.827 -357.282 -44.026 77.0279 -149.188 46.1871 PRESSAVG: 6172000 -19.621 10.2786 -5.62267 10.2786 27.074 24.3886 -5.62268 24.3886 3.90843 GPRESSAVG: 6172000 -20.027 10.9671 -4.92259 10.1128 27.0671 24.1799 -6.15226 24.7551 4.22756 TIMING: 6172000 CPU: 16233.3, 0.00260466/step Wall: 16233.3, 0.00260466/step, 2.76963 hours remaining, 211.386719 MB of memory in use. ENERGY: 6172000 675.2365 1891.7669 1855.1954 108.0352 -212521.9772 17993.0045 0.0000 0.0000 34669.9343 -155328.8044 300.1403 -189998.7387 -155231.0500 300.5849 -141.3945 -108.9985 562993.9697 3.7871 3.7559 LDB: ============= START OF LOAD BALANCING ============== 16237.5 LDB: ============== END OF LOAD BALANCING =============== 16237.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16237.5 LDB: ============= START OF LOAD BALANCING ============== 16237.7 LDB: Largest compute 5798 load 0.025673 is 21.3% of average load 0.120259 LDB: Average compute 0.001365 is 1.1% of average load 0.120259 LDB: TIME 16237.8 LOAD: AVG 0.120259 MAX 0.171207 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.375 MB LDB: TIME 16237.8 LOAD: AVG 0.120259 MAX 0.171207 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: TIME 16237.8 LOAD: AVG 0.120259 MAX 0.171207 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: ============== END OF LOAD BALANCING =============== 16237.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16237.8 PRESSURE: 6173000 102.175 -2.73348 42.4024 -2.73393 -108.891 45.6821 42.4015 45.6815 -91.0538 GPRESSURE: 6173000 165.912 -24.3264 41.6944 -31.6502 -33.2465 18.1444 28.1399 27.1103 -123.932 PRESSAVG: 6173000 -26.7116 11.0186 11.9192 11.0186 -0.897778 0.286628 11.9193 0.286645 10.2133 GPRESSAVG: 6173000 -26.6555 10.5609 11.5733 11.198 -0.881552 0.591053 12.1248 -0.378095 10.1945 TIMING: 6173000 CPU: 16236, 0.00261557/step Wall: 16236, 0.00261557/step, 2.78049 hours remaining, 212.796875 MB of memory in use. ENERGY: 6173000 672.9342 1903.0576 1838.3721 107.0451 -213097.9119 18402.8269 0.0000 0.0000 34904.6686 -155269.0074 302.1724 -190173.6760 -155172.5242 300.4166 -32.5899 2.9111 562243.3626 -5.7987 -5.7809 PRESSURE: 6174000 31.5138 1.90969 -47.6485 1.90965 35.5934 110.65 -47.6482 110.648 -235.645 GPRESSURE: 6174000 76.6509 17.9864 14.899 -21.6989 69.9295 150.605 -114.08 151.475 -220.822 PRESSAVG: 6174000 -11.79 3.15455 -8.3387 3.15452 -9.57809 -2.34686 -8.33868 -2.34681 25.8704 GPRESSAVG: 6174000 -11.8815 3.44964 -8.35038 2.83409 -9.75717 -2.72448 -8.67545 -1.54153 26.1089 TIMING: 6174000 CPU: 16238.6, 0.0026098/step Wall: 16238.6, 0.0026098/step, 2.77364 hours remaining, 213.000000 MB of memory in use. ENERGY: 6174000 668.1930 1863.5783 1859.8305 96.0597 -213091.9588 18167.1773 0.0000 0.0000 34801.3758 -155635.7442 301.2782 -190437.1200 -155543.8673 300.1547 -56.1792 -24.7473 560804.3244 1.5008 1.4901 PRESSURE: 6175000 -196.025 113.29 13.4796 113.291 -58.2621 -29.6925 13.4792 -29.6926 -69.6942 GPRESSURE: 6175000 -135.424 87.626 -31.4541 178.842 -33.771 10.5498 25.9764 6.48627 -33.6095 PRESSAVG: 6175000 -5.34047 -34.9405 -0.970757 -34.9405 -1.94358 -34.1352 -0.970756 -34.1352 -4.31742 GPRESSAVG: 6175000 -5.05174 -35.0009 -0.926558 -34.7982 -1.93421 -33.7785 -1.1481 -34.021 -4.59755 TIMING: 6175000 CPU: 16241.2, 0.00261087/step Wall: 16241.2, 0.00261087/step, 2.77405 hours remaining, 213.000000 MB of memory in use. ENERGY: 6175000 670.7662 1882.4953 1858.2999 125.0247 -212721.5390 17884.3214 0.0000 0.0000 34794.2079 -155506.4236 301.2161 -190300.6315 -155411.2129 299.8561 -107.9938 -67.6014 561882.3660 -3.8672 -3.8612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6175000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6175000 WRITING COORDINATES TO RESTART FILE AT STEP 6175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6176000 109.897 -34.4879 22.3366 -34.4887 -19.7851 67.3534 22.3369 67.3531 26.1515 GPRESSURE: 6176000 120.482 -79.2714 55.8649 -6.53746 33.134 68.9728 101.062 78.192 55.697 PRESSAVG: 6176000 37.2757 3.08143 -7.65654 3.08145 -12.9389 -13.8557 -7.65658 -13.8557 -15.3356 GPRESSAVG: 6176000 36.7132 2.56423 -7.57317 3.21206 -12.8006 -14.059 -7.70672 -13.9275 -15.4175 TIMING: 6176000 CPU: 16243.9, 0.00273074/step Wall: 16243.9, 0.00273074/step, 2.90065 hours remaining, 213.000000 MB of memory in use. ENERGY: 6176000 621.1947 1863.7965 1837.6563 109.5156 -213019.6975 18302.4208 0.0000 0.0000 34551.5383 -155733.5753 299.1153 -190285.1136 -155637.8873 299.1900 38.7544 69.7710 563943.3491 3.0004 2.8317 LDB: ============= START OF LOAD BALANCING ============== 16248.1 LDB: ============== END OF LOAD BALANCING =============== 16248.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16248.1 LDB: ============= START OF LOAD BALANCING ============== 16248.3 LDB: Largest compute 5797 load 0.025804 is 21.4% of average load 0.120350 LDB: Average compute 0.001365 is 1.1% of average load 0.120350 LDB: TIME 16248.3 LOAD: AVG 0.12035 MAX 0.171398 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 16248.3 LOAD: AVG 0.12035 MAX 0.171398 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: TIME 16248.3 LOAD: AVG 0.12035 MAX 0.171398 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16248.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16248.3 PRESSURE: 6177000 79.0534 -20.1052 208.477 -20.1053 -338.491 57.3689 208.477 57.3693 67.1845 GPRESSURE: 6177000 80.2412 -24.0656 160.649 -3.71031 -224.32 19.0767 188.955 79.8424 43.8507 PRESSAVG: 6177000 1.61408 -9.6138 18.9083 -9.61378 5.83864 -19.2068 18.9083 -19.2068 6.57586 GPRESSAVG: 6177000 1.56097 -9.19652 18.6099 -9.92428 5.94591 -19.3434 19.4272 -19.1215 6.43061 TIMING: 6177000 CPU: 16246.5, 0.00262576/step Wall: 16246.5, 0.00262576/step, 2.78841 hours remaining, 212.300781 MB of memory in use. ENERGY: 6177000 630.2511 1939.1235 1829.9121 101.3391 -212695.8464 18055.0454 0.0000 0.0000 34478.9492 -155661.2258 298.4869 -190140.1751 -155568.2276 299.2326 -64.0844 -33.4094 563498.5088 4.6762 4.6458 PRESSURE: 6178000 -297.362 -54.4792 43.3869 -54.4785 -295.74 -51.2444 43.388 -51.2459 -88.7246 GPRESSURE: 6178000 -227.074 29.6149 60.5655 -101.401 -259.98 -63.3629 15.1526 -53.4031 -97.9001 PRESSAVG: 6178000 -9.56654 15.586 -3.56796 15.586 35.42 -5.74881 -3.56794 -5.74882 -22.8952 GPRESSAVG: 6178000 -9.06791 15.4212 -2.99641 15.9113 35.4027 -5.2096 -3.85395 -6.29005 -23.3384 TIMING: 6178000 CPU: 16249.1, 0.00261001/step Wall: 16249.1, 0.00261001/step, 2.77096 hours remaining, 212.445312 MB of memory in use. ENERGY: 6178000 662.0846 1887.1588 1833.5878 91.2140 -212257.4276 17779.3736 0.0000 0.0000 34526.8368 -155477.1719 298.9015 -190004.0087 -155382.8046 299.3348 -227.2755 -194.9847 562424.6273 0.9861 0.9988 PRESSURE: 6179000 -123.708 179.61 -4.79201 179.61 -55.4784 -49.1462 -4.7904 -49.1456 -160.95 GPRESSURE: 6179000 -124.026 104.635 16.2232 129.721 -25.7927 27.603 -56.3632 -80.3723 -96.0111 PRESSAVG: 6179000 24.6 3.63242 -5.60346 3.63245 -23.9411 -27.9083 -5.60345 -27.9083 -6.64737 GPRESSAVG: 6179000 24.4069 3.76142 -5.88928 3.15033 -24.0284 -27.8332 -5.39292 -27.668 -6.15877 TIMING: 6179000 CPU: 16251.8, 0.00261363/step Wall: 16251.8, 0.00261363/step, 2.77408 hours remaining, 212.445312 MB of memory in use. ENERGY: 6179000 636.1173 1877.4912 1832.4457 112.1862 -212518.4070 18017.2673 0.0000 0.0000 34568.0825 -155474.8168 299.2585 -190042.8993 -155381.2293 299.9467 -113.3789 -81.9433 563426.9764 -1.9962 -1.9267 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6180000 WRITING COORDINATES TO RESTART FILE AT STEP 6180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6180000 -174.381 57.4287 -63.6881 57.4281 -67.0789 -229.857 -63.6886 -229.857 107.085 GPRESSURE: 6180000 -76.5559 95.6944 -14.5253 64.2611 -20.3565 -172.181 -60.0967 -228.47 56.7344 PRESSAVG: 6180000 20.7441 2.12318 7.8287 2.12317 -18.7902 0.992275 7.82871 0.992279 2.67286 GPRESSAVG: 6180000 20.9175 2.47246 7.66984 2.06626 -18.9473 0.698742 8.05833 1.09609 2.79403 TIMING: 6180000 CPU: 16254.4, 0.00264624/step Wall: 16254.4, 0.00264624/step, 2.80795 hours remaining, 212.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6180000 644.2048 1847.5774 1813.0185 96.8272 -212642.0783 17995.2383 0.0000 0.0000 34517.4124 -155727.7996 298.8199 -190245.2120 -155637.1329 299.2975 -44.7917 -13.3927 564030.5098 1.5423 1.5881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6180000 LDB: ============= START OF LOAD BALANCING ============== 16258.6 LDB: ============== END OF LOAD BALANCING =============== 16258.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16258.6 LDB: ============= START OF LOAD BALANCING ============== 16258.8 LDB: Largest compute 5797 load 0.025551 is 21.2% of average load 0.120344 LDB: Average compute 0.001362 is 1.1% of average load 0.120344 LDB: TIME 16258.8 LOAD: AVG 0.120344 MAX 0.171927 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.434 MB LDB: TIME 16258.8 LOAD: AVG 0.120344 MAX 0.171927 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: TIME 16258.8 LOAD: AVG 0.120344 MAX 0.171927 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: ============== END OF LOAD BALANCING =============== 16258.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16258.8 PRESSURE: 6181000 -217.028 -111.179 -0.239157 -111.18 -87.0207 -13.2994 -0.239391 -13.2997 -216.303 GPRESSURE: 6181000 -172.072 2.40185 -51.6609 -139.557 -70.2049 -37.0769 86.5886 -38.1544 -164.206 PRESSAVG: 6181000 -0.268594 -22.9021 -5.15197 -22.9021 -16.9808 -31.2528 -5.15197 -31.2528 2.51812 GPRESSAVG: 6181000 -0.430645 -22.8277 -5.47277 -22.7333 -16.7417 -31.1561 -5.35924 -30.9788 2.53693 TIMING: 6181000 CPU: 16257, 0.00262527/step Wall: 16257, 0.00262527/step, 2.78497 hours remaining, 211.582031 MB of memory in use. ENERGY: 6181000 669.1372 1893.2570 1808.2651 100.9119 -212575.9509 18024.5430 0.0000 0.0000 34693.6952 -155386.1415 300.3460 -190079.8368 -155287.2075 299.5354 -173.4506 -135.4941 563253.1743 -4.9104 -4.8785 PRESSURE: 6182000 -24.1757 -107.687 -43.8189 -107.687 -123.192 66.6763 -43.8196 66.6759 -53.0492 GPRESSURE: 6182000 -20.8616 -113.889 -105.341 -41.3043 -66.5536 -78.578 -44.643 111.663 -13.7314 PRESSAVG: 6182000 7.37495 0.350454 -7.12455 0.35043 -21.4238 12.752 -7.12457 12.752 28.0319 GPRESSAVG: 6182000 7.56005 -0.137102 -6.86249 0.412821 -21.5277 13.108 -7.10799 12.4698 27.9613 TIMING: 6182000 CPU: 16259.6, 0.00260737/step Wall: 16259.6, 0.00260737/step, 2.76526 hours remaining, 211.785156 MB of memory in use. ENERGY: 6182000 666.7953 1971.5025 1850.3395 107.1062 -212392.6501 17945.4292 0.0000 0.0000 34456.8513 -155394.6260 298.2956 -189851.4773 -155301.4289 300.2441 -66.8058 -33.7155 563183.9442 4.6610 4.6646 PRESSURE: 6183000 10.1544 -55.4237 -14.2677 -55.424 48.0757 21.1546 -14.2683 21.1545 -144.433 GPRESSURE: 6183000 -10.7952 -65.7811 183.895 -41.0783 110.995 20.6887 -163.827 -43.3899 -86.6597 PRESSAVG: 6183000 51.5839 27.2683 -12.8775 27.2683 -35.6534 -39.8913 -12.8775 -39.8914 -7.62795 GPRESSAVG: 6183000 51.6137 27.3396 -12.9911 27.6814 -35.9886 -40.2308 -13.1159 -39.4524 -7.39141 TIMING: 6183000 CPU: 16262.2, 0.00260206/step Wall: 16262.2, 0.00260206/step, 2.75891 hours remaining, 211.785156 MB of memory in use. ENERGY: 6183000 629.3357 1916.7771 1828.3719 119.3679 -213170.9196 18242.8153 0.0000 0.0000 34573.1911 -155861.0607 299.3028 -190434.2518 -155762.1792 299.7342 -28.7345 4.5134 562961.4148 2.7675 2.7446 PRESSURE: 6184000 -168.53 -236.689 -42.3359 -236.689 -316.09 -81.2869 -42.3356 -81.2874 -119.49 GPRESSURE: 6184000 -110.116 -253.762 70.0643 -161.67 -262.748 -91.307 -93.4094 -80.6514 -133.513 PRESSAVG: 6184000 -16.0046 -26.6818 6.55675 -26.6817 -18.3133 23.8561 6.5568 23.8561 32.4604 GPRESSAVG: 6184000 -15.8743 -26.5023 6.91061 -26.7097 -18.2914 23.7041 6.46969 23.9073 32.2608 TIMING: 6184000 CPU: 16264.8, 0.00260336/step Wall: 16264.8, 0.00260336/step, 2.75957 hours remaining, 211.785156 MB of memory in use. ENERGY: 6184000 650.2975 1910.3105 1831.2127 113.9356 -212970.5717 17929.7155 0.0000 0.0000 34543.4046 -155991.6952 299.0449 -190535.0998 -155901.4344 298.3563 -201.3699 -168.7923 562390.6812 -0.6192 -0.6350 LDB: ============= START OF LOAD BALANCING ============== 16269 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16269 LDB: =============== DONE WITH MIGRATION ================ 16269 LDB: ============= START OF LOAD BALANCING ============== 16269.2 LDB: Largest compute 5797 load 0.025963 is 21.5% of average load 0.120505 LDB: Average compute 0.001364 is 1.1% of average load 0.120505 LDB: TIME 16269.3 LOAD: AVG 0.120505 MAX 0.168455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 16269.3 LOAD: AVG 0.120505 MAX 0.168455 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 16269.3 LOAD: AVG 0.120505 MAX 0.168455 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16269.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16269.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6185000 WRITING COORDINATES TO RESTART FILE AT STEP 6185000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6185000 123.9 -112.491 12.3011 -112.491 40.4489 -26.5163 12.3008 -26.5158 1.02215 GPRESSURE: 6185000 147.349 -129.451 -11.2898 -175.906 74.0606 62.6322 6.93031 -55.4982 46.0792 PRESSAVG: 6185000 -27.4062 -40.5932 -1.89897 -40.5932 23.9515 11.207 -1.89895 11.207 14.4524 GPRESSAVG: 6185000 -27.5858 -40.368 -2.45168 -40.8106 23.9295 11.7367 -1.16255 10.6218 14.558 TIMING: 6185000 CPU: 16267.5, 0.0026251/step Wall: 16267.5, 0.0026251/step, 2.78187 hours remaining, 210.882812 MB of memory in use. ENERGY: 6185000 635.3998 1889.6440 1818.5927 111.8400 -213207.9939 18600.6125 0.0000 0.0000 34467.8504 -155684.0545 298.3908 -190151.9049 -155585.2405 298.9511 55.1237 89.1628 563790.2421 3.6659 3.6339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6185000 WRITING VELOCITIES TO RESTART FILE AT STEP 6185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6186000 143.075 -4.88025 -140.289 -4.88048 -122.334 -77.2915 -140.287 -77.2919 90.4639 GPRESSURE: 6186000 153.765 25.322 -91.9698 -29.0191 -72.8543 -60.6822 -117.549 -49.9236 129.532 PRESSAVG: 6186000 -6.99516 -3.93963 -26.0064 -3.93964 -33.8077 8.28339 -26.0064 8.28333 35.4148 GPRESSAVG: 6186000 -7.15377 -4.56636 -25.8097 -3.62768 -33.6466 7.86541 -26.63 8.8158 35.3103 TIMING: 6186000 CPU: 16270.1, 0.0026105/step Wall: 16270.1, 0.0026105/step, 2.76568 hours remaining, 210.882812 MB of memory in use. ENERGY: 6186000 655.7145 1937.7850 1842.8638 106.8032 -213464.9853 18403.4528 0.0000 0.0000 34651.1463 -155867.2195 299.9776 -190518.3658 -155763.9242 299.3373 37.0684 70.1476 561106.6032 -1.7960 -1.8300 PRESSURE: 6187000 -128.077 -20.0584 -38.1451 -20.059 -264.235 253.615 -38.1448 253.616 -111.684 GPRESSURE: 6187000 -74.1639 -65.4248 -37.726 -12.7071 -205.312 189.964 33.832 232.608 -135.139 PRESSAVG: 6187000 27.1138 -2.16269 0.597846 -2.16266 -7.5459 36.6664 0.597849 36.6664 0.00643182 GPRESSAVG: 6187000 27.2748 -1.94048 0.615622 -2.38829 -7.67163 36.3652 0.984494 36.7434 -0.175602 TIMING: 6187000 CPU: 16272.7, 0.00260229/step Wall: 16272.7, 0.00260229/step, 2.75626 hours remaining, 210.882812 MB of memory in use. ENERGY: 6187000 649.4787 1913.7505 1843.5565 102.0102 -212811.9635 18099.1360 0.0000 0.0000 34446.8677 -155757.1639 298.2092 -190204.0315 -155662.2126 298.7984 -167.9988 -138.2050 562801.7435 6.5248 6.4758 PRESSURE: 6188000 223.561 51.6047 -3.90346 51.6051 144.823 -39.6052 -3.90242 -39.6053 -148.802 GPRESSURE: 6188000 293.565 1.65465 -19.4958 12.2109 135.323 -90.4296 24.498 -45.0003 -109.868 PRESSAVG: 6188000 24.763 -15.2364 17.2931 -15.2364 -23.4055 -16.9047 17.2932 -16.9047 -3.05035 GPRESSAVG: 6188000 25.0251 -15.2419 17.6172 -15.0516 -23.6137 -16.4463 17.1899 -16.8933 -3.19452 TIMING: 6188000 CPU: 16275.3, 0.00259943/step Wall: 16275.3, 0.00259943/step, 2.75251 hours remaining, 210.882812 MB of memory in use. ENERGY: 6188000 615.2552 1949.0330 1820.1696 106.4402 -213092.4876 18278.0273 0.0000 0.0000 34673.4084 -155650.1539 300.1704 -190323.5624 -155554.5094 299.0336 73.1941 106.3401 561912.2099 -0.5643 -0.5944 LDB: ============= START OF LOAD BALANCING ============== 16279.4 LDB: ============== END OF LOAD BALANCING =============== 16279.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16279.4 LDB: ============= START OF LOAD BALANCING ============== 16279.7 LDB: Largest compute 5797 load 0.025550 is 21.2% of average load 0.120313 LDB: Average compute 0.001363 is 1.1% of average load 0.120313 LDB: TIME 16279.7 LOAD: AVG 0.120313 MAX 0.170368 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 16279.7 LOAD: AVG 0.120313 MAX 0.170368 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 16279.7 LOAD: AVG 0.120313 MAX 0.170368 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 16279.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16279.7 PRESSURE: 6189000 -8.99315 121.579 -143.152 121.579 -121.971 -78.5647 -143.152 -78.5659 -5.53596 GPRESSURE: 6189000 -58.688 131.531 -114.075 146.763 -75.7171 -35.754 -143.455 -88.401 92.5103 PRESSAVG: 6189000 -9.52157 5.27505 -17.734 5.27503 27.6633 -32.9607 -17.734 -32.9608 -1.17688 GPRESSAVG: 6189000 -9.59958 5.13475 -17.6386 5.20273 27.2998 -33.411 -18.112 -33.0459 -0.782246 TIMING: 6189000 CPU: 16277.9, 0.00261798/step Wall: 16277.9, 0.00261798/step, 2.77142 hours remaining, 211.328125 MB of memory in use. ENERGY: 6189000 637.8476 1869.8467 1819.6240 113.3237 -213055.6221 18260.3631 0.0000 0.0000 34432.5206 -155922.0963 298.0850 -190354.6169 -155828.2880 298.9636 -45.5001 -13.9650 562108.3743 5.6549 5.6393 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6190000 WRITING COORDINATES TO RESTART FILE AT STEP 6190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6190000 -227.872 -31.7585 88.2461 -31.7579 23.9541 132.557 88.2466 132.557 -3.71773 GPRESSURE: 6190000 -172.607 -3.76951 97.1708 -63.0855 53.2297 179.932 130.148 40.706 2.85896 PRESSAVG: 6190000 -5.25112 -9.13949 12.9073 -9.1395 -11.448 -28.633 12.9073 -28.633 27.3054 GPRESSAVG: 6190000 -5.56653 -9.09291 13.0189 -9.12161 -10.8574 -28.6483 13.1012 -28.0763 27.0456 TIMING: 6190000 CPU: 16280.6, 0.00266109/step Wall: 16280.6, 0.00266109/step, 2.81632 hours remaining, 211.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6190000 659.0692 1904.7104 1860.3160 106.2528 -213645.5565 18347.7552 0.0000 0.0000 34515.7343 -156251.7185 298.8054 -190767.4529 -156157.0895 297.9872 -69.2117 -38.8395 562097.0970 3.5354 3.5406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6190000 WRITING VELOCITIES TO RESTART FILE AT STEP 6190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6191000 -33.075 249.187 104.966 249.188 -58.2742 73.0294 104.966 73.0317 -14.7873 GPRESSURE: 6191000 28.6502 263.578 116.609 159.166 -13.836 55.5691 43.7645 59.1171 -29.6465 PRESSAVG: 6191000 -23.7531 -24.0626 42.0771 -24.0626 22.1316 11.4814 42.0771 11.4814 -4.43 GPRESSAVG: 6191000 -23.4706 -23.9101 41.7529 -24.3435 21.6373 11.3994 41.7341 11.2817 -4.44131 TIMING: 6191000 CPU: 16283.2, 0.00260689/step Wall: 16283.2, 0.00260689/step, 2.75824 hours remaining, 211.328125 MB of memory in use. ENERGY: 6191000 648.5856 1904.1290 1839.0997 107.8762 -213416.0914 18412.6574 0.0000 0.0000 34505.4187 -155998.3248 298.7161 -190503.7435 -155905.9411 298.3195 -35.3788 -4.9441 563927.8176 -2.0172 -2.0915 PRESSURE: 6192000 -229.929 -151.465 -46.108 -151.466 44.8465 197.817 -46.108 197.816 -222.282 GPRESSURE: 6192000 -238.013 -100.97 -18.2979 -182.31 83.765 221.06 -43.8494 322.121 -163.828 PRESSAVG: 6192000 32.6813 24.8878 13.2071 24.8878 -0.72271 -29.5618 13.2071 -29.5619 -21.1635 GPRESSAVG: 6192000 32.4203 24.8592 12.7932 24.7626 -0.489189 -29.5701 13.62 -29.6047 -21.1704 TIMING: 6192000 CPU: 16285.8, 0.00260277/step Wall: 16285.8, 0.00260277/step, 2.75316 hours remaining, 211.328125 MB of memory in use. ENERGY: 6192000 636.1340 1897.5526 1820.2444 106.0871 -212829.5213 17952.2400 0.0000 0.0000 34950.4704 -155466.7928 302.5689 -190417.2632 -155364.1866 299.3701 -135.7883 -106.0255 563345.1005 3.5984 3.5869 LDB: ============= START OF LOAD BALANCING ============== 16289.9 LDB: ============== END OF LOAD BALANCING =============== 16289.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16289.9 LDB: ============= START OF LOAD BALANCING ============== 16290.2 LDB: Largest compute 5797 load 0.024437 is 20.3% of average load 0.120365 LDB: Average compute 0.001368 is 1.1% of average load 0.120365 LDB: TIME 16290.2 LOAD: AVG 0.120365 MAX 0.168364 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 16290.2 LOAD: AVG 0.120365 MAX 0.168364 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 16290.2 LOAD: AVG 0.120365 MAX 0.168364 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 16290.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16290.2 PRESSURE: 6193000 164.413 89.8655 112.697 89.8664 304.777 -151.685 112.697 -151.685 233.683 GPRESSURE: 6193000 260.975 93.9921 102.818 133.531 329.955 -97.8038 137.176 -170.655 221.114 PRESSAVG: 6193000 -4.07722 15.3808 29.6324 15.3809 -4.12993 27.155 29.6324 27.155 -10.8069 GPRESSAVG: 6193000 -4.04573 15.5397 30.3436 15.4997 -4.09842 26.8368 29.5822 27.4876 -10.6843 TIMING: 6193000 CPU: 16288.4, 0.00261351/step Wall: 16288.4, 0.00261351/step, 2.76379 hours remaining, 210.757812 MB of memory in use. ENERGY: 6193000 656.4993 1866.7849 1823.8925 116.7045 -212957.1663 18520.2708 0.0000 0.0000 34555.5327 -155417.4816 299.1499 -189973.0142 -155325.8463 300.1604 234.2910 270.6815 562185.9599 -6.3380 -6.2761 PRESSURE: 6194000 -90.3116 65.2909 129.338 65.2914 155.192 53.1712 129.337 53.1704 27.3555 GPRESSURE: 6194000 -99.9661 79.7085 101.003 86.1869 185.394 45.6356 115.955 -5.73844 110.85 PRESSAVG: 6194000 21.6193 -26.9279 30.0457 -26.9279 -10.3008 29.8607 30.0457 29.8607 -15.2421 GPRESSAVG: 6194000 21.5446 -27.1128 29.7034 -27.0818 -10.422 29.7904 30.3285 30.0777 -15.2049 TIMING: 6194000 CPU: 16291, 0.0025964/step Wall: 16291, 0.0025964/step, 2.74497 hours remaining, 210.960938 MB of memory in use. ENERGY: 6194000 618.5086 1921.3802 1804.8758 106.2878 -212373.3303 18053.9218 0.0000 0.0000 34934.0368 -154934.3194 302.4266 -189868.3561 -154843.7049 299.9580 30.7453 65.4259 563329.1526 -1.3079 -1.3608 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6195000 WRITING COORDINATES TO RESTART FILE AT STEP 6195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6195000 51.7249 -161.268 51.6668 -161.268 -102.736 16.2845 51.6661 16.2822 -63.424 GPRESSURE: 6195000 69.549 -124.039 46.0414 -197.726 -103.987 -76.4559 86.3319 71.007 3.68395 PRESSAVG: 6195000 34.1471 -18.3028 2.26361 -18.3029 -11.5447 1.6852 2.26359 1.68517 -14.7606 GPRESSAVG: 6195000 33.9363 -18.2434 2.43133 -18.1645 -11.2255 1.83635 1.84457 1.34349 -14.8608 TIMING: 6195000 CPU: 16293.6, 0.00263233/step Wall: 16293.6, 0.00263233/step, 2.78222 hours remaining, 211.015625 MB of memory in use. ENERGY: 6195000 645.8271 1866.7162 1838.8568 104.4886 -212618.9728 18093.9182 0.0000 0.0000 34725.6759 -155343.4900 300.6228 -190069.1658 -155245.9150 300.4780 -38.1450 -10.2514 562282.7902 2.6139 2.6167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6195000 PRESSURE: 6196000 -332.924 -0.0910374 -4.97889 -0.0906361 90.4896 44.2565 -4.97784 44.2565 -90.026 GPRESSURE: 6196000 -249.106 -97.3961 -45.7169 70.1689 106.501 -30.3673 -1.5941 82.9119 -80.5931 PRESSAVG: 6196000 -20.1208 -0.011902 -11.1959 -0.011881 13.5237 -18.0004 -11.1959 -18.0004 -12.1744 GPRESSAVG: 6196000 -20.2805 0.276639 -11.2806 0.309118 13.4285 -18.3045 -11.0026 -18.2212 -11.8039 TIMING: 6196000 CPU: 16296.2, 0.00259982/step Wall: 16296.2, 0.00259982/step, 2.74714 hours remaining, 211.015625 MB of memory in use. ENERGY: 6196000 650.2201 1869.5090 1851.5494 108.6767 -212297.9378 17844.9031 0.0000 0.0000 34663.9682 -155309.1114 300.0886 -189973.0796 -155210.1165 300.9894 -110.8201 -74.3993 563298.2618 -6.2572 -6.2186 LDB: ============= START OF LOAD BALANCING ============== 16300.4 LDB: ============== END OF LOAD BALANCING =============== 16300.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16300.4 LDB: ============= START OF LOAD BALANCING ============== 16300.6 LDB: Largest compute 5797 load 0.025112 is 20.9% of average load 0.120374 LDB: Average compute 0.001368 is 1.1% of average load 0.120374 LDB: TIME 16300.6 LOAD: AVG 0.120374 MAX 0.168869 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 16300.6 LOAD: AVG 0.120374 MAX 0.168869 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: TIME 16300.6 LOAD: AVG 0.120374 MAX 0.168869 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16300.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16300.6 PRESSURE: 6197000 -81.9519 106.625 -55.2017 106.624 -154.66 21.0959 -55.2024 21.0982 -12.4062 GPRESSURE: 6197000 -52.1027 96.094 -183.944 218.152 -143.494 125.146 -30.7802 -102.395 46.8492 PRESSAVG: 6197000 -8.63114 -8.44179 -10.7919 -8.44184 21.4417 -2.79412 -10.7919 -2.79414 -9.14899 GPRESSAVG: 6197000 -8.12936 -8.73167 -10.7673 -8.21512 20.9994 -2.47341 -10.5498 -2.58318 -9.21448 TIMING: 6197000 CPU: 16298.8, 0.00262459/step Wall: 16298.8, 0.00262459/step, 2.77259 hours remaining, 211.257812 MB of memory in use. ENERGY: 6197000 661.6766 1873.0081 1874.3218 114.9030 -212591.9518 18127.7008 0.0000 0.0000 34262.2235 -155678.1182 296.6107 -189940.3417 -155580.4828 300.0954 -83.0060 -49.5825 563524.0609 1.2205 1.2185 PRESSURE: 6198000 -254.886 123.55 -141.01 123.55 146.564 -337.012 -141.01 -337.012 112.288 GPRESSURE: 6198000 -177.983 174.79 -162.956 -13.2053 142.81 -322.204 -123.217 -323.103 146.603 PRESSAVG: 6198000 -0.471108 -3.3088 -7.76679 -3.3088 -9.35179 -33.1181 -7.76679 -33.1181 3.62996 GPRESSAVG: 6198000 -1.00366 -3.12353 -7.21065 -3.46176 -9.03579 -33.5132 -8.16329 -32.7463 3.551 TIMING: 6198000 CPU: 16301.4, 0.00260166/step Wall: 16301.4, 0.00260166/step, 2.74764 hours remaining, 211.460938 MB of memory in use. ENERGY: 6198000 656.4364 1867.2489 1830.2178 113.6398 -212860.2358 18152.6535 0.0000 0.0000 34469.4218 -155770.6175 298.4044 -190240.0393 -155674.1009 299.0624 1.3221 37.1435 561430.0296 -2.0643 -2.1628 PRESSURE: 6199000 33.2157 -120.804 -76.2796 -120.804 -77.7516 23.4359 -76.2802 23.4351 -304.149 GPRESSURE: 6199000 30.2697 -134.986 -28.7926 -31.7275 -41.584 18.3083 -109.519 18.8166 -246.319 PRESSAVG: 6199000 11.9648 29.9935 -12.9612 29.9935 1.67975 -45.1918 -12.9612 -45.1918 -4.62762 GPRESSAVG: 6199000 11.8458 29.6886 -13.0491 30.072 1.76055 -44.8808 -12.6407 -45.0871 -4.92866 TIMING: 6199000 CPU: 16304, 0.00260563/step Wall: 16304, 0.00260563/step, 2.75111 hours remaining, 211.460938 MB of memory in use. ENERGY: 6199000 629.9950 1898.0273 1827.4348 108.9239 -212426.8483 17869.5781 0.0000 0.0000 34344.9215 -155747.9676 297.3266 -190092.8891 -155657.0404 298.8814 -116.2283 -85.8777 562998.8384 3.0056 2.8926 PRESSURE: 6200000 -94.9527 136.843 35.5104 136.843 -71.3968 -49.5188 35.5108 -49.5192 -25.3301 GPRESSURE: 6200000 -73.8769 90.8373 43.5309 116.651 6.72114 -65.4473 77.0422 -54.8499 -32.5269 PRESSAVG: 6200000 9.62345 -21.5604 -10.6185 -21.5603 -9.0978 -12.9864 -10.6185 -12.9864 -5.18584 GPRESSAVG: 6200000 9.65835 -21.1694 -10.7973 -22.1068 -9.06741 -12.8699 -10.4324 -12.896 -5.29194 TIMING: 6200000 CPU: 16306.6, 0.00260575/step Wall: 16306.6, 0.00260575/step, 2.75051 hours remaining, 211.460938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6200000 645.5413 1922.0759 1820.4668 95.4557 -212437.5618 17964.7045 0.0000 0.0000 34512.8101 -155476.5075 298.7800 -189989.3176 -155378.5483 299.6481 -63.8932 -33.2275 562881.3593 -1.5534 -1.5670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6200000 WRITING COORDINATES TO RESTART FILE AT STEP 6200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16310.8 LDB: ============== END OF LOAD BALANCING =============== 16310.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16310.8 LDB: ============= START OF LOAD BALANCING ============== 16311.1 LDB: Largest compute 5797 load 0.025114 is 20.9% of average load 0.120243 LDB: Average compute 0.001376 is 1.1% of average load 0.120243 LDB: TIME 16311.1 LOAD: AVG 0.120243 MAX 0.168065 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 16311.1 LOAD: AVG 0.120243 MAX 0.168065 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 16311.1 LOAD: AVG 0.120243 MAX 0.168065 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 16311.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16311.1 PRESSURE: 6201000 183.431 -88.2411 2.78003 -88.2406 412.852 -12.4945 2.77962 -12.4938 296.142 GPRESSURE: 6201000 189.91 -101.789 11.1013 -29.1878 415.824 26.0428 28.5306 36.976 388.105 PRESSAVG: 6201000 6.57114 -28.8676 14.2818 -28.8676 2.27291 -22.6255 14.2818 -22.6255 -23.0443 GPRESSAVG: 6201000 6.53363 -28.9173 14.2486 -28.6174 2.17043 -22.9113 13.869 -22.9474 -22.9634 TIMING: 6201000 CPU: 16309.3, 0.00263973/step Wall: 16309.3, 0.00263973/step, 2.78565 hours remaining, 212.101562 MB of memory in use. ENERGY: 6201000 608.4089 1948.7553 1852.0705 99.6193 -213340.0653 18619.1382 0.0000 0.0000 34627.3773 -155584.6958 299.7719 -190212.0731 -155489.6788 300.2649 297.4748 331.2793 561919.8694 -4.7334 -4.7531 PRESSURE: 6202000 -1.09374 -177.853 -87.0782 -177.853 -80.1582 -204.265 -87.0774 -204.265 97.1696 GPRESSURE: 6202000 60.3571 -159.671 -121.583 -223.939 -83.5969 -160.472 5.49898 -162.566 129.045 PRESSAVG: 6202000 36.7803 -9.74545 10.1565 -9.74544 -13.3565 6.78881 10.1565 6.78878 -59.5408 GPRESSAVG: 6202000 36.7681 -9.66697 10.52 -9.1805 -13.4665 6.74816 10.0122 6.93785 -59.3783 TIMING: 6202000 CPU: 16311.9, 0.00260818/step Wall: 16311.9, 0.00260818/step, 2.75163 hours remaining, 212.558594 MB of memory in use. ENERGY: 6202000 652.6462 1951.4302 1823.5838 106.2093 -212713.9117 18116.0202 0.0000 0.0000 34611.4756 -155452.5463 299.6342 -190064.0219 -155365.5408 300.2474 5.3059 35.2683 561678.8395 -12.0390 -12.0256 PRESSURE: 6203000 51.1906 -57.0647 62.5796 -57.0655 -13.4767 162.398 62.5799 162.397 -47.6632 GPRESSURE: 6203000 31.346 -85.5418 88.0585 -7.6756 87.4655 36.8036 17.3315 159.582 -38.6134 PRESSAVG: 6203000 5.67339 -13.3257 11.5033 -13.3257 -27.2535 -12.7281 11.5033 -12.7281 -2.07909 GPRESSAVG: 6203000 5.52175 -13.5947 11.3988 -13.5821 -27.0283 -13.1813 12.197 -12.5117 -2.27998 TIMING: 6203000 CPU: 16314.5, 0.00261007/step Wall: 16314.5, 0.00261007/step, 2.7529 hours remaining, 212.558594 MB of memory in use. ENERGY: 6203000 628.8880 1895.1119 1834.3161 105.2364 -212860.5200 18199.9993 0.0000 0.0000 34743.1226 -155453.8458 300.7739 -190196.9684 -155359.6729 300.2867 -3.3164 26.7327 562296.5317 -7.8864 -7.9288 PRESSURE: 6204000 48.4336 -7.26679 163.65 -7.26657 -290.89 80.6064 163.65 80.6067 -26.3514 GPRESSURE: 6204000 119.793 80.583 193.413 -97.0185 -259.959 69.048 112.471 52.6882 -33.7314 PRESSAVG: 6204000 -1.08912 -8.89837 25.3361 -8.89838 -24.3414 -10.3443 25.3361 -10.3443 10.9206 GPRESSAVG: 6204000 -0.967857 -8.3201 25.1813 -8.85987 -24.7487 -9.8815 24.8248 -10.8891 10.9304 TIMING: 6204000 CPU: 16317.1, 0.00261587/step Wall: 16317.1, 0.00261587/step, 2.75829 hours remaining, 212.558594 MB of memory in use. ENERGY: 6204000 665.6056 1895.0121 1854.1429 100.6964 -212588.6501 18001.3802 0.0000 0.0000 34725.8693 -155345.9436 300.6245 -190071.8130 -155246.5843 299.9428 -89.6026 -57.9658 562762.2110 -4.8367 -4.9287 LDB: ============= START OF LOAD BALANCING ============== 16321.3 LDB: ============== END OF LOAD BALANCING =============== 16321.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16321.3 LDB: ============= START OF LOAD BALANCING ============== 16321.5 LDB: Largest compute 5798 load 0.025159 is 20.9% of average load 0.120234 LDB: Average compute 0.001377 is 1.1% of average load 0.120234 LDB: TIME 16321.5 LOAD: AVG 0.120234 MAX 0.168174 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 16321.5 LOAD: AVG 0.120234 MAX 0.168174 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: TIME 16321.5 LOAD: AVG 0.120234 MAX 0.168174 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: ============== END OF LOAD BALANCING =============== 16321.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16321.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6205000 WRITING COORDINATES TO RESTART FILE AT STEP 6205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6205000 3.79853 75.6329 217.427 75.6327 82.9351 208.172 217.428 208.171 -33.5886 GPRESSURE: 6205000 -3.63909 89.8881 271.251 59.2923 120.184 164.583 177.771 255.507 29.484 PRESSAVG: 6205000 5.75732 19.5268 23.0351 19.5268 8.81034 23.8228 23.0351 23.8227 2.64734 GPRESSAVG: 6205000 5.53459 18.9329 23.0368 19.4873 9.00388 23.6801 23.2725 23.6172 2.56616 TIMING: 6205000 CPU: 16319.8, 0.00269633/step Wall: 16319.8, 0.00269633/step, 2.84238 hours remaining, 211.386719 MB of memory in use. ENERGY: 6205000 664.8043 1869.1964 1867.8085 116.5834 -213182.4646 18295.0051 0.0000 0.0000 34500.9698 -155868.0970 298.6775 -190369.0668 -155783.7856 300.0452 17.7150 48.6762 561004.3435 5.7383 5.7015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6205000 PRESSURE: 6206000 -195.149 120.223 77.0271 120.223 -183.97 -92.0667 77.0272 -92.0669 139.301 GPRESSURE: 6206000 -91.8884 187.411 30.8613 150.873 -238.224 -33.0642 56.505 -202.822 178.655 PRESSAVG: 6206000 47.2957 -29.3032 17.7871 -29.3032 -62.0365 -21.1201 17.7871 -21.1201 31.9155 GPRESSAVG: 6206000 47.2187 -28.8628 18.0888 -29.3148 -61.7625 -20.8022 17.4853 -21.6571 31.6978 TIMING: 6206000 CPU: 16322.4, 0.00261321/step Wall: 16322.4, 0.00261321/step, 2.75403 hours remaining, 211.386719 MB of memory in use. ENERGY: 6206000 626.0591 1852.2875 1847.9188 106.6408 -213148.8670 18211.7772 0.0000 0.0000 34528.2859 -155975.8977 298.9140 -190504.1836 -155878.1355 298.9661 -79.9392 -50.4856 562957.3112 5.7249 5.7180 PRESSURE: 6207000 -59.8056 51.4173 79.2862 51.4154 -191.351 80.3399 79.2854 80.3399 -73.6436 GPRESSURE: 6207000 -31.5652 -3.05465 117.25 20.0524 -182.57 149.429 79.2761 -51.3279 -6.80917 PRESSAVG: 6207000 19.3967 19.56 2.24493 19.56 -23.9372 8.98416 2.24494 8.98414 7.50347 GPRESSAVG: 6207000 19.3544 19.3895 1.92162 19.348 -24.0118 8.44355 2.53037 9.62415 7.7058 TIMING: 6207000 CPU: 16325, 0.00261645/step Wall: 16325, 0.00261645/step, 2.75672 hours remaining, 211.386719 MB of memory in use. ENERGY: 6207000 629.4461 1870.3853 1844.3729 86.5669 -212945.5518 17923.4668 0.0000 0.0000 34750.6036 -155840.7101 300.8386 -190591.3137 -155751.8381 298.8858 -108.2666 -73.6481 560781.5042 0.9877 1.0161 PRESSURE: 6208000 -206.484 -100.422 -33.7251 -100.422 -111.76 66.5469 -33.7234 66.5484 -115.894 GPRESSURE: 6208000 -210.443 -58.8417 -59.8965 -141.925 -73.3437 75.4475 -72.9487 98.4305 -51.986 PRESSAVG: 6208000 7.12054 0.539009 17.6864 0.538959 -29.3802 7.17992 17.6864 7.17988 27.3923 GPRESSAVG: 6208000 6.96624 0.545108 17.62 0.471414 -29.2715 7.15917 17.6335 7.36152 27.5158 TIMING: 6208000 CPU: 16327.7, 0.00260558/step Wall: 16327.7, 0.00260558/step, 2.74455 hours remaining, 211.386719 MB of memory in use. ENERGY: 6208000 658.0926 1882.8270 1834.8725 94.8880 -212787.5168 17945.9890 0.0000 0.0000 34660.2638 -155710.5839 300.0566 -190370.8476 -155615.1338 299.1786 -144.7127 -111.9242 560599.7657 1.7109 1.7368 LDB: ============= START OF LOAD BALANCING ============== 16331.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16331.8 LDB: =============== DONE WITH MIGRATION ================ 16331.8 LDB: ============= START OF LOAD BALANCING ============== 16332.1 LDB: Largest compute 5797 load 0.025060 is 20.8% of average load 0.120307 LDB: Average compute 0.001379 is 1.1% of average load 0.120307 LDB: TIME 16332.1 LOAD: AVG 0.120307 MAX 0.169818 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.16 MB LDB: TIME 16332.1 LOAD: AVG 0.120307 MAX 0.169818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: TIME 16332.1 LOAD: AVG 0.120307 MAX 0.169818 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: ============== END OF LOAD BALANCING =============== 16332.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16332.1 PRESSURE: 6209000 68.4096 32.8391 -18.2123 32.8387 19.9427 -91.1549 -18.2127 -91.156 -65.2058 GPRESSURE: 6209000 79.7364 38.1163 -11.3244 59.954 108.134 -46.9328 -75.0356 -57.4404 -63.0572 PRESSAVG: 6209000 38.6719 6.42967 9.78915 6.42966 -7.07978 23.2124 9.78913 23.2124 -32.4031 GPRESSAVG: 6209000 38.792 6.75717 10.4292 6.86424 -7.4422 23.2406 9.46285 22.9933 -32.2268 TIMING: 6209000 CPU: 16330.3, 0.00262298/step Wall: 16330.3, 0.00262298/step, 2.76214 hours remaining, 211.257812 MB of memory in use. ENERGY: 6209000 603.6297 1854.4962 1856.5365 106.7540 -212740.5087 18047.0594 0.0000 0.0000 34662.0241 -155610.0088 300.0718 -190272.0329 -155516.7939 299.5301 7.7155 41.6045 562700.1301 -0.2703 -0.2923 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6210000 WRITING COORDINATES TO RESTART FILE AT STEP 6210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6210000 62.5089 128.691 151.181 128.69 -102.276 108.864 151.178 108.863 40.2931 GPRESSURE: 6210000 122.949 186.324 141.949 62.9567 -49.7095 69.9113 111.41 72.0493 23.7772 PRESSAVG: 6210000 15.7061 -2.22117 -7.38847 -2.22117 9.42345 -12.126 -7.38848 -12.1261 -17.5349 GPRESSAVG: 6210000 15.9927 -2.45719 -7.6197 -2.47084 9.51596 -11.8721 -7.34196 -12.4698 -17.6686 TIMING: 6210000 CPU: 16332.9, 0.00263825/step Wall: 16332.9, 0.00263825/step, 2.7775 hours remaining, 211.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6210000 651.6468 1891.2846 1860.0615 111.5135 -212773.6571 18054.8935 0.0000 0.0000 34481.4463 -155722.8108 298.5085 -190204.2571 -155627.3407 299.7052 0.1754 32.3390 560883.5687 2.5315 2.6134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6210000 WRITING VELOCITIES TO RESTART FILE AT STEP 6210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6211000 -136.499 -34.7683 -109.231 -34.7695 -223.316 -3.30129 -109.231 -3.30258 -133.39 GPRESSURE: 6211000 -111 -89.1788 6.4146 -7.01312 -198.918 -16.4945 -80.0386 90.4013 -88.7882 PRESSAVG: 6211000 -8.87976 19.727 -9.24929 19.727 3.12587 -5.73739 -9.24927 -5.7374 5.04329 GPRESSAVG: 6211000 -8.81975 19.6892 -9.38494 19.7109 3.03573 -5.70109 -9.20781 -5.80657 5.15595 TIMING: 6211000 CPU: 16335.5, 0.00261428/step Wall: 16335.5, 0.00261428/step, 2.75153 hours remaining, 211.257812 MB of memory in use. ENERGY: 6211000 662.9259 1982.3382 1842.2102 95.8237 -212668.8225 18023.1474 0.0000 0.0000 34458.1615 -155604.2156 298.3070 -190062.3771 -155512.2438 299.5178 -164.4013 -132.9021 562846.5281 -0.2369 -0.2094 PRESSURE: 6212000 -189.699 -74.3412 -135.185 -74.3413 -208.058 181.556 -135.184 181.557 -241.546 GPRESSURE: 6212000 -92.1528 -136.992 -174.632 -85.0587 -206.614 134.904 -64.9709 256.388 -250.657 PRESSAVG: 6212000 -28.4661 3.26248 -3.88768 3.26251 -16.4732 20.1618 -3.88767 20.1618 49.2205 GPRESSAVG: 6212000 -28.2436 3.02028 -3.33083 3.08057 -16.2511 20.0257 -4.23125 20.2061 49.0711 TIMING: 6212000 CPU: 16338.1, 0.00260566/step Wall: 16338.1, 0.00260566/step, 2.74173 hours remaining, 211.257812 MB of memory in use. ENERGY: 6212000 656.4741 1974.5751 1827.3547 120.6334 -212837.3033 17957.2166 0.0000 0.0000 34505.0458 -155796.0036 298.7128 -190301.0495 -155702.0428 299.3649 -213.1010 -183.1413 562408.2996 1.4271 1.5255 LDB: ============= START OF LOAD BALANCING ============== 16342.3 LDB: ============== END OF LOAD BALANCING =============== 16342.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16342.3 LDB: ============= START OF LOAD BALANCING ============== 16342.5 LDB: Largest compute 5797 load 0.025017 is 20.8% of average load 0.120239 LDB: Average compute 0.001375 is 1.1% of average load 0.120239 LDB: TIME 16342.6 LOAD: AVG 0.120239 MAX 0.171492 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 16342.6 LOAD: AVG 0.120239 MAX 0.171492 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 16342.6 LOAD: AVG 0.120239 MAX 0.171492 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: ============== END OF LOAD BALANCING =============== 16342.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16342.6 PRESSURE: 6213000 375.315 -20.7475 12.2552 -20.7478 313.595 -97.148 12.2563 -97.1477 240.553 GPRESSURE: 6213000 429.623 8.94246 6.63094 -75.836 273.246 -27.2641 -85.927 -197.768 325.639 PRESSAVG: 6213000 0.00969072 -0.310205 12.9454 -0.310166 -10.922 -4.98138 12.9454 -4.98142 7.42555 GPRESSAVG: 6213000 -0.0278058 -0.196116 12.4431 -0.451626 -11.2888 -4.60235 13.1311 -4.82024 7.8703 TIMING: 6213000 CPU: 16340.8, 0.0026368/step Wall: 16340.8, 0.0026368/step, 2.77377 hours remaining, 212.800781 MB of memory in use. ENERGY: 6213000 624.9064 1856.9834 1851.3107 95.8470 -213477.1979 18574.8585 0.0000 0.0000 34425.4286 -156047.8634 298.0236 -190473.2920 -155961.1462 298.4235 309.8212 342.8359 560134.4343 -1.1623 -1.1488 PRESSURE: 6214000 -58.4245 -7.66455 24.7941 -7.66481 215.7 42.9953 24.7939 42.9951 -286.638 GPRESSURE: 6214000 -84.2117 -51.3393 76.3205 -13.7972 274.987 30.0216 113.942 10.8313 -218.954 PRESSAVG: 6214000 1.55774 -7.14411 15.1778 -7.14411 -4.81346 -4.93418 15.1778 -4.93423 5.43774 GPRESSAVG: 6214000 1.54276 -7.25223 14.9861 -7.09964 -4.45815 -5.81921 15.3645 -4.59086 4.93561 TIMING: 6214000 CPU: 16343.4, 0.00260875/step Wall: 16343.4, 0.00260875/step, 2.74354 hours remaining, 212.871094 MB of memory in use. ENERGY: 6214000 651.1269 1906.8683 1863.0588 110.7354 -213263.1026 18091.1967 0.0000 0.0000 34409.2264 -156230.8899 297.8833 -190640.1164 -156143.2117 297.6233 -43.1210 -9.3929 560442.1395 0.7273 0.6734 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6215000 WRITING COORDINATES TO RESTART FILE AT STEP 6215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6215000 102.253 11.9949 104.996 11.9944 -119.649 -43.1125 104.996 -43.1124 -159.539 GPRESSURE: 6215000 106.969 42.3558 143.387 28.3563 -47.3704 -14.1383 23.7477 -38.9992 -127.507 PRESSAVG: 6215000 -8.37284 11.9598 4.30424 11.9597 20.5192 -10.9495 4.30428 -10.9494 -6.30628 GPRESSAVG: 6215000 -8.23599 11.8515 4.41836 12.3174 20.4027 -9.97634 4.51438 -11.0425 -6.4478 TIMING: 6215000 CPU: 16346, 0.00262079/step Wall: 16346, 0.00262079/step, 2.75547 hours remaining, 212.996094 MB of memory in use. ENERGY: 6215000 671.7767 1848.0619 1852.0977 100.6902 -213043.3120 18135.1636 0.0000 0.0000 34486.1959 -155949.3260 298.5496 -190435.5219 -155851.1853 297.9562 -58.9781 -22.6363 560972.4982 1.9467 1.9063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6215000 PRESSURE: 6216000 -228.311 167.786 114.824 167.785 -41.0459 6.97304 114.824 6.97323 108.152 GPRESSURE: 6216000 -185.524 188.933 132.835 139.39 36.8076 54.2791 20.6312 22.0429 83.9198 PRESSAVG: 6216000 22.0112 -6.2223 16.3618 -6.22229 6.41333 20.68 16.3618 20.68 -29.5975 GPRESSAVG: 6216000 22.0306 -5.93474 16.3296 -6.14698 6.33142 20.3943 16.4878 20.7219 -29.5669 TIMING: 6216000 CPU: 16348.6, 0.00260865/step Wall: 16348.6, 0.00260865/step, 2.74198 hours remaining, 212.996094 MB of memory in use. ENERGY: 6216000 648.2700 1859.2870 1821.3916 121.5798 -213169.5418 18076.0831 0.0000 0.0000 34503.5580 -156139.3722 298.7000 -190642.9302 -156045.9355 297.8300 -53.7350 -21.5987 562556.7322 -0.3910 -0.4016 LDB: ============= START OF LOAD BALANCING ============== 16352.8 LDB: ============== END OF LOAD BALANCING =============== 16352.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16352.8 LDB: ============= START OF LOAD BALANCING ============== 16353 LDB: Largest compute 5798 load 0.024827 is 20.6% of average load 0.120259 LDB: Average compute 0.001370 is 1.1% of average load 0.120259 LDB: TIME 16353 LOAD: AVG 0.120259 MAX 0.169095 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.371 MB LDB: TIME 16353 LOAD: AVG 0.120259 MAX 0.169095 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 16353 LOAD: AVG 0.120259 MAX 0.169095 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 16353 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16353 PRESSURE: 6217000 273.325 50.3355 -105.791 50.3341 -32.7033 -61.0911 -105.791 -61.0893 118.932 GPRESSURE: 6217000 248.858 3.12926 -197.914 77.7912 -10.8697 -2.30387 -70.2378 -40.3994 219.04 PRESSAVG: 6217000 -25.5553 5.10061 14.7135 5.10057 32.5784 1.48767 14.7135 1.4877 -16.6457 GPRESSAVG: 6217000 -25.7073 4.76299 14.6166 5.40547 32.5586 1.48637 15.3001 1.51194 -16.5625 TIMING: 6217000 CPU: 16351.2, 0.00261927/step Wall: 16351.2, 0.00261927/step, 2.75241 hours remaining, 210.605469 MB of memory in use. ENERGY: 6217000 639.4305 1918.9562 1830.4678 107.3766 -213440.7940 18352.2547 0.0000 0.0000 34247.5042 -156344.8039 296.4833 -190592.3081 -156246.1198 297.7779 119.8513 152.3425 560605.5322 -3.2075 -3.2371 PRESSURE: 6218000 126.944 75.793 70.7242 75.7926 230.822 15.4429 70.723 15.4428 68.2104 GPRESSURE: 6218000 123.808 127.067 -19.519 58.0803 252.304 -23.3533 131.631 36.6461 152.201 PRESSAVG: 6218000 -22.4442 21.4591 -12.4213 21.4591 -3.23825 17.7196 -12.4213 17.7196 29.394 GPRESSAVG: 6218000 -22.3378 21.1209 -12.4774 21.5161 -3.27843 17.5013 -13.0383 17.7333 29.4045 TIMING: 6218000 CPU: 16353.8, 0.00260243/step Wall: 16353.8, 0.00260243/step, 2.734 hours remaining, 210.808594 MB of memory in use. ENERGY: 6218000 639.8232 1901.3804 1859.3847 110.4635 -213679.7164 18581.7667 0.0000 0.0000 34539.2895 -156047.6084 299.0093 -190586.8979 -155956.2726 298.0578 141.9921 176.1042 559720.5480 1.2372 1.2628 PRESSURE: 6219000 -130.856 -123.716 42.6802 -123.715 -39.7435 56.1412 42.681 56.1406 -251.085 GPRESSURE: 6219000 -103.321 -119.969 -39.1628 -149.811 -31.5705 78.319 140.303 28.3506 -174.827 PRESSAVG: 6219000 14.2423 17.129 33.8462 17.129 -6.01602 33.7002 33.8462 33.7002 17.1625 GPRESSAVG: 6219000 14.2856 17.3935 33.8935 16.7979 -5.897 33.6932 33.7335 33.9364 16.835 TIMING: 6219000 CPU: 16356.4, 0.00261026/step Wall: 16356.4, 0.00261026/step, 2.7415 hours remaining, 210.808594 MB of memory in use. ENERGY: 6219000 598.5510 1895.6102 1835.5732 102.4417 -213262.7184 18034.0729 0.0000 0.0000 34442.5892 -156353.8803 298.1721 -190796.4695 -156258.4442 298.5574 -140.5613 -103.2392 561845.7422 8.4629 8.4079 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6220000 WRITING COORDINATES TO RESTART FILE AT STEP 6220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6220000 -140.942 -10.5632 -283.984 -10.5632 -6.59587 -68.3351 -283.985 -68.3341 20.4645 GPRESSURE: 6220000 -134.376 -44.7656 -237.259 -24.2232 37.0202 -66.7578 -285.727 -106.901 69.0362 PRESSAVG: 6220000 -5.38948 -55.9001 9.52216 -55.9001 -34.3937 3.12236 9.52213 3.12243 44.2858 GPRESSAVG: 6220000 -5.60846 -56.0554 9.70063 -56.0492 -34.6485 3.20046 9.42371 2.92055 44.4561 TIMING: 6220000 CPU: 16359.1, 0.0026804/step Wall: 16359.1, 0.0026804/step, 2.81442 hours remaining, 210.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6220000 626.9193 1891.1924 1840.4683 100.5179 -212996.3045 18267.4759 0.0000 0.0000 34662.1210 -155607.6097 300.0726 -190269.7308 -155512.7490 298.1845 -42.3577 -9.4399 563003.0116 1.5009 1.3997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6220000 LDB: ============= START OF LOAD BALANCING ============== 16363.3 LDB: ============== END OF LOAD BALANCING =============== 16363.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16363.3 LDB: ============= START OF LOAD BALANCING ============== 16363.5 LDB: Largest compute 5797 load 0.024794 is 20.6% of average load 0.120264 LDB: Average compute 0.001377 is 1.1% of average load 0.120264 LDB: TIME 16363.5 LOAD: AVG 0.120264 MAX 0.17007 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 16363.5 LOAD: AVG 0.120264 MAX 0.17007 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 16363.5 LOAD: AVG 0.120264 MAX 0.17007 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16363.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16363.5 PRESSURE: 6221000 104.768 87.0891 58.3964 87.09 193.602 126.307 58.3966 126.307 10.4968 GPRESSURE: 6221000 98.1328 81.9488 93.3158 88.4532 273.555 73.4731 -16.9633 141.341 35.3586 PRESSAVG: 6221000 -17.6227 -6.32067 -10.1065 -6.32067 4.86469 -12.052 -10.1065 -12.0521 -1.94524 GPRESSAVG: 6221000 -17.9779 -5.97626 -10.2437 -6.76693 5.09481 -12.2471 -9.7529 -11.947 -1.83717 TIMING: 6221000 CPU: 16361.7, 0.0026204/step Wall: 16361.7, 0.00262041/step, 2.7507 hours remaining, 210.613281 MB of memory in use. ENERGY: 6221000 643.8913 1860.9603 1819.8074 105.1870 -212968.1077 18461.1203 0.0000 0.0000 34814.2216 -155262.9197 301.3894 -190077.1413 -155163.0184 300.1990 102.9556 135.6822 563224.6801 -4.9011 -4.9068 PRESSURE: 6222000 158.873 263.618 -192.123 263.618 114.986 85.13 -192.122 85.1306 70.8706 GPRESSURE: 6222000 197.717 212.724 -219.958 338.063 177.887 53.2218 -119.069 -30.579 73.7337 PRESSAVG: 6222000 -38.4783 29.0329 -2.27106 29.0329 -3.40975 0.739723 -2.27105 0.739766 37.836 GPRESSAVG: 6222000 -38.2213 28.6685 -2.48235 29.2395 -3.38639 0.565489 -2.54785 0.933809 37.6284 TIMING: 6222000 CPU: 16364.4, 0.00260819/step Wall: 16364.4, 0.00260819/step, 2.73715 hours remaining, 210.613281 MB of memory in use. ENERGY: 6222000 661.7856 1863.9966 1853.3503 103.8378 -212416.8089 18380.8499 0.0000 0.0000 34450.2572 -155102.7315 298.2385 -189552.9888 -155003.5619 300.2114 114.9098 149.7793 563156.1537 -1.3507 -1.3264 PRESSURE: 6223000 -45.8172 -116.567 -14.0054 -116.565 -80.2601 52.8339 -14.0037 52.8348 -130.632 GPRESSURE: 6223000 -6.20865 -189.68 -88.8214 -17.7535 -73.2143 43.7621 -7.86593 41.2599 -90.9921 PRESSAVG: 6223000 -11.873 11.971 4.29704 11.971 18.9867 -5.99082 4.29704 -5.99076 6.48388 GPRESSAVG: 6223000 -11.9357 11.721 4.0979 12.3328 18.8528 -5.86584 4.71699 -6.10378 6.61806 TIMING: 6223000 CPU: 16367, 0.00260596/step Wall: 16367, 0.00260596/step, 2.73409 hours remaining, 210.613281 MB of memory in use. ENERGY: 6223000 641.4284 1837.2545 1853.7345 121.7384 -212496.0202 18023.1713 0.0000 0.0000 34922.3350 -155096.3579 302.3253 -190018.6930 -155004.3768 300.1837 -85.5698 -56.8050 562447.8772 4.5325 4.5117 PRESSURE: 6224000 106.497 -72.6674 227.341 -72.6676 -122.947 17.9008 227.342 17.9012 3.60526 GPRESSURE: 6224000 135.144 -69.6216 236.836 -13.8739 -50.0682 -4.80332 275.677 102.258 6.8227 PRESSAVG: 6224000 -18.1096 -13.6546 12.8075 -13.6546 4.12513 -12.7108 12.8075 -12.7108 8.86044 GPRESSAVG: 6224000 -18.006 -13.5493 13.2555 -13.7486 4.0366 -12.4038 12.4518 -12.3935 8.7358 TIMING: 6224000 CPU: 16369.6, 0.00260233/step Wall: 16369.6, 0.00260233/step, 2.72956 hours remaining, 210.613281 MB of memory in use. ENERGY: 6224000 670.5519 1885.1757 1847.7717 94.2046 -212569.2697 18197.9440 0.0000 0.0000 34370.2874 -155503.3345 297.5462 -189873.6219 -155404.7231 300.6933 -4.2815 30.6329 563698.1037 -1.7080 -1.7445 LDB: ============= START OF LOAD BALANCING ============== 16373.7 LDB: ============== END OF LOAD BALANCING =============== 16373.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16373.7 LDB: ============= START OF LOAD BALANCING ============== 16374 LDB: Largest compute 5797 load 0.025100 is 20.9% of average load 0.120219 LDB: Average compute 0.001376 is 1.1% of average load 0.120219 LDB: TIME 16374 LOAD: AVG 0.120219 MAX 0.169733 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 16374 LOAD: AVG 0.120219 MAX 0.169733 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 16374 LOAD: AVG 0.120219 MAX 0.169733 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: ============== END OF LOAD BALANCING =============== 16374 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16374 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6225000 WRITING COORDINATES TO RESTART FILE AT STEP 6225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6225000 -38.3312 -7.68011 -69.4714 -7.67945 54.5728 106.466 -69.4713 106.465 -121.707 GPRESSURE: 6225000 -1.34198 -58.7632 -109.703 -4.8148 98.6225 3.93895 -114.516 187.197 -99.8739 PRESSAVG: 6225000 16.7914 13.9698 0.0246093 13.9698 10.9841 18.7795 0.0246092 18.7795 -9.06997 GPRESSAVG: 6225000 16.4926 14.0543 0.00318942 14.001 11.1825 18.2116 -0.436321 19.0273 -8.90556 TIMING: 6225000 CPU: 16372.2, 0.00266225/step Wall: 16372.2, 0.00266225/step, 2.79166 hours remaining, 211.960938 MB of memory in use. ENERGY: 6225000 654.9232 1887.0932 1854.5587 113.7989 -212865.8998 18066.3998 0.0000 0.0000 34578.7812 -155710.3449 299.3512 -190289.1261 -155617.7050 298.9814 -35.1551 -0.8644 560658.7746 6.2352 6.2565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6225000 PRESSURE: 6226000 -425.697 8.33184 -84.7168 8.33186 53.5387 98.8829 -84.7169 98.8825 62.5899 GPRESSURE: 6226000 -363.696 -46.9127 99.3284 26.2585 90.6906 146.689 -94.2299 68.1754 62.1216 PRESSAVG: 6226000 -2.85241 -28.1064 6.95556 -28.1064 16.7931 2.71336 6.9556 2.7134 0.581303 GPRESSAVG: 6226000 -2.69362 -28.3168 6.86372 -28.1796 16.5461 2.81236 7.13052 1.8504 0.616344 TIMING: 6226000 CPU: 16374.8, 0.00260865/step Wall: 16374.8, 0.00260865/step, 2.73473 hours remaining, 211.960938 MB of memory in use. ENERGY: 6226000 630.8617 1885.0139 1825.9183 104.4111 -213047.4969 18272.6483 0.0000 0.0000 34604.7891 -155723.8545 299.5763 -190328.6436 -155628.7029 299.1798 -103.1896 -70.2945 562875.3723 4.8406 4.8229 PRESSURE: 6227000 -67.6453 15.6858 113.189 15.6867 106.434 230.873 113.188 230.874 -10.0468 GPRESSURE: 6227000 -4.94511 71.2013 92.5964 67.1836 106.105 187.044 137.833 249.453 30.9166 PRESSAVG: 6227000 7.82162 16.6293 3.71412 16.6293 -29.8591 -24.4356 3.71415 -24.4355 40.0138 GPRESSAVG: 6227000 7.57408 16.9825 3.39774 16.2567 -29.5392 -24.767 4.06856 -24.0322 39.8781 TIMING: 6227000 CPU: 16377.4, 0.00260913/step Wall: 16377.4, 0.00260913/step, 2.73451 hours remaining, 211.960938 MB of memory in use. ENERGY: 6227000 650.5989 1898.3873 1853.7425 113.7999 -212916.0108 18185.0286 0.0000 0.0000 34509.8092 -155704.6445 298.7541 -190214.4536 -155616.0030 299.0453 9.5806 44.0256 561728.3458 5.9921 5.9710 PRESSURE: 6228000 -104.334 -3.73103 -2.41438 -3.73153 13.572 31.4121 -2.41349 31.4142 110.018 GPRESSURE: 6228000 -81.1192 -53.4295 81.0154 41.9449 70.98 23.3446 -34.9949 16.9917 132.865 PRESSAVG: 6228000 -2.24424 -3.05718 -17.0344 -3.05718 12.5547 9.07189 -17.0344 9.07187 -16.2503 GPRESSAVG: 6228000 -2.23041 -3.89145 -17.0213 -2.39627 12.4964 9.04993 -17.318 9.29234 -16.1193 TIMING: 6228000 CPU: 16380, 0.00260394/step Wall: 16380, 0.00260394/step, 2.72836 hours remaining, 211.960938 MB of memory in use. ENERGY: 6228000 611.0061 1826.2889 1860.4754 103.5286 -213029.8235 18167.8399 0.0000 0.0000 34562.7459 -155897.9388 299.2123 -190460.6847 -155795.5095 299.3470 6.4187 40.9086 562706.8860 -1.9799 -1.9511 LDB: ============= START OF LOAD BALANCING ============== 16384.2 LDB: ============== END OF LOAD BALANCING =============== 16384.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16384.2 LDB: ============= START OF LOAD BALANCING ============== 16384.5 LDB: Largest compute 5798 load 0.025420 is 21.1% of average load 0.120232 LDB: Average compute 0.001379 is 1.1% of average load 0.120232 LDB: TIME 16384.5 LOAD: AVG 0.120232 MAX 0.171646 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 16384.5 LOAD: AVG 0.120232 MAX 0.171646 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: TIME 16384.5 LOAD: AVG 0.120232 MAX 0.171646 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16384.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16384.5 PRESSURE: 6229000 36.2302 45.5722 -79.5135 45.5713 -21.8972 131.275 -79.5132 131.275 -251.106 GPRESSURE: 6229000 58.6544 66.7305 -34.8551 27.9882 -4.42383 -17.7624 -126.637 129.796 -183.082 PRESSAVG: 6229000 11.5591 -0.726752 -15.7065 -0.726748 -8.20499 -8.96214 -15.7065 -8.96213 13.8791 GPRESSAVG: 6229000 11.8579 -0.21941 -15.3402 -1.09753 -8.2641 -8.92125 -15.2683 -8.75098 13.7521 TIMING: 6229000 CPU: 16382.7, 0.00261853/step Wall: 16382.7, 0.00261853/step, 2.74291 hours remaining, 212.039062 MB of memory in use. ENERGY: 6229000 637.1117 1895.1805 1853.6544 114.1435 -212776.3086 17965.9547 0.0000 0.0000 34593.6360 -155716.6280 299.4798 -190310.2639 -155617.1569 299.2933 -78.9243 -42.9506 562433.3254 5.7444 5.7820 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6230000 WRITING COORDINATES TO RESTART FILE AT STEP 6230000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6230000 140.599 -64.5675 80.7306 -64.5677 12.2361 85.5191 80.7313 85.5178 46.3239 GPRESSURE: 6230000 203.87 -103.685 78.0422 -82.4777 74.4451 120.144 2.71642 57.976 18.0061 PRESSAVG: 6230000 -4.58198 -3.24543 -0.461115 -3.24541 10.7247 15.2108 -0.461079 15.2108 -18.296 GPRESSAVG: 6230000 -4.65632 -2.9435 -0.442845 -3.29134 11.1335 15.5738 -0.503912 15.0243 -18.3922 TIMING: 6230000 CPU: 16385.3, 0.00261887/step Wall: 16385.3, 0.00261887/step, 2.74254 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6230000 636.9907 1893.9879 1888.2018 110.8704 -213626.2394 18348.0373 0.0000 0.0000 34734.9983 -156013.1529 300.7035 -190748.1513 -155914.2652 299.1984 66.3863 98.7737 559954.2366 -4.0511 -3.9717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6230000 WRITING VELOCITIES TO RESTART FILE AT STEP 6230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6231000 -72.2207 28.4089 89.2153 28.4079 -56.9426 -70.4458 89.2157 -70.4451 -61.3268 GPRESSURE: 6231000 -14.0388 3.53722 51.0512 62.558 -64.7612 -47.5172 48.1013 -129.845 -4.4236 PRESSAVG: 6231000 -17.4633 13.9898 -15.8456 13.9898 -3.66121 23.2908 -15.8456 23.2908 19.2024 GPRESSAVG: 6231000 -17.8384 13.9374 -16.2458 13.9594 -3.87415 23.3817 -15.4524 22.983 19.4839 TIMING: 6231000 CPU: 16387.9, 0.00261553/step Wall: 16387.9, 0.00261553/step, 2.73832 hours remaining, 212.039062 MB of memory in use. ENERGY: 6231000 613.1261 1875.0690 1850.6324 107.1657 -212851.3290 18049.1293 0.0000 0.0000 34748.1861 -155608.0205 300.8177 -190356.2065 -155514.7417 298.7084 -63.4967 -27.7412 561229.6845 -0.6407 -0.7429 PRESSURE: 6232000 18.4254 26.8491 -37.9098 26.8504 -172.151 148.69 -37.9112 148.69 129.7 GPRESSURE: 6232000 58.5853 4.52344 -41.5968 87.2789 -152.543 177.995 -59.1177 146.369 176.085 PRESSAVG: 6232000 25.9337 13.127 -38.6477 13.127 -21.3604 24.3544 -38.6477 24.3544 1.91968 GPRESSAVG: 6232000 26.0694 13.3281 -38.2945 13.5084 -21.2583 24.3231 -39.017 24.7859 1.52111 TIMING: 6232000 CPU: 16390.5, 0.00261349/step Wall: 16390.5, 0.00261349/step, 2.73545 hours remaining, 212.039062 MB of memory in use. ENERGY: 6232000 639.2399 1883.6858 1864.1526 109.2072 -212810.0672 18154.7760 0.0000 0.0000 34638.9969 -155520.0088 299.8725 -190159.0057 -155420.8626 299.4128 -8.0086 27.3758 561307.1580 2.1643 2.1107 LDB: ============= START OF LOAD BALANCING ============== 16394.7 LDB: ============== END OF LOAD BALANCING =============== 16394.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16394.7 LDB: ============= START OF LOAD BALANCING ============== 16394.9 LDB: Largest compute 5798 load 0.025525 is 21.2% of average load 0.120295 LDB: Average compute 0.001373 is 1.1% of average load 0.120295 LDB: TIME 16394.9 LOAD: AVG 0.120295 MAX 0.171114 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 16394.9 LOAD: AVG 0.120295 MAX 0.171114 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 16394.9 LOAD: AVG 0.120295 MAX 0.171114 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: ============== END OF LOAD BALANCING =============== 16394.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16394.9 PRESSURE: 6233000 -37.8717 104.455 -53.8026 104.456 -60.1843 -46.9892 -53.8027 -46.9897 97.9242 GPRESSURE: 6233000 -5.62192 182.329 -86.2784 60.5634 -35.1097 -36.1851 -42.9124 -90.1714 136.722 PRESSAVG: 6233000 -0.225643 -29.6087 -24.6835 -29.6087 -4.51383 3.03628 -24.6835 3.03632 12.8073 GPRESSAVG: 6233000 -0.289913 -29.8728 -24.7216 -29.8197 -4.36321 3.13572 -24.77 2.93062 12.7212 TIMING: 6233000 CPU: 16393.1, 0.00263733/step Wall: 16393.1, 0.00263733/step, 2.75967 hours remaining, 212.605469 MB of memory in use. ENERGY: 6233000 669.5250 1860.3985 1851.0845 103.6765 -212523.2936 17829.1588 0.0000 0.0000 34710.8898 -155498.5606 300.4948 -190209.4505 -155404.1419 299.4026 -0.0439 31.9966 562128.1684 2.6893 2.6894 PRESSURE: 6234000 109.738 -67.3249 -119.329 -67.3254 122.598 -4.02244 -119.329 -4.02258 -126.447 GPRESSURE: 6234000 157.942 1.079 -93.7408 -94.6249 114.769 -50.1786 -136.759 -36.4598 -68.8887 PRESSAVG: 6234000 -35.9073 -26.6918 11.2789 -26.6919 -2.59725 -12.8331 11.2789 -12.8331 17.5096 GPRESSAVG: 6234000 -35.818 -26.5749 10.9417 -26.6625 -2.48634 -12.5887 11.6367 -12.9179 17.431 TIMING: 6234000 CPU: 16395.8, 0.00261555/step Wall: 16395.8, 0.00261555/step, 2.73616 hours remaining, 212.675781 MB of memory in use. ENERGY: 6234000 624.8017 1861.9040 1837.2054 113.7122 -212795.0298 18259.8202 0.0000 0.0000 34445.4249 -155652.1615 298.1967 -190097.5863 -155559.2014 299.7930 35.2960 67.9409 563930.1405 -6.9983 -6.9578 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6235000 WRITING COORDINATES TO RESTART FILE AT STEP 6235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6235000 -8.5117 -114.77 -151.48 -114.77 -15.0997 -314.589 -151.479 -314.59 135.526 GPRESSURE: 6235000 -18.4824 -138.3 -188.609 -135.889 66.0574 -267.741 -197.743 -361.057 167.03 PRESSAVG: 6235000 2.26955 18.135 14.9631 18.135 -9.54298 -11.722 14.963 -11.7221 0.229568 GPRESSAVG: 6235000 2.09044 18.3325 14.8517 17.8583 -9.56413 -12.0653 14.7363 -11.6956 0.33717 TIMING: 6235000 CPU: 16398.5, 0.00269361/step Wall: 16398.5, 0.00269361/step, 2.81707 hours remaining, 212.675781 MB of memory in use. ENERGY: 6235000 626.6871 1833.2519 1845.1861 99.7290 -212809.2792 18171.2603 0.0000 0.0000 34536.1626 -155697.0021 298.9822 -190233.1647 -155596.3701 299.3646 37.3048 71.5349 560773.7424 -2.3480 -2.3788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6235000 PRESSURE: 6236000 -109.111 79.5424 32.2684 79.5417 8.82307 34.1615 32.2689 34.162 -83.9907 GPRESSURE: 6236000 -83.4465 -31.6318 0.933917 79.5993 -29.1718 118.152 22.2529 -65.1013 20.2669 PRESSAVG: 6236000 -11.4647 10.4975 11.9606 10.4974 -8.98947 9.44602 11.9605 9.44606 20.2154 GPRESSAVG: 6236000 -11.418 10.5839 12.4072 10.6227 -9.37633 9.75893 11.7324 8.99904 20.5051 TIMING: 6236000 CPU: 16401.1, 0.0026054/step Wall: 16401.1, 0.0026054/step, 2.72409 hours remaining, 212.675781 MB of memory in use. ENERGY: 6236000 629.6052 1896.0540 1844.6775 104.9390 -212804.0393 17930.6122 0.0000 0.0000 34321.9018 -156076.2497 297.1273 -190398.1515 -155984.6784 298.9885 -61.4262 -30.7838 562007.0534 -0.0796 -0.0964 LDB: ============= START OF LOAD BALANCING ============== 16405.2 LDB: ============== END OF LOAD BALANCING =============== 16405.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16405.2 LDB: ============= START OF LOAD BALANCING ============== 16405.5 LDB: Largest compute 5797 load 0.024786 is 20.6% of average load 0.120323 LDB: Average compute 0.001368 is 1.1% of average load 0.120323 LDB: TIME 16405.5 LOAD: AVG 0.120323 MAX 0.168825 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.562 MB LDB: TIME 16405.5 LOAD: AVG 0.120323 MAX 0.168825 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.766 MB LDB: TIME 16405.5 LOAD: AVG 0.120323 MAX 0.168825 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.766 MB LDB: ============== END OF LOAD BALANCING =============== 16405.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16405.5 PRESSURE: 6237000 106.154 150.786 169.71 150.788 -94.3716 -8.35812 169.71 -8.35722 -145.003 GPRESSURE: 6237000 73.311 179.257 152.542 147.4 -52.1458 2.58064 68.7837 -63.5639 -54.6631 PRESSAVG: 6237000 5.07635 8.85931 7.72769 8.85929 6.79111 6.94725 7.7277 6.94723 -0.612633 GPRESSAVG: 6237000 5.15205 8.56841 7.08634 8.8428 7.04563 6.9682 8.17598 6.92667 -0.83236 TIMING: 6237000 CPU: 16403.7, 0.00262284/step Wall: 16403.7, 0.00262284/step, 2.74159 hours remaining, 211.125000 MB of memory in use. ENERGY: 6237000 646.2643 1875.2104 1853.4854 102.9740 -213319.3812 18282.0842 0.0000 0.0000 34441.8906 -156117.4723 298.1661 -190559.3629 -156019.7427 297.8680 -44.4069 -11.1660 561629.7409 3.7516 3.7884 PRESSURE: 6238000 -88.6177 -73.7958 99.8866 -73.7953 168.88 -31.4368 99.8867 -31.4388 12.6569 GPRESSURE: 6238000 -48.9517 -65.7144 -44.7666 -98.2638 165.161 -63.1062 173.509 -42.3651 77.1876 PRESSAVG: 6238000 10.767 -23.1705 -6.031 -23.1705 13.1117 23.2921 -6.03102 23.2921 -15.962 GPRESSAVG: 6238000 10.7626 -22.9251 -5.8525 -23.1618 13.1564 23.284 -6.37077 23.6126 -15.8761 TIMING: 6238000 CPU: 16406.3, 0.0026072/step Wall: 16406.3, 0.0026072/step, 2.72452 hours remaining, 211.328125 MB of memory in use. ENERGY: 6238000 634.2828 1919.3403 1830.5576 112.2457 -213247.9963 18132.6356 0.0000 0.0000 34789.1235 -155829.8108 301.1721 -190618.9343 -155736.5385 298.8379 30.9731 64.4656 561028.6639 2.6389 2.6809 PRESSURE: 6239000 -28.7355 108.631 25.4671 108.631 169.602 24.4706 25.4673 24.4709 -186.732 GPRESSURE: 6239000 22.2196 101.883 15.7396 47.4116 168.632 -13.9121 88.3899 39.1727 -147.16 PRESSAVG: 6239000 2.0293 -35.3221 -19.6667 -35.3221 -20.3961 11.3448 -19.6667 11.3449 23.0831 GPRESSAVG: 6239000 2.22222 -35.3875 -19.6189 -35.3253 -20.5171 11.4238 -19.5396 10.7904 23.1134 TIMING: 6239000 CPU: 16408.9, 0.00260088/step Wall: 16408.9, 0.00260088/step, 2.7172 hours remaining, 211.328125 MB of memory in use. ENERGY: 6239000 656.3837 1867.9680 1826.8246 97.6222 -213151.9928 18341.7061 0.0000 0.0000 34459.1458 -155902.3426 298.3155 -190361.4883 -155803.3811 298.8865 -15.2885 14.5639 563328.5799 1.5721 1.6062 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6240000 WRITING COORDINATES TO RESTART FILE AT STEP 6240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6240000 -2.25809 113.455 -141.692 113.456 -14.4192 2.57567 -141.691 2.5746 1.01099 GPRESSURE: 6240000 16.9914 64.8736 -49.8266 194.389 56.2736 -25.3547 -145.884 34.5962 2.37819 PRESSAVG: 6240000 10.5344 2.2045 27.6227 2.20453 3.13085 -31.2535 27.6228 -31.2536 -2.90367 GPRESSAVG: 6240000 10.4449 1.76359 27.3092 2.30612 3.14716 -31.3709 28.1082 -30.7034 -3.04775 TIMING: 6240000 CPU: 16411.7, 0.00283616/step Wall: 16411.7, 0.00283616/step, 2.96221 hours remaining, 211.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6240000 650.8183 1829.3371 1842.7168 112.3726 -213680.8530 18382.0667 0.0000 0.0000 34672.5617 -156190.9797 300.1630 -190863.5415 -156096.8676 298.0662 -5.2221 25.2144 562578.2086 3.5872 3.5148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6240000 LDB: ============= START OF LOAD BALANCING ============== 16415.9 LDB: ============== END OF LOAD BALANCING =============== 16415.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16415.9 LDB: ============= START OF LOAD BALANCING ============== 16416.1 LDB: Largest compute 5797 load 0.025395 is 21.1% of average load 0.120394 LDB: Average compute 0.001372 is 1.1% of average load 0.120394 LDB: TIME 16416.1 LOAD: AVG 0.120394 MAX 0.169949 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.844 MB LDB: TIME 16416.1 LOAD: AVG 0.120394 MAX 0.169949 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.844 MB LDB: TIME 16416.1 LOAD: AVG 0.120394 MAX 0.169949 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.844 MB LDB: ============== END OF LOAD BALANCING =============== 16416.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16416.1 PRESSURE: 6241000 53.9912 6.14896 6.68584 6.15 218.921 -163.848 6.68642 -163.848 -3.02432 GPRESSURE: 6241000 45.103 -88.9598 41.5805 18.6353 241.962 -68.2852 -46.9364 -216.109 84.5823 PRESSAVG: 6241000 3.26769 -14.266 -14.3593 -14.266 15.1687 -26.0941 -14.3593 -26.0942 -3.97838 GPRESSAVG: 6241000 3.18817 -13.9408 -14.4257 -14.0346 15.4882 -25.6306 -14.8537 -26.5817 -4.20148 TIMING: 6241000 CPU: 16414.3, 0.00261903/step Wall: 16414.3, 0.00261903/step, 2.73471 hours remaining, 211.386719 MB of memory in use. ENERGY: 6241000 664.6550 1859.4678 1843.4490 99.2081 -213269.9861 18508.7482 0.0000 0.0000 34506.9941 -155787.4639 298.7297 -190294.4580 -155695.5835 298.1984 89.9627 123.8825 563219.1188 4.8193 4.8250 PRESSURE: 6242000 -289.668 21.5027 -42.2346 21.5013 -140.644 216.716 -42.2342 216.716 -118.043 GPRESSURE: 6242000 -174.447 33.004 -20.9471 0.150698 -168.813 243.791 15.9177 93.906 -105.457 PRESSAVG: 6242000 -10.9319 9.92933 3.25952 9.92932 14.0276 -25.3107 3.25953 -25.3107 3.90553 GPRESSAVG: 6242000 -10.8907 9.94509 3.42479 9.70792 13.9877 -25.3763 3.57884 -24.664 3.98995 TIMING: 6242000 CPU: 16417, 0.00260929/step Wall: 16417, 0.00260929/step, 2.72381 hours remaining, 211.386719 MB of memory in use. ENERGY: 6242000 647.2072 1918.9016 1856.9731 92.9446 -212627.0224 18078.6830 0.0000 0.0000 34588.1386 -155444.1742 299.4322 -190032.3128 -155347.1237 299.5225 -182.7849 -149.5721 564199.3451 2.3337 2.3623 PRESSURE: 6243000 160.516 184.712 -106.846 184.712 -134.167 42.1073 -106.846 42.1099 281.234 GPRESSURE: 6243000 179.953 220.286 -118.987 148.023 -68.6636 -109.001 -148.61 73.9073 291.334 PRESSAVG: 6243000 17.2499 -20.7027 -7.8307 -20.7027 8.09737 4.13704 -7.83071 4.13705 -22.3557 GPRESSAVG: 6243000 17.0945 -20.7765 -7.65174 -20.8153 8.1642 3.85848 -8.34165 3.93354 -22.3775 TIMING: 6243000 CPU: 16419.6, 0.00260358/step Wall: 16419.6, 0.00260358/step, 2.71713 hours remaining, 211.386719 MB of memory in use. ENERGY: 6243000 672.4294 1869.4193 1851.4985 103.3648 -212918.4083 18431.0315 0.0000 0.0000 34857.7046 -155132.9602 301.7658 -189990.6648 -155034.8803 300.3649 102.5280 134.2079 562736.5554 0.9972 0.9604 PRESSURE: 6244000 -177.801 155.321 -117.217 155.321 -23.4827 -33.9776 -117.216 -33.9774 300.929 GPRESSURE: 6244000 -111.819 83.2674 -159.335 255.134 12.93 6.01144 45.9023 -59.8182 313.987 PRESSAVG: 6244000 13.9695 -4.12647 -2.29176 -4.12647 -8.47386 7.4627 -2.29175 7.4627 -1.46767 GPRESSAVG: 6244000 14.2427 -3.90694 -2.21714 -4.14767 -8.51017 7.40541 -2.23448 7.22109 -1.61749 TIMING: 6244000 CPU: 16422.2, 0.00260791/step Wall: 16422.2, 0.00260791/step, 2.72092 hours remaining, 211.386719 MB of memory in use. ENERGY: 6244000 646.5713 1946.1908 1839.9772 112.7173 -212989.5434 18218.2301 0.0000 0.0000 34893.6891 -155332.1677 302.0773 -190225.8567 -155244.3452 300.5122 33.2149 71.6996 561947.7457 1.3427 1.3717 LDB: ============= START OF LOAD BALANCING ============== 16426.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16426.3 LDB: =============== DONE WITH MIGRATION ================ 16426.3 LDB: ============= START OF LOAD BALANCING ============== 16426.6 LDB: Largest compute 5798 load 0.024652 is 20.5% of average load 0.120286 LDB: Average compute 0.001379 is 1.1% of average load 0.120286 LDB: TIME 16426.6 LOAD: AVG 0.120286 MAX 0.167868 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.168 MB LDB: TIME 16426.6 LOAD: AVG 0.120286 MAX 0.167868 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.168 MB LDB: TIME 16426.6 LOAD: AVG 0.120286 MAX 0.167868 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.168 MB LDB: ============== END OF LOAD BALANCING =============== 16426.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16426.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6245000 WRITING COORDINATES TO RESTART FILE AT STEP 6245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6245000 -179.613 66.8408 6.26118 66.8417 -82.3544 -63.2365 6.26136 -63.2354 91.5956 GPRESSURE: 6245000 -95.007 77.7765 -4.44422 88.2814 -37.8421 -68.073 45.3851 -3.35733 64.5688 PRESSAVG: 6245000 -20.7095 18.9061 4.69249 18.9061 1.56853 -12.9572 4.69251 -12.9572 18.5358 GPRESSAVG: 6245000 -20.7339 18.5528 4.9045 19.2335 1.62549 -12.6586 4.9831 -13.1488 18.2806 TIMING: 6245000 CPU: 16424.8, 0.00263019/step Wall: 16424.8, 0.00263019/step, 2.74344 hours remaining, 212.675781 MB of memory in use. ENERGY: 6245000 643.4666 1864.4787 1847.6593 97.6341 -212593.1058 17972.2170 0.0000 0.0000 34735.9964 -155431.6539 300.7122 -190167.6503 -155340.8695 300.2785 -56.7908 -22.7601 562732.9457 -0.2017 -0.2759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6245000 PRESSURE: 6246000 -334.262 -7.36252 -117.813 -7.36391 -175.75 -35.5108 -117.812 -35.5101 -80.8471 GPRESSURE: 6246000 -315.822 -10.7888 -51.5397 10.8007 -108.28 -96.2471 -205.714 -10.853 -67.007 PRESSAVG: 6246000 28.6983 39.1899 -19.94 39.1899 20.8187 -39.2641 -19.94 -39.2641 -24.5931 GPRESSAVG: 6246000 28.8981 39.7134 -20.3245 38.5306 20.5913 -39.2886 -19.944 -39.6266 -24.5868 TIMING: 6246000 CPU: 16427.4, 0.00260839/step Wall: 16427.4, 0.00260839/step, 2.71997 hours remaining, 212.675781 MB of memory in use. ENERGY: 6246000 645.4809 1879.3739 1840.9087 116.2427 -212724.9110 17910.0584 0.0000 0.0000 34589.3936 -155743.4528 299.4430 -190332.8464 -155641.7109 299.1262 -196.9530 -163.7028 563463.3874 8.3079 8.3009 PRESSURE: 6247000 56.4824 46.357 45.6346 46.3559 -103.404 171.414 45.6327 171.415 -52.4762 GPRESSURE: 6247000 86.3281 27.7313 75.5617 178.3 -44.9798 139.799 -1.86302 163.464 -41.0175 PRESSAVG: 6247000 1.47234 27.3621 3.0672 27.362 15.5162 15.5513 3.06721 15.5513 17.0939 GPRESSAVG: 6247000 1.27379 27.1501 3.24653 27.3818 15.4205 15.6986 2.78668 15.6014 17.1251 TIMING: 6247000 CPU: 16430, 0.00261257/step Wall: 16430, 0.00261257/step, 2.7236 hours remaining, 212.675781 MB of memory in use. ENERGY: 6247000 628.8573 1917.7909 1839.3381 119.2890 -212322.0381 17996.0009 0.0000 0.0000 34561.4446 -155259.3172 299.2011 -189820.7618 -155168.6845 299.9617 -33.1324 0.1103 563751.7423 11.3608 11.2731 PRESSURE: 6248000 145.967 7.14031 12.8567 7.13999 -0.328476 -63.3162 12.8565 -63.3195 -270.005 GPRESSURE: 6248000 138.024 26.6047 94.6858 -29.6368 4.84514 -66.9765 28.5885 -64.6588 -183.01 PRESSAVG: 6248000 4.29196 43.7422 24.1441 43.7422 62.8968 6.20034 24.1441 6.20032 -38.3542 GPRESSAVG: 6248000 4.34975 43.8447 23.9597 43.8062 62.8771 6.06615 24.2866 6.45825 -38.4044 TIMING: 6248000 CPU: 16432.6, 0.00261296/step Wall: 16432.6, 0.00261296/step, 2.72329 hours remaining, 212.675781 MB of memory in use. ENERGY: 6248000 641.0722 1859.1773 1881.3934 111.4531 -212606.2363 18086.1438 0.0000 0.0000 34736.7833 -155290.2132 300.7190 -190026.9965 -155195.3127 300.3180 -41.4557 -13.3804 561626.3751 9.6115 9.6075 LDB: ============= START OF LOAD BALANCING ============== 16436.8 LDB: ============== END OF LOAD BALANCING =============== 16436.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16436.8 LDB: ============= START OF LOAD BALANCING ============== 16437 LDB: Largest compute 5798 load 0.024943 is 20.7% of average load 0.120266 LDB: Average compute 0.001370 is 1.1% of average load 0.120266 LDB: TIME 16437 LOAD: AVG 0.120266 MAX 0.170995 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 16437 LOAD: AVG 0.120266 MAX 0.170995 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 16437 LOAD: AVG 0.120266 MAX 0.170995 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16437 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16437.1 PRESSURE: 6249000 -303.402 -24.7471 -6.65862 -24.7471 49.303 -16.4484 -6.65852 -16.4495 -416.952 GPRESSURE: 6249000 -273.925 -49.4316 59.0947 26.6853 55.365 -67.9118 -76.6938 -69.3539 -350.731 PRESSAVG: 6249000 -24.4439 -12.0116 -25.2989 -12.0115 -9.30484 -2.08437 -25.2989 -2.08442 31.1882 GPRESSAVG: 6249000 -24.451 -11.7372 -25.4762 -11.8772 -9.15451 -2.12617 -25.2526 -2.41636 31.1056 TIMING: 6249000 CPU: 16435.3, 0.0026212/step Wall: 16435.3, 0.0026212/step, 2.73115 hours remaining, 212.027344 MB of memory in use. ENERGY: 6249000 667.2933 1943.9276 1845.0589 103.6119 -212514.1619 17925.5225 0.0000 0.0000 34611.1739 -155417.5738 299.6316 -190028.7477 -155328.5757 300.5691 -223.6835 -189.7636 561598.1236 -0.8535 -0.8333 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6250000 WRITING COORDINATES TO RESTART FILE AT STEP 6250000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6250000 210.907 -5.89662 -93.4232 -5.89797 71.5887 -14.734 -93.4244 -14.7352 91.9913 GPRESSURE: 6250000 214.755 -0.753655 -147.096 -75.5947 54.8121 -14.7757 -4.55562 17.8552 200.25 PRESSAVG: 6250000 -0.526777 -27.3598 -2.67419 -27.3597 -7.55909 -4.30518 -2.6742 -4.30513 7.31986 GPRESSAVG: 6250000 -0.758019 -28.0993 -2.5954 -27.2495 -7.64982 -4.06065 -2.71766 -3.77245 7.39488 TIMING: 6250000 CPU: 16438, 0.00276232/step Wall: 16438, 0.00276232/step, 2.87741 hours remaining, 212.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6250000 601.3258 1872.3829 1840.8505 103.8815 -213181.5690 18403.2051 0.0000 0.0000 34773.8882 -155586.0350 301.0402 -190359.9233 -155481.7074 299.8498 124.8290 156.6057 561861.8604 -0.2553 -0.3376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6250000 WRITING VELOCITIES TO RESTART FILE AT STEP 6250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6251000 -24.5749 15.7475 158.438 15.7462 -211.329 -68.049 158.439 -68.0493 -177.17 GPRESSURE: 6251000 -20.9824 21.4811 161.716 52.5981 -181.327 -67.1527 170.79 -0.113368 -112.393 PRESSAVG: 6251000 0.261322 7.16865 35.1845 7.16863 3.86294 12.6813 35.1845 12.6813 8.86275 GPRESSAVG: 6251000 0.418897 7.35507 35.0105 7.14596 3.84672 12.2871 34.9439 12.2468 8.70517 TIMING: 6251000 CPU: 16440.6, 0.00261027/step Wall: 16440.6, 0.00261027/step, 2.7183 hours remaining, 212.355469 MB of memory in use. ENERGY: 6251000 641.9239 1917.7094 1847.3684 117.8101 -212962.5405 18002.5557 0.0000 0.0000 34608.4143 -155826.7586 299.6077 -190435.1729 -155743.6873 299.1140 -137.6914 -104.9011 561925.6693 4.3290 4.3236 PRESSURE: 6252000 -9.06608 -97.4213 176.494 -97.4208 149.261 -191.714 176.493 -191.715 246.429 GPRESSURE: 6252000 34.3807 37.1513 130.851 -243.382 198.211 -225.1 120.778 -171.391 251.754 PRESSAVG: 6252000 -12.2914 -47.0592 26.1256 -47.0591 -12.784 20.7084 26.1256 20.7084 37.5344 GPRESSAVG: 6252000 -12.6494 -46.905 26.3188 -46.8203 -12.8712 21.2206 25.9889 20.6445 37.7565 TIMING: 6252000 CPU: 16443.2, 0.00260896/step Wall: 16443.2, 0.00260896/step, 2.71622 hours remaining, 212.355469 MB of memory in use. ENERGY: 6252000 619.4932 1879.8326 1875.6756 108.0774 -213607.7752 18417.9496 0.0000 0.0000 34825.7615 -155880.9852 301.4893 -190706.7468 -155782.5026 298.9703 128.8747 161.4485 560944.9926 4.1530 4.0786 LDB: ============= START OF LOAD BALANCING ============== 16447.4 LDB: ============== END OF LOAD BALANCING =============== 16447.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16447.4 LDB: ============= START OF LOAD BALANCING ============== 16447.6 LDB: Largest compute 5797 load 0.024421 is 20.3% of average load 0.120343 LDB: Average compute 0.001365 is 1.1% of average load 0.120343 LDB: TIME 16447.6 LOAD: AVG 0.120343 MAX 0.16966 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.039 MB LDB: TIME 16447.6 LOAD: AVG 0.120343 MAX 0.16966 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: TIME 16447.6 LOAD: AVG 0.120343 MAX 0.16966 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16447.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16447.7 PRESSURE: 6253000 -15.3523 88.5265 79.5585 88.5272 -356.026 62.3203 79.5594 62.3194 93.9988 GPRESSURE: 6253000 6.99171 45.3668 26.6299 43.6244 -308.719 75.0777 145.801 137.456 134.338 PRESSAVG: 6253000 -22.6013 6.69828 34.9509 6.69825 20.5795 29.0604 34.9509 29.0604 10.3372 GPRESSAVG: 6253000 -22.3119 6.35615 34.6511 6.53211 20.453 29.0457 35.2661 29.2474 10.4897 TIMING: 6253000 CPU: 16445.9, 0.00262035/step Wall: 16445.9, 0.00262035/step, 2.72735 hours remaining, 213.769531 MB of memory in use. ENERGY: 6253000 637.4149 1925.3536 1844.7244 105.3129 -212986.7583 18170.2767 0.0000 0.0000 34538.5500 -155765.1258 299.0029 -190303.6758 -155673.8805 298.5941 -92.4597 -55.7964 563301.4430 2.7718 2.8769 PRESSURE: 6254000 97.436 89.3438 -29.1545 89.3443 91.2784 31.9352 -29.1556 31.935 -70.263 GPRESSURE: 6254000 140.748 -24.2814 12.2618 112.671 100.192 20.6337 -108.789 1.04606 -31.4224 PRESSAVG: 6254000 -9.34611 17.3654 20.8107 17.3654 -5.533 -2.38926 20.8107 -2.38921 9.90717 GPRESSAVG: 6254000 -9.45264 17.2625 20.6599 17.3148 -5.46721 -2.66859 20.5519 -2.4861 9.84251 TIMING: 6254000 CPU: 16448.5, 0.00260435/step Wall: 16448.5, 0.00260435/step, 2.70997 hours remaining, 213.839844 MB of memory in use. ENERGY: 6254000 652.8608 1964.9675 1838.8142 108.2214 -213634.9325 18464.4032 0.0000 0.0000 34657.9951 -155947.6703 300.0369 -190605.6654 -155853.6079 298.7752 39.4838 69.8392 561494.1410 -1.6573 -1.6924 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6255000 WRITING COORDINATES TO RESTART FILE AT STEP 6255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6255000 -134.931 -22.1588 -144.988 -22.1583 83.8461 230.463 -144.988 230.464 23.6561 GPRESSURE: 6255000 -124.214 -18.157 -223.353 -73.6534 70.8788 249.029 -154.947 189.5 125.746 PRESSAVG: 6255000 -16.701 25.2007 -2.78739 25.2006 2.70223 10.677 -2.78737 10.677 25.0548 GPRESSAVG: 6255000 -16.6339 25.4305 -2.73849 25.1529 2.73447 10.4162 -2.50082 11.0929 24.8801 TIMING: 6255000 CPU: 16451.1, 0.00262344/step Wall: 16451.1, 0.00262344/step, 2.7291 hours remaining, 213.839844 MB of memory in use. ENERGY: 6255000 672.4935 1903.6937 1861.7010 94.0114 -213098.2028 18276.4465 0.0000 0.0000 34515.8517 -155774.0049 298.8064 -190289.8566 -155677.7914 298.8415 -9.1429 24.1368 561800.3041 3.6853 3.6602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6255000 WRITING VELOCITIES TO RESTART FILE AT STEP 6255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6256000 -133.172 -47.0282 -283.965 -47.0284 -172.904 118.443 -283.965 118.446 -57.0694 GPRESSURE: 6256000 -120.782 -114.988 -227.383 -105.818 -112.022 21.5891 -245.427 74.9714 -28.1161 PRESSAVG: 6256000 6.53556 -13.6065 8.82906 -13.6065 -23.0674 -26.7895 8.82902 -26.7895 21.0028 GPRESSAVG: 6256000 6.49497 -13.7583 9.05092 -13.6088 -23.0873 -26.6234 8.7253 -27.4971 21.3109 TIMING: 6256000 CPU: 16453.7, 0.00261879/step Wall: 16453.7, 0.00261879/step, 2.72354 hours remaining, 213.839844 MB of memory in use. ENERGY: 6256000 628.6929 1842.4764 1857.3765 114.0302 -212867.0759 17914.1866 0.0000 0.0000 34509.9023 -156000.4110 298.7549 -190510.3133 -155908.8281 298.8425 -121.0484 -86.9732 560468.1189 1.4903 1.5729 LDB: ============= START OF LOAD BALANCING ============== 16457.9 LDB: ============== END OF LOAD BALANCING =============== 16457.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16457.9 LDB: ============= START OF LOAD BALANCING ============== 16458.1 LDB: Largest compute 5798 load 0.026502 is 22.0% of average load 0.120370 LDB: Average compute 0.001371 is 1.1% of average load 0.120370 LDB: TIME 16458.1 LOAD: AVG 0.12037 MAX 0.170288 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 16458.1 LOAD: AVG 0.12037 MAX 0.170288 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: TIME 16458.1 LOAD: AVG 0.12037 MAX 0.170288 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16458.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16458.1 PRESSURE: 6257000 242.515 67.944 -69.0621 67.944 -67.5485 157.566 -69.0625 157.566 43.3185 GPRESSURE: 6257000 216.971 89.9188 -33.59 136.732 6.20353 145.572 -108.324 185.021 83.6572 PRESSAVG: 6257000 -10.1672 -5.57936 -10.1133 -5.57937 9.70264 -7.99129 -10.1133 -7.9913 9.86046 GPRESSAVG: 6257000 -10.2532 -5.13863 -10.5387 -6.21172 9.87253 -7.89515 -10.1641 -7.94302 9.83621 TIMING: 6257000 CPU: 16456.3, 0.00262682/step Wall: 16456.3, 0.00262682/step, 2.73116 hours remaining, 212.085938 MB of memory in use. ENERGY: 6257000 585.2470 1878.7688 1822.4737 96.9915 -212681.5993 18094.0241 0.0000 0.0000 34431.9704 -155772.1239 298.0802 -190204.0943 -155671.8793 298.2963 72.7616 102.2772 563209.3694 3.1320 3.1519 PRESSURE: 6258000 -1.24738 -59.3615 -32.5207 -59.3609 -48.6204 12.8234 -32.5211 12.8217 -121.493 GPRESSURE: 6258000 90.6462 -2.62995 -34.7603 -71.2921 -110.71 -73.8617 33.7465 25.1082 -57.8438 PRESSAVG: 6258000 16.146 -30.2488 -37.2155 -30.2489 -18.0716 26.6086 -37.2155 26.6086 2.60299 GPRESSAVG: 6258000 16.4557 -30.2507 -37.0981 -29.8248 -18.1031 26.6592 -37.0193 26.7702 2.58048 TIMING: 6258000 CPU: 16458.9, 0.00261703/step Wall: 16458.9, 0.00261703/step, 2.72026 hours remaining, 212.285156 MB of memory in use. ENERGY: 6258000 630.5533 1879.1517 1844.4713 107.1199 -212858.2594 17998.1467 0.0000 0.0000 34640.5479 -155758.2688 299.8859 -190398.8167 -155665.2776 298.8836 -57.1201 -25.9693 561836.3040 0.2258 0.3110 PRESSURE: 6259000 -205.485 86.3716 -183.234 86.3715 93.3128 -94.9332 -183.234 -94.9323 -134.912 GPRESSURE: 6259000 -178.317 126.707 -124.38 94.1194 88.2239 -145.969 -111.916 -108.128 -59.4731 PRESSAVG: 6259000 -17.3318 -10.1612 -31.9127 -10.1612 -8.336 -10.4813 -31.9127 -10.4814 13.0352 GPRESSAVG: 6259000 -17.6114 -10.2408 -31.5144 -10.1818 -8.42643 -10.8704 -32.2214 -10.5579 13.3185 TIMING: 6259000 CPU: 16461.6, 0.00261256/step Wall: 16461.6, 0.00261256/step, 2.71489 hours remaining, 212.285156 MB of memory in use. ENERGY: 6259000 651.6478 1913.0862 1820.1613 106.1202 -213326.4620 18191.0371 0.0000 0.0000 34584.6567 -156059.7526 299.4020 -190644.4093 -155972.9418 298.6971 -82.3614 -49.8553 561936.1314 -4.2109 -4.2398 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6260000 WRITING COORDINATES TO RESTART FILE AT STEP 6260000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6260000 -18.6704 -144.997 103.187 -144.996 59.3833 -20.9779 103.187 -20.9782 -5.86357 GPRESSURE: 6260000 52.5747 -181.826 104.534 -44.0324 67.3066 -101.023 129.122 10.6826 36.6471 PRESSAVG: 6260000 35.1804 -20.6732 -19.3731 -20.6732 -32.9681 -9.33609 -19.3731 -9.33607 16.232 GPRESSAVG: 6260000 35.4938 -20.4547 -19.3481 -20.7798 -32.6813 -9.4285 -19.0756 -9.0664 15.8537 TIMING: 6260000 CPU: 16464.5, 0.00292143/step Wall: 16464.5, 0.00292143/step, 3.03504 hours remaining, 212.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6260000 670.8497 1926.5752 1836.7986 101.5404 -212984.5675 18240.2762 0.0000 0.0000 34553.3563 -155655.1712 299.1311 -190208.5275 -155569.8762 298.2426 11.6164 52.1761 561376.9748 6.1481 6.2221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6260000 WRITING VELOCITIES TO RESTART FILE AT STEP 6260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16468.6 LDB: ============== END OF LOAD BALANCING =============== 16468.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16468.6 LDB: ============= START OF LOAD BALANCING ============== 16468.9 LDB: Largest compute 5798 load 0.024364 is 20.2% of average load 0.120406 LDB: Average compute 0.001370 is 1.1% of average load 0.120406 LDB: TIME 16468.9 LOAD: AVG 0.120406 MAX 0.169903 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 16468.9 LOAD: AVG 0.120406 MAX 0.169903 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: TIME 16468.9 LOAD: AVG 0.120406 MAX 0.169903 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: ============== END OF LOAD BALANCING =============== 16468.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16468.9 PRESSURE: 6261000 -194.757 -55.1431 210.366 -55.1435 123.358 228.682 210.366 228.683 -58.8799 GPRESSURE: 6261000 -125.948 -71.5264 165.946 -66.9318 104.499 235.792 239.138 266.077 -13.8032 PRESSAVG: 6261000 -0.272938 -0.597444 3.05175 -0.597459 10.5396 12.2804 3.05173 12.2804 18.8831 GPRESSAVG: 6261000 -0.546243 -0.776659 2.63467 -0.656773 10.5491 12.5043 2.91782 11.9527 18.9973 TIMING: 6261000 CPU: 16467.1, 0.00262228/step Wall: 16467.1, 0.00262228/step, 2.72353 hours remaining, 210.546875 MB of memory in use. ENERGY: 6261000 664.6916 1924.9434 1848.3353 99.7595 -212418.4612 18072.6902 0.0000 0.0000 34436.5963 -155371.4450 298.1203 -189808.0413 -155272.7490 299.6749 -43.4264 -11.7507 562097.2154 9.7166 9.6667 PRESSURE: 6262000 -198.754 -29.4386 76.9205 -29.438 -204.152 -11.0738 76.92 -11.0756 -99.3427 GPRESSURE: 6262000 -184.668 -99.1615 80.81 9.45165 -175.497 -26.1703 119.965 -17.6724 -56.0891 PRESSAVG: 6262000 11.0664 -12.3377 -20.7837 -12.3377 -8.77116 -23.3415 -20.7838 -23.3415 -3.28078 GPRESSAVG: 6262000 11.1306 -12.8705 -20.2529 -11.8964 -8.71102 -23.2756 -20.9571 -23.509 -3.55981 TIMING: 6262000 CPU: 16469.7, 0.0026127/step Wall: 16469.7, 0.0026127/step, 2.71285 hours remaining, 210.546875 MB of memory in use. ENERGY: 6262000 628.1340 1868.4373 1847.5492 90.0836 -212754.6428 17894.8093 0.0000 0.0000 34772.1061 -155653.5234 301.0248 -190425.6295 -155560.0578 299.7403 -167.4163 -138.7514 563244.2250 -0.3285 -0.3801 PRESSURE: 6263000 43.278 -18.4637 68.9099 -18.465 -135.164 -76.2109 68.909 -76.2114 380.058 GPRESSURE: 6263000 26.3322 67.4948 -4.36819 -131.855 -60.3037 -93.279 99.2494 -88.018 425.84 PRESSAVG: 6263000 -0.395009 10.1125 13.7323 10.1125 9.9533 -18.301 13.7323 -18.301 7.2916 GPRESSAVG: 6263000 -0.456173 10.3401 13.389 9.9479 9.82438 -18.4167 14.0221 -18.2529 7.61829 TIMING: 6263000 CPU: 16472.3, 0.00260454/step Wall: 16472.3, 0.00260454/step, 2.70366 hours remaining, 210.546875 MB of memory in use. ENERGY: 6263000 667.3261 1882.3178 1857.3661 111.8483 -212992.1299 18241.3308 0.0000 0.0000 34793.5841 -155438.3567 301.2107 -190231.9408 -155347.9572 299.8412 96.0574 130.6229 561470.8743 5.6166 5.6622 PRESSURE: 6264000 241.249 144.888 141.047 144.888 -261.667 65.7154 141.047 65.7152 -135.547 GPRESSURE: 6264000 239.304 80.5849 69.6652 182.22 -227.929 82.1509 201.736 35.6037 -57.8636 PRESSAVG: 6264000 15.3415 6.61469 38.4291 6.61468 18.2006 14.9284 38.4291 14.9285 -7.15009 GPRESSAVG: 6264000 15.2219 6.53915 38.3411 6.97179 18.4701 15.1756 38.575 14.3066 -7.3339 TIMING: 6264000 CPU: 16474.9, 0.00260871/step Wall: 16474.9, 0.00260871/step, 2.70726 hours remaining, 210.546875 MB of memory in use. ENERGY: 6264000 642.6669 1892.0238 1812.0213 98.9096 -212399.0059 17848.4181 0.0000 0.0000 34781.5368 -155323.4294 301.1064 -190104.9662 -155221.6598 300.2543 -51.9884 -15.4961 561575.6411 8.7973 8.7860 LDB: ============= START OF LOAD BALANCING ============== 16479.1 LDB: ============== END OF LOAD BALANCING =============== 16479.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16479.1 LDB: ============= START OF LOAD BALANCING ============== 16479.3 LDB: Largest compute 5798 load 0.025683 is 21.3% of average load 0.120371 LDB: Average compute 0.001362 is 1.1% of average load 0.120371 LDB: TIME 16479.3 LOAD: AVG 0.120371 MAX 0.170718 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.738 MB LDB: TIME 16479.3 LOAD: AVG 0.120371 MAX 0.170718 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: TIME 16479.3 LOAD: AVG 0.120371 MAX 0.170718 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: ============== END OF LOAD BALANCING =============== 16479.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16479.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6265000 WRITING COORDINATES TO RESTART FILE AT STEP 6265000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6265000 -173.33 30.0012 48.0473 30.0009 97.5708 -6.21445 48.0478 -6.21482 129.01 GPRESSURE: 6265000 -85.7719 32.1971 -9.58907 83.8996 93.591 24.9703 -39.7652 28.7324 147.269 PRESSAVG: 6265000 18.7796 2.57158 27.5215 2.57159 -28.6373 17.4812 27.5215 17.4812 12.1038 GPRESSAVG: 6265000 18.86 2.49066 27.8678 2.3519 -28.8063 17.4125 27.4374 18.0245 11.9368 TIMING: 6265000 CPU: 16477.6, 0.00271608/step Wall: 16477.6, 0.00271608/step, 2.81794 hours remaining, 211.707031 MB of memory in use. ENERGY: 6265000 636.2028 1865.4791 1834.2083 118.3191 -212249.7410 18025.7968 0.0000 0.0000 34611.2903 -155158.4446 299.6326 -189769.7349 -155064.8014 300.5533 17.7502 51.6960 563262.4545 0.7487 0.6635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6265000 WRITING VELOCITIES TO RESTART FILE AT STEP 6265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6266000 88.2669 -22.0938 -24.1612 -22.0947 -85.0308 12.5795 -24.161 12.5791 -171.181 GPRESSURE: 6266000 146.954 121.788 69.2439 -91.9983 -100.984 -19.8663 -43.2413 -30.2964 -105.972 PRESSAVG: 6266000 -20.7962 -2.14863 22.1639 -2.14864 19.2236 6.99438 22.1639 6.99439 -11.368 GPRESSAVG: 6266000 -20.8001 -1.78833 21.9514 -2.341 19.1258 6.61114 22.4329 7.13315 -11.1792 TIMING: 6266000 CPU: 16480.3, 0.00261906/step Wall: 16480.3, 0.00261906/step, 2.71654 hours remaining, 211.707031 MB of memory in use. ENERGY: 6266000 716.1253 1903.6150 1820.4694 114.8278 -212496.0504 17973.6967 0.0000 0.0000 34558.0639 -155409.2523 299.1718 -189967.3162 -155319.1843 300.1737 -55.9815 -20.0005 562105.1592 -4.3135 -4.2845 PRESSURE: 6267000 -88.3614 -189.113 -10.8349 -189.113 -8.22266 62.8976 -10.8361 62.8984 139.106 GPRESSURE: 6267000 -41.8369 -99.9791 -90.159 -182.884 -12.6381 83.5919 -67.6243 -51.5829 188.124 PRESSAVG: 6267000 -20.4285 28.1453 -1.51886 28.1454 32.5485 0.723987 -1.51889 0.72396 -18.0172 GPRESSAVG: 6267000 -20.1649 27.8622 -1.00805 28.6408 32.1223 1.72682 -2.1542 -0.154275 -17.8828 TIMING: 6267000 CPU: 16482.9, 0.00261226/step Wall: 16482.9, 0.00261226/step, 2.70877 hours remaining, 211.707031 MB of memory in use. ENERGY: 6267000 670.1388 1904.1513 1852.0563 102.2037 -212874.3928 18121.5394 0.0000 0.0000 34610.1692 -155614.1340 299.6229 -190224.3033 -155522.2252 299.2610 14.1741 44.5497 563103.2193 -1.9657 -1.9751 PRESSURE: 6268000 -206.059 -127.344 77.4161 -127.345 -213.779 -60.5203 77.4157 -60.5215 108.93 GPRESSURE: 6268000 -211.726 -68.6361 69.1404 -158.707 -135.769 60.1699 127.843 -131.917 137.37 PRESSAVG: 6268000 -7.64376 -13.1596 -9.95752 -13.1597 8.66129 -1.52542 -9.95754 -1.52541 17.6537 GPRESSAVG: 6268000 -8.02443 -13.2533 -10.1831 -13.3922 9.03806 -1.84318 -9.44788 -1.11806 17.6068 TIMING: 6268000 CPU: 16485.5, 0.00260917/step Wall: 16485.5, 0.00260917/step, 2.70484 hours remaining, 211.707031 MB of memory in use. ENERGY: 6268000 624.4425 1893.9066 1852.2567 103.8746 -212211.6049 17657.0184 0.0000 0.0000 34568.0261 -155512.0801 299.2581 -190080.1062 -155416.4445 299.7509 -103.6362 -70.0416 562146.2933 6.2238 6.2068 LDB: ============= START OF LOAD BALANCING ============== 16489.6 LDB: ============== END OF LOAD BALANCING =============== 16489.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16489.6 LDB: ============= START OF LOAD BALANCING ============== 16489.9 LDB: Largest compute 5798 load 0.024618 is 20.5% of average load 0.120371 LDB: Average compute 0.001362 is 1.1% of average load 0.120371 LDB: TIME 16489.9 LOAD: AVG 0.120371 MAX 0.170519 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 16489.9 LOAD: AVG 0.120371 MAX 0.170519 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 16489.9 LOAD: AVG 0.120371 MAX 0.170519 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16489.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16489.9 PRESSURE: 6269000 4.94104 76.4718 -62.4908 76.4717 22.2245 42.7642 -62.4923 42.7645 216.742 GPRESSURE: 6269000 24.1477 29.4589 -54.1036 70.2961 104.681 50.0668 -72.3861 83.4709 225.554 PRESSAVG: 6269000 35.1835 -5.63535 -21.2679 -5.63533 -4.26548 26.5519 -21.2679 26.5519 -22.7506 GPRESSAVG: 6269000 35.2169 -5.26081 -21.0721 -6.07017 -4.22707 26.1565 -21.4561 26.7788 -22.7007 TIMING: 6269000 CPU: 16488.1, 0.00261624/step Wall: 16488.1, 0.00261624/step, 2.71144 hours remaining, 210.734375 MB of memory in use. ENERGY: 6269000 645.8223 1861.8923 1839.0234 102.9076 -212772.7145 18198.6034 0.0000 0.0000 34487.9206 -155636.5449 298.5646 -190124.4655 -155545.9753 299.0832 81.3027 118.1276 562538.6503 2.7225 2.7630 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6270000 WRITING COORDINATES TO RESTART FILE AT STEP 6270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6270000 110.392 49.0828 -55.2114 49.0825 -129.229 105.37 -55.2116 105.37 44.5986 GPRESSURE: 6270000 159.835 119.745 -11.7131 58.5729 -62.3018 110.366 -73.2507 103.81 37.6144 PRESSAVG: 6270000 13.7605 2.57066 -7.81426 2.57068 12.2208 11.3406 -7.81425 11.3406 -11.2213 GPRESSAVG: 6270000 13.8616 2.85208 -7.75076 3.03586 12.4352 11.3773 -7.91046 11.1626 -11.381 TIMING: 6270000 CPU: 16490.7, 0.0026273/step Wall: 16490.7, 0.0026273/step, 2.72217 hours remaining, 210.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6270000 632.2965 1934.8581 1830.5116 109.7731 -212906.3106 18162.8698 0.0000 0.0000 34531.5664 -155704.4349 298.9424 -190236.0014 -155607.1283 299.4077 8.5874 45.0491 561645.1888 4.9200 4.9719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6270000 PRESSURE: 6271000 118.615 148.033 25.9203 148.032 71.3372 46.9708 25.9194 46.9726 -38.937 GPRESSURE: 6271000 132.055 122.78 69.6046 7.79918 77.9561 13.9551 -34.1311 78.5704 26.4971 PRESSAVG: 6271000 -25.8659 11.1577 9.75519 11.1577 23.7794 -2.23588 9.75519 -2.2359 12.111 GPRESSAVG: 6271000 -25.976 10.7136 9.5909 10.7867 23.5219 -2.06597 9.91409 -2.33739 12.5156 TIMING: 6271000 CPU: 16493.3, 0.00261493/step Wall: 16493.3, 0.00261493/step, 2.70864 hours remaining, 210.789062 MB of memory in use. ENERGY: 6271000 638.8026 1893.2552 1837.5582 101.1479 -212909.3097 18362.1177 0.0000 0.0000 34559.9357 -155516.4924 299.1880 -190076.4281 -155415.7815 299.3983 50.3385 78.8359 562936.7875 3.3415 3.3538 PRESSURE: 6272000 65.561 -180.666 -75.7511 -180.666 -93.5702 56.0924 -75.7514 56.0906 139.241 GPRESSURE: 6272000 75.6086 -130.864 -157.17 -154.004 0.081822 81.1633 3.12272 64.4842 144.861 PRESSAVG: 6272000 53.9896 -21.3501 -10.0998 -21.3501 -24.2293 -6.25849 -10.0997 -6.25855 -19.7206 GPRESSAVG: 6272000 53.8215 -21.5795 -9.97071 -20.8758 -24.1548 -6.4235 -10.2993 -5.85827 -19.4864 TIMING: 6272000 CPU: 16496, 0.00260692/step Wall: 16496, 0.00260692/step, 2.69961 hours remaining, 210.789062 MB of memory in use. ENERGY: 6272000 645.8928 1912.3277 1868.3540 104.1690 -213089.1294 18331.4246 0.0000 0.0000 34601.9099 -155625.0515 299.5514 -190226.9614 -155527.1659 299.9038 37.0771 73.5171 561715.1079 3.3466 3.3934 LDB: ============= START OF LOAD BALANCING ============== 16500.1 LDB: ============== END OF LOAD BALANCING =============== 16500.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16500.1 LDB: ============= START OF LOAD BALANCING ============== 16500.4 LDB: Largest compute 5798 load 0.024760 is 20.6% of average load 0.120466 LDB: Average compute 0.001366 is 1.1% of average load 0.120466 LDB: TIME 16500.4 LOAD: AVG 0.120466 MAX 0.171048 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.207 MB LDB: TIME 16500.4 LOAD: AVG 0.120466 MAX 0.171048 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.277 MB LDB: TIME 16500.4 LOAD: AVG 0.120466 MAX 0.171048 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16500.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16500.4 PRESSURE: 6273000 122.326 -25.4248 -21.4076 -25.4244 76.6582 129.712 -21.4062 129.712 -32.2016 GPRESSURE: 6273000 150.846 -21.1326 8.21555 -2.4909 48.9628 225.511 -24.9029 18.1073 65.1192 PRESSAVG: 6273000 20.6343 -5.76919 18.9248 -5.76919 -17.0836 -29.7788 18.9248 -29.7788 -13.0173 GPRESSAVG: 6273000 21.0785 -5.8419 18.8399 -6.26211 -17.1667 -29.4961 18.867 -29.5355 -13.2805 TIMING: 6273000 CPU: 16498.6, 0.00261734/step Wall: 16498.6, 0.00261734/step, 2.70968 hours remaining, 212.261719 MB of memory in use. ENERGY: 6273000 680.0342 1888.5190 1848.8163 108.0206 -213371.1764 18315.8591 0.0000 0.0000 34667.1437 -155862.7836 300.1161 -190529.9273 -155760.7755 298.7457 55.5942 88.3093 561629.4758 -3.1556 -3.1229 PRESSURE: 6274000 -130.189 -201.68 -99.6688 -201.679 66.5932 181.99 -99.6695 181.988 -86.785 GPRESSURE: 6274000 -44.901 -225.608 -65.2756 -161.429 91.2973 191.036 -51.9042 159.767 -97.1854 PRESSAVG: 6274000 23.6335 2.47931 -9.33548 2.47929 1.48856 12.2967 -9.33552 12.2966 -13.4244 GPRESSAVG: 6274000 23.8929 2.22732 -9.55456 3.09773 1.78153 12.1181 -9.16138 12.1219 -13.5995 TIMING: 6274000 CPU: 16501.2, 0.00260484/step Wall: 16501.2, 0.00260484/step, 2.69601 hours remaining, 212.460938 MB of memory in use. ENERGY: 6274000 635.3808 1893.6037 1858.3428 104.4630 -213461.9455 18410.1353 0.0000 0.0000 34518.0021 -156042.0178 298.8250 -190560.0199 -155951.6116 299.1244 -50.1268 -16.9297 562421.7416 3.8992 4.0250 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6275000 WRITING COORDINATES TO RESTART FILE AT STEP 6275000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6275000 237.485 41.227 -48.9226 41.2274 94.6102 142.798 -48.9225 142.799 139.271 GPRESSURE: 6275000 313.603 23.4884 -105.08 59.3192 99.3462 81.1709 -93.8442 64.6215 153.689 PRESSAVG: 6275000 6.83282 -16.8755 -28.9193 -16.8755 22.4176 15.3288 -28.9193 15.3287 -5.39739 GPRESSAVG: 6275000 6.75595 -16.66 -28.6005 -17.0169 22.3376 14.9946 -29.2307 15.3259 -5.20002 TIMING: 6275000 CPU: 16503.8, 0.00262481/step Wall: 16503.8, 0.00262481/step, 2.71595 hours remaining, 212.460938 MB of memory in use. ENERGY: 6275000 659.4643 1869.1247 1873.9922 117.6102 -213604.0130 18735.3732 0.0000 0.0000 34491.6647 -155856.7838 298.5970 -190348.4484 -155767.0420 298.6784 157.1222 188.8793 562954.3617 7.9510 7.9645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6275000 WRITING VELOCITIES TO RESTART FILE AT STEP 6275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6276000 88.3326 7.74646 78.3292 7.74591 -95.5208 2.9608 78.3287 2.96146 -310.738 GPRESSURE: 6276000 113.868 42.8983 45.6357 -7.73063 -35.5791 -23.7202 24.2368 96.6508 -291.841 PRESSAVG: 6276000 15.751 -6.7717 -1.02239 -6.77173 17.9891 22.5115 -1.02244 22.5115 -11.3549 GPRESSAVG: 6276000 15.6481 -6.90613 -0.962705 -6.56558 18.0013 22.5842 -1.00835 22.4374 -11.1749 TIMING: 6276000 CPU: 16506.4, 0.00262079/step Wall: 16506.4, 0.00262079/step, 2.71106 hours remaining, 212.460938 MB of memory in use. ENERGY: 6276000 644.0434 1912.1022 1844.7992 111.4009 -212993.5264 18018.7293 0.0000 0.0000 34705.3739 -155757.0776 300.4471 -190462.4515 -155663.7359 298.9024 -105.9754 -71.1841 560322.5223 7.4617 7.4915 LDB: ============= START OF LOAD BALANCING ============== 16510.6 LDB: ============== END OF LOAD BALANCING =============== 16510.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16510.6 LDB: ============= START OF LOAD BALANCING ============== 16510.8 LDB: Largest compute 5798 load 0.025299 is 21.0% of average load 0.120337 LDB: Average compute 0.001364 is 1.1% of average load 0.120337 LDB: TIME 16510.8 LOAD: AVG 0.120337 MAX 0.17392 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 16510.8 LOAD: AVG 0.120337 MAX 0.17392 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.41 MB LDB: TIME 16510.8 LOAD: AVG 0.120337 MAX 0.17392 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.41 MB LDB: ============== END OF LOAD BALANCING =============== 16510.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16510.8 PRESSURE: 6277000 -197.514 150.488 38.4314 150.489 -45.5862 -40.6621 38.4302 -40.6624 97.5438 GPRESSURE: 6277000 -187.585 169.525 -12.7254 148.112 35.6567 17.1549 62.2422 -21.9076 100.502 PRESSAVG: 6277000 25.7428 8.66413 -2.29326 8.66412 8.06746 -24.1587 -2.29328 -24.1587 -13.6631 GPRESSAVG: 6277000 25.5662 8.88573 -2.15314 8.59574 7.92831 -23.7324 -2.1508 -24.2184 -13.5221 TIMING: 6277000 CPU: 16509, 0.00262703/step Wall: 16509, 0.00262703/step, 2.71679 hours remaining, 212.808594 MB of memory in use. ENERGY: 6277000 655.9824 1912.9487 1851.5664 98.9572 -212822.5030 18179.2215 0.0000 0.0000 34548.1092 -155575.7177 299.0856 -190123.8269 -155489.0084 299.8485 -48.5187 -17.1418 561417.5334 6.7157 6.6575 PRESSURE: 6278000 -165.694 64.7738 76.1442 64.7726 -27.9076 113.069 76.1443 113.069 -204.017 GPRESSURE: 6278000 -98.7642 95.1576 24.5831 62.5905 -7.16164 24.4704 99.8154 171.636 -191.396 PRESSAVG: 6278000 0.733709 21.004 36.2744 21.004 -3.50078 10.3747 36.2744 10.3748 6.19983 GPRESSAVG: 6278000 0.795751 20.8596 35.9197 20.9527 -3.57368 10.3361 36.401 10.5182 6.17899 TIMING: 6278000 CPU: 16511.7, 0.00260675/step Wall: 16511.7, 0.00260675/step, 2.69509 hours remaining, 212.878906 MB of memory in use. ENERGY: 6278000 645.1934 1850.2379 1858.4912 92.8686 -212486.8681 17822.2191 0.0000 0.0000 34813.4901 -155404.3680 301.3831 -190217.8580 -155308.6507 299.6850 -132.5396 -99.1072 561972.5088 1.1443 1.1337 PRESSURE: 6279000 49.7203 -72.8307 0.775978 -72.8305 7.65282 -61.7702 0.775549 -61.7698 -98.8783 GPRESSURE: 6279000 55.4582 -63.4602 -51.2099 -146.335 49.7294 -63.1267 3.03055 -27.3588 -36.1882 PRESSAVG: 6279000 7.67241 -12.8725 -13.407 -12.8725 2.93786 -15.2126 -13.407 -15.2126 -9.3901 GPRESSAVG: 6279000 7.78669 -12.3458 -13.5494 -12.8901 2.77658 -15.2899 -13.6722 -15.0161 -9.62969 TIMING: 6279000 CPU: 16514.3, 0.00260921/step Wall: 16514.3, 0.00260921/step, 2.69691 hours remaining, 212.878906 MB of memory in use. ENERGY: 6279000 635.2262 1820.9092 1858.8040 112.9557 -213035.7797 18291.5013 0.0000 0.0000 34479.3392 -155837.0441 298.4903 -190316.3833 -155737.5196 299.9400 -13.8350 22.9998 561669.7588 0.4067 0.3112 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6280000 WRITING COORDINATES TO RESTART FILE AT STEP 6280000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6280000 -231.641 -186.759 -40.8097 -186.759 97.4319 13.1366 -40.8098 13.1359 160.3 GPRESSURE: 6280000 -183.816 -195.668 -6.5708 -85.1099 140.027 11.3012 -105.74 63.8737 177.485 PRESSAVG: 6280000 -27.8081 -63.3673 -15.4135 -63.3672 -15.3147 -18.0209 -15.4135 -18.0209 28.0124 GPRESSAVG: 6280000 -27.8234 -63.3101 -15.6744 -63.2032 -15.4156 -18.3411 -15.3205 -17.9411 28.0652 TIMING: 6280000 CPU: 16517, 0.00276922/step Wall: 16517, 0.00276922/step, 2.86153 hours remaining, 212.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6280000 647.9880 1889.9171 1832.1651 106.6843 -213116.7782 18270.0266 0.0000 0.0000 34512.7246 -155857.2724 298.7793 -190369.9970 -155763.0347 298.5248 8.6969 44.5654 562583.1153 -5.0368 -5.0579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6280000 WRITING VELOCITIES TO RESTART FILE AT STEP 6280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16521.2 LDB: ============== END OF LOAD BALANCING =============== 16521.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16521.2 LDB: ============= START OF LOAD BALANCING ============== 16521.5 LDB: Largest compute 5798 load 0.025800 is 21.4% of average load 0.120410 LDB: Average compute 0.001370 is 1.1% of average load 0.120410 LDB: TIME 16521.5 LOAD: AVG 0.12041 MAX 0.174146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 16521.5 LOAD: AVG 0.12041 MAX 0.174146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 16521.5 LOAD: AVG 0.12041 MAX 0.174146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16521.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16521.5 PRESSURE: 6281000 102.641 16.1548 142.99 16.1553 238.432 38.5903 142.99 38.5901 -64.6051 GPRESSURE: 6281000 98.3038 33.3961 170.076 -59.3331 253.155 109.793 119.365 -11.6028 18.4777 PRESSAVG: 6281000 15.0838 0.813792 -1.19704 0.813823 -29.8307 -12.3068 -1.19706 -12.3068 25.3653 GPRESSAVG: 6281000 15.1281 0.804554 -0.455304 0.824442 -30.0393 -12.0933 -1.27439 -12.5929 25.4064 TIMING: 6281000 CPU: 16519.7, 0.00263466/step Wall: 16519.7, 0.00263466/step, 2.72175 hours remaining, 211.585938 MB of memory in use. ENERGY: 6281000 636.9795 1920.9604 1834.2345 107.2839 -213035.0393 18414.4972 0.0000 0.0000 34506.9937 -155614.0901 298.7297 -190121.0838 -155521.8722 299.4569 92.1560 123.3123 562816.6667 3.5394 3.4984 PRESSURE: 6282000 127.933 126.031 146.719 126.031 -32.4088 229.529 146.718 229.529 -206.823 GPRESSURE: 6282000 219.901 28.3652 125.268 164.574 -0.191281 182.736 184.597 279.454 -225.172 PRESSAVG: 6282000 16.0041 -11.7013 7.57192 -11.7013 -29.2859 1.8795 7.57191 1.87946 24.3458 GPRESSAVG: 6282000 16.1474 -11.9982 7.45042 -11.4933 -29.3608 1.97516 7.60266 1.86394 24.0329 TIMING: 6282000 CPU: 16522.3, 0.00260903/step Wall: 16522.3, 0.00260903/step, 2.69455 hours remaining, 211.585938 MB of memory in use. ENERGY: 6282000 622.8700 1839.9657 1862.4962 124.1022 -212902.0047 18070.6183 0.0000 0.0000 34532.6508 -155849.3014 298.9518 -190381.9522 -155752.9280 298.9313 -37.0994 -1.8210 561986.8949 3.6880 3.6065 PRESSURE: 6283000 -206.122 -58.6941 60.2018 -58.695 214.046 -95.8037 60.2007 -95.8031 -223.058 GPRESSURE: 6283000 -187.218 -62.2611 4.1538 -82.396 283.258 -206.305 185.925 -124.721 -214.166 PRESSAVG: 6283000 -35.0716 0.140653 19.161 0.140705 8.51785 -9.04856 19.161 -9.04853 37.5921 GPRESSAVG: 6283000 -35.3528 0.691063 19.4382 -0.47963 8.47358 -9.12336 18.8786 -8.98191 37.6522 TIMING: 6283000 CPU: 16524.9, 0.00261592/step Wall: 16524.9, 0.00261592/step, 2.70093 hours remaining, 211.585938 MB of memory in use. ENERGY: 6283000 659.7121 1896.3343 1863.4097 111.9206 -213126.2977 18100.7241 0.0000 0.0000 34479.3012 -156014.8957 298.4900 -190494.1969 -155917.8619 298.3630 -71.7113 -39.3754 561110.0735 3.6795 3.5910 PRESSURE: 6284000 239.132 -150.122 -140.105 -150.121 -3.96313 -80.4917 -140.105 -80.4909 -8.34141 GPRESSURE: 6284000 248.02 -180.618 -125.57 -147.003 18.3674 -114.339 -190.782 -134.872 61.1795 PRESSAVG: 6284000 -3.29648 -9.7378 -27.7331 -9.73778 1.89952 -1.60776 -27.7331 -1.60777 10.8727 GPRESSAVG: 6284000 -3.16418 -10.1917 -27.8449 -9.53418 2.05972 -1.65402 -27.3529 -1.74979 10.6957 TIMING: 6284000 CPU: 16527.5, 0.00261027/step Wall: 16527.5, 0.00261027/step, 2.69438 hours remaining, 211.585938 MB of memory in use. ENERGY: 6284000 655.1734 1843.7346 1854.1685 100.9441 -213182.7792 18377.8285 0.0000 0.0000 34259.1668 -156091.7633 296.5842 -190350.9301 -155994.7378 298.5461 75.6091 109.1888 560866.3739 3.1586 3.1971 LDB: ============= START OF LOAD BALANCING ============== 16531.6 LDB: ============== END OF LOAD BALANCING =============== 16531.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16531.6 LDB: ============= START OF LOAD BALANCING ============== 16531.9 LDB: Largest compute 5798 load 0.026433 is 22.0% of average load 0.120371 LDB: Average compute 0.001370 is 1.1% of average load 0.120371 LDB: TIME 16531.9 LOAD: AVG 0.120371 MAX 0.168359 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.52 MB LDB: TIME 16531.9 LOAD: AVG 0.120371 MAX 0.168359 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 16531.9 LOAD: AVG 0.120371 MAX 0.168359 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16531.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16531.9 PRESSURE: 6285000 -246.2 45.6936 -51.7396 45.6929 69.4185 39.7365 -51.74 39.7376 278.457 GPRESSURE: 6285000 -210.183 23.1599 -125.672 120.516 144.239 23.7427 -71.9523 46.094 270.17 PRESSAVG: 6285000 -30.5413 4.57159 -29.158 4.5716 9.33629 10.0193 -29.158 10.0194 45.1002 GPRESSAVG: 6285000 -30.4994 4.51181 -29.1069 4.55253 9.09567 10.1355 -29.5246 10.1769 45.3709 TIMING: 6285000 CPU: 16530.1, 0.00262207/step Wall: 16530.1, 0.00262207/step, 2.70583 hours remaining, 210.484375 MB of memory in use. ENERGY: 6285000 644.1754 1897.2920 1853.5034 111.8916 -213097.7372 18359.8938 0.0000 0.0000 34783.9484 -155447.0326 301.1273 -190230.9810 -155350.9817 299.5184 33.8919 68.0752 561902.0303 7.9651 7.9890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6285000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6285000 WRITING COORDINATES TO RESTART FILE AT STEP 6285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6286000 34.7971 -54.6192 -84.2946 -54.6186 -145.113 -79.5681 -84.2959 -79.5689 -65.5992 GPRESSURE: 6286000 99.8421 -67.1779 -128.126 -62.8144 -136.786 -117.111 -65.4628 59.274 -17.8131 PRESSAVG: 6286000 5.38189 -14.3334 6.07482 -14.3334 -25.4351 15.5662 6.07484 15.5662 12.7976 GPRESSAVG: 6286000 5.48488 -14.3052 5.76378 -14.5652 -25.5781 15.8004 6.46253 15.6278 12.7495 TIMING: 6286000 CPU: 16532.7, 0.00262679/step Wall: 16532.7, 0.00262679/step, 2.70998 hours remaining, 210.687500 MB of memory in use. ENERGY: 6286000 653.4256 1897.9351 1858.1715 116.4917 -212908.9346 18288.2808 0.0000 0.0000 34567.0440 -155527.5858 299.2496 -190094.6298 -155427.4417 300.0024 -58.6383 -18.2523 563419.5626 -2.4185 -2.4479 PRESSURE: 6287000 -43.2078 -160.415 3.40143 -160.414 95.279 -81.5299 3.40222 -81.5287 193.291 GPRESSURE: 6287000 -27.5614 -129.419 -56.1845 -173.646 156.979 -93.5737 52.3973 -55.9369 212.869 PRESSAVG: 6287000 5.74162 9.53819 -18.2378 9.53822 -21.144 14.744 -18.2378 14.7439 13.7287 GPRESSAVG: 6287000 5.42671 9.72449 -18.0123 9.63205 -20.9944 14.7974 -18.3625 14.6699 13.7631 TIMING: 6287000 CPU: 16535.4, 0.00260875/step Wall: 16535.4, 0.00260875/step, 2.69063 hours remaining, 210.687500 MB of memory in use. ENERGY: 6287000 621.0220 1870.2663 1861.9877 100.8295 -212508.2306 18482.8169 0.0000 0.0000 34355.8125 -155215.4956 297.4209 -189571.3081 -155127.9007 300.2202 81.7875 114.0956 564607.5089 -0.5579 -0.6016 PRESSURE: 6288000 -66.9915 19.5694 -28.6219 19.569 -131.626 -29.1084 -28.621 -29.1085 -220.128 GPRESSURE: 6288000 -39.8828 25.6892 -84.6364 19.795 -115.559 15.4431 35.2089 -60.7032 -170.775 PRESSAVG: 6288000 11.0898 -17.2916 7.54349 -17.2916 37.0766 20.763 7.54349 20.763 -53.7833 GPRESSAVG: 6288000 11.2424 -17.5001 7.14167 -17.4971 37.0951 20.4237 7.84277 20.8971 -54.0161 TIMING: 6288000 CPU: 16538, 0.00261346/step Wall: 16538, 0.00261346/step, 2.69477 hours remaining, 210.687500 MB of memory in use. ENERGY: 6288000 650.1016 1837.5735 1813.1924 105.3819 -212533.3897 18133.6993 0.0000 0.0000 34705.6325 -155287.8085 300.4493 -189993.4410 -155193.5806 300.1037 -139.5820 -108.7387 563751.6681 -1.8723 -1.8928 LDB: ============= START OF LOAD BALANCING ============== 16542.1 LDB: ============== END OF LOAD BALANCING =============== 16542.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16542.1 LDB: ============= START OF LOAD BALANCING ============== 16542.4 LDB: Largest compute 5798 load 0.026232 is 21.8% of average load 0.120397 LDB: Average compute 0.001369 is 1.1% of average load 0.120397 LDB: TIME 16542.4 LOAD: AVG 0.120397 MAX 0.173566 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 16542.4 LOAD: AVG 0.120397 MAX 0.173566 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.082 MB LDB: TIME 16542.4 LOAD: AVG 0.120397 MAX 0.173566 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.082 MB LDB: ============== END OF LOAD BALANCING =============== 16542.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16542.4 PRESSURE: 6289000 -106.421 -29.6911 -4.22307 -29.6899 -349.404 63.2419 -4.22424 63.2427 -94.1643 GPRESSURE: 6289000 -112.659 81.6604 7.94136 -36.8448 -296.275 34.4399 -45.575 71.999 -44.0167 PRESSAVG: 6289000 -14.713 -9.97023 -22.5721 -9.97025 -7.56159 -11.906 -22.5721 -11.906 14.3863 GPRESSAVG: 6289000 -14.6749 -10.1472 -22.113 -9.43573 -7.67804 -11.6374 -22.7312 -12.0035 14.2032 TIMING: 6289000 CPU: 16540.6, 0.00261843/step Wall: 16540.6, 0.00261843/step, 2.69916 hours remaining, 210.757812 MB of memory in use. ENERGY: 6289000 614.5333 1863.6227 1841.8558 110.3939 -212330.6212 17861.6034 0.0000 0.0000 34684.2733 -155354.3388 300.2644 -190038.6121 -155249.9131 299.9487 -183.3295 -150.9833 564928.2136 -2.6294 -2.7166 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6290000 WRITING COORDINATES TO RESTART FILE AT STEP 6290000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6290000 -100.513 -38.9295 66.3908 -38.9309 -33.7415 -195.502 66.3896 -195.502 112.919 GPRESSURE: 6290000 -42.3145 -9.09214 131.225 -74.8267 26.2788 -184.72 80.5127 -190.632 93.457 PRESSAVG: 6290000 -40.3578 -24.6706 1.98861 -24.6706 3.14561 -19.6205 1.9886 -19.6205 44.8329 GPRESSAVG: 6290000 -40.3348 -24.6814 1.90724 -25.1735 3.30802 -19.556 2.23182 -19.3732 44.7787 TIMING: 6290000 CPU: 16543.2, 0.00262839/step Wall: 16543.2, 0.00262839/step, 2.7087 hours remaining, 210.957031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6290000 620.2122 1863.6926 1815.3368 106.0042 -212399.7689 17911.4620 0.0000 0.0000 34543.6537 -155539.4075 299.0471 -190083.0612 -155444.3924 300.5905 -7.1117 25.8071 561441.5858 2.5403 2.5840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6290000 WRITING VELOCITIES TO RESTART FILE AT STEP 6290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6291000 -62.4221 58.2942 -61.1674 58.2932 38.5742 4.58489 -61.1683 4.58547 -10.4519 GPRESSURE: 6291000 -4.28381 51.924 -65.5105 135.962 63.2858 59.9978 -14.919 -1.92491 12.1975 PRESSAVG: 6291000 9.58478 3.89368 -9.29078 3.89367 -12.0822 -41.1978 -9.29076 -41.1978 -12.3128 GPRESSAVG: 6291000 9.39188 3.82824 -9.42977 4.30213 -12.127 -41.1633 -8.88277 -40.9362 -12.1949 TIMING: 6291000 CPU: 16545.8, 0.00260921/step Wall: 16545.8, 0.00260921/step, 2.68821 hours remaining, 210.957031 MB of memory in use. ENERGY: 6291000 634.8751 1856.7034 1838.7478 107.0448 -213012.9083 18256.5759 0.0000 0.0000 34803.3128 -155515.6483 301.2950 -190318.9611 -155427.9896 300.1152 -11.4333 23.7332 563447.2644 -4.9367 -4.9767 PRESSURE: 6292000 -120.952 -162.046 76.6493 -162.046 -164.335 128.092 76.6503 128.095 -22.5409 GPRESSURE: 6292000 -81.2312 -113.869 94.7302 -226.947 -133.08 127.008 105.41 63.8002 -3.64034 PRESSAVG: 6292000 19.3406 5.64643 1.66129 5.64643 38.1167 10.8619 1.6613 10.8619 -66.2306 GPRESSAVG: 6292000 19.1885 5.77786 2.02767 5.17002 38.1547 10.9627 1.42182 10.3117 -66.3126 TIMING: 6292000 CPU: 16548.4, 0.00260524/step Wall: 16548.4, 0.00260524/step, 2.6834 hours remaining, 210.957031 MB of memory in use. ENERGY: 6292000 632.6665 1902.2222 1839.2612 110.0537 -212883.9444 18115.0190 0.0000 0.0000 34542.9380 -155741.7838 299.0409 -190284.7218 -155647.6503 299.4780 -102.6091 -72.6507 562481.7165 -2.9244 -2.9898 LDB: ============= START OF LOAD BALANCING ============== 16552.6 LDB: ============== END OF LOAD BALANCING =============== 16552.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16552.6 LDB: ============= START OF LOAD BALANCING ============== 16552.8 LDB: Largest compute 5798 load 0.026967 is 22.4% of average load 0.120372 LDB: Average compute 0.001377 is 1.1% of average load 0.120372 LDB: TIME 16552.8 LOAD: AVG 0.120372 MAX 0.171816 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 16552.8 LOAD: AVG 0.120372 MAX 0.171816 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 16552.8 LOAD: AVG 0.120372 MAX 0.171816 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16552.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16552.9 PRESSURE: 6293000 45.5122 -34.0928 84.6639 -34.0938 -45.0485 -34.9172 84.6636 -34.9174 256.727 GPRESSURE: 6293000 55.4534 -7.30398 46.9791 -22.5978 27.8408 -10.1762 184.386 13.5687 270.351 PRESSAVG: 6293000 12.4221 -15.4295 41.3261 -15.4295 19.8104 14.1697 41.3262 14.1697 -34.8437 GPRESSAVG: 6293000 12.4235 -15.2667 41.4684 -15.3272 20.0689 13.7523 41.4281 14.7532 -34.9337 TIMING: 6293000 CPU: 16551.1, 0.00263255/step Wall: 16551.1, 0.00263255/step, 2.7108 hours remaining, 211.527344 MB of memory in use. ENERGY: 6293000 635.5683 1864.4592 1840.6607 95.9507 -212671.5791 18188.1597 0.0000 0.0000 34695.2140 -155351.5665 300.3591 -190046.7805 -155253.5394 299.6366 85.7301 117.8818 561425.8929 -0.8704 -0.8138 PRESSURE: 6294000 -66.6762 -65.6097 97.5815 -65.6105 -362.375 96.0046 97.581 96.0054 -268.13 GPRESSURE: 6294000 21.2688 -22.9189 150.052 -125.945 -367.342 134.211 99.838 160.658 -255.597 PRESSAVG: 6294000 -10.2808 -9.52945 7.86898 -9.52949 21.1894 -1.77554 7.869 -1.77551 -5.46208 GPRESSAVG: 6294000 -10.1937 -9.55042 8.01778 -9.54436 21.1959 -1.23347 7.52285 -2.04213 -5.57677 TIMING: 6294000 CPU: 16553.7, 0.00260475/step Wall: 16553.7, 0.00260474/step, 2.68144 hours remaining, 211.527344 MB of memory in use. ENERGY: 6294000 648.9672 1885.8286 1834.4083 106.3579 -212747.4661 17916.1283 0.0000 0.0000 34581.4192 -155774.3565 299.3740 -190355.7757 -155683.9384 300.4795 -232.3937 -200.5568 562022.7007 1.8155 1.8085 PRESSURE: 6295000 -54.4546 -43.5743 16.3458 -43.5738 90.4874 -22.326 16.3452 -22.3258 -214.248 GPRESSURE: 6295000 -46.3987 -66.2248 -15.8675 -113.267 112.33 -20.3956 54.0893 -14.8074 -144.543 PRESSAVG: 6295000 0.718638 20.3801 4.04268 20.3802 46.3843 28.1006 4.0427 28.1006 -25.8649 GPRESSAVG: 6295000 0.762538 20.2582 3.74281 20.4754 46.1791 27.7496 4.3906 28.2996 -25.6338 TIMING: 6295000 CPU: 16556.3, 0.00261231/step Wall: 16556.3, 0.00261231/step, 2.6885 hours remaining, 211.527344 MB of memory in use. ENERGY: 6295000 647.7661 1897.5740 1829.9347 108.8128 -212650.2255 18100.4007 0.0000 0.0000 34390.1764 -155675.5607 297.7184 -190065.7371 -155583.2565 299.2249 -59.4050 -26.2041 561231.8933 7.0794 7.1026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6295000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6295000 WRITING COORDINATES TO RESTART FILE AT STEP 6295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6296000 -133.955 -118.28 -122.035 -118.281 57.5197 -100.958 -122.034 -100.956 -6.97541 GPRESSURE: 6296000 -149.433 -67.496 -112.423 -101.525 122.082 4.39527 -42.9786 -45.3103 51.2361 PRESSAVG: 6296000 1.37852 17.6064 -23.5237 17.6064 13.1035 9.88541 -23.5237 9.88547 -2.63994 GPRESSAVG: 6296000 1.22248 17.6772 -23.2865 17.5001 13.4294 10.3055 -23.6818 9.47245 -2.76278 TIMING: 6296000 CPU: 16559.1, 0.00278794/step Wall: 16559.1, 0.00278794/step, 2.86848 hours remaining, 211.527344 MB of memory in use. ENERGY: 6296000 623.9240 1938.8245 1800.0470 105.4633 -213052.2355 18161.2925 0.0000 0.0000 34588.7831 -155833.9011 299.4378 -190422.6842 -155745.6819 299.0527 -27.8035 7.9616 561716.4816 3.9474 3.9630 LDB: ============= START OF LOAD BALANCING ============== 16563.2 LDB: ============== END OF LOAD BALANCING =============== 16563.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16563.2 LDB: ============= START OF LOAD BALANCING ============== 16563.5 LDB: Largest compute 5798 load 0.026132 is 21.7% of average load 0.120299 LDB: Average compute 0.001369 is 1.1% of average load 0.120299 LDB: TIME 16563.5 LOAD: AVG 0.120299 MAX 0.17124 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.914 MB LDB: TIME 16563.5 LOAD: AVG 0.120299 MAX 0.17124 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.918 MB LDB: TIME 16563.5 LOAD: AVG 0.120299 MAX 0.17124 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16563.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 16563.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 6297000 -52.5818 -208.87 -3.73384 -208.87 31.099 -78.2192 -3.73417 -78.2193 -58.6503 GPRESSURE: 6297000 -42.601 -213.129 -30.8681 -165.132 55.0327 -61.8498 -3.11711 -73.5638 0.522933 PRESSAVG: 6297000 -27.3799 -7.71989 -1.69152 -7.71989 20.6397 -11.9788 -1.69153 -11.9789 -6.07201 GPRESSAVG: 6297000 -27.6467 -8.04462 -2.1017 -7.69586 20.6841 -12.1124 -1.51856 -11.5423 -5.76082 TIMING: 6297000 CPU: 16561.7, 0.00262625/step Wall: 16561.7, 0.00262625/step, 2.70139 hours remaining, 210.558594 MB of memory in use. ENERGY: 6297000 665.4247 1906.2619 1845.3762 108.6255 -212854.1555 18249.3867 0.0000 0.0000 34334.7421 -155744.3383 297.2385 -190079.0804 -155653.8620 299.2151 -26.7110 4.3182 561834.9933 -4.2707 -4.2412 PRESSURE: 6298000 -38.6545 -119.181 -96.7667 -119.18 130.835 7.52225 -96.7663 7.52249 -105.135 GPRESSURE: 6298000 -12.1383 -105.887 -166.804 -109.456 145.574 5.83192 -56.9714 53.8586 -51.2326 PRESSAVG: 6298000 10.436 3.83192 -9.25784 3.8319 0.661461 19.2053 -9.25786 19.2053 -5.11581 GPRESSAVG: 6298000 10.6864 3.82237 -8.86345 3.59205 0.562486 19.1256 -9.51084 18.9327 -5.11179 TIMING: 6298000 CPU: 16564.3, 0.00261838/step Wall: 16564.3, 0.00261838/step, 2.69256 hours remaining, 210.757812 MB of memory in use. ENERGY: 6298000 643.2174 1874.5062 1843.3239 107.9181 -213061.3386 18391.0387 0.0000 0.0000 34603.8475 -155597.4868 299.5682 -190201.3343 -155502.2008 299.1054 -4.3181 27.4012 563380.9053 1.9939 2.0457 PRESSURE: 6299000 71.7026 33.061 148.549 33.06 -52.46 193.461 148.549 193.46 170.13 GPRESSURE: 6299000 123.562 36.9733 104.69 11.2987 -20.5179 151.821 195.098 181.724 194.759 PRESSAVG: 6299000 -0.04932 -38.1887 -4.25799 -38.1887 4.75291 1.73408 -4.258 1.73407 -24.7006 GPRESSAVG: 6299000 -0.0195193 -37.6949 -4.42722 -38.6095 4.79549 1.29547 -3.71318 2.16706 -24.398 TIMING: 6299000 CPU: 16566.9, 0.00260775/step Wall: 16566.9, 0.00260775/step, 2.68091 hours remaining, 210.757812 MB of memory in use. ENERGY: 6299000 646.0432 1868.6502 1830.1076 112.2596 -212765.7969 18218.6691 0.0000 0.0000 34802.5229 -155287.5443 301.2881 -190090.0672 -155194.0997 299.9301 63.1242 99.2675 561035.0975 -6.6657 -6.5407 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6300000 WRITING COORDINATES TO RESTART FILE AT STEP 6300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6300000 -115.211 -32.1322 6.03158 -32.1324 -100.121 -1.06178 6.03149 -1.05937 -282.226 GPRESSURE: 6300000 -73.1321 -22.5017 60.3694 -96.1925 -36.2172 -45.3474 13.2241 53.7749 -289.471 PRESSAVG: 6300000 -1.87693 7.37158 28.4275 7.37162 35.1848 5.21227 28.4275 5.21224 -24.3848 GPRESSAVG: 6300000 -1.91789 6.71013 28.6303 8.10786 35.1908 5.47306 28.2159 5.1214 -24.4122 TIMING: 6300000 CPU: 16570, 0.00309687/step Wall: 16570, 0.00309687/step, 3.18289 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6300000 614.9932 1897.8456 1818.3444 118.1379 -212632.5538 17959.6201 0.0000 0.0000 34682.2444 -155541.3683 300.2469 -190223.6127 -155450.7550 300.3345 -165.8525 -132.9402 563020.4546 2.9744 2.9536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300000 WRITING VELOCITIES TO RESTART FILE AT STEP 6300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16574.2 LDB: ============== END OF LOAD BALANCING =============== 16574.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16574.2 LDB: ============= START OF LOAD BALANCING ============== 16574.4 LDB: Largest compute 5798 load 0.025468 is 21.2% of average load 0.120351 LDB: Average compute 0.001375 is 1.1% of average load 0.120351 LDB: TIME 16574.5 LOAD: AVG 0.120351 MAX 0.173289 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.352 MB LDB: TIME 16574.5 LOAD: AVG 0.120351 MAX 0.173289 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: TIME 16574.5 LOAD: AVG 0.120351 MAX 0.173289 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: ============== END OF LOAD BALANCING =============== 16574.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16574.5 PRESSURE: 6301000 -221.883 -154.752 -54.5254 -154.751 293.263 54.4895 -54.5266 54.491 -29.1996 GPRESSURE: 6301000 -214.555 -156.917 27.5318 -115.869 311.427 42.8929 -158.978 118.791 39.766 PRESSAVG: 6301000 -28.9193 -20.4485 18.1592 -20.4485 25.2682 24.6218 18.1592 24.6218 -0.0625813 GPRESSAVG: 6301000 -28.8032 -19.8688 17.7748 -21.1099 25.0514 24.4349 18.6233 24.2187 -0.026857 TIMING: 6301000 CPU: 16572.7, 0.00264646/step Wall: 16572.7, 0.00264646/step, 2.71923 hours remaining, 212.980469 MB of memory in use. ENERGY: 6301000 621.6609 1900.5009 1820.4532 101.7159 -212788.7320 18172.6718 0.0000 0.0000 34747.6647 -155424.0647 300.8132 -190171.7293 -155328.9324 299.8647 14.0600 45.5461 562545.5783 -1.2379 -1.2595 PRESSURE: 6302000 31.216 39.8088 89.8214 39.8087 203.137 186.07 89.8204 186.069 133.263 GPRESSURE: 6302000 43.2413 31.7215 51.39 32.1273 251.345 209.781 51.7128 112.003 161.917 PRESSAVG: 6302000 -9.94359 2.79617 -4.95255 2.79617 18.4937 -10.7304 -4.95255 -10.7303 -8.84159 GPRESSAVG: 6302000 -10.2984 2.605 -5.01243 3.34919 18.6095 -10.7746 -5.44098 -10.3425 -8.62312 TIMING: 6302000 CPU: 16575.3, 0.00261526/step Wall: 16575.3, 0.00261526/step, 2.68645 hours remaining, 213.441406 MB of memory in use. ENERGY: 6302000 609.0267 1887.6585 1888.1140 101.0126 -212815.4531 18268.4205 0.0000 0.0000 34488.2784 -155572.9425 298.5677 -190061.2208 -155473.7343 299.3244 122.5389 152.1677 563771.2418 -0.0971 -0.1040 PRESSURE: 6303000 -127.534 -37.3213 156.457 -37.3224 0.473827 -104.077 156.457 -104.078 -170.109 GPRESSURE: 6303000 -59.4603 -9.1394 189.271 -76.4786 12.8136 -130.433 49.5965 -71.6157 -169.628 PRESSAVG: 6303000 16.8328 -17.5284 -5.03506 -17.5285 15.4629 -2.34148 -5.03506 -2.34148 -25.3113 GPRESSAVG: 6303000 17.0948 -17.8752 -4.63499 -17.4762 15.485 -2.51455 -5.02211 -2.23585 -25.7164 TIMING: 6303000 CPU: 16577.9, 0.00260708/step Wall: 16577.9, 0.00260708/step, 2.67733 hours remaining, 213.441406 MB of memory in use. ENERGY: 6303000 645.3650 1876.6424 1848.7637 111.8365 -212877.0741 18037.3119 0.0000 0.0000 34550.4997 -155806.6549 299.1063 -190357.1545 -155712.8906 299.9319 -99.0565 -72.0917 562194.0023 2.3281 2.2878 PRESSURE: 6304000 287.245 -108.464 97.7134 -108.465 67.3897 -138.983 97.7129 -138.983 142.132 GPRESSURE: 6304000 344.606 -137.107 118.388 -103.033 78.0338 -174.546 114.38 -139.541 168.754 PRESSAVG: 6304000 6.22611 -7.6154 12.8329 -7.61541 -16.6478 17.8784 12.8329 17.8783 13.7772 GPRESSAVG: 6304000 6.12649 -7.2791 12.5534 -7.74605 -16.5719 17.7742 12.9996 17.5014 13.6812 TIMING: 6304000 CPU: 16580.5, 0.00261764/step Wall: 16580.5, 0.00261764/step, 2.68745 hours remaining, 213.441406 MB of memory in use. ENERGY: 6304000 661.3662 1873.0971 1848.9072 106.6140 -213082.9892 18502.2152 0.0000 0.0000 34337.4620 -155753.3275 297.2620 -190090.7895 -155658.4463 299.7044 165.5887 197.1311 562000.5157 1.1185 1.0786 LDB: ============= START OF LOAD BALANCING ============== 16584.7 LDB: ============== END OF LOAD BALANCING =============== 16584.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16584.7 LDB: ============= START OF LOAD BALANCING ============== 16584.9 LDB: Largest compute 5798 load 0.025962 is 21.6% of average load 0.120307 LDB: Average compute 0.001374 is 1.1% of average load 0.120307 LDB: TIME 16584.9 LOAD: AVG 0.120307 MAX 0.167812 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.172 MB LDB: TIME 16584.9 LOAD: AVG 0.120307 MAX 0.167812 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 16584.9 LOAD: AVG 0.120307 MAX 0.167812 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: ============== END OF LOAD BALANCING =============== 16584.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16584.9 PRESSURE: 6305000 -49.1752 3.49413 -42.8858 3.49468 -218.395 134.54 -42.8846 134.541 193.074 GPRESSURE: 6305000 34.0469 -100.55 -2.90108 24.4952 -225.93 184.364 -9.40527 71.7074 222.308 PRESSAVG: 6305000 3.12126 -0.283069 20.4278 -0.283099 7.62004 22.012 20.4278 22.012 -1.16887 GPRESSAVG: 6305000 3.0687 -0.096489 20.8927 -0.631451 7.41175 22.6511 20.347 21.974 -1.21341 TIMING: 6305000 CPU: 16583.1, 0.00262999/step Wall: 16583.1, 0.00262999/step, 2.69939 hours remaining, 210.246094 MB of memory in use. ENERGY: 6305000 611.4688 1862.1853 1844.7630 104.9941 -212973.9598 18195.6412 0.0000 0.0000 34441.6157 -155913.2916 298.1637 -190354.9073 -155817.2003 298.4898 -24.8322 10.1416 561370.2115 3.1908 3.0890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6305000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6305000 WRITING COORDINATES TO RESTART FILE AT STEP 6305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6306000 -175.684 36.197 153.003 36.1972 -87.8505 -155.603 153.003 -155.604 -327.283 GPRESSURE: 6306000 -141.068 44.2614 138.904 69.1185 -70.3952 -239.849 162.909 -166.419 -293.152 PRESSAVG: 6306000 -11.8171 -22.4083 -16.9778 -22.4084 15.8266 17.0114 -16.9778 17.0114 -0.428906 GPRESSAVG: 6306000 -11.826 -22.5703 -17.1973 -21.6693 15.7875 16.418 -16.9781 16.9127 -0.208058 TIMING: 6306000 CPU: 16586.2, 0.00301481/step Wall: 16586.2, 0.00301481/step, 3.09353 hours remaining, 210.246094 MB of memory in use. ENERGY: 6306000 662.2576 1834.4609 1851.4934 97.0685 -212534.8971 17733.5403 0.0000 0.0000 34515.2829 -155840.7936 298.8015 -190356.0765 -155742.2112 299.3388 -196.9391 -168.2052 561473.5241 1.1935 1.2511 PRESSURE: 6307000 -141.742 -78.3935 65.1812 -78.3948 -60.4249 -251.223 65.1812 -251.224 47.3545 GPRESSURE: 6307000 -139.926 -34.703 -23.3836 -51.1316 -36.3101 -277.727 179.474 -99.416 120.523 PRESSAVG: 6307000 5.56006 0.234841 -24.307 0.234873 0.0133345 14.7551 -24.307 14.755 -7.1758 GPRESSAVG: 6307000 5.52867 0.140996 -23.8883 0.239453 0.0917788 14.927 -23.9281 14.964 -7.36338 TIMING: 6307000 CPU: 16588.8, 0.00261324/step Wall: 16588.8, 0.00261324/step, 2.68075 hours remaining, 210.246094 MB of memory in use. ENERGY: 6307000 621.9767 1869.6938 1860.0195 111.1275 -213174.5779 18213.1659 0.0000 0.0000 34607.2843 -155891.3102 299.5979 -190498.5945 -155803.2370 298.8104 -51.6041 -18.5711 561970.7624 -0.5341 -0.5810 PRESSURE: 6308000 267.671 -83.4577 123.087 -83.4577 306.453 -194.598 123.088 -194.599 65.2114 GPRESSURE: 6308000 334.057 -116.354 151.845 -36.9561 254.78 -179.228 85.2416 -191.31 154.501 PRESSAVG: 6308000 -8.17895 1.98673 25.3495 1.98674 8.85011 -6.52398 25.3495 -6.52399 -10.8178 GPRESSAVG: 6308000 -7.81134 1.60633 24.7487 1.86678 8.61283 -6.65698 24.9478 -6.23544 -10.8551 TIMING: 6308000 CPU: 16591.4, 0.00260917/step Wall: 16591.4, 0.00260917/step, 2.67585 hours remaining, 210.246094 MB of memory in use. ENERGY: 6308000 659.0498 1899.5121 1836.0077 108.7784 -213633.8255 18602.7164 0.0000 0.0000 34336.4444 -156191.3168 297.2532 -190527.7612 -156094.0095 298.5555 213.1117 247.7794 562122.4893 -3.3822 -3.3512 LDB: ============= START OF LOAD BALANCING ============== 16595.5 LDB: ============== END OF LOAD BALANCING =============== 16595.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16595.5 LDB: ============= START OF LOAD BALANCING ============== 16595.8 LDB: Largest compute 5798 load 0.025278 is 21.0% of average load 0.120331 LDB: Average compute 0.001374 is 1.1% of average load 0.120331 LDB: TIME 16595.8 LOAD: AVG 0.120331 MAX 0.171871 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 16595.8 LOAD: AVG 0.120331 MAX 0.171871 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 16595.8 LOAD: AVG 0.120331 MAX 0.171871 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16595.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16595.8 PRESSURE: 6309000 -162.266 -122.417 -67.8326 -122.418 -18.5875 -128.858 -67.8329 -128.858 -59.97 GPRESSURE: 6309000 -166.689 -97.6142 -21.8669 -108.419 28.711 -87.297 -86.2452 -83.6912 -8.33218 PRESSAVG: 6309000 -5.34561 -8.75111 17.4394 -8.75107 29.1196 -6.86529 17.4394 -6.86529 -36.0911 GPRESSAVG: 6309000 -5.58782 -8.22328 17.3976 -8.7311 29.4064 -6.85123 17.5426 -7.33984 -36.1926 TIMING: 6309000 CPU: 16594, 0.00262287/step Wall: 16594, 0.00262287/step, 2.68917 hours remaining, 212.097656 MB of memory in use. ENERGY: 6309000 661.2089 1863.0679 1847.4045 105.3825 -213600.6506 18323.0986 0.0000 0.0000 34378.5063 -156421.9820 297.6174 -190800.4883 -156326.1857 297.5682 -80.2744 -48.7701 561664.6722 -4.1057 -4.1247 PRESSURE: 6310000 73.4535 -73.518 49.0688 -73.518 13.6641 12.8256 49.0686 12.8261 -28.29 GPRESSURE: 6310000 101.128 -135.281 63.8782 -3.5063 59.3495 -17.5329 24.5619 63.5629 -4.78276 PRESSAVG: 6310000 -2.08466 19.271 -26.5498 19.271 23.5685 15.4468 -26.5498 15.4468 -26.386 GPRESSAVG: 6310000 -2.34923 18.8299 -26.5284 19.3065 23.3174 15.5172 -26.6502 15.3901 -26.1849 TIMING: 6310000 CPU: 16596.6, 0.00261296/step Wall: 16596.6, 0.00261296/step, 2.67829 hours remaining, 212.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6310000 670.0914 1856.1102 1846.8428 108.0957 -213809.8971 18327.2673 0.0000 0.0000 34262.1605 -156739.3292 296.6102 -191001.4898 -156639.8689 297.2963 19.6092 51.8984 558873.6979 -1.6341 -1.7389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6310000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6310000 WRITING COORDINATES TO RESTART FILE AT STEP 6310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6311000 -268.41 125.304 -27.5145 125.304 -25.6916 -49.7728 -27.514 -49.7724 47.8508 GPRESSURE: 6311000 -252.891 101.91 -110.929 72.7512 17.2297 -22.6654 8.64259 -15.9255 76.9548 PRESSAVG: 6311000 1.62691 -4.13697 -20.9554 -4.13698 7.69233 24.3189 -20.9554 24.3189 -10.0477 GPRESSAVG: 6311000 1.73537 -3.79509 -21.2491 -4.36109 7.78784 24.4214 -20.9163 23.9468 -10.1934 TIMING: 6311000 CPU: 16599.3, 0.00272481/step Wall: 16599.3, 0.00272481/step, 2.79218 hours remaining, 212.300781 MB of memory in use. ENERGY: 6311000 616.0539 1894.9938 1828.4949 102.3221 -213407.4446 18176.1708 0.0000 0.0000 34570.5538 -156218.8554 299.2799 -190789.4092 -156127.6188 296.9254 -82.0837 -52.9020 561407.8796 -0.2428 -0.2234 PRESSURE: 6312000 29.6478 44.6464 139.909 44.6462 -157.491 -55.2587 139.908 -55.2606 16.3819 GPRESSURE: 6312000 105.689 60.3458 112.212 35.1506 -123.222 -152.443 164.24 -3.17067 -7.51073 PRESSAVG: 6312000 4.90025 -1.60611 3.23603 -1.60611 4.89822 24.855 3.23603 24.855 -9.71688 GPRESSAVG: 6312000 4.9361 -1.58799 2.988 -1.58488 4.86136 24.5733 2.91127 25.4145 -9.69492 TIMING: 6312000 CPU: 16601.9, 0.00260729/step Wall: 16601.9, 0.00260729/step, 2.67102 hours remaining, 212.300781 MB of memory in use. ENERGY: 6312000 641.5123 1834.7278 1871.8641 113.1801 -212973.1927 18276.4379 0.0000 0.0000 34517.0842 -155718.3863 298.8171 -190235.4705 -155628.6112 298.5229 -37.1538 -8.3479 563057.6752 0.0272 0.0342 LDB: ============= START OF LOAD BALANCING ============== 16606.1 LDB: ============== END OF LOAD BALANCING =============== 16606.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16606.1 LDB: ============= START OF LOAD BALANCING ============== 16606.4 LDB: Largest compute 5798 load 0.024733 is 20.6% of average load 0.120325 LDB: Average compute 0.001374 is 1.1% of average load 0.120325 LDB: TIME 16606.4 LOAD: AVG 0.120325 MAX 0.170372 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 16606.4 LOAD: AVG 0.120325 MAX 0.170373 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 16606.4 LOAD: AVG 0.120325 MAX 0.170373 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16606.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16606.4 PRESSURE: 6313000 71.2788 -13.8526 -57.6786 -13.8526 120.64 -41.0095 -57.6801 -41.0106 -44.1719 GPRESSURE: 6313000 109.452 -17.9568 -12.2028 -9.44738 170.484 -14.3228 -55.4693 -75.1604 -32.0779 PRESSAVG: 6313000 -11.299 2.60657 -11.6056 2.60658 -20.6039 -7.01967 -11.6057 -7.01965 4.71164 GPRESSAVG: 6313000 -11.2592 3.14712 -11.181 2.41638 -20.8079 -6.65404 -12.0436 -7.5547 4.75722 TIMING: 6313000 CPU: 16604.6, 0.00262022/step Wall: 16604.6, 0.00262022/step, 2.68354 hours remaining, 210.757812 MB of memory in use. ENERGY: 6313000 607.8511 1794.9751 1835.9946 101.2557 -212667.3507 18261.3997 0.0000 0.0000 34558.5930 -155507.2816 299.1764 -190065.8746 -155408.7167 299.1735 49.2489 82.6194 562312.7326 -9.0638 -9.1033 PRESSURE: 6314000 -150.661 -142.795 -75.3042 -142.795 5.00092 -117.544 -75.305 -117.544 -238.767 GPRESSURE: 6314000 -126.834 -122.333 -30.4235 -203.807 50.0227 -125.725 -71.0805 -72.3935 -207.132 PRESSAVG: 6314000 -41.8215 -17.818 12.6948 -17.818 1.38374 15.6518 12.6949 15.6519 27.3806 GPRESSAVG: 6314000 -42.0427 -18.6245 12.3702 -17.6039 1.51273 15.5053 12.8789 16.2905 27.55 TIMING: 6314000 CPU: 16607.2, 0.00260819/step Wall: 16607.2, 0.00260819/step, 2.6705 hours remaining, 210.757812 MB of memory in use. ENERGY: 6314000 635.0111 1858.1112 1827.9785 115.1340 -212563.6417 17937.2051 0.0000 0.0000 34561.8745 -155628.3274 299.2048 -190190.2018 -155534.3212 299.4036 -128.1425 -94.6478 561402.5622 -4.3524 -4.3267 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6315000 WRITING COORDINATES TO RESTART FILE AT STEP 6315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6315000 -93.7083 -80.5134 -23.2993 -80.5135 -93.1091 6.9149 -23.3008 6.91451 140.853 GPRESSURE: 6315000 -32.209 -83.5712 24.32 -68.2524 -63.2088 -39.4742 -53.3003 13.605 162.54 PRESSAVG: 6315000 32.5891 -14.4931 -39.5535 -14.4931 -22.521 33.5721 -39.5535 33.5721 -1.56927 GPRESSAVG: 6315000 32.4115 -14.26 -39.2769 -14.6035 -22.6627 33.9047 -39.9002 33.167 -1.34456 TIMING: 6315000 CPU: 16609.8, 0.00264685/step Wall: 16609.8, 0.00264685/step, 2.70934 hours remaining, 210.757812 MB of memory in use. ENERGY: 6315000 649.1966 1922.4350 1813.6236 110.0282 -213076.6960 18344.5353 0.0000 0.0000 34525.2167 -155711.6606 298.8875 -190236.8773 -155615.9460 299.1836 -15.3214 22.3740 562019.7171 2.8330 2.8014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6315000 PRESSURE: 6316000 -198.902 -74.0373 44.0869 -74.0365 -47.3508 -221.45 44.0882 -221.449 -143.941 GPRESSURE: 6316000 -168.491 -80.9692 0.802882 -165.114 -87.3489 -188.173 34.6661 -203.507 -31.9216 PRESSAVG: 6316000 2.43042 15.5021 -10.5183 15.5022 -29.0678 -5.91431 -10.5183 -5.9143 31.1322 GPRESSAVG: 6316000 2.67619 15.4147 -11.1704 15.655 -29.2459 -5.71746 -9.68765 -5.71201 30.819 TIMING: 6316000 CPU: 16612.4, 0.0026152/step Wall: 16612.4, 0.0026152/step, 2.67622 hours remaining, 210.757812 MB of memory in use. ENERGY: 6316000 657.9731 1918.8570 1846.1520 108.5132 -213035.2095 18227.2943 0.0000 0.0000 34521.4291 -155754.9908 298.8547 -190276.4199 -155662.0027 299.4201 -130.0646 -95.9205 563099.3771 1.4983 1.4164 LDB: ============= START OF LOAD BALANCING ============== 16616.6 LDB: ============== END OF LOAD BALANCING =============== 16616.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16616.6 LDB: ============= START OF LOAD BALANCING ============== 16616.8 LDB: Largest compute 5798 load 0.023989 is 19.9% of average load 0.120329 LDB: Average compute 0.001371 is 1.1% of average load 0.120329 LDB: TIME 16616.9 LOAD: AVG 0.120329 MAX 0.171143 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 16616.9 LOAD: AVG 0.120329 MAX 0.171143 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 16616.9 LOAD: AVG 0.120329 MAX 0.171143 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: ============== END OF LOAD BALANCING =============== 16616.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16616.9 PRESSURE: 6317000 -0.411107 67.8482 -38.6607 67.8492 -154.98 -121.758 -38.6596 -121.758 202.719 GPRESSURE: 6317000 21.6836 50.093 -144.786 61.9691 -85.0706 -272.105 35.1824 -49.8763 197.408 PRESSAVG: 6317000 -12.2277 -12.3701 -14.3373 -12.37 35.694 -10.6115 -14.3373 -10.6115 -5.39486 GPRESSAVG: 6317000 -12.2977 -12.6295 -13.7204 -12.5808 35.8492 -10.7968 -14.5474 -10.9796 -5.71361 TIMING: 6317000 CPU: 16615.1, 0.00263013/step Wall: 16615.1, 0.00263013/step, 2.69077 hours remaining, 213.257812 MB of memory in use. ENERGY: 6317000 640.9221 1960.3972 1833.5709 114.0745 -213304.1826 18243.5879 0.0000 0.0000 34701.0821 -155810.5479 300.4099 -190511.6300 -155711.4977 298.8618 15.7758 44.6736 561775.8156 6.0238 5.9460 PRESSURE: 6318000 64.8484 53.261 146.426 53.2616 -20.1109 -53.5574 146.425 -53.5581 241.414 GPRESSURE: 6318000 114.869 43.0275 159.088 91.1401 7.29927 -8.69279 61.8678 -128.516 258.629 PRESSAVG: 6318000 29.2784 26.8213 -10.9819 26.8213 -29.1865 -22.3262 -10.9819 -22.3261 10.1068 GPRESSAVG: 6318000 29.3384 26.9066 -11.0846 26.7951 -29.1036 -22.6727 -11.2593 -22.2719 10.3368 TIMING: 6318000 CPU: 16617.7, 0.00260974/step Wall: 16617.7, 0.00260974/step, 2.66918 hours remaining, 213.328125 MB of memory in use. ENERGY: 6318000 609.2454 1816.8105 1831.2888 103.5508 -213104.1243 18441.5635 0.0000 0.0000 34451.9030 -155849.7623 298.2528 -190301.6653 -155753.9476 298.9311 95.3838 126.9321 561607.5257 3.3996 3.5239 PRESSURE: 6319000 -18.6101 -82.7718 142.895 -82.7713 36.1027 124.707 142.896 124.707 69.7483 GPRESSURE: 6319000 10.1037 -85.8678 53.4599 2.84026 102.196 100.71 241.83 56.7695 73.5832 PRESSAVG: 6319000 7.21167 -14.8237 -23.4641 -14.8237 -4.29354 -14.5771 -23.4641 -14.5771 13.0741 GPRESSAVG: 6319000 7.22088 -14.4904 -23.5972 -14.6122 -4.11799 -14.1297 -22.8837 -14.6931 12.7769 TIMING: 6319000 CPU: 16620.3, 0.00261124/step Wall: 16620.3, 0.00261124/step, 2.66999 hours remaining, 213.328125 MB of memory in use. ENERGY: 6319000 657.3640 1916.3713 1823.3775 109.8392 -213285.5142 18418.2455 0.0000 0.0000 34537.7498 -155822.5670 298.9960 -190360.3168 -155729.3841 298.8861 29.0803 61.9611 562679.4637 5.3308 5.2933 PRESSURE: 6320000 -140.066 -126.7 -42.6736 -126.699 17.1285 -40.4037 -42.673 -40.4034 -63.305 GPRESSURE: 6320000 -153.251 -151.308 -75.3572 -114.797 57.9562 -55.0389 24.5131 -18.9944 13.4442 PRESSAVG: 6320000 -53.7427 5.18345 21.0105 5.18347 14.237 -18.1113 21.0105 -18.1113 54.8986 GPRESSAVG: 6320000 -53.9467 5.03189 21.144 4.83749 14.0223 -17.8133 20.3524 -18.1242 55.2552 TIMING: 6320000 CPU: 16622.9, 0.00261454/step Wall: 16622.9, 0.00261454/step, 2.67264 hours remaining, 213.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6320000 655.2418 1870.3650 1816.8683 121.9503 -212816.5786 18186.9710 0.0000 0.0000 34402.9047 -155762.2774 297.8286 -190165.1822 -155664.8311 298.8965 -62.0808 -27.2834 562123.5729 5.1310 5.1103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6320000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6320000 WRITING COORDINATES TO RESTART FILE AT STEP 6320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16627.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16627.1 LDB: =============== DONE WITH MIGRATION ================ 16627.1 LDB: ============= START OF LOAD BALANCING ============== 16627.3 LDB: Largest compute 5797 load 0.025062 is 20.8% of average load 0.120322 LDB: Average compute 0.001379 is 1.1% of average load 0.120322 LDB: TIME 16627.3 LOAD: AVG 0.120322 MAX 0.17209 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.316 MB LDB: TIME 16627.3 LOAD: AVG 0.120322 MAX 0.17209 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.316 MB LDB: TIME 16627.3 LOAD: AVG 0.120322 MAX 0.17209 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16627.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16627.3 PRESSURE: 6321000 86.4853 -95.4311 80.0062 -95.4325 -89.1357 128.792 80.0052 128.791 0.872443 GPRESSURE: 6321000 115.763 -107.978 12.0336 -144.624 -71.8908 92.0224 160.228 171.706 48.8775 PRESSAVG: 6321000 24.6158 -1.84801 3.46256 -1.84799 -20.6084 -2.42002 3.46255 -2.42002 7.03094 GPRESSAVG: 6321000 24.6754 -2.12714 3.39175 -1.83765 -20.3353 -2.58202 3.56943 -2.01186 6.91218 TIMING: 6321000 CPU: 16625.5, 0.00264749/step Wall: 16625.5, 0.00264749/step, 2.70558 hours remaining, 211.199219 MB of memory in use. ENERGY: 6321000 615.3825 1883.3285 1802.7672 101.7676 -212794.5807 18022.7401 0.0000 0.0000 34734.0746 -155634.5201 300.6956 -190368.5948 -155544.8790 298.9533 -0.5927 30.9166 562048.1928 3.6794 3.7508 PRESSURE: 6322000 195.914 -65.9411 -28.6328 -65.9399 127.917 -11.183 -28.6329 -11.1838 -70.4135 GPRESSURE: 6322000 241.199 -8.28002 1.89096 -124.041 167.926 -25.1632 -42.4894 -68.6577 -49.854 PRESSAVG: 6322000 -17.8605 -34.5508 -17.1592 -34.5508 28.1028 10.7992 -17.1592 10.7992 -22.0159 GPRESSAVG: 6322000 -17.9223 -34.1027 -16.8352 -34.5062 27.9476 10.6591 -17.1882 10.1375 -22.1266 TIMING: 6322000 CPU: 16628.2, 0.00261912/step Wall: 16628.2, 0.00261912/step, 2.67587 hours remaining, 211.199219 MB of memory in use. ENERGY: 6322000 634.3956 1893.3012 1819.7744 103.2022 -213173.6288 18374.0236 0.0000 0.0000 34600.0680 -155748.8638 299.5354 -190348.9318 -155656.2898 299.4530 84.4722 119.7569 562720.6297 -3.9245 -4.0338 PRESSURE: 6323000 37.4707 -168.962 -72.2054 -168.96 7.93849 121.494 -72.2051 121.495 -196.495 GPRESSURE: 6323000 56.6421 -200.405 -116.005 -152.268 29.1623 130.489 -2.69668 93.4367 -140.013 PRESSAVG: 6323000 -4.11501 -12.4299 -12.2521 -12.4299 11.9351 -1.79286 -12.2521 -1.79286 -20.3516 GPRESSAVG: 6323000 -4.04806 -12.4733 -12.6555 -12.0864 11.9748 -2.37521 -11.687 -0.959001 -20.1685 TIMING: 6323000 CPU: 16630.8, 0.00261542/step Wall: 16630.8, 0.00261542/step, 2.67136 hours remaining, 211.199219 MB of memory in use. ENERGY: 6323000 629.4680 1777.7426 1831.6053 118.0457 -212764.3717 17909.0820 0.0000 0.0000 34755.6982 -155742.7299 300.8827 -190498.4281 -155642.3985 299.2925 -50.3620 -18.0695 559547.7687 -4.1772 -4.0806 PRESSURE: 6324000 -11.5449 -3.68423 108.618 -3.68411 -174.802 -47.4699 108.618 -47.4708 -65.6717 GPRESSURE: 6324000 -8.40052 -56.9988 55.08 -10.781 -92.6951 -92.921 141.216 -73.4588 -40.7686 PRESSAVG: 6324000 27.4402 -33.9653 -35.1933 -33.9653 -2.16314 -0.181088 -35.1933 -0.181083 -0.905238 GPRESSAVG: 6324000 27.4678 -34.1315 -34.6705 -34.0471 -2.04864 -0.0210086 -35.8912 -0.703381 -1.03074 TIMING: 6324000 CPU: 16633.4, 0.00261079/step Wall: 16633.4, 0.00261079/step, 2.66591 hours remaining, 211.199219 MB of memory in use. ENERGY: 6324000 692.1682 1888.5623 1856.2834 106.9701 -212709.2833 17836.2207 0.0000 0.0000 34511.8318 -155817.2468 298.7716 -190329.0786 -155733.0942 299.4832 -84.0062 -47.2881 561060.4973 8.1240 8.1295 LDB: ============= START OF LOAD BALANCING ============== 16637.5 LDB: ============== END OF LOAD BALANCING =============== 16637.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16637.5 LDB: ============= START OF LOAD BALANCING ============== 16637.8 LDB: Largest compute 5798 load 0.027310 is 22.7% of average load 0.120246 LDB: Average compute 0.001372 is 1.1% of average load 0.120246 LDB: TIME 16637.8 LOAD: AVG 0.120246 MAX 0.169974 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 16637.8 LOAD: AVG 0.120246 MAX 0.169974 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 16637.8 LOAD: AVG 0.120246 MAX 0.169974 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16637.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16637.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6325000 WRITING COORDINATES TO RESTART FILE AT STEP 6325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6325000 177.077 132.741 -56.0498 132.741 498.835 -30.8673 -56.05 -30.8685 387.619 GPRESSURE: 6325000 154.515 108.527 -96.2326 96.2072 545.054 17.4264 -55.8167 -70.8249 467.522 PRESSAVG: 6325000 6.71839 37.1793 10.6603 37.1793 29.4406 14.3699 10.6603 14.3699 -14.0408 GPRESSAVG: 6325000 6.75605 37.0379 10.4059 37.3572 29.2825 14.5493 10.5932 14.4858 -13.9015 TIMING: 6325000 CPU: 16636.1, 0.00273298/step Wall: 16636.1, 0.00273298/step, 2.78992 hours remaining, 213.070312 MB of memory in use. ENERGY: 6325000 627.9878 1870.1187 1841.0947 104.1840 -213402.1361 18632.5206 0.0000 0.0000 34420.2466 -155905.9837 297.9787 -190326.2303 -155818.6600 298.7362 354.5103 389.0302 559324.3375 7.3727 7.3790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6325000 WRITING VELOCITIES TO RESTART FILE AT STEP 6325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6326000 -88.5411 90.3762 -10.1371 90.3769 17.4421 13.932 -10.1384 13.9332 -65.2832 GPRESSURE: 6326000 -114.36 87.2226 10.9918 33.1537 109.551 23.0135 5.98259 10.118 -30.9731 PRESSAVG: 6326000 12.3845 -29.4947 2.60485 -29.4947 -4.56268 13.2775 2.60485 13.2776 -22.1279 GPRESSAVG: 6326000 12.5607 -29.0676 2.70466 -29.8749 -4.55769 13.0599 3.1712 13.1226 -22.2388 TIMING: 6326000 CPU: 16638.7, 0.00262596/step Wall: 16638.7, 0.00262596/step, 2.67994 hours remaining, 213.070312 MB of memory in use. ENERGY: 6326000 621.4271 1892.5441 1842.6657 104.4082 -212874.7388 18121.9741 0.0000 0.0000 34580.1415 -155711.5780 299.3629 -190291.7196 -155606.0824 299.3168 -45.4607 -11.9274 563543.2476 -4.7687 -4.7453 PRESSURE: 6327000 -395.299 37.8085 109.912 37.809 -6.9678 36.7848 109.912 36.7851 -136.304 GPRESSURE: 6327000 -345.942 -20.6651 154.979 61.7056 -12.8985 30.4329 103.753 25.7038 -97.7201 PRESSAVG: 6327000 -30.2962 -24.9466 29.9008 -24.9466 45.5323 2.66887 29.9008 2.6689 -15.7613 GPRESSAVG: 6327000 -30.597 -25.3433 29.9984 -24.344 45.5507 3.16455 29.4495 2.57492 -15.4204 TIMING: 6327000 CPU: 16641.4, 0.0026189/step Wall: 16641.4, 0.0026189/step, 2.67201 hours remaining, 213.328125 MB of memory in use. ENERGY: 6327000 635.2740 1884.7237 1849.9714 115.8855 -212396.4875 17875.8616 0.0000 0.0000 34452.5950 -155582.1763 298.2588 -190034.7713 -155488.2292 299.3524 -179.5234 -152.1868 562439.0300 -0.1751 -0.1556 PRESSURE: 6328000 94.7321 16.6939 132.404 16.6951 166.61 149.253 132.404 149.254 179.536 GPRESSURE: 6328000 101.971 47.393 110.15 -68.4391 239.184 136.604 175.545 107.176 196.401 PRESSAVG: 6328000 -22.5725 1.04066 37.3039 1.04064 25.0726 -9.40319 37.3039 -9.40321 6.39266 GPRESSAVG: 6328000 -22.354 1.16261 37.0921 1.12587 24.7722 -9.80301 37.4843 -9.28462 6.46552 TIMING: 6328000 CPU: 16644, 0.0026199/step Wall: 16644, 0.0026199/step, 2.6723 hours remaining, 213.328125 MB of memory in use. ENERGY: 6328000 588.3663 1898.7013 1847.9416 113.9009 -213528.3957 18522.3027 0.0000 0.0000 34659.5043 -155897.6787 300.0500 -190557.1829 -155808.1586 298.7621 146.9593 179.1851 561966.4891 2.9642 2.9612 LDB: ============= START OF LOAD BALANCING ============== 16648.1 LDB: ============== END OF LOAD BALANCING =============== 16648.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16648.1 LDB: ============= START OF LOAD BALANCING ============== 16648.4 LDB: Largest compute 5798 load 0.025568 is 21.2% of average load 0.120367 LDB: Average compute 0.001371 is 1.1% of average load 0.120367 LDB: TIME 16648.4 LOAD: AVG 0.120367 MAX 0.171578 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.098 MB LDB: TIME 16648.4 LOAD: AVG 0.120367 MAX 0.171578 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: TIME 16648.4 LOAD: AVG 0.120367 MAX 0.171578 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16648.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16648.4 PRESSURE: 6329000 48.2537 202.082 -136.008 202.082 101.151 28.6467 -136.009 28.647 79.2293 GPRESSURE: 6329000 59.5913 217.703 -174.05 214.468 126.094 1.69343 -135.405 49.36 141.675 PRESSAVG: 6329000 14.8255 -10.216 15.2341 -10.216 -36.3208 -11.222 15.2341 -11.222 36.1472 GPRESSAVG: 6329000 14.74 -9.96281 15.1668 -10.4876 -36.3279 -10.7348 15.1903 -11.6068 35.9067 TIMING: 6329000 CPU: 16646.6, 0.00262921/step Wall: 16646.6, 0.00262921/step, 2.68107 hours remaining, 212.675781 MB of memory in use. ENERGY: 6329000 643.7006 1938.9445 1855.8897 115.4696 -213138.5031 18399.6917 0.0000 0.0000 34527.4422 -155657.3649 298.9067 -190184.8070 -155560.0875 299.0447 76.2115 109.1203 561343.3092 4.8840 4.7729 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6330000 WRITING COORDINATES TO RESTART FILE AT STEP 6330000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6330000 -43.0647 -17.3803 0.566332 -17.379 69.4514 -36.4919 0.565899 -36.4921 14.9328 GPRESSURE: 6330000 -8.19705 -65.0155 92.476 -27.9768 88.7347 -53.4058 -11.4535 -51.512 66.9206 PRESSAVG: 6330000 18.0285 26.1346 -10.6274 26.1346 1.50513 21.7615 -10.6274 21.7614 1.69663 GPRESSAVG: 6330000 18.1184 26.1002 -9.98056 26.3713 1.41122 21.5945 -10.8929 22.0924 1.65943 TIMING: 6330000 CPU: 16649.2, 0.00261833/step Wall: 16649.2, 0.00261833/step, 2.66924 hours remaining, 212.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6330000 625.7872 1884.0966 1816.4153 107.3132 -212747.5518 18260.7414 0.0000 0.0000 34679.7748 -155373.4233 300.2255 -190053.1981 -155276.9558 299.9170 13.7732 49.1528 563848.0891 7.0767 7.0630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6330000 WRITING VELOCITIES TO RESTART FILE AT STEP 6330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6331000 -120.329 -118.172 47.1435 -118.172 91.4544 -37.0992 47.1428 -37.0989 -84.4215 GPRESSURE: 6331000 -51.0846 -59.055 77.5645 -34.8571 122.785 22.2554 44.4228 -8.53993 -92.9097 PRESSAVG: 6331000 -21.8067 2.03422 5.05812 2.03425 10.7494 10.8506 5.05814 10.8506 16.8071 GPRESSAVG: 6331000 -21.9101 2.49547 4.30138 1.79426 10.9329 11.0135 5.28463 10.7784 16.7233 TIMING: 6331000 CPU: 16651.8, 0.00261243/step Wall: 16651.8, 0.00261243/step, 2.66251 hours remaining, 212.746094 MB of memory in use. ENERGY: 6331000 638.3797 1852.6234 1851.4096 119.8118 -212900.2184 18149.6862 0.0000 0.0000 34796.5343 -155491.7735 301.2363 -190288.3078 -155402.4021 300.1702 -37.7652 -7.0698 561327.3761 1.9166 1.9154 PRESSURE: 6332000 206.304 -0.865195 -153.879 -0.864583 207.763 112.053 -153.88 112.055 51.3926 GPRESSURE: 6332000 206.007 77.512 -157.284 -57.2012 236.763 145.263 -167.456 53.8223 131.251 PRESSAVG: 6332000 8.90521 13.6387 0.130598 13.6387 -23.0862 22.3491 0.130604 22.3491 6.5648 GPRESSAVG: 6332000 9.00944 13.7987 0.169112 13.8213 -23.3947 22.0373 0.212261 22.3289 6.64816 TIMING: 6332000 CPU: 16654.5, 0.00261074/step Wall: 16654.5, 0.00261074/step, 2.66005 hours remaining, 212.746094 MB of memory in use. ENERGY: 6332000 676.3689 1882.1079 1850.0418 110.9995 -212929.0086 18363.9892 0.0000 0.0000 34649.3497 -155396.1516 299.9621 -190045.5013 -155295.9075 300.0267 155.1534 191.3400 560799.5049 -2.5387 -2.5790 LDB: ============= START OF LOAD BALANCING ============== 16658.6 LDB: ============== END OF LOAD BALANCING =============== 16658.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16658.6 LDB: ============= START OF LOAD BALANCING ============== 16658.9 LDB: Largest compute 5798 load 0.025879 is 21.5% of average load 0.120342 LDB: Average compute 0.001378 is 1.1% of average load 0.120342 LDB: TIME 16658.9 LOAD: AVG 0.120342 MAX 0.171549 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 16658.9 LOAD: AVG 0.120342 MAX 0.171549 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: TIME 16658.9 LOAD: AVG 0.120342 MAX 0.171549 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: ============== END OF LOAD BALANCING =============== 16658.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16658.9 PRESSURE: 6333000 108.505 44.0416 5.35051 44.0425 28.8811 -21.8822 5.3518 -21.8825 127.491 GPRESSURE: 6333000 116.703 64.5652 -65.2702 37.6565 49.0957 26.3027 8.30577 -160.74 191.099 PRESSAVG: 6333000 21.9926 -11.8701 -7.44684 -11.8701 -25.5553 15.2381 -7.44684 15.2381 13.3355 GPRESSAVG: 6333000 21.8536 -12.4646 -7.0061 -11.5471 -25.4687 15.3521 -7.92735 15.1547 13.1175 TIMING: 6333000 CPU: 16657.1, 0.00262785/step Wall: 16657.1, 0.00262785/step, 2.67675 hours remaining, 210.351562 MB of memory in use. ENERGY: 6333000 611.4079 1847.0184 1840.7096 109.5043 -212803.7730 18222.3044 0.0000 0.0000 34473.8173 -155699.0111 298.4425 -190172.8284 -155604.4649 299.9445 88.2922 118.9661 561007.1189 3.2576 3.1675 PRESSURE: 6334000 13.314 -1.32402 51.4188 -1.32344 79.3557 -123.997 51.418 -123.995 -107.281 GPRESSURE: 6334000 7.86924 29.0887 143.135 40.9513 118.467 -183.655 44.8413 -103.764 -42.8736 PRESSAVG: 6334000 -12.9778 18.5075 30.5688 18.5075 -14.3632 0.932501 30.5687 0.93249 30.6533 GPRESSAVG: 6334000 -12.9905 18.796 30.5703 18.0052 -14.3438 1.2037 30.8089 0.825559 30.4432 TIMING: 6334000 CPU: 16659.7, 0.00261735/step Wall: 16659.7, 0.00261735/step, 2.66533 hours remaining, 210.550781 MB of memory in use. ENERGY: 6334000 628.5328 1901.0437 1833.0821 106.7085 -212633.9334 18091.4652 0.0000 0.0000 34253.6820 -155819.4191 296.5368 -190073.1011 -155726.9084 298.9612 -4.8704 27.8210 563210.2334 1.1041 1.0363 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6335000 WRITING COORDINATES TO RESTART FILE AT STEP 6335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6335000 37.7852 100.514 77.8426 100.514 122.323 -97.709 77.8428 -97.7099 -130.761 GPRESSURE: 6335000 4.35825 128.127 -28.8267 77.7424 145.744 -48.8472 192.207 -158.213 -23.2691 PRESSAVG: 6335000 -7.62928 12.6064 18.6099 12.6063 8.77421 -14.1535 18.6099 -14.1535 3.45863 GPRESSAVG: 6335000 -7.77819 12.6546 18.132 12.8332 8.58599 -14.4511 18.6704 -14.3141 3.68124 TIMING: 6335000 CPU: 16662.6, 0.00289307/step Wall: 16662.6, 0.00289307/step, 2.94531 hours remaining, 210.550781 MB of memory in use. ENERGY: 6335000 633.0627 1849.3742 1826.4034 102.8631 -212795.0580 18107.1549 0.0000 0.0000 34516.6478 -155759.5520 298.8133 -190276.1997 -155668.4551 299.4781 9.7825 42.2778 562474.4894 1.5345 1.4963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6335000 PRESSURE: 6336000 -74.3675 -77.4656 47.0224 -77.466 167.908 -9.75371 47.0236 -9.75352 -9.83742 GPRESSURE: 6336000 -76.6428 -51.837 130.94 -140.302 204.092 -35.2646 -55.5527 18.7043 54.5898 PRESSAVG: 6336000 -21.5642 -2.21198 11.6532 -2.21197 37.9531 8.38104 11.6532 8.38102 -29.1624 GPRESSAVG: 6336000 -21.177 -2.46949 11.9826 -2.0489 37.784 8.31619 11.2265 8.883 -29.4255 TIMING: 6336000 CPU: 16665.2, 0.00262258/step Wall: 16665.2, 0.00262258/step, 2.66921 hours remaining, 210.550781 MB of memory in use. ENERGY: 6336000 654.3424 1825.1682 1826.4455 106.1427 -213232.8077 18405.5977 0.0000 0.0000 34722.4707 -155692.6405 300.5951 -190415.1113 -155600.7680 299.4612 27.9009 60.6796 562346.6760 -4.2578 -4.2728 LDB: ============= START OF LOAD BALANCING ============== 16669.4 LDB: ============== END OF LOAD BALANCING =============== 16669.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16669.4 LDB: ============= START OF LOAD BALANCING ============== 16669.6 LDB: Largest compute 5797 load 0.026195 is 21.8% of average load 0.120385 LDB: Average compute 0.001373 is 1.1% of average load 0.120385 LDB: TIME 16669.6 LOAD: AVG 0.120385 MAX 0.1734 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.566 MB LDB: TIME 16669.6 LOAD: AVG 0.120385 MAX 0.1734 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.766 MB LDB: TIME 16669.6 LOAD: AVG 0.120385 MAX 0.1734 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.766 MB LDB: ============== END OF LOAD BALANCING =============== 16669.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16669.6 PRESSURE: 6337000 10.4745 33.928 -81.8972 33.9279 -0.250325 -269.415 -81.8975 -269.416 -146.731 GPRESSURE: 6337000 57.9257 -15.9464 -46.4235 60.0668 18.0053 -209.933 -61.2943 -187.144 -116.009 PRESSAVG: 6337000 2.71158 -42.7865 29.2368 -42.7865 10.391 -12.9601 29.2368 -12.9602 -5.01784 GPRESSAVG: 6337000 2.63698 -42.5791 29.4028 -43.002 10.1941 -12.982 29.2551 -13.2383 -4.8683 TIMING: 6337000 CPU: 16667.8, 0.00263013/step Wall: 16667.8, 0.00263013/step, 2.67616 hours remaining, 210.945312 MB of memory in use. ENERGY: 6337000 646.0123 1931.5405 1849.6817 114.2901 -212541.2105 18031.2608 0.0000 0.0000 34389.3242 -155579.1010 297.7110 -189968.4252 -155486.6518 299.3185 -45.5022 -13.3593 563038.4672 2.6949 2.6543 PRESSURE: 6338000 24.3327 94.1535 30.0739 94.1542 -14.4502 48.3301 30.0735 48.3266 -101.933 GPRESSURE: 6338000 48.5371 126.894 94.8762 110.74 8.46746 41.0587 32.6946 0.420691 -51.4391 PRESSAVG: 6338000 20.9838 11.7922 9.78111 11.7922 -26.4256 -3.92212 9.78114 -3.92218 16.7999 GPRESSAVG: 6338000 21.307 11.7495 10.2227 11.6734 -26.7048 -3.82287 9.10323 -4.13471 16.8189 TIMING: 6338000 CPU: 16670.5, 0.0026189/step Wall: 16670.5, 0.0026189/step, 2.66401 hours remaining, 211.144531 MB of memory in use. ENERGY: 6338000 644.0701 1866.2785 1809.3277 104.1338 -212832.7297 17947.6103 0.0000 0.0000 34741.8858 -155719.4234 300.7632 -190461.3093 -155628.0228 299.4588 -30.6835 1.8551 562027.1973 3.7860 3.8070 PRESSURE: 6339000 -4.07119 -58.3145 -37.7183 -58.3144 46.0537 -297.107 -37.7194 -297.107 91.7907 GPRESSURE: 6339000 24.8088 -11.4534 -34.6508 -29.7105 120.206 -234.477 -36.2737 -285.636 87.5756 PRESSAVG: 6339000 -28.6725 -20.9363 8.57096 -20.9363 3.72664 -4.35813 8.57092 -4.35814 36.7409 GPRESSAVG: 6339000 -29.0307 -20.6926 8.4935 -20.7765 4.11668 -4.06718 9.03913 -3.99689 36.5413 TIMING: 6339000 CPU: 16673.1, 0.00261634/step Wall: 16673.1, 0.00261634/step, 2.66067 hours remaining, 211.144531 MB of memory in use. ENERGY: 6339000 663.9398 1864.3551 1824.1627 91.9015 -213005.9084 18262.0762 0.0000 0.0000 34474.9167 -155824.5564 298.4520 -190299.4730 -155737.1856 298.8374 44.5911 77.5301 562139.0559 3.9317 3.8758 PRESSURE: 6340000 -192.383 -17.9873 -54.1405 -17.9871 13.9181 -58.2382 -54.1407 -58.2397 187.131 GPRESSURE: 6340000 -121.704 -146.545 -72.5189 17.7055 7.60716 -110.766 -93.3522 -2.12679 225.186 PRESSAVG: 6340000 22.0453 -30.0415 3.9234 -30.0415 -15.8766 10.2765 3.92341 10.2765 5.00546 GPRESSAVG: 6340000 22.1937 -30.6238 3.33767 -30.0773 -15.8018 9.86148 4.34647 10.9075 5.0156 TIMING: 6340000 CPU: 16675.7, 0.0026227/step Wall: 16675.7, 0.0026227/step, 2.66641 hours remaining, 211.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6340000 617.0531 1896.9505 1824.3244 97.7529 -212817.9346 18032.6357 0.0000 0.0000 34403.7799 -155945.4380 297.8362 -190349.2179 -155850.1594 298.7215 2.8888 37.0295 561145.3987 3.7247 3.8025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6340000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6340000 WRITING COORDINATES TO RESTART FILE AT STEP 6340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16680 LDB: ============== END OF LOAD BALANCING =============== 16680 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16680 LDB: ============= START OF LOAD BALANCING ============== 16680.2 LDB: Largest compute 5798 load 0.026832 is 22.3% of average load 0.120382 LDB: Average compute 0.001367 is 1.1% of average load 0.120382 LDB: TIME 16680.2 LOAD: AVG 0.120382 MAX 0.169209 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 16680.2 LOAD: AVG 0.120382 MAX 0.169209 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 16680.2 LOAD: AVG 0.120382 MAX 0.169209 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: ============== END OF LOAD BALANCING =============== 16680.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16680.2 PRESSURE: 6341000 -101.471 58.2158 137.929 58.2149 -139.392 68.2038 137.93 68.2028 -4.96655 GPRESSURE: 6341000 -107.518 60.2992 52.0358 78.4994 -106.204 100.041 156.761 36.3037 63.3517 PRESSAVG: 6341000 27.127 -0.970848 28.4083 -0.97082 -49.9989 -26.2764 28.4083 -26.2763 37.3002 GPRESSAVG: 6341000 27.3744 -0.467054 28.8954 -1.13127 -50.139 -26.5964 27.7547 -26.4157 37.364 TIMING: 6341000 CPU: 16678.4, 0.00273236/step Wall: 16678.4, 0.00273236/step, 2.77714 hours remaining, 211.511719 MB of memory in use. ENERGY: 6341000 636.9612 1900.2888 1791.2245 93.1358 -212482.1190 17924.4519 0.0000 0.0000 34655.2439 -155480.8130 300.0131 -190136.0569 -155386.2708 299.3152 -81.9432 -50.1234 562693.3221 4.8095 4.8665 PRESSURE: 6342000 -124.311 112.327 35.4445 112.325 -124.615 -10.6177 35.4443 -10.6173 -106.925 GPRESSURE: 6342000 -47.6767 34.3175 77.9783 153.895 -150.187 2.36398 -3.78365 -85.0431 -54.5956 PRESSAVG: 6342000 -15.675 -24.1394 12.6306 -24.1394 17.0711 -26.4704 12.6306 -26.4704 20.8182 GPRESSAVG: 6342000 -15.7808 -24.4819 12.1839 -23.5504 16.9496 -26.425 13.0525 -26.2834 21.3991 TIMING: 6342000 CPU: 16681.1, 0.00261917/step Wall: 16681.1, 0.00261917/step, 2.66137 hours remaining, 211.710938 MB of memory in use. ENERGY: 6342000 636.6054 1899.0724 1798.9569 96.7416 -212209.4927 17933.8126 0.0000 0.0000 34305.0723 -155539.2314 296.9816 -189844.3037 -155440.5278 299.3678 -118.6169 -84.1531 562982.1087 7.4048 7.5226 PRESSURE: 6343000 -37.541 -128.094 -51.8353 -128.094 -250.227 -154.25 -51.8352 -154.25 -123.021 GPRESSURE: 6343000 -20.3161 -38.3263 -55.6863 -228.172 -206.502 -151.533 -47.6097 -156.877 -98.0578 PRESSAVG: 6343000 -3.8526 -16.8156 -17.8005 -16.8157 37.337 19.6685 -17.8006 19.6685 -29.9912 GPRESSAVG: 6343000 -3.98458 -16.8339 -17.4104 -17.069 37.8054 19.6525 -18.2226 19.9101 -30.2251 TIMING: 6343000 CPU: 16683.7, 0.00261811/step Wall: 16683.7, 0.00261811/step, 2.65957 hours remaining, 211.710938 MB of memory in use. ENERGY: 6343000 588.6526 1864.8198 1809.4589 107.0654 -212295.3760 17757.1580 0.0000 0.0000 34554.4172 -155613.8041 299.1402 -190168.2213 -155517.8071 299.9900 -136.9297 -108.2918 563386.7938 1.1644 1.1986 PRESSURE: 6344000 237.076 -91.7002 65.6697 -91.6993 223.568 265.954 65.6711 265.953 124.426 GPRESSURE: 6344000 242.856 -91.3136 55.847 -153.124 258.755 274.974 25.8263 238.169 179.686 PRESSAVG: 6344000 12.411 9.82613 19.6006 9.82612 19.6503 20.9846 19.6006 20.9846 -25.6667 GPRESSAVG: 6344000 12.4343 9.38597 19.2575 9.78131 19.6139 21.188 19.8197 20.9117 -25.4971 TIMING: 6344000 CPU: 16686.3, 0.00261389/step Wall: 16686.3, 0.00261389/step, 2.65455 hours remaining, 211.710938 MB of memory in use. ENERGY: 6344000 610.8834 1931.3786 1841.9323 112.0411 -213425.1372 18431.6345 0.0000 0.0000 34618.3125 -155878.9549 299.6934 -190497.2674 -155785.5359 298.9190 195.0233 227.0991 562176.2175 2.1316 2.1837 LDB: ============= START OF LOAD BALANCING ============== 16690.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16690.4 LDB: =============== DONE WITH MIGRATION ================ 16690.4 LDB: ============= START OF LOAD BALANCING ============== 16690.7 LDB: Largest compute 5798 load 0.027627 is 23.0% of average load 0.120266 LDB: Average compute 0.001371 is 1.1% of average load 0.120266 LDB: TIME 16690.7 LOAD: AVG 0.120266 MAX 0.168501 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.219 MB LDB: TIME 16690.7 LOAD: AVG 0.120266 MAX 0.168501 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 16690.7 LOAD: AVG 0.120266 MAX 0.168501 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: ============== END OF LOAD BALANCING =============== 16690.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16690.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6345000 WRITING COORDINATES TO RESTART FILE AT STEP 6345000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6345000 180.833 -40.5245 -14.8786 -40.5237 59.9707 77.2433 -14.8782 77.242 22.4018 GPRESSURE: 6345000 226.677 -64.9919 -63.1441 -66.4724 76.8013 35.7274 34.1492 79.7922 78.9131 PRESSAVG: 6345000 -8.34902 -1.30916 3.77667 -1.30918 20.5029 38.9029 3.77666 38.903 -1.12415 GPRESSAVG: 6345000 -8.1931 -0.473066 3.86242 -1.43883 20.3989 39.0098 3.82227 38.1454 -1.21835 TIMING: 6345000 CPU: 16688.9, 0.00263179/step Wall: 16688.9, 0.00263179/step, 2.672 hours remaining, 210.414062 MB of memory in use. ENERGY: 6345000 652.3400 1879.4742 1801.3570 110.1465 -212674.6957 18186.2441 0.0000 0.0000 34362.3966 -155682.7373 297.4779 -190045.1339 -155584.7890 298.9200 87.7351 127.4638 561199.0590 3.6766 3.6625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6345000 WRITING VELOCITIES TO RESTART FILE AT STEP 6345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6346000 -128.6 -59.8855 75.3142 -59.885 -340.73 -54.1971 75.3145 -54.1979 -353.558 GPRESSURE: 6346000 -125.865 -8.80673 7.05824 -104.441 -283.539 -36.7203 26.9318 -61.4396 -312.536 PRESSAVG: 6346000 -16.362 -22.9844 -19.7581 -22.9844 32.5907 35.9957 -19.7581 35.9956 -4.6576 GPRESSAVG: 6346000 -16.0987 -23.4576 -19.5851 -22.7864 32.7711 36.3053 -19.8594 35.8978 -4.91419 TIMING: 6346000 CPU: 16691.5, 0.00261942/step Wall: 16691.5, 0.00261942/step, 2.65871 hours remaining, 210.414062 MB of memory in use. ENERGY: 6346000 643.4920 1888.4702 1838.9921 120.8429 -212454.8658 17817.8655 0.0000 0.0000 34604.2164 -155540.9867 299.5714 -190145.2031 -155447.0086 299.3835 -274.2961 -240.6466 563843.4967 3.8570 3.9194 PRESSURE: 6347000 10.3451 77.6747 -60.0984 77.6741 -27.352 6.05818 -60.097 6.05923 -76.4736 GPRESSURE: 6347000 79.2835 20.715 -33.9802 141.633 -44.5808 -16.2768 -72.8895 -20.9222 -24.9956 PRESSAVG: 6347000 27.2611 -20.6087 -11.2229 -20.6087 13.7432 -12.8542 -11.2229 -12.8542 -51.9565 GPRESSAVG: 6347000 27.0371 -20.0887 -10.9989 -20.9251 13.73 -12.8007 -11.431 -12.87 -51.9024 TIMING: 6347000 CPU: 16694.2, 0.00262449/step Wall: 16694.2, 0.00262449/step, 2.66312 hours remaining, 210.414062 MB of memory in use. ENERGY: 6347000 663.6838 1923.9231 1849.9482 115.9123 -212726.7593 18061.4932 0.0000 0.0000 34647.0809 -155464.7176 299.9424 -190111.7986 -155375.1710 299.9020 -31.1601 3.2357 562433.1504 -3.6507 -3.7118 PRESSURE: 6348000 -92.8827 17.0056 49.0162 17.0063 -115.875 20.2718 49.0164 20.2728 -63.8594 GPRESSURE: 6348000 16.0482 22.042 48.7282 3.43949 -81.8819 8.08418 63.0343 10.9348 -95.9384 PRESSAVG: 6348000 -31.0132 -4.12178 -8.92512 -4.12182 11.7078 -21.1972 -8.92512 -21.1972 15.8871 GPRESSAVG: 6348000 -30.8116 -3.83837 -8.96902 -4.56487 11.3355 -21.6166 -8.58903 -21.2615 15.9141 TIMING: 6348000 CPU: 16696.8, 0.00261739/step Wall: 16696.8, 0.00261739/step, 2.6552 hours remaining, 210.414062 MB of memory in use. ENERGY: 6348000 619.7921 1908.2522 1822.9112 112.1780 -212434.6849 17957.7202 0.0000 0.0000 34732.1808 -155281.6504 300.6792 -190013.8312 -155182.8444 300.3522 -90.8724 -53.9240 563118.0874 -1.1394 -1.1873 LDB: ============= START OF LOAD BALANCING ============== 16700.9 LDB: ============== END OF LOAD BALANCING =============== 16700.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16700.9 LDB: ============= START OF LOAD BALANCING ============== 16701.2 LDB: Largest compute 5798 load 0.026046 is 21.6% of average load 0.120332 LDB: Average compute 0.001366 is 1.1% of average load 0.120332 LDB: TIME 16701.2 LOAD: AVG 0.120332 MAX 0.170091 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.469 MB LDB: TIME 16701.2 LOAD: AVG 0.120332 MAX 0.170091 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: TIME 16701.2 LOAD: AVG 0.120332 MAX 0.170091 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16701.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16701.2 PRESSURE: 6349000 -282.717 -121.838 194.25 -121.839 -137.005 150.973 194.251 150.973 -37.0635 GPRESSURE: 6349000 -222.066 -225.475 200.688 -179.799 -99.8846 155.833 171.621 94.9878 -21.2135 PRESSAVG: 6349000 -9.24737 -31.965 -23.71 -31.965 -11.821 -28.2241 -23.71 -28.224 28.3042 GPRESSAVG: 6349000 -9.55849 -32.2715 -23.7909 -31.8958 -11.6853 -28.0239 -23.7114 -28.0861 28.3488 TIMING: 6349000 CPU: 16699.4, 0.00263406/step Wall: 16699.4, 0.00263406/step, 2.67137 hours remaining, 211.187500 MB of memory in use. ENERGY: 6349000 670.4424 1875.7850 1841.7914 99.4806 -212428.3826 17886.7683 0.0000 0.0000 34803.6435 -155250.4714 301.2978 -190054.1149 -155150.7315 300.3969 -152.2621 -114.3881 562159.2240 2.4119 2.3683 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6350000 WRITING COORDINATES TO RESTART FILE AT STEP 6350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6350000 -348.375 26.3958 28.47 26.3969 91.5876 51.4376 28.4718 51.4355 -169.026 GPRESSURE: 6350000 -297.807 -10.9623 27.3877 15.9928 81.0216 84.6464 -10.0436 84.7315 -119.547 PRESSAVG: 6350000 -21.7982 7.41886 -15.2649 7.41886 4.85831 32.2897 -15.2648 32.2897 -8.70949 GPRESSAVG: 6350000 -21.7859 7.55538 -15.3451 7.32776 5.0422 32.3035 -15.5533 32.7177 -8.9335 TIMING: 6350000 CPU: 16702.1, 0.00263285/step Wall: 16702.1, 0.00263285/step, 2.66942 hours remaining, 211.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6350000 618.8994 1885.6089 1833.1681 107.9435 -212738.5155 18118.3592 0.0000 0.0000 34761.0647 -155413.4717 300.9292 -190174.5364 -155315.9461 299.5790 -141.9376 -112.1108 563441.9392 -8.5498 -8.5591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6350000 WRITING VELOCITIES TO RESTART FILE AT STEP 6350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6351000 -62.7741 64.7535 136.238 64.7539 196.943 59.2957 136.239 59.2949 -73.8043 GPRESSURE: 6351000 -46.0261 102.226 232.219 70.1991 212.44 34.5589 21.2221 93.3504 -8.65097 PRESSAVG: 6351000 -58.5135 14.8921 9.40915 14.8921 72.9164 18.4767 9.40913 18.4767 -20.36 GPRESSAVG: 6351000 -58.6468 14.969 9.90766 15.0594 73.0391 18.377 9.61964 18.3922 -20.2828 TIMING: 6351000 CPU: 16704.7, 0.00262981/step Wall: 16704.7, 0.00262981/step, 2.6656 hours remaining, 211.242188 MB of memory in use. ENERGY: 6351000 636.7782 1862.8668 1826.2484 108.6381 -212860.0894 18243.7953 0.0000 0.0000 34503.0932 -155678.6693 298.6959 -190181.7625 -155590.5788 300.0373 20.1215 52.5875 561591.8438 -1.9857 -1.9635 PRESSURE: 6352000 -237.115 -124.183 -97.3102 -124.183 -245.735 88.3563 -97.31 88.3566 -347.237 GPRESSURE: 6352000 -241.72 -68.5389 -65.0036 -157.564 -225.761 154.078 -118.141 51.162 -267.85 PRESSAVG: 6352000 -35.3787 -0.121799 -0.453264 -0.121774 23.0786 -0.641759 -0.45326 -0.641783 -2.91548 GPRESSAVG: 6352000 -35.1988 -0.0318549 -0.351213 -0.0854947 22.8368 -0.173056 -0.668204 -0.704729 -2.74732 TIMING: 6352000 CPU: 16707.3, 0.00262009/step Wall: 16707.3, 0.00262009/step, 2.65503 hours remaining, 211.242188 MB of memory in use. ENERGY: 6352000 655.6574 1903.4341 1847.6618 121.8540 -212250.0923 17703.5339 0.0000 0.0000 34458.2929 -155559.6583 298.3081 -190017.9511 -155460.0698 299.1561 -276.6956 -245.1104 562670.5899 -5.0719 -5.0364 LDB: ============= START OF LOAD BALANCING ============== 16711.4 LDB: ============== END OF LOAD BALANCING =============== 16711.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16711.5 LDB: ============= START OF LOAD BALANCING ============== 16711.7 LDB: Largest compute 5798 load 0.024943 is 20.7% of average load 0.120343 LDB: Average compute 0.001365 is 1.1% of average load 0.120343 LDB: TIME 16711.7 LOAD: AVG 0.120343 MAX 0.169796 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.957 MB LDB: TIME 16711.7 LOAD: AVG 0.120343 MAX 0.169796 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: TIME 16711.7 LOAD: AVG 0.120343 MAX 0.169796 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: ============== END OF LOAD BALANCING =============== 16711.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16711.7 PRESSURE: 6353000 123.155 -32.9977 39.5714 -32.998 -0.877965 10.9599 39.5715 10.9606 85.5052 GPRESSURE: 6353000 111.384 -91.9565 63.1496 90.9482 -6.85382 -15.3411 20.9602 5.87 218.825 PRESSAVG: 6353000 -9.78378 18.7181 21.9055 18.7181 12.9126 22.084 21.9055 22.084 -7.9594 GPRESSAVG: 6353000 -9.958 18.5527 21.8319 18.9087 13.2004 22.0663 22.2931 22.1661 -8.08795 TIMING: 6353000 CPU: 16709.9, 0.00263313/step Wall: 16709.9, 0.00263313/step, 2.66751 hours remaining, 211.187500 MB of memory in use. ENERGY: 6353000 648.7460 1822.1087 1831.9540 102.3317 -212955.8345 18321.6719 0.0000 0.0000 34874.9297 -155354.0925 301.9149 -190229.0222 -155258.2082 300.0664 69.2607 107.7851 562649.6250 -1.6102 -1.6152 PRESSURE: 6354000 33.9293 -99.0924 164.225 -99.0933 -214.947 65.1416 164.224 65.1418 -156.937 GPRESSURE: 6354000 18.1627 -54.8506 216.676 -83.2442 -95.5184 20.3504 132.436 76.8427 -155.612 PRESSAVG: 6354000 -28.9444 -12.0873 0.946471 -12.0873 -7.42001 17.1169 0.946463 17.117 23.1002 GPRESSAVG: 6354000 -29.1818 -12.2112 0.944339 -11.3942 -7.47499 17.2163 0.793216 16.8265 23.1251 TIMING: 6354000 CPU: 16712.6, 0.00262186/step Wall: 16712.6, 0.00262186/step, 2.65537 hours remaining, 211.187500 MB of memory in use. ENERGY: 6354000 694.8752 1917.3236 1849.4518 105.2362 -212685.0912 18001.4591 0.0000 0.0000 34739.1620 -155377.5833 300.7396 -190116.7454 -155287.1492 300.5168 -112.6516 -77.6558 563620.8423 -4.4214 -4.5105 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6355000 WRITING COORDINATES TO RESTART FILE AT STEP 6355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6355000 -129.499 13.4429 76.2659 13.442 -158.461 -4.2084 76.2662 -4.20828 118.767 GPRESSURE: 6355000 -15.2765 -25.5058 31.922 6.74025 -159.471 -19.8852 71.2703 20.742 101.789 PRESSAVG: 6355000 -5.67101 -17.5162 -18.1749 -17.5162 -45.5914 52.7694 -18.1749 52.7694 43.3108 GPRESSAVG: 6355000 -5.52232 -17.8519 -18.3545 -17.7264 -45.8139 52.5229 -17.9652 53.0645 43.1521 TIMING: 6355000 CPU: 16715.4, 0.00280482/step Wall: 16715.4, 0.00280482/step, 2.83988 hours remaining, 211.187500 MB of memory in use. ENERGY: 6355000 651.3770 1920.5478 1843.4041 106.4981 -212667.3926 18015.7908 0.0000 0.0000 34550.8241 -155578.9508 299.1091 -190129.7748 -155488.3548 300.1364 -56.3979 -24.3196 562577.2588 -2.6505 -2.7280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6355000 PRESSURE: 6356000 137.232 -176.987 -2.52914 -176.988 153.964 33.4453 -2.52786 33.4449 16.0978 GPRESSURE: 6356000 132.579 -111.094 -13.5166 -195.825 173.743 2.60194 0.263286 20.7812 77.7296 PRESSAVG: 6356000 -4.82392 -12.8983 -2.57889 -12.8983 -6.34297 -11.0352 -2.57891 -11.0351 22.8047 GPRESSAVG: 6356000 -4.9977 -13.0536 -2.18501 -12.5386 -6.26369 -10.8991 -2.72284 -10.9067 22.907 TIMING: 6356000 CPU: 16718, 0.00263043/step Wall: 16718, 0.00263043/step, 2.66258 hours remaining, 211.187500 MB of memory in use. ENERGY: 6356000 627.9317 1904.7716 1844.0683 108.4045 -213248.5088 18517.0313 0.0000 0.0000 34540.6571 -155705.6442 299.0211 -190246.3013 -155608.6732 299.6673 102.4315 128.0173 563013.1989 3.8793 3.8819 LDB: ============= START OF LOAD BALANCING ============== 16722.1 LDB: ============== END OF LOAD BALANCING =============== 16722.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16722.1 LDB: ============= START OF LOAD BALANCING ============== 16722.4 LDB: Largest compute 5798 load 0.024338 is 20.2% of average load 0.120208 LDB: Average compute 0.001371 is 1.1% of average load 0.120208 LDB: TIME 16722.4 LOAD: AVG 0.120208 MAX 0.167438 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.633 MB LDB: TIME 16722.4 LOAD: AVG 0.120208 MAX 0.167438 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.633 MB LDB: TIME 16722.4 LOAD: AVG 0.120208 MAX 0.167438 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.633 MB LDB: ============== END OF LOAD BALANCING =============== 16722.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16722.4 PRESSURE: 6357000 -124.345 24.5661 28.511 24.5668 33.1604 42.2688 28.5107 42.2673 -44.3263 GPRESSURE: 6357000 -89.5079 35.1556 31.7049 0.192403 52.6826 95.5882 20.6481 -70.0382 3.74079 PRESSAVG: 6357000 -11.1484 22.797 21.9841 22.797 -28.2071 -5.18762 21.9841 -5.18761 35.3295 GPRESSAVG: 6357000 -11.1614 23.0704 21.9467 22.9035 -27.8987 -5.19321 21.9502 -4.89392 35.1536 TIMING: 6357000 CPU: 16720.6, 0.00263239/step Wall: 16720.6, 0.00263239/step, 2.66383 hours remaining, 209.843750 MB of memory in use. ENERGY: 6357000 653.0208 1884.2957 1820.1911 106.5181 -213167.3224 18307.7892 0.0000 0.0000 34506.3911 -155889.1164 298.7245 -190395.5075 -155794.8213 298.9546 -45.1703 -11.0282 563080.8015 -1.3420 -1.3022 PRESSURE: 6358000 48.7938 269.447 90.8162 269.447 -113.256 -5.4884 90.8173 -5.48896 119.187 GPRESSURE: 6358000 51.1046 242.876 126.77 212.598 -79.3565 30.011 36.2274 -50.1715 169.228 PRESSAVG: 6358000 1.58487 -36.81 5.61526 -36.81 -11.3245 23.5327 5.61524 23.5327 17.0373 GPRESSAVG: 6358000 1.67581 -36.7756 5.96235 -37.0094 -11.1559 23.5211 5.7533 23.2767 16.8781 TIMING: 6358000 CPU: 16723.2, 0.00260254/step Wall: 16723.2, 0.00260254/step, 2.6329 hours remaining, 209.843750 MB of memory in use. ENERGY: 6358000 651.4218 1952.6121 1825.7997 115.6265 -213324.6684 18258.2335 0.0000 0.0000 34401.4554 -156119.5195 297.8160 -190520.9749 -156023.8483 298.9622 18.2414 46.9920 562652.2274 2.4325 2.4660 PRESSURE: 6359000 -150.943 -1.48092 -88.0639 -1.47922 -285.858 42.1733 -88.062 42.1732 -154.821 GPRESSURE: 6359000 -124.759 51.516 -114.199 -152.666 -245.291 56.6692 -40.3109 -2.0503 -127.403 PRESSAVG: 6359000 23.308 24.5565 0.840493 24.5565 8.55063 -12.8331 0.840478 -12.8331 -39.4567 GPRESSAVG: 6359000 23.5622 24.6013 0.730509 24.2462 8.20657 -12.487 0.964789 -12.6116 -39.5006 TIMING: 6359000 CPU: 16725.8, 0.00260419/step Wall: 16725.8, 0.00260419/step, 2.63385 hours remaining, 209.843750 MB of memory in use. ENERGY: 6359000 647.1919 1900.0927 1839.3436 99.2966 -212838.5814 17863.0961 0.0000 0.0000 34475.5607 -156013.9998 298.4576 -190489.5605 -155921.5822 298.7579 -197.2073 -165.8175 561256.7644 -2.5327 -2.5773 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6360000 WRITING COORDINATES TO RESTART FILE AT STEP 6360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6360000 -55.7759 175.037 -78.5571 175.037 -228.597 132.426 -78.5566 132.426 -202.125 GPRESSURE: 6360000 -65.1561 128.317 -63.7598 131.193 -186.367 117.626 -128.886 56.428 -134.606 PRESSAVG: 6360000 -19.969 8.71482 -4.50913 8.7148 -11.7853 -23.3327 -4.50911 -23.3327 25.6463 GPRESSAVG: 6360000 -20.0976 8.68426 -4.42733 9.32224 -11.6949 -23.7001 -4.38557 -23.2161 25.5626 TIMING: 6360000 CPU: 16728.5, 0.0026325/step Wall: 16728.5, 0.0026325/step, 2.66175 hours remaining, 209.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6360000 688.0418 1891.1285 1847.6604 98.4640 -212551.0589 17793.6887 0.0000 0.0000 34556.6835 -155675.3919 299.1599 -190232.0754 -155573.9107 299.3288 -162.1660 -128.7097 561537.1429 -2.0360 -2.0766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6360000 LDB: ============= START OF LOAD BALANCING ============== 16732.6 LDB: ============== END OF LOAD BALANCING =============== 16732.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16732.6 LDB: ============= START OF LOAD BALANCING ============== 16732.9 LDB: Largest compute 5797 load 0.025087 is 20.8% of average load 0.120442 LDB: Average compute 0.001365 is 1.1% of average load 0.120442 LDB: TIME 16732.9 LOAD: AVG 0.120442 MAX 0.169702 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.934 MB LDB: TIME 16732.9 LOAD: AVG 0.120442 MAX 0.169702 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.133 MB LDB: TIME 16732.9 LOAD: AVG 0.120442 MAX 0.169702 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.133 MB LDB: ============== END OF LOAD BALANCING =============== 16732.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16732.9 PRESSURE: 6361000 -430.033 80.1149 85.9107 80.1142 -412.106 51.5648 85.9118 51.5644 -272.047 GPRESSURE: 6361000 -417.738 93.5895 44.4746 49.9673 -327.87 77.6542 138.547 20.8313 -264.801 PRESSAVG: 6361000 -37.4322 -13.3335 -22.4262 -13.3335 21.0846 5.28574 -22.4262 5.28569 18.8229 GPRESSAVG: 6361000 -37.3657 -13.645 -22.3737 -13.1219 21.1538 5.34199 -21.993 4.91619 18.6929 TIMING: 6361000 CPU: 16731.1, 0.00263198/step Wall: 16731.1, 0.00263198/step, 2.6605 hours remaining, 212.808594 MB of memory in use. ENERGY: 6361000 682.2052 1923.4751 1797.1387 116.1073 -212771.8595 17787.6745 0.0000 0.0000 34582.5074 -155882.7512 299.3834 -190465.2586 -155797.1790 299.2485 -371.3951 -336.8033 563979.4504 0.8251 0.8270 PRESSURE: 6362000 13.4016 35.5907 9.71499 35.591 -25.7556 -66.8442 9.71494 -66.8441 -5.32173 GPRESSURE: 6362000 15.0426 -62.3207 35.7801 35.8291 48.4552 -38.1402 43.4405 -56.1904 16.5952 PRESSAVG: 6362000 2.2472 -10.4911 43.7708 -10.4911 0.137717 0.362009 43.7708 0.362033 10.1198 GPRESSAVG: 6362000 2.19227 -9.99431 43.8489 -11.0015 -0.0633144 0.235226 43.1631 0.848609 10.2804 TIMING: 6362000 CPU: 16733.7, 0.00261297/step Wall: 16733.7, 0.00261297/step, 2.64055 hours remaining, 213.011719 MB of memory in use. ENERGY: 6362000 607.1419 1934.3969 1821.4245 105.9026 -212978.4234 18209.5567 0.0000 0.0000 34482.8459 -155817.1549 298.5206 -190300.0008 -155728.7895 298.6116 -5.8919 26.6976 562842.9339 4.1682 4.1364 PRESSURE: 6363000 112.861 -71.4649 2.23761 -71.4652 -310.563 -114.065 2.23827 -114.067 195.637 GPRESSURE: 6363000 177.889 -67.9841 25.5204 -118.026 -279.077 -86.5202 18.5912 -133.842 197.456 PRESSAVG: 6363000 -0.916501 -9.96905 1.19775 -9.96905 -45.5457 -50.6461 1.19773 -50.6461 32.0558 GPRESSAVG: 6363000 -0.69535 -9.86356 0.957667 -10.0123 -45.5669 -50.7861 1.29735 -50.9781 31.7517 TIMING: 6363000 CPU: 16736.3, 0.00260445/step Wall: 16736.3, 0.00260445/step, 2.63122 hours remaining, 213.011719 MB of memory in use. ENERGY: 6363000 637.7439 1947.2430 1826.1907 110.4271 -212844.3397 18251.3233 0.0000 0.0000 34678.3897 -155393.0220 300.2135 -190071.4117 -155292.6235 299.3746 -0.6886 32.0893 564442.7724 -4.8021 -4.8369 PRESSURE: 6364000 -94.2915 75.5861 -103.235 75.5871 -100.339 36.3029 -103.235 36.3028 29.6936 GPRESSURE: 6364000 -76.9565 129.247 -111.58 123.668 -47.5625 32.0949 -36.7742 59.0796 53.3174 PRESSAVG: 6364000 21.246 6.23606 9.08472 6.23605 -20.8815 4.93163 9.08472 4.93162 8.87689 GPRESSAVG: 6364000 21.1144 5.65708 8.96592 6.66452 -20.912 5.34182 9.32116 4.92538 9.15594 TIMING: 6364000 CPU: 16738.9, 0.0026032/step Wall: 16738.9, 0.0026032/step, 2.62923 hours remaining, 213.011719 MB of memory in use. ENERGY: 6364000 653.1808 1883.5017 1834.8462 101.9159 -212750.9866 18094.2048 0.0000 0.0000 34687.2557 -155496.0815 300.2902 -190183.3372 -155405.3282 299.2991 -54.9791 -23.7339 560832.4779 3.0805 3.1195 LDB: ============= START OF LOAD BALANCING ============== 16743.1 LDB: ============== END OF LOAD BALANCING =============== 16743.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16743.1 LDB: ============= START OF LOAD BALANCING ============== 16743.3 LDB: Largest compute 5798 load 0.024598 is 20.5% of average load 0.120277 LDB: Average compute 0.001371 is 1.1% of average load 0.120277 LDB: TIME 16743.3 LOAD: AVG 0.120277 MAX 0.169501 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 16743.3 LOAD: AVG 0.120277 MAX 0.169501 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 16743.3 LOAD: AVG 0.120277 MAX 0.169501 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16743.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16743.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6365000 WRITING COORDINATES TO RESTART FILE AT STEP 6365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6365000 -254.641 -11.5213 -73.6493 -11.5223 84.2966 -157.155 -73.6487 -157.153 116.9 GPRESSURE: 6365000 -229.032 3.06924 -96.346 -12.1651 128.411 -129.82 -24.5726 -154.945 140.17 PRESSAVG: 6365000 -20.8947 10.1073 -26.486 10.1073 5.09544 2.58129 -26.486 2.58127 30.0452 GPRESSAVG: 6365000 -20.7768 10.031 -26.2809 10.2238 5.16055 2.36674 -26.8797 2.59704 29.7374 TIMING: 6365000 CPU: 16741.6, 0.00264204/step Wall: 16741.6, 0.00264204/step, 2.66772 hours remaining, 210.886719 MB of memory in use. ENERGY: 6365000 601.4780 1949.7516 1805.7135 108.2938 -212655.7998 17974.1651 0.0000 0.0000 34681.0506 -155535.3472 300.2365 -190216.3978 -155438.8096 300.2087 -17.8147 13.1832 562659.7336 4.7487 4.7070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6365000 PRESSURE: 6366000 -373.613 -27.0036 78.8126 -27.0039 -396.291 45.0259 78.8128 45.0264 -191.875 GPRESSURE: 6366000 -379.197 -64.8729 16.4444 -5.74469 -279.263 62.259 101.256 -40.3087 -196.237 PRESSAVG: 6366000 4.25294 -16.7251 6.49206 -16.7251 -17.4497 -21.8054 6.49207 -21.8054 13.4634 GPRESSAVG: 6366000 4.24428 -16.2554 6.17995 -16.454 -17.2671 -21.4171 6.30208 -21.8817 13.5543 TIMING: 6366000 CPU: 16744.2, 0.00261324/step Wall: 16744.2, 0.00261324/step, 2.63792 hours remaining, 210.886719 MB of memory in use. ENERGY: 6366000 656.2368 1873.3395 1850.1904 109.8875 -212252.4663 17611.3865 0.0000 0.0000 34566.8521 -155584.5736 299.2479 -190151.4256 -155486.9605 299.4596 -320.5928 -284.8990 563207.4771 0.0889 0.1772 PRESSURE: 6367000 249.149 33.1181 -51.348 33.1176 113.643 166.56 -51.349 166.559 230.702 GPRESSURE: 6367000 241.628 53.2944 2.28309 55.4221 153.422 158.018 -130.836 164.254 293.753 PRESSAVG: 6367000 -22.0027 34.3162 -14.4608 34.3162 -23.2738 31.6157 -14.4608 31.6158 47.5899 GPRESSAVG: 6367000 -22.1608 34.2011 -14.2911 34.0288 -23.116 31.3897 -14.1402 31.449 47.5535 TIMING: 6367000 CPU: 16746.8, 0.00260466/step Wall: 16746.8, 0.00260466/step, 2.62854 hours remaining, 210.886719 MB of memory in use. ENERGY: 6367000 637.0537 1921.0936 1834.8211 102.8448 -213172.2649 18551.0105 0.0000 0.0000 34826.9307 -155298.5105 301.4994 -190125.4412 -155208.2498 300.2382 197.8313 229.6007 561703.1062 0.7711 0.7589 PRESSURE: 6368000 178.098 97.9263 -27.6854 97.9247 169.603 33.9882 -27.6845 33.9896 200.814 GPRESSURE: 6368000 176.082 104.316 8.28743 149.427 276.209 78.4601 -77.0806 25.2213 195.308 PRESSAVG: 6368000 -25.7555 1.30471 -24.1008 1.30469 -21.9331 9.61327 -24.1008 9.61323 27.408 GPRESSAVG: 6368000 -25.5402 1.45586 -24.1078 1.30621 -22.1347 9.92689 -24.2157 9.84624 27.3009 TIMING: 6368000 CPU: 16749.4, 0.00261258/step Wall: 16749.4, 0.00261258/step, 2.6358 hours remaining, 210.886719 MB of memory in use. ENERGY: 6368000 616.1038 1966.8318 1820.5547 109.0420 -213267.4487 18535.8902 0.0000 0.0000 34651.0023 -155568.0239 299.9764 -190219.0262 -155466.6571 300.1062 182.8382 215.8662 562315.2059 -6.7602 -6.7914 LDB: ============= START OF LOAD BALANCING ============== 16753.5 LDB: ============== END OF LOAD BALANCING =============== 16753.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16753.5 LDB: ============= START OF LOAD BALANCING ============== 16753.8 LDB: Largest compute 5798 load 0.026102 is 21.7% of average load 0.120324 LDB: Average compute 0.001365 is 1.1% of average load 0.120324 LDB: TIME 16753.8 LOAD: AVG 0.120324 MAX 0.171555 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 16753.8 LOAD: AVG 0.120324 MAX 0.171555 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: TIME 16753.8 LOAD: AVG 0.120324 MAX 0.171555 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16753.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16753.8 PRESSURE: 6369000 36.301 42.7811 -34.6047 42.782 -139.317 -41.3498 -34.6051 -41.3497 283.9 GPRESSURE: 6369000 59.1114 71.007 60.9848 -9.94075 -72.3341 -22.6792 -36.3733 -31.5156 292.011 PRESSAVG: 6369000 1.22624 -0.290577 7.74741 -0.290574 -13.5534 -21.4035 7.74739 -21.4034 25.3194 GPRESSAVG: 6369000 1.08969 -0.321896 8.18828 -0.395386 -13.7521 -21.7381 7.82268 -21.5008 25.4847 TIMING: 6369000 CPU: 16752, 0.00262823/step Wall: 16752, 0.00262823/step, 2.65087 hours remaining, 212.039062 MB of memory in use. ENERGY: 6369000 652.0176 1884.4158 1836.2648 111.0794 -212818.2664 18281.8985 0.0000 0.0000 34553.7059 -155498.8844 299.1341 -190052.5903 -155400.6714 299.9103 60.2949 92.9294 562620.7255 4.3307 4.2741 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6370000 WRITING COORDINATES TO RESTART FILE AT STEP 6370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6370000 79.0592 231.407 -192.539 231.407 -105.682 -46.3967 -192.538 -46.3956 -190.908 GPRESSURE: 6370000 204.167 157.544 -130.867 139.572 -137.972 3.72049 -186.119 -4.77887 -168.427 PRESSAVG: 6370000 -24.3718 35.7226 -36.0749 35.7226 16.6365 -2.37494 -36.0749 -2.37495 6.2998 GPRESSAVG: 6370000 -24.192 35.5963 -36.3729 35.7836 16.7578 -2.26638 -36.324 -2.29394 6.04318 TIMING: 6370000 CPU: 16754.7, 0.00268498/step Wall: 16754.7, 0.00268498/step, 2.70735 hours remaining, 212.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6370000 614.4200 1927.5024 1819.7325 102.8692 -212724.7687 18035.4989 0.0000 0.0000 34689.6835 -155535.0622 300.3113 -190224.7458 -155434.4013 299.9595 -72.5103 -34.0775 561647.5643 -0.4785 -0.4637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6370000 WRITING VELOCITIES TO RESTART FILE AT STEP 6370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6371000 -95.3611 -99.1955 -91.9394 -99.1952 -65.9145 194.466 -91.9406 194.464 -169.214 GPRESSURE: 6371000 -101.686 -102.309 -187.461 -78.2414 54.9534 130.409 -44.6136 229.275 -196.442 PRESSAVG: 6371000 4.39791 22.0636 -14.9617 22.0636 30.4619 -5.10266 -14.9616 -5.10268 -28.0033 GPRESSAVG: 6371000 4.65536 22.1827 -15.0755 21.6786 30.2774 -4.89801 -14.8285 -5.262 -28.0429 TIMING: 6371000 CPU: 16757.3, 0.00261949/step Wall: 16757.3, 0.00261949/step, 2.6406 hours remaining, 212.164062 MB of memory in use. ENERGY: 6371000 657.8990 1849.8212 1811.0489 101.7773 -212424.7805 17986.1947 0.0000 0.0000 34600.9848 -155417.0547 299.5434 -190018.0395 -155318.8014 299.7735 -110.1631 -81.0583 562152.8809 2.2855 2.2966 PRESSURE: 6372000 -137.231 67.6568 -20.0916 67.6578 -224.732 96.0532 -20.0917 96.0539 21.7629 GPRESSURE: 6372000 -121.422 51.3059 -44.4011 38.4902 -180.695 83.1038 -44.1155 84.6561 58.9675 PRESSAVG: 6372000 -9.843 15.5611 2.5002 15.5611 -4.76598 26.2163 2.5002 26.2163 12.5396 GPRESSAVG: 6372000 -9.70109 15.2994 2.38652 16.0398 -4.76717 25.894 2.31186 26.5136 12.6232 TIMING: 6372000 CPU: 16759.9, 0.00260364/step Wall: 16759.9, 0.00260364/step, 2.62389 hours remaining, 212.164062 MB of memory in use. ENERGY: 6372000 668.7383 1848.6080 1828.9305 107.0123 -212660.9553 18042.2855 0.0000 0.0000 34674.2204 -155491.1602 300.1774 -190165.3806 -155397.1271 299.7734 -113.4000 -81.0497 562323.2623 -0.6898 -0.6150 LDB: ============= START OF LOAD BALANCING ============== 16764.1 LDB: ============== END OF LOAD BALANCING =============== 16764.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16764.1 LDB: ============= START OF LOAD BALANCING ============== 16764.3 LDB: Largest compute 5797 load 0.024614 is 20.4% of average load 0.120362 LDB: Average compute 0.001364 is 1.1% of average load 0.120362 LDB: TIME 16764.3 LOAD: AVG 0.120362 MAX 0.168368 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 16764.3 LOAD: AVG 0.120362 MAX 0.168368 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: TIME 16764.3 LOAD: AVG 0.120362 MAX 0.168368 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16764.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16764.3 PRESSURE: 6373000 -201.983 -37.4303 -10.3971 -37.4298 -74.3114 -53.0777 -10.3958 -53.0764 -26.326 GPRESSURE: 6373000 -182.826 5.25073 -28.22 -122.927 -16.3273 -78.493 -23.8625 -99.9496 10.1992 PRESSAVG: 6373000 -3.91037 -31.5265 -1.54703 -31.5265 8.15917 3.47237 -1.54703 3.47235 1.95345 GPRESSAVG: 6373000 -4.07459 -31.4421 -1.29798 -31.6482 8.16503 3.62675 -1.8034 3.1395 2.13262 TIMING: 6373000 CPU: 16762.5, 0.00262178/step Wall: 16762.5, 0.00262178/step, 2.64145 hours remaining, 211.269531 MB of memory in use. ENERGY: 6373000 673.7565 1876.5813 1824.9104 113.5113 -212574.0562 18028.7784 0.0000 0.0000 34620.9221 -155435.5961 299.7160 -190056.5182 -155339.7074 299.6534 -100.8736 -62.9848 563126.0048 2.0674 2.0744 PRESSURE: 6374000 104.443 -182.607 -49.3728 -182.608 -3.54172 -105.31 -49.3724 -105.31 -222.595 GPRESSURE: 6374000 140.806 -194.517 -65.8091 -143.471 -13.5085 -209.507 30.8525 -106.756 -160.964 PRESSAVG: 6374000 12.2738 -3.04491 -10.8676 -3.04491 -11.3938 24.8015 -10.8676 24.8015 -4.10056 GPRESSAVG: 6374000 12.2883 -3.19294 -11.4532 -3.52558 -11.3409 24.8502 -10.3003 25.0314 -4.41262 TIMING: 6374000 CPU: 16765.2, 0.00260847/step Wall: 16765.2, 0.00260847/step, 2.62731 hours remaining, 211.472656 MB of memory in use. ENERGY: 6374000 608.6757 1912.0228 1825.4165 89.8464 -212600.7768 18018.3284 0.0000 0.0000 34572.8690 -155573.6181 299.3000 -190146.4871 -155468.3771 299.6551 -40.5643 -11.2220 562051.6513 -1.0735 -1.1551 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6375000 WRITING COORDINATES TO RESTART FILE AT STEP 6375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6375000 -247.236 138.457 136.838 138.458 74.7394 89.3816 136.838 89.3797 -144.401 GPRESSURE: 6375000 -209.724 118.438 101.498 120.345 105.128 70.6914 154.005 42.4262 -126.984 PRESSAVG: 6375000 -10.577 0.974476 -4.94641 0.97448 3.38147 14.4765 -4.94636 14.4764 -7.45972 GPRESSAVG: 6375000 -10.656 1.07319 -4.72286 1.05171 3.51541 14.4917 -5.02842 14.4133 -7.51977 TIMING: 6375000 CPU: 16767.8, 0.00263015/step Wall: 16767.8, 0.00263015/step, 2.64842 hours remaining, 211.472656 MB of memory in use. ENERGY: 6375000 603.6880 1910.4555 1846.0333 104.8393 -212625.1409 17900.3167 0.0000 0.0000 34462.9032 -155796.9051 298.3480 -190259.8083 -155707.9629 299.3441 -105.6324 -77.1931 562769.8760 -4.8851 -4.8868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6375000 WRITING VELOCITIES TO RESTART FILE AT STEP 6375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6376000 78.6984 -176.253 -12.8085 -176.255 -81.3782 -64.5104 -12.8091 -64.5094 -31.646 GPRESSURE: 6376000 106.341 -204.668 -55.42 -79.0353 9.95523 -17.088 -19.7121 -93.5781 -76.0093 PRESSAVG: 6376000 -0.148908 -11.085 -4.60725 -11.085 10.9647 22.4646 -4.60727 22.4647 3.54468 GPRESSAVG: 6376000 -0.0302152 -11.3642 -4.75306 -10.9307 11.1459 22.2958 -4.8379 22.3883 3.48203 TIMING: 6376000 CPU: 16770.4, 0.0026274/step Wall: 16770.4, 0.0026274/step, 2.64492 hours remaining, 211.472656 MB of memory in use. ENERGY: 6376000 659.1738 1867.2158 1834.1073 106.8846 -213003.4397 18178.6766 0.0000 0.0000 34550.8737 -155806.5079 299.1096 -190357.3817 -155713.6059 298.4337 -11.4419 13.4291 561987.0487 4.7868 4.8659 LDB: ============= START OF LOAD BALANCING ============== 16774.6 LDB: ============== END OF LOAD BALANCING =============== 16774.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16774.6 LDB: ============= START OF LOAD BALANCING ============== 16774.8 LDB: Largest compute 5798 load 0.025015 is 20.8% of average load 0.120315 LDB: Average compute 0.001364 is 1.1% of average load 0.120315 LDB: TIME 16774.8 LOAD: AVG 0.120315 MAX 0.173142 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.301 MB LDB: TIME 16774.8 LOAD: AVG 0.120315 MAX 0.173142 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.453 MB LDB: TIME 16774.8 LOAD: AVG 0.120315 MAX 0.173142 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.453 MB LDB: ============== END OF LOAD BALANCING =============== 16774.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16774.8 PRESSURE: 6377000 217.731 145.597 92.3803 145.598 -90.1765 -72.8758 92.3792 -72.8764 89.2172 GPRESSURE: 6377000 204.035 189.707 120.127 75.4633 -53.9578 -126.917 -35.1297 -24.8096 158.328 PRESSAVG: 6377000 15.5634 13.8514 6.81435 13.8515 15.6288 -15.1854 6.81435 -15.1854 1.78566 GPRESSAVG: 6377000 15.5821 13.7445 7.14538 13.8334 15.5021 -14.7791 6.80353 -14.8459 1.83366 TIMING: 6377000 CPU: 16773, 0.00263687/step Wall: 16773, 0.00263687/step, 2.65371 hours remaining, 211.269531 MB of memory in use. ENERGY: 6377000 659.3378 1867.0701 1823.8062 113.9225 -212705.5832 18223.7263 0.0000 0.0000 34637.6026 -155380.1176 299.8604 -190017.7202 -155279.0021 299.8332 72.2571 102.8018 563012.8625 10.9926 10.9726 PRESSURE: 6378000 20.7008 -94.6866 35.6519 -94.6863 -21.9051 86.6615 35.6529 86.6615 -86.4692 GPRESSURE: 6378000 100.736 -33.0693 -7.55643 -138.137 15.6257 60.929 108.606 170.309 -109.89 PRESSAVG: 6378000 13.1176 66.4694 14.7932 66.4694 -10.0971 4.18004 14.7931 4.18006 -16.5888 GPRESSAVG: 6378000 13.0554 66.4229 14.44 66.562 -10.0102 3.83765 14.8 4.19206 -16.6544 TIMING: 6378000 CPU: 16775.7, 0.00262568/step Wall: 16775.7, 0.00262568/step, 2.64173 hours remaining, 211.472656 MB of memory in use. ENERGY: 6378000 641.9401 1911.9698 1871.0960 103.7042 -212910.0876 18123.8685 0.0000 0.0000 34689.5378 -155567.9712 300.3100 -190257.5090 -155465.8923 300.2466 -29.2245 2.1572 562814.2439 -4.5228 -4.5364 PRESSURE: 6379000 36.9851 -56.7152 -91.6855 -56.7146 267.512 23.0115 -91.6859 23.0116 83.7394 GPRESSURE: 6379000 89.6686 -57.7925 -109.712 -29.0018 297.852 29.8791 -119.592 -46.222 111.699 PRESSAVG: 6379000 0.853798 4.43872 20.5214 4.43873 -45.0311 8.91201 20.5214 8.91194 30.2225 GPRESSAVG: 6379000 0.819804 4.25786 20.7553 4.38457 -45.0599 8.91734 20.6533 8.76844 30.6049 TIMING: 6379000 CPU: 16778.3, 0.00261237/step Wall: 16778.3, 0.00261237/step, 2.62761 hours remaining, 211.472656 MB of memory in use. ENERGY: 6379000 616.1285 1821.9714 1844.0571 105.2254 -213032.3697 18237.5734 0.0000 0.0000 34875.9410 -155531.4729 301.9237 -190407.4139 -155439.4138 300.2695 129.4120 166.4063 560947.1121 -4.6516 -4.5451 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6380000 WRITING COORDINATES TO RESTART FILE AT STEP 6380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6380000 85.7488 -41.3775 -39.162 -41.3768 -176.782 208.747 -39.1624 208.747 -2.73256 GPRESSURE: 6380000 166.98 -96.6438 -77.6197 74.1669 -155.476 230.921 -24.6948 150.733 -10.3912 PRESSAVG: 6380000 -15.6389 4.52252 -19.0492 4.52253 49.6155 18.6945 -19.0492 18.6945 -8.06468 GPRESSAVG: 6380000 -15.5573 4.32096 -19.0722 4.81072 49.7279 19.1356 -19.1303 18.7018 -8.23106 TIMING: 6380000 CPU: 16780.9, 0.00262422/step Wall: 16780.9, 0.00262422/step, 2.63879 hours remaining, 211.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6380000 623.9262 1861.7825 1850.9268 103.4897 -212634.9814 17962.6257 0.0000 0.0000 34457.4435 -155774.7870 298.3007 -190232.2305 -155683.7556 298.7377 -31.2551 0.3710 561423.8588 8.6373 8.6465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6380000 LDB: ============= START OF LOAD BALANCING ============== 16785.1 LDB: ============== END OF LOAD BALANCING =============== 16785.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16785.1 LDB: ============= START OF LOAD BALANCING ============== 16785.3 LDB: Largest compute 5798 load 0.025144 is 20.9% of average load 0.120415 LDB: Average compute 0.001362 is 1.1% of average load 0.120415 LDB: TIME 16785.3 LOAD: AVG 0.120415 MAX 0.17146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 16785.3 LOAD: AVG 0.120415 MAX 0.17146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 16785.3 LOAD: AVG 0.120415 MAX 0.17146 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16785.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16785.3 PRESSURE: 6381000 51.0989 -131.936 38.6869 -131.936 -122.22 24.2962 38.687 24.2955 -174.414 GPRESSURE: 6381000 70.2095 -81.512 12.5005 -121.731 -67.0504 10.6999 61.6709 49.3489 -153.355 PRESSAVG: 6381000 7.01412 -16.5679 -6.51575 -16.5679 5.15257 -10.1543 -6.51575 -10.1544 11.1444 GPRESSAVG: 6381000 6.87383 -16.0761 -6.4415 -17.1907 5.1921 -10.3044 -6.73236 -10.2208 11.13 TIMING: 6381000 CPU: 16783.5, 0.00262764/step Wall: 16783.5, 0.00262764/step, 2.64151 hours remaining, 210.246094 MB of memory in use. ENERGY: 6381000 623.4644 1851.0180 1822.9281 98.5976 -212972.2450 18090.8287 0.0000 0.0000 34623.5955 -155861.8126 299.7391 -190485.4081 -155766.5266 298.9593 -81.8450 -50.0652 562815.0408 7.7704 7.7320 PRESSURE: 6382000 -151.863 37.5655 161.211 37.5654 -140.194 -170.416 161.212 -170.417 -253.177 GPRESSURE: 6382000 -108.559 48.7637 114.217 76.4686 -136.919 -214.088 159.359 -69.4734 -208.847 PRESSAVG: 6382000 -10.6068 25.0049 13.6104 25.0049 8.9247 3.48943 13.6104 3.48942 -2.6086 GPRESSAVG: 6382000 -10.6501 24.6107 14.0847 25.0328 9.17463 3.14371 13.9243 3.64503 -2.77213 TIMING: 6382000 CPU: 16786.2, 0.00261732/step Wall: 16786.2, 0.00261732/step, 2.63041 hours remaining, 210.246094 MB of memory in use. ENERGY: 6382000 652.8571 1886.5672 1814.6861 107.9617 -212698.8606 17902.1872 0.0000 0.0000 34403.6213 -155930.9801 297.8348 -190334.6014 -155837.8383 298.9872 -181.7449 -151.4416 561902.0641 -1.4302 -1.4159 PRESSURE: 6383000 -175.8 -103.612 141.647 -103.611 -97.1935 -7.19302 141.647 -7.19162 53.7893 GPRESSURE: 6383000 -125.88 -127.454 76.8976 -243.319 -53.3638 74.3139 84.3493 7.88963 71.0743 PRESSAVG: 6383000 13.1625 -7.84547 8.64055 -7.84551 8.30415 1.48645 8.64056 1.48641 -15.5861 GPRESSAVG: 6383000 13.2135 -7.8752 7.70901 -7.64441 8.15341 1.63454 8.85611 1.35623 -15.4947 TIMING: 6383000 CPU: 16788.8, 0.00260761/step Wall: 16788.8, 0.00260761/step, 2.61993 hours remaining, 210.246094 MB of memory in use. ENERGY: 6383000 614.7250 1876.3067 1847.5841 113.4720 -212838.7069 18019.4697 0.0000 0.0000 34498.2785 -155868.8708 298.6542 -190367.1493 -155776.2739 298.4985 -73.0682 -36.0564 562218.8427 1.9602 1.9574 PRESSURE: 6384000 -131.043 -18.4597 55.3234 -18.4596 43.674 28.9968 55.3241 28.9951 -131.889 GPRESSURE: 6384000 -72.8873 41.4545 52.1943 6.97381 63.1131 -22.6102 -7.94422 80.9752 -103.964 PRESSAVG: 6384000 -19.9469 -9.14862 18.8914 -9.14858 3.62703 -23.9029 18.8914 -23.9029 7.18241 GPRESSAVG: 6384000 -20.0392 -8.93739 19.3102 -9.2596 3.85067 -23.4863 18.4724 -24.4613 7.41677 TIMING: 6384000 CPU: 16791.4, 0.00261471/step Wall: 16791.4, 0.00261471/step, 2.62633 hours remaining, 210.246094 MB of memory in use. ENERGY: 6384000 651.4117 1942.9158 1812.1028 121.4199 -212596.5078 17956.2990 0.0000 0.0000 34544.3782 -155567.9805 299.0533 -190112.3587 -155471.1016 299.5523 -73.0859 -37.9128 561233.5343 -3.0458 -2.9239 LDB: ============= START OF LOAD BALANCING ============== 16795.5 LDB: ============== END OF LOAD BALANCING =============== 16795.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16795.5 LDB: ============= START OF LOAD BALANCING ============== 16795.8 LDB: Largest compute 5798 load 0.025355 is 21.1% of average load 0.120352 LDB: Average compute 0.001369 is 1.1% of average load 0.120352 LDB: TIME 16795.8 LOAD: AVG 0.120352 MAX 0.172564 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 16795.8 LOAD: AVG 0.120352 MAX 0.172564 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 16795.8 LOAD: AVG 0.120352 MAX 0.172564 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: ============== END OF LOAD BALANCING =============== 16795.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16795.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6385000 WRITING COORDINATES TO RESTART FILE AT STEP 6385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6385000 -196.254 -49.8684 -126.666 -49.8674 -105.567 27.7108 -126.666 27.7099 -97.6583 GPRESSURE: 6385000 -104.129 -50.1051 -92.5705 -7.14808 -76.3702 19.7489 -158.026 24.7834 -117.586 PRESSAVG: 6385000 -31.9998 3.26927 -4.89347 3.2693 0.31313 -5.30443 -4.89351 -5.30445 29.0471 GPRESSAVG: 6385000 -32.1273 3.27652 -5.00692 3.58933 0.25477 -5.57633 -4.99901 -5.01098 28.9027 TIMING: 6385000 CPU: 16794.1, 0.00273022/step Wall: 16794.1, 0.00273022/step, 2.74159 hours remaining, 210.957031 MB of memory in use. ENERGY: 6385000 636.4454 1825.5804 1826.1343 97.1902 -212875.2523 18061.6881 0.0000 0.0000 34530.9545 -155897.2594 298.9371 -190428.2139 -155810.7776 299.1366 -133.1596 -99.3617 561817.5979 -0.8798 -0.9899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6385000 PRESSURE: 6386000 -162.168 67.9679 -10.1373 67.9678 -202.879 -75.8608 -10.1372 -75.8595 -20.5322 GPRESSURE: 6386000 -84.021 70.5701 -43.4495 -14.8977 -188.216 -150.684 27.3687 -119.494 -10.4788 PRESSAVG: 6386000 -16.3665 10.9124 -1.82414 10.9124 35.6559 -32.248 -1.82414 -32.248 3.8618 GPRESSAVG: 6386000 -16.4048 10.9452 -1.15923 10.829 35.7191 -32.2016 -1.86382 -32.2855 3.84938 TIMING: 6386000 CPU: 16796.7, 0.00261734/step Wall: 16796.7, 0.00261734/step, 2.62752 hours remaining, 210.957031 MB of memory in use. ENERGY: 6386000 664.0393 1843.1766 1814.5305 106.7760 -212462.6769 17972.3001 0.0000 0.0000 34579.5799 -155482.2744 299.3581 -190061.8543 -155384.3536 299.5184 -128.5264 -94.2385 563821.2497 7.7171 7.7212 PRESSURE: 6387000 179.385 -17.3521 -44.5011 -17.3524 151.29 -153.226 -44.501 -153.226 148.395 GPRESSURE: 6387000 179.718 54.8924 -18.1966 -65.7912 189.122 -167.613 -54.9212 -139.572 212.665 PRESSAVG: 6387000 -26.0581 7.98939 -31.3694 7.98942 42.4343 4.40568 -31.3694 4.40568 -15.0349 GPRESSAVG: 6387000 -25.9992 8.09426 -31.6276 8.28746 42.3987 4.19397 -31.0349 3.93604 -14.9114 TIMING: 6387000 CPU: 16799.3, 0.0026037/step Wall: 16799.3, 0.0026037/step, 2.6131 hours remaining, 210.957031 MB of memory in use. ENERGY: 6387000 620.8494 1888.7533 1815.8293 111.3932 -213235.6805 18493.5605 0.0000 0.0000 34825.1526 -155480.1421 301.4840 -190305.2947 -155385.8404 299.5355 159.6900 193.8351 562397.1780 0.4471 0.4960 PRESSURE: 6388000 378.152 -147.306 -53.8374 -147.307 223.403 82.8989 -53.8389 82.8994 14.5018 GPRESSURE: 6388000 397.991 -154.98 -4.94286 -166.43 245.073 3.66916 -106.88 78.5439 62.3222 PRESSAVG: 6388000 -25.9199 15.01 -31.568 15.0101 35.4756 -1.02805 -31.568 -1.02806 -28.1999 GPRESSAVG: 6388000 -25.7948 14.771 -32.1179 14.6918 35.5301 -0.715871 -31.3972 -0.784091 -28.3233 TIMING: 6388000 CPU: 16801.9, 0.00260684/step Wall: 16801.9, 0.00260684/step, 2.61553 hours remaining, 210.957031 MB of memory in use. ENERGY: 6388000 636.6425 1859.4518 1817.6687 101.2214 -213180.8750 18657.2179 0.0000 0.0000 34458.6632 -155650.0093 298.3113 -190108.6726 -155554.1794 299.3546 205.3522 235.1288 562505.7778 -6.2147 -6.1960 LDB: ============= START OF LOAD BALANCING ============== 16806.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16806.1 LDB: =============== DONE WITH MIGRATION ================ 16806.1 LDB: ============= START OF LOAD BALANCING ============== 16806.3 LDB: Largest compute 5798 load 0.024639 is 20.5% of average load 0.120402 LDB: Average compute 0.001369 is 1.1% of average load 0.120402 LDB: TIME 16806.3 LOAD: AVG 0.120402 MAX 0.167793 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 16806.4 LOAD: AVG 0.120402 MAX 0.167793 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: TIME 16806.4 LOAD: AVG 0.120402 MAX 0.167793 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: ============== END OF LOAD BALANCING =============== 16806.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16806.4 PRESSURE: 6389000 28.6587 36.4247 59.1266 36.4253 -46.9855 91.5326 59.1271 91.533 -45.9384 GPRESSURE: 6389000 93.696 -63.666 -3.83417 82.3575 -24.5412 49.8637 161.729 106.335 -38.2427 PRESSAVG: 6389000 -0.331584 3.24968 6.06237 3.24965 22.6003 -27.6241 6.06238 -27.6241 -17.7075 GPRESSAVG: 6389000 -0.392395 2.97132 6.19066 3.4997 22.6889 -27.9608 6.06043 -27.0742 -17.6255 TIMING: 6389000 CPU: 16804.6, 0.00262944/step Wall: 16804.6, 0.00262944/step, 2.63747 hours remaining, 213.066406 MB of memory in use. ENERGY: 6389000 639.9914 1903.3093 1831.7691 91.0229 -212864.3615 18192.9266 0.0000 0.0000 34464.0904 -155741.2518 298.3583 -190205.3422 -155657.5365 299.3146 -21.4217 10.3040 563176.6722 1.5204 1.5570 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6390000 WRITING COORDINATES TO RESTART FILE AT STEP 6390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6390000 -17.17 19.7222 0.16247 19.7221 -202.162 54.4218 0.162673 54.4222 -172.147 GPRESSURE: 6390000 -6.91282 9.17043 -13.3229 -13.851 -172.289 29.0515 -35.6255 30.61 -126.137 PRESSAVG: 6390000 -1.49572 -0.629111 -23.5985 -0.629152 -14.364 -15.2613 -23.5985 -15.2613 2.64235 GPRESSAVG: 6390000 -1.35623 -0.424479 -23.6329 -0.821935 -14.3949 -15.0959 -23.3354 -15.3209 2.62369 TIMING: 6390000 CPU: 16807.2, 0.00262922/step Wall: 16807.2, 0.00262922/step, 2.63652 hours remaining, 213.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6390000 672.5869 1892.7879 1831.3756 114.3531 -212923.0562 18163.3303 0.0000 0.0000 34568.5434 -155680.0790 299.2625 -190248.6224 -155586.7823 298.9727 -130.4931 -101.7794 562559.5341 -4.4058 -4.3758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6390000 PRESSURE: 6391000 170.234 -111.176 -99.4724 -111.176 154.338 97.7466 -99.4722 97.747 79.3253 GPRESSURE: 6391000 229.206 -145.199 -191.33 -78.1818 148.99 57.5029 -48.9539 156.581 134.26 PRESSAVG: 6391000 -2.0359 17.8248 -12.6478 17.8248 -1.68494 2.783 -12.6478 2.78299 8.80921 GPRESSAVG: 6391000 -2.16205 17.7051 -12.7793 17.774 -1.48907 2.89722 -12.7181 2.43712 8.57852 TIMING: 6391000 CPU: 16809.8, 0.00261288/step Wall: 16809.8, 0.00261288/step, 2.61941 hours remaining, 213.269531 MB of memory in use. ENERGY: 6391000 640.2508 1885.1888 1827.4333 100.0957 -212686.6880 18199.5774 0.0000 0.0000 34492.8374 -155541.3046 298.6071 -190034.1420 -155438.7217 299.4504 134.6324 170.8188 560677.8562 1.6961 1.6425 PRESSURE: 6392000 -234.467 78.1048 -76.2161 78.1045 -100.717 154.361 -76.2173 154.361 -247.202 GPRESSURE: 6392000 -212.73 3.95474 -10.9912 115.308 -84.635 128.547 -59.6366 75.302 -200.319 PRESSAVG: 6392000 17.6132 2.47836 -0.0138868 2.47834 11.1637 -8.07277 -0.0138812 -8.07277 -24.0778 GPRESSAVG: 6392000 17.656 2.67488 0.478614 2.5236 11.0583 -8.14589 0.0820632 -7.92651 -24.1274 TIMING: 6392000 CPU: 16812.4, 0.00261158/step Wall: 16812.4, 0.00261158/step, 2.61738 hours remaining, 213.269531 MB of memory in use. ENERGY: 6392000 652.2876 1887.4445 1817.1077 106.0609 -212158.8411 17728.3287 0.0000 0.0000 34399.3506 -155568.2612 297.7978 -189967.6118 -155462.2292 299.4216 -194.1287 -165.8949 562295.4802 1.5664 1.5290 LDB: ============= START OF LOAD BALANCING ============== 16816.6 LDB: ============== END OF LOAD BALANCING =============== 16816.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16816.6 LDB: ============= START OF LOAD BALANCING ============== 16816.8 LDB: Largest compute 5798 load 0.025922 is 21.5% of average load 0.120319 LDB: Average compute 0.001370 is 1.1% of average load 0.120319 LDB: TIME 16816.8 LOAD: AVG 0.120319 MAX 0.170061 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.168 MB LDB: TIME 16816.8 LOAD: AVG 0.120319 MAX 0.170061 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 16816.8 LOAD: AVG 0.120319 MAX 0.170061 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16816.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16816.8 PRESSURE: 6393000 384.881 -152.769 -79.0293 -152.769 247.899 -313.015 -79.0294 -313.015 -45.6728 GPRESSURE: 6393000 383.209 -126.664 -69.7532 -122.93 280.984 -317.013 -101.222 -277.258 29.1841 PRESSAVG: 6393000 11.2492 9.30474 -15.7598 9.30471 2.23415 3.5779 -15.7598 3.57791 -0.763296 GPRESSAVG: 6393000 10.9931 9.13489 -15.6431 9.26831 2.40746 3.70151 -16.099 3.77719 -0.56329 TIMING: 6393000 CPU: 16815, 0.00262642/step Wall: 16815, 0.00262642/step, 2.63152 hours remaining, 212.812500 MB of memory in use. ENERGY: 6393000 620.0320 1941.5343 1821.0963 102.9194 -213172.2269 18406.4859 0.0000 0.0000 34715.9012 -155564.2578 300.5382 -190280.1590 -155474.2081 298.9411 195.7023 231.1256 562230.3459 4.2400 4.2791 PRESSURE: 6394000 112.428 -55.006 51.3015 -55.0059 -144.77 -33.5106 51.3017 -33.5091 -78.9867 GPRESSURE: 6394000 154.888 -66.4342 118.558 -106.331 -152.64 -22.92 -16.9907 42.2547 -29.1903 PRESSAVG: 6394000 10.2247 -16.5382 12.2546 -16.5382 34.6336 3.53552 12.2547 3.53552 -12.4042 GPRESSAVG: 6394000 10.1047 -16.3995 12.3734 -16.2234 34.8437 3.51805 12.5325 4.01528 -12.6941 TIMING: 6394000 CPU: 16817.7, 0.00261313/step Wall: 16817.7, 0.00261313/step, 2.61749 hours remaining, 213.011719 MB of memory in use. ENERGY: 6394000 639.1600 1884.9643 1819.8984 110.3940 -213063.5449 18236.5303 0.0000 0.0000 34968.5451 -155404.0529 302.7254 -190372.5980 -155316.2831 299.9796 -37.1096 -8.9806 562008.5307 10.8180 10.7514 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6395000 WRITING COORDINATES TO RESTART FILE AT STEP 6395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6395000 19.2878 47.6605 -6.67246 47.6607 9.8884 101.709 -6.67262 101.71 -347.233 GPRESSURE: 6395000 82.6365 122.679 -59.125 27.4325 -11.2054 129.617 10.6049 67.7472 -283.738 PRESSAVG: 6395000 22.2271 -2.31574 -1.89358 -2.31574 2.2423 -5.49911 -1.89361 -5.49904 -34.2543 GPRESSAVG: 6395000 22.3321 -2.27719 -2.29454 -3.43777 1.94541 -5.66942 -1.6611 -5.98535 -34.1523 TIMING: 6395000 CPU: 16820.4, 0.00269607/step Wall: 16820.4, 0.00269607/step, 2.69981 hours remaining, 213.136719 MB of memory in use. ENERGY: 6395000 637.0510 1869.9620 1839.5146 105.9247 -212071.5054 17746.0845 0.0000 0.0000 34617.0839 -155255.8847 299.6828 -189872.9686 -155159.0219 300.0877 -106.0189 -70.7690 563622.9708 -3.2616 -3.2916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6395000 PRESSURE: 6396000 115.665 -57.0782 59.9197 -57.0774 -147.842 14.2782 59.9191 14.2786 158.912 GPRESSURE: 6396000 141.703 35.5553 90.3669 -106.751 -74.4449 28.55 92.5054 1.05563 172.195 PRESSAVG: 6396000 8.82665 15.2734 17.2445 15.2734 -37.8165 13.5236 17.2445 13.5235 10.9027 GPRESSAVG: 6396000 8.93568 15.3322 17.548 15.7805 -37.8833 13.5107 16.7177 13.5625 10.8881 TIMING: 6396000 CPU: 16823, 0.00261142/step Wall: 16823, 0.00261142/step, 2.61433 hours remaining, 213.136719 MB of memory in use. ENERGY: 6396000 623.2885 1903.2122 1845.1334 110.5575 -212832.4685 18179.6509 0.0000 0.0000 34440.4134 -155730.2127 298.1533 -190170.6261 -155632.4136 300.0542 42.2449 79.8176 561240.9182 -6.0290 -6.0198 LDB: ============= START OF LOAD BALANCING ============== 16827.1 LDB: ============== END OF LOAD BALANCING =============== 16827.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16827.1 LDB: ============= START OF LOAD BALANCING ============== 16827.4 LDB: Largest compute 5798 load 0.024421 is 20.3% of average load 0.120325 LDB: Average compute 0.001368 is 1.1% of average load 0.120325 LDB: TIME 16827.4 LOAD: AVG 0.120325 MAX 0.169455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 16827.4 LOAD: AVG 0.120325 MAX 0.169455 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 16827.4 LOAD: AVG 0.120325 MAX 0.169455 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 16827.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16827.4 PRESSURE: 6397000 320.271 27.0162 -25.3845 27.0168 -74.0552 114.933 -25.3845 114.933 -57.3965 GPRESSURE: 6397000 331.047 -56.6811 -65.2702 -24.1156 -52.0857 55.9137 23.6634 104.477 2.9575 PRESSAVG: 6397000 54.6865 -4.83037 18.4334 -4.83039 -7.69083 -6.71325 18.4334 -6.71327 -26.5921 GPRESSAVG: 6397000 54.5032 -5.01524 18.0671 -4.78831 -7.39108 -6.59097 18.5299 -6.67759 -26.6098 TIMING: 6397000 CPU: 16825.6, 0.00262989/step Wall: 16825.6, 0.00262989/step, 2.63208 hours remaining, 212.039062 MB of memory in use. ENERGY: 6397000 645.7451 1869.1917 1838.7121 95.8666 -213216.2651 18310.0945 0.0000 0.0000 34438.9640 -156017.6909 298.1408 -190456.6550 -155928.1871 298.6398 62.9398 93.9729 561561.0320 6.8012 6.8341 PRESSURE: 6398000 51.064 99.8779 139.113 99.8774 8.12649 -37.5931 139.113 -37.5926 182.741 GPRESSURE: 6398000 144.497 176.821 94.4219 106.772 46.3642 -110.217 105.231 13.1708 153.814 PRESSAVG: 6398000 -9.33766 5.11123 -0.975006 5.11122 4.77558 2.2716 -0.975002 2.27165 23.3972 GPRESSAVG: 6398000 -9.46223 5.11313 -1.06647 5.36406 4.61767 2.29019 -0.920424 2.17269 23.5719 TIMING: 6398000 CPU: 16828.2, 0.00261429/step Wall: 16828.2, 0.00261429/step, 2.61575 hours remaining, 212.039062 MB of memory in use. ENERGY: 6398000 655.9524 1857.5449 1841.6801 100.9347 -213138.0120 18338.3917 0.0000 0.0000 34707.2307 -155636.2773 300.4632 -190343.5080 -155539.1724 299.0597 80.6439 114.8917 560757.6299 6.2784 6.2424 PRESSURE: 6399000 -92.2192 -3.09237 -185.175 -3.09326 -67.8727 264.961 -185.176 264.963 103.164 GPRESSURE: 6399000 -65.3904 -32.7637 -195.462 -0.881728 -19.2829 224.287 -115.881 330.014 134.729 PRESSAVG: 6399000 1.69673 20.3053 7.18364 20.3053 19.263 -15.1332 7.18367 -15.1332 -18.8799 GPRESSAVG: 6399000 1.93017 20.6365 7.86269 20.1094 19.4442 -14.9581 6.83157 -15.1393 -19.0313 TIMING: 6399000 CPU: 16830.8, 0.00260556/step Wall: 16830.8, 0.00260556/step, 2.60628 hours remaining, 212.039062 MB of memory in use. ENERGY: 6399000 630.6266 1859.4467 1825.6546 105.1940 -212420.8071 17956.7389 0.0000 0.0000 34500.6458 -155542.5007 298.6747 -190043.1465 -155454.3635 299.3313 -18.9759 16.6853 562932.0382 0.6933 0.7810 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6400000 WRITING COORDINATES TO RESTART FILE AT STEP 6400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6400000 -56.9662 3.89413 -45.975 3.89385 -277.242 141.159 -45.9729 141.158 45.5564 GPRESSURE: 6400000 -44.0707 -16.9102 -75.6345 -26.1888 -173.127 145.025 5.53302 177.341 33.6092 PRESSAVG: 6400000 -17.5498 -17.0369 7.37519 -17.0369 -3.2772 16.493 7.3752 16.493 7.63947 GPRESSAVG: 6400000 -17.7439 -17.5838 7.498 -17.0182 -3.26338 16.6596 7.61532 16.4587 7.6579 TIMING: 6400000 CPU: 16833.5, 0.00267051/step Wall: 16833.5, 0.00267051/step, 2.67051 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6400000 666.4233 1928.9018 1807.9307 107.3171 -213027.0491 18027.3792 0.0000 0.0000 34470.2032 -156018.8939 298.4112 -190489.0970 -155928.9797 299.0658 -96.2173 -61.1963 562070.2461 -4.3959 -4.4498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400000 LDB: ============= START OF LOAD BALANCING ============== 16837.6 LDB: ============== END OF LOAD BALANCING =============== 16837.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16837.6 LDB: ============= START OF LOAD BALANCING ============== 16837.9 LDB: Largest compute 5798 load 0.023811 is 19.8% of average load 0.120301 LDB: Average compute 0.001362 is 1.1% of average load 0.120301 LDB: TIME 16837.9 LOAD: AVG 0.120301 MAX 0.169713 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 16837.9 LOAD: AVG 0.120301 MAX 0.169713 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 16837.9 LOAD: AVG 0.120301 MAX 0.169713 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 16837.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16837.9 PRESSURE: 6401000 182.818 -185.866 13.6731 -185.866 186.146 18.3873 13.6731 18.3861 54.0644 GPRESSURE: 6401000 222.048 -193.2 12.3224 -213.451 241.154 47.0282 -0.168054 -23.8001 60.4508 PRESSAVG: 6401000 33.2883 -13.0689 8.94066 -13.0689 -15.07 -21.3803 8.9407 -21.3803 11.7405 GPRESSAVG: 6401000 33.4254 -12.8269 9.18049 -13.1668 -15.1035 -21.5043 9.19004 -21.368 11.7699 TIMING: 6401000 CPU: 16836.1, 0.0026291/step Wall: 16836.1, 0.0026291/step, 2.62837 hours remaining, 211.199219 MB of memory in use. ENERGY: 6401000 624.9775 1900.3903 1812.1065 103.2533 -213653.5906 18599.1496 0.0000 0.0000 34484.7805 -156128.9328 298.5374 -190613.7133 -156037.9639 297.8457 141.0094 174.5510 563272.7267 9.9862 10.0306 PRESSURE: 6402000 -34.4002 -125.58 1.51575 -125.579 -87.1512 -41.0104 1.51514 -41.0114 195.213 GPRESSURE: 6402000 -20.5909 -108.301 43.8103 -134.903 -17.6557 -7.88193 5.93465 -94.1491 203.278 PRESSAVG: 6402000 18.9429 -13.139 1.72325 -13.139 10.46 6.94226 1.72323 6.94227 -26.663 GPRESSAVG: 6402000 19.219 -13.1578 1.66609 -12.8862 10.2922 6.98755 1.66336 7.32468 -26.6128 TIMING: 6402000 CPU: 16838.7, 0.00261111/step Wall: 16838.7, 0.00261111/step, 2.60966 hours remaining, 211.199219 MB of memory in use. ENERGY: 6402000 637.3105 1904.5907 1839.2858 100.0862 -212843.6026 18178.1812 0.0000 0.0000 34556.6396 -155627.5086 299.1595 -190184.1481 -155530.9463 298.2142 24.5537 55.0104 562416.1018 0.9133 0.9661 PRESSURE: 6403000 8.55601 71.305 100.925 71.3053 -104.286 128.319 100.926 128.319 79.2817 GPRESSURE: 6403000 66.1404 6.31817 55.0034 17.8102 -83.983 130.412 117.356 106.634 110.106 PRESSAVG: 6403000 48.1523 -56.0862 0.185253 -56.0862 -25.0069 13.6983 0.185232 13.6983 -36.4381 GPRESSAVG: 6403000 47.9737 -56.4192 0.150546 -56.108 -25.2812 13.9204 0.0570114 13.3229 -36.1767 TIMING: 6403000 CPU: 16841.3, 0.00261191/step Wall: 16841.3, 0.00261191/step, 2.60973 hours remaining, 211.199219 MB of memory in use. ENERGY: 6403000 650.8632 1928.4459 1847.5562 102.2831 -212945.1567 18100.2456 0.0000 0.0000 34785.2989 -155530.4639 301.1390 -190315.7627 -155435.3082 299.6026 -5.4828 30.7544 560808.5200 -4.4309 -4.4947 PRESSURE: 6404000 -173.456 -18.3761 -4.74176 -18.3768 -393.11 45.001 -4.74205 45.0012 -12.749 GPRESSURE: 6404000 -120.894 44.0485 86.2049 38.5265 -393.029 32.9311 43.8116 56.1902 27.2962 PRESSAVG: 6404000 31.5937 -11.2939 15.8181 -11.2938 2.46868 4.94383 15.8182 4.94384 -18.5241 GPRESSAVG: 6404000 31.4629 -11.114 15.9162 -11.0847 2.74815 4.91115 16.269 4.7906 -18.6087 TIMING: 6404000 CPU: 16843.9, 0.00260488/step Wall: 16843.9, 0.00260488/step, 2.60199 hours remaining, 211.199219 MB of memory in use. ENERGY: 6404000 642.8661 1902.5133 1839.6905 111.1603 -212791.5624 18129.9478 0.0000 0.0000 34522.5074 -155642.8770 298.8640 -190165.3844 -155547.0988 299.9642 -193.1049 -162.2090 563248.5686 5.1794 5.2008 LDB: ============= START OF LOAD BALANCING ============== 16848.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16848.1 LDB: =============== DONE WITH MIGRATION ================ 16848.1 LDB: ============= START OF LOAD BALANCING ============== 16848.4 LDB: Largest compute 5798 load 0.023567 is 19.6% of average load 0.120275 LDB: Average compute 0.001366 is 1.1% of average load 0.120275 LDB: TIME 16848.4 LOAD: AVG 0.120275 MAX 0.171128 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 16848.4 LOAD: AVG 0.120275 MAX 0.171128 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 16848.4 LOAD: AVG 0.120275 MAX 0.171128 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16848.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16848.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6405000 WRITING COORDINATES TO RESTART FILE AT STEP 6405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6405000 134.544 -6.81462 -50.4351 -6.81339 161.99 61.1699 -50.4344 61.1699 149.301 GPRESSURE: 6405000 217.206 52.1404 -29.4708 -56.0902 142.091 107.446 -10.759 4.99368 180.774 PRESSAVG: 6405000 21.7038 39.9667 -7.58299 39.9668 -0.108384 8.8603 -7.58299 8.86028 -29.2182 GPRESSAVG: 6405000 22.1105 39.8189 -7.34105 39.8981 -0.476074 8.98633 -7.98165 8.89213 -29.1924 TIMING: 6405000 CPU: 16846.6, 0.00264937/step Wall: 16846.6, 0.00264937/step, 2.64569 hours remaining, 211.652344 MB of memory in use. ENERGY: 6405000 654.4980 1935.5937 1823.3964 107.0705 -213289.5026 18404.7584 0.0000 0.0000 34491.0784 -155873.1071 298.5919 -190364.1855 -155781.4265 299.4473 148.6115 180.0235 560024.5472 -2.5409 -2.5193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6405000 PRESSURE: 6406000 -432.417 25.0433 193.924 25.0444 -366.201 120.791 193.924 120.793 -241.46 GPRESSURE: 6406000 -410.27 61.134 119.367 -4.05826 -269.145 80.0757 205.484 98.8293 -253.059 PRESSAVG: 6406000 15.362 18.0935 54.3356 18.0935 15.0336 -8.77661 54.3356 -8.77654 -37.5887 GPRESSAVG: 6406000 15.4148 18.3952 54.1053 18.2138 14.9874 -9.17695 54.4614 -8.80081 -37.4984 TIMING: 6406000 CPU: 16849.2, 0.00261054/step Wall: 16849.2, 0.00261054/step, 2.60619 hours remaining, 211.652344 MB of memory in use. ENERGY: 6406000 631.6908 1868.2052 1849.9576 104.3027 -212530.9423 17740.5680 0.0000 0.0000 34130.8824 -156205.3356 295.4737 -190336.2180 -156114.7562 297.9777 -346.6928 -310.8246 563552.7877 -2.3977 -2.3654 PRESSURE: 6407000 -188.203 -128.279 -31.3739 -128.279 -80.0516 -6.35427 -31.3742 -6.35456 141.843 GPRESSURE: 6407000 -137.998 -107.798 -15.6068 -117.426 20.6663 -47.6864 -8.60536 71.9878 98.5476 PRESSAVG: 6407000 -19.1142 21.1125 10.5155 21.1124 13.1461 5.02244 10.5155 5.02249 5.7166 GPRESSAVG: 6407000 -18.9608 21.0752 10.3161 20.691 13.0159 5.12673 10.3973 5.7725 5.63113 TIMING: 6407000 CPU: 16851.8, 0.00262255/step Wall: 16851.8, 0.00262255/step, 2.61746 hours remaining, 211.652344 MB of memory in use. ENERGY: 6407000 638.0501 1844.2711 1818.2133 113.0980 -213239.1710 18323.9136 0.0000 0.0000 34347.6083 -156154.0165 297.3499 -190501.6249 -156056.8325 297.6667 -42.1371 -6.2615 561928.0745 -0.0838 -0.1046 PRESSURE: 6408000 -31.0411 -126.11 -50.6455 -126.11 102.595 1.41689 -50.6452 1.41817 -91.386 GPRESSURE: 6408000 -1.64827 -164.678 18.216 -97.7267 124.338 91.5906 -148.788 -22.4071 -52.7456 PRESSAVG: 6408000 -0.537152 -2.21519 23.2156 -2.21521 5.38725 15.2694 23.2156 15.2694 -17.7241 GPRESSAVG: 6408000 -0.559615 -2.72255 23.3432 -2.19196 5.42675 15.6308 23.3283 14.682 -18.0591 TIMING: 6408000 CPU: 16854.4, 0.00260623/step Wall: 16854.4, 0.00260623/step, 2.60044 hours remaining, 211.652344 MB of memory in use. ENERGY: 6408000 637.4323 1862.9659 1826.2777 113.9816 -212780.2074 18062.5377 0.0000 0.0000 34751.7377 -155525.2745 300.8485 -190277.0122 -155432.7045 299.0671 -6.6107 23.3147 561621.5949 -4.2913 -4.3973 LDB: ============= START OF LOAD BALANCING ============== 16858.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16858.6 LDB: =============== DONE WITH MIGRATION ================ 16858.6 LDB: ============= START OF LOAD BALANCING ============== 16858.8 LDB: Largest compute 5798 load 0.023705 is 19.7% of average load 0.120287 LDB: Average compute 0.001365 is 1.1% of average load 0.120287 LDB: TIME 16858.8 LOAD: AVG 0.120287 MAX 0.173673 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 16858.8 LOAD: AVG 0.120287 MAX 0.173673 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 16858.8 LOAD: AVG 0.120287 MAX 0.173673 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16858.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16858.9 PRESSURE: 6409000 -168.126 75.4768 53.8287 75.4766 -167.038 28.013 53.8288 28.0122 27.9567 GPRESSURE: 6409000 -140.464 26.984 26.2683 105.237 -141.947 -3.72107 38.0456 18.2447 83.8963 PRESSAVG: 6409000 -8.78989 12.08 -18.1908 12.0801 4.51583 -7.34016 -18.1909 -7.34011 -1.48609 GPRESSAVG: 6409000 -8.92695 12.256 -17.9552 12.6418 4.37244 -7.48528 -18.3265 -7.44207 -1.25864 TIMING: 6409000 CPU: 16857.1, 0.00262024/step Wall: 16857.1, 0.00262024/step, 2.61369 hours remaining, 210.175781 MB of memory in use. ENERGY: 6409000 610.0974 1903.9858 1823.1199 111.1990 -212820.6659 18124.2475 0.0000 0.0000 34592.9521 -155655.0643 299.4738 -190248.0164 -155559.6323 299.4696 -102.4026 -66.1717 562864.3296 -1.9201 -1.9377 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6410000 WRITING COORDINATES TO RESTART FILE AT STEP 6410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6410000 77.474 -92.1623 69.454 -92.1606 100.711 126.405 69.4525 126.405 -57.8902 GPRESSURE: 6410000 69.5561 -62.4306 122.049 -112.089 99.9107 102.425 72.2748 142.722 43.4741 PRESSAVG: 6410000 21.0571 -7.2177 -6.32089 -7.21769 -11.4377 -6.10844 -6.32088 -6.10844 -12.2173 GPRESSAVG: 6410000 21.256 -7.25031 -6.66589 -7.80666 -11.6455 -6.3749 -6.23427 -5.86344 -12.3294 TIMING: 6410000 CPU: 16859.7, 0.00263087/step Wall: 16859.7, 0.00263087/step, 2.62356 hours remaining, 210.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6410000 645.9968 1890.0170 1842.2555 104.4562 -213019.3922 18287.7123 0.0000 0.0000 34588.2690 -155660.6853 299.4333 -190248.9543 -155574.7557 299.2648 40.0984 70.9803 561984.1830 -0.8660 -0.9063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6410000 PRESSURE: 6411000 -15.0697 -128.239 -88.6984 -128.239 194.22 117.734 -88.6975 117.734 -110.996 GPRESSURE: 6411000 -5.49628 -133.964 -120.102 -160.38 214.597 123.152 -37.1101 98.6291 -47.3622 PRESSAVG: 6411000 -5.83384 -10.0458 22.6323 -10.0458 -0.252713 8.00819 22.6323 8.00817 -1.32574 GPRESSAVG: 6411000 -5.84322 -10.2084 22.8373 -9.77263 -0.275117 8.63622 22.5396 8.19631 -1.2595 TIMING: 6411000 CPU: 16862.3, 0.00261947/step Wall: 16862.3, 0.00261947/step, 2.61146 hours remaining, 210.378906 MB of memory in use. ENERGY: 6411000 612.5992 1920.4468 1876.6514 95.8484 -212587.2069 18115.1382 0.0000 0.0000 34797.0254 -155169.4975 301.2405 -189966.5230 -155078.0432 299.7725 22.7182 53.9127 562620.2110 -2.4708 -2.4593 PRESSURE: 6412000 -183.899 142.266 43.6724 142.266 -203.366 -71.337 43.6728 -71.336 -344.844 GPRESSURE: 6412000 -147.178 136.409 23.154 164.367 -125.318 -140.42 -21.8627 -15.0167 -355.841 PRESSAVG: 6412000 24.0409 -23.0673 35.1863 -23.0674 -16.0896 -14.7996 35.1863 -14.7996 11.7797 GPRESSAVG: 6412000 24.178 -22.9038 35.192 -23.2093 -16.0073 -15.1132 35.2258 -15.0031 11.6815 TIMING: 6412000 CPU: 16864.9, 0.00261841/step Wall: 16864.9, 0.00261841/step, 2.60968 hours remaining, 210.378906 MB of memory in use. ENERGY: 6412000 639.7986 1897.7519 1864.5888 110.9876 -212646.2514 17859.8911 0.0000 0.0000 34665.2262 -155608.0072 300.0995 -190273.2334 -155510.7745 299.7760 -244.0366 -209.4460 563395.7953 6.5770 6.6174 LDB: ============= START OF LOAD BALANCING ============== 16869.1 LDB: ============== END OF LOAD BALANCING =============== 16869.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16869.1 LDB: ============= START OF LOAD BALANCING ============== 16869.3 LDB: Largest compute 5797 load 0.023485 is 19.5% of average load 0.120361 LDB: Average compute 0.001371 is 1.1% of average load 0.120361 LDB: TIME 16869.3 LOAD: AVG 0.120361 MAX 0.17419 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.711 MB LDB: TIME 16869.3 LOAD: AVG 0.120361 MAX 0.17419 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.711 MB LDB: TIME 16869.3 LOAD: AVG 0.120361 MAX 0.17419 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.711 MB LDB: ============== END OF LOAD BALANCING =============== 16869.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16869.3 PRESSURE: 6413000 13.0826 -76.2983 219.263 -76.2982 -163.718 5.28035 219.263 5.27955 -233.919 GPRESSURE: 6413000 8.8087 -19.2087 81.2563 -51.9455 -126.57 -35.1899 279.812 95.073 -166.18 PRESSAVG: 6413000 -12.6027 4.90735 33.6758 4.90734 20.1175 -38.9096 33.6758 -38.9095 7.94952 GPRESSAVG: 6413000 -12.792 4.88781 33.2761 4.53894 20.1212 -38.7711 34.0338 -39.3498 8.09302 TIMING: 6413000 CPU: 16867.6, 0.00263951/step Wall: 16867.6, 0.00263951/step, 2.62998 hours remaining, 211.269531 MB of memory in use. ENERGY: 6413000 655.5345 1924.5085 1823.9220 103.8299 -212931.4373 18107.3910 0.0000 0.0000 34518.9539 -155797.2975 298.8332 -190316.2514 -155700.9166 299.6919 -128.1845 -94.6473 562971.0209 5.1548 5.1407 PRESSURE: 6414000 162.913 115.428 -98.1669 115.428 97.723 144.828 -98.1669 144.828 -1.23528 GPRESSURE: 6414000 169.16 54.8078 -72.9509 156.313 174.771 118.012 -75.9481 167.677 26.9221 PRESSAVG: 6414000 24.123 14.643 16.9681 14.643 12.3259 12.3055 16.9681 12.3055 -8.50991 GPRESSAVG: 6414000 24.306 14.3236 17.1491 14.8192 12.3506 12.3182 16.4876 12.8294 -8.66489 TIMING: 6414000 CPU: 16870.2, 0.0026151/step Wall: 16870.2, 0.0026151/step, 2.60493 hours remaining, 211.269531 MB of memory in use. ENERGY: 6414000 625.9584 1877.5841 1826.1394 103.1988 -213553.2990 18395.2726 0.0000 0.0000 34723.2163 -156001.9293 300.6016 -190725.1456 -155907.1591 299.0468 86.4668 123.6176 559889.3415 9.3130 9.3306 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6415000 WRITING COORDINATES TO RESTART FILE AT STEP 6415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6415000 6.84051 -32.3663 10.9609 -32.3655 -69.8623 87.7599 10.9602 87.758 -128.947 GPRESSURE: 6415000 98.2621 -30.6658 95.5862 -24.639 -38.6383 146.994 29.4278 99.8082 -150.631 PRESSAVG: 6415000 9.38555 -1.36408 7.30161 -1.36404 -19.0498 -18.337 7.30163 -18.337 -6.73101 GPRESSAVG: 6415000 9.07683 -1.14957 7.63734 -1.37448 -19.062 -18.2832 7.39352 -18.7909 -6.51454 TIMING: 6415000 CPU: 16873, 0.0028136/step Wall: 16873, 0.0028136/step, 2.80188 hours remaining, 211.269531 MB of memory in use. ENERGY: 6415000 612.8638 1937.0436 1792.8190 100.5350 -212994.8554 18160.7112 0.0000 0.0000 34467.3219 -155923.5608 298.3863 -190390.8827 -155834.5620 298.8765 -63.9896 -30.3358 562219.1547 -5.4651 -5.4999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6415000 PRESSURE: 6416000 51.5368 -73.7027 -36.9269 -73.7023 4.44604 39.6329 -36.927 39.6345 -145.73 GPRESSURE: 6416000 126.621 -97.4787 -9.99945 -103.078 -8.50742 23.1809 -52.4634 66.9328 -107.796 PRESSAVG: 6416000 15.4956 8.5175 8.75659 8.51751 -27.5252 21.2905 8.75659 21.2905 10.1395 GPRESSAVG: 6416000 15.8666 8.67184 8.83547 8.42431 -27.6002 21.1428 8.7326 21.2284 9.81849 TIMING: 6416000 CPU: 16875.6, 0.00260851/step Wall: 16875.6, 0.00260851/step, 2.59692 hours remaining, 211.269531 MB of memory in use. ENERGY: 6416000 666.2198 1943.7901 1842.6737 118.6262 -213116.3577 18168.0427 0.0000 0.0000 34597.1167 -155779.8887 299.5099 -190377.0053 -155683.5148 298.5610 -29.9156 3.4390 560746.2351 -0.6301 -0.6384 LDB: ============= START OF LOAD BALANCING ============== 16879.7 LDB: ============== END OF LOAD BALANCING =============== 16879.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16879.7 LDB: ============= START OF LOAD BALANCING ============== 16880 LDB: Largest compute 5796 load 0.023689 is 19.7% of average load 0.120301 LDB: Average compute 0.001371 is 1.1% of average load 0.120301 LDB: TIME 16880 LOAD: AVG 0.120301 MAX 0.172573 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 16880 LOAD: AVG 0.120301 MAX 0.172573 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 16880 LOAD: AVG 0.120301 MAX 0.172573 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 16880 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16880 PRESSURE: 6417000 -212.726 181.847 6.99287 181.848 -43.9863 -38.5572 6.99244 -38.5557 -86.2353 GPRESSURE: 6417000 -199.884 235.449 -71.1177 133.041 -4.7856 -11.9057 41.7624 17.8895 -34.8023 PRESSAVG: 6417000 -9.01465 -10.0775 8.7697 -10.0774 1.34681 -5.552 8.76964 -5.55194 3.91325 GPRESSAVG: 6417000 -9.42312 -10.1649 7.99257 -10.2107 1.23079 -5.68295 9.11255 -5.82087 4.43064 TIMING: 6417000 CPU: 16878.2, 0.00262279/step Wall: 16878.2, 0.00262279/step, 2.61041 hours remaining, 211.527344 MB of memory in use. ENERGY: 6417000 619.3847 1861.6017 1824.0034 117.8917 -212576.4646 18013.4541 0.0000 0.0000 34687.1671 -155452.9619 300.2895 -190140.1290 -155350.3540 299.2750 -114.3158 -79.8240 563133.5858 -1.2515 -1.2539 PRESSURE: 6418000 -54.2897 -1.94881 -35.8865 -1.95034 10.8731 -150.926 -35.8866 -150.926 -92.2886 GPRESSURE: 6418000 -37.8152 56.5502 -40.9409 22.6605 26.2839 -113.732 -66.6636 -193.911 -29.4476 PRESSAVG: 6418000 -13.2797 -2.59022 12.7978 -2.59021 -18.2101 18.7607 12.7978 18.7607 17.7983 GPRESSAVG: 6418000 -13.1654 -2.77305 13.2387 -1.89427 -18.1843 18.6025 12.1652 18.76 17.7565 TIMING: 6418000 CPU: 16880.8, 0.00261715/step Wall: 16880.8, 0.00261715/step, 2.60406 hours remaining, 211.527344 MB of memory in use. ENERGY: 6418000 618.7143 1896.2324 1817.7570 107.8937 -213073.4120 18277.6301 0.0000 0.0000 34529.5273 -155825.6573 298.9248 -190355.1846 -155728.4461 299.2439 -45.2351 -13.6596 562202.1940 -4.5638 -4.5311 PRESSURE: 6419000 68.9173 -143.67 82.4186 -143.67 -99.923 184.237 82.4185 184.236 -24.9187 GPRESSURE: 6419000 78.3543 -154.92 111.259 -151.228 -40.736 95.9546 85.1328 115.671 7.0874 PRESSAVG: 6419000 -14.4136 2.62948 -2.40602 2.62948 38.9927 11.514 -2.40599 11.514 -15.6222 GPRESSAVG: 6419000 -14.3318 2.48327 -2.57294 2.6023 39.2238 11.6644 -1.80281 11.3368 -15.9317 TIMING: 6419000 CPU: 16883.5, 0.00261331/step Wall: 16883.5, 0.00261331/step, 2.59952 hours remaining, 211.527344 MB of memory in use. ENERGY: 6419000 641.0248 1827.7154 1822.9065 99.1178 -213247.9030 18189.1072 0.0000 0.0000 34465.6373 -156202.3940 298.3717 -190668.0314 -156098.9064 298.6199 -18.6415 14.9019 561480.3108 2.9856 2.9868 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6420000 WRITING COORDINATES TO RESTART FILE AT STEP 6420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6420000 -12.4013 72.8461 -85.9438 72.8459 -22.1544 -144.318 -85.9429 -144.318 -189.538 GPRESSURE: 6420000 -1.13815 63.6778 -146.086 79.8706 -42.6845 -60.5637 -98.9209 -44.6294 -69.6887 PRESSAVG: 6420000 -18.8821 -46.1059 -3.62347 -46.106 50.0723 16.646 -3.62343 16.646 -18.3818 GPRESSAVG: 6420000 -19.1329 -46.0624 -3.62388 -46.0491 50.0868 16.3325 -3.9496 17.3749 -18.389 TIMING: 6420000 CPU: 16886.1, 0.00265362/step Wall: 16886.1, 0.00265362/step, 2.63888 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6420000 637.7753 1862.7207 1851.7620 99.5258 -213333.7334 18162.2834 0.0000 0.0000 34696.3176 -156023.3485 300.3687 -190719.6661 -155933.8677 297.8268 -74.6978 -37.8371 561916.0326 4.2695 4.1883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6420000 LDB: ============= START OF LOAD BALANCING ============== 16890.3 LDB: ============== END OF LOAD BALANCING =============== 16890.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16890.3 LDB: ============= START OF LOAD BALANCING ============== 16890.5 LDB: Largest compute 5796 load 0.023741 is 19.7% of average load 0.120297 LDB: Average compute 0.001369 is 1.1% of average load 0.120297 LDB: TIME 16890.5 LOAD: AVG 0.120297 MAX 0.171274 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.164 MB LDB: TIME 16890.5 LOAD: AVG 0.120297 MAX 0.171274 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: TIME 16890.5 LOAD: AVG 0.120297 MAX 0.171274 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: ============== END OF LOAD BALANCING =============== 16890.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16890.5 PRESSURE: 6421000 -97.9376 68.6673 32.5574 68.6676 -194.239 -80.3244 32.5581 -80.3259 26.3245 GPRESSURE: 6421000 -75.1407 29.0884 124.989 147.736 -90.0475 47.1965 -25.474 -136.52 4.06489 PRESSAVG: 6421000 16.1744 14.6501 5.44341 14.6501 -20.7979 9.17332 5.44344 9.17328 -3.0823 GPRESSAVG: 6421000 16.5187 15.0472 5.79053 14.2914 -20.9996 9.36784 5.48035 9.16637 -3.12893 TIMING: 6421000 CPU: 16888.7, 0.00262366/step Wall: 16888.7, 0.00262366/step, 2.60835 hours remaining, 213.332031 MB of memory in use. ENERGY: 6421000 660.6893 1874.2403 1843.8505 104.7486 -212755.6447 18041.0477 0.0000 0.0000 34516.2248 -155714.8436 298.8096 -190231.0684 -155619.1118 298.5215 -88.6174 -53.7078 561844.1764 -2.5686 -2.5366 PRESSURE: 6422000 7.56252 -23.0102 41.8547 -23.0098 82.6402 -166.396 41.854 -166.396 145.642 GPRESSURE: 6422000 36.6154 -4.3597 47.0637 -20.8135 69.7477 -154.048 13.2602 -211.975 232.489 PRESSAVG: 6422000 -7.15344 -8.53144 -31.8708 -8.53141 2.82916 -8.34493 -31.8709 -8.34487 5.8546 GPRESSAVG: 6422000 -7.11735 -8.24614 -32.0911 -8.60418 2.64275 -8.37118 -32.422 -8.57866 5.96842 TIMING: 6422000 CPU: 16891.3, 0.00260353/step Wall: 16891.3, 0.00260353/step, 2.58762 hours remaining, 213.343750 MB of memory in use. ENERGY: 6422000 625.8579 1907.2901 1843.9569 106.3600 -213050.0525 18361.0938 0.0000 0.0000 34672.6615 -155532.8322 300.1639 -190205.4938 -155437.4563 299.9779 78.6150 112.9508 561346.1795 0.5101 0.4979 PRESSURE: 6423000 35.0472 71.1844 124.216 71.1841 -70.8923 159.985 124.216 159.985 -150.368 GPRESSURE: 6423000 33.8917 77.7808 191.368 136.814 -1.7267 57.6988 91.1872 230.273 -107.989 PRESSAVG: 6423000 -9.50173 -5.15261 2.29735 -5.15261 -6.02159 -0.394325 2.29739 -0.39436 24.2464 GPRESSAVG: 6423000 -9.72349 -5.71976 2.42828 -4.9045 -5.97044 -0.185759 2.74686 -0.797736 24.487 TIMING: 6423000 CPU: 16893.9, 0.00259926/step Wall: 16893.9, 0.00259926/step, 2.58266 hours remaining, 213.343750 MB of memory in use. ENERGY: 6423000 645.3405 1908.3642 1829.2628 121.6165 -212898.0735 18072.4515 0.0000 0.0000 34375.1103 -155945.9277 297.5880 -190321.0380 -155851.8916 299.0879 -62.0709 -25.2748 562589.7715 2.9077 2.9310 PRESSURE: 6424000 -121.464 -19.3524 107.043 -19.3516 47.4815 155.924 107.043 155.923 -106.699 GPRESSURE: 6424000 -87.1086 -65.4646 33.7904 -7.85561 87.676 247.24 68.2245 30.8279 -85.1963 PRESSAVG: 6424000 0.050001 -5.67023 42.4462 -5.67024 29.8743 9.07625 42.4461 9.07629 -21.2271 GPRESSAVG: 6424000 0.479893 -5.51546 42.4337 -5.85806 29.6499 9.05061 42.2793 9.36705 -21.3994 TIMING: 6424000 CPU: 16896.5, 0.00260222/step Wall: 16896.5, 0.00260222/step, 2.58487 hours remaining, 213.343750 MB of memory in use. ENERGY: 6424000 643.1161 1945.5091 1815.8914 109.4479 -212753.4491 18003.0870 0.0000 0.0000 34644.4107 -155591.9869 299.9193 -190236.3976 -155496.6500 299.6005 -60.2273 -28.2096 562881.8551 2.8991 2.9101 LDB: ============= START OF LOAD BALANCING ============== 16900.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16900.7 LDB: =============== DONE WITH MIGRATION ================ 16900.7 LDB: ============= START OF LOAD BALANCING ============== 16900.9 LDB: Largest compute 5796 load 0.023727 is 19.7% of average load 0.120298 LDB: Average compute 0.001375 is 1.1% of average load 0.120298 LDB: TIME 16900.9 LOAD: AVG 0.120298 MAX 0.172237 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 16900.9 LOAD: AVG 0.120298 MAX 0.172237 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 16900.9 LOAD: AVG 0.120298 MAX 0.172237 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: ============== END OF LOAD BALANCING =============== 16901 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16901 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6425000 WRITING COORDINATES TO RESTART FILE AT STEP 6425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6425000 -298.298 -40.1112 -0.927663 -40.1116 29.9693 -0.5976 -0.928047 -0.597759 -96.3897 GPRESSURE: 6425000 -243.365 -40.9525 -37.8584 -54.0431 58.1851 -34.7887 -1.88927 36.2276 -79.8964 PRESSAVG: 6425000 24.443 -17.7486 1.29407 -17.7486 12.3602 4.87661 1.29406 4.87659 -24.2933 GPRESSAVG: 6425000 24.0417 -17.8723 1.45926 -17.6826 12.3712 4.90443 1.56829 4.85357 -24.0206 TIMING: 6425000 CPU: 16899.2, 0.00264185/step Wall: 16899.2, 0.00264185/step, 2.62351 hours remaining, 212.109375 MB of memory in use. ENERGY: 6425000 665.4669 1863.1145 1821.9459 102.4603 -212862.3479 18090.3805 0.0000 0.0000 34450.5190 -155868.4608 298.2408 -190318.9798 -155771.5937 299.1175 -121.5728 -88.3589 561470.1512 4.1700 4.1308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6425000 PRESSURE: 6426000 -23.7513 -111.109 -17.6064 -111.109 351.254 -78.7096 -17.6062 -78.7103 -111.728 GPRESSURE: 6426000 -21.824 -49.0819 64.3271 -63.3083 371.956 -20.082 -118.113 -122.659 -44.3318 PRESSAVG: 6426000 6.76148 3.13545 8.38423 3.1355 22.9301 -1.46056 8.38427 -1.46054 -23.6264 GPRESSAVG: 6426000 6.77603 3.77355 8.25185 3.02519 22.8971 -1.60785 7.64249 -1.24994 -23.8819 TIMING: 6426000 CPU: 16901.8, 0.00261317/step Wall: 16901.8, 0.00261317/step, 2.5943 hours remaining, 212.109375 MB of memory in use. ENERGY: 6426000 670.9125 1935.4176 1846.9016 102.5649 -212837.6483 18204.3874 0.0000 0.0000 34523.2265 -155554.2379 298.8702 -190077.4644 -155464.9379 299.2028 71.9251 101.9333 560997.2805 2.0217 1.9304 PRESSURE: 6427000 -145.446 -81.9238 -67.698 -81.922 90.5905 83.1205 -67.6981 83.121 -168.789 GPRESSURE: 6427000 -123.257 7.8006 -84.3076 -135.523 162.439 105.36 -0.408062 31.3396 -158.803 PRESSAVG: 6427000 -34.7679 26.5663 23.8463 26.5664 31.9701 3.50199 23.8463 3.50196 -3.44536 GPRESSAVG: 6427000 -34.5851 26.1666 23.6692 26.4487 31.8722 3.54916 24.2219 3.66408 -3.44829 TIMING: 6427000 CPU: 16904.4, 0.00260019/step Wall: 16904.4, 0.00260019/step, 2.58069 hours remaining, 212.109375 MB of memory in use. ENERGY: 6427000 615.2693 1900.8119 1808.6795 98.1520 -212781.5432 17801.1584 0.0000 0.0000 34729.0549 -155828.4173 300.6521 -190557.4722 -155729.7141 298.9582 -74.5482 -39.8737 559676.6095 -2.0811 -2.0537 PRESSURE: 6428000 -164.583 22.6928 184.308 22.6943 -19.1096 91.1727 184.308 91.173 -319.042 GPRESSURE: 6428000 -152.689 70.0002 216.387 80.0119 7.8581 187.32 184.164 28.942 -249.337 PRESSAVG: 6428000 -32.6714 15.245 18.2358 15.245 -1.79503 5.63068 18.2358 5.63068 39.371 GPRESSAVG: 6428000 -32.548 15.2807 18.586 15.123 -1.75809 5.07801 18.1 5.74423 39.36 TIMING: 6428000 CPU: 16907, 0.00261625/step Wall: 16907, 0.00261625/step, 2.5959 hours remaining, 212.109375 MB of memory in use. ENERGY: 6428000 687.5034 1930.8879 1850.5492 96.5923 -213167.1523 18023.4176 0.0000 0.0000 34662.8704 -155915.3316 300.0791 -190578.2019 -155816.5149 299.4735 -167.5784 -131.3892 560681.1097 1.6348 1.6846 LDB: ============= START OF LOAD BALANCING ============== 16911.2 LDB: ============== END OF LOAD BALANCING =============== 16911.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16911.2 LDB: ============= START OF LOAD BALANCING ============== 16911.4 LDB: Largest compute 5797 load 0.023377 is 19.4% of average load 0.120276 LDB: Average compute 0.001369 is 1.1% of average load 0.120276 LDB: TIME 16911.4 LOAD: AVG 0.120276 MAX 0.172181 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 16911.4 LOAD: AVG 0.120276 MAX 0.172181 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 16911.4 LOAD: AVG 0.120276 MAX 0.172181 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16911.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16911.4 PRESSURE: 6429000 -117.442 -71.3314 197.518 -71.3307 56.4517 67.0742 197.518 67.0755 20.2944 GPRESSURE: 6429000 -108.426 -16.0134 289.785 -47.9106 78.7894 26.1106 117.563 147.982 79.3849 PRESSAVG: 6429000 -21.1773 4.36594 16.3634 4.36596 25.9251 -6.89212 16.3633 -6.89215 13.3673 GPRESSAVG: 6429000 -21.2589 3.57682 16.1239 4.51917 25.8518 -6.46906 16.0441 -6.96307 13.4383 TIMING: 6429000 CPU: 16909.6, 0.002619/step Wall: 16909.6, 0.002619/step, 2.5979 hours remaining, 211.269531 MB of memory in use. ENERGY: 6429000 635.3403 1827.6042 1874.3595 99.0885 -213203.8031 18152.2129 0.0000 0.0000 34572.0385 -156043.1592 299.2928 -190615.1977 -155939.5985 298.3628 -13.5652 16.5828 560080.2362 6.0384 6.0104 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6430000 WRITING COORDINATES TO RESTART FILE AT STEP 6430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6430000 35.6213 56.0244 -151.633 56.0225 -33.6334 143.116 -151.633 143.116 80.5798 GPRESSURE: 6430000 25.2753 109.081 -110.941 36.2808 29.6424 123.281 -180.778 126.729 129.976 PRESSAVG: 6430000 37.6203 -17.3217 -4.39167 -17.3218 -15.9146 19.4852 -4.39166 19.4851 -23.5359 GPRESSAVG: 6430000 37.5131 -16.4813 -4.85157 -17.5676 -15.9064 19.3022 -3.96563 19.6788 -23.4682 TIMING: 6430000 CPU: 16912.3, 0.00270763/step Wall: 16912.3, 0.00270763/step, 2.68506 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6430000 624.4757 1856.3961 1843.5560 103.4805 -213091.1874 18129.3087 0.0000 0.0000 34467.0976 -156066.8728 298.3843 -190533.9703 -155974.1929 298.5927 27.5226 61.6312 560816.4002 -0.6100 -0.6205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6430000 WRITING VELOCITIES TO RESTART FILE AT STEP 6430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6431000 59.5774 15.9419 -110.353 15.9422 100.315 -3.83708 -110.352 -3.83615 -163.347 GPRESSURE: 6431000 34.1304 21.8387 -130.285 43.9372 144.863 -14.5386 -21.5229 30.2673 -91.8865 PRESSAVG: 6431000 -0.702037 14.9741 -21.1339 14.9741 20.9238 15.6317 -21.1339 15.6316 -10.3066 GPRESSAVG: 6431000 -0.374641 14.7533 -21.2084 14.8466 21.2378 15.7583 -21.1511 15.1861 -10.6557 TIMING: 6431000 CPU: 16914.9, 0.00260882/step Wall: 16914.9, 0.00260882/step, 2.58635 hours remaining, 211.269531 MB of memory in use. ENERGY: 6431000 632.1849 1869.5005 1842.2758 109.0022 -212571.4432 17959.6175 0.0000 0.0000 34435.7688 -155723.0935 298.1131 -190158.8623 -155629.1776 298.6970 -1.1517 29.0355 561536.8104 3.3051 3.4025 PRESSURE: 6432000 -0.962778 -28.2534 -97.9901 -28.2529 -161.498 149.238 -97.9889 149.237 -78.1765 GPRESSURE: 6432000 48.9223 -93.6762 -120.334 -61.5108 -109.031 139.452 -112.581 104.476 -79.9886 PRESSAVG: 6432000 -21.9737 13.6614 -29.4268 13.6613 -19.5032 -17.8764 -29.4268 -17.8763 21.6975 GPRESSAVG: 6432000 -21.9598 13.877 -29.251 13.9163 -19.6487 -18.0921 -29.3259 -17.6179 21.7325 TIMING: 6432000 CPU: 16917.6, 0.00261479/step Wall: 16917.6, 0.00261479/step, 2.59155 hours remaining, 211.269531 MB of memory in use. ENERGY: 6432000 656.2665 1878.2909 1834.6194 100.8866 -212820.4869 18184.5314 0.0000 0.0000 34460.9766 -155704.9155 298.3313 -190165.8921 -155607.3367 299.7374 -80.2125 -46.6992 562499.6686 -6.5931 -6.6253 LDB: ============= START OF LOAD BALANCING ============== 16921.7 LDB: ============== END OF LOAD BALANCING =============== 16921.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16921.7 LDB: ============= START OF LOAD BALANCING ============== 16922 LDB: Largest compute 5797 load 0.023021 is 19.1% of average load 0.120217 LDB: Average compute 0.001363 is 1.1% of average load 0.120217 LDB: TIME 16922 LOAD: AVG 0.120217 MAX 0.170276 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.07 MB LDB: TIME 16922 LOAD: AVG 0.120217 MAX 0.170276 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.07 MB LDB: TIME 16922 LOAD: AVG 0.120217 MAX 0.170276 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16922 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16922 PRESSURE: 6433000 86.9342 -139.961 75.5464 -139.962 -27.4003 1.67192 75.5449 1.67326 105.967 GPRESSURE: 6433000 143.291 -90.493 128.264 -112.268 -10.0318 4.94179 -21.0882 17.1462 122.842 PRESSAVG: 6433000 -11.7273 37.7614 -25.6213 37.7614 34.2322 -17.3302 -25.6213 -17.3303 -13.1535 GPRESSAVG: 6433000 -11.6464 37.7077 -25.3639 37.8606 34.3628 -17.1904 -25.6007 -17.6265 -13.3034 TIMING: 6433000 CPU: 16920.2, 0.00261666/step Wall: 16920.2, 0.00261666/step, 2.59268 hours remaining, 211.015625 MB of memory in use. ENERGY: 6433000 611.5576 1910.4622 1837.0961 101.7758 -213088.6346 18370.3081 0.0000 0.0000 34540.8270 -155716.6078 299.0226 -190257.4348 -155623.9691 299.1813 55.1669 85.3671 563157.5349 3.1171 3.1376 PRESSURE: 6434000 103.65 63.703 -58.9069 63.7039 -121.207 28.5461 -58.9078 28.5473 -271.523 GPRESSURE: 6434000 148.682 126.809 -28.6963 31.8566 -55.2506 13.4432 15.5786 34.2402 -289.763 PRESSAVG: 6434000 -7.78574 -7.69597 -32.4179 -7.69598 42.0313 8.03652 -32.4179 8.03652 -37.8326 GPRESSAVG: 6434000 -8.03126 -7.91304 -32.6098 -7.83346 42.0292 7.97536 -32.1468 7.78927 -37.472 TIMING: 6434000 CPU: 16922.8, 0.00260389/step Wall: 16922.8, 0.00260389/step, 2.5793 hours remaining, 211.015625 MB of memory in use. ENERGY: 6434000 691.2983 1849.9717 1814.0530 107.8227 -212407.3284 18093.8568 0.0000 0.0000 34368.8048 -155481.5212 297.5334 -189850.3260 -155387.0231 299.0484 -96.3600 -65.4439 563713.0528 -1.1957 -1.1580 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6435000 WRITING COORDINATES TO RESTART FILE AT STEP 6435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6435000 -25.1446 82.714 201.045 82.7137 -20.4106 117.502 201.044 117.501 -30.4625 GPRESSURE: 6435000 80.8317 46.227 213.591 50.8517 -42.5516 144.723 238.934 54.0169 -13.3844 PRESSAVG: 6435000 -2.01168 8.06248 9.17467 8.06246 10.6127 4.51731 9.17466 4.51733 -18.2193 GPRESSAVG: 6435000 -1.83813 7.61871 9.33392 8.30068 10.4638 4.26237 8.99297 4.7748 -18.1852 TIMING: 6435000 CPU: 16925.4, 0.00264137/step Wall: 16925.4, 0.00264137/step, 2.61569 hours remaining, 211.015625 MB of memory in use. ENERGY: 6435000 652.3697 1873.2325 1833.4975 116.9323 -212869.1353 18237.6896 0.0000 0.0000 34735.8142 -155419.5996 300.7106 -190155.4138 -155326.6287 300.1420 -25.3392 8.2986 562401.4708 -3.2061 -3.1865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6435000 PRESSURE: 6436000 -7.7021 -89.1845 -16.2336 -89.185 -188.525 -151.345 -16.2348 -151.346 13.931 GPRESSURE: 6436000 24.3507 -90.3039 -35.2604 -134.046 -105.979 -147.898 -36.286 -132.36 -2.67722 PRESSAVG: 6436000 23.6509 -32.4206 32.0183 -32.4206 -25.1264 16.0842 32.0183 16.0842 6.73301 GPRESSAVG: 6436000 23.5655 -32.3674 32.1933 -32.8297 -24.8497 16.3348 31.6166 15.8512 6.46213 TIMING: 6436000 CPU: 16928, 0.00261659/step Wall: 16928, 0.00261659/step, 2.59042 hours remaining, 211.015625 MB of memory in use. ENERGY: 6436000 630.8780 1907.9427 1827.7447 121.9673 -212460.6939 18029.2453 0.0000 0.0000 34648.1570 -155294.7589 299.9518 -189942.9159 -155197.9068 300.6823 -60.7653 -28.1020 562193.6127 1.7525 1.7260 LDB: ============= START OF LOAD BALANCING ============== 16932.2 LDB: ============== END OF LOAD BALANCING =============== 16932.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16932.2 LDB: ============= START OF LOAD BALANCING ============== 16932.4 LDB: Largest compute 5798 load 0.023938 is 19.9% of average load 0.120390 LDB: Average compute 0.001367 is 1.1% of average load 0.120390 LDB: TIME 16932.4 LOAD: AVG 0.12039 MAX 0.170373 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.676 MB LDB: TIME 16932.4 LOAD: AVG 0.12039 MAX 0.170373 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.773 MB LDB: TIME 16932.4 LOAD: AVG 0.12039 MAX 0.170373 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16932.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16932.5 PRESSURE: 6437000 -51.0853 119.264 -19.9334 119.265 84.1401 124.934 -19.9338 124.936 -42.2248 GPRESSURE: 6437000 -24.8235 104.307 -13.8958 170.757 171.62 46.0057 -90.2585 183.944 -57.071 PRESSAVG: 6437000 17.9261 7.49046 36.0917 7.49048 36.3892 0.983447 36.0918 0.983381 -57.9065 GPRESSAVG: 6437000 18.1349 7.61985 35.8245 7.89178 36.0025 0.767814 36.5085 0.679555 -57.7018 TIMING: 6437000 CPU: 16930.7, 0.00262583/step Wall: 16930.7, 0.00262583/step, 2.59884 hours remaining, 210.816406 MB of memory in use. ENERGY: 6437000 655.1625 1880.6247 1830.5338 100.2728 -212956.7672 18273.7577 0.0000 0.0000 34877.8223 -155338.5934 301.9400 -190216.4157 -155245.8784 300.9248 -3.0567 29.9085 561515.9823 -1.1971 -1.1881 PRESSURE: 6438000 -254.32 23.9184 41.3945 23.919 -65.8661 -150.076 41.3947 -150.076 -216.599 GPRESSURE: 6438000 -234.676 9.82609 25.4526 -8.24517 -52.4649 -155.783 16.0047 -132.017 -163.011 PRESSAVG: 6438000 2.94077 25.742 -0.858976 25.742 -4.89878 12.5924 -0.858917 12.5924 17.145 GPRESSAVG: 6438000 2.75745 26.0257 -0.716515 25.6288 -4.59898 12.4219 -1.06364 13.2417 16.8916 TIMING: 6438000 CPU: 16933.3, 0.00261192/step Wall: 16933.3, 0.00261192/step, 2.58435 hours remaining, 211.019531 MB of memory in use. ENERGY: 6438000 645.2368 1926.2673 1835.3136 111.4374 -212372.5318 17857.6011 0.0000 0.0000 34687.2879 -155309.3877 300.2905 -189996.6755 -155214.8711 300.4639 -178.9282 -150.0504 564211.9374 5.0623 5.0167 PRESSURE: 6439000 166.545 -94.9342 122.534 -94.9346 87.3919 -70.9114 122.534 -70.9113 -22.7648 GPRESSURE: 6439000 219.963 -95.3296 77.679 -126.605 115.752 28.1521 55.7642 -84.4601 -3.7061 PRESSAVG: 6439000 -26.8755 -13.6996 -41.1164 -13.6995 11.5407 -13.2727 -41.1164 -13.2727 18.5864 GPRESSAVG: 6439000 -26.4827 -13.3751 -41.1756 -13.8779 11.293 -12.6855 -41.1695 -13.7654 18.6887 TIMING: 6439000 CPU: 16935.9, 0.00260646/step Wall: 16935.9, 0.00260646/step, 2.57822 hours remaining, 211.019531 MB of memory in use. ENERGY: 6439000 631.4454 1919.9699 1832.9503 97.9097 -212942.0458 18539.5941 0.0000 0.0000 34681.4167 -155238.7597 300.2397 -189920.1764 -155139.7768 300.4555 77.0573 110.6696 562464.4846 1.0839 1.1663 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6440000 WRITING COORDINATES TO RESTART FILE AT STEP 6440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6440000 -57.6782 32.6235 35.4564 32.6242 247.893 -57.0379 35.4561 -57.038 150.762 GPRESSURE: 6440000 37.608 15.0117 69.5651 16.1405 249.395 -61.3963 40.9189 -19.832 155.489 PRESSAVG: 6440000 17.218 14.3958 -40.6464 14.3958 10.4057 22.2361 -40.6464 22.2361 -16.6262 GPRESSAVG: 6440000 17.2266 14.2928 -40.4524 14.5208 10.2564 22.0302 -40.5683 22.4626 -16.581 TIMING: 6440000 CPU: 16938.6, 0.00276105/step Wall: 16938.6, 0.00276105/step, 2.73037 hours remaining, 211.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6440000 644.7627 1952.4930 1820.0562 106.9572 -213250.3592 18484.8912 0.0000 0.0000 34525.7743 -155715.4246 298.8923 -190241.1989 -155624.1035 300.2205 113.6591 147.4975 562682.5123 3.6658 3.6340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6440000 LDB: ============= START OF LOAD BALANCING ============== 16942.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16942.8 LDB: =============== DONE WITH MIGRATION ================ 16942.8 LDB: ============= START OF LOAD BALANCING ============== 16943.1 LDB: Largest compute 5798 load 0.024338 is 20.2% of average load 0.120329 LDB: Average compute 0.001360 is 1.1% of average load 0.120329 LDB: TIME 16943.1 LOAD: AVG 0.120329 MAX 0.170619 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.773 MB LDB: TIME 16943.1 LOAD: AVG 0.120329 MAX 0.170619 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.852 MB LDB: TIME 16943.1 LOAD: AVG 0.120329 MAX 0.170619 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.852 MB LDB: ============== END OF LOAD BALANCING =============== 16943.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16943.1 PRESSURE: 6441000 -225.747 -89.4055 -72.9277 -89.4051 -101.776 -1.91147 -72.9284 -1.91205 -110.557 GPRESSURE: 6441000 -196.073 -130.142 -9.30964 -86.0548 -68.8033 -1.88944 -105.679 37.5948 -82.0076 PRESSAVG: 6441000 3.16083 -21.2883 -16.0805 -21.2883 -28.5756 -14.7325 -16.0805 -14.7324 24.6943 GPRESSAVG: 6441000 3.26034 -21.3813 -16.182 -21.5201 -28.6746 -14.946 -16.2129 -14.6003 24.5118 TIMING: 6441000 CPU: 16941.3, 0.00262861/step Wall: 16941.3, 0.00262861/step, 2.59868 hours remaining, 210.226562 MB of memory in use. ENERGY: 6441000 636.9047 1874.0690 1822.6511 113.8868 -212367.0017 17928.7314 0.0000 0.0000 34331.3110 -155659.4478 297.2088 -189990.7588 -155559.9067 299.1364 -146.0266 -115.6280 563536.7882 -0.2401 -0.3008 PRESSURE: 6442000 -84.2804 20.8482 -35.9083 20.8486 -400.664 39.8176 -35.9091 39.8177 20.4444 GPRESSURE: 6442000 -61.9155 -0.535085 -130.977 36.0335 -329.079 22.884 47.8159 62.8054 25.2873 PRESSAVG: 6442000 -26.2167 -18.759 10.178 -18.759 6.08377 10.5741 10.178 10.5741 23.7062 GPRESSAVG: 6442000 -26.7024 -18.3192 10.3633 -18.5824 6.42075 10.8367 9.92528 10.5365 23.9868 TIMING: 6442000 CPU: 16943.9, 0.00261125/step Wall: 16943.9, 0.00261125/step, 2.58078 hours remaining, 210.226562 MB of memory in use. ENERGY: 6442000 642.5748 1843.7134 1818.6023 117.6809 -212746.7002 17973.3314 0.0000 0.0000 34511.7386 -155839.0587 298.7708 -190350.7973 -155743.4892 298.8995 -154.8332 -121.9025 562656.2249 1.1911 1.2350 PRESSURE: 6443000 -156.149 -287.776 -114.239 -287.777 60.6238 -94.8067 -114.239 -94.8062 -40.6878 GPRESSURE: 6443000 -107.014 -294.126 -113.702 -236.703 87.6438 -149.482 -93.7634 -129.241 -11.9177 PRESSAVG: 6443000 -6.10436 6.90088 -4.34836 6.90085 14.2565 -11.7974 -4.34841 -11.7974 -16.8842 GPRESSAVG: 6443000 -6.13711 6.41577 -4.84489 7.40722 14.0827 -11.8504 -4.63702 -11.7663 -16.7111 TIMING: 6443000 CPU: 16946.5, 0.00260542/step Wall: 16946.5, 0.00260542/step, 2.5743 hours remaining, 210.226562 MB of memory in use. ENERGY: 6443000 603.7319 1846.2665 1826.5209 122.7976 -212697.7324 18029.4981 0.0000 0.0000 34492.3865 -155776.5308 298.6032 -190268.9173 -155683.9665 298.9714 -45.4043 -10.4293 562390.2978 -2.9107 -2.9218 PRESSURE: 6444000 -126.909 153.339 25.4583 153.34 -129.825 -61.1011 25.4566 -61.1004 -178.116 GPRESSURE: 6444000 -127.939 168.505 -61.747 153.565 -84.6694 8.62926 54.3021 -37.7763 -120.65 PRESSAVG: 6444000 22.0082 9.5167 -20.3497 9.51672 -2.69178 -2.55604 -20.3497 -2.55602 -17.4695 GPRESSAVG: 6444000 22.5421 9.54536 -20.1571 9.03588 -2.85095 -2.71631 -20.5762 -2.47806 -17.4143 TIMING: 6444000 CPU: 16949.1, 0.00260472/step Wall: 16949.1, 0.00260472/step, 2.57288 hours remaining, 210.226562 MB of memory in use. ENERGY: 6444000 638.5416 1901.9421 1855.2989 103.6723 -213073.5666 18106.1780 0.0000 0.0000 34580.8396 -155887.0940 299.3690 -190467.9336 -155790.3491 299.1292 -144.9502 -111.0861 561791.7848 0.6156 0.7590 LDB: ============= START OF LOAD BALANCING ============== 16953.2 LDB: ============== END OF LOAD BALANCING =============== 16953.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16953.2 LDB: ============= START OF LOAD BALANCING ============== 16953.5 LDB: Largest compute 5797 load 0.023627 is 19.6% of average load 0.120362 LDB: Average compute 0.001357 is 1.1% of average load 0.120362 LDB: TIME 16953.5 LOAD: AVG 0.120362 MAX 0.171007 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.535 MB LDB: TIME 16953.5 LOAD: AVG 0.120362 MAX 0.171007 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.738 MB LDB: TIME 16953.5 LOAD: AVG 0.120362 MAX 0.171007 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.738 MB LDB: ============== END OF LOAD BALANCING =============== 16953.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16953.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6445000 WRITING COORDINATES TO RESTART FILE AT STEP 6445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6445000 -237.251 -11.7185 102.617 -11.717 -81.7642 -177.158 102.617 -177.157 -3.9798 GPRESSURE: 6445000 -162.42 10.5747 45.8957 -23.5204 -78.4089 -203.578 80.1746 -196.233 21.2517 PRESSAVG: 6445000 10.699 21.7186 3.46921 21.7186 -7.13046 -21.859 3.46916 -21.859 -7.69153 GPRESSAVG: 6445000 10.7989 21.7905 3.78542 21.9794 -7.08984 -21.6317 3.47103 -22.3339 -7.68452 TIMING: 6445000 CPU: 16951.8, 0.00268265/step Wall: 16951.8, 0.00268265/step, 2.64911 hours remaining, 211.257812 MB of memory in use. ENERGY: 6445000 626.5066 1949.1965 1845.3398 112.5522 -212959.8292 18024.0560 0.0000 0.0000 34344.3469 -156057.8312 297.3216 -190402.1781 -155964.6519 298.6103 -107.6651 -73.1924 561816.7471 -1.3743 -1.3251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6445000 PRESSURE: 6446000 -146.253 -90.9022 21.1482 -90.9014 77.4369 108.29 21.1481 108.29 63.8015 GPRESSURE: 6446000 -108.448 -220.178 -24.326 -7.11199 89.8671 116.577 25.4183 34.5499 113.661 PRESSAVG: 6446000 16.4637 -7.74313 -10.3263 -7.74312 -20.0889 -12.7695 -10.3263 -12.7695 -7.73539 GPRESSAVG: 6446000 16.1791 -7.78064 -10.2227 -8.00985 -20.0768 -12.9024 -10.0469 -12.4002 -7.80373 TIMING: 6446000 CPU: 16954.4, 0.00261321/step Wall: 16954.4, 0.00261321/step, 2.57982 hours remaining, 211.257812 MB of memory in use. ENERGY: 6446000 637.8480 1857.3054 1854.9631 113.4162 -212979.0075 18247.8635 0.0000 0.0000 34681.3674 -155586.2438 300.2393 -190267.6113 -155488.5927 298.9787 -1.6714 31.6934 562465.8591 -3.7869 -3.9005 PRESSURE: 6447000 -228.514 -28.0138 -6.09459 -28.0126 -121.457 -70.0011 -6.09344 -69.9998 -420.146 GPRESSURE: 6447000 -113.631 48.7681 31.2499 -82.4218 -136.682 -156.022 -9.29477 -48.1605 -423.512 PRESSAVG: 6447000 -20.603 12.0949 11.5586 12.0949 -5.87011 16.7939 11.5585 16.7939 3.64894 GPRESSAVG: 6447000 -20.6059 12.0302 11.8287 12.2071 -5.9823 17.0162 11.3455 16.8474 3.66443 TIMING: 6447000 CPU: 16957, 0.00261554/step Wall: 16957, 0.00261554/step, 2.58139 hours remaining, 211.257812 MB of memory in use. ENERGY: 6447000 628.5475 1865.5664 1846.4498 95.1176 -212434.5671 17809.6044 0.0000 0.0000 34727.3357 -155461.9457 300.6372 -190189.2814 -155369.7897 299.9317 -256.7059 -224.6083 563206.8636 -7.6080 -7.6412 PRESSURE: 6448000 81.7587 0.887579 14.7142 0.887535 72.3533 -70.5694 14.7148 -70.5678 -49.475 GPRESSURE: 6448000 124.924 27.2249 13.5059 -89.8241 112.501 51.1727 -11.0177 -173.928 -40.3403 PRESSAVG: 6448000 -18.0022 -2.10797 6.15863 -2.10798 -2.24724 12.7821 6.15861 12.782 23.5374 GPRESSAVG: 6448000 -18.1664 -2.31628 6.05354 -2.09695 -2.12567 12.9473 6.60966 12.3343 23.7503 TIMING: 6448000 CPU: 16959.6, 0.00261099/step Wall: 16959.6, 0.00261099/step, 2.57617 hours remaining, 211.257812 MB of memory in use. ENERGY: 6448000 648.8529 1853.7325 1853.2304 125.5028 -212351.2390 18018.0998 0.0000 0.0000 34933.1840 -154918.6366 302.4193 -189851.8206 -154814.7101 300.8423 34.8790 65.6947 561788.0480 1.0960 1.1528 LDB: ============= START OF LOAD BALANCING ============== 16963.8 LDB: ============== END OF LOAD BALANCING =============== 16963.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16963.8 LDB: ============= START OF LOAD BALANCING ============== 16964 LDB: Largest compute 5797 load 0.023711 is 19.7% of average load 0.120214 LDB: Average compute 0.001364 is 1.1% of average load 0.120214 LDB: TIME 16964 LOAD: AVG 0.120214 MAX 0.170586 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.609 MB LDB: TIME 16964 LOAD: AVG 0.120214 MAX 0.170586 PROXIES: TOTAL 1104 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.812 MB LDB: TIME 16964 LOAD: AVG 0.120214 MAX 0.170586 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.812 MB LDB: ============== END OF LOAD BALANCING =============== 16964 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16964 PRESSURE: 6449000 -126.152 55.4779 123.176 55.4781 45.8697 9.26129 123.176 9.2623 -147.762 GPRESSURE: 6449000 -57.1724 79.7602 76.8683 11.0429 9.44228 31.1857 154.68 35.4773 -80.8321 PRESSAVG: 6449000 -8.72094 11.5398 4.30146 11.5398 0.511186 11.8874 4.30144 11.8875 36.2917 GPRESSAVG: 6449000 -8.4835 11.8177 4.08865 10.9619 0.371396 11.6817 4.15627 12.0471 36.3706 TIMING: 6449000 CPU: 16962.2, 0.00261662/step Wall: 16962.2, 0.00261662/step, 2.58101 hours remaining, 209.972656 MB of memory in use. ENERGY: 6449000 664.6476 1923.5076 1842.3963 105.8328 -212290.6505 17933.5606 0.0000 0.0000 34731.7742 -155088.9313 300.6756 -189820.7055 -154993.6669 300.9849 -76.0147 -42.8541 562555.3250 9.3606 9.4195 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6450000 WRITING COORDINATES TO RESTART FILE AT STEP 6450000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6450000 -106.736 129.609 152.387 129.609 -184.385 87.5977 152.387 87.5978 176.166 GPRESSURE: 6450000 -50.5837 172.518 40.749 101.072 -134.535 132.285 224.111 31.0291 184.94 PRESSAVG: 6450000 -21.4194 -23.1486 56.1455 -23.1486 3.26816 10.9028 56.1455 10.9028 12.299 GPRESSAVG: 6450000 -21.4379 -23.1637 55.8615 -23.2011 3.37212 10.8779 56.549 10.7347 12.3111 TIMING: 6450000 CPU: 16964.9, 0.00264513/step Wall: 16964.9, 0.00264513/step, 2.60839 hours remaining, 209.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6450000 611.2453 1903.6297 1833.6961 105.3760 -212779.0709 18322.3796 0.0000 0.0000 34791.6690 -155211.0753 301.1942 -190002.7443 -155116.0760 300.5024 -38.3183 -0.0599 562664.3785 -1.9508 -1.9182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6450000 WRITING VELOCITIES TO RESTART FILE AT STEP 6450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6451000 34.5688 -193.55 69.8677 -193.55 -222.819 72.4246 69.8678 72.4262 -99.266 GPRESSURE: 6451000 63.1878 -99.8997 61.3802 -281.34 -140.34 34.0499 75.1266 134.9 -104.274 PRESSAVG: 6451000 -22.6172 -5.1606 -3.88802 -5.1606 -7.15502 26.9796 -3.88803 26.9796 25.5646 GPRESSAVG: 6451000 -22.7129 -5.57073 -3.43045 -4.67552 -6.81571 27.2517 -4.09741 27.1776 25.3234 TIMING: 6451000 CPU: 16967.5, 0.0026151/step Wall: 16967.5, 0.0026151/step, 2.57805 hours remaining, 209.972656 MB of memory in use. ENERGY: 6451000 623.1392 1792.3746 1852.8685 116.9387 -212156.9909 17921.4860 0.0000 0.0000 34817.6628 -155032.5211 301.4192 -189850.1839 -154926.8087 301.2347 -95.8388 -60.4754 562565.9122 -1.4025 -1.4017 PRESSURE: 6452000 -383.723 -37.3518 -33.1906 -37.3526 -132.169 87.6644 -33.189 87.6639 -467.415 GPRESSURE: 6452000 -348.629 -12.009 -2.49439 14.7991 -79.2296 195.175 30.5195 51.1438 -447.813 PRESSAVG: 6452000 -6.46081 49.2397 -16.2827 49.2397 -5.52665 -9.50999 -16.2827 -9.50994 25.9702 GPRESSAVG: 6452000 -6.23513 48.953 -15.9197 49.5596 -5.63875 -9.55284 -16.7581 -9.54433 25.9915 TIMING: 6452000 CPU: 16970.1, 0.00261248/step Wall: 16970.1, 0.00261248/step, 2.57474 hours remaining, 209.972656 MB of memory in use. ENERGY: 6452000 663.5108 1874.6468 1834.0843 95.4657 -211932.8394 17572.4788 0.0000 0.0000 34883.8338 -155008.8193 301.9920 -189892.6531 -154918.8532 300.9443 -327.7689 -291.8905 563390.4225 4.6609 4.7059 LDB: ============= START OF LOAD BALANCING ============== 16974.2 LDB: ============== END OF LOAD BALANCING =============== 16974.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16974.2 LDB: ============= START OF LOAD BALANCING ============== 16974.5 LDB: Largest compute 5797 load 0.024033 is 20.0% of average load 0.120363 LDB: Average compute 0.001361 is 1.1% of average load 0.120363 LDB: TIME 16974.5 LOAD: AVG 0.120363 MAX 0.169884 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 16974.5 LOAD: AVG 0.120363 MAX 0.169884 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: TIME 16974.5 LOAD: AVG 0.120363 MAX 0.169884 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: ============== END OF LOAD BALANCING =============== 16974.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16974.5 PRESSURE: 6453000 63.0552 -5.89981 26.4743 -5.90005 -72.1623 -80.1529 26.474 -80.1538 -9.43414 GPRESSURE: 6453000 81.2812 27.9721 1.93773 48.1379 -50.3068 -25.003 9.17612 -153.677 52.8465 PRESSAVG: 6453000 -21.1384 19.1842 5.67933 19.1842 15.263 19.753 5.67934 19.753 -3.10035 GPRESSAVG: 6453000 -21.1882 19.4443 5.61606 18.8829 15.18 19.9325 5.91272 19.7316 -3.21423 TIMING: 6453000 CPU: 16972.7, 0.00261759/step Wall: 16972.7, 0.0026176/step, 2.57906 hours remaining, 212.097656 MB of memory in use. ENERGY: 6453000 658.5174 1964.7833 1812.4920 128.9963 -212317.6472 18086.4559 0.0000 0.0000 34656.1317 -155010.2706 300.0208 -189666.4023 -154916.7974 300.9805 -6.1804 27.9403 563928.8154 -2.9919 -3.0742 PRESSURE: 6454000 150.128 213.247 17.946 213.247 123.714 56.7854 17.946 56.7852 -69.2123 GPRESSURE: 6454000 180.914 211.814 39.3212 92.4503 209.849 67.9337 -10.1177 -1.98157 -93.102 PRESSAVG: 6454000 -3.94426 -18.7644 -1.91309 -18.7644 -12.3141 -22.8474 -1.91308 -22.8474 9.74919 GPRESSAVG: 6454000 -3.98646 -18.9593 -1.93926 -18.8583 -12.026 -22.5944 -1.65917 -23.1272 9.66609 TIMING: 6454000 CPU: 16975.3, 0.00260486/step Wall: 16975.3, 0.00260486/step, 2.56579 hours remaining, 212.300781 MB of memory in use. ENERGY: 6454000 636.6206 1874.8526 1785.2937 104.6725 -212319.7230 18222.5821 0.0000 0.0000 34518.2722 -155177.4292 298.8273 -189695.7014 -155078.9451 301.0395 68.2098 99.2201 563685.4088 -2.1697 -2.1154 PRESSURE: 6455000 67.4504 137.038 -101.525 137.038 87.9673 -85.0861 -101.524 -85.0864 -12.6999 GPRESSURE: 6455000 141.828 145.415 -82.0897 100.072 113.704 -80.8812 -1.55473 -20.8975 5.99497 PRESSAVG: 6455000 16.6862 -8.67979 -3.44917 -8.67977 9.16882 42.9437 -3.44916 42.9437 -22.7394 GPRESSAVG: 6455000 16.7555 -8.18676 -3.48175 -8.75064 8.91907 42.4645 -3.55713 43.451 -22.5836 TIMING: 6455000 CPU: 16977.9, 0.00260496/step Wall: 16977.9, 0.00260496/step, 2.56516 hours remaining, 212.300781 MB of memory in use. ENERGY: 6455000 630.5277 1870.0440 1829.3647 105.1903 -213065.5257 18419.4255 0.0000 0.0000 34649.2194 -155561.7542 299.9610 -190210.9736 -155477.8461 300.0112 47.5726 87.1756 562056.1891 1.0385 1.0303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6455000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6455000 WRITING COORDINATES TO RESTART FILE AT STEP 6455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6456000 -123.387 46.9471 82.2851 46.9467 -476.159 120.364 82.2849 120.364 -262.067 GPRESSURE: 6456000 -104.35 35.1171 84.6641 24.2271 -415.915 92.0508 140.362 111.649 -246.506 PRESSAVG: 6456000 14.2265 1.62575 -8.76154 1.62576 -8.60189 -43.7879 -8.76157 -43.7879 2.89555 GPRESSAVG: 6456000 14.2275 1.56447 -8.61536 1.62275 -8.40858 -43.9662 -8.39734 -44.0966 2.73071 TIMING: 6456000 CPU: 16980.5, 0.00261767/step Wall: 16980.5, 0.00261767/step, 2.57695 hours remaining, 212.425781 MB of memory in use. ENERGY: 6456000 651.7485 1858.1310 1867.2423 104.7117 -212451.9478 17815.4956 0.0000 0.0000 34519.2490 -155635.3697 298.8358 -190154.6188 -155538.7968 299.3178 -287.2042 -255.5903 564360.2065 2.8400 2.8499 LDB: ============= START OF LOAD BALANCING ============== 16984.7 LDB: ============== END OF LOAD BALANCING =============== 16984.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16984.7 LDB: ============= START OF LOAD BALANCING ============== 16985 LDB: Largest compute 5796 load 0.023133 is 19.2% of average load 0.120234 LDB: Average compute 0.001366 is 1.1% of average load 0.120234 LDB: TIME 16985 LOAD: AVG 0.120234 MAX 0.168667 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 16985 LOAD: AVG 0.120234 MAX 0.168667 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 16985 LOAD: AVG 0.120234 MAX 0.168667 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: ============== END OF LOAD BALANCING =============== 16985 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16985 PRESSURE: 6457000 -308.993 -4.86435 -77.0041 -4.86547 88.1503 -167.296 -77.0052 -167.296 68.8668 GPRESSURE: 6457000 -242.512 -80.4734 -112.385 22.2111 132.069 -181.096 -15.3898 -103.686 54.6404 PRESSAVG: 6457000 -20.0861 -18.0384 -15.0499 -18.0384 49.6539 9.73247 -15.0498 9.73244 -0.302645 GPRESSAVG: 6457000 -19.943 -18.5484 -15.6219 -17.5564 49.3668 10.0577 -15.2077 9.71628 0.0905673 TIMING: 6457000 CPU: 16983.2, 0.00260845/step Wall: 16983.2, 0.00260845/step, 2.56715 hours remaining, 211.585938 MB of memory in use. ENERGY: 6457000 603.8836 1890.8660 1845.9162 103.9675 -212505.0563 17930.5695 0.0000 0.0000 34730.1301 -155399.7236 300.6614 -190129.8537 -155308.8925 299.7093 -50.6586 -18.6006 562047.5411 9.7551 9.8381 PRESSURE: 6458000 11.6767 56.9185 -54.2908 56.9195 207.041 8.51281 -54.2906 8.51269 355.239 GPRESSURE: 6458000 35.9685 24.1365 -93.1045 17.7434 216.929 52.3003 -54.4943 -0.532796 408.124 PRESSAVG: 6458000 12.8278 -13.1159 -15.3244 -13.1158 -43.7764 5.97037 -15.3244 5.97034 19.1642 GPRESSAVG: 6458000 12.6933 -13.3592 -15.1721 -12.9731 -43.6107 5.53341 -14.9793 5.70757 19.0566 TIMING: 6458000 CPU: 16985.8, 0.00260199/step Wall: 16985.8, 0.00260199/step, 2.56007 hours remaining, 211.789062 MB of memory in use. ENERGY: 6458000 610.4883 1892.6321 1859.8954 103.1949 -213213.6816 18395.5602 0.0000 0.0000 34570.0879 -155781.8228 299.2759 -190351.9106 -155681.4944 299.4937 191.3188 220.3407 560559.8356 -3.9281 -3.9536 PRESSURE: 6459000 82.51 112.868 80.0533 112.869 -53.8317 8.26095 80.0534 8.26061 -32.8989 GPRESSURE: 6459000 54.0058 158.702 73.5994 91.013 -3.19421 126.933 84.5181 63.2654 33.5655 PRESSAVG: 6459000 12.9549 -7.78062 14.5476 -7.78067 -8.06185 6.30473 14.5476 6.30471 0.446991 GPRESSAVG: 6459000 12.8213 -7.35004 14.3988 -7.95558 -8.08053 6.25779 14.4291 6.49513 0.554545 TIMING: 6459000 CPU: 16988.4, 0.00260591/step Wall: 16988.4, 0.00260591/step, 2.56321 hours remaining, 211.789062 MB of memory in use. ENERGY: 6459000 635.2243 1866.7564 1828.7427 105.1759 -213031.1436 18115.7811 0.0000 0.0000 34518.7588 -155960.7044 298.8315 -190479.4632 -155865.0027 298.6228 -1.4068 28.1257 561605.0135 1.7800 1.7651 PRESSURE: 6460000 -365.319 -120.179 122.597 -120.179 -333.452 13.0236 122.597 13.0218 -267.363 GPRESSURE: 6460000 -308.933 -53.5253 126.656 -108.319 -304.83 19.386 115.542 69.1337 -251.236 PRESSAVG: 6460000 19.6783 17.924 -7.54423 17.924 -2.66444 -6.11507 -7.54422 -6.11509 -25.1062 GPRESSAVG: 6460000 19.7716 17.669 -7.36089 18.1004 -2.62391 -5.77408 -7.63904 -6.43843 -25.2064 TIMING: 6460000 CPU: 16991, 0.00261414/step Wall: 16991, 0.00261414/step, 2.57057 hours remaining, 211.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6460000 640.9898 1872.5908 1844.5661 110.9952 -212481.8834 17834.4875 0.0000 0.0000 34400.5597 -155777.6942 297.8083 -190178.2539 -155680.5341 298.7726 -322.0442 -288.3328 563776.6003 -2.6975 -2.6862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6460000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6460000 WRITING COORDINATES TO RESTART FILE AT STEP 6460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16995.2 LDB: ============== END OF LOAD BALANCING =============== 16995.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16995.2 LDB: ============= START OF LOAD BALANCING ============== 16995.4 LDB: Largest compute 5797 load 0.024988 is 20.8% of average load 0.120286 LDB: Average compute 0.001365 is 1.1% of average load 0.120286 LDB: TIME 16995.5 LOAD: AVG 0.120286 MAX 0.173223 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.531 MB LDB: TIME 16995.5 LOAD: AVG 0.120286 MAX 0.173223 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.551 MB LDB: TIME 16995.5 LOAD: AVG 0.120286 MAX 0.173223 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.551 MB LDB: ============== END OF LOAD BALANCING =============== 16995.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16995.5 PRESSURE: 6461000 -244.201 -83.2857 91.6044 -83.2858 -189.859 -164.471 91.605 -164.472 -116.612 GPRESSURE: 6461000 -204.574 -164.053 123.953 -43.4726 -142.927 -151.878 97.6375 -85.848 -92.0931 PRESSAVG: 6461000 29.131 17.803 -10.6578 17.8029 9.94646 -8.37167 -10.6578 -8.37167 -29.589 GPRESSAVG: 6461000 29.1706 17.8656 -10.3355 17.5232 9.75903 -8.61846 -11.0856 -7.88807 -29.3766 TIMING: 6461000 CPU: 16993.7, 0.00268877/step Wall: 16993.7, 0.00268877/step, 2.64321 hours remaining, 211.527344 MB of memory in use. ENERGY: 6461000 640.0453 1954.9362 1860.8544 117.6527 -213086.6756 18234.0069 0.0000 0.0000 34716.7333 -155562.4468 300.5454 -190279.1801 -155468.6918 299.5242 -183.5572 -146.5313 563020.1727 3.1628 3.1843 PRESSURE: 6462000 -162.616 57.7388 -86.7879 57.7382 64.6433 -18.5734 -86.7877 -18.572 213.459 GPRESSURE: 6462000 -113.087 -26.056 -49.2289 42.022 99.5015 -37.6161 -122.59 -29.0405 229.82 PRESSAVG: 6462000 -59.5597 -13.3794 10.8938 -13.3794 32.1379 18.9954 10.8938 18.9954 15.0642 GPRESSAVG: 6462000 -59.4307 -13.2087 10.988 -13.2957 32.2584 19.0229 11.3264 18.5139 15.0493 TIMING: 6462000 CPU: 16996.3, 0.00259822/step Wall: 16996.3, 0.00259822/step, 2.55347 hours remaining, 211.730469 MB of memory in use. ENERGY: 6462000 621.9338 1832.6274 1844.0029 123.2578 -212530.8154 18082.1044 0.0000 0.0000 34837.9519 -155188.9372 301.5948 -190026.8891 -155089.0597 300.0484 38.4955 72.0782 563131.0423 -4.1192 -4.0410 PRESSURE: 6463000 -124.286 -80.4628 77.6799 -80.4629 202.148 -24.9777 77.6793 -24.9781 -69.5643 GPRESSURE: 6463000 -88.9772 -80.1761 70.542 -21.6577 206.792 -56.8233 -18.0534 31.9996 -14.9814 PRESSAVG: 6463000 -30.1702 -25.0899 -18.3996 -25.0899 -4.42271 13.8918 -18.3996 13.8918 52.3327 GPRESSAVG: 6463000 -30.1836 -25.3453 -18.6543 -25.0872 -4.62181 14.041 -18.463 14.0974 52.3322 TIMING: 6463000 CPU: 16998.9, 0.00260506/step Wall: 16998.9, 0.00260506/step, 2.55947 hours remaining, 211.730469 MB of memory in use. ENERGY: 6463000 626.8410 1918.8777 1855.1003 115.4913 -212951.6283 18107.6280 0.0000 0.0000 34800.4798 -155527.2102 301.2704 -190327.6900 -155430.9244 300.0149 2.7661 34.2779 562397.2188 5.9133 5.8422 PRESSURE: 6464000 -91.5408 11.912 -86.5814 11.9131 52.8684 -114.186 -86.5815 -114.185 54.7099 GPRESSURE: 6464000 -45.8385 57.8608 -57.2501 20.5914 9.20076 -158.412 -42.5929 -113.044 148.35 PRESSAVG: 6464000 5.72793 8.37428 -9.18245 8.37428 -25.6659 -5.52824 -9.18247 -5.52824 26.3299 GPRESSAVG: 6464000 5.87856 8.45078 -9.25864 8.48257 -25.7977 -5.77278 -8.50281 -5.04366 26.43 TIMING: 6464000 CPU: 17001.5, 0.00260906/step Wall: 17001.5, 0.00260906/step, 2.56268 hours remaining, 211.730469 MB of memory in use. ENERGY: 6464000 616.3834 1878.0394 1847.5856 97.6649 -212949.6274 18106.9367 0.0000 0.0000 34707.9103 -155695.1070 300.4690 -190403.0173 -155600.6200 299.6484 5.3458 37.2375 562804.6768 2.1307 2.1703 LDB: ============= START OF LOAD BALANCING ============== 17005.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17005.6 LDB: =============== DONE WITH MIGRATION ================ 17005.6 LDB: ============= START OF LOAD BALANCING ============== 17005.9 LDB: Largest compute 5797 load 0.023882 is 19.9% of average load 0.120233 LDB: Average compute 0.001368 is 1.1% of average load 0.120233 LDB: TIME 17005.9 LOAD: AVG 0.120233 MAX 0.174068 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 17005.9 LOAD: AVG 0.120233 MAX 0.174068 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 17005.9 LOAD: AVG 0.120233 MAX 0.174068 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: ============== END OF LOAD BALANCING =============== 17005.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17005.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6465000 WRITING COORDINATES TO RESTART FILE AT STEP 6465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6465000 108.859 95.9289 -188.913 95.9299 191.106 -5.00077 -188.914 -5.00293 -87.2469 GPRESSURE: 6465000 141.749 37.3688 -140.193 183.892 207.093 -19.6711 -205.695 -34.9451 -28.6035 PRESSAVG: 6465000 35.4423 7.95167 -16.6639 7.95166 -38.1628 5.63198 -16.6639 5.63198 4.24849 GPRESSAVG: 6465000 35.3666 7.85889 -16.1271 8.26505 -37.7148 6.0461 -17.4321 5.1776 4.06414 TIMING: 6465000 CPU: 17004.1, 0.00264584/step Wall: 17004.1, 0.00264584/step, 2.59806 hours remaining, 211.582031 MB of memory in use. ENERGY: 6465000 620.4976 1877.9733 1848.1943 123.7627 -213110.8783 18285.7351 0.0000 0.0000 34654.0861 -155700.6292 300.0031 -190354.7153 -155609.0743 299.0113 70.9062 106.7462 561442.5023 0.5093 0.5720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6465000 WRITING VELOCITIES TO RESTART FILE AT STEP 6465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6466000 -120.018 35.7962 -26.2836 35.7966 13.7419 61.1106 -26.2835 61.1102 -183.123 GPRESSURE: 6466000 -61.2545 12.2813 -3.74189 163.804 31.4679 93.2331 28.0044 95.1367 -165.213 PRESSAVG: 6466000 1.4053 40.3868 -5.72487 40.3868 19.2938 8.69315 -5.72488 8.69314 9.86538 GPRESSAVG: 6466000 1.72946 41.0414 -5.93204 39.9788 18.9468 8.53621 -5.6117 8.72482 9.84068 TIMING: 6466000 CPU: 17006.7, 0.00261103/step Wall: 17006.7, 0.00261103/step, 2.56316 hours remaining, 211.582031 MB of memory in use. ENERGY: 6466000 659.9289 1884.8304 1841.1682 109.8098 -213157.3683 18127.0964 0.0000 0.0000 34743.0014 -155791.5332 300.7728 -190534.5346 -155695.2368 299.1126 -96.4661 -64.9999 562623.6627 10.1881 10.1723 PRESSURE: 6467000 203.68 14.0507 213.825 14.051 -152.408 50.7522 213.825 50.7519 -215.806 GPRESSURE: 6467000 245.936 -36.8641 209.515 46.9065 -115.492 25.6208 129.571 43.658 -196.89 PRESSAVG: 6467000 -13.2669 4.13317 4.42244 4.13318 -11.04 -24.5867 4.42242 -24.5867 3.58925 GPRESSAVG: 6467000 -13.6052 3.54941 4.08163 4.40097 -10.9019 -25.0235 4.27227 -24.5093 3.67138 TIMING: 6467000 CPU: 17009.3, 0.00260974/step Wall: 17009.3, 0.00260974/step, 2.56117 hours remaining, 211.582031 MB of memory in use. ENERGY: 6467000 661.4969 1962.2129 1812.6252 96.3471 -212776.7756 17956.2133 0.0000 0.0000 34388.3130 -155899.5671 297.7023 -190287.8802 -155806.6525 298.6739 -54.8448 -22.1487 560858.9435 -6.9059 -6.9452 PRESSURE: 6468000 -259.171 1.81025 -221.366 1.81027 -284.353 -264.782 -221.365 -264.78 -110.124 GPRESSURE: 6468000 -244.38 10.571 -274.269 51.4306 -204.118 -314.541 -146.226 -243.097 -81.4382 PRESSAVG: 6468000 17.8745 -5.61808 -22.4394 -5.61809 -22.6431 -3.49275 -22.4394 -3.49275 -0.517891 GPRESSAVG: 6468000 18.2348 -5.72293 -22.1115 -6.0666 -22.8371 -2.99824 -22.4569 -3.81023 -0.602486 TIMING: 6468000 CPU: 17012, 0.00261268/step Wall: 17012, 0.00261268/step, 2.56333 hours remaining, 211.582031 MB of memory in use. ENERGY: 6468000 671.5648 1864.4638 1809.7328 92.6785 -212892.0379 18034.7336 0.0000 0.0000 34383.8657 -156034.9988 297.6638 -190418.8645 -155942.7151 299.1799 -217.8824 -176.6456 564099.7977 -1.7622 -1.7349 LDB: ============= START OF LOAD BALANCING ============== 17016.1 LDB: ============== END OF LOAD BALANCING =============== 17016.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17016.1 LDB: ============= START OF LOAD BALANCING ============== 17016.4 LDB: Largest compute 5797 load 0.024303 is 20.2% of average load 0.120287 LDB: Average compute 0.001365 is 1.1% of average load 0.120287 LDB: TIME 17016.4 LOAD: AVG 0.120287 MAX 0.175777 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 17016.4 LOAD: AVG 0.120287 MAX 0.175777 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 17016.4 LOAD: AVG 0.120287 MAX 0.175777 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17016.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17016.4 PRESSURE: 6469000 67.4358 -140.019 -3.43239 -140.019 -134.875 35.9668 -3.43246 35.9667 -276.125 GPRESSURE: 6469000 75.3728 -115.228 45.0286 -171.946 -77.069 36.198 -143.043 18.3731 -237.113 PRESSAVG: 6469000 -52.574 -21.669 10.6905 -21.669 35.2927 8.08856 10.6905 8.08852 44.7999 GPRESSAVG: 6469000 -52.7681 -21.7754 10.5333 -21.0308 35.4416 7.95069 10.7851 8.38083 44.716 TIMING: 6469000 CPU: 17014.6, 0.00262589/step Wall: 17014.6, 0.00262589/step, 2.57556 hours remaining, 210.757812 MB of memory in use. ENERGY: 6469000 648.5153 1968.8200 1829.1365 109.8025 -212627.9433 17919.5022 0.0000 0.0000 34644.4765 -155507.6902 299.9199 -190152.1667 -155411.7827 298.8481 -114.5212 -79.6032 562834.1776 9.1729 9.1298 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6470000 WRITING COORDINATES TO RESTART FILE AT STEP 6470000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6470000 105.135 -52.6388 178.343 -52.638 73.0264 -55.186 178.343 -55.1854 8.23133 GPRESSURE: 6470000 87.07 -38.7237 163.382 -59.5183 152.575 15.6624 205.53 -91.2673 48.1113 PRESSAVG: 6470000 5.17019 -6.47687 -12.8721 -6.47689 33.0236 36.4419 -12.8721 36.4419 -31.0558 GPRESSAVG: 6470000 4.89424 -6.42047 -12.7032 -7.31635 32.9491 36.3679 -13.1943 36.258 -30.7261 TIMING: 6470000 CPU: 17017.2, 0.0026137/step Wall: 17017.2, 0.0026137/step, 2.56288 hours remaining, 211.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6470000 639.2252 1909.2434 1830.4538 125.1586 -212843.5764 18244.9686 0.0000 0.0000 34350.6052 -155743.9216 297.3758 -190094.5268 -155647.5069 299.3987 62.1308 95.9189 560453.9578 2.3793 2.3724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6470000 WRITING VELOCITIES TO RESTART FILE AT STEP 6470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6471000 -56.5529 -98.3007 63.5558 -98.3003 34.203 -99.5407 63.5563 -99.5393 -140.137 GPRESSURE: 6471000 -46.3488 -119.224 71.4502 -2.87446 100.766 -22.0882 63.123 -61.7977 -124.241 PRESSAVG: 6471000 -25.7339 -27.5187 29.6805 -27.5187 -8.99105 -15.9948 29.6804 -15.9948 32.73 GPRESSAVG: 6471000 -25.4913 -27.3378 29.1208 -27.1441 -9.10178 -15.6441 29.9823 -16.4117 32.274 TIMING: 6471000 CPU: 17019.8, 0.00261489/step Wall: 17019.8, 0.00261489/step, 2.56332 hours remaining, 211.085938 MB of memory in use. ENERGY: 6471000 619.8695 1964.7375 1827.1185 117.5464 -212763.9131 17994.6424 0.0000 0.0000 34540.0096 -155699.9892 299.0155 -190239.9988 -155604.5382 299.0112 -54.1623 -23.2746 561809.7977 -0.6650 -0.7730 PRESSURE: 6472000 -139.119 93.3797 15.4323 93.3804 -164 -7.5545 15.432 -7.55472 -131.788 GPRESSURE: 6472000 -99.0788 -22.1236 59.1379 151.157 -162.93 49.7485 -82.3123 5.54711 -73.7528 PRESSAVG: 6472000 -24.2046 -1.53417 -8.51097 -1.53416 6.50064 -28.2826 -8.51096 -28.2827 6.56737 GPRESSAVG: 6472000 -24.0765 -1.57966 -8.15406 -1.33903 6.54853 -28.3465 -8.70578 -27.8126 6.41373 TIMING: 6472000 CPU: 17022.4, 0.00260317/step Wall: 17022.4, 0.00260317/step, 2.55111 hours remaining, 211.085938 MB of memory in use. ENERGY: 6472000 640.3017 1916.0896 1826.4242 106.9822 -213022.5266 17984.1151 0.0000 0.0000 34705.1093 -155843.5043 300.4448 -190548.6137 -155752.8297 299.1405 -144.9687 -111.9204 562779.9015 -3.7122 -3.7048 LDB: ============= START OF LOAD BALANCING ============== 17026.6 LDB: ============== END OF LOAD BALANCING =============== 17026.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17026.6 LDB: ============= START OF LOAD BALANCING ============== 17026.8 LDB: Largest compute 5797 load 0.024486 is 20.3% of average load 0.120368 LDB: Average compute 0.001356 is 1.1% of average load 0.120368 LDB: TIME 17026.8 LOAD: AVG 0.120368 MAX 0.173893 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 17026.8 LOAD: AVG 0.120368 MAX 0.173893 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: TIME 17026.8 LOAD: AVG 0.120368 MAX 0.173893 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17026.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17026.8 PRESSURE: 6473000 115.447 48.8015 23.543 48.8022 226.063 123.493 23.5419 123.493 52.3392 GPRESSURE: 6473000 154.564 56.8695 -43.6522 -29.6563 256.473 163.554 64.3424 102.929 82.0847 PRESSAVG: 6473000 -2.47946 1.71059 0.189843 1.71061 5.2797 4.96366 0.189841 4.96369 10.5987 GPRESSAVG: 6473000 -2.55213 1.63138 -0.309176 1.73444 5.53495 4.98766 0.561246 4.77345 10.5213 TIMING: 6473000 CPU: 17025, 0.00261904/step Wall: 17025, 0.00261904/step, 2.56593 hours remaining, 211.527344 MB of memory in use. ENERGY: 6473000 626.1147 1885.8562 1850.4682 105.2204 -212896.2800 18323.5172 0.0000 0.0000 34625.3035 -155479.7997 299.7539 -190105.1033 -155385.2801 299.9501 131.2828 164.3741 562332.1498 4.4663 4.5014 PRESSURE: 6474000 64.1569 -258.092 -136.299 -258.093 -128.018 66.8832 -136.298 66.882 -254.905 GPRESSURE: 6474000 85.6966 -259.238 -167.173 -272.997 -123.483 -18.3225 -132.26 97.4655 -201.824 PRESSAVG: 6474000 -13.5492 1.60822 -0.550772 1.60828 2.12309 -14.4975 -0.55075 -14.4976 14.036 GPRESSAVG: 6474000 -13.7718 1.79855 0.280054 1.8714 2.11076 -14.7499 -0.873652 -14.3529 14.0931 TIMING: 6474000 CPU: 17027.6, 0.002606/step Wall: 17027.6, 0.002606/step, 2.55243 hours remaining, 211.527344 MB of memory in use. ENERGY: 6474000 638.4902 1880.6486 1836.9507 97.9929 -213067.4759 18207.7115 0.0000 0.0000 34793.3860 -155612.2960 301.2090 -190405.6820 -155516.0910 299.6443 -106.2551 -79.8703 564388.2793 0.8700 0.8107 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6475000 WRITING COORDINATES TO RESTART FILE AT STEP 6475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6475000 157.817 -8.50869 -54.1862 -8.50952 -132.238 43.3433 -54.1866 43.3433 -13.0765 GPRESSURE: 6475000 198.825 -13.3136 -91.2812 37.4031 -92.9329 39.9912 57.5895 97.3881 5.02487 PRESSAVG: 6475000 4.78864 5.07073 12.3528 5.07074 27.9332 -7.75642 12.3528 -7.75642 -18.2908 GPRESSAVG: 6475000 4.85366 4.94499 12.2744 4.83695 27.5575 -7.8032 12.0472 -7.50743 -18.3299 TIMING: 6475000 CPU: 17030.3, 0.00270625/step Wall: 17030.3, 0.00270625/step, 2.64987 hours remaining, 211.527344 MB of memory in use. ENERGY: 6475000 656.2089 1951.6940 1806.4643 92.7434 -212934.2957 18211.7873 0.0000 0.0000 34511.8255 -155703.5723 298.7715 -190215.3978 -155603.9137 299.5879 4.1678 36.9723 563150.6617 4.8103 4.6938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6475000 PRESSURE: 6476000 67.3815 -114.881 69.7113 -114.882 -79.1731 -13.6427 69.7113 -13.6429 -37.4223 GPRESSURE: 6476000 88.6697 -49.9997 135.801 -145.053 -46.3249 -46.2262 73.1339 3.35916 8.23735 PRESSAVG: 6476000 -22.9099 17.1463 11.1693 17.1463 13.0342 -15.9016 11.1693 -15.9016 6.40902 GPRESSAVG: 6476000 -22.8598 17.4817 11.0127 16.8833 13.0558 -15.5857 11.0136 -16.0618 6.25184 TIMING: 6476000 CPU: 17033, 0.00260781/step Wall: 17033, 0.00260781/step, 2.55276 hours remaining, 211.527344 MB of memory in use. ENERGY: 6476000 676.9701 1883.6644 1855.7709 106.0806 -213066.9684 18275.8075 0.0000 0.0000 34695.4054 -155573.2696 300.3608 -190268.6750 -155465.6017 299.4907 -16.4047 16.8607 562352.0490 -1.1556 -1.1840 LDB: ============= START OF LOAD BALANCING ============== 17037.1 LDB: ============== END OF LOAD BALANCING =============== 17037.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17037.1 LDB: ============= START OF LOAD BALANCING ============== 17037.4 LDB: Largest compute 5797 load 0.023412 is 19.4% of average load 0.120400 LDB: Average compute 0.001344 is 1.1% of average load 0.120400 LDB: TIME 17037.4 LOAD: AVG 0.1204 MAX 0.178906 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 17037.4 LOAD: AVG 0.1204 MAX 0.178906 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 17037.4 LOAD: AVG 0.1204 MAX 0.178906 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: ============== END OF LOAD BALANCING =============== 17037.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17037.4 PRESSURE: 6477000 37.882 6.49187 65.8215 6.49292 -15.1169 33.0164 65.8201 33.016 -194.533 GPRESSURE: 6477000 95.4505 52.4826 86.9513 -42.3529 27.8673 104.847 5.30044 -11.3165 -179.117 PRESSAVG: 6477000 -20.7102 38.8796 24.6524 38.8796 17.1208 13.21 24.6524 13.2099 1.4223 GPRESSAVG: 6477000 -20.6415 38.1724 24.9355 39.5852 17.1494 13.4266 25.1303 13.1992 1.48974 TIMING: 6477000 CPU: 17035.6, 0.00262776/step Wall: 17035.6, 0.00262776/step, 2.57155 hours remaining, 210.757812 MB of memory in use. ENERGY: 6477000 654.9568 1888.8870 1828.2836 104.3642 -212592.9341 18086.6437 0.0000 0.0000 34309.8726 -155719.9264 297.0232 -190029.7989 -155630.5150 299.5206 -57.2561 -18.5997 563462.6748 -0.7223 -0.6675 PRESSURE: 6478000 389.845 39.3357 -136.4 39.3363 -79.2058 -151.231 -136.401 -151.231 152.387 GPRESSURE: 6478000 385.343 -21.7518 -136.581 10.8929 -52.1052 -86.4291 -186.752 -129.84 233.445 PRESSAVG: 6478000 36.9199 -55.9567 5.07688 -55.9567 12.9311 -13.0742 5.07683 -13.0742 -47.2958 GPRESSAVG: 6478000 36.8542 -55.8269 5.16705 -56.0409 12.8039 -12.7699 4.74439 -12.9088 -47.2744 TIMING: 6478000 CPU: 17038.2, 0.00261715/step Wall: 17038.2, 0.00261715/step, 2.56044 hours remaining, 210.757812 MB of memory in use. ENERGY: 6478000 610.1150 1918.7210 1822.8471 99.1532 -213166.7413 18368.1666 0.0000 0.0000 34457.7669 -155889.9716 298.3035 -190347.7385 -155790.0962 298.9219 154.3418 188.8942 561217.1893 0.8517 0.7946 PRESSURE: 6479000 52.087 150.544 53.0203 150.543 85.1585 -108.327 53.0197 -108.328 27.4995 GPRESSURE: 6479000 94.5939 192.941 82.55 87.9053 101.187 -145.434 -17.9 -138.064 73.7014 PRESSAVG: 6479000 -25.5067 -2.2325 -21.4763 -2.23249 24.3789 18.1151 -21.4763 18.1151 0.348929 GPRESSAVG: 6479000 -25.5991 -2.07579 -21.3838 -2.8944 24.3693 17.8375 -21.4695 18.2131 0.343384 TIMING: 6479000 CPU: 17040.8, 0.00261137/step Wall: 17040.8, 0.00261137/step, 2.55407 hours remaining, 210.757812 MB of memory in use. ENERGY: 6479000 622.7924 1858.7083 1818.3932 107.8338 -213185.2451 18415.0136 0.0000 0.0000 34396.8360 -155965.6678 297.7761 -190362.5038 -155878.0959 298.4764 54.9150 89.8275 564466.1751 -0.2596 -0.2955 PRESSURE: 6480000 -29.3162 178.952 -212.003 178.951 154.089 98.3372 -212.002 98.3385 19.3332 GPRESSURE: 6480000 -21.4837 180.686 -92.7123 69.7911 196.106 42.3535 -203.252 68.4577 60.9456 PRESSAVG: 6480000 -41.0539 13.5794 -7.50825 13.5794 11.7768 4.9071 -7.50825 4.90708 37.9594 GPRESSAVG: 6480000 -41.1399 13.4331 -8.07571 14.0736 11.8538 4.83528 -7.032 4.94333 37.9565 TIMING: 6480000 CPU: 17043.4, 0.00261782/step Wall: 17043.4, 0.00261782/step, 2.55964 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6480000 616.1535 1769.6758 1833.3337 104.8905 -212802.8046 18120.3412 0.0000 0.0000 34564.0473 -155794.3627 299.2236 -190358.4100 -155697.2558 298.6506 48.0353 78.5227 561010.4171 2.8941 2.8901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6480000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6480000 WRITING COORDINATES TO RESTART FILE AT STEP 6480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17047.6 LDB: ============== END OF LOAD BALANCING =============== 17047.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17047.6 LDB: ============= START OF LOAD BALANCING ============== 17047.9 LDB: Largest compute 5797 load 0.024206 is 20.1% of average load 0.120377 LDB: Average compute 0.001359 is 1.1% of average load 0.120377 LDB: TIME 17047.9 LOAD: AVG 0.120377 MAX 0.174879 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 17047.9 LOAD: AVG 0.120377 MAX 0.174879 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 17047.9 LOAD: AVG 0.120377 MAX 0.174879 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 17047.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17047.9 PRESSURE: 6481000 104.936 112.404 -80.182 112.403 -3.81322 -101.327 -80.1822 -101.326 -104.831 GPRESSURE: 6481000 85.6829 164.987 -67.1366 107.358 71.3848 -127.324 -154.146 -93.6142 -58.3678 PRESSAVG: 6481000 -7.84982 15.4842 10.3443 15.4842 -15.6507 23.65 10.3443 23.6499 35.1046 GPRESSAVG: 6481000 -7.80652 15.3459 10.4724 15.4655 -15.7401 23.697 10.6065 23.4521 35.1999 TIMING: 6481000 CPU: 17046.1, 0.00265856/step Wall: 17046.1, 0.00265856/step, 2.59875 hours remaining, 211.527344 MB of memory in use. ENERGY: 6481000 604.4587 1840.3502 1826.0302 116.6304 -213238.1757 18196.3712 0.0000 0.0000 34698.1841 -155956.1508 300.3848 -190654.3349 -155858.2832 299.1574 -1.2363 32.9000 561312.2058 3.8680 3.8844 PRESSURE: 6482000 -72.7171 75.9971 -43.0379 75.9959 -193.065 139.495 -43.0378 139.495 -108.671 GPRESSURE: 6482000 -22.7812 -25.6969 -76.6342 124.69 -159.399 40.0309 -79.6911 187.738 -106.231 PRESSAVG: 6482000 29.1477 13.2044 -5.24536 13.2044 -16.1957 0.538399 -5.24535 0.538405 -2.55341 GPRESSAVG: 6482000 29.4811 13.4278 -4.96333 12.5126 -16.1316 0.895431 -6.11146 0.424042 -2.78352 TIMING: 6482000 CPU: 17048.7, 0.00261289/step Wall: 17048.7, 0.00261289/step, 2.55338 hours remaining, 211.527344 MB of memory in use. ENERGY: 6482000 597.7837 1902.3560 1854.2464 107.8099 -213201.6241 18104.9374 0.0000 0.0000 34553.0523 -156081.4383 299.1284 -190634.4906 -155978.3221 298.2528 -124.8177 -96.1370 562809.9262 3.4662 3.5220 PRESSURE: 6483000 24.0092 29.1835 64.9749 29.1838 -78.0153 42.1899 64.9773 42.1902 75.7246 GPRESSURE: 6483000 21.5911 52.8793 50.043 28.3517 -4.70775 82.2875 20.4078 16.881 103.573 PRESSAVG: 6483000 26.0746 19.9468 21.0727 19.9468 -36.1085 -9.62538 21.0727 -9.62537 10.9441 GPRESSAVG: 6483000 25.9695 19.6019 20.7799 20.1549 -36.0771 -10.0219 21.8852 -9.48385 10.829 TIMING: 6483000 CPU: 17051.3, 0.00261278/step Wall: 17051.3, 0.00261278/step, 2.55254 hours remaining, 211.527344 MB of memory in use. ENERGY: 6483000 664.3068 1867.5600 1826.7852 114.2245 -213356.8342 18314.4261 0.0000 0.0000 34457.8230 -156111.7086 298.3040 -190569.5316 -156026.6024 298.6092 7.2395 40.1520 560403.4123 0.3034 0.2404 PRESSURE: 6484000 25.672 -7.46678 115.24 -7.46754 -69.6084 -274.058 115.24 -274.056 -199.843 GPRESSURE: 6484000 53.5306 -49.5114 112.663 -77.0117 -78.495 -249.883 142.17 -246.88 -125.018 PRESSAVG: 6484000 -8.31646 -2.68513 -7.90075 -2.68509 13.5853 -3.95404 -7.90073 -3.95406 -4.32337 GPRESSAVG: 6484000 -8.624 -2.87188 -7.50423 -2.5866 14.0103 -3.8434 -8.22791 -4.36494 -4.28718 TIMING: 6484000 CPU: 17053.9, 0.00261961/step Wall: 17053.9, 0.00261961/step, 2.55848 hours remaining, 211.527344 MB of memory in use. ENERGY: 6484000 628.0616 1887.2937 1841.8547 107.1330 -213151.6716 18118.7148 0.0000 0.0000 34320.3151 -156248.2986 297.1136 -190568.6137 -156155.2997 298.2791 -81.2598 -49.9943 562017.2377 0.3152 0.3664 LDB: ============= START OF LOAD BALANCING ============== 17058.1 LDB: ============== END OF LOAD BALANCING =============== 17058.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17058.1 LDB: ============= START OF LOAD BALANCING ============== 17058.3 LDB: Largest compute 5798 load 0.023741 is 19.7% of average load 0.120425 LDB: Average compute 0.001354 is 1.1% of average load 0.120425 LDB: TIME 17058.3 LOAD: AVG 0.120425 MAX 0.177755 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 17058.3 LOAD: AVG 0.120425 MAX 0.177755 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 17058.3 LOAD: AVG 0.120425 MAX 0.177755 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17058.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17058.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6485000 WRITING COORDINATES TO RESTART FILE AT STEP 6485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6485000 -110.73 -59.9063 38.6404 -59.9053 -127.176 193.72 38.6401 193.72 -152.927 GPRESSURE: 6485000 -82.3321 -70.706 76.4783 -61.8179 -118.336 215.411 -103.636 201.349 -81.1271 PRESSAVG: 6485000 2.15387 -16.2052 -25.8814 -16.2052 -4.31715 10.1686 -25.8813 10.1686 0.286713 GPRESSAVG: 6485000 2.58225 -16.1046 -26.178 -16.079 -4.6512 10.4194 -25.6853 10.2446 0.477819 TIMING: 6485000 CPU: 17056.6, 0.00264684/step Wall: 17056.6, 0.00264684/step, 2.58434 hours remaining, 210.757812 MB of memory in use. ENERGY: 6485000 635.5808 1881.7976 1846.9475 112.2496 -213366.7936 18068.4605 0.0000 0.0000 34374.8152 -156446.9424 297.5854 -190821.7575 -156345.7009 297.9651 -130.2777 -93.9319 561313.0435 -0.6255 -0.5304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6485000 PRESSURE: 6486000 34.1986 47.8347 35.8192 47.8338 -78.1448 5.99057 35.8188 5.99042 -315.838 GPRESSURE: 6486000 50.0256 112.092 20.1425 -13.0749 -16.1815 65.4896 14.4455 63.112 -298.472 PRESSAVG: 6486000 45.2821 -7.29489 12.2884 -7.29488 -24.0182 26.1068 12.2884 26.1068 -1.76925 GPRESSAVG: 6486000 44.9765 -7.36589 12.0117 -7.81197 -23.8933 26.1449 12.0707 26.0252 -1.93891 TIMING: 6486000 CPU: 17059.2, 0.00261324/step Wall: 17059.2, 0.00261324/step, 2.55081 hours remaining, 210.757812 MB of memory in use. ENERGY: 6486000 646.8007 1892.1709 1842.2794 121.5495 -212602.6068 17963.7691 0.0000 0.0000 34278.2615 -155857.7757 296.7495 -190136.0372 -155760.4339 298.5607 -119.9281 -88.2092 563104.2611 6.4982 6.3814 PRESSURE: 6487000 338.98 44.6909 169.599 44.6892 100.657 74.8649 169.601 74.8657 193.181 GPRESSURE: 6487000 312.619 113.782 220.756 5.82631 237.872 120.178 179.515 82.8059 186.764 PRESSAVG: 6487000 3.16511 -38.0089 -22.1617 -38.0089 -2.87571 -13.9514 -22.1616 -13.9514 -2.16423 GPRESSAVG: 6487000 3.27678 -37.5921 -21.8695 -37.5962 -2.84332 -14.253 -22.0171 -13.8423 -2.16747 TIMING: 6487000 CPU: 17061.8, 0.00260508/step Wall: 17061.8, 0.00260508/step, 2.54212 hours remaining, 210.757812 MB of memory in use. ENERGY: 6487000 603.7803 1895.1766 1812.4651 106.8710 -213079.4975 18297.4716 0.0000 0.0000 34639.0408 -155724.6920 299.8728 -190363.7328 -155634.3716 299.2789 210.9389 245.7514 561334.8105 -0.6249 -0.5780 PRESSURE: 6488000 -1.67544 -32.0648 7.77652 -32.0653 132.703 143.815 7.77639 143.814 85.5859 GPRESSURE: 6488000 -12.246 34.2919 28.5934 -65.4908 189.66 137.875 -49.0849 156.166 141.341 PRESSAVG: 6488000 -12.7671 -20.6359 42.7397 -20.6359 2.12528 -39.8794 42.7397 -39.8794 33.4513 GPRESSAVG: 6488000 -12.6981 -20.9059 42.2922 -20.3391 1.96576 -39.6141 42.9091 -39.9969 33.515 TIMING: 6488000 CPU: 17064.4, 0.00261138/step Wall: 17064.4, 0.00261138/step, 2.54754 hours remaining, 210.757812 MB of memory in use. ENERGY: 6488000 661.8579 1875.2292 1811.4402 103.6225 -213420.2189 18583.5989 0.0000 0.0000 34431.1635 -155953.3067 298.0732 -190384.4702 -155861.1234 299.5225 72.2045 106.2515 562332.5630 7.6032 7.5942 LDB: ============= START OF LOAD BALANCING ============== 17068.6 LDB: ============== END OF LOAD BALANCING =============== 17068.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17068.6 LDB: ============= START OF LOAD BALANCING ============== 17068.8 LDB: Largest compute 5797 load 0.023868 is 19.8% of average load 0.120402 LDB: Average compute 0.001354 is 1.1% of average load 0.120402 LDB: TIME 17068.8 LOAD: AVG 0.120402 MAX 0.173841 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 17068.8 LOAD: AVG 0.120402 MAX 0.173841 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: TIME 17068.8 LOAD: AVG 0.120402 MAX 0.173841 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17068.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17068.8 PRESSURE: 6489000 -1.89666 12.9472 -19.273 12.9484 -203.207 99.5405 -19.2732 99.5409 -157.834 GPRESSURE: 6489000 76.9783 -3.08763 20.2918 13.1803 -235.568 200.789 14.933 46.936 -100.576 PRESSAVG: 6489000 -8.36623 -3.08879 23.2118 -3.08878 0.106731 7.12282 23.2118 7.12279 3.3003 GPRESSAVG: 6489000 -8.80204 -2.79604 23.9653 -3.70026 0.567104 6.93183 23.0888 7.14033 3.33534 TIMING: 6489000 CPU: 17067, 0.00262285/step Wall: 17067, 0.00262285/step, 2.55801 hours remaining, 209.972656 MB of memory in use. ENERGY: 6489000 655.2902 1884.8774 1799.7722 115.5172 -212563.4587 17986.0145 0.0000 0.0000 34813.4851 -155308.5020 301.3830 -190121.9872 -155213.9448 300.0727 -120.9792 -86.3889 562244.1350 -1.6531 -1.6332 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6490000 WRITING COORDINATES TO RESTART FILE AT STEP 6490000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6490000 87.4296 7.14256 18.1651 7.14184 -131.447 125.498 18.1655 125.498 -70.2319 GPRESSURE: 6490000 113.962 -43.6662 19.4124 61.3864 -71.2183 122.135 23.1859 219.335 -58.7581 PRESSAVG: 6490000 -9.33676 -2.94464 15.2309 -2.94465 -11.8768 -1.99443 15.2309 -1.99442 -2.39914 GPRESSAVG: 6490000 -9.48273 -3.44889 14.8204 -2.45883 -11.9701 -1.84436 15.1255 -1.79468 -2.29823 TIMING: 6490000 CPU: 17069.7, 0.00271117/step Wall: 17069.7, 0.00271116/step, 2.64339 hours remaining, 209.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6490000 613.6816 1865.0443 1842.1520 112.7099 -212918.7215 18036.1283 0.0000 0.0000 34911.5654 -155537.4399 302.2321 -190449.0053 -155442.0302 300.4046 -38.0832 -5.3381 562285.4326 -7.8709 -7.9170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6490000 WRITING VELOCITIES TO RESTART FILE AT STEP 6490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6491000 -43.8844 -5.73208 -49.9103 -5.7324 -61.2972 1.46538 -49.9104 1.46499 -90.7642 GPRESSURE: 6491000 36.5072 -51.2647 -76.1679 -40.266 -34.4342 1.72259 28.6615 11.7902 -107.935 PRESSAVG: 6491000 -1.03069 -0.290212 7.59689 -0.290189 4.90532 11.5576 7.5969 11.5576 -23.4657 GPRESSAVG: 6491000 -0.765495 0.0554349 8.00233 -0.0762314 4.63774 11.6488 7.59683 11.7932 -23.4586 TIMING: 6491000 CPU: 17072.3, 0.00260538/step Wall: 17072.3, 0.00260538/step, 2.53952 hours remaining, 209.972656 MB of memory in use. ENERGY: 6491000 657.0391 1927.5890 1836.6118 103.8485 -213042.3170 18150.9735 0.0000 0.0000 34383.2140 -155983.0410 297.6581 -190366.2551 -155885.3891 299.4012 -65.3153 -35.2875 562846.5581 -6.5304 -6.5288 PRESSURE: 6492000 165.005 63.37 93.449 63.3694 87.3683 -147.311 93.4498 -147.31 68.6378 GPRESSURE: 6492000 204.374 69.4809 145 -9.1495 113.479 -191.386 157.383 -88.9074 112.156 PRESSAVG: 6492000 -4.9951 -23.2524 -6.60637 -23.2524 7.5474 -27.988 -6.60639 -27.988 6.05555 GPRESSAVG: 6492000 -4.99311 -23.3719 -6.72538 -23.5867 7.9832 -27.9403 -6.76276 -28.5726 5.89181 TIMING: 6492000 CPU: 17075, 0.00260572/step Wall: 17075, 0.00260572/step, 2.53913 hours remaining, 209.972656 MB of memory in use. ENERGY: 6492000 646.5413 1886.4434 1855.1428 119.8000 -213263.0835 18300.6809 0.0000 0.0000 34625.7264 -155828.7486 299.7576 -190454.4750 -155731.3708 298.7965 107.0036 143.3363 561379.6953 2.8693 2.9606 LDB: ============= START OF LOAD BALANCING ============== 17079.1 LDB: ============== END OF LOAD BALANCING =============== 17079.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17079.1 LDB: ============= START OF LOAD BALANCING ============== 17079.4 LDB: Largest compute 5798 load 0.023063 is 19.2% of average load 0.120344 LDB: Average compute 0.001358 is 1.1% of average load 0.120344 LDB: TIME 17079.4 LOAD: AVG 0.120344 MAX 0.174478 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.414 MB LDB: TIME 17079.4 LOAD: AVG 0.120344 MAX 0.174478 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.414 MB LDB: TIME 17079.4 LOAD: AVG 0.120344 MAX 0.174478 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.414 MB LDB: ============== END OF LOAD BALANCING =============== 17079.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17079.4 PRESSURE: 6493000 -125.089 48.093 -114.234 48.0943 -109.619 114.837 -114.235 114.837 -87.6709 GPRESSURE: 6493000 -59.2046 -85.5519 -32.5865 148.913 -115.803 77.4985 -124.928 118.747 -50.2421 PRESSAVG: 6493000 5.70568 -8.0625 12.2211 -8.06248 5.12541 -6.6614 12.2211 -6.66142 -10.9065 GPRESSAVG: 6493000 5.80591 -8.33871 12.1474 -8.16053 5.08975 -6.40983 12.7625 -6.41431 -10.9251 TIMING: 6493000 CPU: 17077.6, 0.00262724/step Wall: 17077.6, 0.00262724/step, 2.55936 hours remaining, 213.832031 MB of memory in use. ENERGY: 6493000 641.2652 1907.1913 1846.6206 104.7856 -212846.3071 17973.2644 0.0000 0.0000 34797.1950 -155575.9849 301.2420 -190373.1800 -155482.0941 299.2140 -107.4598 -75.0832 561949.5598 -0.0251 -0.0098 PRESSURE: 6494000 215.605 -139.409 -65.8456 -139.409 -78.5444 -10.3961 -65.8453 -10.3966 -121.818 GPRESSURE: 6494000 216.704 -154.634 -123.238 -155.684 -63.7226 -0.800451 -65.0161 23.7679 -47.8732 PRESSAVG: 6494000 43.5019 -2.85621 -6.56221 -2.85621 -13.2813 19.137 -6.56217 19.137 -11.794 GPRESSAVG: 6494000 43.5821 -3.32747 -6.47358 -2.63027 -13.4349 18.9948 -6.49381 19.0688 -11.6634 TIMING: 6494000 CPU: 17080.2, 0.00261293/step Wall: 17080.2, 0.00261293/step, 2.5447 hours remaining, 213.832031 MB of memory in use. ENERGY: 6494000 635.0657 1919.7005 1825.8484 110.6951 -213071.0101 18167.1888 0.0000 0.0000 34544.0777 -155868.4339 299.0507 -190412.5115 -155773.7200 299.6180 5.0809 35.0359 561159.7453 6.1422 6.1613 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6495000 WRITING COORDINATES TO RESTART FILE AT STEP 6495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6495000 219.978 -29.5555 31.7335 -29.5561 66.3234 -66.1435 31.7335 -66.1421 -2.97536 GPRESSURE: 6495000 184.049 -59.9706 -57.5159 8.76189 126.102 -58.9348 -3.69601 -83.0349 76.8785 PRESSAVG: 6495000 -11.0796 -19.1274 38.4369 -19.1274 15.3022 48.6573 38.4369 48.6572 12.2318 GPRESSAVG: 6495000 -11.3363 -18.7322 38.2262 -19.1002 15.2032 48.7026 38.5767 48.8486 12.293 TIMING: 6495000 CPU: 17082.8, 0.00263561/step Wall: 17082.8, 0.00263561/step, 2.56606 hours remaining, 213.957031 MB of memory in use. ENERGY: 6495000 610.3810 1914.7920 1845.0756 124.1825 -213188.0658 18264.8305 0.0000 0.0000 34432.4580 -155996.3462 298.0844 -190428.8042 -155895.7717 298.2751 94.4419 129.0099 561433.6346 5.4848 5.3866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6495000 PRESSURE: 6496000 -104.611 -25.7541 128.543 -25.7535 -317.41 10.6094 128.543 10.6081 -62.2026 GPRESSURE: 6496000 -78.7346 108.222 172.802 -61.7499 -256.536 29.056 166.736 -56.1635 -46.058 PRESSAVG: 6496000 22.9124 21.3616 5.17037 21.3616 -24.2264 1.13845 5.1704 1.13843 -2.02279 GPRESSAVG: 6496000 22.8542 21.2736 5.66898 21.6407 -23.9369 0.623172 5.16109 1.06453 -2.25474 TIMING: 6496000 CPU: 17085.4, 0.00260418/step Wall: 17085.4, 0.00260418/step, 2.53474 hours remaining, 213.957031 MB of memory in use. ENERGY: 6496000 605.4611 1919.6194 1844.3181 114.7736 -212394.2148 17808.2061 0.0000 0.0000 34391.0326 -155710.8038 297.7258 -190101.8364 -155613.4864 298.7490 -161.4078 -127.1095 563195.0595 -1.1123 -1.1125 LDB: ============= START OF LOAD BALANCING ============== 17089.6 LDB: ============== END OF LOAD BALANCING =============== 17089.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17089.6 LDB: ============= START OF LOAD BALANCING ============== 17089.8 LDB: Largest compute 5797 load 0.023418 is 19.4% of average load 0.120404 LDB: Average compute 0.001356 is 1.1% of average load 0.120404 LDB: TIME 17089.8 LOAD: AVG 0.120404 MAX 0.174019 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.488 MB LDB: TIME 17089.8 LOAD: AVG 0.120404 MAX 0.174019 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.668 MB LDB: TIME 17089.8 LOAD: AVG 0.120404 MAX 0.174019 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.668 MB LDB: ============== END OF LOAD BALANCING =============== 17089.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17089.9 PRESSURE: 6497000 109.641 -56.7465 -87.9371 -56.7471 -145.029 62.3199 -87.9372 62.3208 30.4703 GPRESSURE: 6497000 81.8365 -143.236 14.0876 -12.7105 -35.8865 -74.6053 -136.122 117.627 51.6104 PRESSAVG: 6497000 -10.0538 19.9149 -1.4094 19.9149 0.505219 13.6542 -1.4094 13.6543 7.69643 GPRESSAVG: 6497000 -9.93103 19.6077 -1.14983 20.0751 0.10865 13.8359 -1.76718 13.6272 7.85499 TIMING: 6497000 CPU: 17088.1, 0.00262358/step Wall: 17088.1, 0.00262358/step, 2.55289 hours remaining, 210.679688 MB of memory in use. ENERGY: 6497000 649.9248 1879.8575 1859.7824 91.9218 -213171.9913 18238.6053 0.0000 0.0000 34641.4402 -155810.4593 299.8936 -190451.8995 -155718.3961 298.8530 -1.6390 32.5202 560855.6654 -0.6174 -0.6558 PRESSURE: 6498000 122.718 -133.889 -97.229 -133.89 -16.3604 74.1007 -97.2302 74.1007 -201.817 GPRESSURE: 6498000 169.488 -181.61 -121.809 -148.918 23.7519 24.8946 -14.5343 144.065 -189.642 PRESSAVG: 6498000 32.4929 9.00401 -10.7796 9.00401 -16.7639 9.78394 -10.7796 9.78391 -19.4024 GPRESSAVG: 6498000 32.9684 9.50271 -11.2976 8.35159 -16.7837 10.1554 -10.9745 9.39958 -19.5769 TIMING: 6498000 CPU: 17090.7, 0.00260809/step Wall: 17090.7, 0.00260809/step, 2.53709 hours remaining, 210.679688 MB of memory in use. ENERGY: 6498000 658.1565 1875.3984 1838.5756 113.0657 -212966.1487 18242.9344 0.0000 0.0000 34588.7727 -155649.2454 299.4377 -190238.0180 -155546.9167 298.5570 -31.8198 1.1992 563035.2464 -1.2245 -1.1307 PRESSURE: 6499000 -180.233 -42.5449 -118.892 -42.545 -33.1813 37.1063 -118.893 37.1061 -240.848 GPRESSURE: 6499000 -167.769 25.433 -113.044 -53.1267 10.7804 53.8574 -173.31 4.10474 -197.476 PRESSAVG: 6499000 5.04218 15.0561 4.59344 15.0561 -12.6426 13.4936 4.59343 13.4936 8.37437 GPRESSAVG: 6499000 4.79702 14.8253 4.35527 15.3896 -12.5546 12.9094 4.66227 13.9522 8.47393 TIMING: 6499000 CPU: 17093.3, 0.00260646/step Wall: 17093.3, 0.00260646/step, 2.53478 hours remaining, 210.679688 MB of memory in use. ENERGY: 6499000 653.8501 1891.7145 1856.3387 115.9912 -212628.7224 17977.7519 0.0000 0.0000 34716.9321 -155416.1439 300.5471 -190133.0761 -155318.2566 299.2726 -151.4208 -118.1549 562852.6329 0.2580 0.2388 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6500000 WRITING COORDINATES TO RESTART FILE AT STEP 6500000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6500000 -67.4292 -29.7593 -13.3027 -29.7598 241.615 -121.4 -13.3033 -121.4 -76.5576 GPRESSURE: 6500000 23.5431 -29.5794 23.8985 -55.0652 236.628 -187.906 -40.8017 -123.018 -54.8396 PRESSAVG: 6500000 3.44027 33.5502 -15.7627 33.5502 8.32188 8.9326 -15.7627 8.93257 -16.1019 GPRESSAVG: 6500000 3.73986 33.487 -15.4139 33.2225 8.34294 9.08464 -15.6879 8.877 -16.2224 TIMING: 6500000 CPU: 17095.9, 0.00262425/step Wall: 17095.9, 0.00262425/step, 2.55136 hours remaining, 210.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6500000 622.7694 1868.8214 1839.6854 112.8298 -212467.8164 18010.1976 0.0000 0.0000 34493.2294 -155520.2834 298.6105 -190013.5128 -155422.7300 299.6577 32.5427 68.4437 562082.3731 -1.4466 -1.3799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500000 WRITING VELOCITIES TO RESTART FILE AT STEP 6500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17100 LDB: ============== END OF LOAD BALANCING =============== 17100 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17100 LDB: ============= START OF LOAD BALANCING ============== 17100.3 LDB: Largest compute 5797 load 0.024700 is 20.5% of average load 0.120340 LDB: Average compute 0.001361 is 1.1% of average load 0.120340 LDB: TIME 17100.3 LOAD: AVG 0.12034 MAX 0.170519 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 17100.3 LOAD: AVG 0.12034 MAX 0.170519 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 17100.3 LOAD: AVG 0.12034 MAX 0.170519 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17100.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17100.3 PRESSURE: 6501000 -14.5287 105.596 16.3758 105.596 27.9933 55.0158 16.376 55.0159 -109.934 GPRESSURE: 6501000 6.39421 127.528 28.3758 94.2494 110.935 -24.3216 2.06912 51.1801 -104.39 PRESSAVG: 6501000 -59.8189 -4.5666 13.2321 -4.56659 19.2903 -3.66642 13.2321 -3.66639 36.1229 GPRESSAVG: 6501000 -60.1566 -4.2624 12.9731 -4.78458 19.391 -3.56113 13.6458 -3.61591 36.4722 TIMING: 6501000 CPU: 17098.5, 0.00262029/step Wall: 17098.5, 0.00262029/step, 2.54678 hours remaining, 211.070312 MB of memory in use. ENERGY: 6501000 665.5302 1882.5226 1855.0266 110.6571 -212884.8634 18213.5642 0.0000 0.0000 34492.8337 -155664.7291 298.6071 -190157.5628 -155577.7352 298.9535 -32.1566 4.3133 563929.8159 -1.4686 -1.4311 PRESSURE: 6502000 221.113 141.209 -21.6128 141.209 199.796 2.71988 -21.614 2.721 -24.2343 GPRESSURE: 6502000 291.348 162.18 -3.66325 71.0708 238.666 82.4693 -40.2196 -18.6959 -32.5073 PRESSAVG: 6502000 -23.6901 7.63909 -2.74676 7.63912 -9.06292 -7.76775 -2.74679 -7.76778 26.5416 GPRESSAVG: 6502000 -23.3838 7.41633 -2.85233 8.08595 -9.20617 -7.87028 -2.81009 -8.12134 26.5147 TIMING: 6502000 CPU: 17101.1, 0.00260539/step Wall: 17101.1, 0.00260539/step, 2.53157 hours remaining, 211.140625 MB of memory in use. ENERGY: 6502000 635.4068 1898.1088 1838.3009 114.0375 -212878.3195 18375.0164 0.0000 0.0000 34482.8267 -155534.6224 298.5205 -190017.4491 -155446.1099 299.1980 132.2249 165.8356 561070.7052 -2.0704 -2.0251 PRESSURE: 6503000 -51.5869 -61.3366 -162.614 -61.3373 84.7821 -81.0348 -162.613 -81.0349 47.0464 GPRESSURE: 6503000 -49.5287 -128.096 -84.8434 -104.393 127.455 -111.241 -182.923 -10.3981 102.07 PRESSAVG: 6503000 11.4366 -6.40166 -21.3012 -6.40164 24.6708 -24.4539 -21.3012 -24.4539 -20.169 GPRESSAVG: 6503000 11.1771 -6.78896 -20.0052 -6.51881 24.9415 -24.5522 -21.7712 -24.3856 -20.1342 TIMING: 6503000 CPU: 17103.7, 0.00260291/step Wall: 17103.7, 0.00260291/step, 2.52843 hours remaining, 211.140625 MB of memory in use. ENERGY: 6503000 612.6308 1848.7963 1855.2342 99.6327 -212749.4760 18130.1442 0.0000 0.0000 34478.1866 -155724.8513 298.4803 -190203.0378 -155626.0326 299.8300 26.7472 59.9988 561821.5386 5.3128 5.3281 PRESSURE: 6504000 -154.706 23.8186 -156.451 23.8177 160.832 -6.49694 -156.452 -6.49655 84.8183 GPRESSURE: 6504000 -104.897 -11.391 -221.219 38.6647 175.379 -98.5672 -99.0258 12.5832 112.297 PRESSAVG: 6504000 14.4061 -9.81075 -15.0787 -9.81072 6.81312 9.18371 -15.0787 9.18377 -13.2833 GPRESSAVG: 6504000 14.7204 -9.65081 -16.1497 -9.82535 6.3624 9.36812 -14.5142 9.26617 -13.3206 TIMING: 6504000 CPU: 17106.3, 0.00260332/step Wall: 17106.3, 0.00260332/step, 2.52811 hours remaining, 211.140625 MB of memory in use. ENERGY: 6504000 639.6952 1930.2252 1842.0783 93.8945 -212642.9567 18074.4633 0.0000 0.0000 34572.9757 -155489.6245 299.3009 -190062.6002 -155389.4325 298.7569 30.3148 60.9262 562244.1259 2.6453 2.5874 LDB: ============= START OF LOAD BALANCING ============== 17110.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17110.5 LDB: =============== DONE WITH MIGRATION ================ 17110.5 LDB: ============= START OF LOAD BALANCING ============== 17110.7 LDB: Largest compute 5797 load 0.023815 is 19.8% of average load 0.120337 LDB: Average compute 0.001355 is 1.1% of average load 0.120337 LDB: TIME 17110.7 LOAD: AVG 0.120337 MAX 0.172436 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 17110.7 LOAD: AVG 0.120337 MAX 0.172436 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 17110.7 LOAD: AVG 0.120337 MAX 0.172436 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: ============== END OF LOAD BALANCING =============== 17110.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17110.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6505000 WRITING COORDINATES TO RESTART FILE AT STEP 6505000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6505000 -231.577 -24.6818 100.129 -24.6811 34.6663 37.969 100.128 37.9687 164.188 GPRESSURE: 6505000 -203.164 10.418 77.4249 1.42713 95.4267 60.2296 43.4132 83.4283 188.083 PRESSAVG: 6505000 -21.414 0.96478 9.08611 0.964771 -9.66314 2.35574 9.08606 2.35569 40.9311 GPRESSAVG: 6505000 -21.3556 0.664457 9.67676 0.74365 -9.40169 2.24481 8.50545 2.1428 40.6818 TIMING: 6505000 CPU: 17109, 0.00267053/step Wall: 17109, 0.00267053/step, 2.59264 hours remaining, 210.105469 MB of memory in use. ENERGY: 6505000 656.6714 1899.8922 1859.5650 107.1026 -213055.0174 18301.3285 0.0000 0.0000 34553.2656 -155677.1922 299.1303 -190230.4578 -155583.5891 299.5426 -10.9074 26.7818 561682.5546 3.2846 3.3082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6505000 WRITING VELOCITIES TO RESTART FILE AT STEP 6505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6506000 159.257 55.9494 -69.0572 55.9502 307.374 83.5919 -69.0572 83.5923 -36.6524 GPRESSURE: 6506000 166.281 89.4904 -90.1299 70.3869 322.651 52.9933 -131.329 -16.7938 45.0614 PRESSAVG: 6506000 -31.8343 -24.9588 29.5339 -24.9588 18.5221 15.6814 29.5339 15.6814 15.3433 GPRESSAVG: 6506000 -31.8823 -24.7209 29.5218 -25.0491 18.4583 15.6453 29.2479 15.7537 15.2412 TIMING: 6506000 CPU: 17111.6, 0.00264736/step Wall: 17111.6, 0.00264736/step, 2.56941 hours remaining, 210.105469 MB of memory in use. ENERGY: 6506000 619.1706 1910.4796 1867.2578 106.4081 -212937.4075 18224.6521 0.0000 0.0000 34801.4700 -155407.9694 301.2790 -190209.4394 -155309.9898 299.7478 143.3263 177.9979 560941.2003 0.6771 0.6057 PRESSURE: 6507000 -109.098 50.3862 -54.7625 50.387 18.4927 -36.4792 -54.7623 -36.4781 -40.0404 GPRESSURE: 6507000 -135.531 96.3547 26.9574 0.528445 80.5857 -86.3513 -88.1121 -21.7645 9.15217 PRESSAVG: 6507000 -2.80124 -13.9786 31.9263 -13.9786 9.57254 17.1239 31.9263 17.1239 7.00223 GPRESSAVG: 6507000 -2.77163 -14.1759 31.9595 -13.7708 9.50805 17.0155 32.5338 16.8392 7.21198 TIMING: 6507000 CPU: 17114.3, 0.00260538/step Wall: 17114.3, 0.00260538/step, 2.52794 hours remaining, 210.105469 MB of memory in use. ENERGY: 6507000 602.3673 1892.7995 1843.9716 120.2570 -212826.6732 18033.8372 0.0000 0.0000 34619.2261 -155714.2146 299.7013 -190333.4406 -155619.0558 299.8756 -43.5486 -15.2645 561545.5880 4.5912 4.6495 PRESSURE: 6508000 14.5372 -71.2122 -163.237 -71.2132 34.0164 -23.5856 -163.237 -23.5844 -197.845 GPRESSURE: 6508000 44.4125 -200.512 -65.0136 -31.8812 97.1533 -78.1272 -123.58 -42.6528 -184.997 PRESSAVG: 6508000 -22.9167 6.46229 -12.6759 6.46227 -14.3991 -16.5724 -12.6759 -16.5724 35.2737 GPRESSAVG: 6508000 -22.9976 6.88097 -12.6821 5.88034 -14.3459 -16.9253 -12.7389 -15.9953 35.1604 TIMING: 6508000 CPU: 17116.9, 0.00260524/step Wall: 17116.9, 0.00260524/step, 2.52709 hours remaining, 210.105469 MB of memory in use. ENERGY: 6508000 592.8535 1841.0815 1849.9282 99.9477 -212901.1114 18090.4144 0.0000 0.0000 34535.3768 -155891.5094 298.9754 -190426.8862 -155790.0942 298.6349 -49.7638 -14.4772 561639.9355 -0.6807 -0.7277 LDB: ============= START OF LOAD BALANCING ============== 17121 LDB: ============== END OF LOAD BALANCING =============== 17121 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17121 LDB: ============= START OF LOAD BALANCING ============== 17121.3 LDB: Largest compute 5797 load 0.023553 is 19.6% of average load 0.120341 LDB: Average compute 0.001356 is 1.1% of average load 0.120341 LDB: TIME 17121.3 LOAD: AVG 0.120341 MAX 0.175374 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 17121.3 LOAD: AVG 0.120341 MAX 0.175374 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 17121.3 LOAD: AVG 0.120341 MAX 0.175374 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17121.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17121.3 PRESSURE: 6509000 -137.091 -160.25 -107.917 -160.25 -378.89 -74.8944 -107.916 -74.8943 -213.415 GPRESSURE: 6509000 -123.538 -100.512 -97.3945 -194.873 -332.777 -43.5782 -170.99 30.1272 -172.294 PRESSAVG: 6509000 22.2553 -10.1157 9.12694 -10.1157 -7.9742 -6.97123 9.12693 -6.97113 6.06935 GPRESSAVG: 6509000 22.1557 -10.6622 8.49201 -9.28891 -8.07845 -6.63259 8.919 -7.42636 6.35401 TIMING: 6509000 CPU: 17119.5, 0.00262566/step Wall: 17119.5, 0.00262566/step, 2.54616 hours remaining, 211.070312 MB of memory in use. ENERGY: 6509000 628.1120 1844.7600 1859.0727 102.2941 -212625.0706 17988.1330 0.0000 0.0000 34470.0249 -155732.6740 298.4097 -190202.6989 -155638.9565 298.5880 -243.1317 -209.5364 563526.0777 6.7835 6.8104 PRESSURE: 6510000 29.8884 184.579 -89.7494 184.579 -4.31772 52.2038 -89.7483 52.205 -71.7249 GPRESSURE: 6510000 88.0951 150.855 -112.156 200.485 16.0086 49.4213 -127.399 57.8533 -42.1108 PRESSAVG: 6510000 33.5945 29.3319 1.52101 29.3319 -46.2093 -8.09879 1.52099 -8.0988 19.3608 GPRESSAVG: 6510000 33.763 29.4769 1.8965 28.8721 -45.9532 -8.59951 1.3486 -7.89285 19.0289 TIMING: 6510000 CPU: 17122.1, 0.00261679/step Wall: 17122.1, 0.00261679/step, 2.53683 hours remaining, 211.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6510000 635.8081 1865.4378 1825.7302 105.1199 -212849.8988 17943.2854 0.0000 0.0000 34647.8600 -155826.6574 299.9492 -190474.5174 -155739.5281 298.9020 -15.3847 20.6643 561743.4282 2.2487 2.2796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6510000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6510000 WRITING COORDINATES TO RESTART FILE AT STEP 6510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6511000 40.238 131.46 -27.8068 131.46 73.6522 17.1842 -27.807 17.185 46.606 GPRESSURE: 6511000 70.9202 163.306 33.2879 123.829 98.3941 -17.249 -50.0601 56.5744 83.5002 PRESSAVG: 6511000 39.1565 -12.4511 3.9123 -12.4511 8.20722 21.0924 3.91231 21.0924 -30.4151 GPRESSAVG: 6511000 39.3543 -12.4425 3.58838 -12.499 7.98746 21.4058 4.35515 21.0951 -30.5062 TIMING: 6511000 CPU: 17124.7, 0.00265176/step Wall: 17124.7, 0.00265176/step, 2.57 hours remaining, 211.453125 MB of memory in use. ENERGY: 6511000 611.7669 1814.9873 1853.4071 111.8383 -213339.1663 18430.5714 0.0000 0.0000 34610.1511 -155906.4443 299.6227 -190516.5953 -155810.8567 299.0828 53.4988 84.2715 562567.8688 5.6495 5.6118 PRESSURE: 6512000 -289.861 125.93 127.588 125.93 -4.4745 -16.4914 127.588 -16.4913 27.5947 GPRESSURE: 6512000 -228.911 26.2707 151.731 96.3203 69.6251 0.572334 145.745 -70.0565 4.7541 PRESSAVG: 6512000 -3.23681 5.74085 24.2977 5.74085 11.6933 36.393 24.2976 36.393 -19.0304 GPRESSAVG: 6512000 -3.50385 6.04273 24.0113 5.51571 11.8603 36.3499 24.4128 36.4676 -18.9087 TIMING: 6512000 CPU: 17127.4, 0.00260439/step Wall: 17127.4, 0.00260439/step, 2.52337 hours remaining, 211.453125 MB of memory in use. ENERGY: 6512000 653.0659 1873.0609 1846.9662 107.3492 -212568.8514 18018.9148 0.0000 0.0000 34574.2784 -155495.2160 299.3122 -190069.4944 -155402.2859 298.8091 -88.9137 -51.5108 562747.6226 -3.5246 -3.5174 LDB: ============= START OF LOAD BALANCING ============== 17131.5 LDB: ============== END OF LOAD BALANCING =============== 17131.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17131.5 LDB: ============= START OF LOAD BALANCING ============== 17131.8 LDB: Largest compute 5797 load 0.024286 is 20.2% of average load 0.120347 LDB: Average compute 0.001355 is 1.1% of average load 0.120347 LDB: TIME 17131.8 LOAD: AVG 0.120347 MAX 0.17391 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 17131.8 LOAD: AVG 0.120347 MAX 0.17391 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: TIME 17131.8 LOAD: AVG 0.120347 MAX 0.17391 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: ============== END OF LOAD BALANCING =============== 17131.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17131.8 PRESSURE: 6513000 -155.057 -190.463 108.316 -190.462 4.60795 -63.3746 108.318 -63.375 -204.272 GPRESSURE: 6513000 -148.337 -154.425 13.5152 -147.916 -8.46876 -3.81888 147.685 -84.9512 -103.585 PRESSAVG: 6513000 28.6567 -26.8953 42.4914 -26.8954 -26.2929 5.74114 42.4914 5.74112 -16.8531 GPRESSAVG: 6513000 28.981 -27.0714 42.4977 -26.7809 -26.7162 6.04984 42.3363 5.69845 -16.9333 TIMING: 6513000 CPU: 17130, 0.00261541/step Wall: 17130, 0.00261541/step, 2.53331 hours remaining, 210.355469 MB of memory in use. ENERGY: 6513000 655.7157 1844.3713 1847.8998 104.4973 -213047.7454 18130.1510 0.0000 0.0000 34626.9870 -155838.1232 299.7685 -190465.1102 -155738.5855 298.9766 -118.2402 -86.7969 562148.0679 -4.8298 -4.8895 PRESSURE: 6514000 -23.7745 121.398 112.479 121.397 17.1607 159.319 112.479 159.319 280.193 GPRESSURE: 6514000 13.3301 62.4206 127.916 84.907 93.487 160.037 24.1212 185.959 279.905 PRESSAVG: 6514000 34.6318 -13.0582 0.0497055 -13.0583 -14.1793 15.9799 0.0497046 15.98 23.1564 GPRESSAVG: 6514000 34.4983 -12.5853 0.277803 -13.1198 -14.1147 16.1423 0.0881226 15.9514 23.2083 TIMING: 6514000 CPU: 17132.6, 0.00260621/step Wall: 17132.6, 0.00260621/step, 2.52368 hours remaining, 210.558594 MB of memory in use. ENERGY: 6514000 641.2200 1820.0541 1840.4159 108.1788 -212890.6475 18302.9986 0.0000 0.0000 34680.5412 -155497.2389 300.2321 -190177.7801 -155402.0539 299.3940 91.1930 128.9075 562404.2997 14.5363 14.5306 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6515000 WRITING COORDINATES TO RESTART FILE AT STEP 6515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6515000 -114.578 -58.4429 -114.576 -58.4441 43.4187 -28.5844 -114.575 -28.5856 86.4347 GPRESSURE: 6515000 -98.6601 -78.4874 -79.6054 17.6312 144.662 -69.3183 -188.655 4.55703 79.5845 PRESSAVG: 6515000 -5.88361 -23.3825 9.67197 -23.3824 10.2992 -0.698851 9.67199 -0.698822 -0.801446 GPRESSAVG: 6515000 -5.83979 -23.8675 10.021 -23.1738 10.2479 -0.643856 9.79166 -0.989442 -0.652762 TIMING: 6515000 CPU: 17135.2, 0.00263268/step Wall: 17135.2, 0.00263268/step, 2.54858 hours remaining, 210.683594 MB of memory in use. ENERGY: 6515000 630.2891 1861.4486 1862.1917 104.2238 -212685.1636 18222.8102 0.0000 0.0000 34567.7669 -155436.4333 299.2558 -190004.2003 -155339.1998 299.3025 5.0920 41.8621 563189.7456 1.2047 1.2518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6515000 PRESSURE: 6516000 110.497 -27.6407 -122.739 -27.6402 -137.46 20.0863 -122.739 20.0864 -274.037 GPRESSURE: 6516000 142.692 -9.75925 -119.692 -51.4958 -122.818 56.5335 -141.552 109.905 -214.426 PRESSAVG: 6516000 -2.90046 -2.83108 12.0403 -2.83109 20.9054 -28.1668 12.0403 -28.1668 -1.28126 GPRESSAVG: 6516000 -3.16258 -2.66231 12.1239 -2.51046 21.0282 -28.3082 12.0454 -27.9957 -1.24486 TIMING: 6516000 CPU: 17137.8, 0.00262114/step Wall: 17137.8, 0.00262114/step, 2.53668 hours remaining, 210.683594 MB of memory in use. ENERGY: 6516000 663.7087 1913.7454 1867.2797 112.7265 -212920.0888 18277.6242 0.0000 0.0000 34580.8188 -155504.1854 299.3688 -190085.0042 -155404.1784 300.0407 -100.3331 -64.8508 562795.8238 5.5745 5.5402 LDB: ============= START OF LOAD BALANCING ============== 17142 LDB: ============== END OF LOAD BALANCING =============== 17142 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17142 LDB: ============= START OF LOAD BALANCING ============== 17142.2 LDB: Largest compute 5797 load 0.024057 is 20.0% of average load 0.120298 LDB: Average compute 0.001349 is 1.1% of average load 0.120298 LDB: TIME 17142.2 LOAD: AVG 0.120298 MAX 0.17691 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 17142.2 LOAD: AVG 0.120298 MAX 0.17691 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 17142.2 LOAD: AVG 0.120298 MAX 0.17691 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 17142.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17142.3 PRESSURE: 6517000 383.403 99.1526 -62.0286 99.1514 16.7465 37.0026 -62.0276 37.0035 107.218 GPRESSURE: 6517000 391.596 133.299 -60.4565 29.5373 42.6821 33.7051 -34.7464 29.5831 152.306 PRESSAVG: 6517000 14.9147 3.83532 30.1478 3.83532 -47.3138 22.7267 30.1478 22.7267 21.4027 GPRESSAVG: 6517000 14.9729 3.56526 30.5053 3.72814 -47.2896 22.5815 30.517 22.5974 21.5148 TIMING: 6517000 CPU: 17140.5, 0.00262283/step Wall: 17140.5, 0.00262283/step, 2.53758 hours remaining, 210.359375 MB of memory in use. ENERGY: 6517000 648.5920 1944.8317 1849.6269 112.7430 -213085.4283 18355.8285 0.0000 0.0000 34669.6160 -155504.1903 300.1375 -190173.8063 -155414.5469 299.6027 169.1227 195.5280 560902.3892 -3.6655 -3.6006 PRESSURE: 6518000 -272.525 160.825 24.671 160.824 36.4343 121.145 24.6705 121.143 50.7048 GPRESSURE: 6518000 -210.483 151.814 -8.8644 109.128 38.9596 147.772 39.6647 50.4586 70.5256 PRESSAVG: 6518000 -33.4071 13.4776 -32.5355 13.4776 -23.2259 21.5114 -32.5354 21.5115 61.3514 GPRESSAVG: 6518000 -33.2892 13.9785 -33.0998 13.7369 -23.2143 21.2882 -32.6408 21.8595 61.1656 TIMING: 6518000 CPU: 17143.1, 0.00261811/step Wall: 17143.1, 0.00261811/step, 2.53229 hours remaining, 210.359375 MB of memory in use. ENERGY: 6518000 685.0509 1941.5588 1853.3988 103.0175 -212824.2285 18156.7109 0.0000 0.0000 34443.5086 -155640.9830 298.1801 -190084.4916 -155551.4584 299.6018 -61.7952 -33.6658 562510.6775 1.5728 1.5540 PRESSURE: 6519000 -99.6987 46.7937 -5.1715 46.7933 26.0081 104.551 -5.17223 104.552 18.7802 GPRESSURE: 6519000 -70.052 99.5804 7.33334 20.7354 85.7646 72.0735 -49.6458 156.169 21.8192 PRESSAVG: 6519000 -19.667 8.33285 -29.3044 8.33284 20.1101 31.2393 -29.3044 31.2393 13.9333 GPRESSAVG: 6519000 -19.8453 7.98218 -28.5679 8.51747 19.9963 31.4204 -29.6175 31.4683 14.1778 TIMING: 6519000 CPU: 17145.7, 0.00262334/step Wall: 17145.7, 0.00262334/step, 2.53663 hours remaining, 210.359375 MB of memory in use. ENERGY: 6519000 653.9444 1890.7042 1873.1491 116.8637 -213046.5081 18324.3977 0.0000 0.0000 34593.1183 -155594.3308 299.4753 -190187.4491 -155494.2191 299.5288 -18.3035 12.5106 562437.3721 4.7921 4.7763 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6520000 WRITING COORDINATES TO RESTART FILE AT STEP 6520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6520000 62.0038 37.4037 34.3928 37.4031 177.974 -18.8335 34.3912 -18.8325 51.8664 GPRESSURE: 6520000 74.1302 59.2213 35.3795 9.91749 165.981 21.4486 -9.04275 -22.8825 137.356 PRESSAVG: 6520000 14.2384 -3.1674 17.07 -3.16741 -0.739541 -5.53205 17.07 -5.5321 -8.16814 GPRESSAVG: 6520000 14.3119 -2.83246 17.1083 -3.18155 -0.7917 -5.78616 16.7946 -5.71026 -8.2986 TIMING: 6520000 CPU: 17148.4, 0.00269617/step Wall: 17148.4, 0.00269617/step, 2.6063 hours remaining, 210.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6520000 627.9843 1881.5633 1827.6146 108.0901 -212790.5358 18302.8365 0.0000 0.0000 34767.4202 -155275.0267 300.9842 -190042.4469 -155172.5336 300.3613 97.2814 125.8225 563720.6014 1.7769 1.7405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6520000 WRITING VELOCITIES TO RESTART FILE AT STEP 6520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17152.5 LDB: ============== END OF LOAD BALANCING =============== 17152.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17152.5 LDB: ============= START OF LOAD BALANCING ============== 17152.8 LDB: Largest compute 5797 load 0.024892 is 20.7% of average load 0.120393 LDB: Average compute 0.001347 is 1.1% of average load 0.120393 LDB: TIME 17152.8 LOAD: AVG 0.120393 MAX 0.172284 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.539 MB LDB: TIME 17152.8 LOAD: AVG 0.120393 MAX 0.172284 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.691 MB LDB: TIME 17152.8 LOAD: AVG 0.120393 MAX 0.172284 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.691 MB LDB: ============== END OF LOAD BALANCING =============== 17152.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17152.8 PRESSURE: 6521000 14.3767 -178.851 39.8988 -178.852 -14.6229 -42.4205 39.8984 -42.4193 10.3721 GPRESSURE: 6521000 19.0378 -196.97 28.8478 -152.215 17.4992 -52.4816 -25.5436 -75.2215 81.4985 PRESSAVG: 6521000 22.658 7.10536 -6.53767 7.10535 -6.52797 -4.64897 -6.53767 -4.64903 2.3081 GPRESSAVG: 6521000 22.7118 7.31177 -6.90262 6.57994 -6.63593 -4.47834 -6.33176 -4.497 2.2649 TIMING: 6521000 CPU: 17151, 0.00262926/step Wall: 17151, 0.00262926/step, 2.54089 hours remaining, 212.406250 MB of memory in use. ENERGY: 6521000 657.2274 1885.5331 1825.2846 120.0967 -212812.5123 18300.0305 0.0000 0.0000 34621.2258 -155403.1142 299.7186 -190024.3400 -155299.7431 300.3458 3.3753 39.3452 562339.9265 6.1460 6.1136 PRESSURE: 6522000 249.485 19.3808 -108.745 19.3796 71.1948 -45.6176 -108.745 -45.6189 -58.3088 GPRESSURE: 6522000 244.84 53.226 -67.851 -28.3321 148.943 -18.4889 -133.312 -51.1445 -29.726 PRESSAVG: 6522000 12.4353 -9.04467 3.75376 -9.04464 19.8801 11.6268 3.7538 11.6267 -14.7819 GPRESSAVG: 6522000 12.3613 -8.88884 4.21033 -8.90406 20.1007 11.9162 3.90475 11.8344 -14.9359 TIMING: 6522000 CPU: 17153.6, 0.00261527/step Wall: 17153.6, 0.00261527/step, 2.52664 hours remaining, 212.605469 MB of memory in use. ENERGY: 6522000 619.7197 1818.9948 1821.1180 108.8385 -212770.9881 18323.9888 0.0000 0.0000 34557.1351 -155521.1932 299.1638 -190078.3283 -155425.1461 299.8159 87.4570 121.3525 563323.5486 5.8445 5.8420 PRESSURE: 6523000 48.9282 11.0891 99.4424 11.0889 -48.7634 -79.6863 99.4422 -79.6868 58.5142 GPRESSURE: 6523000 60.6807 -55.3996 119.442 40.7294 -9.11913 -8.59015 150.631 -166.722 101.605 PRESSAVG: 6523000 -27.0159 19.2975 -27.0943 19.2975 8.1608 -17.7998 -27.0943 -17.7998 13.0079 GPRESSAVG: 6523000 -26.955 18.9219 -27.6224 19.4872 8.1658 -17.3383 -26.8975 -17.7625 12.9195 TIMING: 6523000 CPU: 17156.3, 0.00262068/step Wall: 17156.3, 0.00262068/step, 2.53114 hours remaining, 212.605469 MB of memory in use. ENERGY: 6523000 647.2038 1851.4330 1876.1506 105.9573 -212897.8037 18056.5229 0.0000 0.0000 34474.5079 -155886.0280 298.4485 -190360.5359 -155791.9691 299.2653 19.5597 51.0555 562954.1189 -1.9491 -1.9566 PRESSURE: 6524000 17.2654 -120.736 122.833 -120.737 64.0326 -58.7955 122.832 -58.7962 -22.1296 GPRESSURE: 6524000 56.8225 -76.7898 174.889 -141.388 74.3518 -117.162 9.45671 -24.7109 25.7264 PRESSAVG: 6524000 -34.756 -2.49401 -7.69532 -2.494 20.8243 6.15884 -7.69531 6.15883 17.6333 GPRESSAVG: 6524000 -34.8813 -2.07547 -7.83637 -2.87026 20.7358 5.49389 -8.32462 6.48317 17.706 TIMING: 6524000 CPU: 17158.9, 0.0026159/step Wall: 17158.9, 0.0026159/step, 2.5258 hours remaining, 212.605469 MB of memory in use. ENERGY: 6524000 645.6840 1860.2156 1855.4776 102.0307 -212921.2515 18115.8086 0.0000 0.0000 34392.9573 -155949.0777 297.7425 -190342.0350 -155853.1641 298.8813 19.7228 52.3003 563470.8465 1.2339 1.1868 LDB: ============= START OF LOAD BALANCING ============== 17163 LDB: ============== END OF LOAD BALANCING =============== 17163 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17163 LDB: ============= START OF LOAD BALANCING ============== 17163.3 LDB: Largest compute 5797 load 0.025773 is 21.4% of average load 0.120329 LDB: Average compute 0.001349 is 1.1% of average load 0.120329 LDB: TIME 17163.3 LOAD: AVG 0.120329 MAX 0.175131 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.68 MB LDB: TIME 17163.3 LOAD: AVG 0.120329 MAX 0.175131 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: TIME 17163.3 LOAD: AVG 0.120329 MAX 0.175131 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17163.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17163.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6525000 WRITING COORDINATES TO RESTART FILE AT STEP 6525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6525000 -95.7505 52.8822 -178.372 52.8805 -467.206 51.5651 -178.371 51.5649 -42.4352 GPRESSURE: 6525000 -86.7877 28.3127 -220.214 55.03 -413.848 55.4763 -133.004 68.8987 -9.81826 PRESSAVG: 6525000 25.8832 4.26029 6.84634 4.2603 -47.1553 13.5473 6.84631 13.5473 26.865 GPRESSAVG: 6525000 25.7719 4.04857 7.00571 4.78128 -46.9512 13.6762 7.45193 12.9057 26.8683 TIMING: 6525000 CPU: 17161.6, 0.00269204/step Wall: 17161.6, 0.00269204/step, 2.59856 hours remaining, 212.554688 MB of memory in use. ENERGY: 6525000 648.6293 1893.0387 1854.6982 106.2165 -213240.7148 18117.1982 0.0000 0.0000 34470.7955 -156150.1383 298.4163 -190620.9339 -156058.6304 298.6179 -201.7972 -170.1513 562515.6531 1.8643 1.8963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6525000 PRESSURE: 6526000 279.081 103.016 -171.306 103.016 -157.852 -77.6743 -171.305 -77.6733 -89.455 GPRESSURE: 6526000 329.543 69.4355 -186.718 70.8864 -132.824 -6.33394 -85.9064 -76.9934 -55.0389 PRESSAVG: 6526000 10.1893 -26.4051 -21.3809 -26.4051 -21.6359 27.8554 -21.3809 27.8554 8.15157 GPRESSAVG: 6526000 10.0125 -26.4976 -21.5591 -25.992 -21.6583 28.065 -21.5822 28.0815 8.3933 TIMING: 6526000 CPU: 17164.2, 0.00262541/step Wall: 17164.2, 0.00262541/step, 2.53353 hours remaining, 212.554688 MB of memory in use. ENERGY: 6526000 613.9857 1863.7665 1842.9921 110.4517 -213374.8969 18455.6952 0.0000 0.0000 34181.7073 -156306.2984 295.9137 -190488.0057 -156209.0039 297.9895 10.5912 47.2266 562298.1780 -1.0983 -1.0842 PRESSURE: 6527000 -256.13 -35.6898 -55.104 -35.6898 -87.8083 -47.7085 -55.1036 -47.7087 -3.60236 GPRESSURE: 6527000 -223.548 -49.3358 -4.00244 -15.9603 -48.9346 -11.9075 -78.9774 -59.9175 30.7787 PRESSAVG: 6527000 16.7958 29.1731 -2.99923 29.1731 -13.4727 -1.10554 -2.9992 -1.10553 -13.089 GPRESSAVG: 6527000 16.9041 29.5233 -2.45362 28.8269 -13.4503 -1.10718 -3.2891 -0.875872 -13.1329 TIMING: 6527000 CPU: 17166.8, 0.00261364/step Wall: 17166.8, 0.00261364/step, 2.52143 hours remaining, 212.554688 MB of memory in use. ENERGY: 6527000 638.3356 1840.9836 1845.0580 129.6568 -213478.1854 18234.7944 0.0000 0.0000 34566.9289 -156222.4280 299.2486 -190789.3569 -156127.3448 298.0806 -115.8470 -80.5681 561205.8990 -3.2553 -3.2263 PRESSURE: 6528000 -208.517 76.991 -0.178478 76.9906 -49.7424 -114.005 -0.179339 -114.004 177.665 GPRESSURE: 6528000 -146.413 74.065 -25.2504 55.2065 -26.9279 -74.9958 -13.3112 -143.064 172.127 PRESSAVG: 6528000 -7.33862 -6.39885 -7.36198 -6.39882 11.7842 8.75471 -7.36199 8.75471 -10.0664 GPRESSAVG: 6528000 -7.20731 -6.32147 -7.2834 -6.48795 11.205 9.0215 -7.41063 8.35977 -10.1791 TIMING: 6528000 CPU: 17169.4, 0.00261355/step Wall: 17169.4, 0.00261355/step, 2.52063 hours remaining, 212.554688 MB of memory in use. ENERGY: 6528000 655.1929 1888.2481 1874.3221 115.7579 -213141.9918 18201.2665 0.0000 0.0000 34442.7298 -155964.4745 298.1734 -190407.2043 -155867.8484 298.3296 -26.8646 -0.4048 562131.1878 -1.8736 -2.0605 LDB: ============= START OF LOAD BALANCING ============== 17173.6 LDB: ============== END OF LOAD BALANCING =============== 17173.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17173.6 LDB: ============= START OF LOAD BALANCING ============== 17173.8 LDB: Largest compute 5797 load 0.027589 is 22.9% of average load 0.120358 LDB: Average compute 0.001353 is 1.1% of average load 0.120358 LDB: TIME 17173.8 LOAD: AVG 0.120358 MAX 0.172369 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.445 MB LDB: TIME 17173.8 LOAD: AVG 0.120358 MAX 0.172369 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: TIME 17173.8 LOAD: AVG 0.120358 MAX 0.172369 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17173.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17173.8 PRESSURE: 6529000 -28.9631 46.6622 -173.386 46.664 -95.2734 -167.418 -173.385 -167.42 -142.682 GPRESSURE: 6529000 2.79593 62.9801 -92.7874 30.0464 -87.257 -96.9353 -211.946 -220.368 -84.2367 PRESSAVG: 6529000 -25.995 -3.27383 -5.07401 -3.27386 -9.71803 -38.1475 -5.07402 -38.1474 35.8421 GPRESSAVG: 6529000 -25.926 -3.33673 -5.18874 -3.33198 -9.86442 -38.3594 -4.99483 -38.062 36.0308 TIMING: 6529000 CPU: 17172.1, 0.00263724/step Wall: 17172.1, 0.00263724/step, 2.54274 hours remaining, 210.558594 MB of memory in use. ENERGY: 6529000 652.0912 1910.5700 1877.5378 103.9313 -212634.0580 18100.2316 0.0000 0.0000 34324.4183 -155665.2778 297.1491 -189989.6960 -155567.1922 299.1032 -88.9729 -56.2326 563584.1319 0.0430 0.0801 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6530000 WRITING COORDINATES TO RESTART FILE AT STEP 6530000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6530000 72.9767 -14.9696 31.0525 -14.9704 -93.4629 -17.6068 31.052 -17.6068 -36.6332 GPRESSURE: 6530000 92.0261 -34.4425 33.3314 -2.66001 -2.52501 4.35544 48.3522 -44.165 -38.9021 PRESSAVG: 6530000 5.48513 -9.04713 27.7505 -9.04718 2.12455 -10.2807 27.7505 -10.2807 3.38865 GPRESSAVG: 6530000 5.5869 -8.77313 27.6653 -8.99305 2.49778 -9.72921 28.0032 -10.3869 2.84933 TIMING: 6530000 CPU: 17174.7, 0.00264118/step Wall: 17174.7, 0.00264118/step, 2.5458 hours remaining, 210.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6530000 645.9459 1948.8775 1837.1302 109.2395 -213460.0268 18267.5301 0.0000 0.0000 34674.3352 -155976.9684 300.1784 -190651.3036 -155886.3107 299.1216 -19.0398 16.8663 561229.5072 3.6661 3.6447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6530000 WRITING VELOCITIES TO RESTART FILE AT STEP 6530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6531000 79.5291 -7.99387 24.577 -7.99162 16.0076 -3.03062 24.5774 -3.03063 -102.839 GPRESSURE: 6531000 80.434 -18.6717 -53.6329 -87.4857 57.1107 -77.8433 -10.8918 77.3945 -53.8262 PRESSAVG: 6531000 -1.55119 3.27396 -2.33814 3.27398 -5.5722 -48.3723 -2.33818 -48.3723 0.233124 GPRESSAVG: 6531000 -1.52049 2.95246 -2.15352 3.24223 -5.85067 -49.1486 -2.51289 -48.1293 0.467924 TIMING: 6531000 CPU: 17177.3, 0.00263636/step Wall: 17177.3, 0.00263636/step, 2.54043 hours remaining, 210.558594 MB of memory in use. ENERGY: 6531000 619.6308 1861.7215 1854.1596 112.1884 -213371.4918 18253.8585 0.0000 0.0000 34212.0775 -156457.8556 296.1766 -190669.9331 -156369.6510 297.8282 -2.4343 27.9062 561652.7052 -2.2968 -2.3011 PRESSURE: 6532000 22.7924 15.8632 51.6008 15.8631 -136.555 114.108 51.6012 114.107 -100.436 GPRESSURE: 6532000 10.8377 21.7718 86.3151 -21.9656 -89.1336 36.403 6.43576 224.759 -48.3007 PRESSAVG: 6532000 15.8175 12.4383 10.8844 12.4383 -24.8954 -7.01839 10.8845 -7.01843 15.8913 GPRESSAVG: 6532000 15.5068 12.1572 10.4382 12.1666 -24.6552 -6.8944 10.8605 -7.11393 15.7293 TIMING: 6532000 CPU: 17180, 0.00262211/step Wall: 17180, 0.00262211/step, 2.52597 hours remaining, 210.558594 MB of memory in use. ENERGY: 6532000 628.9205 1932.2961 1868.6883 114.7155 -213309.7618 18100.6544 0.0000 0.0000 34488.5598 -156175.9271 298.5701 -190664.4869 -156083.5398 297.6497 -71.3996 -42.1989 560126.4966 2.2712 2.1936 LDB: ============= START OF LOAD BALANCING ============== 17184.1 LDB: ============== END OF LOAD BALANCING =============== 17184.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17184.1 LDB: ============= START OF LOAD BALANCING ============== 17184.4 LDB: Largest compute 5797 load 0.024491 is 20.3% of average load 0.120428 LDB: Average compute 0.001354 is 1.1% of average load 0.120428 LDB: TIME 17184.4 LOAD: AVG 0.120428 MAX 0.171955 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211 MB LDB: TIME 17184.4 LOAD: AVG 0.120428 MAX 0.171955 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: TIME 17184.4 LOAD: AVG 0.120428 MAX 0.171955 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: ============== END OF LOAD BALANCING =============== 17184.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17184.4 PRESSURE: 6533000 136.791 34.7656 -53.7586 34.7656 -77.2952 -145.289 -53.7581 -145.29 63.9824 GPRESSURE: 6533000 172.805 -0.092709 12.7325 140.265 -57.2328 -115.196 -23.7494 -110.112 127.51 PRESSAVG: 6533000 -26.5311 37.2254 -9.96363 37.2254 18.6857 1.55701 -9.96366 1.55702 5.03288 GPRESSAVG: 6533000 -26.2482 37.5761 -9.30466 37.0313 18.5892 1.48287 -9.90203 1.85777 4.85741 TIMING: 6533000 CPU: 17182.6, 0.00262874/step Wall: 17182.6, 0.00262874/step, 2.53163 hours remaining, 211.457031 MB of memory in use. ENERGY: 6533000 618.8924 1885.4662 1846.9623 101.3777 -213225.4646 18199.8114 0.0000 0.0000 34566.1471 -156006.8075 299.2418 -190572.9546 -155911.5874 297.8615 41.1595 81.0272 560629.4721 -0.9375 -0.9339 PRESSURE: 6534000 -117.183 -24.1687 -28.4028 -24.1684 4.74767 81.1408 -28.4026 81.1414 -92.1732 GPRESSURE: 6534000 -127.385 -119.424 -15.2079 -62.5802 16.1917 9.12047 -95.299 121.242 -8.18001 PRESSAVG: 6534000 -21.5286 -30.1459 -51.6714 -30.1459 14.826 -14.695 -51.6713 -14.695 25.7029 GPRESSAVG: 6534000 -21.726 -30.2266 -52.6225 -30.0215 14.8768 -14.0537 -51.5694 -15.0948 25.8044 TIMING: 6534000 CPU: 17185.2, 0.00260998/step Wall: 17185.2, 0.00260998/step, 2.51283 hours remaining, 211.660156 MB of memory in use. ENERGY: 6534000 617.9860 1843.2580 1864.2744 109.5734 -212927.6472 18000.2949 0.0000 0.0000 34386.6239 -156105.6365 297.6876 -190492.2605 -156011.3172 298.3278 -68.2029 -39.7911 560492.4223 6.3334 6.3184 PRESSURE: 6535000 118.883 47.3973 61.9621 47.3977 185.179 35.9153 61.9616 35.9163 229.174 GPRESSURE: 6535000 84.7498 130.622 84.7597 22.2954 248.84 46.6652 72.3866 123.353 291.604 PRESSAVG: 6535000 -13.6857 -15.424 -3.47693 -15.424 65.4699 -0.18963 -3.47696 -0.189641 -20.8273 GPRESSAVG: 6535000 -13.6446 -15.3188 -3.33907 -15.4912 65.3294 -0.508329 -3.72065 -0.275479 -20.7139 TIMING: 6535000 CPU: 17187.8, 0.0026184/step Wall: 17187.8, 0.0026184/step, 2.52021 hours remaining, 211.660156 MB of memory in use. ENERGY: 6535000 598.5054 1892.1329 1853.3059 112.4879 -213435.2896 18439.3897 0.0000 0.0000 34643.9119 -155895.5560 299.9150 -190539.4679 -155804.2607 298.7375 177.7450 208.3977 560878.2892 10.3189 10.3236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6535000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6535000 WRITING COORDINATES TO RESTART FILE AT STEP 6535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6536000 3.70684 122.326 124.463 122.327 -72.5941 256.126 124.462 256.124 129.993 GPRESSURE: 6536000 15.0963 114.362 213.549 99.125 0.719087 242.355 40.3148 240.161 145.213 PRESSAVG: 6536000 -0.618218 19.159 4.9835 19.159 -12.0017 0.147027 4.98348 0.147026 22.3927 GPRESSAVG: 6536000 -0.588189 18.8756 5.13036 19.3717 -11.9418 -0.374049 4.99988 0.157074 22.2026 TIMING: 6536000 CPU: 17190.5, 0.00266931/step Wall: 17190.5, 0.00266931/step, 2.56847 hours remaining, 211.660156 MB of memory in use. ENERGY: 6536000 611.7705 1915.9123 1827.2364 110.8774 -212848.3595 17973.6302 0.0000 0.0000 34712.6007 -155696.3319 300.5097 -190408.9326 -155598.4899 299.2200 20.3687 53.6762 561311.3614 3.2576 3.2242 LDB: ============= START OF LOAD BALANCING ============== 17194.6 LDB: ============== END OF LOAD BALANCING =============== 17194.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17194.6 LDB: ============= START OF LOAD BALANCING ============== 17194.9 LDB: Largest compute 5797 load 0.024814 is 20.6% of average load 0.120327 LDB: Average compute 0.001354 is 1.1% of average load 0.120327 LDB: TIME 17194.9 LOAD: AVG 0.120327 MAX 0.173511 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 17194.9 LOAD: AVG 0.120327 MAX 0.173511 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: TIME 17194.9 LOAD: AVG 0.120327 MAX 0.173511 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17194.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17194.9 PRESSURE: 6537000 109.931 -67.474 32.1082 -67.4737 292.649 108.912 32.1069 108.913 332.296 GPRESSURE: 6537000 197.701 -111.467 65.27 65.8209 315.121 180.478 -84.9922 47.1081 329.381 PRESSAVG: 6537000 -25.2472 -18.2496 14.3885 -18.2496 17.5913 -0.799918 14.3885 -0.799921 29.4103 GPRESSAVG: 6537000 -25.2217 -18.3587 13.5338 -18.3222 17.6016 -0.372197 14.4744 -0.966328 29.4 TIMING: 6537000 CPU: 17193.1, 0.00262298/step Wall: 17193.1, 0.00262298/step, 2.52316 hours remaining, 211.015625 MB of memory in use. ENERGY: 6537000 635.2287 1916.4416 1837.7201 100.6663 -213525.0723 18565.6847 0.0000 0.0000 34471.1737 -155998.1573 298.4196 -190469.3310 -155903.4019 298.6629 244.9590 280.7346 559793.6101 7.2515 7.2600 PRESSURE: 6538000 -87.631 87.9567 -79.8769 87.9568 171.359 -80.1315 -79.8772 -80.132 176.65 GPRESSURE: 6538000 -82.9088 75.3756 26.4739 84.2118 221.154 -123.132 -66.5508 -62.622 214.116 PRESSAVG: 6538000 -5.71464 10.931 -11.4506 10.931 6.42006 4.03914 -11.4506 4.03911 -15.3035 GPRESSAVG: 6538000 -5.61875 10.7646 -10.4116 11.2685 6.4396 3.92179 -11.8144 4.58394 -15.3085 TIMING: 6538000 CPU: 17195.7, 0.0026173/step Wall: 17195.7, 0.0026173/step, 2.51697 hours remaining, 211.015625 MB of memory in use. ENERGY: 6538000 632.0164 1850.7091 1825.8073 108.5780 -212922.2200 18222.8937 0.0000 0.0000 34706.2537 -155575.9618 300.4547 -190282.2155 -155481.4414 299.4834 86.7927 117.4538 561415.0781 -4.8660 -4.8292 PRESSURE: 6539000 178.865 -136.423 96.369 -136.424 44.1047 -329.118 96.3691 -329.116 255.395 GPRESSURE: 6539000 183.03 -71.0695 78.2732 -145.001 80.9902 -272.707 131.498 -291.833 318.98 PRESSAVG: 6539000 -2.13337 55.5272 4.93147 55.5272 -7.35419 -12.3107 4.93145 -12.3106 12.5392 GPRESSAVG: 6539000 -2.0291 55.8059 4.50914 55.5266 -7.19613 -11.9704 4.97763 -12.2648 12.325 TIMING: 6539000 CPU: 17198.3, 0.00261211/step Wall: 17198.3, 0.00261211/step, 2.51125 hours remaining, 211.015625 MB of memory in use. ENERGY: 6539000 622.1076 1827.3087 1854.3577 102.9687 -213012.2661 18419.4629 0.0000 0.0000 34671.4660 -155514.5945 300.1535 -190186.0605 -155415.0088 299.3396 159.4549 194.3336 562345.9361 1.0172 1.0333 PRESSURE: 6540000 78.7556 25.8716 33.5767 25.8708 11.8038 -25.9425 33.5765 -25.9422 -124.052 GPRESSURE: 6540000 109.169 -14.5208 -39.7861 -2.59785 80.1627 -65.708 104.344 8.93543 -108.968 PRESSAVG: 6540000 -0.0837334 9.61897 -15.1365 9.61898 -2.4793 -16.1425 -15.1366 -16.1425 12.5066 GPRESSAVG: 6540000 -0.284362 9.45736 -14.8928 8.85264 -2.26311 -15.8896 -15.4159 -16.231 12.5636 TIMING: 6540000 CPU: 17200.9, 0.00261072/step Wall: 17200.9, 0.00261072/step, 2.50919 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6540000 638.5199 1832.9397 1858.2207 99.0024 -212896.2181 18252.7738 0.0000 0.0000 34680.0197 -155534.7419 300.2276 -190214.7616 -155435.1282 299.8167 -11.1643 26.7880 563446.7910 3.3145 3.3387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6540000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6540000 WRITING COORDINATES TO RESTART FILE AT STEP 6540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17205.2 LDB: ============== END OF LOAD BALANCING =============== 17205.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17205.2 LDB: ============= START OF LOAD BALANCING ============== 17205.4 LDB: Largest compute 5797 load 0.024062 is 20.0% of average load 0.120398 LDB: Average compute 0.001352 is 1.1% of average load 0.120398 LDB: TIME 17205.4 LOAD: AVG 0.120398 MAX 0.173716 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.844 MB LDB: TIME 17205.4 LOAD: AVG 0.120398 MAX 0.173716 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.922 MB LDB: TIME 17205.4 LOAD: AVG 0.120398 MAX 0.173716 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17205.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17205.4 PRESSURE: 6541000 -146.435 175.265 64.5164 175.266 -272.904 92.7837 64.5158 92.7844 -269.741 GPRESSURE: 6541000 -145.73 212.774 59.5733 91.3744 -261.496 22.8405 -1.99501 31.2937 -191.364 PRESSAVG: 6541000 10.1408 7.67995 9.34225 7.67993 23.5903 5.13162 9.34224 5.13162 -24.3142 GPRESSAVG: 6541000 9.91308 7.64921 8.9975 8.05985 23.5574 4.89013 9.80579 4.74816 -23.8539 TIMING: 6541000 CPU: 17203.6, 0.00269177/step Wall: 17203.6, 0.00269177/step, 2.58634 hours remaining, 211.527344 MB of memory in use. ENERGY: 6541000 655.3200 1909.8439 1864.9581 107.1422 -212488.8972 17835.4770 0.0000 0.0000 34757.1309 -155359.0251 300.8952 -190116.1560 -155268.3528 299.5624 -229.6933 -199.5301 564933.9646 3.1390 3.2055 PRESSURE: 6542000 -180.768 -29.2475 -46.8644 -29.2471 7.14427 23.6157 -46.8636 23.6154 89.0977 GPRESSURE: 6542000 -162.961 34.6421 -99.4468 -47.1074 17.9043 16.6122 6.46712 -21.8981 172.871 PRESSAVG: 6542000 18.3955 -6.0892 -1.4369 -6.08918 -57.4243 -15.1075 -1.43689 -15.1075 40.4392 GPRESSAVG: 6542000 18.4942 -6.38259 -1.70202 -5.86079 -57.3817 -15.2022 -1.78454 -14.7545 40.1938 TIMING: 6542000 CPU: 17206.3, 0.00261805/step Wall: 17206.3, 0.00261805/step, 2.51478 hours remaining, 211.527344 MB of memory in use. ENERGY: 6542000 624.0007 1883.5610 1888.3992 112.2259 -212907.3566 18193.7542 0.0000 0.0000 34725.6734 -155479.7423 300.6228 -190205.4157 -155382.3210 300.2402 -28.1752 9.2715 563048.1687 0.4701 0.4354 PRESSURE: 6543000 -256.152 -28.9708 -187.691 -28.9712 249.03 86.5841 -187.691 86.5833 122.714 GPRESSURE: 6543000 -225.808 25.7187 -191.139 -29.4761 301.543 -9.08989 -191.772 78.8788 145.74 PRESSAVG: 6543000 2.59312 5.64253 1.07067 5.64256 -4.06812 -14.3493 1.07063 -14.3493 11.8288 GPRESSAVG: 6543000 2.66144 5.73136 1.715 5.24551 -4.15863 -13.9859 0.878192 -14.9311 11.8192 TIMING: 6543000 CPU: 17208.9, 0.00261527/step Wall: 17208.9, 0.00261527/step, 2.51138 hours remaining, 211.527344 MB of memory in use. ENERGY: 6543000 658.7927 1883.1940 1828.8700 108.4446 -212841.9682 18274.1030 0.0000 0.0000 34583.4067 -155505.1571 299.3912 -190088.5638 -155414.6705 300.2122 38.5308 73.8250 562327.8168 3.4513 3.4407 PRESSURE: 6544000 90.7151 -20.7555 -22.7609 -20.756 157.534 80.4365 -22.7612 80.4364 146.427 GPRESSURE: 6544000 134.475 -33.3888 -83.5229 -5.98679 201.047 109.024 -54.9744 115.939 156.502 PRESSAVG: 6544000 -18.3746 0.49379 -6.86835 0.493768 -14.5923 13.6586 -6.86836 13.6586 22.5731 GPRESSAVG: 6544000 -18.2367 0.601777 -6.97799 0.485164 -14.8611 13.7195 -7.01411 14.3064 22.5924 TIMING: 6544000 CPU: 17211.5, 0.00261227/step Wall: 17211.5, 0.00261227/step, 2.50778 hours remaining, 211.527344 MB of memory in use. ENERGY: 6544000 631.6364 1841.1116 1851.3617 102.3664 -212852.0574 18221.9303 0.0000 0.0000 34594.5627 -155609.0883 299.4878 -190203.6511 -155519.5667 299.8612 131.5587 164.0082 560447.0648 -3.4646 -3.5018 LDB: ============= START OF LOAD BALANCING ============== 17215.6 LDB: ============== END OF LOAD BALANCING =============== 17215.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17215.6 LDB: ============= START OF LOAD BALANCING ============== 17215.9 LDB: Largest compute 5797 load 0.023850 is 19.8% of average load 0.120325 LDB: Average compute 0.001356 is 1.1% of average load 0.120325 LDB: TIME 17215.9 LOAD: AVG 0.120325 MAX 0.172995 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 17215.9 LOAD: AVG 0.120325 MAX 0.172995 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 17215.9 LOAD: AVG 0.120325 MAX 0.172995 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 17215.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17215.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6545000 WRITING COORDINATES TO RESTART FILE AT STEP 6545000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6545000 -22.2003 43.203 22.2801 43.2038 8.83445 -20.8748 22.2813 -20.8733 186.038 GPRESSURE: 6545000 27.356 -24.9475 -52.2913 65.2147 58.0613 -89.5384 94.858 -11.6223 186.073 PRESSAVG: 6545000 -15.3317 6.25127 -3.81711 6.25124 10.9154 6.93115 -3.81711 6.93115 -10.3801 GPRESSAVG: 6545000 -15.4496 5.89985 -4.18096 6.53987 10.8458 6.45901 -3.3498 6.63774 -10.2429 TIMING: 6545000 CPU: 17214.1, 0.00263169/step Wall: 17214.1, 0.00263169/step, 2.52569 hours remaining, 210.757812 MB of memory in use. ENERGY: 6545000 632.5078 1949.9716 1830.1057 106.3787 -212906.8304 18334.8194 0.0000 0.0000 34399.1433 -155653.9038 297.7960 -190053.0472 -155566.2924 299.6026 57.5573 90.4966 563749.0656 -4.9321 -4.9489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6545000 WRITING VELOCITIES TO RESTART FILE AT STEP 6545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6546000 -31.782 14.2219 31.4731 14.2225 -19.4016 28.5336 31.4718 28.5324 104.715 GPRESSURE: 6546000 76.1406 35.2633 26.942 35.237 -18.2238 52.0453 62.3182 51.7555 95.0956 PRESSAVG: 6546000 -4.32233 2.55472 45.2515 2.55474 2.57937 -6.44873 45.2515 -6.44873 8.68807 GPRESSAVG: 6546000 -4.34406 2.7673 45.2823 2.58738 2.85881 -6.4744 45.0719 -6.1626 8.6425 TIMING: 6546000 CPU: 17216.7, 0.00260945/step Wall: 17216.7, 0.00260945/step, 2.50362 hours remaining, 210.757812 MB of memory in use. ENERGY: 6546000 646.0696 1915.6572 1834.3112 109.4402 -213127.2953 18259.4776 0.0000 0.0000 34727.1407 -155635.1990 300.6355 -190362.3396 -155540.4927 299.4342 17.8439 51.0041 564151.6059 2.3150 2.3858 PRESSURE: 6547000 -56.1787 -79.4801 11.0451 -79.4803 10.5977 83.533 11.0454 83.5324 -68.8701 GPRESSURE: 6547000 -41.5979 12.8428 39.8125 -182.082 47.2156 78.3776 -24.456 144.217 -18.7438 PRESSAVG: 6547000 22.0506 -4.34575 -13.9975 -4.34577 -10.0201 -21.7797 -13.9975 -21.7797 -6.37856 GPRESSAVG: 6547000 21.996 -4.30652 -13.9044 -4.38246 -10.0265 -21.587 -14.0295 -22.0672 -6.40025 TIMING: 6547000 CPU: 17219.3, 0.00260582/step Wall: 17219.3, 0.00260582/step, 2.49941 hours remaining, 210.757812 MB of memory in use. ENERGY: 6547000 607.1787 1899.9321 1822.1292 114.1136 -212704.4499 17877.1853 0.0000 0.0000 34640.0490 -155743.8620 299.8816 -190383.9111 -155651.9101 299.4282 -38.1504 -4.3753 561251.4328 1.8840 1.8564 PRESSURE: 6548000 -107.602 -98.1724 60.1602 -98.173 230.865 -30.7073 60.1602 -30.7075 102.232 GPRESSURE: 6548000 -94.948 -56.1326 83.3243 -118.455 196.346 -88.2305 73.3045 -24.934 228.416 PRESSAVG: 6548000 -22.7401 -15.6004 2.87305 -15.6003 11.1462 4.98089 2.87303 4.98082 4.48373 GPRESSAVG: 6548000 -22.8171 -15.42 2.97518 -15.7031 11.069 5.18294 3.30493 4.76771 4.37597 TIMING: 6548000 CPU: 17221.9, 0.00260816/step Wall: 17221.9, 0.00260816/step, 2.50094 hours remaining, 210.757812 MB of memory in use. ENERGY: 6548000 620.1784 1840.4069 1843.8223 102.3466 -212972.4080 18353.4241 0.0000 0.0000 34577.4063 -155634.8233 299.3393 -190212.2296 -155540.5576 299.0825 75.1650 109.9379 562254.3149 -2.3701 -2.4573 LDB: ============= START OF LOAD BALANCING ============== 17226.1 LDB: ============== END OF LOAD BALANCING =============== 17226.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17226.1 LDB: ============= START OF LOAD BALANCING ============== 17226.3 LDB: Largest compute 5797 load 0.025023 is 20.8% of average load 0.120392 LDB: Average compute 0.001361 is 1.1% of average load 0.120392 LDB: TIME 17226.3 LOAD: AVG 0.120392 MAX 0.174253 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 17226.3 LOAD: AVG 0.120392 MAX 0.174253 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: TIME 17226.3 LOAD: AVG 0.120392 MAX 0.174253 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: ============== END OF LOAD BALANCING =============== 17226.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17226.3 PRESSURE: 6549000 -6.0233 -65.1318 25.4243 -65.1324 -51.9343 -89.5599 25.4244 -89.5607 -182.995 GPRESSURE: 6549000 2.60709 -106.572 -10.268 -47.0563 8.22623 -26.707 -14.7045 -53.7586 -140.412 PRESSAVG: 6549000 12.7655 11.2605 20.5282 11.2605 -1.15842 -4.54011 20.5283 -4.54014 -18.1187 GPRESSAVG: 6549000 12.9558 11.0843 20.7431 11.7168 -1.51778 -4.45694 19.9258 -4.27474 -18.0338 TIMING: 6549000 CPU: 17224.6, 0.00261744/step Wall: 17224.6, 0.00261744/step, 2.50911 hours remaining, 210.816406 MB of memory in use. ENERGY: 6549000 645.0869 1885.2365 1864.9124 112.2690 -212810.6105 17949.2722 0.0000 0.0000 34819.0563 -155534.7771 301.4312 -190353.8334 -155435.9698 299.3010 -80.3176 -43.1931 561929.9617 -2.1705 -2.1986 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6550000 WRITING COORDINATES TO RESTART FILE AT STEP 6550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6550000 -79.163 -19.7699 -143.323 -19.771 -64.7104 4.3431 -143.323 4.34351 118.533 GPRESSURE: 6550000 -64.5386 112.939 -94.9415 -94.6686 -0.133986 38.8149 -90.8463 -1.36466 138.963 PRESSAVG: 6550000 5.2801 14.323 -15.4506 14.3229 -1.49255 -17.5672 -15.4506 -17.5673 3.21064 GPRESSAVG: 6550000 5.36147 14.4779 -15.5787 13.7493 -1.25466 -18.0851 -15.2175 -17.5252 2.83375 TIMING: 6550000 CPU: 17227.2, 0.00267161/step Wall: 17227.2, 0.00267161/step, 2.56029 hours remaining, 210.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6550000 657.2888 1890.1509 1849.8497 113.0516 -213023.9046 18191.6541 0.0000 0.0000 34506.5361 -155815.3734 298.7257 -190321.9095 -155720.0732 299.5065 -8.4467 24.7636 562868.9748 2.3327 2.3135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6550000 WRITING VELOCITIES TO RESTART FILE AT STEP 6550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6551000 18.4051 -63.0589 -149.913 -63.0601 78.6094 89.2282 -149.913 89.2291 142.619 GPRESSURE: 6551000 20.607 -65.1738 -101.691 -100.396 132.18 9.53437 -220.949 129.162 172.307 PRESSAVG: 6551000 18.0126 -32.6682 -8.72752 -32.6682 -13.7096 3.98866 -8.72753 3.98867 17.4546 GPRESSAVG: 6551000 17.3703 -32.7128 -8.5313 -32.5307 -13.6249 3.85857 -8.5547 4.02455 17.5814 TIMING: 6551000 CPU: 17229.8, 0.00260916/step Wall: 17229.8, 0.00260916/step, 2.49972 hours remaining, 210.816406 MB of memory in use. ENERGY: 6551000 609.6801 1899.2875 1857.2684 98.4532 -213018.0588 18488.1409 0.0000 0.0000 34273.9449 -155791.2840 296.7122 -190065.2289 -155695.8993 298.5582 79.8777 108.3646 564073.4657 7.2525 7.1090 PRESSURE: 6552000 -265.845 -33.047 -94.6291 -33.0468 -120.739 93.4292 -94.6304 93.429 117.152 GPRESSURE: 6552000 -205.786 -30.2153 -131.181 -10.2076 -95.0861 85.6285 -43.5465 140.259 137.005 PRESSAVG: 6552000 1.49886 -25.0387 -4.99998 -25.0387 -24.7738 -8.16706 -5 -8.16707 23.608 GPRESSAVG: 6552000 1.85931 -25.0075 -4.72539 -25.3051 -25.1779 -7.75192 -5.40645 -8.35627 23.6683 TIMING: 6552000 CPU: 17232.4, 0.00260349/step Wall: 17232.4, 0.00260349/step, 2.49356 hours remaining, 210.816406 MB of memory in use. ENERGY: 6552000 624.1102 1956.9978 1844.6309 114.1449 -212798.9861 18152.2854 0.0000 0.0000 34578.7893 -155528.0276 299.3512 -190106.8169 -155429.6226 299.2377 -89.8108 -54.6226 563565.5231 0.1110 0.1166 LDB: ============= START OF LOAD BALANCING ============== 17236.6 LDB: ============== END OF LOAD BALANCING =============== 17236.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17236.6 LDB: ============= START OF LOAD BALANCING ============== 17236.8 LDB: Largest compute 5797 load 0.024691 is 20.5% of average load 0.120371 LDB: Average compute 0.001366 is 1.1% of average load 0.120371 LDB: TIME 17236.8 LOAD: AVG 0.120371 MAX 0.175803 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 17236.8 LOAD: AVG 0.120371 MAX 0.175803 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 17236.8 LOAD: AVG 0.120371 MAX 0.175803 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 17236.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17236.9 PRESSURE: 6553000 -389.259 21.1865 -55.2254 21.1867 -317.629 16.6381 -55.2271 16.6384 -246.033 GPRESSURE: 6553000 -376.404 38.1152 -74.9154 -24.2003 -256.43 33.2433 -125.909 16.7522 -212.788 PRESSAVG: 6553000 6.12688 -22.3959 3.92794 -22.3959 14.8594 -15.5501 3.92791 -15.5501 -4.92039 GPRESSAVG: 6553000 5.85843 -22.2287 3.71206 -22.6165 14.8761 -15.8451 3.6738 -15.5949 -5.00855 TIMING: 6553000 CPU: 17235.1, 0.00261456/step Wall: 17235.1, 0.00261456/step, 2.50344 hours remaining, 212.296875 MB of memory in use. ENERGY: 6553000 639.9127 1870.6697 1837.6084 120.2835 -212100.2792 17701.6061 0.0000 0.0000 34325.1758 -155605.0230 297.1557 -189930.1987 -155513.8635 299.5409 -317.6405 -281.8742 563771.4061 5.3553 5.2420 PRESSURE: 6554000 -104.424 12.5903 -148.715 12.5895 -36.9742 -102.828 -148.715 -102.828 -213.022 GPRESSURE: 6554000 -72.8945 -22.7902 -190.034 66.8355 15.6014 -84.805 -89.0022 -143.394 -200.013 PRESSAVG: 6554000 -6.56248 24.1214 -43.0038 24.1215 25.9877 -2.81627 -43.0038 -2.8163 -11.0998 GPRESSAVG: 6554000 -6.46214 23.9635 -42.9568 24.0833 25.6534 -2.81195 -42.7321 -2.63194 -11.1604 TIMING: 6554000 CPU: 17237.7, 0.00260035/step Wall: 17237.7, 0.00260035/step, 2.48912 hours remaining, 212.367188 MB of memory in use. ENERGY: 6554000 632.2076 1872.4917 1834.9512 96.8391 -212796.2754 18026.3137 0.0000 0.0000 34466.8155 -155866.6567 298.3819 -190333.4722 -155771.1959 298.7982 -118.1401 -85.7687 563198.2903 2.7751 2.6769 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6555000 WRITING COORDINATES TO RESTART FILE AT STEP 6555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6555000 34.6623 -102.915 40.9775 -102.915 -262.332 -49.2645 40.9774 -49.2647 -155.963 GPRESSURE: 6555000 36.1558 -41.6725 4.73893 -188.075 -167.638 27.4069 -45.9836 -140.582 -153.019 PRESSAVG: 6555000 -11.5674 -26.8413 -7.1882 -26.8414 34.9028 11.5148 -7.18821 11.5148 4.65205 GPRESSAVG: 6555000 -11.6744 -26.5446 -7.33523 -26.8416 35.1501 11.7967 -7.05978 11.014 4.7569 TIMING: 6555000 CPU: 17240.3, 0.00263292/step Wall: 17240.3, 0.00263292/step, 2.51956 hours remaining, 212.492188 MB of memory in use. ENERGY: 6555000 631.1333 1836.4445 1860.6530 95.1414 -213098.4580 18053.7329 0.0000 0.0000 34485.0006 -156136.3523 298.5393 -190621.3529 -156036.8059 298.8661 -127.8774 -94.8338 560919.1273 9.3291 9.4109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6555000 WRITING VELOCITIES TO RESTART FILE AT STEP 6555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6556000 -42.1686 75.8542 92.4833 75.8549 107.168 -170.751 92.4833 -170.753 -160.306 GPRESSURE: 6556000 30.2564 75.1064 -28.7211 64.0107 122.886 -112.697 104.943 -215.06 -141.859 PRESSAVG: 6556000 0.929671 -19.9711 -31.7653 -19.9711 17.5625 0.706544 -31.7653 0.706541 -22.4093 GPRESSAVG: 6556000 0.893787 -19.9163 -31.6402 -19.8879 17.6339 0.587176 -31.8808 0.704059 -22.4163 TIMING: 6556000 CPU: 17242.9, 0.00261533/step Wall: 17242.9, 0.00261533/step, 2.502 hours remaining, 212.492188 MB of memory in use. ENERGY: 6556000 625.3685 1787.5986 1834.3360 96.5162 -213108.7721 18148.2442 0.0000 0.0000 34668.0634 -155948.6453 300.1241 -190616.7087 -155854.6236 298.1261 -31.7688 3.7614 562299.7933 -1.3057 -1.2962 LDB: ============= START OF LOAD BALANCING ============== 17247 LDB: ============== END OF LOAD BALANCING =============== 17247 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17247 LDB: ============= START OF LOAD BALANCING ============== 17247.3 LDB: Largest compute 5797 load 0.025499 is 21.2% of average load 0.120366 LDB: Average compute 0.001365 is 1.1% of average load 0.120366 LDB: TIME 17247.3 LOAD: AVG 0.120366 MAX 0.173589 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 17247.3 LOAD: AVG 0.120366 MAX 0.173589 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: TIME 17247.3 LOAD: AVG 0.120366 MAX 0.173589 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: ============== END OF LOAD BALANCING =============== 17247.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17247.3 PRESSURE: 6557000 84.946 -51.8806 -3.29874 -51.8808 -60.4197 102.061 -3.2995 102.063 -227.332 GPRESSURE: 6557000 58.6015 -8.9698 23.4435 -114.006 41.6771 102.465 -6.37706 91.5317 -217.038 PRESSAVG: 6557000 -0.302959 -19.7406 -18.9563 -19.7406 33.7073 6.22443 -18.9563 6.22446 -25.9278 GPRESSAVG: 6557000 -0.241016 -19.7126 -19.2923 -19.7228 33.6633 6.02747 -18.6187 6.31835 -25.843 TIMING: 6557000 CPU: 17245.5, 0.00261878/step Wall: 17245.5, 0.00261878/step, 2.50457 hours remaining, 214.414062 MB of memory in use. ENERGY: 6557000 621.9298 1860.1837 1840.0737 121.0696 -213137.7774 18219.9306 0.0000 0.0000 34466.4660 -156008.1240 298.3788 -190474.5900 -155913.8269 298.5208 -67.6018 -38.9198 562572.6244 2.4922 2.5264 PRESSURE: 6558000 39.1162 75.9922 -83.3651 75.9924 -46.8367 -99.6724 -83.3651 -99.6707 91.3712 GPRESSURE: 6558000 115.347 76.0244 -120.426 126.435 -20.2901 -137.972 -79.81 -113.161 95.6556 PRESSAVG: 6558000 -8.33415 7.34513 -44.4097 7.34516 31.8704 -8.10991 -44.4097 -8.10993 -8.6092 GPRESSAVG: 6558000 -8.02725 7.5894 -44.1661 7.21742 31.5807 -8.27214 -44.6854 -8.46825 -8.48166 TIMING: 6558000 CPU: 17248.1, 0.00260952/step Wall: 17248.1, 0.00260952/step, 2.49499 hours remaining, 214.617188 MB of memory in use. ENERGY: 6558000 664.9244 1855.1919 1856.4208 97.1798 -213266.8061 18255.1558 0.0000 0.0000 34546.8115 -155991.1219 299.0744 -190537.9334 -155894.7572 298.6796 27.8836 63.5709 561796.7372 4.9757 5.0239 PRESSURE: 6559000 -67.74 114.456 -165.224 114.456 -105.504 -104.18 -165.225 -104.18 230.151 GPRESSURE: 6559000 -44.0997 70.8884 -99.9862 98.5573 -44.1263 -84.2557 -149.956 -90.4878 256.946 PRESSAVG: 6559000 25.61 34.5357 -0.13256 34.5357 -28.8117 -23.9782 -0.132595 -23.9782 3.80162 GPRESSAVG: 6559000 25.1816 33.8388 -0.0445052 34.6127 -28.5014 -24.001 -0.112682 -23.2304 3.85432 TIMING: 6559000 CPU: 17250.7, 0.00260809/step Wall: 17250.7, 0.00260809/step, 2.4929 hours remaining, 214.617188 MB of memory in use. ENERGY: 6559000 633.3817 1862.5860 1847.2672 114.2714 -212891.4815 18160.8022 0.0000 0.0000 34377.6848 -155895.4882 297.6103 -190273.1730 -155796.6219 298.6374 18.9690 56.2400 562757.9984 0.2000 0.1782 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6560000 WRITING COORDINATES TO RESTART FILE AT STEP 6560000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6560000 -69.8325 84.788 -11.2353 84.7885 -175.556 200.144 -11.2362 200.143 -18.9462 GPRESSURE: 6560000 -30.1776 35.4044 -21.9132 62.904 -141.694 185.038 -17.7651 147.03 7.83367 PRESSAVG: 6560000 -14.9345 24.2041 7.34058 24.2042 39.734 -12.3603 7.34061 -12.3603 -11.0407 GPRESSAVG: 6560000 -14.832 24.3771 7.36647 24.0404 39.5107 -12.1557 7.17723 -12.8904 -11.1195 TIMING: 6560000 CPU: 17253.4, 0.0026165/step Wall: 17253.4, 0.0026165/step, 2.50021 hours remaining, 214.742188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6560000 650.8143 1934.7804 1862.3739 109.0683 -213298.8184 18222.2630 0.0000 0.0000 34642.8465 -155876.6721 299.9058 -190519.5186 -155792.7677 298.8868 -88.1115 -54.6795 561742.9865 4.5862 4.5197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6560000 WRITING VELOCITIES TO RESTART FILE AT STEP 6560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17257.5 LDB: ============== END OF LOAD BALANCING =============== 17257.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17257.5 LDB: ============= START OF LOAD BALANCING ============== 17257.8 LDB: Largest compute 5797 load 0.025114 is 20.9% of average load 0.120356 LDB: Average compute 0.001362 is 1.1% of average load 0.120356 LDB: TIME 17257.8 LOAD: AVG 0.120356 MAX 0.173813 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.086 MB LDB: TIME 17257.8 LOAD: AVG 0.120356 MAX 0.173813 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: TIME 17257.8 LOAD: AVG 0.120356 MAX 0.173813 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17257.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17257.8 PRESSURE: 6561000 -333.185 -25.1033 218.676 -25.1028 84.0956 -30.9087 218.677 -30.9066 -164.097 GPRESSURE: 6561000 -303.137 -52.5814 191.077 -13.8136 96.6585 -13.3371 248.193 -55.8666 -107.911 PRESSAVG: 6561000 -19.6913 24.4056 38.5662 24.4056 35.4049 25.4728 38.5663 25.4728 -16.4873 GPRESSAVG: 6561000 -19.7256 24.2051 38.5378 24.4513 35.1302 25.8594 38.5762 25.3613 -16.3282 TIMING: 6561000 CPU: 17256, 0.00261891/step Wall: 17256, 0.00261891/step, 2.50179 hours remaining, 211.781250 MB of memory in use. ENERGY: 6561000 642.9364 1892.3468 1858.1422 112.6172 -212666.1489 18021.7674 0.0000 0.0000 34547.0651 -155591.2737 299.0766 -190138.3388 -155502.9852 299.2720 -137.7290 -104.7967 563195.5381 -0.2579 -0.3079 PRESSURE: 6562000 -31.0567 -88.6846 -21.6443 -88.6845 -41.3755 -42.6378 -21.6445 -42.6353 -151.145 GPRESSURE: 6562000 -5.88733 -184.169 -112.701 -73.0675 -22.9922 86.3639 -7.64513 -174.264 -107.092 PRESSAVG: 6562000 -7.75277 -13.0826 1.85232 -13.0826 5.22203 -21.98 1.85234 -21.9801 18.7556 GPRESSAVG: 6562000 -8.0788 -13.002 2.30654 -12.9476 5.24 -21.8823 1.77577 -22.1275 18.9099 TIMING: 6562000 CPU: 17258.6, 0.00260162/step Wall: 17258.6, 0.00260162/step, 2.48455 hours remaining, 211.781250 MB of memory in use. ENERGY: 6562000 635.8849 1845.6424 1813.7738 101.2878 -212845.1158 17969.3185 0.0000 0.0000 34441.1627 -156038.0457 298.1598 -190479.2084 -155951.4341 298.8063 -74.5257 -45.3238 561510.1188 5.4083 5.3570 PRESSURE: 6563000 74.8448 3.0431 18.6214 3.04317 -273.071 10.2974 18.6212 10.2975 -78.2643 GPRESSURE: 6563000 110.215 74.9383 95.226 44.9597 -231.559 2.20723 -36.3825 -33.6214 -64.3753 PRESSAVG: 6563000 14.9556 -12.234 17.7723 -12.2341 -42.5649 1.53356 17.7723 1.53353 12.4786 GPRESSAVG: 6563000 15.2259 -11.9522 17.2075 -12.7542 -42.9608 0.9168 17.6355 1.93039 12.3548 TIMING: 6563000 CPU: 17261.2, 0.00260606/step Wall: 17261.2, 0.00260606/step, 2.48806 hours remaining, 211.781250 MB of memory in use. ENERGY: 6563000 664.9832 1844.1152 1817.9165 104.3676 -212886.1064 18215.3558 0.0000 0.0000 34553.7252 -155685.6429 299.1343 -190239.3681 -155585.3560 298.6555 -92.1637 -61.9065 563251.8175 -5.0436 -5.1267 PRESSURE: 6564000 209.524 19.4625 -41.8759 19.4635 10.1336 -52.4924 -41.8758 -52.493 -61.1645 GPRESSURE: 6564000 254.641 84.5494 -49.7454 11.0367 3.05457 -21.2166 -88.3901 -56.2565 -0.932608 PRESSAVG: 6564000 6.72567 -11.9315 -7.256 -11.9315 20.1917 -31.8454 -7.25598 -31.8454 -38.2786 GPRESSAVG: 6564000 6.63406 -12.1315 -6.89716 -11.3194 20.4377 -31.0567 -6.88919 -32.3479 -38.2481 TIMING: 6564000 CPU: 17263.8, 0.00260303/step Wall: 17263.8, 0.00260303/step, 2.48445 hours remaining, 211.781250 MB of memory in use. ENERGY: 6564000 655.5696 1848.1074 1855.7135 120.6118 -212608.9006 18158.1642 0.0000 0.0000 34420.6192 -155550.1149 297.9819 -189970.7342 -155453.1956 299.3441 52.8311 85.5877 562822.0039 -3.7871 -3.7255 LDB: ============= START OF LOAD BALANCING ============== 17267.9 LDB: ============== END OF LOAD BALANCING =============== 17267.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17267.9 LDB: ============= START OF LOAD BALANCING ============== 17268.2 LDB: Largest compute 5797 load 0.023242 is 19.3% of average load 0.120389 LDB: Average compute 0.001357 is 1.1% of average load 0.120389 LDB: TIME 17268.2 LOAD: AVG 0.120389 MAX 0.174317 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 17268.2 LOAD: AVG 0.120389 MAX 0.174317 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 17268.2 LOAD: AVG 0.120389 MAX 0.174317 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 17268.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17268.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6565000 WRITING COORDINATES TO RESTART FILE AT STEP 6565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6565000 -29.4578 148.896 -119.95 148.895 60.2212 -8.17823 -119.951 -8.1784 -63.9172 GPRESSURE: 6565000 71.3505 241.661 -156.208 94.759 73.5622 -31.355 -100.257 19.6342 -87.2878 PRESSAVG: 6565000 17.979 15.415 -23.019 15.415 -29.7371 -3.47816 -23.019 -3.47813 1.01669 GPRESSAVG: 6565000 18.182 15.1603 -22.8565 15.5214 -29.6026 -4.07976 -23.112 -3.28306 0.889001 TIMING: 6565000 CPU: 17266.5, 0.00268893/step Wall: 17266.5, 0.00268893/step, 2.56569 hours remaining, 210.042969 MB of memory in use. ENERGY: 6565000 654.5306 1905.9558 1821.6105 99.6047 -212874.6461 18183.4292 0.0000 0.0000 34631.4099 -155578.1054 299.8068 -190209.5153 -155481.0426 300.5220 -11.0513 19.2083 561312.4092 -3.5805 -3.5106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6565000 PRESSURE: 6566000 161.189 63.4938 3.11067 63.4937 51.0179 129.913 3.11072 129.913 136.034 GPRESSURE: 6566000 250.319 15.7035 74.3178 82.3706 41.4526 36.983 13.466 82.7189 153.638 PRESSAVG: 6566000 19.9667 -9.65305 -25.7654 -9.65305 -69.5276 10.445 -25.7654 10.445 45.9341 GPRESSAVG: 6566000 19.6939 -9.28237 -25.9319 -9.68965 -69.4912 10.2309 -25.6238 10.4866 45.9647 TIMING: 6566000 CPU: 17269.1, 0.0026139/step Wall: 17269.1, 0.0026139/step, 2.49337 hours remaining, 210.042969 MB of memory in use. ENERGY: 6566000 649.4476 1852.2841 1853.1231 105.6854 -213496.2914 18555.1789 0.0000 0.0000 34764.5252 -155716.0471 300.9592 -190480.5722 -155620.0532 299.4788 116.0803 148.4700 562794.4317 -1.2089 -1.2775 PRESSURE: 6567000 85.2693 46.8868 20.7076 46.8867 134.967 121.693 20.7079 121.692 65.3986 GPRESSURE: 6567000 115.641 -45.8542 -139.147 152.577 186.077 132.034 91.9823 182.88 93.2115 PRESSAVG: 6567000 -13.5822 29.0966 -1.20872 29.0966 19.7234 7.66839 -1.20873 7.66841 -4.80497 GPRESSAVG: 6567000 -13.5925 28.4857 -0.965906 29.2984 19.5804 7.55343 -1.76555 7.84119 -4.55479 TIMING: 6567000 CPU: 17271.7, 0.00260277/step Wall: 17271.7, 0.00260277/step, 2.48203 hours remaining, 210.042969 MB of memory in use. ENERGY: 6567000 649.2373 1879.9317 1855.3865 106.0378 -213139.7547 18509.0107 0.0000 0.0000 34418.0031 -155722.1475 297.9593 -190140.1507 -155632.5064 299.3246 95.2116 131.6431 563218.2289 0.4454 0.4777 PRESSURE: 6568000 -28.6062 62.7513 -168.343 62.7509 -39.9741 26.1567 -168.342 26.1577 -315.36 GPRESSURE: 6568000 4.91798 21.2129 -200.906 156.544 -2.25681 34.7301 -135.341 43.0528 -283.632 PRESSAVG: 6568000 -1.82425 38.8009 -11.9849 38.8009 17.2179 -9.86855 -11.9849 -9.86856 -1.32514 GPRESSAVG: 6568000 -1.77763 38.7659 -11.8271 38.3403 17.0674 -9.55939 -11.8422 -10.0115 -1.53448 TIMING: 6568000 CPU: 17274.3, 0.00261105/step Wall: 17274.3, 0.00261105/step, 2.4892 hours remaining, 210.042969 MB of memory in use. ENERGY: 6568000 647.7469 1889.5972 1839.1189 103.1629 -212764.4154 17862.8489 0.0000 0.0000 34645.8745 -155776.0662 299.9320 -190421.9407 -155683.2370 299.1743 -127.9800 -93.6569 560894.8937 4.6895 4.5851 LDB: ============= START OF LOAD BALANCING ============== 17278.4 LDB: ============== END OF LOAD BALANCING =============== 17278.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17278.4 LDB: ============= START OF LOAD BALANCING ============== 17278.7 LDB: Largest compute 5797 load 0.025758 is 21.4% of average load 0.120333 LDB: Average compute 0.001355 is 1.1% of average load 0.120333 LDB: TIME 17278.7 LOAD: AVG 0.120333 MAX 0.17755 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.352 MB LDB: TIME 17278.7 LOAD: AVG 0.120333 MAX 0.17755 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: TIME 17278.7 LOAD: AVG 0.120333 MAX 0.17755 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: ============== END OF LOAD BALANCING =============== 17278.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17278.7 PRESSURE: 6569000 -187.185 70.6574 144.816 70.6553 -11.0168 -27.2176 144.816 -27.216 -27.1775 GPRESSURE: 6569000 -140.156 86.0741 179.165 4.96792 47.5359 47.6181 80.6436 5.13861 -25.8308 PRESSAVG: 6569000 -17.6716 4.93803 -2.21881 4.938 2.88309 -8.76275 -2.2188 -8.76274 34.9354 GPRESSAVG: 6569000 -17.7853 5.14367 -2.60549 5.25179 3.09636 -8.55573 -1.76272 -9.00046 35.0576 TIMING: 6569000 CPU: 17276.9, 0.00263198/step Wall: 17276.9, 0.00263198/step, 2.50842 hours remaining, 212.093750 MB of memory in use. ENERGY: 6569000 623.9604 1903.8583 1850.1836 117.8834 -213039.1693 18200.1191 0.0000 0.0000 34559.4597 -155783.7046 299.1839 -190343.1643 -155692.1527 298.7806 -75.1266 -39.4835 562247.1421 6.7156 6.7896 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6570000 WRITING COORDINATES TO RESTART FILE AT STEP 6570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6570000 -75.1639 168.164 4.01145 168.163 -144.461 322.118 4.01207 322.117 -174.116 GPRESSURE: 6570000 -79.0608 134.267 -52.1039 192.849 -108.501 286.36 29.1606 274.895 -107.19 PRESSAVG: 6570000 13.0117 22.9543 11.1935 22.9543 -21.7061 12.7286 11.1935 12.7286 28.9414 GPRESSAVG: 6570000 12.9419 22.8005 11.3349 22.3573 -21.9103 12.9127 11.2939 12.4668 29.0556 TIMING: 6570000 CPU: 17279.6, 0.00265238/step Wall: 17279.6, 0.00265238/step, 2.52713 hours remaining, 212.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6570000 617.1987 1812.9096 1830.5238 107.4013 -212826.5255 18038.5559 0.0000 0.0000 34373.1050 -156046.8312 297.5706 -190419.9363 -155949.6833 298.3946 -131.2472 -98.2503 563820.2328 6.7490 6.6957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6570000 PRESSURE: 6571000 50.3745 -48.9547 74.2331 -48.9549 -25.5179 -22.3692 74.2336 -22.3674 -113.954 GPRESSURE: 6571000 19.958 -97.4983 64.8302 -67.495 22.4968 24.6729 79.6342 -51.0451 -47.0461 PRESSAVG: 6571000 10.6022 19.1378 -24.237 19.1378 -20.8734 17.307 -24.2371 17.307 27.1996 GPRESSAVG: 6571000 10.8342 19.0607 -23.9974 19.7464 -21.0189 17.2881 -24.5546 17.4427 27.0846 TIMING: 6571000 CPU: 17282.2, 0.00262159/step Wall: 17282.2, 0.00262159/step, 2.49706 hours remaining, 212.093750 MB of memory in use. ENERGY: 6571000 639.6981 1867.1095 1840.5673 103.6212 -212966.1753 18283.4075 0.0000 0.0000 34683.3945 -155548.3772 300.2568 -190231.7716 -155453.7741 298.3816 -29.6993 -1.5304 564165.7467 5.6428 5.6333 PRESSURE: 6572000 -38.8438 20.2437 52.6432 20.2425 152.833 -140.601 52.6451 -140.603 52.3558 GPRESSURE: 6572000 37.0773 89.1642 125.975 1.06882 156.076 -147.933 20.6151 -67.5029 68.8501 PRESSAVG: 6572000 -3.51527 -19.0737 8.95298 -19.0737 6.6174 12.1351 8.95301 12.1351 -8.07202 GPRESSAVG: 6572000 -3.48857 -18.4814 8.50336 -19.5979 6.73932 12.0297 8.90088 12.3831 -8.15103 TIMING: 6572000 CPU: 17284.8, 0.0026157/step Wall: 17284.8, 0.0026157/step, 2.49072 hours remaining, 212.093750 MB of memory in use. ENERGY: 6572000 637.5204 1893.9466 1852.9666 111.5589 -212566.2338 18248.7842 0.0000 0.0000 34660.7376 -155160.7196 300.0607 -189821.4572 -155061.5796 299.9824 55.4482 87.3345 563457.0988 -1.6566 -1.6334 LDB: ============= START OF LOAD BALANCING ============== 17289 LDB: ============== END OF LOAD BALANCING =============== 17289 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17289 LDB: ============= START OF LOAD BALANCING ============== 17289.2 LDB: Largest compute 5797 load 0.024221 is 20.1% of average load 0.120334 LDB: Average compute 0.001352 is 1.1% of average load 0.120334 LDB: TIME 17289.2 LOAD: AVG 0.120334 MAX 0.173258 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.793 MB LDB: TIME 17289.2 LOAD: AVG 0.120334 MAX 0.173258 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.996 MB LDB: TIME 17289.2 LOAD: AVG 0.120334 MAX 0.173258 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17289.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17289.2 PRESSURE: 6573000 -207.313 -132.503 52.9309 -132.504 -144.655 56.4629 52.9319 56.4633 -115.425 GPRESSURE: 6573000 -180.479 -94.9541 -14.2248 -114.491 -74.1842 52.3913 61.927 29.2393 -120.119 PRESSAVG: 6573000 -14.0744 -9.96605 0.582302 -9.96607 -1.59183 -11.0234 0.58231 -11.0233 -0.570826 GPRESSAVG: 6573000 -14.2488 -10.1058 1.13009 -9.85264 -1.60494 -10.9691 0.647793 -11.1165 -0.536974 TIMING: 6573000 CPU: 17287.4, 0.00262487/step Wall: 17287.4, 0.00262487/step, 2.49873 hours remaining, 211.511719 MB of memory in use. ENERGY: 6573000 645.9226 1903.3316 1800.9868 110.0520 -212699.0271 17947.2363 0.0000 0.0000 34724.8827 -155566.6152 300.6160 -190291.4979 -155468.1910 300.3402 -155.7977 -124.9273 562769.0797 -5.4124 -5.4636 PRESSURE: 6574000 -293.918 -216.536 38.7464 -216.537 -369.253 95.5638 38.7453 95.5655 -476.555 GPRESSURE: 6574000 -270.167 -133.985 -79.4022 -149.825 -287.943 92.7476 167.614 72.8523 -479.311 PRESSAVG: 6574000 -19.8151 -10.2372 -13.6289 -10.2372 17.346 6.21764 -13.6289 6.21757 -8.11085 GPRESSAVG: 6574000 -19.7151 -10.1991 -13.8076 -10.2729 17.3963 5.97154 -13.0371 6.00916 -8.03405 TIMING: 6574000 CPU: 17290.1, 0.00261474/step Wall: 17290.1, 0.00261474/step, 2.48836 hours remaining, 211.511719 MB of memory in use. ENERGY: 6574000 638.4880 1920.5698 1818.0725 99.6857 -212644.5724 17819.1938 0.0000 0.0000 34560.3470 -155788.2154 299.1916 -190348.5625 -155700.0052 299.2684 -379.9085 -345.8072 563242.0823 -3.5267 -3.4510 PRESSURE: 6575000 -331.261 41.3177 33.4519 41.3172 104.05 101.012 33.4527 101.013 17.043 GPRESSURE: 6575000 -277.362 1.98855 103.962 61.099 165.323 197.585 6.07184 125.714 12.0327 PRESSAVG: 6575000 -9.72051 -10.5069 26.1518 -10.5069 14.4071 13.9498 26.1518 13.9498 14.2935 GPRESSAVG: 6575000 -9.62641 -11.0511 25.9059 -10.5048 14.3207 14.4169 25.7595 14.4802 14.1942 TIMING: 6575000 CPU: 17292.7, 0.00261002/step Wall: 17292.7, 0.00261002/step, 2.48314 hours remaining, 211.511719 MB of memory in use. ENERGY: 6575000 661.3338 1812.3446 1835.4212 93.4922 -212763.6272 18259.2958 0.0000 0.0000 34613.6047 -155488.1349 299.6526 -190101.7396 -155398.7078 299.7099 -70.0563 -33.3355 562594.4968 6.3267 6.2961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6575000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6575000 WRITING COORDINATES TO RESTART FILE AT STEP 6575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6576000 -104.983 -25.3743 245.289 -25.3742 91.7875 -145.081 245.289 -145.079 -275.38 GPRESSURE: 6576000 -41.1131 19.1221 269.829 -52.528 89.0718 -149.623 141.123 -56.4792 -231.814 PRESSAVG: 6576000 3.2547 22.5909 16.0663 22.5908 16.8419 18.4145 16.0662 18.4145 -37.3737 GPRESSAVG: 6576000 3.04271 22.8756 16.6814 22.6769 16.9648 18.1874 15.7194 18.1283 -37.3987 TIMING: 6576000 CPU: 17295.3, 0.00262683/step Wall: 17295.3, 0.00262683/step, 2.49841 hours remaining, 211.511719 MB of memory in use. ENERGY: 6576000 650.3036 1933.1333 1850.3548 102.6438 -212554.3061 18164.2206 0.0000 0.0000 34631.7773 -155221.8727 299.8100 -189853.6500 -155126.2303 300.1172 -96.1915 -61.2851 563703.7835 -5.7590 -5.7971 LDB: ============= START OF LOAD BALANCING ============== 17299.4 LDB: ============== END OF LOAD BALANCING =============== 17299.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17299.4 LDB: ============= START OF LOAD BALANCING ============== 17299.7 LDB: Largest compute 5797 load 0.023464 is 19.5% of average load 0.120412 LDB: Average compute 0.001347 is 1.1% of average load 0.120412 LDB: TIME 17299.7 LOAD: AVG 0.120412 MAX 0.175404 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.82 MB LDB: TIME 17299.7 LOAD: AVG 0.120412 MAX 0.175404 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.848 MB LDB: TIME 17299.7 LOAD: AVG 0.120412 MAX 0.175404 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.848 MB LDB: ============== END OF LOAD BALANCING =============== 17299.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17299.7 PRESSURE: 6577000 157.927 67.7938 50.9779 67.7943 -63.5598 -44.9841 50.9772 -44.9843 -362.369 GPRESSURE: 6577000 128.243 73.9518 36.7641 50.3578 -45.9607 -59.5319 157.578 -12.8864 -251.369 PRESSAVG: 6577000 -22.7299 17.363 8.9226 17.3629 37.4013 -22.6256 8.92258 -22.6256 -4.80909 GPRESSAVG: 6577000 -22.7004 17.6807 7.98955 17.3459 37.1705 -22.3558 9.4147 -22.5191 -4.68771 TIMING: 6577000 CPU: 17297.9, 0.00262609/step Wall: 17297.9, 0.00262609/step, 2.49697 hours remaining, 210.468750 MB of memory in use. ENERGY: 6577000 664.2137 1898.5382 1847.6232 102.4211 -212829.0459 18209.6919 0.0000 0.0000 34691.0465 -155415.5112 300.3231 -190106.5577 -155328.1236 300.4065 -89.3339 -56.3621 564137.5306 3.2874 3.2608 PRESSURE: 6578000 -62.6669 -24.8071 161.445 -24.8066 -60.6392 -198.578 161.444 -198.577 -218.503 GPRESSURE: 6578000 -50.1434 64.8035 133.795 -53.8341 -22.0572 -130.893 140.276 -198.446 -181.574 PRESSAVG: 6578000 -5.45567 18.1411 -12.825 18.1411 35.7252 -44.0772 -12.825 -44.0772 -21.135 GPRESSAVG: 6578000 -5.45925 17.8494 -12.6658 18.5531 36.0583 -44.2045 -12.5804 -44.0976 -21.3849 TIMING: 6578000 CPU: 17300.5, 0.00260687/step Wall: 17300.5, 0.00260687/step, 2.47798 hours remaining, 210.468750 MB of memory in use. ENERGY: 6578000 608.9761 1885.6850 1826.3809 107.8071 -212253.6222 18055.7130 0.0000 0.0000 34489.8547 -155279.2055 298.5813 -189769.0602 -155182.8299 299.7847 -113.9365 -84.5914 564792.2100 3.0448 3.0714 PRESSURE: 6579000 107.87 -104.179 22.7568 -104.18 -85.0532 12.0863 22.7565 12.0856 -30.6378 GPRESSURE: 6579000 112.922 -65.0798 -31.534 -147.228 -53.8096 14.0488 -22.1749 18.216 23.3498 PRESSAVG: 6579000 -29.0609 -6.62458 -4.30728 -6.62462 15.7574 -15.0095 -4.30726 -15.0095 7.28902 GPRESSAVG: 6579000 -28.8859 -6.49163 -3.96883 -7.17039 15.2315 -15.3338 -4.37005 -15.1183 7.51682 TIMING: 6579000 CPU: 17303.1, 0.00260694/step Wall: 17303.1, 0.00260694/step, 2.47731 hours remaining, 210.468750 MB of memory in use. ENERGY: 6579000 620.7231 1912.2362 1837.4806 126.8299 -212916.0095 18067.6476 0.0000 0.0000 34696.2111 -155654.8809 300.3678 -190351.0921 -155557.1811 299.2909 -2.6068 27.4874 562004.9809 -2.0048 -2.0458 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6580000 WRITING COORDINATES TO RESTART FILE AT STEP 6580000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6580000 103.019 -33.9687 -116.036 -33.9689 -22.7253 -130.337 -116.035 -130.337 -233.222 GPRESSURE: 6580000 89.4401 -47.2167 9.69439 -4.61449 15.2248 -59.6583 -95.1416 -105.256 -159.772 PRESSAVG: 6580000 -37.6306 -23.5246 -27.9751 -23.5246 8.42481 -4.01213 -27.9751 -4.01208 44.5021 GPRESSAVG: 6580000 -37.5407 -23.7302 -27.6443 -23.4025 8.7173 -3.91152 -28.3222 -4.11742 44.1721 TIMING: 6580000 CPU: 17306.2, 0.00303715/step Wall: 17306.2, 0.00303715/step, 2.8853 hours remaining, 210.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6580000 602.0882 1874.0774 1831.3371 99.3737 -213093.5928 18237.7379 0.0000 0.0000 34493.3556 -155955.6229 298.6116 -190448.9785 -155855.9177 298.4347 -50.9761 -18.3690 563125.4277 5.0988 5.1162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6580000 WRITING VELOCITIES TO RESTART FILE AT STEP 6580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17310.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17310.3 LDB: =============== DONE WITH MIGRATION ================ 17310.3 LDB: ============= START OF LOAD BALANCING ============== 17310.6 LDB: Largest compute 5797 load 0.024088 is 20.0% of average load 0.120429 LDB: Average compute 0.001352 is 1.1% of average load 0.120429 LDB: TIME 17310.6 LOAD: AVG 0.120429 MAX 0.175182 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.684 MB LDB: TIME 17310.6 LOAD: AVG 0.120429 MAX 0.175182 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: TIME 17310.6 LOAD: AVG 0.120429 MAX 0.175182 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: ============== END OF LOAD BALANCING =============== 17310.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17310.6 PRESSURE: 6581000 -224.263 -72.0476 -48.6253 -72.0487 -100.404 85.2771 -48.6252 85.2775 -204.115 GPRESSURE: 6581000 -191.531 -69.058 -32.7382 -133.508 -66.7864 213.327 -92.5188 48.526 -176.671 PRESSAVG: 6581000 37.795 -7.91785 -11.4896 -7.91783 -6.40757 10.1953 -11.4896 10.1953 -14.323 GPRESSAVG: 6581000 37.7239 -7.718 -11.8716 -7.87801 -6.33876 9.97824 -11.095 10.496 -14.2757 TIMING: 6581000 CPU: 17308.8, 0.00262942/step Wall: 17308.8, 0.00262942/step, 2.49722 hours remaining, 212.070312 MB of memory in use. ENERGY: 6581000 638.2854 1889.7817 1847.0508 103.3734 -212909.6570 17945.5135 0.0000 0.0000 34705.4513 -155780.2009 300.4478 -190485.6521 -155680.0614 298.7442 -176.2607 -144.9963 562058.3335 5.6881 5.7032 PRESSURE: 6582000 121.323 -45.9632 -72.9513 -45.963 154.099 162.968 -72.9514 162.968 142.037 GPRESSURE: 6582000 150.712 -129.36 -131.336 -65.1913 200.047 139.081 -57.2159 113.502 160.343 PRESSAVG: 6582000 -14.3971 -14.5953 -21.0799 -14.5953 36.0781 24.5783 -21.0799 24.5783 -14.4513 GPRESSAVG: 6582000 -14.4978 -14.7461 -20.8219 -14.0674 36.1597 24.8861 -21.524 24.4158 -14.1816 TIMING: 6582000 CPU: 17311.4, 0.002615/step Wall: 17311.4, 0.002615/step, 2.48279 hours remaining, 212.070312 MB of memory in use. ENERGY: 6582000 622.0686 1900.1465 1813.0869 112.3575 -213256.3444 18278.5483 0.0000 0.0000 34316.8454 -156213.2912 297.0836 -190530.1366 -156115.6591 298.4955 139.1530 170.3672 560746.3288 2.4099 2.4934 PRESSURE: 6583000 -50.4934 28.1799 -117.957 28.1797 26.9154 -18.8512 -117.957 -18.8511 229.692 GPRESSURE: 6583000 38.295 92.0423 -119.827 15.4631 67.1005 46.2306 21.3258 -36.3995 207.159 PRESSAVG: 6583000 46.2181 4.54269 -1.01997 4.54266 -12.1943 10.0144 -1.01996 10.0143 -33.1366 GPRESSAVG: 6583000 46.2303 5.13428 -1.06001 3.80839 -12.1703 9.81369 -0.646247 10.4369 -33.4728 TIMING: 6583000 CPU: 17314, 0.00261597/step Wall: 17314, 0.00261597/step, 2.48299 hours remaining, 212.070312 MB of memory in use. ENERGY: 6583000 635.2052 1894.9275 1814.0678 101.0726 -213075.3535 18229.3257 0.0000 0.0000 34531.2922 -155869.4625 298.9400 -190400.7547 -155774.5623 298.4931 68.7045 104.1848 559808.6503 0.2958 0.1957 PRESSURE: 6584000 -105.898 -13.3114 11.7756 -13.3118 -120.837 115.832 11.7749 115.83 -188.72 GPRESSURE: 6584000 -54.1675 -35.0198 -88.0768 -58.7922 -148.58 160.511 52.1924 141.039 -104.453 PRESSAVG: 6584000 -9.34711 -7.23989 -26.9736 -7.23988 -10.1258 26.4228 -26.9736 26.4228 21.1218 GPRESSAVG: 6584000 -9.2448 -7.67091 -26.811 -6.78054 -10.2836 26.315 -26.8684 26.2519 21.0094 TIMING: 6584000 CPU: 17316.6, 0.00261155/step Wall: 17316.6, 0.00261155/step, 2.47807 hours remaining, 212.070312 MB of memory in use. ENERGY: 6584000 662.2396 1898.8830 1871.4789 104.0548 -212905.0262 17911.1942 0.0000 0.0000 34748.6589 -155708.5168 300.8218 -190457.1756 -155606.8072 299.3960 -138.4848 -102.4000 561725.0679 0.5496 0.4937 LDB: ============= START OF LOAD BALANCING ============== 17320.8 LDB: ============== END OF LOAD BALANCING =============== 17320.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17320.8 LDB: ============= START OF LOAD BALANCING ============== 17321.1 LDB: Largest compute 5797 load 0.025244 is 21.0% of average load 0.120329 LDB: Average compute 0.001355 is 1.1% of average load 0.120329 LDB: TIME 17321.1 LOAD: AVG 0.120329 MAX 0.172693 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.547 MB LDB: TIME 17321.1 LOAD: AVG 0.120329 MAX 0.172693 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.746 MB LDB: TIME 17321.1 LOAD: AVG 0.120329 MAX 0.172693 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17321.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17321.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6585000 WRITING COORDINATES TO RESTART FILE AT STEP 6585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6585000 -101.783 -238.169 -37.2118 -238.169 -316.766 12.2233 -37.2107 12.2227 -92.3138 GPRESSURE: 6585000 -51.1653 -162.242 -72.4719 -255.119 -291.782 33.3308 -43.8317 36.0209 -72.3646 PRESSAVG: 6585000 30.117 12.0994 -6.54598 12.0994 -32.078 9.76318 -6.54595 9.76316 16.5365 GPRESSAVG: 6585000 29.8926 12.0852 -6.426 11.8728 -32.1265 9.76035 -6.9875 10.0077 16.8642 TIMING: 6585000 CPU: 17319.3, 0.0026774/step Wall: 17319.3, 0.0026774/step, 2.53981 hours remaining, 212.425781 MB of memory in use. ENERGY: 6585000 674.2677 1823.0675 1848.8570 102.5154 -212595.3953 17939.7171 0.0000 0.0000 34818.9548 -155388.0158 301.4304 -190206.9706 -155295.9574 299.1839 -170.2876 -138.4374 561540.1367 4.8585 4.8768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6585000 PRESSURE: 6586000 15.8271 46.4395 61.7639 46.4393 -236.662 -11.0586 61.7639 -11.0584 195.046 GPRESSURE: 6586000 63.6524 146.247 69.947 -33.376 -171.279 -9.0337 36.5415 -51.0048 188.09 PRESSAVG: 6586000 27.7902 5.56334 -29.9395 5.56334 -50.5629 -11.6434 -29.9395 -11.6433 26.2674 GPRESSAVG: 6586000 27.8955 5.63038 -30.2265 5.73176 -50.6682 -11.4337 -29.7594 -11.7155 26.3481 TIMING: 6586000 CPU: 17321.9, 0.00261314/step Wall: 17321.9, 0.00261314/step, 2.47813 hours remaining, 212.425781 MB of memory in use. ENERGY: 6586000 611.2845 1877.7605 1808.3119 98.3119 -212349.1970 18085.9066 0.0000 0.0000 34510.5657 -155357.0559 298.7606 -189867.6216 -155261.2245 299.9871 -8.5962 26.8209 563269.0596 1.1649 1.1918 PRESSURE: 6587000 -112.584 49.2134 53.9087 49.2126 115.523 125.874 53.9093 125.874 115.802 GPRESSURE: 6587000 -83.8328 -24.3364 68.4665 21.5988 185.948 116.977 125.517 229.583 121.882 PRESSAVG: 6587000 -23.0106 4.70639 0.755144 4.70636 4.60972 2.41756 0.755174 2.41755 12.4542 GPRESSAVG: 6587000 -22.8514 4.40421 0.836635 4.85324 4.56484 1.93801 1.06665 2.50443 12.3859 TIMING: 6587000 CPU: 17324.6, 0.00262254/step Wall: 17324.6, 0.00262254/step, 2.48632 hours remaining, 212.425781 MB of memory in use. ENERGY: 6587000 627.4415 1909.3564 1827.1702 111.7100 -212555.3292 18079.2677 0.0000 0.0000 34603.8320 -155396.5513 299.5680 -190000.3834 -155304.2252 299.5640 39.5804 74.6657 563203.4572 -1.9822 -1.9669 PRESSURE: 6588000 -178.468 -8.22828 -112.19 -8.22825 -324.188 -5.48676 -112.19 -5.48663 86.8224 GPRESSURE: 6588000 -169.86 -47.2774 -129.262 6.4361 -262.016 46.0302 -91.4895 -144.523 119.869 PRESSAVG: 6588000 -17.1862 -2.69952 35.2326 -2.69954 16.1413 11.6482 35.2326 11.6482 16.6026 GPRESSAVG: 6588000 -17.0179 -2.69257 35.1642 -2.60662 16.0652 12.0629 34.945 11.4545 16.6531 TIMING: 6588000 CPU: 17327.2, 0.00261813/step Wall: 17327.2, 0.00261813/step, 2.4814 hours remaining, 212.425781 MB of memory in use. ENERGY: 6588000 615.2011 1854.2297 1849.6316 115.5936 -212130.8354 17603.9051 0.0000 0.0000 34658.8252 -155433.4492 300.0441 -190092.2744 -155326.7714 300.0930 -138.6113 -104.0026 562521.3947 5.1859 5.2335 LDB: ============= START OF LOAD BALANCING ============== 17331.3 LDB: ============== END OF LOAD BALANCING =============== 17331.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17331.3 LDB: ============= START OF LOAD BALANCING ============== 17331.6 LDB: Largest compute 5798 load 0.023070 is 19.2% of average load 0.120431 LDB: Average compute 0.001360 is 1.1% of average load 0.120431 LDB: TIME 17331.6 LOAD: AVG 0.120431 MAX 0.170219 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.523 MB LDB: TIME 17331.6 LOAD: AVG 0.120431 MAX 0.170219 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.727 MB LDB: TIME 17331.6 LOAD: AVG 0.120431 MAX 0.170219 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.727 MB LDB: ============== END OF LOAD BALANCING =============== 17331.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17331.6 PRESSURE: 6589000 12.8707 14.482 -2.81441 14.4813 -143.51 92.9369 -2.81514 92.9353 -113.024 GPRESSURE: 6589000 16.6309 35.7148 -59.1701 -8.0896 -105.351 185.122 46.5283 44.3362 -44.2362 PRESSAVG: 6589000 40.7841 -38.6162 9.95255 -38.6162 -31.909 5.53543 9.95261 5.53542 -20.5274 GPRESSAVG: 6589000 40.5461 -38.5935 10.0863 -38.8043 -31.606 5.31789 10.1335 5.31873 -20.5297 TIMING: 6589000 CPU: 17329.8, 0.00262774/step Wall: 17329.8, 0.00262774/step, 2.48978 hours remaining, 211.257812 MB of memory in use. ENERGY: 6589000 607.2677 1816.7202 1840.7898 91.4610 -212936.6860 18191.8563 0.0000 0.0000 34570.3210 -155818.2700 299.2779 -190388.5910 -155719.7763 299.3456 -81.2211 -44.3186 562481.9610 -3.8841 -3.8632 PRESSURE: 6590000 -417.973 189.991 72.8395 189.991 -498.013 -99.6336 72.8394 -99.6339 -43.4783 GPRESSURE: 6590000 -382.193 188.854 48.2125 246.884 -474.541 -137.144 66.7207 -54.3664 -2.95866 PRESSAVG: 6590000 46.8179 -5.15616 -5.24153 -5.15616 -15.9655 0.6331 -5.24154 0.633097 -15.1212 GPRESSAVG: 6590000 46.9182 -5.07101 -5.00338 -5.5811 -15.9216 0.512444 -5.38797 0.81847 -15.0441 TIMING: 6590000 CPU: 17332.4, 0.00261502/step Wall: 17332.4, 0.00261502/step, 2.47701 hours remaining, 211.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6590000 639.9265 1894.6929 1855.1721 109.8963 -212599.1527 17730.9820 0.0000 0.0000 34490.4138 -155878.0691 298.5862 -190368.4829 -155783.7788 298.8799 -319.8213 -286.5644 561875.1832 5.2437 5.3175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6590000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6590000 WRITING COORDINATES TO RESTART FILE AT STEP 6590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6591000 -324.063 80.1789 -171.609 80.1772 -344.836 -12.2691 -171.609 -12.2687 -91.429 GPRESSURE: 6591000 -284.398 115.359 -165.553 -51.4884 -329.519 -46.6497 -158.325 33.7829 -45.904 PRESSAVG: 6591000 -11.4869 -35.1759 -13.9189 -35.1759 -35.7207 23.3828 -13.9189 23.3828 26.8841 GPRESSAVG: 6591000 -11.7175 -34.81 -13.8882 -35.3163 -35.537 23.7966 -14.1937 23.1427 27.1434 TIMING: 6591000 CPU: 17335, 0.00262764/step Wall: 17335, 0.00262764/step, 2.48823 hours remaining, 211.398438 MB of memory in use. ENERGY: 6591000 658.8741 1891.9232 1848.0718 101.5737 -212908.3522 17795.2217 0.0000 0.0000 34785.1567 -155827.5310 301.1378 -190612.6877 -155726.6683 299.1779 -253.4427 -219.9404 563468.0444 -6.7745 -6.7037 PRESSURE: 6592000 -233.916 -222.03 65.6179 -222.031 36.1358 -40.103 65.6179 -40.1035 -7.70159 GPRESSURE: 6592000 -215.067 -232.534 9.85979 -164.74 73.8674 -85.5198 153.288 17.9909 43.492 PRESSAVG: 6592000 -29.2422 -8.00823 17.0117 -8.00824 23.1315 28.3183 17.0116 28.3183 22.3528 GPRESSAVG: 6592000 -29.0592 -8.1913 16.6741 -7.22609 23.0909 28.6839 17.2086 28.1256 22.0161 TIMING: 6592000 CPU: 17337.7, 0.00261313/step Wall: 17337.7, 0.00261313/step, 2.47376 hours remaining, 211.398438 MB of memory in use. ENERGY: 6592000 630.1720 1922.3774 1824.6120 94.0249 -213228.0626 18056.3958 0.0000 0.0000 34722.7307 -155977.7499 300.5973 -190700.4806 -155883.9783 299.2062 -68.4939 -32.5693 561679.6094 5.4140 5.3493 LDB: ============= START OF LOAD BALANCING ============== 17341.8 LDB: ============== END OF LOAD BALANCING =============== 17341.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17341.8 LDB: ============= START OF LOAD BALANCING ============== 17342.1 LDB: Largest compute 5797 load 0.024075 is 20.0% of average load 0.120388 LDB: Average compute 0.001348 is 1.1% of average load 0.120388 LDB: TIME 17342.1 LOAD: AVG 0.120388 MAX 0.175164 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 17342.1 LOAD: AVG 0.120388 MAX 0.175164 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 17342.1 LOAD: AVG 0.120388 MAX 0.175164 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: ============== END OF LOAD BALANCING =============== 17342.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17342.1 PRESSURE: 6593000 -352.774 -20.2722 -10.0634 -20.2715 113.405 -96.8712 -10.0642 -96.8709 25.8006 GPRESSURE: 6593000 -316.549 -86.1875 -31.6843 -63.1883 130.984 -114.993 -4.93632 -93.26 78.6165 PRESSAVG: 6593000 5.31505 -18.3571 30.0877 -18.3571 -21.0947 -16.8664 30.0877 -16.8664 32.5078 GPRESSAVG: 6593000 5.33914 -18.3757 30.0899 -18.5648 -21.1536 -16.9695 30.03 -17.1112 32.5056 TIMING: 6593000 CPU: 17340.3, 0.00262514/step Wall: 17340.3, 0.00262514/step, 2.48441 hours remaining, 212.300781 MB of memory in use. ENERGY: 6593000 679.3686 1876.3662 1835.0974 100.8378 -212749.8083 18083.8993 0.0000 0.0000 34760.1186 -155414.1203 300.9210 -190174.2389 -155317.9727 299.6831 -71.1894 -35.6495 562786.1286 5.5760 5.5637 PRESSURE: 6594000 -179.754 46.4122 79.4567 46.4124 -130.305 -49.4067 79.4574 -49.4069 50.1531 GPRESSURE: 6594000 -169.741 32.646 140.85 91.0751 -87.6973 -11.0616 89.4408 -16.6283 98.8938 PRESSAVG: 6594000 -40.5421 12.2987 3.72358 12.2987 16.9747 13.7868 3.72362 13.7869 27.2643 GPRESSAVG: 6594000 -40.6853 12.3012 3.9128 12.453 16.8748 13.6582 3.2631 13.983 27.3735 TIMING: 6594000 CPU: 17342.9, 0.00261191/step Wall: 17342.9, 0.00261191/step, 2.47115 hours remaining, 212.371094 MB of memory in use. ENERGY: 6594000 661.7841 1893.4374 1826.8551 99.7919 -212807.4210 18026.9163 0.0000 0.0000 34553.9903 -155744.6459 299.1365 -190298.6362 -155650.0594 299.7552 -86.6353 -52.8483 562610.9332 1.2323 1.1877 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6595000 WRITING COORDINATES TO RESTART FILE AT STEP 6595000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6595000 -83.1004 -17.7483 23.6364 -17.7477 115.121 -25.5807 23.6385 -25.5816 83.4943 GPRESSURE: 6595000 -41.0764 -18.3549 -20.0375 84.2332 179.241 -59.986 -29.4849 8.98848 76.2344 PRESSAVG: 6595000 48.8788 6.69399 8.97008 6.69398 -23.3335 -25.1092 8.97011 -25.1092 3.19117 GPRESSAVG: 6595000 48.8953 6.36122 9.33224 6.88333 -23.6741 -25.4961 8.9353 -24.3763 3.25954 TIMING: 6595000 CPU: 17345.6, 0.00266064/step Wall: 17345.6, 0.00266064/step, 2.51652 hours remaining, 212.371094 MB of memory in use. ENERGY: 6595000 642.2721 1964.9595 1822.8620 109.8686 -213092.9695 18209.0662 0.0000 0.0000 34455.8744 -155888.0668 298.2872 -190343.9412 -155793.5038 299.1244 38.5049 71.4665 561234.8202 9.5788 9.4936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6595000 WRITING VELOCITIES TO RESTART FILE AT STEP 6595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6596000 -33.6671 -49.2375 -23.3371 -49.2385 39.8732 2.14861 -23.3366 2.14938 46.7715 GPRESSURE: 6596000 -31.5315 -62.6784 -26.407 -20.4624 108.953 6.19808 -23.9069 23.7882 73.7301 PRESSAVG: 6596000 -56.3945 -20.587 -16.6802 -20.587 -1.98027 2.36781 -16.6802 2.36778 45.7532 GPRESSAVG: 6596000 -56.1204 -20.3393 -17.1119 -20.6019 -1.67357 2.11191 -16.7189 2.30312 45.4597 TIMING: 6596000 CPU: 17348.2, 0.00262096/step Wall: 17348.2, 0.00262096/step, 2.47827 hours remaining, 212.371094 MB of memory in use. ENERGY: 6596000 605.1460 1893.8983 1860.5872 105.9829 -212810.0194 18032.9804 0.0000 0.0000 34482.1452 -155829.2794 298.5146 -190311.4246 -155734.2560 299.1785 17.6592 50.3840 562127.2022 -4.2072 -4.1114 LDB: ============= START OF LOAD BALANCING ============== 17352.3 LDB: ============== END OF LOAD BALANCING =============== 17352.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17352.3 LDB: ============= START OF LOAD BALANCING ============== 17352.6 LDB: Largest compute 5797 load 0.025026 is 20.8% of average load 0.120401 LDB: Average compute 0.001358 is 1.1% of average load 0.120401 LDB: TIME 17352.6 LOAD: AVG 0.120401 MAX 0.173388 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 17352.6 LOAD: AVG 0.120401 MAX 0.173388 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: TIME 17352.6 LOAD: AVG 0.120401 MAX 0.173388 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: ============== END OF LOAD BALANCING =============== 17352.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17352.6 PRESSURE: 6597000 -43.7418 53.3831 -26.6854 53.3834 78.4787 19.3296 -26.6844 19.3287 -118.263 GPRESSURE: 6597000 3.00358 73.6029 -55.5743 -19.3925 82.624 44.2436 -106.06 50.4416 -55.9335 PRESSAVG: 6597000 -33.5381 -14.7934 -8.99964 -14.7934 15.047 12.3258 -8.99965 12.3258 9.13792 GPRESSAVG: 6597000 -33.7862 -14.5367 -9.12959 -14.7341 15.0316 12.3886 -8.62663 12.3898 9.30182 TIMING: 6597000 CPU: 17350.8, 0.00262237/step Wall: 17350.8, 0.00262237/step, 2.47887 hours remaining, 211.527344 MB of memory in use. ENERGY: 6597000 619.9380 1849.8805 1848.7014 111.8536 -213050.6290 18103.2158 0.0000 0.0000 34365.8641 -156151.1757 297.5079 -190517.0398 -156051.2102 298.4203 -27.8419 9.8980 559986.5130 -3.1177 -3.1509 PRESSURE: 6598000 -428.069 23.1083 117.078 23.1079 -61.1945 16.0155 117.078 16.015 -155.418 GPRESSURE: 6598000 -417.785 87.995 136.029 21.4653 -32.1274 17.605 115.72 56.5272 -110.1 PRESSAVG: 6598000 -3.63028 9.93694 29.0358 9.93693 10.0465 5.15045 29.0358 5.15044 6.55507 GPRESSAVG: 6598000 -3.45308 9.46153 29.013 10.1358 9.92757 5.42656 28.9526 5.20101 6.53487 TIMING: 6598000 CPU: 17353.4, 0.00262179/step Wall: 17353.4, 0.00262179/step, 2.4776 hours remaining, 211.527344 MB of memory in use. ENERGY: 6598000 606.6859 1853.5215 1830.1165 105.0306 -212772.3946 17810.8190 0.0000 0.0000 34406.6980 -156159.5232 297.8614 -190566.2212 -156062.6966 297.5005 -214.8938 -186.6706 562660.4617 4.3238 4.3365 PRESSURE: 6599000 -98.6224 81.9329 -141.439 81.9319 -326.039 -35.4006 -141.439 -35.3987 51.5621 GPRESSURE: 6599000 -85.2359 148.113 -52.2407 72.6458 -242.518 -54.4843 -126.297 49.1511 49.3954 PRESSAVG: 6599000 2.63747 19.9261 2.09573 19.9261 -4.58963 1.12182 2.09575 1.12183 -1.58105 GPRESSAVG: 6599000 2.55346 20.2507 2.29169 19.6786 -4.72086 1.20806 1.88032 1.10173 -1.23502 TIMING: 6599000 CPU: 17356, 0.00261285/step Wall: 17356, 0.00261285/step, 2.46842 hours remaining, 211.527344 MB of memory in use. ENERGY: 6599000 637.8412 1894.2346 1845.2043 109.0315 -213032.5065 18125.9478 0.0000 0.0000 34519.3094 -155900.9376 298.8363 -190420.2470 -155808.6039 298.2782 -124.3664 -92.7861 563587.4124 -1.1777 -1.1341 PRESSURE: 6600000 -53.2572 27.3375 57.3116 27.3384 32.4803 148.982 57.3129 148.982 -106.572 GPRESSURE: 6600000 35.8934 35.035 70.3279 15.2259 49.0026 131.853 50.4925 175.068 -114.025 PRESSAVG: 6600000 6.00898 9.1708 10.7254 9.17076 19.2485 2.06737 10.7254 2.06739 -18.558 GPRESSAVG: 6600000 5.91251 8.83805 11.0825 9.41208 19.0474 1.85168 10.9704 1.90678 -18.3399 TIMING: 6600000 CPU: 17358.6, 0.0026121/step Wall: 17358.6, 0.0026121/step, 2.46698 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6600000 647.4844 1812.2034 1860.2973 106.8994 -212880.6934 18168.8901 0.0000 0.0000 34342.1533 -155942.7655 297.3027 -190284.9188 -155848.7287 298.2160 -42.4497 -9.7098 562992.7063 2.2332 2.2067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6600000 WRITING COORDINATES TO RESTART FILE AT STEP 6600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17362.8 LDB: ============== END OF LOAD BALANCING =============== 17362.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17362.8 LDB: ============= START OF LOAD BALANCING ============== 17363.1 LDB: Largest compute 5797 load 0.024066 is 20.0% of average load 0.120438 LDB: Average compute 0.001362 is 1.1% of average load 0.120438 LDB: TIME 17363.1 LOAD: AVG 0.120438 MAX 0.172164 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 17363.1 LOAD: AVG 0.120438 MAX 0.172164 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 17363.1 LOAD: AVG 0.120438 MAX 0.172164 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17363.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17363.1 PRESSURE: 6601000 -118.185 20.6503 -4.16349 20.6502 214.54 60.6919 -4.16343 60.6914 -299.156 GPRESSURE: 6601000 -74.6101 73.7125 -80.6366 10.3812 229.223 84.7271 -28.9084 78.0153 -251.59 PRESSAVG: 6601000 -0.357548 17.4102 30.059 17.4101 -2.16642 -19.0222 30.059 -19.0222 9.71501 GPRESSAVG: 6601000 -0.554897 17.7423 29.6488 17.5178 -1.97374 -18.7446 29.8978 -19.0126 9.78874 TIMING: 6601000 CPU: 17361.3, 0.00266964/step Wall: 17361.3, 0.00266964/step, 2.52059 hours remaining, 211.324219 MB of memory in use. ENERGY: 6601000 627.7529 1908.7441 1827.5458 105.5433 -213135.0582 18171.7274 0.0000 0.0000 34632.1445 -155861.6002 299.8131 -190493.7447 -155771.8087 298.3818 -67.6005 -32.3259 563514.2577 2.3970 2.4200 PRESSURE: 6602000 -270.471 31.8236 -80.1922 31.8241 -48.9436 97.4907 -80.1931 97.4909 -47.9895 GPRESSURE: 6602000 -207.221 -57.3082 -65.5934 65.7194 26.0005 49.8324 0.488511 106.375 -83.4615 PRESSAVG: 6602000 -17.776 11.6363 -15.2116 11.6363 -24.4157 10.7425 -15.2116 10.7425 58.2695 GPRESSAVG: 6602000 -17.5558 11.5946 -15.6174 11.5886 -24.5287 10.8597 -14.7663 10.8098 58.1784 TIMING: 6602000 CPU: 17363.9, 0.00261533/step Wall: 17363.9, 0.00261533/step, 2.46859 hours remaining, 211.324219 MB of memory in use. ENERGY: 6602000 621.5738 1846.4762 1840.6032 104.3008 -212508.9219 17885.0660 0.0000 0.0000 34470.1137 -155740.7883 298.4104 -190210.9020 -155645.3867 298.7720 -122.4679 -88.2272 561574.6195 5.3593 5.3646 PRESSURE: 6603000 -270.519 -34.5699 24.5232 -34.5695 -145.307 -65.461 24.5228 -65.4607 -113.337 GPRESSURE: 6603000 -208.101 4.54256 -79.5969 -53.4871 -86.1418 -92.4331 8.03672 -45.1825 -137.968 PRESSAVG: 6603000 49.0378 -7.85851 2.09058 -7.8585 -11.957 -14.951 2.09059 -14.951 -20.9894 GPRESSAVG: 6603000 49.0507 -7.94185 2.39819 -8.04224 -11.8573 -14.6896 1.86761 -14.7669 -21.184 TIMING: 6603000 CPU: 17366.5, 0.00261493/step Wall: 17366.5, 0.00261493/step, 2.46748 hours remaining, 211.324219 MB of memory in use. ENERGY: 6603000 666.7544 1893.4560 1859.5530 100.2577 -213114.7256 18260.9839 0.0000 0.0000 34762.7162 -155571.0044 300.9435 -190333.7206 -155482.1204 299.2204 -176.3874 -144.0704 562734.5068 5.3638 5.3365 PRESSURE: 6604000 -410.866 -94.1951 9.97462 -94.1949 -159.864 72.5061 9.97328 72.507 -131.951 GPRESSURE: 6604000 -425.915 -25.4765 7.77589 -183.976 -69.898 79.5703 37.7085 82.1906 -108.138 PRESSAVG: 6604000 -23.2973 -22.6273 17.9364 -22.6273 6.70574 0.537124 17.9363 0.537086 -3.15774 GPRESSAVG: 6604000 -23.4318 -22.2445 17.7045 -22.6122 6.88389 0.146437 17.6608 0.821854 -3.02042 TIMING: 6604000 CPU: 17369.2, 0.00261453/step Wall: 17369.2, 0.00261453/step, 2.46637 hours remaining, 211.324219 MB of memory in use. ENERGY: 6604000 648.2420 1925.7784 1871.8967 124.0041 -212602.2110 17905.2943 0.0000 0.0000 34556.1321 -155570.8633 299.1551 -190126.9955 -155469.5338 299.5252 -234.2270 -201.3171 564387.0743 -6.5831 -6.5228 LDB: ============= START OF LOAD BALANCING ============== 17373.3 LDB: ============== END OF LOAD BALANCING =============== 17373.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17373.3 LDB: ============= START OF LOAD BALANCING ============== 17373.6 LDB: Largest compute 5797 load 0.024119 is 20.0% of average load 0.120469 LDB: Average compute 0.001355 is 1.1% of average load 0.120469 LDB: TIME 17373.6 LOAD: AVG 0.120469 MAX 0.173633 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.422 MB LDB: TIME 17373.6 LOAD: AVG 0.120469 MAX 0.173633 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.496 MB LDB: TIME 17373.6 LOAD: AVG 0.120469 MAX 0.173633 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17373.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17373.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6605000 WRITING COORDINATES TO RESTART FILE AT STEP 6605000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6605000 -48.8112 -75.8574 3.29296 -75.8575 -166.201 206.986 3.29458 206.986 -88.1977 GPRESSURE: 6605000 -47.0643 -99.9367 -60.9791 -90.1248 -87.889 127.08 -27.902 181.077 -69.5949 PRESSAVG: 6605000 0.29904 -14.6021 8.69498 -14.6021 -5.29095 10.7314 8.69501 10.7314 -11.0495 GPRESSAVG: 6605000 0.350124 -14.3982 8.98229 -14.7845 -5.026 10.5183 8.76759 10.9036 -11.1333 TIMING: 6605000 CPU: 17371.8, 0.0026753/step Wall: 17371.8, 0.0026753/step, 2.52295 hours remaining, 210.757812 MB of memory in use. ENERGY: 6605000 681.5654 1895.5786 1842.3588 103.7839 -212811.9984 18097.9266 0.0000 0.0000 34643.7285 -155547.0566 299.9134 -190190.7851 -155457.9592 299.8122 -101.0698 -68.1827 563656.2911 -5.3472 -5.2697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6605000 WRITING VELOCITIES TO RESTART FILE AT STEP 6605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6606000 -148.518 22.1743 -14.35 22.1741 -131.926 54.5088 -14.3496 54.5105 -117.852 GPRESSURE: 6606000 -120.83 2.78268 57.381 20.9524 -86.7797 -103.572 -50.3159 180.263 -95.9107 PRESSAVG: 6606000 -0.644366 3.79287 13.4946 3.79289 -31.0206 2.48752 13.4946 2.4875 44.4816 GPRESSAVG: 6606000 -0.386748 3.48823 13.9729 4.21854 -31.4967 2.70387 12.9487 2.17645 44.4583 TIMING: 6606000 CPU: 17374.5, 0.00263217/step Wall: 17374.5, 0.00263217/step, 2.48155 hours remaining, 210.757812 MB of memory in use. ENERGY: 6606000 608.4173 1834.1542 1839.7797 109.9470 -212820.9409 17905.6263 0.0000 0.0000 34510.0278 -156012.9886 298.7560 -190523.0164 -155914.8244 299.5542 -132.7651 -101.1736 562212.5361 4.2722 4.1916 PRESSURE: 6607000 5.49761 -54.0029 158.424 -54.0036 -143.257 196.715 158.424 196.715 -160.802 GPRESSURE: 6607000 69.1984 -80.0849 117.215 1.7464 -82.205 250.039 220.529 169.42 -183.112 PRESSAVG: 6607000 42.5972 -12.4207 18.6308 -12.4207 -11.0396 3.79369 18.6309 3.79371 -16.64 GPRESSAVG: 6607000 42.1988 -12.279 18.3844 -12.9553 -10.7665 3.59112 19.1534 4.00904 -16.5899 TIMING: 6607000 CPU: 17377.1, 0.00262557/step Wall: 17377.1, 0.00262557/step, 2.4746 hours remaining, 210.757812 MB of memory in use. ENERGY: 6607000 641.9907 1947.1488 1830.6397 114.0552 -212864.7626 18057.3656 0.0000 0.0000 34384.0967 -155889.4658 297.6658 -190273.5625 -155797.3526 298.2013 -99.5205 -65.3730 562748.6844 4.9726 4.9475 PRESSURE: 6608000 -173.743 154.185 -30.2452 154.185 -219.87 113.651 -30.2453 113.649 -192.598 GPRESSURE: 6608000 -240.561 227.759 -41.5476 87.0282 -123.586 98.8958 -82.9213 263.102 -103.246 PRESSAVG: 6608000 43.8254 -24.4226 9.38098 -24.4226 -15.2074 25.9238 9.38096 25.9238 -21.7996 GPRESSAVG: 6608000 43.945 -24.526 8.89896 -24.5078 -15.2242 26.2996 9.30579 25.7544 -21.7279 TIMING: 6608000 CPU: 17379.7, 0.00262079/step Wall: 17379.7, 0.00262079/step, 2.46937 hours remaining, 210.757812 MB of memory in use. ENERGY: 6608000 654.1238 1829.5524 1844.3254 112.0407 -212588.9259 17938.8168 0.0000 0.0000 34354.6766 -155855.3902 297.4111 -190210.0667 -155763.1008 299.0613 -195.4039 -155.7977 563678.5966 2.2728 2.3310 LDB: ============= START OF LOAD BALANCING ============== 17383.9 LDB: ============== END OF LOAD BALANCING =============== 17383.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17383.9 LDB: ============= START OF LOAD BALANCING ============== 17384.1 LDB: Largest compute 5797 load 0.025152 is 20.9% of average load 0.120471 LDB: Average compute 0.001353 is 1.1% of average load 0.120471 LDB: TIME 17384.1 LOAD: AVG 0.120471 MAX 0.172656 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.812 MB LDB: TIME 17384.1 LOAD: AVG 0.120471 MAX 0.172656 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: TIME 17384.1 LOAD: AVG 0.120471 MAX 0.172656 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: ============== END OF LOAD BALANCING =============== 17384.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17384.1 PRESSURE: 6609000 38.2634 12.4757 -162.279 12.4743 -107.473 72.5709 -162.279 72.5709 152.006 GPRESSURE: 6609000 69.4504 58.9491 -54.9741 -40.8764 -53.128 75.1768 -190.705 6.89408 174.235 PRESSAVG: 6609000 26.5118 -25.3165 -0.544752 -25.3165 -17.1471 12.2376 -0.544727 12.2376 9.82972 GPRESSAVG: 6609000 26.5963 -25.6074 0.325264 -24.8088 -17.3335 11.7002 -1.03038 12.5318 9.97842 TIMING: 6609000 CPU: 17382.4, 0.00263905/step Wall: 17382.4, 0.00263905/step, 2.48584 hours remaining, 212.078125 MB of memory in use. ENERGY: 6609000 613.1530 1805.5816 1850.5774 111.7869 -212339.8339 18021.9996 0.0000 0.0000 34668.0413 -155268.6941 300.1239 -189936.7354 -155181.5247 299.6588 27.5985 63.5190 563151.0710 6.3982 6.4137 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6610000 WRITING COORDINATES TO RESTART FILE AT STEP 6610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6610000 147.816 31.1263 -4.86922 31.1258 162.868 42.844 -4.86979 42.8447 -56.3427 GPRESSURE: 6610000 145.575 95.0841 -27.6797 -4.53653 217.61 107.849 -18.6652 60.1819 -14.3905 PRESSAVG: 6610000 14.1534 -1.16969 -31.0981 -1.16974 2.09581 26.3341 -31.0981 26.3341 -27.1025 GPRESSAVG: 6610000 14.5376 -0.714964 -31.2816 -1.49625 1.96923 26.4684 -31.0328 26.3154 -27.1623 TIMING: 6610000 CPU: 17385, 0.00268399/step Wall: 17385, 0.00268399/step, 2.52743 hours remaining, 212.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6610000 618.5141 1880.5483 1858.3351 92.0203 -212561.0024 18198.8576 0.0000 0.0000 34715.4988 -155197.2281 300.5347 -189912.7269 -155096.6684 300.4181 84.7805 116.2649 563882.2930 -3.6178 -3.5518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6610000 PRESSURE: 6611000 -52.9972 -29.8199 -24.9163 -29.8198 -61.1342 80.4935 -24.9162 80.493 12.4415 GPRESSURE: 6611000 -49.5749 -23.0994 -67.5147 -29.0206 30.5381 2.32301 -22.427 66.4426 21.6633 PRESSAVG: 6611000 -3.9315 -0.50715 -15.9654 -0.50714 27.2139 12.6147 -15.9654 12.6147 -15.7599 GPRESSAVG: 6611000 -3.88173 -0.671388 -16.3334 -0.152582 27.1577 12.4005 -15.5709 12.6116 -15.692 TIMING: 6611000 CPU: 17387.7, 0.00262955/step Wall: 17387.7, 0.00262955/step, 2.47543 hours remaining, 212.078125 MB of memory in use. ENERGY: 6611000 662.6624 1857.1631 1859.1393 100.8443 -212833.3078 18236.4814 0.0000 0.0000 34906.0719 -155210.9453 302.1845 -190117.0172 -155124.7760 300.4705 -33.8966 0.8755 563402.0009 2.5075 2.5280 PRESSURE: 6612000 108.826 63.4891 100.251 63.4893 -48.638 6.69543 100.251 6.69496 257.702 GPRESSURE: 6612000 123.339 166.157 42.9312 87.8763 -45.4861 -69.5411 116.492 -15.2037 347.9 PRESSAVG: 6612000 44.3351 -3.83638 13.2543 -3.8364 -17.0618 4.86962 13.2543 4.86962 -33.2338 GPRESSAVG: 6612000 44.3878 -3.24732 13.1337 -4.38811 -17.1477 5.16359 12.9247 4.66194 -33.089 TIMING: 6612000 CPU: 17390.3, 0.00262463/step Wall: 17390.3, 0.00262463/step, 2.47007 hours remaining, 212.078125 MB of memory in use. ENERGY: 6612000 634.1420 1908.8401 1846.1966 98.5435 -212848.1934 18300.2398 0.0000 0.0000 34858.3025 -155201.9290 301.7710 -190060.2315 -155105.7698 300.6614 105.9635 141.9177 562570.7629 -1.9868 -1.9496 LDB: ============= START OF LOAD BALANCING ============== 17394.4 LDB: ============== END OF LOAD BALANCING =============== 17394.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17394.5 LDB: ============= START OF LOAD BALANCING ============== 17394.7 LDB: Largest compute 5797 load 0.025100 is 20.8% of average load 0.120483 LDB: Average compute 0.001355 is 1.1% of average load 0.120483 LDB: TIME 17394.7 LOAD: AVG 0.120483 MAX 0.173495 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.266 MB LDB: TIME 17394.7 LOAD: AVG 0.120483 MAX 0.173495 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: TIME 17394.7 LOAD: AVG 0.120483 MAX 0.173495 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: ============== END OF LOAD BALANCING =============== 17394.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17394.7 PRESSURE: 6613000 77.7685 5.90506 21.1617 5.90583 169.636 95.8525 21.1617 95.8515 15.6359 GPRESSURE: 6613000 88.5599 40.4599 9.03544 -21.0386 228.923 101.364 -19.3867 86.3478 51.5191 PRESSAVG: 6613000 -2.38001 8.62615 -14.3513 8.62616 36.0526 29.9764 -14.3513 29.9764 -10.4159 GPRESSAVG: 6613000 -2.43185 8.35971 -14.184 9.14486 36.0697 29.7244 -13.9699 29.7997 -10.2817 TIMING: 6613000 CPU: 17392.9, 0.00264227/step Wall: 17392.9, 0.00264227/step, 2.48594 hours remaining, 211.570312 MB of memory in use. ENERGY: 6613000 655.7740 1882.7477 1835.9881 109.2632 -212887.2129 18332.4355 0.0000 0.0000 34671.1466 -155399.8576 300.1508 -190071.0043 -155303.2044 300.1709 87.6800 123.0006 561886.8986 7.7522 7.7854 PRESSURE: 6614000 -207.409 13.2136 -41.5809 13.2119 -20.9382 10.5308 -41.5802 10.5314 -74.3731 GPRESSURE: 6614000 -170.929 -39.8427 8.98731 162.897 21.8327 -4.05185 -149.327 24.2017 -65.2617 PRESSAVG: 6614000 8.37544 -22.1397 11.4179 -22.1397 15.0429 41.9104 11.4179 41.9104 -22.1243 GPRESSAVG: 6614000 8.0868 -22.5237 11.7177 -22.4027 15.1466 42.2792 11.2262 42.0395 -21.8487 TIMING: 6614000 CPU: 17395.6, 0.00262466/step Wall: 17395.6, 0.00262466/step, 2.46864 hours remaining, 211.773438 MB of memory in use. ENERGY: 6614000 642.9328 1900.9132 1823.2091 102.2012 -212700.9700 17928.0206 0.0000 0.0000 34771.3598 -155532.3334 301.0183 -190303.6931 -155441.6513 299.4688 -100.9066 -71.4528 562605.6964 0.4313 0.4616 PRESSURE: 6615000 -0.376804 48.3069 132.973 48.3077 -452.659 5.12678 132.973 5.12607 98.9775 GPRESSURE: 6615000 -6.48116 45.3832 26.1195 20.5612 -405.538 53.5764 157.302 85.5235 161.079 PRESSAVG: 6615000 -27.1006 -11.8807 16.4419 -11.8806 46.5327 -16.6615 16.4418 -16.6615 -8.87647 GPRESSAVG: 6615000 -27.0462 -11.7481 16.2724 -11.7191 46.5425 -16.4337 16.1953 -16.8608 -8.98233 TIMING: 6615000 CPU: 17398.2, 0.00262854/step Wall: 17398.2, 0.00262854/step, 2.47156 hours remaining, 211.773438 MB of memory in use. ENERGY: 6615000 672.0946 1925.2533 1828.0454 100.3732 -212310.2631 17922.4231 0.0000 0.0000 34419.6735 -155442.3999 297.9738 -189862.0734 -155349.0864 299.7791 -118.0193 -83.6467 563704.9122 3.5185 3.5047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6615000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6615000 WRITING COORDINATES TO RESTART FILE AT STEP 6615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6616000 -24.7391 -54.191 215.61 -54.1909 163.884 -172.779 215.609 -172.78 43.4853 GPRESSURE: 6616000 41.2908 -17.5836 214.026 -90.4149 160.444 -193.819 226.305 -165.649 77.1565 PRESSAVG: 6616000 -3.46819 13.3072 -2.99633 13.3072 11.3826 0.387627 -2.99636 0.387623 -7.14021 GPRESSAVG: 6616000 -3.53906 13.5739 -2.72736 12.9779 11.2522 0.43877 -3.13963 0.581693 -6.8538 TIMING: 6616000 CPU: 17400.9, 0.00266323/step Wall: 17400.9, 0.00266323/step, 2.50343 hours remaining, 211.773438 MB of memory in use. ENERGY: 6616000 628.8258 1904.3292 1839.6387 96.1266 -212603.6661 18057.5606 0.0000 0.0000 34578.1523 -155499.0329 299.3457 -190077.1852 -155405.1169 300.0386 60.8767 92.9638 562203.3735 0.2581 0.2864 LDB: ============= START OF LOAD BALANCING ============== 17405 LDB: ============== END OF LOAD BALANCING =============== 17405 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17405 LDB: ============= START OF LOAD BALANCING ============== 17405.3 LDB: Largest compute 5797 load 0.025913 is 21.5% of average load 0.120388 LDB: Average compute 0.001351 is 1.1% of average load 0.120388 LDB: TIME 17405.3 LOAD: AVG 0.120388 MAX 0.176511 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 17405.3 LOAD: AVG 0.120388 MAX 0.17651 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 17405.3 LOAD: AVG 0.120388 MAX 0.17651 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 17405.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17405.3 PRESSURE: 6617000 -63.5104 -117.67 -7.31913 -117.669 -342.604 28.6312 -7.31892 28.6313 -23.2283 GPRESSURE: 6617000 -89.6436 -174.713 14.5 -75.8798 -266.23 69.371 -82.5106 28.9321 34.9547 PRESSAVG: 6617000 21.3476 23.8168 -4.47179 23.8168 -2.12244 -20.6428 -4.47177 -20.6428 -19.6132 GPRESSAVG: 6617000 21.2041 23.4308 -4.42757 23.957 -1.89357 -20.5311 -4.55175 -20.6807 -19.8496 TIMING: 6617000 CPU: 17403.5, 0.00264332/step Wall: 17403.5, 0.00264332/step, 2.48398 hours remaining, 212.355469 MB of memory in use. ENERGY: 6617000 650.9045 1904.6788 1836.2230 112.7474 -212845.8917 18117.3432 0.0000 0.0000 34532.3928 -155691.6021 298.9496 -190223.9949 -155600.7890 299.4913 -143.1143 -106.9729 563837.6316 -0.1293 -0.1797 PRESSURE: 6618000 -175.521 67.1805 98.9732 67.1803 -361.197 0.552762 98.973 0.554021 -13.0146 GPRESSURE: 6618000 -157.827 41.7262 101.134 134.732 -383.746 23.9161 51.6 58.3939 84.0705 PRESSAVG: 6618000 8.6612 30.1272 -9.64654 30.1272 -15.1306 -8.19342 -9.64652 -8.19346 -0.437907 GPRESSAVG: 6618000 8.58486 30.5118 -10.2441 30.08 -15.2585 -8.52384 -9.14905 -7.71197 -0.215041 TIMING: 6618000 CPU: 17406.1, 0.00263373/step Wall: 17406.1, 0.00263373/step, 2.47424 hours remaining, 212.355469 MB of memory in use. ENERGY: 6618000 649.6608 1888.9988 1830.1279 103.0022 -213044.3482 18180.3486 0.0000 0.0000 34723.6093 -155668.6005 300.6050 -190392.2099 -155567.3802 299.5237 -183.2443 -152.5009 563378.0388 -2.3024 -2.2962 PRESSURE: 6619000 -235.437 63.5519 32.3209 63.5506 -144.646 -81.5504 32.3199 -81.5504 -277.057 GPRESSURE: 6619000 -192.169 115.713 -27.2571 81.2086 -137.746 -65.1002 34.8353 -40.2686 -234.743 PRESSAVG: 6619000 4.84618 19.2473 19.9379 19.2473 -5.52627 -11.2401 19.9379 -11.24 -12.6405 GPRESSAVG: 6619000 4.95537 18.6396 20.8014 19.8544 -5.62151 -11.6987 19.3285 -11.3298 -12.766 TIMING: 6619000 CPU: 17408.8, 0.00262882/step Wall: 17408.8, 0.00262882/step, 2.4689 hours remaining, 212.355469 MB of memory in use. ENERGY: 6619000 684.0054 1862.6367 1826.5153 114.8720 -212789.8514 18008.6101 0.0000 0.0000 34426.1466 -155867.0655 298.0298 -190293.2120 -155773.0123 299.1315 -219.0467 -188.2194 563488.4065 -4.4402 -4.4774 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6620000 WRITING COORDINATES TO RESTART FILE AT STEP 6620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6620000 -133.265 -51.3238 -77.0243 -51.3244 -11.1092 -71.8326 -77.0253 -71.834 10.7092 GPRESSURE: 6620000 -102.784 -67.8709 -101.531 -55.0587 2.87003 -103.603 -165.138 45.1953 53.6456 PRESSAVG: 6620000 12.9554 -17.0428 4.32225 -17.0427 8.44944 -12.6274 4.32222 -12.6273 -9.13855 GPRESSAVG: 6620000 12.629 -16.8166 4.19313 -17.3622 8.46561 -12.3067 4.51351 -12.7832 -9.08172 TIMING: 6620000 CPU: 17411.8, 0.00300723/step Wall: 17411.8, 0.00300723/step, 2.82346 hours remaining, 212.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6620000 674.8601 1949.6760 1832.6948 99.0767 -212811.4732 18079.1809 0.0000 0.0000 34462.9406 -155713.0442 298.3483 -190175.9848 -155616.3107 298.9395 -44.5549 -15.4229 562234.5471 4.0888 4.0043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6620000 WRITING VELOCITIES TO RESTART FILE AT STEP 6620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17416 LDB: ============== END OF LOAD BALANCING =============== 17416 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17416 LDB: ============= START OF LOAD BALANCING ============== 17416.2 LDB: Largest compute 5797 load 0.026283 is 21.8% of average load 0.120316 LDB: Average compute 0.001356 is 1.1% of average load 0.120316 LDB: TIME 17416.2 LOAD: AVG 0.120316 MAX 0.169663 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.391 MB LDB: TIME 17416.2 LOAD: AVG 0.120316 MAX 0.169663 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: TIME 17416.2 LOAD: AVG 0.120316 MAX 0.169663 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: ============== END OF LOAD BALANCING =============== 17416.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17416.2 PRESSURE: 6621000 -8.41947 -12.5666 76.6499 -12.5666 -94.3581 166.83 76.6512 166.831 -85.9052 GPRESSURE: 6621000 1.83099 34.5466 130.316 -4.5871 -23.0213 183.586 49.6511 194.223 -72.8339 PRESSAVG: 6621000 -13.5652 0.154449 3.75309 0.154448 -5.98703 11.3443 3.75311 11.3444 24.611 GPRESSAVG: 6621000 -13.3757 0.168945 3.59199 -0.000347181 -6.088 11.5739 4.02378 10.9933 24.6279 TIMING: 6621000 CPU: 17414.4, 0.00267038/step Wall: 17414.4, 0.00267038/step, 2.50645 hours remaining, 211.527344 MB of memory in use. ENERGY: 6621000 656.4126 1889.8451 1854.6261 99.8005 -213281.7517 18246.7520 0.0000 0.0000 34644.7433 -155889.5721 299.9222 -190534.3153 -155791.1210 299.0221 -62.8942 -31.3414 562047.5302 1.6863 1.7214 PRESSURE: 6622000 121.172 189.648 99.1695 189.649 -128.966 208.484 99.1702 208.486 -87.5509 GPRESSURE: 6622000 137.296 134.941 109.315 234.398 -70.9478 237.676 91.4917 133.111 -59.3866 PRESSAVG: 6622000 4.07211 -4.45398 -44.4763 -4.45396 6.37686 18.8709 -44.4763 18.8709 -5.6725 GPRESSAVG: 6622000 4.12751 -4.56935 -43.8969 -4.72327 6.20939 18.746 -44.8895 19.123 -5.75732 TIMING: 6622000 CPU: 17417, 0.00260296/step Wall: 17417, 0.00260296/step, 2.44244 hours remaining, 211.726562 MB of memory in use. ENERGY: 6622000 644.3777 1922.1834 1831.0353 109.8133 -213420.6107 18286.0281 0.0000 0.0000 34458.5828 -156168.5901 298.3106 -190627.1729 -156068.1806 298.6614 -31.7819 2.3205 561671.5143 1.5922 1.5265 PRESSURE: 6623000 -230.746 -228.582 38.269 -228.582 -125.168 -218.485 38.2706 -218.486 74.8742 GPRESSURE: 6623000 -192.398 -121.151 80.4774 -230.593 -143.145 -270.294 110.103 -180.963 163.334 PRESSAVG: 6623000 2.57063 10.5923 5.35555 10.5923 -7.80448 -19.9813 5.35556 -19.9813 9.14884 GPRESSAVG: 6623000 2.43675 10.7011 5.21125 10.3645 -7.54146 -19.7502 5.43231 -20.0668 9.10888 TIMING: 6623000 CPU: 17419.6, 0.00260558/step Wall: 17419.6, 0.00260558/step, 2.44418 hours remaining, 211.726562 MB of memory in use. ENERGY: 6623000 642.4513 1824.1843 1837.4786 103.2864 -213115.7801 18083.6390 0.0000 0.0000 34137.5387 -156487.2018 295.5313 -190624.7405 -156388.3075 296.9943 -93.6800 -57.4031 562147.2855 1.3050 1.3347 PRESSURE: 6624000 100.391 -43.1701 -50.8273 -43.1708 -32.1694 83.8764 -50.8289 83.8768 248.773 GPRESSURE: 6624000 103.619 61.5593 -44.3045 -124.073 -42.9325 93.4119 -76.863 95.8542 337.914 PRESSAVG: 6624000 2.45458 -16.1777 -13.8673 -16.1778 -4.75905 7.80459 -13.8673 7.80456 -9.96799 GPRESSAVG: 6624000 2.55227 -16.0113 -14.1951 -16.293 -4.45875 7.19199 -13.7865 8.00149 -10.1853 TIMING: 6624000 CPU: 17422.3, 0.00261287/step Wall: 17422.3, 0.00261287/step, 2.45029 hours remaining, 211.726562 MB of memory in use. ENERGY: 6624000 633.0259 1859.0253 1838.9520 109.5065 -213168.2465 18206.8715 0.0000 0.0000 34585.6889 -155935.1763 299.4110 -190520.8652 -155845.8833 297.7175 105.6646 132.8668 561284.2248 -4.0908 -4.0306 LDB: ============= START OF LOAD BALANCING ============== 17426.4 LDB: ============== END OF LOAD BALANCING =============== 17426.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17426.4 LDB: ============= START OF LOAD BALANCING ============== 17426.7 LDB: Largest compute 5797 load 0.026144 is 21.7% of average load 0.120404 LDB: Average compute 0.001348 is 1.1% of average load 0.120404 LDB: TIME 17426.7 LOAD: AVG 0.120404 MAX 0.174726 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 17426.7 LOAD: AVG 0.120404 MAX 0.174726 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: TIME 17426.7 LOAD: AVG 0.120404 MAX 0.174726 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17426.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17426.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6625000 WRITING COORDINATES TO RESTART FILE AT STEP 6625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6625000 205.067 -29.8878 25.4444 -29.89 130.508 -89.8677 25.4445 -89.8679 53.9964 GPRESSURE: 6625000 154.216 -41.9807 16.5984 -61.1429 173.785 -76.5075 76.2999 -61.5216 141.947 PRESSAVG: 6625000 -50.6894 -6.85839 -10.1714 -6.85839 46.0696 -11.2713 -10.1714 -11.2713 9.91113 GPRESSAVG: 6625000 -51.0333 -6.90004 -10.0278 -6.87379 46.0333 -11.3627 -9.89899 -10.7822 10.1306 TIMING: 6625000 CPU: 17425, 0.00271654/step Wall: 17425, 0.00271654/step, 2.54675 hours remaining, 210.933594 MB of memory in use. ENERGY: 6625000 618.7906 1870.9695 1856.4455 112.7993 -213445.6584 18438.1470 0.0000 0.0000 34718.9027 -155829.6038 300.5642 -190548.5064 -155734.4544 298.6170 129.8572 156.6491 562183.2164 1.7637 1.7102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6625000 PRESSURE: 6626000 -198.924 25.2245 7.75365 25.2241 -387.919 -13.7238 7.75352 -13.723 -222.81 GPRESSURE: 6626000 -146.032 -52.7221 47.5659 82.8027 -355.042 -50.5911 6.21007 -4.24321 -211.549 PRESSAVG: 6626000 20.7024 7.99568 -26.8482 7.9957 -23.6134 -12.3764 -26.8482 -12.3764 0.00665885 GPRESSAVG: 6626000 21.1133 7.81907 -27.0074 8.08488 -23.8288 -11.9201 -26.9773 -13.0765 -0.152983 TIMING: 6626000 CPU: 17427.6, 0.00262219/step Wall: 17427.6, 0.00262219/step, 2.45757 hours remaining, 210.933594 MB of memory in use. ENERGY: 6626000 641.6271 1885.7810 1835.5735 103.8973 -212543.2222 17815.4207 0.0000 0.0000 34376.1535 -155884.7691 297.5970 -190260.9226 -155784.0690 299.0682 -269.8840 -237.5411 563956.8264 -0.9681 -0.9562 PRESSURE: 6627000 -1.28152 -70.2098 -23.0693 -70.2107 -13.0802 73.0461 -23.0698 73.0463 -318.893 GPRESSURE: 6627000 55.5457 -56.4592 6.23467 -22.1449 -38.2322 73.6996 9.09001 30.9105 -236.063 PRESSAVG: 6627000 7.33609 6.8378 -5.6258 6.83783 5.84033 13.1579 -5.62582 13.1579 -21.9525 GPRESSAVG: 6627000 6.98436 6.66075 -5.27256 7.00874 5.91384 13.1907 -5.85555 13.4431 -21.7663 TIMING: 6627000 CPU: 17430.2, 0.00260845/step Wall: 17430.2, 0.00260845/step, 2.44397 hours remaining, 210.933594 MB of memory in use. ENERGY: 6627000 610.4657 1865.4435 1826.4366 106.7987 -212540.9408 17844.7535 0.0000 0.0000 34525.6442 -155761.3987 298.8912 -190287.0429 -155672.1080 298.6268 -111.0850 -72.9165 561922.0206 -2.9254 -2.9560 PRESSURE: 6628000 8.65798 11.206 -135.42 11.2069 -5.22032 75.6427 -135.419 75.6417 41.8878 GPRESSURE: 6628000 53.0884 -5.81659 -173.939 58.6366 28.0388 99.5352 -112.756 72.3228 60.0714 PRESSAVG: 6628000 1.24778 3.15541 -4.89994 3.15543 4.09865 31.5503 -4.89997 31.5503 -27.9182 GPRESSAVG: 6628000 1.10957 3.24988 -5.0373 2.98141 4.44526 31.4268 -4.8591 31.5447 -28.0144 TIMING: 6628000 CPU: 17432.8, 0.00261433/step Wall: 17432.8, 0.00261433/step, 2.44875 hours remaining, 210.933594 MB of memory in use. ENERGY: 6628000 643.6521 1833.2047 1848.1690 101.3812 -212956.8830 18346.7326 0.0000 0.0000 34421.4466 -155762.2968 297.9891 -190183.7434 -155668.6030 299.3410 15.1085 47.0662 562981.9018 -7.5239 -7.4865 LDB: ============= START OF LOAD BALANCING ============== 17437 LDB: ============== END OF LOAD BALANCING =============== 17437 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17437 LDB: ============= START OF LOAD BALANCING ============== 17437.2 LDB: Largest compute 5797 load 0.026263 is 21.8% of average load 0.120425 LDB: Average compute 0.001356 is 1.1% of average load 0.120425 LDB: TIME 17437.2 LOAD: AVG 0.120425 MAX 0.17585 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 17437.2 LOAD: AVG 0.120425 MAX 0.17585 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 17437.2 LOAD: AVG 0.120425 MAX 0.17585 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 17437.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17437.2 PRESSURE: 6629000 -146.348 30.1198 -13.2962 30.1196 -38.9382 22.8677 -13.2963 22.8681 -31.4126 GPRESSURE: 6629000 -129.509 -58.6962 -69.6247 125.422 17.9882 -19.4679 64.9635 1.20084 18.7852 PRESSAVG: 6629000 31.4736 3.15965 -25.7247 3.15964 -20.571 -5.78727 -25.7247 -5.78731 -3.64168 GPRESSAVG: 6629000 32.247 2.83553 -25.8955 3.40142 -20.7744 -6.31867 -25.3117 -5.19409 -4.09274 TIMING: 6629000 CPU: 17435.4, 0.00262493/step Wall: 17435.4, 0.00262493/step, 2.45795 hours remaining, 211.585938 MB of memory in use. ENERGY: 6629000 640.1709 1899.5810 1814.3299 104.1004 -212907.6936 18094.8009 0.0000 0.0000 34184.1560 -156170.5544 295.9349 -190354.7105 -156082.5576 298.4076 -72.2330 -30.9118 562555.0528 2.4203 2.4600 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6630000 WRITING COORDINATES TO RESTART FILE AT STEP 6630000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6630000 136.348 44.9673 -26.6436 44.9669 230.542 -74.9701 -26.6431 -74.9693 1.02299 GPRESSURE: 6630000 206.479 82.0934 -124.906 30.051 269.187 -29.228 -77.8098 -68.0466 -9.41791 PRESSAVG: 6630000 -1.3167 -26.493 -27.8503 -26.493 16.0768 1.11966 -27.8502 1.1197 -39.354 GPRESSAVG: 6630000 -1.63228 -26.2781 -28.0284 -26.2349 16.039 1.52599 -28.1201 0.572324 -39.0946 TIMING: 6630000 CPU: 17438.1, 0.00264183/step Wall: 17438.1, 0.00264183/step, 2.47305 hours remaining, 211.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6630000 622.2780 1905.3555 1823.1716 104.6222 -213044.9931 18264.7298 0.0000 0.0000 34541.5683 -155783.2678 299.0290 -190324.8361 -155690.8278 297.8948 122.6376 155.4162 560372.6669 -8.1980 -8.2293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6630000 WRITING VELOCITIES TO RESTART FILE AT STEP 6630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6631000 270.353 62.3021 -41.4226 62.3032 -48.4288 -134.177 -41.4235 -134.176 244.055 GPRESSURE: 6631000 266.006 24.2692 -81.1176 77.9832 18.5755 -112.737 -19.103 -107.607 289.894 PRESSAVG: 6631000 -19.4257 6.61418 -0.400494 6.61418 6.30595 -18.1221 -0.400463 -18.1221 3.55632 GPRESSAVG: 6631000 -19.6005 6.36879 0.172266 6.58476 6.11363 -18.1752 -0.513804 -17.8745 3.54613 TIMING: 6631000 CPU: 17440.7, 0.00261042/step Wall: 17440.7, 0.00261042/step, 2.44291 hours remaining, 211.781250 MB of memory in use. ENERGY: 6631000 639.5411 1856.5968 1852.0188 118.4549 -213073.3238 18317.4058 0.0000 0.0000 34472.7817 -155816.5247 298.4335 -190289.3064 -155726.5028 298.5695 155.3263 191.4919 561598.5030 -3.1878 -3.3136 PRESSURE: 6632000 -218.502 -99.3474 -113.331 -99.3482 -167.43 44.8132 -113.331 44.8138 -289.372 GPRESSURE: 6632000 -225.988 -113.07 -163.599 -27.5864 -82.2123 7.87085 10.1911 162.19 -246.935 PRESSAVG: 6632000 -21.8333 20.9512 54.9039 20.9512 -18.7342 -1.85309 54.9039 -1.85311 44.5776 GPRESSAVG: 6632000 -21.4504 20.8497 54.3293 20.9412 -18.6772 -2.10762 55.3569 -1.91059 44.3299 TIMING: 6632000 CPU: 17443.3, 0.0026084/step Wall: 17443.3, 0.0026084/step, 2.4403 hours remaining, 211.781250 MB of memory in use. ENERGY: 6632000 599.9813 1943.1043 1836.3783 118.5412 -212853.3746 17832.8182 0.0000 0.0000 34503.7181 -156018.8332 298.7013 -190522.5512 -155925.0346 299.1458 -225.1015 -185.0449 562258.7134 1.3367 1.4007 LDB: ============= START OF LOAD BALANCING ============== 17447.4 LDB: ============== END OF LOAD BALANCING =============== 17447.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17447.5 LDB: ============= START OF LOAD BALANCING ============== 17447.7 LDB: Largest compute 5798 load 0.025735 is 21.4% of average load 0.120411 LDB: Average compute 0.001356 is 1.1% of average load 0.120411 LDB: TIME 17447.7 LOAD: AVG 0.120411 MAX 0.175612 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.012 MB LDB: TIME 17447.7 LOAD: AVG 0.120411 MAX 0.175612 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.012 MB LDB: TIME 17447.7 LOAD: AVG 0.120411 MAX 0.175612 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.012 MB LDB: ============== END OF LOAD BALANCING =============== 17447.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17447.7 PRESSURE: 6633000 -253.192 -6.67225 -124.217 -6.67262 -175.265 25.7471 -124.216 25.7469 -422.551 GPRESSURE: 6633000 -206.717 -88.2939 -94.46 91.0564 -164.673 -14.4596 -167.354 29.4931 -383.123 PRESSAVG: 6633000 9.72884 13.8277 -5.61659 13.8277 -9.05974 13.4125 -5.61655 13.4124 -7.06101 GPRESSAVG: 6633000 9.91789 14.344 -5.48663 13.3736 -9.50264 13.7748 -5.7596 13.2102 -6.9422 TIMING: 6633000 CPU: 17445.9, 0.0026185/step Wall: 17445.9, 0.0026185/step, 2.44902 hours remaining, 210.757812 MB of memory in use. ENERGY: 6633000 622.1525 1887.8031 1822.3716 107.7946 -212866.2844 17939.6522 0.0000 0.0000 34519.4284 -155967.0821 298.8373 -190486.5105 -155875.0967 298.7939 -283.6692 -251.5042 562719.1223 -2.1306 -2.1756 PRESSURE: 6634000 21.6842 -42.157 3.93676 -42.1571 -68.7461 19.7886 3.93675 19.7896 48.9934 GPRESSURE: 6634000 64.246 14.71 -1.76519 -54.4811 -48.2715 -42.0735 -102.901 24.8776 89.4482 PRESSAVG: 6634000 -17.4227 10.812 -6.95978 10.812 15.1227 16.9484 -6.95977 16.9484 8.22024 GPRESSAVG: 6634000 -17.5333 10.8444 -7.39902 10.8738 15.3505 16.6552 -7.13255 16.6458 8.18284 TIMING: 6634000 CPU: 17448.5, 0.00260126/step Wall: 17448.5, 0.00260126/step, 2.43217 hours remaining, 210.757812 MB of memory in use. ENERGY: 6634000 667.0324 1931.5917 1823.7933 101.2630 -213220.0699 18175.5961 0.0000 0.0000 34612.7344 -155908.0590 299.6451 -190520.7934 -155814.5372 298.5465 0.6438 35.1409 561162.4774 1.9734 2.0000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6635000 WRITING COORDINATES TO RESTART FILE AT STEP 6635000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6635000 28.2763 11.2713 55.8639 11.2723 -29.6792 -23.1623 55.8638 -23.1642 41.9319 GPRESSURE: 6635000 23.9941 -50.094 58.661 13.1343 49.3515 0.711148 9.57626 -12.0495 64.9928 PRESSAVG: 6635000 5.05917 -20.9572 -1.05086 -20.9572 13.606 -3.38894 -1.05085 -3.38893 -10.6318 GPRESSAVG: 6635000 5.07849 -21.3463 -0.769941 -20.9717 13.4611 -3.20533 -0.647211 -3.41948 -10.4998 TIMING: 6635000 CPU: 17451.2, 0.00266141/step Wall: 17451.2, 0.00266141/step, 2.48768 hours remaining, 210.757812 MB of memory in use. ENERGY: 6635000 613.9634 1907.5819 1842.2799 109.8811 -212974.5265 18086.0389 0.0000 0.0000 34547.5205 -155867.2608 299.0805 -190414.7814 -155764.4126 298.5381 13.5097 46.1128 561738.6722 2.6778 2.6799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6635000 WRITING VELOCITIES TO RESTART FILE AT STEP 6635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6636000 -197.305 147.615 -78.1165 147.616 153.013 -82.8264 -78.1165 -82.8271 -97.1065 GPRESSURE: 6636000 -179.487 182.153 -12.8901 142.655 176.859 -176.566 -109.379 -11.7589 -29.3612 PRESSAVG: 6636000 -4.46874 11.4992 9.04083 11.4991 6.42346 -18.8889 9.04081 -18.889 -4.4071 GPRESSAVG: 6636000 -4.61176 11.3524 8.94429 11.5608 6.36223 -19.1788 9.13901 -18.3949 -4.215 TIMING: 6636000 CPU: 17453.8, 0.00262536/step Wall: 17453.8, 0.00262536/step, 2.45325 hours remaining, 210.757812 MB of memory in use. ENERGY: 6636000 670.8081 1842.3652 1867.1982 118.8956 -212888.9691 18213.0417 0.0000 0.0000 34228.5073 -155948.1529 296.3188 -190176.6602 -155851.9533 298.9209 -47.1327 -10.6631 561360.6665 -0.8175 -0.8215 LDB: ============= START OF LOAD BALANCING ============== 17458 LDB: ============== END OF LOAD BALANCING =============== 17458 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17458 LDB: ============= START OF LOAD BALANCING ============== 17458.2 LDB: Largest compute 5797 load 0.025466 is 21.1% of average load 0.120519 LDB: Average compute 0.001361 is 1.1% of average load 0.120519 LDB: TIME 17458.2 LOAD: AVG 0.120519 MAX 0.173497 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 17458.2 LOAD: AVG 0.120519 MAX 0.173497 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 17458.2 LOAD: AVG 0.120519 MAX 0.173497 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17458.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17458.2 PRESSURE: 6637000 -181.642 6.61383 66.7131 6.61321 -19.1255 -35.9634 66.713 -35.9638 -222.705 GPRESSURE: 6637000 -128.181 -28.9415 55.606 67.0047 30.9259 -88.7123 93.309 -17.1696 -228.379 PRESSAVG: 6637000 0.348947 31.6795 13.5282 31.6794 0.708167 -8.77919 13.5282 -8.77916 5.52455 GPRESSAVG: 6637000 0.385714 31.7806 13.6226 31.7958 0.805927 -8.69428 13.3399 -8.75497 5.29689 TIMING: 6637000 CPU: 17456.4, 0.00262335/step Wall: 17456.4, 0.00262335/step, 2.45064 hours remaining, 212.296875 MB of memory in use. ENERGY: 6637000 624.6577 1879.6086 1838.8116 103.7267 -212776.8830 17977.5037 0.0000 0.0000 34531.7930 -155820.7817 298.9444 -190352.5747 -155727.6172 298.6064 -141.1576 -108.5446 562533.9289 2.1939 2.1628 PRESSURE: 6638000 -36.2614 -39.3484 1.40551 -39.348 131.834 33.3421 1.40548 33.3423 31.3526 GPRESSURE: 6638000 9.44283 -19.3498 -25.2045 -32.4459 170.315 -81.8809 32.9496 121.301 60.7427 PRESSAVG: 6638000 10.9926 -15.2666 -1.3012 -15.2666 7.96432 -4.77703 -1.30119 -4.77704 -10.4621 GPRESSAVG: 6638000 11.3327 -15.4553 -0.984466 -15.2395 7.61989 -4.41999 -1.7466 -4.9779 -10.5973 TIMING: 6638000 CPU: 17459, 0.00261516/step Wall: 17459, 0.00261516/step, 2.44227 hours remaining, 212.296875 MB of memory in use. ENERGY: 6638000 679.5130 1890.4134 1858.5524 110.9128 -213260.1831 18263.7101 0.0000 0.0000 34828.9685 -155628.1129 301.5171 -190457.0814 -155542.5408 299.3814 42.3085 80.1668 561509.3373 2.8316 2.7851 PRESSURE: 6639000 -204.966 -42.9807 81.9384 -42.9807 -23.0499 194.939 81.9383 194.938 -430.703 GPRESSURE: 6639000 -177.952 -65.6394 51.4846 -1.57187 -18.0113 139.598 18.5371 148.641 -364.665 PRESSAVG: 6639000 9.97261 -1.89033 15.7228 -1.89029 -22.1046 1.00451 15.7228 1.00449 -2.30746 GPRESSAVG: 6639000 9.84658 -1.78493 15.1513 -1.97354 -22.1929 0.235223 15.9302 1.27949 -2.31247 TIMING: 6639000 CPU: 17461.7, 0.00260966/step Wall: 17461.7, 0.00260966/step, 2.43641 hours remaining, 212.296875 MB of memory in use. ENERGY: 6639000 660.3492 1898.0065 1843.5266 116.4498 -212378.4713 17908.3447 0.0000 0.0000 34602.4397 -155349.3549 299.5560 -189951.7945 -155259.1356 300.0236 -219.5729 -186.8760 562814.3682 -4.8132 -4.8863 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6640000 WRITING COORDINATES TO RESTART FILE AT STEP 6640000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6640000 11.545 -65.8466 74.5359 -65.8472 80.5527 -113.262 74.5354 -113.262 -141.588 GPRESSURE: 6640000 43.0784 -61.0575 -2.96652 -23.2712 109.484 -77.7787 51.6805 -141.296 -123.207 PRESSAVG: 6640000 -20.5214 -11.6605 -12.8347 -11.6605 2.64583 2.46764 -12.8347 2.46766 13.5633 GPRESSAVG: 6640000 -20.5865 -11.963 -12.9776 -11.282 2.71715 2.95914 -12.2913 2.42403 13.538 TIMING: 6640000 CPU: 17464.3, 0.00265911/step Wall: 17464.3, 0.00265911/step, 2.48183 hours remaining, 212.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6640000 649.2377 1892.7753 1827.7098 113.8230 -212624.5122 17990.8736 0.0000 0.0000 34759.6931 -155390.3998 300.9173 -190150.0929 -155288.4425 300.3762 -16.4968 9.7849 562031.7557 -1.4374 -1.4438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6640000 WRITING VELOCITIES TO RESTART FILE AT STEP 6640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17468.5 LDB: ============== END OF LOAD BALANCING =============== 17468.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17468.5 LDB: ============= START OF LOAD BALANCING ============== 17468.7 LDB: Largest compute 5797 load 0.025622 is 21.3% of average load 0.120409 LDB: Average compute 0.001357 is 1.1% of average load 0.120409 LDB: TIME 17468.7 LOAD: AVG 0.120409 MAX 0.172973 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.656 MB LDB: TIME 17468.7 LOAD: AVG 0.120409 MAX 0.172973 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 17468.7 LOAD: AVG 0.120409 MAX 0.172973 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: ============== END OF LOAD BALANCING =============== 17468.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17468.7 PRESSURE: 6641000 -207.442 64.0568 -42.2991 64.0568 50.5085 -92.6476 -42.2993 -92.6467 163.327 GPRESSURE: 6641000 -193.006 68.1678 -29.4751 56.8238 111.662 -70.5393 -100.68 -141.169 188.864 PRESSAVG: 6641000 -9.65248 -35.5569 -19.78 -35.5569 29.652 -27.4265 -19.78 -27.4265 -25.7955 GPRESSAVG: 6641000 -9.80626 -35.2448 -19.7584 -35.7963 29.684 -27.2619 -20.1108 -27.5067 -25.5186 TIMING: 6641000 CPU: 17466.9, 0.00262721/step Wall: 17466.9, 0.00262721/step, 2.45133 hours remaining, 212.621094 MB of memory in use. ENERGY: 6641000 638.5116 1932.7265 1843.2301 91.7525 -212619.7761 18016.8619 0.0000 0.0000 34748.7235 -155347.9701 300.8224 -190096.6936 -155254.4222 300.8122 2.1311 35.8403 561089.3015 -1.9320 -1.8803 PRESSURE: 6642000 -8.71677 -124.613 47.544 -124.614 114.834 -161.83 47.5449 -161.83 -19.0359 GPRESSURE: 6642000 72.3814 -92.3878 182.643 -18.5349 117.535 -222.902 74.6529 -64.0103 -9.82217 PRESSAVG: 6642000 -5.0227 11.001 -10.3973 11.001 -5.77746 -23.05 -10.3973 -23.05 9.95727 GPRESSAVG: 6642000 -4.67714 10.7752 -10.0951 10.992 -5.71505 -23.1807 -10.2194 -23.3124 9.68091 TIMING: 6642000 CPU: 17469.6, 0.00260509/step Wall: 17469.6, 0.00260509/step, 2.42997 hours remaining, 212.824219 MB of memory in use. ENERGY: 6642000 642.1852 1849.3042 1861.9188 115.7681 -212865.0773 18263.7159 0.0000 0.0000 34511.2988 -155620.8863 298.7670 -190132.1851 -155523.8363 299.7496 29.0271 60.0313 564282.4049 -0.2810 -0.2371 PRESSURE: 6643000 66.7518 151.755 45.7014 151.755 11.7033 35.6809 45.7001 35.6824 237.163 GPRESSURE: 6643000 114.32 173.583 56.1822 127.568 88.7091 -10.274 -38.8187 26.2552 221.677 PRESSAVG: 6643000 31.9567 -7.73259 8.02901 -7.73259 -8.63005 -8.06013 8.02901 -8.06013 -38.0954 GPRESSAVG: 6643000 31.9488 -7.15917 8.01939 -8.07459 -8.64478 -8.01606 8.02974 -8.0702 -38.0459 TIMING: 6643000 CPU: 17472.2, 0.00260746/step Wall: 17472.2, 0.00260746/step, 2.43146 hours remaining, 212.824219 MB of memory in use. ENERGY: 6643000 614.3957 1892.2696 1818.7037 97.5905 -213777.7798 18687.1724 0.0000 0.0000 34469.1175 -156198.5304 298.4018 -190667.6479 -156103.1588 298.7158 105.2061 141.5689 562692.4553 -4.9229 -4.9139 PRESSURE: 6644000 -94.1939 14.2198 14.2176 14.2181 -2.70229 6.4664 14.2164 6.4671 89.6064 GPRESSURE: 6644000 -74.8675 102.195 -7.95525 17.267 66.0966 19.6197 -12.7706 -0.308213 115.803 PRESSAVG: 6644000 -2.96359 12.8927 1.74735 12.8927 -10.5343 18.7023 1.74738 18.7023 19.4521 GPRESSAVG: 6644000 -3.24202 12.5482 1.65402 13.1539 -10.3526 18.7517 2.03328 19.0307 19.3911 TIMING: 6644000 CPU: 17474.8, 0.00260933/step Wall: 17474.8, 0.00260933/step, 2.43247 hours remaining, 212.824219 MB of memory in use. ENERGY: 6644000 586.7712 1878.6166 1837.1554 104.3679 -213001.0287 18084.7107 0.0000 0.0000 34609.0299 -155900.3770 299.6130 -190509.4069 -155805.5073 298.4227 -2.4300 35.6775 561667.4526 1.9847 1.9322 LDB: ============= START OF LOAD BALANCING ============== 17478.9 LDB: ============== END OF LOAD BALANCING =============== 17478.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17478.9 LDB: ============= START OF LOAD BALANCING ============== 17479.2 LDB: Largest compute 5797 load 0.024745 is 20.5% of average load 0.120511 LDB: Average compute 0.001361 is 1.1% of average load 0.120511 LDB: TIME 17479.2 LOAD: AVG 0.120511 MAX 0.171765 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 17479.2 LOAD: AVG 0.120511 MAX 0.171765 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: TIME 17479.2 LOAD: AVG 0.120511 MAX 0.171765 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17479.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17479.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6645000 WRITING COORDINATES TO RESTART FILE AT STEP 6645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6645000 -202.313 7.83054 22.9187 7.83144 -348.119 183.928 22.9181 183.927 -239.878 GPRESSURE: 6645000 -191.604 65.7909 71.5036 13.7909 -337.535 185.183 -67.6518 205.436 -158.355 PRESSAVG: 6645000 -24.3775 20.6822 13.8786 20.6823 29.5515 -15.7286 13.8786 -15.7286 30.0855 GPRESSAVG: 6645000 -24.2748 20.5212 14.1957 20.9563 29.6151 -16.2675 13.4563 -15.9087 30.0476 TIMING: 6645000 CPU: 17477.4, 0.00265645/step Wall: 17477.4, 0.00265645/step, 2.47566 hours remaining, 210.757812 MB of memory in use. ENERGY: 6645000 604.3026 1921.6212 1833.6482 106.0708 -212711.0408 17729.4764 0.0000 0.0000 34488.7327 -156027.1889 298.5716 -190515.9216 -155925.8784 298.4063 -263.4369 -229.1645 561395.9324 11.7532 11.7960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6645000 PRESSURE: 6646000 236.451 62.7138 85.52 62.7149 213.622 -60.9506 85.5191 -60.9506 97.4107 GPRESSURE: 6646000 328.299 31.0749 7.36556 66.4081 292.553 -21.0488 136.525 -88.5834 22.6334 PRESSAVG: 6646000 5.58097 6.92403 7.5412 6.92396 -10.104 5.81176 7.54122 5.81173 -12.9531 GPRESSAVG: 6646000 5.70398 6.90131 7.30633 6.87791 -10.0947 6.07302 7.83059 6.073 -12.8747 TIMING: 6646000 CPU: 17480, 0.00261104/step Wall: 17480, 0.00261104/step, 2.43262 hours remaining, 210.757812 MB of memory in use. ENERGY: 6646000 619.1640 1886.0901 1818.0116 100.0953 -213395.1573 18534.8263 0.0000 0.0000 34691.2932 -155745.6768 300.3252 -190436.9700 -155646.6117 298.7687 182.4946 214.4953 563000.8966 -5.8254 -5.7551 PRESSURE: 6647000 -78.8947 63.8399 168.741 63.8414 -279.998 -98.449 168.741 -98.4477 -276.875 GPRESSURE: 6647000 -33.731 29.0837 180.407 84.3393 -236.168 -158.482 201.602 -31.1033 -251.57 PRESSAVG: 6647000 39.4934 -24.4431 -3.39479 -24.4431 -20.1241 21.6125 -3.39479 21.6126 -20.1463 GPRESSAVG: 6647000 39.1757 -24.1402 -3.19053 -25.2651 -20.0681 21.7179 -3.36784 20.8715 -19.9983 TIMING: 6647000 CPU: 17482.6, 0.0026137/step Wall: 17482.6, 0.0026137/step, 2.43437 hours remaining, 210.757812 MB of memory in use. ENERGY: 6647000 682.9532 1907.2388 1804.0511 110.3070 -212804.5042 18026.4916 0.0000 0.0000 34591.3171 -155682.1453 299.4597 -190273.4624 -155583.7744 299.5782 -211.9227 -173.8229 561778.7774 -0.2590 -0.2969 PRESSURE: 6648000 -227.106 113.603 -199.379 113.603 -10.3323 -63.1642 -199.38 -63.163 -238.109 GPRESSURE: 6648000 -198.79 116.422 -185.175 99.4492 -2.20284 -120.799 -259.824 -90.5385 -171.49 PRESSAVG: 6648000 9.92428 2.51628 -10.6786 2.51626 -8.75375 21.9796 -10.6785 21.9797 -10.6604 GPRESSAVG: 6648000 10.0863 2.18431 -10.6994 3.10639 -8.54695 21.6736 -10.991 22.7593 -10.9416 TIMING: 6648000 CPU: 17485.3, 0.00261002/step Wall: 17485.3, 0.00261002/step, 2.43021 hours remaining, 210.757812 MB of memory in use. ENERGY: 6648000 617.6701 1898.4658 1838.6249 106.2997 -212552.5881 17886.4099 0.0000 0.0000 34542.4902 -155662.6274 299.0370 -190205.1176 -155566.4795 299.6982 -158.5158 -124.1610 562142.2710 -3.1633 -3.1341 LDB: ============= START OF LOAD BALANCING ============== 17489.4 LDB: ============== END OF LOAD BALANCING =============== 17489.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17489.4 LDB: ============= START OF LOAD BALANCING ============== 17489.7 LDB: Largest compute 5797 load 0.025909 is 21.5% of average load 0.120373 LDB: Average compute 0.001353 is 1.1% of average load 0.120373 LDB: TIME 17489.7 LOAD: AVG 0.120373 MAX 0.172529 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 17489.7 LOAD: AVG 0.120373 MAX 0.172529 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 17489.7 LOAD: AVG 0.120373 MAX 0.172529 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 17489.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17489.7 PRESSURE: 6649000 28.7241 39.7877 105.753 39.7874 -130.957 -43.5171 105.753 -43.5185 98.8907 GPRESSURE: 6649000 76.3845 15.7373 115.611 4.96303 -128.883 -46.2207 47.866 -61.4023 143.612 PRESSAVG: 6649000 -0.130618 -29.1592 6.84901 -29.1593 23.1824 -20.9431 6.84902 -20.9431 -9.75534 GPRESSAVG: 6649000 -0.157368 -29.3427 7.0864 -28.9641 22.8922 -20.9766 6.93722 -20.7501 -9.53264 TIMING: 6649000 CPU: 17487.9, 0.00261998/step Wall: 17487.9, 0.00261998/step, 2.43876 hours remaining, 211.839844 MB of memory in use. ENERGY: 6649000 673.9034 1934.0030 1860.3264 103.9377 -213316.4457 18347.0843 0.0000 0.0000 34722.6930 -155674.4979 300.5970 -190397.1909 -155582.1210 299.2654 -1.1140 30.3712 562711.9832 4.4321 4.4007 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6650000 WRITING COORDINATES TO RESTART FILE AT STEP 6650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6650000 -48.8909 -3.22057 -32.6502 -3.22056 51.2407 -82.75 -32.65 -82.7509 -20.2914 GPRESSURE: 6650000 17.9969 -8.64325 -77.915 -31.9469 108.095 -99.8156 -39.4862 -137.419 -55.7652 PRESSAVG: 6650000 -21.5074 12.1257 17.6177 12.1257 17.0992 -20.0929 17.6178 -20.0929 -10.0464 GPRESSAVG: 6650000 -21.7609 12.1755 17.4618 11.9199 17.3898 -19.8591 17.4389 -20.2279 -10.0151 TIMING: 6650000 CPU: 17490.5, 0.00262404/step Wall: 17490.5, 0.00262404/step, 2.44182 hours remaining, 212.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6650000 644.6626 1881.7311 1822.7564 119.6394 -213102.3257 18182.5167 0.0000 0.0000 34574.4137 -155876.6057 299.3134 -190451.0194 -155782.0248 298.6141 -5.9805 23.4422 561360.1164 -4.8182 -4.7954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6650000 WRITING VELOCITIES TO RESTART FILE AT STEP 6650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6651000 -182.968 53.62 43.8639 53.6197 60.5382 -162.765 43.8649 -162.764 -293.796 GPRESSURE: 6651000 -146.406 70.0515 148.58 92.476 87.0444 -207.787 -6.64598 -146.152 -255.052 PRESSAVG: 6651000 9.38633 13.4773 -12.65 13.4773 15.8359 -18.6798 -12.65 -18.6797 -10.6061 GPRESSAVG: 6651000 9.82981 13.6911 -12.6423 13.4544 15.4318 -18.5921 -12.7495 -18.5568 -10.6829 TIMING: 6651000 CPU: 17493.1, 0.00261586/step Wall: 17493.1, 0.00261586/step, 2.43347 hours remaining, 212.093750 MB of memory in use. ENERGY: 6651000 624.7796 1839.7471 1860.9231 106.1772 -213022.1354 18015.3126 0.0000 0.0000 34674.0162 -155901.1796 300.1756 -190575.1958 -155797.4837 299.0758 -138.7417 -104.8046 561405.8697 4.8720 4.8596 PRESSURE: 6652000 6.1699 14.1468 -43.8994 14.1482 -81.6742 -26.582 -43.899 -26.5844 -170.2 GPRESSURE: 6652000 47.2606 -41.054 -28.765 -61.4742 -62.2158 -66.2778 -146.243 28.4763 -131.25 PRESSAVG: 6652000 -5.55852 -12.0313 -47.2765 -12.0313 9.30912 -3.78974 -47.2765 -3.78977 -18.2121 GPRESSAVG: 6652000 -5.41968 -12.1877 -47.3478 -11.8796 9.30112 -3.93198 -46.8836 -3.99404 -18.3563 TIMING: 6652000 CPU: 17495.7, 0.00261274/step Wall: 17495.7, 0.00261274/step, 2.42985 hours remaining, 212.093750 MB of memory in use. ENERGY: 6652000 643.6060 1894.9254 1855.6759 105.1096 -212686.0372 18010.3352 0.0000 0.0000 34438.4930 -155737.8921 298.1367 -190176.3851 -155647.4626 299.0954 -81.9013 -48.7351 562868.9153 -4.8205 -4.8250 LDB: ============= START OF LOAD BALANCING ============== 17499.9 LDB: ============== END OF LOAD BALANCING =============== 17499.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17499.9 LDB: ============= START OF LOAD BALANCING ============== 17500.1 LDB: Largest compute 5798 load 0.025628 is 21.3% of average load 0.120442 LDB: Average compute 0.001359 is 1.1% of average load 0.120442 LDB: TIME 17500.1 LOAD: AVG 0.120442 MAX 0.171229 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 17500.1 LOAD: AVG 0.120442 MAX 0.171229 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 17500.1 LOAD: AVG 0.120442 MAX 0.171229 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17500.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17500.2 PRESSURE: 6653000 -315.137 165.452 76.1171 165.452 -98.4896 88.0312 76.1182 88.0305 -292.372 GPRESSURE: 6653000 -295.945 172.478 118.786 184.426 -80.5396 72.1274 -30.837 62.6958 -233.484 PRESSAVG: 6653000 -1.45375 19.2396 -28.1357 19.2396 -9.90442 8.04969 -28.1357 8.04972 5.33127 GPRESSAVG: 6653000 -1.61424 19.1877 -28.2902 19.3874 -10.224 8.21161 -28.177 7.72743 5.7014 TIMING: 6653000 CPU: 17498.4, 0.00262773/step Wall: 17498.4, 0.00262773/step, 2.44306 hours remaining, 211.324219 MB of memory in use. ENERGY: 6653000 629.6349 1883.8698 1833.5197 115.0340 -212396.6524 17767.3455 0.0000 0.0000 34277.1231 -155890.1254 296.7397 -190167.2485 -155799.6984 298.9656 -235.3330 -203.3229 563198.0605 -2.0090 -2.0456 PRESSURE: 6654000 -89.8765 132.79 -113.268 132.79 43.8394 -10.2383 -113.267 -10.2396 -165.923 GPRESSURE: 6654000 -31.2713 152.775 -46.4659 83.3488 75.9663 -20.3895 -139.772 78.2884 -167.453 PRESSAVG: 6654000 32.7014 9.37547 17.5315 9.37546 -6.48357 -8.32095 17.5315 -8.32096 -27.0648 GPRESSAVG: 6654000 32.9998 9.02772 17.696 9.77363 -6.22833 -8.35272 17.6853 -7.83086 -27.3348 TIMING: 6654000 CPU: 17501, 0.00260296/step Wall: 17501, 0.00260296/step, 2.41931 hours remaining, 211.324219 MB of memory in use. ENERGY: 6654000 693.7379 1854.6637 1862.0168 107.8454 -212765.0740 18139.8033 0.0000 0.0000 34745.7332 -155361.2738 300.7965 -190107.0070 -155268.5215 299.7553 -70.6535 -40.9194 562110.3226 -0.2823 -0.1878 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6655000 WRITING COORDINATES TO RESTART FILE AT STEP 6655000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6655000 154.252 41.3227 70.6831 41.323 159.805 35.4076 70.6826 35.4076 96.5414 GPRESSURE: 6655000 221.559 9.9888 70.9449 109.038 198.996 35.7752 102.845 43.4453 91.2552 PRESSAVG: 6655000 7.02209 1.67544 1.75729 1.67546 30.1984 31.0521 1.75732 31.0521 -28.4928 GPRESSAVG: 6655000 7.00325 1.95793 2.01502 1.47531 29.9919 31.055 1.62035 31.201 -28.2247 TIMING: 6655000 CPU: 17503.6, 0.00265476/step Wall: 17503.6, 0.00265476/step, 2.46671 hours remaining, 211.324219 MB of memory in use. ENERGY: 6655000 650.5709 1843.4741 1828.7429 101.3022 -213129.2254 18358.0359 0.0000 0.0000 34857.7830 -155489.3163 301.7665 -190347.0993 -155394.3943 300.4994 136.8663 170.6035 561745.5033 2.9092 2.9235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6655000 WRITING VELOCITIES TO RESTART FILE AT STEP 6655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6656000 -108.322 -152.326 -131.527 -152.325 62.1313 32.3095 -131.527 32.3091 62.0313 GPRESSURE: 6656000 -61.2603 -115.651 -106.626 -60.2716 60.3171 68.7516 -125.278 78.0426 108.993 PRESSAVG: 6656000 -15.4306 3.37835 -22.7004 3.37836 2.06338 1.08541 -22.7004 1.08546 -5.28656 GPRESSAVG: 6656000 -15.2591 3.64045 -22.9105 3.21176 2.00385 1.40391 -22.3184 1.19281 -5.23211 TIMING: 6656000 CPU: 17506.2, 0.00261332/step Wall: 17506.2, 0.00261332/step, 2.42748 hours remaining, 211.324219 MB of memory in use. ENERGY: 6656000 653.2709 1924.8437 1844.7830 118.3878 -212946.8719 18318.9019 0.0000 0.0000 34750.3335 -155336.3511 300.8363 -190086.6846 -155231.2979 299.5263 5.2800 36.0166 563332.0565 -6.2179 -6.1625 LDB: ============= START OF LOAD BALANCING ============== 17510.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17510.4 LDB: =============== DONE WITH MIGRATION ================ 17510.4 LDB: ============= START OF LOAD BALANCING ============== 17510.6 LDB: Largest compute 5797 load 0.024607 is 20.4% of average load 0.120450 LDB: Average compute 0.001361 is 1.1% of average load 0.120450 LDB: TIME 17510.6 LOAD: AVG 0.12045 MAX 0.174439 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.352 MB LDB: TIME 17510.6 LOAD: AVG 0.12045 MAX 0.174439 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: TIME 17510.6 LOAD: AVG 0.12045 MAX 0.174439 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17510.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17510.7 PRESSURE: 6657000 -273.544 103.717 -101.537 103.716 97.639 10.4465 -101.539 10.4465 -74.3855 GPRESSURE: 6657000 -237.552 103.759 -228.959 29.5019 123.035 -41.4321 -114.592 22.0254 -49.0895 PRESSAVG: 6657000 8.01079 6.30212 -32.2934 6.3021 -27.3314 21.7688 -32.2934 21.7688 28.3155 GPRESSAVG: 6657000 7.93538 6.14578 -31.9571 6.41877 -27.4232 21.6688 -32.5109 21.4852 28.2722 TIMING: 6657000 CPU: 17508.9, 0.00262031/step Wall: 17508.9, 0.00262031/step, 2.43325 hours remaining, 211.382812 MB of memory in use. ENERGY: 6657000 700.6099 1888.7048 1837.3500 115.6273 -212669.6998 18204.4380 0.0000 0.0000 34625.8751 -155297.0947 299.7589 -189922.9698 -155211.5390 300.0052 -83.4302 -54.5355 562605.9307 2.9983 2.9281 PRESSURE: 6658000 -103.267 -171.484 -130.303 -171.484 59.3958 129.466 -130.302 129.465 60.3864 GPRESSURE: 6658000 -88.475 -156.842 -113.446 -125.623 44.9166 94.0255 -149.635 161.732 154.992 PRESSAVG: 6658000 -11.1602 20.6162 12.127 20.6162 -11.2723 16.97 12.127 16.97 27.3296 GPRESSAVG: 6658000 -11.3421 20.3109 12.258 20.4963 -11.0975 16.698 12.3923 16.8601 27.3794 TIMING: 6658000 CPU: 17511.5, 0.00261295/step Wall: 17511.5, 0.00261295/step, 2.42569 hours remaining, 211.585938 MB of memory in use. ENERGY: 6658000 624.5067 1870.3435 1835.9705 114.9624 -212500.7865 18063.4888 0.0000 0.0000 34562.6523 -155428.8623 299.2115 -189991.5147 -155338.0049 300.3118 5.5052 37.1445 563482.8841 1.6324 1.6466 PRESSURE: 6659000 -421.907 -3.92774 81.4926 -3.92822 -55.4195 -26.5253 81.4921 -26.5251 -129.166 GPRESSURE: 6659000 -345.652 -78.882 13.9909 63.7651 -58.3082 -136.371 153.818 -15.9539 -105.538 PRESSAVG: 6659000 -17.4798 -32.4552 2.25656 -32.4552 38.4586 1.83223 2.25656 1.83221 -29.9151 GPRESSAVG: 6659000 -17.2424 -32.3818 1.88456 -32.5173 38.6714 1.97866 2.64938 1.40833 -30.2058 TIMING: 6659000 CPU: 17514.1, 0.00261382/step Wall: 17514.1, 0.00261382/step, 2.42577 hours remaining, 211.585938 MB of memory in use. ENERGY: 6659000 598.1293 1861.2790 1872.5874 106.6972 -212861.4676 17935.8423 0.0000 0.0000 34521.0258 -155965.9065 298.8512 -190486.9323 -155868.5901 298.9920 -202.1643 -169.8326 561842.8941 -2.9788 -2.9256 PRESSURE: 6660000 149.079 27.945 -147.698 27.9453 192.808 134.083 -147.699 134.082 -34.7715 GPRESSURE: 6660000 148.793 42.3965 -167.973 -13.4559 232.424 141.018 -67.6176 83.4681 29.4538 PRESSAVG: 6660000 21.0103 -28.8264 30.0035 -28.8264 26.8808 -13.3774 30.0035 -13.3774 -18.7117 GPRESSAVG: 6660000 20.919 -28.9979 29.8724 -28.6047 26.7793 -13.4685 29.6185 -13.3198 -18.7513 TIMING: 6660000 CPU: 17516.7, 0.00260614/step Wall: 17516.7, 0.00260614/step, 2.41791 hours remaining, 211.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6660000 663.5413 1913.5735 1832.2890 116.7282 -212932.7545 18420.9991 0.0000 0.0000 34666.8801 -155318.7433 300.1138 -189985.6234 -155226.4448 299.8134 102.3718 136.8901 562327.5501 9.7265 9.6490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6660000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6660000 WRITING COORDINATES TO RESTART FILE AT STEP 6660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17520.9 LDB: ============== END OF LOAD BALANCING =============== 17520.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17520.9 LDB: ============= START OF LOAD BALANCING ============== 17521.2 LDB: Largest compute 5797 load 0.024651 is 20.5% of average load 0.120409 LDB: Average compute 0.001363 is 1.1% of average load 0.120409 LDB: TIME 17521.2 LOAD: AVG 0.120409 MAX 0.172195 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.672 MB LDB: TIME 17521.2 LOAD: AVG 0.120409 MAX 0.172195 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.672 MB LDB: TIME 17521.2 LOAD: AVG 0.120409 MAX 0.172195 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.672 MB LDB: ============== END OF LOAD BALANCING =============== 17521.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17521.2 PRESSURE: 6661000 71.7438 11.4924 -41.8282 11.4921 -131.547 -39.3301 -41.8281 -39.3273 -11.3686 GPRESSURE: 6661000 111.645 77.0128 -49.3047 76.3767 -108.146 -12.9206 -21.3978 -52.423 16.3877 PRESSAVG: 6661000 17.399 -25.6928 -22.9757 -25.6928 13.7329 1.54786 -22.9757 1.5479 -11.6119 GPRESSAVG: 6661000 17.4653 -25.338 -22.5723 -26.0379 13.5293 1.6004 -23.2226 1.57963 -11.4571 TIMING: 6661000 CPU: 17519.4, 0.00272865/step Wall: 17519.4, 0.00272865/step, 2.53082 hours remaining, 214.089844 MB of memory in use. ENERGY: 6661000 644.5896 1880.7514 1834.3267 112.1196 -212542.5884 18103.1171 0.0000 0.0000 34498.1509 -155469.5332 298.6531 -189967.6841 -155379.2954 300.4461 -23.7239 6.6291 563715.0036 6.5067 6.5125 PRESSURE: 6662000 -203.492 53.0192 -39.1298 53.0194 198.905 -16.5417 -39.1281 -16.5435 31.4252 GPRESSURE: 6662000 -171.499 99.2008 -17.4878 38.4077 279.269 70.2765 -40.7954 -102.397 12.366 PRESSAVG: 6662000 -5.73233 -31.5383 -1.76795 -31.5384 35.3714 -10.2729 -1.76798 -10.2729 -22.579 GPRESSAVG: 6662000 -5.74215 -31.707 -2.14242 -31.5488 35.7219 -10.1349 -1.62633 -10.2958 -22.7393 TIMING: 6662000 CPU: 17522, 0.00260822/step Wall: 17522, 0.00260822/step, 2.4184 hours remaining, 214.292969 MB of memory in use. ENERGY: 6662000 647.6958 1877.6275 1804.9636 98.1860 -212898.1367 18238.1218 0.0000 0.0000 34396.7819 -155834.7600 297.7756 -190231.5419 -155747.0264 299.9206 8.9462 40.0455 562737.1899 2.3534 2.4135 PRESSURE: 6663000 108.799 237.726 199.868 237.726 135.362 158.914 199.868 158.915 1.0095 GPRESSURE: 6663000 148.199 196.17 196.798 182.116 158.996 177.977 130.191 140.369 26.7257 PRESSAVG: 6663000 8.90725 -23.5217 21.761 -23.5217 -7.14144 -11.9553 21.761 -11.9554 -6.80724 GPRESSAVG: 6663000 8.64601 -23.6515 21.9775 -23.476 -7.28823 -11.5741 21.8256 -11.867 -6.74594 TIMING: 6663000 CPU: 17524.6, 0.00261425/step Wall: 17524.6, 0.00261425/step, 2.42327 hours remaining, 214.292969 MB of memory in use. ENERGY: 6663000 641.0686 1883.2861 1808.1528 107.6112 -213243.5734 18431.3980 0.0000 0.0000 34595.8463 -155776.2105 299.4989 -190372.0568 -155674.5388 299.0660 81.7233 111.3070 562538.9169 -1.6805 -1.7961 PRESSURE: 6664000 51.6053 -2.72113 -60.4149 -2.72211 -210.056 -124.799 -60.4151 -124.797 21.003 GPRESSURE: 6664000 49.608 -49.2744 -55.7998 79.9992 -154.656 -51.8426 -13.5984 -77.8706 92.104 PRESSAVG: 6664000 -2.28881 15.0295 23.1769 15.0295 15.901 -8.41581 23.1769 -8.41576 1.29884 GPRESSAVG: 6664000 -2.33248 15.1094 23.0116 15.1164 16.0022 -8.75459 23.7424 -8.49195 1.47684 TIMING: 6664000 CPU: 17527.2, 0.00259921/step Wall: 17527.2, 0.00259921/step, 2.4086 hours remaining, 214.292969 MB of memory in use. ENERGY: 6664000 652.5789 1925.5843 1823.7880 113.7774 -212833.8044 18074.1791 0.0000 0.0000 34629.4849 -155614.4118 299.7901 -190243.8967 -155525.3909 299.5461 -45.8158 -4.3146 561802.2419 4.9703 5.0489 LDB: ============= START OF LOAD BALANCING ============== 17531.4 LDB: ============== END OF LOAD BALANCING =============== 17531.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17531.4 LDB: ============= START OF LOAD BALANCING ============== 17531.6 LDB: Largest compute 5797 load 0.024641 is 20.5% of average load 0.120366 LDB: Average compute 0.001359 is 1.1% of average load 0.120366 LDB: TIME 17531.6 LOAD: AVG 0.120366 MAX 0.17193 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 17531.6 LOAD: AVG 0.120366 MAX 0.17193 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 17531.6 LOAD: AVG 0.120366 MAX 0.17193 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: ============== END OF LOAD BALANCING =============== 17531.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17531.7 PRESSURE: 6665000 -1.62696 26.8875 65.3032 26.8883 -101.959 -176.32 65.3031 -176.319 32.6167 GPRESSURE: 6665000 69.1075 -4.36208 6.30711 40.821 -98.374 -83.4499 115.963 -159.246 66.247 PRESSAVG: 6665000 -24.229 20.0443 16.2357 20.0443 17.201 -0.734941 16.2357 -0.734922 32.0686 GPRESSAVG: 6665000 -24.112 19.981 16.3365 19.9048 17.2588 -0.832713 16.1141 -0.4434 32.0452 TIMING: 6665000 CPU: 17529.9, 0.00262409/step Wall: 17529.9, 0.00262409/step, 2.43093 hours remaining, 211.890625 MB of memory in use. ENERGY: 6665000 619.7597 1854.1096 1832.4651 109.7412 -212989.6160 18204.8120 0.0000 0.0000 34465.4192 -155903.3092 298.3698 -190368.7284 -155803.9620 299.4117 -23.6564 12.3268 561858.4573 8.3469 8.3973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6665000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6665000 WRITING COORDINATES TO RESTART FILE AT STEP 6665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6666000 51.5752 -66.4451 -60.4201 -66.4447 57.0809 135.675 -60.4178 135.676 214.936 GPRESSURE: 6666000 74.2854 -56.2169 -61.17 -49.4856 74.021 115.83 -99.6709 207.668 276.388 PRESSAVG: 6666000 -11.8868 -17.6208 -4.50837 -17.6208 -1.79734 0.63093 -4.50837 0.630943 16.8384 GPRESSAVG: 6666000 -12.1919 -17.5787 -4.74031 -17.7031 -1.70835 1.02169 -4.19375 0.597286 17.0791 TIMING: 6666000 CPU: 17532.5, 0.00263084/step Wall: 17532.5, 0.00263084/step, 2.43645 hours remaining, 211.890625 MB of memory in use. ENERGY: 6666000 615.1243 1871.2092 1821.7024 106.7087 -213191.4704 18369.0439 0.0000 0.0000 34442.3469 -155965.3351 298.1700 -190407.6820 -155869.2968 298.2020 107.8639 141.5649 561426.9497 1.0514 1.0596 PRESSURE: 6667000 -367.267 164.919 60.1938 164.919 -205.047 192.667 60.1939 192.666 -221.585 GPRESSURE: 6667000 -378.008 153.974 39.0547 110.962 -153.977 150.151 169.489 202.128 -147.035 PRESSAVG: 6667000 2.49542 2.08148 20.4823 2.08151 19.2226 -0.873445 20.4823 -0.873427 -32.9186 GPRESSAVG: 6667000 2.59994 2.01149 20.1705 2.1225 18.8866 -0.913412 20.2459 -0.85695 -32.8037 TIMING: 6667000 CPU: 17535.1, 0.00260956/step Wall: 17535.1, 0.00260956/step, 2.41601 hours remaining, 211.890625 MB of memory in use. ENERGY: 6667000 626.1880 1867.2642 1822.6661 102.7750 -212267.4691 17725.4552 0.0000 0.0000 34383.8412 -155739.2794 297.6636 -190123.1206 -155645.3470 298.9693 -264.6329 -226.3403 562421.4246 -3.7335 -3.7724 PRESSURE: 6668000 -49.6496 35.0039 -66.8203 35.003 380.791 -15.3672 -66.8209 -15.366 -78.2541 GPRESSURE: 6668000 -19.7657 96.0319 -38.7614 17.0231 386.752 8.28057 -23.7355 32.0214 -7.32719 PRESSAVG: 6668000 -37.4815 4.64465 11.5408 4.6447 32.3329 24.6562 11.5409 24.6562 3.80562 GPRESSAVG: 6668000 -37.3739 5.1768 12.0278 4.26817 32.4241 24.6483 10.8462 24.3616 3.61312 TIMING: 6668000 CPU: 17537.7, 0.0026167/step Wall: 17537.7, 0.0026167/step, 2.4219 hours remaining, 211.890625 MB of memory in use. ENERGY: 6668000 587.1011 1878.2839 1841.0721 105.6923 -213216.0426 18191.3891 0.0000 0.0000 34646.3582 -155966.1458 299.9362 -190612.5040 -155871.8724 297.8356 84.2959 119.8863 562854.5698 -0.4476 -0.4455 LDB: ============= START OF LOAD BALANCING ============== 17541.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17541.9 LDB: =============== DONE WITH MIGRATION ================ 17541.9 LDB: ============= START OF LOAD BALANCING ============== 17542.1 LDB: Largest compute 5798 load 0.025835 is 21.5% of average load 0.120399 LDB: Average compute 0.001369 is 1.1% of average load 0.120399 LDB: TIME 17542.1 LOAD: AVG 0.120399 MAX 0.170347 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.348 MB LDB: TIME 17542.1 LOAD: AVG 0.120399 MAX 0.170347 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.348 MB LDB: TIME 17542.1 LOAD: AVG 0.120399 MAX 0.170347 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.348 MB LDB: ============== END OF LOAD BALANCING =============== 17542.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17542.1 PRESSURE: 6669000 -308.223 -42.0466 172.561 -42.0479 -318.215 -59.2689 172.561 -59.2704 -172.294 GPRESSURE: 6669000 -298.755 20.1761 230.398 -51.3371 -256.165 -102.954 179.85 -85.9597 -143.076 PRESSAVG: 6669000 -21.0569 29.6756 15.1079 29.6756 15.8354 -14.8877 15.1079 -14.8878 3.80358 GPRESSAVG: 6669000 -21.0939 29.407 15.2662 29.5805 16.1112 -14.8087 14.8729 -14.195 3.66318 TIMING: 6669000 CPU: 17540.3, 0.00262908/step Wall: 17540.3, 0.00262908/step, 2.43263 hours remaining, 211.378906 MB of memory in use. ENERGY: 6669000 649.8103 1894.8208 1813.9716 97.7475 -212137.1436 17772.1157 0.0000 0.0000 34468.4455 -155440.2321 298.3960 -189908.6776 -155350.7640 299.1759 -266.2439 -232.6651 561330.7917 -0.4726 -0.4398 PRESSURE: 6670000 233.75 72.0558 72.3071 72.0543 -166.901 -29.7407 72.3071 -29.7401 -100.947 GPRESSURE: 6670000 206.009 104.891 35.3949 62.5643 -91.9097 34.4348 74.7551 -29.0653 -52.2419 PRESSAVG: 6670000 16.035 2.05654 23.4923 2.0565 -26.1693 -25.7986 23.4923 -25.7985 15.1944 GPRESSAVG: 6670000 16.1076 2.26955 23.3504 2.3264 -26.3157 -25.9086 23.8418 -26.0919 15.3957 TIMING: 6670000 CPU: 17543, 0.00260848/step Wall: 17543, 0.00260848/step, 2.41284 hours remaining, 211.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6670000 645.9689 1800.8639 1824.7827 107.2859 -212778.3575 18139.0545 0.0000 0.0000 34645.4778 -155614.9237 299.9286 -190260.4016 -155513.1029 299.8129 -11.3660 20.6193 562559.0324 1.6867 1.7292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6670000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6670000 WRITING COORDINATES TO RESTART FILE AT STEP 6670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6671000 -208.085 9.65942 -10.7673 9.65944 -174.415 -28.5875 -10.7665 -28.5877 -404.28 GPRESSURE: 6671000 -209.429 -57.9405 25.9176 39.9711 -153.321 -123.157 34.3591 40.5143 -321.344 PRESSAVG: 6671000 28.6428 30.1607 7.36087 30.1607 -27.7264 -8.15868 7.36088 -8.15871 33.3202 GPRESSAVG: 6671000 28.8513 30.293 7.66541 29.9873 -27.9156 -8.08722 7.31425 -8.2518 33.2892 TIMING: 6671000 CPU: 17545.6, 0.00265613/step Wall: 17545.6, 0.00265613/step, 2.45618 hours remaining, 211.582031 MB of memory in use. ENERGY: 6671000 615.4574 1833.5182 1825.1640 99.4190 -212860.5738 17895.4454 0.0000 0.0000 34580.4074 -156011.1625 299.3652 -190591.5698 -155915.6485 299.0827 -262.2602 -228.0313 562901.8336 11.4122 11.4083 PRESSURE: 6672000 -53.6356 -130.025 -100.25 -130.025 -42.6844 51.6883 -100.25 51.6885 -118.333 GPRESSURE: 6672000 37.8731 -135.652 -54.7224 -127.091 -27.0358 31.5642 6.01061 27.5127 -115.528 PRESSAVG: 6672000 -2.84091 -28.3617 -17.4881 -28.3617 -6.7759 -4.3296 -17.4881 -4.32961 27.2913 GPRESSAVG: 6672000 -3.04861 -29.03 -17.3051 -27.644 -6.87105 -4.43482 -17.0738 -4.07828 27.4606 TIMING: 6672000 CPU: 17548.2, 0.00260738/step Wall: 17548.2, 0.00260738/step, 2.41038 hours remaining, 211.582031 MB of memory in use. ENERGY: 6672000 579.4500 1828.3150 1832.0479 102.7225 -213408.7339 18201.6876 0.0000 0.0000 34690.3842 -156174.1267 300.3173 -190864.5109 -156078.2890 297.8644 -71.5509 -34.8969 562016.0808 5.8915 5.8470 LDB: ============= START OF LOAD BALANCING ============== 17552.4 LDB: ============== END OF LOAD BALANCING =============== 17552.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17552.4 LDB: ============= START OF LOAD BALANCING ============== 17552.6 LDB: Largest compute 5797 load 0.025036 is 20.8% of average load 0.120403 LDB: Average compute 0.001362 is 1.1% of average load 0.120403 LDB: TIME 17552.6 LOAD: AVG 0.120403 MAX 0.173128 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 17552.6 LOAD: AVG 0.120403 MAX 0.173128 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 17552.6 LOAD: AVG 0.120403 MAX 0.173128 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: ============== END OF LOAD BALANCING =============== 17552.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17552.6 PRESSURE: 6673000 -27.4423 198.653 -146.423 198.652 -95.0633 -35.1192 -146.423 -35.1196 17.7066 GPRESSURE: 6673000 14.4767 211.352 -138.615 159.228 -71.6253 -11.5408 -53.0244 38.9255 52.2272 PRESSAVG: 6673000 -52.3623 9.90022 1.46185 9.9002 26.3151 19.5154 1.46185 19.5154 14.0344 GPRESSAVG: 6673000 -52.4133 10.4049 1.24266 9.40029 26.4567 19.2038 1.41709 19.7967 13.8631 TIMING: 6673000 CPU: 17550.8, 0.00262302/step Wall: 17550.8, 0.00262302/step, 2.42411 hours remaining, 212.160156 MB of memory in use. ENERGY: 6673000 605.6264 1844.1385 1837.3918 91.9014 -212901.4336 17973.6984 0.0000 0.0000 34458.9974 -156089.6797 298.3142 -190548.6771 -155992.6893 298.6424 -34.9330 -1.6405 561399.2412 -4.0043 -4.0312 PRESSURE: 6674000 62.5625 -63.3713 -37.4296 -63.3713 -34.9268 -114.061 -37.429 -114.062 -28.6046 GPRESSURE: 6674000 117.159 10.4169 104.317 -51.3587 -10.8676 -91.8132 -18.3493 -164.876 -4.04899 PRESSAVG: 6674000 4.23378 27.8247 23.9125 27.8246 -18.5134 -6.55101 23.9125 -6.55101 35.1486 GPRESSAVG: 6674000 4.23643 27.5857 23.5509 28.2615 -18.4249 -6.48082 23.8761 -6.85521 35.332 TIMING: 6674000 CPU: 17553.4, 0.00260487/step Wall: 17553.4, 0.00260487/step, 2.40661 hours remaining, 212.160156 MB of memory in use. ENERGY: 6674000 583.0164 1888.9351 1841.8325 97.3149 -212938.3576 18166.0945 0.0000 0.0000 34462.3078 -155898.8564 298.3428 -190361.1642 -155815.0499 298.0850 -0.3230 34.0808 563101.2916 6.9563 7.0478 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6675000 WRITING COORDINATES TO RESTART FILE AT STEP 6675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6675000 -73.1139 -146.558 114.722 -146.557 192.689 99.7282 114.723 99.7283 -220.776 GPRESSURE: 6675000 -26.5433 -38.8944 130.42 -135.019 210.296 91.6715 73.1912 102.329 -188.4 PRESSAVG: 6675000 -20.3913 -16.6115 -0.587855 -16.6115 27.5696 -10.4126 -0.587826 -10.4126 -16.6779 GPRESSAVG: 6675000 -20.3111 -16.1988 -0.376488 -16.988 27.227 -9.88788 -0.505816 -10.7674 -16.5294 TIMING: 6675000 CPU: 17556.3, 0.00287643/step Wall: 17556.3, 0.00287643/step, 2.6567 hours remaining, 212.160156 MB of memory in use. ENERGY: 6675000 659.1438 1870.9615 1822.8446 114.8300 -212768.9263 18169.1961 0.0000 0.0000 34573.9975 -155557.9527 299.3098 -190131.9503 -155458.7614 299.0090 -33.7336 -1.5493 562923.8798 -3.1665 -3.2045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6675000 PRESSURE: 6676000 396.024 66.389 -153.633 66.3899 176.669 -183.638 -153.635 -183.637 7.29614 GPRESSURE: 6676000 381.647 89.7729 -109.257 38.6399 284.665 -168.607 -100.101 -110.617 7.24415 PRESSAVG: 6676000 54.3594 10.0449 28.7179 10.0449 28.7753 3.37105 28.718 3.37106 -65.6102 GPRESSAVG: 6676000 54.2343 9.95133 28.9489 10.6162 28.8514 2.86196 28.9786 3.74077 -65.5909 TIMING: 6676000 CPU: 17558.9, 0.00260868/step Wall: 17558.9, 0.00260868/step, 2.40868 hours remaining, 212.160156 MB of memory in use. ENERGY: 6676000 619.2798 1854.2726 1816.3096 105.5241 -213161.2851 18376.7764 0.0000 0.0000 34606.6652 -155782.4574 299.5926 -190389.1226 -155689.0321 299.6970 193.3297 224.5189 561065.1402 5.8415 5.8316 LDB: ============= START OF LOAD BALANCING ============== 17563.1 LDB: ============== END OF LOAD BALANCING =============== 17563.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17563.1 LDB: ============= START OF LOAD BALANCING ============== 17563.3 LDB: Largest compute 5797 load 0.024814 is 20.6% of average load 0.120450 LDB: Average compute 0.001360 is 1.1% of average load 0.120450 LDB: TIME 17563.3 LOAD: AVG 0.12045 MAX 0.169428 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 17563.3 LOAD: AVG 0.12045 MAX 0.169428 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 17563.3 LOAD: AVG 0.12045 MAX 0.169428 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 17563.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17563.3 PRESSURE: 6677000 34.0163 54.2999 -25.9965 54.3004 -91.655 155.021 -25.9973 155.02 43.417 GPRESSURE: 6677000 6.95574 83.1467 -92.7728 81.8474 -5.43292 191.112 -33.4699 82.8106 86.0534 PRESSAVG: 6677000 -33.4817 8.68524 4.86302 8.68528 24.1302 -24.1362 4.86299 -24.1362 11.1086 GPRESSAVG: 6677000 -33.3178 8.615 4.71299 8.26223 24.1583 -23.9 4.858 -24.4761 10.7818 TIMING: 6677000 CPU: 17561.5, 0.00261263/step Wall: 17561.5, 0.00261263/step, 2.41161 hours remaining, 211.636719 MB of memory in use. ENERGY: 6677000 618.5046 1834.4215 1829.2069 117.4227 -213148.8666 18201.9341 0.0000 0.0000 34545.3865 -156001.9903 299.0621 -190547.3768 -155909.5769 298.7150 -4.7405 29.1921 562161.9734 0.5857 0.5408 PRESSURE: 6678000 -242.985 52.3152 71.1281 52.3155 96.9181 42.6731 71.1267 42.6724 108.58 GPRESSURE: 6678000 -199.843 9.46731 27.0699 75.6734 130.704 87.9182 78.4916 43.672 127.455 PRESSAVG: 6678000 5.02107 38.2765 22.4333 38.2765 11.1252 23.4936 22.4333 23.4936 -10.5601 GPRESSAVG: 6678000 4.93166 38.4278 22.3685 38.3637 11.1907 23.3981 22.4064 24.048 -10.6113 TIMING: 6678000 CPU: 17564.1, 0.00260179/step Wall: 17564.1, 0.00260179/step, 2.40088 hours remaining, 212.097656 MB of memory in use. ENERGY: 6678000 625.6629 1851.5375 1849.4227 116.6979 -212661.7278 18025.7773 0.0000 0.0000 34452.5111 -155740.1184 298.2580 -190192.6295 -155647.2885 298.6256 -12.4959 19.4386 561785.2485 1.8621 1.8370 PRESSURE: 6679000 -328.234 -19.9834 -77.2415 -19.9827 23.6785 -106.112 -77.2418 -106.111 -98.0204 GPRESSURE: 6679000 -315.701 17.3028 -67.0422 -80.8393 98.914 -94.2263 -140.358 -56.1936 -85.0498 PRESSAVG: 6679000 -3.03771 -27.009 -28.0321 -27.0089 -2.7126 3.07785 -28.0321 3.07786 0.0220016 GPRESSAVG: 6679000 -3.07172 -26.8034 -28.0093 -26.8604 -2.63331 3.23112 -28.1059 2.86841 0.182206 TIMING: 6679000 CPU: 17566.7, 0.00260486/step Wall: 17566.7, 0.00260486/step, 2.40298 hours remaining, 212.097656 MB of memory in use. ENERGY: 6679000 627.6417 1838.0060 1835.5262 108.4869 -213137.4220 18030.4038 0.0000 0.0000 34564.9723 -156132.3852 299.2316 -190697.3575 -156038.8116 298.5605 -134.1919 -100.6122 562241.3133 -1.9094 -1.8409 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6680000 WRITING COORDINATES TO RESTART FILE AT STEP 6680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6680000 -21.3315 -20.3161 -31.6438 -20.3171 -339.921 38.3259 -31.6444 38.3276 -162.005 GPRESSURE: 6680000 -34.7164 -93.2851 -11.0767 45.558 -283.006 53.5929 -54.042 70.0873 -107.757 PRESSAVG: 6680000 20.0861 -9.08901 30.8482 -9.08901 -2.94746 15.4512 30.8482 15.4513 -22.1065 GPRESSAVG: 6680000 19.9736 -9.64589 31.2794 -8.92802 -2.94525 15.7776 31.09 15.4826 -21.8557 TIMING: 6680000 CPU: 17569.4, 0.00262821/step Wall: 17569.4, 0.00262821/step, 2.42379 hours remaining, 212.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6680000 638.7775 1912.9801 1843.1512 109.5819 -212716.3950 17861.3214 0.0000 0.0000 34463.7278 -155886.8552 298.3551 -190350.5830 -155794.6893 298.6737 -174.4190 -141.8267 563045.2413 -1.6560 -1.6091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6680000 LDB: ============= START OF LOAD BALANCING ============== 17573.5 LDB: ============== END OF LOAD BALANCING =============== 17573.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17573.5 LDB: ============= START OF LOAD BALANCING ============== 17573.8 LDB: Largest compute 5797 load 0.025037 is 20.8% of average load 0.120409 LDB: Average compute 0.001359 is 1.1% of average load 0.120409 LDB: TIME 17573.8 LOAD: AVG 0.120409 MAX 0.170942 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 17573.8 LOAD: AVG 0.120409 MAX 0.170942 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 17573.8 LOAD: AVG 0.120409 MAX 0.170942 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17573.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17573.8 PRESSURE: 6681000 -286.967 -19.3144 -111.103 -19.3153 -264.889 17.191 -111.103 17.1902 6.89329 GPRESSURE: 6681000 -232.892 -114.618 -146.686 61.7418 -255.43 2.1589 -38.1338 -39.1654 40.2836 PRESSAVG: 6681000 -23.5896 5.28033 6.46738 5.28035 -29.1114 12.8862 6.46739 12.8862 23.421 GPRESSAVG: 6681000 -23.5504 5.87237 6.17775 5.17992 -29.3435 12.5457 6.26467 12.6312 23.3629 TIMING: 6681000 CPU: 17572, 0.00262518/step Wall: 17572, 0.00262518/step, 2.42027 hours remaining, 212.550781 MB of memory in use. ENERGY: 6681000 624.0934 1900.9510 1843.0245 106.3507 -212653.8040 17915.4311 0.0000 0.0000 34662.7268 -155601.2265 300.0779 -190263.9533 -155511.5069 299.4402 -181.6541 -149.3463 561925.4766 -9.7600 -9.8437 PRESSURE: 6682000 -298.179 -19.5532 156.453 -19.5525 -200.4 21.8618 156.453 21.8608 -99.0982 GPRESSURE: 6682000 -202.952 -26.8757 77.8185 78.7552 -249.336 -36.3166 238.211 100.85 -55.8344 PRESSAVG: 6682000 38.44 16.5054 20.2687 16.5054 -14.9531 12.3387 20.2687 12.3387 -8.05479 GPRESSAVG: 6682000 38.4589 15.6686 20.2557 16.8282 -14.8887 12.5923 20.4888 12.2417 -8.17496 TIMING: 6682000 CPU: 17574.6, 0.00260502/step Wall: 17574.6, 0.00260502/step, 2.40096 hours remaining, 212.753906 MB of memory in use. ENERGY: 6682000 692.5904 1846.5883 1835.3939 104.6716 -212655.2532 17932.7900 0.0000 0.0000 34928.2747 -155314.9443 302.3768 -190243.2190 -155218.3351 300.2043 -199.2259 -169.3741 562495.9244 5.1440 5.1317 PRESSURE: 6683000 -238.065 -124.155 -60.7235 -124.154 -74.7143 32.2019 -60.7239 32.2018 -46.6349 GPRESSURE: 6683000 -231.682 -124.433 -25.9499 -124.365 -30.9342 69.6294 -78.8854 -38.7057 -6.6699 PRESSAVG: 6683000 3.39075 -1.093 18.8019 -1.09304 -14.2406 -6.00642 18.8019 -6.00642 17.0087 GPRESSAVG: 6683000 3.52626 -1.05865 19.0168 -1.27446 -14.0951 -5.97953 18.4685 -6.05747 16.8746 TIMING: 6683000 CPU: 17577.2, 0.00260051/step Wall: 17577.2, 0.00260051/step, 2.39608 hours remaining, 212.753906 MB of memory in use. ENERGY: 6683000 636.4358 1847.1364 1834.0054 111.6150 -211929.4410 17636.8256 0.0000 0.0000 34559.0392 -155304.3835 299.1803 -189863.4228 -155208.7498 300.3828 -119.8049 -89.7619 562550.3613 2.0529 2.1019 PRESSURE: 6684000 -83.4035 4.33354 -30.7768 4.33406 -176.244 -102.552 -30.7761 -102.552 -99.8184 GPRESSURE: 6684000 -81.9475 -11.2346 -29.8775 20.871 -123.316 -161.164 -25.2666 -132.9 -61.7487 PRESSAVG: 6684000 -16.9337 -40.4226 7.94783 -40.4226 18.8983 -11.0988 7.94783 -11.0989 4.35775 GPRESSAVG: 6684000 -17.1923 -40.2129 7.69181 -40.4568 19.0718 -11.333 8.19432 -11.0834 4.403 TIMING: 6684000 CPU: 17579.8, 0.00260492/step Wall: 17579.8, 0.00260492/step, 2.39943 hours remaining, 212.753906 MB of memory in use. ENERGY: 6684000 701.7769 1904.0912 1833.8667 109.5414 -212684.4080 18142.1404 0.0000 0.0000 34555.2321 -155437.7593 299.1473 -189992.9914 -155342.9384 300.0423 -119.8221 -89.0041 562935.9974 2.1074 2.0942 LDB: ============= START OF LOAD BALANCING ============== 17584 LDB: ============== END OF LOAD BALANCING =============== 17584 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17584 LDB: ============= START OF LOAD BALANCING ============== 17584.2 LDB: Largest compute 5797 load 0.023402 is 19.4% of average load 0.120357 LDB: Average compute 0.001366 is 1.1% of average load 0.120357 LDB: TIME 17584.2 LOAD: AVG 0.120357 MAX 0.170975 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 17584.2 LOAD: AVG 0.120357 MAX 0.170975 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 17584.2 LOAD: AVG 0.120357 MAX 0.170975 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: ============== END OF LOAD BALANCING =============== 17584.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17584.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6685000 WRITING COORDINATES TO RESTART FILE AT STEP 6685000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6685000 -131.14 -92.6532 -35.5932 -92.6522 -418.321 80.3327 -35.5936 80.3332 -204.442 GPRESSURE: 6685000 -180.547 -39.6399 -66.867 -211.373 -322.143 123.817 -33.1262 92.4291 -140.667 PRESSAVG: 6685000 16.5871 -32.2829 34.7699 -32.2829 4.65035 -29.3226 34.7699 -29.3226 -35.7484 GPRESSAVG: 6685000 16.8201 -32.297 34.5204 -32.7273 4.70688 -29.1659 34.8722 -28.9676 -36.1405 TIMING: 6685000 CPU: 17582.5, 0.00266338/step Wall: 17582.5, 0.00266338/step, 2.45253 hours remaining, 210.746094 MB of memory in use. ENERGY: 6685000 660.6152 1894.5125 1837.6857 99.1679 -212447.5528 17868.3666 0.0000 0.0000 34873.4813 -155213.7236 301.9024 -190087.2049 -155122.9007 300.4726 -251.3012 -214.4525 564122.9302 -4.8370 -4.8712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6685000 WRITING VELOCITIES TO RESTART FILE AT STEP 6685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6686000 -104.897 -94.6757 -6.6286 -94.6766 -126.158 224.175 -6.62838 224.178 128.226 GPRESSURE: 6686000 -83.7846 -84.1497 30.1199 -100.811 -73.2963 247.231 -52.6537 181.78 157.927 PRESSAVG: 6686000 37.6541 50.2912 -6.70029 50.2912 -36.4601 -43.2632 -6.70032 -43.2631 -10.0352 GPRESSAVG: 6686000 37.4927 50.2547 -6.76886 50.3405 -36.3513 -43.2552 -6.96762 -43.766 -10.1314 TIMING: 6686000 CPU: 17585.1, 0.00260823/step Wall: 17585.1, 0.00260823/step, 2.40102 hours remaining, 210.746094 MB of memory in use. ENERGY: 6686000 642.7980 1898.2786 1851.3350 102.0949 -212689.0240 18146.0478 0.0000 0.0000 34696.1988 -155352.2708 300.3677 -190048.4697 -155253.3347 300.2574 -34.2764 0.2820 562914.5854 -2.9471 -2.9967 PRESSURE: 6687000 11.1037 -20.4834 -14.848 -20.4823 139.638 5.476 -14.8474 5.47459 -138.263 GPRESSURE: 6687000 57.9661 -12.5305 5.5755 -37.1741 204.43 58.9187 28.025 32.0769 -155.985 PRESSAVG: 6687000 -6.62555 -15.9199 34.4473 -15.9199 10.681 7.44371 34.4473 7.44371 -9.41557 GPRESSAVG: 6687000 -6.91304 -15.6277 34.3255 -15.9261 10.573 7.56642 34.5198 7.49642 -9.05814 TIMING: 6687000 CPU: 17587.7, 0.00260384/step Wall: 17587.7, 0.00260384/step, 2.39625 hours remaining, 210.746094 MB of memory in use. ENERGY: 6687000 612.3284 1862.2345 1823.3066 106.3543 -212598.9634 18122.9310 0.0000 0.0000 34693.7854 -155378.0232 300.3468 -190071.8086 -155281.3524 300.6789 4.1597 35.4703 563775.8078 -1.7867 -1.7994 PRESSURE: 6688000 56.8701 5.09292 -16.867 5.09207 -98.9346 -73.5351 -16.8679 -73.5352 14.2614 GPRESSURE: 6688000 87.8838 64.6232 33.552 109.333 -55.9064 -141.6 -46.4087 -18.9425 35.2143 PRESSAVG: 6688000 -3.408 -10.1407 2.84254 -10.1407 -8.44112 -13.3022 2.84252 -13.3023 9.36518 GPRESSAVG: 6688000 -3.30481 -10.5372 3.25069 -10.131 -8.40892 -13.6096 2.24454 -13.1239 9.25638 TIMING: 6688000 CPU: 17590.3, 0.00261115/step Wall: 17590.3, 0.00261115/step, 2.40226 hours remaining, 210.746094 MB of memory in use. ENERGY: 6688000 638.7281 1872.3422 1837.8833 112.0385 -212857.4960 18025.7327 0.0000 0.0000 34495.6266 -155875.1446 298.6313 -190370.7712 -155791.8924 299.2641 -9.2677 22.3972 561754.4835 -0.8280 -0.8191 LDB: ============= START OF LOAD BALANCING ============== 17594.4 LDB: ============== END OF LOAD BALANCING =============== 17594.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17594.4 LDB: ============= START OF LOAD BALANCING ============== 17594.7 LDB: Largest compute 5797 load 0.022199 is 18.4% of average load 0.120401 LDB: Average compute 0.001367 is 1.1% of average load 0.120401 LDB: TIME 17594.7 LOAD: AVG 0.120401 MAX 0.171074 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 17594.7 LOAD: AVG 0.120401 MAX 0.171074 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 17594.7 LOAD: AVG 0.120401 MAX 0.171074 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17594.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17594.7 PRESSURE: 6689000 -252.922 121.208 95.8346 121.209 20.848 -9.11529 95.8342 -9.11428 -161.749 GPRESSURE: 6689000 -168.11 101.637 130.331 81.8839 47.7242 -37.395 89.3574 63.0041 -174.19 PRESSAVG: 6689000 21.0765 15.9641 3.22359 15.964 -3.03733 13.8697 3.22359 13.8697 -26.9285 GPRESSAVG: 6689000 21.2021 15.7834 3.26807 16.3269 -3.32117 14.2386 3.66126 13.6703 -26.8189 TIMING: 6689000 CPU: 17592.9, 0.00261905/step Wall: 17592.9, 0.00261905/step, 2.4088 hours remaining, 210.820312 MB of memory in use. ENERGY: 6689000 667.0416 1856.9331 1830.3334 106.6934 -212710.7037 17936.6367 0.0000 0.0000 34393.9690 -155919.0965 297.7512 -190313.0656 -155832.5989 298.7199 -131.2744 -98.1919 562773.0533 -2.9631 -2.9793 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6690000 WRITING COORDINATES TO RESTART FILE AT STEP 6690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6690000 -233.82 -34.0834 -42.7688 -34.0842 -225.64 -169.94 -42.7674 -169.94 -259.059 GPRESSURE: 6690000 -235.853 -1.94428 15.3327 -9.581 -169.472 -252.515 -61.0948 -41.7532 -199.047 PRESSAVG: 6690000 -16.6671 -32.8766 -5.5798 -32.8766 22.937 -31.3367 -5.57975 -31.3367 10.3855 GPRESSAVG: 6690000 -16.711 -32.7016 -5.8774 -33.0731 22.9163 -31.8844 -5.2199 -30.6497 10.4179 TIMING: 6690000 CPU: 17595.5, 0.0026211/step Wall: 17595.5, 0.0026211/step, 2.40996 hours remaining, 211.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6690000 627.6110 1901.2449 1850.9520 113.6733 -212751.9561 17960.0577 0.0000 0.0000 34400.6333 -155897.7839 297.8089 -190298.4173 -155809.8765 298.4745 -239.5065 -201.4573 563963.4686 5.5518 5.5411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6690000 PRESSURE: 6691000 -34.7503 -103.61 42.0553 -103.609 -23.1432 13.9852 42.0564 13.9851 340.585 GPRESSURE: 6691000 -18.8134 -148.058 113.76 -104.579 35.803 55.8722 -10.9582 -18.938 358.053 PRESSAVG: 6691000 -15.0628 11.6555 15.8822 11.6556 -10.1068 -11.2938 15.8822 -11.2937 11.838 GPRESSAVG: 6691000 -15.3531 11.7182 15.7804 11.356 -9.95384 -10.762 15.8399 -11.8362 11.7133 TIMING: 6691000 CPU: 17598.1, 0.00260873/step Wall: 17598.1, 0.00260873/step, 2.39786 hours remaining, 211.019531 MB of memory in use. ENERGY: 6691000 633.5892 1874.3907 1867.8812 115.6126 -213315.6380 18493.9241 0.0000 0.0000 34585.8824 -155744.3576 299.4126 -190330.2401 -155656.7679 298.6132 94.2304 125.0143 562668.1034 -4.4439 -4.5312 PRESSURE: 6692000 -54.183 -161.335 214.574 -161.335 -88.5831 -43.1037 214.574 -43.1044 40.6786 GPRESSURE: 6692000 -21.8118 -85.2231 151.752 -152.009 -47.4065 -6.21214 280.436 42.1568 62.3704 PRESSAVG: 6692000 34.6996 -31.8931 -1.64554 -31.8931 -20.906 -8.20236 -1.64554 -8.20235 -7.22818 GPRESSAVG: 6692000 34.7643 -31.5803 -1.29373 -31.7498 -20.9434 -8.38405 -1.33949 -7.83956 -7.43435 TIMING: 6692000 CPU: 17600.8, 0.00260748/step Wall: 17600.8, 0.00260748/step, 2.39598 hours remaining, 211.019531 MB of memory in use. ENERGY: 6692000 650.8105 1878.9675 1804.5342 107.0891 -213163.1516 18455.4887 0.0000 0.0000 34346.0280 -155920.2337 297.3362 -190266.2617 -155825.4011 298.9867 -34.0292 -2.2826 563044.2756 2.1885 2.1289 LDB: ============= START OF LOAD BALANCING ============== 17604.9 LDB: ============== END OF LOAD BALANCING =============== 17604.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17604.9 LDB: ============= START OF LOAD BALANCING ============== 17605.2 LDB: Largest compute 5797 load 0.022130 is 18.4% of average load 0.120444 LDB: Average compute 0.001362 is 1.1% of average load 0.120444 LDB: TIME 17605.2 LOAD: AVG 0.120444 MAX 0.170465 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 17605.2 LOAD: AVG 0.120444 MAX 0.170465 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 17605.2 LOAD: AVG 0.120444 MAX 0.170465 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17605.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17605.2 PRESSURE: 6693000 47.2548 19.5113 13.792 19.5107 136.043 -73.9733 13.7921 -73.9736 206.587 GPRESSURE: 6693000 101.4 -26.1387 46.6751 36.7122 166.549 -21.5479 64.4501 -100.462 219.426 PRESSAVG: 6693000 10.7888 -2.12913 16.5534 -2.12909 -11.8255 9.70277 16.5534 9.70278 17.7615 GPRESSAVG: 6693000 11.0138 -2.30406 16.7626 -2.09299 -12.1299 9.74215 16.0112 9.75709 17.8763 TIMING: 6693000 CPU: 17603.4, 0.00261859/step Wall: 17603.4, 0.00261859/step, 2.40547 hours remaining, 214.480469 MB of memory in use. ENERGY: 6693000 689.4713 1869.2853 1842.4175 106.7089 -213025.2969 18307.3683 0.0000 0.0000 34444.7595 -155765.2861 298.1909 -190210.0455 -155670.6304 298.5474 129.9615 162.4585 561400.1682 5.5749 5.5867 PRESSURE: 6694000 -202.064 -72.0496 -0.735605 -72.0488 -117.198 -18.8338 -0.73535 -18.8345 32.8039 GPRESSURE: 6694000 -221.197 -9.35187 -7.89221 -44.4441 4.74922 37.5032 -15.4666 -46.8211 36.8471 PRESSAVG: 6694000 33.5138 5.19965 17.2547 5.19965 -17.8462 -4.62795 17.2546 -4.62797 -24.6444 GPRESSAVG: 6694000 33.6166 5.01108 17.0927 5.08666 -18.0109 -4.99507 17.4093 -4.8852 -24.2705 TIMING: 6694000 CPU: 17606, 0.00260675/step Wall: 17606, 0.00260675/step, 2.39387 hours remaining, 214.488281 MB of memory in use. ENERGY: 6694000 616.1878 1851.2775 1825.2830 109.6352 -212346.5072 17769.5318 0.0000 0.0000 34472.5115 -155702.0803 298.4312 -190174.5918 -155599.7551 299.6908 -95.4861 -59.8670 561802.2672 -2.9923 -2.8883 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6695000 WRITING COORDINATES TO RESTART FILE AT STEP 6695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6695000 82.3985 11.2596 26.1931 11.2596 -41.8023 117.19 26.1934 117.191 -45.0129 GPRESSURE: 6695000 147.226 -1.63729 18.1589 64.601 -11.2597 124.637 44.7988 171.512 -29.6246 PRESSAVG: 6695000 8.92521 4.20279 -14.1248 4.20276 -17.6985 4.82309 -14.1248 4.8231 14.925 GPRESSAVG: 6695000 8.83125 4.14686 -14.2176 4.43228 -17.6485 4.96638 -14.2565 4.92416 15.0687 TIMING: 6695000 CPU: 17608.6, 0.00261843/step Wall: 17608.6, 0.00261843/step, 2.40387 hours remaining, 214.488281 MB of memory in use. ENERGY: 6695000 622.4170 1844.1947 1819.9834 105.3674 -212979.7162 18091.8948 0.0000 0.0000 34572.0088 -155923.8502 299.2925 -190495.8590 -155828.4468 298.9001 -1.4722 35.4473 562002.9030 2.0506 2.0838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6695000 PRESSURE: 6696000 -330.88 92.4352 42.6366 92.4338 5.45382 -38.8382 42.6373 -38.8391 -120.454 GPRESSURE: 6696000 -317.837 28.7198 66.8883 166.304 71.531 -97.5906 68.7252 -23.3273 -107.403 PRESSAVG: 6696000 -10.0501 -29.66 -1.17532 -29.66 23.8531 -32.9535 -1.17537 -32.9535 -7.05965 GPRESSAVG: 6696000 -9.92992 -29.6025 -1.75502 -29.5035 23.9998 -33.5791 -0.491474 -32.5683 -7.13187 TIMING: 6696000 CPU: 17611.2, 0.00260178/step Wall: 17611.2, 0.00260178/step, 2.38786 hours remaining, 214.488281 MB of memory in use. ENERGY: 6696000 628.8830 1857.8251 1822.1544 99.7080 -212994.4418 18204.6703 0.0000 0.0000 34470.1343 -155911.0666 298.4106 -190381.2010 -155811.6411 299.0570 -148.6267 -117.9028 564178.0708 2.2478 2.3127 LDB: ============= START OF LOAD BALANCING ============== 17615.3 LDB: ============== END OF LOAD BALANCING =============== 17615.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17615.3 LDB: ============= START OF LOAD BALANCING ============== 17615.6 LDB: Largest compute 5797 load 0.024926 is 20.7% of average load 0.120438 LDB: Average compute 0.001365 is 1.1% of average load 0.120438 LDB: TIME 17615.6 LOAD: AVG 0.120438 MAX 0.169274 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.812 MB LDB: TIME 17615.6 LOAD: AVG 0.120438 MAX 0.169274 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 17615.6 LOAD: AVG 0.120438 MAX 0.169274 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17615.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17615.6 PRESSURE: 6697000 -327.992 36.8219 -164.475 36.8225 -143.042 9.97891 -164.476 9.97958 -259.756 GPRESSURE: 6697000 -304.187 47.8675 -219.234 36.2441 -144.736 45.7323 -113.4 -28.2971 -181.057 PRESSAVG: 6697000 -49.8569 -22.8093 24.7885 -22.8093 39.5421 0.737594 24.7885 0.737589 26.5668 GPRESSAVG: 6697000 -49.4731 -23.201 25.1945 -22.9437 39.6359 0.762624 24.3327 0.48399 26.2579 TIMING: 6697000 CPU: 17613.8, 0.0026239/step Wall: 17613.8, 0.0026239/step, 2.40743 hours remaining, 213.062500 MB of memory in use. ENERGY: 6697000 638.6703 1901.6648 1833.6490 100.7563 -212785.5451 17879.3536 0.0000 0.0000 34702.7404 -155728.7106 300.4243 -190431.4511 -155637.7040 299.1000 -243.5965 -209.9932 563155.8302 5.4173 5.4736 PRESSURE: 6698000 170.387 -26.3985 102.231 -26.3977 27.9956 -9.31136 102.231 -9.31027 110.036 GPRESSURE: 6698000 153.656 -59.2659 174.072 6.17583 83.3059 -73.5142 32.6202 45.1261 184.887 PRESSAVG: 6698000 27.4254 7.04846 4.98883 7.04843 -11.2344 -11.5787 4.9888 -11.5788 1.33466 GPRESSAVG: 6698000 27.1005 7.63282 5.00939 6.96409 -11.6408 -11.5357 5.05978 -11.8032 1.80147 TIMING: 6698000 CPU: 17616.4, 0.00260901/step Wall: 17616.4, 0.00260901/step, 2.39304 hours remaining, 213.132812 MB of memory in use. ENERGY: 6698000 653.6869 1912.0147 1831.9194 102.3182 -212973.0284 18269.0683 0.0000 0.0000 34496.2736 -155707.7473 298.6369 -190204.0210 -155609.4322 299.7063 102.8064 140.6160 560927.5071 5.8419 5.7537 PRESSURE: 6699000 190.723 -118.364 65.2527 -118.364 206.913 -117.76 65.2526 -117.762 45.9531 GPRESSURE: 6699000 217.629 -76.3103 -29.9194 -54.622 210.375 -56.1406 173.911 -121.422 113.237 PRESSAVG: 6699000 -4.20574 19.8312 -7.56049 19.8312 -2.20266 -7.71585 -7.56048 -7.71587 6.0427 GPRESSAVG: 6699000 -3.83799 19.4449 -7.32626 20.0724 -1.97577 -7.66563 -7.22523 -7.53385 5.72727 TIMING: 6699000 CPU: 17619, 0.00260782/step Wall: 17619, 0.00260782/step, 2.39123 hours remaining, 213.132812 MB of memory in use. ENERGY: 6699000 644.5124 1893.1475 1828.0978 102.8716 -213455.6202 18638.6688 0.0000 0.0000 34517.0880 -155831.2342 298.8171 -190348.3221 -155735.0165 299.4623 147.8630 180.4138 561068.2416 -0.1219 -0.0288 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6700000 WRITING COORDINATES TO RESTART FILE AT STEP 6700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6700000 243.636 -10.0677 137.45 -10.0675 -44.8127 145.844 137.449 145.843 -52.6418 GPRESSURE: 6700000 282.532 -50.2736 164.478 14.2764 -39.8207 69.4496 92.3039 158.52 0.659455 PRESSAVG: 6700000 -33.1392 -7.81289 18.0948 -7.8129 18.4296 -31.463 18.0948 -31.4631 12.5913 GPRESSAVG: 6700000 -33.3304 -8.12585 17.9731 -7.77622 18.5317 -31.6039 17.686 -31.6008 12.7845 TIMING: 6700000 CPU: 17622.1, 0.00307704/step Wall: 17622.1, 0.00307704/step, 2.82062 hours remaining, 213.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6700000 587.4449 1921.9929 1838.0101 114.8221 -213176.4325 18296.8474 0.0000 0.0000 34482.2553 -155935.0597 298.5155 -190417.3150 -155842.3447 298.9021 48.7272 81.1235 561898.9199 -0.7061 -0.6714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700000 LDB: ============= START OF LOAD BALANCING ============== 17626.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17626.3 LDB: =============== DONE WITH MIGRATION ================ 17626.3 LDB: ============= START OF LOAD BALANCING ============== 17626.5 LDB: Largest compute 5797 load 0.025040 is 20.8% of average load 0.120344 LDB: Average compute 0.001369 is 1.1% of average load 0.120344 LDB: TIME 17626.5 LOAD: AVG 0.120344 MAX 0.169698 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.418 MB LDB: TIME 17626.5 LOAD: AVG 0.120344 MAX 0.169698 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.418 MB LDB: TIME 17626.5 LOAD: AVG 0.120344 MAX 0.169698 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17626.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17626.5 PRESSURE: 6701000 -130.443 70.0832 0.108648 70.0836 -38.2768 -59.7264 0.108854 -59.7262 -169.757 GPRESSURE: 6701000 -141.684 55.3544 -10.3256 133.505 -3.63488 -135.325 18.1699 -51.7593 -106.071 PRESSAVG: 6701000 -60.5764 2.24482 -20.4727 2.24482 45.1523 -7.86105 -20.4727 -7.861 18.9237 GPRESSAVG: 6701000 -60.5019 1.90766 -20.1718 1.99766 45.0971 -7.80773 -20.7106 -7.47209 18.7492 TIMING: 6701000 CPU: 17624.8, 0.00263344/step Wall: 17624.8, 0.00263344/step, 2.41325 hours remaining, 211.957031 MB of memory in use. ENERGY: 6701000 673.1937 1888.4600 1839.9496 117.4780 -213389.7815 18355.0396 0.0000 0.0000 34380.7651 -156134.8955 297.6369 -190515.6606 -156039.7049 298.0820 -112.8255 -83.7964 562600.4425 1.1666 1.1148 PRESSURE: 6702000 196.572 17.0144 -11.5652 17.0145 -211.902 -55.9267 -11.5654 -55.9265 12.7843 GPRESSURE: 6702000 150.605 21.2851 -86.1853 16.5307 -91.986 -56.5994 77.1907 -111.863 47.6441 PRESSAVG: 6702000 -14.2723 -13.2044 5.23432 -13.2044 25.3015 -35.7446 5.23434 -35.7446 -12.8529 GPRESSAVG: 6702000 -14.2581 -12.8935 5.08524 -13.3414 25.5314 -35.9164 5.65449 -35.9839 -13.0529 TIMING: 6702000 CPU: 17627.4, 0.00261396/step Wall: 17627.4, 0.00261396/step, 2.39468 hours remaining, 211.957031 MB of memory in use. ENERGY: 6702000 654.8790 1858.2360 1829.6545 100.8178 -212959.5220 18177.4949 0.0000 0.0000 34237.1497 -156101.2902 296.3936 -190338.4399 -155999.0860 298.3108 -0.8486 35.4210 561067.3831 -0.6079 -0.5932 PRESSURE: 6703000 138.919 -45.4764 127.66 -45.4762 -160.638 73.3145 127.659 73.3144 -69.2889 GPRESSURE: 6703000 166.847 0.677583 133.768 -93.2064 -101.949 98.3675 108.223 7.89713 -46.5264 PRESSAVG: 6703000 4.05452 23.2275 -52.989 23.2275 -0.135693 -14.9734 -52.989 -14.9734 2.80025 GPRESSAVG: 6703000 3.85781 22.9402 -53.0763 23.7701 -0.395634 -14.9154 -53.3912 -15.0661 3.02426 TIMING: 6703000 CPU: 17630, 0.00261089/step Wall: 17630, 0.00261089/step, 2.39114 hours remaining, 211.957031 MB of memory in use. ENERGY: 6703000 631.9832 1961.4980 1817.1608 109.1214 -212954.8903 18139.9487 0.0000 0.0000 34559.8578 -155735.3205 299.1873 -190295.1782 -155639.9752 298.9932 -30.3360 6.1239 562163.2246 2.2397 2.1621 PRESSURE: 6704000 -169.511 -76.0717 -73.5352 -76.0714 -277.324 9.18197 -73.5346 9.18101 -105.201 GPRESSURE: 6704000 -115.929 -46.0789 -91.7963 -100.145 -225.613 -65.9126 28.9853 54.4791 -112.227 PRESSAVG: 6704000 37.9418 -14.0323 0.252296 -14.0323 -31.3725 -2.26214 0.252315 -2.26214 1.17431 GPRESSAVG: 6704000 38.2967 -13.5434 0.289211 -14.7929 -31.3159 -2.29585 0.345992 -2.09931 0.839545 TIMING: 6704000 CPU: 17632.6, 0.0025996/step Wall: 17632.6, 0.0025996/step, 2.38007 hours remaining, 211.957031 MB of memory in use. ENERGY: 6704000 651.9950 1892.0421 1838.4990 111.2671 -212804.5619 17971.3447 0.0000 0.0000 34645.2881 -155694.1259 299.9269 -190339.4140 -155598.2772 299.4370 -184.0119 -151.2565 562464.7927 2.5812 2.6068 LDB: ============= START OF LOAD BALANCING ============== 17636.7 LDB: ============== END OF LOAD BALANCING =============== 17636.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17636.7 LDB: ============= START OF LOAD BALANCING ============== 17637 LDB: Largest compute 5797 load 0.026779 is 22.3% of average load 0.120352 LDB: Average compute 0.001372 is 1.1% of average load 0.120352 LDB: TIME 17637 LOAD: AVG 0.120352 MAX 0.16787 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.867 MB LDB: TIME 17637 LOAD: AVG 0.120352 MAX 0.16787 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: TIME 17637 LOAD: AVG 0.120352 MAX 0.16787 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17637 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17637 PRESSURE: 6705000 75.53 -97.2511 28.4939 -97.2516 374.859 16.1329 28.495 16.1342 -82.0182 GPRESSURE: 6705000 67.8817 -134.082 25.6711 -9.08224 431.577 -47.6755 97.5701 -3.0279 -28.0841 PRESSAVG: 6705000 -49.6222 21.9823 27.4303 21.9823 46.7177 18.352 27.4303 18.352 8.94531 GPRESSAVG: 6705000 -49.9089 21.6955 27.4369 22.6294 46.8194 18.8795 27.2786 18.3418 9.03634 TIMING: 6705000 CPU: 17635.2, 0.00261773/step Wall: 17635.2, 0.00261773/step, 2.39595 hours remaining, 209.847656 MB of memory in use. ENERGY: 6705000 640.0169 1872.5471 1833.6318 112.9305 -212681.1848 18261.2545 0.0000 0.0000 34371.8921 -155588.9119 297.5601 -189960.8040 -155493.6434 299.6395 122.7904 157.1250 561736.8726 2.0136 1.9823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6705000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6705000 WRITING COORDINATES TO RESTART FILE AT STEP 6705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6706000 -243.786 134.474 -25.0303 134.474 -148.04 -18.5387 -25.0295 -18.5384 -54.2659 GPRESSURE: 6706000 -178.066 167.982 -66.9856 117.386 -159.065 -2.13661 38.1441 0.375665 -5.64453 PRESSAVG: 6706000 11.262 -9.31092 18.6318 -9.31088 -6.38674 13.4466 18.6318 13.4465 -11.4853 GPRESSAVG: 6706000 11.712 -9.14647 18.3674 -9.4243 -6.56796 12.9381 18.5993 13.4524 -11.5396 TIMING: 6706000 CPU: 17637.8, 0.00261827/step Wall: 17637.8, 0.00261827/step, 2.39572 hours remaining, 209.847656 MB of memory in use. ENERGY: 6706000 616.9202 1907.5920 1827.1015 100.7728 -212667.9667 17817.5209 0.0000 0.0000 34496.9907 -155901.0686 298.6431 -190398.0593 -155812.2549 299.6163 -148.6974 -114.2584 562437.3971 -2.2034 -2.1318 PRESSURE: 6707000 165.333 87.8194 120.695 87.8202 -72.9925 8.65551 120.696 8.65605 -87.9112 GPRESSURE: 6707000 162.07 -24.2358 221.157 139.086 -79.8991 23.5535 66.2803 34.2352 5.48001 PRESSAVG: 6707000 10.3114 -36.6901 13.0688 -36.69 28.6701 -16.8313 13.0688 -16.8312 -27.1829 GPRESSAVG: 6707000 10.1352 -36.6085 13.3745 -36.8383 28.4363 -16.5194 13.5519 -17.1245 -26.9783 TIMING: 6707000 CPU: 17640.4, 0.00260476/step Wall: 17640.4, 0.00260476/step, 2.38263 hours remaining, 209.847656 MB of memory in use. ENERGY: 6707000 654.4007 1913.5324 1857.8612 111.5831 -212645.1224 18091.2024 0.0000 0.0000 34267.0832 -155749.4594 296.6528 -190016.5427 -155654.7119 298.7295 1.4765 29.2169 561727.8559 3.9329 3.8644 PRESSURE: 6708000 -83.8781 -3.7519 53.31 -3.75219 34.0913 116.987 53.3091 116.987 138.224 GPRESSURE: 6708000 -31.6431 -5.93169 106.442 -12.1572 63.7869 103.077 54.6977 77.4593 154.635 PRESSAVG: 6708000 18.5276 11.7786 31.2702 11.7786 -24.1245 -4.60238 31.2702 -4.6024 -1.54042 GPRESSAVG: 6708000 18.4649 11.8682 31.0463 11.965 -23.8818 -4.98536 31.1914 -4.31788 -1.63885 TIMING: 6708000 CPU: 17643, 0.00260303/step Wall: 17643, 0.00260303/step, 2.38033 hours remaining, 209.847656 MB of memory in use. ENERGY: 6708000 632.0762 1923.6482 1849.5600 112.2665 -213313.4184 18395.8064 0.0000 0.0000 34429.7853 -155970.2756 298.0613 -190400.0609 -155875.5061 299.4002 29.4790 62.2597 562198.2032 -2.3791 -2.3519 LDB: ============= START OF LOAD BALANCING ============== 17647.2 LDB: ============== END OF LOAD BALANCING =============== 17647.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17647.2 LDB: ============= START OF LOAD BALANCING ============== 17647.4 LDB: Largest compute 5797 load 0.024734 is 20.6% of average load 0.120356 LDB: Average compute 0.001368 is 1.1% of average load 0.120356 LDB: TIME 17647.4 LOAD: AVG 0.120356 MAX 0.170382 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.445 MB LDB: TIME 17647.4 LOAD: AVG 0.120356 MAX 0.170382 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.645 MB LDB: TIME 17647.4 LOAD: AVG 0.120356 MAX 0.170382 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.645 MB LDB: ============== END OF LOAD BALANCING =============== 17647.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17647.4 PRESSURE: 6709000 102.942 -104.362 190.966 -104.363 -237.775 134.673 190.967 134.673 80.3813 GPRESSURE: 6709000 133.818 -100.412 158.486 -95.4183 -214.29 96.0391 247.453 161.269 136.153 PRESSAVG: 6709000 -6.2756 0.284834 8.00676 0.284865 -2.77614 18.2503 8.00678 18.2504 10.5451 GPRESSAVG: 6709000 -6.41201 -0.35619 8.06623 0.465188 -2.71538 18.0863 8.02222 18.4355 10.5795 TIMING: 6709000 CPU: 17645.6, 0.0026192/step Wall: 17645.6, 0.0026192/step, 2.39439 hours remaining, 212.730469 MB of memory in use. ENERGY: 6709000 624.1899 1910.2854 1824.8686 112.5737 -212592.3221 18016.9275 0.0000 0.0000 34714.8242 -155388.6529 300.5289 -190103.4771 -155295.8710 299.5022 -18.1506 18.5602 563337.3413 0.4978 0.4840 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6710000 WRITING COORDINATES TO RESTART FILE AT STEP 6710000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6710000 -164.908 36.7862 -7.45324 36.7867 -336.132 -166.748 -7.4528 -166.747 -178.913 GPRESSURE: 6710000 -160.58 126.647 72.782 -104.45 -260.498 -208.342 -41.5889 -190.174 -148.704 PRESSAVG: 6710000 8.23619 8.07042 28.1267 8.07043 -30.7511 11.6343 28.1268 11.6343 21.9759 GPRESSAVG: 6710000 8.04382 8.58419 27.9122 7.57363 -30.6411 12.0251 28.4039 10.9196 22.0237 TIMING: 6710000 CPU: 17648.3, 0.0026162/step Wall: 17648.3, 0.0026162/step, 2.39092 hours remaining, 213.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6710000 671.1091 1854.9259 1829.4006 106.9949 -212864.6430 18011.0539 0.0000 0.0000 34738.5538 -155652.6049 300.7343 -190391.1587 -155559.7199 299.5905 -226.6510 -189.9275 561692.9756 -0.1797 -0.1912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6710000 WRITING VELOCITIES TO RESTART FILE AT STEP 6710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6711000 -164.134 78.5693 29.3735 78.5698 1.41585 -21.9032 29.374 -21.9025 142.285 GPRESSURE: 6711000 -146.204 79.1093 -47.1182 86.6444 19.8111 -46.3922 137.785 -37.9831 203.124 PRESSAVG: 6711000 11.7355 -31.8451 10.5624 -31.8451 -41.0337 -2.51521 10.5624 -2.51517 30.7926 GPRESSAVG: 6711000 11.6583 -31.9158 10.3142 -31.5364 -41.1646 -2.6332 10.2613 -2.29755 30.9774 TIMING: 6711000 CPU: 17650.9, 0.00261292/step Wall: 17650.9, 0.00261292/step, 2.38719 hours remaining, 213.054688 MB of memory in use. ENERGY: 6711000 602.1247 1871.1565 1830.3631 110.7467 -212974.8050 18203.1469 0.0000 0.0000 34574.9362 -155782.3307 299.3179 -190357.2669 -155686.5388 299.3317 -6.8111 25.5769 563829.2283 0.4982 0.4904 PRESSURE: 6712000 -51.5518 -76.5752 13.6538 -76.5759 -103.486 65.0941 13.6534 65.0945 -28.5317 GPRESSURE: 6712000 -7.08895 -87.3785 25.0509 -71.0104 -79.8118 46.472 46.4366 92.3952 0.879963 PRESSAVG: 6712000 -17.8984 -11.8629 7.99521 -11.8629 -1.73052 -9.50541 7.99518 -9.50541 12.8783 GPRESSAVG: 6712000 -17.6087 -11.7557 8.31742 -11.6948 -1.98922 -9.77388 8.01019 -9.29618 12.9793 TIMING: 6712000 CPU: 17653.5, 0.00260754/step Wall: 17653.5, 0.00260754/step, 2.38155 hours remaining, 213.054688 MB of memory in use. ENERGY: 6712000 633.0110 1902.2294 1842.6878 101.8012 -213179.5332 18169.2810 0.0000 0.0000 34648.6424 -155881.8805 299.9560 -190530.5229 -155788.6073 298.7914 -61.1899 -28.6736 563226.9878 -2.2502 -2.2062 LDB: ============= START OF LOAD BALANCING ============== 17657.6 LDB: ============== END OF LOAD BALANCING =============== 17657.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17657.6 LDB: ============= START OF LOAD BALANCING ============== 17657.9 LDB: Largest compute 5797 load 0.024960 is 20.7% of average load 0.120379 LDB: Average compute 0.001359 is 1.1% of average load 0.120379 LDB: TIME 17657.9 LOAD: AVG 0.120379 MAX 0.175587 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.68 MB LDB: TIME 17657.9 LOAD: AVG 0.120379 MAX 0.175587 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.938 MB LDB: TIME 17657.9 LOAD: AVG 0.120379 MAX 0.175587 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17657.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17657.9 PRESSURE: 6713000 363.917 86.8193 -165.519 86.8195 -48.0522 -15.6611 -165.521 -15.6619 -135.118 GPRESSURE: 6713000 396.589 58.8984 -91.0519 142.241 -10.8847 -116.63 -244.757 16.8714 -106.347 PRESSAVG: 6713000 24.8594 17.4894 16.5237 17.4894 6.34645 10.347 16.5236 10.347 -26.6085 GPRESSAVG: 6713000 24.9905 17.2579 16.8543 17.6917 6.1869 10.3078 16.6444 10.2563 -26.6295 TIMING: 6713000 CPU: 17656.1, 0.0026303/step Wall: 17656.1, 0.0026303/step, 2.40161 hours remaining, 211.257812 MB of memory in use. ENERGY: 6713000 664.7042 1905.6611 1830.0649 96.8310 -213036.2461 18303.9002 0.0000 0.0000 34790.8027 -155444.2820 301.1867 -190235.0847 -155353.1053 299.3369 60.2489 93.1193 561279.6623 1.5325 1.5159 PRESSURE: 6714000 187.479 -37.2229 -16.2807 -37.2224 158.452 -47.1427 -16.2797 -47.1415 455.09 GPRESSURE: 6714000 198.425 -15.1374 -151.55 -43.9766 277.584 -90.9621 11.1734 55.2163 411.635 PRESSAVG: 6714000 -18.0472 13.2932 10.9345 13.2932 13.838 6.21149 10.9346 6.21151 2.82062 GPRESSAVG: 6714000 -18.5713 13.0654 10.2194 12.9175 14.265 6.29816 11.0716 6.51899 2.88832 TIMING: 6714000 CPU: 17658.7, 0.00260344/step Wall: 17658.7, 0.00260344/step, 2.37636 hours remaining, 211.257812 MB of memory in use. ENERGY: 6714000 638.5166 1817.5338 1845.5879 106.5325 -213365.2285 18618.8402 0.0000 0.0000 34613.0035 -155725.2140 299.6474 -190338.2174 -155627.4012 299.5971 267.0071 295.8816 561193.1967 -0.4629 -0.4727 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6715000 WRITING COORDINATES TO RESTART FILE AT STEP 6715000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6715000 -103.887 132.469 -59.8148 132.469 -250.374 57.2998 -59.8147 57.3002 -74.6123 GPRESSURE: 6715000 -41.174 107.561 36.8603 134.927 -198.533 -1.74511 -73.5285 91.8534 -86.7248 PRESSAVG: 6715000 -15.0451 34.6132 -12.3871 34.6133 15.6323 -29.9107 -12.387 -29.9107 -14.6827 GPRESSAVG: 6715000 -14.7375 34.2959 -11.4339 35.1544 15.3468 -30.0649 -12.791 -30.0721 -14.7309 TIMING: 6715000 CPU: 17661.4, 0.00268007/step Wall: 17661.4, 0.00268007/step, 2.44556 hours remaining, 211.257812 MB of memory in use. ENERGY: 6715000 656.3674 1854.9183 1838.8804 111.7469 -212592.1445 18014.0950 0.0000 0.0000 34435.4619 -155680.6748 298.1104 -190116.1367 -155587.0256 298.9422 -142.9576 -108.8107 562397.7087 -4.6985 -4.7072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6715000 WRITING VELOCITIES TO RESTART FILE AT STEP 6715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6716000 -54.365 105.193 -14.0956 105.193 -215.486 -229.996 -14.0957 -229.994 -254.603 GPRESSURE: 6716000 -63.5708 152.352 -89.2557 58.646 -129.889 -251.168 -49.4476 -243.728 -234.73 PRESSAVG: 6716000 -9.0324 -1.89842 -17.5125 -1.89843 28.18 -1.0953 -17.5125 -1.09533 4.73271 GPRESSAVG: 6716000 -9.31588 -1.70878 -17.8633 -2.11357 28.4248 -0.752762 -17.4605 -0.876098 4.85106 TIMING: 6716000 CPU: 17664, 0.00261218/step Wall: 17664, 0.00261218/step, 2.38289 hours remaining, 211.257812 MB of memory in use. ENERGY: 6716000 618.2663 1914.2443 1856.4762 112.7415 -212450.5100 17823.7723 0.0000 0.0000 34522.9675 -155602.0420 298.8680 -190125.0095 -155508.8596 299.8642 -174.8181 -142.7299 562869.4489 7.9601 7.9866 LDB: ============= START OF LOAD BALANCING ============== 17668.1 LDB: ============== END OF LOAD BALANCING =============== 17668.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17668.1 LDB: ============= START OF LOAD BALANCING ============== 17668.4 LDB: Largest compute 5797 load 0.025876 is 21.5% of average load 0.120338 LDB: Average compute 0.001358 is 1.1% of average load 0.120338 LDB: TIME 17668.4 LOAD: AVG 0.120338 MAX 0.172663 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 17668.4 LOAD: AVG 0.120338 MAX 0.172663 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 17668.4 LOAD: AVG 0.120338 MAX 0.172663 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 17668.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17668.4 PRESSURE: 6717000 -122.557 -58.1729 -110.237 -58.1732 -151.66 -150.629 -110.237 -150.627 -12.8392 GPRESSURE: 6717000 -136.034 17.4684 -75.8554 -99.276 -93.278 -137.278 -99.5591 -203.976 38.0986 PRESSAVG: 6717000 -20.5132 -32.2985 -22.0659 -32.2985 43.6505 -18.5945 -22.066 -18.5945 -1.79631 GPRESSAVG: 6717000 -20.6808 -32.0403 -22.3583 -32.3283 43.4353 -18.6163 -22.2821 -18.8595 -1.47706 TIMING: 6717000 CPU: 17666.6, 0.00261814/step Wall: 17666.6, 0.00261814/step, 2.3876 hours remaining, 212.097656 MB of memory in use. ENERGY: 6717000 643.1917 1944.6288 1851.6360 102.8336 -212240.2587 17848.5488 0.0000 0.0000 34716.8080 -155132.6119 300.5461 -189849.4198 -155029.9479 300.0681 -95.6853 -63.7377 563761.7019 7.1137 7.0925 PRESSURE: 6718000 70.7375 -41.4943 110.17 -41.4943 116.711 -36.1908 110.171 -36.1897 356.032 GPRESSURE: 6718000 182.592 -27.0025 103.332 -59.2613 123.469 -65.2363 154.415 -28.3197 330.505 PRESSAVG: 6718000 13.288 6.24071 11.4949 6.24069 19.2317 -3.98184 11.4948 -3.98186 -32.3561 GPRESSAVG: 6718000 13.5113 6.33139 11.7319 6.05477 19.2412 -4.28105 11.3161 -3.99816 -32.6439 TIMING: 6718000 CPU: 17669.2, 0.00261034/step Wall: 17669.2, 0.00261034/step, 2.37976 hours remaining, 212.296875 MB of memory in use. ENERGY: 6718000 664.3362 1907.1011 1834.9249 117.8634 -213423.2941 18598.8205 0.0000 0.0000 34607.7923 -155692.4556 299.6023 -190300.2480 -155592.7504 299.7569 181.1603 212.1886 562014.8122 0.0545 0.0362 PRESSURE: 6719000 -104.843 -18.2372 105.338 -18.238 303.091 81.1262 105.339 81.1268 179.059 GPRESSURE: 6719000 -37.7954 49.8292 92.4701 -33.2859 282.91 105.589 129.813 77.6068 229.657 PRESSAVG: 6719000 -27.3551 -5.35129 40.6206 -5.35129 11.5254 19.369 40.6206 19.3691 7.67551 GPRESSAVG: 6719000 -27.6462 -5.6828 40.6742 -4.89888 11.46 19.3382 40.7632 19.5281 7.63529 TIMING: 6719000 CPU: 17671.8, 0.00260144/step Wall: 17671.8, 0.00260144/step, 2.37093 hours remaining, 212.296875 MB of memory in use. ENERGY: 6719000 651.9920 1884.7012 1819.8637 103.2264 -213231.2887 18495.7911 0.0000 0.0000 34416.3926 -155859.3218 297.9454 -190275.7144 -155771.1989 298.5689 125.7692 158.2571 561587.0941 -2.7181 -2.8503 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6720000 WRITING COORDINATES TO RESTART FILE AT STEP 6720000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6720000 114.868 -0.777019 32.9947 -0.777762 234.762 42.3074 32.9934 42.3079 282.477 GPRESSURE: 6720000 146.779 -93.1306 35.9158 58.0155 250.632 -59.39 -19.1903 64.8822 327.891 PRESSAVG: 6720000 -34.9785 28.9458 -16.3085 28.9458 14.5413 7.69938 -16.3085 7.69937 1.38347 GPRESSAVG: 6720000 -35.0264 28.8519 -16.0275 29.5146 14.6683 8.06911 -16.1897 7.54306 1.13564 TIMING: 6720000 CPU: 17674.4, 0.00261431/step Wall: 17674.4, 0.00261431/step, 2.38192 hours remaining, 212.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6720000 627.0183 1901.2879 1830.9303 104.7649 -213362.7083 18425.5998 0.0000 0.0000 34426.1521 -156046.9551 298.0298 -190473.1071 -155954.8196 298.8006 210.7025 241.7675 561945.5119 -6.3512 -6.4075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6720000 WRITING VELOCITIES TO RESTART FILE AT STEP 6720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17678.6 LDB: ============== END OF LOAD BALANCING =============== 17678.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17678.6 LDB: ============= START OF LOAD BALANCING ============== 17678.9 LDB: Largest compute 5797 load 0.025420 is 21.1% of average load 0.120336 LDB: Average compute 0.001361 is 1.1% of average load 0.120336 LDB: TIME 17678.9 LOAD: AVG 0.120336 MAX 0.173228 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 17678.9 LOAD: AVG 0.120336 MAX 0.173228 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 17678.9 LOAD: AVG 0.120336 MAX 0.173228 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17678.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17678.9 PRESSURE: 6721000 -159.404 -149.198 -6.08669 -149.198 -111.687 151.943 -6.08642 151.943 -375.373 GPRESSURE: 6721000 -86.8516 -55.5637 -44.6233 -172.649 -99.7317 121.033 86.4945 148.369 -356.746 PRESSAVG: 6721000 -28.4668 4.4712 -26.8132 4.4712 7.97867 31.73 -26.8132 31.73 41.8404 GPRESSAVG: 6721000 -28.2893 4.88118 -27.3059 3.26846 7.7623 31.711 -26.6978 31.7484 41.6252 TIMING: 6721000 CPU: 17677.1, 0.00263105/step Wall: 17677.1, 0.00263105/step, 2.39645 hours remaining, 212.355469 MB of memory in use. ENERGY: 6721000 642.9210 1906.9689 1826.5622 106.0215 -212952.6743 18056.1483 0.0000 0.0000 34604.7111 -155809.3414 299.5756 -190414.0526 -155715.5675 298.1113 -215.4880 -181.1098 565772.0694 7.1174 7.0327 PRESSURE: 6722000 -82.2277 -126.399 148.048 -126.4 -109.953 -90.6299 148.048 -90.6301 -153.331 GPRESSURE: 6722000 -88.9934 -124.51 186.647 -107.318 -84.1972 -80.578 61.5755 -132.487 -77.9488 PRESSAVG: 6722000 -25.0225 -12.8049 23.4436 -12.8049 5.76924 8.97233 23.4436 8.97235 21.0668 GPRESSAVG: 6722000 -25.3433 -12.6962 24.3965 -12.8119 6.11064 9.37096 22.4396 8.71253 20.973 TIMING: 6722000 CPU: 17679.7, 0.00259713/step Wall: 17679.7, 0.00259713/step, 2.36483 hours remaining, 212.355469 MB of memory in use. ENERGY: 6722000 677.3528 1918.4567 1839.3235 104.1562 -213174.9060 18117.7835 0.0000 0.0000 34540.1279 -155977.7053 299.0165 -190517.8333 -155878.7626 298.4884 -115.1708 -83.7131 561919.7396 0.6045 0.5801 PRESSURE: 6723000 194.768 81.2823 105.594 81.2823 21.0535 -83.555 105.595 -83.5558 49.6043 GPRESSURE: 6723000 210.085 96.8491 73.9867 79.0154 118.407 -179.316 128.196 -57.5357 46.1113 PRESSAVG: 6723000 17.59 3.81135 4.64106 3.81137 -11.2016 -20.4417 4.6411 -20.4417 11.0594 GPRESSAVG: 6723000 17.4856 3.32078 3.62176 4.1227 -11.385 -20.8232 5.68631 -20.0139 11.215 TIMING: 6723000 CPU: 17682.3, 0.00260951/step Wall: 17682.3, 0.00260951/step, 2.37538 hours remaining, 212.355469 MB of memory in use. ENERGY: 6723000 640.8104 1881.3887 1831.1736 106.7364 -213432.0134 18453.7187 0.0000 0.0000 34481.9008 -156036.2848 298.5125 -190518.1855 -155946.4786 298.4964 88.4754 124.8678 563255.4686 5.8159 5.7719 PRESSURE: 6724000 -24.8114 66.4361 -178.835 66.4367 52.4473 94.0705 -178.835 94.0714 319.687 GPRESSURE: 6724000 -14.4809 -23.4353 -218.537 143.155 85.3527 41.6906 -119.188 49.3888 375.222 PRESSAVG: 6724000 19.8375 0.108164 18.6874 0.108141 -10.4851 5.54378 18.6874 5.54376 -22.2238 GPRESSAVG: 6724000 20.1311 0.0336704 19.0082 -0.0356935 -10.7265 5.68584 18.54 5.25062 -22.3762 TIMING: 6724000 CPU: 17684.9, 0.00260245/step Wall: 17684.9, 0.00260245/step, 2.36823 hours remaining, 212.355469 MB of memory in use. ENERGY: 6724000 664.4755 1946.6081 1824.7610 99.7214 -212762.1258 18431.5428 0.0000 0.0000 34395.5801 -155399.4369 297.7652 -189795.0170 -155303.5372 299.3087 115.7742 148.6981 562991.5986 -4.2905 -4.3239 LDB: ============= START OF LOAD BALANCING ============== 17689 LDB: ============== END OF LOAD BALANCING =============== 17689 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17689 LDB: ============= START OF LOAD BALANCING ============== 17689.3 LDB: Largest compute 5797 load 0.024878 is 20.7% of average load 0.120450 LDB: Average compute 0.001357 is 1.1% of average load 0.120450 LDB: TIME 17689.3 LOAD: AVG 0.12045 MAX 0.170566 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.355 MB LDB: TIME 17689.3 LOAD: AVG 0.12045 MAX 0.170566 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.355 MB LDB: TIME 17689.3 LOAD: AVG 0.12045 MAX 0.170566 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17689.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17689.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6725000 WRITING COORDINATES TO RESTART FILE AT STEP 6725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6725000 -208.024 -125.936 -101.056 -125.936 13.6309 2.42446 -101.055 2.42257 76.8726 GPRESSURE: 6725000 -83.352 -108.975 -97.8756 -156.686 49.2794 18.3236 -139.786 13.4493 24.4647 PRESSAVG: 6725000 22.438 11.7344 -19.1803 11.7344 12.9385 20.4005 -19.1802 20.4005 -29.8727 GPRESSAVG: 6725000 22.2328 11.6026 -19.3216 12.0381 12.8967 20.4175 -19.3345 20.5576 -29.6889 TIMING: 6725000 CPU: 17687.5, 0.00263619/step Wall: 17687.5, 0.00263619/step, 2.3982 hours remaining, 210.246094 MB of memory in use. ENERGY: 6725000 637.4026 1911.3125 1827.9505 110.6681 -212845.5362 18234.9425 0.0000 0.0000 34563.6169 -155559.6431 299.2199 -190123.2600 -155457.3236 299.4125 -39.1734 -3.2026 563220.8877 1.8346 1.8135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6725000 PRESSURE: 6726000 -171.257 -12.6664 -163.007 -12.6661 114.002 -93.7315 -163.007 -93.7303 260.312 GPRESSURE: 6726000 -61.3578 -34.6155 -167.863 -31.8269 111.654 -54.3448 -219.207 -106.762 262.667 PRESSAVG: 6726000 -12.3589 -25.6164 -2.21546 -25.6164 -9.61864 4.14608 -2.21549 4.14608 5.31711 GPRESSAVG: 6726000 -12.2598 -25.9865 -2.01607 -25.5788 -9.66973 3.79502 -2.22064 4.34096 5.20927 TIMING: 6726000 CPU: 17690.1, 0.00260848/step Wall: 17690.1, 0.00260848/step, 2.37226 hours remaining, 210.246094 MB of memory in use. ENERGY: 6726000 658.7015 1942.4629 1831.6557 100.1329 -213158.6785 18273.4199 0.0000 0.0000 34448.2886 -155904.0169 298.2215 -190352.3055 -155809.4588 298.6596 67.6857 104.3209 562058.9519 -5.5535 -5.5734 PRESSURE: 6727000 -69.5185 -75.9285 -22.0276 -75.9299 -76.7629 -15.7457 -22.027 -15.7447 -50.4613 GPRESSURE: 6727000 -40.3481 -110.388 -57.9115 -54.2376 -22.2126 29.3947 -43.7972 -60.6622 -35.6287 PRESSAVG: 6727000 15.8475 -2.99507 5.27648 -2.99511 -20.6925 4.81663 5.27651 4.81665 27.4819 GPRESSAVG: 6727000 15.7826 -3.00712 4.77685 -2.80903 -20.5265 4.94867 5.5056 4.86996 27.2802 TIMING: 6727000 CPU: 17692.7, 0.00260083/step Wall: 17692.7, 0.00260083/step, 2.36459 hours remaining, 210.246094 MB of memory in use. ENERGY: 6727000 634.9819 1859.5151 1813.3652 102.9943 -212907.2176 18167.6925 0.0000 0.0000 34780.5177 -155548.1509 301.0976 -190328.6686 -155453.6828 298.9940 -65.5809 -32.7298 563133.8189 7.5457 7.5121 PRESSURE: 6728000 289.272 -132.898 77.7219 -132.898 -66.3609 4.5953 77.7219 4.59429 17.2247 GPRESSURE: 6728000 346.533 -33.5995 7.5883 -140.31 -18.1965 -49.1728 91.6747 26.7019 9.25417 PRESSAVG: 6728000 18.5313 3.10897 -5.58408 3.10897 -11.6798 -12.763 -5.58407 -12.763 12.0525 GPRESSAVG: 6728000 18.8412 3.62817 -4.83232 2.76682 -11.9941 -12.8927 -6.03832 -12.6387 12.3198 TIMING: 6728000 CPU: 17695.3, 0.00259807/step Wall: 17695.3, 0.00259807/step, 2.36135 hours remaining, 210.246094 MB of memory in use. ENERGY: 6728000 644.9699 1899.6090 1825.5835 104.7273 -213288.8467 18476.7902 0.0000 0.0000 34543.9615 -155793.2053 299.0497 -190337.1668 -155706.4610 299.2692 80.0454 112.5303 562201.8928 6.3013 6.3890 LDB: ============= START OF LOAD BALANCING ============== 17699.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17699.5 LDB: =============== DONE WITH MIGRATION ================ 17699.5 LDB: ============= START OF LOAD BALANCING ============== 17699.7 LDB: Largest compute 5797 load 0.025561 is 21.2% of average load 0.120299 LDB: Average compute 0.001355 is 1.1% of average load 0.120299 LDB: TIME 17699.7 LOAD: AVG 0.120299 MAX 0.171824 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 17699.7 LOAD: AVG 0.120299 MAX 0.171824 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 17699.7 LOAD: AVG 0.120299 MAX 0.171824 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17699.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17699.7 PRESSURE: 6729000 -17.6807 -101.91 210.416 -101.91 -41.3779 144.054 210.415 144.053 37.9995 GPRESSURE: 6729000 9.94684 -38.2285 209.112 -206.475 -17.8844 76.635 221.098 172.173 75.3735 PRESSAVG: 6729000 -6.94269 15.2535 17.7368 15.2535 1.8727 -5.22846 17.7369 -5.22844 20.6452 GPRESSAVG: 6729000 -7.2632 15.1829 17.6564 15.2899 2.20116 -5.48287 17.7612 -5.143 20.6183 TIMING: 6729000 CPU: 17697.9, 0.00260742/step Wall: 17697.9, 0.00260742/step, 2.36913 hours remaining, 211.324219 MB of memory in use. ENERGY: 6729000 613.8097 1894.4521 1824.7835 109.8819 -212484.2989 18014.4539 0.0000 0.0000 34585.2757 -155441.6422 299.4074 -190026.9179 -155347.7018 299.7645 -7.0197 22.4786 563028.2827 5.1917 5.1854 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6730000 WRITING COORDINATES TO RESTART FILE AT STEP 6730000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6730000 -5.07418 135.293 -32.1299 135.293 -15.9492 160.558 -32.1294 160.559 -20.9025 GPRESSURE: 6730000 -8.57909 142.387 1.00587 126.183 85.0776 136.09 -83.7939 124.108 -17.2879 PRESSAVG: 6730000 6.99205 5.2181 -3.12705 5.21808 10.1708 38.5792 -3.12706 38.5792 -13.8962 GPRESSAVG: 6730000 7.1288 4.88412 -2.85641 5.61317 10.1438 38.8426 -3.34451 38.5603 -14.1267 TIMING: 6730000 CPU: 17700.6, 0.00269176/step Wall: 17700.6, 0.00269176/step, 2.44502 hours remaining, 211.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6730000 638.8522 1887.4749 1834.0474 96.5834 -212343.3716 18036.7191 0.0000 0.0000 34836.5614 -155013.1333 301.5828 -189849.6947 -154918.1776 300.6463 -13.9753 19.7368 562574.5850 1.0889 1.0486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6730000 WRITING VELOCITIES TO RESTART FILE AT STEP 6730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6731000 -80.1603 105.169 -99.8177 105.169 -230.437 -28.896 -99.8171 -28.8957 -317.871 GPRESSURE: 6731000 -85.6097 123.874 -64.3039 79.7061 -170.739 13.9438 -79.7142 29.7274 -261.286 PRESSAVG: 6731000 -7.57413 7.90202 -25.405 7.90205 21.0756 1.73045 -25.4049 1.73044 -14.8357 GPRESSAVG: 6731000 -7.51414 8.04147 -25.6496 7.48685 21.0149 1.97289 -25.1943 1.79673 -14.9707 TIMING: 6731000 CPU: 17703.2, 0.0026136/step Wall: 17703.2, 0.0026136/step, 2.37329 hours remaining, 211.648438 MB of memory in use. ENERGY: 6731000 637.5697 1948.4481 1825.6324 117.7886 -212480.5936 17853.5625 0.0000 0.0000 34511.4446 -155586.1478 298.7682 -190097.5923 -155497.9721 300.1883 -209.4893 -172.5447 563042.0234 -0.4448 -0.4900 PRESSURE: 6732000 365.421 -68.3442 -90.6854 -68.3445 184.871 102.893 -90.6852 102.892 190.945 GPRESSURE: 6732000 465.555 -116.406 -90.2753 -36.1813 172.639 29.2726 -167.001 90.2372 191.663 PRESSAVG: 6732000 -27.145 35.5741 -15.1533 35.5741 -6.95501 23.9014 -15.1533 23.9014 32.8941 GPRESSAVG: 6732000 -27.3465 35.6949 -15.0435 35.5806 -6.92829 23.6782 -15.113 24.0003 33.1768 TIMING: 6732000 CPU: 17705.9, 0.00261055/step Wall: 17705.9, 0.00261055/step, 2.3698 hours remaining, 211.648438 MB of memory in use. ENERGY: 6732000 597.6529 1887.7601 1821.9891 98.9549 -213507.6674 18622.9594 0.0000 0.0000 34731.2251 -155747.1258 300.6709 -190478.3509 -155652.5165 299.2615 247.0790 276.6188 561395.9149 -0.4020 -0.3660 LDB: ============= START OF LOAD BALANCING ============== 17710 LDB: ============== END OF LOAD BALANCING =============== 17710 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17710 LDB: ============= START OF LOAD BALANCING ============== 17710.3 LDB: Largest compute 5797 load 0.026269 is 21.8% of average load 0.120363 LDB: Average compute 0.001361 is 1.1% of average load 0.120363 LDB: TIME 17710.3 LOAD: AVG 0.120363 MAX 0.170717 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.125 MB LDB: TIME 17710.3 LOAD: AVG 0.120363 MAX 0.170717 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.148 MB LDB: TIME 17710.3 LOAD: AVG 0.120363 MAX 0.170717 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17710.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17710.3 PRESSURE: 6733000 -47.8919 -141.243 88.6558 -141.243 48.864 -37.0102 88.6555 -37.0104 -78.2113 GPRESSURE: 6733000 -75.6837 -141.174 35.654 -112.812 111.476 64.2887 49.4961 -109.871 -15.9466 PRESSAVG: 6733000 -19.1008 20.8521 12.7429 20.8521 -41.9678 -13.2182 12.7428 -13.2183 53.1259 GPRESSAVG: 6733000 -18.9426 20.2698 12.6691 21.5382 -41.891 -13.5414 12.4158 -12.9263 53.2353 TIMING: 6733000 CPU: 17708.5, 0.00261472/step Wall: 17708.5, 0.00261472/step, 2.37286 hours remaining, 210.742188 MB of memory in use. ENERGY: 6733000 640.9404 1874.0114 1839.5531 112.4533 -212704.8240 18173.2681 0.0000 0.0000 34723.3084 -155341.2893 300.6023 -190064.5977 -155246.4501 299.6549 -25.7464 6.6152 562395.4549 -2.6476 -2.5328 PRESSURE: 6734000 178.521 174.235 -112.626 174.235 137.842 51.9781 -112.625 51.9784 -255.466 GPRESSURE: 6734000 172.942 100.852 -65.8106 159.871 158.282 4.84674 -7.33392 137.613 -157.803 PRESSAVG: 6734000 -1.13138 41.7407 15.6544 41.7407 9.31155 -45.717 15.6544 -45.717 -2.04049 GPRESSAVG: 6734000 -1.18142 41.8119 15.5685 41.2199 9.46664 -45.6551 15.7582 -46.027 -1.98607 TIMING: 6734000 CPU: 17711.1, 0.00261024/step Wall: 17711.1, 0.00261024/step, 2.36807 hours remaining, 210.945312 MB of memory in use. ENERGY: 6734000 630.8481 1872.2954 1865.4180 120.8389 -212917.0581 18315.0392 0.0000 0.0000 34780.2989 -155332.3197 301.0957 -190112.6186 -155239.6173 299.8648 20.2992 57.8071 562416.2802 2.0466 2.0997 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6735000 WRITING COORDINATES TO RESTART FILE AT STEP 6735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6735000 -182.388 -7.68245 -36.8702 -7.68272 161.127 32.7485 -36.8697 32.7494 -182.183 GPRESSURE: 6735000 -149.185 11.9397 -14.0982 25.2307 141.813 57.9909 18.8591 -0.778103 -87.7564 PRESSAVG: 6735000 -6.9418 43.8967 5.09469 43.8967 20.5791 11.3266 5.09469 11.3267 -11.0523 GPRESSAVG: 6735000 -6.65276 43.6338 4.69324 43.7197 20.7638 11.8671 5.54745 11.4133 -11.1721 TIMING: 6735000 CPU: 17713.7, 0.00261642/step Wall: 17713.7, 0.00261642/step, 2.37294 hours remaining, 210.945312 MB of memory in use. ENERGY: 6735000 623.5462 1837.3670 1840.8112 101.8731 -212465.7913 17857.8373 0.0000 0.0000 34544.8616 -155659.4948 299.0575 -190204.3564 -155559.6816 299.9532 -67.8145 -31.7096 562501.9288 0.8617 0.9796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6735000 PRESSURE: 6736000 78.7174 -67.0165 32.3136 -67.0167 -228.185 -105.004 32.3137 -105.005 -120.026 GPRESSURE: 6736000 52.6783 -66.4106 87.859 -47.729 -121.867 -74.0866 6.89378 -96.8601 -94.6476 PRESSAVG: 6736000 5.36411 1.69789 25.8093 1.69791 -23.4437 1.01758 25.8093 1.01763 22.4688 GPRESSAVG: 6736000 5.55256 1.52778 26.3421 1.85061 -23.3071 0.446268 25.2304 1.24176 22.4968 TIMING: 6736000 CPU: 17716.3, 0.00260213/step Wall: 17716.3, 0.00260213/step, 2.35926 hours remaining, 210.945312 MB of memory in use. ENERGY: 6736000 680.0692 1859.2920 1843.1807 126.1690 -213088.2918 18232.3177 0.0000 0.0000 34528.8752 -155818.3880 298.9191 -190347.2632 -155725.1932 299.1004 -89.8312 -54.6122 562517.6239 1.4631 1.5808 LDB: ============= START OF LOAD BALANCING ============== 17720.4 LDB: ============== END OF LOAD BALANCING =============== 17720.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17720.4 LDB: ============= START OF LOAD BALANCING ============== 17720.7 LDB: Largest compute 5797 load 0.025545 is 21.2% of average load 0.120368 LDB: Average compute 0.001358 is 1.1% of average load 0.120368 LDB: TIME 17720.7 LOAD: AVG 0.120368 MAX 0.170309 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.934 MB LDB: TIME 17720.7 LOAD: AVG 0.120368 MAX 0.170309 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.934 MB LDB: TIME 17720.7 LOAD: AVG 0.120368 MAX 0.170309 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.934 MB LDB: ============== END OF LOAD BALANCING =============== 17720.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17720.7 PRESSURE: 6737000 -61.2095 117.671 14.1852 117.672 -30.2322 -38.2075 14.1844 -38.207 107.948 GPRESSURE: 6737000 -27.8961 146.885 -0.237456 39.2499 -20.7069 -32.0405 58.7434 -24.6127 160.934 PRESSAVG: 6737000 8.15436 5.70178 26.6569 5.70183 9.26132 -6.51946 26.6569 -6.51949 1.20884 GPRESSAVG: 6737000 8.24197 5.63874 26.3194 5.87921 9.46739 -5.90219 26.7894 -6.49322 0.901433 TIMING: 6737000 CPU: 17718.9, 0.00261309/step Wall: 17718.9, 0.00261309/step, 2.36848 hours remaining, 213.839844 MB of memory in use. ENERGY: 6737000 654.3314 1837.4691 1840.4733 101.8856 -213240.9810 18256.0922 0.0000 0.0000 34526.6404 -156024.0890 298.8998 -190550.7294 -155932.7588 298.5362 5.5020 37.4437 562853.7504 6.2082 6.2036 PRESSURE: 6738000 173.143 -1.16589 -75.009 -1.16597 167.771 -20.6653 -75.0072 -20.6659 90.9951 GPRESSURE: 6738000 212.467 -95.8926 -137.298 28.6633 213.505 1.69413 -42.6931 12.4084 91.2422 PRESSAVG: 6738000 19.3713 -13.703 -0.441135 -13.703 4.40588 -10.4232 -0.441114 -10.4232 -34.5967 GPRESSAVG: 6738000 19.3605 -13.6805 -0.327798 -13.6621 4.27457 -10.9298 -0.316792 -10.3055 -34.3835 TIMING: 6738000 CPU: 17721.5, 0.00260563/step Wall: 17721.5, 0.00260563/step, 2.36099 hours remaining, 214.042969 MB of memory in use. ENERGY: 6738000 627.4506 1913.4581 1848.0701 110.0928 -213377.8832 18441.7251 0.0000 0.0000 34652.9037 -155784.1827 299.9928 -190437.0864 -155701.1047 298.8244 143.9699 172.4045 561915.2791 -3.6065 -3.5828 PRESSURE: 6739000 -91.3319 5.9619 -13.9306 5.96189 -19.6598 143.977 -13.9315 143.975 -185.922 GPRESSURE: 6739000 -44.0098 -41.972 -24.7279 71.5665 -22.0517 180.99 3.41545 19.4776 -124.909 PRESSAVG: 6739000 41.5377 -10.6873 0.748541 -10.6873 -37.3248 2.97395 0.748574 2.974 -15.0144 GPRESSAVG: 6739000 41.5725 -10.7458 0.574281 -10.7679 -37.4246 3.68251 0.956559 2.85828 -14.9391 TIMING: 6739000 CPU: 17724.1, 0.00261061/step Wall: 17724.1, 0.00261061/step, 2.36478 hours remaining, 214.042969 MB of memory in use. ENERGY: 6739000 656.1906 1907.7463 1843.5167 110.1587 -213030.2840 17959.5771 0.0000 0.0000 34650.6697 -155902.4249 299.9735 -190553.0946 -155812.1270 298.6423 -98.9711 -63.6568 560277.6261 -3.6005 -3.5971 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6740000 WRITING COORDINATES TO RESTART FILE AT STEP 6740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6740000 -52.7055 -207.944 -52.4099 -207.945 -38.9524 -38.1042 -52.4099 -38.1038 -37.7121 GPRESSURE: 6740000 -2.41782 -151.31 -118.034 -187.352 3.60699 52.844 -53.7371 -151.867 -30.8911 PRESSAVG: 6740000 3.09126 -9.03083 4.48777 -9.03081 21.2863 -31.6099 4.4878 -31.6099 -20.0118 GPRESSAVG: 6740000 3.18668 -8.85153 4.58825 -9.04669 21.0351 -31.6615 4.25613 -31.822 -19.7924 TIMING: 6740000 CPU: 17726.9, 0.00277777/step Wall: 17726.9, 0.00277777/step, 2.51543 hours remaining, 214.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6740000 624.4074 1920.6168 1832.3431 118.0604 -212847.7734 18051.4010 0.0000 0.0000 34218.3635 -156082.5813 296.2310 -190300.9448 -155989.0788 299.0078 -43.1233 -9.9006 562002.5343 1.4553 1.4765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6740000 LDB: ============= START OF LOAD BALANCING ============== 17731.1 LDB: ============== END OF LOAD BALANCING =============== 17731.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17731.1 LDB: ============= START OF LOAD BALANCING ============== 17731.3 LDB: Largest compute 5797 load 0.024822 is 20.6% of average load 0.120465 LDB: Average compute 0.001354 is 1.1% of average load 0.120465 LDB: TIME 17731.3 LOAD: AVG 0.120465 MAX 0.169831 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.879 MB LDB: TIME 17731.3 LOAD: AVG 0.120465 MAX 0.169831 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.062 MB LDB: TIME 17731.3 LOAD: AVG 0.120465 MAX 0.169831 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17731.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17731.3 PRESSURE: 6741000 -245.538 130.241 75.0319 130.242 102.483 -97.7882 75.0316 -97.7889 111.162 GPRESSURE: 6741000 -248.506 228.534 75.1538 39.9978 163.13 -48.6551 32.0385 -74.0588 145.407 PRESSAVG: 6741000 6.53111 18.643 13.1203 18.643 0.60309 -2.83987 13.1203 -2.83986 18.6357 GPRESSAVG: 6741000 6.35603 18.6613 13.6089 18.2872 0.812228 -3.17859 12.8125 -2.86762 18.5469 TIMING: 6741000 CPU: 17729.5, 0.00262295/step Wall: 17729.5, 0.00262295/step, 2.3745 hours remaining, 211.457031 MB of memory in use. ENERGY: 6741000 622.9769 1873.0342 1837.7078 105.9886 -213223.8500 18305.5997 0.0000 0.0000 34324.2428 -156154.3000 297.1476 -190478.5427 -156058.7218 298.2761 -10.6312 20.0101 562205.0178 8.5900 8.5717 PRESSURE: 6742000 337.259 -127.459 65.0567 -127.458 -116.255 23.5253 65.0563 23.5247 -113.438 GPRESSURE: 6742000 381.34 -169.22 15.7974 -89.2483 -81.1691 -54.0024 53.16 112.667 -90.4303 PRESSAVG: 6742000 -11.949 40.985 -9.42953 40.985 8.37342 -21.7788 -9.42952 -21.7788 -11.4506 GPRESSAVG: 6742000 -11.7528 40.8415 -9.919 41.3692 8.24257 -21.8726 -9.36676 -21.7058 -11.6506 TIMING: 6742000 CPU: 17732.1, 0.00260616/step Wall: 17732.1, 0.00260616/step, 2.35857 hours remaining, 211.457031 MB of memory in use. ENERGY: 6742000 601.5277 1880.2850 1845.6845 114.3082 -213193.5572 18310.3708 0.0000 0.0000 34381.0661 -156060.3151 297.6395 -190441.3812 -155961.4166 297.2800 35.8552 69.9134 562648.1942 -5.0087 -5.0536 PRESSURE: 6743000 187.527 246.736 -54.5396 246.735 -305.163 37.3732 -54.5398 37.3728 170.101 GPRESSURE: 6743000 196.247 216.857 -98.1535 242.292 -279.512 47.5817 -42.6583 50.4726 249.669 PRESSAVG: 6743000 -27.6122 -8.13582 -15.8466 -8.13582 17.2107 38.3817 -15.8466 38.3818 0.380833 GPRESSAVG: 6743000 -27.6151 -8.54586 -15.9286 -8.17776 17.0258 38.3034 -15.696 38.0616 0.562068 TIMING: 6743000 CPU: 17734.7, 0.00259676/step Wall: 17734.7, 0.00259676/step, 2.34935 hours remaining, 211.457031 MB of memory in use. ENERGY: 6743000 672.8299 1965.9131 1832.5584 114.2509 -213264.1910 18308.4400 0.0000 0.0000 34412.2608 -155957.9379 297.9096 -190370.1987 -155863.6228 298.7265 17.4887 55.4679 560343.0778 -3.3402 -3.3424 PRESSURE: 6744000 133.005 -2.33277 -53.108 -2.33338 191.466 44.4519 -53.1095 44.4515 147.71 GPRESSURE: 6744000 186.212 2.37155 20.8749 -9.43462 195.662 45.0537 -80.5597 18.2636 205.076 PRESSAVG: 6744000 37.0431 -8.15054 4.18076 -8.15051 -27.4082 -18.9241 4.18078 -18.9241 13.6368 GPRESSAVG: 6744000 37.0697 -7.75668 4.49701 -7.97319 -27.4189 -18.8772 4.12094 -18.6114 13.5349 TIMING: 6744000 CPU: 17737.3, 0.0026049/step Wall: 17737.3, 0.0026049/step, 2.35599 hours remaining, 211.457031 MB of memory in use. ENERGY: 6744000 657.6289 1927.2957 1790.5633 97.5617 -213509.6143 18571.1537 0.0000 0.0000 34571.9193 -155893.4917 299.2918 -190465.4110 -155799.9700 298.6779 157.3938 195.6500 560973.2245 7.7572 7.7286 LDB: ============= START OF LOAD BALANCING ============== 17741.5 LDB: ============== END OF LOAD BALANCING =============== 17741.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17741.5 LDB: ============= START OF LOAD BALANCING ============== 17741.7 LDB: Largest compute 5797 load 0.024507 is 20.4% of average load 0.120359 LDB: Average compute 0.001358 is 1.1% of average load 0.120359 LDB: TIME 17741.7 LOAD: AVG 0.120359 MAX 0.171693 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.879 MB LDB: TIME 17741.7 LOAD: AVG 0.120359 MAX 0.171693 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: TIME 17741.7 LOAD: AVG 0.120359 MAX 0.171693 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17741.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17741.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6745000 WRITING COORDINATES TO RESTART FILE AT STEP 6745000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6745000 153.082 -19.9787 -107.409 -19.9783 -346.503 143.054 -107.409 143.055 88.1903 GPRESSURE: 6745000 187.718 -22.4736 -129.083 -55.2605 -321.266 127.4 -68.5507 89.5741 121.628 PRESSAVG: 6745000 10.6578 -6.61698 14.2863 -6.61698 -38.9323 -11.2627 14.2864 -11.2627 21.573 GPRESSAVG: 6745000 10.7697 -6.93062 14.4953 -6.83601 -38.9309 -11.6433 13.9279 -11.1321 21.4635 TIMING: 6745000 CPU: 17740, 0.00268143/step Wall: 17740, 0.00268143/step, 2.42446 hours remaining, 211.527344 MB of memory in use. ENERGY: 6745000 641.6305 1889.6783 1860.8865 106.2925 -212830.3569 18159.9397 0.0000 0.0000 34584.2789 -155587.6505 299.3988 -190171.9295 -155488.2684 298.8634 -35.0769 -3.9734 562844.8844 -2.2338 -2.2325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6745000 WRITING VELOCITIES TO RESTART FILE AT STEP 6745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6746000 24.7944 44.039 -129.919 44.0407 -182.801 -142.096 -129.92 -142.094 119.024 GPRESSURE: 6746000 -4.50987 129.359 -159.386 38.941 -67.9986 -210.244 -126.876 -151.012 135.059 PRESSAVG: 6746000 -5.65846 31.9278 -30.4349 31.9278 -44.2758 -5.62687 -30.4348 -5.62691 46.2612 GPRESSAVG: 6746000 -5.72412 31.534 -31.1593 32.1134 -44.5048 -5.1608 -29.9939 -6.41223 46.2202 TIMING: 6746000 CPU: 17742.6, 0.00261568/step Wall: 17742.6, 0.00261568/step, 2.36428 hours remaining, 211.527344 MB of memory in use. ENERGY: 6746000 617.2609 1887.3368 1850.1012 115.4084 -212878.6459 18139.3243 0.0000 0.0000 34612.2203 -155656.9938 299.6407 -190269.2142 -155565.7082 299.0802 -12.9942 20.8501 561587.5856 -1.2244 -1.3363 PRESSURE: 6747000 -195.388 -0.718614 -54.5614 -0.718506 -15.863 3.07242 -54.562 3.07215 111.077 GPRESSURE: 6747000 -133.249 -7.39622 -91.2035 -55.1804 -24.1221 -36.0177 -36.4796 38.4602 142.563 PRESSAVG: 6747000 -46.7625 17.0267 -19.1764 17.0267 15.1549 23.8239 -19.1764 23.8239 23.9902 GPRESSAVG: 6747000 -46.8041 17.1338 -18.8336 17.3476 15.0863 23.687 -18.9665 23.752 23.9617 TIMING: 6747000 CPU: 17745.2, 0.00260666/step Wall: 17745.2, 0.00260666/step, 2.35541 hours remaining, 211.527344 MB of memory in use. ENERGY: 6747000 639.4089 1840.9123 1843.7976 104.7012 -213088.0066 18147.5400 0.0000 0.0000 34476.9359 -156034.7108 298.4695 -190511.6467 -155936.0608 298.9710 -33.3914 -4.9360 561558.3023 -2.5391 -2.5854 PRESSURE: 6748000 11.1677 -185.287 53.1713 -185.287 -243.154 -37.3736 53.1708 -37.3721 13.199 GPRESSURE: 6748000 11.2241 -176.049 68.8706 -165.075 -171.852 -22.3254 67.7176 -81.469 49.0286 PRESSAVG: 6748000 20.771 -2.43622 -31.5517 -2.43625 -3.14755 7.92353 -31.5517 7.92357 4.52602 GPRESSAVG: 6748000 20.7633 -1.98981 -31.8879 -2.5011 -3.11641 7.73044 -31.7501 8.11463 4.43512 TIMING: 6748000 CPU: 17747.8, 0.00260743/step Wall: 17747.8, 0.00260743/step, 2.35538 hours remaining, 211.527344 MB of memory in use. ENERGY: 6748000 635.8974 1848.1887 1851.4166 105.8812 -213154.2220 18190.1804 0.0000 0.0000 34536.0921 -155986.5657 298.9816 -190522.6578 -155890.6422 299.1262 -72.9292 -37.1996 561752.1369 7.3832 7.3607 LDB: ============= START OF LOAD BALANCING ============== 17752 LDB: ============== END OF LOAD BALANCING =============== 17752 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17752 LDB: ============= START OF LOAD BALANCING ============== 17752.3 LDB: Largest compute 5797 load 0.024097 is 20.0% of average load 0.120442 LDB: Average compute 0.001349 is 1.1% of average load 0.120442 LDB: TIME 17752.3 LOAD: AVG 0.120442 MAX 0.176177 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 17752.3 LOAD: AVG 0.120442 MAX 0.176177 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 17752.3 LOAD: AVG 0.120442 MAX 0.176177 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: ============== END OF LOAD BALANCING =============== 17752.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17752.3 PRESSURE: 6749000 199.114 -3.49288 117.424 -3.49262 60.4562 113.11 117.423 113.109 -108.153 GPRESSURE: 6749000 226.575 15.4622 89.9206 -52.6298 35.4336 77.4269 85.512 106.769 -11.2245 PRESSAVG: 6749000 7.23207 -4.02088 10.915 -4.02085 -12.0682 -15.4733 10.915 -15.4733 5.53676 GPRESSAVG: 6749000 7.28952 -4.17827 11.6557 -4.08331 -11.8352 -15.6204 10.638 -15.2703 5.52887 TIMING: 6749000 CPU: 17750.5, 0.00262908/step Wall: 17750.5, 0.00262908/step, 2.37421 hours remaining, 211.328125 MB of memory in use. ENERGY: 6749000 574.2693 1850.8037 1851.0440 105.2295 -213420.5014 18256.8047 0.0000 0.0000 34562.0804 -156220.2699 299.2066 -190782.3503 -156113.5064 298.4663 50.4724 83.5946 560974.1774 0.2336 0.3277 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6750000 WRITING COORDINATES TO RESTART FILE AT STEP 6750000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6750000 27.9781 28.0963 -92.9098 28.0965 -143.531 120.639 -92.9098 120.639 158.607 GPRESSURE: 6750000 43.0049 53.1752 -118.73 37.256 -50.2405 74.3406 -111.261 160.367 146.108 PRESSAVG: 6750000 -6.80989 -8.96353 -24.4797 -8.96355 7.64607 8.13901 -24.4797 8.13906 16.976 GPRESSAVG: 6750000 -6.65283 -9.05144 -25.2406 -8.89304 7.63525 8.36637 -24.2276 7.53286 16.8716 TIMING: 6750000 CPU: 17753.1, 0.00261612/step Wall: 17753.1, 0.00261612/step, 2.36177 hours remaining, 211.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6750000 632.3550 1886.2560 1846.4087 93.2372 -213640.5095 18543.6364 0.0000 0.0000 34540.7102 -156097.9060 299.0216 -190638.6162 -156002.4312 297.3785 14.3514 46.2907 563396.0945 5.9374 5.9514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6750000 WRITING VELOCITIES TO RESTART FILE AT STEP 6750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6751000 -135.376 16.9617 2.19389 16.9612 -362.157 99.1906 2.19391 99.1903 -207.413 GPRESSURE: 6751000 -83.5887 17.1585 -20.847 39.5457 -356.931 125.252 -27.2128 85.6919 -171.226 PRESSAVG: 6751000 18.1345 -36.1144 20.3665 -36.1145 6.20836 -13.5116 20.3665 -13.5116 -32.9397 GPRESSAVG: 6751000 18.184 -35.8657 20.2403 -36.2413 6.13288 -13.6977 20.3398 -13.4454 -32.8659 TIMING: 6751000 CPU: 17755.7, 0.00261288/step Wall: 17755.7, 0.00261288/step, 2.35812 hours remaining, 211.640625 MB of memory in use. ENERGY: 6751000 612.5877 1838.1992 1825.9386 109.6447 -212671.3534 17828.3108 0.0000 0.0000 34447.4885 -156009.1838 298.2146 -190456.6723 -155923.1858 297.9618 -234.9821 -203.9152 562760.9556 -2.8656 -2.8497 PRESSURE: 6752000 125.548 -62.6239 -107.941 -62.623 -0.269521 16.8015 -107.94 16.8021 -13.7397 GPRESSURE: 6752000 198.837 -144.387 -50.1598 -58.7088 56.5514 -71.2991 -132.943 -6.7015 -28.5074 PRESSAVG: 6752000 22.161 -17.8207 -0.626284 -17.8207 -15.7577 3.45784 -0.626275 3.45787 1.16729 GPRESSAVG: 6752000 22.0461 -17.555 -0.125127 -18.152 -15.5822 3.78431 -0.503547 3.27771 1.18431 TIMING: 6752000 CPU: 17758.3, 0.00260448/step Wall: 17758.3, 0.00260448/step, 2.34982 hours remaining, 211.640625 MB of memory in use. ENERGY: 6752000 639.0242 1916.7628 1820.3612 97.9158 -213081.6919 18150.2594 0.0000 0.0000 34574.5338 -155882.8348 299.3144 -190457.3686 -155790.4592 298.0586 37.1797 75.6270 560478.1953 2.5235 2.5494 LDB: ============= START OF LOAD BALANCING ============== 17762.5 LDB: ============== END OF LOAD BALANCING =============== 17762.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17762.5 LDB: ============= START OF LOAD BALANCING ============== 17762.7 LDB: Largest compute 5797 load 0.025035 is 20.8% of average load 0.120416 LDB: Average compute 0.001345 is 1.1% of average load 0.120416 LDB: TIME 17762.7 LOAD: AVG 0.120416 MAX 0.173565 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 17762.7 LOAD: AVG 0.120416 MAX 0.173565 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: TIME 17762.7 LOAD: AVG 0.120416 MAX 0.173565 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17762.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17762.7 PRESSURE: 6753000 -188.35 32.607 25.2511 32.6074 124.654 -98.5595 25.2504 -98.559 -181.164 GPRESSURE: 6753000 -146.272 57.5109 -15.5079 82.0193 99.0758 -97.4188 63.7746 -26.9804 -95.2872 PRESSAVG: 6753000 18.1938 28.4441 4.77921 28.4441 16.8244 -22.9469 4.77924 -22.9469 -26.274 GPRESSAVG: 6753000 18.2341 28.0446 4.06289 28.6672 16.6883 -22.9067 4.98492 -22.5011 -26.3981 TIMING: 6753000 CPU: 17760.9, 0.00261684/step Wall: 17760.9, 0.00261684/step, 2.36024 hours remaining, 210.875000 MB of memory in use. ENERGY: 6753000 619.1272 1849.1558 1844.7274 100.6329 -213126.9344 18187.7030 0.0000 0.0000 34271.1668 -156254.4213 296.6881 -190525.5881 -156156.3899 298.1489 -81.6199 -47.4945 563253.2921 2.9147 2.8414 PRESSURE: 6754000 53.126 -111.893 -27.1331 -111.891 57.3134 -160.99 -27.133 -160.993 90.7439 GPRESSURE: 6754000 87.6567 -102.369 -51.0004 -155.476 112.908 -77.638 -67.0057 -205.056 97.5096 PRESSAVG: 6754000 29.897 0.347429 10.6029 0.347402 -0.467384 7.47829 10.6029 7.47832 -11.3985 GPRESSAVG: 6754000 29.9335 0.28041 10.7259 0.671407 -0.589414 7.27868 10.4167 7.34228 -11.4993 TIMING: 6754000 CPU: 17763.5, 0.00260511/step Wall: 17763.5, 0.00260511/step, 2.34894 hours remaining, 211.074219 MB of memory in use. ENERGY: 6754000 667.5038 1845.9068 1830.9853 111.2785 -213422.3995 18317.9313 0.0000 0.0000 34420.2184 -156228.5754 297.9785 -190648.7938 -156135.5502 297.2834 67.0611 99.3581 561027.9758 6.0104 5.9483 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6755000 WRITING COORDINATES TO RESTART FILE AT STEP 6755000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6755000 61.1243 -159.924 143.334 -159.922 80.9453 94.5747 143.334 94.5744 -37.9544 GPRESSURE: 6755000 78.9574 -13.9775 174.455 -163.115 97.3045 36.3489 201.788 66.5453 23.7972 PRESSAVG: 6755000 19.941 39.0631 -20.1259 39.0632 -35.3892 4.78927 -20.1259 4.78926 15.5919 GPRESSAVG: 6755000 19.8004 39.0231 -19.9966 38.8164 -35.476 4.36625 -20.3719 5.13168 15.3652 TIMING: 6755000 CPU: 17766.1, 0.00261758/step Wall: 17766.1, 0.00261758/step, 2.35945 hours remaining, 211.199219 MB of memory in use. ENERGY: 6755000 651.9004 1863.0563 1837.4673 107.9657 -213320.3621 18354.4177 0.0000 0.0000 34760.3609 -155745.1936 300.9231 -190505.5545 -155653.4441 298.8519 34.7051 66.6864 562054.5620 0.0479 -0.1035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6755000 WRITING VELOCITIES TO RESTART FILE AT STEP 6755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6756000 180.89 112.831 147.538 112.83 -91.4472 -189.359 147.538 -189.36 205.501 GPRESSURE: 6756000 243.574 111.256 158.05 139.901 -69.8296 -139.869 93.8238 -203.003 223.522 PRESSAVG: 6756000 13.2216 1.17245 14.0825 1.17244 -12.0832 15.1642 14.0825 15.1642 -3.08615 GPRESSAVG: 6756000 13.049 0.526313 13.5954 1.32964 -12.0119 15.3726 14.2773 14.8169 -3.08585 TIMING: 6756000 CPU: 17768.8, 0.00261104/step Wall: 17768.8, 0.00261104/step, 2.35284 hours remaining, 211.199219 MB of memory in use. ENERGY: 6756000 651.9695 1936.5930 1849.6322 100.9708 -212974.1260 18397.8614 0.0000 0.0000 34400.5810 -155636.5181 297.8085 -190037.0991 -155542.9708 299.7312 98.3147 132.4223 562372.4586 -0.6492 -0.6829 LDB: ============= START OF LOAD BALANCING ============== 17772.9 LDB: ============== END OF LOAD BALANCING =============== 17772.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17772.9 LDB: ============= START OF LOAD BALANCING ============== 17773.2 LDB: Largest compute 5797 load 0.025514 is 21.2% of average load 0.120362 LDB: Average compute 0.001353 is 1.1% of average load 0.120362 LDB: TIME 17773.2 LOAD: AVG 0.120362 MAX 0.172264 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 17773.2 LOAD: AVG 0.120362 MAX 0.172264 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 17773.2 LOAD: AVG 0.120362 MAX 0.172264 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: ============== END OF LOAD BALANCING =============== 17773.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17773.2 PRESSURE: 6757000 -132.774 108.399 105.941 108.4 70.2929 -13.9497 105.941 -13.9502 78.8285 GPRESSURE: 6757000 -3.26329 106.145 175.899 66.512 73.2704 -12.3149 138.512 -35.746 42.2464 PRESSAVG: 6757000 0.483655 10.2093 35.4759 10.2093 -13.8571 -15.2699 35.4758 -15.27 22.1708 GPRESSAVG: 6757000 0.947179 10.4574 35.9556 10.3265 -14.4787 -15.061 34.9859 -15.1924 22.2687 TIMING: 6757000 CPU: 17771.4, 0.00262372/step Wall: 17771.4, 0.00262372/step, 2.36354 hours remaining, 211.585938 MB of memory in use. ENERGY: 6757000 645.6766 1933.2111 1832.1193 105.1540 -212894.8725 18288.7057 0.0000 0.0000 34581.6355 -155508.3702 299.3759 -190090.0057 -155407.7718 299.7385 5.4492 37.4178 561875.9682 2.9325 2.9124 PRESSURE: 6758000 -2.04733 -32.4677 11.9782 -32.4677 -18.2114 -59.7425 11.9771 -59.7445 -70.9867 GPRESSURE: 6758000 18.086 -17.1509 -71.1429 -138.112 55.7937 -89.3872 74.8206 -36.5833 -70.7023 PRESSAVG: 6758000 6.84204 -2.30571 -6.35862 -2.30571 10.0948 15.3961 -6.35858 15.3961 -13.4504 GPRESSAVG: 6758000 6.49444 -2.38576 -6.64271 -2.68775 10.5191 15.0935 -6.38443 15.2639 -13.4479 TIMING: 6758000 CPU: 17774, 0.00261245/step Wall: 17774, 0.00261245/step, 2.35266 hours remaining, 211.789062 MB of memory in use. ENERGY: 6758000 668.4814 1868.6255 1832.4263 106.3403 -212837.9136 18104.3006 0.0000 0.0000 34493.9689 -155763.7706 298.6169 -190257.7395 -155664.3992 299.2902 -30.4151 1.0591 562822.0671 1.1622 1.1885 PRESSURE: 6759000 62.508 -42.1954 -80.1486 -42.1956 -147.657 -43.7197 -80.1472 -43.7193 -45.4352 GPRESSURE: 6759000 155.277 48.7187 -126.754 -32.5587 -110.036 15.8439 -64.3472 -59.483 -73.7213 PRESSAVG: 6759000 27.307 -32.4883 -6.51822 -32.4883 27.998 22.7496 -6.51823 22.7495 -41.7616 GPRESSAVG: 6759000 27.1802 -31.9227 -6.25253 -32.2791 28.1561 23.1277 -6.95447 22.5803 -41.7323 TIMING: 6759000 CPU: 17776.6, 0.00262004/step Wall: 17776.6, 0.00262004/step, 2.35876 hours remaining, 211.789062 MB of memory in use. ENERGY: 6759000 643.8146 1833.8075 1842.2313 117.8924 -212804.5510 18110.2177 0.0000 0.0000 34603.2404 -155653.3471 299.5629 -190256.5875 -155555.0292 298.3394 -43.5280 -9.4935 562141.1700 4.5145 4.5347 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6760000 WRITING COORDINATES TO RESTART FILE AT STEP 6760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6760000 -17.6932 -101.741 29.549 -101.742 -206.304 -143.15 29.5502 -143.149 -39.308 GPRESSURE: 6760000 6.08433 -134.789 12.2214 -123.617 -191.712 -69.0827 71.2361 -169.058 19.4434 PRESSAVG: 6760000 -10.4656 16.1099 -28.9665 16.1099 2.66796 13.3515 -28.9666 13.3515 14.827 GPRESSAVG: 6760000 -10.1601 15.7359 -29.4957 16.2161 2.4588 13.3082 -28.6661 13.4691 14.5946 TIMING: 6760000 CPU: 17779.3, 0.00269392/step Wall: 17779.3, 0.00269392/step, 2.42453 hours remaining, 211.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6760000 650.3913 1906.9667 1832.9027 128.1866 -212954.9207 18255.9814 0.0000 0.0000 34607.3637 -155573.1283 299.5986 -190180.4921 -155473.6224 299.2677 -87.7684 -55.3946 563117.2997 2.3431 2.2978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6760000 LDB: ============= START OF LOAD BALANCING ============== 17783.5 LDB: ============== END OF LOAD BALANCING =============== 17783.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17783.5 LDB: ============= START OF LOAD BALANCING ============== 17783.7 LDB: Largest compute 5797 load 0.024169 is 20.1% of average load 0.120348 LDB: Average compute 0.001357 is 1.1% of average load 0.120348 LDB: TIME 17783.7 LOAD: AVG 0.120348 MAX 0.172764 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 17783.7 LOAD: AVG 0.120348 MAX 0.172764 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.453 MB LDB: TIME 17783.7 LOAD: AVG 0.120348 MAX 0.172764 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17783.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17783.7 PRESSURE: 6761000 -86.1347 165.528 -193.339 165.527 91.3351 154.141 -193.339 154.142 76.2472 GPRESSURE: 6761000 15.3258 117.96 -188.116 191.272 84.5132 104.99 -85.6459 122.588 74.2884 PRESSAVG: 6761000 2.68928 14.4447 -31.0517 14.4447 -22.2454 -8.03169 -31.0517 -8.03173 27.6644 GPRESSAVG: 6761000 2.67631 14.8895 -30.591 14.2507 -22.234 -7.84529 -31.0445 -8.02233 27.7874 TIMING: 6761000 CPU: 17781.9, 0.0026218/step Wall: 17781.9, 0.00262181/step, 2.3589 hours remaining, 211.328125 MB of memory in use. ENERGY: 6761000 629.3448 1959.9594 1852.6691 103.1257 -212474.6942 18077.2712 0.0000 0.0000 34532.0310 -155320.2929 298.9464 -189852.3239 -155230.6498 300.1591 27.1492 58.0425 563010.5689 2.7028 2.7432 PRESSURE: 6762000 -187.86 -72.2464 -23.3382 -72.2468 64.468 166.137 -23.3387 166.138 -238.842 GPRESSURE: 6762000 -130.434 -25.3333 -159.071 -76.0062 40.4629 157.037 -22.3241 64.1069 -164.595 PRESSAVG: 6762000 -49.2111 0.718629 2.70324 0.718595 25.0689 -0.528019 2.70324 -0.528027 23.3104 GPRESSAVG: 6762000 -48.919 0.201229 2.81142 0.78349 25.3715 -0.592087 3.01876 -0.524885 23.0105 TIMING: 6762000 CPU: 17784.5, 0.00260304/step Wall: 17784.5, 0.00260304/step, 2.34129 hours remaining, 211.531250 MB of memory in use. ENERGY: 6762000 617.5278 1852.3724 1820.5788 103.4600 -212351.4240 18009.9240 0.0000 0.0000 34388.4064 -155559.1545 297.7031 -189947.5610 -155468.5663 299.7761 -120.7446 -84.8554 563530.7440 -0.2773 -0.1790 PRESSURE: 6763000 -0.37384 -174.092 90.1085 -174.093 138.947 62.9755 90.1092 62.9746 -128.192 GPRESSURE: 6763000 44.5645 -204.23 47.9517 -84.0326 123.501 39.5368 104.166 32.2953 -64.3893 PRESSAVG: 6763000 9.87387 -10.2601 -0.958184 -10.2601 24.8859 12.6091 -0.958213 12.6091 -21.0958 GPRESSAVG: 6763000 9.70388 -10.26 -1.89653 -10.2151 24.871 12.6241 -0.797426 12.7999 -20.9707 TIMING: 6763000 CPU: 17787.1, 0.00260339/step Wall: 17787.1, 0.00260339/step, 2.34088 hours remaining, 211.531250 MB of memory in use. ENERGY: 6763000 628.4430 1867.6026 1860.6585 111.8485 -212825.6425 18196.3731 0.0000 0.0000 34453.4557 -155707.2609 298.2662 -190160.7166 -155608.4029 299.5630 3.4605 34.5587 562714.0615 4.5547 4.5347 PRESSURE: 6764000 243.974 28.0109 -33.9722 28.012 257.933 217.641 -33.9723 217.642 335.772 GPRESSURE: 6764000 280.915 49.4698 59.224 24.5829 297.513 214.034 -44.22 186.727 351.133 PRESSAVG: 6764000 -36.7849 -13.76 7.53157 -13.7599 35.1448 -23.6722 7.53157 -23.6722 -6.72631 GPRESSAVG: 6764000 -37.0075 -13.1981 7.84721 -14.1693 35.2228 -23.9881 7.70723 -23.8384 -6.63277 TIMING: 6764000 CPU: 17789.7, 0.00260752/step Wall: 17789.7, 0.00260752/step, 2.34387 hours remaining, 211.531250 MB of memory in use. ENERGY: 6764000 639.4609 1936.6970 1829.4030 104.1236 -213561.6196 18773.8872 0.0000 0.0000 34747.5336 -155530.5143 300.8121 -190278.0479 -155441.8580 299.1126 279.2264 309.8537 562604.5209 -2.7888 -2.8058 LDB: ============= START OF LOAD BALANCING ============== 17793.9 LDB: ============== END OF LOAD BALANCING =============== 17793.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17793.9 LDB: ============= START OF LOAD BALANCING ============== 17794.2 LDB: Largest compute 5797 load 0.025144 is 20.9% of average load 0.120356 LDB: Average compute 0.001360 is 1.1% of average load 0.120356 LDB: TIME 17794.2 LOAD: AVG 0.120356 MAX 0.17508 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 17794.2 LOAD: AVG 0.120356 MAX 0.17508 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 17794.2 LOAD: AVG 0.120356 MAX 0.17508 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17794.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17794.2 PRESSURE: 6765000 -73.3414 -160.879 -52.8996 -160.88 -288.289 50.7712 -52.8989 50.7714 -16.213 GPRESSURE: 6765000 -44.5915 -166.51 -74.6887 -126.492 -225.584 50.475 -38.6668 17.9543 -3.5349 PRESSAVG: 6765000 -15.209 -0.224675 -16.5639 -0.224688 26.0444 -8.56823 -16.5639 -8.56828 3.06197 GPRESSAVG: 6765000 -15.1159 -0.0534271 -16.0113 -0.281653 25.8718 -8.19209 -17.1994 -8.74265 3.05989 TIMING: 6765000 CPU: 17792.4, 0.00262881/step Wall: 17792.4, 0.00262881/step, 2.36228 hours remaining, 211.269531 MB of memory in use. ENERGY: 6765000 633.5031 1901.3613 1871.7853 107.4492 -213128.5467 18202.6129 0.0000 0.0000 34540.0456 -155871.7894 299.0158 -190411.8350 -155780.0980 299.3816 -125.9478 -91.2369 561717.7003 4.6324 4.6053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6765000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6765000 WRITING COORDINATES TO RESTART FILE AT STEP 6765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6766000 30.9168 94.2766 -110.179 94.2783 -34.8854 -154.56 -110.179 -154.56 -80.227 GPRESSURE: 6766000 38.5267 83.1462 -11.5332 63.4044 22.4426 -153.094 -146.185 -151.329 -45.0666 PRESSAVG: 6766000 -20.1843 18.2424 -22.036 18.2423 -5.38479 -6.00008 -22.036 -6.00012 23.1501 GPRESSAVG: 6766000 -20.3996 17.7222 -22.295 18.5765 -5.28847 -6.35919 -21.9833 -5.5358 23.2543 TIMING: 6766000 CPU: 17795, 0.00262483/step Wall: 17795, 0.00262483/step, 2.35797 hours remaining, 211.269531 MB of memory in use. ENERGY: 6766000 631.6559 1851.6437 1848.9574 107.2183 -213073.8998 18210.2214 0.0000 0.0000 34604.5563 -155819.6468 299.5743 -190424.2031 -155721.7176 298.6016 -28.0652 5.3009 562933.6016 -0.8063 -0.8112 PRESSURE: 6767000 -117.516 -89.2547 77.3808 -89.2539 73.7651 44.7112 77.3805 44.7116 -215.665 GPRESSURE: 6767000 -74.4893 -54.0873 90.0543 -67.9066 108.069 108.926 15.5501 16.4955 -184.973 PRESSAVG: 6767000 6.1426 7.22854 -4.35321 7.22856 39.1321 23.7907 -4.3532 23.7907 -30.7675 GPRESSAVG: 6767000 5.96246 7.44351 -4.49056 7.18966 39.3356 24.2216 -4.22802 23.5936 -30.7072 TIMING: 6767000 CPU: 17797.6, 0.00260675/step Wall: 17797.6, 0.00260675/step, 2.34101 hours remaining, 211.269531 MB of memory in use. ENERGY: 6767000 619.0336 1849.6623 1859.8966 101.3601 -212993.0726 18186.0997 0.0000 0.0000 34475.2836 -155901.7367 298.4552 -190377.0203 -155812.7229 298.4347 -86.4717 -50.4644 562372.1114 4.8357 4.8636 PRESSURE: 6768000 134.681 73.6208 158.224 73.6216 48.1284 117.241 158.224 117.24 -7.62839 GPRESSURE: 6768000 185.366 70.9352 252.532 34.0074 11.6758 116.876 72.7078 59.2686 83.0036 PRESSAVG: 6768000 -2.05401 13.0023 -21.6441 13.0023 21.1297 15.7512 -21.6441 15.7512 -14.0401 GPRESSAVG: 6768000 -1.9355 13.3235 -21.6253 12.7063 21.0254 15.1629 -21.3612 15.5392 -14.1789 TIMING: 6768000 CPU: 17800.2, 0.00261256/step Wall: 17800.2, 0.00261256/step, 2.3455 hours remaining, 211.269531 MB of memory in use. ENERGY: 6768000 622.3417 1889.9559 1861.1476 117.2995 -213269.8966 18257.7997 0.0000 0.0000 34487.6413 -156033.7110 298.5622 -190521.3523 -155943.3549 298.8990 58.3938 93.3483 562083.5813 1.6785 1.6370 LDB: ============= START OF LOAD BALANCING ============== 17804.4 LDB: ============== END OF LOAD BALANCING =============== 17804.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17804.4 LDB: ============= START OF LOAD BALANCING ============== 17804.6 LDB: Largest compute 5797 load 0.024802 is 20.6% of average load 0.120371 LDB: Average compute 0.001362 is 1.1% of average load 0.120371 LDB: TIME 17804.6 LOAD: AVG 0.120371 MAX 0.17406 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 17804.6 LOAD: AVG 0.120371 MAX 0.17406 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 17804.6 LOAD: AVG 0.120371 MAX 0.17406 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: ============== END OF LOAD BALANCING =============== 17804.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17804.6 PRESSURE: 6769000 -107.098 110.84 128.164 110.841 281.351 49.2247 128.163 49.226 117.543 GPRESSURE: 6769000 -124.041 142.942 151.333 45.9474 296.708 -12.0267 79.4363 79.3102 225.663 PRESSAVG: 6769000 -8.93952 5.51588 17.7754 5.5159 47.868 11.6394 17.7754 11.6394 -40.6549 GPRESSAVG: 6769000 -9.2003 5.51768 17.9166 5.84187 47.9749 11.8774 16.9515 11.9247 -40.6417 TIMING: 6769000 CPU: 17802.8, 0.00262745/step Wall: 17802.8, 0.00262745/step, 2.35813 hours remaining, 211.527344 MB of memory in use. ENERGY: 6769000 649.4677 1877.2768 1839.5730 99.2845 -213254.3519 18501.1271 0.0000 0.0000 34417.4217 -155870.2011 297.9543 -190287.6229 -155774.7879 298.3748 97.2655 132.7768 560430.4908 -0.5755 -0.6224 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6770000 WRITING COORDINATES TO RESTART FILE AT STEP 6770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6770000 -26.0637 110.609 91.2251 110.61 -149.012 -150.252 91.2237 -150.252 -127.136 GPRESSURE: 6770000 1.77064 84.5021 135.228 155.616 -71.9003 -170.66 25.2775 -134.883 -136.146 PRESSAVG: 6770000 18.137 1.39943 35.8586 1.39941 13.6017 4.43511 35.8586 4.4351 -19.4756 GPRESSAVG: 6770000 18.246 0.51806 36.0445 1.8611 13.5186 4.39594 36.379 4.075 -19.6199 TIMING: 6770000 CPU: 17805.5, 0.00262591/step Wall: 17805.5, 0.00262591/step, 2.35603 hours remaining, 211.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6770000 599.9325 1889.8233 1860.5056 106.9661 -213160.7904 18081.3816 0.0000 0.0000 34642.8367 -155979.3446 299.9057 -190622.1813 -155888.8206 298.4775 -100.7373 -68.7586 562675.0944 4.0877 4.0482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6770000 WRITING VELOCITIES TO RESTART FILE AT STEP 6770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6771000 54.9523 26.4656 67.1334 26.4662 -12.7034 -68.301 67.133 -68.3021 -178.469 GPRESSURE: 6771000 35.8716 0.642188 74.3162 20.6299 37.1953 -2.78232 87.5433 -85.5418 -111.371 PRESSAVG: 6771000 -3.5469 34.7149 55.6575 34.7149 -3.69674 -44.4942 55.6575 -44.4942 -1.42364 GPRESSAVG: 6771000 -3.64069 34.7105 55.3811 34.2042 -3.60917 -44.4124 55.4301 -44.5815 -1.25292 TIMING: 6771000 CPU: 17808.1, 0.0026209/step Wall: 17808.1, 0.0026209/step, 2.3508 hours remaining, 211.730469 MB of memory in use. ENERGY: 6771000 639.5510 1926.3968 1841.1709 107.2250 -213170.6659 18282.0410 0.0000 0.0000 34570.6390 -155803.6422 299.2807 -190374.2811 -155707.3640 298.7190 -45.4068 -12.7679 561331.3417 -2.8891 -2.8343 PRESSURE: 6772000 71.367 119.725 81.6636 119.724 -6.41374 124.792 81.6629 124.79 -124.822 GPRESSURE: 6772000 87.3169 128.074 52.8619 88.7704 63.7245 71.1851 85.0289 123.706 -112.675 PRESSAVG: 6772000 22.0638 -3.98551 2.06068 -3.98553 10.1996 13.0457 2.06067 13.0457 -1.32254 GPRESSAVG: 6772000 22.176 -4.04962 1.89549 -3.74546 10.0538 13.5391 2.41039 12.8956 -1.3834 TIMING: 6772000 CPU: 17810.7, 0.00261328/step Wall: 17810.7, 0.00261328/step, 2.34324 hours remaining, 211.730469 MB of memory in use. ENERGY: 6772000 668.6984 1826.2109 1840.6374 108.5482 -213251.0331 18322.1881 0.0000 0.0000 34656.7623 -155827.9877 300.0263 -190484.7501 -155727.2754 299.0403 -19.9562 12.7887 561991.2308 10.3136 10.2821 LDB: ============= START OF LOAD BALANCING ============== 17814.9 LDB: ============== END OF LOAD BALANCING =============== 17814.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17814.9 LDB: ============= START OF LOAD BALANCING ============== 17815.1 LDB: Largest compute 5797 load 0.024599 is 20.4% of average load 0.120402 LDB: Average compute 0.001355 is 1.1% of average load 0.120402 LDB: TIME 17815.1 LOAD: AVG 0.120402 MAX 0.173905 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 17815.1 LOAD: AVG 0.120402 MAX 0.173905 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: TIME 17815.1 LOAD: AVG 0.120402 MAX 0.173905 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: ============== END OF LOAD BALANCING =============== 17815.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17815.1 PRESSURE: 6773000 -49.2687 6.32891 -221.295 6.32893 21.7939 -79.66 -221.296 -79.6606 179.486 GPRESSURE: 6773000 -85.0211 -29.3464 -165.71 -2.88967 123.071 -101.572 -197.232 -67.6326 210.789 PRESSAVG: 6773000 10.0119 11.6133 -13.3833 11.6133 11.4343 -30.7732 -13.3833 -30.7733 -1.61467 GPRESSAVG: 6773000 10.0263 12.0708 -13.6961 11.3823 11.4303 -31.0847 -13.067 -30.6874 -1.60907 TIMING: 6773000 CPU: 17813.3, 0.00263251/step Wall: 17813.3, 0.00263251/step, 2.35975 hours remaining, 210.757812 MB of memory in use. ENERGY: 6773000 615.5717 1865.4609 1851.9369 90.1476 -213242.3180 18397.6044 0.0000 0.0000 34522.3347 -155899.2620 298.8625 -190421.5966 -155811.4758 298.4198 50.6704 82.9464 562462.0194 6.6105 6.6158 PRESSURE: 6774000 -76.127 84.2213 21.6485 84.2215 -50.1821 -113.635 21.6484 -113.635 -104.085 GPRESSURE: 6774000 -6.83628 112.908 34.9723 63.0501 -20.4525 -163.224 21.3931 -103.544 -106.606 PRESSAVG: 6774000 -2.68997 -5.34508 35.8949 -5.34507 -27.7968 8.91769 35.895 8.91772 34.7613 GPRESSAVG: 6774000 -2.57881 -5.65243 36.3237 -5.40377 -27.7918 8.63799 35.6176 8.95302 34.8892 TIMING: 6774000 CPU: 17815.9, 0.00260495/step Wall: 17815.9, 0.00260495/step, 2.33433 hours remaining, 210.960938 MB of memory in use. ENERGY: 6774000 636.6999 1879.6047 1836.2186 107.2344 -212664.7925 18027.7389 0.0000 0.0000 34638.3885 -155538.9074 299.8672 -190177.2960 -155439.0405 299.4298 -76.7980 -44.6315 563749.9104 1.4248 1.5062 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6775000 WRITING COORDINATES TO RESTART FILE AT STEP 6775000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6775000 -86.0101 3.50299 -154.815 3.50277 -191.154 31.4481 -154.815 31.4476 13.8971 GPRESSURE: 6775000 -54.3831 -18.6774 -82.4657 -34.3902 -149.319 4.73963 -169.595 57.4333 44.2064 PRESSAVG: 6775000 1.70569 -13.2273 8.99232 -13.2273 -13.8019 4.93393 8.99231 4.93393 3.82363 GPRESSAVG: 6775000 1.72184 -13.3516 8.98215 -12.9349 -13.9384 5.0627 9.26081 4.79132 3.93956 TIMING: 6775000 CPU: 17818.6, 0.00269241/step Wall: 17818.6, 0.00269241/step, 2.41195 hours remaining, 210.960938 MB of memory in use. ENERGY: 6775000 616.6079 1875.7293 1830.6097 100.5559 -212517.5971 17832.1061 0.0000 0.0000 34405.0139 -155856.9743 297.8468 -190261.9882 -155762.2464 299.0013 -87.7558 -53.1651 560922.0029 -2.7575 -2.7590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6775000 WRITING VELOCITIES TO RESTART FILE AT STEP 6775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6776000 -39.8378 -9.43881 -26.8191 -9.4394 -291.931 -170.117 -26.8191 -170.116 -121.372 GPRESSURE: 6776000 -82.7983 -147.876 -55.4919 24.2489 -181.045 -219.583 -15.9986 -153.205 -91.7089 PRESSAVG: 6776000 -14.5383 -5.80607 -11.803 -5.8061 25.1447 -6.98727 -11.803 -6.98728 5.47366 GPRESSAVG: 6776000 -14.4953 -5.68754 -11.8787 -5.91921 25.1982 -6.94104 -12.156 -6.77679 5.41487 TIMING: 6776000 CPU: 17821.2, 0.00261425/step Wall: 17821.2, 0.00261425/step, 2.34121 hours remaining, 210.960938 MB of memory in use. ENERGY: 6776000 664.1577 1944.1391 1844.9045 112.7833 -212763.7686 18011.2198 0.0000 0.0000 34551.5484 -155635.0158 299.1154 -190186.5643 -155538.5797 299.0107 -151.0469 -118.5173 562577.2043 5.3600 5.3726 LDB: ============= START OF LOAD BALANCING ============== 17825.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17825.4 LDB: =============== DONE WITH MIGRATION ================ 17825.4 LDB: ============= START OF LOAD BALANCING ============== 17825.7 LDB: Largest compute 5797 load 0.024047 is 20.0% of average load 0.120381 LDB: Average compute 0.001357 is 1.1% of average load 0.120381 LDB: TIME 17825.7 LOAD: AVG 0.120381 MAX 0.174935 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 17825.7 LOAD: AVG 0.120381 MAX 0.174935 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 17825.7 LOAD: AVG 0.120381 MAX 0.174935 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 17825.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17825.7 PRESSURE: 6777000 -86.0086 -91.6398 8.80438 -91.6406 -206.925 -63.7637 8.80384 -63.766 -127.235 GPRESSURE: 6777000 -46.5181 -89.7184 -15.1828 -147.769 -129.654 20.0334 20.6326 -102.512 -139.196 PRESSAVG: 6777000 -18.1656 -2.26334 5.97466 -2.26338 27.3214 1.8667 5.97467 1.86669 -2.10036 GPRESSAVG: 6777000 -18.3813 -2.07625 5.74916 -2.70264 27.1078 2.35527 6.0098 2.08355 -1.92751 TIMING: 6777000 CPU: 17823.9, 0.00262893/step Wall: 17823.9, 0.00262893/step, 2.35363 hours remaining, 211.527344 MB of memory in use. ENERGY: 6777000 613.7278 1937.0951 1828.7239 110.3711 -213235.3834 18066.7823 0.0000 0.0000 34378.9246 -156299.7586 297.6210 -190678.6832 -156208.6684 298.4874 -140.0561 -105.1227 562105.2290 2.3518 2.2663 PRESSURE: 6778000 -199.346 -17.1333 94.1494 -17.1324 73.304 -60.6668 94.1504 -60.6654 -1.54001 GPRESSURE: 6778000 -144.747 5.26588 5.57731 -52.6161 118.152 -38.3544 1.36279 -55.626 2.90258 PRESSAVG: 6778000 8.37983 -2.58402 4.38614 -2.58403 -23.8336 18.8103 4.38612 18.8103 10.3738 GPRESSAVG: 6778000 8.65798 -3.09387 4.40883 -2.4631 -23.9026 18.2623 4.47537 18.5917 10.2434 TIMING: 6778000 CPU: 17826.5, 0.00261387/step Wall: 17826.5, 0.00261387/step, 2.33941 hours remaining, 211.527344 MB of memory in use. ENERGY: 6778000 623.7594 1903.1454 1809.5530 115.8200 -213076.6771 18102.9486 0.0000 0.0000 34505.4331 -156016.0177 298.7162 -190521.4508 -155924.2130 297.5894 -42.5272 -7.8976 562715.5782 -1.6933 -1.6671 PRESSURE: 6779000 33.8733 39.0742 50.8336 39.0737 97.796 -7.99598 50.8324 -7.99647 -191.875 GPRESSURE: 6779000 41.7206 34.9873 70.2163 -1.31367 140.281 17.9655 17.9853 -30.3397 -143.053 PRESSAVG: 6779000 31.2691 2.37441 7.13793 2.37438 -20.2696 5.15468 7.13793 5.15465 -20.5101 GPRESSAVG: 6779000 31.3955 2.93465 7.0962 2.48122 -20.205 5.18693 6.94886 5.34053 -20.6961 TIMING: 6779000 CPU: 17829.1, 0.00261365/step Wall: 17829.1, 0.00261365/step, 2.33849 hours remaining, 211.527344 MB of memory in use. ENERGY: 6779000 650.9037 1883.0056 1839.4390 108.9828 -213230.3054 18228.9673 0.0000 0.0000 34493.3119 -156025.6951 298.6113 -190519.0069 -155934.7976 298.2630 -20.0687 12.9832 560880.4936 -3.1702 -3.1685 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6780000 WRITING COORDINATES TO RESTART FILE AT STEP 6780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6780000 -112.541 -57.4218 -124.916 -57.4219 -114.016 10.5763 -124.916 10.5754 -76.9826 GPRESSURE: 6780000 -68.7671 -43.7975 -118.369 -144.385 -115.824 22.6147 -92.8719 3.67427 -4.75723 PRESSAVG: 6780000 29.4739 8.31742 -25.7169 8.31747 -13.6662 4.49046 -25.7169 4.49046 -17.1129 GPRESSAVG: 6780000 29.3361 8.22336 -25.6244 8.51597 -13.5765 4.7503 -25.3351 3.98951 -16.8803 TIMING: 6780000 CPU: 17832, 0.0029228/step Wall: 17832, 0.0029228/step, 2.61428 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6780000 640.4129 1816.6692 1845.6010 102.2587 -212877.7541 18031.5124 0.0000 0.0000 34736.2552 -155705.0448 300.7144 -190441.3000 -155611.1619 298.7756 -101.1797 -63.1163 561283.5351 -0.4351 -0.3736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6780000 WRITING VELOCITIES TO RESTART FILE AT STEP 6780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17836.2 LDB: ============== END OF LOAD BALANCING =============== 17836.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17836.2 LDB: ============= START OF LOAD BALANCING ============== 17836.5 LDB: Largest compute 5797 load 0.024140 is 20.1% of average load 0.120312 LDB: Average compute 0.001361 is 1.1% of average load 0.120312 LDB: TIME 17836.5 LOAD: AVG 0.120312 MAX 0.17149 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 214.613 MB LDB: TIME 17836.5 LOAD: AVG 0.120312 MAX 0.17149 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.684 MB LDB: TIME 17836.5 LOAD: AVG 0.120312 MAX 0.17149 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.684 MB LDB: ============== END OF LOAD BALANCING =============== 17836.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17836.5 PRESSURE: 6781000 -75.9141 78.5675 -154.154 78.5676 38.8864 -18.0355 -154.155 -18.0362 182.605 GPRESSURE: 6781000 39.0735 92.814 -164.852 38.4972 47.1188 -18.3414 -67.1053 -0.230213 149.207 PRESSAVG: 6781000 5.46585 -23.2701 -13.1438 -23.2702 -6.58095 -13.2432 -13.1438 -13.2432 16.7398 GPRESSAVG: 6781000 5.46042 -23.2788 -13.1769 -23.5466 -6.41969 -13.3707 -12.9677 -13.3344 16.2843 TIMING: 6781000 CPU: 17834.7, 0.0026344/step Wall: 17834.7, 0.0026344/step, 2.35559 hours remaining, 211.324219 MB of memory in use. ENERGY: 6781000 657.8190 1902.0156 1847.0042 104.1211 -212657.5528 18036.6727 0.0000 0.0000 34782.5954 -155327.3249 301.1156 -190109.9203 -155229.2391 299.8680 48.5259 78.4664 562382.4784 5.2082 5.1083 PRESSURE: 6782000 -48.7002 -177.129 -66.5781 -177.128 -179.745 29.0546 -66.5782 29.0517 30.3129 GPRESSURE: 6782000 -38.7554 -194.018 -134.561 -194.133 -126.64 125.902 79.0618 -26.9002 60.71 PRESSAVG: 6782000 -20.6816 9.54853 8.87063 9.54855 10.7552 9.02561 8.87063 9.0256 24.3928 GPRESSAVG: 6782000 -20.633 9.27511 8.76271 9.26213 10.5721 8.71153 8.23217 9.41899 24.5662 TIMING: 6782000 CPU: 17837.3, 0.00261284/step Wall: 17837.3, 0.00261284/step, 2.33559 hours remaining, 211.324219 MB of memory in use. ENERGY: 6782000 638.3376 1963.2977 1846.2668 121.2419 -212590.9614 18114.6181 0.0000 0.0000 34531.4088 -155375.7905 298.9411 -189907.1993 -155285.5177 300.0340 -66.0442 -34.8953 563483.5387 4.8221 4.8351 PRESSURE: 6783000 -30.8032 -112.341 -25.4628 -112.34 -96.0071 22.5454 -25.4627 22.5448 -14.1226 GPRESSURE: 6783000 29.9493 -85.2783 -12.7363 -51.7248 -64.7405 -34.0635 -75.9968 75.751 -3.00492 PRESSAVG: 6783000 -19.72 20.547 -9.60024 20.547 -4.90001 -5.43209 -9.60023 -5.43207 32.8548 GPRESSAVG: 6783000 -19.6465 20.9147 -9.54344 20.7631 -4.88643 -5.40749 -9.58824 -5.69448 32.8444 TIMING: 6783000 CPU: 17839.9, 0.00261083/step Wall: 17839.9, 0.00261083/step, 2.33306 hours remaining, 211.324219 MB of memory in use. ENERGY: 6783000 619.9032 1922.9152 1835.1180 103.2603 -212517.6869 17987.2789 0.0000 0.0000 34646.3772 -155402.8341 299.9363 -190049.2113 -155303.6043 299.9215 -46.9776 -12.5987 562207.3699 2.7449 2.7705 PRESSURE: 6784000 -120.354 -51.3289 -175.101 -51.328 33.999 52.088 -175.101 52.0881 297.825 GPRESSURE: 6784000 -80.9771 -90.9119 -194.381 -82.492 16.0044 17.4992 -174.202 48.446 364.808 PRESSAVG: 6784000 -23.8743 21.7545 -0.215389 21.7546 -24.8469 6.47764 -0.215383 6.47759 35.4923 GPRESSAVG: 6784000 -24.0551 21.7932 -0.209243 21.6654 -24.5828 6.2216 0.384153 6.55719 35.555 TIMING: 6784000 CPU: 17842.5, 0.00260492/step Wall: 17842.5, 0.00260492/step, 2.32706 hours remaining, 211.324219 MB of memory in use. ENERGY: 6784000 634.7685 1921.7418 1861.7025 100.5389 -213040.2344 18204.0363 0.0000 0.0000 34622.3720 -155695.0743 299.7285 -190317.4463 -155603.6725 299.2227 70.4902 99.9452 562729.2680 -4.4097 -4.3610 LDB: ============= START OF LOAD BALANCING ============== 17846.6 LDB: ============== END OF LOAD BALANCING =============== 17846.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17846.6 LDB: ============= START OF LOAD BALANCING ============== 17846.9 LDB: Largest compute 5797 load 0.024098 is 20.0% of average load 0.120315 LDB: Average compute 0.001356 is 1.1% of average load 0.120315 LDB: TIME 17846.9 LOAD: AVG 0.120315 MAX 0.171648 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.355 MB LDB: TIME 17846.9 LOAD: AVG 0.120315 MAX 0.171648 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: TIME 17846.9 LOAD: AVG 0.120315 MAX 0.171648 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: ============== END OF LOAD BALANCING =============== 17846.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17846.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6785000 WRITING COORDINATES TO RESTART FILE AT STEP 6785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6785000 112.981 80.7338 191.675 80.7331 162.243 -1.77656 191.675 -1.77553 -126.89 GPRESSURE: 6785000 185.433 -29.5454 226.444 119.577 153.912 6.82433 223.213 -22.8303 -79.3529 PRESSAVG: 6785000 -22.9811 -16.2113 9.18799 -16.2113 20.4021 13.4399 9.18803 13.4399 -9.42158 GPRESSAVG: 6785000 -22.8861 -16.3694 9.24386 -15.9758 20.2162 13.4641 8.75952 13.37 -9.25783 TIMING: 6785000 CPU: 17845.1, 0.00263067/step Wall: 17845.1, 0.00263067/step, 2.34933 hours remaining, 211.585938 MB of memory in use. ENERGY: 6785000 691.4971 1851.5037 1857.0003 117.3812 -213025.1992 18201.1589 0.0000 0.0000 34662.7304 -155643.9277 300.0779 -190306.6581 -155562.1671 299.7569 49.4445 86.6642 560326.0736 -4.0002 -3.9759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6785000 PRESSURE: 6786000 109.781 20.4469 -187.446 20.4469 87.2655 -53.1799 -187.444 -53.1798 -105.214 GPRESSURE: 6786000 114.324 -4.34194 -200.125 35.0835 119.331 -98.1274 -150.259 37.5132 -44.4013 PRESSAVG: 6786000 21.3601 13.1087 19.3684 13.1087 -15.7128 -28.1147 19.3684 -28.1147 -4.28005 GPRESSAVG: 6786000 21.2471 12.9134 19.1246 13.4316 -15.5234 -27.9748 19.4739 -27.986 -4.13857 TIMING: 6786000 CPU: 17847.7, 0.00259154/step Wall: 17847.7, 0.00259154/step, 2.31367 hours remaining, 211.585938 MB of memory in use. ENERGY: 6786000 643.2131 1951.1654 1845.0784 101.1916 -212781.7474 18107.9801 0.0000 0.0000 34631.0018 -155502.1170 299.8032 -190133.1187 -155408.4084 299.5619 30.6107 63.0844 561245.8068 0.4557 0.5284 PRESSURE: 6787000 -83.6062 -87.6201 -29.5868 -87.6202 -226.88 -91.9627 -29.5871 -91.9634 -32.9822 GPRESSURE: 6787000 -46.5416 -97.6676 -33.4857 -82.8277 -195.683 -43.3851 84.0296 -119.074 4.01402 PRESSAVG: 6787000 -3.45369 13.345 31.1212 13.345 -5.5589 -12.1513 31.1212 -12.1513 18.6674 GPRESSAVG: 6787000 -3.33235 13.6052 31.4769 13.267 -5.51383 -12.1917 31.0458 -12.1401 18.6061 TIMING: 6787000 CPU: 17850.3, 0.00259511/step Wall: 17850.3, 0.00259511/step, 2.31614 hours remaining, 211.585938 MB of memory in use. ENERGY: 6787000 661.8959 1912.7626 1837.7303 102.0319 -212868.0477 18076.0750 0.0000 0.0000 34516.8833 -155760.6688 298.8153 -190277.5521 -155665.2943 299.6115 -114.4894 -79.4035 563430.2978 3.2183 3.2533 PRESSURE: 6788000 79.3389 46.639 -13.5545 46.6383 -35.7635 29.5052 -13.555 29.5042 -38.2817 GPRESSURE: 6788000 87.3311 27.3166 -17.2531 27.0485 19.499 -31.6566 -39.2246 3.40335 -15.6903 PRESSAVG: 6788000 -17.5846 -0.31412 -3.31794 -0.314139 -3.20306 1.39974 -3.31795 1.39977 29.167 GPRESSAVG: 6788000 -17.6185 -0.095007 -3.89476 -0.651927 -3.2553 1.28589 -2.78812 1.17288 29.1138 TIMING: 6788000 CPU: 17852.9, 0.00259379/step Wall: 17852.9, 0.00259379/step, 2.31424 hours remaining, 211.585938 MB of memory in use. ENERGY: 6788000 614.3555 1919.5954 1828.8516 101.2394 -213259.5300 18311.6689 0.0000 0.0000 34582.5792 -155901.2400 299.3840 -190483.8193 -155807.8278 299.3702 1.7646 30.3799 562423.1420 2.7931 2.7467 LDB: ============= START OF LOAD BALANCING ============== 17857 LDB: ============== END OF LOAD BALANCING =============== 17857 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17857 LDB: ============= START OF LOAD BALANCING ============== 17857.3 LDB: Largest compute 5796 load 0.024133 is 20.1% of average load 0.120353 LDB: Average compute 0.001358 is 1.1% of average load 0.120353 LDB: TIME 17857.3 LOAD: AVG 0.120353 MAX 0.171251 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 17857.3 LOAD: AVG 0.120353 MAX 0.171251 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: TIME 17857.3 LOAD: AVG 0.120353 MAX 0.171251 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: ============== END OF LOAD BALANCING =============== 17857.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17857.3 PRESSURE: 6789000 49.86 -25.4876 11.8468 -25.487 56.1705 -52.9137 11.8468 -52.9134 77.4368 GPRESSURE: 6789000 79.7658 -58.8195 31.6028 39.7908 97.9352 -60.0107 -2.35026 0.4447 97.0284 PRESSAVG: 6789000 -6.862 5.10994 -8.11863 5.1099 19.1347 6.61119 -8.11864 6.61121 13.3371 GPRESSAVG: 6789000 -6.71789 5.32765 -7.74369 5.05629 19.0884 6.60655 -8.83417 6.29735 13.3411 TIMING: 6789000 CPU: 17855.5, 0.00261665/step Wall: 17855.5, 0.00261665/step, 2.33391 hours remaining, 211.257812 MB of memory in use. ENERGY: 6789000 636.8821 1879.9831 1854.5635 94.7398 -212997.0285 18104.9332 0.0000 0.0000 34578.4605 -155847.4663 299.3484 -190425.9268 -155749.2881 298.5467 61.1558 91.5765 561524.0241 8.5366 8.5706 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6790000 WRITING COORDINATES TO RESTART FILE AT STEP 6790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6790000 -355.356 -134.11 -183.921 -134.112 -172.181 49.1543 -183.922 49.1554 -158.511 GPRESSURE: 6790000 -307.453 -174.494 -160.173 -169.202 -167.989 5.48527 -135.137 52.5732 -101.996 PRESSAVG: 6790000 3.21933 -0.0418538 -7.28274 -0.0418597 -29.2937 -6.17124 -7.28278 -6.17126 9.61085 GPRESSAVG: 6790000 3.16246 -0.367593 -7.70469 -0.349753 -29.208 -6.10951 -7.06532 -6.24382 9.69344 TIMING: 6790000 CPU: 17858.2, 0.00272194/step Wall: 17858.2, 0.00272194/step, 2.42706 hours remaining, 211.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6790000 622.1001 1899.1782 1862.7081 101.4067 -212902.3238 17957.4404 0.0000 0.0000 34388.0328 -156071.4575 297.6998 -190459.4903 -155975.8121 298.5661 -228.6826 -192.4790 562926.1829 -5.4878 -5.4507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6790000 PRESSURE: 6791000 57.0981 -103.403 28.0177 -103.403 37.5784 -67.9027 28.0191 -67.9022 -228.123 GPRESSURE: 6791000 75.7688 -41.4148 128.006 -120.809 88.4777 -83.0679 28.9769 -22.0063 -201.872 PRESSAVG: 6791000 6.36297 2.44315 -18.1599 2.44313 -30.2017 -17.746 -18.1599 -17.746 18.7666 GPRESSAVG: 6791000 6.22946 2.66489 -17.8947 2.83029 -29.9135 -17.859 -18.2626 -17.2879 18.4372 TIMING: 6791000 CPU: 17860.8, 0.00260742/step Wall: 17860.8, 0.00260742/step, 2.32423 hours remaining, 211.382812 MB of memory in use. ENERGY: 6791000 646.8845 1896.3987 1825.4711 105.9705 -212827.2063 18088.3401 0.0000 0.0000 34291.2174 -155972.9240 296.8617 -190264.1414 -155877.0790 298.6469 -44.4821 -12.5418 561092.3078 -1.6907 -1.7490 PRESSURE: 6792000 -222.463 -44.0854 65.9536 -44.0842 -120.333 83.5596 65.9536 83.5589 -34.0823 GPRESSURE: 6792000 -123.591 -52.7697 47.0136 -8.57582 -94.7693 9.04558 55.2701 116.595 -64.0847 PRESSAVG: 6792000 10.0886 -10.3456 -27.5983 -10.3456 -24.5309 9.74728 -27.5983 9.74736 38.5425 GPRESSAVG: 6792000 10.2036 -10.4567 -27.9558 -9.83453 -25.1444 10.0753 -27.6536 9.06964 38.8166 TIMING: 6792000 CPU: 17863.5, 0.00261597/step Wall: 17863.5, 0.00261597/step, 2.33112 hours remaining, 211.382812 MB of memory in use. ENERGY: 6792000 664.8075 1838.4426 1828.0612 122.6307 -212618.6556 17768.9709 0.0000 0.0000 34592.3428 -155803.3998 299.4686 -190395.7426 -155702.5704 298.9417 -125.6259 -94.1484 561505.9100 8.0334 7.9586 LDB: ============= START OF LOAD BALANCING ============== 17867.6 LDB: ============== END OF LOAD BALANCING =============== 17867.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17867.6 LDB: ============= START OF LOAD BALANCING ============== 17867.9 LDB: Largest compute 5796 load 0.023796 is 19.8% of average load 0.120249 LDB: Average compute 0.001350 is 1.1% of average load 0.120249 LDB: TIME 17867.9 LOAD: AVG 0.120249 MAX 0.176344 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 17867.9 LOAD: AVG 0.120249 MAX 0.176344 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: TIME 17867.9 LOAD: AVG 0.120249 MAX 0.176344 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: ============== END OF LOAD BALANCING =============== 17867.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17867.9 PRESSURE: 6793000 92.7039 -91.3966 -60.1037 -91.3978 169.132 132.593 -60.1041 132.593 84.5726 GPRESSURE: 6793000 112.374 -125.328 11.227 -123.724 212.917 -1.9918 -163.157 170.453 108.81 PRESSAVG: 6793000 4.96125 -3.15889 -23.487 -3.15892 -20.9391 15.8993 -23.487 15.8993 15.0952 GPRESSAVG: 6793000 5.05875 -3.37293 -23.7371 -3.64565 -20.7051 15.4011 -23.4189 16.4299 14.8789 TIMING: 6793000 CPU: 17866.1, 0.00262829/step Wall: 17866.1, 0.00262829/step, 2.34136 hours remaining, 211.695312 MB of memory in use. ENERGY: 6793000 639.0296 1884.0229 1839.7129 105.0165 -213474.2593 18570.6711 0.0000 0.0000 34636.8672 -155798.9392 299.8540 -190435.8063 -155702.7314 298.9918 115.4695 144.7002 561816.8129 -0.2942 -0.2558 PRESSURE: 6794000 83.6913 -49.8737 64.0612 -49.8742 88.4253 -39.8914 64.0625 -39.8914 190.41 GPRESSURE: 6794000 111.169 -41.6417 -14.2027 -71.9094 176.475 -66.1295 138.594 -91.5963 173.082 PRESSAVG: 6794000 15.19 -20.8346 -34.6939 -20.8346 1.62465 28.4646 -34.6939 28.4646 -20.6932 GPRESSAVG: 6794000 14.9971 -20.5393 -34.4797 -21.3035 1.49982 28.7618 -34.1218 28.3167 -20.7469 TIMING: 6794000 CPU: 17868.7, 0.0026052/step Wall: 17868.7, 0.0026052/step, 2.32007 hours remaining, 211.898438 MB of memory in use. ENERGY: 6794000 620.4262 1903.2671 1845.5286 112.5004 -212965.1963 18300.0296 0.0000 0.0000 34623.0475 -155560.3967 299.7344 -190183.4442 -155463.4260 299.4602 120.8422 153.5757 561598.9582 -1.2928 -1.4166 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6795000 WRITING COORDINATES TO RESTART FILE AT STEP 6795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6795000 -243.871 35.5547 24.9982 35.5548 -222.429 100.513 24.9991 100.513 -161.276 GPRESSURE: 6795000 -224.358 35.8064 -18.3367 50.9011 -165.883 80.8515 37.3864 56.8709 -137.64 PRESSAVG: 6795000 32.061 0.516987 -12.9252 0.517031 -3.12246 9.01394 -12.9252 9.0139 -17.2414 GPRESSAVG: 6795000 32.0423 0.904445 -12.756 0.494702 -3.27402 8.99304 -13.1884 9.25547 -17.2536 TIMING: 6795000 CPU: 17871.3, 0.00262523/step Wall: 17871.3, 0.00262523/step, 2.33719 hours remaining, 211.898438 MB of memory in use. ENERGY: 6795000 645.2782 1834.4668 1881.0317 116.9465 -212725.6972 17904.7065 0.0000 0.0000 34606.0075 -155737.2601 299.5869 -190343.2676 -155640.6491 299.3223 -209.1920 -175.9601 562658.6804 3.8990 3.8382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6795000 PRESSURE: 6796000 131.191 -39.1472 -77.6749 -39.146 230.758 46.9121 -77.6753 46.912 -251.084 GPRESSURE: 6796000 164.682 -3.08923 -137.851 -57.1181 258.238 43.1449 -41.8609 37.7332 -209.988 PRESSAVG: 6796000 -5.90632 -14.9667 15.0496 -14.9667 -24.5078 -23.2415 15.0496 -23.2415 46.2032 GPRESSAVG: 6796000 -6.08 -15.2514 14.9918 -14.9304 -24.2942 -23.5411 14.9976 -22.8554 46.3514 TIMING: 6796000 CPU: 17873.9, 0.0026082/step Wall: 17873.9, 0.0026082/step, 2.3213 hours remaining, 211.898438 MB of memory in use. ENERGY: 6796000 618.0413 1871.6161 1860.4476 112.3115 -212886.8514 18071.0791 0.0000 0.0000 34615.1778 -155738.1780 299.6663 -190353.3558 -155646.5625 299.0595 36.9552 70.9773 560594.6179 5.2630 5.3257 LDB: ============= START OF LOAD BALANCING ============== 17878.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17878.1 LDB: =============== DONE WITH MIGRATION ================ 17878.1 LDB: ============= START OF LOAD BALANCING ============== 17878.3 LDB: Largest compute 5797 load 0.025724 is 21.4% of average load 0.120402 LDB: Average compute 0.001350 is 1.1% of average load 0.120402 LDB: TIME 17878.3 LOAD: AVG 0.120402 MAX 0.172211 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.844 MB LDB: TIME 17878.3 LOAD: AVG 0.120402 MAX 0.172211 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.844 MB LDB: TIME 17878.3 LOAD: AVG 0.120402 MAX 0.172211 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.844 MB LDB: ============== END OF LOAD BALANCING =============== 17878.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17878.3 PRESSURE: 6797000 64.4624 -50.3575 30.3315 -50.3567 -142.181 76.6681 30.3311 76.6677 -127.404 GPRESSURE: 6797000 21.9505 -105.524 44.1684 6.48015 -48.0918 39.1096 -18.3254 157.166 -83.2382 PRESSAVG: 6797000 -6.55019 34.41 -21.3817 34.4099 -8.54439 -19.2254 -21.3817 -19.2255 27.6445 GPRESSAVG: 6797000 -6.62626 34.2765 -21.2609 34.6203 -8.50794 -19.0655 -21.7824 -19.4681 27.6989 TIMING: 6797000 CPU: 17876.6, 0.00262555/step Wall: 17876.6, 0.00262555/step, 2.33601 hours remaining, 211.328125 MB of memory in use. ENERGY: 6797000 664.6809 1868.3243 1821.6351 113.8560 -213106.7392 18139.0001 0.0000 0.0000 34751.7058 -155747.5371 300.8482 -190499.2429 -155648.2805 299.4067 -68.3744 -36.4598 562184.3744 4.1833 4.1882 PRESSURE: 6798000 -59.2511 -69.496 -189.955 -69.4964 171.418 154.03 -189.955 154.03 -249.741 GPRESSURE: 6798000 -46.5935 -30.296 -193.853 -36.8234 191.936 182.975 -221.074 74.0296 -183.759 PRESSAVG: 6798000 -0.602816 -16.8149 8.16842 -16.815 -4.07082 9.19847 8.16843 9.19847 -11.1145 GPRESSAVG: 6798000 -0.637103 -16.9844 7.9651 -16.7252 -4.18481 9.23076 8.46171 9.08091 -10.8226 TIMING: 6798000 CPU: 17879.2, 0.00261427/step Wall: 17879.2, 0.00261427/step, 2.32525 hours remaining, 211.328125 MB of memory in use. ENERGY: 6798000 644.3953 1920.5667 1799.4632 92.8882 -213069.8683 18174.6468 0.0000 0.0000 34411.4305 -156026.4776 297.9024 -190437.9081 -155924.3413 299.1957 -45.8582 -12.8057 560065.9476 -5.2627 -5.2148 PRESSURE: 6799000 71.1543 58.7352 -96.309 58.735 -74.0518 -82.1403 -96.309 -82.1396 -23.1588 GPRESSURE: 6799000 129.391 224.618 -60.4846 50.623 -57.6785 -63.3598 -66.8782 -117.445 3.84844 PRESSAVG: 6799000 -4.85894 -0.822514 8.27963 -0.822513 4.86283 -1.97999 8.27959 -1.98003 -7.83891 GPRESSAVG: 6799000 -4.8058 -0.372267 8.28635 -0.638831 4.93964 -1.3385 8.48171 -1.94668 -8.10917 TIMING: 6799000 CPU: 17881.8, 0.00261071/step Wall: 17881.8, 0.00261071/step, 2.32136 hours remaining, 211.328125 MB of memory in use. ENERGY: 6799000 610.3385 1915.2460 1818.1750 99.2428 -212886.9167 18222.0344 0.0000 0.0000 34449.1849 -155772.6952 298.2292 -190221.8801 -155673.0281 298.4234 -8.6855 25.1868 562179.8848 -2.6117 -2.6584 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6800000 WRITING COORDINATES TO RESTART FILE AT STEP 6800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6800000 -142.628 -68.7627 -23.293 -68.7632 -67.0962 58.3366 -23.2925 58.3384 -245.226 GPRESSURE: 6800000 -87.4073 -82.3182 -124.54 -60.3198 -25.0111 -49.9991 49.7246 119.798 -248.713 PRESSAVG: 6800000 -34.2395 -6.7948 -12.4221 -6.79475 46.1278 -28.4978 -12.4221 -28.4977 -10.2351 GPRESSAVG: 6800000 -34.2015 -6.80618 -12.1742 -6.79015 45.9609 -28.9987 -12.3649 -28.1714 -10.2853 TIMING: 6800000 CPU: 17884.4, 0.00262101/step Wall: 17884.4, 0.00262101/step, 2.32979 hours remaining, 211.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6800000 615.8466 1900.4217 1859.4086 119.9972 -212746.9018 17942.0471 0.0000 0.0000 34578.3065 -155730.8742 299.3471 -190309.1806 -155635.2951 299.8362 -151.6502 -120.3771 561246.1159 0.5510 0.4914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800000 WRITING VELOCITIES TO RESTART FILE AT STEP 6800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17888.6 LDB: ============== END OF LOAD BALANCING =============== 17888.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17888.6 LDB: ============= START OF LOAD BALANCING ============== 17888.8 LDB: Largest compute 5797 load 0.025041 is 20.8% of average load 0.120294 LDB: Average compute 0.001355 is 1.1% of average load 0.120294 LDB: TIME 17888.8 LOAD: AVG 0.120294 MAX 0.17457 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.152 MB LDB: TIME 17888.8 LOAD: AVG 0.120294 MAX 0.17457 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 17888.8 LOAD: AVG 0.120294 MAX 0.17457 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: ============== END OF LOAD BALANCING =============== 17888.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17888.8 PRESSURE: 6801000 27.7784 -29.7848 93.8541 -29.785 -171.733 11.9714 93.8528 11.9718 -79.1571 GPRESSURE: 6801000 26.0181 53.5464 70.3829 -18.6699 -125.503 51.5184 104.551 36.7394 0.149817 PRESSAVG: 6801000 -54.4667 6.3724 -35.0285 6.37237 31.3141 17.0033 -35.0285 17.0033 10.0369 GPRESSAVG: 6801000 -54.6115 6.0359 -34.8518 6.43435 31.322 17.1709 -35.3148 16.6297 10.2048 TIMING: 6801000 CPU: 17887, 0.00263333/step Wall: 17887, 0.00263333/step, 2.34001 hours remaining, 211.894531 MB of memory in use. ENERGY: 6801000 659.0836 1918.7491 1887.2980 98.2165 -213232.7958 18248.6608 0.0000 0.0000 34465.0689 -155955.7188 298.3667 -190420.7877 -155864.4588 298.6489 -74.3707 -33.1117 562139.6653 -4.3719 -4.3616 PRESSURE: 6802000 -148.007 85.9467 -76.647 85.9473 160.346 57.3149 -76.6464 57.3164 14.4679 GPRESSURE: 6802000 -114.811 125.551 -175.907 100.089 193.535 14.4326 -62.0709 16.9851 47.214 PRESSAVG: 6802000 -17.7237 11.6511 -27.4451 11.651 4.05609 10.7948 -27.4451 10.7948 -6.63565 GPRESSAVG: 6802000 -17.7832 11.6636 -28.4055 11.7171 3.98125 10.6792 -27.0307 10.9656 -6.79233 TIMING: 6802000 CPU: 17889.6, 0.00261108/step Wall: 17889.6, 0.00261108/step, 2.31951 hours remaining, 212.093750 MB of memory in use. ENERGY: 6802000 621.5481 1963.0579 1847.9169 99.2503 -213052.7055 18205.9970 0.0000 0.0000 34548.5247 -155766.4106 299.0892 -190314.9353 -155675.5585 298.6352 8.9357 41.9792 562212.0111 -6.7677 -6.8647 PRESSURE: 6803000 -10.5973 -1.06258 150.897 -1.06374 -100.029 -193.126 150.897 -193.125 84.3953 GPRESSURE: 6803000 27.4917 -4.71369 107.77 36.4357 -103.861 -185.393 126.825 -215.072 160.35 PRESSAVG: 6803000 9.42222 14.2501 14.0435 14.2501 -0.641089 3.99204 14.0435 3.992 23.3159 GPRESSAVG: 6803000 9.62508 14.4455 14.2155 14.2096 -0.837404 3.55873 13.9704 4.00846 23.3913 TIMING: 6803000 CPU: 17892.3, 0.0026146/step Wall: 17892.3, 0.0026146/step, 2.32191 hours remaining, 212.093750 MB of memory in use. ENERGY: 6803000 620.1307 1913.1533 1850.2681 99.2281 -212918.3466 18001.1338 0.0000 0.0000 34466.2224 -155968.2101 298.3767 -190434.4325 -155869.9523 299.2255 -8.7436 27.9937 560117.4563 10.6990 10.7263 PRESSURE: 6804000 -22.9634 -19.5831 -43.5738 -19.584 -105.493 -37.3077 -43.5736 -37.3069 12.3752 GPRESSURE: 6804000 36.2696 -8.14159 -40.5094 -45.1041 -77.9802 -117.457 -38.6509 7.57843 43.7065 PRESSAVG: 6804000 -4.16206 12.0622 4.30105 12.0622 -12.5317 -13.4815 4.30101 -13.4815 4.83103 GPRESSAVG: 6804000 -4.13972 12.3655 4.78635 11.7914 -12.6505 -13.1754 3.957 -13.7353 4.94045 TIMING: 6804000 CPU: 17894.9, 0.00261185/step Wall: 17894.9, 0.00261185/step, 2.31874 hours remaining, 212.093750 MB of memory in use. ENERGY: 6804000 646.4582 1923.5493 1826.8530 116.6856 -213026.2523 18089.3206 0.0000 0.0000 34531.8796 -155891.5060 298.9451 -190423.3855 -155804.1829 298.6373 -38.6937 0.6653 560559.3117 -3.9542 -3.9499 LDB: ============= START OF LOAD BALANCING ============== 17899 LDB: ============== END OF LOAD BALANCING =============== 17899 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17899 LDB: ============= START OF LOAD BALANCING ============== 17899.3 LDB: Largest compute 5797 load 0.025943 is 21.6% of average load 0.120291 LDB: Average compute 0.001361 is 1.1% of average load 0.120291 LDB: TIME 17899.3 LOAD: AVG 0.120291 MAX 0.17367 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.215 MB LDB: TIME 17899.3 LOAD: AVG 0.120291 MAX 0.17367 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.215 MB LDB: TIME 17899.3 LOAD: AVG 0.120291 MAX 0.17367 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17899.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17899.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6805000 WRITING COORDINATES TO RESTART FILE AT STEP 6805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6805000 -155.146 124.75 -91.9679 124.749 176.028 -332.682 -91.9677 -332.682 -123.443 GPRESSURE: 6805000 -133.633 129.446 -151.979 164.76 146.542 -314.173 -43.2899 -307.261 -25.5783 PRESSAVG: 6805000 42.8988 -1.79796 15.1221 -1.79796 5.58346 -9.971 15.122 -9.97102 -47.2954 GPRESSAVG: 6805000 42.9936 -2.15379 14.4567 -1.51519 5.77169 -9.90904 15.3516 -9.69378 -47.5744 TIMING: 6805000 CPU: 17897.6, 0.00269108/step Wall: 17897.6, 0.00269108/step, 2.38833 hours remaining, 210.757812 MB of memory in use. ENERGY: 6805000 630.5570 1918.6997 1825.7538 118.1200 -212920.2125 18152.0189 0.0000 0.0000 34650.2749 -155624.7882 299.9701 -190275.0631 -155530.0241 299.2287 -34.1870 -4.2231 563121.0243 0.3956 0.3970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6805000 PRESSURE: 6806000 7.20273 -42.759 55.9322 -42.7579 -32.9598 192.071 55.9321 192.07 55.252 GPRESSURE: 6806000 9.12456 -18.3402 55.9249 -66.7468 -11.948 172.991 14.6175 233.022 125.201 PRESSAVG: 6806000 0.0538678 -3.38614 -5.49766 -3.38613 -13.465 45.4327 -5.49764 45.4327 4.74284 GPRESSAVG: 6806000 0.0619913 -3.09978 -4.96065 -3.55683 -13.5545 45.2331 -5.61326 45.2837 4.70635 TIMING: 6806000 CPU: 17900.2, 0.00261561/step Wall: 17900.2, 0.00261561/step, 2.32063 hours remaining, 210.757812 MB of memory in use. ENERGY: 6806000 619.8208 1921.1215 1873.0086 106.8634 -212653.0021 18153.0734 0.0000 0.0000 34528.4468 -155450.6675 298.9154 -189979.1143 -155357.2762 299.2596 9.8317 40.7926 563149.2888 -2.8894 -2.9287 PRESSURE: 6807000 17.053 32.4973 -235.567 32.4978 -288.678 -73.0233 -235.568 -73.0226 -103.405 GPRESSURE: 6807000 52.8215 58.9034 -317.073 -51.6667 -246.838 -43.5783 -248.378 -28.8147 -93.287 PRESSAVG: 6807000 -0.176147 -8.9085 -19.6828 -8.9085 -13.0581 -19.9509 -19.6827 -19.9509 17.6966 GPRESSAVG: 6807000 -0.619597 -8.83083 -19.4509 -8.89551 -12.9791 -19.893 -19.7667 -20.0036 17.9369 TIMING: 6807000 CPU: 17902.8, 0.00261409/step Wall: 17902.8, 0.00261409/step, 2.31856 hours remaining, 210.757812 MB of memory in use. ENERGY: 6807000 632.3056 1909.7823 1845.5143 110.3638 -212442.0444 17956.8116 0.0000 0.0000 34568.3686 -155418.8982 299.2610 -189987.2667 -155333.8963 299.5664 -125.0098 -95.7678 562415.0596 1.4875 1.4461 PRESSURE: 6808000 163.81 21.2339 -92.3017 21.2349 94.7096 -23.9259 -92.3013 -23.9248 233.028 GPRESSURE: 6808000 208.329 -22.9407 -36.327 37.3884 149.83 -18.7703 -116.129 -71.4459 232.901 PRESSAVG: 6808000 11.3631 17.6688 -32.9072 17.6688 -8.60249 -0.112087 -32.9072 -0.112107 -9.90174 GPRESSAVG: 6808000 11.4966 17.7041 -33.6316 17.3294 -8.51333 0.019262 -32.4391 -0.0718198 -10.017 TIMING: 6808000 CPU: 17905.4, 0.00261543/step Wall: 17905.4, 0.00261543/step, 2.31902 hours remaining, 210.757812 MB of memory in use. ENERGY: 6808000 621.9569 1912.8124 1857.3995 114.5443 -213333.2279 18540.7371 0.0000 0.0000 34442.3277 -155843.4499 298.1699 -190285.7776 -155748.8960 299.2436 163.8493 197.0196 562067.9442 -2.3804 -2.3446 LDB: ============= START OF LOAD BALANCING ============== 17909.6 LDB: ============== END OF LOAD BALANCING =============== 17909.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17909.6 LDB: ============= START OF LOAD BALANCING ============== 17909.8 LDB: Largest compute 5797 load 0.026804 is 22.3% of average load 0.120297 LDB: Average compute 0.001364 is 1.1% of average load 0.120297 LDB: TIME 17909.8 LOAD: AVG 0.120297 MAX 0.172951 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 17909.8 LOAD: AVG 0.120297 MAX 0.172951 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: TIME 17909.8 LOAD: AVG 0.120297 MAX 0.172951 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17909.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17909.8 PRESSURE: 6809000 -34.8576 -2.45464 -32.9963 -2.45392 -23.4942 70.286 -32.9957 70.2866 -344.259 GPRESSURE: 6809000 -42.8613 -23.415 44.0128 15.3032 6.19316 36.6979 7.69731 97.5547 -260.908 PRESSAVG: 6809000 -14.9749 1.5998 6.71656 1.59984 -0.955078 -8.42383 6.71658 -8.42382 17.0795 GPRESSAVG: 6809000 -15.0178 1.29145 7.34713 2.09973 -0.945022 -8.22155 6.4074 -8.5393 17.1083 TIMING: 6809000 CPU: 17908, 0.00262333/step Wall: 17908, 0.00262333/step, 2.32529 hours remaining, 212.613281 MB of memory in use. ENERGY: 6809000 671.9422 1852.1751 1815.5029 118.9289 -212761.2170 18209.0721 0.0000 0.0000 34689.9967 -155403.5991 300.3140 -190093.5958 -155299.3678 299.2183 -134.2034 -99.1920 563206.4740 0.3832 0.3818 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6810000 WRITING COORDINATES TO RESTART FILE AT STEP 6810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6810000 45.223 33.0672 -204.198 33.0692 -175.511 -81.4711 -204.197 -81.4715 104.718 GPRESSURE: 6810000 47.4335 30.1891 -177.479 8.72907 -156.114 -40.0838 -206.742 -58.3925 177.737 PRESSAVG: 6810000 39.9994 32.1676 17.477 32.1676 -8.94909 -10.6581 17.477 -10.6581 -6.99369 GPRESSAVG: 6810000 40.2588 32.07 17.0271 32.0225 -9.10967 -10.3934 17.7867 -10.3757 -7.0022 TIMING: 6810000 CPU: 17910.7, 0.00262476/step Wall: 17910.7, 0.00262476/step, 2.32583 hours remaining, 212.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6810000 634.0689 1894.7449 1846.7319 101.6155 -213151.4275 18284.5644 0.0000 0.0000 34451.8977 -155937.8042 298.2527 -190389.7019 -155842.9831 299.2727 -8.5235 23.0189 561225.5291 8.0189 8.0490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6810000 PRESSURE: 6811000 -146.038 88.2696 -12.0027 88.2706 -268.152 28.4175 -12.0018 28.4185 -54.7667 GPRESSURE: 6811000 -120.274 70.42 -13.4256 2.65955 -210.685 30.9397 6.08492 15.7876 -32.9782 PRESSAVG: 6811000 11.6565 11.4367 6.57985 11.4367 -25.4042 -16.0418 6.57984 -16.0418 2.75217 GPRESSAVG: 6811000 11.5046 11.5459 6.65069 11.3463 -25.1358 -16.5213 6.47975 -15.8747 2.81352 TIMING: 6811000 CPU: 17913.3, 0.00261074/step Wall: 17913.3, 0.00261074/step, 2.31268 hours remaining, 212.812500 MB of memory in use. ENERGY: 6811000 643.5825 1832.1359 1880.6049 104.3372 -212571.8757 18028.3032 0.0000 0.0000 34530.8465 -155552.0656 298.9362 -190082.9121 -155456.1056 298.9788 -156.3190 -121.3124 561770.9672 -3.6652 -3.6059 PRESSURE: 6812000 -198.971 139.978 50.4313 139.978 69.4377 -217.932 50.4319 -217.932 -38.8784 GPRESSURE: 6812000 -150.78 172.428 -6.0878 154.981 22.9457 -193.941 117.523 -227.102 58.4189 PRESSAVG: 6812000 24.3851 -6.05236 26.8797 -6.05235 -19.0114 -12.5369 26.8797 -12.5369 -0.642626 GPRESSAVG: 6812000 24.5937 -6.0877 27.1458 -6.36035 -19.1817 -12.6503 26.5946 -12.2886 -0.880155 TIMING: 6812000 CPU: 17915.9, 0.00260764/step Wall: 17915.9, 0.00260764/step, 2.30921 hours remaining, 212.812500 MB of memory in use. ENERGY: 6812000 638.5937 1925.4818 1860.8760 113.6924 -212735.9485 18095.1838 0.0000 0.0000 34380.7288 -155721.3921 297.6366 -190102.1209 -155632.3458 299.3417 -56.1372 -23.1384 561553.3805 1.5770 1.5106 LDB: ============= START OF LOAD BALANCING ============== 17920 LDB: ============== END OF LOAD BALANCING =============== 17920 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17920 LDB: ============= START OF LOAD BALANCING ============== 17920.3 LDB: Largest compute 5797 load 0.027881 is 23.2% of average load 0.120312 LDB: Average compute 0.001367 is 1.1% of average load 0.120312 LDB: TIME 17920.3 LOAD: AVG 0.120312 MAX 0.172408 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 17920.3 LOAD: AVG 0.120312 MAX 0.172408 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: TIME 17920.3 LOAD: AVG 0.120312 MAX 0.172408 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17920.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17920.3 PRESSURE: 6813000 199.981 -18.9463 -97.1352 -18.945 -34.7302 -65.6991 -97.1358 -65.7007 33.7163 GPRESSURE: 6813000 196.789 -2.57984 -70.2713 7.67466 22.7562 -179.991 -146.333 -23.8282 72.5167 PRESSAVG: 6813000 -42.4318 26.9456 20.2979 26.9456 46.8421 16.0322 20.2978 16.0321 -6.37077 GPRESSAVG: 6813000 -42.338 26.8574 19.9091 27.1274 46.8292 15.7171 20.8595 15.7505 -6.42968 TIMING: 6813000 CPU: 17918.5, 0.00261938/step Wall: 17918.5, 0.00261938/step, 2.31888 hours remaining, 211.589844 MB of memory in use. ENERGY: 6813000 665.6077 1887.9270 1853.0794 127.3489 -212955.4227 18126.4233 0.0000 0.0000 34658.9511 -155636.0853 300.0452 -190295.0364 -155545.1658 299.1115 66.3223 97.3539 562185.1661 -0.6535 -0.6462 PRESSURE: 6814000 -41.8765 81.9779 62.4201 81.9779 32.5582 -68.4982 62.4203 -68.4968 -346.671 GPRESSURE: 6814000 6.76777 115.161 6.96334 73.1215 28.2324 -32.6671 110.74 -18.6176 -295.444 PRESSAVG: 6814000 13.6743 -7.1698 -13.0162 -7.1698 29.1872 -17.9904 -13.0163 -17.9904 -22.9282 GPRESSAVG: 6814000 13.5702 -7.16884 -12.6363 -7.37498 29.2256 -18.082 -13.5269 -17.6827 -22.7706 TIMING: 6814000 CPU: 17921.1, 0.00260898/step Wall: 17921.1, 0.00260898/step, 2.30895 hours remaining, 211.589844 MB of memory in use. ENERGY: 6814000 646.0957 1878.4525 1851.8736 105.1475 -212872.6399 18147.2362 0.0000 0.0000 34618.5399 -155625.2944 299.6954 -190243.8343 -155532.6527 299.3781 -118.6631 -86.8146 563827.6013 6.6444 6.6751 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6815000 WRITING COORDINATES TO RESTART FILE AT STEP 6815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6815000 -174.224 30.722 -180.044 30.7213 -59.5014 114.39 -180.045 114.388 -52.4322 GPRESSURE: 6815000 -95.8201 -5.84529 -149.466 35.6793 -24.9908 129.527 -156.231 2.41837 -69.0264 PRESSAVG: 6815000 -27.8145 6.19842 -17.3066 6.19843 25.6945 5.45825 -17.3067 5.45828 -7.04077 GPRESSAVG: 6815000 -27.8433 6.54581 -17.9891 6.38017 25.673 5.76522 -17.1198 4.97607 -7.03906 TIMING: 6815000 CPU: 17923.7, 0.0026237/step Wall: 17923.7, 0.0026237/step, 2.32124 hours remaining, 211.589844 MB of memory in use. ENERGY: 6815000 599.8336 1841.3499 1825.8633 104.8979 -212943.5326 18067.1773 0.0000 0.0000 34525.0416 -155979.3690 298.8859 -190504.4106 -155887.4596 298.7065 -95.3860 -63.2791 562432.4851 -3.0536 -3.0698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6815000 PRESSURE: 6816000 187.802 -27.2177 92.6285 -27.2174 64.2194 -71.5077 92.6294 -71.5069 95.5869 GPRESSURE: 6816000 221.944 49.5204 75.7607 -78.688 92.094 -10.2763 77 -73.714 131.672 PRESSAVG: 6816000 32.6881 -32.9749 29.1408 -32.975 -27.1686 13.1397 29.1408 13.1397 -16.8534 GPRESSAVG: 6816000 32.692 -33.1134 29.765 -33.15 -27.2032 13.4747 29.1959 13.0914 -16.6119 TIMING: 6816000 CPU: 17926.3, 0.00260749/step Wall: 17926.3, 0.00260749/step, 2.30618 hours remaining, 211.589844 MB of memory in use. ENERGY: 6816000 632.2768 1872.4363 1840.9340 107.1437 -213330.1367 18403.2683 0.0000 0.0000 34583.6510 -155890.4266 299.3933 -190474.0777 -155799.0878 298.8358 115.8695 148.5698 559606.9764 -3.7780 -3.7077 LDB: ============= START OF LOAD BALANCING ============== 17930.5 LDB: ============== END OF LOAD BALANCING =============== 17930.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17930.5 LDB: ============= START OF LOAD BALANCING ============== 17930.7 LDB: Largest compute 5797 load 0.027634 is 23.0% of average load 0.120298 LDB: Average compute 0.001372 is 1.1% of average load 0.120298 LDB: TIME 17930.7 LOAD: AVG 0.120298 MAX 0.169744 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 17930.8 LOAD: AVG 0.120298 MAX 0.169744 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 17930.8 LOAD: AVG 0.120298 MAX 0.169744 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: ============== END OF LOAD BALANCING =============== 17930.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17930.8 PRESSURE: 6817000 -252.077 -27.7248 5.91842 -27.7254 -166.023 -151.422 5.91923 -151.422 35.605 GPRESSURE: 6817000 -241.058 -25.7821 15.0596 -35.5892 -148.165 -164.611 28.166 -149.216 101.901 PRESSAVG: 6817000 -4.53355 6.02919 -34.9766 6.02919 3.24278 10.546 -34.9766 10.5459 -5.62334 GPRESSAVG: 6817000 -4.52143 5.58073 -35.0976 5.96699 3.46506 10.4392 -35.0547 10.8229 -5.80344 TIMING: 6817000 CPU: 17929, 0.00262003/step Wall: 17929, 0.00262003/step, 2.31654 hours remaining, 210.757812 MB of memory in use. ENERGY: 6817000 652.3929 1879.2262 1833.5323 116.0321 -212602.0623 17904.9850 0.0000 0.0000 34506.1398 -155709.7540 298.7223 -190215.8938 -155614.4544 298.8197 -127.4982 -95.7742 562247.1745 -2.3047 -2.2866 PRESSURE: 6818000 -46.7431 -111.411 -24.2436 -111.411 -90.3008 -38.1439 -24.2442 -38.144 -284.831 GPRESSURE: 6818000 21.7547 -171.305 -5.98871 -77.7967 -74.3924 -49.9606 -47.1117 -93.1636 -276.055 PRESSAVG: 6818000 -21.182 31.2778 -12.1914 31.2778 2.44066 48.5446 -12.1914 48.5446 29.6145 GPRESSAVG: 6818000 -21.1415 31.9109 -12.0388 31.3468 2.32965 48.8257 -12.3204 47.9582 29.7081 TIMING: 6818000 CPU: 17931.6, 0.00260205/step Wall: 17931.6, 0.00260205/step, 2.29992 hours remaining, 210.960938 MB of memory in use. ENERGY: 6818000 644.1269 1841.6215 1835.8633 99.9763 -212507.3328 17927.4512 0.0000 0.0000 34837.5809 -155320.7128 301.5916 -190158.2937 -155226.8598 299.8387 -140.6250 -109.5641 563473.4741 3.6244 3.6321 PRESSURE: 6819000 47.579 -2.52282 34.1511 -2.52173 330.627 1.69431 34.1506 1.69623 -77.3201 GPRESSURE: 6819000 96.4531 53.9424 55.8596 41.6815 355.125 -64.9283 7.82363 36.6146 -65.7329 PRESSAVG: 6819000 -6.50642 -6.68631 -17.6361 -6.68635 36.5288 16.0619 -17.6361 16.0618 -37.8945 GPRESSAVG: 6819000 -6.54896 -7.5334 -17.8279 -6.67345 36.6491 16.1336 -17.3573 16.4478 -37.8537 TIMING: 6819000 CPU: 17934.2, 0.0026054/step Wall: 17934.2, 0.0026054/step, 2.30216 hours remaining, 210.960938 MB of memory in use. ENERGY: 6819000 634.8869 1943.2616 1866.6111 110.4788 -212786.1043 18101.0407 0.0000 0.0000 34459.8260 -155669.9994 298.3214 -190129.8253 -155585.7526 299.9786 100.2954 128.6151 561340.9745 -2.6241 -2.5845 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6820000 WRITING COORDINATES TO RESTART FILE AT STEP 6820000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6820000 95.6377 -7.75156 -193.308 -7.75249 246.8 26.7031 -193.308 26.7014 2.71461 GPRESSURE: 6820000 100.538 -96.4879 -195.963 50.2769 296.177 96.0406 -130.642 -1.81868 42.2521 PRESSAVG: 6820000 23.407 -8.9163 4.01112 -8.91628 -30.063 -11.9345 4.01113 -11.9345 7.91558 GPRESSAVG: 6820000 23.3051 -8.70196 4.05587 -8.81088 -30.0025 -12.0308 3.77205 -12.0639 7.97579 TIMING: 6820000 CPU: 17937.4, 0.00324155/step Wall: 17937.4, 0.00324155/step, 2.86337 hours remaining, 210.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6820000 629.9254 1897.5012 1869.3834 96.6231 -213015.5853 18453.5991 0.0000 0.0000 34548.6193 -155519.9337 299.0901 -190068.5530 -155425.4809 299.2365 115.0508 146.3222 563718.0318 0.4199 0.4261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6820000 WRITING VELOCITIES TO RESTART FILE AT STEP 6820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17941.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17941.6 LDB: =============== DONE WITH MIGRATION ================ 17941.6 LDB: ============= START OF LOAD BALANCING ============== 17941.9 LDB: Largest compute 5797 load 0.026873 is 22.3% of average load 0.120365 LDB: Average compute 0.001366 is 1.1% of average load 0.120365 LDB: TIME 17941.9 LOAD: AVG 0.120365 MAX 0.173625 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 17941.9 LOAD: AVG 0.120365 MAX 0.173625 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: TIME 17941.9 LOAD: AVG 0.120365 MAX 0.173625 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17941.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17941.9 PRESSURE: 6821000 123.107 -4.81379 -17.6507 -4.81305 -155.232 -142.907 -17.6501 -142.904 -340.841 GPRESSURE: 6821000 134.695 36.1378 -26.2213 -86.1026 -118.144 -99.1554 -43.1503 -229.418 -274.985 PRESSAVG: 6821000 26.3755 -14.8032 -42.8465 -14.8032 -15.4518 -11.073 -42.8465 -11.0731 -0.086448 GPRESSAVG: 6821000 26.4322 -15.077 -42.8335 -14.6703 -15.6003 -11.0992 -42.7824 -10.8528 0.147504 TIMING: 6821000 CPU: 17940.1, 0.00266113/step Wall: 17940.1, 0.00266113/step, 2.34992 hours remaining, 212.039062 MB of memory in use. ENERGY: 6821000 649.2559 1926.3547 1838.5391 109.8086 -212373.1894 18058.8321 0.0000 0.0000 34281.3138 -155509.0853 296.7760 -189790.3991 -155419.8609 299.5560 -124.3221 -86.1444 562967.3721 3.6124 3.6598 PRESSURE: 6822000 -219.109 -26.9137 61.2669 -26.9141 -99.6805 29.7147 61.267 29.7152 -243.917 GPRESSURE: 6822000 -169.586 -56.366 -14.0614 -52.0565 -97.7465 114.687 -1.92956 -23.851 -203.475 PRESSAVG: 6822000 -4.7665 -20.6792 13.3982 -20.6792 -27.21 1.27148 13.3982 1.27147 14.7866 GPRESSAVG: 6822000 -5.06093 -20.5839 13.3339 -20.6693 -26.9882 1.64081 13.3836 1.02182 14.8243 TIMING: 6822000 CPU: 17942.7, 0.00260017/step Wall: 17942.7, 0.00260017/step, 2.29537 hours remaining, 212.238281 MB of memory in use. ENERGY: 6822000 640.9447 1872.4400 1846.9127 101.1329 -212442.4929 17827.1286 0.0000 0.0000 34534.3116 -155619.6224 298.9662 -190153.9340 -155523.6574 299.8540 -187.5689 -156.9356 563504.4297 -5.7300 -5.7416 PRESSURE: 6823000 105.592 136.157 104.084 136.157 256.072 -131.252 104.085 -131.251 -153.668 GPRESSURE: 6823000 115.465 137.518 105.987 83.2321 311.549 -145.418 127.212 -83.7179 -124.605 PRESSAVG: 6823000 -4.0163 -0.679833 -3.84494 -0.679816 40.5061 31.3646 -3.84488 31.3646 -53.7177 GPRESSAVG: 6823000 -3.74474 -1.00154 -4.05485 -0.813524 40.6407 31.082 -3.79649 31.4668 -54.1859 TIMING: 6823000 CPU: 17945.3, 0.0026119/step Wall: 17945.3, 0.0026119/step, 2.305 hours remaining, 212.238281 MB of memory in use. ENERGY: 6823000 612.8043 1939.5778 1811.6549 103.7788 -213460.0752 18304.0802 0.0000 0.0000 34637.4484 -156050.7309 299.8591 -190688.1793 -155952.7340 299.3441 69.3320 100.8029 560224.8944 -5.7426 -5.7633 PRESSURE: 6824000 -6.41895 19.1456 -95.1706 19.1454 14.3904 -98.2982 -95.17 -98.2979 -112.218 GPRESSURE: 6824000 -8.1014 85.0223 -116.584 6.09238 17.7618 -69.1876 -83.7314 -146.325 -15.7497 PRESSAVG: 6824000 12.2185 35.1218 -12.4584 35.1217 -4.89735 15.3911 -12.4584 15.391 5.69067 GPRESSAVG: 6824000 12.0384 35.287 -12.1911 35.4196 -5.04565 14.8342 -12.8078 15.5199 6.1777 TIMING: 6824000 CPU: 17947.9, 0.00261281/step Wall: 17947.9, 0.00261281/step, 2.30508 hours remaining, 212.238281 MB of memory in use. ENERGY: 6824000 645.5410 1886.0256 1854.5962 118.0669 -213310.1861 18126.4386 0.0000 0.0000 34389.5958 -156289.9220 297.7134 -190679.5178 -156195.1022 298.2405 -34.7488 -2.0298 560552.7425 4.3373 4.3901 LDB: ============= START OF LOAD BALANCING ============== 17952 LDB: ============== END OF LOAD BALANCING =============== 17952 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17952 LDB: ============= START OF LOAD BALANCING ============== 17952.3 LDB: Largest compute 5797 load 0.024924 is 20.7% of average load 0.120483 LDB: Average compute 0.001365 is 1.1% of average load 0.120483 LDB: TIME 17952.3 LOAD: AVG 0.120483 MAX 0.173967 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 17952.3 LOAD: AVG 0.120483 MAX 0.173967 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: TIME 17952.3 LOAD: AVG 0.120483 MAX 0.173967 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17952.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17952.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6825000 WRITING COORDINATES TO RESTART FILE AT STEP 6825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6825000 -199.619 -95.9614 56.385 -95.9619 -30.1233 14.065 56.3847 14.0667 -174.37 GPRESSURE: 6825000 -136.673 -91.5905 77.8066 -129.293 14.547 15.7496 107.14 23.9527 -176.66 PRESSAVG: 6825000 29.1029 17.8328 7.98667 17.8328 -12.0616 12.9231 7.98665 12.9231 -16.8439 GPRESSAVG: 6825000 29.3293 18.0651 7.81038 17.2528 -11.964 13.2902 7.90094 12.9104 -17.0355 TIMING: 6825000 CPU: 17950.8, 0.00294233/step Wall: 17950.8, 0.00294233/step, 2.59497 hours remaining, 212.945312 MB of memory in use. ENERGY: 6825000 631.0620 1879.0561 1871.4727 101.8995 -212899.1994 18006.0422 0.0000 0.0000 34525.8213 -155883.8455 298.8927 -190409.6668 -155794.5480 298.1227 -134.7040 -99.5952 562098.8400 0.0658 0.1099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6825000 PRESSURE: 6826000 295.531 93.7941 -219.524 93.7945 54.3478 28.3737 -219.523 28.3739 201.318 GPRESSURE: 6826000 331.19 -1.777 -141.856 168.611 68.0942 82.6521 -264.864 22.1539 251.268 PRESSAVG: 6826000 -27.0295 -12.2725 9.07567 -12.2725 -27.1156 1.2482 9.07569 1.24821 50.8354 GPRESSAVG: 6826000 -27.0818 -12.4115 9.18678 -11.8785 -27.0364 1.52676 9.52099 1.29805 50.8621 TIMING: 6826000 CPU: 17953.5, 0.00263024/step Wall: 17953.5, 0.00263024/step, 2.319 hours remaining, 212.945312 MB of memory in use. ENERGY: 6826000 647.1256 1907.4243 1857.9252 108.8749 -213107.8033 18364.8972 0.0000 0.0000 34372.8086 -155848.7475 297.5680 -190221.5561 -155753.8473 299.3341 183.7322 216.8508 561770.2983 -1.1033 -1.0854 PRESSURE: 6827000 85.2832 19.9638 108.638 19.9638 -191.563 -243.379 108.639 -243.38 -145.159 GPRESSURE: 6827000 117.66 -41.418 171.318 60.0073 -209.805 -232.622 -13.2254 -245.894 -58.6909 PRESSAVG: 6827000 8.35919 -19.4597 -12.5762 -19.4597 -20.8809 -1.54096 -12.5761 -1.54094 16.6491 GPRESSAVG: 6827000 8.35874 -19.0884 -12.3807 -19.4643 -20.7238 -1.46319 -13.1786 -1.71581 16.6552 TIMING: 6827000 CPU: 17956.1, 0.00261445/step Wall: 17956.1, 0.00261445/step, 2.30435 hours remaining, 212.945312 MB of memory in use. ENERGY: 6827000 621.4934 1885.8260 1830.8644 108.5343 -212911.8747 18141.3707 0.0000 0.0000 34572.9801 -155750.8058 299.3009 -190323.7859 -155653.3953 298.6561 -83.8129 -50.2784 563502.8967 1.3758 1.4300 PRESSURE: 6828000 0.933389 137.066 79.7175 137.067 292.053 23.3059 79.7171 23.3069 -55.1774 GPRESSURE: 6828000 3.17095 192.614 135.187 167.237 318.738 -24.8673 40.6091 48.0529 13.8496 PRESSAVG: 6828000 0.469786 6.21336 -11.7458 6.21337 4.63347 -3.16807 -11.7458 -3.16805 -12.6817 GPRESSAVG: 6828000 0.55772 6.0546 -11.9817 5.75409 4.54236 -3.30325 -11.8556 -3.44577 -12.6234 TIMING: 6828000 CPU: 17958.7, 0.00261764/step Wall: 17958.7, 0.00261764/step, 2.30644 hours remaining, 212.945312 MB of memory in use. ENERGY: 6828000 647.4511 1914.7403 1864.6523 119.3467 -212720.7225 18015.9465 0.0000 0.0000 34483.5815 -155675.0040 298.5270 -190158.5856 -155577.7308 299.4869 79.2697 111.9195 560231.3485 -2.5261 -2.5078 LDB: ============= START OF LOAD BALANCING ============== 17962.8 LDB: ============== END OF LOAD BALANCING =============== 17962.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17962.8 LDB: ============= START OF LOAD BALANCING ============== 17963.1 LDB: Largest compute 5797 load 0.025945 is 21.5% of average load 0.120411 LDB: Average compute 0.001362 is 1.1% of average load 0.120411 LDB: TIME 17963.1 LOAD: AVG 0.120411 MAX 0.172819 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.797 MB LDB: TIME 17963.1 LOAD: AVG 0.120411 MAX 0.172819 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213 MB LDB: TIME 17963.1 LOAD: AVG 0.120411 MAX 0.172819 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17963.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17963.1 PRESSURE: 6829000 7.96358 104.461 -31.1637 104.462 -221.287 -16.8587 -31.1633 -16.8593 -36.1582 GPRESSURE: 6829000 25.7491 36.2996 -71.3314 224.726 -209.604 -12.4959 -97.2208 -63.2758 42.7045 PRESSAVG: 6829000 14.4181 -1.79643 -34.9279 -1.7964 13.6902 34.0467 -34.9279 34.0467 -15.7111 GPRESSAVG: 6829000 14.4023 -1.69784 -34.4386 -1.65685 13.9278 33.7388 -35.0731 34.2088 -16.0148 TIMING: 6829000 CPU: 17961.3, 0.00261921/step Wall: 17961.3, 0.00261921/step, 2.30709 hours remaining, 212.273438 MB of memory in use. ENERGY: 6829000 631.7067 1898.2814 1819.1420 98.7270 -212318.6762 17797.9579 0.0000 0.0000 34432.6004 -155640.2608 298.0857 -190072.8612 -155551.4364 299.5065 -83.1605 -47.0500 560991.1425 4.1324 4.1051 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6830000 WRITING COORDINATES TO RESTART FILE AT STEP 6830000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6830000 -1.63456 -13.1518 -50.5074 -13.1518 -25.6175 -61.3913 -50.5069 -61.3919 170.886 GPRESSURE: 6830000 101.257 -43.7991 -22.9187 -20.9848 -38.2922 -23.2906 -65.3585 -59.0377 180.993 PRESSAVG: 6830000 28.9927 -2.905 -0.512326 -2.905 -22.2641 -0.575834 -0.512347 -0.575809 8.78904 GPRESSAVG: 6830000 28.853 -2.82247 -0.849218 -3.06283 -22.4159 -0.485429 0.00251666 -0.840666 9.17906 TIMING: 6830000 CPU: 17964, 0.00265914/step Wall: 17964, 0.00265914/step, 2.34152 hours remaining, 212.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6830000 651.3653 1914.3142 1849.1260 93.6608 -213214.4656 18192.1178 0.0000 0.0000 34387.1524 -156126.7291 297.6922 -190513.8814 -156033.0012 299.0448 47.8779 81.3190 559031.8801 5.1725 5.2054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6830000 WRITING VELOCITIES TO RESTART FILE AT STEP 6830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6831000 -174.362 -220.226 -97.9212 -220.227 -214.083 -103.96 -97.9198 -103.959 -272.287 GPRESSURE: 6831000 -106.309 -212.511 -51.8264 -148.93 -182.07 -93.9647 -46.6461 -107.992 -278.747 PRESSAVG: 6831000 -27.8452 -29.5619 9.93849 -29.5619 14.4129 16.8338 9.93849 16.8337 3.52372 GPRESSAVG: 6831000 -27.3623 -29.2585 10.1283 -29.3874 14.3784 16.6812 9.59153 17.4915 3.25933 TIMING: 6831000 CPU: 17966.6, 0.00261335/step Wall: 17966.6, 0.00261335/step, 2.30047 hours remaining, 212.601562 MB of memory in use. ENERGY: 6831000 618.1315 1909.6162 1818.8235 107.9669 -212786.9881 17904.3497 0.0000 0.0000 34482.5606 -155945.5395 298.5182 -190428.1001 -155849.6107 298.4150 -220.2441 -189.0419 563264.3988 -3.3029 -3.2415 PRESSURE: 6832000 -265.743 66.7087 -22.603 66.7077 -337.56 36.5436 -22.6032 36.5451 -213.528 GPRESSURE: 6832000 -253.433 115.763 62.1158 -16.5827 -308.238 27.1617 -91.5833 -34.5178 -162.167 PRESSAVG: 6832000 -23.3643 15.2019 -1.8256 15.2019 -7.6327 -10.0283 -1.82559 -10.0284 19.6109 GPRESSAVG: 6832000 -23.7507 14.9024 -1.93659 15.1338 -7.56443 -9.75699 -1.74038 -10.5237 19.8718 TIMING: 6832000 CPU: 17969.2, 0.00259391/step Wall: 17969.2, 0.00259391/step, 2.28264 hours remaining, 212.601562 MB of memory in use. ENERGY: 6832000 653.1470 1860.0791 1826.9274 121.7066 -212624.7372 17835.0557 0.0000 0.0000 34544.3024 -155783.5190 299.0527 -190327.8214 -155687.5260 298.5772 -272.2769 -241.2796 563943.0046 -3.7954 -3.8144 LDB: ============= START OF LOAD BALANCING ============== 17973.3 LDB: ============== END OF LOAD BALANCING =============== 17973.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17973.3 LDB: ============= START OF LOAD BALANCING ============== 17973.6 LDB: Largest compute 5797 load 0.025542 is 21.2% of average load 0.120382 LDB: Average compute 0.001367 is 1.1% of average load 0.120382 LDB: TIME 17973.6 LOAD: AVG 0.120382 MAX 0.170486 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.863 MB LDB: TIME 17973.6 LOAD: AVG 0.120382 MAX 0.170486 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.863 MB LDB: TIME 17973.6 LOAD: AVG 0.120382 MAX 0.170486 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17973.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17973.6 PRESSURE: 6833000 207.372 -42.0629 -5.8058 -42.0622 -150.412 13.9694 -5.80567 13.9688 -43.3224 GPRESSURE: 6833000 219.285 3.52855 92.8409 -108.158 -101.996 65.349 -36.2163 -14.8064 0.424872 PRESSAVG: 6833000 -0.240221 -12.6868 -0.733661 -12.6868 13.0174 -34.5547 -0.733656 -34.5546 -40.1862 GPRESSAVG: 6833000 -0.0568921 -12.9366 -0.340804 -12.8542 13.0255 -34.4706 -0.684878 -34.1837 -40.4548 TIMING: 6833000 CPU: 17971.8, 0.00261434/step Wall: 17971.8, 0.00261434/step, 2.29989 hours remaining, 211.070312 MB of memory in use. ENERGY: 6833000 628.6812 1883.8447 1862.6011 111.5433 -212884.3932 18144.8518 0.0000 0.0000 34452.9741 -155799.8969 298.2620 -190252.8710 -155705.2339 299.4916 4.5457 39.2381 560693.2481 -9.1363 -9.1621 PRESSURE: 6834000 33.4732 -97.2678 -51.3865 -97.2692 -310.582 82.2884 -51.3865 82.2859 -389.299 GPRESSURE: 6834000 78.4634 -136.382 33.5116 -59.4231 -297.91 109.032 -80.4915 129.95 -346.226 PRESSAVG: 6834000 45.2868 3.61814 -1.09091 3.61817 -4.73068 -15.883 -1.09091 -15.883 -43.9641 GPRESSAVG: 6834000 45.617 3.51012 -1.68742 4.00695 -4.81604 -15.8977 -0.906576 -15.8902 -44.0631 TIMING: 6834000 CPU: 17974.4, 0.00260404/step Wall: 17974.4, 0.00260404/step, 2.29011 hours remaining, 211.269531 MB of memory in use. ENERGY: 6834000 691.4678 1840.9297 1819.2569 102.3694 -212687.3791 17935.8291 0.0000 0.0000 34487.7700 -155809.7562 298.5633 -190297.5262 -155714.6941 299.1860 -222.1358 -188.5577 562506.8876 -1.1360 -1.0874 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6835000 WRITING COORDINATES TO RESTART FILE AT STEP 6835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6835000 107.606 85.2557 143.037 85.2561 27.9625 -6.24083 143.035 -6.24218 55.2024 GPRESSURE: 6835000 132.059 40.0263 91.4904 122.59 50.2303 50.1178 120.327 72.9294 100.831 PRESSAVG: 6835000 28.6329 13.9208 5.82451 13.9208 -0.511888 4.7505 5.82451 4.75049 -22.4556 GPRESSAVG: 6835000 28.5269 14.4044 5.91947 13.5794 -0.53003 4.42068 5.4411 5.15694 -22.4354 TIMING: 6835000 CPU: 17977.1, 0.00272303/step Wall: 17977.1, 0.00272303/step, 2.394 hours remaining, 211.394531 MB of memory in use. ENERGY: 6835000 658.7063 1896.5941 1851.2211 117.4513 -213074.4304 18166.7428 0.0000 0.0000 34693.3660 -155690.3486 300.3431 -190383.7146 -155598.1492 298.6692 63.5903 94.3733 560698.0464 1.8885 1.8538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6835000 PRESSURE: 6836000 -155 132.713 66.1211 132.713 -180.93 122.964 66.1214 122.964 -260.07 GPRESSURE: 6836000 -106.729 203.617 73.2143 72.6592 -179.538 126.64 143.684 145.194 -214.541 PRESSAVG: 6836000 -18.5709 -16.074 -13.531 -16.074 22.4664 45.9973 -13.5309 45.9973 -8.35472 GPRESSAVG: 6836000 -18.316 -16.1024 -13.2144 -16.4036 22.0315 45.8922 -13.3196 45.5671 -8.23476 TIMING: 6836000 CPU: 17979.7, 0.00259913/step Wall: 17979.7, 0.00259913/step, 2.28434 hours remaining, 211.394531 MB of memory in use. ENERGY: 6836000 626.1744 1936.5754 1836.8945 104.8524 -212372.4499 17741.7610 0.0000 0.0000 34588.7688 -155537.4235 299.4376 -190126.1922 -155446.0832 299.3716 -198.6668 -166.9363 564095.5119 -1.4864 -1.5064 LDB: ============= START OF LOAD BALANCING ============== 17983.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17983.9 LDB: =============== DONE WITH MIGRATION ================ 17983.9 LDB: ============= START OF LOAD BALANCING ============== 17984.1 LDB: Largest compute 5797 load 0.025246 is 21.0% of average load 0.120390 LDB: Average compute 0.001365 is 1.1% of average load 0.120390 LDB: TIME 17984.1 LOAD: AVG 0.12039 MAX 0.170674 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.977 MB LDB: TIME 17984.1 LOAD: AVG 0.12039 MAX 0.170674 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.055 MB LDB: TIME 17984.1 LOAD: AVG 0.12039 MAX 0.170674 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.055 MB LDB: ============== END OF LOAD BALANCING =============== 17984.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17984.1 PRESSURE: 6837000 -228.883 -43.0302 -83.397 -43.0303 -125.293 30.5272 -83.3972 30.5273 -196.48 GPRESSURE: 6837000 -186.282 30.9788 16.9904 -80.5559 -103.292 14.7763 -156.008 -14.3533 -162.181 PRESSAVG: 6837000 -24.061 26.3029 2.54111 26.3029 33.1081 10.3101 2.54108 10.3101 -8.58003 GPRESSAVG: 6837000 -24.2578 25.8068 2.68333 26.4488 33.1747 11.1167 2.33689 9.79072 -8.61738 TIMING: 6837000 CPU: 17982.3, 0.00261756/step Wall: 17982.3, 0.00261756/step, 2.29981 hours remaining, 211.457031 MB of memory in use. ENERGY: 6837000 630.8429 1892.2874 1846.5310 112.1072 -212756.4256 17916.0383 0.0000 0.0000 34522.7825 -155835.8364 298.8664 -190358.6189 -155745.6401 299.5672 -183.5518 -150.5850 562981.3958 0.1557 0.0998 PRESSURE: 6838000 -210.609 116.682 92.3758 116.681 -118.879 9.58942 92.3762 9.58927 140.674 GPRESSURE: 6838000 -204.927 152.12 18.4609 58.2837 -142.543 -16.2179 117.735 58.156 252.59 PRESSAVG: 6838000 -5.60222 20.8931 -28.3144 20.8931 -8.3734 2.31208 -28.3144 2.31209 11.5155 GPRESSAVG: 6838000 -5.57915 21.3046 -28.5301 20.7035 -8.19267 2.04973 -27.9389 2.83461 11.5654 TIMING: 6838000 CPU: 17984.9, 0.00260413/step Wall: 17984.9, 0.00260413/step, 2.28729 hours remaining, 211.660156 MB of memory in use. ENERGY: 6838000 634.7516 1916.4337 1867.5410 122.4629 -213085.0582 18164.2616 0.0000 0.0000 34528.2007 -155851.4068 298.9133 -190379.6074 -155761.6194 298.9349 -62.9380 -31.6265 561799.1265 -0.8200 -0.7355 PRESSURE: 6839000 -127.169 -85.5868 57.2507 -85.5867 5.38005 -27.3032 57.2515 -27.3018 -223.865 GPRESSURE: 6839000 -100.545 -148.045 79.9739 -25.5628 63.513 -43.0167 65.5452 12.7674 -213.317 PRESSAVG: 6839000 -35.7028 33.7669 3.0415 33.7669 7.16461 29.4175 3.04151 29.4175 39.3844 GPRESSAVG: 6839000 -35.4443 33.4953 3.5852 33.9326 7.31859 29.1134 2.41506 29.2286 39.0032 TIMING: 6839000 CPU: 17987.5, 0.00259881/step Wall: 17987.5, 0.00259881/step, 2.2819 hours remaining, 211.660156 MB of memory in use. ENERGY: 6839000 646.9464 1912.6372 1882.0733 109.9303 -212676.5563 18070.1819 0.0000 0.0000 34551.2967 -155503.4904 299.1132 -190054.7871 -155413.6696 299.8461 -115.2179 -83.4498 563631.5047 3.6154 3.6258 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6840000 WRITING COORDINATES TO RESTART FILE AT STEP 6840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6840000 -180.043 -124.622 -198.392 -124.622 211.638 -11.239 -198.391 -11.2401 -28.7833 GPRESSURE: 6840000 -120.122 -198.252 -111.323 -115.559 215.264 52.0382 -171.823 -37.8893 -0.588296 PRESSAVG: 6840000 7.17265 -14.6277 -8.77274 -14.6277 -32.303 -10.388 -8.77275 -10.388 24.7471 GPRESSAVG: 6840000 7.20282 -14.5077 -9.0893 -14.7723 -32.0184 -10.3642 -8.5081 -10.4495 24.8453 TIMING: 6840000 CPU: 17990.2, 0.00262183/step Wall: 17990.2, 0.00262183/step, 2.30138 hours remaining, 211.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6840000 634.2615 1889.8605 1869.4205 120.4252 -212748.3629 18069.9399 0.0000 0.0000 34649.6181 -155514.8372 299.9644 -190164.4553 -155421.3513 300.0586 0.9372 31.5180 562833.1308 -0.1277 0.0099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6840000 LDB: ============= START OF LOAD BALANCING ============== 17994.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17994.3 LDB: =============== DONE WITH MIGRATION ================ 17994.3 LDB: ============= START OF LOAD BALANCING ============== 17994.6 LDB: Largest compute 5798 load 0.025101 is 20.8% of average load 0.120498 LDB: Average compute 0.001354 is 1.1% of average load 0.120498 LDB: TIME 17994.6 LOAD: AVG 0.120498 MAX 0.173227 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 17994.6 LOAD: AVG 0.120498 MAX 0.173227 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 17994.6 LOAD: AVG 0.120498 MAX 0.173227 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17994.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17994.6 PRESSURE: 6841000 87.5783 -26.2809 -87.7081 -26.2806 -129.113 -24.4399 -87.7077 -24.4405 142.667 GPRESSURE: 6841000 158.031 35.2107 -85.1106 -5.8413 -109.679 12.6217 -73.3362 -29.1292 160.323 PRESSAVG: 6841000 34.2643 -15.2112 16.1416 -15.2112 -27.1654 30.8279 16.1416 30.8279 7.67952 GPRESSAVG: 6841000 34.0456 -15.3284 16.6529 -15.1937 -27.4425 30.7058 15.9384 30.5742 7.9539 TIMING: 6841000 CPU: 17992.8, 0.00261878/step Wall: 17992.8, 0.00261878/step, 2.29798 hours remaining, 210.175781 MB of memory in use. ENERGY: 6841000 619.1891 1852.0655 1844.8004 105.0117 -212737.0372 18198.4467 0.0000 0.0000 34584.2208 -155533.3031 299.3983 -190117.5239 -155439.8574 299.5144 33.7107 69.5585 563926.6125 4.9261 4.8524 PRESSURE: 6842000 31.0854 -92.1307 58.0261 -92.1317 198.871 -57.4483 58.0264 -57.4478 -404.896 GPRESSURE: 6842000 59.8973 -61.7897 58.679 -55.8538 218.443 -106.09 65.3669 70.0994 -353.326 PRESSAVG: 6842000 9.35361 4.03435 -21.1539 4.03437 -11.1677 -7.2685 -21.1539 -7.26851 21.3747 GPRESSAVG: 6842000 9.44782 4.0949 -21.4208 3.96932 -11.0857 -7.33841 -20.8256 -6.9892 21.1555 TIMING: 6842000 CPU: 17995.4, 0.00260732/step Wall: 17995.4, 0.00260732/step, 2.2872 hours remaining, 210.175781 MB of memory in use. ENERGY: 6842000 623.3658 1888.9773 1838.2637 99.5682 -212692.5506 18142.7788 0.0000 0.0000 34708.4725 -155391.1242 300.4739 -190099.5967 -155293.8399 299.9811 -58.3132 -24.9952 564864.4798 6.5202 6.5059 PRESSURE: 6843000 35.5902 -136.989 -40.0836 -136.989 81.4569 -135.716 -40.0845 -135.716 -201.346 GPRESSURE: 6843000 -7.87192 -152.201 -9.647 38.6696 177.242 -88.6245 -18.5812 -105.392 -160.985 PRESSAVG: 6843000 23.5871 -18.0959 2.11135 -18.0959 4.59944 -35.1206 2.11134 -35.1206 -51.6115 GPRESSAVG: 6843000 23.5796 -18.1432 2.5969 -17.7527 4.22576 -35.1381 1.65004 -35.0465 -51.3244 TIMING: 6843000 CPU: 17998, 0.00260829/step Wall: 17998, 0.00260829/step, 2.28732 hours remaining, 210.175781 MB of memory in use. ENERGY: 6843000 662.9966 1891.3732 1854.2252 111.2854 -212621.3222 18165.9551 0.0000 0.0000 34643.7356 -155291.7511 299.9135 -189935.4867 -155203.2526 300.0381 -28.0997 2.7950 563694.7220 -7.8083 -7.8397 PRESSURE: 6844000 -19.1274 -37.3303 106.469 -37.3298 21.1919 -109.06 106.468 -109.061 -311.584 GPRESSURE: 6844000 -22.6751 -31.3596 -17.1176 33.2861 53.832 -59.8205 121.845 -156.797 -243.751 PRESSAVG: 6844000 -13.494 -5.39799 7.54897 -5.398 36.4282 -5.07219 7.54896 -5.07218 0.677072 GPRESSAVG: 6844000 -13.4643 -5.59984 7.09402 -5.58913 36.4827 -4.85494 7.44481 -5.24178 0.68143 TIMING: 6844000 CPU: 18000.6, 0.00261408/step Wall: 18000.6, 0.00261408/step, 2.29168 hours remaining, 210.175781 MB of memory in use. ENERGY: 6844000 657.4051 1918.9881 1865.2656 111.9163 -212574.9752 18012.8618 0.0000 0.0000 34507.7026 -155500.8356 298.7358 -190008.5383 -155407.2476 300.3783 -103.1732 -70.8646 563346.7049 7.8704 7.9000 LDB: ============= START OF LOAD BALANCING ============== 18004.8 LDB: ============== END OF LOAD BALANCING =============== 18004.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18004.8 LDB: ============= START OF LOAD BALANCING ============== 18005 LDB: Largest compute 5798 load 0.024963 is 20.7% of average load 0.120462 LDB: Average compute 0.001360 is 1.1% of average load 0.120462 LDB: TIME 18005 LOAD: AVG 0.120462 MAX 0.170746 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 18005 LOAD: AVG 0.120462 MAX 0.170746 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: TIME 18005 LOAD: AVG 0.120462 MAX 0.170746 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: ============== END OF LOAD BALANCING =============== 18005 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18005 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6845000 WRITING COORDINATES TO RESTART FILE AT STEP 6845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6845000 -339.915 14.3616 21.6016 14.3602 -88.684 19.91 21.6012 19.9119 -163.304 GPRESSURE: 6845000 -340.626 146.788 56.1428 34.2627 -74.8447 53.3337 -31.1679 35.0328 -87.8726 PRESSAVG: 6845000 -20.8557 1.22262 10.1763 1.22263 23.8524 -14.3024 10.1762 -14.3024 0.0547009 GPRESSAVG: 6845000 -20.765 1.62456 10.7741 1.30013 23.952 -14.2415 10.2178 -14.5303 -0.307739 TIMING: 6845000 CPU: 18003.2, 0.00263526/step Wall: 18003.2, 0.00263526/step, 2.30951 hours remaining, 211.269531 MB of memory in use. ENERGY: 6845000 624.6692 1947.4171 1824.4284 110.4868 -212396.8272 17980.5380 0.0000 0.0000 34343.0312 -155566.2566 297.3103 -189909.2878 -155473.8156 300.1582 -197.3010 -167.7813 564547.7142 1.0171 0.9597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6845000 WRITING VELOCITIES TO RESTART FILE AT STEP 6845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6846000 -125.806 -167.707 -125.179 -167.706 -310.232 72.0674 -125.178 72.0667 -185.467 GPRESSURE: 6846000 -62.6457 -166.233 -103.925 -104.73 -308.908 54.879 -72.0357 47.2365 -135.409 PRESSAVG: 6846000 40.3554 -6.72828 -22.8811 -6.7283 -23.4935 -0.180567 -22.8811 -0.180573 6.87876 GPRESSAVG: 6846000 40.4168 -6.97085 -23.3068 -6.63137 -23.5642 -0.260315 -22.9032 0.558999 7.03804 TIMING: 6846000 CPU: 18005.9, 0.00260957/step Wall: 18005.9, 0.00260957/step, 2.28628 hours remaining, 211.269531 MB of memory in use. ENERGY: 6846000 663.3310 1870.2412 1832.6853 114.3363 -212641.5459 17922.2075 0.0000 0.0000 34457.5257 -155781.2188 298.3014 -190238.7445 -155682.1328 299.3438 -207.1684 -168.9876 562905.8472 7.9135 7.9635 PRESSURE: 6847000 60.9708 77.9544 -46.2281 77.9541 154.779 3.8293 -46.2276 3.82985 114.1 GPRESSURE: 6847000 74.3465 -3.78607 27.8689 86.4662 181.471 101.039 -212.343 -64.9943 168.825 PRESSAVG: 6847000 18.1936 -4.43518 -11.1193 -4.43517 -8.91565 12.96 -11.1193 12.9599 3.77372 GPRESSAVG: 6847000 18.3399 -3.92344 -10.9768 -4.52914 -9.30456 13.1977 -10.9565 12.5437 4.0795 TIMING: 6847000 CPU: 18008.5, 0.00260029/step Wall: 18008.5, 0.00260029/step, 2.27742 hours remaining, 211.269531 MB of memory in use. ENERGY: 6847000 694.2596 1853.2281 1851.5413 125.6093 -213184.2658 18454.0056 0.0000 0.0000 34569.9475 -155635.6745 299.2747 -190205.6219 -155542.5984 299.4240 109.9497 141.5477 561581.4979 4.3505 4.3716 PRESSURE: 6848000 121.765 142.695 -105.87 142.694 273.416 35.6539 -105.87 35.6521 -142.187 GPRESSURE: 6848000 167.757 155.157 -38.7566 64.2624 320.992 -24.1486 -148.06 49.0402 -119.838 PRESSAVG: 6848000 -28.601 15.1662 5.95864 15.1662 4.32123 -10.8482 5.95863 -10.8483 27.6386 GPRESSAVG: 6848000 -28.777 14.7094 6.00456 15.6471 4.45561 -10.9675 5.50896 -10.8026 27.473 TIMING: 6848000 CPU: 18011.1, 0.00259574/step Wall: 18011.1, 0.00259574/step, 2.27272 hours remaining, 211.269531 MB of memory in use. ENERGY: 6848000 644.0800 1873.4822 1845.7375 96.2301 -212746.3086 18200.6858 0.0000 0.0000 34451.3751 -155634.7179 298.2482 -190086.0930 -155547.2080 299.9692 84.3315 122.9700 562617.2933 1.1196 1.0505 LDB: ============= START OF LOAD BALANCING ============== 18015.2 LDB: ============== END OF LOAD BALANCING =============== 18015.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18015.2 LDB: ============= START OF LOAD BALANCING ============== 18015.5 LDB: Largest compute 5797 load 0.025122 is 20.9% of average load 0.120435 LDB: Average compute 0.001360 is 1.1% of average load 0.120435 LDB: TIME 18015.5 LOAD: AVG 0.120435 MAX 0.168788 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.812 MB LDB: TIME 18015.5 LOAD: AVG 0.120435 MAX 0.168788 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.016 MB LDB: TIME 18015.5 LOAD: AVG 0.120435 MAX 0.168788 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18015.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18015.5 PRESSURE: 6849000 63.6473 -1.87362 -67.5898 -1.87335 -36.5075 41.5361 -67.5895 41.5367 -224.063 GPRESSURE: 6849000 51.8203 -39.8335 -162.457 6.26208 -14.3019 44.2075 9.02623 2.1331 -133.613 PRESSAVG: 6849000 -6.37726 20.1616 20.8846 20.1616 -26.0329 3.02475 20.8846 3.02477 24.5359 GPRESSAVG: 6849000 -6.37941 20.245 20.4883 20.0326 -25.9192 2.9882 21.386 2.97438 24.5797 TIMING: 6849000 CPU: 18013.7, 0.00261112/step Wall: 18013.7, 0.00261112/step, 2.28545 hours remaining, 211.269531 MB of memory in use. ENERGY: 6849000 640.2533 1884.8719 1826.9774 115.1953 -212778.3885 18048.8587 0.0000 0.0000 34624.1116 -155638.1202 299.7436 -190262.2318 -155539.3599 299.6957 -65.6410 -32.0316 561762.3735 -2.6248 -2.5730 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6850000 WRITING COORDINATES TO RESTART FILE AT STEP 6850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6850000 24.2746 68.6873 -32.8208 68.6865 144.813 -65.8902 -32.8205 -65.8902 -129.699 GPRESSURE: 6850000 63.313 62.6133 -2.08403 55.3425 153.826 -84.7418 -29.5557 -18.3386 -74.3623 PRESSAVG: 6850000 10.9637 16.0837 -4.23651 16.0837 -7.707 -10.1104 -4.23642 -10.1104 8.28738 GPRESSAVG: 6850000 10.9516 16.7922 -3.92093 15.784 -7.59075 -10.2797 -4.13967 -9.66186 8.30413 TIMING: 6850000 CPU: 18016.3, 0.00264982/step Wall: 18016.3, 0.00264982/step, 2.31859 hours remaining, 211.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6850000 627.8097 1887.0358 1865.1540 102.5954 -213316.2596 18344.5956 0.0000 0.0000 34824.1053 -155664.9637 301.4750 -190489.0690 -155573.5401 299.4447 13.1295 47.5922 561109.2438 3.8480 3.8883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6850000 PRESSURE: 6851000 -113.483 87.8433 -81.7041 87.8435 -6.6819 139.853 -81.704 139.852 -7.75795 GPRESSURE: 6851000 -63.2305 2.8646 -77.9733 104.097 26.7248 150.26 -86.4353 130.181 15.4008 PRESSAVG: 6851000 -5.04632 0.533283 1.164 0.533299 -2.42316 17.3069 1.16402 17.3068 -1.39877 GPRESSAVG: 6851000 -5.05463 0.0596334 1.23313 0.237164 -2.32985 17.1373 0.788813 17.2293 -1.43149 TIMING: 6851000 CPU: 18018.9, 0.00259989/step Wall: 18018.9, 0.00259989/step, 2.27418 hours remaining, 211.324219 MB of memory in use. ENERGY: 6851000 646.4347 1909.0545 1818.5408 110.2262 -212914.3765 17978.6381 0.0000 0.0000 34626.1226 -155825.3595 299.7610 -190451.4822 -155731.5144 299.5810 -42.6411 -7.0350 560726.5145 -2.9561 -2.9387 PRESSURE: 6852000 -223.294 -171.278 64.4721 -171.278 -126.52 -70.3817 64.4719 -70.3822 -104.754 GPRESSURE: 6852000 -239.015 -222.532 15.157 -120.441 -25.789 -82.9372 32.9453 -84.5812 -92.6833 PRESSAVG: 6852000 -25.4639 6.82545 28.5435 6.82546 18.7243 -39.7639 28.5435 -39.7639 9.61623 GPRESSAVG: 6852000 -25.5938 6.75566 28.3976 7.27923 18.4204 -39.5343 28.4912 -39.9726 10.1596 TIMING: 6852000 CPU: 18021.5, 0.00260381/step Wall: 18021.5, 0.00260381/step, 2.27688 hours remaining, 211.324219 MB of memory in use. ENERGY: 6852000 610.4823 1863.9727 1816.2129 106.9410 -213036.7641 18130.3812 0.0000 0.0000 34576.7161 -155932.0580 299.3333 -190508.7741 -155838.1848 298.9040 -151.5225 -119.1624 562497.7922 0.9589 0.9954 LDB: ============= START OF LOAD BALANCING ============== 18025.7 LDB: ============== END OF LOAD BALANCING =============== 18025.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18025.7 LDB: ============= START OF LOAD BALANCING ============== 18025.9 LDB: Largest compute 5797 load 0.026033 is 21.6% of average load 0.120441 LDB: Average compute 0.001361 is 1.1% of average load 0.120441 LDB: TIME 18025.9 LOAD: AVG 0.120441 MAX 0.170627 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 18025.9 LOAD: AVG 0.120441 MAX 0.170627 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 18025.9 LOAD: AVG 0.120441 MAX 0.170627 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: ============== END OF LOAD BALANCING =============== 18025.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18025.9 PRESSURE: 6853000 248.228 32.9199 -126.779 32.9192 -76.2128 51.0403 -126.778 51.0397 -6.38272 GPRESSURE: 6853000 329.067 20.602 -162.729 10.5873 -68.8477 85.5604 -52.5937 31.1939 7.87506 PRESSAVG: 6853000 0.518651 7.9805 -10.6512 7.98046 22.0989 -14.9441 -10.6512 -14.9441 -16.9855 GPRESSAVG: 6853000 0.631295 8.02887 -10.5662 7.96723 22.2616 -14.9634 -10.679 -14.7552 -17.2197 TIMING: 6853000 CPU: 18024.1, 0.00261312/step Wall: 18024.1, 0.00261312/step, 2.28431 hours remaining, 210.757812 MB of memory in use. ENERGY: 6853000 638.8330 1817.8422 1842.9300 115.7278 -212990.2452 18287.4319 0.0000 0.0000 34114.3916 -156173.0886 295.3309 -190287.4802 -156078.0773 298.4506 55.2109 89.3647 560907.0771 1.8774 1.8911 PRESSURE: 6854000 -133.45 -3.91114 132.176 -3.90957 34.0379 83.4669 132.175 83.4657 56.4239 GPRESSURE: 6854000 -92.4741 -30.9128 128.911 29.6355 83.9348 104.646 133.461 50.4695 70.4789 PRESSAVG: 6854000 19.6537 -12.6349 -7.69445 -12.6349 13.7888 9.61591 -7.6945 9.61592 -14.9091 GPRESSAVG: 6854000 19.6144 -13.0027 -7.76895 -11.9598 13.6888 9.60596 -7.16335 9.70883 -14.914 TIMING: 6854000 CPU: 18026.7, 0.00261243/step Wall: 18026.7, 0.00261243/step, 2.28297 hours remaining, 210.757812 MB of memory in use. ENERGY: 6854000 619.5361 1873.8271 1831.9295 100.4964 -212570.3215 17850.4239 0.0000 0.0000 34332.4195 -155961.6891 297.2184 -190294.1085 -155867.1741 298.2534 -14.3294 20.6465 560885.4388 6.1778 6.1297 PRESSURE: 6855000 -185.763 -109.714 -149.583 -109.712 -94.366 -0.0620972 -149.583 -0.0629405 -484.334 GPRESSURE: 6855000 -159.353 -190.454 -90.1805 -84.5926 -90.7232 3.86474 -146.661 30.5383 -425.422 PRESSAVG: 6855000 20.1986 -14.4937 -35.3783 -14.4937 -23.7038 -21.8145 -35.3783 -21.8145 7.51566 GPRESSAVG: 6855000 20.1468 -13.9705 -35.6472 -14.8607 -23.5054 -21.3852 -35.83 -22.0953 7.29144 TIMING: 6855000 CPU: 18029.3, 0.00260302/step Wall: 18029.3, 0.00260302/step, 2.27403 hours remaining, 210.757812 MB of memory in use. ENERGY: 6855000 636.4223 1863.2062 1855.6156 123.3369 -212458.4475 17749.8674 0.0000 0.0000 34414.5581 -155815.4409 297.9295 -190229.9990 -155715.0067 298.5486 -254.8208 -225.1660 562494.3113 1.3368 1.3109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6855000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6855000 WRITING COORDINATES TO RESTART FILE AT STEP 6855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6856000 67.2014 116.317 52.1853 116.317 -75.1976 38.2658 52.1852 38.265 -91.8632 GPRESSURE: 6856000 112.767 137.131 76.9839 63.4039 -77.4489 -8.01844 -34.4946 11.9331 -38.9992 PRESSAVG: 6856000 48.5434 -11.4591 10.5658 -11.4592 -0.664505 24.3433 10.5658 24.3433 -37.1649 GPRESSAVG: 6856000 48.1393 -11.8243 11.3341 -10.9677 -0.58822 24.4015 10.4757 24.8982 -36.954 TIMING: 6856000 CPU: 18032, 0.00264648/step Wall: 18032, 0.00264648/step, 2.31126 hours remaining, 210.757812 MB of memory in use. ENERGY: 6856000 606.8221 1911.0680 1848.5789 107.4533 -212668.2959 18003.6724 0.0000 0.0000 34399.7504 -155790.9509 297.8013 -190190.7013 -155694.6776 299.2744 -33.2865 -1.2271 562127.1785 3.5713 3.5324 LDB: ============= START OF LOAD BALANCING ============== 18036.1 LDB: ============== END OF LOAD BALANCING =============== 18036.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18036.1 LDB: ============= START OF LOAD BALANCING ============== 18036.4 LDB: Largest compute 5798 load 0.026212 is 21.8% of average load 0.120466 LDB: Average compute 0.001361 is 1.1% of average load 0.120466 LDB: TIME 18036.4 LOAD: AVG 0.120466 MAX 0.171023 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 18036.4 LOAD: AVG 0.120466 MAX 0.171023 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 18036.4 LOAD: AVG 0.120466 MAX 0.171023 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 18036.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18036.4 PRESSURE: 6857000 8.24083 127.814 -180.66 127.815 303.027 -100.212 -180.66 -100.212 303.832 GPRESSURE: 6857000 104.324 91.0617 -156.444 118.411 357.607 -0.516056 -118.913 -131.35 239.65 PRESSAVG: 6857000 -9.57583 -5.71641 -46.8653 -5.71639 38.1689 1.44684 -46.8653 1.44682 -19.9014 GPRESSAVG: 6857000 -9.26369 -5.33464 -46.9321 -6.02911 38.0406 1.46362 -46.7678 0.91559 -20.056 TIMING: 6857000 CPU: 18034.6, 0.00261763/step Wall: 18034.6, 0.00261763/step, 2.28534 hours remaining, 210.757812 MB of memory in use. ENERGY: 6857000 641.0293 1916.0661 1828.5826 101.4577 -213460.1580 18573.8980 0.0000 0.0000 34411.4980 -155987.6263 297.9030 -190399.1243 -155892.4303 298.9704 205.0332 233.8604 560629.9284 2.8972 2.9070 PRESSURE: 6858000 -297.074 -78.0851 49.4749 -78.0847 -182.234 -15.8299 49.4747 -15.8291 -109.823 GPRESSURE: 6858000 -259.615 -20.0265 8.68178 0.223423 -168.053 -79.0298 74.6546 43.0904 -66.9822 PRESSAVG: 6858000 25.8146 15.8353 10.6784 15.8353 0.226934 -12.67 10.6784 -12.67 -8.02153 GPRESSAVG: 6858000 25.7697 15.5232 10.8745 15.9284 0.207109 -12.6804 10.5029 -12.4598 -7.7113 TIMING: 6858000 CPU: 18037.2, 0.00261012/step Wall: 18037.2, 0.00261012/step, 2.27806 hours remaining, 211.218750 MB of memory in use. ENERGY: 6858000 660.0767 1931.2165 1843.1143 99.2281 -212832.4400 18030.4195 0.0000 0.0000 34378.3296 -155890.0554 297.6158 -190268.3850 -155794.8899 298.4011 -196.3770 -164.8834 561288.2278 6.0067 6.0885 PRESSURE: 6859000 -178.292 36.396 -3.61077 36.3961 33.5239 -64.6511 -3.61021 -64.6516 -163.522 GPRESSURE: 6859000 -150.299 50.9478 -0.888484 -47.9265 90.1823 -43.7381 -4.46989 -51.1631 -156.658 PRESSAVG: 6859000 -46.0103 -0.985545 -5.70167 -0.985542 -3.45979 0.108086 -5.70168 0.108144 44.793 GPRESSAVG: 6859000 -45.8382 -1.26705 -6.45294 -0.606266 -3.62729 0.480887 -5.06375 0.119081 44.9774 TIMING: 6859000 CPU: 18039.8, 0.00260383/step Wall: 18039.8, 0.00260383/step, 2.27184 hours remaining, 211.218750 MB of memory in use. ENERGY: 6859000 643.2532 1925.0221 1847.5948 106.8754 -213041.5701 18047.2241 0.0000 0.0000 34660.6721 -155810.9284 300.0601 -190471.6005 -155726.7219 299.4073 -102.7634 -72.2582 560489.4361 -1.5590 -1.4960 PRESSURE: 6860000 132.905 45.8148 -52.2797 45.8143 203.321 -24.1089 -52.2793 -24.1093 115.338 GPRESSURE: 6860000 212.903 55.6225 -54.2602 47.4401 218.503 26.9127 -97.84 2.34121 120.141 PRESSAVG: 6860000 5.55943 28.8544 3.93786 28.8544 -25.5051 2.52136 3.93789 2.52139 26.8555 GPRESSAVG: 6860000 5.4502 29.0651 4.42193 28.4286 -25.5099 2.24767 3.4625 2.03851 26.9468 TIMING: 6860000 CPU: 18042.4, 0.00259553/step Wall: 18042.4, 0.00259553/step, 2.26388 hours remaining, 211.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6860000 628.8128 1849.8964 1832.5708 110.5954 -213266.6460 18267.2834 0.0000 0.0000 34449.1207 -156128.3666 298.2287 -190577.4872 -156030.3998 298.4981 150.5213 183.8491 559823.2628 2.3033 2.2957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6860000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6860000 WRITING COORDINATES TO RESTART FILE AT STEP 6860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18047.1 LDB: ============== END OF LOAD BALANCING =============== 18047.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18047.1 LDB: ============= START OF LOAD BALANCING ============== 18047.4 LDB: Largest compute 5797 load 0.025529 is 21.2% of average load 0.120444 LDB: Average compute 0.001354 is 1.1% of average load 0.120444 LDB: TIME 18047.4 LOAD: AVG 0.120444 MAX 0.172067 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 18047.4 LOAD: AVG 0.120444 MAX 0.172067 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: TIME 18047.4 LOAD: AVG 0.120444 MAX 0.172067 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18047.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18047.4 PRESSURE: 6861000 -152.602 -17.8505 -66.857 -17.85 -87.5058 -83.165 -66.8572 -83.1637 -154.464 GPRESSURE: 6861000 -136.148 -30.2428 19.4224 47.4072 -6.65478 -55.1904 -21.6915 -121.7 -151.911 PRESSAVG: 6861000 4.23196 -9.03577 33.3297 -9.03576 -23.1494 0.8492 33.3297 0.849205 17.5901 GPRESSAVG: 6861000 3.99192 -8.95498 33.4735 -8.9102 -22.8604 0.630841 33.7318 0.754049 17.5518 TIMING: 6861000 CPU: 18045.6, 0.00320488/step Wall: 18045.6, 0.00320488/step, 2.79448 hours remaining, 212.039062 MB of memory in use. ENERGY: 6861000 624.5766 1912.1054 1859.0285 105.6871 -212692.3709 17935.3666 0.0000 0.0000 34499.2939 -155756.3127 298.6630 -190255.6066 -155668.8237 299.0142 -131.5237 -98.2380 561339.2810 -0.4424 -0.4389 PRESSURE: 6862000 25.7435 77.0452 -81.6245 77.0449 -11.3897 -166.079 -81.6251 -166.078 -109.831 GPRESSURE: 6862000 37.9537 12.7756 -102.259 17.0691 46.5462 -224.159 -67.9492 -58.9455 -74.7662 PRESSAVG: 6862000 -17.147 -6.85015 26.3392 -6.85018 9.77226 -7.61817 26.3392 -7.61814 11.7826 GPRESSAVG: 6862000 -16.9309 -7.16671 25.9013 -6.81079 9.54619 -7.60474 26.3689 -7.36703 11.4658 TIMING: 6862000 CPU: 18048.2, 0.00261083/step Wall: 18048.2, 0.00261083/step, 2.27578 hours remaining, 212.039062 MB of memory in use. ENERGY: 6862000 650.3604 1844.0788 1869.8587 110.6924 -213042.8851 18291.0377 0.0000 0.0000 34211.6753 -156065.1818 296.1731 -190276.8572 -155967.4598 298.9080 -31.8258 3.2446 562462.8036 1.4693 1.3604 PRESSURE: 6863000 -302.647 -4.92431 165.609 -4.92378 23.8668 -42.7342 165.61 -42.7356 -194.69 GPRESSURE: 6863000 -223.061 -17.2774 137.955 -24.5284 24.2672 -45.1272 289.028 3.89509 -180.792 PRESSAVG: 6863000 -12.1665 33.2038 10.2034 33.2039 13.3934 -43.5662 10.2034 -43.5661 10.6395 GPRESSAVG: 6863000 -12.3493 33.2149 10.412 33.2478 13.2428 -43.466 9.8402 -43.7373 11.0122 TIMING: 6863000 CPU: 18050.8, 0.00260492/step Wall: 18050.8, 0.00260492/step, 2.2699 hours remaining, 212.039062 MB of memory in use. ENERGY: 6863000 642.5726 1865.0468 1830.6161 109.5281 -212713.2500 17993.0457 0.0000 0.0000 34395.2490 -155877.1915 297.7623 -190272.4405 -155784.6026 298.4228 -157.8233 -126.5284 563336.1930 3.9555 3.9686 PRESSURE: 6864000 -101.41 -129.714 56.183 -129.714 -21.6189 113.327 56.1836 113.327 -18.4274 GPRESSURE: 6864000 -107.978 -200.169 5.56255 -115.501 -2.50278 108.085 123.107 139.426 48.2451 PRESSAVG: 6864000 -29.3167 -2.20402 19.0135 -2.20401 19.636 -5.56654 19.0135 -5.56654 32.3965 GPRESSAVG: 6864000 -29.4409 -2.17554 18.7559 -1.9606 19.8683 -5.55714 19.4089 -5.4784 32.2141 TIMING: 6864000 CPU: 18053.5, 0.00261165/step Wall: 18053.5, 0.00261165/step, 2.27504 hours remaining, 212.039062 MB of memory in use. ENERGY: 6864000 613.6488 1837.3734 1826.9920 95.7763 -212827.6175 18173.7081 0.0000 0.0000 34462.7643 -155817.3547 298.3468 -190280.1189 -155730.3565 298.4347 -47.1520 -20.7453 564384.6087 7.5719 7.5472 LDB: ============= START OF LOAD BALANCING ============== 18057.6 LDB: ============== END OF LOAD BALANCING =============== 18057.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18057.6 LDB: ============= START OF LOAD BALANCING ============== 18057.9 LDB: Largest compute 5797 load 0.024864 is 20.6% of average load 0.120408 LDB: Average compute 0.001357 is 1.1% of average load 0.120408 LDB: TIME 18057.9 LOAD: AVG 0.120408 MAX 0.17146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 18057.9 LOAD: AVG 0.120408 MAX 0.17146 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 18057.9 LOAD: AVG 0.120408 MAX 0.17146 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 18057.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18057.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6865000 WRITING COORDINATES TO RESTART FILE AT STEP 6865000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6865000 -6.83717 62.5471 -42.4087 62.5464 -445.437 -14.6564 -42.4079 -14.6555 -232.401 GPRESSURE: 6865000 -55.379 84.1096 -72.3482 55.3158 -353.322 -23.107 -14.1656 -16.2878 -188.178 PRESSAVG: 6865000 -23.3429 10.6159 18.6307 10.6159 -22.5051 23.2355 18.6307 23.2355 29.5872 GPRESSAVG: 6865000 -23.1299 10.5043 19.0995 10.5255 -22.7812 23.3247 18.1543 23.2401 29.6957 TIMING: 6865000 CPU: 18056.1, 0.00267579/step Wall: 18056.1, 0.00267579/step, 2.33017 hours remaining, 210.246094 MB of memory in use. ENERGY: 6865000 622.7380 1883.9475 1844.0527 111.9471 -212958.9631 17772.3216 0.0000 0.0000 34443.0074 -156280.9487 298.1758 -190723.9561 -156183.0255 298.0076 -228.2249 -198.9600 561101.9449 -5.4203 -5.4051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6865000 WRITING VELOCITIES TO RESTART FILE AT STEP 6865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6866000 85.0491 -41.4506 46.0394 -41.4503 -87.1864 -144.692 46.039 -144.69 206.742 GPRESSURE: 6866000 136.012 -77.2725 67.2747 -34.1857 -38.1603 -150.754 5.79333 -119.217 204.674 PRESSAVG: 6866000 4.96043 8.50038 1.30016 8.50038 -7.75539 -24.4955 1.30016 -24.4955 -12.3168 GPRESSAVG: 6866000 5.02948 8.45407 1.26557 8.82734 -7.71789 -24.9255 1.26867 -24.3822 -12.3748 TIMING: 6866000 CPU: 18058.7, 0.00261171/step Wall: 18058.7, 0.00261171/step, 2.27364 hours remaining, 210.246094 MB of memory in use. ENERGY: 6866000 677.0074 1904.8698 1837.8195 104.9945 -213584.4595 18416.1073 0.0000 0.0000 34650.0772 -155993.5838 299.9684 -190643.6610 -155900.2817 298.5134 68.2015 100.8417 560564.4933 -5.0373 -5.0211 PRESSURE: 6867000 233.723 -36.375 -58.8256 -36.3745 278.141 -52.7098 -58.8261 -52.7105 -110.897 GPRESSURE: 6867000 271.612 31.425 -28.7065 -69.6214 282.387 -136.076 -33.9242 -95.5746 -52.1696 PRESSAVG: 6867000 11.6172 27.1359 1.513 27.1359 7.91869 -19.8092 1.51298 -19.8092 2.52773 GPRESSAVG: 6867000 11.5045 27.1422 1.56933 27.0264 7.91514 -19.6374 1.54299 -19.804 2.67973 TIMING: 6867000 CPU: 18061.3, 0.00260867/step Wall: 18061.3, 0.00260867/step, 2.27027 hours remaining, 210.246094 MB of memory in use. ENERGY: 6867000 630.2954 1882.0646 1833.6738 96.9309 -213061.5108 18400.9044 0.0000 0.0000 34596.8641 -155620.7776 299.5077 -190217.6417 -155532.4571 298.8238 133.6556 167.2763 563423.3805 7.3545 7.3665 PRESSURE: 6868000 80.321 67.9871 -3.51331 67.9867 -47.643 94.2631 -3.51259 94.2641 -110.172 GPRESSURE: 6868000 153.934 84.4615 10.7483 94.6349 -84.6384 125.16 39.5076 93.4865 -45.9615 PRESSAVG: 6868000 35.1745 -0.313654 2.4816 -0.313637 9.19782 -35.9858 2.48158 -35.9858 -62.6229 GPRESSAVG: 6868000 34.9597 -0.362856 1.81689 -0.456683 9.17752 -36.1748 2.45933 -36.0109 -62.5213 TIMING: 6868000 CPU: 18064, 0.00261021/step Wall: 18064, 0.00261021/step, 2.27088 hours remaining, 210.246094 MB of memory in use. ENERGY: 6868000 652.1544 1922.1831 1825.1676 109.6062 -212963.3057 18165.2805 0.0000 0.0000 34560.0634 -155728.8506 299.1891 -190288.9140 -155636.4218 298.9703 -25.8314 7.7779 563017.5541 -6.0835 -6.1280 LDB: ============= START OF LOAD BALANCING ============== 18068.1 LDB: ============== END OF LOAD BALANCING =============== 18068.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18068.1 LDB: ============= START OF LOAD BALANCING ============== 18068.4 LDB: Largest compute 5797 load 0.025471 is 21.1% of average load 0.120441 LDB: Average compute 0.001354 is 1.1% of average load 0.120441 LDB: TIME 18068.4 LOAD: AVG 0.120441 MAX 0.17262 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 18068.4 LOAD: AVG 0.120441 MAX 0.17262 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: TIME 18068.4 LOAD: AVG 0.120441 MAX 0.17262 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: ============== END OF LOAD BALANCING =============== 18068.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18068.4 PRESSURE: 6869000 176.33 -15.4406 38.9151 -15.4412 15.2903 41.2878 38.9148 41.2891 161.706 GPRESSURE: 6869000 191.306 -77.0307 120.483 30.0594 101.599 2.75235 -38.6882 24.5327 158.263 PRESSAVG: 6869000 5.513 -5.29735 22.3999 -5.29732 18.6024 -12.8155 22.3999 -12.8155 -13.7983 GPRESSAVG: 6869000 5.59552 -5.47078 22.6186 -5.00926 18.7256 -12.7024 22.2308 -13.1334 -14.0529 TIMING: 6869000 CPU: 18066.6, 0.00262835/step Wall: 18066.6, 0.00262835/step, 2.28593 hours remaining, 211.894531 MB of memory in use. ENERGY: 6869000 629.1880 1908.8643 1840.4747 104.7583 -213171.0261 18304.0041 0.0000 0.0000 34655.2759 -155728.4607 300.0134 -190383.7366 -155633.6847 299.8821 117.7754 150.3893 562401.7636 3.4390 3.4227 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6870000 WRITING COORDINATES TO RESTART FILE AT STEP 6870000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6870000 -23.8081 93.657 30.6054 93.6572 76.4976 -22.4374 30.6045 -22.4368 -165.69 GPRESSURE: 6870000 30.0086 62.1618 59.5829 147.851 48.7623 -72.2125 18.4835 28.0731 -103.697 PRESSAVG: 6870000 -23.9704 -6.6952 -2.70077 -6.69517 48.508 -7.47167 -2.70079 -7.47173 -4.18244 GPRESSAVG: 6870000 -23.7713 -6.63568 -2.92082 -6.82964 48.4763 -7.15441 -2.30087 -7.19507 -4.36182 TIMING: 6870000 CPU: 18069.2, 0.00265789/step Wall: 18069.2, 0.00265789/step, 2.31089 hours remaining, 211.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6870000 683.6754 1881.4355 1832.1621 103.2343 -213250.9714 18346.4280 0.0000 0.0000 34500.4093 -155903.6267 298.6727 -190404.0360 -155809.6468 298.7222 -37.6668 -8.3086 562381.1413 6.7851 6.7811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6870000 WRITING VELOCITIES TO RESTART FILE AT STEP 6870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6871000 83.0154 63.5508 -28.1221 63.5513 -12.1533 -25.9684 -28.1244 -25.9703 71.3502 GPRESSURE: 6871000 80.4959 -44.3432 25.5789 82.0631 81.8905 25.665 -54.4104 -40.9719 83.8608 PRESSAVG: 6871000 -24.9238 4.61127 14.5254 4.61127 17.6304 -13.4775 14.5254 -13.4775 22.466 GPRESSAVG: 6871000 -24.8084 4.42272 14.7799 4.28485 17.3793 -13.81 14.2215 -13.347 22.4134 TIMING: 6871000 CPU: 18071.9, 0.00262189/step Wall: 18071.9, 0.00262189/step, 2.27886 hours remaining, 211.894531 MB of memory in use. ENERGY: 6871000 629.5608 1886.5457 1836.6904 106.4758 -212779.8258 18189.8612 0.0000 0.0000 34348.3605 -155782.3314 297.3564 -190130.6919 -155694.0641 298.7361 47.4041 82.0824 561181.3012 5.0575 4.9948 PRESSURE: 6872000 -49.6377 -167.38 -10.4097 -167.379 19.8123 56.6347 -10.4112 56.6355 -167.634 GPRESSURE: 6872000 -73.3126 -113.139 -31.1359 -155.833 83.7589 -8.53759 43.8965 33.2316 -111.682 PRESSAVG: 6872000 17.334 16.7115 11.5269 16.7115 -12.6599 25.1932 11.5269 25.1932 -13.3592 GPRESSAVG: 6872000 17.1817 16.7854 11.3221 16.9584 -12.4093 25.25 11.8098 25.1856 -13.6087 TIMING: 6872000 CPU: 18074.5, 0.00260978/step Wall: 18074.5, 0.00260978/step, 2.26761 hours remaining, 211.894531 MB of memory in use. ENERGY: 6872000 632.8671 1888.8606 1862.6899 94.1103 -212685.4358 17944.3978 0.0000 0.0000 34529.9366 -155732.5736 298.9283 -190262.5102 -155642.6984 298.6782 -65.8197 -33.7453 560299.3904 -2.8951 -2.9455 LDB: ============= START OF LOAD BALANCING ============== 18078.6 LDB: ============== END OF LOAD BALANCING =============== 18078.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18078.6 LDB: ============= START OF LOAD BALANCING ============== 18078.9 LDB: Largest compute 5797 load 0.024884 is 20.7% of average load 0.120436 LDB: Average compute 0.001346 is 1.1% of average load 0.120436 LDB: TIME 18078.9 LOAD: AVG 0.120436 MAX 0.170389 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.129 MB LDB: TIME 18078.9 LOAD: AVG 0.120436 MAX 0.170389 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: TIME 18078.9 LOAD: AVG 0.120436 MAX 0.170389 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18078.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18078.9 PRESSURE: 6873000 138.083 -52.3148 6.70829 -52.3151 -180.724 -77.725 6.70872 -77.7246 -232.24 GPRESSURE: 6873000 190.366 -19.5855 -36.5865 -76.7459 -124.604 -105.439 89.1796 -60.503 -255.307 PRESSAVG: 6873000 10.4244 25.4185 -17.8395 25.4186 1.84249 2.03609 -17.8396 2.03613 -5.93377 GPRESSAVG: 6873000 10.5308 25.1358 -18.252 25.4056 1.52766 2.01106 -18.0522 2.24468 -5.96054 TIMING: 6873000 CPU: 18077.1, 0.00261394/step Wall: 18077.1, 0.00261394/step, 2.2705 hours remaining, 211.324219 MB of memory in use. ENERGY: 6873000 606.7153 1884.8361 1831.9896 105.8678 -212288.8655 17820.1667 0.0000 0.0000 34557.8089 -155481.4812 299.1696 -190039.2901 -155384.7397 299.3667 -91.6269 -63.1816 563639.6564 2.1111 2.0326 PRESSURE: 6874000 -24.8813 -173.239 24.3753 -173.24 49.8316 -139.809 24.3749 -139.809 112 GPRESSURE: 6874000 21.0198 -105.978 70.6743 -156.158 149.025 -119.071 -3.0873 -160.337 79.0614 PRESSAVG: 6874000 11.7776 35.8279 0.444719 35.8279 -3.28615 -23.5303 0.444741 -23.5303 -5.76703 GPRESSAVG: 6874000 11.3197 35.9792 0.60998 35.7059 -3.00526 -23.8588 0.56108 -22.8921 -5.83471 TIMING: 6874000 CPU: 18079.7, 0.00260855/step Wall: 18079.7, 0.00260855/step, 2.26509 hours remaining, 211.523438 MB of memory in use. ENERGY: 6874000 660.0024 1868.1040 1837.0708 106.0996 -213016.3365 18322.5424 0.0000 0.0000 34746.8405 -155475.6769 300.8061 -190222.5174 -155380.1498 300.3077 45.6499 83.0356 562859.8194 0.9081 0.8266 PRESSURE: 6875000 222.783 -34.9122 -142.941 -34.9122 145.724 -126.886 -142.939 -126.886 157.835 GPRESSURE: 6875000 242.478 -48.7251 -94.5492 -28.7676 141.366 -101.007 -201.308 -88.7737 245.585 PRESSAVG: 6875000 11.451 9.82998 -8.83434 9.82995 3.77662 0.149047 -8.83433 0.149096 -9.00845 GPRESSAVG: 6875000 11.9697 10.177 -8.76335 10.0313 3.21863 0.429579 -9.06827 -0.506657 -9.02712 TIMING: 6875000 CPU: 18082.3, 0.00261244/step Wall: 18082.3, 0.00261244/step, 2.26774 hours remaining, 211.523438 MB of memory in use. ENERGY: 6875000 627.7628 1869.9847 1822.7740 106.4113 -212865.1023 18432.7044 0.0000 0.0000 34517.7061 -155487.7589 298.8224 -190005.4650 -155390.6912 300.1139 175.4473 209.8095 562755.0048 2.0731 2.0537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6875000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6875000 WRITING COORDINATES TO RESTART FILE AT STEP 6875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6876000 -30.2821 111.427 18.5349 111.428 -152.652 -17.7735 18.5355 -17.7745 -67.2237 GPRESSURE: 6876000 -12.6798 208.628 -19.2506 46.1023 -123.313 -19.1869 73.3346 -16.7359 -18.2665 PRESSAVG: 6876000 -6.13993 -2.2543 -16.8817 -2.25427 -5.66294 0.934843 -16.8817 0.934844 9.24424 GPRESSAVG: 6876000 -6.47273 -2.14765 -16.8153 -2.44906 -5.32122 1.00985 -16.623 1.353 9.36457 TIMING: 6876000 CPU: 18084.9, 0.00262311/step Wall: 18084.9, 0.00262311/step, 2.27628 hours remaining, 211.523438 MB of memory in use. ENERGY: 6876000 643.9445 1895.5249 1851.7676 95.2791 -212555.3297 17883.3197 0.0000 0.0000 34638.3930 -155547.1008 299.8672 -190185.4938 -155444.0000 299.9490 -83.3858 -51.4198 561133.6061 -0.8529 -0.8098 LDB: ============= START OF LOAD BALANCING ============== 18089.1 LDB: ============== END OF LOAD BALANCING =============== 18089.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18089.1 LDB: ============= START OF LOAD BALANCING ============== 18089.3 LDB: Largest compute 5797 load 0.023250 is 19.3% of average load 0.120488 LDB: Average compute 0.001339 is 1.1% of average load 0.120488 LDB: TIME 18089.3 LOAD: AVG 0.120488 MAX 0.170875 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.836 MB LDB: TIME 18089.3 LOAD: AVG 0.120488 MAX 0.170875 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.094 MB LDB: TIME 18089.3 LOAD: AVG 0.120488 MAX 0.170875 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.094 MB LDB: ============== END OF LOAD BALANCING =============== 18089.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18089.4 PRESSURE: 6877000 -0.0225584 11.1231 -0.802193 11.1228 14.0782 36.167 -0.803692 36.1667 76.8374 GPRESSURE: 6877000 65.743 -20.4578 -10.7902 -70.7526 30.311 -31.9468 39.6991 -43.8601 88.5876 PRESSAVG: 6877000 32.1648 27.6435 -6.80197 27.6435 21.5258 20.909 -6.80196 20.9091 -38.3804 GPRESSAVG: 6877000 32.1277 27.3539 -7.00239 27.6522 21.3232 21.0096 -6.58465 20.4592 -38.0809 TIMING: 6877000 CPU: 18087.6, 0.00261848/step Wall: 18087.6, 0.00261848/step, 2.27153 hours remaining, 210.742188 MB of memory in use. ENERGY: 6877000 605.6039 1862.5095 1861.1435 114.1185 -212767.2217 18029.0816 0.0000 0.0000 34815.3564 -155479.4084 301.3992 -190294.7647 -155388.7873 300.4296 30.2977 61.5472 561122.6652 5.1034 5.1233 PRESSURE: 6878000 -261.9 43.6356 65.6225 43.6362 -95.0852 -21.0701 65.6217 -21.0695 -29.648 GPRESSURE: 6878000 -229.198 174.946 79.3026 -21.8904 -78.2678 -38.4463 108.062 -71.745 35.491 PRESSAVG: 6878000 -4.42643 -29.1489 -9.53345 -29.1489 11.7334 27.6963 -9.53344 27.6964 -7.71581 GPRESSAVG: 6878000 -4.35165 -28.9675 -9.40593 -29.3443 11.5643 27.5722 -10.0397 27.4906 -7.77618 TIMING: 6878000 CPU: 18090.2, 0.0026064/step Wall: 18090.2, 0.0026064/step, 2.26033 hours remaining, 210.742188 MB of memory in use. ENERGY: 6878000 689.4645 1862.1732 1825.6910 102.8009 -212822.1833 18038.5824 0.0000 0.0000 34625.3014 -155678.1700 299.7539 -190303.4714 -155591.4499 299.8406 -128.8778 -90.6584 562115.9463 -0.1363 -0.1879 PRESSURE: 6879000 -82.8333 -91.7902 -74.8544 -91.7906 -211.37 -129.78 -74.855 -129.781 10.4139 GPRESSURE: 6879000 -12.6819 -29.3292 -87.3183 -41.5081 -221.334 -152.042 -69.1677 -170.992 35.7554 PRESSAVG: 6879000 -21.9598 -11.5563 -21.9195 -11.5562 26.5241 2.59773 -21.9195 2.59775 -8.37835 GPRESSAVG: 6879000 -21.9062 -11.983 -22.31 -10.9406 26.5951 2.03368 -21.8552 3.14274 -8.57165 TIMING: 6879000 CPU: 18092.8, 0.00260301/step Wall: 18092.8, 0.00260301/step, 2.25666 hours remaining, 210.742188 MB of memory in use. ENERGY: 6879000 639.8159 1875.6698 1824.3808 94.8451 -212708.8764 18011.0408 0.0000 0.0000 34506.8440 -155756.2800 298.7284 -190263.1240 -155663.7031 299.2214 -94.5964 -66.0868 562577.6655 -1.2714 -1.2943 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6880000 WRITING COORDINATES TO RESTART FILE AT STEP 6880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6880000 -268.959 19.9506 6.78244 19.9499 -101.113 -102.793 6.78237 -102.794 -164.96 GPRESSURE: 6880000 -190.18 21.8592 91.7497 -24.3776 -126.094 -7.6975 -63.0186 -150.112 -128.211 PRESSAVG: 6880000 19.5632 -0.862057 -2.72473 -0.862034 5.9762 27.5894 -2.72474 27.5894 -14.2315 GPRESSAVG: 6880000 19.6218 -0.91537 -1.92328 -1.1968 5.95473 27.8031 -3.3318 27.2915 -14.3394 TIMING: 6880000 CPU: 18095.4, 0.00266342/step Wall: 18095.4, 0.00266342/step, 2.3083 hours remaining, 210.742188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6880000 635.5981 1873.1116 1806.9882 99.9390 -212784.3858 17730.9593 0.0000 0.0000 34335.0406 -156302.7490 297.2411 -190637.7896 -156210.5387 298.5993 -178.3440 -148.1617 561790.7830 3.7693 3.7457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6880000 LDB: ============= START OF LOAD BALANCING ============== 18099.6 LDB: ============== END OF LOAD BALANCING =============== 18099.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18099.6 LDB: ============= START OF LOAD BALANCING ============== 18099.8 LDB: Largest compute 5797 load 0.023421 is 19.4% of average load 0.120479 LDB: Average compute 0.001337 is 1.1% of average load 0.120479 LDB: TIME 18099.8 LOAD: AVG 0.120479 MAX 0.171383 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 18099.8 LOAD: AVG 0.120479 MAX 0.171383 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 18099.8 LOAD: AVG 0.120479 MAX 0.171383 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18099.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18099.8 PRESSURE: 6881000 -50.0698 119.548 -56.0876 119.548 16.7459 142.829 -56.0882 142.831 1.0326 GPRESSURE: 6881000 7.10174 210.267 -18.8609 33.5963 47.4529 108.71 20.6144 55.1179 13.7919 PRESSAVG: 6881000 39.0016 30.4932 -6.87154 30.4932 -14.3983 14.5054 -6.87157 14.5054 -20.098 GPRESSAVG: 6881000 38.9984 30.5062 -7.49294 30.1651 -14.1281 14.4858 -6.10304 14.3736 -20.3272 TIMING: 6881000 CPU: 18098, 0.00261913/step Wall: 18098, 0.00261913/step, 2.26918 hours remaining, 211.527344 MB of memory in use. ENERGY: 6881000 634.8212 1902.3374 1825.1655 93.0994 -213542.2730 18365.4001 0.0000 0.0000 34440.0754 -156281.3740 298.1504 -190721.4494 -156187.2800 297.6791 -10.7638 22.7822 560564.3736 1.5017 1.5144 PRESSURE: 6882000 28.0138 -39.1425 -40.8446 -39.1427 -130.1 -29.8849 -40.8443 -29.886 224.035 GPRESSURE: 6882000 72.9473 -64.4241 -90.4367 -43.5588 -77.8909 -38.6702 -79.289 -31.8363 223.98 PRESSAVG: 6882000 5.42668 -10.0914 -0.347108 -10.0914 -31.4334 3.27115 -0.347122 3.27115 38.6966 GPRESSAVG: 6882000 5.32403 -10.1531 -0.381114 -9.837 -31.4387 3.12339 -0.210209 3.06822 38.911 TIMING: 6882000 CPU: 18100.7, 0.00260474/step Wall: 18100.7, 0.00260474/step, 2.256 hours remaining, 211.527344 MB of memory in use. ENERGY: 6882000 657.2685 1883.1439 1822.7338 108.9651 -213039.0840 18148.7946 0.0000 0.0000 34463.4816 -155954.6965 298.3530 -190418.1781 -155865.7545 298.2974 40.6496 73.0122 560981.0669 4.2300 4.2654 PRESSURE: 6883000 92.0019 -10.7955 185.191 -10.7956 80.5466 94.3588 185.19 94.3572 44.4525 GPRESSURE: 6883000 136.48 -53.9107 225.816 13.6285 55.9482 111.648 183.84 154.806 125.68 PRESSAVG: 6883000 30.0294 -25.0832 -0.737702 -25.0832 5.5704 9.51236 -0.737663 9.51236 -2.11906 GPRESSAVG: 6883000 30.284 -25.2817 -0.783031 -24.8934 5.60234 9.75426 -0.921931 9.87775 -2.20138 TIMING: 6883000 CPU: 18103.3, 0.00260279/step Wall: 18103.3, 0.00260279/step, 2.25358 hours remaining, 211.527344 MB of memory in use. ENERGY: 6883000 633.3965 1837.6463 1846.4804 100.3607 -213332.0154 18395.8648 0.0000 0.0000 34620.2075 -155898.0590 299.7098 -190518.2665 -155797.4564 298.5447 72.3337 106.0360 562199.1596 11.1603 11.2283 PRESSURE: 6884000 23.871 -103.907 -95.2723 -103.906 215.132 -3.89493 -95.2726 -3.89591 -37.2615 GPRESSURE: 6884000 69.5486 -103.341 -145.152 -29.5095 259.241 -28.5467 -42.8456 -11.6818 -41.2242 PRESSAVG: 6884000 20.4506 10.128 -17.6829 10.128 -17.3541 20.8356 -17.6829 20.8356 8.63447 GPRESSAVG: 6884000 20.4124 10.4489 -17.6906 10.0678 -17.4468 20.7355 -17.2258 20.7356 8.74136 TIMING: 6884000 CPU: 18105.9, 0.00259966/step Wall: 18105.9, 0.00259966/step, 2.25015 hours remaining, 211.527344 MB of memory in use. ENERGY: 6884000 658.9992 1959.1877 1846.6791 105.9040 -212711.8300 18130.3986 0.0000 0.0000 34467.1568 -155543.5046 298.3848 -190010.6614 -155453.4143 299.1096 67.2471 95.8550 562534.1385 3.9103 3.9023 LDB: ============= START OF LOAD BALANCING ============== 18110 LDB: ============== END OF LOAD BALANCING =============== 18110 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18110 LDB: ============= START OF LOAD BALANCING ============== 18110.3 LDB: Largest compute 5797 load 0.023687 is 19.7% of average load 0.120437 LDB: Average compute 0.001340 is 1.1% of average load 0.120437 LDB: TIME 18110.3 LOAD: AVG 0.120437 MAX 0.174323 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 18110.3 LOAD: AVG 0.120437 MAX 0.174323 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: TIME 18110.3 LOAD: AVG 0.120437 MAX 0.174323 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: ============== END OF LOAD BALANCING =============== 18110.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18110.3 PRESSURE: 6885000 -258.896 68.2568 304.348 68.2554 168.919 64.8091 304.348 64.8077 -200.425 GPRESSURE: 6885000 -219.823 -9.98808 285.465 122.531 121.52 28.9241 284.116 57.3265 -90.2312 PRESSAVG: 6885000 -1.58278 -0.433033 -5.71818 -0.433084 24.0672 -14.9078 -5.7182 -14.9077 -15.7769 GPRESSAVG: 6885000 -1.58578 -0.399186 -5.66845 -0.732342 24.0352 -15.0644 -6.22215 -14.7418 -15.6918 TIMING: 6885000 CPU: 18108.5, 0.00262098/step Wall: 18108.5, 0.00262098/step, 2.26787 hours remaining, 213.636719 MB of memory in use. ENERGY: 6885000 665.2552 1899.6436 1836.5970 101.8271 -212926.9503 18011.9261 0.0000 0.0000 34626.1261 -155785.5752 299.7610 -190411.7013 -155685.8459 299.5270 -96.8006 -62.8447 563572.0408 2.2358 2.2525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6885000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6885000 WRITING COORDINATES TO RESTART FILE AT STEP 6885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6886000 184.464 -56.3281 -110.289 -56.3276 -103.424 25.2233 -110.289 25.2244 -43.3183 GPRESSURE: 6886000 234.532 -18.6795 -91.3553 -185.159 -82.4087 100.596 -122.908 41.544 -22.4339 PRESSAVG: 6886000 22.0258 9.61646 12.2341 9.61651 -11.0702 -37.4262 12.2341 -37.4262 -12.1023 GPRESSAVG: 6886000 21.9656 9.39163 12.4411 9.57705 -10.9428 -37.117 11.9295 -37.5579 -12.2257 TIMING: 6886000 CPU: 18111.1, 0.00263714/step Wall: 18111.1, 0.00263714/step, 2.28112 hours remaining, 213.707031 MB of memory in use. ENERGY: 6886000 718.9445 1872.8720 1842.8601 100.7641 -212830.3671 18159.6044 0.0000 0.0000 34533.6713 -155601.6508 298.9606 -190135.3220 -155500.9383 299.6639 12.5740 43.2299 561563.5223 -0.3822 -0.4010 PRESSURE: 6887000 -85.9094 -100.216 62.0569 -100.218 -229.102 -9.03148 62.0568 -9.03103 -75.481 GPRESSURE: 6887000 -48.9857 -109.921 -2.34633 -100.077 -239.307 -83.595 44.7171 53.3325 -0.834648 PRESSAVG: 6887000 19.243 1.88092 20.5081 1.88091 -3.25062 14.6625 20.5081 14.6625 -19.4485 GPRESSAVG: 6887000 19.4384 2.73892 20.2536 1.2816 -3.31653 14.5096 20.4127 14.7327 -19.322 TIMING: 6887000 CPU: 18113.7, 0.002602/step Wall: 18113.7, 0.002602/step, 2.25001 hours remaining, 213.707031 MB of memory in use. ENERGY: 6887000 624.9315 1853.6658 1831.4625 114.3838 -212540.2146 17964.4070 0.0000 0.0000 34470.7032 -155680.6608 298.4155 -190151.3640 -155583.7720 299.8039 -130.1641 -96.3757 562745.7921 -1.1520 -1.0667 PRESSURE: 6888000 140.067 78.9388 -36.3743 78.9377 9.08186 64.59 -36.3738 64.5909 69.9023 GPRESSURE: 6888000 168.496 48.3557 -25.4587 34.5138 62.2476 58.0826 93.3261 70.9753 75.1685 PRESSAVG: 6888000 29.0878 -1.24094 9.91654 -1.24095 -15.4809 -4.17152 9.91657 -4.17154 2.19952 GPRESSAVG: 6888000 28.9434 -1.65926 10.1773 -0.963652 -15.5961 -4.36467 10.3995 -3.70538 2.45282 TIMING: 6888000 CPU: 18116.3, 0.0026064/step Wall: 18116.3, 0.0026064/step, 2.25309 hours remaining, 213.707031 MB of memory in use. ENERGY: 6888000 637.9404 1813.6283 1824.3570 111.1265 -212821.1022 18294.6773 0.0000 0.0000 34731.9844 -155407.3884 300.6775 -190139.3728 -155311.0452 299.8701 73.0172 101.9707 561577.0850 5.2688 5.2667 LDB: ============= START OF LOAD BALANCING ============== 18120.5 LDB: ============== END OF LOAD BALANCING =============== 18120.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18120.5 LDB: ============= START OF LOAD BALANCING ============== 18120.7 LDB: Largest compute 5797 load 0.024363 is 20.2% of average load 0.120390 LDB: Average compute 0.001346 is 1.1% of average load 0.120390 LDB: TIME 18120.7 LOAD: AVG 0.12039 MAX 0.169845 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 18120.7 LOAD: AVG 0.12039 MAX 0.169845 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 18120.7 LOAD: AVG 0.12039 MAX 0.169845 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 18120.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18120.7 PRESSURE: 6889000 -251.663 -191.761 34.8476 -191.761 -280.196 -17.6624 34.8475 -17.6619 -109.663 GPRESSURE: 6889000 -219.338 -210.56 14.2895 -201.65 -267.953 -24.9867 68.9137 19.2963 -51.8733 PRESSAVG: 6889000 -2.47514 -12.635 5.65152 -12.635 25.5748 1.05854 5.65154 1.05849 -33.719 GPRESSAVG: 6889000 -2.421 -12.5044 5.17923 -12.3606 25.8125 0.972341 5.73836 0.673769 -34.0386 TIMING: 6889000 CPU: 18118.9, 0.0026227/step Wall: 18118.9, 0.0026227/step, 2.26645 hours remaining, 211.324219 MB of memory in use. ENERGY: 6889000 635.7923 1877.4660 1846.5639 120.6708 -212222.1796 17798.6402 0.0000 0.0000 34486.6170 -155456.4293 298.5533 -189943.0463 -155358.8047 300.1463 -213.8404 -179.7216 563782.3233 -3.5398 -3.5490 PRESSURE: 6890000 125.6 105.678 71.0305 105.679 51.7696 -136.586 71.0296 -136.586 -143.754 GPRESSURE: 6890000 169.002 86.3204 101.366 118.068 50.2449 -152.326 56.0593 -131.001 -82.394 PRESSAVG: 6890000 -16.5433 -22.6663 0.175571 -22.6663 16.7061 -6.73511 0.175611 -6.73513 12.0024 GPRESSAVG: 6890000 -16.4197 -22.6993 0.122542 -23.0132 16.6063 -6.26123 0.1525 -6.80617 11.8916 TIMING: 6890000 CPU: 18121.5, 0.00260648/step Wall: 18121.5, 0.00260648/step, 2.25171 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6890000 615.2079 1891.6264 1832.6303 107.8227 -212818.8101 18215.7918 0.0000 0.0000 34645.4935 -155510.2373 299.9287 -190155.7308 -155417.3507 299.8005 11.2054 45.6175 562224.8251 4.0551 4.0260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6890000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6890000 WRITING COORDINATES TO RESTART FILE AT STEP 6890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6891000 -3.1677 -31.2589 132.354 -31.2585 -148.599 -25.009 132.354 -25.0093 -61.518 GPRESSURE: 6891000 12.5403 52.3456 64.1626 -100.97 -94.6499 -64.132 168.9 -49.8323 -38.5355 PRESSAVG: 6891000 12.9074 32.0093 0.0761197 32.0094 33.8208 -1.79618 0.0760678 -1.79621 -27.3234 GPRESSAVG: 6891000 12.5195 32.3485 0.0283578 31.8684 33.7388 -1.74711 -0.413308 -1.80974 -26.9382 TIMING: 6891000 CPU: 18124.2, 0.00262343/step Wall: 18124.2, 0.00262343/step, 2.26562 hours remaining, 211.527344 MB of memory in use. ENERGY: 6891000 648.7911 1813.0750 1850.6711 104.9417 -212471.6581 17951.7201 0.0000 0.0000 34573.7249 -155528.7341 299.3074 -190102.4591 -155433.5935 299.3774 -71.0950 -40.2150 562086.3023 6.4683 6.4400 PRESSURE: 6892000 84.9295 -20.4864 90.6772 -20.4857 354.579 -8.71615 90.6778 -8.71655 134.061 GPRESSURE: 6892000 163.76 -114.664 92.5985 -49.9927 309.553 -105.826 49.3863 38.5897 199.302 PRESSAVG: 6892000 5.26236 -16.1371 20.417 -16.137 20.2724 -13.2407 20.417 -13.2407 -23.2874 GPRESSAVG: 6892000 5.47369 -16.5615 20.1843 -16.3512 20.2352 -13.903 20.8563 -12.841 -23.6862 TIMING: 6892000 CPU: 18126.8, 0.00260627/step Wall: 18126.8, 0.00260627/step, 2.25008 hours remaining, 211.527344 MB of memory in use. ENERGY: 6892000 625.9314 1911.3473 1830.1122 120.4185 -212976.4393 18362.4266 0.0000 0.0000 34702.2062 -155423.9970 300.4197 -190126.2033 -155337.3441 299.6401 191.1899 224.2048 561186.4794 0.7491 0.6742 LDB: ============= START OF LOAD BALANCING ============== 18130.9 LDB: ============== END OF LOAD BALANCING =============== 18130.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18130.9 LDB: ============= START OF LOAD BALANCING ============== 18131.2 LDB: Largest compute 5797 load 0.024731 is 20.5% of average load 0.120366 LDB: Average compute 0.001348 is 1.1% of average load 0.120366 LDB: TIME 18131.2 LOAD: AVG 0.120366 MAX 0.16947 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.512 MB LDB: TIME 18131.2 LOAD: AVG 0.120366 MAX 0.16947 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.566 MB LDB: TIME 18131.2 LOAD: AVG 0.120366 MAX 0.16947 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18131.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18131.2 PRESSURE: 6893000 8.8869 31.8048 -117.64 31.8055 -113.685 -24.9491 -117.639 -24.9484 -163.073 GPRESSURE: 6893000 78.2086 78.6011 -158.172 53.2195 -79.0625 -22.7001 -118.743 -9.80226 -170.139 PRESSAVG: 6893000 1.00997 -30.2187 18.2819 -30.2187 -12.4451 -32.1964 18.2819 -32.1964 6.45153 GPRESSAVG: 6893000 0.949969 -30.2737 18.658 -29.6718 -12.2798 -31.646 17.8922 -32.3398 6.76244 TIMING: 6893000 CPU: 18129.4, 0.00262248/step Wall: 18129.4, 0.00262248/step, 2.26334 hours remaining, 210.230469 MB of memory in use. ENERGY: 6893000 626.4906 1819.9794 1847.2033 101.0443 -212376.4259 17819.3977 0.0000 0.0000 34617.6050 -155544.7056 299.6873 -190162.3105 -155441.5564 299.8428 -89.2904 -56.9977 562700.7342 -1.6612 -1.5225 PRESSURE: 6894000 -378.467 -4.32781 -147.227 -4.32839 -195.386 -110.429 -147.226 -110.43 -281.416 GPRESSURE: 6894000 -323.574 42.1091 -135.065 -10.0814 -179.593 -57.8915 -131.707 -120.167 -256.149 PRESSAVG: 6894000 -1.23987 4.237 -14.3991 4.23694 -17.9293 27.4707 -14.3992 27.4706 11.0129 GPRESSAVG: 6894000 -0.978822 4.36158 -14.444 3.76751 -17.7605 27.3022 -14.4681 27.8678 10.7436 TIMING: 6894000 CPU: 18132, 0.00261462/step Wall: 18132, 0.00261462/step, 2.25583 hours remaining, 210.230469 MB of memory in use. ENERGY: 6894000 668.3604 1859.0084 1819.2509 103.4169 -212780.0005 17886.0533 0.0000 0.0000 34555.9824 -155887.9282 299.1538 -190443.9106 -155799.9967 298.9578 -285.0899 -253.1055 562645.8534 -2.7188 -2.6653 PRESSURE: 6895000 -354.918 181.965 -23.5587 181.965 88.7091 -12.3922 -23.5583 -12.3931 -58.6247 GPRESSURE: 6895000 -300.67 96.2858 -67.1005 184.691 89.2783 -12.8837 56.7296 -32.3056 -18.2966 PRESSAVG: 6895000 6.4728 -3.99793 -19.7071 -3.99794 -4.3768 -20.4503 -19.7071 -20.4503 -10.0173 GPRESSAVG: 6895000 6.09375 -3.78033 -19.9453 -3.80758 -4.37674 -19.9702 -19.6872 -20.9456 -9.64716 TIMING: 6895000 CPU: 18134.6, 0.00261258/step Wall: 18134.6, 0.00261258/step, 2.25335 hours remaining, 210.230469 MB of memory in use. ENERGY: 6895000 649.8619 1868.2157 1871.1828 111.8024 -212605.9268 17814.5711 0.0000 0.0000 34494.2900 -155796.0029 298.6197 -190290.2928 -155704.4618 298.6035 -108.2777 -76.5626 562973.5817 -2.6404 -2.6434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6895000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6895000 WRITING COORDINATES TO RESTART FILE AT STEP 6895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6896000 323.806 -161.271 -130.605 -161.27 105.121 19.0384 -130.606 19.0388 73.5198 GPRESSURE: 6896000 313.235 -184.933 -156.859 -131.646 179.501 16.8936 -115.91 -1.59549 123.95 PRESSAVG: 6896000 12.2307 -17.1293 -12.8019 -17.1293 -23.5473 15.0272 -12.8019 15.0271 12.5637 GPRESSAVG: 6896000 12.1716 -17.2832 -12.1195 -16.9184 -23.3916 14.7197 -12.8721 15.2164 12.7777 TIMING: 6896000 CPU: 18137.3, 0.00270157/step Wall: 18137.3, 0.00270157/step, 2.32936 hours remaining, 210.230469 MB of memory in use. ENERGY: 6896000 649.1251 1952.1217 1800.4434 110.5093 -213048.1883 18210.7733 0.0000 0.0000 34576.1133 -155749.1022 299.3281 -190325.2155 -155657.3361 298.9269 167.4824 205.5620 559512.8576 0.4157 0.5192 LDB: ============= START OF LOAD BALANCING ============== 18141.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18141.5 LDB: =============== DONE WITH MIGRATION ================ 18141.5 LDB: ============= START OF LOAD BALANCING ============== 18141.7 LDB: Largest compute 5797 load 0.024116 is 20.0% of average load 0.120390 LDB: Average compute 0.001356 is 1.1% of average load 0.120390 LDB: TIME 18141.7 LOAD: AVG 0.12039 MAX 0.170701 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.535 MB LDB: TIME 18141.7 LOAD: AVG 0.12039 MAX 0.170701 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.539 MB LDB: TIME 18141.7 LOAD: AVG 0.12039 MAX 0.170701 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.539 MB LDB: ============== END OF LOAD BALANCING =============== 18141.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18141.8 PRESSURE: 6897000 255.83 -119.931 42.3494 -119.931 44.4065 -251.1 42.3493 -251.099 -123.895 GPRESSURE: 6897000 259.814 -134.414 90.7552 -28.0043 102.171 -174.251 -4.40392 -317.769 -102.404 PRESSAVG: 6897000 -11.8885 16.8991 31.7192 16.899 16.8859 6.85459 31.7191 6.85462 2.81877 GPRESSAVG: 6897000 -11.8121 17.1288 31.0893 16.9738 17.0738 6.81306 31.5227 6.61244 2.4713 TIMING: 6897000 CPU: 18140, 0.00262659/step Wall: 18140, 0.00262659/step, 2.26398 hours remaining, 211.503906 MB of memory in use. ENERGY: 6897000 612.3057 1897.9408 1857.6230 110.6908 -213252.6127 18098.2170 0.0000 0.0000 34685.2854 -155990.5500 300.2732 -190675.8354 -155889.1295 299.2190 58.7806 86.5270 560509.2348 2.6054 2.5777 PRESSURE: 6898000 94.9949 -147.206 51.8986 -147.206 49.9322 -120.787 51.8982 -120.787 -114.479 GPRESSURE: 6898000 178.677 -225.646 23.2867 -69.4406 82.4239 -161.133 83.9072 -129.226 -127.844 PRESSAVG: 6898000 -26.2888 4.76754 -10.2956 4.76753 34.9314 -23.5806 -10.2956 -23.5806 -1.75228 GPRESSAVG: 6898000 -26.2556 4.6095 -10.1471 4.60567 34.7251 -24.0291 -10.011 -22.9421 -1.62696 TIMING: 6898000 CPU: 18142.6, 0.00261217/step Wall: 18142.6, 0.00261217/step, 2.25082 hours remaining, 211.503906 MB of memory in use. ENERGY: 6898000 617.8321 1886.5292 1829.8636 113.8490 -213176.5012 18148.7539 0.0000 0.0000 34651.9374 -155927.7359 299.9845 -190579.6733 -155827.6578 298.9610 10.1493 44.4192 560611.6816 2.2968 2.2808 PRESSURE: 6899000 142.39 46.8235 202.911 46.8236 170.92 68.8743 202.911 68.8744 -38.156 GPRESSURE: 6899000 173.525 -12.7996 200.225 115.02 192.447 53.5135 194.337 126.79 17.9009 PRESSAVG: 6899000 29.886 -19.1433 0.329755 -19.1433 6.5211 16.7307 0.329781 16.7307 -19.2372 GPRESSAVG: 6899000 29.8135 -19.315 0.465996 -19.3516 6.55355 17.0075 0.3279 17.0538 -19.3965 TIMING: 6899000 CPU: 18145.2, 0.00260399/step Wall: 18145.2, 0.00260399/step, 2.24305 hours remaining, 211.503906 MB of memory in use. ENERGY: 6899000 647.2090 1908.1288 1850.5750 115.2198 -213452.4153 18407.6656 0.0000 0.0000 34523.7311 -155999.8860 298.8746 -190523.6171 -155907.4722 298.4940 91.7179 127.9574 561082.7061 5.7233 5.6568 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6900000 WRITING COORDINATES TO RESTART FILE AT STEP 6900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6900000 297.933 -129.639 94.2951 -129.638 368.049 18.9014 94.2957 18.9014 147.356 GPRESSURE: 6900000 331.458 -149.152 109.235 -105.98 365.054 -1.56257 77.3428 -16.2402 202.595 PRESSAVG: 6900000 25.4527 0.619452 -43.1349 0.619439 2.04572 -2.02049 -43.1349 -2.02048 -22.9044 GPRESSAVG: 6900000 25.4501 0.686026 -42.8676 0.438264 1.94948 -2.0542 -43.0379 -2.68415 -22.8785 TIMING: 6900000 CPU: 18147.9, 0.00269773/step Wall: 18147.9, 0.00269773/step, 2.32305 hours remaining, 211.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6900000 634.1674 1863.1039 1840.5097 102.8376 -213520.4729 18552.1032 0.0000 0.0000 34458.1428 -156069.6084 298.3068 -190527.7512 -155973.1181 299.0515 271.1123 299.7024 562986.6222 1.5313 1.5070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900000 WRITING VELOCITIES TO RESTART FILE AT STEP 6900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18152 LDB: ============== END OF LOAD BALANCING =============== 18152 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18152 LDB: ============= START OF LOAD BALANCING ============== 18152.3 LDB: Largest compute 5798 load 0.025345 is 21.0% of average load 0.120506 LDB: Average compute 0.001353 is 1.1% of average load 0.120506 LDB: TIME 18152.3 LOAD: AVG 0.120506 MAX 0.169593 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.422 MB LDB: TIME 18152.3 LOAD: AVG 0.120506 MAX 0.169593 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.625 MB LDB: TIME 18152.3 LOAD: AVG 0.120506 MAX 0.169593 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18152.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18152.3 PRESSURE: 6901000 -21.1189 -8.17693 -29.6636 -8.17749 -189.715 -204.78 -29.6636 -204.781 -443.764 GPRESSURE: 6901000 -8.9339 -28.2749 -54.4531 22.1668 -159.979 -199.967 -60.4722 -116.156 -381.875 PRESSAVG: 6901000 20.6003 11.6208 -42.6223 11.6208 -7.32769 27.2703 -42.6223 27.2703 -18.1766 GPRESSAVG: 6901000 20.7017 11.8529 -42.8713 11.7328 -7.4317 26.8998 -42.936 27.5976 -18.36 TIMING: 6901000 CPU: 18150.5, 0.00262539/step Wall: 18150.5, 0.00262539/step, 2.26002 hours remaining, 211.187500 MB of memory in use. ENERGY: 6901000 684.9662 1847.6077 1815.7416 104.2307 -212739.2244 17880.6901 0.0000 0.0000 34596.1892 -155809.7989 299.5019 -190405.9881 -155719.3173 298.2893 -218.1995 -183.5962 561325.8723 -1.6347 -1.6967 PRESSURE: 6902000 26.9988 -72.3079 56.9009 -72.3077 -36.1388 -42.4505 56.9014 -42.4521 32.0097 GPRESSURE: 6902000 56.5677 -105.039 -5.61776 -91.0205 -30.9823 -18.6688 22.5757 31.3015 94.1485 PRESSAVG: 6902000 -17.1041 2.39125 20.7329 2.39125 -11.1524 -13.878 20.7329 -13.878 14.7855 GPRESSAVG: 6902000 -17.0018 2.36411 21.2173 2.22436 -11.1581 -13.9997 20.752 -13.6767 14.6828 TIMING: 6902000 CPU: 18153.1, 0.00260419/step Wall: 18153.1, 0.00260419/step, 2.24105 hours remaining, 211.257812 MB of memory in use. ENERGY: 6902000 639.7321 1918.0546 1815.6477 105.6965 -213155.1537 18223.7226 0.0000 0.0000 34630.9201 -155821.3799 299.8025 -190452.3000 -155722.0675 298.5340 7.6232 39.9113 562066.4790 -4.4903 -4.4924 PRESSURE: 6903000 -251.592 75.987 107.011 75.9867 -6.97161 129.641 107.01 129.641 -172.763 GPRESSURE: 6903000 -217.267 92.1219 -16.0901 55.3757 -0.531097 206.697 164.293 37.5189 -123.155 PRESSAVG: 6903000 -14.4963 -43.3038 11.6824 -43.3038 17.8082 -6.59533 11.6824 -6.59534 -26.1488 GPRESSAVG: 6903000 -14.7906 -43.3684 11.2228 -43.3681 17.7758 -6.37756 11.673 -6.85446 -25.908 TIMING: 6903000 CPU: 18155.7, 0.00260813/step Wall: 18155.7, 0.00260813/step, 2.24372 hours remaining, 211.257812 MB of memory in use. ENERGY: 6903000 647.3105 1862.6572 1815.6325 113.4900 -213062.7028 18234.9570 0.0000 0.0000 34734.5698 -155654.0858 300.6998 -190388.6556 -155557.5958 299.2278 -143.7754 -113.6509 564435.3985 -7.6123 -7.6409 PRESSURE: 6904000 -112.918 24.9494 -0.556866 24.9491 119.048 42.6632 -0.556125 42.6645 -19.5423 GPRESSURE: 6904000 -109.522 -3.20749 36.9086 43.5445 150.642 55.3623 -6.34996 62.9411 38.606 PRESSAVG: 6904000 28.8328 21.8052 13.2751 21.8052 9.61258 -24.861 13.275 -24.861 -22.5217 GPRESSAVG: 6904000 29.1593 21.8317 13.4298 22.0495 9.31027 -25.2875 13.7735 -24.7177 -22.4274 TIMING: 6904000 CPU: 18158.3, 0.00260596/step Wall: 18158.3, 0.00260596/step, 2.24112 hours remaining, 211.257812 MB of memory in use. ENERGY: 6904000 605.9248 1842.6244 1836.2559 97.5525 -212600.6012 18164.2356 0.0000 0.0000 34497.5103 -155556.4977 298.6476 -190054.0080 -155459.8104 299.0438 -4.4708 26.5751 562638.6079 5.3079 5.3474 LDB: ============= START OF LOAD BALANCING ============== 18162.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18162.5 LDB: =============== DONE WITH MIGRATION ================ 18162.5 LDB: ============= START OF LOAD BALANCING ============== 18162.7 LDB: Largest compute 5798 load 0.024631 is 20.4% of average load 0.120453 LDB: Average compute 0.001355 is 1.1% of average load 0.120453 LDB: TIME 18162.7 LOAD: AVG 0.120453 MAX 0.16988 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.988 MB LDB: TIME 18162.7 LOAD: AVG 0.120453 MAX 0.16988 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 18162.7 LOAD: AVG 0.120453 MAX 0.16988 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18162.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18162.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6905000 WRITING COORDINATES TO RESTART FILE AT STEP 6905000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6905000 17.3265 -5.86797 55.2925 -5.86708 54.5981 -39.4343 55.2918 -39.434 79.9532 GPRESSURE: 6905000 54.9395 24.9317 69.0205 -115.91 74.247 -88.643 -11.5898 -3.81088 110.422 PRESSAVG: 6905000 -42.6918 8.92258 -8.91299 8.9226 20.863 -18.6202 -8.91298 -18.6202 9.70112 GPRESSAVG: 6905000 -42.8089 8.97169 -8.79176 8.79363 20.9047 -17.9032 -9.58678 -18.6662 9.65567 TIMING: 6905000 CPU: 18161, 0.00265148/step Wall: 18161, 0.00265148/step, 2.27954 hours remaining, 211.445312 MB of memory in use. ENERGY: 6905000 658.0914 1849.7217 1835.9304 109.2113 -212826.5243 18075.2396 0.0000 0.0000 34603.5574 -155694.7725 299.5657 -190298.3299 -155599.5576 299.7263 50.6259 79.8695 562710.8766 -4.0426 -4.0828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6905000 WRITING VELOCITIES TO RESTART FILE AT STEP 6905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6906000 -48.8315 -68.4357 153.089 -68.4375 -80.809 -190.37 153.09 -190.371 -347.677 GPRESSURE: 6906000 -25.0843 10.6802 151.417 -120.504 -57.5004 -155.218 137.211 -188.933 -292.721 PRESSAVG: 6906000 -23.0633 8.22134 16.99 8.22135 21.5148 12.8764 16.99 12.8763 -11.9655 GPRESSAVG: 6906000 -22.987 7.98848 16.7644 8.69087 21.7256 12.4383 17.107 13.093 -12.3987 TIMING: 6906000 CPU: 18163.6, 0.00262458/step Wall: 18163.6, 0.00262458/step, 2.25568 hours remaining, 211.445312 MB of memory in use. ENERGY: 6906000 624.0233 1932.5270 1815.6529 101.5872 -212547.0641 18038.9601 0.0000 0.0000 34558.0847 -155476.2288 299.1720 -190034.3135 -155378.7830 299.2384 -159.1057 -125.1021 564834.2224 -4.5047 -4.5534 PRESSURE: 6907000 -183.213 -84.768 -24.4949 -84.7681 -148.236 159.739 -24.4952 159.739 -146.025 GPRESSURE: 6907000 -113.83 -50.9041 -26.5995 -129.892 -113.759 153.087 -42.3887 95.9264 -161.938 PRESSAVG: 6907000 17.9497 7.43207 36.2131 7.43204 -21.2862 -0.664509 36.2131 -0.664484 4.83276 GPRESSAVG: 6907000 17.881 7.47721 36.2191 7.25618 -21.3745 -0.760724 36.3416 -0.773309 5.1331 TIMING: 6907000 CPU: 18166.2, 0.0026067/step Wall: 18166.2, 0.0026067/step, 2.23959 hours remaining, 211.445312 MB of memory in use. ENERGY: 6907000 659.8353 1968.3972 1823.4742 101.5640 -212561.9846 17974.2869 0.0000 0.0000 34562.8309 -155471.5959 299.2131 -190034.4268 -155379.3707 299.3577 -159.1581 -129.8421 563777.6944 0.4987 0.5465 PRESSURE: 6908000 201.407 -76.6228 49.0758 -76.6224 121.95 57.51 49.0762 57.5108 175.478 GPRESSURE: 6908000 174.61 -91.7397 44.2537 -72.021 192.003 18.5677 4.0271 61.8967 236.174 PRESSAVG: 6908000 -5.21343 -37.1738 9.72301 -37.1737 -19.9256 16.2774 9.723 16.2774 33.9687 GPRESSAVG: 6908000 -5.17277 -37.2035 9.11345 -36.8465 -20.0981 16.556 10.0231 16.1638 34.066 TIMING: 6908000 CPU: 18168.8, 0.00261002/step Wall: 18168.8, 0.00261002/step, 2.24172 hours remaining, 211.445312 MB of memory in use. ENERGY: 6908000 661.5190 1893.7381 1837.8551 109.0545 -213302.0407 18480.4290 0.0000 0.0000 34711.1068 -155608.3382 300.4967 -190319.4450 -155511.8529 300.2260 166.2784 200.9291 561099.8556 2.9432 2.9317 LDB: ============= START OF LOAD BALANCING ============== 18173 LDB: ============== END OF LOAD BALANCING =============== 18173 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18173 LDB: ============= START OF LOAD BALANCING ============== 18173.2 LDB: Largest compute 5797 load 0.024970 is 20.7% of average load 0.120379 LDB: Average compute 0.001350 is 1.1% of average load 0.120379 LDB: TIME 18173.2 LOAD: AVG 0.120379 MAX 0.173641 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.441 MB LDB: TIME 18173.2 LOAD: AVG 0.120379 MAX 0.173641 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: TIME 18173.2 LOAD: AVG 0.120379 MAX 0.173641 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18173.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18173.2 PRESSURE: 6909000 -139.278 93.9091 47.3327 93.9094 -354.414 -72.4298 47.3333 -72.4297 -11.8602 GPRESSURE: 6909000 -115.652 131.98 66.462 24.8312 -283.425 -59.1777 -44.482 -62.8168 -3.92112 PRESSAVG: 6909000 4.57769 6.8056 -1.87918 6.80565 -18.097 -14.4916 -1.87914 -14.4917 31.8497 GPRESSAVG: 6909000 4.70549 6.97548 -1.2281 6.11743 -17.8073 -14.0151 -2.26007 -14.9459 31.5387 TIMING: 6909000 CPU: 18171.4, 0.0026219/step Wall: 18171.4, 0.0026219/step, 2.25119 hours remaining, 210.175781 MB of memory in use. ENERGY: 6909000 663.4747 1854.3041 1819.1853 103.1443 -213181.5818 18133.3279 0.0000 0.0000 34620.2457 -155987.8999 299.7101 -190608.1456 -155896.1110 299.3685 -168.5174 -134.3327 562920.6058 6.1101 6.1456 PRESSURE: 6910000 227.379 -2.60167 -34.4674 -2.60283 -60.6791 -126.95 -34.4673 -126.948 -134.591 GPRESSURE: 6910000 230.653 21.2512 -30.0569 7.10009 23.3144 -150.072 -37.2076 -23.1984 -107.142 PRESSAVG: 6910000 -33.6519 -3.05463 -7.75311 -3.05467 -5.85697 15.31 -7.75313 15.31 27.3394 GPRESSAVG: 6910000 -33.7788 -3.45017 -7.34409 -2.7469 -5.97333 15.2222 -8.09476 15.4872 27.1166 TIMING: 6910000 CPU: 18174, 0.0026102/step Wall: 18174, 0.0026102/step, 2.24042 hours remaining, 210.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6910000 628.5484 1884.2806 1847.0275 113.1754 -212857.8433 18158.9803 0.0000 0.0000 34645.9344 -155579.8967 299.9325 -190225.8311 -155481.1353 298.8756 10.7027 48.9419 562063.1695 -4.0565 -4.2118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6910000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6910000 WRITING COORDINATES TO RESTART FILE AT STEP 6910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6911000 32.8626 37.8889 16.1398 37.89 45.5702 -31.0289 16.1394 -31.0305 380.005 GPRESSURE: 6911000 48.7481 22.4172 -29.1111 37.2759 120.261 -65.7559 44.9119 3.44179 379.414 PRESSAVG: 6911000 36.8362 -0.573669 -9.55711 -0.57369 11.7379 10.4413 -9.55713 10.4412 -38.7194 GPRESSAVG: 6911000 36.9281 -0.295821 -10.221 -0.503468 11.6878 10.3055 -9.26111 10.9531 -38.6216 TIMING: 6911000 CPU: 18176.7, 0.00267414/step Wall: 18176.7, 0.00267414/step, 2.29456 hours remaining, 210.175781 MB of memory in use. ENERGY: 6911000 633.6442 1895.3817 1822.4456 127.4535 -213072.6990 18409.5926 0.0000 0.0000 34713.5635 -155470.6178 300.5180 -190184.1814 -155369.8889 299.9390 152.8126 182.8077 563213.1448 3.2849 3.3314 PRESSURE: 6912000 -60.2454 73.2425 44.3551 73.2406 -163.457 25.0751 44.3547 25.0761 204.512 GPRESSURE: 6912000 36.2288 82.9075 171.266 127.006 -132.186 -20.1656 -32.991 55.4055 176.812 PRESSAVG: 6912000 19.5107 3.31866 -10.2869 3.31867 -23.05 -22.9667 -10.2869 -22.9666 8.90312 GPRESSAVG: 6912000 19.6187 3.272 -9.74622 3.35841 -23.1082 -23.0571 -10.0163 -23.0116 8.91937 TIMING: 6912000 CPU: 18179.3, 0.0025985/step Wall: 18179.3, 0.0025985/step, 2.22894 hours remaining, 210.175781 MB of memory in use. ENERGY: 6912000 636.1501 1873.4368 1823.8874 105.4963 -212529.7272 18108.9951 0.0000 0.0000 34487.3011 -155494.4605 298.5592 -189981.7615 -155400.6781 300.0674 -6.3971 26.9516 562973.3399 1.7879 1.8100 LDB: ============= START OF LOAD BALANCING ============== 18183.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18183.5 LDB: =============== DONE WITH MIGRATION ================ 18183.5 LDB: ============= START OF LOAD BALANCING ============== 18183.7 LDB: Largest compute 5798 load 0.024922 is 20.7% of average load 0.120367 LDB: Average compute 0.001352 is 1.1% of average load 0.120367 LDB: TIME 18183.7 LOAD: AVG 0.120367 MAX 0.170235 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.461 MB LDB: TIME 18183.7 LOAD: AVG 0.120367 MAX 0.170235 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.664 MB LDB: TIME 18183.7 LOAD: AVG 0.120367 MAX 0.170235 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.664 MB LDB: ============== END OF LOAD BALANCING =============== 18183.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18183.7 PRESSURE: 6913000 92.2511 133.188 -151.909 133.188 35.2339 -145.21 -151.909 -145.211 2.44727 GPRESSURE: 6913000 106.023 161.372 -96.943 122.954 31.5093 -165.207 -94.6514 -160.525 76.0473 PRESSAVG: 6913000 25.0329 -4.37769 24.0356 -4.37769 -15.7256 -10.8763 24.0355 -10.8763 -16.138 GPRESSAVG: 6913000 25.1299 -4.71621 23.8914 -4.14804 -15.623 -10.833 23.8361 -10.8827 -16.3222 TIMING: 6913000 CPU: 18181.9, 0.00261167/step Wall: 18181.9, 0.00261167/step, 2.23951 hours remaining, 211.589844 MB of memory in use. ENERGY: 6913000 678.3221 1887.5363 1840.8571 108.7839 -212799.7803 18322.9183 0.0000 0.0000 34565.4205 -155395.9422 299.2355 -189961.3627 -155298.4246 300.2656 43.3107 71.1931 562361.0636 -2.2769 -2.2717 PRESSURE: 6914000 254.472 -153.48 115.146 -153.479 108.573 -85.2248 115.145 -85.2245 -50.9679 GPRESSURE: 6914000 291.857 -138.831 61.4398 -160.001 143.863 -82.5517 197.18 -103.316 -29.8303 PRESSAVG: 6914000 25.6873 2.05164 56.4899 2.05167 2.89062 9.23336 56.4898 9.23333 -33.8099 GPRESSAVG: 6914000 25.5409 2.25154 56.2164 2.02305 2.73765 9.85467 56.5281 8.8365 -33.8478 TIMING: 6914000 CPU: 18184.5, 0.00260206/step Wall: 18184.5, 0.00260206/step, 2.23055 hours remaining, 211.589844 MB of memory in use. ENERGY: 6914000 597.2382 1859.2872 1824.4167 107.5334 -212386.1016 18092.4167 0.0000 0.0000 34493.0045 -155412.2049 298.6086 -189905.2094 -155318.9868 299.5230 104.0259 135.2963 563282.8780 -1.7440 -1.8564 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6915000 WRITING COORDINATES TO RESTART FILE AT STEP 6915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6915000 -212.023 160.033 35.3547 160.033 78.859 -94.4099 35.3537 -94.4092 213.278 GPRESSURE: 6915000 -129.969 162.796 10.6115 228.739 60.2844 -76.8969 -28.86 -81.5155 246.782 PRESSAVG: 6915000 34.3293 -3.67253 1.45149 -3.67248 -43.9743 -8.93204 1.45149 -8.93206 3.37488 GPRESSAVG: 6915000 34.2983 -3.11425 1.02153 -4.17253 -43.8074 -9.42911 2.00079 -8.93044 3.29761 TIMING: 6915000 CPU: 18187.2, 0.00263075/step Wall: 18187.2, 0.00263075/step, 2.25441 hours remaining, 211.589844 MB of memory in use. ENERGY: 6915000 628.8365 1922.8137 1831.3336 125.0205 -213002.1947 18234.5047 0.0000 0.0000 34673.7814 -155585.9043 300.1736 -190259.6857 -155483.9652 299.7917 26.7046 59.0324 563301.8242 -2.0900 -2.0705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6915000 PRESSURE: 6916000 110.118 130.837 20.4338 130.838 57.0709 107.401 20.4343 107.402 18.2925 GPRESSURE: 6916000 164.299 59.0739 52.5399 185.78 100.114 146.694 38.3581 52.1031 20.6139 PRESSAVG: 6916000 21.342 -14.6934 38.516 -14.6933 -0.0154954 10.7816 38.516 10.7816 -11.6417 GPRESSAVG: 6916000 21.688 -15.0318 38.843 -14.6138 -0.175595 10.9832 38.0909 10.7551 -11.8812 TIMING: 6916000 CPU: 18189.8, 0.00260685/step Wall: 18189.8, 0.00260685/step, 2.2332 hours remaining, 211.589844 MB of memory in use. ENERGY: 6916000 641.2971 1858.0185 1822.4330 116.0072 -213158.6399 18339.5125 0.0000 0.0000 34524.4190 -155856.9525 298.8805 -190381.3716 -155763.5235 299.7163 61.8273 95.0091 561435.7776 3.2283 3.2104 LDB: ============= START OF LOAD BALANCING ============== 18193.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18193.9 LDB: =============== DONE WITH MIGRATION ================ 18193.9 LDB: ============= START OF LOAD BALANCING ============== 18194.2 LDB: Largest compute 5798 load 0.023410 is 19.4% of average load 0.120498 LDB: Average compute 0.001356 is 1.1% of average load 0.120498 LDB: TIME 18194.2 LOAD: AVG 0.120498 MAX 0.169652 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 18194.2 LOAD: AVG 0.120498 MAX 0.169652 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 18194.2 LOAD: AVG 0.120498 MAX 0.169652 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18194.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18194.2 PRESSURE: 6917000 189.972 -127.511 -159.426 -127.511 -275.614 59.2616 -159.427 59.2617 -99.7079 GPRESSURE: 6917000 256.248 -89.5858 -147.589 12.5462 -269.437 76.405 -165.729 55.5115 -84.0934 PRESSAVG: 6917000 10.3425 -0.00912118 -10.5833 -0.00912355 -5.79906 -2.20195 -10.5833 -2.20198 8.16759 GPRESSAVG: 6917000 10.5436 -0.150712 -10.4269 0.445077 -6.08547 -2.48009 -10.8802 -2.01029 8.53565 TIMING: 6917000 CPU: 18192.4, 0.00261236/step Wall: 18192.4, 0.00261236/step, 2.2372 hours remaining, 212.867188 MB of memory in use. ENERGY: 6917000 609.2013 1889.6845 1850.5567 106.1682 -212903.7764 18002.5502 0.0000 0.0000 34532.0677 -155913.5479 298.9468 -190445.6156 -155820.7706 299.0805 -61.7833 -32.4274 560806.4037 4.2370 4.3313 PRESSURE: 6918000 155.611 35.8462 -95.1735 35.8463 -37.0457 -66.7418 -95.1737 -66.7426 -62.6695 GPRESSURE: 6918000 148.453 10.4427 -58.4504 24.147 46.0656 -137.212 -71.6843 -149.699 -27.5113 PRESSAVG: 6918000 13.6071 -9.39692 27.6765 -9.39694 -15.7898 15.8834 27.6764 15.8834 -4.08623 GPRESSAVG: 6918000 13.8812 -9.00074 27.9471 -9.90574 -15.8008 15.912 27.3774 15.8273 -4.24393 TIMING: 6918000 CPU: 18195, 0.00260946/step Wall: 18195, 0.00260946/step, 2.23398 hours remaining, 213.007812 MB of memory in use. ENERGY: 6918000 643.0723 1868.2458 1813.6578 103.7211 -213097.1221 18313.7913 0.0000 0.0000 34534.6565 -155819.9772 298.9692 -190354.6337 -155724.4267 299.2066 18.6318 55.6691 562487.5721 -2.0896 -2.0545 PRESSURE: 6919000 -181.079 -77.959 82.6115 -77.9596 -314.339 -4.48323 82.611 -4.48274 -205.644 GPRESSURE: 6919000 -183.391 -152.401 118.924 -51.0071 -219.569 -16.4496 161.294 -94.6566 -206.728 PRESSAVG: 6919000 52.0755 0.253357 0.827044 0.253347 -18.8277 -12.1245 0.827057 -12.1245 -15.1894 GPRESSAVG: 6919000 51.8273 0.122991 0.86944 0.498366 -18.6961 -11.6933 0.908905 -12.2833 -15.2158 TIMING: 6919000 CPU: 18197.6, 0.00260511/step Wall: 18197.6, 0.00260511/step, 2.22954 hours remaining, 213.007812 MB of memory in use. ENERGY: 6919000 648.7027 1883.5604 1846.0371 105.3472 -212785.0883 17839.4508 0.0000 0.0000 34717.5052 -155744.4848 300.5521 -190461.9900 -155650.8294 299.4483 -233.6874 -203.2293 561359.1881 6.0195 5.9718 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6920000 WRITING COORDINATES TO RESTART FILE AT STEP 6920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6920000 -132.142 106.088 -0.728027 106.088 -35.6786 54.5562 -0.728487 54.5566 -158.224 GPRESSURE: 6920000 -86.218 55.0536 12.9473 133.91 -1.87399 -14.1019 -51.0158 75.9624 -133.777 PRESSAVG: 6920000 0.787943 -34.6557 10.0742 -34.6558 1.91975 -7.91713 10.0741 -7.91714 -2.85895 GPRESSAVG: 6920000 1.19207 -34.9348 9.64491 -34.6979 1.65513 -8.4274 10.2806 -7.50151 -2.85108 TIMING: 6920000 CPU: 18200.2, 0.00261103/step Wall: 18200.2, 0.00261103/step, 2.23388 hours remaining, 213.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6920000 657.0964 1866.8409 1820.0246 104.4495 -212598.8780 18034.4717 0.0000 0.0000 34580.2913 -155535.7035 299.3642 -190115.9948 -155437.5617 299.4913 -108.6814 -73.9562 562881.2365 -0.0504 -0.0013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6920000 LDB: ============= START OF LOAD BALANCING ============== 18204.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18204.3 LDB: =============== DONE WITH MIGRATION ================ 18204.3 LDB: ============= START OF LOAD BALANCING ============== 18204.6 LDB: Largest compute 5798 load 0.023987 is 19.9% of average load 0.120434 LDB: Average compute 0.001353 is 1.1% of average load 0.120434 LDB: TIME 18204.6 LOAD: AVG 0.120434 MAX 0.172942 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.59 MB LDB: TIME 18204.6 LOAD: AVG 0.120434 MAX 0.172942 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: TIME 18204.6 LOAD: AVG 0.120434 MAX 0.172942 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: ============== END OF LOAD BALANCING =============== 18204.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18204.6 PRESSURE: 6921000 -318.474 -91.9384 -18.8284 -91.9404 176.243 104.359 -18.8287 104.36 -214.574 GPRESSURE: 6921000 -247.322 -62.4771 65.8508 -84.2415 155.665 126.859 -55.3477 103.707 -162.78 PRESSAVG: 6921000 29.3438 -9.32686 8.79607 -9.3269 -4.63544 -9.20837 8.79607 -9.20835 -10.4336 GPRESSAVG: 6921000 28.8425 -9.46299 8.71399 -9.60115 -4.49255 -9.32254 8.70557 -9.29497 -10.1402 TIMING: 6921000 CPU: 18202.8, 0.00261243/step Wall: 18202.8, 0.00261243/step, 2.23435 hours remaining, 210.042969 MB of memory in use. ENERGY: 6921000 631.3001 1936.9898 1855.3834 116.2612 -212817.4171 18036.5595 0.0000 0.0000 34618.2109 -155622.7122 299.6925 -190240.9231 -155530.0484 300.0850 -118.9349 -84.8125 562648.4286 4.7582 4.7366 PRESSURE: 6922000 -172.56 95.871 49.7655 95.8715 163.912 -61.8589 49.7659 -61.858 -71.1434 GPRESSURE: 6922000 -155.318 70.2856 57.4338 139.316 187.953 3.86841 18.7913 -24.8867 -9.02034 PRESSAVG: 6922000 -24.8664 -20.4691 17.5882 -20.4691 14.2382 -23.1209 17.5883 -23.1209 5.43072 GPRESSAVG: 6922000 -24.9555 -20.3366 17.955 -20.4581 14.2475 -22.5902 17.4019 -22.9964 5.41208 TIMING: 6922000 CPU: 18205.4, 0.00260048/step Wall: 18205.4, 0.00260048/step, 2.22341 hours remaining, 210.042969 MB of memory in use. ENERGY: 6922000 648.4832 1822.7544 1815.0301 117.0964 -212992.0554 18163.8127 0.0000 0.0000 34481.7611 -155943.1175 298.5113 -190424.8786 -155846.9174 299.7136 -26.5971 7.8715 563409.4471 -1.7325 -1.7653 PRESSURE: 6923000 -174.283 116.308 -79.2645 116.306 -214.421 -59.1767 -79.265 -59.1772 -185.42 GPRESSURE: 6923000 -176.972 197.566 -53.0496 37.6873 -173.729 -75.8306 -132.713 -62.2758 -124.162 PRESSAVG: 6923000 -1.55958 6.56381 6.5624 6.56384 18.4304 -12.9155 6.56239 -12.9155 -13.7361 GPRESSAVG: 6923000 -1.51419 6.46027 6.32324 6.28593 18.3586 -13.1619 7.11986 -13.327 -13.7907 TIMING: 6923000 CPU: 18208, 0.00259754/step Wall: 18208, 0.00259754/step, 2.22017 hours remaining, 210.042969 MB of memory in use. ENERGY: 6923000 632.1061 1886.8743 1834.1779 97.9135 -212488.4429 17837.4316 0.0000 0.0000 34806.5116 -155393.4280 301.3226 -190199.9396 -155290.2533 299.0917 -191.3747 -158.2877 562260.3740 1.0449 1.0179 PRESSURE: 6924000 -464.328 15.6867 -75.5644 15.6863 4.51277 36.556 -75.5641 36.5569 -235.336 GPRESSURE: 6924000 -415.509 71.6758 -56.7912 30.6871 21.7365 64.6527 -99.5013 31.2566 -208.993 PRESSAVG: 6924000 -17.4832 -2.37349 5.81739 -2.37349 -16.612 4.85457 5.81736 4.85458 42.9611 GPRESSAVG: 6924000 -17.7869 -2.72628 6.14333 -1.70045 -16.4148 4.9983 5.42401 4.66769 42.8322 TIMING: 6924000 CPU: 18210.6, 0.0025992/step Wall: 18210.6, 0.0025992/step, 2.22087 hours remaining, 210.042969 MB of memory in use. ENERGY: 6924000 683.9398 1910.6081 1849.2070 96.2901 -212013.7613 17583.6516 0.0000 0.0000 34620.5093 -155269.5554 299.7124 -189890.0647 -155176.9012 300.8112 -231.7170 -200.9221 562779.2747 2.9553 2.8768 LDB: ============= START OF LOAD BALANCING ============== 18214.8 LDB: ============== END OF LOAD BALANCING =============== 18214.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18214.8 LDB: ============= START OF LOAD BALANCING ============== 18215 LDB: Largest compute 5798 load 0.024400 is 20.3% of average load 0.120347 LDB: Average compute 0.001357 is 1.1% of average load 0.120347 LDB: TIME 18215 LOAD: AVG 0.120347 MAX 0.172225 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 18215 LOAD: AVG 0.120347 MAX 0.172225 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 18215 LOAD: AVG 0.120347 MAX 0.172225 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18215 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18215 PRESSURE: 6925000 56.2368 -50.6867 -63.1095 -50.6877 155.165 -11.0609 -63.1081 -11.0621 65.9892 GPRESSURE: 6925000 71.0643 -31.8851 -148.991 -164.36 175.312 -26.5001 25.9588 67.7245 124.883 PRESSAVG: 6925000 -20.3061 -15.2658 6.37063 -15.2658 11.7211 9.35077 6.37062 9.35078 9.45584 GPRESSAVG: 6925000 -20.1031 -14.9433 6.02709 -16.1937 11.8042 9.45187 6.96881 9.52786 9.20489 TIMING: 6925000 CPU: 18213.2, 0.00261269/step Wall: 18213.2, 0.00261269/step, 2.23167 hours remaining, 211.066406 MB of memory in use. ENERGY: 6925000 645.7590 1826.7374 1835.5385 98.8078 -212964.0976 18299.5788 0.0000 0.0000 34508.8688 -155748.8073 298.7459 -190257.6761 -155651.9540 299.4016 92.4638 123.7529 560519.7796 0.2903 0.3020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6925000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6925000 WRITING COORDINATES TO RESTART FILE AT STEP 6925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6926000 145.129 45.9624 -27.3613 45.9614 -114.259 209.145 -27.3602 209.145 -28.6687 GPRESSURE: 6926000 158.159 52.5241 -27.3817 52.8488 -75.6209 174.799 -70.8877 206.332 13.9606 PRESSAVG: 6926000 36.594 -7.05329 -11.3448 -7.05328 5.10437 15.6136 -11.3448 15.6135 -37.4388 GPRESSAVG: 6926000 36.6862 -7.14885 -10.8522 -6.49846 4.86154 15.2304 -11.5403 15.7132 -37.5562 TIMING: 6926000 CPU: 18215.9, 0.00268046/step Wall: 18215.9, 0.00268046/step, 2.28881 hours remaining, 211.121094 MB of memory in use. ENERGY: 6926000 645.5016 1874.2012 1871.0718 111.0044 -212961.8042 18166.4396 0.0000 0.0000 34514.2370 -155779.3487 298.7924 -190293.5857 -155687.0100 298.7823 0.7337 32.1664 561512.6165 1.4198 1.3305 PRESSURE: 6927000 -282.517 6.27786 92.4554 6.27862 151.859 46.5659 92.4548 46.5659 -416.03 GPRESSURE: 6927000 -231.402 104.827 157.376 -114.515 169.318 52.7585 34.9441 59.663 -390.37 PRESSAVG: 6927000 -49.0375 15.8746 -14.1098 15.8746 54.924 30.1984 -14.1099 30.1984 3.78312 GPRESSAVG: 6927000 -48.9663 16.0147 -14.2066 15.6637 55.1255 30.1978 -13.8764 30.2114 3.5339 TIMING: 6927000 CPU: 18218.5, 0.00260367/step Wall: 18218.5, 0.00260367/step, 2.22252 hours remaining, 211.121094 MB of memory in use. ENERGY: 6927000 649.0338 1841.8594 1857.6770 111.1767 -212646.5454 18022.3755 0.0000 0.0000 34693.3635 -155471.0596 300.3431 -190164.4231 -155380.8260 299.4726 -182.2290 -150.8180 562609.8563 3.2232 3.2310 PRESSURE: 6928000 107.471 -81.4352 -38.7607 -81.4356 -39.7141 67.4643 -38.7608 67.4646 6.9197 GPRESSURE: 6928000 103.171 -104.329 -43.2402 -5.57625 1.69634 49.9288 -38.4145 211.117 66.1105 PRESSAVG: 6928000 15.625 -2.47295 0.497101 -2.47296 -30.0744 -8.11593 0.497111 -8.11593 13.7574 GPRESSAVG: 6928000 15.612 -2.56527 0.736611 -2.40776 -30.3858 -8.53404 0.618439 -8.17849 14.0354 TIMING: 6928000 CPU: 18221.1, 0.00260134/step Wall: 18221.1, 0.00260134/step, 2.21981 hours remaining, 211.121094 MB of memory in use. ENERGY: 6928000 641.0182 1871.1543 1829.6523 109.8586 -212705.7991 18245.1814 0.0000 0.0000 34860.9769 -155147.9574 301.7942 -190008.9344 -155051.1581 300.2612 24.8923 56.9926 561318.2499 -0.2307 -0.2461 LDB: ============= START OF LOAD BALANCING ============== 18225.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18225.3 LDB: =============== DONE WITH MIGRATION ================ 18225.3 LDB: ============= START OF LOAD BALANCING ============== 18225.5 LDB: Largest compute 5797 load 0.024256 is 20.1% of average load 0.120479 LDB: Average compute 0.001355 is 1.1% of average load 0.120479 LDB: TIME 18225.5 LOAD: AVG 0.120479 MAX 0.173013 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 18225.5 LOAD: AVG 0.120479 MAX 0.173013 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.453 MB LDB: TIME 18225.5 LOAD: AVG 0.120479 MAX 0.173013 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18225.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18225.5 PRESSURE: 6929000 -252.242 -106.583 -24.4971 -106.584 125.048 -304.914 -24.4974 -304.915 61.5965 GPRESSURE: 6929000 -195.263 -171.76 -78.5218 -25.5847 140.712 -356.151 -37.2834 -280.867 87.0447 PRESSAVG: 6929000 -26.7881 14.8081 -9.04075 14.8081 22.6088 -8.02462 -9.04079 -8.02457 13.5234 GPRESSAVG: 6929000 -26.8307 14.8344 -8.81995 14.8476 22.8404 -8.02249 -9.29789 -7.98229 13.4636 TIMING: 6929000 CPU: 18223.7, 0.00261938/step Wall: 18223.7, 0.00261938/step, 2.23448 hours remaining, 212.738281 MB of memory in use. ENERGY: 6929000 605.1661 1852.4656 1825.8979 94.5047 -212622.9745 18144.9735 0.0000 0.0000 34800.0167 -155299.9501 301.2664 -190099.9668 -155204.0337 300.2311 -21.8657 10.8313 563087.2139 3.1147 3.1578 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6930000 WRITING COORDINATES TO RESTART FILE AT STEP 6930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6930000 -9.20634 -74.156 -1.8385 -74.1568 -75.0737 95.0891 -1.83833 95.0907 -212.433 GPRESSURE: 6930000 24.3724 0.654619 -66.5954 -139.072 -9.03778 96.7451 38.3784 75.3148 -199.711 PRESSAVG: 6930000 -3.68573 -1.01278 -27.0887 -1.01278 28.2616 -4.06805 -27.0886 -4.06804 -18.6151 GPRESSAVG: 6930000 -3.57644 -0.880353 -28.0262 -0.973945 28.3897 -3.46872 -26.6783 -4.17096 -18.5702 TIMING: 6930000 CPU: 18226.6, 0.00283319/step Wall: 18226.6, 0.00283319/step, 2.41608 hours remaining, 212.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6930000 654.0974 1865.0337 1843.3141 105.0614 -213189.1279 18271.5076 0.0000 0.0000 34711.7137 -155738.4001 300.5020 -190450.1138 -155639.9586 300.1721 -98.9044 -61.4589 561685.5571 1.9869 2.0810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6930000 PRESSURE: 6931000 -128.2 124.871 -32.1691 124.871 147.13 -1.8094 -32.1701 -1.81023 -54.9977 GPRESSURE: 6931000 -73.4831 120.475 -67.5896 119.646 137.376 15.9484 -75.6339 -72.0848 -6.88828 PRESSAVG: 6931000 -10.6732 41.3008 -15.45 41.3008 35.0101 -15.8801 -15.45 -15.8801 -22.6848 GPRESSAVG: 6931000 -10.7583 41.6582 -15.1343 41.2092 35.102 -16.2886 -15.5866 -15.9398 -22.6791 TIMING: 6931000 CPU: 18229.2, 0.00261863/step Wall: 18229.2, 0.00261863/step, 2.23238 hours remaining, 212.941406 MB of memory in use. ENERGY: 6931000 661.7539 1932.5411 1791.3529 113.2476 -212836.1766 18084.5025 0.0000 0.0000 34564.3825 -155688.3961 299.2265 -190252.7786 -155592.4998 299.7400 -12.0226 19.0015 562443.0685 0.5507 0.5549 PRESSURE: 6932000 95.1261 -72.9623 -192.911 -72.9615 46.9056 1.74613 -192.91 1.74826 -142.871 GPRESSURE: 6932000 122.117 21.5971 -260.047 -46.1817 57.9662 42.4157 -180.771 -48.3267 -98.1621 PRESSAVG: 6932000 15.5976 31.7675 -11.9092 31.7675 -4.58945 -21.1625 -11.9092 -21.1625 -11.233 GPRESSAVG: 6932000 15.6041 31.5216 -11.7347 31.6909 -4.35267 -20.9244 -11.7385 -21.4707 -11.2749 TIMING: 6932000 CPU: 18231.8, 0.00259933/step Wall: 18231.8, 0.00259933/step, 2.21521 hours remaining, 212.941406 MB of memory in use. ENERGY: 6932000 636.6738 1943.6452 1832.5599 111.2899 -212937.9322 18181.0377 0.0000 0.0000 34491.9909 -155740.7348 298.5998 -190232.7257 -155637.7193 299.6257 -0.2797 27.3069 562288.3694 -0.0749 -0.0078 LDB: ============= START OF LOAD BALANCING ============== 18235.9 LDB: ============== END OF LOAD BALANCING =============== 18235.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18235.9 LDB: ============= START OF LOAD BALANCING ============== 18236.2 LDB: Largest compute 5797 load 0.024592 is 20.4% of average load 0.120387 LDB: Average compute 0.001355 is 1.1% of average load 0.120387 LDB: TIME 18236.2 LOAD: AVG 0.120387 MAX 0.171112 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.43 MB LDB: TIME 18236.2 LOAD: AVG 0.120387 MAX 0.171112 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: TIME 18236.2 LOAD: AVG 0.120387 MAX 0.171112 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: ============== END OF LOAD BALANCING =============== 18236.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18236.2 PRESSURE: 6933000 -141.038 162.405 -76.9356 162.405 -80.984 -87.1749 -76.9364 -87.1752 -205.376 GPRESSURE: 6933000 -118.33 136.076 -73.2055 200.678 -44.4833 -21.8244 -48.3879 -152.402 -170.147 PRESSAVG: 6933000 -13.5682 12.5291 21.6881 12.5291 21.5575 -7.9983 21.6881 -7.99835 -18.0576 GPRESSAVG: 6933000 -13.5806 12.6322 21.5418 12.4506 21.6447 -8.55801 21.9441 -7.75056 -18.0356 TIMING: 6933000 CPU: 18234.4, 0.00261076/step Wall: 18234.4, 0.00261076/step, 2.22422 hours remaining, 211.714844 MB of memory in use. ENERGY: 6933000 699.3784 1928.5186 1820.3922 103.0408 -212911.2081 18064.0545 0.0000 0.0000 34613.5105 -155682.3130 299.6518 -190295.8235 -155591.0688 299.2833 -142.4661 -110.9867 563178.2293 -3.3561 -3.3239 PRESSURE: 6934000 14.5493 60.4626 -87.5278 60.4626 -229.751 156.55 -87.5289 156.551 -261.11 GPRESSURE: 6934000 -9.07874 139.933 -35.3073 30.8835 -181.96 180.43 -113.495 139.03 -187.419 PRESSAVG: 6934000 21.4612 -3.97162 -18.5702 -3.97162 -1.23097 0.963286 -18.5702 0.96326 -27.0696 GPRESSAVG: 6934000 21.3998 -3.73855 -18.0028 -4.04349 -0.947761 0.72275 -19.1451 1.23338 -27.1365 TIMING: 6934000 CPU: 18237, 0.00260459/step Wall: 18237, 0.00260459/step, 2.21824 hours remaining, 211.714844 MB of memory in use. ENERGY: 6934000 599.8881 1910.2107 1809.4008 104.7316 -212538.4300 17945.8884 0.0000 0.0000 34409.6127 -155758.6978 297.8867 -190168.3105 -155662.5312 299.4123 -158.7705 -126.1523 562995.8281 -2.2798 -2.2282 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6935000 WRITING COORDINATES TO RESTART FILE AT STEP 6935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6935000 62.0081 27.0847 52.2005 27.085 -122.661 105.11 52.1995 105.109 8.3963 GPRESSURE: 6935000 39.3548 53.7593 12.5432 31.7731 -93.4526 96.5652 126.067 100.819 86.9289 PRESSAVG: 6935000 25.1414 -3.68377 7.35559 -3.68378 9.4138 2.73335 7.3556 2.73335 -39.7964 GPRESSAVG: 6935000 25.6207 -4.05225 7.1335 -4.06075 9.16499 3.42932 7.872 2.05186 -39.9507 TIMING: 6935000 CPU: 18239.6, 0.00261491/step Wall: 18239.6, 0.00261491/step, 2.22631 hours remaining, 211.714844 MB of memory in use. ENERGY: 6935000 626.0502 1921.1315 1851.1897 117.2712 -212708.1243 18083.7260 0.0000 0.0000 34529.4166 -155579.3391 298.9238 -190108.7557 -155488.0906 298.8725 -17.4190 10.9437 564102.2406 -1.7471 -1.7217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6935000 PRESSURE: 6936000 122.534 92.8922 118.853 92.8926 -55.9718 -74.6125 118.854 -74.6122 -158.181 GPRESSURE: 6936000 112.947 149.885 94.3548 67.314 -9.89758 -106.565 57.821 -78.6597 -94.9262 PRESSAVG: 6936000 12.2958 -16.6068 -2.90767 -16.6068 10.8292 -5.12426 -2.90769 -5.12421 -16.7443 GPRESSAVG: 6936000 12.024 -16.3822 -2.63397 -16.3493 10.8712 -5.53293 -3.16358 -4.70467 -16.5706 TIMING: 6936000 CPU: 18242.2, 0.00260104/step Wall: 18242.2, 0.00260104/step, 2.21377 hours remaining, 211.714844 MB of memory in use. ENERGY: 6936000 642.6976 1924.1878 1826.0616 103.3503 -212873.7167 18029.4882 0.0000 0.0000 34726.4388 -155621.4926 300.6294 -190347.9313 -155526.9535 298.9728 -30.5397 2.7076 563534.6458 2.1269 2.1082 LDB: ============= START OF LOAD BALANCING ============== 18246.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18246.4 LDB: =============== DONE WITH MIGRATION ================ 18246.4 LDB: ============= START OF LOAD BALANCING ============== 18246.6 LDB: Largest compute 5797 load 0.024457 is 20.3% of average load 0.120405 LDB: Average compute 0.001354 is 1.1% of average load 0.120405 LDB: TIME 18246.6 LOAD: AVG 0.120405 MAX 0.172117 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 18246.6 LOAD: AVG 0.120405 MAX 0.172117 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 18246.6 LOAD: AVG 0.120405 MAX 0.172117 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: ============== END OF LOAD BALANCING =============== 18246.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18246.6 PRESSURE: 6937000 -17.2764 -63.1484 138.205 -63.1474 88.5239 22.5626 138.205 22.563 -187.41 GPRESSURE: 6937000 3.59246 -76.2344 90.3989 8.71665 113.736 -46.9033 151.767 57.8715 -126.038 PRESSAVG: 6937000 -36.325 27.2834 -0.458739 27.2834 5.76835 -26.3369 -0.458738 -26.3369 21.0465 GPRESSAVG: 6937000 -36.2198 27.2596 -0.181258 27.0749 5.90288 -26.6549 -0.864431 -26.1407 20.8789 TIMING: 6937000 CPU: 18244.8, 0.00260894/step Wall: 18244.8, 0.00260894/step, 2.21977 hours remaining, 211.574219 MB of memory in use. ENERGY: 6937000 637.3486 1921.2747 1824.9714 99.5934 -212586.0770 18088.2637 0.0000 0.0000 34461.7285 -155552.8966 298.3378 -190014.6251 -155464.0601 299.5044 -38.7207 -2.9032 562383.0960 -3.1701 -3.1460 PRESSURE: 6938000 -252.585 -88.6827 -67.734 -88.6818 -379.438 -80.0066 -67.7345 -80.0066 -45.7871 GPRESSURE: 6938000 -218.29 -111.579 -93.2967 -25.7198 -343.239 -77.0702 -48.6179 -19.1561 -14.555 PRESSAVG: 6938000 -4.11034 21.9797 -11.932 21.9797 -12.387 5.47535 -11.932 5.47529 39.4771 GPRESSAVG: 6938000 -4.13872 21.5634 -11.8273 22.391 -12.3489 5.45292 -11.2161 5.44789 39.4455 TIMING: 6938000 CPU: 18247.4, 0.00260196/step Wall: 18247.4, 0.00260196/step, 2.21311 hours remaining, 211.777344 MB of memory in use. ENERGY: 6938000 630.7894 1923.3163 1838.2816 110.8248 -212915.4714 18038.7056 0.0000 0.0000 34510.6604 -155862.8935 298.7614 -190373.5539 -155771.7649 298.5970 -225.9368 -192.0277 562183.5173 7.6599 7.6526 PRESSURE: 6939000 -172.841 30.1409 156.492 30.1404 -164.479 158.244 156.493 158.245 -84.3233 GPRESSURE: 6939000 -136.109 -6.95029 163.917 65.9722 -118.198 12.915 145.304 219.023 -65.1221 PRESSAVG: 6939000 -21.3523 -0.908541 5.6999 -0.908544 26.5265 15.5079 5.6999 15.5079 -1.16228 GPRESSAVG: 6939000 -21.2836 -0.576425 5.55272 -1.13441 26.5109 15.6314 4.96265 15.3969 -1.15174 TIMING: 6939000 CPU: 18250, 0.00260524/step Wall: 18250, 0.00260524/step, 2.21518 hours remaining, 211.777344 MB of memory in use. ENERGY: 6939000 669.2148 1873.5679 1843.8713 94.9477 -212888.4246 18075.6066 0.0000 0.0000 34466.8423 -155864.3740 298.3821 -190331.2162 -155767.3252 298.6156 -140.5477 -106.4763 562321.2478 1.3373 1.3585 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6940000 WRITING COORDINATES TO RESTART FILE AT STEP 6940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6940000 -148.479 -23.8851 -71.6348 -23.8854 -35.7056 5.81699 -71.6338 5.81726 141.69 GPRESSURE: 6940000 -92.808 -1.75205 -28.2121 15.7456 -34.8825 87.0149 11.9849 -47.7784 183.793 PRESSAVG: 6940000 -34.6528 30.1738 23.2774 30.1738 -1.61327 23.115 23.2774 23.1149 52.3869 GPRESSAVG: 6940000 -34.7677 29.9616 23.8099 29.9808 -1.5669 23.1822 23.4628 23.5088 52.4583 TIMING: 6940000 CPU: 18252.8, 0.00273392/step Wall: 18252.8, 0.00273392/step, 2.32384 hours remaining, 211.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6940000 641.3097 1894.5948 1815.2628 105.7349 -212680.8271 18166.4243 0.0000 0.0000 34528.6217 -155528.8790 298.9169 -190057.5006 -155440.8085 299.2545 -14.1649 18.7009 562176.8116 5.3736 5.3746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6940000 LDB: ============= START OF LOAD BALANCING ============== 18256.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18256.9 LDB: =============== DONE WITH MIGRATION ================ 18256.9 LDB: ============= START OF LOAD BALANCING ============== 18257.2 LDB: Largest compute 5797 load 0.024207 is 20.1% of average load 0.120404 LDB: Average compute 0.001357 is 1.1% of average load 0.120404 LDB: TIME 18257.2 LOAD: AVG 0.120404 MAX 0.170731 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 18257.2 LOAD: AVG 0.120404 MAX 0.170731 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 18257.2 LOAD: AVG 0.120404 MAX 0.170731 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18257.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18257.2 PRESSURE: 6941000 108.018 71.6886 46.0346 71.6887 57.0091 45.3483 46.0328 45.3491 38.9523 GPRESSURE: 6941000 151.82 54.6752 12.0139 119.564 71.8226 36.2826 61.9325 38.644 83.8635 PRESSAVG: 6941000 14.2449 25.9438 9.2906 25.9438 16.9984 -31.9976 9.29051 -31.9976 -13.5454 GPRESSAVG: 6941000 14.4671 26.5139 8.70173 25.7722 16.8117 -32.2155 9.32964 -32.3322 -13.3113 TIMING: 6941000 CPU: 18255.4, 0.00261485/step Wall: 18255.4, 0.00261485/step, 2.22189 hours remaining, 210.816406 MB of memory in use. ENERGY: 6941000 660.2794 1877.9665 1797.7071 101.2457 -212718.2337 18070.2250 0.0000 0.0000 34712.1824 -155498.6274 300.5060 -190210.8098 -155404.0094 299.7118 67.9930 102.5020 562291.0530 5.8993 5.9892 PRESSURE: 6942000 -301.075 -74.7496 -10.0904 -74.7504 -121.804 -54.4086 -10.091 -54.4084 -178.78 GPRESSURE: 6942000 -270.662 -122.925 68.028 24.3039 -131.447 -81.4072 -126.71 -4.46452 -109.015 PRESSAVG: 6942000 -11.2188 17.9325 14.615 17.9325 -26.7788 4.90318 14.615 4.90317 58.264 GPRESSAVG: 6942000 -11.2062 17.9924 15.1692 18.1336 -26.7017 5.55161 14.384 4.61395 58.056 TIMING: 6942000 CPU: 18258, 0.0026034/step Wall: 18258, 0.0026034/step, 2.21145 hours remaining, 211.015625 MB of memory in use. ENERGY: 6942000 630.4280 1902.4568 1835.7799 109.2442 -212580.9623 17948.9087 0.0000 0.0000 34627.4216 -155526.7231 299.7722 -190154.1448 -155431.1764 299.9238 -200.5532 -170.3749 561592.6069 6.7555 6.7161 PRESSURE: 6943000 11.0139 -191.673 131.798 -191.674 180.511 -48.3418 131.799 -48.3422 124.237 GPRESSURE: 6943000 39.7043 -185.196 133.866 -146.797 257.958 -27.9065 91.1625 -57.8394 118.676 PRESSAVG: 6943000 -31.0379 17.967 -42.8533 17.967 10.9431 0.138721 -42.8533 0.138729 36.0059 GPRESSAVG: 6943000 -31.4386 17.7063 -43.3898 17.578 10.8876 -0.550043 -42.3457 0.363536 36.3878 TIMING: 6943000 CPU: 18260.6, 0.00259784/step Wall: 18260.6, 0.00259784/step, 2.206 hours remaining, 211.015625 MB of memory in use. ENERGY: 6943000 606.1649 1861.0737 1831.4981 113.8483 -212708.9649 18197.7665 0.0000 0.0000 34647.9043 -155450.7092 299.9496 -190098.6135 -155355.8920 299.8878 105.2538 138.7792 563847.2694 5.3037 5.2790 PRESSURE: 6944000 -366.914 110.331 -192.423 110.33 -126.254 -0.687481 -192.423 -0.6884 -228.091 GPRESSURE: 6944000 -311.231 43.2675 -86.6516 147.942 -80.3899 -3.88421 -251.178 -31.9954 -232.847 PRESSAVG: 6944000 -14.932 -7.22954 0.744714 -7.22953 3.99398 -6.94113 0.744704 -6.94111 -0.798828 GPRESSAVG: 6944000 -14.8323 -7.17017 0.816385 -6.82713 3.95922 -6.71079 0.894297 -7.21898 -1.00115 TIMING: 6944000 CPU: 18263.2, 0.00259311/step Wall: 18263.2, 0.00259311/step, 2.20127 hours remaining, 211.015625 MB of memory in use. ENERGY: 6944000 666.0659 1809.3982 1839.3755 104.4693 -212601.1425 18006.2180 0.0000 0.0000 34494.1471 -155681.4685 298.6185 -190175.6156 -155584.7930 299.1940 -240.4198 -208.1562 563722.0876 -3.9123 -3.9581 LDB: ============= START OF LOAD BALANCING ============== 18267.3 LDB: ============== END OF LOAD BALANCING =============== 18267.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18267.3 LDB: ============= START OF LOAD BALANCING ============== 18267.6 LDB: Largest compute 5797 load 0.024204 is 20.1% of average load 0.120369 LDB: Average compute 0.001360 is 1.1% of average load 0.120369 LDB: TIME 18267.6 LOAD: AVG 0.120369 MAX 0.168569 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 18267.6 LOAD: AVG 0.120369 MAX 0.168569 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: TIME 18267.6 LOAD: AVG 0.120369 MAX 0.168569 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18267.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18267.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6945000 WRITING COORDINATES TO RESTART FILE AT STEP 6945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6945000 96.6114 -43.5499 110.198 -43.5493 -106.954 58.839 110.198 58.8397 330.899 GPRESSURE: 6945000 131.777 -63.7607 106.3 -6.32327 -48.0829 67.7523 162.989 104.968 333.613 PRESSAVG: 6945000 21.1349 21.3532 -18.6528 21.3532 -8.88911 6.97196 -18.6528 6.97197 -21.7766 GPRESSAVG: 6945000 21.0274 21.6095 -18.9642 21.0487 -9.05012 6.96782 -18.8459 7.27199 -21.602 TIMING: 6945000 CPU: 18265.8, 0.00264488/step Wall: 18265.8, 0.00264488/step, 2.24447 hours remaining, 210.757812 MB of memory in use. ENERGY: 6945000 642.0550 1882.4004 1805.7663 105.6740 -213312.0649 18531.1463 0.0000 0.0000 34953.4264 -155391.5965 302.5945 -190345.0230 -155301.5832 299.6117 106.8522 139.1024 563147.4715 -3.1769 -3.2082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6945000 PRESSURE: 6946000 11.6899 149.955 -51.5368 149.956 2.91064 54.8128 -51.5366 54.8142 38.1331 GPRESSURE: 6946000 35.5334 152.04 13.5798 39.7805 43.0431 57.6674 30.9489 25.691 84.7406 PRESSAVG: 6946000 -11.5599 -19.4765 -5.97784 -19.4765 14.5579 4.33966 -5.97781 4.33967 16.2233 GPRESSAVG: 6946000 -11.6637 -19.7106 -5.38878 -19.1368 14.7158 3.70619 -6.42614 4.16763 16.1778 TIMING: 6946000 CPU: 18268.4, 0.0025989/step Wall: 18268.4, 0.0025989/step, 2.20474 hours remaining, 210.757812 MB of memory in use. ENERGY: 6946000 626.9134 1925.8645 1805.9941 110.4271 -213341.7685 18440.2234 0.0000 0.0000 34654.7637 -155777.5824 300.0090 -190432.3461 -155687.3695 299.7248 17.5779 54.4390 563030.6534 6.4071 6.4099 PRESSURE: 6947000 -122.861 -125.5 95.9771 -125.5 -464.51 69.4962 95.9775 69.4957 -318.623 GPRESSURE: 6947000 -119.941 -137.775 104.655 -102.46 -420.564 18.1877 48.3613 110.819 -270.233 PRESSAVG: 6947000 11.8673 26.9651 -0.291207 26.9651 -32.9598 -15.6532 -0.291233 -15.6533 8.72851 GPRESSAVG: 6947000 11.7345 27.0339 -0.273983 27.0573 -32.9288 -15.24 -0.654673 -15.9354 8.70397 TIMING: 6947000 CPU: 18271, 0.0025943/step Wall: 18271, 0.0025943/step, 2.20011 hours remaining, 210.757812 MB of memory in use. ENERGY: 6947000 630.8372 1898.2101 1817.7071 103.5101 -212353.3437 17656.3415 0.0000 0.0000 34386.3563 -155860.3813 297.6853 -190246.7376 -155769.9900 298.6544 -301.9981 -270.2459 563498.2927 -4.1213 -4.1634 PRESSURE: 6948000 -128.994 -24.5548 209.51 -24.5554 -216.741 150.753 209.51 150.754 -230.179 GPRESSURE: 6948000 -84.7018 -23.2787 200.199 63.7532 -197.004 122.315 203.091 211.192 -199.078 PRESSAVG: 6948000 24.3504 -2.06023 14.0943 -2.06022 10.6618 13.5211 14.0944 13.5211 -38.4585 GPRESSAVG: 6948000 24.5269 -2.16096 13.9683 -1.66305 10.6583 13.4209 14.7021 14.0439 -38.6044 TIMING: 6948000 CPU: 18273.6, 0.00259874/step Wall: 18273.6, 0.00259874/step, 2.20315 hours remaining, 210.757812 MB of memory in use. ENERGY: 6948000 651.7610 1825.9175 1861.1630 123.9170 -212825.0184 18156.2084 0.0000 0.0000 34709.7451 -155496.3064 300.4849 -190206.0515 -155405.1191 299.3167 -191.9716 -160.2612 562592.6527 -1.1488 -1.1397 LDB: ============= START OF LOAD BALANCING ============== 18277.7 LDB: ============== END OF LOAD BALANCING =============== 18277.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18277.8 LDB: ============= START OF LOAD BALANCING ============== 18278 LDB: Largest compute 5797 load 0.024820 is 20.6% of average load 0.120352 LDB: Average compute 0.001356 is 1.1% of average load 0.120352 LDB: TIME 18278 LOAD: AVG 0.120352 MAX 0.170885 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 18278 LOAD: AVG 0.120352 MAX 0.170885 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.324 MB LDB: TIME 18278 LOAD: AVG 0.120352 MAX 0.170885 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.324 MB LDB: ============== END OF LOAD BALANCING =============== 18278 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18278 PRESSURE: 6949000 -39.7839 -22.5681 -181.082 -22.5696 -29.9586 11.9491 -181.081 11.9491 -69.8809 GPRESSURE: 6949000 -32.8644 -59.9649 -165.448 -36.0943 15.7938 -21.386 -135.942 29.6692 -28.597 PRESSAVG: 6949000 -14.8925 -2.38722 -31.1908 -2.38718 4.85111 14.1292 -31.1907 14.1292 2.00326 GPRESSAVG: 6949000 -14.7459 -2.41912 -31.2503 -2.69932 4.96732 14.3479 -31.6005 13.8057 1.77518 TIMING: 6949000 CPU: 18276.2, 0.00261403/step Wall: 18276.2, 0.00261403/step, 2.21539 hours remaining, 210.757812 MB of memory in use. ENERGY: 6949000 640.1537 1891.2564 1848.4286 95.3524 -212251.7128 17894.0991 0.0000 0.0000 34763.5619 -155118.8606 300.9508 -189882.4225 -155028.5742 300.2442 -46.5412 -15.2225 563287.4820 -2.6794 -2.6678 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6950000 WRITING COORDINATES TO RESTART FILE AT STEP 6950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6950000 42.526 -55.0631 -23.0289 -55.0632 331.189 112.547 -23.0279 112.548 90.92 GPRESSURE: 6950000 163.642 -133.104 -10.6898 -70.9515 320.37 165.447 -63.4022 162.993 75.0534 PRESSAVG: 6950000 15.1622 1.81167 -18.2374 1.81162 -18.7629 -1.91239 -18.2374 -1.9124 3.96023 GPRESSAVG: 6950000 14.7513 2.43445 -18.4411 1.49137 -19.1609 -1.97007 -17.6388 -2.35282 4.38191 TIMING: 6950000 CPU: 18278.8, 0.0026196/step Wall: 18278.8, 0.0026196/step, 2.21938 hours remaining, 211.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6950000 617.4934 1920.3288 1850.5055 110.9955 -213414.5335 18583.5404 0.0000 0.0000 34490.8613 -155840.8087 298.5900 -190331.6700 -155746.3812 299.9616 154.8783 186.3553 563054.2698 0.1198 -0.0093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6950000 PRESSURE: 6951000 -175.08 -99.0393 -97.6179 -99.0385 -62.701 40.8618 -97.6196 40.8611 -506.028 GPRESSURE: 6951000 -121.367 11.3782 -124.085 -147.89 -75.4813 36.3896 -81.453 22.3762 -464.114 PRESSAVG: 6951000 5.66244 -9.52422 -50.6058 -9.52421 -21.283 16.3004 -50.6057 16.3004 21.2807 GPRESSAVG: 6951000 5.694 -9.50005 -50.2864 -9.45537 -21.2683 16.0927 -50.9672 16.5682 21.2185 TIMING: 6951000 CPU: 18281.4, 0.00260355/step Wall: 18281.4, 0.00260355/step, 2.20506 hours remaining, 211.085938 MB of memory in use. ENERGY: 6951000 649.7303 1902.4275 1826.0948 116.8534 -212441.2384 17718.5156 0.0000 0.0000 34498.7214 -155728.8954 298.6581 -190227.6168 -155638.2303 299.0901 -247.9363 -220.3207 563331.4876 1.8867 1.8814 PRESSURE: 6952000 -57.6989 83.1848 131.585 83.1837 -211.926 -122.64 131.584 -122.64 -169.749 GPRESSURE: 6952000 -37.5505 93.2972 102.387 33.423 -131.399 -130.487 144.547 -20.8648 -176.156 PRESSAVG: 6952000 7.21542 -4.68039 23.4027 -4.68037 -26.1514 13.1164 23.4027 13.1165 13.3899 GPRESSAVG: 6952000 7.1354 -4.82999 23.6203 -4.97957 -25.8828 13.6192 22.9694 12.9147 13.1224 TIMING: 6952000 CPU: 18284, 0.0025999/step Wall: 18284, 0.0025999/step, 2.20125 hours remaining, 211.085938 MB of memory in use. ENERGY: 6952000 647.4449 1906.8396 1820.3693 102.8089 -212778.7330 17948.1147 0.0000 0.0000 34427.5057 -155925.6498 298.0416 -190353.1555 -155825.1829 299.2880 -146.4580 -115.0354 563356.3917 -1.8487 -1.8750 LDB: ============= START OF LOAD BALANCING ============== 18288.2 LDB: ============== END OF LOAD BALANCING =============== 18288.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18288.2 LDB: ============= START OF LOAD BALANCING ============== 18288.4 LDB: Largest compute 5797 load 0.025374 is 21.1% of average load 0.120371 LDB: Average compute 0.001356 is 1.1% of average load 0.120371 LDB: TIME 18288.5 LOAD: AVG 0.120371 MAX 0.169268 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 18288.5 LOAD: AVG 0.120371 MAX 0.169268 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 18288.5 LOAD: AVG 0.120371 MAX 0.169268 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: ============== END OF LOAD BALANCING =============== 18288.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18288.5 PRESSURE: 6953000 -135.106 -100.601 -63.5834 -100.6 85.162 54.6345 -63.5845 54.6343 -204.702 GPRESSURE: 6953000 -97.8341 -137.339 -86.2031 -99.715 87.9816 8.28646 -131.897 80.4607 -149.422 PRESSAVG: 6953000 12.6691 -1.33858 -1.10486 -1.33857 -24.7528 -0.837828 -1.10486 -0.83782 24.09 GPRESSAVG: 6953000 12.6156 -1.60639 -1.51322 -1.06702 -24.8598 -1.14236 -0.415251 -0.685366 24.3553 TIMING: 6953000 CPU: 18286.7, 0.00261388/step Wall: 18286.7, 0.00261388/step, 2.21236 hours remaining, 210.679688 MB of memory in use. ENERGY: 6953000 661.5966 1897.1331 1828.7632 114.1937 -213451.3197 18237.9401 0.0000 0.0000 34365.8235 -156345.8695 297.5076 -190711.6929 -156255.1990 298.4537 -84.8818 -53.0914 561296.6702 4.0021 4.0371 PRESSURE: 6954000 -131.515 -269.597 36.6032 -269.598 134.828 -23.9838 36.6019 -23.9838 5.20313 GPRESSURE: 6954000 -96.3171 -282.356 45.2502 -205.373 141.906 -86.8993 6.65475 -1.34358 53.2087 PRESSAVG: 6954000 -24.0209 -8.0811 39.7731 -8.08106 2.02424 6.64309 39.7731 6.6431 16.9728 GPRESSAVG: 6954000 -23.9337 -7.72837 40.0743 -8.48274 1.93238 6.74134 39.5004 6.41886 17.0641 TIMING: 6954000 CPU: 18289.3, 0.00260071/step Wall: 18289.3, 0.00260071/step, 2.20049 hours remaining, 210.882812 MB of memory in use. ENERGY: 6954000 658.8333 1877.6832 1810.8912 107.6163 -213413.3794 18373.9580 0.0000 0.0000 34296.6538 -156287.7436 296.9088 -190584.3974 -156194.3558 297.8697 2.8386 32.9326 561715.4177 -1.6746 -1.6457 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6955000 WRITING COORDINATES TO RESTART FILE AT STEP 6955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6955000 156.149 -51.8328 24.5839 -51.8319 -33.4905 37.0459 24.5827 37.0461 53.1662 GPRESSURE: 6955000 194.082 -92.7014 41.2005 -74.6363 15.8992 71.7217 30.0555 52.8796 60.2742 PRESSAVG: 6955000 -7.74119 -10.2909 -5.99368 -10.2909 -8.74173 24.0115 -5.99367 24.0115 31.8078 GPRESSAVG: 6955000 -7.53956 -10.471 -6.25081 -9.78699 -8.93388 24.1241 -5.86277 23.7893 31.6729 TIMING: 6955000 CPU: 18292, 0.00269524/step Wall: 18292, 0.00269524/step, 2.27972 hours remaining, 210.882812 MB of memory in use. ENERGY: 6955000 618.7964 1865.4369 1847.7113 105.7845 -212892.5136 18258.7438 0.0000 0.0000 34387.7680 -155808.2726 297.6976 -190196.0407 -155715.1471 298.1484 58.6083 90.0850 561526.7864 5.1083 5.0665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6955000 PRESSURE: 6956000 -113.582 14.2313 149.847 14.2322 -44.9171 144.465 149.846 144.466 -159.712 GPRESSURE: 6956000 -49.061 63.4417 109.236 16.5112 -56.4568 81.931 122.062 128.419 -125.304 PRESSAVG: 6956000 -0.408672 8.92972 -4.50762 8.92976 13.7632 -13.118 -4.50761 -13.118 9.447 GPRESSAVG: 6956000 -0.517366 8.7181 -4.68479 8.98495 14.0021 -13.4002 -4.61381 -13.3264 9.3234 TIMING: 6956000 CPU: 18294.6, 0.00260401/step Wall: 18294.6, 0.00260401/step, 2.20183 hours remaining, 210.882812 MB of memory in use. ENERGY: 6956000 637.0967 1876.2503 1817.0244 119.4828 -213179.7271 18173.4982 0.0000 0.0000 34595.0182 -155961.3566 299.4917 -190556.3748 -155862.6185 298.8102 -106.0705 -76.9405 563402.3076 7.6005 7.6027 LDB: ============= START OF LOAD BALANCING ============== 18298.7 LDB: ============== END OF LOAD BALANCING =============== 18298.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18298.7 LDB: ============= START OF LOAD BALANCING ============== 18299 LDB: Largest compute 5797 load 0.023949 is 19.9% of average load 0.120458 LDB: Average compute 0.001355 is 1.1% of average load 0.120458 LDB: TIME 18299 LOAD: AVG 0.120458 MAX 0.172185 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 18299 LOAD: AVG 0.120458 MAX 0.172185 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 18299 LOAD: AVG 0.120458 MAX 0.172185 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 18299 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18299 PRESSURE: 6957000 170.097 15.0329 -17.3513 15.0327 -54.5768 -16.5789 -17.3521 -16.5811 145.227 GPRESSURE: 6957000 174.395 14.9947 -18.8022 20.5613 36.321 -2.70137 -73.8744 -7.70518 144.302 PRESSAVG: 6957000 25.631 5.35568 6.90785 5.35567 11.7052 -7.81948 6.90786 -7.81948 -22.7705 GPRESSAVG: 6957000 25.5094 5.57227 7.07609 5.33923 11.6101 -7.84124 7.33075 -7.50311 -22.8184 TIMING: 6957000 CPU: 18297.2, 0.00261648/step Wall: 18297.2, 0.00261648/step, 2.21165 hours remaining, 212.867188 MB of memory in use. ENERGY: 6957000 644.8746 1901.0190 1829.1220 106.6627 -213025.9552 18293.8714 0.0000 0.0000 34501.6503 -155748.7552 298.6834 -190250.4055 -155648.2970 299.2290 86.9158 118.3391 561002.9735 4.8552 4.7670 PRESSURE: 6958000 104.659 -64.2554 120.282 -64.2562 -60.3483 213.248 120.281 213.247 18.1569 GPRESSURE: 6958000 113.883 -85.0406 91.0144 -18.4126 -37.4236 236.824 85.0447 250.356 80.6805 PRESSAVG: 6958000 36.2856 -47.206 36.645 -47.206 -0.770699 8.47068 36.645 8.47067 -27.6533 GPRESSAVG: 6958000 35.9657 -47.9385 36.7946 -47.1239 -0.922068 8.61543 35.8962 8.47344 -27.4825 TIMING: 6958000 CPU: 18299.8, 0.0026001/step Wall: 18299.8, 0.0026001/step, 2.19708 hours remaining, 213.070312 MB of memory in use. ENERGY: 6958000 663.7879 1899.2328 1823.4238 104.0695 -212954.5337 18232.0385 0.0000 0.0000 34535.7651 -155696.2160 298.9788 -190231.9811 -155600.8158 299.4274 20.8224 52.3799 562475.5098 2.6205 2.5204 PRESSURE: 6959000 -76.5494 14.4387 -24.274 14.4384 -147.071 -59.8949 -24.2739 -59.8948 -178.731 GPRESSURE: 6959000 -44.9534 25.7891 -67.4715 74.5541 -106.695 -19.2779 -1.18097 -52.2251 -154.462 PRESSAVG: 6959000 40.5123 -13.2486 37.8312 -13.2486 -23.1941 17.6159 37.8312 17.616 18.8621 GPRESSAVG: 6959000 40.5659 -12.9378 37.6881 -13.1159 -22.9864 17.6085 37.9875 17.9488 18.5837 TIMING: 6959000 CPU: 18302.4, 0.00259812/step Wall: 18302.4, 0.00259812/step, 2.19469 hours remaining, 213.070312 MB of memory in use. ENERGY: 6959000 660.6090 1898.5144 1841.9326 105.4683 -213142.1914 18058.3794 0.0000 0.0000 34615.2613 -155962.0264 299.6670 -190577.2877 -155861.4475 299.3652 -134.1172 -102.0368 562055.9744 12.0601 12.0544 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6960000 WRITING COORDINATES TO RESTART FILE AT STEP 6960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6960000 131.06 116.295 -137.825 116.295 -255.242 -8.41749 -137.825 -8.41598 -188.741 GPRESSURE: 6960000 184.735 127.556 -40.1908 36.0591 -219.095 -1.07157 -117.682 -9.59866 -181.534 PRESSAVG: 6960000 11.5978 0.682997 9.28973 0.683018 -23.7253 -2.35423 9.28971 -2.35424 21.1627 GPRESSAVG: 6960000 11.6358 0.991226 9.53376 0.858949 -23.766 -1.90732 9.40517 -2.92259 21.4532 TIMING: 6960000 CPU: 18305, 0.00263003/step Wall: 18305, 0.00263003/step, 2.22091 hours remaining, 213.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6960000 653.7636 1915.4939 1823.4222 103.9698 -213027.9138 18113.8843 0.0000 0.0000 34535.6544 -155881.7257 298.9778 -190417.3801 -155789.4263 298.5781 -104.3080 -71.9648 563962.5705 3.0118 3.1077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6960000 LDB: ============= START OF LOAD BALANCING ============== 18309.1 LDB: ============== END OF LOAD BALANCING =============== 18309.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18309.1 LDB: ============= START OF LOAD BALANCING ============== 18309.4 LDB: Largest compute 5797 load 0.024777 is 20.6% of average load 0.120424 LDB: Average compute 0.001359 is 1.1% of average load 0.120424 LDB: TIME 18309.4 LOAD: AVG 0.120424 MAX 0.170092 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.281 MB LDB: TIME 18309.4 LOAD: AVG 0.120424 MAX 0.170092 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 18309.4 LOAD: AVG 0.120424 MAX 0.170092 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18309.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18309.4 PRESSURE: 6961000 63.6705 103.578 75.4554 103.577 154.233 -165.206 75.4545 -165.206 26.9263 GPRESSURE: 6961000 149.435 47.3196 98.9893 120.761 168.446 -140.605 127.094 -138.495 33.9895 PRESSAVG: 6961000 9.83537 28.7334 -1.3203 28.7334 -28.1837 -4.93825 -1.3203 -4.93823 18.8441 GPRESSAVG: 6961000 9.95298 28.4605 -1.22253 28.4757 -28.0896 -5.07695 -1.72476 -4.6322 18.8928 TIMING: 6961000 CPU: 18307.6, 0.00261829/step Wall: 18307.6, 0.00261829/step, 2.21027 hours remaining, 210.687500 MB of memory in use. ENERGY: 6961000 596.9908 1924.0127 1848.4498 129.2443 -213131.5220 18433.6978 0.0000 0.0000 34596.2001 -155602.9265 299.5020 -190199.1266 -155507.2607 299.1923 81.6101 117.2902 562962.4333 0.1653 0.2520 PRESSURE: 6962000 133.787 72.1263 44.7294 72.1277 95.8893 -48.4718 44.7297 -48.4717 -511.828 GPRESSURE: 6962000 174.885 110.836 19.5342 104.781 107.651 -52.6236 1.95815 -62.032 -457.972 PRESSAVG: 6962000 25.2892 35.4975 -11.1641 35.4974 5.66304 -19.8483 -11.1641 -19.8484 -14.2802 GPRESSAVG: 6962000 25.6171 35.5235 -11.2502 35.5453 5.27671 -20.2706 -10.9286 -19.9465 -14.3692 TIMING: 6962000 CPU: 18310.2, 0.00260306/step Wall: 18310.2, 0.00260306/step, 2.1967 hours remaining, 210.886719 MB of memory in use. ENERGY: 6962000 630.0517 1904.6548 1819.2852 111.6926 -212339.6402 17972.5018 0.0000 0.0000 34465.3880 -155436.0661 298.3695 -189901.4541 -155343.8408 299.3799 -94.0505 -58.4788 564517.9928 5.5573 5.5082 PRESSURE: 6963000 81.8383 41.701 68.4739 41.7015 -142.603 26.9461 68.4747 26.9472 -77.3662 GPRESSURE: 6963000 77.8418 34.141 32.5745 17.2587 -79.9222 -29.0798 84.1258 111.315 -24.1117 PRESSAVG: 6963000 -15.6192 -8.82612 -18.1113 -8.82613 27.6738 -11.3503 -18.1113 -11.3504 -21.6863 GPRESSAVG: 6963000 -16.0105 -8.30924 -18.5295 -8.52692 28.0123 -10.6535 -17.8739 -11.2527 -21.4577 TIMING: 6963000 CPU: 18312.8, 0.0026005/step Wall: 18312.8, 0.0026005/step, 2.19381 hours remaining, 210.886719 MB of memory in use. ENERGY: 6963000 637.6369 1859.2336 1838.3548 107.0531 -212844.8321 18036.8057 0.0000 0.0000 34865.2187 -155500.5291 301.8309 -190365.7479 -155406.7314 300.0747 -46.0437 -8.7307 562634.1759 -3.2106 -3.1519 PRESSURE: 6964000 -80.8427 -42.6465 -35.8414 -42.6474 73.2429 -223.884 -35.8426 -223.885 -246.904 GPRESSURE: 6964000 -37.1671 -57.4053 -88.5113 11.6345 124.133 -245.411 5.7337 -210.908 -238.312 PRESSAVG: 6964000 -14.6687 -2.06552 -30.3581 -2.06554 12.5939 21.2921 -30.3581 21.2921 5.89122 GPRESSAVG: 6964000 -14.4273 -2.64572 -29.9423 -1.81904 12.2083 21.1491 -30.3709 20.6279 5.83365 TIMING: 6964000 CPU: 18315.4, 0.00260106/step Wall: 18315.4, 0.00260106/step, 2.19356 hours remaining, 210.886719 MB of memory in use. ENERGY: 6964000 650.8505 1906.5121 1830.8543 101.2424 -212217.5032 17803.7325 0.0000 0.0000 34548.1011 -155376.2103 299.0856 -189924.3114 -155292.4002 300.2403 -84.8346 -50.4486 561718.7765 1.2721 1.2049 LDB: ============= START OF LOAD BALANCING ============== 18319.6 LDB: ============== END OF LOAD BALANCING =============== 18319.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18319.6 LDB: ============= START OF LOAD BALANCING ============== 18319.8 LDB: Largest compute 5798 load 0.023434 is 19.5% of average load 0.120346 LDB: Average compute 0.001361 is 1.1% of average load 0.120346 LDB: TIME 18319.8 LOAD: AVG 0.120346 MAX 0.168949 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 18319.8 LOAD: AVG 0.120346 MAX 0.168949 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: TIME 18319.8 LOAD: AVG 0.120346 MAX 0.168949 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18319.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18319.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6965000 WRITING COORDINATES TO RESTART FILE AT STEP 6965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6965000 107.631 -63.3478 111.616 -63.3483 352.977 103.853 111.616 103.853 91.7604 GPRESSURE: 6965000 233.575 -101.146 131.077 -62.4916 322.794 41.0669 39.6364 52.5909 77.3246 PRESSAVG: 6965000 -23.8581 -16.0397 3.38956 -16.0397 4.30468 -7.36667 3.38957 -7.3667 16.5951 GPRESSAVG: 6965000 -23.7766 -15.6223 3.3807 -16.8437 4.26181 -7.36894 3.21938 -6.89748 16.6135 TIMING: 6965000 CPU: 18318.1, 0.0026283/step Wall: 18318.1, 0.0026283/step, 2.21581 hours remaining, 210.949219 MB of memory in use. ENERGY: 6965000 618.8210 1905.9987 1846.2142 114.9196 -212803.3943 18151.5426 0.0000 0.0000 34830.3246 -155335.5736 301.5288 -190165.8981 -155239.5436 300.0697 184.1229 211.2313 560705.9088 -0.9861 -0.9671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6965000 PRESSURE: 6966000 382.469 -77.3933 -21.4633 -77.3944 -23.9075 21.121 -21.4624 21.1211 45.5642 GPRESSURE: 6966000 384.872 21.0686 14.7681 -180.402 58.7576 18.1021 -74.876 -103.012 51.0188 PRESSAVG: 6966000 35.9468 44.4782 -14.9549 44.4782 18.7095 20.054 -14.9549 20.054 -42.773 GPRESSAVG: 6966000 35.9805 44.5584 -15.2654 44.9871 18.8736 19.9741 -15.3184 19.8112 -42.6363 TIMING: 6966000 CPU: 18320.7, 0.00260535/step Wall: 18320.7, 0.00260535/step, 2.19573 hours remaining, 210.949219 MB of memory in use. ENERGY: 6966000 634.2860 1852.3542 1825.1387 113.9147 -212782.6370 18337.6320 0.0000 0.0000 34653.7565 -155365.5549 300.0002 -190019.3114 -155270.7715 300.3992 134.7086 164.8828 562130.3073 3.9611 4.0726 PRESSURE: 6967000 -8.96102 91.9873 57.1417 91.9886 7.55601 -38.5602 57.1423 -38.5585 61.7783 GPRESSURE: 6967000 50.3251 47.7481 21.4224 130.431 2.26882 -178.556 78.6637 -46.945 90.5997 PRESSAVG: 6967000 32.4241 3.84054 -9.34163 3.84052 1.59835 1.12427 -9.34162 1.12427 -17.5463 GPRESSAVG: 6967000 32.7142 3.81236 -9.11986 3.50127 1.4464 1.03756 -8.71882 1.39415 -17.5131 TIMING: 6967000 CPU: 18323.3, 0.00260439/step Wall: 18323.3, 0.00260439/step, 2.1942 hours remaining, 210.949219 MB of memory in use. ENERGY: 6967000 630.9650 1941.0441 1818.7312 106.5948 -213198.3781 18233.2069 0.0000 0.0000 34776.1029 -155691.7330 301.0594 -190467.8359 -155601.4580 300.0495 20.1244 47.7312 561483.6151 5.4920 5.5491 PRESSURE: 6968000 -46.7957 -168.427 -48.3741 -168.428 -52.5187 110.463 -48.3747 110.462 123.346 GPRESSURE: 6968000 -16.7153 -124.883 -7.98499 -138.838 -22.0995 14.9123 -3.52923 111.815 161.551 PRESSAVG: 6968000 21.393 32.2555 15.3921 32.2555 -22.5512 9.54746 15.3921 9.54741 -12.066 GPRESSAVG: 6968000 21.2887 32.2613 15.1711 32.3036 -22.6497 9.75884 14.9774 9.54488 -11.9655 TIMING: 6968000 CPU: 18325.9, 0.00260074/step Wall: 18325.9, 0.00260074/step, 2.1904 hours remaining, 210.949219 MB of memory in use. ENERGY: 6968000 610.5870 1889.1736 1829.6127 115.9276 -212494.1049 18014.4603 0.0000 0.0000 34672.4183 -155361.9254 300.1618 -190034.3436 -155265.0152 299.6069 8.0104 40.9119 562043.8508 -4.4081 -4.4421 LDB: ============= START OF LOAD BALANCING ============== 18330 LDB: ============== END OF LOAD BALANCING =============== 18330 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18330 LDB: ============= START OF LOAD BALANCING ============== 18330.3 LDB: Largest compute 5797 load 0.023810 is 19.8% of average load 0.120435 LDB: Average compute 0.001363 is 1.1% of average load 0.120435 LDB: TIME 18330.3 LOAD: AVG 0.120435 MAX 0.171879 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 18330.3 LOAD: AVG 0.120435 MAX 0.171879 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: TIME 18330.3 LOAD: AVG 0.120435 MAX 0.171879 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18330.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18330.3 PRESSURE: 6969000 -50.7481 -114.793 -47.8566 -114.793 12.7029 -75.9802 -47.8571 -75.9792 -169.499 GPRESSURE: 6969000 34.6471 -64.8189 -107.471 -31.7054 -21.9965 -31.9226 -59.7489 -71.8994 -116.349 PRESSAVG: 6969000 -20.9959 -14.2776 32.0995 -14.2776 -6.63906 -13.8119 32.0995 -13.8119 37.1077 GPRESSAVG: 6969000 -21.2249 -14.1356 32.2745 -14.1691 -6.39851 -14.2285 32.1142 -13.7512 37.0046 TIMING: 6969000 CPU: 18328.5, 0.00261256/step Wall: 18328.5, 0.00261256/step, 2.19963 hours remaining, 212.292969 MB of memory in use. ENERGY: 6969000 665.7600 1938.5794 1831.5592 114.1677 -212802.3101 18147.1724 0.0000 0.0000 34534.5506 -155570.5208 298.9683 -190105.0714 -155471.6351 299.7842 -69.1816 -34.5661 564495.2991 3.1576 3.1270 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6970000 WRITING COORDINATES TO RESTART FILE AT STEP 6970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6970000 75.2746 113.286 45.8245 113.286 -63.9553 131.683 45.8237 131.684 -138.806 GPRESSURE: 6970000 77.8151 79.9481 79.9972 72.9931 -32.6967 170.049 28.1795 206.805 -81.8183 PRESSAVG: 6970000 13.0372 5.49807 -9.21912 5.49808 16.0074 -11.4146 -9.21907 -11.4146 -11.6639 GPRESSAVG: 6970000 13.1442 5.39246 -9.36154 5.50808 16.1072 -10.9585 -9.36311 -11.7479 -11.7642 TIMING: 6970000 CPU: 18331.3, 0.00278732/step Wall: 18331.3, 0.00278732/step, 2.34599 hours remaining, 212.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6970000 625.0206 1901.4147 1823.8930 104.6558 -213171.5046 18245.1018 0.0000 0.0000 34706.0589 -155765.3598 300.4530 -190471.4187 -155666.3889 299.7986 -42.4956 -12.2333 561734.2194 5.7935 5.8290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6970000 PRESSURE: 6971000 43.69 -75.6159 51.9813 -75.6157 -6.32633 -87.9474 51.9814 -87.9472 -69.6521 GPRESSURE: 6971000 105.767 -122.01 20.5226 -40.348 40.1357 -89.9565 83.7828 -116.816 -70.3273 PRESSAVG: 6971000 -3.03426 -22.8637 -7.21228 -22.8637 -31.8024 -3.76379 -7.21228 -3.76378 37.5787 GPRESSAVG: 6971000 -2.94343 -23.3152 -7.23634 -22.9379 -32.0222 -3.85882 -7.37274 -3.54845 37.7089 TIMING: 6971000 CPU: 18333.9, 0.00260262/step Wall: 18333.9, 0.00260262/step, 2.18982 hours remaining, 212.753906 MB of memory in use. ENERGY: 6971000 649.7819 1847.7347 1840.0595 114.3042 -213360.5955 18264.2692 0.0000 0.0000 34539.3778 -156105.0681 299.0100 -190644.4460 -156009.1243 299.1850 -10.7628 25.1917 562432.5336 0.9140 0.9144 PRESSURE: 6972000 -41.4136 47.3789 49.4037 47.3774 -167.163 -47.7034 49.4034 -47.7027 -220.031 GPRESSURE: 6972000 -25.2676 157.734 87.7669 -53.1775 -101.682 -22.682 26.7883 -87.4745 -195.343 PRESSAVG: 6972000 -9.45953 -15.3955 -6.58928 -15.3955 -10.0714 -23.6494 -6.5893 -23.6494 12.6038 GPRESSAVG: 6972000 -9.61094 -15.2199 -6.76471 -15.2178 -10.2061 -23.5955 -6.10434 -23.5998 12.7151 TIMING: 6972000 CPU: 18336.5, 0.00260449/step Wall: 18336.5, 0.00260449/step, 2.19066 hours remaining, 212.753906 MB of memory in use. ENERGY: 6972000 644.4547 1809.2406 1835.2514 120.5883 -213017.4002 18040.4494 0.0000 0.0000 34379.3598 -156188.0560 297.6248 -190567.4158 -156090.1463 298.0251 -142.8693 -107.4307 560776.1762 -2.3091 -2.3673 LDB: ============= START OF LOAD BALANCING ============== 18340.6 LDB: ============== END OF LOAD BALANCING =============== 18340.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18340.6 LDB: ============= START OF LOAD BALANCING ============== 18340.9 LDB: Largest compute 5797 load 0.023158 is 19.2% of average load 0.120451 LDB: Average compute 0.001353 is 1.1% of average load 0.120451 LDB: TIME 18340.9 LOAD: AVG 0.120451 MAX 0.175078 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 18340.9 LOAD: AVG 0.120451 MAX 0.175078 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 18340.9 LOAD: AVG 0.120451 MAX 0.175078 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 18340.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18340.9 PRESSURE: 6973000 -226.437 -12.3935 -99.5645 -12.3923 92.7594 -163.401 -99.5624 -163.403 96.6224 GPRESSURE: 6973000 -130.748 -39.4708 -63.9872 -27.4336 86.2064 -160.559 -1.19169 -75.5393 100.704 PRESSAVG: 6973000 -12.8597 5.82428 12.4814 5.8243 20.4251 -38.6393 12.4814 -38.6394 4.79575 GPRESSAVG: 6973000 -12.705 6.07286 12.7819 5.87764 20.4858 -38.6097 12.3242 -38.8139 4.69651 TIMING: 6973000 CPU: 18339.1, 0.00261281/step Wall: 18339.1, 0.00261281/step, 2.19693 hours remaining, 210.246094 MB of memory in use. ENERGY: 6973000 616.0692 1895.7079 1846.7695 103.2445 -212974.9110 18226.2809 0.0000 0.0000 34398.5554 -155888.2835 297.7909 -190286.8389 -155786.3719 298.1505 -12.3517 18.7208 563214.2730 4.1204 4.1591 PRESSURE: 6974000 -285.567 -4.582 48.2551 -4.5829 -461.738 -75.6789 48.2556 -75.6795 -280.973 GPRESSURE: 6974000 -207.408 -30.5187 -1.30975 -27.9784 -382.035 -0.413992 108.274 -160.931 -330.059 PRESSAVG: 6974000 19.9028 -1.62335 -13.3983 -1.62336 -29.7872 -3.18813 -13.3983 -3.18818 26.9963 GPRESSAVG: 6974000 19.4889 -1.88635 -13.3612 -1.33311 -29.6277 -3.00075 -13.6362 -3.05817 26.9959 TIMING: 6974000 CPU: 18341.7, 0.00260069/step Wall: 18341.7, 0.00260069/step, 2.18602 hours remaining, 210.449219 MB of memory in use. ENERGY: 6974000 662.7488 1883.7798 1848.9426 108.7950 -212500.1489 17746.9158 0.0000 0.0000 34471.3798 -155777.5872 298.4214 -190248.9669 -155684.5726 298.9967 -342.7593 -306.5006 564049.9737 5.7039 5.6190 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6975000 WRITING COORDINATES TO RESTART FILE AT STEP 6975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6975000 -104.275 -10.144 -140.221 -10.1453 91.4509 24.2181 -140.222 24.2186 244.731 GPRESSURE: 6975000 -101.92 -17.0259 -139.363 51.2951 77.7027 -126.931 -117.935 151.095 356.346 PRESSAVG: 6975000 -14.9364 31.8737 -8.31872 31.8738 15.2796 -7.95565 -8.31874 -7.95566 -2.38909 GPRESSAVG: 6975000 -14.8729 32.1628 -8.22111 31.525 14.9992 -8.34878 -8.56123 -7.59292 -2.22775 TIMING: 6975000 CPU: 18344.3, 0.00262958/step Wall: 18344.3, 0.00262958/step, 2.20958 hours remaining, 210.449219 MB of memory in use. ENERGY: 6975000 643.2849 1878.5576 1832.2466 114.0525 -213109.4761 18418.1995 0.0000 0.0000 34515.4614 -155707.6735 298.8030 -190223.1349 -155612.8815 299.1481 77.3022 110.7096 561360.5450 -0.6820 -0.7005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6975000 PRESSURE: 6976000 -165.983 -102.624 -123.016 -102.624 -291.589 -200.708 -123.016 -200.706 -458.246 GPRESSURE: 6976000 -164.188 -97.6256 -157.722 -151.206 -214.822 -142.852 -45.3492 -123.07 -444.31 PRESSAVG: 6976000 12.5476 -12.3513 1.94988 -12.3513 -5.60663 14.3462 1.94988 14.3462 -6.12494 GPRESSAVG: 6976000 12.6473 -13.0587 1.80596 -12.2602 -5.73644 14.638 2.2699 13.8314 -6.27665 TIMING: 6976000 CPU: 18346.9, 0.00260317/step Wall: 18346.9, 0.00260317/step, 2.18666 hours remaining, 210.449219 MB of memory in use. ENERGY: 6976000 656.8623 1925.6358 1839.6513 102.2474 -212484.6423 17744.4960 0.0000 0.0000 34639.0493 -155576.7002 299.8729 -190215.7494 -155477.8617 298.7724 -305.2725 -274.4399 563938.0348 0.2720 0.2114 LDB: ============= START OF LOAD BALANCING ============== 18351.1 LDB: ============== END OF LOAD BALANCING =============== 18351.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18351.1 LDB: ============= START OF LOAD BALANCING ============== 18351.3 LDB: Largest compute 5798 load 0.023149 is 19.2% of average load 0.120492 LDB: Average compute 0.001356 is 1.1% of average load 0.120492 LDB: TIME 18351.3 LOAD: AVG 0.120492 MAX 0.17153 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 18351.3 LOAD: AVG 0.120492 MAX 0.17153 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.867 MB LDB: TIME 18351.3 LOAD: AVG 0.120492 MAX 0.17153 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.867 MB LDB: ============== END OF LOAD BALANCING =============== 18351.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18351.3 PRESSURE: 6977000 -149.735 40.7526 118.471 40.7516 -158.989 -44.7349 118.471 -44.7336 -165.597 GPRESSURE: 6977000 -123.49 26.4362 97.0654 64.8014 -146.514 -142.875 72.618 -9.60463 -100.18 PRESSAVG: 6977000 -18.6603 1.49085 20.8862 1.4909 20.4356 25.1754 20.8862 25.1755 21.0453 GPRESSAVG: 6977000 -18.7595 1.89323 20.6866 1.72404 20.5558 25.0032 20.853 25.3618 21.0655 TIMING: 6977000 CPU: 18349.5, 0.00261462/step Wall: 18349.5, 0.00261462/step, 2.19556 hours remaining, 210.757812 MB of memory in use. ENERGY: 6977000 635.2385 1877.9271 1858.3466 119.5962 -212883.3224 18029.5756 0.0000 0.0000 34645.6829 -155716.9554 299.9303 -190362.6384 -155621.1170 299.3175 -158.1067 -123.3948 561941.9618 7.6069 7.6206 PRESSURE: 6978000 61.2083 5.0391 -42.5286 5.03901 -54.7727 142.877 -42.5276 142.876 -174.356 GPRESSURE: 6978000 45.8683 -46.6652 -20.933 -41.7512 4.42359 142.255 21.1211 55.9913 -123.781 PRESSAVG: 6978000 8.75011 -29.7335 1.07984 -29.7334 13.7563 1.10668 1.07985 1.10669 -25.8633 GPRESSAVG: 6978000 8.81964 -29.7439 1.11255 -29.6094 13.9228 1.58053 1.1886 1.15935 -25.9195 TIMING: 6978000 CPU: 18352.1, 0.00260117/step Wall: 18352.1, 0.00260117/step, 2.18354 hours remaining, 210.757812 MB of memory in use. ENERGY: 6978000 641.1002 1896.1653 1802.8827 98.3844 -212972.2000 18122.4359 0.0000 0.0000 34538.9395 -155872.2921 299.0063 -190411.2315 -155780.5804 299.0222 -55.9734 -24.4965 563156.6853 -1.1190 -1.0590 PRESSURE: 6979000 -164.678 -19.7523 89.0526 -19.752 -276.742 -75.1365 89.0515 -75.1357 -320.666 GPRESSURE: 6979000 -164.934 -51.2739 111.465 -16.6448 -196.061 30.5323 64.2193 -129.01 -298.2 PRESSAVG: 6979000 -41.6926 19.609 -2.4622 19.609 32.5818 23.767 -2.46221 23.7669 -8.02718 GPRESSAVG: 6979000 -41.7717 19.5957 -2.39327 19.6226 32.4909 23.5534 -2.56476 23.7109 -7.86425 TIMING: 6979000 CPU: 18354.7, 0.00260108/step Wall: 18354.7, 0.00260108/step, 2.18274 hours remaining, 210.757812 MB of memory in use. ENERGY: 6979000 631.7498 1847.8182 1807.5976 109.1822 -212151.9333 17636.8667 0.0000 0.0000 34352.0343 -155766.6845 297.3882 -190118.7188 -155667.8213 298.2440 -254.0286 -219.7314 562515.3644 -5.7127 -5.7150 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6980000 WRITING COORDINATES TO RESTART FILE AT STEP 6980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6980000 113.066 25.7981 63.2768 25.7978 84.0451 -43.2986 63.2772 -43.2981 -48.0723 GPRESSURE: 6980000 91.1046 -39.2775 93.8576 18.4503 173.036 -13.3174 83.3833 -35.2947 1.23223 PRESSAVG: 6980000 -3.89953 1.69998 45.7708 1.69997 27.4323 -30.3698 45.7708 -30.3698 -21.7663 GPRESSAVG: 6980000 -3.71512 1.12828 45.7276 1.58402 27.1916 -30.3837 45.9798 -30.1155 -21.7412 TIMING: 6980000 CPU: 18358.5, 0.00378708/step Wall: 18358.5, 0.00378708/step, 3.17694 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6980000 661.4045 1888.1420 1827.1391 109.3954 -213025.6453 18256.8216 0.0000 0.0000 34474.1047 -155808.6379 298.4450 -190282.7426 -155704.6990 299.0215 49.6795 88.4575 561586.7300 0.5888 0.5784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6980000 WRITING VELOCITIES TO RESTART FILE AT STEP 6980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18362.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18362.7 LDB: =============== DONE WITH MIGRATION ================ 18362.7 LDB: ============= START OF LOAD BALANCING ============== 18362.9 LDB: Largest compute 5797 load 0.023215 is 19.3% of average load 0.120499 LDB: Average compute 0.001358 is 1.1% of average load 0.120499 LDB: TIME 18362.9 LOAD: AVG 0.120499 MAX 0.173056 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 18362.9 LOAD: AVG 0.120499 MAX 0.173056 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 18362.9 LOAD: AVG 0.120499 MAX 0.173056 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18362.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18362.9 PRESSURE: 6981000 -206.988 -76.6203 -76.3719 -76.6202 -79.4503 61.125 -76.3716 61.1251 -303.069 GPRESSURE: 6981000 -202.728 -157.866 -84.5093 -51.5886 -18.7117 93.4665 -114.027 124.982 -275.625 PRESSAVG: 6981000 -9.93242 -24.7873 7.68575 -24.7873 4.67051 -26.9179 7.68575 -26.918 -8.90527 GPRESSAVG: 6981000 -10.1452 -24.5181 7.86417 -24.5797 4.63336 -26.7941 7.14442 -26.9461 -8.67224 TIMING: 6981000 CPU: 18361.2, 0.00262973/step Wall: 18361.2, 0.00262973/step, 2.20532 hours remaining, 210.617188 MB of memory in use. ENERGY: 6981000 637.9138 1876.6834 1838.4143 112.3931 -212988.1712 17999.8776 0.0000 0.0000 34581.7011 -155941.1877 299.3764 -190522.8888 -155842.1173 298.9267 -196.5023 -165.6881 562621.8369 -4.7224 -4.7280 PRESSURE: 6982000 -269.138 3.11779 -34.6389 3.11836 27.29 45.211 -34.6407 45.2096 -320.378 GPRESSURE: 6982000 -210.175 17.5554 -21.4043 22.6376 68.3367 0.977762 -65.8238 88.0224 -314.687 PRESSAVG: 6982000 -30.1299 -2.77574 -27.7564 -2.77576 -10.4139 2.69551 -27.7564 2.69552 39.8713 GPRESSAVG: 6982000 -29.8762 -2.89038 -28.1481 -3.15535 -10.5918 2.78503 -27.608 2.78133 39.6925 TIMING: 6982000 CPU: 18363.8, 0.00261081/step Wall: 18363.8, 0.00261081/step, 2.18873 hours remaining, 210.820312 MB of memory in use. ENERGY: 6982000 651.5621 1907.9819 1815.0372 114.1839 -212447.9012 17943.4139 0.0000 0.0000 34609.3948 -155406.3275 299.6162 -190015.7223 -155308.8781 299.1550 -187.4086 -152.1751 563255.0116 -0.2242 -0.2585 PRESSURE: 6983000 -288.927 -108.042 102.382 -108.041 -30.4449 63.7276 102.381 63.7285 -57.5605 GPRESSURE: 6983000 -252.453 -83.941 93.9629 -130.013 -3.99383 135.087 123.11 -51.8567 -21.8362 PRESSAVG: 6983000 -23.3207 3.08449 -16.5551 3.08449 26.0036 -4.65879 -16.5551 -4.65878 -1.56167 GPRESSAVG: 6983000 -23.5999 3.31281 -16.3641 3.16358 26.0762 -4.26551 -16.1711 -5.1641 -1.44889 TIMING: 6983000 CPU: 18366.4, 0.00261769/step Wall: 18366.4, 0.00261769/step, 2.19377 hours remaining, 210.820312 MB of memory in use. ENERGY: 6983000 636.2657 1894.8738 1839.4601 110.6141 -212493.9332 17893.9322 0.0000 0.0000 34741.5399 -155377.2475 300.7602 -190118.7874 -155278.6867 300.2878 -125.6442 -92.7610 562244.8241 0.3738 0.3425 PRESSURE: 6984000 -56.2285 -76.5723 55.8985 -76.5726 -259.545 111.923 55.8975 111.922 -266.285 GPRESSURE: 6984000 -51.8913 -129.118 131.199 -99.0994 -282.48 99.8497 63.0065 128.475 -177.153 PRESSAVG: 6984000 -13.1921 -21.1342 9.72581 -21.1342 -30.5477 11.8696 9.72579 11.8695 24.1252 GPRESSAVG: 6984000 -13.2077 -21.1918 9.68205 -21.3892 -30.5448 11.306 10.0611 12.3243 23.99 TIMING: 6984000 CPU: 18369, 0.00261195/step Wall: 18369, 0.00261195/step, 2.18823 hours remaining, 210.820312 MB of memory in use. ENERGY: 6984000 633.8298 1910.4676 1833.6014 109.7437 -212308.8073 17786.7193 0.0000 0.0000 34943.0532 -155091.3923 302.5047 -190034.4454 -155001.6579 300.4655 -194.0195 -170.5082 564093.3413 -6.5382 -6.5875 LDB: ============= START OF LOAD BALANCING ============== 18373.1 LDB: ============== END OF LOAD BALANCING =============== 18373.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18373.1 LDB: ============= START OF LOAD BALANCING ============== 18373.4 LDB: Largest compute 5797 load 0.024263 is 20.2% of average load 0.120367 LDB: Average compute 0.001362 is 1.1% of average load 0.120367 LDB: TIME 18373.4 LOAD: AVG 0.120367 MAX 0.171766 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 18373.4 LOAD: AVG 0.120367 MAX 0.171766 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 18373.4 LOAD: AVG 0.120367 MAX 0.171766 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: ============== END OF LOAD BALANCING =============== 18373.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18373.4 PRESSURE: 6985000 -109.987 -170.27 3.40726 -170.27 -72.3059 -97.3954 3.40744 -97.3946 -324.543 GPRESSURE: 6985000 -62.2859 -171.46 61.9051 -176.53 -93.5105 27.8344 -80.1343 -176.335 -263.635 PRESSAVG: 6985000 -2.66809 2.4963 37.3784 2.49628 1.01714 -16.3437 37.3784 -16.3437 0.0126646 GPRESSAVG: 6985000 -2.60951 2.51245 37.4645 2.90904 1.01629 -16.4057 37.155 -16.1142 0.379011 TIMING: 6985000 CPU: 18371.6, 0.00261869/step Wall: 18371.6, 0.00261869/step, 2.19315 hours remaining, 211.187500 MB of memory in use. ENERGY: 6985000 649.8648 1909.3097 1876.9316 102.6385 -212242.8123 17850.3906 0.0000 0.0000 34614.3678 -155239.3093 299.6592 -189853.6771 -155146.2916 300.6169 -168.9453 -139.8104 561866.9325 -0.5461 -0.4047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6985000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6985000 WRITING COORDINATES TO RESTART FILE AT STEP 6985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6986000 18.528 -79.0778 -12.8236 -79.0781 -92.8709 141.21 -12.8236 141.209 -189.585 GPRESSURE: 6986000 -55.8145 -26.0482 82.6513 -96.981 -2.01657 90.9276 -21.2656 151.643 -113.278 PRESSAVG: 6986000 -0.0491724 -4.07693 24.1543 -4.07691 7.42853 35.5958 24.1543 35.5958 -5.19404 GPRESSAVG: 6986000 0.194371 -3.79724 23.8773 -4.13926 7.3128 35.5453 24.1921 35.4719 -5.08509 TIMING: 6986000 CPU: 18374.3, 0.00266346/step Wall: 18374.3, 0.00266346/step, 2.22991 hours remaining, 211.390625 MB of memory in use. ENERGY: 6986000 644.0108 1904.3038 1847.2798 103.3707 -212609.7637 18019.6495 0.0000 0.0000 34870.1505 -155220.9987 301.8736 -190091.1492 -155125.7172 301.0181 -87.9761 -57.0363 561769.1315 0.7284 0.8074 PRESSURE: 6987000 90.006 39.4369 -35.0262 39.4367 39.5378 186.542 -35.0272 186.54 75.9901 GPRESSURE: 6987000 124.651 93.8633 -11.1494 61.4042 86.4853 143.441 -64.8528 119.406 100.442 PRESSAVG: 6987000 -24.1595 -6.9892 6.35097 -6.98925 33.3194 3.68809 6.35095 3.68808 -0.46791 GPRESSAVG: 6987000 -24.0753 -6.99026 6.67582 -7.18217 33.7704 3.59561 6.20942 3.76118 -0.759177 TIMING: 6987000 CPU: 18376.9, 0.0026073/step Wall: 18376.9, 0.0026073/step, 2.18216 hours remaining, 211.390625 MB of memory in use. ENERGY: 6987000 594.5978 1923.6489 1814.8940 114.1834 -212680.4523 18072.5729 0.0000 0.0000 34417.3531 -155743.2023 297.9537 -190160.5553 -155647.2337 299.8823 68.5113 103.8596 561238.9628 2.8974 2.9786 PRESSURE: 6988000 -59.8991 -63.5785 -2.33971 -63.5777 -296.014 -1.81018 -2.34008 -1.80984 84.344 GPRESSURE: 6988000 -44.8817 -151.108 -64.5731 19.2638 -250.715 -17.8838 55.9669 35.9534 112.152 PRESSAVG: 6988000 1.65386 11.81 -23.3674 11.81 21.4518 12.2341 -23.3674 12.2341 -6.57526 GPRESSAVG: 6988000 1.75667 11.5282 -23.1668 12.0044 21.4393 12.1198 -23.6256 12.2915 -6.46188 TIMING: 6988000 CPU: 18379.5, 0.0026036/step Wall: 18379.5, 0.0026036/step, 2.17834 hours remaining, 211.390625 MB of memory in use. ENERGY: 6988000 632.7201 1910.2202 1854.1453 101.9536 -212899.2699 18088.4757 0.0000 0.0000 34757.9065 -155553.8486 300.9019 -190311.7551 -155451.2350 299.7794 -90.5232 -61.1483 561856.4509 5.5101 5.5780 LDB: ============= START OF LOAD BALANCING ============== 18383.6 LDB: ============== END OF LOAD BALANCING =============== 18383.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18383.6 LDB: ============= START OF LOAD BALANCING ============== 18383.9 LDB: Largest compute 5797 load 0.022975 is 19.1% of average load 0.120380 LDB: Average compute 0.001359 is 1.1% of average load 0.120380 LDB: TIME 18383.9 LOAD: AVG 0.12038 MAX 0.171526 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.062 MB LDB: TIME 18383.9 LOAD: AVG 0.12038 MAX 0.171526 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.062 MB LDB: TIME 18383.9 LOAD: AVG 0.12038 MAX 0.171526 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.062 MB LDB: ============== END OF LOAD BALANCING =============== 18383.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18383.9 PRESSURE: 6989000 -201.867 -61.1065 29.8146 -61.1067 100.447 -77.5515 29.8142 -77.5517 -18.706 GPRESSURE: 6989000 -185.019 -32.4688 26.5494 -90.1822 177.882 -17.7779 43.1429 -107.626 -26.1006 PRESSAVG: 6989000 -15.547 15.6199 -9.37223 15.6199 15.4098 -27.0406 -9.3722 -27.0406 12.3382 GPRESSAVG: 6989000 -15.8795 15.8943 -9.32576 15.4492 15.4481 -26.8058 -9.17589 -27.101 12.452 TIMING: 6989000 CPU: 18382.1, 0.00261512/step Wall: 18382.1, 0.00261512/step, 2.18725 hours remaining, 210.222656 MB of memory in use. ENERGY: 6989000 639.8011 1856.5820 1847.5778 111.3492 -212581.8839 18223.6355 0.0000 0.0000 34551.8798 -155351.0584 299.1183 -189902.9382 -155247.3775 299.7431 -40.0419 -11.0792 562945.2425 4.0670 4.0068 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6990000 WRITING COORDINATES TO RESTART FILE AT STEP 6990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6990000 217.338 5.14077 161.836 5.14061 -108.63 -45.105 161.836 -45.105 -72.3406 GPRESSURE: 6990000 276.293 133.841 100.642 -106.241 -49.9943 -110.617 146.556 -67.6351 -94.2075 PRESSAVG: 6990000 -11.5081 -30.6633 3.65452 -30.6633 4.79067 14.5808 3.65455 14.5808 6.76035 GPRESSAVG: 6990000 -11.1784 -30.0402 3.14149 -30.7914 4.72956 14.4509 3.77582 14.1414 6.44907 TIMING: 6990000 CPU: 18384.7, 0.00264546/step Wall: 18384.7, 0.00264546/step, 2.2119 hours remaining, 210.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6990000 638.6569 1841.7624 1831.7093 108.8610 -212934.2687 18235.7816 0.0000 0.0000 34579.9716 -155697.5258 299.3615 -190277.4974 -155601.1582 299.8823 12.1226 44.0305 562326.0534 0.0143 0.0001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6990000 PRESSURE: 6991000 218.637 16.875 21.3656 16.8739 134.876 -7.1823 21.3671 -7.18185 -72.4177 GPRESSURE: 6991000 280.788 87.5703 13.3068 17.3597 162.368 27.0837 19.8413 1.31396 -53.817 PRESSAVG: 6991000 37.3876 -13.1206 -8.13026 -13.1206 1.96973 16.6743 -8.13025 16.6743 -21.8365 GPRESSAVG: 6991000 37.253 -13.877 -8.09203 -12.7816 2.14163 16.9668 -8.06456 16.7537 -21.7763 TIMING: 6991000 CPU: 18387.3, 0.0026003/step Wall: 18387.3, 0.0026003/step, 2.17342 hours remaining, 210.222656 MB of memory in use. ENERGY: 6991000 644.3463 1876.9670 1831.1032 113.6600 -212908.7538 18155.3208 0.0000 0.0000 34653.1847 -155634.1718 299.9953 -190287.3564 -155534.8902 299.5539 93.6984 129.7796 562233.0400 5.8403 5.8728 PRESSURE: 6992000 243.724 -40.4445 17.6616 -40.4449 255.391 25.2019 17.6616 25.2014 -128.357 GPRESSURE: 6992000 207.082 -21.5727 119.165 -52.7801 311.369 -97.0619 -64.7459 63.8039 -50.2742 PRESSAVG: 6992000 22.2799 14.8751 41.211 14.875 14.773 -14.8038 41.211 -14.8039 -27.3396 GPRESSAVG: 6992000 22.147 14.9915 41.5934 14.7108 14.6069 -14.7437 40.7454 -14.6609 -27.2389 TIMING: 6992000 CPU: 18389.9, 0.00260098/step Wall: 18389.9, 0.00260098/step, 2.17326 hours remaining, 210.222656 MB of memory in use. ENERGY: 6992000 629.4583 1896.7882 1845.3561 117.1200 -213459.2080 18457.2239 0.0000 0.0000 34578.4390 -155934.8226 299.3482 -190513.2615 -155832.9556 298.6258 123.5859 156.0588 560083.4528 3.2377 3.1716 LDB: ============= START OF LOAD BALANCING ============== 18394.1 LDB: ============== END OF LOAD BALANCING =============== 18394.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18394.1 LDB: ============= START OF LOAD BALANCING ============== 18394.4 LDB: Largest compute 5798 load 0.023145 is 19.2% of average load 0.120524 LDB: Average compute 0.001353 is 1.1% of average load 0.120524 LDB: TIME 18394.4 LOAD: AVG 0.120524 MAX 0.171981 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.531 MB LDB: TIME 18394.4 LOAD: AVG 0.120524 MAX 0.171981 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.531 MB LDB: TIME 18394.4 LOAD: AVG 0.120524 MAX 0.171981 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18394.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18394.4 PRESSURE: 6993000 -205.298 -43.0424 -27.5303 -43.0431 -129.017 -33.6137 -27.5286 -33.6132 -26.1613 GPRESSURE: 6993000 -214.673 -111.089 -114.471 16.7985 -111.619 15.617 -80.1472 -62.2671 59.7155 PRESSAVG: 6993000 19.7802 -23.1992 -28.0779 -23.1992 4.85687 20.5745 -28.0779 20.5746 -36.5512 GPRESSAVG: 6993000 19.9567 -23.1246 -28.5064 -23.4905 4.71515 20.4306 -27.8621 20.9427 -36.6969 TIMING: 6993000 CPU: 18392.6, 0.00261372/step Wall: 18392.6, 0.00261372/step, 2.18319 hours remaining, 210.664062 MB of memory in use. ENERGY: 6993000 665.9917 1940.2562 1806.0588 110.5468 -212849.3068 18076.4270 0.0000 0.0000 34613.4514 -155636.5749 299.6513 -190250.0264 -155542.8534 299.5106 -120.1589 -88.8589 562241.0985 -3.9714 -4.0083 PRESSURE: 6994000 -70.217 -58.1633 -67.4206 -58.1631 7.89634 -6.98321 -67.4215 -6.98277 233.3 GPRESSURE: 6994000 -9.20437 -108.435 -34.7831 38.1216 35.1805 13.8045 -86.2601 65.2526 230.921 PRESSAVG: 6994000 -51.3543 -13.9062 -4.92537 -13.9063 34.8601 10.3699 -4.92536 10.3699 17.3277 GPRESSAVG: 6994000 -51.3719 -13.6837 -4.61964 -13.9199 34.6973 10.239 -4.84257 10.6545 17.2459 TIMING: 6994000 CPU: 18395.2, 0.00260147/step Wall: 18395.2, 0.00260147/step, 2.17223 hours remaining, 210.664062 MB of memory in use. ENERGY: 6994000 637.4177 1858.4232 1794.8648 111.7988 -213039.6912 18238.3882 0.0000 0.0000 34866.6616 -155532.1370 301.8434 -190398.7985 -155430.5597 299.7534 56.9931 85.6324 562814.9493 0.2778 0.1904 PRESSURE: 6995000 -94.6002 65.8053 166.082 65.8049 -121.893 -78.8711 166.082 -78.8694 70.4439 GPRESSURE: 6995000 -39.9451 16.7167 108.591 81.5155 -148.046 -94.4406 219.792 -43.8369 125.083 PRESSAVG: 6995000 -13.0085 1.83042 7.58762 1.83045 4.27096 -2.96133 7.58759 -2.9614 12.7986 GPRESSAVG: 6995000 -13.186 1.70274 7.86039 2.00575 4.48444 -2.54895 7.3453 -3.21701 12.5828 TIMING: 6995000 CPU: 18397.8, 0.00260157/step Wall: 18397.8, 0.00260157/step, 2.17159 hours remaining, 210.664062 MB of memory in use. ENERGY: 6995000 608.9005 1860.6789 1843.2522 101.6063 -212888.9751 18131.6672 0.0000 0.0000 34774.7558 -155568.1142 301.0477 -190342.8700 -155474.2572 299.5394 -48.6832 -20.9695 561892.0319 1.3537 1.2937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6995000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6995000 WRITING COORDINATES TO RESTART FILE AT STEP 6995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6996000 -19.7864 24.738 32.436 24.7377 98.5944 44.6582 32.4366 44.6567 56.7516 GPRESSURE: 6996000 -31.0468 92.0767 78.7556 -25.9597 202.824 0.907488 44.7149 105.995 64.9122 PRESSAVG: 6996000 -3.45091 0.772523 14.1205 0.772545 -5.03996 -2.9986 14.1205 -2.99864 -4.41974 GPRESSAVG: 6996000 -3.37386 0.926768 13.8978 0.64079 -5.3122 -3.15041 14.2983 -2.53988 -4.30227 TIMING: 6996000 CPU: 18400.4, 0.00262187/step Wall: 18400.4, 0.00262187/step, 2.1878 hours remaining, 210.789062 MB of memory in use. ENERGY: 6996000 616.4070 1905.9327 1834.3322 103.2981 -213195.5191 18497.6340 0.0000 0.0000 34555.6865 -155682.2288 299.1512 -190237.9153 -155591.5817 300.0235 45.1865 78.8964 563557.4187 -4.3035 -4.3294 LDB: ============= START OF LOAD BALANCING ============== 18404.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18404.5 LDB: =============== DONE WITH MIGRATION ================ 18404.5 LDB: ============= START OF LOAD BALANCING ============== 18404.8 LDB: Largest compute 5798 load 0.023226 is 19.3% of average load 0.120377 LDB: Average compute 0.001354 is 1.1% of average load 0.120377 LDB: TIME 18404.8 LOAD: AVG 0.120377 MAX 0.171339 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.945 MB LDB: TIME 18404.8 LOAD: AVG 0.120377 MAX 0.171339 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: TIME 18404.8 LOAD: AVG 0.120377 MAX 0.171339 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: ============== END OF LOAD BALANCING =============== 18404.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18404.8 PRESSURE: 6997000 -12.9324 30.0303 69.8765 30.0299 226.517 -28.7894 69.8767 -28.7887 -13.8692 GPRESSURE: 6997000 33.2209 129.073 33.6117 -23.228 238.638 -17.6224 62.9954 -40.2374 9.3643 PRESSAVG: 6997000 21.2366 2.57242 -12.4193 2.57242 -6.29443 11.7862 -12.4193 11.7862 -8.70953 GPRESSAVG: 6997000 21.3425 2.35697 -12.8553 2.69797 -6.28894 11.6083 -12.0874 11.6697 -8.95426 TIMING: 6997000 CPU: 18403, 0.00260986/step Wall: 18403, 0.00260986/step, 2.17706 hours remaining, 211.433594 MB of memory in use. ENERGY: 6997000 660.5175 1853.9106 1857.8198 117.8281 -213133.9770 18293.9329 0.0000 0.0000 34224.6235 -156125.3444 296.2852 -190349.9680 -156032.7656 298.6601 66.5719 93.7411 562433.1574 2.0775 2.0331 PRESSURE: 6998000 303.463 33.7254 -23.5119 33.7258 243.382 -116.548 -23.5117 -116.547 61.1905 GPRESSURE: 6998000 358.244 33.6612 -35.1148 45.4526 249.403 -50.8352 14.7986 -156.438 101.046 PRESSAVG: 6998000 13.8766 -0.655951 11.3997 -0.655924 4.78209 8.37185 11.3997 8.37187 -10.5369 GPRESSAVG: 6998000 13.4568 -0.339521 11.6553 -0.706679 5.01316 8.7029 10.8866 7.55889 -10.5741 TIMING: 6998000 CPU: 18405.6, 0.00259731/step Wall: 18405.6, 0.00259731/step, 2.16586 hours remaining, 211.503906 MB of memory in use. ENERGY: 6998000 639.7743 1924.4100 1822.7119 101.8527 -213436.8979 18511.7020 0.0000 0.0000 34563.6813 -155872.7658 299.2204 -190436.4471 -155779.1256 298.9275 202.6787 236.2313 561052.3382 2.7072 2.6319 PRESSURE: 6999000 -17.3329 -154.017 -179.727 -154.018 -38.4155 80.2628 -179.727 80.262 -55.899 GPRESSURE: 6999000 14.025 -174.747 -185.976 -190.035 -53.0818 101.198 -147.526 21.8357 33.1359 PRESSAVG: 6999000 44.0244 -16.5598 -14.4549 -16.5598 -22.9741 -3.96429 -14.4549 -3.96433 -24.6159 GPRESSAVG: 6999000 43.757 -16.6061 -14.7025 -16.2966 -23.2557 -4.26105 -13.9122 -3.19712 -24.1956 TIMING: 6999000 CPU: 18408.2, 0.00260059/step Wall: 18408.2, 0.00260059/step, 2.16788 hours remaining, 211.503906 MB of memory in use. ENERGY: 6999000 675.6552 1911.1472 1850.4089 106.5646 -213295.6605 18213.9103 0.0000 0.0000 34543.3455 -155994.6288 299.0444 -190537.9744 -155899.3811 298.6940 -37.2158 -1.9736 561678.0860 -1.1886 -1.2314 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7000000 WRITING COORDINATES TO RESTART FILE AT STEP 7000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7000000 20.6255 151.093 27.4608 151.092 -62.7443 145.752 27.4615 145.751 133.79 GPRESSURE: 7000000 44.8763 267.384 -52.6439 177.517 -48.8966 83.2814 59.5361 180.765 196.752 PRESSAVG: 7000000 20.0069 16.8985 -16.3362 16.8985 -40.6499 12.0295 -16.3362 12.0295 22.4637 GPRESSAVG: 7000000 19.9908 16.8345 -16.2514 17.2628 -40.5118 11.7474 -16.6938 12.3731 22.327 TIMING: 7000000 CPU: 18410.8, 0.00265604/step Wall: 18410.8, 0.00265604/step, 2.21336 hours remaining, 211.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000000 647.7355 1895.0744 1837.0246 112.9114 -213324.2248 18426.0402 0.0000 0.0000 34323.6783 -156081.7604 297.1427 -190405.4386 -155984.5918 298.4166 30.5570 64.2441 562011.3806 0.6069 0.6020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000000 LDB: ============= START OF LOAD BALANCING ============== 18415 LDB: ============== END OF LOAD BALANCING =============== 18415 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18415 LDB: ============= START OF LOAD BALANCING ============== 18415.3 LDB: Largest compute 5797 load 0.024852 is 20.6% of average load 0.120391 LDB: Average compute 0.001355 is 1.1% of average load 0.120391 LDB: TIME 18415.3 LOAD: AVG 0.120391 MAX 0.171403 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 18415.3 LOAD: AVG 0.120391 MAX 0.171403 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: TIME 18415.3 LOAD: AVG 0.120391 MAX 0.171403 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18415.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18415.3 PRESSURE: 7001000 -130.69 -54.131 241.273 -54.1308 -55.3842 26.0999 241.271 26.1001 -162.648 GPRESSURE: 7001000 -56.1932 15.3614 222.844 -11.3179 -68.5884 7.32235 284.647 -44.6829 -124.45 PRESSAVG: 7001000 25.189 5.25978 -2.70441 5.25974 -60.1082 1.26686 -2.70445 1.2669 31.3315 GPRESSAVG: 7001000 24.986 5.34711 -2.47371 5.1171 -60.2824 1.18877 -2.7804 0.786256 31.4752 TIMING: 7001000 CPU: 18413.5, 0.00261832/step Wall: 18413.5, 0.00261832/step, 2.18121 hours remaining, 211.835938 MB of memory in use. ENERGY: 7001000 650.8997 1894.2530 1818.7397 99.5368 -213052.9831 18104.5954 0.0000 0.0000 34512.0584 -155972.9001 298.7735 -190484.9585 -155879.5421 297.6538 -116.2409 -83.0771 563045.8041 -1.1959 -1.2737 PRESSURE: 7002000 21.5939 -97.2609 -88.8701 -97.2624 -230.831 52.0688 -88.8693 52.0682 9.2842 GPRESSURE: 7002000 63.0607 -145.084 -119.046 -81.4256 -158.515 -21.7901 -89.9201 99.6974 5.35358 PRESSAVG: 7002000 24.1357 -8.65038 12.1736 -8.65039 -8.44412 28.83 12.1735 28.83 -15.2796 GPRESSAVG: 7002000 24.3157 -8.95227 12.6383 -8.88143 -8.37094 28.735 12.3427 28.6712 -15.7076 TIMING: 7002000 CPU: 18416.1, 0.00259596/step Wall: 18416.1, 0.00259596/step, 2.16186 hours remaining, 212.035156 MB of memory in use. ENERGY: 7002000 650.9813 1922.0335 1841.3886 112.7023 -213191.7210 18184.6707 0.0000 0.0000 34364.5713 -156115.3733 297.4967 -190479.9446 -156015.2987 298.3773 -66.6510 -30.0337 562628.7048 0.1373 0.0790 PRESSURE: 7003000 212.069 147.477 74.5702 147.477 285.635 -21.2873 74.5694 -21.2871 -149.066 GPRESSURE: 7003000 233.799 176.985 119.278 86.6941 342.846 -33.277 74.4503 -19.8279 -120.217 PRESSAVG: 7003000 -20.4902 -29.0336 14.6958 -29.0337 12.034 -5.35282 14.6958 -5.35284 18.5336 GPRESSAVG: 7003000 -20.6488 -29.0631 14.4578 -28.8742 11.9201 -5.20017 15.0118 -5.36502 18.7905 TIMING: 7003000 CPU: 18418.7, 0.00260471/step Wall: 18418.7, 0.00260471/step, 2.16842 hours remaining, 212.035156 MB of memory in use. ENERGY: 7003000 636.9909 1911.3093 1831.2799 124.7746 -213216.6229 18174.8245 0.0000 0.0000 34559.1221 -155978.3217 299.1810 -190537.4438 -155884.5001 298.6189 116.2126 152.1426 559116.1626 3.3592 3.3539 PRESSURE: 7004000 39.7082 9.48266 84.9083 9.48177 -20.2564 -13.7275 84.9082 -13.7274 -244.192 GPRESSURE: 7004000 110.926 89.0517 69.9569 -11.025 -20.2463 64.1038 1.31657 -138.656 -224.269 PRESSAVG: 7004000 44.1424 4.75636 6.7438 4.75641 -20.8203 27.1759 6.74376 27.176 -27.107 GPRESSAVG: 7004000 44.215 4.77755 6.63393 5.34648 -21.0179 27.1035 6.8569 26.9845 -26.9799 TIMING: 7004000 CPU: 18421.3, 0.00260198/step Wall: 18421.3, 0.00260198/step, 2.16542 hours remaining, 212.035156 MB of memory in use. ENERGY: 7004000 635.2505 1847.2313 1857.6947 107.8317 -212828.2479 18173.2188 0.0000 0.0000 34407.7747 -155799.2461 297.8707 -190207.0208 -155700.3531 298.7200 -74.9134 -44.5297 562163.9697 -1.2616 -1.2609 LDB: ============= START OF LOAD BALANCING ============== 18425.4 LDB: ============== END OF LOAD BALANCING =============== 18425.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18425.4 LDB: ============= START OF LOAD BALANCING ============== 18425.7 LDB: Largest compute 5797 load 0.024064 is 20.0% of average load 0.120395 LDB: Average compute 0.001352 is 1.1% of average load 0.120395 LDB: TIME 18425.7 LOAD: AVG 0.120395 MAX 0.171156 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 18425.7 LOAD: AVG 0.120395 MAX 0.171156 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 18425.7 LOAD: AVG 0.120395 MAX 0.171156 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: ============== END OF LOAD BALANCING =============== 18425.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18425.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7005000 WRITING COORDINATES TO RESTART FILE AT STEP 7005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7005000 58.988 90.9751 122.304 90.9737 211.491 -29.798 122.304 -29.7992 102.643 GPRESSURE: 7005000 114.248 -13.8685 141.422 93.8071 206.085 8.45966 222.436 -30.1032 154.74 PRESSAVG: 7005000 -8.28738 -35.6672 -39.9096 -35.6672 11.883 -30.5892 -39.9096 -30.5892 5.56607 GPRESSAVG: 7005000 -8.33183 -35.4902 -40.0584 -35.9793 12.0913 -30.5934 -40.1108 -30.3069 5.37444 TIMING: 7005000 CPU: 18424, 0.00276424/step Wall: 18424, 0.00276424/step, 2.29969 hours remaining, 211.851562 MB of memory in use. ENERGY: 7005000 616.8539 1912.1547 1841.2587 109.2190 -212610.3497 18217.1352 0.0000 0.0000 34552.8410 -155360.8872 299.1266 -189913.7281 -155272.6712 299.5749 124.3742 158.3575 559648.5511 3.0539 3.0446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7005000 WRITING VELOCITIES TO RESTART FILE AT STEP 7005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7006000 -99.8321 4.37604 -145.696 4.37443 80.6407 124.575 -145.696 124.574 -417.89 GPRESSURE: 7006000 -48.6853 18.4642 -163.804 -44.2427 70.3774 146.911 -105.583 81.8373 -369.777 PRESSAVG: 7006000 -4.83937 18.559 1.81656 18.5591 38.8109 9.41068 1.81654 9.41068 -45.3072 GPRESSAVG: 7006000 -4.85044 17.9861 2.0022 18.9001 38.7128 9.09115 1.96786 9.55021 -44.7831 TIMING: 7006000 CPU: 18426.8, 0.00274552/step Wall: 18426.8, 0.00274552/step, 2.28336 hours remaining, 211.851562 MB of memory in use. ENERGY: 7006000 624.5540 1836.1678 1843.0709 114.4200 -212760.1469 18071.1376 0.0000 0.0000 34331.3832 -155939.4133 297.2094 -190270.7964 -155844.0035 299.1639 -145.6939 -116.0283 564358.0622 -3.7786 -3.6403 PRESSURE: 7007000 31.5044 -63.2485 -51.3005 -63.2486 17.6864 256.511 -51.3016 256.51 -186.461 GPRESSURE: 7007000 39.3652 -11.1849 -29.8815 -105.178 35.3995 272.825 -34.981 250.916 -121.674 PRESSAVG: 7007000 -20.8829 -9.57369 23.2336 -9.57362 19.7701 3.46746 23.2336 3.46744 -19.0547 GPRESSAVG: 7007000 -20.7648 -9.21045 23.3153 -9.89398 19.8208 3.711 22.9286 3.17596 -19.3935 TIMING: 7007000 CPU: 18429.4, 0.00259531/step Wall: 18429.4, 0.00259531/step, 2.15771 hours remaining, 211.851562 MB of memory in use. ENERGY: 7007000 686.6238 1877.7677 1849.2821 98.9971 -213012.4078 18082.0291 0.0000 0.0000 34760.2830 -155657.4250 300.9224 -190417.7080 -155556.3194 299.2749 -45.7569 -15.6366 560377.5519 -6.7225 -6.7791 PRESSURE: 7008000 -6.2907 80.4011 -100.504 80.4003 -180.256 119.326 -100.503 119.327 -55.5879 GPRESSURE: 7008000 84.2642 109.703 -57.0027 43.4349 -194.331 38.6281 -102.219 115.113 -33.4892 PRESSAVG: 7008000 2.38282 -21.1913 -7.47063 -21.1913 6.16625 -11.3813 -7.4706 -11.3813 -1.8502 GPRESSAVG: 7008000 2.61037 -20.9585 -7.49096 -21.0996 6.08129 -11.319 -7.31676 -11.4271 -1.78093 TIMING: 7008000 CPU: 18432, 0.00259666/step Wall: 18432, 0.00259666/step, 2.15811 hours remaining, 211.851562 MB of memory in use. ENERGY: 7008000 671.1555 1925.3915 1825.9786 97.7874 -212485.3103 18066.6254 0.0000 0.0000 34447.2624 -155451.1096 298.2126 -189898.3719 -155363.6824 299.7762 -80.7116 -47.8520 562653.0967 2.2330 2.3036 LDB: ============= START OF LOAD BALANCING ============== 18436.1 LDB: ============== END OF LOAD BALANCING =============== 18436.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18436.1 LDB: ============= START OF LOAD BALANCING ============== 18436.4 LDB: Largest compute 5797 load 0.025275 is 21.0% of average load 0.120366 LDB: Average compute 0.001352 is 1.1% of average load 0.120366 LDB: TIME 18436.4 LOAD: AVG 0.120366 MAX 0.170909 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 18436.4 LOAD: AVG 0.120366 MAX 0.170909 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 18436.4 LOAD: AVG 0.120366 MAX 0.170909 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 18436.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18436.4 PRESSURE: 7009000 -90.7568 -227.82 141.379 -227.821 -75.8136 -89.3647 141.379 -89.3644 -99.9852 GPRESSURE: 7009000 -62.0812 -231.624 68.3416 -207.008 -20.6006 -88.1067 167.721 -113.187 -77.6939 PRESSAVG: 7009000 -16.1404 -25.6937 -28.2419 -25.6937 26.2245 27.0684 -28.2418 27.0683 3.60036 GPRESSAVG: 7009000 -16.2296 -25.82 -28.3783 -25.7503 26.2564 27.1116 -28.2991 27.6272 3.68654 TIMING: 7009000 CPU: 18434.6, 0.00261069/step Wall: 18434.6, 0.00261069/step, 2.16905 hours remaining, 210.757812 MB of memory in use. ENERGY: 7009000 659.6913 1874.5945 1836.6716 111.0416 -212580.7368 18108.1476 0.0000 0.0000 34604.0672 -155386.5229 299.5701 -189990.5902 -155293.7316 299.6954 -88.8519 -53.4586 563443.3576 4.5615 4.5711 PRESSURE: 7010000 -55.5042 9.214 113.413 9.21354 -152.736 101.614 113.413 101.613 -65.1489 GPRESSURE: 7010000 -33.6221 61.535 62.2583 -51.374 -117.006 -4.34422 114.095 109.238 -31.7237 PRESSAVG: 7010000 12.4469 -9.50187 -3.81049 -9.50187 -14.7512 -13.838 -3.81051 -13.838 15.8246 GPRESSAVG: 7010000 12.5992 -9.17846 -4.26306 -9.48223 -14.6698 -13.993 -4.00019 -13.7528 15.9581 TIMING: 7010000 CPU: 18437.2, 0.00260639/step Wall: 18437.2, 0.00260639/step, 2.16475 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7010000 680.3147 1913.0937 1824.9205 101.7714 -212365.9971 17940.7157 0.0000 0.0000 34492.5556 -155412.6256 298.6047 -189905.1812 -155313.4376 300.3959 -91.1298 -60.7840 563442.7777 4.5068 4.6292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7010000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7010000 WRITING COORDINATES TO RESTART FILE AT STEP 7010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7011000 -18.5955 -47.1411 -105.795 -47.1398 12.9454 234.476 -105.794 234.477 -157.131 GPRESSURE: 7011000 -13.5626 8.68312 -93.3887 -117.465 60.3276 274.513 -46.9262 263.663 -126.811 PRESSAVG: 7011000 -4.88105 -8.70463 10.205 -8.70461 -1.46605 -1.93126 10.205 -1.93125 9.61546 GPRESSAVG: 7011000 -5.11498 -8.93701 10.8958 -8.51374 -1.2888 -1.7121 10.3352 -2.0999 9.64408 TIMING: 7011000 CPU: 18439.8, 0.00261414/step Wall: 18439.8, 0.00261414/step, 2.17046 hours remaining, 210.757812 MB of memory in use. ENERGY: 7011000 643.0309 1834.4308 1838.8658 113.9246 -212745.1023 18026.9229 0.0000 0.0000 34632.0874 -155655.8399 299.8126 -190287.9273 -155562.1606 299.7321 -54.2604 -26.6819 563014.1278 1.0895 1.0801 PRESSURE: 7012000 153.868 -106.879 12.5192 -106.879 271.013 23.6635 12.5201 23.6633 -229.195 GPRESSURE: 7012000 189.506 -67.995 42.7985 -109.176 259.495 -17.5926 -59.397 98.4689 -150.534 PRESSAVG: 7012000 16.6421 -15.9072 -10.1117 -15.9072 -13.6213 17.2513 -10.1117 17.2513 -22.1178 GPRESSAVG: 7012000 16.9684 -15.909 -10.3412 -15.7733 -13.8843 17.2338 -10.4782 17.8226 -22.1816 TIMING: 7012000 CPU: 18442.4, 0.00260713/step Wall: 18442.4, 0.00260713/step, 2.16392 hours remaining, 210.757812 MB of memory in use. ENERGY: 7012000 617.1126 1871.1970 1820.8968 91.7660 -212603.7705 18039.9283 0.0000 0.0000 34497.9705 -155664.8994 298.6516 -190162.8699 -155577.7548 299.3311 65.2286 99.4889 561259.7815 -6.3657 -6.3659 LDB: ============= START OF LOAD BALANCING ============== 18446.6 LDB: ============== END OF LOAD BALANCING =============== 18446.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18446.6 LDB: ============= START OF LOAD BALANCING ============== 18446.8 LDB: Largest compute 5797 load 0.026095 is 21.7% of average load 0.120393 LDB: Average compute 0.001358 is 1.1% of average load 0.120393 LDB: TIME 18446.8 LOAD: AVG 0.120393 MAX 0.171225 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 18446.8 LOAD: AVG 0.120393 MAX 0.171225 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: TIME 18446.8 LOAD: AVG 0.120393 MAX 0.171225 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.25 MB LDB: ============== END OF LOAD BALANCING =============== 18446.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18446.8 PRESSURE: 7013000 -16.2222 52.1717 71.9805 52.1718 35.9361 -156.824 71.9817 -156.825 51.7779 GPRESSURE: 7013000 11.691 -24.6704 -72.6006 -45.5645 68.1497 -70.118 97.0269 -204.555 99.6826 PRESSAVG: 7013000 6.37541 -1.20939 9.04655 -1.20934 3.71588 -14.2015 9.04656 -14.2015 -26.482 GPRESSAVG: 7013000 6.12415 -1.20239 8.66346 -1.29233 3.86751 -14.0447 9.79157 -14.5163 -26.2956 TIMING: 7013000 CPU: 18445, 0.00262402/step Wall: 18445, 0.00262402/step, 2.17721 hours remaining, 211.394531 MB of memory in use. ENERGY: 7013000 619.6899 1861.8823 1821.9826 106.9018 -213108.1501 18178.9734 0.0000 0.0000 34512.6720 -156006.0480 298.7789 -190518.7201 -155912.3684 299.1333 23.8306 59.8411 562438.6732 -5.4636 -5.4346 PRESSURE: 7014000 15.153 -82.9544 -87.4583 -82.9542 54.8042 23.5089 -87.4592 23.5103 120.923 GPRESSURE: 7014000 35.702 -166.208 -143.995 -5.5634 66.8909 60.8227 -28.3837 -36.4388 180.407 PRESSAVG: 7014000 7.38221 16.3776 17.9201 16.3776 -9.35796 -1.11754 17.9201 -1.11752 11.2363 GPRESSAVG: 7014000 7.2398 16.3926 17.9905 16.6719 -9.5377 -1.01781 17.546 -1.0307 11.3222 TIMING: 7014000 CPU: 18447.6, 0.00260444/step Wall: 18447.6, 0.00260444/step, 2.16024 hours remaining, 211.394531 MB of memory in use. ENERGY: 7014000 621.2708 1911.3112 1806.9373 96.1574 -213201.6283 18238.8369 0.0000 0.0000 34593.4119 -155933.7028 299.4778 -190527.1147 -155846.5172 298.4755 63.6269 94.3333 562073.8182 3.0868 3.0081 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7015000 WRITING COORDINATES TO RESTART FILE AT STEP 7015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7015000 114.444 13.8363 -111.977 13.8365 -19.6046 61.5023 -111.978 61.5021 192.023 GPRESSURE: 7015000 179.087 14.8919 -20.2636 26.7887 20.7176 110.446 -11.3565 23.9055 181.826 PRESSAVG: 7015000 -13.6213 -23.33 -28.0552 -23.3301 35.245 0.461563 -28.0552 0.461568 -16.3619 GPRESSAVG: 7015000 -13.2496 -23.2507 -27.6477 -23.503 35.3158 0.278177 -28.4257 0.249398 -16.4465 TIMING: 7015000 CPU: 18450.4, 0.00272475/step Wall: 18450.4, 0.00272475/step, 2.25927 hours remaining, 211.394531 MB of memory in use. ENERGY: 7015000 642.1995 1919.0404 1835.6131 99.9299 -213118.4828 18321.3977 0.0000 0.0000 34517.5307 -155782.7715 298.8209 -190300.3021 -155690.6794 299.0373 95.6208 127.2102 561674.2860 1.7539 1.8732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7015000 PRESSURE: 7016000 -34.2671 62.0997 189.368 62.0988 -138.633 -83.68 189.368 -83.6794 168.428 GPRESSURE: 7016000 -22.108 110.884 231.857 68.9216 -68.9754 -118.97 156.16 -74.4526 186.82 PRESSAVG: 7016000 4.89354 7.66467 -3.66349 7.66468 35.8946 -1.14783 -3.66347 -1.14784 -21.3589 GPRESSAVG: 7016000 4.75315 7.89029 -3.81734 7.20613 35.7666 -0.730282 -3.16082 -1.71771 -21.2948 TIMING: 7016000 CPU: 18453, 0.00260602/step Wall: 18453, 0.00260602/step, 2.1601 hours remaining, 211.394531 MB of memory in use. ENERGY: 7016000 643.9279 1941.5433 1865.5149 106.5424 -212814.1892 18236.1731 0.0000 0.0000 34525.6582 -155494.8293 298.8913 -190020.4875 -155413.3530 299.6348 -1.4907 31.9123 563055.7579 6.4764 6.4083 LDB: ============= START OF LOAD BALANCING ============== 18457.1 LDB: ============== END OF LOAD BALANCING =============== 18457.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18457.1 LDB: ============= START OF LOAD BALANCING ============== 18457.4 LDB: Largest compute 5798 load 0.024371 is 20.2% of average load 0.120410 LDB: Average compute 0.001355 is 1.1% of average load 0.120410 LDB: TIME 18457.4 LOAD: AVG 0.12041 MAX 0.170716 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 18457.4 LOAD: AVG 0.12041 MAX 0.170716 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 18457.4 LOAD: AVG 0.12041 MAX 0.170716 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18457.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18457.4 PRESSURE: 7017000 -172.868 23.5397 47.8003 23.5402 -174.058 -34.0967 47.7998 -34.0978 -254.685 GPRESSURE: 7017000 -179.276 23.2316 191.799 16.2519 -107.475 -79.6422 -85.6706 -39.1668 -227.894 PRESSAVG: 7017000 12.8053 17.8635 8.95319 17.8635 -31.3426 -13.27 8.95316 -13.2701 15.5889 GPRESSAVG: 7017000 12.5746 17.5256 8.73441 18.0833 -31.1601 -13.5493 8.84374 -12.5718 15.6073 TIMING: 7017000 CPU: 18455.6, 0.00261442/step Wall: 18455.6, 0.00261442/step, 2.16634 hours remaining, 211.328125 MB of memory in use. ENERGY: 7017000 670.2713 1834.0102 1848.6467 104.2303 -212668.9354 17874.1134 0.0000 0.0000 34568.5205 -155769.1429 299.2623 -190337.6634 -155675.9211 299.2429 -200.5369 -171.5480 563276.6313 -0.9828 -0.9927 PRESSURE: 7018000 127.291 73.6641 -79.4457 73.6639 24.5372 130.534 -79.4454 130.534 -130.402 GPRESSURE: 7018000 130.09 135.396 -100.383 1.84617 53.7358 235.695 -53.5929 161.005 -63.9023 PRESSAVG: 7018000 -22.3342 -14.2631 20.1425 -14.2631 26.0065 -2.80163 20.1425 -2.80159 -6.30274 GPRESSAVG: 7018000 -21.9187 -14.6697 19.908 -13.7319 25.6624 -2.65891 19.7754 -2.73655 -6.45146 TIMING: 7018000 CPU: 18458.2, 0.00260367/step Wall: 18458.2, 0.00260367/step, 2.15671 hours remaining, 211.531250 MB of memory in use. ENERGY: 7018000 646.7882 1857.2442 1830.3156 113.4667 -213080.6771 18342.9978 0.0000 0.0000 34741.3158 -155548.5488 300.7582 -190289.8646 -155447.6765 299.2139 7.1423 39.9747 561990.4360 -0.8768 -0.9026 PRESSURE: 7019000 -93.5418 66.9529 -62.8677 66.952 -79.3415 -65.3795 -62.868 -65.3817 -242.332 GPRESSURE: 7019000 -57.437 51.7213 -6.27189 123.012 -58.825 -218.38 -78.403 -33.403 -198.728 PRESSAVG: 7019000 -13.951 -18.3302 -4.48395 -18.3301 -28.1934 5.92582 -4.484 5.92583 45.1157 GPRESSAVG: 7019000 -14.1511 -18.379 -3.82231 -18.0487 -28.171 5.76778 -4.64877 5.92846 45.3404 TIMING: 7019000 CPU: 18460.8, 0.00260607/step Wall: 18460.8, 0.00260607/step, 2.15797 hours remaining, 211.531250 MB of memory in use. ENERGY: 7019000 631.4322 1924.2174 1835.9549 94.8930 -212909.0654 18066.5175 0.0000 0.0000 34666.6087 -155689.4417 300.1115 -190356.0504 -155595.0337 299.4473 -138.4050 -104.9966 563815.2291 0.9904 1.0061 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7020000 WRITING COORDINATES TO RESTART FILE AT STEP 7020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7020000 23.5093 28.6212 -45.7433 28.6219 -4.05804 -40.1303 -45.7434 -40.1305 130.642 GPRESSURE: 7020000 59.7304 109.011 -56.9284 -31.2904 15.9602 29.0078 -63.2869 -31.5007 190.915 PRESSAVG: 7020000 -19.8216 8.46845 -13.3696 8.46847 35.2898 39.4566 -13.3695 39.4565 0.685166 GPRESSAVG: 7020000 -19.7598 8.87755 -13.9449 7.77262 34.9375 40.07 -13.254 38.972 0.606227 TIMING: 7020000 CPU: 18463.4, 0.00263618/step Wall: 18463.4, 0.00263618/step, 2.18217 hours remaining, 211.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7020000 655.7210 1830.3294 1840.1375 107.5516 -213161.5231 18547.1324 0.0000 0.0000 34494.5434 -155686.1078 298.6219 -190180.6511 -155601.0828 299.9065 50.0311 88.8685 561156.4797 5.3845 5.2613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7020000 LDB: ============= START OF LOAD BALANCING ============== 18467.6 LDB: ============== END OF LOAD BALANCING =============== 18467.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18467.6 LDB: ============= START OF LOAD BALANCING ============== 18467.8 LDB: Largest compute 5797 load 0.024730 is 20.5% of average load 0.120456 LDB: Average compute 0.001357 is 1.1% of average load 0.120456 LDB: TIME 18467.8 LOAD: AVG 0.120456 MAX 0.174172 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.312 MB LDB: TIME 18467.8 LOAD: AVG 0.120456 MAX 0.174172 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.516 MB LDB: TIME 18467.8 LOAD: AVG 0.120456 MAX 0.174172 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.516 MB LDB: ============== END OF LOAD BALANCING =============== 18467.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18467.8 PRESSURE: 7021000 12.2087 -35.0367 23.7798 -35.0376 167.319 -30.0446 23.7793 -30.0452 -80.9602 GPRESSURE: 7021000 98.2413 -0.886911 46.4428 -48.4339 110.13 -67.6243 -23.4962 51.0281 -14.9753 PRESSAVG: 7021000 -1.97571 -17.5204 -9.89046 -17.5204 3.15669 -20.2136 -9.89045 -20.2136 -9.10033 GPRESSAVG: 7021000 -2.14528 -17.7393 -9.37122 -17.4819 3.69299 -20.3644 -9.8909 -19.8105 -9.16022 TIMING: 7021000 CPU: 18466, 0.0026203/step Wall: 18466, 0.0026203/step, 2.1683 hours remaining, 211.835938 MB of memory in use. ENERGY: 7021000 657.4482 1904.9874 1831.9370 113.5616 -212765.3264 18213.7979 0.0000 0.0000 34480.7818 -155562.8125 298.5028 -190043.5943 -155467.9197 299.3775 32.8559 64.4655 563086.3608 -2.6398 -2.5375 PRESSURE: 7022000 -184.776 -103.199 47.2733 -103.199 172.913 -56.3605 47.2732 -56.3611 146.107 GPRESSURE: 7022000 -149.915 -85.7513 68.9068 -106.078 201.595 -83.2366 39.2395 -31.068 187.942 PRESSAVG: 7022000 4.51054 -2.8637 1.99456 -2.86366 -24.648 -10.6478 1.99456 -10.6478 7.15538 GPRESSAVG: 7022000 4.64752 -3.04463 2.37865 -2.53927 -24.708 -10.9696 1.88288 -10.6034 7.305 TIMING: 7022000 CPU: 18468.6, 0.00259575/step Wall: 18468.6, 0.00259575/step, 2.14726 hours remaining, 212.164062 MB of memory in use. ENERGY: 7022000 640.3366 1829.7054 1809.3174 99.0157 -213154.0802 18450.1054 0.0000 0.0000 34722.2927 -155603.3071 300.5936 -190325.5998 -155504.8182 299.9706 44.7480 79.8743 563041.8160 -4.3274 -4.2518 PRESSURE: 7023000 166.703 -38.7593 -275.674 -38.7592 13.9561 25.8138 -275.674 25.8142 61.4034 GPRESSURE: 7023000 259.053 -13.3327 -238.015 -23.1534 14.2177 40.4453 -238.187 10.5515 76.127 PRESSAVG: 7023000 58.5373 26.9743 4.30227 26.9743 -32.6795 -10.3515 4.3023 -10.3514 -33.5995 GPRESSAVG: 7023000 58.5646 27.1071 4.3799 26.9605 -32.8213 -10.0828 4.17214 -10.4995 -33.2993 TIMING: 7023000 CPU: 18471.2, 0.00260366/step Wall: 18471.2, 0.00260366/step, 2.15308 hours remaining, 212.164062 MB of memory in use. ENERGY: 7023000 607.8138 1919.5755 1845.3996 110.1386 -212857.6521 18278.4985 0.0000 0.0000 34667.5709 -155428.6550 300.1198 -190096.2260 -155332.9940 299.4966 80.6875 116.4660 563368.7943 -2.5806 -2.5187 PRESSURE: 7024000 -413.016 61.8836 -32.8769 61.8835 -341.948 -139.737 -32.8771 -139.738 -168.416 GPRESSURE: 7024000 -357.51 70.9814 -19.2049 40.1171 -331.623 -140.169 40.7981 -127.869 -124.314 PRESSAVG: 7024000 24.6012 27.9776 -38.3613 27.9777 4.31869 -6.73918 -38.3613 -6.73921 -15.5818 GPRESSAVG: 7024000 24.7846 28.17 -38.9248 27.5431 4.47271 -6.69536 -38.1465 -6.49127 -16.1707 TIMING: 7024000 CPU: 18473.8, 0.00259724/step Wall: 18473.8, 0.00259724/step, 2.14705 hours remaining, 212.164062 MB of memory in use. ENERGY: 7024000 613.0959 1875.6585 1859.5418 114.3409 -212552.0218 17649.7236 0.0000 0.0000 34453.1804 -155986.4807 298.2638 -190439.6611 -155878.8934 299.0974 -307.7937 -271.1486 563493.8767 4.4460 4.3622 LDB: ============= START OF LOAD BALANCING ============== 18478 LDB: ============== END OF LOAD BALANCING =============== 18478 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18478 LDB: ============= START OF LOAD BALANCING ============== 18478.3 LDB: Largest compute 5798 load 0.023970 is 19.9% of average load 0.120530 LDB: Average compute 0.001352 is 1.1% of average load 0.120530 LDB: TIME 18478.3 LOAD: AVG 0.12053 MAX 0.1754 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.156 MB LDB: TIME 18478.3 LOAD: AVG 0.12053 MAX 0.1754 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: TIME 18478.3 LOAD: AVG 0.12053 MAX 0.1754 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: ============== END OF LOAD BALANCING =============== 18478.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18478.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7025000 WRITING COORDINATES TO RESTART FILE AT STEP 7025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7025000 -20.7339 112.124 -27.4996 112.125 135.61 -121.662 -27.499 -121.662 129.383 GPRESSURE: 7025000 -2.46459 88.6818 -43.9337 60.8872 173.906 -121.907 -61.7446 -145.681 166.264 PRESSAVG: 7025000 0.79171 29.1823 8.93772 29.1822 -11.7363 22.5018 8.93776 22.5018 -3.82986 GPRESSAVG: 7025000 0.181759 29.0641 8.75288 29.3244 -11.6091 22.8077 9.0109 22.7792 -3.55926 TIMING: 7025000 CPU: 18476.5, 0.00263249/step Wall: 18476.5, 0.00263249/step, 2.17546 hours remaining, 210.812500 MB of memory in use. ENERGY: 7025000 647.9768 1853.0463 1836.8045 105.4608 -213270.5223 18342.8894 0.0000 0.0000 34575.8675 -155908.4771 299.3259 -190484.3446 -155813.8058 298.8276 81.4197 112.5685 562166.1435 -4.9248 -4.9955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7025000 PRESSURE: 7026000 -121.694 5.97989 125.711 5.97961 -5.56779 58.0221 125.71 58.0226 -106.72 GPRESSURE: 7026000 -101.457 14.3395 -5.90038 -2.14264 -33.2284 133.983 68.7097 -4.97395 -7.84075 PRESSAVG: 7026000 3.75733 27.3283 -9.2212 27.3282 9.55747 -16.9897 -9.22122 -16.9897 -5.43914 GPRESSAVG: 7026000 3.94179 27.5049 -8.94454 27.4613 9.22883 -16.9919 -9.29766 -17.2066 -5.61878 TIMING: 7026000 CPU: 18479.1, 0.00260527/step Wall: 18479.1, 0.00260527/step, 2.15224 hours remaining, 210.812500 MB of memory in use. ENERGY: 7026000 637.5061 1934.0323 1847.2461 101.9733 -212836.4709 18157.0785 0.0000 0.0000 34461.5366 -155697.0980 298.3362 -190158.6345 -155605.2213 299.3161 -77.9940 -47.5086 563763.4191 2.6252 2.5173 PRESSURE: 7027000 -111.872 27.8236 94.9008 27.8239 -121.128 9.39104 94.8999 9.39106 -88.4316 GPRESSURE: 7027000 -116.695 17.8797 56.9361 47.2157 -45.4013 48.9047 12.1361 42.7962 -71.2977 PRESSAVG: 7027000 -18.6848 -5.77652 -1.86133 -5.77653 17.3038 27.826 -1.86136 27.8259 6.58918 GPRESSAVG: 7027000 -18.6557 -6.52534 -1.74413 -5.30024 17.3823 27.9681 -1.86682 27.8658 6.65224 TIMING: 7027000 CPU: 18481.7, 0.00260875/step Wall: 18481.7, 0.00260875/step, 2.1544 hours remaining, 210.812500 MB of memory in use. ENERGY: 7027000 623.9542 1850.2186 1843.5885 121.4842 -212901.7895 18194.4214 0.0000 0.0000 34537.3579 -155730.7647 298.9926 -190268.1226 -155643.5565 299.4069 -107.1438 -77.7979 563075.7690 1.7360 1.7929 PRESSURE: 7028000 -64.6116 29.2646 40.1889 29.2646 -9.86267 -191.478 40.1897 -191.477 -122.727 GPRESSURE: 7028000 14.9495 -12.4369 104.296 -14.8185 -28.9238 -152.403 -31.8015 -163.43 -89.3657 PRESSAVG: 7028000 -10.6958 8.76975 -8.90099 8.76973 10.2491 32.9808 -8.90098 32.9809 17.1322 GPRESSAVG: 7028000 -10.7312 8.93308 -9.24589 8.39994 10.2025 32.8383 -8.68488 33.1585 17.1772 TIMING: 7028000 CPU: 18484.3, 0.00260416/step Wall: 18484.3, 0.00260416/step, 2.14988 hours remaining, 210.812500 MB of memory in use. ENERGY: 7028000 659.0897 1886.2668 1830.8617 117.9713 -212769.1328 18071.7637 0.0000 0.0000 34681.4702 -155521.7094 300.2402 -190203.1797 -155431.5650 299.6738 -65.7337 -34.4466 562169.2346 5.5618 5.5495 LDB: ============= START OF LOAD BALANCING ============== 18488.4 LDB: ============== END OF LOAD BALANCING =============== 18488.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18488.4 LDB: ============= START OF LOAD BALANCING ============== 18488.7 LDB: Largest compute 5797 load 0.023532 is 19.5% of average load 0.120513 LDB: Average compute 0.001353 is 1.1% of average load 0.120513 LDB: TIME 18488.7 LOAD: AVG 0.120513 MAX 0.173279 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.641 MB LDB: TIME 18488.7 LOAD: AVG 0.120513 MAX 0.173279 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 18488.7 LOAD: AVG 0.120513 MAX 0.173279 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: ============== END OF LOAD BALANCING =============== 18488.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18488.7 PRESSURE: 7029000 109.082 109.369 -135.694 109.37 48.7647 20.4796 -135.693 20.4781 -68.5516 GPRESSURE: 7029000 129.787 115.822 -108.63 70.4512 104.123 -32.5268 -130.466 -48.3413 -54.5079 PRESSAVG: 7029000 -6.12024 20.41 11.5635 20.41 -13.8448 13.6897 11.5635 13.6897 12.5653 GPRESSAVG: 7029000 -6.01872 20.1395 11.7446 20.2644 -13.6809 13.8974 11.5396 13.1708 12.305 TIMING: 7029000 CPU: 18486.9, 0.00262321/step Wall: 18486.9, 0.00262321/step, 2.16488 hours remaining, 211.269531 MB of memory in use. ENERGY: 7029000 653.1748 1859.6056 1829.6792 113.2257 -213030.1137 18067.2853 0.0000 0.0000 34628.7498 -155878.3933 299.7837 -190507.1431 -155777.1680 300.0416 29.7649 59.8010 562121.9812 -2.4666 -2.4649 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7030000 WRITING COORDINATES TO RESTART FILE AT STEP 7030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7030000 -125.485 77.2436 -118.149 77.2446 -94.4144 -35.1066 -118.149 -35.1051 16.4817 GPRESSURE: 7030000 -70.0849 85.4964 -105.914 58.2468 -53.5352 26.1593 -110.515 -113.349 25.3785 PRESSAVG: 7030000 9.78708 -6.58822 -9.41621 -6.58826 15.1076 24.6663 -9.41618 24.6663 -38.6532 GPRESSAVG: 7030000 9.99063 -6.76004 -9.91287 -6.5495 14.9925 24.4326 -8.93565 25.2668 -38.5758 TIMING: 7030000 CPU: 18489.6, 0.00264154/step Wall: 18489.6, 0.00264154/step, 2.17927 hours remaining, 211.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7030000 635.9773 1859.1658 1840.3011 110.1777 -212660.7077 18068.0065 0.0000 0.0000 34521.4527 -155625.6266 298.8549 -190147.0792 -155535.7269 299.3642 -67.8061 -32.7472 562307.9442 -4.5862 -4.5309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7030000 PRESSURE: 7031000 -93.3461 -56.9146 -53.7118 -56.9151 -156.815 72.2902 -53.7134 72.2893 -232.71 GPRESSURE: 7031000 -52.1011 -43.8741 -153.557 -34.0423 -107.357 150.678 -61.5712 28.8632 -205.226 PRESSAVG: 7031000 -1.61213 12.0888 -6.66081 12.0888 30.3959 -0.762588 -6.66083 -0.762539 -26.792 GPRESSAVG: 7031000 -1.52528 12.1806 -6.6879 12.1026 30.5852 -0.464079 -7.23237 -1.08594 -26.6107 TIMING: 7031000 CPU: 18492.2, 0.0026047/step Wall: 18492.2, 0.0026047/step, 2.14815 hours remaining, 211.597656 MB of memory in use. ENERGY: 7031000 653.3215 1891.4975 1849.0804 95.8813 -212719.8508 18093.7847 0.0000 0.0000 34348.9410 -155787.3443 297.3614 -190136.2853 -155691.1105 298.7793 -160.9571 -121.5614 563117.6809 0.6639 0.8164 PRESSURE: 7032000 107.166 -134.12 129.759 -134.12 33.0687 40.3333 129.758 40.333 -70.4302 GPRESSURE: 7032000 111.661 -127.26 -70.8922 6.62216 20.4774 -92.443 243.859 77.4005 26.5911 PRESSAVG: 7032000 54.5332 -17.2995 -8.15688 -17.2995 6.0561 -23.7708 -8.15686 -23.7708 -31.3496 GPRESSAVG: 7032000 54.4323 -17.1923 -7.76378 -17.1386 6.00598 -23.5265 -7.97111 -23.5871 -31.5118 TIMING: 7032000 CPU: 18494.8, 0.00260441/step Wall: 18494.8, 0.00260441/step, 2.14719 hours remaining, 211.597656 MB of memory in use. ENERGY: 7032000 634.5538 1895.0418 1848.2596 101.1079 -212803.4346 17986.9137 0.0000 0.0000 34508.7893 -155828.7684 298.7452 -190337.5578 -155739.2826 299.0771 23.2681 52.9099 560717.1488 9.7465 9.6422 LDB: ============= START OF LOAD BALANCING ============== 18498.9 LDB: ============== END OF LOAD BALANCING =============== 18498.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18498.9 LDB: ============= START OF LOAD BALANCING ============== 18499.2 LDB: Largest compute 5797 load 0.023364 is 19.4% of average load 0.120467 LDB: Average compute 0.001353 is 1.1% of average load 0.120467 LDB: TIME 18499.2 LOAD: AVG 0.120467 MAX 0.175149 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.809 MB LDB: TIME 18499.2 LOAD: AVG 0.120467 MAX 0.175149 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.863 MB LDB: TIME 18499.2 LOAD: AVG 0.120467 MAX 0.175149 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.863 MB LDB: ============== END OF LOAD BALANCING =============== 18499.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18499.2 PRESSURE: 7033000 36.2948 56.8538 -6.76097 56.8544 111.071 -196.878 -6.76008 -196.879 12.8702 GPRESSURE: 7033000 153.937 75.6854 60.8694 71.4334 101.555 -216.885 -91.361 -133.446 1.4253 PRESSAVG: 7033000 5.92479 -26.6378 -6.69552 -26.6378 18.297 -7.02439 -6.69554 -7.02441 -17.6059 GPRESSAVG: 7033000 6.02111 -27.0687 -6.8228 -26.956 17.5946 -6.91466 -6.66739 -6.93891 -17.537 TIMING: 7033000 CPU: 18497.4, 0.00261377/step Wall: 18497.4, 0.00261377/step, 2.15418 hours remaining, 212.359375 MB of memory in use. ENERGY: 7033000 643.9754 1893.1116 1857.7130 120.4103 -212971.5591 18178.3702 0.0000 0.0000 34457.1408 -155820.8379 298.2981 -190277.9787 -155722.2917 299.1070 53.4122 85.6391 563222.8088 2.2053 2.0262 PRESSURE: 7034000 95.9301 -35.4339 -40.2762 -35.4348 -52.2442 26.3479 -40.2758 26.3489 16.5714 GPRESSURE: 7034000 151.153 -27.4108 61.1479 -68.4042 -59.4853 11.0147 -120.535 23.8791 57.1391 PRESSAVG: 7034000 17.6208 23.5316 6.25308 23.5316 -24.6604 -27.8299 6.25306 -27.8299 23.9078 GPRESSAVG: 7034000 17.3063 23.7106 6.07498 23.3884 -24.3447 -27.9044 5.96419 -27.8459 24.0182 TIMING: 7034000 CPU: 18500, 0.00259924/step Wall: 18500, 0.00259924/step, 2.14148 hours remaining, 212.429688 MB of memory in use. ENERGY: 7034000 691.5387 1880.7742 1882.0399 97.5950 -212834.9718 18374.4899 0.0000 0.0000 34511.5127 -155397.0214 298.7688 -189908.5341 -155308.1769 299.3342 20.0858 49.6024 563365.6382 5.6227 5.6599 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7035000 WRITING COORDINATES TO RESTART FILE AT STEP 7035000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7035000 199.647 88.0929 64.5535 88.0936 8.89705 87.9863 64.5538 87.9851 284.583 GPRESSURE: 7035000 287.631 146.157 2.04466 8.80654 11.6309 95.868 114.645 112.55 298.069 PRESSAVG: 7035000 -30.0626 36.2079 -4.83259 36.2079 -33.289 2.44683 -4.8326 2.44686 48.5115 GPRESSAVG: 7035000 -29.791 36.3292 -5.01327 36.1273 -33.2658 2.14435 -4.79532 2.05531 48.5218 TIMING: 7035000 CPU: 18502.6, 0.00264099/step Wall: 18502.6, 0.00264099/step, 2.17515 hours remaining, 212.429688 MB of memory in use. ENERGY: 7035000 648.3962 1889.4415 1850.0247 100.8219 -213254.1019 18462.8198 0.0000 0.0000 34653.3451 -155649.2526 299.9967 -190302.5978 -155565.5359 299.8077 164.3755 199.1103 561634.0095 -4.9467 -4.8450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7035000 WRITING VELOCITIES TO RESTART FILE AT STEP 7035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7036000 123.14 42.8718 22.4091 42.8724 12.4707 25.541 22.4085 25.5402 -72.3073 GPRESSURE: 7036000 103.679 26.8526 -52.2999 44.1808 84.202 53.8755 110.953 -17.1933 -34.3773 PRESSAVG: 7036000 31.6978 1.96536 8.56539 1.96533 -0.604557 9.15061 8.56539 9.1506 -25.899 GPRESSAVG: 7036000 31.8055 1.93751 8.61848 1.89007 -0.669001 8.75833 8.90859 8.80949 -25.9827 TIMING: 7036000 CPU: 18505.2, 0.0026069/step Wall: 18505.2, 0.0026069/step, 2.14635 hours remaining, 212.429688 MB of memory in use. ENERGY: 7036000 626.1065 1848.8205 1862.2579 117.6911 -212806.7887 18212.8093 0.0000 0.0000 34717.2798 -155421.8236 300.5502 -190139.1034 -155330.1612 299.4619 21.1012 51.1680 563925.9101 1.7314 1.7179 LDB: ============= START OF LOAD BALANCING ============== 18509.4 LDB: ============== END OF LOAD BALANCING =============== 18509.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18509.4 LDB: ============= START OF LOAD BALANCING ============== 18509.6 LDB: Largest compute 5798 load 0.023735 is 19.7% of average load 0.120459 LDB: Average compute 0.001353 is 1.1% of average load 0.120459 LDB: TIME 18509.6 LOAD: AVG 0.120459 MAX 0.173241 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.359 MB LDB: TIME 18509.6 LOAD: AVG 0.120459 MAX 0.173241 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: TIME 18509.6 LOAD: AVG 0.120459 MAX 0.173241 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18509.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18509.6 PRESSURE: 7037000 44.855 -17.3707 -93.7816 -17.3717 274.165 130.195 -93.7815 130.195 143.496 GPRESSURE: 7037000 61.5488 -68.6834 -93.2327 -56.7132 279.862 110.435 -68.8889 167.29 216.855 PRESSAVG: 7037000 40.7193 -17.6117 11.9484 -17.6117 -40.6395 -9.63954 11.9484 -9.63953 16.0231 GPRESSAVG: 7037000 40.6465 -17.3863 11.9616 -18.0033 -40.5506 -9.076 11.9236 -9.17901 15.915 TIMING: 7037000 CPU: 18507.9, 0.00261961/step Wall: 18507.9, 0.00261961/step, 2.15609 hours remaining, 211.269531 MB of memory in use. ENERGY: 7037000 661.9244 1887.1631 1846.8431 103.8208 -213111.0637 18453.0303 0.0000 0.0000 34799.9340 -155358.3480 301.2657 -190158.2820 -155257.4471 299.6744 154.1720 186.0888 562131.0572 5.3676 5.3370 PRESSURE: 7038000 32.5189 -122.233 -288.218 -122.233 213.302 38.6132 -288.216 38.6115 -48.6496 GPRESSURE: 7038000 81.2236 -152.004 -234.839 -89.4557 228.225 -2.11593 -412.744 84.9293 -12.0646 PRESSAVG: 7038000 -7.71078 -0.931418 -24.498 -0.931424 -14.5272 -40.261 -24.498 -40.261 12.4704 GPRESSAVG: 7038000 -7.62179 -1.28751 -24.9617 -0.355075 -14.5468 -40.6123 -24.723 -40.4372 12.6063 TIMING: 7038000 CPU: 18510.5, 0.00260055/step Wall: 18510.5, 0.00260055/step, 2.13968 hours remaining, 211.472656 MB of memory in use. ENERGY: 7038000 653.2080 1931.5199 1856.4730 97.8907 -212875.1622 18283.1748 0.0000 0.0000 34696.2256 -155356.6701 300.3679 -190052.8957 -155274.3704 300.6561 65.7237 99.1281 562348.8481 -3.2559 -3.1874 PRESSURE: 7039000 -173.792 99.3393 -30.4919 99.3394 51.5204 87.0081 -30.4929 87.0082 -40.0023 GPRESSURE: 7039000 -140.352 123.099 -1.69776 40.4574 113.667 83.0641 9.60953 52.9573 -30.2184 PRESSAVG: 7039000 2.89357 21.251 -36.9091 21.251 -15.1959 8.0498 -36.9091 8.04979 17.7188 GPRESSAVG: 7039000 2.98204 21.534 -37.2481 21.0853 -15.0687 7.81372 -36.4657 8.24498 17.8031 TIMING: 7039000 CPU: 18513, 0.00259862/step Wall: 18513, 0.00259862/step, 2.13736 hours remaining, 211.472656 MB of memory in use. ENERGY: 7039000 622.2232 1858.0304 1851.7615 99.1731 -212788.2686 18016.1308 0.0000 0.0000 34646.1241 -155694.8257 299.9342 -190340.9497 -155605.8976 299.9068 -54.0914 -18.9678 561692.2545 1.8055 1.9055 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7040000 WRITING COORDINATES TO RESTART FILE AT STEP 7040000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7040000 5.56692 -61.202 14.7531 -61.2021 -31.1512 -30.1959 14.7524 -30.1944 -118.42 GPRESSURE: 7040000 51.7455 -15.634 -55.0449 -101.232 14.7664 65.5379 42.7874 -29.0985 -122.806 PRESSAVG: 7040000 -40.4967 3.37985 12.0529 3.37989 23.6444 13.556 12.0529 13.5559 19.6734 GPRESSAVG: 7040000 -40.4052 3.60692 12.3731 3.42676 23.7785 13.9198 11.949 13.3448 19.4893 TIMING: 7040000 CPU: 18515.7, 0.00261159/step Wall: 18515.7, 0.00261159/step, 2.1473 hours remaining, 211.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7040000 675.0160 1914.0434 1840.8987 109.4005 -212828.0447 18059.9676 0.0000 0.0000 34410.4679 -155818.2506 297.8941 -190228.7185 -155724.1608 299.7653 -48.0013 -18.7645 563306.1518 0.9404 0.9542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7040000 WRITING VELOCITIES TO RESTART FILE AT STEP 7040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18519.8 LDB: ============== END OF LOAD BALANCING =============== 18519.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18519.8 LDB: ============= START OF LOAD BALANCING ============== 18520.1 LDB: Largest compute 5798 load 0.023322 is 19.4% of average load 0.120479 LDB: Average compute 0.001348 is 1.1% of average load 0.120479 LDB: TIME 18520.1 LOAD: AVG 0.120479 MAX 0.17335 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 18520.1 LOAD: AVG 0.120479 MAX 0.17335 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 18520.1 LOAD: AVG 0.120479 MAX 0.17335 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: ============== END OF LOAD BALANCING =============== 18520.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18520.1 PRESSURE: 7041000 -253.871 -85.4532 242.229 -85.4527 -295.017 -43.8969 242.23 -43.8969 -228.487 GPRESSURE: 7041000 -201.831 -87.5042 290.424 -151.775 -253.392 -32.3919 116.378 -59.8088 -229.684 PRESSAVG: 7041000 -4.05543 -21.3282 7.0607 -21.3282 14.2812 4.57542 7.06067 4.57546 -26.1452 GPRESSAVG: 7041000 -3.95704 -22.055 6.79271 -21.3886 14.5399 4.58972 7.15527 4.08797 -26.4251 TIMING: 7041000 CPU: 18518.3, 0.00261889/step Wall: 18518.3, 0.00261889/step, 2.15258 hours remaining, 210.175781 MB of memory in use. ENERGY: 7041000 644.8072 1917.2284 1874.3412 97.2092 -212687.4795 17827.6447 0.0000 0.0000 34457.8044 -155868.4445 298.3039 -190326.2489 -155779.6212 298.5685 -259.1248 -228.3024 562934.8684 -5.3065 -5.2808 PRESSURE: 7042000 -275.844 83.9598 56.8742 83.9596 80.366 -28.0387 56.8731 -28.0396 -32.7877 GPRESSURE: 7042000 -224.684 109.516 48.1967 34.6946 86.4946 64.0816 80.5304 -48.8913 18.7172 PRESSAVG: 7042000 -21.0643 18.1118 -1.98498 18.1118 -16.1124 19.8987 -1.985 19.8987 29.938 GPRESSAVG: 7042000 -21.0869 18.5759 -1.70059 18.1858 -16.3429 19.4275 -2.66097 20.3654 30.2147 TIMING: 7042000 CPU: 18520.9, 0.00259505/step Wall: 18520.9, 0.00259505/step, 2.13226 hours remaining, 210.175781 MB of memory in use. ENERGY: 7042000 671.5169 1910.4168 1855.5657 112.4792 -212975.3353 17986.6429 0.0000 0.0000 34624.0642 -155814.6496 299.7432 -190438.7138 -155724.2069 298.9442 -76.0885 -39.8242 560754.9137 -2.4129 -2.4050 PRESSURE: 7043000 -43.4887 122.093 -59.259 122.094 108.656 40.4822 -59.2595 40.4829 -85.332 GPRESSURE: 7043000 -19.7202 153.826 -93.2499 78.4876 148.231 -44.4709 -44.0314 122.628 -52.708 PRESSAVG: 7043000 0.136039 13.4709 12.2764 13.4709 5.33042 6.40405 12.2764 6.40405 -0.520411 GPRESSAVG: 7043000 0.138827 13.4037 12.3621 13.5497 5.28328 6.48863 12.5829 6.58166 -0.520472 TIMING: 7043000 CPU: 18523.5, 0.00260186/step Wall: 18523.5, 0.00260186/step, 2.13714 hours remaining, 210.175781 MB of memory in use. ENERGY: 7043000 598.1229 1886.6661 1823.7999 114.4855 -213104.9921 18132.3402 0.0000 0.0000 34502.2080 -156047.3696 298.6883 -190549.5776 -155949.6071 298.8657 -6.7216 25.2675 561741.5414 1.6487 1.6339 PRESSURE: 7044000 144.932 28.9319 -47.1637 28.9327 60.0501 55.1645 -47.1636 55.1623 356.403 GPRESSURE: 7044000 134.494 -7.5149 -24.4139 63.4209 136.386 122.222 -112.095 -20.2952 395.696 PRESSAVG: 7044000 -0.0619842 -14.6937 -29.783 -14.6936 -24.5924 -20.4918 -29.783 -20.4918 27.2398 GPRESSAVG: 7044000 -0.00978312 -14.1331 -29.616 -14.4854 -24.4437 -20.5609 -30.0433 -20.1832 27.1459 TIMING: 7044000 CPU: 18526.1, 0.0026086/step Wall: 18526.1, 0.0026086/step, 2.14195 hours remaining, 210.175781 MB of memory in use. ENERGY: 7044000 659.1537 1888.3072 1850.0670 111.2325 -212955.3421 18463.6323 0.0000 0.0000 34546.3910 -155436.5583 299.0708 -189982.9493 -155342.5076 299.3851 187.1284 222.1917 561873.8541 0.8618 0.8975 LDB: ============= START OF LOAD BALANCING ============== 18530.2 LDB: ============== END OF LOAD BALANCING =============== 18530.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18530.2 LDB: ============= START OF LOAD BALANCING ============== 18530.5 LDB: Largest compute 5798 load 0.024739 is 20.6% of average load 0.120378 LDB: Average compute 0.001349 is 1.1% of average load 0.120378 LDB: TIME 18530.5 LOAD: AVG 0.120378 MAX 0.175743 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.711 MB LDB: TIME 18530.5 LOAD: AVG 0.120378 MAX 0.175743 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.91 MB LDB: TIME 18530.5 LOAD: AVG 0.120378 MAX 0.175743 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.91 MB LDB: ============== END OF LOAD BALANCING =============== 18530.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18530.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7045000 WRITING COORDINATES TO RESTART FILE AT STEP 7045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7045000 -0.714931 0.761848 -61.1407 0.7605 103.371 -24.8681 -61.1404 -24.8701 -24.6663 GPRESSURE: 7045000 123.545 -19.6444 -71.7932 11.5018 88.2672 -22.5163 -40.4543 -99.6127 -26.8571 PRESSAVG: 7045000 7.34899 5.08929 -4.09828 5.08926 -0.237231 -3.4583 -4.09828 -3.45832 3.03373 GPRESSAVG: 7045000 7.41613 4.61642 -4.26325 4.8599 -0.342667 -3.53194 -4.21615 -3.91749 3.165 TIMING: 7045000 CPU: 18528.8, 0.00272524/step Wall: 18528.8, 0.00272524/step, 2.23697 hours remaining, 210.375000 MB of memory in use. ENERGY: 7045000 584.6424 1805.6910 1878.0239 114.7509 -212603.0518 18185.7188 0.0000 0.0000 34481.6269 -155552.5978 298.5101 -190034.2247 -155458.4824 300.1813 25.9966 61.6516 562672.2907 3.3818 3.4128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7045000 PRESSURE: 7046000 365.009 -88.7347 -110.955 -88.7343 -39.2196 -5.07852 -110.956 -5.07807 -109.396 GPRESSURE: 7046000 400.942 -181.459 -54.5375 -32.7581 -31.8111 49.795 -129.049 -76.481 -50.0032 PRESSAVG: 7046000 4.83632 8.42222 4.8856 8.4222 -3.71618 -2.48335 4.88565 -2.48342 -4.21687 GPRESSAVG: 7046000 4.58871 8.68974 4.81246 8.70094 -3.53785 -2.45574 4.9412 -2.49386 -4.19387 TIMING: 7046000 CPU: 18531.4, 0.00260924/step Wall: 18531.4, 0.00260924/step, 2.14103 hours remaining, 210.375000 MB of memory in use. ENERGY: 7046000 666.4008 1895.2201 1854.7417 103.7610 -213238.3545 18427.9499 0.0000 0.0000 34556.0044 -155734.2767 299.1540 -190290.2810 -155637.6484 299.5243 72.1311 106.3758 561819.2986 -1.0322 -1.0477 PRESSURE: 7047000 -174.281 33.2328 159.783 33.2324 -313.601 139.632 159.783 139.632 -108.77 GPRESSURE: 7047000 -147.489 -80.1893 167.607 42.2294 -290.554 101.112 98.4587 144.407 -80.8102 PRESSAVG: 7047000 0.649941 -14.2569 -11.2742 -14.2569 3.49153 -12.4451 -11.2741 -12.4451 9.01016 GPRESSAVG: 7047000 0.932838 -14.0836 -11.4833 -14.5469 3.36391 -12.0502 -11.2247 -12.4074 9.09186 TIMING: 7047000 CPU: 18534, 0.00261056/step Wall: 18534, 0.00261056/step, 2.14138 hours remaining, 210.375000 MB of memory in use. ENERGY: 7047000 663.4022 1875.9952 1848.0876 106.6101 -212797.7470 17997.6431 0.0000 0.0000 34536.3816 -155769.6273 298.9841 -190306.0089 -155667.1110 299.4876 -198.8839 -172.9511 563610.2712 4.3839 4.4629 PRESSURE: 7048000 -57.4836 -123.402 114.9 -123.402 -233.777 42.1804 114.9 42.1794 -104.009 GPRESSURE: 7048000 -53.4794 -121.614 102.592 -102.202 -189.155 62.8363 103.991 63.9618 -53.5668 PRESSAVG: 7048000 22.3939 -8.42336 4.14219 -8.42342 -20.9698 45.9658 4.14217 45.9658 11.4678 GPRESSAVG: 7048000 22.1865 -8.34753 4.43455 -8.55468 -20.7126 45.9837 3.84867 46.0709 11.3492 TIMING: 7048000 CPU: 18536.6, 0.00260222/step Wall: 18536.6, 0.00260222/step, 2.13382 hours remaining, 210.375000 MB of memory in use. ENERGY: 7048000 655.1307 1930.6256 1833.9559 110.4583 -212498.4982 17962.4669 0.0000 0.0000 34492.3126 -155513.5482 298.6026 -190005.8609 -155424.0203 299.6279 -131.7566 -98.7338 561842.6683 4.2973 4.2744 LDB: ============= START OF LOAD BALANCING ============== 18540.8 LDB: ============== END OF LOAD BALANCING =============== 18540.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18540.8 LDB: ============= START OF LOAD BALANCING ============== 18541 LDB: Largest compute 5797 load 0.024027 is 20.0% of average load 0.120419 LDB: Average compute 0.001346 is 1.1% of average load 0.120419 LDB: TIME 18541 LOAD: AVG 0.120419 MAX 0.172989 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 18541 LOAD: AVG 0.120419 MAX 0.172989 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: TIME 18541 LOAD: AVG 0.120419 MAX 0.172989 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: ============== END OF LOAD BALANCING =============== 18541 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18541.1 PRESSURE: 7049000 235.485 40.1668 28.6835 40.1666 127.998 92.6392 28.6829 92.641 -184.914 GPRESSURE: 7049000 250.406 52.5588 -7.02536 -20.6549 142.434 126.156 92.8564 51.7898 -112.476 PRESSAVG: 7049000 -14.8156 5.75363 20.8244 5.75361 -3.72309 -8.34925 20.8244 -8.34923 18.971 GPRESSAVG: 7049000 -14.7029 5.87355 20.6596 5.86744 -4.06463 -8.16659 20.698 -8.62855 19.0909 TIMING: 7049000 CPU: 18539.3, 0.00261776/step Wall: 18539.3, 0.00261776/step, 2.14584 hours remaining, 210.945312 MB of memory in use. ENERGY: 7049000 624.1823 1884.1485 1832.2774 111.6294 -213090.3882 18326.2793 0.0000 0.0000 34789.1876 -155522.6837 301.1727 -190311.8712 -155433.9030 299.5907 59.5230 93.4549 560978.5174 0.1441 0.1078 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7050000 WRITING COORDINATES TO RESTART FILE AT STEP 7050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7050000 120.741 107.827 23.3196 107.826 718.549 7.9903 23.3196 7.99188 249.388 GPRESSURE: 7050000 138.487 12.0757 42.4574 219.377 745.695 -0.0981542 -12.7108 23.6987 298.972 PRESSAVG: 7050000 -17.9473 -10.7469 -11.8283 -10.7469 -3.00702 2.31274 -11.8283 2.31271 9.74149 GPRESSAVG: 7050000 -17.9601 -11.0255 -12.2904 -10.9712 -2.92032 2.17554 -11.2993 2.07511 9.82318 TIMING: 7050000 CPU: 18542, 0.00275491/step Wall: 18542, 0.00275491/step, 2.25749 hours remaining, 211.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7050000 575.3223 1947.3428 1847.2126 109.9213 -213102.3142 18658.4210 0.0000 0.0000 34444.1583 -155519.9359 298.1857 -189964.0941 -155430.4445 299.3752 362.8926 394.3845 562338.6275 -3.7376 -3.6857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7050000 PRESSURE: 7051000 186.133 88.8423 -65.0866 88.8411 -72.7042 68.3703 -65.0867 68.3698 123.01 GPRESSURE: 7051000 175.289 128.44 -113.157 82.7167 -52.2203 75.7228 37.4279 -0.020048 207.06 PRESSAVG: 7051000 18.7828 -22.2228 22.0854 -22.2228 -15.4263 1.60654 22.0854 1.60653 -1.94323 GPRESSAVG: 7051000 18.7813 -21.9525 22.2257 -22.071 -15.4173 2.01415 21.9077 1.42413 -2.00166 TIMING: 7051000 CPU: 18544.6, 0.00260476/step Wall: 18544.6, 0.00260476/step, 2.13373 hours remaining, 211.148438 MB of memory in use. ENERGY: 7051000 604.0110 1935.1303 1823.0261 118.7709 -212594.9046 18167.5808 0.0000 0.0000 34595.7192 -155350.6662 299.4978 -189946.3854 -155258.3504 299.9004 78.8129 110.0430 561525.7598 0.4711 0.4541 PRESSURE: 7052000 -6.78613 8.88892 81.8505 8.88997 185.239 -89.2609 81.8502 -89.2595 -62.4399 GPRESSURE: 7052000 92.2474 -51.3632 32.5248 33.9286 209.805 -167.523 28.4866 -39.3818 -94.5233 PRESSAVG: 7052000 19.1624 4.54644 2.78843 4.54645 21.8097 -1.32801 2.78844 -1.32798 -44.7777 GPRESSAVG: 7052000 19.3832 4.09535 3.48119 4.68852 21.6068 -1.51578 2.67452 -0.793809 -44.8959 TIMING: 7052000 CPU: 18547.2, 0.00260668/step Wall: 18547.2, 0.00260668/step, 2.13458 hours remaining, 211.148438 MB of memory in use. ENERGY: 7052000 644.2649 1955.7357 1819.3574 101.5596 -212295.1677 18131.0160 0.0000 0.0000 34376.0973 -155267.1368 297.5965 -189643.2341 -155178.5596 300.0773 38.6709 69.1764 563219.8269 -1.2685 -1.3019 LDB: ============= START OF LOAD BALANCING ============== 18551.4 LDB: ============== END OF LOAD BALANCING =============== 18551.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18551.4 LDB: ============= START OF LOAD BALANCING ============== 18551.6 LDB: Largest compute 5798 load 0.023621 is 19.6% of average load 0.120400 LDB: Average compute 0.001353 is 1.1% of average load 0.120400 LDB: TIME 18551.6 LOAD: AVG 0.1204 MAX 0.172359 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 18551.6 LOAD: AVG 0.1204 MAX 0.172359 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.426 MB LDB: TIME 18551.6 LOAD: AVG 0.1204 MAX 0.172359 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.426 MB LDB: ============== END OF LOAD BALANCING =============== 18551.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18551.6 PRESSURE: 7053000 3.1997 27.0438 104.774 27.0438 194.021 -53.1923 104.774 -53.1921 -118.668 GPRESSURE: 7053000 40.6817 54.6146 15.0408 -24.3404 176.14 -76.3256 134.722 -69.1524 -45.5649 PRESSAVG: 7053000 -20.5633 12.1812 21.6875 12.1812 7.16391 -21.0495 21.6875 -21.0495 14.0302 GPRESSAVG: 7053000 -20.4898 12.7781 21.0472 12.0403 7.16596 -21.1422 21.74 -21.4588 13.7439 TIMING: 7053000 CPU: 18549.8, 0.00262018/step Wall: 18549.8, 0.00262018/step, 2.14491 hours remaining, 211.253906 MB of memory in use. ENERGY: 7053000 613.0747 1884.0345 1862.7557 113.8578 -213160.1595 18306.5591 0.0000 0.0000 34755.0125 -155624.8651 300.8768 -190379.8776 -155525.6274 300.0737 26.1839 57.0854 561344.7455 0.2103 0.1400 PRESSURE: 7054000 -29.406 46.6265 -63.2211 46.6273 -150.835 62.3628 -63.2222 62.3631 178.479 GPRESSURE: 7054000 32.1849 38.6385 -40.8002 78.0515 -147.557 150.999 36.029 88.428 212.349 PRESSAVG: 7054000 2.6864 -22.9472 44.1987 -22.9472 20.0663 -10.3947 44.1987 -10.3947 -13.093 GPRESSAVG: 7054000 2.62966 -23.316 44.236 -22.8309 20.0155 -10.4611 44.0347 -9.90525 -13.0726 TIMING: 7054000 CPU: 18552.4, 0.00259525/step Wall: 18552.4, 0.00259525/step, 2.12378 hours remaining, 211.457031 MB of memory in use. ENERGY: 7054000 624.8809 1918.1091 1860.7744 121.4165 -212598.5186 18076.6302 0.0000 0.0000 34436.3603 -155560.3471 298.1182 -189996.7075 -155470.1386 299.7154 -0.5874 32.3257 563065.1408 3.2199 3.1909 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7055000 WRITING COORDINATES TO RESTART FILE AT STEP 7055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7055000 -71.438 103.962 -38.9822 103.962 -234.522 -14.7896 -38.983 -14.7916 5.51278 GPRESSURE: 7055000 -61.7956 152.497 -24.1244 41.8912 -212.909 51.032 5.7833 -30.4925 72.4379 PRESSAVG: 7055000 5.1322 -18.1835 11.6083 -18.1835 15.8392 -26.2817 11.6082 -26.2817 -10.8849 GPRESSAVG: 7055000 5.33878 -18.5858 11.8204 -18.2188 15.6125 -26.7741 11.0172 -26.2249 -10.7626 TIMING: 7055000 CPU: 18555.1, 0.00262122/step Wall: 18555.1, 0.00262122/step, 2.1443 hours remaining, 211.457031 MB of memory in use. ENERGY: 7055000 650.9732 1865.4003 1853.1165 112.8735 -212658.5334 18114.3396 0.0000 0.0000 34522.4898 -155539.3406 298.8638 -190061.8304 -155451.1966 299.5966 -100.1492 -67.4224 562706.1303 3.3622 3.3962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7055000 PRESSURE: 7056000 -64.9797 19.9298 111.483 19.9308 48.0262 57.0467 111.482 57.0465 15.3639 GPRESSURE: 7056000 3.20907 -1.56838 58.2317 30.8072 32.3796 -8.39286 94.2355 56.6395 56.4649 PRESSAVG: 7056000 18.5736 -16.6958 41.2398 -16.6957 8.34227 -7.68384 41.2398 -7.68383 -29.3842 GPRESSAVG: 7056000 18.5935 -16.7856 40.9388 -16.563 8.24816 -7.38318 41.6035 -7.7703 -29.3137 TIMING: 7056000 CPU: 18557.7, 0.00259966/step Wall: 18557.7, 0.00259966/step, 2.12594 hours remaining, 211.457031 MB of memory in use. ENERGY: 7056000 636.4157 1887.3425 1827.5889 111.1275 -212957.5686 18347.8860 0.0000 0.0000 34564.9137 -155582.2943 299.2311 -190147.2080 -155480.8584 299.4974 -0.5299 30.6845 563294.9476 -0.8228 -0.8240 LDB: ============= START OF LOAD BALANCING ============== 18561.8 LDB: ============== END OF LOAD BALANCING =============== 18561.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18561.8 LDB: ============= START OF LOAD BALANCING ============== 18562.1 LDB: Largest compute 5797 load 0.023536 is 19.6% of average load 0.120382 LDB: Average compute 0.001352 is 1.1% of average load 0.120382 LDB: TIME 18562.1 LOAD: AVG 0.120382 MAX 0.171692 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 18562.1 LOAD: AVG 0.120382 MAX 0.171692 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: TIME 18562.1 LOAD: AVG 0.120382 MAX 0.171692 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: ============== END OF LOAD BALANCING =============== 18562.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18562.1 PRESSURE: 7057000 -393.45 52.28 72.6258 52.2801 -153.572 -24.8684 72.6251 -24.8704 -262.488 GPRESSURE: 7057000 -344.48 53.9717 27.4595 84.1203 -129.856 -90.4612 136.032 -39.4919 -235.689 PRESSAVG: 7057000 -1.85103 -30.9791 -17.952 -30.9791 42.4379 14.7842 -17.952 14.7842 -16.8361 GPRESSAVG: 7057000 -2.08881 -30.9029 -17.9538 -30.7892 42.8655 14.6308 -17.598 15.031 -17.1498 TIMING: 7057000 CPU: 18560.3, 0.00261032/step Wall: 18560.3, 0.00261032/step, 2.13393 hours remaining, 211.324219 MB of memory in use. ENERGY: 7057000 643.1510 1828.0229 1835.2151 119.6397 -212630.0106 17911.7532 0.0000 0.0000 34628.4836 -155663.7452 299.7814 -190292.2287 -155575.2098 299.5610 -269.8367 -236.6753 563502.0563 7.9169 7.8756 PRESSURE: 7058000 -72.604 64.3735 -2.10944 64.3726 -310.983 116.547 -2.10898 116.549 -66.5396 GPRESSURE: 7058000 -7.54709 62.8744 26.3876 65.502 -328.33 103.92 14.1174 78.0165 -13.0988 PRESSAVG: 7058000 -13.4734 21.7101 -21.3956 21.7101 30.5444 -1.05476 -21.3957 -1.05477 -24.6502 GPRESSAVG: 7058000 -13.3157 21.8302 -21.0597 21.6861 30.1976 -1.31932 -22.0004 -1.50116 -24.5064 TIMING: 7058000 CPU: 18562.9, 0.00259375/step Wall: 18562.9, 0.00259375/step, 2.11967 hours remaining, 211.324219 MB of memory in use. ENERGY: 7058000 645.5002 1860.5388 1868.8119 112.0886 -213333.7189 18213.8858 0.0000 0.0000 34419.9219 -156212.9717 297.9759 -190632.8936 -156120.6682 299.6020 -150.0422 -116.3252 561340.1255 -2.5264 -2.5415 PRESSURE: 7059000 -126.562 132.765 23.4656 132.764 191.909 62.6041 23.4659 62.6039 -58.5479 GPRESSURE: 7059000 -90.7019 88.2262 -5.89685 165.279 208.285 127.74 -2.89573 -19.3009 -7.41681 PRESSAVG: 7059000 -8.50001 3.67093 -3.90711 3.67097 27.5819 2.31834 -3.9071 2.31838 -5.37311 GPRESSAVG: 7059000 -8.34905 3.2987 -3.94339 3.14194 27.4232 2.55008 -3.94264 2.66611 -5.2744 TIMING: 7059000 CPU: 18565.5, 0.00259983/step Wall: 18565.5, 0.00259983/step, 2.12392 hours remaining, 211.324219 MB of memory in use. ENERGY: 7059000 623.3336 1825.3327 1827.6944 123.2726 -213810.8041 18538.1854 0.0000 0.0000 34553.4234 -156319.5619 299.1316 -190872.9853 -156225.3251 298.0451 2.2662 36.7220 561437.9291 4.5696 4.5999 PRESSURE: 7060000 -130.678 137.349 -36.9326 137.349 123.392 88.3353 -36.9324 88.3344 198.937 GPRESSURE: 7060000 -117.207 121.394 6.64164 168.529 214.008 94.7287 -103.793 113.189 193.817 PRESSAVG: 7060000 -19.2185 21.2882 -15.6268 21.2882 30.823 22.1277 -15.6268 22.1277 -23.9863 GPRESSAVG: 7060000 -19.5009 21.4921 -15.9218 21.6658 31.0338 21.9897 -14.9678 22.2015 -23.9521 TIMING: 7060000 CPU: 18568.1, 0.00259771/step Wall: 18568.1, 0.00259771/step, 2.12146 hours remaining, 211.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7060000 660.3517 1882.7386 1794.6618 114.7874 -213395.0318 18397.9967 0.0000 0.0000 34514.4852 -156030.0104 298.7946 -190544.4956 -155929.6452 297.6385 63.8838 96.8727 563293.3647 -4.1273 -4.1397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7060000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7060000 WRITING COORDINATES TO RESTART FILE AT STEP 7060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18572.3 LDB: ============== END OF LOAD BALANCING =============== 18572.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18572.3 LDB: ============= START OF LOAD BALANCING ============== 18572.6 LDB: Largest compute 5797 load 0.025169 is 20.9% of average load 0.120464 LDB: Average compute 0.001352 is 1.1% of average load 0.120464 LDB: TIME 18572.6 LOAD: AVG 0.120464 MAX 0.169322 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 18572.6 LOAD: AVG 0.120464 MAX 0.169322 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 18572.6 LOAD: AVG 0.120464 MAX 0.169322 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: ============== END OF LOAD BALANCING =============== 18572.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18572.6 PRESSURE: 7061000 -182.382 -124.589 6.26921 -124.589 95.6276 111.465 6.26911 111.466 -229.559 GPRESSURE: 7061000 -142.28 -152.879 -15.4054 -122.981 136.065 109.89 42.6358 40.4884 -216.671 PRESSAVG: 7061000 3.54481 14.1729 13.162 14.1729 -33.7342 -5.5971 13.1619 -5.59709 32.6202 GPRESSAVG: 7061000 3.3717 13.9174 13.1323 13.9499 -33.7498 -5.4588 13.0271 -5.94794 32.3296 TIMING: 7061000 CPU: 18570.8, 0.00273592/step Wall: 18570.8, 0.00273592/step, 2.23358 hours remaining, 211.257812 MB of memory in use. ENERGY: 7061000 687.8495 1896.1131 1836.9658 103.4322 -213027.9671 18097.4553 0.0000 0.0000 34516.9742 -155889.1769 298.8161 -190406.1511 -155793.5894 298.1573 -105.4377 -74.2955 562273.7005 0.8103 0.6505 PRESSURE: 7062000 -12.6979 29.1189 231.102 29.1189 27.9444 -25.5484 231.102 -25.5499 -191.41 GPRESSURE: 7062000 -12.7219 25.307 291.769 -41.8463 109.157 34.2074 230.644 -54.7181 -174.976 PRESSAVG: 7062000 7.71605 50.824 22.7907 50.824 4.3844 -26.1178 22.7907 -26.1178 -15.3678 GPRESSAVG: 7062000 7.84826 50.7804 22.5605 50.9495 4.53357 -25.6272 23.0149 -25.9006 -15.2257 TIMING: 7062000 CPU: 18573.4, 0.00260417/step Wall: 18573.4, 0.00260417/step, 2.1253 hours remaining, 211.257812 MB of memory in use. ENERGY: 7062000 646.8325 1914.1143 1828.8261 116.5784 -212905.8503 18079.1886 0.0000 0.0000 34386.3021 -155934.0084 297.6849 -190320.3105 -155845.0165 298.6440 -58.7210 -26.1802 560011.1685 -1.0891 -0.9480 PRESSURE: 7063000 121.759 9.29659 -123.239 9.29656 84.2889 77.0694 -123.238 77.0693 -146.556 GPRESSURE: 7063000 181.386 -135.603 -211.071 28.3457 69.5659 101.672 -88.2905 139.224 -85.3822 PRESSAVG: 7063000 20.864 9.40921 22.4765 9.40921 -0.922278 -34.2728 22.4765 -34.2729 -7.82199 GPRESSAVG: 7063000 21.0865 9.41655 22.7151 9.48343 -1.20459 -34.4511 22.0647 -34.1676 -7.81836 TIMING: 7063000 CPU: 18576, 0.00260067/step Wall: 18576, 0.00260067/step, 2.12172 hours remaining, 211.257812 MB of memory in use. ENERGY: 7063000 637.2154 1879.6391 1853.2467 107.7751 -212641.4491 18006.0110 0.0000 0.0000 34772.9019 -155384.6598 301.0317 -190157.5617 -155292.7161 299.8383 19.8308 55.1901 561608.6692 4.0399 4.0212 PRESSURE: 7064000 33.542 -48.1593 52.5211 -48.1576 197.397 -254.721 52.5197 -254.722 201.872 GPRESSURE: 7064000 35.8607 -111.699 3.49325 -1.12297 216.762 -223.002 105.15 -257.397 290.449 PRESSAVG: 7064000 4.66267 0.376652 -14.4195 0.376629 -32.0638 -1.27432 -14.4195 -1.27431 33.216 GPRESSAVG: 7064000 4.60619 0.553431 -14.5809 -0.0656114 -31.8286 -1.1967 -14.1577 -1.36466 33.0602 TIMING: 7064000 CPU: 18578.6, 0.00260297/step Wall: 18578.6, 0.00260297/step, 2.12286 hours remaining, 211.257812 MB of memory in use. ENERGY: 7064000 616.2392 1872.6020 1852.8436 110.8972 -212916.3607 18225.4314 0.0000 0.0000 34713.9337 -155524.4136 300.5212 -190238.3473 -155431.4013 300.5118 144.2701 181.0241 561825.6651 1.9383 1.9459 LDB: ============= START OF LOAD BALANCING ============== 18582.7 LDB: ============== END OF LOAD BALANCING =============== 18582.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18582.7 LDB: ============= START OF LOAD BALANCING ============== 18583 LDB: Largest compute 5797 load 0.024377 is 20.2% of average load 0.120471 LDB: Average compute 0.001357 is 1.1% of average load 0.120471 LDB: TIME 18583 LOAD: AVG 0.120471 MAX 0.171991 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 18583 LOAD: AVG 0.120471 MAX 0.171991 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: TIME 18583 LOAD: AVG 0.120471 MAX 0.171991 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: ============== END OF LOAD BALANCING =============== 18583 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18583 PRESSURE: 7065000 -73.1106 6.15303 -16.3468 6.15293 103.406 -92.5799 -16.3473 -92.581 -205.318 GPRESSURE: 7065000 51.9233 53.7914 41.5545 -41.3485 97.5465 -62.3049 -48.1611 -150.464 -229.886 PRESSAVG: 7065000 -2.6335 9.20508 -7.12197 9.20505 -6.10407 -9.06921 -7.12196 -9.06913 12.4351 GPRESSAVG: 7065000 -2.52399 9.4486 -6.56584 9.23929 -6.22009 -9.77046 -7.06438 -9.00653 12.4499 TIMING: 7065000 CPU: 18581.2, 0.00261526/step Wall: 18581.2, 0.00261526/step, 2.13217 hours remaining, 211.324219 MB of memory in use. ENERGY: 7065000 645.4721 1911.5851 1830.4116 111.5694 -212451.5325 18026.6545 0.0000 0.0000 34282.3994 -155643.4405 296.7854 -189925.8399 -155538.9071 300.3220 -58.3410 -26.8053 564036.3896 1.2325 1.2353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7065000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7065000 WRITING COORDINATES TO RESTART FILE AT STEP 7065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7066000 245.061 -44.1949 52.3313 -44.1948 -121.949 37.6312 52.3312 37.6304 58.0649 GPRESSURE: 7066000 245.928 -28.6592 -66.0491 -154.795 -56.6681 6.02778 130.424 88.2786 91.0117 PRESSAVG: 7066000 18.9956 7.67134 4.70368 7.67134 -5.67639 -11.1643 4.70366 -11.1643 -11.7695 GPRESSAVG: 7066000 18.9684 7.49558 4.70613 7.71524 -5.41402 -10.931 4.33401 -11.4704 -11.7263 TIMING: 7066000 CPU: 18583.9, 0.00263928/step Wall: 18583.9, 0.00263928/step, 2.15102 hours remaining, 211.324219 MB of memory in use. ENERGY: 7066000 643.5713 1969.2939 1801.5524 115.1850 -213114.7714 18283.9203 0.0000 0.0000 34431.7813 -155869.4672 298.0786 -190301.2485 -155786.8750 298.6276 60.3923 93.4239 562075.9407 0.5166 0.6093 PRESSURE: 7067000 14.3938 110.633 94.7264 110.633 152.967 176.593 94.7281 176.593 -117.905 GPRESSURE: 7067000 23.61 165.402 87.3361 92.1835 168.995 146.075 33.5929 178.682 -56.2416 PRESSAVG: 7067000 21.7782 6.48613 20.6742 6.48615 -16.9256 -6.95563 20.6742 -6.95565 2.47358 GPRESSAVG: 7067000 21.8513 6.90235 20.3771 6.03049 -16.8433 -6.70217 21.04 -6.61479 2.3132 TIMING: 7067000 CPU: 18586.5, 0.00260818/step Wall: 18586.5, 0.00260818/step, 2.12494 hours remaining, 211.324219 MB of memory in use. ENERGY: 7067000 622.1118 1896.4856 1823.3426 109.2325 -212830.0879 18086.7083 0.0000 0.0000 34599.1345 -155693.0726 299.5274 -190292.2071 -155593.0027 299.3420 16.4853 45.4544 562236.8667 2.4421 2.4404 PRESSURE: 7068000 2.81156 -16.6754 -253.947 -16.6753 -34.705 130.852 -253.947 130.852 -6.12869 GPRESSURE: 7068000 97.8912 21.2837 -176.957 -31.8195 28.0158 142.472 -302.449 129.066 -65.9249 PRESSAVG: 7068000 0.00136494 19.1679 -13.9452 19.1679 -13.6902 -5.90288 -13.9452 -5.90291 10.7763 GPRESSAVG: 7068000 0.0376808 18.4577 -13.5054 19.9021 -13.64 -6.29322 -13.8074 -6.18768 10.96 TIMING: 7068000 CPU: 18589.1, 0.00261075/step Wall: 18589.1, 0.00261075/step, 2.12631 hours remaining, 211.324219 MB of memory in use. ENERGY: 7068000 642.6008 1950.7309 1832.4760 107.4814 -213032.0665 18155.5219 0.0000 0.0000 34507.1658 -155836.0897 298.7312 -190343.2555 -155749.0598 299.4223 -12.6740 19.9940 560953.0524 -0.9708 -0.8807 LDB: ============= START OF LOAD BALANCING ============== 18593.2 LDB: ============== END OF LOAD BALANCING =============== 18593.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18593.2 LDB: ============= START OF LOAD BALANCING ============== 18593.5 LDB: Largest compute 5797 load 0.024769 is 20.6% of average load 0.120399 LDB: Average compute 0.001361 is 1.1% of average load 0.120399 LDB: TIME 18593.5 LOAD: AVG 0.120399 MAX 0.172866 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.094 MB LDB: TIME 18593.5 LOAD: AVG 0.120399 MAX 0.172866 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: TIME 18593.5 LOAD: AVG 0.120399 MAX 0.172866 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18593.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18593.5 PRESSURE: 7069000 79.8267 57.9698 57.2782 57.9693 63.5861 -49.2721 57.2782 -49.2725 -7.49946 GPRESSURE: 7069000 130.002 89.9412 131.549 124.765 59.9811 -24.115 -34.3687 -26.2461 49.0595 PRESSAVG: 7069000 -0.206919 8.09071 -6.29931 8.09072 -10.098 8.66341 -6.29927 8.66344 0.324046 GPRESSAVG: 7069000 0.054243 8.39095 -6.27173 7.96682 -10.34 9.22275 -6.4382 8.87213 0.152744 TIMING: 7069000 CPU: 18591.7, 0.00262959/step Wall: 18591.7, 0.00262959/step, 2.14092 hours remaining, 212.152344 MB of memory in use. ENERGY: 7069000 643.5064 1865.9246 1851.1948 106.2349 -212836.8567 18211.1044 0.0000 0.0000 34585.2987 -155573.5928 299.4076 -190158.8915 -155477.0351 299.5376 45.3044 79.6808 561482.4774 -3.3270 -3.3777 PRESSURE: 7070000 -214.973 -60.3377 -35.1068 -60.3381 14.4946 -9.95424 -35.1065 -9.95461 -88.9881 GPRESSURE: 7070000 -235.272 -47.4989 -21.2921 -71.425 63.6258 -1.44702 -7.19621 -26.4991 -16.8782 PRESSAVG: 7070000 18.9473 -22.592 11.8694 -22.592 -16.5727 48.6395 11.8694 48.6395 -1.70431 GPRESSAVG: 7070000 18.9262 -22.5416 12.4745 -23.3688 -16.7642 48.5798 11.5402 48.7853 -1.73995 TIMING: 7070000 CPU: 18594.3, 0.00260833/step Wall: 18594.3, 0.00260833/step, 2.12289 hours remaining, 212.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7070000 643.9983 1870.0968 1816.0390 101.1782 -213033.0740 18082.1732 0.0000 0.0000 34774.4022 -155745.1865 301.0447 -190519.5886 -155648.9103 299.2452 -96.4887 -62.8415 561319.1270 0.2234 0.1407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7070000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7070000 WRITING COORDINATES TO RESTART FILE AT STEP 7070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7071000 -289.784 117.567 123.529 117.568 -31.4361 -32.4924 123.529 -32.4923 -136.575 GPRESSURE: 7071000 -226.639 123.15 253.814 67.3395 -16.3377 -33.825 82.9876 -62.6568 -108.004 PRESSAVG: 7071000 -19.0245 -23.197 33.0669 -23.197 52.5871 -2.77106 33.0669 -2.7711 -37.0212 GPRESSAVG: 7071000 -18.9493 -23.6538 32.3031 -22.6601 52.746 -2.42859 33.3953 -3.78852 -37.2223 TIMING: 7071000 CPU: 18596.9, 0.00262834/step Wall: 18596.9, 0.00262834/step, 2.13844 hours remaining, 212.277344 MB of memory in use. ENERGY: 7071000 648.0388 1847.0563 1822.5026 112.7614 -212343.2034 17956.1004 0.0000 0.0000 34492.0955 -155464.6485 298.6007 -189956.7439 -155367.8561 299.2422 -152.5984 -116.9935 563215.2305 -1.1528 -1.1419 PRESSURE: 7072000 -182.154 84.1036 112.631 84.1036 -122.582 -147.048 112.631 -147.048 -358.278 GPRESSURE: 7072000 -161.086 103.47 124.617 95.4745 -16.4103 -207.084 106.147 -37.1494 -372.515 PRESSAVG: 7072000 -18.5244 31.3166 3.48475 31.3166 -5.48692 -15.3001 3.48474 -15.3001 39.9535 GPRESSAVG: 7072000 -18.5764 31.2639 3.66193 31.4965 -5.19481 -15.8039 3.52184 -14.2429 39.7948 TIMING: 7072000 CPU: 18599.5, 0.00260936/step Wall: 18599.5, 0.00260936/step, 2.12228 hours remaining, 212.277344 MB of memory in use. ENERGY: 7072000 649.6062 1890.6192 1837.3811 121.8192 -212662.1418 17913.7990 0.0000 0.0000 34677.9313 -155570.9858 300.2095 -190248.9171 -155476.3142 299.5978 -221.0046 -183.3370 563045.2231 5.3140 5.3412 LDB: ============= START OF LOAD BALANCING ============== 18603.7 LDB: ============== END OF LOAD BALANCING =============== 18603.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18603.7 LDB: ============= START OF LOAD BALANCING ============== 18604 LDB: Largest compute 5798 load 0.023645 is 19.6% of average load 0.120394 LDB: Average compute 0.001356 is 1.1% of average load 0.120394 LDB: TIME 18604 LOAD: AVG 0.120394 MAX 0.173256 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.379 MB LDB: TIME 18604 LOAD: AVG 0.120394 MAX 0.173256 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: TIME 18604 LOAD: AVG 0.120394 MAX 0.173256 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: ============== END OF LOAD BALANCING =============== 18604 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18604 PRESSURE: 7073000 80.0544 145.63 -142.72 145.63 60.8823 -95.1361 -142.721 -95.1375 313.072 GPRESSURE: 7073000 141.823 53.646 -183.68 196.358 68.4529 -77.3588 -146.104 -106.698 336.193 PRESSAVG: 7073000 13.0514 13.571 22.4575 13.571 18.3935 -4.94211 22.4575 -4.9421 -21.6172 GPRESSAVG: 7073000 13.0725 13.6287 22.3474 13.6154 18.3764 -4.75154 22.4933 -5.6711 -21.6885 TIMING: 7073000 CPU: 18602.2, 0.00262016/step Wall: 18602.2, 0.00262016/step, 2.13033 hours remaining, 213.375000 MB of memory in use. ENERGY: 7073000 622.8960 1821.6637 1830.5827 100.4993 -213460.8551 18479.7747 0.0000 0.0000 34660.2043 -155945.2345 300.0561 -190605.4387 -155859.1405 299.1248 151.3363 182.1565 559822.8214 3.2759 3.2535 PRESSURE: 7074000 38.3932 7.02122 -30.2372 7.01998 154.848 309.623 -30.2361 309.625 332.939 GPRESSURE: 7074000 134.004 13.4188 -67.737 35.4672 179.03 329.974 -65.879 287.072 323.341 PRESSAVG: 7074000 -0.152924 25.2321 -5.36469 25.2321 -19.3563 6.56568 -5.36468 6.56567 24.671 GPRESSAVG: 7074000 -0.157208 25.0652 -5.69216 25.5994 -19.3893 6.54401 -5.08938 6.24562 24.7825 TIMING: 7074000 CPU: 18604.8, 0.00260866/step Wall: 18604.8, 0.00260866/step, 2.12026 hours remaining, 213.445312 MB of memory in use. ENERGY: 7074000 660.6741 1865.0882 1826.2293 120.4046 -213452.5668 18518.8154 0.0000 0.0000 34665.0622 -155796.2928 300.0981 -190461.3551 -155701.7882 298.3744 175.3933 212.1248 560390.2678 1.7206 1.7453 PRESSURE: 7075000 138.405 149.343 -153.199 149.343 -102.208 -28.3557 -153.199 -28.3563 248.969 GPRESSURE: 7075000 154.72 210.661 -173.696 90.8488 -43.3165 -34.1027 -105.006 -129.077 258.29 PRESSAVG: 7075000 -20.212 26.041 6.3855 26.041 17.1534 34.9102 6.38552 34.9102 14.9771 GPRESSAVG: 7075000 -20.2318 26.6069 6.55603 25.2168 17.1974 34.5695 6.0009 35.1824 14.9717 TIMING: 7075000 CPU: 18607.4, 0.00260846/step Wall: 18607.4, 0.00260846/step, 2.11937 hours remaining, 213.445312 MB of memory in use. ENERGY: 7075000 598.9669 1811.4480 1856.2012 112.6779 -213254.9145 18253.7419 0.0000 0.0000 34619.6264 -156002.2523 299.7048 -190621.8787 -155903.4783 298.8361 95.0554 123.2313 560640.5910 3.9728 3.9791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7075000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7075000 WRITING COORDINATES TO RESTART FILE AT STEP 7075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7076000 103.488 -119.615 164.305 -119.616 93.9311 -167.98 164.306 -167.98 48.2943 GPRESSURE: 7076000 138.631 -90.713 188.296 -99.4079 165.192 -157.813 235.936 -141.987 47.9996 PRESSAVG: 7076000 -2.38628 39.5573 -14.2205 39.5573 -36.0221 45.6831 -14.2205 45.6832 39.193 GPRESSAVG: 7076000 -2.26234 39.3285 -14.1241 39.8144 -35.9459 45.9893 -13.599 45.5719 39.3668 TIMING: 7076000 CPU: 18610.1, 0.00274259/step Wall: 18610.1, 0.00274259/step, 2.22759 hours remaining, 213.445312 MB of memory in use. ENERGY: 7076000 637.3746 1845.4817 1849.0177 115.8012 -212951.3349 18384.0753 0.0000 0.0000 34157.3456 -155962.2387 295.7028 -190119.5843 -155877.3407 297.9600 81.9045 117.2742 562533.1637 0.2615 0.3862 LDB: ============= START OF LOAD BALANCING ============== 18614.3 LDB: ============== END OF LOAD BALANCING =============== 18614.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18614.3 LDB: ============= START OF LOAD BALANCING ============== 18614.5 LDB: Largest compute 5797 load 0.025409 is 21.1% of average load 0.120334 LDB: Average compute 0.001355 is 1.1% of average load 0.120334 LDB: TIME 18614.5 LOAD: AVG 0.120334 MAX 0.17167 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.344 MB LDB: TIME 18614.5 LOAD: AVG 0.120334 MAX 0.17167 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.492 MB LDB: TIME 18614.5 LOAD: AVG 0.120334 MAX 0.17167 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.492 MB LDB: ============== END OF LOAD BALANCING =============== 18614.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18614.5 PRESSURE: 7077000 -26.0194 8.45608 -12.1747 8.45668 -54.9835 14.1339 -12.1745 14.1332 -102.727 GPRESSURE: 7077000 13.3371 -27.4925 76.4205 79.8151 -5.48444 -24.1765 -18.8707 10.6428 -83.4154 PRESSAVG: 7077000 11.7075 12.5283 1.18464 12.5283 -27.9953 -1.95786 1.18467 -1.95787 12.995 GPRESSAVG: 7077000 11.7474 12.7486 1.2948 12.7501 -27.8768 -1.85233 1.35735 -1.80989 13.003 TIMING: 7077000 CPU: 18612.7, 0.00260979/step Wall: 18612.7, 0.00260979/step, 2.11901 hours remaining, 210.546875 MB of memory in use. ENERGY: 7077000 597.1741 1870.2830 1827.2671 103.1260 -213083.0361 17993.3148 0.0000 0.0000 34226.4196 -156465.4516 296.3007 -190691.8712 -156371.7700 298.1618 -61.2432 -25.1876 560124.7973 -1.0976 -1.0421 PRESSURE: 7078000 -159.185 164.887 248.2 164.885 -12.6234 -96.0457 248.199 -96.0468 4.54314 GPRESSURE: 7078000 -148.515 233.464 224.589 76.1702 50.8389 -101.285 291.739 -175.243 39.4797 PRESSAVG: 7078000 -25.4744 21.1324 36.9936 21.1324 16.818 9.36912 36.9936 9.36915 20.2553 GPRESSAVG: 7078000 -25.7358 20.7405 37.0799 21.0022 16.9598 9.23236 36.4402 9.13668 20.3315 TIMING: 7078000 CPU: 18615.3, 0.00260191/step Wall: 18615.3, 0.00260191/step, 2.11189 hours remaining, 210.750000 MB of memory in use. ENERGY: 7078000 625.0930 1848.1091 1839.5979 116.7956 -213386.8314 18256.4195 0.0000 0.0000 34587.3547 -156113.4616 299.4254 -190700.8163 -156020.1457 297.4054 -55.7552 -19.3987 561414.0846 3.8663 3.8518 PRESSURE: 7079000 -38.2994 116.96 -120.381 116.96 127.895 -40.1387 -120.382 -40.1377 94.473 GPRESSURE: 7079000 47.608 108.463 -72.5774 99.8391 124.701 -28.315 -113.681 -47.387 126.693 PRESSAVG: 7079000 -14.7227 23.9353 -17.3765 23.9353 5.39316 -2.38038 -17.3765 -2.38044 18.2263 GPRESSAVG: 7079000 -14.6388 23.4332 -17.8686 24.0407 5.39009 -2.80349 -17.0704 -1.91037 18.3115 TIMING: 7079000 CPU: 18617.9, 0.00260806/step Wall: 18617.9, 0.00260806/step, 2.11615 hours remaining, 210.750000 MB of memory in use. ENERGY: 7079000 652.8509 1905.3620 1849.1660 108.6356 -213346.8173 18482.5900 0.0000 0.0000 34424.7656 -155923.4471 298.0178 -190348.2127 -155825.6734 298.6490 61.3561 99.6674 562567.4582 2.9656 3.0209 PRESSURE: 7080000 -89.9851 -74.1768 -67.0638 -74.1765 153.291 -156.94 -67.0623 -156.941 -36.1625 GPRESSURE: 7080000 -47.5936 -115.071 -23.7532 -119.49 134.006 -68.7794 -99.5915 -191.184 31.5787 PRESSAVG: 7080000 24.4028 -12.1565 7.55247 -12.1565 -45.5756 -10.5282 7.55247 -10.5282 33.022 GPRESSAVG: 7080000 24.3643 -11.921 7.55983 -12.1932 -45.6436 -10.3352 7.34258 -10.6137 33.1824 TIMING: 7080000 CPU: 18620.6, 0.00261019/step Wall: 18620.6, 0.00261019/step, 2.11715 hours remaining, 210.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7080000 633.9261 1853.8343 1856.6114 107.2212 -212959.4517 18178.1678 0.0000 0.0000 34391.4739 -155938.2171 297.7296 -190329.6909 -155849.7779 298.8440 9.0477 39.3303 561468.5112 3.9497 3.9677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7080000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7080000 WRITING COORDINATES TO RESTART FILE AT STEP 7080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18624.8 LDB: ============== END OF LOAD BALANCING =============== 18624.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18624.8 LDB: ============= START OF LOAD BALANCING ============== 18625 LDB: Largest compute 5797 load 0.026379 is 21.9% of average load 0.120393 LDB: Average compute 0.001361 is 1.1% of average load 0.120393 LDB: TIME 18625 LOAD: AVG 0.120393 MAX 0.17333 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.992 MB LDB: TIME 18625 LOAD: AVG 0.120393 MAX 0.17333 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 18625 LOAD: AVG 0.120393 MAX 0.17333 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: ============== END OF LOAD BALANCING =============== 18625 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18625 PRESSURE: 7081000 -283.685 -106.205 -100.776 -106.205 -132.95 29.8041 -100.776 29.8033 -214.569 GPRESSURE: 7081000 -278.325 -85.839 -117.191 -52.9874 -124.559 -52.1822 -107.414 59.8515 -118.082 PRESSAVG: 7081000 3.18275 -10.7554 -16.4292 -10.7554 -2.83151 -14.1351 -16.4293 -14.1351 9.64226 GPRESSAVG: 7081000 3.03608 -10.154 -16.5295 -10.9573 -2.97695 -14.4551 -16.8557 -13.8795 9.56002 TIMING: 7081000 CPU: 18623.2, 0.0026817/step Wall: 18623.2, 0.0026817/step, 2.17441 hours remaining, 211.257812 MB of memory in use. ENERGY: 7081000 594.6453 1906.3038 1851.2719 108.6282 -212483.6498 17815.0113 0.0000 0.0000 34485.8459 -155721.9434 298.5466 -190207.7893 -155623.2994 299.1186 -210.4014 -173.6551 564035.9981 3.3312 3.2064 PRESSURE: 7082000 -46.239 -162.05 69.9669 -162.049 -192.707 109.992 69.9682 109.994 -76.7025 GPRESSURE: 7082000 -42.9481 -101.609 48.4028 -141.777 -136.655 178.825 62.4606 84.7316 -44.9486 PRESSAVG: 7082000 -2.71847 -9.68697 30.7007 -9.68692 -22.2264 -9.2751 30.7007 -9.27514 18.9602 GPRESSAVG: 7082000 -2.8623 -10.1923 30.9501 -9.25388 -22.1216 -8.83371 30.8575 -9.06231 19.0369 TIMING: 7082000 CPU: 18625.8, 0.00260617/step Wall: 18625.8, 0.00260617/step, 2.11245 hours remaining, 211.257812 MB of memory in use. ENERGY: 7082000 622.6937 1850.1374 1835.9198 110.6150 -212642.4406 18112.5093 0.0000 0.0000 34571.1722 -155539.3932 299.2853 -190110.5654 -155453.5541 299.8321 -105.2162 -74.8505 563590.2058 -1.9949 -1.9824 PRESSURE: 7083000 -14.8665 -230.419 -88.8531 -230.419 -98.3937 132.956 -88.8532 132.955 -149.546 GPRESSURE: 7083000 61.5415 -244.546 -83.639 -217.128 -75.4957 56.2979 -119.51 116.028 -152.545 PRESSAVG: 7083000 15.0894 1.8185 17.4463 1.81854 -12.7278 21.2714 17.4463 21.2713 5.78396 GPRESSAVG: 7083000 15.0565 1.85143 17.0938 1.57174 -12.6926 20.7255 17.9484 21.0214 5.61632 TIMING: 7083000 CPU: 18628.4, 0.00259772/step Wall: 18628.4, 0.00259772/step, 2.10488 hours remaining, 211.257812 MB of memory in use. ENERGY: 7083000 666.7582 1901.7378 1852.5086 99.0354 -213051.3934 18218.6243 0.0000 0.0000 34722.5088 -155590.2203 300.5954 -190312.7291 -155500.1648 299.5858 -87.6022 -55.4998 563372.7358 2.7152 2.6601 PRESSURE: 7084000 8.27453 77.3377 166.366 77.3376 -282.777 45.2408 166.367 45.2391 -178.872 GPRESSURE: 7084000 88.3999 86.3841 74.4668 105.515 -260.698 30.5019 255.141 47.5635 -186.308 PRESSAVG: 7084000 52.7514 13.3435 -4.68015 13.3435 -1.57889 24.5094 -4.68018 24.5094 -26.9704 GPRESSAVG: 7084000 52.8725 13.4143 -4.30645 13.7201 -1.51582 25.0645 -4.90616 24.6995 -27.3215 TIMING: 7084000 CPU: 18631, 0.00259928/step Wall: 18631, 0.00259928/step, 2.10542 hours remaining, 211.257812 MB of memory in use. ENERGY: 7084000 606.6873 1841.3435 1864.5831 100.5312 -212551.2804 17793.5005 0.0000 0.0000 34872.6893 -155471.9454 301.8956 -190344.6347 -155370.9857 299.2223 -151.1249 -119.5353 561472.3870 8.0674 8.0117 LDB: ============= START OF LOAD BALANCING ============== 18635.2 LDB: ============== END OF LOAD BALANCING =============== 18635.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18635.2 LDB: ============= START OF LOAD BALANCING ============== 18635.5 LDB: Largest compute 5797 load 0.025172 is 20.9% of average load 0.120389 LDB: Average compute 0.001366 is 1.1% of average load 0.120389 LDB: TIME 18635.5 LOAD: AVG 0.120389 MAX 0.173156 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.645 MB LDB: TIME 18635.5 LOAD: AVG 0.120389 MAX 0.173156 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 18635.5 LOAD: AVG 0.120389 MAX 0.173156 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18635.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18635.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7085000 WRITING COORDINATES TO RESTART FILE AT STEP 7085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7085000 182.043 -45.5726 49.8971 -45.5736 247.764 -77.1877 49.8965 -77.1889 80.4966 GPRESSURE: 7085000 197.205 -29.3901 144.101 -153.88 295.796 -96.0238 87.3798 -73.5521 129.977 PRESSAVG: 7085000 -23.5838 7.705 10.2829 7.70496 -1.05734 -14.7324 10.2828 -14.7324 26.5116 GPRESSAVG: 7085000 -23.6679 7.87746 10.6926 7.10822 -1.26471 -14.6984 10.0056 -15.1967 27.0294 TIMING: 7085000 CPU: 18633.7, 0.00263703/step Wall: 18633.7, 0.00263703/step, 2.13526 hours remaining, 211.449219 MB of memory in use. ENERGY: 7085000 643.7782 1896.6187 1840.1140 111.8402 -213289.0830 18302.8661 0.0000 0.0000 34617.5233 -155876.3426 299.6866 -190493.8660 -155773.2300 299.6775 170.1012 207.6593 560953.5361 0.6235 0.6989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7085000 WRITING VELOCITIES TO RESTART FILE AT STEP 7085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7086000 258.858 -50.6101 167.808 -50.6122 346.538 109.818 167.807 109.819 -169.311 GPRESSURE: 7086000 306.973 -64.3881 164.478 -80.0257 359.8 94.8906 73.3888 131.977 -131.964 PRESSAVG: 7086000 -20.2376 1.14572 -16.3355 1.14573 45.2787 -15.5609 -16.3355 -15.5609 -30.2612 GPRESSAVG: 7086000 -20.1827 0.764179 -16.5968 1.41082 45.5009 -15.8747 -16.1313 -15.2502 -30.6148 TIMING: 7086000 CPU: 18636.3, 0.00261941/step Wall: 18636.3, 0.00261941/step, 2.12026 hours remaining, 211.449219 MB of memory in use. ENERGY: 7086000 617.8257 1892.0103 1851.5374 108.1903 -213423.2472 18483.8445 0.0000 0.0000 34928.1855 -155541.6536 302.3760 -190469.8390 -155449.9357 298.7567 145.3618 178.2698 562023.1636 -1.7400 -1.7655 PRESSURE: 7087000 -4.19346 -317.543 70.1338 -317.542 9.11576 -70.7499 70.1345 -70.7498 -21.8931 GPRESSURE: 7087000 -52.2846 -287.808 2.84758 -304.222 34.8221 -35.3658 159.093 -51.1266 90.7429 PRESSAVG: 7087000 -32.5142 -39.3674 4.74162 -39.3673 78.1576 -14.7486 4.74164 -14.7486 -36.2228 GPRESSAVG: 7087000 -32.2955 -39.3829 4.52891 -39.3632 78.0534 -14.5949 4.9842 -14.0662 -36.0185 TIMING: 7087000 CPU: 18638.9, 0.00261171/step Wall: 18638.9, 0.00261171/step, 2.11331 hours remaining, 211.449219 MB of memory in use. ENERGY: 7087000 650.6828 1908.3866 1852.3438 107.1090 -212742.5662 18043.5666 0.0000 0.0000 34515.7641 -155664.7134 298.8056 -190180.4775 -155566.1000 300.0261 -5.6569 24.4268 562378.7100 3.1402 3.2465 PRESSURE: 7088000 132.694 -31.307 -50.4986 -31.3066 22.1318 5.6744 -50.4988 5.67356 -295.686 GPRESSURE: 7088000 128.629 57.784 56.2587 -42.9048 111.172 -34.6939 -90.0476 49.4345 -287.878 PRESSAVG: 7088000 -26.9717 -26.0883 -4.45938 -26.0883 16.865 14.5053 -4.45938 14.5053 24.5366 GPRESSAVG: 7088000 -27.039 -25.7564 -4.34674 -26.0444 17.0688 14.5976 -4.85116 14.0328 24.3706 TIMING: 7088000 CPU: 18641.5, 0.00260917/step Wall: 18641.5, 0.00260917/step, 2.11053 hours remaining, 211.449219 MB of memory in use. ENERGY: 7088000 646.1230 1857.1355 1871.8535 104.7709 -212830.7540 18174.2296 0.0000 0.0000 34627.4818 -155549.1596 299.7728 -190176.6414 -155443.1871 299.5891 -46.9534 -16.0256 563375.2674 4.8100 4.8001 LDB: ============= START OF LOAD BALANCING ============== 18645.7 LDB: ============== END OF LOAD BALANCING =============== 18645.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18645.7 LDB: ============= START OF LOAD BALANCING ============== 18645.9 LDB: Largest compute 5797 load 0.024731 is 20.5% of average load 0.120350 LDB: Average compute 0.001359 is 1.1% of average load 0.120350 LDB: TIME 18645.9 LOAD: AVG 0.12035 MAX 0.172606 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.16 MB LDB: TIME 18645.9 LOAD: AVG 0.12035 MAX 0.172606 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.363 MB LDB: TIME 18645.9 LOAD: AVG 0.12035 MAX 0.172606 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.363 MB LDB: ============== END OF LOAD BALANCING =============== 18645.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18645.9 PRESSURE: 7089000 -66.6807 -17.9809 -230.171 -17.9809 -243.856 112.563 -230.171 112.563 -14.69 GPRESSURE: 7089000 -42.1349 15.2698 -286.731 32.8513 -195.288 61.8188 -170.207 86.6223 14.2515 PRESSAVG: 7089000 0.554269 -15.5759 2.04295 -15.5758 -12.504 17.3699 2.04293 17.3699 8.44305 GPRESSAVG: 7089000 0.435774 -15.4251 2.12397 -15.6904 -12.6752 17.6521 2.19145 17.2048 8.69782 TIMING: 7089000 CPU: 18644.1, 0.00261237/step Wall: 18644.1, 0.00261237/step, 2.11239 hours remaining, 212.039062 MB of memory in use. ENERGY: 7089000 633.2938 1902.1339 1849.2323 113.2167 -212732.2623 18113.9170 0.0000 0.0000 34591.8312 -155528.6374 299.4641 -190120.4686 -155428.5757 299.0141 -108.4090 -74.3906 563034.5995 -1.1689 -1.1805 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7090000 WRITING COORDINATES TO RESTART FILE AT STEP 7090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7090000 -162.662 124.847 38.3307 124.846 82.7914 60.0932 38.3305 60.0935 -127.354 GPRESSURE: 7090000 -84.3528 128.112 -16.3363 131.874 132.855 203.635 86.3123 1.20343 -153.019 PRESSAVG: 7090000 -17.3572 -8.26192 -19.6747 -8.26194 -31.8487 11.5233 -19.6747 11.5233 33.6031 GPRESSAVG: 7090000 -17.264 -8.39016 -19.9631 -8.36173 -31.6775 11.0259 -19.1466 12.4008 33.4285 TIMING: 7090000 CPU: 18646.8, 0.00265511/step Wall: 18646.8, 0.00265511/step, 2.14621 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7090000 645.6610 1934.1604 1824.2449 106.5552 -212763.1338 18141.6913 0.0000 0.0000 34590.3402 -155520.4808 299.4512 -190110.8210 -155430.1168 299.6621 -69.0751 -34.8387 563629.2147 -5.2010 -5.1710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7090000 PRESSURE: 7091000 11.924 -111.535 49.2969 -111.535 -94.6871 98.444 49.2962 98.4423 141.136 GPRESSURE: 7091000 7.5083 -82.2299 -72.2188 -117.823 -70.9372 5.41641 110.352 36.2315 217.808 PRESSAVG: 7091000 -2.83936 -7.28168 4.41128 -7.28168 25.4818 -1.35276 4.41133 -1.35278 -30.3025 GPRESSAVG: 7091000 -2.59345 -7.58416 4.51548 -7.46893 25.1581 -1.43657 3.93182 -1.78593 -30.1164 TIMING: 7091000 CPU: 18649.4, 0.00259483/step Wall: 18649.4, 0.00259483/step, 2.09676 hours remaining, 212.039062 MB of memory in use. ENERGY: 7091000 638.2988 1881.9006 1846.8931 116.8946 -213025.7261 18308.3153 0.0000 0.0000 34464.0419 -155769.3818 298.3579 -190233.4237 -155679.2030 299.3137 19.4577 51.4598 561021.3201 -2.5534 -2.5173 PRESSURE: 7092000 120.225 -56.3712 149.932 -56.3712 357.869 -146.864 149.931 -146.863 -11.7802 GPRESSURE: 7092000 154.11 -60.9982 126.815 -65.8066 380.572 -247.202 210.538 -120.994 37.4646 PRESSAVG: 7092000 11.9125 -19.4391 2.67608 -19.439 11.3741 1.86785 2.6761 1.8678 -16.8809 GPRESSAVG: 7092000 11.8014 -19.8882 2.79661 -19.0343 11.601 1.83934 3.06071 1.80968 -16.903 TIMING: 7092000 CPU: 18652, 0.00260018/step Wall: 18652, 0.00260018/step, 2.10037 hours remaining, 212.039062 MB of memory in use. ENERGY: 7092000 647.3383 1972.7346 1808.8310 100.3283 -212885.1754 18309.8513 0.0000 0.0000 34466.9902 -155579.1017 298.3834 -190046.0919 -155486.8421 299.6225 155.4378 190.7153 561355.5633 2.1352 2.1665 LDB: ============= START OF LOAD BALANCING ============== 18656.1 LDB: ============== END OF LOAD BALANCING =============== 18656.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18656.1 LDB: ============= START OF LOAD BALANCING ============== 18656.4 LDB: Largest compute 5797 load 0.024623 is 20.5% of average load 0.120400 LDB: Average compute 0.001358 is 1.1% of average load 0.120400 LDB: TIME 18656.4 LOAD: AVG 0.1204 MAX 0.173743 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.797 MB LDB: TIME 18656.4 LOAD: AVG 0.1204 MAX 0.173743 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.797 MB LDB: TIME 18656.4 LOAD: AVG 0.1204 MAX 0.173743 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.797 MB LDB: ============== END OF LOAD BALANCING =============== 18656.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18656.4 PRESSURE: 7093000 62.7361 -91.9729 -68.3758 -91.9726 -20.3648 26.7682 -68.3758 26.7678 -122.374 GPRESSURE: 7093000 121.189 -78.9201 -88.2526 -12.5837 28.0714 71.8223 -63.516 -81.0031 -124.297 PRESSAVG: 7093000 34.0548 19.1308 -2.45374 19.1308 -19.0413 -0.399941 -2.45376 -0.399947 -14.9013 GPRESSAVG: 7093000 34.1493 19.1894 -1.92363 18.7566 -19.2559 -0.310989 -2.41435 0.0104694 -14.897 TIMING: 7093000 CPU: 18654.6, 0.00261294/step Wall: 18654.6, 0.00261294/step, 2.10995 hours remaining, 211.527344 MB of memory in use. ENERGY: 7093000 652.9404 1841.9342 1836.0828 119.6324 -212916.6197 18144.4705 0.0000 0.0000 34538.5433 -155783.0159 299.0028 -190321.5593 -155689.8398 299.6664 -26.6674 8.3213 561564.1662 0.0374 -0.0012 PRESSURE: 7094000 69.5945 224.443 14.5695 224.443 66.9349 -141.779 14.5696 -141.779 55.6716 GPRESSURE: 7094000 30.8503 185.041 -86.2508 226.419 149.065 -141.521 112.313 -132.202 114.325 PRESSAVG: 7094000 12.417 -19.5972 -15.056 -19.5972 -3.14028 0.106417 -15.056 0.106408 -1.35079 GPRESSAVG: 7094000 12.3447 -19.5931 -15.1129 -19.4891 -3.37347 -0.171132 -14.8611 0.431735 -1.17674 TIMING: 7094000 CPU: 18657.2, 0.00259972/step Wall: 18657.2, 0.00259972/step, 2.09855 hours remaining, 211.726562 MB of memory in use. ENERGY: 7094000 620.8039 1878.7379 1863.2557 110.1085 -213239.0942 18440.3695 0.0000 0.0000 34546.2158 -155779.6029 299.0692 -190325.8187 -155681.1799 298.8201 64.0670 98.0802 561859.4592 2.6420 2.5982 PRESSURE: 7095000 -285.279 -22.4569 -7.94575 -22.4566 -189.404 142.652 -7.94624 142.654 -76.5504 GPRESSURE: 7095000 -265.117 22.2431 5.00453 -36.1418 -114.478 83.7949 49.8668 188.05 -52.1473 PRESSAVG: 7095000 16.2023 27.0812 8.75748 27.0812 -7.01904 20.8626 8.75746 20.8626 -11.358 GPRESSAVG: 7095000 16.2308 27.3038 7.97941 27.1906 -6.7262 21.0293 8.82196 20.566 -11.4028 TIMING: 7095000 CPU: 18659.8, 0.00260629/step Wall: 18659.8, 0.00260629/step, 2.10313 hours remaining, 211.726562 MB of memory in use. ENERGY: 7095000 657.9526 1886.6363 1846.6524 107.9294 -212671.1071 18050.4417 0.0000 0.0000 34539.9123 -155581.5824 299.0147 -190121.4947 -155488.5892 299.8986 -183.7446 -143.9142 562856.7988 -0.7249 -0.6327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7095000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7095000 WRITING COORDINATES TO RESTART FILE AT STEP 7095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7096000 14.2239 -43.7148 26.2779 -43.7141 -251.397 -6.74592 26.278 -6.74549 -154.939 GPRESSURE: 7096000 62.8647 40.1594 74.6581 -68.2499 -190.787 -18.6825 3.23099 1.92073 -161.012 PRESSAVG: 7096000 15.1404 31.5364 5.48166 31.5364 34.063 23.0356 5.48164 23.0356 -21.9255 GPRESSAVG: 7096000 15.1891 31.3328 5.87125 31.5903 34.2073 23.2209 5.31937 22.4275 -22.0944 TIMING: 7096000 CPU: 18662.5, 0.00273712/step Wall: 18662.5, 0.00273712/step, 2.20794 hours remaining, 211.726562 MB of memory in use. ENERGY: 7096000 676.7778 1808.4379 1835.1106 108.6468 -212020.3205 17684.5121 0.0000 0.0000 34635.6805 -155271.1549 299.8437 -189906.8354 -155175.3184 300.2329 -130.7043 -96.3114 560454.1632 9.0926 9.1006 LDB: ============= START OF LOAD BALANCING ============== 18666.7 LDB: ============== END OF LOAD BALANCING =============== 18666.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18666.7 LDB: ============= START OF LOAD BALANCING ============== 18666.9 LDB: Largest compute 5797 load 0.025715 is 21.4% of average load 0.120394 LDB: Average compute 0.001356 is 1.1% of average load 0.120394 LDB: TIME 18666.9 LOAD: AVG 0.120394 MAX 0.176196 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.008 MB LDB: TIME 18667 LOAD: AVG 0.120394 MAX 0.176196 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.211 MB LDB: TIME 18667 LOAD: AVG 0.120394 MAX 0.176196 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.211 MB LDB: ============== END OF LOAD BALANCING =============== 18667 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18667 PRESSURE: 7097000 -165.811 -5.52678 -118.69 -5.5264 -53.0505 134.8 -118.692 134.801 -178.57 GPRESSURE: 7097000 -157.739 81.8202 -129.223 100.314 -32.9604 181.651 -57.5262 149.734 -106.797 PRESSAVG: 7097000 -13.8024 3.65815 -6.21704 3.65811 -34.3578 6.58006 -6.21703 6.5801 46.7744 GPRESSAVG: 7097000 -13.2709 4.14551 -6.24229 3.37473 -34.7013 6.38061 -6.57719 7.00523 46.6233 TIMING: 7097000 CPU: 18665.2, 0.00261561/step Wall: 18665.2, 0.00261561/step, 2.1092 hours remaining, 211.460938 MB of memory in use. ENERGY: 7097000 626.3329 1847.2507 1839.7080 101.6842 -212115.8641 17843.5179 0.0000 0.0000 34587.2022 -155270.1683 299.4241 -189857.3705 -155177.4599 300.5024 -132.4774 -99.1654 563550.9719 -0.4619 -0.4497 PRESSURE: 7098000 100.288 19.8492 -54.9091 19.8494 18.3018 -51.8231 -54.9084 -51.8234 -4.07256 GPRESSURE: 7098000 68.3406 -75.4932 -46.6724 106.905 74.5027 -68.4198 -111.365 -90.1749 64.8969 PRESSAVG: 7098000 13.3936 13.6512 -15.7882 13.6512 13.3048 11.6801 -15.7882 11.6801 -22.5207 GPRESSAVG: 7098000 13.0562 13.2695 -15.505 13.9444 13.4747 12.0385 -15.2019 11.2126 -22.4001 TIMING: 7098000 CPU: 18667.8, 0.00260363/step Wall: 18667.8, 0.00260363/step, 2.09881 hours remaining, 211.664062 MB of memory in use. ENERGY: 7098000 685.3124 1838.7340 1852.7046 114.4318 -212779.5782 18158.8512 0.0000 0.0000 34680.0024 -155449.5417 300.2274 -190129.5441 -155358.3559 299.9436 38.1725 69.2467 561963.9488 1.3926 1.3769 PRESSURE: 7099000 225.428 -134.519 -152.804 -134.52 55.8066 92.134 -152.803 92.1345 -173.132 GPRESSURE: 7099000 256.669 -64.8807 -243.922 -150.733 63.3005 127.659 -99.9886 69.5103 -114.677 PRESSAVG: 7099000 -16.9304 5.47894 -12.0094 5.47891 -14.8296 4.67174 -12.0094 4.67176 34.984 GPRESSAVG: 7099000 -16.8512 5.68511 -12.0546 5.13476 -14.9435 4.35517 -12.0909 5.27397 34.9636 TIMING: 7099000 CPU: 18670.4, 0.00260209/step Wall: 18670.4, 0.00260209/step, 2.09685 hours remaining, 211.664062 MB of memory in use. ENERGY: 7099000 600.8016 1824.5215 1839.6075 108.8420 -213003.7506 18256.5676 0.0000 0.0000 34743.5463 -155629.8640 300.7776 -190373.4104 -155531.2617 299.3327 36.0340 68.4308 563452.1973 1.0747 1.0563 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7100000 WRITING COORDINATES TO RESTART FILE AT STEP 7100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7100000 75.8504 8.79232 -51.9395 8.79464 -122.189 166.871 -51.9402 166.869 -221.569 GPRESSURE: 7100000 19.9543 -27.5451 -44.5604 41.0427 -28.9228 176.309 -53.919 117.889 -148.976 PRESSAVG: 7100000 0.0799023 2.06413 -34.6819 2.06415 36.8239 18.102 -34.6819 18.1021 -24.5979 GPRESSAVG: 7100000 0.140512 2.08478 -34.7587 2.42162 36.4191 18.3201 -34.7208 17.636 -24.4669 TIMING: 7100000 CPU: 18673.4, 0.00305386/step Wall: 18673.4, 0.00305386/step, 2.46005 hours remaining, 211.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7100000 616.8302 1934.7500 1853.2242 95.8017 -212839.6917 18153.0821 0.0000 0.0000 34513.6430 -155672.3606 298.7873 -190186.0036 -155573.8684 299.3716 -89.3024 -52.6483 563876.4777 4.1020 4.0309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100000 LDB: ============= START OF LOAD BALANCING ============== 18677.6 LDB: ============== END OF LOAD BALANCING =============== 18677.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18677.6 LDB: ============= START OF LOAD BALANCING ============== 18677.8 LDB: Largest compute 5797 load 0.027912 is 23.2% of average load 0.120390 LDB: Average compute 0.001359 is 1.1% of average load 0.120390 LDB: TIME 18677.8 LOAD: AVG 0.12039 MAX 0.173987 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 18677.8 LOAD: AVG 0.12039 MAX 0.173987 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 18677.8 LOAD: AVG 0.12039 MAX 0.173987 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18677.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18677.8 PRESSURE: 7101000 68.3702 -13.9755 -13.1657 -13.9749 204.415 13.0901 -13.1651 13.091 -77.1648 GPRESSURE: 7101000 70.7405 51.7238 71.7324 -55.2901 214.7 134.898 10.7829 -72.2202 14.9487 PRESSAVG: 7101000 -23.2725 -12.1781 -7.26368 -12.1781 12.5749 1.80966 -7.26368 1.80967 16.0256 GPRESSAVG: 7101000 -23.1746 -11.7417 -7.2181 -12.3322 12.8057 1.89978 -6.98262 1.95183 15.6889 TIMING: 7101000 CPU: 18676, 0.00261272/step Wall: 18676, 0.00261272/step, 2.10397 hours remaining, 212.039062 MB of memory in use. ENERGY: 7101000 633.6639 1855.9876 1865.6753 105.4671 -213094.8418 18294.8012 0.0000 0.0000 34715.6464 -155623.6003 300.5360 -190339.2466 -155525.6660 299.5865 65.2068 100.1297 562527.4603 1.7760 1.7733 PRESSURE: 7102000 -99.7131 -131.811 82.7342 -131.812 -356.104 -6.17193 82.7348 -6.17277 -7.63553 GPRESSURE: 7102000 -95.449 -175.329 105.499 -112.172 -231.639 -18.4822 168.886 -5.64622 -31.7094 PRESSAVG: 7102000 5.33651 13.1898 -0.037382 13.1898 11.9154 -0.116661 -0.037389 -0.116628 -7.37084 GPRESSAVG: 7102000 5.13978 13.1297 0.570062 13.1863 11.8293 0.153942 -0.293861 -0.0998344 -7.26974 TIMING: 7102000 CPU: 18678.6, 0.00259548/step Wall: 18678.6, 0.00259548/step, 2.08936 hours remaining, 212.039062 MB of memory in use. ENERGY: 7102000 649.2095 1884.5599 1848.7171 100.9349 -212723.7232 17954.7712 0.0000 0.0000 34551.1805 -155734.3501 299.1122 -190285.5306 -155641.3660 299.3300 -154.4842 -119.5991 562764.5044 3.2937 3.2331 PRESSURE: 7103000 -204.714 -186.498 2.51782 -186.498 -17.9407 -55.6638 2.51624 -55.6643 31.0532 GPRESSURE: 7103000 -77.2899 -216.721 66.9179 -72.9804 -61.8428 58.4611 41.5109 -122.978 34.2751 PRESSAVG: 7103000 -4.72257 11.4652 23.7687 11.4652 8.3986 -14.1421 23.7687 -14.1421 13.3201 GPRESSAVG: 7103000 -4.61523 11.4849 23.4364 11.297 8.385 -14.6189 23.441 -13.7802 13.0796 TIMING: 7103000 CPU: 18681.2, 0.00260033/step Wall: 18681.2, 0.00260033/step, 2.09254 hours remaining, 212.039062 MB of memory in use. ENERGY: 7103000 665.7509 1874.9459 1829.1396 112.2541 -213163.1004 18030.9744 0.0000 0.0000 34606.5237 -156043.5118 299.5913 -190650.0355 -155951.4766 298.7677 -63.8670 -34.9525 560616.2126 5.6654 5.6164 PRESSURE: 7104000 -17.7303 -37.7359 22.4078 -37.7356 -87.7207 -17.2668 22.4084 -17.2669 -33.1962 GPRESSURE: 7104000 -20.1618 -18.1147 115.473 -62.6182 -37.3604 -47.7898 31.6734 0.587351 2.62537 PRESSAVG: 7104000 -10.3506 23.894 7.54155 23.894 24.1717 11.52 7.54153 11.5201 -15.564 GPRESSAVG: 7104000 -10.3743 23.6326 7.82707 24.0084 24.0066 11.7732 7.62543 11.4709 -15.2788 TIMING: 7104000 CPU: 18683.8, 0.0026034/step Wall: 18683.8, 0.0026034/step, 2.09429 hours remaining, 212.039062 MB of memory in use. ENERGY: 7104000 657.1617 1827.0354 1858.7985 108.2729 -212985.2379 18059.2537 0.0000 0.0000 34534.4717 -155940.2439 298.9676 -190474.7156 -155843.7825 299.1768 -46.2157 -18.2990 562121.1045 -0.5810 -0.5488 LDB: ============= START OF LOAD BALANCING ============== 18688 LDB: ============== END OF LOAD BALANCING =============== 18688 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18688 LDB: ============= START OF LOAD BALANCING ============== 18688.2 LDB: Largest compute 5797 load 0.025116 is 20.9% of average load 0.120407 LDB: Average compute 0.001352 is 1.1% of average load 0.120407 LDB: TIME 18688.2 LOAD: AVG 0.120407 MAX 0.175077 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 18688.2 LOAD: AVG 0.120407 MAX 0.175077 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 18688.2 LOAD: AVG 0.120407 MAX 0.175077 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: ============== END OF LOAD BALANCING =============== 18688.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18688.2 PRESSURE: 7105000 54.2474 20.8258 -93.7587 20.8247 93.856 45.4693 -93.7585 45.4705 77.3105 GPRESSURE: 7105000 91.7325 -99.469 -54.088 90.2985 98.625 35.0869 -84.0356 6.6748 135.769 PRESSAVG: 7105000 -1.62747 -9.36112 2.60672 -9.36115 4.10788 12.0521 2.60672 12.0521 17.0404 GPRESSAVG: 7105000 -1.65978 -9.26203 2.87192 -9.42792 4.09294 12.4449 2.60336 11.4209 17.1838 TIMING: 7105000 CPU: 18686.5, 0.00262488/step Wall: 18686.5, 0.00262488/step, 2.11084 hours remaining, 210.105469 MB of memory in use. ENERGY: 7105000 630.0608 1831.3654 1838.5676 117.2085 -213253.1413 18261.1458 0.0000 0.0000 34584.3009 -155990.4924 299.3990 -190574.7933 -155890.0074 298.3402 75.1380 108.7089 559774.1768 6.5069 6.5390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7105000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7105000 WRITING COORDINATES TO RESTART FILE AT STEP 7105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7106000 64.5338 -145.643 -73.7066 -145.641 251.006 83.1456 -73.7049 83.1454 106.032 GPRESSURE: 7106000 93.5646 -218.751 -97.8251 -96.9854 286.651 67.8646 -44.9108 118.582 137.665 PRESSAVG: 7106000 -25.3731 24.2388 -20.1209 24.2387 34.735 1.22973 -20.1209 1.22976 -1.18425 GPRESSAVG: 7106000 -25.1821 24.2773 -20.7569 24.4005 34.6243 0.763496 -20.1226 1.68035 -1.36914 TIMING: 7106000 CPU: 18689.1, 0.00266441/step Wall: 18689.1, 0.00266441/step, 2.14189 hours remaining, 210.105469 MB of memory in use. ENERGY: 7106000 629.1396 1933.0594 1840.4590 105.9547 -213292.3145 18405.8909 0.0000 0.0000 34499.8029 -155878.0080 298.6674 -190377.8109 -155778.5824 298.4589 140.5239 172.6266 562186.4618 2.7259 2.6910 PRESSURE: 7107000 15.2294 -1.68506 -40.3924 -1.68564 10.8719 119.888 -40.3921 119.888 -27.8485 GPRESSURE: 7107000 35.1319 -91.8325 -0.166662 -1.18799 10.4252 163.717 -32.2623 111.209 52.2431 PRESSAVG: 7107000 53.323 -2.29384 0.892563 -2.29385 -0.783043 43.6569 0.892562 43.6569 -34.2053 GPRESSAVG: 7107000 52.8589 -2.66423 1.39168 -2.32624 -0.624727 43.9515 0.965127 43.5328 -33.6236 TIMING: 7107000 CPU: 18691.7, 0.0026105/step Wall: 18691.7, 0.0026105/step, 2.09782 hours remaining, 210.105469 MB of memory in use. ENERGY: 7107000 608.1589 1921.1710 1853.4533 110.1529 -212946.0045 18260.8579 0.0000 0.0000 34513.0821 -155679.1284 298.7824 -190192.2105 -155579.0873 298.7228 -0.5824 32.6001 565526.5485 6.1115 6.2035 PRESSURE: 7108000 -130.56 -2.98813 -134.406 -2.98942 43.8988 -115.685 -134.404 -115.685 61.3645 GPRESSURE: 7108000 -100.11 112.801 -91.7727 -111.072 31.3327 -118.431 -147.283 -96.3308 146.539 PRESSAVG: 7108000 30.5111 -28.4128 -6.54199 -28.4128 -12.7549 10.4799 -6.54198 10.4799 -11.4072 GPRESSAVG: 7108000 30.6182 -28.1385 -7.09905 -28.652 -12.7361 10.3815 -6.3636 10.2264 -11.7903 TIMING: 7108000 CPU: 18694.3, 0.00259729/step Wall: 18694.3, 0.00259729/step, 2.08649 hours remaining, 210.105469 MB of memory in use. ENERGY: 7108000 614.3758 1943.1636 1865.3415 105.4604 -212884.8622 18055.4430 0.0000 0.0000 34598.1083 -155702.9696 299.5185 -190301.0779 -155615.6245 299.0282 -8.4322 25.9204 561321.6381 2.1163 2.0306 LDB: ============= START OF LOAD BALANCING ============== 18698.5 LDB: ============== END OF LOAD BALANCING =============== 18698.5 LDB: =============== DONE WITH MIGRATION ================ 18698.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18698.7 LDB: Largest compute 5797 load 0.027958 is 23.2% of average load 0.120338 LDB: Average compute 0.001360 is 1.1% of average load 0.120338 LDB: TIME 18698.7 LOAD: AVG 0.120338 MAX 0.17284 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.875 MB LDB: TIME 18698.7 LOAD: AVG 0.120338 MAX 0.17284 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.062 MB LDB: TIME 18698.7 LOAD: AVG 0.120338 MAX 0.17284 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.062 MB LDB: ============== END OF LOAD BALANCING =============== 18698.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18698.7 PRESSURE: 7109000 -54.4337 36.852 -137.374 36.8518 -218.923 -14.027 -137.374 -14.0271 -122.981 GPRESSURE: 7109000 -37.1407 0.56001 -102.496 16.589 -169.477 -26.3363 -180.198 -43.9227 -98.0512 PRESSAVG: 7109000 -20.2687 -16.8551 -3.10806 -16.8551 20.5267 -2.88786 -3.10808 -2.88788 24.909 GPRESSAVG: 7109000 -20.2568 -17.0178 -2.83575 -16.7604 20.409 -2.44907 -3.04528 -3.15268 25.1167 TIMING: 7109000 CPU: 18696.9, 0.00262284/step Wall: 18696.9, 0.00262284/step, 2.10629 hours remaining, 211.269531 MB of memory in use. ENERGY: 7109000 686.9525 1882.9284 1849.6747 108.5139 -213065.7850 18226.6807 0.0000 0.0000 34451.1461 -155859.8887 298.2462 -190311.0348 -155761.5803 299.5425 -132.1123 -101.5564 564144.2277 8.3890 8.4230 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7110000 WRITING COORDINATES TO RESTART FILE AT STEP 7110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7110000 -191.667 -77.4482 -71.7474 -77.4479 -106.437 135.751 -71.7468 135.751 -46.055 GPRESSURE: 7110000 -146.106 -11.6928 -143.656 -131.076 -59.1077 175.214 -3.45109 154.914 -34.1768 PRESSAVG: 7110000 -7.6851 13.2632 -23.4682 13.2631 -2.05689 -4.9126 -23.4682 -4.91259 24.3437 GPRESSAVG: 7110000 -7.83165 13.351 -23.4756 13.5348 -2.03712 -5.15787 -23.6578 -4.64794 24.3899 TIMING: 7110000 CPU: 18699.6, 0.00263393/step Wall: 18699.6, 0.00263393/step, 2.11446 hours remaining, 211.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7110000 664.5184 1887.0821 1844.1854 109.7507 -212862.3265 18086.0950 0.0000 0.0000 34589.1818 -155681.5132 299.4412 -190270.6949 -155588.5991 298.8928 -114.7196 -79.7969 562598.7285 4.8672 4.8404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7110000 PRESSURE: 7111000 172.482 -25.1414 66.3819 -25.1421 81.5521 -119.069 66.382 -119.07 -37.5517 GPRESSURE: 7111000 116.969 27.9269 -42.0576 13.4413 138.388 -190.094 54.9752 -89.0537 52.5967 PRESSAVG: 7111000 15.3367 16.4737 -25.274 16.4737 -16.612 -15.7522 -25.2741 -15.7522 0.652672 GPRESSAVG: 7111000 15.2637 16.8356 -25.5255 16.1663 -16.2768 -15.9392 -25.1641 -15.7514 0.64774 TIMING: 7111000 CPU: 18702.2, 0.0026093/step Wall: 18702.2, 0.0026093/step, 2.09396 hours remaining, 211.472656 MB of memory in use. ENERGY: 7111000 616.2417 1900.6664 1820.7405 102.7857 -212581.2835 18033.6308 0.0000 0.0000 34609.2377 -155497.9807 299.6148 -190107.2184 -155393.6131 299.8529 72.1607 102.6512 561070.7041 -0.2075 -0.1218 PRESSURE: 7112000 -218.176 -87.7304 -47.8579 -87.7317 61.9279 108.063 -47.8581 108.062 -2.77311 GPRESSURE: 7112000 -224.496 10.4443 -73.543 -53.0966 149.782 87.4255 -101.466 73.1192 21.0357 PRESSAVG: 7112000 -29.2005 13.884 -0.70922 13.884 12.4754 5.4078 -0.709236 5.40784 14.9522 GPRESSAVG: 7112000 -29.1678 13.316 -0.482231 13.8948 12.2522 5.48463 -0.714721 4.83488 15.0559 TIMING: 7112000 CPU: 18704.8, 0.00260738/step Wall: 18704.8, 0.00260738/step, 2.0917 hours remaining, 211.472656 MB of memory in use. ENERGY: 7112000 655.3393 1905.1270 1833.7807 100.4164 -212853.0680 17967.8920 0.0000 0.0000 34616.7307 -155773.7820 299.6797 -190390.5126 -155678.7759 299.5815 -53.0072 -17.8927 561789.8324 -0.5910 -0.6199 LDB: ============= START OF LOAD BALANCING ============== 18708.9 LDB: ============== END OF LOAD BALANCING =============== 18708.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18708.9 LDB: ============= START OF LOAD BALANCING ============== 18709.2 LDB: Largest compute 5797 load 0.027498 is 22.8% of average load 0.120430 LDB: Average compute 0.001357 is 1.1% of average load 0.120430 LDB: TIME 18709.2 LOAD: AVG 0.12043 MAX 0.173251 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 18709.2 LOAD: AVG 0.12043 MAX 0.173251 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.5 MB LDB: TIME 18709.2 LOAD: AVG 0.12043 MAX 0.173251 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.5 MB LDB: ============== END OF LOAD BALANCING =============== 18709.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18709.2 PRESSURE: 7113000 -76.3816 -111.048 8.55479 -111.048 -59.1347 -97.1329 8.55441 -97.1322 131.249 GPRESSURE: 7113000 -52.3045 -142.416 16.6388 -63.2114 -10.1496 -157.318 -46.4226 -51.61 163.074 PRESSAVG: 7113000 -9.69167 -20.0495 22.0407 -20.0495 -6.9263 -16.9871 22.0408 -16.9871 28.2511 GPRESSAVG: 7113000 -9.39079 -19.7047 22.3597 -20.0259 -7.21517 -16.9177 22.0353 -16.7976 28.339 TIMING: 7113000 CPU: 18707.4, 0.00261375/step Wall: 18707.4, 0.00261375/step, 2.09608 hours remaining, 211.898438 MB of memory in use. ENERGY: 7113000 638.0964 1875.1871 1843.3083 107.8631 -212872.8915 18082.2861 0.0000 0.0000 34804.1825 -155521.9679 301.3025 -190326.1504 -155423.7194 300.2221 -1.4225 33.5399 561345.4538 3.8777 3.9110 PRESSURE: 7114000 -91.2022 -64.2275 215.687 -64.2262 -70.1516 -194.52 215.687 -194.517 27.7925 GPRESSURE: 7114000 -42.4296 -52.9572 177.057 -100.908 -81.3413 -139.81 235.018 -179.095 97.4268 PRESSAVG: 7114000 -3.49178 0.983277 23.5972 0.983287 -15.6196 -27.019 23.5972 -27.0189 19.5569 GPRESSAVG: 7114000 -3.53019 0.754819 23.1674 0.808216 -15.209 -26.8837 24.002 -27.0307 19.3918 TIMING: 7114000 CPU: 18710, 0.00259859/step Wall: 18710, 0.00259859/step, 2.08321 hours remaining, 212.101562 MB of memory in use. ENERGY: 7114000 642.7967 1902.8028 1846.3793 109.8108 -212917.2435 18150.0196 0.0000 0.0000 34555.0433 -155710.3910 299.1457 -190265.4343 -155613.0038 299.3740 -44.5204 -8.7814 561787.6466 0.1485 0.2175 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7115000 WRITING COORDINATES TO RESTART FILE AT STEP 7115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7115000 -65.5526 -65.0697 -82.9844 -65.0702 -109.575 -48.705 -82.9838 -48.7063 47.7383 GPRESSURE: 7115000 -10.3041 -32.3677 -108.579 -126.336 -31.2785 -51.4409 -121.112 -60.1954 21.8304 PRESSAVG: 7115000 24.5828 10.044 7.27117 10.044 -27.9964 9.92245 7.2712 9.92237 -4.1526 GPRESSAVG: 7115000 24.4277 10.0703 7.46722 10.3524 -28.3042 10.0587 7.19169 10.1997 -3.8905 TIMING: 7115000 CPU: 18712.6, 0.00261135/step Wall: 18712.6, 0.00261135/step, 2.09271 hours remaining, 212.101562 MB of memory in use. ENERGY: 7115000 646.0767 1889.3259 1838.1059 107.9090 -212911.9226 18244.8687 0.0000 0.0000 34382.5847 -155803.0517 297.6527 -190185.6364 -155707.2779 299.1407 -42.4632 -6.5840 562180.6992 -2.5221 -2.5890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7115000 PRESSURE: 7116000 -331.126 -12.7097 -68.4054 -12.71 -3.3719 134.829 -68.4061 134.829 -36.8317 GPRESSURE: 7116000 -287.758 64.3455 -94.9381 -68.5141 -11.1565 176.785 -69.6968 93.7083 25.9957 PRESSAVG: 7116000 4.19577 45.9096 -2.41451 45.9096 12.2334 -26.9919 -2.41447 -26.9919 -9.74357 GPRESSAVG: 7116000 4.04751 45.7482 -2.58192 46.1467 12.3947 -27.3594 -2.61426 -27.2945 -9.91155 TIMING: 7116000 CPU: 18715.2, 0.00260492/step Wall: 18715.2, 0.00260492/step, 2.08683 hours remaining, 212.101562 MB of memory in use. ENERGY: 7116000 633.3501 1851.9484 1822.4662 114.8964 -212830.1275 18040.1821 0.0000 0.0000 34434.2098 -155933.0744 298.0996 -190367.2842 -155841.9310 298.4251 -123.7764 -90.9730 561939.2994 2.2285 2.1769 LDB: ============= START OF LOAD BALANCING ============== 18719.4 LDB: ============== END OF LOAD BALANCING =============== 18719.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18719.4 LDB: ============= START OF LOAD BALANCING ============== 18719.6 LDB: Largest compute 5797 load 0.026645 is 22.1% of average load 0.120391 LDB: Average compute 0.001355 is 1.1% of average load 0.120391 LDB: TIME 18719.6 LOAD: AVG 0.120391 MAX 0.173382 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 18719.6 LOAD: AVG 0.120391 MAX 0.173382 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: TIME 18719.6 LOAD: AVG 0.120391 MAX 0.173382 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18719.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18719.6 PRESSURE: 7117000 -381.01 -111.062 155.668 -111.063 -51.7523 -50.3029 155.667 -50.3014 104.137 GPRESSURE: 7117000 -348.757 -78.4598 151.494 -52.6179 -18.5149 -56.8137 191.984 -111.43 135.553 PRESSAVG: 7117000 1.49466 -15.6589 -1.8023 -15.6589 18.1906 21.5637 -1.80232 21.5637 -12.651 GPRESSAVG: 7117000 1.63806 -15.2812 -1.70537 -16.0089 18.3689 22.0403 -1.32896 21.6066 -13.0108 TIMING: 7117000 CPU: 18717.8, 0.00261604/step Wall: 18717.8, 0.00261604/step, 2.09501 hours remaining, 211.269531 MB of memory in use. ENERGY: 7117000 634.7722 1898.0768 1819.6144 108.9899 -212779.5226 18083.5660 0.0000 0.0000 34541.4026 -155693.1006 299.0276 -190234.5032 -155596.6231 298.6564 -109.5416 -77.2394 563535.4137 2.3447 2.3321 PRESSURE: 7118000 81.7413 57.2722 -59.6029 57.2722 114.004 -49.3516 -59.6024 -49.3514 14.4484 GPRESSURE: 7118000 98.4671 92.3818 -39.4025 32.8759 173.112 -19.8342 -7.169 -41.5199 35.3213 PRESSAVG: 7118000 -26.6846 -26.2079 -6.86356 -26.2079 0.12325 -1.44412 -6.86358 -1.44411 17.6243 GPRESSAVG: 7118000 -27.0618 -26.2283 -6.64541 -25.8742 -0.0543466 -1.85476 -7.11085 -1.04858 17.9007 TIMING: 7118000 CPU: 18720.4, 0.00259601/step Wall: 18720.4, 0.00259601/step, 2.07825 hours remaining, 211.269531 MB of memory in use. ENERGY: 7118000 627.8039 1870.3945 1832.4423 101.6772 -213068.7937 18152.8340 0.0000 0.0000 34834.1730 -155649.4689 301.5621 -190483.6419 -155551.8484 299.2887 70.0645 102.3001 560666.3341 -2.9790 -3.0718 PRESSURE: 7119000 -350.535 32.3533 31.3936 32.3531 -330.253 114.655 31.3945 114.656 -15.7912 GPRESSURE: 7119000 -257.826 64.0374 82.5446 20.9283 -366.486 64.3097 -62.3327 118.112 21.8794 PRESSAVG: 7119000 -0.71764 -7.94314 -26.1245 -7.94316 23.6265 16.941 -26.1245 16.941 -30.096 GPRESSAVG: 7119000 -0.382819 -8.08827 -26.7122 -8.04057 23.7141 16.8059 -26.2206 17.1669 -30.434 TIMING: 7119000 CPU: 18723, 0.0026057/step Wall: 18723, 0.0026057/step, 2.08528 hours remaining, 211.269531 MB of memory in use. ENERGY: 7119000 661.4220 1887.8316 1805.0152 112.6945 -213046.1541 18006.1377 0.0000 0.0000 34792.9004 -155780.1528 301.2048 -190573.0532 -155686.8743 299.2157 -232.1931 -200.8110 563115.3424 -2.3957 -2.3676 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7120000 WRITING COORDINATES TO RESTART FILE AT STEP 7120000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7120000 116.977 153.151 -187.495 153.15 -85.9011 -25.255 -187.495 -25.2548 68.643 GPRESSURE: 7120000 155.056 111.214 -215.493 120.382 -81.0031 -38.7661 -122.228 -94.8732 112.669 PRESSAVG: 7120000 -15.9792 35.1626 10.4745 35.1626 16.0241 19.4146 10.4745 19.4146 -14.3941 GPRESSAVG: 7120000 -15.8701 35.453 10.392 35.154 15.8327 19.2141 11.1997 19.1331 -14.0785 TIMING: 7120000 CPU: 18725.7, 0.00264883/step Wall: 18725.7, 0.00264883/step, 2.11907 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7120000 661.1623 1841.4157 1855.1480 111.4920 -213002.0288 18239.4795 0.0000 0.0000 34790.0607 -155503.2707 301.1802 -190293.3313 -155413.0826 299.2593 33.2396 62.2407 562131.0211 -4.7831 -4.7053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7120000 WRITING VELOCITIES TO RESTART FILE AT STEP 7120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18729.8 LDB: ============== END OF LOAD BALANCING =============== 18729.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18729.8 LDB: ============= START OF LOAD BALANCING ============== 18730.1 LDB: Largest compute 5797 load 0.026846 is 22.3% of average load 0.120420 LDB: Average compute 0.001356 is 1.1% of average load 0.120420 LDB: TIME 18730.1 LOAD: AVG 0.12042 MAX 0.172601 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.301 MB LDB: TIME 18730.1 LOAD: AVG 0.12042 MAX 0.172601 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.504 MB LDB: TIME 18730.1 LOAD: AVG 0.12042 MAX 0.172601 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18730.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18730.1 PRESSURE: 7121000 -230.704 -109.844 70.2816 -109.845 101.26 -44.5952 70.2815 -44.5949 -179.241 GPRESSURE: 7121000 -210.361 -117.847 5.41853 -74.9882 142.538 82.2683 131.479 -140.8 -146.103 PRESSAVG: 7121000 -17.4068 -22.6467 7.39998 -22.6467 1.26183 34.4485 7.39997 34.4485 -2.54339 GPRESSAVG: 7121000 -17.3061 -22.9084 7.78833 -22.4916 1.28452 34.6044 7.01711 34.4121 -2.76799 TIMING: 7121000 CPU: 18728.3, 0.00262391/step Wall: 18728.3, 0.00262391/step, 2.0984 hours remaining, 212.296875 MB of memory in use. ENERGY: 7121000 629.1952 1861.5587 1831.4512 106.6567 -212605.2164 17913.9780 0.0000 0.0000 34604.8300 -155657.5466 299.5767 -190262.3767 -155567.1562 299.3600 -102.8948 -71.3088 562616.9336 -6.2295 -6.2632 PRESSURE: 7122000 -64.0996 -119.902 -206.463 -119.902 -2.47419 141.526 -206.463 141.525 -135.329 GPRESSURE: 7122000 -56.3152 -127.283 -185.554 -70.9242 -8.0373 127.204 -205.103 17.8585 -33.6454 PRESSAVG: 7122000 -21.8298 -14.4832 -4.12355 -14.4832 9.94377 -7.29652 -4.12353 -7.29656 16.0475 GPRESSAVG: 7122000 -21.8299 -14.2194 -4.23966 -14.8959 9.74468 -7.20616 -3.79878 -7.20409 16.3454 TIMING: 7122000 CPU: 18730.9, 0.00259955/step Wall: 18730.9, 0.00259955/step, 2.0782 hours remaining, 212.367188 MB of memory in use. ENERGY: 7122000 596.9637 1919.8786 1823.9100 103.9334 -212446.1498 17923.5353 0.0000 0.0000 34400.8936 -155677.0352 297.8112 -190077.9288 -155583.2099 299.7033 -67.3009 -32.6660 563253.0095 1.3872 1.4201 PRESSURE: 7123000 158.228 -38.5564 11.1472 -38.5557 -176.255 148.512 11.1476 148.513 -251.136 GPRESSURE: 7123000 191.077 -62.3194 -70.8458 34.9592 -146.499 244.058 42.357 73.727 -214.726 PRESSAVG: 7123000 28.2704 3.6603 6.27488 3.66026 -15.3258 -10.0088 6.27486 -10.0088 3.58326 GPRESSAVG: 7123000 28.2135 3.26647 5.65161 3.9157 -15.1687 -9.97342 6.38803 -9.56592 3.53559 TIMING: 7123000 CPU: 18733.5, 0.00260305/step Wall: 18733.5, 0.00260305/step, 2.08027 hours remaining, 212.367188 MB of memory in use. ENERGY: 7123000 642.1283 1855.5573 1850.2179 113.5007 -213151.9939 18122.2719 0.0000 0.0000 34545.3465 -156022.9712 299.0617 -190568.3177 -155926.9251 298.7074 -89.7208 -56.7160 560873.8936 5.5093 5.5268 PRESSURE: 7124000 -93.3734 4.68519 143.152 4.68538 303.932 -29.2065 143.152 -29.2068 -138.898 GPRESSURE: 7124000 -62.1566 30.5228 116.089 51.484 355.776 4.45489 134.197 -5.21096 -115.548 PRESSAVG: 7124000 16.8279 -14.4797 -10.4477 -14.4797 -0.933014 38.9335 -10.4477 38.9335 -13.3905 GPRESSAVG: 7124000 17.128 -14.7437 -9.96108 -14.4442 -1.11445 38.9203 -10.7666 38.5175 -13.2855 TIMING: 7124000 CPU: 18736.1, 0.0026013/step Wall: 18736.1, 0.0026013/step, 2.07815 hours remaining, 212.367188 MB of memory in use. ENERGY: 7124000 662.8668 1907.4089 1840.6794 99.4216 -213291.7416 18382.3267 0.0000 0.0000 34675.4576 -155723.5806 300.1881 -190399.0381 -155633.4000 299.3070 23.8868 59.3572 561404.3221 0.8348 0.9093 LDB: ============= START OF LOAD BALANCING ============== 18740.3 LDB: ============== END OF LOAD BALANCING =============== 18740.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18740.3 LDB: ============= START OF LOAD BALANCING ============== 18740.5 LDB: Largest compute 5797 load 0.027616 is 22.9% of average load 0.120411 LDB: Average compute 0.001356 is 1.1% of average load 0.120411 LDB: TIME 18740.5 LOAD: AVG 0.120411 MAX 0.173851 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 18740.5 LOAD: AVG 0.120411 MAX 0.173851 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 18740.5 LOAD: AVG 0.120411 MAX 0.173851 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 18740.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18740.5 PRESSURE: 7125000 -16.6397 85.0621 -72.8622 85.0624 -97.8144 145.862 -72.8625 145.864 -66.9276 GPRESSURE: 7125000 18.625 71.3717 -164.712 26.2929 1.0699 81.26 14.8953 252.726 -101.674 PRESSAVG: 7125000 22.5783 0.216877 -3.90616 0.216887 -25.2662 12.1566 -3.90614 12.1566 5.48421 GPRESSAVG: 7125000 22.5521 0.239618 -4.53695 0.397498 -25.0307 11.6105 -3.86436 12.5438 5.34349 TIMING: 7125000 CPU: 18738.7, 0.00262334/step Wall: 18738.7, 0.00262334/step, 2.09503 hours remaining, 213.128906 MB of memory in use. ENERGY: 7125000 608.5030 1868.3722 1818.8427 104.5152 -212754.9229 18043.0615 0.0000 0.0000 34480.7779 -155830.8501 298.5027 -190311.6281 -155736.7524 298.8739 -60.4606 -27.3263 562475.8792 0.9321 0.9550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7125000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7125000 WRITING COORDINATES TO RESTART FILE AT STEP 7125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7126000 -34.412 -41.1405 164.52 -41.1404 47.3403 150.465 164.521 150.465 7.06848 GPRESSURE: 7126000 -25.506 -62.9434 204.921 -10.1167 119.352 180.216 2.91453 48.1034 25.44 PRESSAVG: 7126000 33.6198 -12.3351 -17.5473 -12.3351 -35.8096 -5.61533 -17.5473 -5.61531 5.87638 GPRESSAVG: 7126000 33.6994 -12.3227 -17.1294 -12.2867 -35.8442 -5.16418 -17.5904 -5.90713 5.67616 TIMING: 7126000 CPU: 18741.4, 0.00265607/step Wall: 18741.4, 0.00265607/step, 2.12043 hours remaining, 213.324219 MB of memory in use. ENERGY: 7126000 660.3289 1819.7199 1860.1190 109.6147 -213049.0785 18268.1857 0.0000 0.0000 34750.2488 -155580.8616 300.8356 -190331.1104 -155488.7947 299.1218 6.6656 39.7621 561979.7117 1.2288 1.1771 PRESSURE: 7127000 -96.0282 -106.596 5.06604 -106.596 -252.379 16.5752 5.06646 16.5756 2.7442 GPRESSURE: 7127000 -58.0334 -81.5836 18.1712 -148.057 -196.858 23.3451 -36.8653 80.3729 14.3489 PRESSAVG: 7127000 -0.686681 -13.589 7.92305 -13.5889 -7.67769 -20.4181 7.92307 -20.4181 4.11596 GPRESSAVG: 7127000 -0.866882 -13.4696 7.42908 -14.2113 -7.60112 -20.8573 7.58537 -20.1129 4.08081 TIMING: 7127000 CPU: 18744, 0.00260687/step Wall: 18744, 0.00260687/step, 2.08043 hours remaining, 213.324219 MB of memory in use. ENERGY: 7127000 617.2550 1838.9876 1815.0644 104.8045 -212635.3965 17876.8815 0.0000 0.0000 34569.7570 -155812.6465 299.2730 -190382.4035 -155717.7441 299.4669 -115.2211 -80.1807 561980.5230 -1.4161 -1.4624 PRESSURE: 7128000 195.894 169.584 -30.2491 169.585 -27.7709 178.36 -30.2494 178.361 -17.7011 GPRESSURE: 7128000 231.416 249.565 -59.1436 280.427 7.65651 122.839 -78.7938 274.37 16.8984 PRESSAVG: 7128000 -15.638 13.9093 -10.6996 13.9092 10.2795 -22.656 -10.6996 -22.6559 3.22774 GPRESSAVG: 7128000 -15.7729 13.9041 -10.5371 13.9325 10.205 -22.2115 -10.2042 -22.886 3.48053 TIMING: 7128000 CPU: 18746.6, 0.00260458/step Wall: 18746.6, 0.00260458/step, 2.07788 hours remaining, 213.324219 MB of memory in use. ENERGY: 7128000 675.6089 1922.8228 1847.4371 114.4666 -213587.0054 18388.1171 0.0000 0.0000 34699.9316 -155938.6213 300.4000 -190638.5529 -155846.5293 298.8826 50.1408 85.3235 560988.4457 -0.7103 -0.6958 LDB: ============= START OF LOAD BALANCING ============== 18750.8 LDB: ============== END OF LOAD BALANCING =============== 18750.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18750.8 LDB: ============= START OF LOAD BALANCING ============== 18751 LDB: Largest compute 5797 load 0.025691 is 21.3% of average load 0.120480 LDB: Average compute 0.001347 is 1.1% of average load 0.120480 LDB: TIME 18751 LOAD: AVG 0.12048 MAX 0.173907 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 18751 LOAD: AVG 0.12048 MAX 0.173907 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 18751 LOAD: AVG 0.12048 MAX 0.173907 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18751 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18751 PRESSURE: 7129000 -75.1761 -57.6982 -23.425 -57.6991 -57.166 -161.327 -23.4244 -161.326 -111.792 GPRESSURE: 7129000 -78.9539 -89.6881 68.3903 -38.2584 -43.6145 -173.836 23.0754 -125.813 -24.1283 PRESSAVG: 7129000 13.969 -3.03289 11.7528 -3.03292 -23.4367 2.94015 11.7528 2.94016 4.28308 GPRESSAVG: 7129000 13.8989 -3.04182 11.6625 -2.80951 -23.4603 2.92327 11.4245 3.06817 4.00347 TIMING: 7129000 CPU: 18749.2, 0.00261705/step Wall: 18749.2, 0.00261705/step, 2.0871 hours remaining, 210.937500 MB of memory in use. ENERGY: 7129000 660.3403 1939.4926 1819.4610 89.4746 -212729.7332 18000.4271 0.0000 0.0000 34545.7186 -155674.8190 299.0649 -190220.5376 -155574.4524 299.3214 -81.3781 -48.8989 561744.6766 -1.7282 -1.8527 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7130000 WRITING COORDINATES TO RESTART FILE AT STEP 7130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7130000 -58.3878 -53.5194 -108.354 -53.5199 -83.7528 85.7252 -108.353 85.7252 -85.2334 GPRESSURE: 7130000 -47.0522 -8.19833 -78.5786 -104.364 -90.8096 91.0024 3.75553 36.073 -7.08696 PRESSAVG: 7130000 19.7213 -4.08732 10.3303 -4.08731 -2.09105 -11.9569 10.3303 -11.9569 -10.7444 GPRESSAVG: 7130000 19.8202 -4.00914 10.508 -4.28964 -2.62989 -12.2258 10.5352 -11.5262 -10.6307 TIMING: 7130000 CPU: 18751.8, 0.00262279/step Wall: 18751.8, 0.00262279/step, 2.09095 hours remaining, 211.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7130000 617.3761 1937.1523 1844.9713 102.7298 -212470.8830 17848.2974 0.0000 0.0000 34552.1832 -155568.1728 299.1209 -190120.3560 -155470.8475 299.8200 -75.7913 -48.3162 562617.7192 2.2953 2.1865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7130000 PRESSURE: 7131000 -225.994 -160.936 -44.2007 -160.936 -205.103 36.0998 -44.2019 36.102 100.71 GPRESSURE: 7131000 -151.936 -120.943 -46.8739 -110.994 -211.884 100.459 -95.2551 41.4248 117.686 PRESSAVG: 7131000 1.37167 5.40672 15.106 5.40674 17.2546 27.9486 15.1059 27.9486 4.64238 GPRESSAVG: 7131000 1.14773 5.0903 15.064 5.79451 17.5076 27.8142 14.8611 27.5296 4.50962 TIMING: 7131000 CPU: 18754.5, 0.00260546/step Wall: 18754.5, 0.00260546/step, 2.0764 hours remaining, 211.261719 MB of memory in use. ENERGY: 7131000 635.8192 1891.1570 1866.7822 102.6127 -212757.3986 17975.6931 0.0000 0.0000 34540.1042 -155745.2302 299.0163 -190285.3344 -155646.7140 298.8508 -110.1290 -82.0446 563157.6483 7.7562 7.7217 PRESSURE: 7132000 -39.9296 43.4016 -54.3193 43.4015 97.2777 76.1786 -54.3189 76.1778 114.21 GPRESSURE: 7132000 26.5266 59.5144 -100.105 4.77031 64.2292 10.9173 -74.593 79.0222 174.646 PRESSAVG: 7132000 20.1913 -1.72004 -21.6534 -1.72006 -21.9461 -23.7806 -21.6534 -23.7806 1.29319 GPRESSAVG: 7132000 20.438 -1.32883 -21.4117 -2.43526 -21.961 -23.4091 -21.848 -23.7302 0.998837 TIMING: 7132000 CPU: 18757.1, 0.00260779/step Wall: 18757.1, 0.00260779/step, 2.07754 hours remaining, 211.261719 MB of memory in use. ENERGY: 7132000 649.5143 1926.6501 1864.7019 102.0219 -213650.1833 18414.0366 0.0000 0.0000 34410.2569 -156283.0015 297.8922 -190693.2584 -156185.8189 297.8989 57.1861 88.4672 560554.0638 -0.1539 -0.1747 LDB: ============= START OF LOAD BALANCING ============== 18761.2 LDB: ============== END OF LOAD BALANCING =============== 18761.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18761.2 LDB: ============= START OF LOAD BALANCING ============== 18761.5 LDB: Largest compute 5798 load 0.024312 is 20.2% of average load 0.120447 LDB: Average compute 0.001352 is 1.1% of average load 0.120447 LDB: TIME 18761.5 LOAD: AVG 0.120447 MAX 0.173033 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 18761.5 LOAD: AVG 0.120447 MAX 0.173033 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: TIME 18761.5 LOAD: AVG 0.120447 MAX 0.173033 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: ============== END OF LOAD BALANCING =============== 18761.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18761.5 PRESSURE: 7133000 -0.511452 198.896 -27.883 198.897 -233.115 167.422 -27.8832 167.422 -11.5719 GPRESSURE: 7133000 83.5759 201.515 -42.9612 237.376 -226.117 208.166 30.412 98.03 -6.25793 PRESSAVG: 7133000 -6.87128 5.4792 -6.72907 5.47924 41.7161 4.33534 -6.72905 4.33535 -26.1986 GPRESSAVG: 7133000 -6.86733 4.6644 -6.8988 6.10033 41.7726 4.20102 -6.61281 4.44031 -26.11 TIMING: 7133000 CPU: 18759.7, 0.00262745/step Wall: 18759.7, 0.00262745/step, 2.09247 hours remaining, 211.585938 MB of memory in use. ENERGY: 7133000 659.7516 1872.2656 1841.9648 103.7864 -213012.5540 18060.1451 0.0000 0.0000 34774.4806 -155700.1599 301.0454 -190474.6405 -155610.1435 298.8234 -81.7326 -49.5998 561015.0244 2.8821 2.9317 PRESSURE: 7134000 -273.74 -153.505 -78.4606 -153.505 -202.962 64.7453 -78.4604 64.7465 -443.646 GPRESSURE: 7134000 -259.263 -176.758 -90.4182 -139.15 -196.703 72.7794 -59.7968 -8.8016 -366.72 PRESSAVG: 7134000 -25.9546 18.2842 8.69668 18.2841 -13.9658 5.35912 8.69671 5.35913 18.3757 GPRESSAVG: 7134000 -26.1125 18.8818 8.76946 18.1371 -13.888 5.29364 8.57797 5.08509 18.3775 TIMING: 7134000 CPU: 18762.3, 0.00260297/step Wall: 18762.3, 0.00260297/step, 2.07225 hours remaining, 211.585938 MB of memory in use. ENERGY: 7134000 650.9510 1999.0220 1831.0830 98.7383 -212389.8946 17818.2136 0.0000 0.0000 34406.3914 -155585.4953 297.8588 -189991.8867 -155499.4564 299.4145 -306.7828 -274.2286 564236.9813 -7.1816 -7.2077 PRESSURE: 7135000 -26.5204 14.9872 133.135 14.9865 58.5696 -3.9558 133.136 -3.95708 -192.466 GPRESSURE: 7135000 32.247 -61.9948 164.413 -40.1155 22.4824 -47.2462 112.83 7.26744 -118.987 PRESSAVG: 7135000 -14.2206 -26.871 0.388468 -26.871 10.4783 -11.6124 0.388462 -11.6124 -2.48546 GPRESSAVG: 7135000 -14.1149 -26.7317 0.449225 -27.1796 10.4989 -11.6562 0.520066 -11.7876 -2.75898 TIMING: 7135000 CPU: 18764.9, 0.0026011/step Wall: 18764.9, 0.0026011/step, 2.07004 hours remaining, 211.585938 MB of memory in use. ENERGY: 7135000 640.4407 1906.3626 1853.0944 101.9421 -212847.3350 18049.2770 0.0000 0.0000 34538.8059 -155757.4123 299.0051 -190296.2181 -155667.2412 299.3876 -53.4723 -21.4191 561290.4621 -2.0759 -2.1250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7135000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7135000 WRITING COORDINATES TO RESTART FILE AT STEP 7135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7136000 37.7174 64.2767 -86.5598 64.2772 -51.9787 4.84826 -86.5603 4.84794 92.5654 GPRESSURE: 7136000 86.2724 91.4449 -52.8375 41.8693 -72.9417 8.08355 -85.4107 -55.6408 162.171 PRESSAVG: 7136000 -7.3538 -7.83414 9.12105 -7.83417 12.6938 17.2129 9.12102 17.2129 -14.1779 GPRESSAVG: 7136000 -7.42331 -7.96409 9.27658 -7.59547 12.6799 17.4292 9.08794 17.1384 -13.9494 TIMING: 7136000 CPU: 18767.5, 0.00264623/step Wall: 18767.5, 0.00264623/step, 2.10522 hours remaining, 211.585938 MB of memory in use. ENERGY: 7136000 623.7090 1867.3106 1861.9689 103.9671 -213158.5679 18221.8015 0.0000 0.0000 34610.6258 -155869.1849 299.6268 -190479.8108 -155767.7880 298.5688 26.1014 58.5004 562979.1519 -2.9460 -2.8976 LDB: ============= START OF LOAD BALANCING ============== 18771.7 LDB: ============== END OF LOAD BALANCING =============== 18771.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18771.7 LDB: ============= START OF LOAD BALANCING ============== 18771.9 LDB: Largest compute 5797 load 0.026123 is 21.7% of average load 0.120438 LDB: Average compute 0.001353 is 1.1% of average load 0.120438 LDB: TIME 18771.9 LOAD: AVG 0.120438 MAX 0.170443 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 18771.9 LOAD: AVG 0.120438 MAX 0.170443 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 18772 LOAD: AVG 0.120438 MAX 0.170443 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: ============== END OF LOAD BALANCING =============== 18772 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18772 PRESSURE: 7137000 -44.211 -40.0389 -78.9919 -40.0403 -349.548 10.7903 -78.9926 10.7912 7.56435 GPRESSURE: 7137000 -12.5742 26.7789 2.62049 20.2192 -300.303 -52.6932 -134.132 35.9863 26.7486 PRESSAVG: 7137000 10.8616 -24.562 -8.393 -24.5621 21.1258 -6.09323 -8.393 -6.09322 -29.0379 GPRESSAVG: 7137000 11.2854 -24.3832 -8.66535 -24.5111 20.9226 -6.23477 -8.1909 -5.62596 -29.1224 TIMING: 7137000 CPU: 18770.2, 0.00261178/step Wall: 18770.2, 0.00261178/step, 2.07709 hours remaining, 211.074219 MB of memory in use. ENERGY: 7137000 629.6663 1850.2059 1855.9082 98.7532 -213133.1071 18120.5749 0.0000 0.0000 34534.6804 -156043.3181 298.9694 -190577.9985 -155944.7942 298.8961 -128.7314 -95.3762 563335.8259 0.9832 1.0285 PRESSURE: 7138000 92.0479 32.7617 -44.6829 32.7615 181.777 -151.357 -44.6835 -151.357 4.28934 GPRESSURE: 7138000 125.888 -64.6564 -44.7226 114.136 230.4 -128.004 -50.6486 -140.769 20.6477 PRESSAVG: 7138000 43.0593 -22.9117 -13.797 -22.9118 4.90868 4.05081 -13.797 4.05086 -47.2967 GPRESSAVG: 7138000 42.601 -23.0897 -14.0038 -22.8979 5.10194 4.21434 -13.9108 3.97961 -47.0247 TIMING: 7138000 CPU: 18772.7, 0.00259587/step Wall: 18772.7, 0.00259587/step, 2.06371 hours remaining, 211.074219 MB of memory in use. ENERGY: 7138000 635.0427 1904.5030 1851.2833 105.1679 -213214.4312 18329.8711 0.0000 0.0000 34721.5897 -155666.9735 300.5875 -190388.5631 -155576.3393 299.1175 92.7048 125.6452 562952.1221 0.2238 0.2261 PRESSURE: 7139000 -42.766 -36.5146 -42.1694 -36.5146 -30.7214 28.2047 -42.1685 28.2058 332.736 GPRESSURE: 7139000 32.4736 17.6734 15.3206 -55.539 25.7088 59.2273 3.07939 6.00676 310.061 PRESSAVG: 7139000 12.1031 12.2012 54.2193 12.2012 13.5969 4.97183 54.2193 4.97189 -26.9271 GPRESSAVG: 7139000 12.479 12.3008 54.1753 12.3082 13.0897 5.05835 54.647 4.2618 -26.8518 TIMING: 7139000 CPU: 18775.3, 0.0026002/step Wall: 18775.3, 0.0026002/step, 2.06644 hours remaining, 211.074219 MB of memory in use. ENERGY: 7139000 596.3041 1917.3408 1862.7389 115.6400 -213041.6210 18316.0438 0.0000 0.0000 34677.2133 -155556.3402 300.2033 -190233.5535 -155461.5562 299.8463 86.4161 122.7479 562449.0021 -0.4090 -0.4277 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7140000 WRITING COORDINATES TO RESTART FILE AT STEP 7140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7140000 -63.957 60.8831 -136.683 60.8832 -229.956 -89.0526 -136.683 -89.0525 -67.8071 GPRESSURE: 7140000 -53.2919 10.1301 -164.886 41.9027 -140.078 -117.275 -44.0348 -48.2148 -81.765 PRESSAVG: 7140000 -6.23514 -21.477 -5.34518 -21.477 19.49 10.6247 -5.34518 10.6247 0.370044 GPRESSAVG: 7140000 -6.41675 -21.1769 -5.92114 -21.6892 20.1018 9.82654 -5.64942 11.5808 0.16777 TIMING: 7140000 CPU: 18778.2, 0.0028898/step Wall: 18778.2, 0.0028898/step, 2.29578 hours remaining, 211.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7140000 650.0917 1878.4970 1836.5067 97.5032 -212245.7224 17992.1372 0.0000 0.0000 34293.0859 -155497.9007 296.8779 -189790.9865 -155398.3046 299.6300 -120.5734 -91.7118 562336.0250 4.5416 4.6176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7140000 LDB: ============= START OF LOAD BALANCING ============== 18782.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18782.4 LDB: =============== DONE WITH MIGRATION ================ 18782.4 LDB: ============= START OF LOAD BALANCING ============== 18782.6 LDB: Largest compute 5797 load 0.026618 is 22.1% of average load 0.120461 LDB: Average compute 0.001351 is 1.1% of average load 0.120461 LDB: TIME 18782.7 LOAD: AVG 0.120461 MAX 0.171888 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.203 MB LDB: TIME 18782.7 LOAD: AVG 0.120461 MAX 0.171888 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: TIME 18782.7 LOAD: AVG 0.120461 MAX 0.171888 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18782.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18782.7 PRESSURE: 7141000 16.4133 19.2456 -106.69 19.2452 79.5482 6.41521 -106.69 6.41415 -205.996 GPRESSURE: 7141000 29.4685 58.3918 -96.615 -32.4996 115.062 37.4082 -47.7565 33.0732 -162.163 PRESSAVG: 7141000 23.5142 -38.7369 -38.5462 -38.7369 -13.288 -26.3282 -38.5462 -26.3282 -12.3565 GPRESSAVG: 7141000 23.3161 -38.9387 -38.0878 -38.4675 -13.0656 -26.1667 -38.3762 -26.693 -12.2392 TIMING: 7141000 CPU: 18780.9, 0.00261501/step Wall: 18780.9, 0.00261501/step, 2.07675 hours remaining, 212.027344 MB of memory in use. ENERGY: 7141000 683.4232 1890.7187 1836.6072 117.2428 -212721.7440 18116.7481 0.0000 0.0000 34589.7672 -155487.2367 299.4463 -190077.0039 -155402.2679 300.1287 -36.6783 -5.8774 562486.6845 -0.7101 -0.6629 PRESSURE: 7142000 -114.772 82.5405 -73.6709 82.541 89.5054 -106.634 -73.6716 -106.634 -23.252 GPRESSURE: 7142000 -24.1315 148.093 -40.3781 69.0171 78.9781 -98.4345 -45.9228 -70.6656 -4.77821 PRESSAVG: 7142000 20.7283 9.52186 -16.8432 9.52185 11.433 7.4783 -16.8432 7.4783 -18.5118 GPRESSAVG: 7142000 20.9447 9.48315 -16.7289 9.67581 11.0559 7.7139 -16.9526 7.76919 -18.4049 TIMING: 7142000 CPU: 18783.5, 0.00260185/step Wall: 18783.5, 0.00260185/step, 2.06558 hours remaining, 212.230469 MB of memory in use. ENERGY: 7142000 645.5381 1886.4109 1860.4945 111.3521 -212643.5312 18354.3172 0.0000 0.0000 34500.2915 -155285.1269 298.6717 -189785.4184 -155195.6536 300.2880 -16.1728 16.6895 563153.9898 4.5498 4.5319 PRESSURE: 7143000 -126.353 60.6798 -111.507 60.6783 -187.501 145.376 -111.507 145.376 -57.5441 GPRESSURE: 7143000 -68.2668 89.3772 -18.9845 71.2411 -161.228 215.306 -118.922 98.2942 -46.4074 PRESSAVG: 7143000 2.84402 -7.52823 16.9077 -7.52825 9.76566 -54.318 16.9078 -54.3181 -22.3726 GPRESSAVG: 7143000 2.87779 -8.02234 17.177 -7.34834 10.2431 -53.9885 16.1315 -54.7789 -22.8665 TIMING: 7143000 CPU: 18786.1, 0.00260087/step Wall: 18786.1, 0.00260087/step, 2.06408 hours remaining, 212.230469 MB of memory in use. ENERGY: 7143000 656.9925 1902.0280 1831.1847 94.6990 -212442.2527 18017.2957 0.0000 0.0000 34603.6207 -155336.4322 299.5662 -189940.0529 -155245.1323 300.0018 -123.7996 -91.9675 563165.2430 -3.2543 -3.2485 PRESSURE: 7144000 133.083 -12.9378 -64.9523 -12.9354 -92.1786 -46.2453 -64.9506 -46.2448 -136.399 GPRESSURE: 7144000 148.461 -73.7569 -55.1873 25.0516 -64.5484 -86.6438 -181.359 2.55703 -92.8679 PRESSAVG: 7144000 7.42374 0.271578 -26.0368 0.271556 37.7142 5.83389 -26.0367 5.83392 -21.5461 GPRESSAVG: 7144000 7.51905 0.831511 -26.3407 0.178887 37.5413 5.78116 -25.5172 5.57074 -21.5011 TIMING: 7144000 CPU: 18788.7, 0.00260243/step Wall: 18788.7, 0.00260243/step, 2.0646 hours remaining, 212.230469 MB of memory in use. ENERGY: 7144000 629.2571 1896.9519 1847.2100 98.9834 -212872.7141 18228.2718 0.0000 0.0000 34296.2067 -155875.8332 296.9049 -190172.0400 -155788.0984 299.2388 -31.8316 -2.9850 563420.5991 7.8640 7.8531 LDB: ============= START OF LOAD BALANCING ============== 18792.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18792.8 LDB: =============== DONE WITH MIGRATION ================ 18792.8 LDB: ============= START OF LOAD BALANCING ============== 18793.1 LDB: Largest compute 5797 load 0.026412 is 21.9% of average load 0.120478 LDB: Average compute 0.001356 is 1.1% of average load 0.120478 LDB: TIME 18793.1 LOAD: AVG 0.120478 MAX 0.173583 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.473 MB LDB: TIME 18793.1 LOAD: AVG 0.120478 MAX 0.173583 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: TIME 18793.1 LOAD: AVG 0.120478 MAX 0.173583 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: ============== END OF LOAD BALANCING =============== 18793.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18793.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7145000 WRITING COORDINATES TO RESTART FILE AT STEP 7145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7145000 -106.295 -120.462 -4.29048 -120.462 -189.147 -157.301 -4.29066 -157.301 -45.3196 GPRESSURE: 7145000 -100.593 -167.287 -54.3968 -120.601 -150.433 -138.105 23.0211 -191.404 17.7308 PRESSAVG: 7145000 28.4773 -3.60071 -3.96974 -3.60069 5.16668 -22.8107 -3.96975 -22.8107 -14.5963 GPRESSAVG: 7145000 28.424 -3.25067 -3.79977 -4.1148 5.299 -22.9369 -4.22168 -22.6609 -14.4882 TIMING: 7145000 CPU: 18791.3, 0.0026279/step Wall: 18791.3, 0.0026279/step, 2.08407 hours remaining, 212.277344 MB of memory in use. ENERGY: 7145000 629.8038 1942.4801 1835.4583 105.6787 -212865.5563 17957.3854 0.0000 0.0000 34610.0350 -155784.7151 299.6217 -190394.7501 -155687.9055 298.9670 -113.5871 -77.7652 562254.1078 6.3492 6.4116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7145000 PRESSURE: 7146000 -276.716 134.708 -2.88402 134.707 -58.8126 148.281 -2.88445 148.28 -184.41 GPRESSURE: 7146000 -230.409 114.014 -40.3903 148.706 4.01408 72.945 43.4287 187.561 -196.25 PRESSAVG: 7146000 -16.841 -15.1909 -15.3916 -15.1909 -18.6985 -23.0288 -15.3916 -23.0289 38.57 GPRESSAVG: 7146000 -16.8218 -15.3798 -15.5344 -14.7772 -18.476 -22.9561 -15.1561 -22.9059 38.2869 TIMING: 7146000 CPU: 18793.9, 0.00260604/step Wall: 18793.9, 0.00260604/step, 2.06601 hours remaining, 212.277344 MB of memory in use. ENERGY: 7146000 647.4208 1824.9421 1844.8924 104.9624 -212822.2291 18077.5518 0.0000 0.0000 34618.9051 -155703.5546 299.6985 -190322.4597 -155608.3543 299.2060 -173.3126 -140.8817 563040.4003 1.0102 0.9964 PRESSURE: 7147000 74.1719 12.6741 -170.103 12.6743 19.6266 -4.20707 -170.102 -4.20604 296.967 GPRESSURE: 7147000 67.6689 24.5837 -122.998 -57.6581 80.8767 -49.7044 -140.044 95.703 353.3 PRESSAVG: 7147000 11.1402 -6.52734 -9.70838 -6.52742 -20.099 -32.9971 -9.7084 -32.997 15.9505 GPRESSAVG: 7147000 10.9131 -6.94068 -9.88661 -6.67593 -20.2728 -33.0591 -9.38826 -33.0051 16.1926 TIMING: 7147000 CPU: 18796.5, 0.00260638/step Wall: 18796.5, 0.00260638/step, 2.06556 hours remaining, 212.277344 MB of memory in use. ENERGY: 7147000 636.7275 1910.3086 1869.9033 104.8387 -213043.2700 18427.7095 0.0000 0.0000 34456.8990 -155636.8834 298.2960 -190093.7823 -155537.8960 299.7151 130.2552 167.2819 561510.9631 2.3306 2.2776 PRESSURE: 7148000 -90.915 -20.6106 -71.7683 -20.6111 -212.015 -158.995 -71.7697 -158.996 -66.7267 GPRESSURE: 7148000 -85.923 -36.8223 -4.26052 -35.5868 -167.181 -224.028 -154.994 -33.9295 -35.7947 PRESSAVG: 7148000 82.3986 -8.47835 -20.973 -8.47834 -30.2692 23.1059 -20.9731 23.106 -44.5152 GPRESSAVG: 7148000 82.5462 -8.74976 -20.6962 -8.21896 -30.2352 23.187 -21.1786 23.3549 -44.6466 TIMING: 7148000 CPU: 18799.1, 0.00260098/step Wall: 18799.1, 0.00260098/step, 2.06055 hours remaining, 212.277344 MB of memory in use. ENERGY: 7148000 618.2829 1902.0122 1876.4269 122.0034 -212469.2986 17906.3436 0.0000 0.0000 34582.8916 -155461.3381 299.3867 -190044.2297 -155364.2321 299.6327 -123.2189 -96.2997 562848.1745 2.5381 2.5548 LDB: ============= START OF LOAD BALANCING ============== 18803.2 LDB: ============== END OF LOAD BALANCING =============== 18803.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18803.2 LDB: ============= START OF LOAD BALANCING ============== 18803.5 LDB: Largest compute 5797 load 0.027284 is 22.7% of average load 0.120445 LDB: Average compute 0.001354 is 1.1% of average load 0.120445 LDB: TIME 18803.5 LOAD: AVG 0.120445 MAX 0.176313 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 18803.5 LOAD: AVG 0.120445 MAX 0.176313 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: TIME 18803.5 LOAD: AVG 0.120445 MAX 0.176313 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18803.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18803.5 PRESSURE: 7149000 -149.981 -29.0738 -84.1098 -29.0738 -70.1997 87.4019 -84.1104 87.4022 37.5358 GPRESSURE: 7149000 -109.89 -113.165 -160.22 -38.8457 -27.2999 97.2139 -60.2539 103.68 57.2941 PRESSAVG: 7149000 -3.60098 -14.2466 -0.152354 -14.2466 -24.3999 2.55141 -0.152354 2.55142 27.781 GPRESSAVG: 7149000 -3.61225 -13.857 -0.20947 -14.8341 -24.5015 2.71384 -0.0675729 2.04187 28.0124 TIMING: 7149000 CPU: 18801.7, 0.00261951/step Wall: 18801.7, 0.00261951/step, 2.07451 hours remaining, 211.125000 MB of memory in use. ENERGY: 7149000 639.9879 1867.5225 1838.3790 109.0328 -212759.3213 18079.5274 0.0000 0.0000 34788.1190 -155436.7526 301.1634 -190224.8716 -155346.7144 299.7675 -60.8815 -26.6320 560879.7062 -0.0733 -0.0338 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7150000 WRITING COORDINATES TO RESTART FILE AT STEP 7150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7150000 70.5612 -68.4906 -103.471 -68.491 -87.1455 -124.572 -103.471 -124.574 67.9914 GPRESSURE: 7150000 94.1794 -149.808 -130.536 -29.6992 -69.1067 -155.858 -87.1137 -135.918 110.752 PRESSAVG: 7150000 32.2257 0.395684 -33.3839 0.395648 -23.7098 -27.3168 -33.3839 -27.3167 -15.6441 GPRESSAVG: 7150000 31.9341 0.255671 -33.3409 0.865315 -23.549 -27.395 -33.4044 -27.097 -15.5303 TIMING: 7150000 CPU: 18804.4, 0.00266938/step Wall: 18804.4, 0.00266938/step, 2.11326 hours remaining, 211.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7150000 655.8740 1816.5376 1842.8491 106.3980 -213059.6720 18269.4545 0.0000 0.0000 34592.0596 -155776.4992 299.4661 -190368.5587 -155675.1267 299.7579 17.1357 45.2748 562123.1237 -2.3761 -2.3817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7150000 WRITING VELOCITIES TO RESTART FILE AT STEP 7150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7151000 -41.6546 149.242 98.7329 149.241 -201.239 -15.7652 98.7333 -15.765 -51.5375 GPRESSURE: 7151000 -21.2781 156.383 69.8764 126.515 -105.995 -30.167 166.828 -103.716 -52.5776 PRESSAVG: 7151000 3.03521 -10.6226 19.3457 -10.6226 13.4294 -12.4165 19.3457 -12.4165 -32.4667 GPRESSAVG: 7151000 3.23173 -10.7369 18.8501 -10.8481 13.5582 -12.4619 19.4239 -12.1873 -32.751 TIMING: 7151000 CPU: 18807, 0.00260044/step Wall: 18807, 0.00260044/step, 2.05796 hours remaining, 211.125000 MB of memory in use. ENERGY: 7151000 665.8294 1890.8187 1834.1485 109.5248 -213140.7052 18144.1557 0.0000 0.0000 34659.9302 -155836.2979 300.0537 -190496.2281 -155745.3118 298.9854 -98.1436 -59.9502 561619.5924 -5.3340 -5.3203 PRESSURE: 7152000 22.9163 -118.935 -128.167 -118.934 397.975 -13.149 -128.168 -13.1475 -16.6716 GPRESSURE: 7152000 26.5925 -193.259 -191.66 -60.0908 438.306 46.3965 -33.2698 -35.7244 19.5951 PRESSAVG: 7152000 -1.48985 3.71283 -4.98434 3.71282 33.7894 -20.3345 -4.9843 -20.3345 -10.9301 GPRESSAVG: 7152000 -1.43261 3.69437 -4.79425 3.64047 33.7926 -20.0037 -5.23553 -20.8387 -10.9347 TIMING: 7152000 CPU: 18809.6, 0.00259939/step Wall: 18809.6, 0.00259939/step, 2.05641 hours remaining, 211.125000 MB of memory in use. ENERGY: 7152000 631.9148 1917.0177 1840.7873 113.0060 -213259.7064 18459.5598 0.0000 0.0000 34711.4420 -155585.9788 300.4996 -190297.4207 -155488.8471 299.4366 134.7399 161.4979 562997.6097 7.1232 7.1417 LDB: ============= START OF LOAD BALANCING ============== 18813.7 LDB: ============== END OF LOAD BALANCING =============== 18813.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18813.7 LDB: ============= START OF LOAD BALANCING ============== 18814 LDB: Largest compute 5797 load 0.027803 is 23.1% of average load 0.120429 LDB: Average compute 0.001356 is 1.1% of average load 0.120429 LDB: TIME 18814 LOAD: AVG 0.120429 MAX 0.172776 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.875 MB LDB: TIME 18814 LOAD: AVG 0.120429 MAX 0.172776 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 18814 LOAD: AVG 0.120429 MAX 0.172776 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: ============== END OF LOAD BALANCING =============== 18814 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18814 PRESSURE: 7153000 -1.27169 83.6822 14.8397 83.6815 -83.4536 7.76352 14.8408 7.76351 -148.448 GPRESSURE: 7153000 29.4935 79.2871 -29.9152 96.6462 -18.2189 91.0026 25.7311 -52.6162 -138.854 PRESSAVG: 7153000 -6.82368 19.6326 23.0856 19.6326 8.40159 -27.9434 23.0856 -27.9435 5.74853 GPRESSAVG: 7153000 -7.00482 20.0914 22.9858 19.4036 8.35 -27.8412 23.4447 -27.8022 6.04949 TIMING: 7153000 CPU: 18812.2, 0.00261738/step Wall: 18812.2, 0.00261738/step, 2.06991 hours remaining, 211.785156 MB of memory in use. ENERGY: 7153000 634.8903 1904.5286 1834.8749 104.9680 -212629.0486 18028.5220 0.0000 0.0000 34422.5431 -155698.7217 297.9986 -190121.2648 -155610.0020 299.5758 -77.7243 -42.5263 563393.0362 2.4421 2.4649 PRESSURE: 7154000 29.3106 27.5509 -108.251 27.5514 -439.263 3.02879 -108.251 3.02884 -35.208 GPRESSURE: 7154000 40.5221 98.3095 -132.489 -78.498 -372.016 -71.1021 -130.393 107.848 -7.81242 PRESSAVG: 7154000 -46.4059 4.32985 36.5501 4.32983 35.7057 -5.41654 36.5501 -5.41656 16.436 GPRESSAVG: 7154000 -46.0834 4.49939 36.1426 3.83096 35.5327 -5.68919 36.4615 -5.41366 16.0853 TIMING: 7154000 CPU: 18814.8, 0.00259997/step Wall: 18814.8, 0.00259997/step, 2.05542 hours remaining, 211.785156 MB of memory in use. ENERGY: 7154000 632.7108 1901.8352 1857.1429 104.0736 -212902.8960 17961.1684 0.0000 0.0000 34348.9453 -156097.0198 297.3615 -190445.9651 -156006.2549 298.3255 -148.3868 -113.1020 561336.2080 1.9119 1.8449 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7155000 WRITING COORDINATES TO RESTART FILE AT STEP 7155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7155000 -334.896 70.5584 48.7814 70.5578 -155.642 -85.2059 48.7805 -85.2068 -205.748 GPRESSURE: 7155000 -237.963 58.9928 110.704 61.578 -169.183 -116.68 -23.9587 27.2409 -179.023 PRESSAVG: 7155000 -30.144 21.7515 1.85741 21.7515 -2.42682 -10.6333 1.85737 -10.6333 25.2871 GPRESSAVG: 7155000 -30.3585 21.4343 1.85961 22.3301 -2.67912 -10.7947 1.99503 -10.5973 25.6041 TIMING: 7155000 CPU: 18817.4, 0.00260959/step Wall: 18817.4, 0.00260959/step, 2.0623 hours remaining, 211.785156 MB of memory in use. ENERGY: 7155000 655.2526 1894.1186 1849.5713 106.2128 -212569.9043 17835.9441 0.0000 0.0000 34453.0038 -155775.8012 298.2623 -190228.8049 -155681.4320 298.4539 -232.0953 -195.3897 562091.7745 -2.4279 -2.4778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7155000 PRESSURE: 7156000 125.81 49.6802 -167.31 49.679 25.5494 -95.2449 -167.31 -95.2445 -148.367 GPRESSURE: 7156000 154.527 12.2768 -161.698 36.2735 120.882 -205.9 -16.6418 -159.724 -182.197 PRESSAVG: 7156000 6.05037 -15.3802 -11.0406 -15.3801 -7.36843 -11.8225 -11.0406 -11.8225 -4.13469 GPRESSAVG: 7156000 5.91599 -15.7286 -10.9391 -15.4005 -7.54362 -11.986 -11.2276 -11.8459 -3.88561 TIMING: 7156000 CPU: 18820, 0.00259813/step Wall: 18820, 0.00259813/step, 2.05252 hours remaining, 211.785156 MB of memory in use. ENERGY: 7156000 632.6829 1857.8681 1839.2563 98.1390 -213072.6767 18280.3245 0.0000 0.0000 34823.4924 -155540.9135 301.4696 -190364.4059 -155439.5442 299.1747 0.9972 31.0707 560123.8759 -1.8176 -1.8377 LDB: ============= START OF LOAD BALANCING ============== 18824.2 LDB: ============== END OF LOAD BALANCING =============== 18824.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18824.2 LDB: ============= START OF LOAD BALANCING ============== 18824.4 LDB: Largest compute 5797 load 0.027900 is 23.2% of average load 0.120462 LDB: Average compute 0.001360 is 1.1% of average load 0.120462 LDB: TIME 18824.4 LOAD: AVG 0.120462 MAX 0.173053 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.867 MB LDB: TIME 18824.4 LOAD: AVG 0.120462 MAX 0.173054 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.977 MB LDB: TIME 18824.4 LOAD: AVG 0.120462 MAX 0.173054 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18824.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18824.4 PRESSURE: 7157000 -185.887 0.533252 56.6045 0.53312 437.126 -106.85 56.6045 -106.85 -29.9235 GPRESSURE: 7157000 -164.978 22.1673 -27.1135 68.6004 480.13 -126.205 63.3386 -64.8181 -1.8488 PRESSAVG: 7157000 -9.7792 15.9139 28.781 15.9139 18.2012 -7.80306 28.781 -7.80308 -16.3386 GPRESSAVG: 7157000 -9.48374 16.5643 28.6983 16.1313 18.3704 -7.65971 28.679 -8.44585 -16.7885 TIMING: 7157000 CPU: 18822.6, 0.00261663/step Wall: 18822.6, 0.00261663/step, 2.06641 hours remaining, 212.871094 MB of memory in use. ENERGY: 7157000 613.3458 1832.6685 1863.5153 125.4446 -212770.1563 18260.7461 0.0000 0.0000 34646.6039 -155427.8321 299.9383 -190074.4359 -155328.7464 300.0683 73.7717 104.4343 562872.0491 -2.6388 -2.6340 PRESSURE: 7158000 -157.849 58.8273 -1.3646 58.8269 -84.3547 94.2634 -1.36397 94.2657 75.4451 GPRESSURE: 7158000 -127.208 22.2504 94.5997 44.0833 -66.6397 172.265 -20.1243 41.3289 116.789 PRESSAVG: 7158000 12.5142 19.9995 -13.6995 19.9995 2.28544 -6.48549 -13.6995 -6.48551 15.4615 GPRESSAVG: 7158000 12.2517 20.2308 -13.2446 20.0605 2.47888 -6.73894 -13.7809 -6.25253 15.6923 TIMING: 7158000 CPU: 18825.2, 0.00260091/step Wall: 18825.2, 0.00260091/step, 2.05328 hours remaining, 213.070312 MB of memory in use. ENERGY: 7158000 654.0516 1875.8303 1852.2212 118.0038 -212577.1525 18047.9274 0.0000 0.0000 34620.5504 -155408.5678 299.7128 -190029.1181 -155314.1590 299.1731 -55.5863 -25.6864 562884.4076 10.0871 10.1410 PRESSURE: 7159000 81.9784 -111.867 106.869 -111.865 -221.564 54.7791 106.868 54.7788 -94.6378 GPRESSURE: 7159000 106.213 -76.4023 28.0667 -144.494 -201.604 61.9373 108.943 31.1454 -34.201 PRESSAVG: 7159000 -5.99806 -21.2993 34.4381 -21.2994 -13.7605 15.2413 34.4381 15.2414 6.75579 GPRESSAVG: 7159000 -6.08651 -21.2694 34 -21.2881 -13.9071 15.8042 34.539 15.5627 6.78132 TIMING: 7159000 CPU: 18827.8, 0.00259898/step Wall: 18827.8, 0.00259898/step, 2.05103 hours remaining, 213.070312 MB of memory in use. ENERGY: 7159000 646.6120 1912.7479 1851.2591 107.1112 -212996.2005 18133.7388 0.0000 0.0000 34486.2194 -155858.5122 298.5499 -190344.7316 -155759.8826 299.4844 -78.0744 -43.1974 561808.9292 -4.3343 -4.4041 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7160000 WRITING COORDINATES TO RESTART FILE AT STEP 7160000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7160000 -6.90901 28.7981 16.2809 28.7978 89.5207 -51.8972 16.2806 -51.8982 12.7719 GPRESSURE: 7160000 19.5088 83.5572 94.1759 -64.2127 119.995 -52.0121 -88.8564 -5.40125 55.3364 PRESSAVG: 7160000 25.8501 -22.003 -17.2587 -22.003 19.5304 -2.11805 -17.2587 -2.11802 -26.901 GPRESSAVG: 7160000 25.8699 -21.732 -17.37 -21.8158 19.4661 -2.96116 -17.3416 -1.44742 -27.0856 TIMING: 7160000 CPU: 18830.5, 0.00262389/step Wall: 18830.5, 0.00262389/step, 2.06996 hours remaining, 213.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7160000 621.2071 1918.4846 1869.0168 105.8542 -213460.1922 18456.0694 0.0000 0.0000 34476.5726 -156012.9874 298.4663 -190489.5601 -155920.4286 298.4073 31.7945 64.9469 563043.1904 6.1598 6.0835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7160000 WRITING VELOCITIES TO RESTART FILE AT STEP 7160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18834.6 LDB: ============== END OF LOAD BALANCING =============== 18834.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18834.6 LDB: ============= START OF LOAD BALANCING ============== 18834.9 LDB: Largest compute 5797 load 0.027862 is 23.1% of average load 0.120392 LDB: Average compute 0.001356 is 1.1% of average load 0.120392 LDB: TIME 18834.9 LOAD: AVG 0.120392 MAX 0.172221 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 18834.9 LOAD: AVG 0.120392 MAX 0.172221 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 18834.9 LOAD: AVG 0.120392 MAX 0.172221 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18834.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18834.9 PRESSURE: 7161000 -279.781 -132.661 83.9585 -132.661 -144.778 -248.11 83.9566 -248.112 -176.267 GPRESSURE: 7161000 -278.165 -145.785 42.4952 -120.281 -105.583 -130.207 68.3929 -281.755 -143.109 PRESSAVG: 7161000 -17.4193 -2.34579 -22.8865 -2.34583 7.3356 -5.71504 -22.8865 -5.71504 11.1452 GPRESSAVG: 7161000 -17.5527 -2.77117 -22.8086 -2.27059 7.25946 -5.322 -22.724 -5.77948 11.0858 TIMING: 7161000 CPU: 18833.1, 0.00261539/step Wall: 18833.1, 0.00261539/step, 2.06253 hours remaining, 211.261719 MB of memory in use. ENERGY: 7161000 649.6265 1858.0299 1855.7234 105.4857 -212634.7765 17849.4872 0.0000 0.0000 34809.8612 -155506.5625 301.3516 -190316.4238 -155412.0224 299.0819 -200.2757 -175.6190 563054.2688 0.3538 0.2642 PRESSURE: 7162000 -132.624 371.641 -66.3561 371.64 131.839 -122.52 -66.3563 -122.52 -77.6635 GPRESSURE: 7162000 -124.188 319.437 -110.447 426.089 136.856 -122.289 -28.5737 -81.1056 -8.66724 PRESSAVG: 7162000 -23.0934 -0.839583 -32.011 -0.839548 -11.302 -50.7004 -32.011 -50.7003 39.8182 GPRESSAVG: 7162000 -23.0245 -0.835051 -31.8183 -0.414372 -11.5798 -50.7037 -32.4714 -51.2043 39.8914 TIMING: 7162000 CPU: 18835.7, 0.00259682/step Wall: 18835.7, 0.00259682/step, 2.04716 hours remaining, 211.464844 MB of memory in use. ENERGY: 7162000 664.3224 1904.5969 1871.7600 107.4750 -213099.9103 18292.7893 0.0000 0.0000 34590.9768 -155667.9900 299.4567 -190258.9667 -155571.5095 299.7904 -26.1496 1.3335 563042.0658 1.8076 1.7624 PRESSURE: 7163000 -136.043 67.009 -87.3946 67.0093 165.686 -40.2356 -87.3938 -40.2369 21.9905 GPRESSURE: 7163000 -96.6754 59.2723 33.2044 17.8962 182.036 48.9809 -78.7104 -74.3866 66.3378 PRESSAVG: 7163000 -4.14423 33.8602 23.3507 33.8602 41.0768 -22.4525 23.3507 -22.4525 -31.491 GPRESSAVG: 7163000 -3.95591 33.7612 23.1229 33.477 40.9367 -22.7612 23.5103 -22.4484 -31.5976 TIMING: 7163000 CPU: 18838.3, 0.00259642/step Wall: 18838.3, 0.00259642/step, 2.04612 hours remaining, 211.464844 MB of memory in use. ENERGY: 7163000 636.0817 1822.4144 1847.9294 96.8391 -212847.0828 18139.9351 0.0000 0.0000 34598.3085 -155705.5747 299.5202 -190303.8832 -155612.7121 299.3006 17.2112 50.5661 560139.3368 1.8138 1.7944 PRESSURE: 7164000 -108.577 30.5035 84.419 30.5043 -85.7307 -54.9686 84.42 -54.969 -296.983 GPRESSURE: 7164000 -33.9079 135.369 101.573 -13.3027 -78.2771 -31.606 66.4874 -74.7503 -271.188 PRESSAVG: 7164000 -1.22062 8.28812 10.083 8.28813 23.9769 1.91744 10.083 1.91744 -18.8525 GPRESSAVG: 7164000 -1.34337 8.71103 10.2196 8.14302 24.1418 2.10395 9.97547 1.85116 -18.8599 TIMING: 7164000 CPU: 18840.9, 0.0025944/step Wall: 18840.9, 0.0025944/step, 2.04381 hours remaining, 211.464844 MB of memory in use. ENERGY: 7164000 650.7140 1817.5310 1836.9138 101.5087 -212872.7748 17815.1387 0.0000 0.0000 34708.1523 -155942.8163 300.4711 -190650.9686 -155844.0810 298.4641 -163.7633 -127.7908 560040.1891 1.3012 1.3128 LDB: ============= START OF LOAD BALANCING ============== 18845 LDB: ============== END OF LOAD BALANCING =============== 18845 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18845 LDB: ============= START OF LOAD BALANCING ============== 18845.3 LDB: Largest compute 5797 load 0.028412 is 23.6% of average load 0.120448 LDB: Average compute 0.001359 is 1.1% of average load 0.120448 LDB: TIME 18845.3 LOAD: AVG 0.120448 MAX 0.172124 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 18845.3 LOAD: AVG 0.120448 MAX 0.172124 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 18845.3 LOAD: AVG 0.120448 MAX 0.172124 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18845.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18845.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7165000 WRITING COORDINATES TO RESTART FILE AT STEP 7165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7165000 164.67 98.8449 23.4178 98.8447 133.461 -46.8849 23.417 -46.8857 239.712 GPRESSURE: 7165000 182.694 42.9902 -39.9218 77.5436 211.586 -3.32966 43.5289 -71.9443 238.285 PRESSAVG: 7165000 -14.9285 -21.4833 17.9524 -21.4833 1.46021 19.3208 17.9524 19.3208 22.2161 GPRESSAVG: 7165000 -15.1036 -21.6234 18.2186 -21.7835 1.57508 19.2545 17.5378 19.5055 22.2489 TIMING: 7165000 CPU: 18843.5, 0.00269105/step Wall: 18843.5, 0.00269105/step, 2.1192 hours remaining, 213.007812 MB of memory in use. ENERGY: 7165000 648.7909 1919.4381 1870.6207 111.8815 -213174.8869 18603.0652 0.0000 0.0000 34475.5157 -155545.5748 298.4572 -190021.0905 -155457.9286 299.0060 179.2811 210.8550 561827.2480 2.9159 2.9068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7165000 PRESSURE: 7166000 183.47 80.8984 -65.9577 80.8994 -174.399 10.7346 -65.9589 10.7356 -95.9446 GPRESSURE: 7166000 123.096 54.7844 45.2169 75.5283 -84.8478 -16.6208 -147.073 27.3707 -20.1529 PRESSAVG: 7166000 46.5138 -15.4501 -8.38566 -15.4501 -29.6696 7.83724 -8.38561 7.83718 -15.5668 GPRESSAVG: 7166000 46.484 -15.5552 -8.28946 -15.0904 -29.7092 7.9129 -8.42264 8.02105 -15.4247 TIMING: 7166000 CPU: 18846.2, 0.0026085/step Wall: 18846.2, 0.0026085/step, 2.05347 hours remaining, 213.007812 MB of memory in use. ENERGY: 7166000 635.2904 1906.1736 1848.3458 95.0915 -212858.0369 17989.8219 0.0000 0.0000 34454.5328 -155928.7808 298.2755 -190383.3136 -155836.4924 299.3059 -28.9577 6.0317 560820.4611 0.4258 0.4500 PRESSURE: 7167000 -127.303 56.8476 -28.322 56.8484 -72.6148 56.9726 -28.3217 56.9728 217.354 GPRESSURE: 7167000 -74.6685 68.8951 59.6139 97.191 -42.9941 -7.57156 14.5365 73.8737 241.326 PRESSAVG: 7167000 -9.51832 -11.0272 -32.1874 -11.0272 -16.5877 6.85054 -32.1874 6.85054 10.2142 GPRESSAVG: 7167000 -9.59903 -11.0603 -32.3296 -11.3323 -16.3258 6.51962 -31.9794 6.70786 10.1969 TIMING: 7167000 CPU: 18848.8, 0.00260008/step Wall: 18848.8, 0.00260008/step, 2.04612 hours remaining, 213.007812 MB of memory in use. ENERGY: 7167000 633.2800 1859.2000 1834.3020 100.8601 -212926.7534 18246.8561 0.0000 0.0000 34597.8939 -155654.3613 299.5166 -190252.2552 -155566.8030 299.0575 5.8118 41.2212 563492.3781 -5.2973 -5.2426 PRESSURE: 7168000 -60.8734 -29.093 228.067 -29.0935 -36.132 -16.3963 228.068 -16.3948 73.0487 GPRESSURE: 7168000 -17.2682 -52.0547 157.224 -9.80443 -1.64953 -5.95372 254.932 7.35231 88.946 PRESSAVG: 7168000 11.0023 12.2746 17.2078 12.2746 -15.1671 3.13479 17.2078 3.13482 16.67 GPRESSAVG: 7168000 11.017 12.0496 17.1251 12.0966 -15.3084 3.41634 17.1326 3.29865 16.7235 TIMING: 7168000 CPU: 18851.4, 0.00260716/step Wall: 18851.4, 0.00260716/step, 2.05096 hours remaining, 213.007812 MB of memory in use. ENERGY: 7168000 618.5183 1886.7590 1825.6804 112.0302 -213073.4380 18103.9942 0.0000 0.0000 34700.3308 -155826.1251 300.4034 -190526.4559 -155729.2017 299.3562 -7.9856 23.3428 561584.3752 4.1684 4.1440 LDB: ============= START OF LOAD BALANCING ============== 18855.5 LDB: ============== END OF LOAD BALANCING =============== 18855.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18855.5 LDB: ============= START OF LOAD BALANCING ============== 18855.8 LDB: Largest compute 5797 load 0.027729 is 23.0% of average load 0.120399 LDB: Average compute 0.001354 is 1.1% of average load 0.120399 LDB: TIME 18855.8 LOAD: AVG 0.120399 MAX 0.174515 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.871 MB LDB: TIME 18855.8 LOAD: AVG 0.120399 MAX 0.174515 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.875 MB LDB: TIME 18855.8 LOAD: AVG 0.120399 MAX 0.174515 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18855.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18855.8 PRESSURE: 7169000 74.4645 68.9056 -145.282 68.9048 160.298 16.372 -145.283 16.3714 -72.7651 GPRESSURE: 7169000 152.158 82.7016 -101.924 26.6465 171.3 -26.3964 -172.197 -2.91755 -56.5237 PRESSAVG: 7169000 -18.171 -16.6794 -8.41782 -16.6794 -15.3103 -11.9953 -8.41777 -11.9953 33.159 GPRESSAVG: 7169000 -18.2897 -16.8531 -8.38451 -16.6924 -15.4821 -12.1171 -9.02805 -12.0776 33.1571 TIMING: 7169000 CPU: 18854, 0.00261192/step Wall: 18854, 0.00261192/step, 2.05398 hours remaining, 212.039062 MB of memory in use. ENERGY: 7169000 595.4742 1881.3002 1851.1949 102.4651 -212648.9872 18188.9556 0.0000 0.0000 34429.7530 -155599.8440 298.0610 -190029.5970 -155504.2237 299.6068 53.9991 88.9781 562665.9423 -0.1074 -0.2049 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7170000 WRITING COORDINATES TO RESTART FILE AT STEP 7170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7170000 93.0204 40.0688 92.2909 40.069 -146.54 35.8324 92.2911 35.8317 -121.341 GPRESSURE: 7170000 135.337 65.974 0.283158 21.2613 -140.152 20.1116 158.66 1.11132 -78.2105 PRESSAVG: 7170000 -18.3663 24.4747 10.4562 24.4747 -9.61487 27.079 10.4563 27.079 38.4107 GPRESSAVG: 7170000 -18.4554 24.5636 10.772 24.3672 -9.63422 27.1408 10.4985 26.9539 38.4345 TIMING: 7170000 CPU: 18856.6, 0.00261533/step Wall: 18856.6, 0.00261533/step, 2.05594 hours remaining, 212.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7170000 664.8043 1906.9220 1845.8694 108.3415 -212442.8770 17965.1294 0.0000 0.0000 34595.0868 -155356.7236 299.4923 -189951.8105 -155249.0003 299.9174 -58.2869 -27.6751 563948.9285 3.4765 3.4483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7170000 PRESSURE: 7171000 228.446 50.6156 -45.3884 50.6156 60.3162 -35.4881 -45.3877 -35.4887 -231.011 GPRESSURE: 7171000 262.72 -35.6638 38.2322 111.191 41.1184 -35.9058 -30.2517 -9.88257 -143.595 PRESSAVG: 7171000 10.0993 -16.418 13.8853 -16.418 -15.764 25.3334 13.8853 25.3334 2.56405 GPRESSAVG: 7171000 10.075 -16.4368 13.2541 -16.2385 -15.6464 25.503 14.3262 25.3824 2.65001 TIMING: 7171000 CPU: 18859.2, 0.0026033/step Wall: 18859.2, 0.0026033/step, 2.04576 hours remaining, 212.242188 MB of memory in use. ENERGY: 7171000 648.1036 1930.3032 1834.5890 114.2455 -212590.6383 18029.8060 0.0000 0.0000 34823.1378 -155210.4532 301.4666 -190033.5910 -155101.1258 300.3238 19.2502 53.4142 560066.5435 -1.0335 -0.9738 PRESSURE: 7172000 204.685 174.681 35.0288 174.681 -143.807 -166.505 35.0295 -166.505 114.324 GPRESSURE: 7172000 230.863 191.679 -95.7367 102.766 -122.909 -138.763 80.7409 -184.618 171.575 PRESSAVG: 7172000 -19.4401 21.9085 -20.1302 21.9085 17.3661 33.0831 -20.1302 33.0831 -20.7692 GPRESSAVG: 7172000 -19.1467 22.1792 -20.0158 21.891 17.3002 32.8981 -20.0068 33.1922 -21.0055 TIMING: 7172000 CPU: 18861.8, 0.0025897/step Wall: 18861.8, 0.0025897/step, 2.03435 hours remaining, 212.242188 MB of memory in use. ENERGY: 7172000 655.4773 1875.4728 1848.2507 110.7652 -212972.1947 18195.4020 0.0000 0.0000 34547.2789 -155739.5478 299.0784 -190286.8267 -155641.4108 300.0976 58.4006 93.1766 560316.4629 -7.6144 -7.6173 LDB: ============= START OF LOAD BALANCING ============== 18865.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18865.9 LDB: =============== DONE WITH MIGRATION ================ 18865.9 LDB: ============= START OF LOAD BALANCING ============== 18866.2 LDB: Largest compute 5797 load 0.027585 is 22.9% of average load 0.120398 LDB: Average compute 0.001362 is 1.1% of average load 0.120398 LDB: TIME 18866.2 LOAD: AVG 0.120398 MAX 0.170393 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 18866.2 LOAD: AVG 0.120398 MAX 0.170393 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 18866.2 LOAD: AVG 0.120398 MAX 0.170393 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: ============== END OF LOAD BALANCING =============== 18866.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18866.2 PRESSURE: 7173000 -311.211 -129.867 -21.3859 -129.867 -593.501 249.346 -21.3862 249.346 -22.2689 GPRESSURE: 7173000 -247.449 -176.876 -22.414 -30.4463 -496.99 262.048 2.14896 153.459 -62.2162 PRESSAVG: 7173000 28.0483 21.6374 9.26868 21.6374 6.43007 -6.58005 9.26871 -6.58008 -16.826 GPRESSAVG: 7173000 27.9796 21.6105 9.40567 21.7026 6.48763 -6.81001 8.99811 -6.92121 -16.6655 TIMING: 7173000 CPU: 18864.4, 0.00260759/step Wall: 18864.4, 0.00260759/step, 2.04768 hours remaining, 210.945312 MB of memory in use. ENERGY: 7173000 653.0968 1840.6347 1870.3580 104.1503 -212303.6009 17676.2797 0.0000 0.0000 34152.8258 -156006.2556 295.6636 -190159.0814 -155918.8291 298.5877 -308.9938 -268.8851 562684.0863 5.8841 5.9339 PRESSURE: 7174000 -168.614 146.871 1.26359 146.87 -137.641 -55.4005 1.26335 -55.4016 94.0149 GPRESSURE: 7174000 -143.01 119.585 -30.8337 163.749 -121.439 -105.218 80.4268 5.84084 139.087 PRESSAVG: 7174000 18.8943 -0.0575075 14.201 -0.0575483 -15.5841 -3.52669 14.201 -3.52671 27.8304 GPRESSAVG: 7174000 18.843 -0.0389994 14.2034 -0.0769682 -15.5724 -3.61179 14.2418 -3.3227 27.6801 TIMING: 7174000 CPU: 18867, 0.00259789/step Wall: 18867, 0.00259789/step, 2.03934 hours remaining, 210.945312 MB of memory in use. ENERGY: 7174000 634.3671 1907.1985 1860.5097 106.5614 -213125.0065 18222.9156 0.0000 0.0000 34725.3096 -155668.1445 300.6197 -190393.4541 -155568.1847 298.6788 -70.7467 -41.7873 564096.4453 10.3802 10.3169 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7175000 WRITING COORDINATES TO RESTART FILE AT STEP 7175000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7175000 -36.3581 -93.2874 240.351 -93.2874 9.14331 -215.581 240.351 -215.582 -219.62 GPRESSURE: 7175000 6.44935 -39.2888 155.761 1.20232 27.2615 -272.009 294.976 -171.55 -177.445 PRESSAVG: 7175000 0.987964 10.5527 3.14406 10.5527 -29.3009 -0.220877 3.14406 -0.220869 22.7166 GPRESSAVG: 7175000 0.972202 10.449 3.06366 10.7762 -29.1447 0.399777 3.05141 -0.407844 22.6621 TIMING: 7175000 CPU: 18869.6, 0.00261357/step Wall: 18869.6, 0.00261357/step, 2.05093 hours remaining, 210.945312 MB of memory in use. ENERGY: 7175000 659.5842 1911.6227 1832.5406 90.9155 -212575.6146 18156.4787 0.0000 0.0000 34666.0543 -155258.4186 300.1067 -189924.4729 -155165.3893 300.3387 -82.2784 -47.9114 565274.0222 -1.8654 -1.8368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7175000 WRITING VELOCITIES TO RESTART FILE AT STEP 7175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7176000 -80.6392 42.4385 213.358 42.4384 101.177 59.7149 213.358 59.7164 -131.409 GPRESSURE: 7176000 -101.109 48.5501 264.371 23.3074 181.61 65.2743 73.0952 69.9018 -88.7256 PRESSAVG: 7176000 9.43999 -6.82409 27.8747 -6.82406 -3.6879 -13.5582 27.8747 -13.5581 -1.10856 GPRESSAVG: 7176000 9.4992 -6.94431 27.9362 -6.56988 -3.80715 -13.6849 27.7005 -13.4875 -1.17045 TIMING: 7176000 CPU: 18872.2, 0.00261226/step Wall: 18872.2, 0.00261226/step, 2.04917 hours remaining, 210.945312 MB of memory in use. ENERGY: 7176000 672.1909 1894.0796 1877.7960 111.4685 -212498.7989 17904.3470 0.0000 0.0000 34728.0328 -155310.8841 300.6432 -190038.9168 -155222.9665 300.2213 -36.9572 -2.7416 560550.5219 1.5478 1.5072 LDB: ============= START OF LOAD BALANCING ============== 18876.4 LDB: ============== END OF LOAD BALANCING =============== 18876.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18876.4 LDB: ============= START OF LOAD BALANCING ============== 18876.6 LDB: Largest compute 5798 load 0.027706 is 23.0% of average load 0.120373 LDB: Average compute 0.001363 is 1.1% of average load 0.120373 LDB: TIME 18876.6 LOAD: AVG 0.120373 MAX 0.175484 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 18876.6 LOAD: AVG 0.120373 MAX 0.175484 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 18876.6 LOAD: AVG 0.120373 MAX 0.175484 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: ============== END OF LOAD BALANCING =============== 18876.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18876.6 PRESSURE: 7177000 29.5184 48.6166 -130.606 48.6159 141.39 28.9524 -130.607 28.9532 55.6492 GPRESSURE: 7177000 33.3014 -4.79154 -85.5001 -44.2623 176.08 34.9114 -85.1322 -16.1533 122.343 PRESSAVG: 7177000 -24.7871 14.3875 -6.1363 14.3875 11.9148 0.528278 -6.13627 0.528313 8.18547 GPRESSAVG: 7177000 -24.914 14.4401 -6.35413 14.1235 11.7694 0.0508262 -5.90016 0.69546 8.13601 TIMING: 7177000 CPU: 18874.8, 0.00261563/step Wall: 18874.8, 0.00261563/step, 2.05109 hours remaining, 213.070312 MB of memory in use. ENERGY: 7177000 622.4951 1901.2088 1846.7723 104.0821 -213104.1429 18297.6074 0.0000 0.0000 34742.3510 -155589.6262 300.7672 -190331.9772 -155497.9735 300.3074 75.5193 110.5749 561190.5672 -1.5623 -1.6695 PRESSURE: 7178000 -162.034 -89.8434 -11.1603 -89.8426 -8.28641 31.0119 -11.1603 31.0113 -325.018 GPRESSURE: 7178000 -108.32 -172.176 -45.1267 -13.4501 19.2814 70.9133 2.78051 4.98558 -311.015 PRESSAVG: 7178000 5.62419 13.5474 4.87119 13.5474 21.2048 18.5522 4.87119 18.5522 -23.451 GPRESSAVG: 7178000 5.76658 13.4072 5.36682 13.697 21.1811 18.2982 4.97379 18.9807 -23.2809 TIMING: 7178000 CPU: 18877.4, 0.00259759/step Wall: 18877.4, 0.00259759/step, 2.03622 hours remaining, 213.273438 MB of memory in use. ENERGY: 7178000 669.8348 1970.5649 1854.1752 96.8641 -213243.9072 18112.7183 0.0000 0.0000 34443.3959 -156096.3540 298.1791 -190539.7499 -156000.5719 298.8998 -165.1128 -133.3511 563288.8390 1.1260 1.2223 PRESSURE: 7179000 -90.7783 65.6845 16.3697 65.6841 -36.3673 -176.951 16.3709 -176.95 -239.429 GPRESSURE: 7179000 -40.8754 80.0371 87.8164 33.6782 13.9834 -143.683 -6.63383 -159.212 -232.599 PRESSAVG: 7179000 1.38542 0.302815 5.36926 0.302785 13.1736 -21.4767 5.36927 -21.4767 -4.19121 GPRESSAVG: 7179000 1.01701 0.469309 4.84056 0.00754476 13.4111 -20.932 5.05953 -21.9903 -3.95249 TIMING: 7179000 CPU: 18880, 0.00260462/step Wall: 18880, 0.00260462/step, 2.04101 hours remaining, 213.273438 MB of memory in use. ENERGY: 7179000 641.9902 1902.4310 1858.7915 101.2112 -212964.7890 18041.1484 0.0000 0.0000 34389.9989 -156029.2178 297.7169 -190419.2167 -155933.9745 298.3371 -122.1916 -86.4969 562025.7826 3.4559 3.4919 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7180000 WRITING COORDINATES TO RESTART FILE AT STEP 7180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7180000 50.2151 -11.724 -81.1331 -11.725 260.799 -55.9446 -81.133 -55.9435 171.872 GPRESSURE: 7180000 99.5948 82.6887 3.9039 -56.5741 237.611 -70.0258 -156.732 -203.192 234.22 PRESSAVG: 7180000 15.9341 -16.4354 8.82806 -16.4354 -20.4044 -16.5544 8.82805 -16.5544 15.3191 GPRESSAVG: 7180000 16.055 -16.7372 8.99868 -16.3794 -20.6105 -16.5456 8.96377 -16.575 15.1326 TIMING: 7180000 CPU: 18884.5, 0.00448505/step Wall: 18884.5, 0.00448505/step, 3.51329 hours remaining, 213.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7180000 587.4023 1868.7736 1833.1114 100.6745 -213315.3694 18498.6506 0.0000 0.0000 34663.2906 -155763.4664 300.0828 -190426.7569 -155664.6945 298.8208 160.9622 190.4753 562015.1774 3.6163 3.5257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7180000 LDB: ============= START OF LOAD BALANCING ============== 18888.7 LDB: ============== END OF LOAD BALANCING =============== 18888.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18888.7 LDB: ============= START OF LOAD BALANCING ============== 18888.9 LDB: Largest compute 5797 load 0.026249 is 21.8% of average load 0.120388 LDB: Average compute 0.001358 is 1.1% of average load 0.120388 LDB: TIME 18888.9 LOAD: AVG 0.120388 MAX 0.174866 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 18888.9 LOAD: AVG 0.120388 MAX 0.174866 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 18888.9 LOAD: AVG 0.120388 MAX 0.174866 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 18888.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18888.9 PRESSURE: 7181000 34.1038 14.3232 -57.2544 14.3228 126.766 -58.4504 -57.2531 -58.4513 102.966 GPRESSURE: 7181000 51.19 23.3547 14.9967 -33.0073 183.779 -11.2583 -86.577 -26.6013 130.555 PRESSAVG: 7181000 -3.12904 25.5494 25.3419 25.5494 1.72841 5.76204 25.3419 5.762 5.98726 GPRESSAVG: 7181000 -3.03012 25.6016 25.1158 25.7937 1.42286 5.6423 25.342 6.16701 6.16804 TIMING: 7181000 CPU: 18887.1, 0.00262317/step Wall: 18887.1, 0.00262317/step, 2.05409 hours remaining, 211.070312 MB of memory in use. ENERGY: 7181000 670.9480 1919.9018 1821.0925 107.7013 -213174.5142 18346.9230 0.0000 0.0000 34749.7110 -155558.2365 300.8309 -190307.9475 -155465.8543 299.2191 87.9453 121.8413 562670.7658 1.5289 1.5203 PRESSURE: 7182000 156.298 4.14084 109.035 4.14211 203.198 -90.4839 109.035 -90.4844 -89.9616 GPRESSURE: 7182000 246.996 5.00378 116.089 8.85372 239.951 -61.0153 99.9095 -67.3476 -124.932 PRESSAVG: 7182000 -0.586946 -10.5568 3.52572 -10.5568 11.5713 11.2838 3.52572 11.2838 3.2158 GPRESSAVG: 7182000 -0.245192 -10.4372 3.73741 -10.6063 11.5157 11.2544 3.65693 11.1803 2.80166 TIMING: 7182000 CPU: 18889.7, 0.00259903/step Wall: 18889.7, 0.00259903/step, 2.03446 hours remaining, 211.328125 MB of memory in use. ENERGY: 7182000 636.6798 1905.1505 1835.2919 105.9498 -213231.4612 18476.5918 0.0000 0.0000 34684.5879 -155587.2094 300.2671 -190271.7973 -155487.4818 299.2739 89.8448 120.6716 563590.9437 4.7334 4.6907 PRESSURE: 7183000 -114.723 35.2591 108.156 35.26 -92.9407 106.909 108.155 106.908 -17.9704 GPRESSURE: 7183000 -36.2082 43.8017 2.77659 58.3115 -131.872 157.882 84.2031 122.676 38.5117 PRESSAVG: 7183000 9.55327 1.10235 41.4273 1.10232 -18.6278 6.71074 41.4273 6.71075 -0.139512 GPRESSAVG: 7183000 9.18228 1.05765 41.1363 0.901934 -18.73 6.7924 41.9229 6.22438 0.477528 TIMING: 7183000 CPU: 18892.3, 0.00259939/step Wall: 18892.3, 0.00259939/step, 2.03402 hours remaining, 211.328125 MB of memory in use. ENERGY: 7183000 612.9351 1933.8855 1808.2228 127.4299 -212380.7106 17928.3519 0.0000 0.0000 34364.3296 -155605.5558 297.4946 -189969.8854 -155512.3395 299.5996 -75.2114 -43.1897 563108.3869 -3.0714 -3.0234 PRESSURE: 7184000 125.491 25.5512 96.1522 25.5511 -228.646 119.747 96.1529 119.747 -139.93 GPRESSURE: 7184000 135.744 68.02 119.544 36.0132 -153.707 79.7818 110.549 29.5483 -122.16 PRESSAVG: 7184000 6.28905 8.83568 18.6253 8.83569 -13.8869 50.6943 18.6253 50.6943 6.11202 GPRESSAVG: 7184000 6.25399 8.95026 19.1026 8.76151 -13.764 50.9404 18.0249 50.1393 5.86757 TIMING: 7184000 CPU: 18894.9, 0.00260232/step Wall: 18894.9, 0.00260232/step, 2.03559 hours remaining, 211.328125 MB of memory in use. ENERGY: 7184000 683.6197 1860.1892 1818.7525 90.2532 -213187.3426 18228.6239 0.0000 0.0000 34553.0914 -155952.8128 299.1288 -190505.9042 -155844.5530 299.0288 -81.0281 -46.7080 562843.3358 -0.4953 -0.5475 LDB: ============= START OF LOAD BALANCING ============== 18899.1 LDB: ============== END OF LOAD BALANCING =============== 18899.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18899.1 LDB: ============= START OF LOAD BALANCING ============== 18899.4 LDB: Largest compute 5798 load 0.027251 is 22.6% of average load 0.120400 LDB: Average compute 0.001363 is 1.1% of average load 0.120400 LDB: TIME 18899.4 LOAD: AVG 0.1204 MAX 0.172084 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 18899.4 LOAD: AVG 0.1204 MAX 0.172084 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 18899.4 LOAD: AVG 0.1204 MAX 0.172084 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18899.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18899.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7185000 WRITING COORDINATES TO RESTART FILE AT STEP 7185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7185000 -34.7339 -6.08302 -5.93568 -6.0819 -235.024 164.506 -5.93574 164.505 -98.4283 GPRESSURE: 7185000 22.6549 13.7886 -36.2545 0.20232 -143.617 96.6047 -38.7197 148.924 -146.473 PRESSAVG: 7185000 -0.195277 5.33466 5.44332 5.3346 -10.7031 21.025 5.44331 21.025 13.34 GPRESSAVG: 7185000 -0.111462 5.70339 5.66399 5.03825 -10.8188 20.906 5.66407 21.6229 13.3484 TIMING: 7185000 CPU: 18897.6, 0.00263447/step Wall: 18897.6, 0.00263447/step, 2.06001 hours remaining, 212.039062 MB of memory in use. ENERGY: 7185000 632.3679 1867.1009 1842.0942 137.3670 -212592.6843 17973.7846 0.0000 0.0000 34535.8921 -155604.0775 298.9799 -190139.9696 -155506.8728 298.9957 -122.7288 -89.1450 563183.4484 0.8139 0.8061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7185000 PRESSURE: 7186000 153.791 51.0422 1.54487 51.0417 288.031 148.914 1.54415 148.913 208.834 GPRESSURE: 7186000 174.744 -7.25023 91.868 78.2317 324.221 36.8615 4.97823 202.315 235.946 PRESSAVG: 7186000 -3.16078 -16.7345 27.6558 -16.7345 1.31194 -12.9791 27.6558 -12.9791 0.465764 GPRESSAVG: 7186000 -3.46258 -17.0181 27.5494 -16.5924 1.43666 -13.1332 27.5014 -13.0202 0.517851 TIMING: 7186000 CPU: 18900.2, 0.00260467/step Wall: 18900.2, 0.00260467/step, 2.03598 hours remaining, 212.039062 MB of memory in use. ENERGY: 7186000 622.2680 1902.9453 1856.8240 115.9099 -213127.0547 18400.6734 0.0000 0.0000 34427.3038 -155801.1303 298.0398 -190228.4341 -155703.3503 299.0597 216.8855 244.9703 560055.7049 -0.4610 -0.5027 PRESSURE: 7187000 25.1348 -66.1016 9.62592 -66.1017 -64.4208 -32.396 9.62537 -32.3959 241.479 GPRESSURE: 7187000 56.7571 -139.705 -156.046 -41.4177 -33.8613 6.63406 37.909 -29.7465 280.88 PRESSAVG: 7187000 17.8777 -7.18831 -29.2214 -7.18833 1.41689 -5.50215 -29.2214 -5.50213 -22.5827 GPRESSAVG: 7187000 17.8181 -7.38386 -29.5492 -6.63029 1.43676 -4.95016 -29.2122 -5.92011 -22.6726 TIMING: 7187000 CPU: 18902.8, 0.00260096/step Wall: 18902.8, 0.00260096/step, 2.03236 hours remaining, 212.039062 MB of memory in use. ENERGY: 7187000 656.3023 1880.8287 1810.3662 109.6702 -213217.8621 18330.7613 0.0000 0.0000 34746.2524 -155683.6810 300.8010 -190429.9334 -155587.8426 298.4236 67.3975 101.2587 562438.4078 -1.0960 -1.1392 PRESSURE: 7188000 -305.928 -32.1503 71.8554 -32.1496 -207.48 48.916 71.857 48.9164 -208.356 GPRESSURE: 7188000 -261.367 -84.4012 61.2519 48.8141 -203.432 62.0184 24.7152 41.9141 -159.369 PRESSAVG: 7188000 41.5782 5.34515 -7.47848 5.34517 -8.10607 -23.1387 -7.47848 -23.1387 -7.87513 GPRESSAVG: 7188000 41.3255 5.91473 -7.19035 5.24585 -8.22493 -23.1405 -6.92635 -23.1141 -7.73497 TIMING: 7188000 CPU: 18905.4, 0.00259674/step Wall: 18905.4, 0.00259674/step, 2.02834 hours remaining, 212.039062 MB of memory in use. ENERGY: 7188000 664.5792 1842.5933 1821.8756 106.9622 -212394.7292 17856.8747 0.0000 0.0000 34770.2770 -155331.5672 301.0090 -190101.8442 -155233.0457 299.4490 -240.5880 -208.0559 563807.4037 8.5323 8.4552 LDB: ============= START OF LOAD BALANCING ============== 18909.5 LDB: ============== END OF LOAD BALANCING =============== 18909.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18909.5 LDB: ============= START OF LOAD BALANCING ============== 18909.8 LDB: Largest compute 5797 load 0.027030 is 22.4% of average load 0.120456 LDB: Average compute 0.001356 is 1.1% of average load 0.120456 LDB: TIME 18909.8 LOAD: AVG 0.120456 MAX 0.172405 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.285 MB LDB: TIME 18909.8 LOAD: AVG 0.120456 MAX 0.172405 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: TIME 18909.8 LOAD: AVG 0.120456 MAX 0.172405 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18909.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18909.8 PRESSURE: 7189000 -93.6248 62.1577 -28.9749 62.1571 332.095 134.427 -28.9749 134.427 84.3288 GPRESSURE: 7189000 -90.3028 -6.97041 -16.4677 10.2613 381.108 71.3135 30.2018 138.67 143.428 PRESSAVG: 7189000 24.3007 -29.4535 18.568 -29.4535 -11.0585 11.0019 18.5679 11.0019 -17.211 GPRESSAVG: 7189000 24.7131 -29.7292 18.4516 -29.6399 -11.1595 11.2064 18.2851 10.85 -17.2496 TIMING: 7189000 CPU: 18908, 0.00261022/step Wall: 18908, 0.00261023/step, 2.03815 hours remaining, 211.253906 MB of memory in use. ENERGY: 7189000 625.4943 1878.1175 1822.1390 98.5780 -213209.4920 18615.5373 0.0000 0.0000 34621.4932 -155548.1327 299.7209 -190169.6259 -155455.8203 299.3788 107.5996 144.7446 563988.3890 -1.3229 -1.2320 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7190000 WRITING COORDINATES TO RESTART FILE AT STEP 7190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7190000 -164.444 -38.7283 166.776 -38.7292 -29.2928 -13.1014 166.776 -13.0998 -31.8433 GPRESSURE: 7190000 -127.967 -61.4581 283.43 -99.0675 22.1244 62.5612 158.812 -36.2263 -19.8025 PRESSAVG: 7190000 -7.62985 -10.5269 -16.1711 -10.5269 16.3341 -29.1766 -16.1711 -29.1766 -18.3134 GPRESSAVG: 7190000 -8.02 -10.2388 -16.1576 -10.6519 16.4459 -29.1553 -16.1626 -28.9122 -18.2175 TIMING: 7190000 CPU: 18910.6, 0.00261425/step Wall: 18910.6, 0.00261425/step, 2.04057 hours remaining, 211.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7190000 636.1507 1903.9200 1824.3462 109.7112 -212603.6406 17972.1065 0.0000 0.0000 34575.3069 -155582.0991 299.3211 -190157.4060 -155489.1057 299.5420 -75.1932 -41.8818 562527.5689 -3.2030 -3.2639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7190000 PRESSURE: 7191000 -14.7266 -105.172 -12.6068 -105.173 -39.4758 130.219 -12.6068 130.22 93.8211 GPRESSURE: 7191000 68.1824 -106.614 -108.655 -162.253 -54.6813 131.305 63.3326 177.061 115.24 PRESSAVG: 7191000 -16.4288 -0.943522 -36.5755 -0.943538 29.7346 13.8571 -36.5754 13.857 3.32125 GPRESSAVG: 7191000 -16.1822 -0.783238 -35.7103 -1.07435 29.543 13.6045 -37.1378 14.0492 3.25216 TIMING: 7191000 CPU: 18913.2, 0.00261143/step Wall: 18913.2, 0.00261143/step, 2.03764 hours remaining, 211.253906 MB of memory in use. ENERGY: 7191000 599.0251 1949.8355 1841.1339 112.5635 -212738.8333 17994.4898 0.0000 0.0000 34478.6673 -155763.1183 298.4845 -190241.7855 -155665.6364 299.5524 13.2062 42.9137 563101.6025 5.5423 5.5376 PRESSURE: 7192000 -126.676 19.5631 -55.312 19.5639 102.018 66.2243 -55.3122 66.2237 -112.81 GPRESSURE: 7192000 -61.5341 111.723 -80.3707 5.64383 145.132 49.4459 -38.723 117.299 -119.548 PRESSAVG: 7192000 -8.18384 30.8486 -12.1045 30.8487 41.6055 17.2934 -12.1046 17.2934 -40.5695 GPRESSAVG: 7192000 -8.21 30.1255 -12.7214 31.6033 41.3343 17.3138 -11.8854 16.9724 -40.5205 TIMING: 7192000 CPU: 18915.8, 0.00260753/step Wall: 18915.8, 0.00260753/step, 2.03387 hours remaining, 211.253906 MB of memory in use. ENERGY: 7192000 632.9868 1835.1247 1820.6465 107.7264 -213226.9151 18175.2589 0.0000 0.0000 34595.7031 -156059.4687 299.4977 -190655.1718 -155959.7408 299.3492 -45.8227 -11.9833 561617.8107 -2.3826 -2.4654 LDB: ============= START OF LOAD BALANCING ============== 18920 LDB: ============== END OF LOAD BALANCING =============== 18920 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18920 LDB: ============= START OF LOAD BALANCING ============== 18920.2 LDB: Largest compute 5798 load 0.026849 is 22.3% of average load 0.120471 LDB: Average compute 0.001358 is 1.1% of average load 0.120471 LDB: TIME 18920.2 LOAD: AVG 0.120471 MAX 0.16916 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.66 MB LDB: TIME 18920.2 LOAD: AVG 0.120471 MAX 0.16916 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.863 MB LDB: TIME 18920.2 LOAD: AVG 0.120471 MAX 0.16916 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18920.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18920.2 PRESSURE: 7193000 -194.716 1.46981 148.862 1.47018 174.17 5.52927 148.863 5.52868 26.2233 GPRESSURE: 7193000 -176.285 -20.8438 118.609 -91.282 191.559 101.897 195.319 -77.0449 87.6109 PRESSAVG: 7193000 -23.7226 -6.08395 -4.6686 -6.08397 85.1411 -2.31943 -4.6686 -2.3194 -49.3994 GPRESSAVG: 7193000 -23.9644 -6.08254 -4.46928 -6.25464 85.3595 -2.09877 -4.72325 -2.24731 -49.2923 TIMING: 7193000 CPU: 18918.4, 0.00261185/step Wall: 18918.4, 0.00261185/step, 2.03652 hours remaining, 212.359375 MB of memory in use. ENERGY: 7193000 662.2258 1967.0571 1833.4561 115.9523 -213383.3869 18278.3346 0.0000 0.0000 34410.8931 -156115.4679 297.8977 -190526.3609 -156024.8627 297.9092 1.8924 34.2950 560969.5191 4.0064 4.0342 PRESSURE: 7194000 290.305 55.2643 -3.30709 55.2645 -17.9219 -26.967 -3.30758 -26.9649 -82.6972 GPRESSURE: 7194000 303.694 83.1756 45.8444 34.6584 45.0044 -37.0591 86.4179 -101.212 -62.2314 PRESSAVG: 7194000 29.1072 1.01759 7.41107 1.0176 11.5486 5.73909 7.41108 5.73911 -18.1706 GPRESSAVG: 7194000 29.5548 1.35651 7.28269 0.881608 11.3577 5.37202 7.58418 5.63299 -18.6502 TIMING: 7194000 CPU: 18921, 0.00260418/step Wall: 18921, 0.00260418/step, 2.02981 hours remaining, 212.558594 MB of memory in use. ENERGY: 7194000 646.7876 1889.3769 1859.5977 115.5968 -213054.3470 18287.6489 0.0000 0.0000 34439.3551 -155815.9839 298.1441 -190255.3390 -155717.5823 298.4978 63.2286 95.4888 560216.6149 7.4951 7.4208 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7195000 WRITING COORDINATES TO RESTART FILE AT STEP 7195000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7195000 -114.096 -9.22338 10.3505 -9.22305 -445.517 -117.112 10.35 -117.11 -81.4754 GPRESSURE: 7195000 -59.8663 -4.99443 -30.8166 -5.26275 -401.246 -134.953 11.3873 -66.3434 -88.8279 PRESSAVG: 7195000 -4.09452 -2.67068 -20.6371 -2.67069 -9.41217 17.0144 -20.6371 17.0143 22.095 GPRESSAVG: 7195000 -3.76168 -2.82733 -20.7715 -2.66377 -9.40062 17.7555 -20.6006 16.9555 21.9843 TIMING: 7195000 CPU: 18923.9, 0.00290157/step Wall: 18923.9, 0.00290157/step, 2.2608 hours remaining, 212.683594 MB of memory in use. ENERGY: 7195000 647.0397 1888.2569 1828.1850 104.9530 -212893.6749 18004.7982 0.0000 0.0000 34250.1155 -156170.3267 296.5059 -190420.4422 -156080.4091 298.4107 -213.6962 -183.3135 563224.5648 2.8628 2.9407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7195000 WRITING VELOCITIES TO RESTART FILE AT STEP 7195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7196000 92.5993 -34.4173 -100.047 -34.4186 54.4649 -108.68 -100.047 -108.679 -90.4293 GPRESSURE: 7196000 101.743 -52.3875 -100.037 -66.7957 34.2622 -150.376 -89.4846 -123.438 11.1952 PRESSAVG: 7196000 -18.2752 2.87097 17.9463 2.87093 3.09217 -11.3535 17.9463 -11.3535 23.1173 GPRESSAVG: 7196000 -18.6641 2.83094 18.0514 2.35607 3.15246 -11.9369 17.8872 -10.9093 23.3031 TIMING: 7196000 CPU: 18926.6, 0.0026725/step Wall: 18926.6, 0.0026725/step, 2.08158 hours remaining, 212.683594 MB of memory in use. ENERGY: 7196000 600.9374 1880.1737 1835.1344 103.6891 -212595.8982 18078.7953 0.0000 0.0000 34541.6501 -155555.5182 299.0297 -190097.1683 -155454.2932 298.8016 18.8783 49.0669 562605.7186 2.6447 2.5972 LDB: ============= START OF LOAD BALANCING ============== 18930.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18930.8 LDB: =============== DONE WITH MIGRATION ================ 18930.8 LDB: ============= START OF LOAD BALANCING ============== 18931 LDB: Largest compute 5797 load 0.026265 is 21.8% of average load 0.120395 LDB: Average compute 0.001359 is 1.1% of average load 0.120395 LDB: TIME 18931 LOAD: AVG 0.120395 MAX 0.169256 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211 MB LDB: TIME 18931 LOAD: AVG 0.120395 MAX 0.169256 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: TIME 18931 LOAD: AVG 0.120395 MAX 0.169256 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18931 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18931 PRESSURE: 7197000 227.772 116.849 -260.333 116.849 -217.218 115.329 -260.333 115.328 117.204 GPRESSURE: 7197000 225.519 158.503 -242.898 157.12 -147.651 -8.81487 -284.98 121.864 149.764 PRESSAVG: 7197000 -33.0065 23.493 -16.6468 23.493 12.9344 34.4023 -16.6469 34.4023 7.05383 GPRESSAVG: 7197000 -33.1006 23.6237 -16.6225 23.5295 13.1831 34.329 -16.6307 34.4167 7.16857 TIMING: 7197000 CPU: 18929.2, 0.00261509/step Wall: 18929.2, 0.00261509/step, 2.03614 hours remaining, 212.804688 MB of memory in use. ENERGY: 7197000 625.5170 1832.5825 1883.5984 104.6090 -213143.1111 18384.5444 0.0000 0.0000 34812.7681 -155499.4916 301.3768 -190312.2597 -155415.3498 299.7816 42.5861 75.8772 562280.4548 -4.3394 -4.2496 PRESSURE: 7198000 3.90422 -123.193 -88.1921 -123.192 -178.119 59.4353 -88.1925 59.4364 -84.0472 GPRESSURE: 7198000 19.1862 -87.222 -106.042 -117.291 -108.871 109.499 -95.6116 85.8809 -70.3966 PRESSAVG: 7198000 -4.77781 -7.66192 2.72405 -7.66193 25.0056 0.638865 2.72401 0.638897 -26.9618 GPRESSAVG: 7198000 -4.68985 -7.91247 2.73424 -7.3787 24.8349 1.21251 3.11895 0.31269 -26.9555 TIMING: 7198000 CPU: 18931.8, 0.00260125/step Wall: 18931.8, 0.00260125/step, 2.02464 hours remaining, 212.804688 MB of memory in use. ENERGY: 7198000 628.3204 1887.7191 1852.8938 98.6284 -212420.8356 17878.8099 0.0000 0.0000 34672.0801 -155402.3838 300.1589 -190074.4639 -155301.4075 300.2736 -86.0872 -53.3603 562460.1815 -2.2447 -2.2702 PRESSURE: 7199000 -54.0373 -215.587 -155.424 -215.588 -230.036 56.6676 -155.423 56.6682 -96.3537 GPRESSURE: 7199000 -2.74491 -203.359 -155.725 -159.322 -227.68 69.7009 -197.809 32.399 -48.5402 PRESSAVG: 7199000 11.067 -14.57 -3.52705 -14.57 1.65839 -9.37384 -3.52707 -9.37384 -11.591 GPRESSAVG: 7199000 11.0975 -14.2596 -3.30218 -15.4359 1.59029 -9.26335 -3.7154 -9.34895 -11.5668 TIMING: 7199000 CPU: 18934.4, 0.00260525/step Wall: 18934.4, 0.00260525/step, 2.02703 hours remaining, 212.804688 MB of memory in use. ENERGY: 7199000 640.1217 1919.0433 1858.2602 109.3200 -212609.6737 17968.1648 0.0000 0.0000 34658.0668 -155456.6969 300.0375 -190114.7637 -155357.9881 299.9358 -126.8092 -92.9884 562037.3268 0.3781 0.3737 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7200000 WRITING COORDINATES TO RESTART FILE AT STEP 7200000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7200000 -88.7437 -99.4493 -81.4141 -99.4499 103.408 -35.4859 -81.4123 -35.4864 145.834 GPRESSURE: 7200000 -101.598 -140.77 -64.8815 -76.4294 190.765 19.8687 -42.1238 -79.3733 166.604 PRESSAVG: 7200000 10.5167 19.3987 -28.5446 19.3987 -20.1311 -10.0368 -28.5446 -10.0368 1.93837 GPRESSAVG: 7200000 10.7138 18.9166 -28.8121 20 -20.2431 -10.1383 -28.625 -9.9385 2.01267 TIMING: 7200000 CPU: 18937.1, 0.0026171/step Wall: 18937.1, 0.0026171/step, 2.03553 hours remaining, 212.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7200000 618.2776 1844.0888 1838.2171 117.3986 -212658.8491 18046.6897 0.0000 0.0000 34948.6802 -155245.4972 302.5534 -190194.1773 -155139.6889 299.9452 53.4995 85.2570 562361.4016 -2.5587 -2.5055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200000 WRITING VELOCITIES TO RESTART FILE AT STEP 7200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18941.2 LDB: ============== END OF LOAD BALANCING =============== 18941.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18941.2 LDB: ============= START OF LOAD BALANCING ============== 18941.5 LDB: Largest compute 5798 load 0.023627 is 19.6% of average load 0.120484 LDB: Average compute 0.001346 is 1.1% of average load 0.120484 LDB: TIME 18941.5 LOAD: AVG 0.120484 MAX 0.171724 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 18941.5 LOAD: AVG 0.120484 MAX 0.171724 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 18941.5 LOAD: AVG 0.120484 MAX 0.171724 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 18941.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18941.5 PRESSURE: 7201000 -345.218 -109.191 53.0603 -109.191 103.193 -28.9965 53.0603 -28.9965 -174.739 GPRESSURE: 7201000 -342.363 -69.003 10.6433 -131.029 124.913 -64.6795 42.5334 21.128 -96.106 PRESSAVG: 7201000 15.5028 4.8159 -3.95358 4.81589 -15.6488 -12.1432 -3.95358 -12.1432 1.87211 GPRESSAVG: 7201000 15.3831 5.31846 -4.07017 4.30554 -15.4632 -12.095 -4.06685 -12.1481 2.01124 TIMING: 7201000 CPU: 18939.7, 0.00262611/step Wall: 18939.7, 0.00262611/step, 2.0418 hours remaining, 211.527344 MB of memory in use. ENERGY: 7201000 669.4679 1870.9804 1867.7997 118.4946 -212341.6782 17879.6905 0.0000 0.0000 34658.3822 -155276.8629 300.0403 -189935.2451 -155179.0445 300.3545 -138.9210 -104.5186 562601.7328 0.5754 0.6437 PRESSURE: 7202000 30.8736 -0.650112 88.9242 -0.649697 -260.293 -95.5005 88.9249 -95.4989 -39.964 GPRESSURE: 7202000 126.835 18.5665 93.5191 -9.35959 -299.642 -84.5342 132.413 -37.9985 -4.55143 PRESSAVG: 7202000 13.1885 14.5214 3.63566 14.5214 -6.43503 -14.962 3.63569 -14.962 -1.77874 GPRESSAVG: 7202000 13.3105 14.1926 3.82405 14.8971 -6.87918 -15.201 3.72253 -14.6981 -1.6854 TIMING: 7202000 CPU: 18942.3, 0.00260943/step Wall: 18942.3, 0.00260943/step, 2.02811 hours remaining, 211.988281 MB of memory in use. ENERGY: 7202000 635.1052 1860.7292 1846.3216 104.3823 -212773.7579 18048.3816 0.0000 0.0000 34381.7426 -155897.0954 297.6454 -190278.8380 -155806.7273 299.2550 -89.7945 -59.1197 561499.7362 1.6582 1.5820 PRESSURE: 7203000 205.487 -51.09 -51.5148 -51.09 363.13 20.1743 -51.5146 20.1745 212.57 GPRESSURE: 7203000 297.913 20.3881 -79.9519 -121.871 336.31 -8.80444 -8.70933 52.0837 238.809 PRESSAVG: 7203000 -0.611484 -15.0909 14.5877 -15.0909 12.3855 -0.456927 14.5877 -0.456916 8.11036 GPRESSAVG: 7203000 -0.877792 -14.6911 14.761 -15.3354 12.7601 -0.242819 14.6773 -0.303604 7.98344 TIMING: 7203000 CPU: 18944.9, 0.00260449/step Wall: 18944.9, 0.00260449/step, 2.02354 hours remaining, 211.988281 MB of memory in use. ENERGY: 7203000 590.5020 1859.1750 1850.2983 102.1532 -213199.3342 18613.7112 0.0000 0.0000 34437.3977 -155746.0969 298.1272 -190183.4946 -155653.2157 298.5422 260.3958 291.0106 561682.1960 6.6281 6.6219 PRESSURE: 7204000 -181.673 83.737 66.3808 83.7372 -77.1582 1.10224 66.3817 1.10208 -11.6626 GPRESSURE: 7204000 -191.759 -10.8263 123.952 90.4564 27.6899 88.4036 77.4598 -14.6762 -7.80152 PRESSAVG: 7204000 36.7305 12.7961 -6.45081 12.7961 -30.0686 9.25932 -6.45079 9.25933 -6.58136 GPRESSAVG: 7204000 36.9547 11.9088 -6.37843 13.4642 -30.251 9.60772 -5.83261 9.19957 -6.22866 TIMING: 7204000 CPU: 18947.5, 0.00259789/step Wall: 18947.5, 0.00259789/step, 2.0177 hours remaining, 211.988281 MB of memory in use. ENERGY: 7204000 641.3684 1848.4452 1827.4676 117.3660 -213036.1536 18217.1141 0.0000 0.0000 34504.9422 -155879.4500 298.7119 -190384.3922 -155793.2280 298.8172 -90.1647 -57.2903 561933.7060 0.0268 0.1584 LDB: ============= START OF LOAD BALANCING ============== 18951.6 LDB: ============== END OF LOAD BALANCING =============== 18951.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18951.6 LDB: ============= START OF LOAD BALANCING ============== 18951.9 LDB: Largest compute 5797 load 0.025163 is 20.9% of average load 0.120348 LDB: Average compute 0.001354 is 1.1% of average load 0.120348 LDB: TIME 18951.9 LOAD: AVG 0.120348 MAX 0.170681 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 18951.9 LOAD: AVG 0.120348 MAX 0.170681 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 18951.9 LOAD: AVG 0.120348 MAX 0.170681 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18951.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18951.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7205000 WRITING COORDINATES TO RESTART FILE AT STEP 7205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7205000 -261.727 50.0722 63.9602 50.0725 -228.605 -109.641 63.9605 -109.639 7.63066 GPRESSURE: 7205000 -231.272 73.2536 52.0715 63.8912 -187.16 -135.653 77.3304 -63.2567 26.4115 PRESSAVG: 7205000 5.10256 -18.1391 -9.41958 -18.1391 -4.06843 -48.8265 -9.41964 -48.8265 15.7137 GPRESSAVG: 7205000 5.0588 -17.7107 -9.56182 -18.3354 -3.92721 -49.4398 -9.95491 -48.7598 15.6616 TIMING: 7205000 CPU: 18950.1, 0.00262705/step Wall: 18950.1, 0.00262705/step, 2.03961 hours remaining, 211.472656 MB of memory in use. ENERGY: 7205000 653.2149 1876.5983 1872.6620 103.3980 -212679.4615 18052.9881 0.0000 0.0000 34523.1965 -155597.4037 298.8700 -190120.6002 -155506.2688 299.0880 -160.9003 -130.6735 564177.0312 5.5826 5.5977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7205000 PRESSURE: 7206000 -167.911 43.919 -59.4964 43.9189 262.37 103.208 -59.4948 103.207 -63.3294 GPRESSURE: 7206000 -110.683 -1.65386 -48.27 33.0403 256.292 163.309 -58.7046 34.9188 -4.82703 PRESSAVG: 7206000 -23.6254 20.3526 -8.78626 20.3526 18.2946 -11.7701 -8.78628 -11.7701 -8.37055 GPRESSAVG: 7206000 -23.3182 20.3957 -8.63386 20.1238 17.9391 -11.4849 -8.65456 -11.9518 -8.4621 TIMING: 7206000 CPU: 18952.7, 0.0026032/step Wall: 18952.7, 0.0026032/step, 2.02037 hours remaining, 211.472656 MB of memory in use. ENERGY: 7206000 610.0804 1902.5598 1834.4547 103.8884 -212707.2984 18200.3475 0.0000 0.0000 34596.0509 -155459.9168 299.5007 -190055.9676 -155364.8793 299.5641 10.3766 46.9272 562477.9216 -4.5671 -4.6137 PRESSURE: 7207000 -217.439 -128.997 -149.043 -128.998 -146.067 -197.363 -149.044 -197.362 -43.925 GPRESSURE: 7207000 -243.264 -205.575 -96.241 -99.7695 -122.855 -235.008 -120.696 -106.421 56.4405 PRESSAVG: 7207000 -24.388 -1.69046 14.9962 -1.69045 15.3089 -8.80761 14.9962 -8.80767 25.4601 GPRESSAVG: 7207000 -24.7778 -1.36023 15.3969 -1.44047 15.4519 -8.80783 15.1938 -8.75982 25.5475 TIMING: 7207000 CPU: 18955.3, 0.00260321/step Wall: 18955.3, 0.00260321/step, 2.01966 hours remaining, 211.472656 MB of memory in use. ENERGY: 7207000 633.1619 1861.4400 1818.6390 112.2212 -212737.5945 18005.3938 0.0000 0.0000 34389.3454 -155917.3931 297.7112 -190306.7385 -155823.7990 298.4909 -135.8105 -103.2263 561744.2068 5.4603 5.4072 PRESSURE: 7208000 63.385 72.0877 -199.866 72.0885 -155.825 12.1934 -199.867 12.1937 -77.0524 GPRESSURE: 7208000 112.849 96.8343 -263.467 65.1159 -138.557 -32.661 -153.891 -31.6192 -49.7069 PRESSAVG: 7208000 -2.18758 12.7361 3.64279 12.7361 0.437022 12.6989 3.64275 12.699 7.69631 GPRESSAVG: 7208000 -1.85946 12.314 3.6237 13.0092 0.318436 12.6968 3.58618 12.39 7.43697 TIMING: 7208000 CPU: 18957.9, 0.00260558/step Wall: 18957.9, 0.00260558/step, 2.02077 hours remaining, 211.472656 MB of memory in use. ENERGY: 7208000 650.2183 1922.0509 1832.9733 113.9030 -212733.4314 17956.3507 0.0000 0.0000 34399.2093 -155858.7259 297.7966 -190257.9352 -155773.0218 298.3893 -56.4976 -25.1384 563065.1856 1.9819 1.9653 LDB: ============= START OF LOAD BALANCING ============== 18962.1 LDB: ============== END OF LOAD BALANCING =============== 18962.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18962.1 LDB: ============= START OF LOAD BALANCING ============== 18962.3 LDB: Largest compute 5797 load 0.024434 is 20.3% of average load 0.120433 LDB: Average compute 0.001349 is 1.1% of average load 0.120433 LDB: TIME 18962.3 LOAD: AVG 0.120433 MAX 0.171199 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 18962.3 LOAD: AVG 0.120433 MAX 0.171199 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.152 MB LDB: TIME 18962.3 LOAD: AVG 0.120433 MAX 0.171199 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18962.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18962.3 PRESSURE: 7209000 146.78 129.103 96.496 129.101 -108.56 -149.124 96.495 -149.124 126.714 GPRESSURE: 7209000 216.726 202.367 113.617 149.431 -92.2595 -76.3908 18.3388 -124.057 129.496 PRESSAVG: 7209000 -20.8392 -17.4289 -37.8807 -17.4289 17.0269 -7.34264 -37.8807 -7.34263 -3.50208 GPRESSAVG: 7209000 -20.9421 -17.4745 -38.0174 -17.4335 17.0255 -7.11377 -38.0899 -6.77485 -3.41668 TIMING: 7209000 CPU: 18960.6, 0.00262381/step Wall: 18960.6, 0.00262381/step, 2.03418 hours remaining, 211.015625 MB of memory in use. ENERGY: 7209000 637.4629 1873.9332 1820.6938 116.4141 -213037.1911 18195.5954 0.0000 0.0000 34586.7174 -155806.3743 299.4199 -190393.0917 -155707.0465 299.2577 54.9779 84.6543 561354.1929 -2.4381 -2.4444 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7210000 WRITING COORDINATES TO RESTART FILE AT STEP 7210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7210000 -39.1384 9.35643 102.817 9.35586 136.44 23.9866 102.817 23.9869 -283.964 GPRESSURE: 7210000 39.0125 -56.6798 71.5663 -21.9966 141.768 -8.21383 76.1913 0.384474 -281.731 PRESSAVG: 7210000 0.375335 -17.3688 6.26942 -17.3688 17.0264 -24.6131 6.26943 -24.6132 -22.3984 GPRESSAVG: 7210000 0.419841 -17.3427 6.0945 -17.562 16.7436 -24.4319 6.37713 -24.8502 -22.531 TIMING: 7210000 CPU: 18963.2, 0.00267573/step Wall: 18963.2, 0.00267573/step, 2.07369 hours remaining, 211.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7210000 638.2986 1875.5558 1847.8109 106.1999 -212881.9554 17969.4091 0.0000 0.0000 34607.7371 -155836.9439 299.6018 -190444.6810 -155741.7953 299.2852 -62.2208 -33.6499 561306.4076 -1.6655 -1.7892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7210000 WRITING VELOCITIES TO RESTART FILE AT STEP 7210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7211000 -44.1186 -65.7914 19.9672 -65.7912 -240.571 -104.346 19.9679 -104.347 -17.4654 GPRESSURE: 7211000 -4.35874 -51.9585 -15.2156 -91.0885 -174.364 -123.773 94.2889 -143.752 -18.0211 PRESSAVG: 7211000 4.93579 19.4718 22.7586 19.4718 -27.0482 7.25276 22.7586 7.25273 19.8234 GPRESSAVG: 7211000 4.80517 19.8583 23.5442 19.6844 -26.9792 6.99177 22.4542 7.36427 19.7767 TIMING: 7211000 CPU: 18965.9, 0.00262416/step Wall: 18965.9, 0.00262416/step, 2.033 hours remaining, 211.218750 MB of memory in use. ENERGY: 7211000 634.5427 1838.9477 1817.9937 118.1064 -212950.2124 18139.3180 0.0000 0.0000 34678.2713 -155723.0327 300.2125 -190401.3039 -155618.3907 299.1189 -100.7184 -65.5813 562709.4408 -0.7630 -0.7991 PRESSURE: 7212000 -245.263 127.443 26.4091 127.444 41.6569 29.6473 26.4097 29.6465 -176.453 GPRESSURE: 7212000 -171.026 68.7149 2.04954 164.067 62.3341 27.4794 -45.8421 114.341 -165.959 PRESSAVG: 7212000 7.326 1.57315 27.0768 1.57316 27.9322 -19.7277 27.0768 -19.7277 1.40461 GPRESSAVG: 7212000 6.97713 1.13898 26.4499 1.58644 27.6414 -19.4828 27.3036 -19.8116 1.63782 TIMING: 7212000 CPU: 18968.5, 0.00260218/step Wall: 18968.5, 0.00260218/step, 2.01525 hours remaining, 211.218750 MB of memory in use. ENERGY: 7212000 623.8753 1878.4204 1825.3952 113.2343 -212966.2037 17922.0787 0.0000 0.0000 34346.9855 -156256.2142 297.3445 -190603.1998 -156158.8025 298.3851 -126.6864 -91.5500 562157.7783 12.2209 12.0855 LDB: ============= START OF LOAD BALANCING ============== 18972.6 LDB: ============== END OF LOAD BALANCING =============== 18972.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18972.6 LDB: ============= START OF LOAD BALANCING ============== 18972.9 LDB: Largest compute 5797 load 0.025148 is 20.9% of average load 0.120398 LDB: Average compute 0.001352 is 1.1% of average load 0.120398 LDB: TIME 18972.9 LOAD: AVG 0.120398 MAX 0.170801 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 18972.9 LOAD: AVG 0.120398 MAX 0.170801 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 18972.9 LOAD: AVG 0.120398 MAX 0.170801 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 18972.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18972.9 PRESSURE: 7213000 102.695 -56.8434 -30.8125 -56.8428 66.7278 -43.0618 -30.8123 -43.0624 -241.85 GPRESSURE: 7213000 131.34 -46.9377 -77.1202 -111.959 106.606 -64.992 -73.7159 -108.174 -215.138 PRESSAVG: 7213000 -24.9254 -14.4944 40.6216 -14.4944 17.3263 9.52542 40.6216 9.52545 1.15432 GPRESSAVG: 7213000 -24.7743 -14.3815 40.6585 -14.4605 17.4035 8.84333 40.3555 9.57675 1.00847 TIMING: 7213000 CPU: 18971.1, 0.00262265/step Wall: 18971.1, 0.00262265/step, 2.03037 hours remaining, 211.015625 MB of memory in use. ENERGY: 7213000 619.2699 1922.6010 1853.0086 111.0734 -212920.3555 18024.6210 0.0000 0.0000 34518.0345 -155871.7470 298.8253 -190389.7815 -155776.2844 298.1746 -24.1424 7.6028 561816.0322 -2.1483 -2.1208 PRESSURE: 7214000 52.4842 59.1173 -78.8593 59.1185 -57.2622 -34.4159 -78.8594 -34.417 128.244 GPRESSURE: 7214000 24.0185 -30.7465 -99.5828 111.531 34.1309 -45.412 -31.3725 -10.3333 164.555 PRESSAVG: 7214000 -17.9037 11.0948 4.06952 11.0948 -5.63016 17.1723 4.0695 17.1723 22.8703 GPRESSAVG: 7214000 -18.111 10.8553 3.77647 11.1403 -5.71867 17.5994 4.7206 17.1985 22.9474 TIMING: 7214000 CPU: 18973.7, 0.00260197/step Wall: 18973.7, 0.00260197/step, 2.01363 hours remaining, 211.015625 MB of memory in use. ENERGY: 7214000 628.7003 1983.2620 1836.8684 103.4464 -212797.5726 18246.9680 0.0000 0.0000 34582.3645 -155415.9629 299.3822 -189998.3274 -155322.6727 300.1564 41.1552 74.2348 562825.1727 -0.2212 -0.2941 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7215000 WRITING COORDINATES TO RESTART FILE AT STEP 7215000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7215000 -34.1331 -28.6668 -101.634 -28.667 117.288 76.1872 -101.634 76.187 -262.694 GPRESSURE: 7215000 -11.9381 41.0636 -172.479 -60.0202 133.503 114.696 -41.9555 60.3839 -197.821 PRESSAVG: 7215000 -2.59223 3.75637 2.00653 3.75638 3.10533 -29.4272 2.00652 -29.4272 8.14309 GPRESSAVG: 7215000 -2.57455 3.91199 2.65357 3.76395 3.1626 -29.5315 1.64424 -29.722 7.92327 TIMING: 7215000 CPU: 18976.3, 0.00262124/step Wall: 18976.3, 0.00262124/step, 2.02782 hours remaining, 211.015625 MB of memory in use. ENERGY: 7215000 628.0109 1863.9558 1842.1704 107.6916 -212609.4683 18183.3728 0.0000 0.0000 34414.1031 -155570.1638 297.9255 -189984.2669 -155479.9289 299.9405 -59.8465 -25.4190 563347.4340 2.8854 2.8371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7215000 WRITING VELOCITIES TO RESTART FILE AT STEP 7215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7216000 144.966 55.6371 40.315 55.6366 -371.472 30.6417 40.3147 30.6419 -113.891 GPRESSURE: 7216000 161.571 0.712075 -12.5239 104.775 -321.425 13.1257 39.4507 47.5899 -77.235 PRESSAVG: 7216000 -6.52463 11.0302 -25.132 11.0302 0.563653 34.5868 -25.132 34.5868 14.9045 GPRESSAVG: 7216000 -6.32677 10.4346 -24.8814 11.5456 0.263518 34.3996 -25.0506 34.8257 14.9378 TIMING: 7216000 CPU: 18978.9, 0.00260735/step Wall: 18978.9, 0.00260735/step, 2.01635 hours remaining, 211.015625 MB of memory in use. ENERGY: 7216000 659.5940 1904.8255 1856.8736 99.1530 -212388.9201 17924.2973 0.0000 0.0000 34782.0455 -155162.1313 301.1108 -189944.1767 -155064.0971 299.9394 -113.4659 -79.0295 563820.1032 2.9812 2.9582 LDB: ============= START OF LOAD BALANCING ============== 18983.1 LDB: ============== END OF LOAD BALANCING =============== 18983.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18983.1 LDB: ============= START OF LOAD BALANCING ============== 18983.3 LDB: Largest compute 5797 load 0.025300 is 21.0% of average load 0.120471 LDB: Average compute 0.001350 is 1.1% of average load 0.120471 LDB: TIME 18983.3 LOAD: AVG 0.120471 MAX 0.173433 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 18983.3 LOAD: AVG 0.120471 MAX 0.173433 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.758 MB LDB: TIME 18983.3 LOAD: AVG 0.120471 MAX 0.173433 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.758 MB LDB: ============== END OF LOAD BALANCING =============== 18983.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18983.3 PRESSURE: 7217000 -103.589 64.7411 72.0353 64.7419 -120.271 -195.406 72.0356 -195.404 5.4229 GPRESSURE: 7217000 -109.009 71.1848 66.7717 60.2813 -36.3528 -278.215 22.0106 -179.708 17.7649 PRESSAVG: 7217000 29.0652 45.2184 -16.3535 45.2184 -14.6073 6.74068 -16.3535 6.74069 -16.2094 GPRESSAVG: 7217000 28.7788 45.0201 -16.7505 44.8893 -14.182 6.67083 -16.371 6.89781 -16.2367 TIMING: 7217000 CPU: 18981.5, 0.00261615/step Wall: 18981.5, 0.00261615/step, 2.02243 hours remaining, 211.332031 MB of memory in use. ENERGY: 7217000 653.7855 1908.3189 1816.2726 101.0614 -212857.8626 18031.7962 0.0000 0.0000 34726.2068 -155620.4212 300.6274 -190346.6280 -155525.5403 300.3074 -72.8125 -42.5324 562862.8856 -0.5838 -0.5466 PRESSURE: 7218000 -46.0846 -27.785 121.743 -27.7863 -175.075 -45.3729 121.744 -45.3729 200.001 GPRESSURE: 7218000 -36.8745 -51.2634 51.3747 -34.7174 -167.188 -43.7317 144.959 -51.6242 279.299 PRESSAVG: 7218000 14.4278 11.8293 8.39588 11.8293 -11.5501 24.2908 8.39587 24.2908 6.39174 GPRESSAVG: 7218000 14.4183 12.1624 8.47644 11.6083 -11.5526 24.622 8.42304 23.9953 6.56635 TIMING: 7218000 CPU: 18984.1, 0.00260646/step Wall: 18984.1, 0.00260646/step, 2.01421 hours remaining, 211.531250 MB of memory in use. ENERGY: 7218000 622.9867 1885.9708 1837.1077 109.3854 -212729.6884 18055.5232 0.0000 0.0000 34733.3268 -155485.3878 300.6891 -190218.7146 -155394.3151 299.7963 -7.0529 25.0790 563399.2741 3.0898 3.1440 PRESSURE: 7219000 101.768 45.8331 48.8374 45.8348 -90.5322 -105.461 48.8374 -105.462 49.9152 GPRESSURE: 7219000 103.101 8.63314 114.814 0.610927 -12.5647 -63.3441 -0.440702 -17.0491 70.37 PRESSAVG: 7219000 6.72045 23.6002 -17.6059 23.6002 -27.0348 1.52823 -17.6058 1.52822 13.6985 GPRESSAVG: 7219000 6.74969 23.7003 -17.2826 23.9085 -27.0889 1.67284 -17.7262 1.68733 13.7701 TIMING: 7219000 CPU: 18986.7, 0.00260471/step Wall: 18986.7, 0.00260471/step, 2.01214 hours remaining, 211.531250 MB of memory in use. ENERGY: 7219000 651.0896 1837.6160 1836.5847 98.8035 -213008.6241 18375.3270 0.0000 0.0000 34717.2879 -155491.9154 300.5502 -190209.2033 -155389.9217 299.8892 20.3838 53.6353 562816.2642 -2.2053 -2.1897 PRESSURE: 7220000 -5.56996 170.425 78.6463 170.427 -82.0709 63.1023 78.6459 63.1031 -89.0009 GPRESSURE: 7220000 10.108 114.776 90.0427 242.846 -54.22 37.0348 99.5651 188.529 -33.8799 PRESSAVG: 7220000 7.62948 1.28296 3.02161 1.28294 -5.62665 8.37994 3.0216 8.37992 -2.61402 GPRESSAVG: 7220000 7.94643 1.51706 3.0672 1.02184 -5.76266 8.56233 3.41584 8.20699 -2.63899 TIMING: 7220000 CPU: 18989.3, 0.00259274/step Wall: 18989.3, 0.00259274/step, 2.00217 hours remaining, 211.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7220000 641.5188 1917.2384 1832.6573 110.7443 -212678.6456 18024.1535 0.0000 0.0000 34740.2798 -155412.0536 300.7493 -190152.3334 -155319.8269 300.1123 -58.8806 -25.9973 562812.3131 -0.2037 -0.1517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7220000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7220000 WRITING COORDINATES TO RESTART FILE AT STEP 7220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18993.5 LDB: ============== END OF LOAD BALANCING =============== 18993.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18993.5 LDB: ============= START OF LOAD BALANCING ============== 18993.8 LDB: Largest compute 5797 load 0.026312 is 21.8% of average load 0.120485 LDB: Average compute 0.001358 is 1.1% of average load 0.120485 LDB: TIME 18993.8 LOAD: AVG 0.120485 MAX 0.172532 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 18993.8 LOAD: AVG 0.120485 MAX 0.172532 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: TIME 18993.8 LOAD: AVG 0.120485 MAX 0.172532 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18993.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18993.8 PRESSURE: 7221000 -276.684 68.1958 9.31352 68.1962 -411.504 61.3698 9.31227 61.3694 -4.74912 GPRESSURE: 7221000 -201.378 122.271 71.9362 94.8916 -430.208 46.2926 18.0435 118.866 31.85 PRESSAVG: 7221000 21.2629 9.12995 10.7297 9.12994 12.0946 -9.72262 10.7297 -9.72263 -9.53909 GPRESSAVG: 7221000 21.2501 8.62444 10.6646 9.30281 12.3564 -10.3282 10.8976 -9.30295 -9.73652 TIMING: 7221000 CPU: 18992, 0.00263229/step Wall: 18992, 0.00263229/step, 2.03198 hours remaining, 211.781250 MB of memory in use. ENERGY: 7221000 660.0464 1845.2416 1822.7838 101.1763 -212619.2982 17896.8318 0.0000 0.0000 34738.2887 -155554.9296 300.7320 -190293.2183 -155469.5840 299.5821 -230.9792 -199.9119 563326.9107 7.9395 7.9567 PRESSURE: 7222000 -16.1206 -11.1627 60.3219 -11.1628 -235.424 -102.993 60.3224 -102.993 -139.052 GPRESSURE: 7222000 24.9708 12.4099 47.0157 -13.9626 -239.861 -96.0755 107.485 -105.506 -76.2687 PRESSAVG: 7222000 20.3134 -7.21293 29.8159 -7.2129 7.02733 -13.6173 29.8159 -13.6173 -22.6395 GPRESSAVG: 7222000 19.8943 -6.55976 29.8527 -7.6352 7.20762 -13.4207 29.1029 -14.1654 -22.841 TIMING: 7222000 CPU: 18994.6, 0.00260729/step Wall: 18994.6, 0.00260729/step, 2.01196 hours remaining, 211.781250 MB of memory in use. ENERGY: 7222000 658.2903 1837.7000 1831.9020 108.6704 -212699.5886 17971.1340 0.0000 0.0000 34715.3230 -155576.5690 300.5332 -190291.8921 -155482.5723 299.4784 -130.1991 -97.0530 561468.7419 1.5671 1.4203 PRESSURE: 7223000 -21.8189 -63.6589 -21.8576 -63.6577 -19.81 -53.3522 -21.8572 -53.3533 86.4532 GPRESSURE: 7223000 42.4472 -156.68 -8.74734 -24.9863 44.9262 -15.8995 -7.47832 -22.3058 41.5935 PRESSAVG: 7223000 -4.16139 -1.33181 -12.755 -1.33181 5.04483 -7.48675 -12.755 -7.48673 2.49335 GPRESSAVG: 7223000 -3.95532 -1.30869 -12.6873 -1.78467 4.60725 -7.37925 -12.7494 -7.5562 2.66181 TIMING: 7223000 CPU: 18997.2, 0.00259473/step Wall: 18997.2, 0.00259473/step, 2.00155 hours remaining, 211.781250 MB of memory in use. ENERGY: 7223000 626.2184 1861.3709 1841.7341 94.6557 -212758.9617 18142.0842 0.0000 0.0000 34495.6886 -155697.2098 298.6318 -190192.8985 -155600.8140 299.6761 14.9414 42.9889 563329.3059 1.1256 1.1046 PRESSURE: 7224000 159.871 13.0715 -304.217 13.072 -106.507 -25.6132 -304.217 -25.6133 21.5875 GPRESSURE: 7224000 197.397 15.4582 -353.183 -12.7262 -61.8073 1.83211 -216.028 -101.789 23.1925 PRESSAVG: 7224000 10.6064 12.3186 30.4922 12.3186 -32.7374 -18.5581 30.4922 -18.5581 12.365 GPRESSAVG: 7224000 10.6046 12.206 30.7306 12.425 -32.5842 -18.4493 30.5722 -18.6782 12.3791 TIMING: 7224000 CPU: 18999.8, 0.00259252/step Wall: 18999.8, 0.00259252/step, 1.99912 hours remaining, 211.781250 MB of memory in use. ENERGY: 7224000 617.1935 1896.5924 1841.0454 124.7289 -213307.4952 18229.4492 0.0000 0.0000 34497.0963 -156101.3895 298.6440 -190598.4858 -156009.6056 298.4588 24.9840 52.9273 560996.7089 -3.2554 -3.2002 LDB: ============= START OF LOAD BALANCING ============== 19003.9 LDB: ============== END OF LOAD BALANCING =============== 19003.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19003.9 LDB: ============= START OF LOAD BALANCING ============== 19004.2 LDB: Largest compute 5797 load 0.025426 is 21.1% of average load 0.120424 LDB: Average compute 0.001351 is 1.1% of average load 0.120424 LDB: TIME 19004.2 LOAD: AVG 0.120424 MAX 0.1727 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 19004.2 LOAD: AVG 0.120424 MAX 0.1727 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 19004.2 LOAD: AVG 0.120424 MAX 0.1727 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 19004.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19004.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7225000 WRITING COORDINATES TO RESTART FILE AT STEP 7225000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7225000 -43.7219 69.9023 72.5126 69.902 31.9554 -3.66989 72.5135 -3.67054 38.605 GPRESSURE: 7225000 0.34377 7.06523 -15.3286 129.476 77.4962 10.5784 90.5373 -49.3531 34.6093 PRESSAVG: 7225000 -8.79963 -8.26409 -8.30655 -8.2641 3.05486 -33.7363 -8.30655 -33.7364 -5.95831 GPRESSAVG: 7225000 -9.01997 -8.49983 -8.7576 -7.67518 2.90699 -34.0007 -7.92157 -33.4316 -5.84773 TIMING: 7225000 CPU: 19002.6, 0.00288863/step Wall: 19002.6, 0.00288863/step, 2.22665 hours remaining, 213.000000 MB of memory in use. ENERGY: 7225000 637.0723 1900.3236 1847.0562 84.2523 -213098.4469 18075.8748 0.0000 0.0000 34402.3427 -156151.5251 297.8237 -190553.8677 -156056.7084 297.9792 8.9462 37.4831 561266.0657 -3.9010 -3.9869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7225000 WRITING VELOCITIES TO RESTART FILE AT STEP 7225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7226000 -197.84 -50.8327 16.594 -50.8333 -82.0321 77.9106 16.5937 77.9093 -194.645 GPRESSURE: 7226000 -163.257 -52.91 21.3223 -23.7972 -12.5043 37.1089 3.99709 129.896 -208.205 PRESSAVG: 7226000 18.433 -4.36596 -26.1865 -4.36599 25.5681 2.26218 -26.1865 2.26216 -39.4627 GPRESSAVG: 7226000 18.5619 -4.14773 -26.1408 -4.34718 25.3767 1.93897 -26.2835 2.53398 -39.4117 TIMING: 7226000 CPU: 19005.3, 0.00261448/step Wall: 19005.3, 0.00261448/step, 2.0146 hours remaining, 213.000000 MB of memory in use. ENERGY: 7226000 628.7671 1874.0402 1818.8624 108.8301 -212760.6859 18007.5066 0.0000 0.0000 34756.6662 -155566.0134 300.8911 -190322.6796 -155471.6643 299.4229 -158.1722 -127.9888 564563.8804 1.5128 1.5089 PRESSURE: 7227000 -207.882 110.2 13.8664 110.2 -332.12 -4.28682 13.8678 -4.28833 -353.511 GPRESSURE: 7227000 -184.145 106.204 19.7445 181.992 -331.229 -49.9543 -31.8529 -34.207 -266.506 PRESSAVG: 7227000 50.501 -14.2814 22.5775 -14.2814 -12.6098 0.752213 22.5775 0.752158 -19.7909 GPRESSAVG: 7227000 50.2895 -14.7464 22.397 -14.1158 -12.3987 1.06253 22.8646 0.778397 -19.8273 TIMING: 7227000 CPU: 19007.9, 0.00260569/step Wall: 19007.9, 0.00260569/step, 2.0071 hours remaining, 213.000000 MB of memory in use. ENERGY: 7227000 633.5325 1898.7724 1854.0629 106.2949 -212476.3735 17842.0671 0.0000 0.0000 34566.0925 -155575.5513 299.2413 -190141.6438 -155477.3425 299.9637 -297.8378 -260.6266 563458.0186 6.0334 6.0212 PRESSURE: 7228000 39.957 -93.9229 -118.014 -93.9238 -127.885 -4.16193 -118.014 -4.15997 -115.223 GPRESSURE: 7228000 34.7087 -100.622 -130.831 -121.253 -115.444 -65.9273 -195.327 63.3467 -19.2346 PRESSAVG: 7228000 9.28016 -3.17102 -14.2648 -3.17103 2.36429 -11.6743 -14.2648 -11.6743 -18.1541 GPRESSAVG: 7228000 9.54998 -2.86459 -13.8646 -3.67742 2.2818 -11.8637 -14.4278 -11.6719 -18.3187 TIMING: 7228000 CPU: 19010.5, 0.00259954/step Wall: 19010.5, 0.00259954/step, 2.00165 hours remaining, 213.000000 MB of memory in use. ENERGY: 7228000 659.9878 1824.4348 1842.6911 104.6169 -212799.5022 18116.3866 0.0000 0.0000 34390.2981 -155861.0868 297.7195 -190251.3849 -155762.5961 298.8201 -67.7173 -33.3232 563057.4219 -2.1699 -2.1623 LDB: ============= START OF LOAD BALANCING ============== 19014.6 LDB: ============== END OF LOAD BALANCING =============== 19014.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19014.6 LDB: ============= START OF LOAD BALANCING ============== 19014.9 LDB: Largest compute 5797 load 0.026549 is 22.1% of average load 0.120390 LDB: Average compute 0.001357 is 1.1% of average load 0.120390 LDB: TIME 19014.9 LOAD: AVG 0.12039 MAX 0.175133 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 19014.9 LOAD: AVG 0.12039 MAX 0.175133 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 19014.9 LOAD: AVG 0.12039 MAX 0.175133 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19014.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19014.9 PRESSURE: 7229000 243.853 -286.729 22.6909 -286.729 -97.7039 -87.4394 22.6897 -87.4387 0.668084 GPRESSURE: 7229000 269.897 -335.694 40.7744 -168.115 -58.2066 -33.6658 -65.9775 -169.948 33.9708 PRESSAVG: 7229000 -34.0597 -25.8648 -20.7681 -25.8647 9.48166 14.8094 -20.7681 14.8094 26.7915 GPRESSAVG: 7229000 -34.1992 -26.1603 -21.2019 -25.2673 9.8031 15.0794 -20.8893 14.318 26.6595 TIMING: 7229000 CPU: 19013.1, 0.00261359/step Wall: 19013.1, 0.00261359/step, 2.01174 hours remaining, 210.042969 MB of memory in use. ENERGY: 7229000 625.9698 1871.4080 1844.3240 105.1003 -212656.0715 18070.0637 0.0000 0.0000 34555.6440 -155583.5617 299.1509 -190139.2057 -155490.0443 298.7469 48.9391 81.8872 562462.6100 0.7378 0.7545 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7230000 WRITING COORDINATES TO RESTART FILE AT STEP 7230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7230000 102.73 205.956 -58.8866 205.956 -21.4984 91.108 -58.8854 91.1092 -105.958 GPRESSURE: 7230000 150.632 213.466 -101 166.856 3.16872 64.1 -105.455 4.34408 -77.2151 PRESSAVG: 7230000 16.3097 -17.2766 -16.4856 -17.2765 -5.43821 34.2151 -16.4856 34.2151 -14.824 GPRESSAVG: 7230000 16.1237 -17.1975 -16.6229 -17.4605 -5.80365 34.0891 -16.1318 34.5655 -14.5009 TIMING: 7230000 CPU: 19015.7, 0.00261694/step Wall: 19015.7, 0.00261694/step, 2.01359 hours remaining, 210.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7230000 619.9878 1936.1549 1866.7161 111.7637 -212975.5196 18165.5720 0.0000 0.0000 34579.5053 -155695.8198 299.3574 -190275.3251 -155601.4078 299.4684 -8.2418 25.5285 561255.4163 -1.3175 -1.3936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7230000 PRESSURE: 7231000 133.35 33.5586 -192.522 33.5586 67.9536 200.545 -192.522 200.546 -119.657 GPRESSURE: 7231000 136.762 15.2096 -199.047 51.1641 102.776 147.929 -204.199 306.472 -60.7294 PRESSAVG: 7231000 9.18931 26.2051 16.5121 26.205 20.932 50.9064 16.5121 50.9064 -49.0481 GPRESSAVG: 7231000 9.34668 26.7724 16.65 26.2841 21.0832 51.161 16.4169 50.4863 -49.0374 TIMING: 7231000 CPU: 19018.3, 0.002604/step Wall: 19018.3, 0.002604/step, 2.00291 hours remaining, 210.042969 MB of memory in use. ENERGY: 7231000 617.3907 1891.4510 1833.1376 108.2118 -213094.5335 18400.9817 0.0000 0.0000 34534.0043 -155709.3565 298.9635 -190243.3608 -155620.9300 299.1897 27.2155 59.6031 562750.0405 -6.3089 -6.2025 PRESSURE: 7232000 -226.785 18.692 -117.253 18.6921 -391.335 -145.681 -117.254 -145.681 -321.964 GPRESSURE: 7232000 -147.953 21.9742 -131.623 -9.76205 -429.416 -54.3064 -95.9551 -168.071 -268.311 PRESSAVG: 7232000 4.73551 15.6387 -18.4538 15.6387 -13.5849 35.8891 -18.4538 35.8891 -9.41793 GPRESSAVG: 7232000 4.79814 15.5195 -18.2577 15.6953 -13.924 35.4706 -18.52 36.1251 -9.44872 TIMING: 7232000 CPU: 19020.9, 0.00260155/step Wall: 19020.9, 0.00260155/step, 2.0003 hours remaining, 210.042969 MB of memory in use. ENERGY: 7232000 659.4847 1934.4304 1837.2579 106.6889 -212584.3627 17821.7383 0.0000 0.0000 34503.8506 -155720.9117 298.7025 -190224.7624 -155630.9464 298.9556 -313.3612 -281.8937 563559.8439 -6.0891 -6.1915 LDB: ============= START OF LOAD BALANCING ============== 19025 LDB: ============== END OF LOAD BALANCING =============== 19025 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19025 LDB: ============= START OF LOAD BALANCING ============== 19025.3 LDB: Largest compute 5798 load 0.025113 is 20.9% of average load 0.120402 LDB: Average compute 0.001355 is 1.1% of average load 0.120402 LDB: TIME 19025.3 LOAD: AVG 0.120402 MAX 0.174012 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.996 MB LDB: TIME 19025.3 LOAD: AVG 0.120402 MAX 0.174012 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: TIME 19025.3 LOAD: AVG 0.120402 MAX 0.174012 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: ============== END OF LOAD BALANCING =============== 19025.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19025.3 PRESSURE: 7233000 70.2652 -23.4026 -95.5704 -23.4022 -41.2625 11.8159 -95.5694 11.8139 -13.6427 GPRESSURE: 7233000 70.2701 -108.067 -110.728 43.4704 -13.2396 114.029 -146.648 -75.5074 56.0488 PRESSAVG: 7233000 35.5431 -24.1645 23.3108 -24.1645 -24.016 -13.9766 23.3108 -13.9766 6.89953 GPRESSAVG: 7233000 35.6863 -23.9709 22.8055 -24.1039 -23.8232 -13.9128 23.4302 -14.1609 6.98299 TIMING: 7233000 CPU: 19023.5, 0.00262066/step Wall: 19023.5, 0.00262066/step, 2.01427 hours remaining, 212.796875 MB of memory in use. ENERGY: 7233000 623.2192 1874.6913 1840.3115 109.5855 -212947.2784 18168.1144 0.0000 0.0000 34536.6006 -155794.7559 298.9860 -190331.3564 -155704.5026 298.8618 5.1200 37.6931 561525.4630 6.1422 6.2821 PRESSURE: 7234000 -307.981 -35.1755 35.4638 -35.1746 -123.007 97.4897 35.465 97.4896 29.3419 GPRESSURE: 7234000 -248.858 -35.7931 38.1993 -99.1846 -69.9648 97.3799 36.0193 29.6048 4.58411 PRESSAVG: 7234000 31.1984 -3.3579 1.08193 -3.35788 -21.237 -13.8159 1.08194 -13.8159 -13.2514 GPRESSAVG: 7234000 31.1912 -3.6762 1.34241 -3.57742 -21.3806 -14.0354 0.82403 -13.6244 -13.1176 TIMING: 7234000 CPU: 19026.1, 0.00260428/step Wall: 19026.1, 0.00260428/step, 2.00096 hours remaining, 212.796875 MB of memory in use. ENERGY: 7234000 620.1719 1922.7640 1837.5957 114.0867 -212879.1008 17993.1641 0.0000 0.0000 34729.6046 -155661.7138 300.6569 -190391.3185 -155566.3313 298.9924 -133.8819 -104.7462 564184.7916 -1.0967 -1.1023 PRESSURE: 7235000 116.088 -59.3327 33.0668 -59.3335 -68.5801 53.2742 33.0669 53.2745 -142.98 GPRESSURE: 7235000 192.214 -98.8879 32.02 -163.173 -68.6794 -50.3651 -44.0945 159.949 -103.168 PRESSAVG: 7235000 9.04621 6.0657 32.249 6.06566 6.59809 -10.3287 32.249 -10.3287 -12.8243 GPRESSAVG: 7235000 8.89742 6.24395 32.1083 6.08197 6.61372 -10.4472 32.5917 -10.4679 -12.6949 TIMING: 7235000 CPU: 19028.7, 0.00260043/step Wall: 19028.7, 0.00260043/step, 1.99727 hours remaining, 212.796875 MB of memory in use. ENERGY: 7235000 650.3299 1853.8099 1810.4893 112.9626 -212901.1217 18323.5280 0.0000 0.0000 34594.4526 -155555.5495 299.4868 -190150.0021 -155463.8481 299.0487 -31.8238 6.7889 563365.7967 0.9400 0.9387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7235000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7235000 WRITING COORDINATES TO RESTART FILE AT STEP 7235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7236000 -52.2581 202.495 27.3105 202.496 -72.9929 251.988 27.3107 251.988 116.883 GPRESSURE: 7236000 -35.9969 154.959 99.078 192.271 -35.2813 262.982 -7.55952 264.655 151.654 PRESSAVG: 7236000 -27.6745 -22.186 22.8008 -22.1861 45.506 -16.6728 22.8008 -16.6728 -21.5479 GPRESSAVG: 7236000 -27.6074 -22.2732 23.0666 -21.7361 45.3003 -16.1473 22.6772 -16.5543 -21.5052 TIMING: 7236000 CPU: 19032.1, 0.00341435/step Wall: 19032.1, 0.00341435/step, 2.62146 hours remaining, 212.921875 MB of memory in use. ENERGY: 7236000 603.7354 1892.4771 1845.3059 102.4148 -212681.2716 18010.9401 0.0000 0.0000 34501.1669 -155725.2314 298.6793 -190226.3983 -155634.4972 299.8018 -2.7893 26.7921 561336.8552 -1.2388 -1.2708 LDB: ============= START OF LOAD BALANCING ============== 19036.3 LDB: ============== END OF LOAD BALANCING =============== 19036.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19036.3 LDB: ============= START OF LOAD BALANCING ============== 19036.6 LDB: Largest compute 5798 load 0.024818 is 20.6% of average load 0.120512 LDB: Average compute 0.001353 is 1.1% of average load 0.120512 LDB: TIME 19036.6 LOAD: AVG 0.120512 MAX 0.173637 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 19036.6 LOAD: AVG 0.120512 MAX 0.173637 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 19036.6 LOAD: AVG 0.120512 MAX 0.173637 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 19036.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19036.6 PRESSURE: 7237000 -131.07 83.8 14.6675 83.7997 -14.2818 199.124 14.6681 199.125 54.7913 GPRESSURE: 7237000 -94.8504 138.458 88.5845 -2.6326 64.4103 132.347 10.2069 230.032 48.4503 PRESSAVG: 7237000 24.2196 -9.62037 1.29667 -9.62039 -20.2456 28.7091 1.29666 28.7091 -20.0683 GPRESSAVG: 7237000 24.3345 -9.5294 1.13528 -10.1338 -20.064 28.6073 1.72595 29.0212 -20.5131 TIMING: 7237000 CPU: 19034.8, 0.0026227/step Wall: 19034.8, 0.0026227/step, 2.01292 hours remaining, 211.015625 MB of memory in use. ENERGY: 7237000 639.4523 1876.2508 1850.7356 109.4425 -212595.7801 17966.4095 0.0000 0.0000 34752.6708 -155400.8186 300.8565 -190153.4894 -155304.0247 299.7406 -30.1868 6.0034 561233.2647 -5.3648 -5.4142 PRESSURE: 7238000 168.053 9.07212 -57.8128 9.07276 -179.942 65.8029 -57.8121 65.8031 -175.508 GPRESSURE: 7238000 204.957 91.0841 -11.6988 26.9818 -87.3876 72.2952 -41.9453 -28.3231 -206.008 PRESSAVG: 7238000 33.5482 12.9925 37.7172 12.9924 -41.076 17.2386 37.7172 17.2385 7.8277 GPRESSAVG: 7238000 33.4415 13.1932 38.4427 13.0223 -41.0087 17.5616 37.5589 16.6785 8.11249 TIMING: 7238000 CPU: 19037.4, 0.00259972/step Wall: 19037.4, 0.00259972/step, 1.99456 hours remaining, 211.015625 MB of memory in use. ENERGY: 7238000 638.5594 1819.2624 1848.3525 122.0710 -212388.5589 17995.0430 0.0000 0.0000 34646.8194 -155318.4512 299.9402 -189965.2707 -155223.3562 300.2217 -62.4656 -29.4795 563485.7720 0.1000 0.1817 PRESSURE: 7239000 -385.508 1.27533 -25.8355 1.27564 -308.33 -27.0178 -25.8367 -27.0181 -96.9229 GPRESSURE: 7239000 -385.26 83.6821 -56.2736 -106.971 -313.941 -3.33774 -73.3368 -1.8511 8.0039 PRESSAVG: 7239000 31.906 12.8516 7.14415 12.8516 -50.4542 -24.1713 7.14411 -24.1713 15.3127 GPRESSAVG: 7239000 32.2316 12.6003 6.26026 13.1012 -50.4645 -24.3081 7.0274 -23.9796 14.9418 TIMING: 7239000 CPU: 19040, 0.00259819/step Wall: 19040, 0.00259819/step, 1.99267 hours remaining, 211.015625 MB of memory in use. ENERGY: 7239000 685.0830 1881.0973 1855.9703 115.9094 -212212.3867 17907.8353 0.0000 0.0000 34576.2600 -155190.2314 299.3293 -189766.4913 -155094.7645 301.0716 -263.5871 -230.3990 563937.6016 -1.0785 -1.0971 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7240000 WRITING COORDINATES TO RESTART FILE AT STEP 7240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7240000 -117.38 12.5697 -67.3028 12.5693 -434.24 -138.737 -67.3031 -138.737 134.303 GPRESSURE: 7240000 -96.5956 -73.48 -17.4154 -26.271 -377.3 -138.373 -10.9903 -195.302 161.27 PRESSAVG: 7240000 1.19253 19.4044 5.13525 19.4044 -10.3643 -38.2571 5.13524 -38.2571 14.5683 GPRESSAVG: 7240000 1.28199 18.505 5.51966 19.4411 -10.3072 -38.4785 5.47789 -38.1334 14.5081 TIMING: 7240000 CPU: 19042.6, 0.00267468/step Wall: 19042.6, 0.00267468/step, 2.05059 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7240000 653.0830 1930.9410 1850.8827 121.2307 -212898.1058 18104.0086 0.0000 0.0000 34654.5576 -155583.4022 300.0072 -190237.9598 -155488.7063 300.6824 -139.1053 -104.2085 563895.4222 1.7988 1.8276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7240000 LDB: ============= START OF LOAD BALANCING ============== 19046.8 LDB: ============== END OF LOAD BALANCING =============== 19046.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19046.8 LDB: ============= START OF LOAD BALANCING ============== 19047 LDB: Largest compute 5798 load 0.023138 is 19.2% of average load 0.120465 LDB: Average compute 0.001343 is 1.1% of average load 0.120465 LDB: TIME 19047 LOAD: AVG 0.120465 MAX 0.174783 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 19047 LOAD: AVG 0.120465 MAX 0.174783 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 19047 LOAD: AVG 0.120465 MAX 0.174783 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19047 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19047.1 PRESSURE: 7241000 213.683 19.9957 44.8751 19.9965 6.90002 16.6299 44.8739 16.628 72.7615 GPRESSURE: 7241000 256.752 -42.1885 27.5558 53.5077 2.97295 43.2921 54.3814 -20.5272 132.02 PRESSAVG: 7241000 -46.4953 25.5121 7.8616 25.5122 6.0897 5.57374 7.8616 5.57377 36.4472 GPRESSAVG: 7241000 -46.3982 26.357 7.56935 24.9955 6.11034 5.90287 7.27164 5.47653 36.5998 TIMING: 7241000 CPU: 19045.2, 0.00261479/step Wall: 19045.2, 0.00261479/step, 2.00395 hours remaining, 211.070312 MB of memory in use. ENERGY: 7241000 621.9980 1875.9322 1851.9937 107.0035 -212955.7211 18145.6251 0.0000 0.0000 34630.0748 -155723.0939 299.7952 -190353.1687 -155627.9921 299.2615 97.7814 130.5816 561400.0218 -1.3195 -1.2294 PRESSURE: 7242000 -150.328 28.5837 93.0255 28.585 99.5941 -61.0673 93.0249 -61.068 -159.043 GPRESSURE: 7242000 -89.797 105.403 103.531 36.7059 150.78 -104.67 68.6296 -13.3753 -177.208 PRESSAVG: 7242000 7.00583 10.252 2.54799 10.252 11.0013 7.8148 2.54798 7.81486 -6.78137 GPRESSAVG: 7242000 6.81103 9.99417 2.2864 10.7751 11.1646 7.85465 2.79172 7.71859 -6.98795 TIMING: 7242000 CPU: 19047.8, 0.00259803/step Wall: 19047.8, 0.00259803/step, 1.99038 hours remaining, 211.070312 MB of memory in use. ENERGY: 7242000 639.6184 1875.9542 1845.6618 110.7202 -212676.1952 18004.1573 0.0000 0.0000 34470.6434 -155729.4398 298.4150 -190200.0832 -155635.2505 299.2059 -69.9257 -38.7416 562680.1027 3.7419 3.6626 PRESSURE: 7243000 -270.683 -81.563 297.302 -81.5632 -208.823 -38.2811 297.301 -38.2818 -117.062 GPRESSURE: 7243000 -231.114 -33.5992 251.315 -151.051 -171.762 -64.808 302.154 -73.7622 -86.8881 PRESSAVG: 7243000 30.6523 17.5231 -3.89354 17.5232 -3.55444 -15.1757 -3.89352 -15.1757 -28.3102 GPRESSAVG: 7243000 30.7317 17.4425 -3.33889 17.468 -3.73898 -15.0523 -3.80093 -15.0059 -28.415 TIMING: 7243000 CPU: 19050.4, 0.00260245/step Wall: 19050.4, 0.00260245/step, 1.99304 hours remaining, 211.070312 MB of memory in use. ENERGY: 7243000 657.2725 1866.8641 1843.2315 93.4113 -212593.4722 17997.8059 0.0000 0.0000 34500.8686 -155634.0182 298.6767 -190134.8868 -155534.4758 298.7958 -198.8560 -163.2545 563426.9357 -0.4041 -0.4741 PRESSURE: 7244000 198.432 26.79 -49.0918 26.7906 -28.0904 -121.895 -49.0924 -121.894 112.638 GPRESSURE: 7244000 228.335 -14.808 11.8173 29.519 1.67833 -96.3332 -27.3861 -111.761 156.666 PRESSAVG: 7244000 33.4202 7.19441 34.0357 7.19439 -4.5755 4.83808 34.0357 4.83809 -20.9085 GPRESSAVG: 7244000 33.526 6.98863 33.914 7.45715 -4.8333 4.43701 33.7627 5.1865 -21.1233 TIMING: 7244000 CPU: 19053.1, 0.00260387/step Wall: 19053.1, 0.00260387/step, 1.99341 hours remaining, 211.070312 MB of memory in use. ENERGY: 7244000 647.5574 1915.5812 1848.0278 100.7300 -213306.2646 18485.2874 0.0000 0.0000 34670.3251 -155638.7555 300.1437 -190309.0807 -155544.3343 299.4753 94.3263 128.8930 562964.2225 2.6454 2.5231 LDB: ============= START OF LOAD BALANCING ============== 19057.2 LDB: ============== END OF LOAD BALANCING =============== 19057.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19057.2 LDB: ============= START OF LOAD BALANCING ============== 19057.5 LDB: Largest compute 5797 load 0.023786 is 19.7% of average load 0.120489 LDB: Average compute 0.001343 is 1.1% of average load 0.120489 LDB: TIME 19057.5 LOAD: AVG 0.120489 MAX 0.1734 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.879 MB LDB: TIME 19057.5 LOAD: AVG 0.120489 MAX 0.1734 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.012 MB LDB: TIME 19057.5 LOAD: AVG 0.120489 MAX 0.1734 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19057.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19057.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7245000 WRITING COORDINATES TO RESTART FILE AT STEP 7245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7245000 -177.324 -20.9766 170.178 -20.9769 -86.419 -50.1634 170.178 -50.1621 -137.549 GPRESSURE: 7245000 -114.311 -55.1287 139.1 -30.5168 -53.2434 -80.1209 161.075 -24.8201 -127.778 PRESSAVG: 7245000 27.9776 -6.98741 18.069 -6.98741 -26.3147 10.6338 18.069 10.6337 -6.35103 GPRESSAVG: 7245000 27.8624 -6.65548 18.3002 -7.22948 -26.2857 10.578 18.3398 10.4387 -6.04331 TIMING: 7245000 CPU: 19055.7, 0.00263407/step Wall: 19055.7, 0.00263407/step, 2.0158 hours remaining, 211.660156 MB of memory in use. ENERGY: 7245000 618.9423 1830.4971 1820.5697 96.3980 -212836.2613 18009.1775 0.0000 0.0000 34759.5687 -155701.1081 300.9163 -190460.6768 -155609.4875 298.9260 -133.7639 -98.4441 563987.6441 -1.5627 -1.4889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7245000 PRESSURE: 7246000 -89.9678 -56.1575 107.279 -56.1567 -37.7502 -44.4248 107.28 -44.4255 -69.5136 GPRESSURE: 7246000 -18.2817 35.0677 138.556 -79.4259 -15.2078 -69.1808 140.22 -23.43 -68.7545 PRESSAVG: 7246000 -11.1303 -19.1007 -9.79356 -19.1007 -5.32151 -21.2948 -9.79355 -21.2948 43.0645 GPRESSAVG: 7246000 -10.7662 -19.1651 -9.92716 -19.1168 -5.65939 -21.0446 -10.0197 -21.1855 43.0541 TIMING: 7246000 CPU: 19058.3, 0.00260778/step Wall: 19058.3, 0.00260778/step, 1.99495 hours remaining, 211.660156 MB of memory in use. ENERGY: 7246000 629.8384 1889.9088 1831.6993 94.5266 -212604.8737 17916.8613 0.0000 0.0000 34568.2109 -155673.8283 299.2597 -190242.0392 -155577.3893 299.1246 -65.7439 -34.0813 562223.1345 8.8709 8.8761 PRESSURE: 7247000 -228.024 -7.29268 62.3156 -7.29206 -23.9852 262.823 62.3154 262.823 -254.306 GPRESSURE: 7247000 -201.573 66.8824 12.6034 20.8873 47.6862 352.297 104.382 247.314 -257.404 PRESSAVG: 7247000 0.499032 10.1065 -12.4972 10.1065 5.93021 36.2211 -12.4972 36.221 14.1772 GPRESSAVG: 7247000 0.279589 9.80942 -12.3413 9.96783 5.92963 36.5577 -12.5184 35.696 14.2934 TIMING: 7247000 CPU: 19060.9, 0.00259702/step Wall: 19060.9, 0.00259702/step, 1.986 hours remaining, 211.660156 MB of memory in use. ENERGY: 7247000 613.3805 1864.1033 1806.5297 105.9309 -212519.9465 17776.1905 0.0000 0.0000 34716.9789 -155636.8327 300.5476 -190353.8116 -155541.8692 299.4413 -168.7717 -137.0970 561804.9932 6.8688 6.8342 PRESSURE: 7248000 -209.09 -59.5874 16.4463 -59.587 -271.317 25.9628 16.4458 25.9612 228.08 GPRESSURE: 7248000 -147.783 -84.462 34.4501 -31.8065 -203.642 8.15543 11.8662 19.9849 208.1 PRESSAVG: 7248000 -15.4606 -2.1349 -51.7451 -2.1349 20.9285 -0.308231 -51.7451 -0.308236 -9.05476 GPRESSAVG: 7248000 -15.3667 -1.69704 -51.8994 -2.27508 21.0497 -0.845729 -51.5606 0.0678621 -9.1274 TIMING: 7248000 CPU: 19063.5, 0.00260236/step Wall: 19063.5, 0.00260236/step, 1.98936 hours remaining, 211.660156 MB of memory in use. ENERGY: 7248000 639.4559 1826.7098 1837.7181 98.9249 -212449.3362 18071.3444 0.0000 0.0000 34639.0823 -155336.1008 299.8732 -189975.1831 -155231.9208 299.7381 -84.1091 -47.7750 563569.3357 -1.1956 -1.1482 LDB: ============= START OF LOAD BALANCING ============== 19067.6 LDB: ============== END OF LOAD BALANCING =============== 19067.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19067.6 LDB: ============= START OF LOAD BALANCING ============== 19067.9 LDB: Largest compute 5797 load 0.022733 is 18.9% of average load 0.120374 LDB: Average compute 0.001349 is 1.1% of average load 0.120374 LDB: TIME 19067.9 LOAD: AVG 0.120374 MAX 0.175677 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 19067.9 LOAD: AVG 0.120374 MAX 0.175677 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 19067.9 LOAD: AVG 0.120374 MAX 0.175677 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: ============== END OF LOAD BALANCING =============== 19067.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19067.9 PRESSURE: 7249000 65.6978 -138.514 125.737 -138.514 -145.798 93.1109 125.736 93.1119 300.639 GPRESSURE: 7249000 36.9756 -172.556 128.122 -170.503 -71.1677 59.4677 151.051 118.687 346.195 PRESSAVG: 7249000 3.00943 7.86844 -39.0789 7.86845 5.92524 14.1213 -39.0789 14.1212 -5.16505 GPRESSAVG: 7249000 2.74773 7.50623 -38.646 8.24902 6.07894 14.2282 -39.1194 14.0332 -5.29217 TIMING: 7249000 CPU: 19066.1, 0.00263185/step Wall: 19066.1, 0.00263185/step, 2.01118 hours remaining, 212.871094 MB of memory in use. ENERGY: 7249000 632.3959 1917.5816 1824.4315 114.3016 -213134.3792 18351.2763 0.0000 0.0000 34602.0289 -155692.3635 299.5524 -190294.3924 -155594.8376 300.0549 73.5129 104.0008 562954.1414 1.2565 1.1782 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7250000 WRITING COORDINATES TO RESTART FILE AT STEP 7250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7250000 51.4661 -118.547 215.969 -118.546 57.3947 116.789 215.97 116.788 10.9106 GPRESSURE: 7250000 124.07 -136.609 158.365 -78.2091 43.2433 102.755 205.098 115.192 50.504 PRESSAVG: 7250000 26.6141 -14.435 9.4232 -14.4349 3.55968 15.9725 9.42321 15.9725 -40.0215 GPRESSAVG: 7250000 26.709 -14.1442 9.03672 -14.8475 3.5186 15.8447 9.68008 15.5686 -40.0383 TIMING: 7250000 CPU: 19068.8, 0.0026291/step Wall: 19068.8, 0.0026291/step, 2.00834 hours remaining, 213.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7250000 625.3857 1851.0453 1806.7875 97.2960 -213300.7153 18392.8330 0.0000 0.0000 34567.6057 -155959.7621 299.2544 -190527.3677 -155862.9914 299.0161 39.9238 72.6058 561833.1147 -3.2826 -3.2702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7250000 PRESSURE: 7251000 -86.1017 57.8219 146.286 57.8213 16.0374 61.0865 146.287 61.0853 284.716 GPRESSURE: 7251000 -62.2419 27.3848 114.284 166.72 107.286 -6.26732 118.423 109.98 260.95 PRESSAVG: 7251000 0.688412 -6.81707 45.9877 -6.81705 -19.1966 6.95809 45.9877 6.95811 11.9625 GPRESSAVG: 7251000 0.787464 -7.11388 45.6804 -6.48825 -19.0973 6.8244 45.8822 7.15187 11.8739 TIMING: 7251000 CPU: 19071.4, 0.00261958/step Wall: 19071.4, 0.00261958/step, 2.00034 hours remaining, 213.125000 MB of memory in use. ENERGY: 7251000 617.1623 1873.6176 1850.3879 99.5516 -213217.0203 18175.9507 0.0000 0.0000 34489.4394 -156110.9107 298.5777 -190600.3501 -156014.0723 298.4830 71.5507 101.9980 560321.2175 -2.1819 -2.1453 PRESSURE: 7252000 -33.2464 -3.87988 -11.0399 -3.88035 111.899 97.9148 -11.0404 97.9153 -347.183 GPRESSURE: 7252000 -22.0551 -67.8361 -64.1157 -21.3573 138.823 59.1674 55.8416 61.8048 -282.044 PRESSAVG: 7252000 -24.869 10.1854 16.011 10.1854 14.6788 -0.890238 16.011 -0.890221 3.95306 GPRESSAVG: 7252000 -24.9277 10.3423 15.945 10.2097 14.3531 -0.366937 16.3241 -0.951847 3.99488 TIMING: 7252000 CPU: 19074, 0.00261661/step Wall: 19074, 0.00261661/step, 1.99734 hours remaining, 213.125000 MB of memory in use. ENERGY: 7252000 619.8587 1865.8498 1872.6732 100.1633 -212837.8177 17966.0168 0.0000 0.0000 34362.6176 -156050.6382 297.4798 -190413.2558 -155952.2271 298.2455 -89.5103 -55.0919 561834.1238 -2.0790 -2.1933 LDB: ============= START OF LOAD BALANCING ============== 19078.1 LDB: ============== END OF LOAD BALANCING =============== 19078.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19078.1 LDB: ============= START OF LOAD BALANCING ============== 19078.4 LDB: Largest compute 5797 load 0.024781 is 20.6% of average load 0.120488 LDB: Average compute 0.001344 is 1.1% of average load 0.120488 LDB: TIME 19078.4 LOAD: AVG 0.120488 MAX 0.174193 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.59 MB LDB: TIME 19078.4 LOAD: AVG 0.120488 MAX 0.174193 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: TIME 19078.4 LOAD: AVG 0.120488 MAX 0.174193 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: ============== END OF LOAD BALANCING =============== 19078.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19078.4 PRESSURE: 7253000 4.4111 -36.5149 -115.458 -36.5159 174.563 -28.1086 -115.457 -28.1101 -32.5452 GPRESSURE: 7253000 97.6877 -2.17556 -123.425 -13.3319 219.873 -37.3931 -144.932 6.90807 -70.2824 PRESSAVG: 7253000 0.0243893 -22.5485 -15.499 -22.5485 0.102543 -1.87444 -15.4991 -1.87444 12.0771 GPRESSAVG: 7253000 -0.0226452 -22.2921 -15.5513 -22.9133 0.248416 -1.89752 -15.8765 -2.13414 12.0223 TIMING: 7253000 CPU: 19076.6, 0.00262002/step Wall: 19076.6, 0.00262002/step, 1.99922 hours remaining, 212.027344 MB of memory in use. ENERGY: 7253000 647.2420 1907.1447 1824.6447 103.2274 -213146.6775 18155.2339 0.0000 0.0000 34506.4670 -156002.7179 298.7251 -190509.1849 -155908.4829 297.8904 48.8097 82.4261 560187.1395 4.0680 4.0827 PRESSURE: 7254000 -200.581 -122.526 -38.4098 -122.526 11.9746 139.765 -38.4103 139.767 -202.685 GPRESSURE: 7254000 -133.244 -34.154 11.651 -145.304 58.5322 196.948 -58.0707 45.0451 -207.034 PRESSAVG: 7254000 -20.227 -13.3035 20.9886 -13.3036 2.41182 0.252253 20.9886 0.252275 28.2321 GPRESSAVG: 7254000 -20.4223 -13.4265 21.4447 -13.1755 2.52004 -0.0696359 20.5633 0.765878 28.3164 TIMING: 7254000 CPU: 19079.2, 0.00259565/step Wall: 19079.2, 0.00259565/step, 1.97991 hours remaining, 212.171875 MB of memory in use. ENERGY: 7254000 651.9503 1929.9159 1845.6050 102.3412 -212957.3676 18067.5772 0.0000 0.0000 34566.3159 -155793.6622 299.2433 -190359.9781 -155700.1238 298.8010 -130.4305 -93.9151 563003.4215 3.4723 3.4714 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7255000 WRITING COORDINATES TO RESTART FILE AT STEP 7255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7255000 -160.939 -102.061 201.68 -102.06 125.284 -18.9848 201.679 -18.9845 -61.4584 GPRESSURE: 7255000 -108.911 -102.583 148.182 -104.867 140.734 -27.8658 165.705 47.4368 -30.045 PRESSAVG: 7255000 21.0975 -30.45 -7.87618 -30.45 -2.16415 -12.4304 -7.87622 -12.4304 -16.8504 GPRESSAVG: 7255000 21.2814 -30.1423 -7.97912 -30.9437 -2.21943 -12.2048 -6.95051 -12.8898 -16.9023 TIMING: 7255000 CPU: 19081.9, 0.00268868/step Wall: 19081.9, 0.00268868/step, 2.05012 hours remaining, 212.171875 MB of memory in use. ENERGY: 7255000 636.6607 1906.2445 1807.4014 122.6682 -212885.6585 18224.3232 0.0000 0.0000 34698.1065 -155490.2541 300.3842 -190188.3606 -155398.9208 299.2716 -32.3710 0.5926 561911.9513 0.6943 0.7199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7255000 PRESSURE: 7256000 17.188 73.7818 -17.7977 73.7821 -232.508 48.6097 -17.797 48.6094 -197.304 GPRESSURE: 7256000 6.43884 78.4295 -41.3894 68.1464 -141.464 61.4176 39.4892 60.5947 -178.043 PRESSAVG: 7256000 -12.1063 21.4546 -28.4607 21.4545 6.30637 -0.600198 -28.4607 -0.6002 -7.31852 GPRESSAVG: 7256000 -11.7675 20.7092 -27.9756 21.8667 6.17984 -0.768363 -29.3668 -0.188657 -7.46325 TIMING: 7256000 CPU: 19084.5, 0.00260338/step Wall: 19084.5, 0.00260338/step, 1.98436 hours remaining, 212.171875 MB of memory in use. ENERGY: 7256000 615.3436 1889.0994 1846.0233 92.8364 -212167.3482 17827.1939 0.0000 0.0000 34502.1202 -155394.7315 298.6875 -189896.8517 -155303.1963 299.9888 -137.5416 -104.3561 562573.9578 -4.3728 -4.3503 LDB: ============= START OF LOAD BALANCING ============== 19088.6 LDB: ============== END OF LOAD BALANCING =============== 19088.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19088.6 LDB: ============= START OF LOAD BALANCING ============== 19088.9 LDB: Largest compute 5797 load 0.023791 is 19.7% of average load 0.120463 LDB: Average compute 0.001348 is 1.1% of average load 0.120463 LDB: TIME 19088.9 LOAD: AVG 0.120463 MAX 0.171272 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 19088.9 LOAD: AVG 0.120463 MAX 0.171272 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 19088.9 LOAD: AVG 0.120463 MAX 0.171272 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: ============== END OF LOAD BALANCING =============== 19088.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19088.9 PRESSURE: 7257000 49.0349 -80.7915 87.0858 -80.7905 -4.38758 -39.472 87.0867 -39.4722 -228.639 GPRESSURE: 7257000 64.8744 -67.4364 159.143 -80.0153 63.2554 -63.8359 29.7277 0.219462 -204.671 PRESSAVG: 7257000 33.1258 -14.8682 -15.4723 -14.8682 -12.2774 -4.34847 -15.4723 -4.34841 -21.9858 GPRESSAVG: 7257000 33.0848 -13.8818 -15.5689 -15.5168 -12.0408 -3.84691 -15.7841 -4.91081 -21.9256 TIMING: 7257000 CPU: 19087.1, 0.00261808/step Wall: 19087.1, 0.00261808/step, 1.99483 hours remaining, 212.089844 MB of memory in use. ENERGY: 7257000 658.4577 1856.3365 1838.5510 115.9421 -212399.0246 17841.7734 0.0000 0.0000 34553.9262 -155534.0378 299.1360 -190087.9639 -155434.2327 300.5229 -61.3304 -25.5137 561047.9551 -0.3792 -0.2939 PRESSURE: 7258000 -8.55734 -71.0383 -16.3013 -71.0384 -86.0318 3.48133 -16.3005 3.48212 -126.034 GPRESSURE: 7258000 -10.2154 -67.4523 -9.76651 -86.5472 8.46068 26.703 0.848795 -61.8485 -122.219 PRESSAVG: 7258000 34.3559 4.9412 18.4392 4.94119 -39.0016 2.25613 18.4393 2.25616 10.0249 GPRESSAVG: 7258000 34.0913 4.19634 18.1895 5.50651 -39.1436 1.69588 18.7528 2.69625 10.3177 TIMING: 7258000 CPU: 19089.7, 0.00260454/step Wall: 19089.7, 0.00260454/step, 1.98379 hours remaining, 212.292969 MB of memory in use. ENERGY: 7258000 629.8721 1919.3387 1843.3942 104.7886 -213205.7526 18158.7651 0.0000 0.0000 34498.2197 -156051.3743 298.6537 -190549.5940 -155954.5779 298.6597 -73.5411 -41.3247 561232.9107 1.7931 1.7552 PRESSURE: 7259000 -148.456 13.591 68.0901 13.5903 140.057 -71.0039 68.0904 -71.0058 -129.275 GPRESSURE: 7259000 -73.0345 -68.3617 33.5848 51.4275 139.432 -120.687 36.7839 -111.533 -102.186 PRESSAVG: 7259000 19.7064 1.50247 6.22372 1.50249 6.21839 28.4605 6.22372 28.4605 -30.6331 GPRESSAVG: 7259000 19.8125 1.70682 5.97062 1.38909 6.06744 28.7286 6.3627 28.2846 -30.8692 TIMING: 7259000 CPU: 19092.3, 0.00259386/step Wall: 19092.3, 0.00259386/step, 1.97494 hours remaining, 212.292969 MB of memory in use. ENERGY: 7259000 665.3707 1875.5360 1811.8996 102.4313 -213034.9340 18166.0021 0.0000 0.0000 34495.8222 -155917.8722 298.6330 -190413.6943 -155823.5636 298.2260 -45.8913 -11.9293 561885.8261 -1.5694 -1.6631 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7260000 WRITING COORDINATES TO RESTART FILE AT STEP 7260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7260000 121.102 39.2992 -5.91546 39.2989 196.789 71.1446 -5.91527 71.1447 124.044 GPRESSURE: 7260000 112.836 87.7693 41.551 36.0075 221.666 38.8585 -0.822005 50.7002 199.492 PRESSAVG: 7260000 -13.4256 -9.85966 -2.56096 -9.85964 15.2477 21.1429 -2.56097 21.1428 -5.95913 GPRESSAVG: 7260000 -13.7087 -10.0539 -2.33822 -9.62573 15.1992 20.5816 -2.6005 21.232 -5.69347 TIMING: 7260000 CPU: 19094.9, 0.00262162/step Wall: 19094.9, 0.00262162/step, 1.99534 hours remaining, 212.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7260000 629.9876 1847.6649 1857.9588 120.1541 -213259.5188 18414.6207 0.0000 0.0000 34590.8464 -155798.2862 299.4556 -190389.1327 -155695.4003 298.8544 147.3115 177.9982 562519.7314 -1.3790 -1.4010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7260000 LDB: ============= START OF LOAD BALANCING ============== 19099.1 LDB: ============== END OF LOAD BALANCING =============== 19099.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19099.1 LDB: ============= START OF LOAD BALANCING ============== 19099.3 LDB: Largest compute 5797 load 0.024611 is 20.4% of average load 0.120533 LDB: Average compute 0.001345 is 1.1% of average load 0.120533 LDB: TIME 19099.4 LOAD: AVG 0.120533 MAX 0.170445 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 19099.4 LOAD: AVG 0.120533 MAX 0.170445 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 19099.4 LOAD: AVG 0.120533 MAX 0.170445 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19099.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19099.4 PRESSURE: 7261000 127.858 -32.9047 25.8232 -32.905 -44.6865 83.0131 25.8237 83.014 -38.8727 GPRESSURE: 7261000 183.986 -50.3371 9.6585 72.0058 -20.6395 129.91 -39.7931 46.3261 -15.3171 PRESSAVG: 7261000 20.6371 5.97494 18.6735 5.97496 -24.2952 14.1431 18.6735 14.1431 16.8772 GPRESSAVG: 7261000 20.6093 5.4316 18.254 5.79926 -24.1319 14.3611 18.9843 14.1427 16.7308 TIMING: 7261000 CPU: 19097.6, 0.00262409/step Wall: 19097.6, 0.00262409/step, 1.9965 hours remaining, 212.808594 MB of memory in use. ENERGY: 7261000 637.1480 1868.3132 1797.3324 100.7891 -212961.4856 18164.4006 0.0000 0.0000 34627.8605 -155765.6418 299.7760 -190393.5023 -155669.6529 298.1374 14.7664 49.3432 560978.3842 4.4064 4.4028 PRESSURE: 7262000 69.8612 16.0834 -111.248 16.084 26.7419 42.8362 -111.247 42.8354 -43.3527 GPRESSURE: 7262000 118.225 11.2439 -69.1349 6.38547 85.4832 76.488 -85.3702 82.7616 -56.4825 PRESSAVG: 7262000 29.2705 -7.64378 -8.57534 -7.64379 -10.0984 4.18369 -8.57534 4.1837 -13.4879 GPRESSAVG: 7262000 29.3413 -7.22112 -8.29008 -8.02044 -10.0369 4.30561 -8.8956 4.08856 -13.7056 TIMING: 7262000 CPU: 19100.2, 0.00261052/step Wall: 19100.2, 0.00261052/step, 1.98544 hours remaining, 212.878906 MB of memory in use. ENERGY: 7262000 623.4883 1889.8876 1842.8423 114.2830 -212733.2911 17923.4907 0.0000 0.0000 34541.7547 -155797.5446 299.0306 -190339.2993 -155703.8845 298.8767 17.7501 49.0753 562334.2130 1.8947 1.8663 PRESSURE: 7263000 -105.71 -97.1263 77.5256 -97.1263 80.6251 -35.6102 77.5264 -35.6103 -375.425 GPRESSURE: 7263000 -130.125 -154.284 -54.5909 -25.9604 134.801 47.8921 144.727 -94.0777 -304.693 PRESSAVG: 7263000 44.4883 -2.40158 -13.1391 -2.40162 0.441521 11.3377 -13.1391 11.3377 -18.7194 GPRESSAVG: 7263000 44.5954 -2.74383 -12.9687 -2.22838 0.559124 11.4332 -13.1 11.5391 -19.019 TIMING: 7263000 CPU: 19102.8, 0.00260858/step Wall: 19102.8, 0.00260858/step, 1.98324 hours remaining, 212.878906 MB of memory in use. ENERGY: 7263000 641.9084 1821.5725 1786.9166 101.1689 -213110.9818 18071.0625 0.0000 0.0000 34598.1692 -156090.1838 299.5190 -190688.3530 -155986.8804 298.6664 -133.5032 -100.0058 562088.0511 8.7368 8.7118 PRESSURE: 7264000 -107.694 -41.2597 -57.2203 -41.2601 -137.251 54.4308 -57.2211 54.4299 -218.788 GPRESSURE: 7264000 -35.95 -37.1433 15.8783 72.3812 -61.4517 76.646 -118.665 88.2378 -266.181 PRESSAVG: 7264000 -0.0922472 16.4151 -24.0375 16.4152 33.9908 21.9949 -24.0375 21.995 -32.0602 GPRESSAVG: 7264000 -0.303805 16.209 -24.2491 16.7203 34.2 22.3145 -24.0495 21.394 -32.1013 TIMING: 7264000 CPU: 19105.4, 0.00260608/step Wall: 19105.4, 0.00260608/step, 1.98062 hours remaining, 212.878906 MB of memory in use. ENERGY: 7264000 600.8944 1836.5307 1823.7490 112.5965 -212692.6641 17731.4632 0.0000 0.0000 34379.8223 -156207.6080 297.6288 -190587.4303 -156101.9592 297.9922 -154.5777 -121.1943 561097.9692 0.6128 0.5983 LDB: ============= START OF LOAD BALANCING ============== 19109.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19109.5 LDB: =============== DONE WITH MIGRATION ================ 19109.5 LDB: ============= START OF LOAD BALANCING ============== 19109.8 LDB: Largest compute 5797 load 0.023898 is 19.8% of average load 0.120434 LDB: Average compute 0.001344 is 1.1% of average load 0.120434 LDB: TIME 19109.8 LOAD: AVG 0.120434 MAX 0.172421 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 19109.8 LOAD: AVG 0.120434 MAX 0.172421 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: TIME 19109.8 LOAD: AVG 0.120434 MAX 0.172421 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: ============== END OF LOAD BALANCING =============== 19109.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19109.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7265000 WRITING COORDINATES TO RESTART FILE AT STEP 7265000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7265000 59.1672 -83.0744 132.498 -83.0722 45.7 -15.7855 132.497 -15.7863 -101.928 GPRESSURE: 7265000 106.929 -97.4366 73.8681 -63.5813 77.7448 10.1433 167.82 -9.69898 -87.2741 PRESSAVG: 7265000 -3.81839 22.6633 9.98088 22.6633 -1.15485 -6.38481 9.9809 -6.38479 -0.131357 GPRESSAVG: 7265000 -3.90096 23.4121 10.0753 22.2569 -1.26851 -7.12435 10.3286 -5.40196 0.137077 TIMING: 7265000 CPU: 19108, 0.00262738/step Wall: 19108, 0.00262738/step, 1.99608 hours remaining, 210.867188 MB of memory in use. ENERGY: 7265000 652.4740 1829.6115 1804.2310 95.4083 -213013.9682 18318.5441 0.0000 0.0000 34474.8529 -155838.8465 298.4515 -190313.6994 -155749.8743 298.5294 0.9798 32.4665 561321.4310 -1.7015 -1.6775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7265000 WRITING VELOCITIES TO RESTART FILE AT STEP 7265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7266000 -149.996 -123.558 -16.0737 -123.557 -76.2839 56.177 -16.0736 56.1761 4.29378 GPRESSURE: 7266000 -43.414 -168.336 -50.0286 -107.922 -72.8187 51.5945 -24.9755 4.66862 -12.7515 PRESSAVG: 7266000 -41.2018 0.00209949 -12.6867 0.00208941 4.28376 0.977879 -12.6867 0.977859 6.49005 GPRESSAVG: 7266000 -41.0667 -0.136954 -12.6424 0.200707 4.34827 1.55247 -12.9503 0.537531 6.4098 TIMING: 7266000 CPU: 19110.6, 0.00262054/step Wall: 19110.6, 0.00262054/step, 1.99015 hours remaining, 210.867188 MB of memory in use. ENERGY: 7266000 630.7232 1959.4008 1855.4843 107.1424 -212680.9363 18026.1066 0.0000 0.0000 34426.6725 -155675.4064 298.0343 -190102.0789 -155584.9008 299.2128 -73.9955 -42.9948 561362.8289 -10.1427 -10.1029 PRESSURE: 7267000 -66.2709 18.1876 79.9756 18.1877 39.7039 -113.322 79.9751 -113.321 -243.457 GPRESSURE: 7267000 -85.4901 -3.44787 130.967 46.1493 43.7387 -80.7644 113.914 -37.9638 -131.235 PRESSAVG: 7267000 -11.6221 -27.9603 -18.9121 -27.9603 14.7709 19.2135 -18.9122 19.2134 -12.1362 GPRESSAVG: 7267000 -11.6918 -27.6291 -19.0843 -28.0237 14.624 18.8889 -18.6788 19.2628 -11.9976 TIMING: 7267000 CPU: 19113.3, 0.00261617/step Wall: 19113.3, 0.00261617/step, 1.98611 hours remaining, 210.867188 MB of memory in use. ENERGY: 7267000 659.2360 1886.3142 1832.3533 102.9609 -212762.3483 18074.5740 0.0000 0.0000 34701.0919 -155505.8181 300.4100 -190206.9100 -155409.6509 299.6042 -90.0079 -57.6620 562560.5143 -2.9958 -3.0218 PRESSURE: 7268000 10.1092 56.1603 53.5734 56.1606 -208.871 52.7571 53.5726 52.7571 130.831 GPRESSURE: 7268000 67.028 -57.2317 70.5256 97.6811 -189.814 211.856 72.9097 32.6379 157.066 PRESSAVG: 7268000 -26.187 -20.4065 5.41654 -20.4064 0.8454 -3.32582 5.41654 -3.32583 34.2688 GPRESSAVG: 7268000 -25.8679 -21.1133 5.53549 -20.3993 0.734972 -3.11717 4.86313 -3.39915 33.7699 TIMING: 7268000 CPU: 19115.9, 0.00260801/step Wall: 19115.9, 0.00260801/step, 1.97919 hours remaining, 210.867188 MB of memory in use. ENERGY: 7268000 657.8267 1841.7380 1860.3007 122.6934 -212240.8629 17975.6386 0.0000 0.0000 34511.8648 -155270.8007 298.7719 -189782.6656 -155168.7491 299.8015 -22.6437 11.4266 563877.6777 2.9758 2.8790 LDB: ============= START OF LOAD BALANCING ============== 19120 LDB: ============== END OF LOAD BALANCING =============== 19120 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19120 LDB: ============= START OF LOAD BALANCING ============== 19120.3 LDB: Largest compute 5797 load 0.024078 is 20.0% of average load 0.120435 LDB: Average compute 0.001344 is 1.1% of average load 0.120435 LDB: TIME 19120.3 LOAD: AVG 0.120435 MAX 0.171038 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 19120.3 LOAD: AVG 0.120435 MAX 0.171038 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 19120.3 LOAD: AVG 0.120435 MAX 0.171038 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19120.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19120.3 PRESSURE: 7269000 -91.2951 -101.839 65.8023 -101.839 -7.6409 -112.796 65.8026 -112.796 -51.6596 GPRESSURE: 7269000 -78.46 -46.4728 78.2108 -84.4858 37.1976 -72.6806 65.6124 -92.7881 -0.905873 PRESSAVG: 7269000 18.5405 19.1463 22.4305 19.1463 2.5209 -8.66082 22.4305 -8.66078 -15.6809 GPRESSAVG: 7269000 18.4458 19.2745 22.2417 19.522 2.63835 -8.66136 22.9179 -8.99476 -15.4525 TIMING: 7269000 CPU: 19118.5, 0.00261837/step Wall: 19118.5, 0.00261837/step, 1.98633 hours remaining, 210.175781 MB of memory in use. ENERGY: 7269000 647.6448 1905.1177 1835.3556 121.3003 -212618.7066 18073.5302 0.0000 0.0000 34695.1246 -155340.6334 300.3584 -190035.7580 -155248.1961 300.6282 -50.1985 -14.0561 564138.5427 1.7935 1.8772 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7270000 WRITING COORDINATES TO RESTART FILE AT STEP 7270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7270000 -282.673 220.759 193.227 220.76 -119.033 -107.853 193.227 -107.854 -30.6219 GPRESSURE: 7270000 -268.7 121.441 111.053 197.848 -81.949 -99.9156 217.352 -128.618 18.1774 PRESSAVG: 7270000 -31.6765 14.8725 7.08478 14.8725 4.49897 22.4386 7.08479 22.4386 43.4672 GPRESSAVG: 7270000 -31.822 14.9323 6.88329 14.6949 4.38054 22.2475 7.07657 22.4908 43.8081 TIMING: 7270000 CPU: 19121.5, 0.0029989/step Wall: 19121.5, 0.0029989/step, 2.27416 hours remaining, 210.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7270000 634.1099 1895.7297 1812.9024 110.2788 -212787.9284 17980.8563 0.0000 0.0000 34692.5780 -155661.4733 300.3363 -190354.0513 -155564.4893 299.4830 -144.1095 -110.8239 562533.1727 5.4299 5.4555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7270000 WRITING VELOCITIES TO RESTART FILE AT STEP 7270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7271000 218.531 106.972 30.5758 106.972 216.274 -57.0817 30.5765 -57.0807 60.9237 GPRESSURE: 7271000 206.59 42.8541 -63.6025 110.61 217.239 -100.57 77.116 -131.321 159.498 PRESSAVG: 7271000 8.65201 10.556 3.17466 10.556 9.82465 21.8268 3.17468 21.8268 -31.4521 GPRESSAVG: 7271000 8.74055 10.9102 3.30394 10.4821 9.89329 21.9504 3.12237 21.8179 -31.6694 TIMING: 7271000 CPU: 19124.1, 0.00267215/step Wall: 19124.1, 0.00267215/step, 2.02564 hours remaining, 210.175781 MB of memory in use. ENERGY: 7271000 617.8967 1881.7422 1813.5934 116.5406 -213195.5925 18354.7613 0.0000 0.0000 34684.9922 -155726.0660 300.2706 -190411.0582 -155637.9125 299.6422 165.2430 194.4424 561906.5431 -4.3252 -4.3452 PRESSURE: 7272000 -13.6437 -137.533 1.27574 -137.534 -142.442 -118.975 1.27601 -118.974 -290.753 GPRESSURE: 7272000 -25.8897 -180.475 -57.3525 -131.353 -159.132 -160.363 -105.502 -51.0583 -159.216 PRESSAVG: 7272000 2.78241 12.2037 8.86101 12.2037 -9.72974 17.9156 8.86104 17.9156 -1.81283 GPRESSAVG: 7272000 2.90929 12.495 9.29489 12.4979 -9.7741 17.7486 9.00857 18.1466 -1.92245 TIMING: 7272000 CPU: 19126.7, 0.00260059/step Wall: 19126.7, 0.00260059/step, 1.97067 hours remaining, 210.175781 MB of memory in use. ENERGY: 7272000 659.4820 1918.1967 1809.9636 120.1381 -212765.5115 17892.9787 0.0000 0.0000 34526.8006 -155837.9519 298.9012 -190364.7524 -155750.7667 299.6926 -148.9461 -114.7459 562296.6914 -2.9201 -2.9291 LDB: ============= START OF LOAD BALANCING ============== 19130.9 LDB: ============== END OF LOAD BALANCING =============== 19130.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19130.9 LDB: ============= START OF LOAD BALANCING ============== 19131.2 LDB: Largest compute 5798 load 0.023772 is 19.7% of average load 0.120455 LDB: Average compute 0.001343 is 1.1% of average load 0.120455 LDB: TIME 19131.2 LOAD: AVG 0.120455 MAX 0.171902 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.512 MB LDB: TIME 19131.2 LOAD: AVG 0.120455 MAX 0.171902 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.582 MB LDB: TIME 19131.2 LOAD: AVG 0.120455 MAX 0.171902 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.582 MB LDB: ============== END OF LOAD BALANCING =============== 19131.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19131.2 PRESSURE: 7273000 -75.9573 118.577 141.728 118.577 14.1611 -9.91757 141.727 -9.91773 -155.385 GPRESSURE: 7273000 -97.2044 71.382 66.9287 95.2931 37.8808 -81.3678 181.933 11.0345 -54.3163 PRESSAVG: 7273000 -3.9353 -2.86093 -15.2228 -2.86096 5.07662 -27.0093 -15.2229 -27.0093 -10.6184 GPRESSAVG: 7273000 -4.24746 -3.40512 -15.5046 -2.71303 5.18042 -26.8489 -15.2844 -27.2002 -10.3622 TIMING: 7273000 CPU: 19129.4, 0.00262085/step Wall: 19129.4, 0.00262085/step, 1.98529 hours remaining, 213.000000 MB of memory in use. ENERGY: 7273000 622.7557 1921.6896 1815.3906 112.4530 -212845.7640 18036.9978 0.0000 0.0000 34453.8689 -155882.6084 298.2698 -190336.4773 -155792.9245 299.3075 -72.3938 -37.8800 563127.0610 -3.1590 -3.1431 PRESSURE: 7274000 -157.951 41.0682 39.3136 41.0677 -165.58 -93.1666 39.3138 -93.1662 -92.5028 GPRESSURE: 7274000 -108.353 32.7262 40.8745 -6.97029 -120.042 -16.8489 -14.1835 -144.724 -102.261 PRESSAVG: 7274000 38.2006 -2.06369 -5.23495 -2.06367 15.0252 14.5917 -5.23495 14.5917 -47.6476 GPRESSAVG: 7274000 38.0879 -2.15545 -4.97812 -1.85922 15.0944 14.5713 -4.87524 14.6456 -47.6795 TIMING: 7274000 CPU: 19132, 0.00260771/step Wall: 19132, 0.00260771/step, 1.97462 hours remaining, 213.203125 MB of memory in use. ENERGY: 7274000 639.3319 1923.6996 1859.6703 106.4883 -213146.2721 18010.0447 0.0000 0.0000 34689.8963 -155917.1411 300.3131 -190607.0373 -155817.0949 298.6217 -138.6779 -110.2188 560935.3702 1.8594 1.8343 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7275000 WRITING COORDINATES TO RESTART FILE AT STEP 7275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7275000 -98.84 -168.565 -65.7321 -168.566 -377.327 10.1901 -65.7323 10.1903 30.8486 GPRESSURE: 7275000 -58.4085 -128.903 17.6378 -138.306 -330.786 27.3177 -141.402 -74.409 33.1269 PRESSAVG: 7275000 -7.1345 12.3731 5.22881 12.3731 11.0131 0.553341 5.22883 0.553309 14.8845 GPRESSAVG: 7275000 -7.11653 12.6112 5.15501 11.906 10.8707 0.694382 5.17643 1.16647 15.1002 TIMING: 7275000 CPU: 19134.6, 0.0026237/step Wall: 19134.6, 0.0026237/step, 1.986 hours remaining, 213.203125 MB of memory in use. ENERGY: 7275000 644.9767 1918.6382 1826.8512 101.6142 -212662.4244 18075.8911 0.0000 0.0000 34481.2235 -155613.2296 298.5066 -190094.4530 -155526.0862 299.6225 -148.4395 -118.6892 563006.2523 6.2544 6.2848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7275000 PRESSURE: 7276000 63.556 -153.119 -24.9636 -153.119 64.6425 -19.3569 -24.964 -19.3562 -118.487 GPRESSURE: 7276000 48.7122 -140.217 -20.6234 -133.105 87.3191 -52.3896 -36.5088 32.6059 -25.1905 PRESSAVG: 7276000 34.477 14.218 25.8634 14.218 -46.9766 31.9835 25.8634 31.9834 18.1354 GPRESSAVG: 7276000 34.4702 14.0996 25.7824 14.0495 -46.7373 31.6955 25.7196 31.3783 17.9725 TIMING: 7276000 CPU: 19137.2, 0.00259744/step Wall: 19137.2, 0.00259744/step, 1.9654 hours remaining, 213.203125 MB of memory in use. ENERGY: 7276000 662.8026 1838.2373 1843.6626 110.1993 -212909.6707 18243.0812 0.0000 0.0000 34531.9377 -155679.7501 298.9456 -190211.6878 -155589.5213 299.5294 3.2372 36.9469 562127.6687 1.8786 1.9018 LDB: ============= START OF LOAD BALANCING ============== 19141.3 LDB: ============== END OF LOAD BALANCING =============== 19141.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19141.3 LDB: ============= START OF LOAD BALANCING ============== 19141.6 LDB: Largest compute 5797 load 0.023228 is 19.3% of average load 0.120450 LDB: Average compute 0.001344 is 1.1% of average load 0.120450 LDB: TIME 19141.6 LOAD: AVG 0.12045 MAX 0.171662 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 19141.6 LOAD: AVG 0.12045 MAX 0.171662 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.43 MB LDB: TIME 19141.6 LOAD: AVG 0.12045 MAX 0.171662 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.43 MB LDB: ============== END OF LOAD BALANCING =============== 19141.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19141.6 PRESSURE: 7277000 310.48 -50.2868 -91.0987 -50.2863 137.76 80.6932 -91.0992 80.6928 84.985 GPRESSURE: 7277000 338.15 -79.4668 -109.649 43.8901 231.107 85.6515 4.81042 130.111 55.7741 PRESSAVG: 7277000 55.269 -10.9717 12.4874 -10.9717 -5.63556 7.2005 12.4875 7.20045 -35.1133 GPRESSAVG: 7277000 54.9644 -10.927 12.4873 -10.5736 -5.70274 7.07461 12.7454 7.62971 -34.9723 TIMING: 7277000 CPU: 19139.8, 0.00261738/step Wall: 19139.8, 0.00261738/step, 1.97976 hours remaining, 210.757812 MB of memory in use. ENERGY: 7277000 614.2493 1842.5768 1824.8933 99.5803 -213045.2096 18384.7450 0.0000 0.0000 34748.8467 -155530.3182 300.8234 -190279.1649 -155432.4194 299.4550 177.7414 208.3435 561792.4986 4.8401 4.7631 PRESSURE: 7278000 -102.373 30.6935 69.0053 30.6932 -225.408 158.914 69.0058 158.915 94.4586 GPRESSURE: 7278000 -124.17 79.8369 57.1482 61.875 -185.58 169.477 109.77 110.799 173.84 PRESSAVG: 7278000 -5.57164 6.15508 15.9159 6.15507 10.1442 23.8868 15.916 23.8868 -1.88694 GPRESSAVG: 7278000 -5.51917 6.01802 16.3016 5.78804 9.99415 24.1632 15.3197 23.1405 -1.84553 TIMING: 7278000 CPU: 19142.4, 0.00259562/step Wall: 19142.4, 0.00259562/step, 1.96258 hours remaining, 210.757812 MB of memory in use. ENERGY: 7278000 639.7845 1861.0135 1848.5273 115.4398 -212675.3667 17999.9499 0.0000 0.0000 34633.8632 -155576.7884 299.8280 -190210.6515 -155490.8992 299.7682 -77.7741 -45.3033 562721.9768 0.8952 0.8765 PRESSURE: 7279000 -56.1522 -15.6234 1.84421 -15.6231 -78.3542 143.013 1.84267 143.012 -49.6217 GPRESSURE: 7279000 14.9134 0.177797 -115.823 -94.3605 -73.573 -3.83521 48.2855 180.517 -19.3174 PRESSAVG: 7279000 -11.1442 -1.87062 -22.1688 -1.87062 1.9421 13.7774 -22.1688 13.7774 6.85859 GPRESSAVG: 7279000 -10.9193 -1.59939 -22.253 -2.06773 2.05794 13.1838 -22.1217 14.1986 6.77459 TIMING: 7279000 CPU: 19145, 0.0026024/step Wall: 19145, 0.0026024/step, 1.96698 hours remaining, 210.757812 MB of memory in use. ENERGY: 7279000 651.0290 1895.9743 1818.0037 127.5941 -212434.8935 17921.7934 0.0000 0.0000 34692.3938 -155328.1052 300.3347 -190020.4990 -155231.4216 299.5448 -61.3760 -25.9923 561699.2130 -0.7812 -0.6956 PRESSURE: 7280000 5.1675 4.49188 -59.4537 4.49191 8.49644 -51.9941 -59.4535 -51.9941 -140.321 GPRESSURE: 7280000 -7.10023 35.579 -37.2043 17.9072 5.88776 1.64581 -49.6363 -89.7036 -25.3937 PRESSAVG: 7280000 -25.0955 -28.1099 -37.7001 -28.1099 -2.5338 15.8398 -37.7002 15.8398 7.88219 GPRESSAVG: 7280000 -25.1577 -28.0243 -37.9194 -27.9519 -2.34561 16.5143 -37.1788 15.7564 7.58937 TIMING: 7280000 CPU: 19147.6, 0.00261002/step Wall: 19147.6, 0.00261002/step, 1.97201 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7280000 621.4320 1887.2408 1843.7190 105.9623 -212651.3225 18091.2740 0.0000 0.0000 34707.6346 -155394.0598 300.4667 -190101.6944 -155301.1642 300.1628 -42.2191 -8.8687 562499.4712 -6.5824 -6.6380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7280000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7280000 WRITING COORDINATES TO RESTART FILE AT STEP 7280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19151.8 LDB: ============== END OF LOAD BALANCING =============== 19151.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19151.8 LDB: ============= START OF LOAD BALANCING ============== 19152 LDB: Largest compute 5797 load 0.023903 is 19.8% of average load 0.120468 LDB: Average compute 0.001348 is 1.1% of average load 0.120468 LDB: TIME 19152.1 LOAD: AVG 0.120468 MAX 0.171786 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 19152.1 LOAD: AVG 0.120468 MAX 0.171786 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.805 MB LDB: TIME 19152.1 LOAD: AVG 0.120468 MAX 0.171786 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19152.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19152.1 PRESSURE: 7281000 -71.6751 39.0573 6.68561 39.0575 -24.6674 -141.777 6.68537 -141.776 -52.4139 GPRESSURE: 7281000 -79.2623 20.1251 55.4609 56.9488 -13.438 -151.486 -66.055 -92.8763 32.9953 PRESSAVG: 7281000 26.6329 -4.67878 -11.2605 -4.67883 4.84577 -16.3551 -11.2605 -16.3551 -28.7681 GPRESSAVG: 7281000 26.8562 -4.6963 -11.4717 -4.7811 4.73485 -16.5706 -11.4788 -16.4042 -28.7794 TIMING: 7281000 CPU: 19150.3, 0.00264093/step Wall: 19150.3, 0.00264093/step, 1.99464 hours remaining, 212.808594 MB of memory in use. ENERGY: 7281000 618.7191 1887.7430 1794.0009 112.6786 -212844.1171 18176.4065 0.0000 0.0000 34537.3653 -155717.2036 298.9926 -190254.5689 -155625.8643 299.8852 -49.5855 -19.9017 563377.9145 0.9035 0.9372 PRESSURE: 7282000 -60.8344 135.623 -26.3558 135.623 32.0546 -11.6894 -26.3556 -11.6903 -85.7729 GPRESSURE: 7282000 -26.2941 124.856 15.6347 106.699 -12.1226 -65.3521 -99.312 56.6562 28.3612 PRESSAVG: 7282000 -3.65029 7.2753 -12.4393 7.27529 0.132265 21.2973 -12.4392 21.2974 4.65911 GPRESSAVG: 7282000 -3.82977 7.41864 -12.1694 7.22023 0.10663 21.3488 -12.3679 21.6403 4.91214 TIMING: 7282000 CPU: 19152.9, 0.00260134/step Wall: 19152.9, 0.00260134/step, 1.96401 hours remaining, 212.808594 MB of memory in use. ENERGY: 7282000 652.7186 1907.4769 1814.6664 107.0485 -212718.2751 18021.2830 0.0000 0.0000 34382.6086 -155832.4730 297.6529 -190215.0816 -155733.1382 299.1867 -38.1842 -3.3518 560576.4147 0.3804 0.3963 PRESSURE: 7283000 -67.9779 60.4439 -9.7676 60.4443 49.0361 -65.5559 -9.76748 -65.5566 -42.2329 GPRESSURE: 7283000 -11.8564 68.877 -48.4348 21.9735 73.9573 -100.167 -119.069 -21.1442 -17.1273 PRESSAVG: 7283000 -2.01767 -25.757 2.40545 -25.757 -7.52239 2.50009 2.40543 2.50003 -15.3595 GPRESSAVG: 7283000 -1.82876 -25.6674 2.56904 -26.3506 -7.57757 2.3448 2.27867 2.35021 -15.4711 TIMING: 7283000 CPU: 19155.5, 0.0025966/step Wall: 19155.5, 0.0025966/step, 1.95971 hours remaining, 212.808594 MB of memory in use. ENERGY: 7283000 607.6351 1855.8356 1809.0356 114.3914 -212852.7041 18115.7630 0.0000 0.0000 34370.7452 -155979.2982 297.5502 -190350.0434 -155882.0373 298.8086 -20.3916 14.9912 563331.2186 -8.2999 -8.2925 PRESSURE: 7284000 -220.898 -50.8774 54.6419 -50.8761 -110.52 19.9145 54.6408 19.9134 -31.2006 GPRESSURE: 7284000 -145.7 -46.7105 77.5274 -10.8423 -114.776 18.2847 13.377 42.143 15.859 PRESSAVG: 7284000 17.6831 12.356 6.62677 12.356 13.6441 18.9847 6.62677 18.9846 -20.7638 GPRESSAVG: 7284000 17.8327 12.2394 6.11308 12.7595 13.4002 19.0857 6.46399 18.3928 -20.855 TIMING: 7284000 CPU: 19158.1, 0.00259914/step Wall: 19158.1, 0.00259914/step, 1.96091 hours remaining, 212.808594 MB of memory in use. ENERGY: 7284000 654.4787 1926.7702 1830.3119 111.6734 -213119.9567 18271.4303 0.0000 0.0000 34493.8419 -155831.4502 298.6158 -190325.2921 -155742.0000 298.8619 -120.8729 -81.5390 562635.3262 3.5212 3.4593 LDB: ============= START OF LOAD BALANCING ============== 19162.2 LDB: ============== END OF LOAD BALANCING =============== 19162.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19162.2 LDB: ============= START OF LOAD BALANCING ============== 19162.5 LDB: Largest compute 5798 load 0.023673 is 19.7% of average load 0.120422 LDB: Average compute 0.001351 is 1.1% of average load 0.120422 LDB: TIME 19162.5 LOAD: AVG 0.120422 MAX 0.172683 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.121 MB LDB: TIME 19162.5 LOAD: AVG 0.120422 MAX 0.172683 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.195 MB LDB: TIME 19162.5 LOAD: AVG 0.120422 MAX 0.172683 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19162.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19162.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7285000 WRITING COORDINATES TO RESTART FILE AT STEP 7285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7285000 -38.7635 84.6814 -78.967 84.681 -133.68 42.1701 -78.9671 42.1701 59.1151 GPRESSURE: 7285000 -27.6016 81.7518 -65.6459 52.6584 -94.3294 40.0956 -120.977 69.3771 106.781 PRESSAVG: 7285000 -42.0426 37.1701 -4.81382 37.1701 11.9575 9.71912 -4.81381 9.71915 37.6961 GPRESSAVG: 7285000 -42.25 36.9032 -4.40253 37.3892 11.9053 9.85022 -5.08345 9.59856 37.8647 TIMING: 7285000 CPU: 19160.9, 0.00279094/step Wall: 19160.9, 0.00279094/step, 2.10483 hours remaining, 209.636719 MB of memory in use. ENERGY: 7285000 689.2804 1831.6759 1849.7558 112.4981 -212797.0331 18245.0480 0.0000 0.0000 34401.5488 -155667.2261 297.8169 -190068.7748 -155578.8076 298.9692 -37.7761 -5.0500 562202.2220 2.5370 2.5067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7285000 PRESSURE: 7286000 117.19 -17.8984 126.848 -17.8995 325.17 147.927 126.848 147.928 180.425 GPRESSURE: 7286000 117.413 6.84261 130.817 -50.6736 373.553 114.687 168.809 117.429 231.495 PRESSAVG: 7286000 32.3656 2.70888 42.6735 2.70886 -15.2305 20.4405 42.6735 20.4405 -8.9079 GPRESSAVG: 7286000 32.15 2.65906 42.5869 2.43977 -15.1548 20.1903 42.5555 20.8752 -8.67973 TIMING: 7286000 CPU: 19163.5, 0.00260407/step Wall: 19163.5, 0.00260407/step, 1.96318 hours remaining, 209.636719 MB of memory in use. ENERGY: 7286000 640.7000 1844.4561 1828.1852 111.0707 -213636.8360 18582.5805 0.0000 0.0000 34748.2198 -155881.6237 300.8180 -190629.8435 -155784.7259 298.9770 207.5948 240.8204 562209.0755 2.7424 2.7718 PRESSURE: 7287000 5.10743 -25.6875 -94.0509 -25.6869 289.627 -96.6973 -94.0511 -96.6983 104.716 GPRESSURE: 7287000 55.0787 -61.3681 -62.9043 -87.1952 306.955 -77.184 -83.8206 -43.0665 136.258 PRESSAVG: 7287000 11.6099 4.21017 33.9907 4.21019 23.7715 22.9486 33.9907 22.9487 -7.39167 GPRESSAVG: 7287000 12.0102 4.57194 33.6792 4.01669 23.8372 23.0625 34.7313 23.0146 -7.72885 TIMING: 7287000 CPU: 19166.1, 0.00259587/step Wall: 19166.1, 0.00259587/step, 1.95627 hours remaining, 209.636719 MB of memory in use. ENERGY: 7287000 661.0919 1904.8883 1838.4265 107.7303 -213097.4761 18322.0920 0.0000 0.0000 34252.0431 -156011.2041 296.5226 -190263.2472 -155918.9102 298.4024 133.1501 166.0970 562081.3432 9.3299 9.3729 PRESSURE: 7288000 61.241 82.9261 79.9883 82.9262 -74.8821 127.218 79.9878 127.217 -58.8491 GPRESSURE: 7288000 105.513 136.15 41.5644 134.397 -61.9857 27.0424 34.7929 96.5747 -19.4889 PRESSAVG: 7288000 5.53351 -11.8771 8.17221 -11.877 -12.2878 -6.00117 8.17222 -6.00113 -1.20443 GPRESSAVG: 7288000 5.38903 -12.1343 8.21078 -11.379 -12.2595 -6.13945 7.54024 -6.32641 -1.14076 TIMING: 7288000 CPU: 19168.6, 0.00259629/step Wall: 19168.6, 0.00259629/step, 1.95587 hours remaining, 209.636719 MB of memory in use. ENERGY: 7288000 654.5978 1884.2484 1849.2071 103.4867 -213614.7857 18258.6279 0.0000 0.0000 34629.8999 -156234.7179 299.7937 -190864.6178 -156140.6668 298.5009 -24.1634 8.0127 561549.2640 -2.6529 -2.6704 LDB: ============= START OF LOAD BALANCING ============== 19172.8 LDB: ============== END OF LOAD BALANCING =============== 19172.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19172.8 LDB: ============= START OF LOAD BALANCING ============== 19173.1 LDB: Largest compute 5798 load 0.023876 is 19.8% of average load 0.120360 LDB: Average compute 0.001352 is 1.1% of average load 0.120360 LDB: TIME 19173.1 LOAD: AVG 0.12036 MAX 0.171176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.66 MB LDB: TIME 19173.1 LOAD: AVG 0.12036 MAX 0.171176 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.859 MB LDB: TIME 19173.1 LOAD: AVG 0.12036 MAX 0.171176 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19173.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19173.1 PRESSURE: 7289000 139.529 56.1811 26.5423 56.1822 2.01719 -111.193 26.5412 -111.194 62.1993 GPRESSURE: 7289000 132.553 -12.2019 88.7737 4.49653 1.55275 -78.4528 -35.7621 -89.0985 160.675 PRESSAVG: 7289000 -55.1801 20.4333 -23.87 20.4333 51.5737 -26.4669 -23.87 -26.4669 21.7896 GPRESSAVG: 7289000 -54.9134 20.2558 -23.7719 20.1227 51.3152 -26.1776 -23.9534 -26.5921 21.8979 TIMING: 7289000 CPU: 19171.3, 0.00261411/step Wall: 19171.3, 0.00261411/step, 1.96857 hours remaining, 210.613281 MB of memory in use. ENERGY: 7289000 660.2783 1858.3644 1815.5106 113.5709 -213175.2913 18313.0961 0.0000 0.0000 34666.7856 -155747.6855 300.1130 -190414.4711 -155659.3881 298.4906 67.9153 98.2605 560871.7492 6.0611 6.0999 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7290000 WRITING COORDINATES TO RESTART FILE AT STEP 7290000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7290000 -239.321 1.15447 112.262 1.15519 -141.221 96.5302 112.261 96.5308 102.587 GPRESSURE: 7290000 -162.453 -5.98135 102.409 -29.6178 -130.739 42.6599 226.885 128.212 115.513 PRESSAVG: 7290000 15.5591 -23.2075 26.1002 -23.2076 -24.7778 -12.9195 26.1002 -12.9195 15.1622 GPRESSAVG: 7290000 15.275 -23.4117 25.8706 -23.3012 -24.3805 -12.8545 26.5442 -13.0152 15.2144 TIMING: 7290000 CPU: 19173.9, 0.00264536/step Wall: 19173.9, 0.00264536/step, 1.99137 hours remaining, 210.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7290000 667.9962 1905.9934 1827.3516 113.4467 -212735.4562 18097.9160 0.0000 0.0000 34510.1024 -155612.6499 298.7566 -190122.7523 -155521.5223 298.9018 -92.6518 -59.2265 563203.2966 1.9812 2.0363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7290000 WRITING VELOCITIES TO RESTART FILE AT STEP 7290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7291000 -4.99637 140.958 -8.81922 140.959 -18.3502 -178.475 -8.81877 -178.476 68.1903 GPRESSURE: 7291000 30.3935 223.166 -77.5535 175.36 55.1651 -205.566 -48.6632 -120.293 58.4619 PRESSAVG: 7291000 9.80837 43.4054 -3.4806 43.4054 -28.4966 -25.3578 -3.48064 -25.3577 11.0575 GPRESSAVG: 7291000 10.0124 43.7462 -2.91352 43.1565 -28.534 -25.4985 -3.954 -25.3156 10.7684 TIMING: 7291000 CPU: 19176.5, 0.00261059/step Wall: 19176.5, 0.00261059/step, 1.96447 hours remaining, 210.613281 MB of memory in use. ENERGY: 7291000 633.7579 1876.4645 1844.6383 102.7533 -212756.2435 18096.4476 0.0000 0.0000 34830.6791 -155371.5028 301.5319 -190202.1819 -155265.4533 299.5977 14.9479 48.0068 560656.4373 -2.5436 -2.5844 PRESSURE: 7292000 19.8683 -168.239 187.228 -168.24 154.886 -25.8202 187.228 -25.8201 65.2969 GPRESSURE: 7292000 41.3302 -31.9456 202.041 -171.952 184.801 13.5173 134.106 -82.5949 105.447 PRESSAVG: 7292000 7.63765 17.8914 -14.5768 17.8914 -7.56742 -4.19981 -14.5768 -4.19987 -6.90419 GPRESSAVG: 7292000 7.60415 17.8861 -14.7351 18.0003 -7.70995 -4.21103 -14.0898 -4.16513 -6.54069 TIMING: 7292000 CPU: 19179.1, 0.00259682/step Wall: 19179.1, 0.00259682/step, 1.95339 hours remaining, 210.613281 MB of memory in use. ENERGY: 7292000 628.6076 1873.3748 1830.1779 114.4798 -213028.7148 18273.7975 0.0000 0.0000 34455.2819 -155852.9953 298.2820 -190308.2772 -155759.4862 299.9204 80.0171 110.5262 559873.4806 -2.2780 -2.2155 LDB: ============= START OF LOAD BALANCING ============== 19183.3 LDB: ============== END OF LOAD BALANCING =============== 19183.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19183.3 LDB: ============= START OF LOAD BALANCING ============== 19183.5 LDB: Largest compute 5798 load 0.022718 is 18.9% of average load 0.120392 LDB: Average compute 0.001351 is 1.1% of average load 0.120392 LDB: TIME 19183.5 LOAD: AVG 0.120392 MAX 0.171772 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 19183.5 LOAD: AVG 0.120392 MAX 0.171772 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: TIME 19183.5 LOAD: AVG 0.120392 MAX 0.171772 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: ============== END OF LOAD BALANCING =============== 19183.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19183.5 PRESSURE: 7293000 82.7978 -88.2739 -70.1751 -88.2751 -291.43 -173.513 -70.1748 -173.512 -85.3623 GPRESSURE: 7293000 119.122 -196.055 -119.016 21.2818 -239.929 -249.396 -86.9187 -153.205 -86.7684 PRESSAVG: 7293000 -3.22946 7.40059 17.1673 7.40061 1.81101 -0.855326 17.1673 -0.85527 -0.197155 GPRESSAVG: 7293000 -3.03031 7.23595 16.9096 7.07292 1.59485 -0.872647 16.8245 -0.929475 -0.317117 TIMING: 7293000 CPU: 19181.7, 0.00261885/step Wall: 19181.7, 0.00261885/step, 1.96923 hours remaining, 214.093750 MB of memory in use. ENERGY: 7293000 649.7144 1913.3968 1850.8627 109.5681 -212598.4976 17921.5637 0.0000 0.0000 34695.1034 -155458.2884 300.3582 -190153.3919 -155359.4521 299.4022 -97.9983 -69.1920 563122.3580 -0.5385 -0.5842 PRESSURE: 7294000 -204.771 -101.404 29.1535 -101.404 186.814 -45.9563 29.1531 -45.9553 -175.531 GPRESSURE: 7294000 -165.037 -128.049 -19.3012 -46.9096 221.442 -133.633 42.4954 -6.58579 -154.313 PRESSAVG: 7294000 30.8505 -20.3952 10.1254 -20.3952 14.8943 14.2198 10.1255 14.2198 -46.7123 GPRESSAVG: 7294000 30.7709 -21.0518 10.5151 -19.9202 14.8614 14.3989 9.61236 14.4855 -46.3799 TIMING: 7294000 CPU: 19184.3, 0.00260368/step Wall: 19184.3, 0.00260368/step, 1.9571 hours remaining, 214.164062 MB of memory in use. ENERGY: 7294000 683.6001 1912.2918 1833.4103 107.7933 -212998.1589 18205.4100 0.0000 0.0000 34612.2949 -155643.3585 299.6413 -190255.6534 -155546.4885 299.9260 -64.4959 -32.6361 562232.9688 -0.3225 -0.2492 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7295000 WRITING COORDINATES TO RESTART FILE AT STEP 7295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7295000 -201.616 49.3593 188.699 49.3576 117.232 109.634 188.7 109.634 104.079 GPRESSURE: 7295000 -141.173 -12.3286 207.57 118.864 167.466 128.571 149.379 6.24877 91.3727 PRESSAVG: 7295000 2.92241 -4.37741 -13.4981 -4.37744 23.404 17.6642 -13.4981 17.6642 -12.9051 GPRESSAVG: 7295000 2.97961 -3.85389 -13.4566 -4.59582 23.4576 17.3576 -13.1223 17.4782 -13.0743 TIMING: 7295000 CPU: 19187, 0.00262193/step Wall: 19187, 0.00262193/step, 1.97009 hours remaining, 214.218750 MB of memory in use. ENERGY: 7295000 617.9789 1918.6078 1825.7854 110.4428 -212671.0784 18099.0067 0.0000 0.0000 34719.1890 -155380.0678 300.5667 -190099.2568 -155278.1384 300.2404 6.5650 39.2218 563696.8568 4.4738 4.4543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7295000 PRESSURE: 7296000 -8.3802 60.8872 126.436 60.8871 24.1614 -85.1855 126.437 -85.1844 -205.761 GPRESSURE: 7296000 15.6806 76.4985 29.6409 40.3265 76.0346 -82.774 151.369 -20.5973 -193.617 PRESSAVG: 7296000 -13.3366 21.2769 23.014 21.2769 29.2209 21.4632 23.014 21.4632 8.56837 GPRESSAVG: 7296000 -13.5809 21.6195 23.0768 20.7971 29.2914 21.6112 22.6714 21.6932 8.5347 TIMING: 7296000 CPU: 19189.6, 0.00260825/step Wall: 19189.6, 0.00260825/step, 1.95909 hours remaining, 214.218750 MB of memory in use. ENERGY: 7296000 648.8187 1941.3577 1817.0971 112.8696 -212521.5708 18020.1352 0.0000 0.0000 34621.8518 -155359.4407 299.7240 -189981.2925 -155265.2628 300.1062 -63.3265 -33.9674 564368.0391 8.1509 8.0817 LDB: ============= START OF LOAD BALANCING ============== 19193.7 LDB: ============== END OF LOAD BALANCING =============== 19193.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19193.7 LDB: ============= START OF LOAD BALANCING ============== 19194 LDB: Largest compute 5798 load 0.024350 is 20.2% of average load 0.120376 LDB: Average compute 0.001357 is 1.1% of average load 0.120376 LDB: TIME 19194 LOAD: AVG 0.120376 MAX 0.172032 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.336 MB LDB: TIME 19194 LOAD: AVG 0.120376 MAX 0.172032 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: TIME 19194 LOAD: AVG 0.120376 MAX 0.172032 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19194 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19194 PRESSURE: 7297000 73.9663 119.025 152.776 119.025 -112.813 316.89 152.777 316.891 322.833 GPRESSURE: 7297000 96.7201 56.7527 93.8143 66.6392 -32.4357 310.184 156.331 295.268 315.758 PRESSAVG: 7297000 -12.4151 2.46401 -27.1106 2.46399 24.8608 2.07344 -27.1106 2.07345 -26.6749 GPRESSAVG: 7297000 -12.3551 2.18842 -27.0409 2.52484 24.8802 2.58158 -26.7661 1.76984 -26.821 TIMING: 7297000 CPU: 19192.2, 0.00261187/step Wall: 19192.2, 0.00261187/step, 1.96108 hours remaining, 211.128906 MB of memory in use. ENERGY: 7297000 618.2789 1904.5753 1810.7819 110.4226 -212597.7462 18221.2834 0.0000 0.0000 34636.1454 -155296.2587 299.8478 -189932.4041 -155201.0110 300.4554 94.6620 126.6808 563431.2018 -4.7431 -4.7653 PRESSURE: 7298000 -34.0547 168.788 -93.6168 168.788 43.0604 -28.8217 -93.6156 -28.8223 117.243 GPRESSURE: 7298000 -19.8537 208.429 -44.6157 159.785 68.7129 -28.8117 -204.244 -26.7445 184.771 PRESSAVG: 7298000 43.0847 -26.6105 1.04442 -26.6105 -15.4113 -3.76121 1.0444 -3.76121 -5.70297 GPRESSAVG: 7298000 43.241 -26.6035 0.961786 -26.666 -15.4217 -3.68524 1.05096 -4.14289 -5.84747 TIMING: 7298000 CPU: 19194.8, 0.00259574/step Wall: 19194.8, 0.00259574/step, 1.94825 hours remaining, 211.128906 MB of memory in use. ENERGY: 7298000 619.0457 1866.9912 1798.7065 118.0898 -212447.5964 18008.2524 0.0000 0.0000 34329.5352 -155706.9757 297.1934 -190036.5108 -155616.3372 299.4043 42.0830 77.8767 562470.8366 7.3235 7.3240 PRESSURE: 7299000 56.1985 -54.4311 -82.4597 -54.4325 -15.5005 -103.471 -82.4598 -103.47 97.4705 GPRESSURE: 7299000 98.1626 -106.801 4.3891 -8.77261 42.7494 -94.885 -104.94 -85.224 89.5731 PRESSAVG: 7299000 6.41653 4.65002 -19.4995 4.64999 -6.53657 18.0151 -19.4995 18.0151 -1.55235 GPRESSAVG: 7299000 6.28073 4.37345 -19.2992 4.68428 -6.27676 17.9882 -19.8446 18.3208 -1.5993 TIMING: 7299000 CPU: 19197.4, 0.00259789/step Wall: 19197.4, 0.00259789/step, 1.94914 hours remaining, 211.128906 MB of memory in use. ENERGY: 7299000 673.2102 1933.8985 1835.6636 93.9488 -213141.6477 18328.2910 0.0000 0.0000 34672.0979 -155604.5376 300.1590 -190276.6355 -155507.3728 299.3012 46.0562 76.8283 563649.5705 -0.5575 -0.5318 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7300000 WRITING COORDINATES TO RESTART FILE AT STEP 7300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7300000 62.547 -33.9943 -99.4077 -33.9953 -173.669 -194.656 -99.4077 -194.655 150.665 GPRESSURE: 7300000 74.4831 -74.157 -81.4673 20.7434 -106.892 -103.756 -97.5079 -184.162 178.609 PRESSAVG: 7300000 12.5435 5.93279 -15.5732 5.93277 -32.5599 -18.8137 -15.5733 -18.8138 29.2173 GPRESSAVG: 7300000 12.3965 6.49786 -15.5596 5.93656 -32.7461 -18.704 -15.891 -19.3073 29.4554 TIMING: 7300000 CPU: 19200, 0.00265611/step Wall: 19200, 0.00265611/step, 1.99208 hours remaining, 211.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7300000 654.6553 1892.5402 1835.1692 120.5090 -213187.1664 18323.8647 0.0000 0.0000 34508.3318 -155852.0961 298.7413 -190360.4279 -155761.7734 299.2263 13.1811 48.7333 561949.7605 3.0670 3.0353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300000 WRITING VELOCITIES TO RESTART FILE AT STEP 7300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19204.2 LDB: ============== END OF LOAD BALANCING =============== 19204.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19204.2 LDB: ============= START OF LOAD BALANCING ============== 19204.4 LDB: Largest compute 5797 load 0.024632 is 20.5% of average load 0.120374 LDB: Average compute 0.001350 is 1.1% of average load 0.120374 LDB: TIME 19204.4 LOAD: AVG 0.120374 MAX 0.171378 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.188 MB LDB: TIME 19204.4 LOAD: AVG 0.120374 MAX 0.171378 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: TIME 19204.4 LOAD: AVG 0.120374 MAX 0.171378 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19204.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19204.5 PRESSURE: 7301000 -43.1557 -114.042 74.281 -114.042 -128.51 -35.4207 74.2813 -35.4217 -255.35 GPRESSURE: 7301000 1.83836 -52.5749 163.63 -147.689 -80.6287 -63.8442 79.0174 -47.1184 -246.767 PRESSAVG: 7301000 11.1888 0.770896 -2.36213 0.770853 4.70139 2.81911 -2.36215 2.81917 -8.13276 GPRESSAVG: 7301000 11.4315 0.955894 -2.5434 0.336348 4.51394 2.37699 -1.76528 3.43986 -8.27213 TIMING: 7301000 CPU: 19202.7, 0.00262495/step Wall: 19202.7, 0.00262495/step, 1.96798 hours remaining, 210.726562 MB of memory in use. ENERGY: 7301000 654.6466 1905.6547 1846.9630 101.5077 -212925.1977 18048.3777 0.0000 0.0000 34693.3353 -155674.7128 300.3429 -190368.0481 -155571.9078 299.6728 -142.3386 -108.5190 561451.6324 2.5858 2.5578 PRESSURE: 7302000 19.8674 37.7925 -25.6302 37.7921 60.559 43.0151 -25.6296 43.0151 -269.995 GPRESSURE: 7302000 126.78 68.7776 -12.8759 35.5928 54.6539 13.4116 54.1581 99.2443 -283.317 PRESSAVG: 7302000 62.0686 -0.357881 -19.7613 -0.35788 -43.0909 -10.0593 -19.7613 -10.0593 -23.9463 GPRESSAVG: 7302000 62.0347 -0.516746 -19.589 0.0761895 -43.1151 -9.91562 -20.0594 -10.1241 -23.8717 TIMING: 7302000 CPU: 19205.3, 0.00260477/step Wall: 19205.3, 0.00260477/step, 1.95213 hours remaining, 210.929688 MB of memory in use. ENERGY: 7302000 644.4664 1897.0292 1851.6766 104.8958 -212810.5440 17963.6049 0.0000 0.0000 34524.5119 -155824.3592 298.8814 -190348.8711 -155722.3210 298.6766 -63.1896 -33.9611 562928.8936 -1.6562 -1.6507 PRESSURE: 7303000 33.6039 75.2709 -3.07627 75.2723 -95.116 114.181 -3.07586 114.18 218.594 GPRESSURE: 7303000 99.0989 153.107 40.2612 70.6461 -97.0589 157.038 47.2666 79.578 252.36 PRESSAVG: 7303000 -13.2687 -4.24322 1.55593 -4.24323 -1.18518 25.9736 1.55593 25.9735 14.2181 GPRESSAVG: 7303000 -13.3262 -4.26203 1.39167 -4.52447 -1.04564 25.8373 2.10989 25.7878 14.3023 TIMING: 7303000 CPU: 19207.9, 0.00260247/step Wall: 19207.9, 0.00260247/step, 1.94969 hours remaining, 210.929688 MB of memory in use. ENERGY: 7303000 624.5958 1902.2671 1848.4118 107.9360 -212942.3222 18286.3655 0.0000 0.0000 34502.0023 -155670.7437 298.6865 -190172.7459 -155578.5516 298.9428 52.3605 84.7999 562318.6174 -0.0786 -0.0232 PRESSURE: 7304000 55.7696 -75.2819 -141.805 -75.2816 -77.9762 11.3066 -141.805 11.3078 -109.605 GPRESSURE: 7304000 114.701 -99.9758 -132.024 -60.059 -114.378 44.9411 -16.9045 47.404 -45.6685 PRESSAVG: 7304000 45.6475 3.06679 10.1244 3.06681 -37.2981 -13.1763 10.1244 -13.1763 -10.8615 GPRESSAVG: 7304000 45.6697 3.26998 10.0486 3.03393 -37.1183 -13.7463 9.94273 -12.722 -11.1179 TIMING: 7304000 CPU: 19210.5, 0.00260453/step Wall: 19210.5, 0.00260453/step, 1.95051 hours remaining, 210.929688 MB of memory in use. ENERGY: 7304000 636.7755 1871.0184 1806.1623 103.7944 -212304.2077 18045.1456 0.0000 0.0000 34653.5780 -155187.7335 299.9987 -189841.3115 -155094.3680 300.3822 -43.9374 -15.1150 563015.3714 -0.8374 -0.8555 LDB: ============= START OF LOAD BALANCING ============== 19214.6 LDB: ============== END OF LOAD BALANCING =============== 19214.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19214.6 LDB: ============= START OF LOAD BALANCING ============== 19214.9 LDB: Largest compute 5797 load 0.024433 is 20.3% of average load 0.120375 LDB: Average compute 0.001351 is 1.1% of average load 0.120375 LDB: TIME 19214.9 LOAD: AVG 0.120375 MAX 0.1719 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.527 MB LDB: TIME 19214.9 LOAD: AVG 0.120375 MAX 0.1719 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.598 MB LDB: TIME 19214.9 LOAD: AVG 0.120375 MAX 0.1719 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19214.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19214.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7305000 WRITING COORDINATES TO RESTART FILE AT STEP 7305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7305000 211.308 44.7561 13.9979 44.7567 -177.695 -21.8738 13.9976 -21.8741 -65.1703 GPRESSURE: 7305000 217.507 -12.4687 120.794 75.3345 -74.0537 6.88849 -4.76271 -134.907 -68.3842 PRESSAVG: 7305000 37.5521 8.42128 3.7229 8.42124 -29.4688 14.9612 3.72292 14.9612 10.769 GPRESSAVG: 7305000 37.4935 8.33793 3.71832 8.28821 -29.4344 15.1858 4.1885 14.6593 10.8039 TIMING: 7305000 CPU: 19213.1, 0.00265376/step Wall: 19213.1, 0.00265376/step, 1.98664 hours remaining, 210.601562 MB of memory in use. ENERGY: 7305000 651.2778 1909.9917 1787.4205 99.3559 -212760.7794 18169.3771 0.0000 0.0000 34696.6151 -155446.7413 300.3713 -190143.3564 -155357.6612 300.6002 -10.5189 25.0229 562083.8094 6.2841 6.2877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7305000 PRESSURE: 7306000 80.7695 111.714 61.2734 111.714 -120.698 -13.5095 61.2721 -13.5088 -30.2804 GPRESSURE: 7306000 81.2951 94.2442 29.3448 91.6438 -75.7976 -34.9734 134.804 -31.7619 27.7908 PRESSAVG: 7306000 35.6257 -8.21571 3.07507 -8.21563 -42.3525 13.4592 3.07505 13.4592 7.48168 GPRESSAVG: 7306000 35.536 -8.01484 3.4294 -7.63004 -42.5799 13.2597 3.05377 13.6419 7.75433 TIMING: 7306000 CPU: 19215.7, 0.00261506/step Wall: 19215.7, 0.00261506/step, 1.95693 hours remaining, 210.601562 MB of memory in use. ENERGY: 7306000 632.4678 1884.3149 1801.9577 96.0453 -212962.4207 18179.9276 0.0000 0.0000 34554.3483 -155813.3592 299.1396 -190367.7074 -155725.0858 299.5346 -23.4031 11.0961 561808.4493 0.2516 0.2368 PRESSURE: 7307000 -37.711 -193.926 16.8691 -193.926 -35.9879 -22.2179 16.8689 -22.2188 -49.9958 GPRESSURE: 7307000 -44.723 -212.24 71.6675 -218.443 -6.82044 62.5305 18.1526 -59.1207 21.1488 PRESSAVG: 7307000 22.8008 0.516103 -12.5569 0.516124 -58.9232 14.8467 -12.5569 14.8467 45.6713 GPRESSAVG: 7307000 22.8979 0.0996426 -12.9828 0.643482 -58.8378 15.2851 -12.5782 14.1605 45.618 TIMING: 7307000 CPU: 19218.3, 0.00260742/step Wall: 19218.3, 0.00260742/step, 1.9505 hours remaining, 210.601562 MB of memory in use. ENERGY: 7307000 623.6046 1797.9931 1824.9962 109.9841 -212961.0031 18204.5237 0.0000 0.0000 34453.0781 -155946.8232 298.2629 -190399.9013 -155849.5231 298.7809 -41.2316 -10.1316 562278.3376 3.1830 3.2260 PRESSURE: 7308000 -132.634 -0.308536 -90.6883 -0.308541 -13.7256 117.561 -90.6895 117.56 -64.7165 GPRESSURE: 7308000 -91.718 -13.0603 -87.3104 34.3555 45.8963 169.561 -124.689 65.4431 -65.2891 PRESSAVG: 7308000 31.1302 -10.742 -7.02697 -10.742 2.65855 14.7575 -7.02697 14.7576 -4.90559 GPRESSAVG: 7308000 31.1307 -9.86208 -5.89506 -11.2318 2.59808 14.5829 -7.12962 14.9864 -4.84308 TIMING: 7308000 CPU: 19220.9, 0.00260681/step Wall: 19220.9, 0.00260681/step, 1.94932 hours remaining, 210.601562 MB of memory in use. ENERGY: 7308000 637.3143 1864.9287 1822.5050 94.1012 -213011.5596 18108.6560 0.0000 0.0000 34507.8289 -155976.2256 298.7369 -190484.0545 -155886.2015 298.2243 -70.3587 -37.0370 562337.1354 9.6277 9.6286 LDB: ============= START OF LOAD BALANCING ============== 19225.1 LDB: ============== END OF LOAD BALANCING =============== 19225.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19225.1 LDB: ============= START OF LOAD BALANCING ============== 19225.4 LDB: Largest compute 5797 load 0.025005 is 20.8% of average load 0.120443 LDB: Average compute 0.001355 is 1.1% of average load 0.120443 LDB: TIME 19225.4 LOAD: AVG 0.120443 MAX 0.174636 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.469 MB LDB: TIME 19225.4 LOAD: AVG 0.120443 MAX 0.174636 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.672 MB LDB: TIME 19225.4 LOAD: AVG 0.120443 MAX 0.174636 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.672 MB LDB: ============== END OF LOAD BALANCING =============== 19225.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19225.4 PRESSURE: 7309000 -230.488 103.012 -42.6438 103.012 -295.48 26.8239 -42.6433 26.8225 -433.337 GPRESSURE: 7309000 -233.251 52.9091 -10.0337 114.081 -232.556 153.34 -89.7173 -24.8291 -378.141 PRESSAVG: 7309000 -4.3548 11.8773 3.8638 11.8773 -10.132 9.64135 3.8638 9.64131 -3.26119 GPRESSAVG: 7309000 -4.41351 11.2729 3.24154 11.9238 -10.2475 9.81833 4.0381 9.61304 -2.99869 TIMING: 7309000 CPU: 19223.6, 0.00262323/step Wall: 19223.6, 0.00262323/step, 1.96086 hours remaining, 212.472656 MB of memory in use. ENERGY: 7309000 667.4444 1924.1872 1845.5164 111.4235 -212596.3667 17768.8585 0.0000 0.0000 34589.3350 -155689.6017 299.4425 -190278.9367 -155596.5696 298.8198 -319.7681 -281.3159 562219.9160 -5.9160 -5.8866 PRESSURE: 7310000 -178.018 68.0268 -25.2891 68.0259 119.143 -143.711 -25.291 -143.711 -58.083 GPRESSURE: 7310000 -179.444 136.618 -31.2118 53.9895 136.818 -76.6024 10.998 -159.308 17.9928 PRESSAVG: 7310000 -6.82041 1.41204 -1.05297 1.41204 -15.3806 11.2464 -1.05297 11.2464 18.3634 GPRESSAVG: 7310000 -6.74671 2.05726 -0.941128 1.51669 -15.2788 10.4636 -0.979137 11.9661 18.2445 TIMING: 7310000 CPU: 19226.2, 0.00260738/step Wall: 19226.2, 0.00260738/step, 1.9483 hours remaining, 212.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7310000 628.6305 1886.5882 1829.0832 117.3132 -213007.2919 18209.2929 0.0000 0.0000 34479.5715 -155856.8125 298.4923 -190336.3840 -155760.3981 299.4873 -38.9861 -8.2110 561242.6565 -1.2792 -1.2604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7310000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7310000 WRITING COORDINATES TO RESTART FILE AT STEP 7310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7311000 206.289 83.8535 -21.9011 83.8524 179.946 -137.813 -21.9021 -137.814 -106.78 GPRESSURE: 7311000 217.813 73.2234 -8.49755 117.87 196.22 -149.458 -88.5383 -91.8309 -45.6211 PRESSAVG: 7311000 -38.8993 -9.32277 -16.7964 -9.32274 22.5558 -3.74001 -16.7964 -3.74004 13.5467 GPRESSAVG: 7311000 -38.9481 -9.8499 -16.9842 -9.47403 22.4904 -3.78703 -17.2757 -4.10397 13.8121 TIMING: 7311000 CPU: 19228.8, 0.00262687/step Wall: 19228.8, 0.00262687/step, 1.96213 hours remaining, 213.058594 MB of memory in use. ENERGY: 7311000 629.7742 1883.7470 1835.0692 97.8846 -212796.1082 18163.5474 0.0000 0.0000 34684.6060 -155501.4797 300.2673 -190186.0858 -155406.0287 299.8713 93.1517 122.8041 563371.1975 -0.9323 -0.8819 PRESSURE: 7312000 23.9078 21.5441 43.1483 21.5447 -38.1859 90.8749 43.1482 90.8736 105.358 GPRESSURE: 7312000 46.0908 -62.6572 16.4338 49.129 -28.0417 144.601 114.205 87.0551 175.029 PRESSAVG: 7312000 33.2219 -3.43324 -6.5099 -3.43319 -10.2225 6.51732 -6.5099 6.51737 -14.0749 GPRESSAVG: 7312000 33.4627 -3.77554 -6.35605 -2.91649 -10.2338 6.97648 -6.03687 6.49872 -13.986 TIMING: 7312000 CPU: 19231.4, 0.00261511/step Wall: 19231.4, 0.00261511/step, 1.95262 hours remaining, 213.058594 MB of memory in use. ENERGY: 7312000 629.4411 1914.2264 1815.8291 103.2496 -213068.3818 18321.1253 0.0000 0.0000 34800.0768 -155484.4335 301.2669 -190284.5103 -155388.1640 299.6211 30.3601 64.3593 562622.8953 2.9748 3.0810 LDB: ============= START OF LOAD BALANCING ============== 19235.6 LDB: ============== END OF LOAD BALANCING =============== 19235.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19235.6 LDB: ============= START OF LOAD BALANCING ============== 19235.8 LDB: Largest compute 5798 load 0.023981 is 19.9% of average load 0.120377 LDB: Average compute 0.001348 is 1.1% of average load 0.120377 LDB: TIME 19235.8 LOAD: AVG 0.120377 MAX 0.173085 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.977 MB LDB: TIME 19235.8 LOAD: AVG 0.120377 MAX 0.173085 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.98 MB LDB: TIME 19235.8 LOAD: AVG 0.120377 MAX 0.173085 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.98 MB LDB: ============== END OF LOAD BALANCING =============== 19235.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19235.8 PRESSURE: 7313000 6.29787 -69.9844 148.593 -69.9848 237.068 -109.453 148.593 -109.451 172.835 GPRESSURE: 7313000 22.7283 -43.0504 114.445 -119.556 266.351 -105.344 197.178 -66.844 235.62 PRESSAVG: 7313000 -7.67104 16.7726 17.7751 16.7726 -7.25906 -2.11036 17.7751 -2.11034 21.7601 GPRESSAVG: 7313000 -7.84477 17.0931 17.7224 16.3993 -7.05247 -2.07841 17.6731 -2.32068 21.6625 TIMING: 7313000 CPU: 19234, 0.00261638/step Wall: 19234, 0.00261638/step, 1.95284 hours remaining, 211.261719 MB of memory in use. ENERGY: 7313000 708.7818 1955.8417 1815.0082 108.7697 -213114.5948 18425.2495 0.0000 0.0000 34516.8542 -155584.0895 298.8151 -190100.9438 -155498.4396 299.8592 138.7337 174.8996 561942.9635 2.2767 2.2551 PRESSURE: 7314000 -128.486 -157.907 -41.2773 -157.907 -184.807 -103.056 -41.278 -103.056 -209.786 GPRESSURE: 7314000 -82.0757 -154.332 -66.3638 -199.456 -122.844 -184.679 -18.8353 -29.646 -228.579 PRESSAVG: 7314000 -15.1278 -16.4299 -3.22307 -16.4299 -6.90542 17.5461 -3.22305 17.5461 0.252765 GPRESSAVG: 7314000 -15.0938 -16.7781 -3.31383 -16.1498 -7.23154 17.1654 -3.25425 17.7331 0.396526 TIMING: 7314000 CPU: 19236.6, 0.00260538/step Wall: 19236.6, 0.00260538/step, 1.9439 hours remaining, 211.261719 MB of memory in use. ENERGY: 7314000 651.3929 1913.6947 1826.9274 116.6668 -212436.3363 17754.6215 0.0000 0.0000 34562.8069 -155610.2261 299.2129 -190173.0331 -155518.1067 299.5182 -174.3600 -144.4997 562029.8081 -7.2602 -7.3096 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7315000 WRITING COORDINATES TO RESTART FILE AT STEP 7315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7315000 -44.0799 -55.8714 82.2287 -55.8713 123.88 109.01 82.2286 109.009 13.3979 GPRESSURE: 7315000 -13.5932 14.3304 118.518 -63.8768 199.249 135.65 37.502 148.623 3.21445 PRESSAVG: 7315000 19.66 -1.84167 -11.0528 -1.84164 -8.43881 25.4419 -11.0528 25.442 -21.0648 GPRESSAVG: 7315000 19.881 -1.77422 -11.2404 -2.15567 -8.22102 25.8256 -10.7985 25.048 -21.6169 TIMING: 7315000 CPU: 19240.1, 0.00347508/step Wall: 19240.1, 0.00347508/step, 2.59183 hours remaining, 211.261719 MB of memory in use. ENERGY: 7315000 612.7162 1890.4164 1805.2880 116.6669 -213341.0105 18381.1993 0.0000 0.0000 34624.7187 -155910.0050 299.7489 -190534.7237 -155813.1461 299.2464 31.0661 62.9566 560840.1005 -3.2812 -3.3190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7315000 PRESSURE: 7316000 128.354 -40.0948 116.582 -40.0949 -102.723 -85.1694 116.583 -85.1701 132.838 GPRESSURE: 7316000 135.712 -51.4897 187.366 20.6992 -31.8252 -54.6765 70.1032 -101.269 137.482 PRESSAVG: 7316000 9.13719 26.8744 -24.3388 26.8744 10.344 -2.75308 -24.3388 -2.75304 -3.46521 GPRESSAVG: 7316000 8.84433 26.9028 -24.3598 26.8028 10.7002 -2.65739 -24.0342 -2.41693 -3.28075 TIMING: 7316000 CPU: 19242.7, 0.00262737/step Wall: 19242.7, 0.00262737/step, 1.95885 hours remaining, 211.261719 MB of memory in use. ENERGY: 7316000 638.7716 1915.1154 1838.0526 111.6820 -213222.2239 18248.3644 0.0000 0.0000 34709.3374 -155760.9004 300.4814 -190470.2378 -155666.5300 298.4987 52.8229 80.4563 562141.4084 5.3387 5.4212 LDB: ============= START OF LOAD BALANCING ============== 19246.9 LDB: ============== END OF LOAD BALANCING =============== 19246.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19246.9 LDB: ============= START OF LOAD BALANCING ============== 19247.2 LDB: Largest compute 5798 load 0.024226 is 20.1% of average load 0.120348 LDB: Average compute 0.001353 is 1.1% of average load 0.120348 LDB: TIME 19247.2 LOAD: AVG 0.120348 MAX 0.172664 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 19247.2 LOAD: AVG 0.120348 MAX 0.172664 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 19247.2 LOAD: AVG 0.120348 MAX 0.172664 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: ============== END OF LOAD BALANCING =============== 19247.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19247.2 PRESSURE: 7317000 -311.463 50.8749 43.3119 50.8741 -229.537 -15.9213 43.3118 -15.9193 -62.7965 GPRESSURE: 7317000 -298.064 77.9077 60.4165 52.8076 -161.861 28.4758 93.554 -60.0077 -38.7289 PRESSAVG: 7317000 13.1078 -0.443293 -6.31884 -0.44333 -7.50091 -12.1238 -6.31884 -12.1238 7.5552 GPRESSAVG: 7317000 13.3999 -0.0894569 -6.01601 -0.227123 -7.49479 -12.185 -6.96982 -12.3379 7.51935 TIMING: 7317000 CPU: 19245.4, 0.00262682/step Wall: 19245.4, 0.00262682/step, 1.95771 hours remaining, 212.226562 MB of memory in use. ENERGY: 7317000 670.2729 1865.8912 1834.3412 105.1264 -213059.0218 18058.3673 0.0000 0.0000 34701.1092 -155823.9136 300.4102 -190525.0228 -155719.6786 298.8165 -201.2657 -166.2178 562253.3556 4.3874 4.4748 PRESSURE: 7318000 90.9884 -145.128 -164.582 -145.129 -201.553 111.024 -164.582 111.024 49.2516 GPRESSURE: 7318000 72.6827 -128.122 -118.925 -74.5952 -159.752 78.2814 -140.149 97.5881 124.955 PRESSAVG: 7318000 6.03492 5.97601 -13.8333 5.976 11.0957 -17.5142 -13.8333 -17.5142 11.9915 GPRESSAVG: 7318000 6.11285 5.57448 -13.9912 5.79523 11.3884 -17.8181 -14.0079 -17.68 11.8741 TIMING: 7318000 CPU: 19248, 0.00260594/step Wall: 19248, 0.00260594/step, 1.94142 hours remaining, 212.226562 MB of memory in use. ENERGY: 7318000 623.5449 1924.6977 1834.5636 118.2970 -213039.5137 18194.9337 0.0000 0.0000 34608.7417 -155734.7351 299.6105 -190343.4768 -155642.3622 299.3735 -20.4377 12.6287 561726.6456 9.7074 9.7918 PRESSURE: 7319000 -51.2245 9.14031 -72.8842 9.14014 3.05791 -18.0066 -72.8849 -18.0053 -46.106 GPRESSURE: 7319000 23.5284 -6.64731 -88.4354 9.76574 22.9838 1.69824 -144.532 -74.2434 -19.1417 PRESSAVG: 7319000 -22.184 0.974465 -7.38298 0.974403 2.38872 -8.24493 -7.38298 -8.24496 27.4582 GPRESSAVG: 7319000 -22.1093 0.934054 -7.1566 0.944756 2.25959 -8.11847 -7.01935 -7.95131 27.5743 TIMING: 7319000 CPU: 19250.6, 0.00260708/step Wall: 19250.6, 0.00260708/step, 1.94155 hours remaining, 212.226562 MB of memory in use. ENERGY: 7319000 617.9739 1899.7904 1832.0730 111.1974 -212902.1942 18034.7878 0.0000 0.0000 34912.8606 -155493.5110 302.2433 -190406.3716 -155382.9500 299.8372 -31.4242 9.1235 563553.3873 2.5543 2.5748 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7320000 WRITING COORDINATES TO RESTART FILE AT STEP 7320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7320000 158.281 -20.4583 205.62 -20.4583 21.3786 -1.87675 205.62 -1.87618 -20.5167 GPRESSURE: 7320000 142.48 -146.402 259.783 8.74018 51.78 98.0437 174.562 -4.08371 63.4114 PRESSAVG: 7320000 0.885459 -21.1547 18.6007 -21.1548 24.9971 -15.765 18.6007 -15.765 -22.7952 GPRESSAVG: 7320000 0.825664 -21.1426 18.6623 -21.3798 24.9486 -15.6092 18.532 -15.9805 -22.6429 TIMING: 7320000 CPU: 19253.2, 0.00264238/step Wall: 19253.2, 0.00264238/step, 1.9671 hours remaining, 212.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7320000 684.1961 1860.4503 1857.1887 107.8451 -212846.8307 18260.1979 0.0000 0.0000 34619.3096 -155457.6429 299.7020 -190076.9525 -155362.5928 300.3362 53.0477 85.8905 561289.6502 1.0291 1.0438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7320000 LDB: ============= START OF LOAD BALANCING ============== 19257.4 LDB: ============== END OF LOAD BALANCING =============== 19257.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19257.4 LDB: ============= START OF LOAD BALANCING ============== 19257.6 LDB: Largest compute 5797 load 0.024057 is 20.0% of average load 0.120444 LDB: Average compute 0.001348 is 1.1% of average load 0.120444 LDB: TIME 19257.6 LOAD: AVG 0.120444 MAX 0.172881 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.062 MB LDB: TIME 19257.6 LOAD: AVG 0.120444 MAX 0.172881 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.062 MB LDB: TIME 19257.6 LOAD: AVG 0.120444 MAX 0.172881 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19257.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19257.6 PRESSURE: 7321000 -36.3101 101.943 197.453 101.942 -158.69 -58.9703 197.453 -58.969 93.2282 GPRESSURE: 7321000 13.1604 240.685 165.197 12.9053 -122.085 -27.9088 256.832 -58.2336 103.177 PRESSAVG: 7321000 -9.09508 -0.477645 16.2922 -0.477661 -7.60922 -15.4468 16.2922 -15.4467 15.5325 GPRESSAVG: 7321000 -8.77292 -0.382882 16.229 -0.57553 -7.48063 -15.1155 16.4387 -15.3557 15.309 TIMING: 7321000 CPU: 19255.8, 0.00262035/step Wall: 19255.8, 0.00262035/step, 1.94998 hours remaining, 213.843750 MB of memory in use. ENERGY: 7321000 657.4727 1917.3819 1823.0032 115.7995 -212476.1082 18023.7798 0.0000 0.0000 34501.9152 -155436.7559 298.6857 -189938.6711 -155347.3951 300.0239 -33.9240 -1.9156 563120.7429 -0.3906 -0.3148 PRESSURE: 7322000 188.899 75.7565 -100.377 75.7564 308.093 -66.455 -100.378 -66.4556 105.354 GPRESSURE: 7322000 229.704 61.2982 -98.8324 49.449 330.706 -138.515 -46.5479 61.7608 134.214 PRESSAVG: 7322000 10.4659 8.8436 9.42451 8.84359 22.1456 -16.5152 9.42453 -16.5152 -18.2804 GPRESSAVG: 7322000 10.6391 8.68247 9.39643 9.42597 21.6451 -16.7382 9.4961 -16.4374 -18.1098 TIMING: 7322000 CPU: 19258.5, 0.00260435/step Wall: 19258.5, 0.00260435/step, 1.93735 hours remaining, 213.984375 MB of memory in use. ENERGY: 7322000 665.3288 1839.2393 1826.6644 104.4564 -212985.0791 18362.4867 0.0000 0.0000 34730.2017 -155456.7017 300.6620 -190186.9034 -155365.4793 299.8456 200.7822 231.5415 560463.8726 4.7770 4.7248 PRESSURE: 7323000 -311.262 -172.254 26.5514 -172.253 56.575 -93.7511 26.5521 -93.7527 -117.623 GPRESSURE: 7323000 -303.827 -158.933 -20.3714 -189.769 142.658 -120.987 36.9143 -133.314 -110.96 PRESSAVG: 7323000 -7.23528 16.3944 -7.33037 16.3945 39.4646 32.0037 -7.33036 32.0037 -26.9614 GPRESSAVG: 7323000 -7.46994 16.4461 -7.0844 16.1637 39.3392 31.8766 -6.87789 31.9211 -26.8491 TIMING: 7323000 CPU: 19261.1, 0.0026026/step Wall: 19261.1, 0.0026026/step, 1.93532 hours remaining, 213.984375 MB of memory in use. ENERGY: 7323000 643.9835 1830.8452 1833.0566 123.3649 -212652.7646 17996.1248 0.0000 0.0000 34424.3557 -155801.0339 298.0143 -190225.3896 -155698.9992 299.6021 -124.1032 -90.7094 563572.4321 1.7560 1.6734 PRESSURE: 7324000 -178.393 42.551 84.2218 42.5511 62.5523 20.8885 84.2207 20.8881 172.308 GPRESSURE: 7324000 -111.005 -20.3309 134.496 63.1937 95.3849 35.2312 73.521 92.7088 187.06 PRESSAVG: 7324000 -27.1338 43.3628 19.6966 43.3628 32.6322 -14.0816 19.6965 -14.0816 2.74079 GPRESSAVG: 7324000 -27.4921 43.0429 19.4558 43.2175 32.9839 -13.9654 19.6301 -14.4738 2.44037 TIMING: 7324000 CPU: 19263.7, 0.00259985/step Wall: 19263.7, 0.00259985/step, 1.93255 hours remaining, 213.984375 MB of memory in use. ENERGY: 7324000 617.1337 1906.6745 1822.9832 110.3735 -213133.1852 18200.5842 0.0000 0.0000 34640.5159 -155834.9204 299.8856 -190475.4363 -155748.4792 299.1327 18.8225 57.1466 560802.9208 2.7464 2.6441 LDB: ============= START OF LOAD BALANCING ============== 19267.8 LDB: ============== END OF LOAD BALANCING =============== 19267.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19267.8 LDB: ============= START OF LOAD BALANCING ============== 19268.1 LDB: Largest compute 5798 load 0.023749 is 19.7% of average load 0.120398 LDB: Average compute 0.001350 is 1.1% of average load 0.120398 LDB: TIME 19268.1 LOAD: AVG 0.120398 MAX 0.172202 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 19268.1 LOAD: AVG 0.120398 MAX 0.172202 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 19268.1 LOAD: AVG 0.120398 MAX 0.172202 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19268.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19268.1 PRESSURE: 7325000 -41.0248 -52.8207 -92.2047 -52.8193 160.94 -110.033 -92.2043 -110.032 -112.964 GPRESSURE: 7325000 -21.3025 -119.278 -122.839 -49.7326 182.736 -84.5657 -148.714 -88.3715 -49.627 PRESSAVG: 7325000 -12.1644 -16.6685 -1.56914 -16.6685 7.02318 -10.9823 -1.56914 -10.9823 24.8599 GPRESSAVG: 7325000 -12.0759 -16.7118 -1.42291 -17.1206 6.88678 -11.0667 -2.34747 -10.6327 24.9914 TIMING: 7325000 CPU: 19266.3, 0.00261463/step Wall: 19266.3, 0.00261463/step, 1.94282 hours remaining, 211.527344 MB of memory in use. ENERGY: 7325000 644.0693 1910.7835 1842.9316 105.9139 -213162.3769 18213.4327 0.0000 0.0000 34405.8289 -156039.4170 297.8539 -190445.2459 -155949.1688 299.1922 2.3171 37.2689 562225.3082 6.5729 6.6007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7325000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7325000 WRITING COORDINATES TO RESTART FILE AT STEP 7325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7326000 -188.508 -42.9159 -51.6269 -42.9172 -266.896 -28.0516 -51.6262 -28.0518 -503.444 GPRESSURE: 7326000 -160.831 -136.175 -26.8863 -75.4695 -216.507 13.9164 -20.1986 0.133159 -491.801 PRESSAVG: 7326000 9.93963 -28.1763 -28.1487 -28.1762 -2.21157 3.3013 -28.1487 3.30128 32.3323 GPRESSAVG: 7326000 9.81867 -28.2738 -28.6984 -27.7058 -1.97583 3.6289 -28.0864 3.14204 32.2103 TIMING: 7326000 CPU: 19268.9, 0.00266383/step Wall: 19268.9, 0.00266383/step, 1.97863 hours remaining, 211.652344 MB of memory in use. ENERGY: 7326000 676.6385 1937.8763 1844.7478 120.2377 -212751.8362 17883.2310 0.0000 0.0000 34414.6404 -155874.4645 297.9302 -190289.1049 -155782.9098 298.5726 -319.6159 -289.7128 562701.0819 13.3535 13.3511 PRESSURE: 7327000 -141.082 -36.9622 74.9982 -36.9628 -135.005 -175.698 74.9979 -175.698 -420.96 GPRESSURE: 7327000 -104.726 26.107 84.3095 -50.3011 -113.122 -135.841 47.02 -60.1708 -370.514 PRESSAVG: 7327000 15.67 2.93769 5.279 2.93767 11.9769 2.92477 5.27903 2.92479 -41.5187 GPRESSAVG: 7327000 15.7573 3.45336 5.21711 2.81064 11.5779 2.09812 5.81122 3.05034 -41.1629 TIMING: 7327000 CPU: 19271.5, 0.0026124/step Wall: 19271.5, 0.0026124/step, 1.93971 hours remaining, 211.652344 MB of memory in use. ENERGY: 7327000 662.8418 1976.8443 1832.7118 107.0477 -212591.5718 17705.5528 0.0000 0.0000 34767.1687 -155539.4047 300.9821 -190306.5734 -155444.3061 299.3761 -232.3490 -196.1204 562337.5609 -4.6239 -4.6092 PRESSURE: 7328000 -94.9377 97.1076 -102.397 97.107 -66.0929 -29.9692 -102.397 -29.9694 -154.994 GPRESSURE: 7328000 -89.8856 115.194 -62.0005 207.303 -82.6013 29.3329 -157.999 -37.2049 -56.6635 PRESSAVG: 7328000 -37.1524 -0.371957 -3.341 -0.371963 23.8823 24.7249 -3.34101 24.7249 16.1532 GPRESSAVG: 7328000 -37.2072 -0.107411 -3.06622 -0.162639 23.9851 25.4387 -3.86588 24.3531 16.0846 TIMING: 7328000 CPU: 19274.2, 0.00261934/step Wall: 19274.2, 0.00261934/step, 1.94413 hours remaining, 211.652344 MB of memory in use. ENERGY: 7328000 618.8437 1913.2309 1839.5025 94.6803 -212812.7810 18185.9981 0.0000 0.0000 35049.8874 -155110.6381 303.4296 -190160.5255 -155017.7959 300.2859 -105.3416 -76.3835 563306.2922 0.9610 0.9541 LDB: ============= START OF LOAD BALANCING ============== 19278.3 LDB: ============== END OF LOAD BALANCING =============== 19278.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19278.3 LDB: ============= START OF LOAD BALANCING ============== 19278.6 LDB: Largest compute 5797 load 0.023028 is 19.1% of average load 0.120451 LDB: Average compute 0.001349 is 1.1% of average load 0.120451 LDB: TIME 19278.6 LOAD: AVG 0.120451 MAX 0.172996 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 19278.6 LOAD: AVG 0.120451 MAX 0.172996 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 19278.6 LOAD: AVG 0.120451 MAX 0.172996 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19278.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19278.6 PRESSURE: 7329000 40.4898 114.609 -12.1227 114.61 -333.021 -6.63867 -12.1229 -6.63844 -59.2278 GPRESSURE: 7329000 120.189 73.2219 -105.538 83.7448 -298.992 -17.0209 48.9006 -8.15881 -80.7041 PRESSAVG: 7329000 10.5093 -26.1114 12.9 -26.1114 19.281 1.29899 12.9 1.29903 -15.3229 GPRESSAVG: 7329000 10.7435 -26.5733 12.0119 -25.8152 19.1967 1.23712 13.737 1.57905 -15.2581 TIMING: 7329000 CPU: 19276.8, 0.00262508/step Wall: 19276.8, 0.00262508/step, 1.94766 hours remaining, 211.269531 MB of memory in use. ENERGY: 7329000 616.9194 1926.1839 1814.0073 106.6180 -212407.5202 17986.2481 0.0000 0.0000 34581.7113 -155375.8321 299.3765 -189957.5434 -155283.1661 300.3267 -117.2529 -86.5022 564393.3913 4.8224 4.8940 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7330000 WRITING COORDINATES TO RESTART FILE AT STEP 7330000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7330000 156.802 109.813 -130.429 109.812 -22.2881 49.2575 -130.43 49.2594 230.097 GPRESSURE: 7330000 237.943 108.084 -126.829 160.745 -9.73167 123.372 -150.137 47.2255 229.262 PRESSAVG: 7330000 9.75278 13.0375 -23.6258 13.0374 -1.37486 -9.02602 -23.6258 -9.026 10.1922 GPRESSAVG: 7330000 9.88505 13.4361 -23.5353 12.8844 -1.53732 -9.10501 -23.8007 -9.62778 10.1369 TIMING: 7330000 CPU: 19279.5, 0.00267482/step Wall: 19279.5, 0.00267482/step, 1.98383 hours remaining, 211.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7330000 613.8130 1863.0918 1846.6689 102.4141 -212668.4960 18192.2908 0.0000 0.0000 34737.2968 -155312.9206 300.7234 -190050.2174 -155224.2084 300.7391 121.5371 152.4910 563008.1122 6.1900 6.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7330000 WRITING VELOCITIES TO RESTART FILE AT STEP 7330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7331000 193.743 -7.44917 -36.1611 -7.44956 272.837 -125.912 -36.1606 -125.912 214.119 GPRESSURE: 7331000 208.672 -27.9874 -47.5769 7.54735 344.421 -61.5875 -25.69 -84.9366 222.905 PRESSAVG: 7331000 5.9126 8.19711 -30.0841 8.19713 18.0397 -3.4495 -30.0841 -3.44944 -4.54189 GPRESSAVG: 7331000 5.86189 8.12294 -29.5999 7.93836 18.4275 -3.52611 -29.9684 -3.25272 -4.92751 TIMING: 7331000 CPU: 19282.1, 0.00261152/step Wall: 19282.1, 0.00261152/step, 1.93615 hours remaining, 211.593750 MB of memory in use. ENERGY: 7331000 642.1146 1868.0340 1843.2089 102.6650 -213039.1537 18420.2734 0.0000 0.0000 34699.7275 -155463.1303 300.3982 -190162.8578 -155376.2362 300.3193 226.8996 258.6661 561821.8306 6.4701 6.4540 PRESSURE: 7332000 -85.6273 36.5763 -86.1466 36.5748 -72.5255 -172.443 -86.1473 -172.442 166.951 GPRESSURE: 7332000 -23.3076 -29.4947 1.40247 70.6282 -55.8601 -109.521 -245.284 -198.527 189.836 PRESSAVG: 7332000 49.5406 14.174 -4.57453 14.1739 -64.5717 -12.9074 -4.57452 -12.9074 20.1754 GPRESSAVG: 7332000 49.4521 14.3926 -4.93769 14.3559 -64.4271 -12.4549 -4.63893 -13.3853 20.292 TIMING: 7332000 CPU: 19284.7, 0.00260984/step Wall: 19284.7, 0.00260984/step, 1.93418 hours remaining, 211.593750 MB of memory in use. ENERGY: 7332000 634.1752 1939.9560 1845.4649 102.9510 -212796.7699 18009.7629 0.0000 0.0000 34594.9498 -155669.5101 299.4911 -190264.4599 -155575.6242 300.1421 2.9326 36.8893 561096.7043 1.7148 1.7723 LDB: ============= START OF LOAD BALANCING ============== 19288.8 LDB: ============== END OF LOAD BALANCING =============== 19288.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19288.8 LDB: ============= START OF LOAD BALANCING ============== 19289.1 LDB: Largest compute 5798 load 0.024314 is 20.2% of average load 0.120406 LDB: Average compute 0.001347 is 1.1% of average load 0.120406 LDB: TIME 19289.1 LOAD: AVG 0.120406 MAX 0.172787 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 19289.1 LOAD: AVG 0.120406 MAX 0.172787 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 19289.1 LOAD: AVG 0.120406 MAX 0.172787 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19289.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19289.1 PRESSURE: 7333000 -166.017 -11.4553 -51.2588 -11.4552 37.3608 13.9203 -51.2588 13.9201 -70.8417 GPRESSURE: 7333000 -141.16 -58.2886 -88.5458 -26.8288 61.1903 -44.6148 29.2957 48.4084 -21.6766 PRESSAVG: 7333000 -7.13746 -2.82286 16.3178 -2.8229 -4.66611 -28.5363 16.3178 -28.5363 7.38038 GPRESSAVG: 7333000 -7.04646 -3.25105 16.6263 -2.97146 -4.91712 -28.9944 16.0057 -28.2606 7.26092 TIMING: 7333000 CPU: 19287.3, 0.00261341/step Wall: 19287.3, 0.00261341/step, 1.9361 hours remaining, 211.585938 MB of memory in use. ENERGY: 7333000 654.2461 1846.4714 1856.0495 109.7270 -212504.3623 17940.6980 0.0000 0.0000 34580.8993 -155516.2711 299.3695 -190097.1704 -155421.9208 299.2830 -66.4993 -33.8820 561643.7380 -1.4744 -1.5676 PRESSURE: 7334000 -77.6315 38.5566 87.0585 38.5556 10.8817 -7.31332 87.0579 -7.31136 97.3165 GPRESSURE: 7334000 -3.56371 43.7831 33.7485 53.3159 26.2219 21.8866 68.8253 -33.3401 102.402 PRESSAVG: 7334000 -10.7196 21.5256 28.08 21.5257 16.2333 -28.0242 28.0801 -28.0242 3.02699 GPRESSAVG: 7334000 -10.6259 21.9318 28.0444 21.3754 16.1797 -28.4865 28.3819 -27.6552 2.97402 TIMING: 7334000 CPU: 19289.9, 0.00260254/step Wall: 19289.9, 0.00260254/step, 1.92733 hours remaining, 211.585938 MB of memory in use. ENERGY: 7334000 635.6443 1936.0611 1833.4421 99.1111 -212528.5141 18211.0246 0.0000 0.0000 34640.5466 -155172.6843 299.8859 -189813.2310 -155077.2657 299.9592 10.1889 41.6867 562698.6885 2.8469 2.8426 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7335000 WRITING COORDINATES TO RESTART FILE AT STEP 7335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7335000 174.981 111.823 -126.715 111.823 -281.582 -26.2824 -126.715 -26.2827 -160.436 GPRESSURE: 7335000 201.864 142.549 -202.484 58.942 -215.588 -22.0939 -91.8721 -62.8308 -144.034 PRESSAVG: 7335000 -9.60557 9.01259 -16.3343 9.01258 23.071 -0.624299 -16.3342 -0.624268 -13.8232 GPRESSAVG: 7335000 -9.83226 8.70562 -16.3755 9.18872 22.9877 -1.06087 -16.5187 -0.358008 -13.7193 TIMING: 7335000 CPU: 19292.5, 0.00263701/step Wall: 19292.5, 0.00263701/step, 1.95212 hours remaining, 211.585938 MB of memory in use. ENERGY: 7335000 637.6772 1882.3232 1830.6736 102.8441 -212560.1137 17905.4596 0.0000 0.0000 34639.7139 -155561.4219 299.8787 -190201.1359 -155457.7569 300.0079 -89.0124 -52.5858 562277.5822 -0.1193 -0.1880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7335000 PRESSURE: 7336000 20.2627 9.45625 10.1482 9.45722 -137.286 230.736 10.1478 230.736 -68.4162 GPRESSURE: 7336000 26.3556 -46.767 23.6645 67.6628 -57.4569 185.939 71.6921 211.154 -43.3015 PRESSAVG: 7336000 17.2852 19.0471 -25.4203 19.0472 14.281 17.8948 -25.4203 17.8948 -0.168855 GPRESSAVG: 7336000 17.5573 19.2105 -25.4763 18.9643 14.3272 18.6533 -25.3633 17.7625 -0.296665 TIMING: 7336000 CPU: 19295.2, 0.00261018/step Wall: 19295.2, 0.00261018/step, 1.93154 hours remaining, 211.585938 MB of memory in use. ENERGY: 7336000 659.2657 1895.0431 1867.7807 108.0205 -212869.2715 18191.0934 0.0000 0.0000 34457.1902 -155690.8780 298.2985 -190148.0681 -155596.7910 298.8862 -61.8132 -24.8009 562649.0818 10.4658 10.5293 LDB: ============= START OF LOAD BALANCING ============== 19299.3 LDB: ============== END OF LOAD BALANCING =============== 19299.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19299.3 LDB: ============= START OF LOAD BALANCING ============== 19299.6 LDB: Largest compute 5797 load 0.023188 is 19.2% of average load 0.120520 LDB: Average compute 0.001340 is 1.1% of average load 0.120520 LDB: TIME 19299.6 LOAD: AVG 0.12052 MAX 0.174538 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 19299.6 LOAD: AVG 0.12052 MAX 0.174538 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 19299.6 LOAD: AVG 0.12052 MAX 0.174538 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19299.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19299.6 PRESSURE: 7337000 81.5467 -46.0778 -150.029 -46.0767 -203.214 11.2151 -150.031 11.2143 34.0473 GPRESSURE: 7337000 87.7264 -30.8634 -130.928 -29.8805 -193.125 18.2013 -165.756 -99.8183 117.129 PRESSAVG: 7337000 11.6957 -13.8936 -39.7412 -13.8936 -2.60002 32.5507 -39.7411 32.5507 2.1416 GPRESSAVG: 7337000 11.6642 -13.8737 -39.9394 -13.6373 -2.88599 32.4295 -39.347 32.6381 2.31896 TIMING: 7337000 CPU: 19297.8, 0.0026156/step Wall: 19297.8, 0.0026156/step, 1.93482 hours remaining, 210.042969 MB of memory in use. ENERGY: 7337000 573.8368 1918.7765 1828.0215 102.7368 -213206.5078 18221.1782 0.0000 0.0000 34647.8083 -155914.1496 299.9487 -190561.9579 -155822.1719 299.0719 -29.2066 3.9101 561970.6386 3.7458 3.6991 PRESSURE: 7338000 49.6459 40.4444 -10.8366 40.4445 105.575 -37.4818 -10.837 -37.4822 6.8365 GPRESSURE: 7338000 88.7261 92.2728 -132.663 79.2678 124.157 -56.0701 31.9304 10.9939 45.7964 PRESSAVG: 7338000 27.9052 -19.3566 -15.0282 -19.3566 -30.2099 8.50939 -15.0282 8.50942 0.523162 GPRESSAVG: 7338000 27.8069 -19.3533 -15.4166 -19.703 -29.9347 8.55686 -15.7023 8.07046 0.589211 TIMING: 7338000 CPU: 19300.4, 0.00261112/step Wall: 19300.4, 0.00261112/step, 1.93078 hours remaining, 210.042969 MB of memory in use. ENERGY: 7338000 637.2826 1877.0210 1837.3833 101.1282 -213015.3636 18360.7219 0.0000 0.0000 34442.2290 -155759.5976 298.1690 -190201.8265 -155670.1215 298.6488 54.0192 86.2266 561762.0818 -0.5939 -0.5129 PRESSURE: 7339000 -173.263 14.5767 -113.571 14.5767 61.8223 -25.9415 -113.57 -25.9435 119.798 GPRESSURE: 7339000 -144.792 103.857 -51.0544 -77.8112 41.9783 -36.0457 -118.778 -89.136 218.217 PRESSAVG: 7339000 -11.4342 3.00604 14.7826 3.00606 54.7527 4.54529 14.7826 4.54528 -40.0639 GPRESSAVG: 7339000 -11.2494 3.53548 15.0055 2.69386 54.4902 4.62538 14.9861 4.72106 -39.8949 TIMING: 7339000 CPU: 19303, 0.00260896/step Wall: 19303, 0.00260896/step, 1.92845 hours remaining, 210.042969 MB of memory in use. ENERGY: 7339000 609.1753 1965.1594 1805.1419 114.8364 -212797.7890 18201.3647 0.0000 0.0000 34496.2090 -155605.9024 298.6363 -190102.1114 -155511.9784 299.2367 2.7857 38.4678 563445.9610 1.0849 1.1153 PRESSURE: 7340000 192.874 -81.9149 -28.5585 -81.9145 -112.999 27.4475 -28.558 27.4468 -72.0275 GPRESSURE: 7340000 219.543 -104.66 -68.9151 -120.843 -106.745 136.688 -58.5661 -1.41906 -16.4861 PRESSAVG: 7340000 -26.0164 -31.6835 4.54412 -31.6835 33.49 2.43973 4.54414 2.43977 -12.2274 GPRESSAVG: 7340000 -26.1601 -32.2818 4.2264 -31.3521 33.6607 2.24591 4.59021 2.54789 -12.5164 TIMING: 7340000 CPU: 19305.6, 0.00261402/step Wall: 19305.6, 0.00261402/step, 1.93147 hours remaining, 210.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7340000 641.9841 1820.2751 1847.4501 97.2492 -212717.4019 18148.2158 0.0000 0.0000 34562.1378 -155600.0898 299.2071 -190162.2277 -155502.8624 299.2952 2.6159 32.1039 563134.1840 -1.5846 -1.6720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7340000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7340000 WRITING COORDINATES TO RESTART FILE AT STEP 7340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19309.8 LDB: ============== END OF LOAD BALANCING =============== 19309.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19309.8 LDB: ============= START OF LOAD BALANCING ============== 19310 LDB: Largest compute 5797 load 0.023002 is 19.1% of average load 0.120402 LDB: Average compute 0.001349 is 1.1% of average load 0.120402 LDB: TIME 19310 LOAD: AVG 0.120402 MAX 0.173295 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 19310 LOAD: AVG 0.120402 MAX 0.173295 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 19310 LOAD: AVG 0.120402 MAX 0.173295 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: ============== END OF LOAD BALANCING =============== 19310 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19310 PRESSURE: 7341000 -78.808 20.8749 -109.671 20.8732 272.652 -80.363 -109.671 -80.3618 -146.052 GPRESSURE: 7341000 -83.2134 56.4587 -91.46 82.6002 290.28 -88.5797 -138.654 -129.171 -62.2312 PRESSAVG: 7341000 -33.5611 -6.08802 -1.52785 -6.08803 32.0579 2.99667 -1.52785 2.99672 -1.28321 GPRESSAVG: 7341000 -33.5026 -6.00495 -1.12596 -6.06337 31.8081 2.71154 -1.54944 3.18863 -1.18768 TIMING: 7341000 CPU: 19308.2, 0.00263946/step Wall: 19308.2, 0.00263946/step, 1.94953 hours remaining, 212.296875 MB of memory in use. ENERGY: 7341000 649.9262 1888.3513 1805.6256 118.7479 -213119.3538 18280.0278 0.0000 0.0000 34684.9962 -155691.6788 300.2707 -190376.6749 -155591.3392 299.1592 15.9308 48.2784 564230.0401 -0.9288 -0.9607 PRESSURE: 7342000 -142.104 0.281359 -193.662 0.28112 -322.816 73.8622 -193.663 73.8633 3.65097 GPRESSURE: 7342000 -111.187 19.4264 -91.274 35.2573 -239.18 -53.5118 -98.6409 99.3118 -3.98071 PRESSAVG: 7342000 12.7816 12.6316 -20.8201 12.6316 0.792484 -0.88369 -20.82 -0.883744 -6.05399 GPRESSAVG: 7342000 12.7529 12.1606 -20.4587 12.5011 1.00166 -0.280921 -21.0546 -0.834897 -6.47465 TIMING: 7342000 CPU: 19310.8, 0.00260615/step Wall: 19310.8, 0.00260615/step, 1.92421 hours remaining, 212.367188 MB of memory in use. ENERGY: 7342000 634.7769 1859.0232 1807.0910 95.9468 -212969.1734 17907.5316 0.0000 0.0000 34828.5579 -155836.2461 301.5135 -190664.8040 -155736.2603 298.9700 -153.7565 -118.1160 561111.9651 2.5067 2.4266 PRESSURE: 7343000 147.899 -137.158 21.1674 -137.157 -106.716 18.2157 21.1665 18.2146 -227.129 GPRESSURE: 7343000 132.291 -139.357 22.6191 -136.894 -92.7136 31.8739 8.72904 45.3627 -127.309 PRESSAVG: 7343000 13.0605 7.07908 -5.94706 7.07913 -14.8479 -12.6866 -5.94705 -12.6866 -7.40338 GPRESSAVG: 7343000 13.0015 7.28601 -5.77746 7.16041 -15.1177 -13.101 -5.97578 -12.7576 -7.28909 TIMING: 7343000 CPU: 19313.5, 0.00260611/step Wall: 19313.5, 0.00260611/step, 1.92345 hours remaining, 212.367188 MB of memory in use. ENERGY: 7343000 626.5836 1881.9619 1821.5678 124.2266 -213014.4781 18008.9603 0.0000 0.0000 34590.1851 -155960.9929 299.4499 -190551.1780 -155874.7694 298.7557 -61.9821 -29.2437 561281.8036 -3.0636 -3.1351 PRESSURE: 7344000 -92.5865 204.567 -119.985 204.567 -230.706 -29.1405 -119.986 -29.1415 -142.425 GPRESSURE: 7344000 -125.861 236.474 -128.268 153.201 -195.827 -50.7983 -158.543 -25.3902 -41.8723 PRESSAVG: 7344000 38.4336 11.8144 -12.5751 11.8144 -12.0187 21.6555 -12.5752 21.6554 -8.3845 GPRESSAVG: 7344000 38.3032 12.2287 -12.9234 11.9169 -12.0333 22.3297 -12.6056 21.6879 -8.15442 TIMING: 7344000 CPU: 19316.1, 0.00260672/step Wall: 19316.1, 0.00260672/step, 1.92318 hours remaining, 212.367188 MB of memory in use. ENERGY: 7344000 631.3637 1846.0836 1814.4904 106.1848 -212887.9083 17882.6551 0.0000 0.0000 34595.4877 -156011.6429 299.4958 -190607.1306 -155915.8891 299.2141 -155.2391 -121.1868 561802.4269 6.0101 6.0385 LDB: ============= START OF LOAD BALANCING ============== 19320.2 LDB: ============== END OF LOAD BALANCING =============== 19320.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19320.2 LDB: ============= START OF LOAD BALANCING ============== 19320.5 LDB: Largest compute 5797 load 0.023885 is 19.8% of average load 0.120355 LDB: Average compute 0.001350 is 1.1% of average load 0.120355 LDB: TIME 19320.5 LOAD: AVG 0.120355 MAX 0.174705 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.742 MB LDB: TIME 19320.5 LOAD: AVG 0.120355 MAX 0.174705 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.742 MB LDB: TIME 19320.5 LOAD: AVG 0.120355 MAX 0.174705 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.742 MB LDB: ============== END OF LOAD BALANCING =============== 19320.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 19320.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 7345000 168.998 -17.3944 25.6334 -17.3943 62.4251 51.7909 25.6329 51.7908 -8.07736 GPRESSURE: 7345000 148.76 -114.386 96.7294 27.6563 61.6134 36.2531 -10.1914 86.4288 108.698 PRESSAVG: 7345000 -41.9505 1.903 19.7705 1.90299 37.0092 14.8009 19.7705 14.8008 -13.131 GPRESSAVG: 7345000 -41.7903 2.08797 19.7061 1.51656 37.0675 14.0088 20.1173 15.0497 -13.1073 TIMING: 7345000 CPU: 19318.7, 0.00263002/step Wall: 19318.7, 0.00263002/step, 1.93964 hours remaining, 210.246094 MB of memory in use. ENERGY: 7345000 637.0096 1922.2776 1826.7100 111.2127 -213215.7214 18314.6232 0.0000 0.0000 34342.6167 -156061.2716 297.3067 -190403.8883 -155965.7597 298.0726 74.4486 106.3569 562068.5496 -6.0241 -5.9434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7345000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7345000 WRITING COORDINATES TO RESTART FILE AT STEP 7345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7346000 -93.2683 -85.9408 41.0902 -85.9395 -194.587 34.6564 41.0896 34.6566 83.8993 GPRESSURE: 7346000 -21.2958 -12.7027 85.3665 -94.518 -119.327 34.5665 37.4706 12.0063 25.4973 PRESSAVG: 7346000 5.07062 -6.22203 10.9349 -6.22202 -8.7119 11.5905 10.935 11.5905 -5.3999 GPRESSAVG: 7346000 5.39189 -7.3772 10.647 -5.45346 -8.77831 12.1419 10.6272 10.9511 -5.59376 TIMING: 7346000 CPU: 19321.4, 0.00268147/step Wall: 19321.4, 0.00268147/step, 1.97684 hours remaining, 210.371094 MB of memory in use. ENERGY: 7346000 629.4760 1915.8090 1825.2924 107.5152 -212792.8736 17916.6883 0.0000 0.0000 34555.4648 -155842.6280 299.1493 -190398.0928 -155750.1311 298.9074 -67.9854 -38.3752 560931.4985 -3.0137 -2.9934 PRESSURE: 7347000 166.284 182.999 -84.7154 182.999 -160.783 41.4333 -84.7165 41.4333 -70.7611 GPRESSURE: 7347000 165.941 156.366 -46.8382 118.546 -89.6797 54.496 -120.636 97.7122 -42.6677 PRESSAVG: 7347000 -16.1205 6.4232 12.1011 6.4232 6.24974 -13.7285 12.1011 -13.7285 -4.50177 GPRESSAVG: 7347000 -16.3572 6.97879 12.5296 6.26812 6.47592 -14.3061 11.9768 -13.2831 -4.30792 TIMING: 7347000 CPU: 19324, 0.00260467/step Wall: 19324, 0.00260467/step, 1.9195 hours remaining, 210.371094 MB of memory in use. ENERGY: 7347000 652.9470 1902.1745 1821.3431 113.4626 -212618.5406 17914.7663 0.0000 0.0000 34501.4251 -155712.4221 298.6815 -190213.8472 -155616.8091 298.8684 -21.7532 11.1979 561169.1951 -4.7908 -4.7297 PRESSURE: 7348000 -308.645 -196.037 55.8912 -196.037 -61.7621 134.318 55.8923 134.318 -50.4571 GPRESSURE: 7348000 -262.537 -218.975 21.2723 -144.725 -44.1023 187.907 94.6768 10.6496 -10.3008 PRESSAVG: 7348000 7.36724 19.0693 -9.73897 19.0693 -4.81257 -20.0035 -9.73895 -20.0036 -14.0264 GPRESSAVG: 7348000 7.31688 19.2065 -10.1417 19.1881 -4.64815 -19.4232 -9.55432 -20.2724 -14.1293 TIMING: 7348000 CPU: 19326.6, 0.00261059/step Wall: 19326.6, 0.00261059/step, 1.92313 hours remaining, 210.371094 MB of memory in use. ENERGY: 7348000 662.3950 1881.0874 1814.9405 107.0337 -212903.8695 18157.1011 0.0000 0.0000 34786.6361 -155494.6757 301.1506 -190281.3118 -155398.2589 299.6050 -140.2880 -105.6465 562249.4700 -3.8239 -3.8202 LDB: ============= START OF LOAD BALANCING ============== 19330.7 LDB: ============== END OF LOAD BALANCING =============== 19330.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19330.7 LDB: ============= START OF LOAD BALANCING ============== 19331 LDB: Largest compute 5797 load 0.023907 is 19.9% of average load 0.120408 LDB: Average compute 0.001352 is 1.1% of average load 0.120408 LDB: TIME 19331 LOAD: AVG 0.120408 MAX 0.173491 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.168 MB LDB: TIME 19331 LOAD: AVG 0.120408 MAX 0.173491 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 19331 LOAD: AVG 0.120408 MAX 0.173491 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: ============== END OF LOAD BALANCING =============== 19331 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19331 PRESSURE: 7349000 125.373 -30.3817 -4.79129 -30.3821 259.866 -55.7958 -4.79213 -55.7954 22.6744 GPRESSURE: 7349000 161.293 -33.1972 22.6566 -50.2346 286.394 -88.9944 -29.9275 -55.5312 61.8161 PRESSAVG: 7349000 -0.112677 -16.4711 40.3792 -16.4711 -41.7025 20.8226 40.3792 20.8226 24.3128 GPRESSAVG: 7349000 -0.137491 -16.4953 40.3179 -16.8292 -41.7936 20.743 40.6762 20.9473 24.5391 TIMING: 7349000 CPU: 19329.2, 0.00262068/step Wall: 19329.2, 0.00262068/step, 1.92984 hours remaining, 212.097656 MB of memory in use. ENERGY: 7349000 642.9616 1874.1126 1810.6028 116.2770 -213200.9187 18428.5650 0.0000 0.0000 34639.3276 -155689.0722 299.8753 -190328.3997 -155596.2263 299.2697 135.9711 169.8345 561597.1717 -5.8341 -5.7973 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7350000 WRITING COORDINATES TO RESTART FILE AT STEP 7350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7350000 -219.345 65.3983 5.79058 65.3968 -111.909 -89.4013 5.78957 -89.4013 -87.3384 GPRESSURE: 7350000 -181.979 94.1271 44.7342 26.2723 -86.3885 63.7715 7.53122 -220.571 -54.0757 PRESSAVG: 7350000 -5.57998 10.065 5.12956 10.065 20.6801 6.37852 5.12955 6.37849 -18.2191 GPRESSAVG: 7350000 -5.46999 10.1629 5.4238 10.0502 20.6756 6.61187 4.71941 6.02938 -18.3477 TIMING: 7350000 CPU: 19331.9, 0.00265256/step Wall: 19331.9, 0.00265256/step, 1.95258 hours remaining, 212.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7350000 642.9251 1937.7917 1810.8533 97.7436 -212849.4958 17972.2209 0.0000 0.0000 34539.2335 -155848.7277 299.0088 -190387.9612 -155750.3026 299.0348 -139.5306 -107.4811 561459.6133 -1.0397 -1.0473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7350000 WRITING VELOCITIES TO RESTART FILE AT STEP 7350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7351000 25.5484 -77.0798 19.262 -77.0799 146.376 -42.5765 19.2616 -42.5767 -112.702 GPRESSURE: 7351000 80.0387 -114.556 18.927 -53.4391 183.191 -52.8095 -27.5906 -7.95287 -100.373 PRESSAVG: 7351000 10.7529 -10.6702 0.216465 -10.6702 -9.63889 -10.7348 0.216473 -10.7348 3.59856 GPRESSAVG: 7351000 11.0575 -11.0846 0.200186 -10.5398 -9.74421 -11.0555 0.447041 -10.2671 3.57663 TIMING: 7351000 CPU: 19334.5, 0.00261238/step Wall: 19334.5, 0.00261238/step, 1.92227 hours remaining, 212.421875 MB of memory in use. ENERGY: 7351000 642.2920 1878.5135 1832.4165 104.6865 -212982.5087 18122.0756 0.0000 0.0000 34534.0341 -155868.4905 298.9638 -190402.5246 -155774.1797 298.9634 19.7407 54.2855 560677.7701 1.5709 1.6300 PRESSURE: 7352000 -141.804 24.0021 113.859 24.0025 -79.5271 -23.3355 113.859 -23.3364 -141.436 GPRESSURE: 7352000 -120.356 6.16782 100.092 14.5359 -33.0201 77.3293 47.5253 16.1116 -105.373 PRESSAVG: 7352000 44.0523 -14.0505 14.0053 -14.0505 -22.7128 -4.97643 14.0053 -4.97644 -7.34728 GPRESSAVG: 7352000 43.6521 -14.0046 14.0853 -13.9116 -22.6164 -4.98356 14.0183 -5.14373 -7.21878 TIMING: 7352000 CPU: 19337.1, 0.00260298/step Wall: 19337.1, 0.00260298/step, 1.91464 hours remaining, 212.421875 MB of memory in use. ENERGY: 7352000 650.3040 1892.4704 1812.3784 118.1706 -212762.5159 18040.9118 0.0000 0.0000 34482.2236 -155766.0570 298.5153 -190248.2806 -155680.0187 299.1962 -120.9226 -86.2497 563318.6458 4.6641 4.6056 LDB: ============= START OF LOAD BALANCING ============== 19341.2 LDB: ============== END OF LOAD BALANCING =============== 19341.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19341.2 LDB: ============= START OF LOAD BALANCING ============== 19341.5 LDB: Largest compute 5797 load 0.023372 is 19.4% of average load 0.120495 LDB: Average compute 0.001351 is 1.1% of average load 0.120495 LDB: TIME 19341.5 LOAD: AVG 0.120495 MAX 0.172824 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 19341.5 LOAD: AVG 0.120495 MAX 0.172824 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 19341.5 LOAD: AVG 0.120495 MAX 0.172824 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19341.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19341.5 PRESSURE: 7353000 -208.425 16.4305 55.4681 16.4307 -218.969 -43.8486 55.4693 -43.8468 -92.9292 GPRESSURE: 7353000 -114.991 74.9112 53.2262 -8.08469 -268.289 -30.521 33.7853 -21.0703 -35.2615 PRESSAVG: 7353000 19.6611 22.5965 6.42566 22.5965 22.4056 -10.5381 6.42566 -10.5381 -32.6607 GPRESSAVG: 7353000 19.8293 22.9103 6.2495 22.439 22.2373 -10.4473 6.10221 -10.8022 -32.7652 TIMING: 7353000 CPU: 19339.7, 0.00261603/step Wall: 19339.7, 0.00261603/step, 1.92351 hours remaining, 213.128906 MB of memory in use. ENERGY: 7353000 653.5618 1825.0940 1820.1260 117.9684 -213285.9867 18029.1985 0.0000 0.0000 34425.8921 -156414.1460 298.0276 -190840.0381 -156317.2672 298.7660 -173.4411 -139.5137 561937.4825 3.1353 3.1005 PRESSURE: 7354000 13.7024 -3.80936 207.158 -3.80919 6.74282 35.6144 207.158 35.6143 -283.792 GPRESSURE: 7354000 65.1635 2.86811 186.743 -26.3808 19.2741 9.10991 190.873 127.006 -256.175 PRESSAVG: 7354000 45.5604 32.7877 -0.197245 32.7877 4.22039 18.7012 -0.197199 18.7012 -31.7961 GPRESSAVG: 7354000 45.4999 32.3197 -0.268687 33.0243 4.48625 18.7924 0.060114 18.7311 -32.0502 TIMING: 7354000 CPU: 19342.3, 0.0025995/step Wall: 19342.3, 0.0025995/step, 1.91063 hours remaining, 213.199219 MB of memory in use. ENERGY: 7354000 656.4970 1819.3068 1824.4077 113.0557 -213011.9626 18044.6774 0.0000 0.0000 34508.7891 -156045.2290 298.7452 -190554.0181 -155948.8299 297.4664 -87.7822 -57.2458 561677.5581 5.9949 5.9786 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7355000 WRITING COORDINATES TO RESTART FILE AT STEP 7355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7355000 -156.073 -19.383 141.733 -19.3828 101.604 -5.7051 141.733 -5.70462 -73.2511 GPRESSURE: 7355000 -88.7774 -23.272 176.731 -58.828 117.343 -107.422 92.604 92.2194 -43.347 PRESSAVG: 7355000 6.10105 -16.2587 12.3068 -16.2586 3.74239 18.0277 12.3068 18.0277 16.3847 GPRESSAVG: 7355000 6.16667 -15.4522 12.2583 -16.3843 3.9279 17.6862 11.9558 17.9213 16.269 TIMING: 7355000 CPU: 19345.1, 0.00280581/step Wall: 19345.1, 0.00280581/step, 2.06149 hours remaining, 213.199219 MB of memory in use. ENERGY: 7355000 658.7487 1870.1846 1797.3013 104.7857 -213215.4682 18006.6692 0.0000 0.0000 34395.9380 -156381.8408 297.7683 -190777.7788 -156288.4135 298.2467 -42.5733 -4.9271 560697.6597 8.7427 8.7879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7355000 PRESSURE: 7356000 -63.629 18.4208 202.376 18.4198 8.67952 -42.5691 202.376 -42.5696 33.7082 GPRESSURE: 7356000 -28.9958 -54.1056 211.905 7.90422 49.2116 -61.4689 90.1062 -47.9032 60.7808 PRESSAVG: 7356000 3.3738 11.9161 18.0861 11.9161 14.4338 -20.2961 18.0861 -20.2961 -29.4088 GPRESSAVG: 7356000 3.17058 11.6134 18.2811 12.0855 14.4603 -20.3727 18.6214 -20.1982 -28.8985 TIMING: 7356000 CPU: 19347.7, 0.002615/step Wall: 19347.7, 0.002615/step, 1.92057 hours remaining, 213.199219 MB of memory in use. ENERGY: 7356000 653.1939 1832.7918 1849.6228 99.2961 -213092.7851 18301.6975 0.0000 0.0000 34323.2643 -156032.9186 297.1391 -190356.1829 -155945.3761 298.1724 -7.0804 26.9989 560786.1427 -3.8671 -3.7559 LDB: ============= START OF LOAD BALANCING ============== 19351.9 LDB: ============== END OF LOAD BALANCING =============== 19351.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19351.9 LDB: ============= START OF LOAD BALANCING ============== 19352.1 LDB: Largest compute 5797 load 0.024191 is 20.1% of average load 0.120480 LDB: Average compute 0.001353 is 1.1% of average load 0.120480 LDB: TIME 19352.1 LOAD: AVG 0.12048 MAX 0.171825 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 19352.1 LOAD: AVG 0.12048 MAX 0.171825 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 19352.1 LOAD: AVG 0.12048 MAX 0.171825 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19352.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19352.1 PRESSURE: 7357000 101.527 174.31 40.5115 174.311 -312.02 86.4601 40.5115 86.4602 60.2063 GPRESSURE: 7357000 81.7745 120.885 40.1538 202.004 -277.201 88.1673 19.8903 107.037 140.843 PRESSAVG: 7357000 3.28629 -14.9112 6.00486 -14.9112 -12.0711 -38.6324 6.00488 -38.6325 26.5362 GPRESSAVG: 7357000 3.28493 -15.0229 6.14152 -14.6918 -12.0282 -38.5698 5.92843 -38.3953 26.4656 TIMING: 7357000 CPU: 19350.3, 0.00262253/step Wall: 19350.3, 0.00262253/step, 1.92537 hours remaining, 211.324219 MB of memory in use. ENERGY: 7357000 656.5549 1923.7247 1831.7101 111.6834 -212779.1521 17886.6549 0.0000 0.0000 34456.3657 -155912.4583 298.2914 -190368.8240 -155820.0150 299.0888 -50.0954 -18.1943 560956.0291 5.9171 5.9074 PRESSURE: 7358000 -126.137 0.740494 -94.7192 0.73895 -106.794 -130.968 -94.7188 -130.968 -294.817 GPRESSURE: 7358000 -157.42 -36.262 -28.2146 -148.854 -50.5327 -194.62 -101.334 -169.01 -225.903 PRESSAVG: 7358000 -45.0897 -29.3135 32.3645 -29.3136 18.0612 -26.2652 32.3645 -26.2652 35.2432 GPRESSAVG: 7358000 -45.1974 -28.7414 32.5687 -29.8558 17.8985 -26.783 31.9108 -26.2384 35.512 TIMING: 7358000 CPU: 19352.9, 0.00260706/step Wall: 19352.9, 0.00260706/step, 1.91329 hours remaining, 211.324219 MB of memory in use. ENERGY: 7358000 660.6472 1953.1525 1788.1516 105.3104 -212606.9822 17864.6104 0.0000 0.0000 34571.3899 -155663.7201 299.2872 -190235.1100 -155566.9188 299.6089 -175.9159 -144.6187 560604.9752 2.7382 2.7377 PRESSURE: 7359000 -230.852 39.3756 -20.8183 39.3764 -231.316 67.6625 -20.8188 67.6622 -135.646 GPRESSURE: 7359000 -251.525 22.5932 -4.76514 56.7769 -164.074 122.439 -84.3167 22.888 -69.5874 PRESSAVG: 7359000 -38.9597 13.5864 -1.80322 13.5864 17.6511 -17.1806 -1.80322 -17.1807 10.3763 GPRESSAVG: 7359000 -38.9097 13.2823 -2.17324 13.8608 17.6505 -16.5711 -1.64127 -17.4673 10.3284 TIMING: 7359000 CPU: 19355.5, 0.00260968/step Wall: 19355.5, 0.00260968/step, 1.91449 hours remaining, 211.324219 MB of memory in use. ENERGY: 7359000 645.2616 1842.1908 1829.4665 102.0949 -212447.0906 17762.7438 0.0000 0.0000 34803.0637 -155462.2693 301.2928 -190265.3330 -155364.1992 300.0075 -199.2714 -161.7289 562659.3586 -3.6441 -3.6436 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7360000 WRITING COORDINATES TO RESTART FILE AT STEP 7360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7360000 123.746 -20.6489 116.033 -20.6492 -26.8164 111.223 116.033 111.222 -46.154 GPRESSURE: 7360000 166.63 -6.43861 126.872 -46.448 -9.9852 70.4663 70.1458 122.999 -14.5595 PRESSAVG: 7360000 -17.4072 20.5409 28.2725 20.5409 0.384234 20.8004 28.2725 20.8004 21.0768 GPRESSAVG: 7360000 -17.2487 20.8544 28.3411 20.7875 0.416131 20.8295 28.1614 21.1099 20.8389 TIMING: 7360000 CPU: 19358.2, 0.00265292/step Wall: 19358.2, 0.00265292/step, 1.94548 hours remaining, 211.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7360000 626.2472 1882.7534 1833.0338 108.4537 -212693.7775 18121.8345 0.0000 0.0000 34602.2303 -155519.2245 299.5542 -190121.4549 -155424.1516 300.0051 16.9253 47.3618 562347.9045 1.3513 1.3354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7360000 WRITING VELOCITIES TO RESTART FILE AT STEP 7360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19362.4 LDB: ============== END OF LOAD BALANCING =============== 19362.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19362.4 LDB: ============= START OF LOAD BALANCING ============== 19362.6 LDB: Largest compute 5798 load 0.025339 is 21.0% of average load 0.120411 LDB: Average compute 0.001350 is 1.1% of average load 0.120411 LDB: TIME 19362.6 LOAD: AVG 0.120411 MAX 0.173209 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.84 MB LDB: TIME 19362.6 LOAD: AVG 0.120411 MAX 0.173209 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: TIME 19362.6 LOAD: AVG 0.120411 MAX 0.173209 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19362.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19362.6 PRESSURE: 7361000 -19.5505 41.0765 -104.969 41.0771 103.09 -50.2252 -104.968 -50.2256 194.908 GPRESSURE: 7361000 43.0846 -23.0513 -80.9997 87.8641 124.143 -76.6383 -133.09 -11.0373 198.58 PRESSAVG: 7361000 38.9643 2.76375 6.74043 2.76376 -23.0548 -12.8762 6.74041 -12.8762 -7.18139 GPRESSAVG: 7361000 38.6574 2.64557 6.89939 2.5995 -23.0519 -13.2384 6.89663 -13.0087 -7.14833 TIMING: 7361000 CPU: 19360.8, 0.00263239/step Wall: 19360.8, 0.00263239/step, 1.92969 hours remaining, 211.585938 MB of memory in use. ENERGY: 7361000 672.9956 1928.2546 1815.1181 103.6067 -212963.1370 18271.7153 0.0000 0.0000 34526.5432 -155644.9034 298.8989 -190171.4466 -155545.3537 299.0966 92.8156 121.9361 559833.4039 2.9094 2.8191 PRESSURE: 7362000 -84.5091 94.535 24.5272 94.5362 84.792 146.013 24.5286 146.013 91.8116 GPRESSURE: 7362000 -4.66543 32.0254 21.5825 105.876 114.621 114.849 35.2107 135.088 75.0765 PRESSAVG: 7362000 -39.4124 26.5148 6.66464 26.5148 -18.1794 18.1543 6.66465 18.1543 60.6691 GPRESSAVG: 7362000 -38.9133 26.9745 6.62926 26.202 -18.7634 18.466 6.82567 17.8405 60.6837 TIMING: 7362000 CPU: 19363.4, 0.0026002/step Wall: 19363.4, 0.0026002/step, 1.90537 hours remaining, 211.785156 MB of memory in use. ENERGY: 7362000 612.3795 1888.5318 1846.2295 102.7347 -212903.2628 18182.1508 0.0000 0.0000 34739.1888 -155532.0476 300.7398 -190271.2364 -155432.3848 300.3279 30.6982 61.6773 561504.5603 1.0258 1.0023 PRESSURE: 7363000 -188.266 89.1163 0.249857 89.1162 -222.222 1.44643 0.249946 1.44731 74.6407 GPRESSURE: 7363000 -101.237 128.024 -8.56748 60.948 -155.703 14.9973 34.2174 -12.2488 13.5503 PRESSAVG: 7363000 -21.2489 -11.5876 -7.8626 -11.5877 -16.3073 20.06 -7.8626 20.06 39.7549 GPRESSAVG: 7363000 -21.2885 -11.901 -7.77432 -11.376 -16.2723 19.5612 -8.29959 20.3481 39.8751 TIMING: 7363000 CPU: 19366, 0.00261295/step Wall: 19366, 0.00261295/step, 1.91399 hours remaining, 211.785156 MB of memory in use. ENERGY: 7363000 635.8749 1909.4550 1847.6762 118.4522 -212900.9823 18159.6868 0.0000 0.0000 34683.0679 -155546.7695 300.2540 -190229.8373 -155448.8674 299.7792 -111.9489 -81.1299 564342.3710 0.7329 0.7714 PRESSURE: 7364000 -61.7955 12.263 72.7399 12.263 -31.9115 125.265 72.7398 125.264 158.911 GPRESSURE: 7364000 31.0829 -59.1525 119.056 -28.0459 -73.3069 156.542 48.927 161.695 209.974 PRESSAVG: 7364000 21.7028 5.69931 6.88503 5.69934 -38.4482 3.58588 6.88497 3.58591 9.63319 GPRESSAVG: 7364000 21.597 5.66237 6.0792 5.77508 -38.4055 3.97677 7.0784 3.78163 9.61553 TIMING: 7364000 CPU: 19368.7, 0.00261067/step Wall: 19368.7, 0.00261067/step, 1.91159 hours remaining, 211.785156 MB of memory in use. ENERGY: 7364000 665.4389 1795.6004 1849.2109 106.5575 -213005.3594 18264.2106 0.0000 0.0000 34471.0070 -155853.3341 298.4182 -190324.3411 -155759.7870 299.5949 21.7345 55.9167 562366.1135 -2.3707 -2.3977 LDB: ============= START OF LOAD BALANCING ============== 19372.8 LDB: ============== END OF LOAD BALANCING =============== 19372.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19372.8 LDB: ============= START OF LOAD BALANCING ============== 19373.1 LDB: Largest compute 5797 load 0.024080 is 20.0% of average load 0.120416 LDB: Average compute 0.001347 is 1.1% of average load 0.120416 LDB: TIME 19373.1 LOAD: AVG 0.120416 MAX 0.17343 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 19373.1 LOAD: AVG 0.120416 MAX 0.17343 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 19373.1 LOAD: AVG 0.120416 MAX 0.17343 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 19373.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19373.1 PRESSURE: 7365000 -11.7046 -45.7105 45.963 -45.7105 -313.416 84.7009 45.9644 84.7002 49.8598 GPRESSURE: 7365000 13.8489 -108.553 19.9162 -32.9709 -228.236 -56.0213 104.217 62.3432 36.3615 PRESSAVG: 7365000 -16.7724 -19.4337 19.211 -19.4337 -7.28685 -15.7072 19.2111 -15.7072 34.2292 GPRESSAVG: 7365000 -16.8605 -19.2846 19.9257 -19.2575 -6.97183 -15.7097 18.8902 -15.5676 34.0622 TIMING: 7365000 CPU: 19371.3, 0.0026311/step Wall: 19371.3, 0.0026311/step, 1.92582 hours remaining, 210.542969 MB of memory in use. ENERGY: 7365000 654.8058 1836.0321 1837.4167 104.3771 -212906.9465 18067.3710 0.0000 0.0000 34638.3371 -155768.6067 299.8667 -190406.9438 -155667.2507 298.8255 -91.7537 -59.3419 563219.3922 3.3900 3.4099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7365000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7365000 WRITING COORDINATES TO RESTART FILE AT STEP 7365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7366000 156.261 -42.624 89.3721 -42.6225 -11.5497 50.0399 89.3734 50.04 118.304 GPRESSURE: 7366000 167.967 -39.5889 130.66 -6.75807 13.2379 99.1301 66.1596 35.5019 183 PRESSAVG: 7366000 22.4508 34.1991 26.2584 34.1991 -38.1656 25.1069 26.2584 25.1069 21.5194 GPRESSAVG: 7366000 22.6294 33.9888 26.2887 34.0649 -38.5801 25.5159 26.6156 24.9644 21.9337 TIMING: 7366000 CPU: 19373.9, 0.00265087/step Wall: 19373.9, 0.00265087/step, 1.93956 hours remaining, 210.542969 MB of memory in use. ENERGY: 7366000 651.8635 1889.9611 1850.3124 100.9115 -213399.2880 18556.4371 0.0000 0.0000 34452.1578 -155897.6446 298.2550 -190349.8024 -155809.3389 298.7812 87.6717 121.4015 561514.7540 1.9348 1.9943 PRESSURE: 7367000 -197.677 -64.6492 70.4591 -64.6495 52.7942 66.1621 70.4596 66.1644 -200.567 GPRESSURE: 7367000 -165.066 -100.088 108.534 -29.9062 74.5239 90.0289 40.2982 166.452 -160.97 PRESSAVG: 7367000 28.0662 38.2774 18.3912 38.2773 -23.1705 7.61927 18.3912 7.61927 -17.2441 GPRESSAVG: 7367000 28.1074 38.1103 18.6842 38.1736 -23.0501 7.65066 18.0361 7.47277 -17.4782 TIMING: 7367000 CPU: 19376.5, 0.00260348/step Wall: 19376.5, 0.00260348/step, 1.90416 hours remaining, 210.542969 MB of memory in use. ENERGY: 7367000 686.4851 1896.7442 1808.9894 98.9985 -212500.8576 17920.6053 0.0000 0.0000 34520.5108 -155568.5244 298.8467 -190089.0351 -155471.4290 298.9165 -115.1501 -83.8372 563290.0786 -4.1162 -4.1403 PRESSURE: 7368000 98.3108 -132.416 -60.1991 -132.417 -25.3921 34.2044 -60.1978 34.2059 -182.383 GPRESSURE: 7368000 145.283 -235.43 23.9778 -88.9372 5.48554 98.2136 -124.84 34.9821 -153.59 PRESSAVG: 7368000 26.6412 -2.35267 14.1319 -2.35266 -44.8685 2.82194 14.1319 2.82197 7.26894 GPRESSAVG: 7368000 26.575 -2.37016 13.7821 -2.16455 -44.5363 2.39292 14.2947 3.273 7.19638 TIMING: 7368000 CPU: 19379.2, 0.00260694/step Wall: 19379.2, 0.00260694/step, 1.90596 hours remaining, 210.542969 MB of memory in use. ENERGY: 7368000 687.4905 1896.2290 1827.9018 106.5505 -212727.6153 18225.1651 0.0000 0.0000 34491.2860 -155492.9923 298.5937 -189984.2783 -155402.6887 299.8347 -36.4883 -0.9405 563338.0801 -3.6528 -3.5883 LDB: ============= START OF LOAD BALANCING ============== 19383.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19383.3 LDB: =============== DONE WITH MIGRATION ================ 19383.3 LDB: ============= START OF LOAD BALANCING ============== 19383.6 LDB: Largest compute 5798 load 0.025604 is 21.3% of average load 0.120470 LDB: Average compute 0.001347 is 1.1% of average load 0.120470 LDB: TIME 19383.6 LOAD: AVG 0.12047 MAX 0.173721 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.73 MB LDB: TIME 19383.6 LOAD: AVG 0.12047 MAX 0.173721 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: TIME 19383.6 LOAD: AVG 0.12047 MAX 0.173721 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19383.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19383.6 PRESSURE: 7369000 -182.735 20.1795 -126.6 20.1802 -26.3715 -3.73889 -126.599 -3.73744 -209.587 GPRESSURE: 7369000 -155.629 62.2547 -97.1577 -40.2058 4.62403 -47.2745 -54.2446 24.7528 -172.87 PRESSAVG: 7369000 36.6129 2.02674 19.2062 2.02674 -17.9103 -14.647 19.2061 -14.647 -6.58424 GPRESSAVG: 7369000 36.7432 2.23021 19.7894 1.84321 -18.1612 -14.0226 19.2476 -14.9164 -6.51158 TIMING: 7369000 CPU: 19381.8, 0.00262247/step Wall: 19381.8, 0.00262247/step, 1.91659 hours remaining, 211.500000 MB of memory in use. ENERGY: 7369000 621.2898 1881.9068 1829.6427 110.2973 -212816.2433 17916.6158 0.0000 0.0000 34950.4883 -155506.0025 302.5691 -190456.4908 -155415.1751 299.7323 -139.5647 -107.9584 562759.6446 4.0394 4.0235 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7370000 WRITING COORDINATES TO RESTART FILE AT STEP 7370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7370000 217.887 -13.4182 -40.9295 -13.4176 114.98 -60.4179 -40.93 -60.4168 -283.922 GPRESSURE: 7370000 214.703 20.6326 -55.2787 -62.5546 167.528 34.1437 -64.8426 -117.962 -230.272 PRESSAVG: 7370000 36.7217 13.7437 -36.7673 13.7437 -25.0082 8.36396 -36.7672 8.36399 1.26168 GPRESSAVG: 7370000 36.7757 13.5055 -37.0698 13.6741 -24.8274 8.21057 -36.7868 8.74296 1.21822 TIMING: 7370000 CPU: 19384.4, 0.00262579/step Wall: 19384.4, 0.00262579/step, 1.91829 hours remaining, 211.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7370000 639.9822 1915.5891 1821.2736 113.5355 -213131.8275 18326.9382 0.0000 0.0000 34627.0407 -155687.4681 299.7690 -190314.5088 -155587.8263 299.9512 16.3152 50.6531 563169.9587 4.3250 4.3888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7370000 PRESSURE: 7371000 117.218 -41.4711 144.219 -41.4704 -145.169 52.6187 144.219 52.6181 -58.8194 GPRESSURE: 7371000 135.601 -83.6708 164.946 -63.2319 -137.789 78.8204 136.55 -3.65484 17.1708 PRESSAVG: 7371000 1.13434 14.1118 -15.5678 14.1118 -21.4868 -7.61875 -15.5678 -7.61874 7.74625 GPRESSAVG: 7371000 0.702089 14.2091 -15.5509 14.463 -21.3398 -7.49387 -15.4935 -7.97264 7.81732 TIMING: 7371000 CPU: 19387, 0.00261022/step Wall: 19387, 0.00261022/step, 1.90619 hours remaining, 211.570312 MB of memory in use. ENERGY: 7371000 609.4492 1883.8812 1821.1919 104.7022 -212917.6009 18165.3299 0.0000 0.0000 34699.6315 -155633.4150 300.3974 -190333.0465 -155546.6359 299.1224 -28.9233 4.9944 562649.8832 -4.2021 -4.2735 PRESSURE: 7372000 -22.1546 -163.863 -74.1314 -163.862 39.313 43.4154 -74.1312 43.4135 31.7675 GPRESSURE: 7372000 63.0456 -113.738 -83.7715 -91.0248 31.7747 47.6649 -36.9726 47.8449 47.9752 PRESSAVG: 7372000 -2.20704 -5.77442 -20.5801 -5.77439 -16.8953 -21.2587 -20.5801 -21.2587 5.83114 GPRESSAVG: 7372000 -1.70796 -5.82429 -20.6587 -6.17549 -17.0475 -21.4066 -20.9951 -21.0355 5.54644 TIMING: 7372000 CPU: 19389.6, 0.00260537/step Wall: 19389.6, 0.00260537/step, 1.90192 hours remaining, 211.570312 MB of memory in use. ENERGY: 7372000 623.9924 1905.3968 1843.1958 112.0960 -212975.6587 18403.7967 0.0000 0.0000 34403.4626 -155683.7183 297.8334 -190087.1809 -155596.8039 299.3152 16.3086 47.5985 564566.5050 -4.4237 -4.4030 LDB: ============= START OF LOAD BALANCING ============== 19393.8 LDB: ============== END OF LOAD BALANCING =============== 19393.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19393.8 LDB: ============= START OF LOAD BALANCING ============== 19394 LDB: Largest compute 5798 load 0.025024 is 20.8% of average load 0.120421 LDB: Average compute 0.001355 is 1.1% of average load 0.120421 LDB: TIME 19394 LOAD: AVG 0.120421 MAX 0.172809 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 19394 LOAD: AVG 0.120421 MAX 0.172809 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 19394 LOAD: AVG 0.120421 MAX 0.172809 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 19394 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19394 PRESSURE: 7373000 -139.677 -147.362 28.2493 -147.36 227.298 -1.45601 28.251 -1.45749 -20.3468 GPRESSURE: 7373000 -118.707 -195.426 72.057 -178.175 290.433 30.0866 21.845 73.3609 3.19293 PRESSAVG: 7373000 20.1416 -11.9468 4.89003 -11.9468 2.15868 7.24816 4.88999 7.24812 -28.5632 GPRESSAVG: 7373000 20.0054 -11.4914 4.74373 -11.6427 2.40069 6.98378 5.53476 7.32746 -28.4172 TIMING: 7373000 CPU: 19392.2, 0.00261712/step Wall: 19392.2, 0.00261712/step, 1.90977 hours remaining, 212.558594 MB of memory in use. ENERGY: 7373000 679.3872 1920.4360 1816.1418 105.5572 -212952.2828 18299.5458 0.0000 0.0000 34654.8145 -155476.4002 300.0094 -190131.2147 -155382.9369 299.5600 22.4248 58.3062 563919.3814 -2.0876 -2.0037 PRESSURE: 7374000 -18.0102 -185.053 63.4879 -185.054 51.3938 101.835 63.4877 101.834 -236.879 GPRESSURE: 7374000 -8.41316 -215.325 82.232 -169.586 45.1884 144.307 89.3262 90.1376 -149.416 PRESSAVG: 7374000 -36.4792 -45.8375 0.0365153 -45.8375 11.6573 -13.735 0.0365196 -13.735 14.6442 GPRESSAVG: 7374000 -36.2206 -45.8333 0.197332 -46.2432 11.4432 -13.4441 0.071824 -13.6977 14.7183 TIMING: 7374000 CPU: 19394.8, 0.0026031/step Wall: 19394.8, 0.0026031/step, 1.89882 hours remaining, 212.757812 MB of memory in use. ENERGY: 7374000 654.9739 1899.9371 1831.8894 103.4362 -212713.7830 18126.1085 0.0000 0.0000 34633.5329 -155463.9052 299.8252 -190097.4381 -155370.1195 299.7604 -67.8317 -37.5468 562684.6413 -3.3926 -3.3530 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7375000 WRITING COORDINATES TO RESTART FILE AT STEP 7375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7375000 -70.1374 83.5942 -150.034 83.5948 -250.077 125.014 -150.035 125.013 -154.939 GPRESSURE: 7375000 -23.0417 12.419 -122.059 98.7632 -186.567 44.4803 -204.336 120.84 -168.537 PRESSAVG: 7375000 -17.7654 -8.67355 13.7899 -8.67354 11.2896 32.2126 13.79 32.2126 -2.21881 GPRESSAVG: 7375000 -17.8642 -9.09651 13.4808 -8.29779 11.1478 32.1077 13.5831 32.2349 -2.25935 TIMING: 7375000 CPU: 19397.6, 0.00274841/step Wall: 19397.6, 0.00274841/step, 2.00405 hours remaining, 212.882812 MB of memory in use. ENERGY: 7375000 626.4928 1917.9957 1817.6896 118.5205 -212598.2354 17911.2106 0.0000 0.0000 34192.6528 -156013.6734 296.0084 -190206.3262 -155917.3337 299.3130 -158.3846 -126.0486 561226.9374 -2.8982 -2.9919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7375000 PRESSURE: 7376000 -37.3847 -95.8439 -27.3245 -95.843 -126.055 -135.281 -27.3237 -135.282 -154.045 GPRESSURE: 7376000 -18.8831 -79.5193 11.5175 -116.195 -44.4157 -97.3762 -83.5 -99.9192 -156.543 PRESSAVG: 7376000 5.11334 -22.5749 -21.9505 -22.5749 -11.9446 20.4761 -21.9505 20.4761 14.7876 GPRESSAVG: 7376000 4.79593 -22.5962 -21.2677 -22.4692 -11.5253 21.114 -22.4861 20.6386 14.8121 TIMING: 7376000 CPU: 19400.2, 0.00260316/step Wall: 19400.2, 0.00260316/step, 1.89741 hours remaining, 212.882812 MB of memory in use. ENERGY: 7376000 659.7518 1854.4237 1820.4564 122.2855 -212951.8100 18205.3296 0.0000 0.0000 34457.4883 -155832.0747 298.3011 -190289.5630 -155744.3067 299.0240 -105.8283 -73.2805 563490.8456 2.6521 2.6942 LDB: ============= START OF LOAD BALANCING ============== 19404.3 LDB: ============== END OF LOAD BALANCING =============== 19404.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19404.3 LDB: ============= START OF LOAD BALANCING ============== 19404.6 LDB: Largest compute 5798 load 0.025136 is 20.9% of average load 0.120406 LDB: Average compute 0.001356 is 1.1% of average load 0.120406 LDB: TIME 19404.6 LOAD: AVG 0.120406 MAX 0.174125 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 19404.6 LOAD: AVG 0.120406 MAX 0.174125 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 19404.6 LOAD: AVG 0.120406 MAX 0.174125 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: ============== END OF LOAD BALANCING =============== 19404.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19404.6 PRESSURE: 7377000 -211.222 -217.979 -8.86525 -217.978 -189.669 -113.814 -8.86456 -113.813 -202.722 GPRESSURE: 7377000 -224.444 -273.16 18.249 -289.06 -172.571 -140.402 -105.537 -79.4873 -118.166 PRESSAVG: 7377000 0.684521 7.45086 13.2117 7.45088 26.8796 -24.3787 13.2117 -24.3786 -12.5044 GPRESSAVG: 7377000 0.543974 7.67361 12.5975 7.46393 26.8758 -24.4045 13.8457 -25.0263 -12.375 TIMING: 7377000 CPU: 19402.8, 0.00261963/step Wall: 19402.8, 0.00261963/step, 1.90869 hours remaining, 211.457031 MB of memory in use. ENERGY: 7377000 673.8933 1895.5689 1807.5875 108.1625 -212720.1206 17861.1406 0.0000 0.0000 34480.0421 -155893.7257 298.4964 -190373.7678 -155809.8204 298.6429 -201.2042 -171.7268 559995.8179 5.0199 5.0149 PRESSURE: 7378000 -26.0669 -109.811 -163.069 -109.812 -46.34 178.156 -163.069 178.157 27.2959 GPRESSURE: 7378000 58.9863 -110.101 -90.4886 -108.659 -32.5748 134.918 -228.176 131.71 25.0432 PRESSAVG: 7378000 -26.4378 -14.5411 -11.3905 -14.5411 -2.94681 -49.5291 -11.3905 -49.5291 20.6507 GPRESSAVG: 7378000 -26.4997 -14.3595 -10.794 -14.8733 -2.94312 -50.3946 -11.6692 -48.4807 20.2581 TIMING: 7378000 CPU: 19405.4, 0.00259786/step Wall: 19405.4, 0.00259786/step, 1.89211 hours remaining, 211.660156 MB of memory in use. ENERGY: 7378000 651.5511 1923.5013 1841.7114 112.6090 -213482.9858 18360.0417 0.0000 0.0000 34606.2797 -155987.2916 299.5892 -190593.5713 -155886.2994 298.5993 -15.0370 17.1516 561557.9844 -2.9113 -3.0616 PRESSURE: 7379000 94.9945 -53.1169 -150.885 -53.1157 -268.033 82.683 -150.884 82.6826 123.619 GPRESSURE: 7379000 136.104 -96.7058 -172.741 -29.791 -183.789 224.328 -61.7254 0.83257 94.6995 PRESSAVG: 7379000 10.6907 -12.7124 -41.858 -12.7124 13.7937 -13.2867 -41.8579 -13.2868 -14.3232 GPRESSAVG: 7379000 10.7368 -12.5433 -41.9639 -12.6052 13.8706 -12.6647 -41.7424 -13.9138 -14.3139 TIMING: 7379000 CPU: 19408, 0.00260106/step Wall: 19408, 0.00260106/step, 1.89371 hours remaining, 211.660156 MB of memory in use. ENERGY: 7379000 660.2987 1811.5817 1844.9799 108.1393 -212926.9312 18133.6443 0.0000 0.0000 34475.2360 -155893.0514 298.4548 -190368.2875 -155798.5476 298.5821 -16.4731 15.6716 561326.8565 3.3871 3.4312 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7380000 WRITING COORDINATES TO RESTART FILE AT STEP 7380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7380000 -125.055 -58.9103 245.722 -58.9108 -160.161 88.0986 245.721 88.0991 151.572 GPRESSURE: 7380000 -145.595 20.8399 186.644 -89.6108 -83.4094 90.9517 246.621 53.7593 197.373 PRESSAVG: 7380000 4.92833 60.4941 -27.0121 60.4941 -22.0112 15.7935 -27.0121 15.7935 22.2362 GPRESSAVG: 7380000 4.80242 60.0314 -27.0615 60.3258 -21.9152 15.7175 -27.3096 15.7668 22.3573 TIMING: 7380000 CPU: 19410.6, 0.00263451/step Wall: 19410.6, 0.0026345/step, 1.91733 hours remaining, 211.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7380000 622.9478 1935.0631 1845.6524 110.5344 -213220.8982 18129.9858 0.0000 0.0000 34610.3262 -155966.3886 299.6243 -190576.7148 -155873.6923 298.8179 -44.5479 -10.5438 560058.9855 1.7178 1.7482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7380000 LDB: ============= START OF LOAD BALANCING ============== 19414.8 LDB: ============== END OF LOAD BALANCING =============== 19414.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19414.8 LDB: ============= START OF LOAD BALANCING ============== 19415.1 LDB: Largest compute 5798 load 0.025071 is 20.8% of average load 0.120441 LDB: Average compute 0.001353 is 1.1% of average load 0.120441 LDB: TIME 19415.1 LOAD: AVG 0.120441 MAX 0.173003 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.949 MB LDB: TIME 19415.1 LOAD: AVG 0.120441 MAX 0.173003 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: TIME 19415.1 LOAD: AVG 0.120441 MAX 0.173003 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19415.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19415.1 PRESSURE: 7381000 -64.6634 99.3966 -2.42039 99.3981 -61.8706 -143.305 -2.41986 -143.303 49.7076 GPRESSURE: 7381000 44.142 16.4533 -86.6068 142.003 -61.6379 -150.159 34.6915 -128.479 43.9328 PRESSAVG: 7381000 14.4889 10.8117 16.3139 10.8117 -10.0875 -25.5681 16.3139 -25.5681 -1.21711 GPRESSAVG: 7381000 14.7936 10.8498 16.2529 10.7056 -10.2006 -25.4688 16.6557 -25.817 -1.42709 TIMING: 7381000 CPU: 19413.3, 0.00262463/step Wall: 19413.3, 0.00262463/step, 1.90942 hours remaining, 211.015625 MB of memory in use. ENERGY: 7381000 637.6732 1917.3534 1813.7319 103.5326 -213435.9756 18327.2238 0.0000 0.0000 34800.5676 -155835.8931 301.2712 -190636.4607 -155744.5488 299.3216 -25.6088 8.8123 562291.4294 1.0614 1.0553 PRESSURE: 7382000 -2.58346 -169.521 150.245 -169.522 -172.94 -39.8454 150.245 -39.8447 -161.831 GPRESSURE: 7382000 27.7864 -106.029 171.156 -182.008 -130.021 53.9053 157.069 -32.0748 -147.447 PRESSAVG: 7382000 5.90044 13.6245 -7.01483 13.6245 16.6625 9.88257 -7.01483 9.88255 -7.08543 GPRESSAVG: 7382000 5.63224 13.5786 -6.79467 13.2761 16.7484 10.0313 -7.03398 10.0991 -7.00938 TIMING: 7382000 CPU: 19415.9, 0.00261106/step Wall: 19415.9, 0.00261106/step, 1.89882 hours remaining, 211.015625 MB of memory in use. ENERGY: 7382000 655.8096 1896.1192 1837.7800 129.1334 -212891.9338 18022.2251 0.0000 0.0000 34362.5734 -155988.2932 297.4794 -190350.8666 -155896.7465 298.6716 -112.4514 -83.2271 562689.2906 5.1592 5.1238 PRESSURE: 7383000 -19.2658 -95.566 -87.3414 -95.566 -244.549 149.595 -87.3415 149.595 3.71209 GPRESSURE: 7383000 27.1983 -87.3045 -64.2545 -34.6478 -169.946 114.392 -55.4803 128.293 -21.764 PRESSAVG: 7383000 23.3999 -1.97784 16.7723 -1.9779 -24.007 2.96237 16.7724 2.96234 -8.05363 GPRESSAVG: 7383000 23.6863 -1.62648 16.7753 -2.15393 -23.9729 2.71756 16.4269 2.99365 -8.30025 TIMING: 7383000 CPU: 19418.5, 0.00260118/step Wall: 19418.5, 0.00260118/step, 1.89091 hours remaining, 211.015625 MB of memory in use. ENERGY: 7383000 620.3560 1881.1620 1836.3669 112.7747 -212944.4398 18076.5639 0.0000 0.0000 34292.6185 -156124.5977 296.8738 -190417.2161 -156029.3056 298.5352 -86.7009 -54.8372 561664.7590 -2.8869 -2.8623 PRESSURE: 7384000 69.5088 -16.9988 -105.523 -17.0004 -53.1686 12.6968 -105.523 12.6973 -267.304 GPRESSURE: 7384000 56.7279 -9.22731 -57.3108 -6.51392 -41.278 -35.7748 -193.049 12.6122 -166.885 PRESSAVG: 7384000 14.345 21.8303 22.5476 21.8303 -4.2514 -6.27609 22.5476 -6.27607 -13.8822 GPRESSAVG: 7384000 14.4446 21.5181 22.6388 22.3356 -4.5042 -6.30916 21.9821 -6.06211 -13.5596 TIMING: 7384000 CPU: 19421.1, 0.00260229/step Wall: 19421.1, 0.00260229/step, 1.891 hours remaining, 211.015625 MB of memory in use. ENERGY: 7384000 633.0242 1859.7615 1820.0997 106.4576 -212846.8355 17962.6489 0.0000 0.0000 34538.2916 -155926.5521 299.0006 -190464.8436 -155829.7782 299.0735 -83.6547 -50.4783 561019.4906 -1.2629 -1.2064 LDB: ============= START OF LOAD BALANCING ============== 19425.2 LDB: ============== END OF LOAD BALANCING =============== 19425.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19425.2 LDB: ============= START OF LOAD BALANCING ============== 19425.5 LDB: Largest compute 5798 load 0.026224 is 21.8% of average load 0.120488 LDB: Average compute 0.001354 is 1.1% of average load 0.120488 LDB: TIME 19425.5 LOAD: AVG 0.120488 MAX 0.174286 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 19425.5 LOAD: AVG 0.120488 MAX 0.174286 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.934 MB LDB: TIME 19425.5 LOAD: AVG 0.120488 MAX 0.174286 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.934 MB LDB: ============== END OF LOAD BALANCING =============== 19425.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19425.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7385000 WRITING COORDINATES TO RESTART FILE AT STEP 7385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7385000 70.6441 -78.6022 -134.55 -78.6017 150.824 181.632 -134.549 181.632 -50.1214 GPRESSURE: 7385000 142.416 -50.8846 -59.7072 -119.85 144.118 201.464 -135.147 128.934 -26.2359 PRESSAVG: 7385000 -12.5419 -50.1795 -0.319623 -50.1794 8.92215 12.6939 -0.319625 12.6938 7.4128 GPRESSAVG: 7385000 -12.6757 -50.1373 -0.439806 -50.0312 9.07418 13.0535 0.0518917 12.1117 7.48314 TIMING: 7385000 CPU: 19423.7, 0.00263717/step Wall: 19423.7, 0.00263717/step, 1.91561 hours remaining, 211.273438 MB of memory in use. ENERGY: 7385000 639.1466 1869.4157 1823.5727 105.9418 -213209.9679 18357.1709 0.0000 0.0000 34597.8905 -155816.8298 299.5166 -190414.7203 -155725.6908 298.7039 57.1155 86.7663 562541.5727 1.2644 1.2939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7385000 PRESSURE: 7386000 -208.843 247.523 0.486394 247.524 -4.36673 106.47 0.487093 106.47 -22.4081 GPRESSURE: 7386000 -213.852 261.595 -73.3665 143.649 -8.74707 124.246 -4.80648 95.7345 76.7471 PRESSAVG: 7386000 -18.5707 14.3584 5.88445 14.3584 12.4638 -10.6615 5.88447 -10.6616 0.566141 GPRESSAVG: 7386000 -18.7626 14.2492 5.91216 14.1139 12.4598 -10.6166 5.92176 -10.2013 0.583037 TIMING: 7386000 CPU: 19426.3, 0.00260182/step Wall: 19426.3, 0.00260182/step, 1.88921 hours remaining, 211.273438 MB of memory in use. ENERGY: 7386000 645.8559 1893.9310 1828.9767 106.6737 -212829.7848 18110.2628 0.0000 0.0000 34432.4287 -155811.6559 298.0842 -190244.0846 -155718.7369 298.5244 -78.5394 -48.6174 562695.9029 -1.8469 -1.9066 PRESSURE: 7387000 71.8334 170.938 31.1534 170.938 -238.614 -88.1291 31.1543 -88.1286 -113.713 GPRESSURE: 7387000 116.455 184.851 26.5875 226.904 -206.512 -122.256 -10.1861 12.8972 -76.1213 PRESSAVG: 7387000 -19.5028 41.4616 -5.12898 41.4615 -8.01446 -14.398 -5.12899 -14.398 28.6405 GPRESSAVG: 7387000 -19.2042 41.5233 -5.32894 41.7403 -8.12153 -14.7407 -5.08852 -14.2401 28.7017 TIMING: 7387000 CPU: 19428.9, 0.00260553/step Wall: 19428.9, 0.00260553/step, 1.89118 hours remaining, 211.273438 MB of memory in use. ENERGY: 7387000 622.2851 1872.7062 1841.7250 105.4853 -212809.2765 17968.2182 0.0000 0.0000 34456.0323 -155942.8243 298.2885 -190398.8566 -155850.6708 298.6934 -93.4976 -55.3927 560269.1915 0.3744 0.4587 PRESSURE: 7388000 134.985 61.4199 151.64 61.4204 -55.8702 13.0049 151.639 13.0049 149.347 GPRESSURE: 7388000 169.665 39.3253 122.771 73.4583 -27.7622 -38.2769 112.272 -20.9123 198.536 PRESSAVG: 7388000 -2.65884 55.7526 -12.3458 55.7526 -9.16497 -16.5796 -12.3459 -16.5796 15.2091 GPRESSAVG: 7388000 -2.56789 56.0361 -11.9461 55.5036 -9.25605 -16.6075 -12.55 -16.3018 15.1949 TIMING: 7388000 CPU: 19431.5, 0.00260084/step Wall: 19431.5, 0.00260084/step, 1.88705 hours remaining, 211.273438 MB of memory in use. ENERGY: 7388000 618.6316 1912.6486 1822.7068 112.1379 -213429.7670 18350.0070 0.0000 0.0000 34361.2727 -156252.3624 297.4682 -190613.6351 -156167.2242 298.0678 76.1539 113.4795 560502.0795 1.1284 1.1237 LDB: ============= START OF LOAD BALANCING ============== 19435.7 LDB: ============== END OF LOAD BALANCING =============== 19435.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19435.7 LDB: ============= START OF LOAD BALANCING ============== 19435.9 LDB: Largest compute 5798 load 0.025008 is 20.8% of average load 0.120402 LDB: Average compute 0.001353 is 1.1% of average load 0.120402 LDB: TIME 19435.9 LOAD: AVG 0.120402 MAX 0.173147 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 19435.9 LOAD: AVG 0.120402 MAX 0.173147 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 19435.9 LOAD: AVG 0.120402 MAX 0.173147 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 19435.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19435.9 PRESSURE: 7389000 -168.257 64.138 -43.7141 64.1385 -200.514 66.4377 -43.7147 66.4377 -168.855 GPRESSURE: 7389000 -208.018 26.4862 -39.2673 36.4614 -138.527 70.0153 -47.9942 92.9962 -80.9871 PRESSAVG: 7389000 -6.16096 14.7015 7.49096 14.7015 -7.43615 27.1538 7.49096 27.1538 6.02262 GPRESSAVG: 7389000 -6.33439 14.0783 7.1844 14.9032 -7.79917 26.9737 7.4967 27.2157 6.35076 TIMING: 7389000 CPU: 19434.1, 0.00261635/step Wall: 19434.1, 0.00261635/step, 1.89758 hours remaining, 212.929688 MB of memory in use. ENERGY: 7389000 659.1759 1873.5140 1845.2262 98.6744 -213327.2393 17899.2066 0.0000 0.0000 34549.5350 -156401.9072 299.0980 -190951.4421 -156310.2865 297.6583 -179.2086 -142.5106 561733.8963 -2.5248 -2.5943 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7390000 WRITING COORDINATES TO RESTART FILE AT STEP 7390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7390000 25.577 -203.701 101.374 -203.701 162.162 121.436 101.373 121.439 -38.6516 GPRESSURE: 7390000 62.3306 -183.272 49.3767 -205.91 158.466 176.634 66.1296 105.863 20.3173 PRESSAVG: 7390000 8.68924 27.2719 -16.9675 27.2718 2.61911 24.7579 -16.9675 24.7579 -5.01791 GPRESSAVG: 7390000 8.7133 27.5658 -16.7241 27.487 2.87326 24.8709 -17.2026 24.6572 -5.45199 TIMING: 7390000 CPU: 19436.8, 0.00267346/step Wall: 19436.8, 0.00267346/step, 1.93826 hours remaining, 212.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7390000 618.1027 1863.0727 1839.3685 110.4392 -213226.4626 18206.6127 0.0000 0.0000 34376.4922 -156212.3746 297.5999 -190588.8668 -156121.0167 298.0178 49.6959 80.3714 560768.1614 2.0968 2.0449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7390000 WRITING VELOCITIES TO RESTART FILE AT STEP 7390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7391000 -74.0253 21.9053 -3.40072 21.9049 -19.9165 58.3434 -3.3998 58.3437 77.0261 GPRESSURE: 7391000 -40.3714 76.1009 -30.1293 -6.97304 7.25942 82.0618 39.1707 -74.1857 116.849 PRESSAVG: 7391000 22.8286 0.191237 -34.0713 0.19126 -34.2066 22.2087 -34.0713 22.2087 7.45623 GPRESSAVG: 7391000 23.0094 0.552929 -34.4464 -0.14828 -34.2313 22.4744 -34.0903 21.9313 7.35461 TIMING: 7391000 CPU: 19439.4, 0.00261097/step Wall: 19439.4, 0.00261098/step, 1.89223 hours remaining, 212.929688 MB of memory in use. ENERGY: 7391000 620.9041 1856.4971 1827.7301 101.2683 -212933.2792 18093.8559 0.0000 0.0000 34588.8569 -155844.1668 299.4384 -190433.0237 -155747.2105 298.3553 -5.6386 27.9123 562677.4686 -1.3072 -1.2891 PRESSURE: 7392000 -247.842 144.384 -92.2379 144.382 -25.3672 -150.201 -92.238 -150.201 -218.012 GPRESSURE: 7392000 -190.196 129.523 -7.75085 105.577 15.8714 -132.87 -99.485 -157.72 -217.916 PRESSAVG: 7392000 -6.08641 -25.2467 -4.06385 -25.2467 27.6278 19.1653 -4.06379 19.1653 -27.642 GPRESSAVG: 7392000 -6.24487 -25.3606 -3.57378 -25.0558 27.7376 18.6052 -4.35453 19.4793 -27.7734 TIMING: 7392000 CPU: 19442, 0.00260789/step Wall: 19442, 0.00260789/step, 1.88927 hours remaining, 212.929688 MB of memory in use. ENERGY: 7392000 640.8691 1825.4794 1829.3804 101.8231 -212352.6352 17874.3980 0.0000 0.0000 34351.9981 -155728.6871 297.3879 -190080.6852 -155633.6932 298.6352 -163.7406 -130.7470 562813.0025 -2.0336 -2.0935 LDB: ============= START OF LOAD BALANCING ============== 19446.2 LDB: ============== END OF LOAD BALANCING =============== 19446.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19446.2 LDB: ============= START OF LOAD BALANCING ============== 19446.4 LDB: Largest compute 5798 load 0.025198 is 20.9% of average load 0.120446 LDB: Average compute 0.001350 is 1.1% of average load 0.120446 LDB: TIME 19446.4 LOAD: AVG 0.120446 MAX 0.172149 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.445 MB LDB: TIME 19446.4 LOAD: AVG 0.120446 MAX 0.172149 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: TIME 19446.4 LOAD: AVG 0.120446 MAX 0.172149 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: ============== END OF LOAD BALANCING =============== 19446.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19446.5 PRESSURE: 7393000 -71.8707 -54.9832 -12.9129 -54.9821 -372.46 109.324 -12.9121 109.324 -95.6047 GPRESSURE: 7393000 -69.8046 -101.181 34.4121 -14.3561 -307.212 117.2 -39.0419 133.553 -61.2503 PRESSAVG: 7393000 1.62592 -16.3424 19.1038 -16.3424 -15.389 -4.51146 19.1038 -4.51146 18.287 GPRESSAVG: 7393000 1.70441 -16.3589 18.5201 -16.2436 -15.2192 -4.42718 19.645 -4.31611 18.327 TIMING: 7393000 CPU: 19444.7, 0.00261779/step Wall: 19444.7, 0.00261779/step, 1.89572 hours remaining, 210.367188 MB of memory in use. ENERGY: 7393000 626.6503 1812.1240 1858.5339 95.9725 -212648.2938 17792.9087 0.0000 0.0000 34862.5402 -155599.5642 301.8077 -190462.1044 -155508.8591 299.0757 -179.9786 -146.0891 561418.4037 1.5080 1.6041 PRESSURE: 7394000 -17.3881 145.369 -89.1979 145.369 95.4916 -133.97 -89.1986 -133.97 79.261 GPRESSURE: 7394000 19.1404 123.478 -244.781 171.934 145.236 -122.471 10.1586 -96.2035 101.706 PRESSAVG: 7394000 7.29001 12.3877 -14.1986 12.3876 -39.5351 7.76494 -14.1987 7.76499 30.749 GPRESSAVG: 7394000 7.23841 12.7351 -14.1292 12.2301 -39.8018 8.25456 -14.679 7.04423 31.0679 TIMING: 7394000 CPU: 19447.2, 0.00259866/step Wall: 19447.2, 0.00259866/step, 1.88114 hours remaining, 210.367188 MB of memory in use. ENERGY: 7394000 632.9305 1875.2014 1825.3366 99.2833 -213691.7350 18590.2031 0.0000 0.0000 34787.8871 -155880.8930 301.1614 -190668.7801 -155784.3212 299.6256 52.4548 88.6943 563387.3389 -0.4987 -0.4985 PRESSURE: 7395000 -131.863 -35.9466 92.4197 -35.9467 -107.985 -25.5643 92.4207 -25.5637 56.5549 GPRESSURE: 7395000 -31.8459 -6.1756 102.148 -58.5124 -107.587 -8.84416 31.2445 6.24392 66.608 PRESSAVG: 7395000 -18.5612 1.20087 -18.3102 1.20088 31.2755 -34.5458 -18.3102 -34.5458 -1.63954 GPRESSAVG: 7395000 -18.5213 1.16353 -18.175 1.10947 31.5385 -35.087 -18.1106 -34.0166 -1.8489 TIMING: 7395000 CPU: 19449.9, 0.00260412/step Wall: 19449.9, 0.00260412/step, 1.88437 hours remaining, 210.367188 MB of memory in use. ENERGY: 7395000 628.2176 1863.3176 1845.2551 90.3631 -212960.8399 18200.8997 0.0000 0.0000 34335.0228 -155997.7640 297.2409 -190332.7868 -155903.7791 298.7317 -61.0976 -24.2748 561977.9359 3.6916 3.7228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7395000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7395000 WRITING COORDINATES TO RESTART FILE AT STEP 7395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7396000 -147.375 96.4932 17.7035 96.4931 -174.972 133.76 17.7034 133.761 151.165 GPRESSURE: 7396000 -129.972 104.793 41.4921 144.107 -128.949 31.3343 -59.6368 170.744 198.999 PRESSAVG: 7396000 8.63369 15.5637 -13.6588 15.5636 5.41791 24.9289 -13.6588 24.9289 -19.0723 GPRESSAVG: 7396000 8.61767 15.9988 -14.3132 15.4829 5.48576 25.2328 -13.7287 24.5583 -19.1515 TIMING: 7396000 CPU: 19454, 0.00414765/step Wall: 19454, 0.00414765/step, 3.00014 hours remaining, 210.367188 MB of memory in use. ENERGY: 7396000 664.7910 1888.1911 1821.3929 103.4262 -212822.8948 18050.1505 0.0000 0.0000 34807.3100 -155487.6330 301.3296 -190294.9431 -155399.1980 298.9022 -57.0609 -19.9738 562127.9313 -1.6736 -1.6827 LDB: ============= START OF LOAD BALANCING ============== 19458.1 LDB: ============== END OF LOAD BALANCING =============== 19458.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19458.1 LDB: ============= START OF LOAD BALANCING ============== 19458.4 LDB: Largest compute 5798 load 0.025697 is 21.3% of average load 0.120376 LDB: Average compute 0.001353 is 1.1% of average load 0.120376 LDB: TIME 19458.4 LOAD: AVG 0.120376 MAX 0.17274 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.582 MB LDB: TIME 19458.4 LOAD: AVG 0.120376 MAX 0.17274 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.691 MB LDB: TIME 19458.4 LOAD: AVG 0.120376 MAX 0.17274 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.691 MB LDB: ============== END OF LOAD BALANCING =============== 19458.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19458.4 PRESSURE: 7397000 -154.974 -177.098 -32.4145 -177.098 -120.113 -141.436 -32.4137 -141.438 162.066 GPRESSURE: 7397000 -115.559 -204.904 -45.2097 -183.288 -14.8148 -141.2 4.05919 -189.259 121.263 PRESSAVG: 7397000 -0.463436 -25.8025 -12.73 -25.8025 28.7535 -32.1526 -12.7301 -32.1527 -24.8434 GPRESSAVG: 7397000 -0.412494 -26.6164 -12.0653 -25.4256 28.9276 -32.1093 -13.2081 -31.929 -25.0427 TIMING: 7397000 CPU: 19456.6, 0.00262086/step Wall: 19456.6, 0.00262086/step, 1.89503 hours remaining, 210.812500 MB of memory in use. ENERGY: 7397000 617.3744 1850.0674 1855.0212 120.5790 -213144.9841 18254.7424 0.0000 0.0000 34642.5540 -155804.6456 299.9033 -190447.1996 -155706.5908 299.7418 -37.6737 -3.0370 563275.9668 1.1489 1.1575 PRESSURE: 7398000 66.2612 153.87 -52.3066 153.869 -135.673 136.57 -52.3082 136.569 90.1937 GPRESSURE: 7398000 46.9601 126.785 -68.5601 172.974 -82.1334 111.085 -90.2459 94.2277 161.142 PRESSAVG: 7398000 7.90349 -8.67998 -1.54958 -8.67999 -1.49791 8.85988 -1.54962 8.85981 -25.3385 GPRESSAVG: 7398000 7.74528 -8.40979 -1.79651 -8.82645 -1.63709 8.7696 -1.21206 8.54062 -25.0877 TIMING: 7398000 CPU: 19459.2, 0.00260236/step Wall: 19459.2, 0.00260236/step, 1.88093 hours remaining, 210.812500 MB of memory in use. ENERGY: 7398000 635.9407 1905.0550 1839.1063 103.4238 -213249.8405 18242.3224 0.0000 0.0000 34659.5383 -155864.4540 300.0503 -190523.9923 -155773.7956 298.8203 6.9273 41.9896 560662.7761 -6.3110 -6.3265 PRESSURE: 7399000 -160.432 -74.6378 -140.847 -74.6364 -201.614 99.6556 -140.846 99.656 -114.183 GPRESSURE: 7399000 -168.12 -63.6975 8.61623 -86.166 -121.165 101.872 -145.038 83.0138 -88.7984 PRESSAVG: 7399000 22.8706 -13.9841 -15.2574 -13.9841 -32.9247 23.2568 -15.2574 23.2568 17.8146 GPRESSAVG: 7399000 22.7825 -13.611 -15.3455 -13.9695 -32.7718 23.1994 -15.5063 23.2324 17.6541 TIMING: 7399000 CPU: 19461.8, 0.00260822/step Wall: 19461.8, 0.00260822/step, 1.88444 hours remaining, 210.812500 MB of memory in use. ENERGY: 7399000 654.2337 1923.2399 1809.5126 95.9923 -213106.7430 18210.1648 0.0000 0.0000 34501.5659 -155912.0338 298.6827 -190413.5998 -155813.2323 298.4923 -158.7429 -126.0278 564140.6701 2.5868 2.5549 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7400000 WRITING COORDINATES TO RESTART FILE AT STEP 7400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7400000 119.561 -160.732 89.935 -160.732 -171.41 110.184 89.9355 110.186 -193.948 GPRESSURE: 7400000 144.859 -141.885 160.93 -174.962 -106.016 84.0175 82.8364 126.588 -200.08 PRESSAVG: 7400000 23.2126 0.739916 5.69459 0.739906 -20.9195 32.9403 5.69457 32.9402 -10.3681 GPRESSAVG: 7400000 23.2213 0.501072 5.88685 0.506735 -21.0339 32.7448 5.791 33.1517 -10.2745 TIMING: 7400000 CPU: 19464.5, 0.00261778/step Wall: 19464.5, 0.00261778/step, 1.89062 hours remaining, 210.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7400000 626.6825 1930.5678 1851.2850 101.6110 -213053.5566 18137.2954 0.0000 0.0000 34733.5118 -155672.6030 300.6907 -190406.1149 -155579.0700 299.2678 -81.9324 -53.7454 562364.3915 -2.6917 -2.6957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400000 LDB: ============= START OF LOAD BALANCING ============== 19468.6 LDB: ============== END OF LOAD BALANCING =============== 19468.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19468.6 LDB: ============= START OF LOAD BALANCING ============== 19468.9 LDB: Largest compute 5798 load 0.026378 is 21.9% of average load 0.120427 LDB: Average compute 0.001350 is 1.1% of average load 0.120427 LDB: TIME 19468.9 LOAD: AVG 0.120427 MAX 0.172426 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 19468.9 LOAD: AVG 0.120427 MAX 0.172426 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: TIME 19468.9 LOAD: AVG 0.120427 MAX 0.172426 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: ============== END OF LOAD BALANCING =============== 19468.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19468.9 PRESSURE: 7401000 175.631 -82.2262 54.4747 -82.2265 -422.597 -45.1064 54.4753 -45.1079 -144.065 GPRESSURE: 7401000 172.301 -173.571 15.1895 -41.5251 -323.861 -48.309 62.5618 -144.827 -135.281 PRESSAVG: 7401000 17.7865 -7.03255 11.4401 -7.03257 8.78701 -17.879 11.4401 -17.8789 -15.1367 GPRESSAVG: 7401000 17.6202 -6.88049 10.9282 -7.30486 8.85288 -17.442 11.4507 -18.1079 -15.1925 TIMING: 7401000 CPU: 19467.1, 0.00262571/step Wall: 19467.1, 0.00262571/step, 1.89562 hours remaining, 211.515625 MB of memory in use. ENERGY: 7401000 662.6402 1841.5656 1831.5995 107.6035 -212645.0719 18005.8681 0.0000 0.0000 34509.4015 -155686.3934 298.7505 -190195.7949 -155588.6445 299.4874 -130.3435 -95.6136 562795.5272 3.8123 3.7602 PRESSURE: 7402000 51.6153 -93.0592 -30.5099 -93.0588 37.7605 -47.4273 -30.5094 -47.4281 -151.851 GPRESSURE: 7402000 94.916 -165.973 -87.8797 -93.1305 36.0911 -58.5568 3.01999 -97.0832 -97.0574 PRESSAVG: 7402000 -1.14028 -11.7122 13.4602 -11.7123 12.8516 -10.2193 13.4602 -10.2192 7.81341 GPRESSAVG: 7402000 -1.29246 -11.5488 13.1934 -11.8005 12.3758 -10.2464 13.6281 -10.2369 7.99483 TIMING: 7402000 CPU: 19469.7, 0.00261074/step Wall: 19469.7, 0.00261074/step, 1.88409 hours remaining, 211.714844 MB of memory in use. ENERGY: 7402000 647.2065 1893.0692 1834.5091 101.3879 -212893.4760 18152.3832 0.0000 0.0000 34537.3246 -155727.5955 298.9923 -190264.9201 -155626.3219 299.3960 -20.8251 11.3166 561560.9132 6.5083 6.3594 PRESSURE: 7403000 -107.236 -159.325 -143.571 -159.327 23.5222 -231.284 -143.571 -231.284 30.857 GPRESSURE: 7403000 -45.3845 -65.6079 -119.403 -235.782 49.9843 -187.981 -181.693 -222.734 49.8998 PRESSAVG: 7403000 -7.96769 -2.97177 -42.322 -2.9718 10.2937 -2.76392 -42.322 -2.7639 12.5587 GPRESSAVG: 7403000 -7.69631 -2.96799 -41.7881 -2.3719 10.2667 -2.76981 -42.3717 -2.83789 12.3198 TIMING: 7403000 CPU: 19472.3, 0.00260485/step Wall: 19472.3, 0.00260485/step, 1.87911 hours remaining, 211.714844 MB of memory in use. ENERGY: 7403000 663.2879 1905.0564 1860.5373 103.1928 -213700.3629 18427.3345 0.0000 0.0000 34684.6601 -156056.2939 300.2678 -190740.9540 -155959.3789 298.9302 -17.6189 18.1665 561077.2653 4.9616 4.9634 PRESSURE: 7404000 388.48 -11.3176 106.372 -11.3174 10.54 42.3001 106.372 42.3012 40.9711 GPRESSURE: 7404000 400.336 59.8974 70.4156 -41.6768 52.8697 25.4451 131.779 29.9847 66.266 PRESSAVG: 7404000 -0.377397 25.4175 -24.1738 25.4175 -20.0158 24.6637 -24.1738 24.6637 27.9383 GPRESSAVG: 7404000 -0.666591 25.6935 -24.6759 24.8902 -20.0517 24.4508 -23.884 25.0449 28.0661 TIMING: 7404000 CPU: 19474.9, 0.00260127/step Wall: 19474.9, 0.00260127/step, 1.87581 hours remaining, 211.714844 MB of memory in use. ENERGY: 7404000 565.6924 1857.3759 1827.8717 106.3557 -212770.0625 18204.4820 0.0000 0.0000 34282.5025 -155925.7824 296.7863 -190208.2849 -155830.5648 298.6894 146.6636 173.1574 561624.6878 2.5151 2.4493 LDB: ============= START OF LOAD BALANCING ============== 19479 LDB: ============== END OF LOAD BALANCING =============== 19479 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19479 LDB: ============= START OF LOAD BALANCING ============== 19479.3 LDB: Largest compute 5798 load 0.026347 is 21.9% of average load 0.120441 LDB: Average compute 0.001350 is 1.1% of average load 0.120441 LDB: TIME 19479.3 LOAD: AVG 0.120441 MAX 0.174325 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.391 MB LDB: TIME 19479.3 LOAD: AVG 0.120441 MAX 0.174325 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: TIME 19479.3 LOAD: AVG 0.120441 MAX 0.174325 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: ============== END OF LOAD BALANCING =============== 19479.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19479.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7405000 WRITING COORDINATES TO RESTART FILE AT STEP 7405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7405000 -204.255 11.7386 229.377 11.7383 53.9502 150.869 229.378 150.869 -147.604 GPRESSURE: 7405000 -108.885 21.93 243.34 17.8097 12.1534 213.156 197.721 125.515 -111.584 PRESSAVG: 7405000 18.9256 -23.9007 41.8038 -23.9007 12.9884 16.4488 41.8038 16.4487 -13.5265 GPRESSAVG: 7405000 19.2243 -24.6063 42.0938 -23.7799 12.6081 16.7997 41.3903 16.2848 -13.4716 TIMING: 7405000 CPU: 19477.6, 0.00269775/step Wall: 19477.6, 0.00269775/step, 1.94463 hours remaining, 213.070312 MB of memory in use. ENERGY: 7405000 613.0576 1944.4976 1813.6016 101.5623 -213156.5032 18110.6260 0.0000 0.0000 34519.2373 -156053.9208 298.8357 -190573.1581 -155955.2751 298.6462 -99.3030 -69.4388 561226.0088 6.1292 6.1203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7405000 PRESSURE: 7406000 -350.251 -79.1319 92.1196 -79.1335 -203.359 -17.939 92.1199 -17.9398 -169.912 GPRESSURE: 7406000 -343.315 -66.136 162.915 -179.306 -131.85 -42.6217 -3.48298 -9.87001 -158.238 PRESSAVG: 7406000 24.6845 -20.9245 16.0661 -20.9245 0.410581 -4.99551 16.0661 -4.99552 -19.5574 GPRESSAVG: 7406000 24.5623 -20.3774 15.7659 -21.4691 0.511616 -5.31432 16.1491 -4.638 -19.4513 TIMING: 7406000 CPU: 19480.2, 0.00261721/step Wall: 19480.2, 0.00261721/step, 1.88585 hours remaining, 213.070312 MB of memory in use. ENERGY: 7406000 647.1571 1801.8808 1833.0540 111.4962 -212813.7483 18044.3032 0.0000 0.0000 34609.2256 -155766.6314 299.6147 -190375.8570 -155673.7232 298.4348 -241.1743 -211.1341 564210.4688 1.8459 1.8742 PRESSURE: 7407000 -197.408 34.9752 -48.6478 34.9743 -133.919 -155.056 -48.6468 -155.055 -214.598 GPRESSURE: 7407000 -191.92 -46.5966 -118.585 41.6003 -106.474 -156.184 32.5029 -111.435 -160.314 PRESSAVG: 7407000 4.16883 -6.47356 4.65317 -6.47356 21.822 -28.6125 4.65314 -28.6124 -30.0504 GPRESSAVG: 7407000 4.16531 -7.56438 4.61989 -5.54206 21.9888 -28.1938 4.89759 -28.6984 -30.0563 TIMING: 7407000 CPU: 19482.8, 0.0026083/step Wall: 19482.8, 0.0026083/step, 1.8787 hours remaining, 213.070312 MB of memory in use. ENERGY: 7407000 650.7743 1879.2823 1851.7218 108.6504 -212476.0047 17907.9710 0.0000 0.0000 34418.3961 -155659.2088 297.9627 -190077.6048 -155566.6942 298.9422 -181.9750 -152.9025 564675.4866 -1.3532 -1.3007 PRESSURE: 7408000 185.162 33.9366 155.539 33.9367 48.3258 -29.7091 155.539 -29.712 5.84665 GPRESSURE: 7408000 250.419 51.3159 147.16 66.3114 33.7529 23.77 146.974 1.22451 45.5341 PRESSAVG: 7408000 -8.78597 2.04996 27.56 2.04996 2.06003 -16.9911 27.5601 -16.9911 -6.7668 GPRESSAVG: 7408000 -8.68036 2.54232 28.0141 1.68905 1.96925 -16.9475 27.2291 -16.8477 -6.52838 TIMING: 7408000 CPU: 19485.4, 0.00260603/step Wall: 19485.4, 0.00260603/step, 1.87634 hours remaining, 213.070312 MB of memory in use. ENERGY: 7408000 624.9592 1840.8552 1865.9072 109.0821 -213563.1238 18483.6520 0.0000 0.0000 34738.6340 -155900.0341 300.7350 -190638.6681 -155808.1745 299.3082 79.7781 109.9019 560680.5284 -4.4976 -4.4132 LDB: ============= START OF LOAD BALANCING ============== 19489.6 LDB: ============== END OF LOAD BALANCING =============== 19489.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19489.6 LDB: ============= START OF LOAD BALANCING ============== 19489.8 LDB: Largest compute 5798 load 0.027770 is 23.1% of average load 0.120422 LDB: Average compute 0.001353 is 1.1% of average load 0.120422 LDB: TIME 19489.8 LOAD: AVG 0.120422 MAX 0.173013 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 19489.8 LOAD: AVG 0.120422 MAX 0.173013 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 19489.8 LOAD: AVG 0.120422 MAX 0.173013 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19489.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19489.8 PRESSURE: 7409000 -363.833 160.639 105.347 160.639 26.2594 18.7835 105.347 18.7852 -193.813 GPRESSURE: 7409000 -329.915 176.144 113.701 73.9192 27.3345 7.49783 88.1748 -46.0756 -130.633 PRESSAVG: 7409000 46.529 9.08412 -31.1851 9.08413 -17.2938 -26.9255 -31.1851 -26.9255 -7.78554 GPRESSAVG: 7409000 46.706 9.51209 -31.3351 8.73806 -17.1392 -26.8791 -31.1825 -27.1018 -8.11708 TIMING: 7409000 CPU: 19488, 0.00262519/step Wall: 19488, 0.00262519/step, 1.88941 hours remaining, 211.000000 MB of memory in use. ENERGY: 7409000 620.8083 1873.7738 1837.8674 105.8105 -212638.5323 17893.8846 0.0000 0.0000 34680.1618 -155626.2258 300.2288 -190306.3876 -155533.5657 299.3597 -177.1289 -144.4047 564731.6262 7.1499 7.1499 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7410000 WRITING COORDINATES TO RESTART FILE AT STEP 7410000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7410000 -220.715 78.733 -61.2707 78.7319 -228.67 -246.568 -61.2714 -246.566 -240.511 GPRESSURE: 7410000 -156.022 197.516 -41.4092 17.5224 -189.561 -342.573 -125.687 -181.235 -265.575 PRESSAVG: 7410000 3.37774 17.017 0.739613 17.017 14.6024 -20.8011 0.739646 -20.8011 -30.9166 GPRESSAVG: 7410000 2.94414 16.6053 0.309251 17.3217 14.5605 -20.7947 0.701947 -20.7434 -30.798 TIMING: 7410000 CPU: 19490.7, 0.00264027/step Wall: 19490.7, 0.00264027/step, 1.89953 hours remaining, 211.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7410000 632.9205 1902.7700 1855.2153 107.7507 -213024.3857 18003.1125 0.0000 0.0000 34748.2933 -155774.3234 300.8186 -190522.6167 -155677.2934 299.7250 -229.9653 -203.7193 562681.6288 -4.3122 -4.4311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7410000 WRITING VELOCITIES TO RESTART FILE AT STEP 7410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7411000 218.113 -68.6349 36.9263 -68.6354 156.788 -45.4476 36.926 -45.4478 -10.4776 GPRESSURE: 7411000 231.805 -131.211 123.423 14.3422 166.203 -168.824 72.6613 5.30743 76.2269 PRESSAVG: 7411000 -23.2113 0.271942 -2.44506 0.271933 -15.2936 -50.0019 -2.44501 -50.0019 40.5599 GPRESSAVG: 7411000 -22.9115 0.262764 -2.65319 0.398334 -15.5399 -50.054 -1.98242 -50.2363 40.6328 TIMING: 7411000 CPU: 19493.3, 0.00261342/step Wall: 19493.3, 0.00261342/step, 1.87948 hours remaining, 211.199219 MB of memory in use. ENERGY: 7411000 664.2544 1916.9468 1842.0381 109.5941 -213147.5438 18464.8190 0.0000 0.0000 34669.7808 -155480.1105 300.1390 -190149.8913 -155387.8256 299.4421 121.4745 158.0782 562013.7509 0.6850 0.7272 PRESSURE: 7412000 -132.957 -97.1972 326.467 -97.1963 3.86864 -104.403 326.468 -104.403 -63.3356 GPRESSURE: 7412000 -71.0434 -24.8828 389.069 -131.278 -31.4984 -129.717 339.224 -118.201 13.8112 PRESSAVG: 7412000 29.9679 -7.33628 -14.4859 -7.3363 -9.26444 7.86416 -14.4859 7.86421 -21.2835 GPRESSAVG: 7412000 30.0363 -7.32221 -14.4263 -7.59406 -9.30459 8.12826 -14.8671 8.37535 -21.1407 TIMING: 7412000 CPU: 19495.9, 0.00260211/step Wall: 19495.9, 0.00260211/step, 1.87063 hours remaining, 211.199219 MB of memory in use. ENERGY: 7412000 650.8186 1926.4613 1837.4100 106.2026 -212831.1927 18100.1960 0.0000 0.0000 34618.7785 -155591.3258 299.6974 -190210.1043 -155502.7834 299.7095 -64.1415 -29.5769 562204.2196 -0.1934 -0.1363 LDB: ============= START OF LOAD BALANCING ============== 19500 LDB: ============== END OF LOAD BALANCING =============== 19500 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19500.1 LDB: ============= START OF LOAD BALANCING ============== 19500.3 LDB: Largest compute 5798 load 0.026196 is 21.8% of average load 0.120396 LDB: Average compute 0.001356 is 1.1% of average load 0.120396 LDB: TIME 19500.3 LOAD: AVG 0.120396 MAX 0.173257 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 19500.3 LOAD: AVG 0.120396 MAX 0.173257 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.465 MB LDB: TIME 19500.3 LOAD: AVG 0.120396 MAX 0.173257 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.465 MB LDB: ============== END OF LOAD BALANCING =============== 19500.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19500.3 PRESSURE: 7413000 -164.154 92.1815 113.118 92.1826 -3.78777 -21.3397 113.119 -21.3396 -38.721 GPRESSURE: 7413000 -134.888 -44.1903 62.3649 148.304 -10.7207 -20.9508 107.089 -20.8084 34.5806 PRESSAVG: 7413000 -9.77235 -7.09078 17.3688 -7.09081 12.2926 15.8901 17.3688 15.8901 9.54782 GPRESSAVG: 7413000 -9.77925 -7.2226 17.3087 -6.63895 12.3231 15.95 17.7972 15.6159 9.55106 TIMING: 7413000 CPU: 19498.5, 0.00261379/step Wall: 19498.5, 0.00261379/step, 1.8783 hours remaining, 210.687500 MB of memory in use. ENERGY: 7413000 646.0060 1896.0298 1829.1064 102.8652 -213090.6950 18252.3107 0.0000 0.0000 34482.7524 -155881.6246 298.5198 -190364.3770 -155786.4440 299.2094 -68.8875 -37.0093 564119.3732 4.0227 4.0316 PRESSURE: 7414000 8.72074 -121.609 -50.6093 -121.609 229.227 217.421 -50.61 217.421 -5.83516 GPRESSURE: 7414000 55.9208 -22.0542 -111.054 -172.488 231.591 227.735 8.36049 121.311 40.4667 PRESSAVG: 7414000 -43.9463 -3.39778 10.7772 -3.39776 39.4942 -12.839 10.7772 -12.839 11.8056 GPRESSAVG: 7414000 -44.1684 -3.54967 10.8547 -3.43465 39.4423 -12.8679 10.4501 -12.777 11.7977 TIMING: 7414000 CPU: 19501.1, 0.00260255/step Wall: 19501.1, 0.00260255/step, 1.8695 hours remaining, 210.687500 MB of memory in use. ENERGY: 7414000 625.6668 1934.8631 1844.6772 106.9961 -213274.2654 18436.6171 0.0000 0.0000 34531.3923 -155794.0528 298.9409 -190325.4451 -155704.4263 298.6792 77.3710 109.3263 562171.4408 2.4512 2.3572 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7415000 WRITING COORDINATES TO RESTART FILE AT STEP 7415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7415000 -113.548 -56.3593 -128.982 -56.3592 16.9495 -118.936 -128.982 -118.936 -32.4106 GPRESSURE: 7415000 -83.0558 -29.1817 -67.945 -51.073 32.4509 -81.2116 -100.365 -118.036 23.0089 PRESSAVG: 7415000 -6.01824 11.7055 -7.82098 11.7055 -24.0779 -31.9667 -7.82092 -31.9666 25.196 GPRESSAVG: 7415000 -5.69138 11.6274 -8.12046 11.771 -24.1431 -32.0193 -7.69309 -31.5827 25.0487 TIMING: 7415000 CPU: 19503.7, 0.00262339/step Wall: 19503.7, 0.00262339/step, 1.88374 hours remaining, 210.687500 MB of memory in use. ENERGY: 7415000 649.5641 1874.7907 1845.4596 117.3339 -212935.7833 18221.1088 0.0000 0.0000 34454.3745 -155773.1517 298.2742 -190227.5263 -155678.5654 299.4863 -43.0032 -9.1986 564184.7628 -1.6334 -1.5952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7415000 PRESSURE: 7416000 -125.424 -108.83 45.164 -108.83 -192.399 0.772378 45.164 0.773444 -139.871 GPRESSURE: 7416000 -112.865 -126.754 45.7605 -66.2779 -140.098 51.6294 51.8204 -52.6142 -115.038 PRESSAVG: 7416000 14.0032 -59.3512 12.4662 -59.3512 -5.13371 4.05423 12.4662 4.05425 -4.6705 GPRESSAVG: 7416000 13.8207 -59.1372 12.8227 -60.0736 -5.11699 4.03971 12.4361 3.55729 -4.71487 TIMING: 7416000 CPU: 19506.3, 0.00260266/step Wall: 19506.3, 0.00260266/step, 1.86813 hours remaining, 210.687500 MB of memory in use. ENERGY: 7416000 648.3105 1870.2048 1847.9710 110.8070 -213022.1632 18059.5417 0.0000 0.0000 34774.5919 -155710.7364 301.0463 -190485.3283 -155609.4719 299.3763 -152.5649 -122.6669 562465.3435 1.3997 1.3296 LDB: ============= START OF LOAD BALANCING ============== 19510.5 LDB: ============== END OF LOAD BALANCING =============== 19510.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19510.5 LDB: ============= START OF LOAD BALANCING ============== 19510.8 LDB: Largest compute 5798 load 0.027392 is 22.8% of average load 0.120381 LDB: Average compute 0.001356 is 1.1% of average load 0.120381 LDB: TIME 19510.8 LOAD: AVG 0.120381 MAX 0.172659 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 19510.8 LOAD: AVG 0.120381 MAX 0.172659 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 19510.8 LOAD: AVG 0.120381 MAX 0.172659 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19510.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19510.8 PRESSURE: 7417000 138.923 48.2143 6.45035 48.2148 -56.7259 17.3635 6.44982 17.3627 134.684 GPRESSURE: 7417000 200.084 19.8512 94.3615 69.3524 -22.8968 92.6651 -73.4895 -44.4538 148.35 PRESSAVG: 7417000 -14.917 -2.86797 -4.44379 -2.86794 42.9357 -42.4814 -4.44383 -42.4814 -30.765 GPRESSAVG: 7417000 -15.0235 -2.71305 -4.44077 -2.93824 43.0648 -42.7986 -4.50757 -42.3751 -30.7027 TIMING: 7417000 CPU: 19509, 0.00262307/step Wall: 19509, 0.00262307/step, 1.88205 hours remaining, 210.757812 MB of memory in use. ENERGY: 7417000 666.2130 1915.2875 1841.8901 108.5256 -213171.6728 18458.5063 0.0000 0.0000 34631.0046 -155550.2457 299.8033 -190181.2503 -155458.9523 300.0577 72.2935 108.5125 563406.4670 -0.9154 -0.8872 PRESSURE: 7418000 -191.262 67.2504 -54.1022 67.2508 -145.559 -43.1506 -54.1023 -43.1514 -182.722 GPRESSURE: 7418000 -162.029 43.1818 -0.887106 85.2945 -123.808 6.23884 -43.5776 -27.691 -139.351 PRESSAVG: 7418000 18.0648 -0.660307 -34.5751 -0.660317 9.30542 3.0988 -34.5751 3.09882 -32.0694 GPRESSAVG: 7418000 18.0286 -0.783988 -34.3643 -0.505522 9.42112 3.2697 -34.7514 2.89861 -32.3136 TIMING: 7418000 CPU: 19511.6, 0.0026053/step Wall: 19511.6, 0.0026053/step, 1.86858 hours remaining, 210.757812 MB of memory in use. ENERGY: 7418000 638.4914 1915.9336 1832.4665 112.0972 -212551.3228 17961.3650 0.0000 0.0000 34380.8664 -155710.1028 297.6378 -190090.9692 -155619.3618 299.7713 -173.1810 -141.7295 563506.4679 -1.5664 -1.6213 PRESSURE: 7419000 -27.662 -111.263 -81.6553 -111.262 -151.065 5.9989 -81.6548 5.99832 -230.232 GPRESSURE: 7419000 -54.2108 -21.395 -96.0491 -107.101 -115.823 -23.5359 -18.0942 -25.3195 -147.086 PRESSAVG: 7419000 -0.729469 -7.6458 0.0609993 -7.64582 1.27018 4.62422 0.0610383 4.62427 2.01853 GPRESSAVG: 7419000 -0.797078 -7.69819 -0.12319 -7.39594 1.00061 4.57074 -0.101681 5.22286 2.12936 TIMING: 7419000 CPU: 19514.2, 0.00260497/step Wall: 19514.2, 0.00260497/step, 1.86762 hours remaining, 210.757812 MB of memory in use. ENERGY: 7419000 666.7321 1894.7762 1838.6366 101.6603 -213101.4577 18040.4886 0.0000 0.0000 34454.6679 -156104.4959 298.2767 -190559.1638 -156012.8040 298.8799 -136.3194 -105.7068 560891.3555 0.8531 0.7776 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7420000 WRITING COORDINATES TO RESTART FILE AT STEP 7420000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7420000 -34.1501 142.329 -96.0158 142.329 -259.563 -3.64292 -96.0161 -3.64191 -137.297 GPRESSURE: 7420000 29.0853 141.459 -111.574 135.794 -207.36 32.6785 -90.9848 -30.3774 -154.555 PRESSAVG: 7420000 13.0249 6.6722 -2.50777 6.6722 26.7342 20.4954 -2.50777 20.4953 -36.9534 GPRESSAVG: 7420000 13.1115 6.86399 -2.57594 6.33809 26.8786 20.5343 -2.6303 20.5719 -37.2223 TIMING: 7420000 CPU: 19516.8, 0.00264616/step Wall: 19516.8, 0.00264615/step, 1.89641 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7420000 642.9329 1868.3503 1835.4840 110.6395 -212630.0586 17897.4207 0.0000 0.0000 34495.6231 -155779.6081 298.6313 -190275.2311 -155681.7949 298.7194 -143.6699 -110.9431 561466.1748 0.9352 0.9226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7420000 WRITING VELOCITIES TO RESTART FILE AT STEP 7420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19521 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19521 LDB: =============== DONE WITH MIGRATION ================ 19521 LDB: ============= START OF LOAD BALANCING ============== 19521.2 LDB: Largest compute 5798 load 0.027660 is 22.9% of average load 0.120525 LDB: Average compute 0.001353 is 1.1% of average load 0.120525 LDB: TIME 19521.2 LOAD: AVG 0.120525 MAX 0.174785 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 19521.2 LOAD: AVG 0.120525 MAX 0.174785 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 19521.2 LOAD: AVG 0.120525 MAX 0.174785 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: ============== END OF LOAD BALANCING =============== 19521.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19521.2 PRESSURE: 7421000 -33.0525 -176.792 84.9342 -176.793 -336.832 -156.925 84.9343 -156.925 -166.315 GPRESSURE: 7421000 -47.3391 -93.5215 105.742 -231.471 -266.836 -229.286 125.603 -123.104 -129.699 PRESSAVG: 7421000 -15.7378 -30.8359 43.984 -30.8359 -19.8705 7.21455 43.984 7.21454 47.3763 GPRESSAVG: 7421000 -15.5546 -30.606 44.1334 -30.613 -19.9891 6.92387 43.9919 6.95572 47.5215 TIMING: 7421000 CPU: 19519.4, 0.00262007/step Wall: 19519.4, 0.00262007/step, 1.87699 hours remaining, 210.046875 MB of memory in use. ENERGY: 7421000 653.3147 1798.2870 1815.7387 107.6119 -212886.2933 18077.2335 0.0000 0.0000 34545.6276 -155888.4798 299.0642 -190434.1074 -155793.6529 298.6261 -178.7330 -147.9582 563612.1528 3.9227 3.9926 PRESSURE: 7422000 -12.6509 -70.6405 131.153 -70.6397 -462.917 -66.1606 131.153 -66.1616 -61.3239 GPRESSURE: 7422000 40.5237 -69.158 34.5008 -9.81541 -399.41 -44.4761 145.414 -111.143 -99.8223 PRESSAVG: 7422000 -30.0477 -1.13765 32.9064 -1.13766 21.8019 -0.961455 32.9064 -0.961431 25.8022 GPRESSAVG: 7422000 -30.2943 -1.2595 33.2885 -1.15287 21.6561 -0.836336 33.0883 -0.991545 25.9862 TIMING: 7422000 CPU: 19522, 0.00260101/step Wall: 19522, 0.00260101/step, 1.86261 hours remaining, 210.046875 MB of memory in use. ENERGY: 7422000 678.5113 1857.7793 1832.2998 115.0445 -213143.1265 18037.8129 0.0000 0.0000 34299.5479 -156322.1309 296.9338 -190621.6788 -156226.3330 298.2773 -178.9638 -152.9028 562279.8160 5.8521 5.7826 PRESSURE: 7423000 -156.048 52.9212 -169.892 52.9219 -68.1734 -91.3128 -169.891 -91.311 -139.971 GPRESSURE: 7423000 -107.918 -37.7287 -45.0763 127.265 -53.7232 -60.8932 -312.254 -107.04 -105.886 PRESSAVG: 7423000 24.4953 -17.4662 6.68881 -17.4662 7.77151 -21.7599 6.6888 -21.7599 -30.1029 GPRESSAVG: 7423000 24.8163 -17.2759 6.53384 -17.5914 7.60627 -21.6411 6.68225 -21.5764 -30.0649 TIMING: 7423000 CPU: 19524.7, 0.00260487/step Wall: 19524.7, 0.00260487/step, 1.86465 hours remaining, 210.046875 MB of memory in use. ENERGY: 7423000 670.4332 1848.7639 1822.2031 111.5934 -212913.4742 18031.5021 0.0000 0.0000 34557.4819 -155871.4966 299.1668 -190428.9785 -155778.4342 298.4960 -121.3974 -89.1757 562168.9763 0.7213 0.7859 PRESSURE: 7424000 30.4666 -14.9734 -5.78916 -14.9736 -260.77 -46.0159 -5.78838 -46.014 -80.7668 GPRESSURE: 7424000 66.8666 -80.6504 83.6356 -26.8068 -206.384 -66.9749 -117.235 -71.5798 -70.974 PRESSAVG: 7424000 11.0851 -12.2821 1.32579 -12.2821 -36.1945 7.54625 1.32576 7.54624 25.2758 GPRESSAVG: 7424000 11.0042 -12.6067 1.24924 -12.3808 -36.2111 7.94248 1.39468 7.33571 25.4122 TIMING: 7424000 CPU: 19527.2, 0.00259562/step Wall: 19527.2, 0.00259562/step, 1.85731 hours remaining, 210.046875 MB of memory in use. ENERGY: 7424000 625.4631 1861.4606 1837.1208 101.8510 -212928.1417 18134.8379 0.0000 0.0000 34484.1419 -155883.2664 298.5319 -190367.4083 -155790.6340 298.5213 -103.6902 -70.1637 562891.8013 0.0555 0.0684 LDB: ============= START OF LOAD BALANCING ============== 19531.4 LDB: ============== END OF LOAD BALANCING =============== 19531.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19531.4 LDB: ============= START OF LOAD BALANCING ============== 19531.7 LDB: Largest compute 5798 load 0.025247 is 21.0% of average load 0.120416 LDB: Average compute 0.001349 is 1.1% of average load 0.120416 LDB: TIME 19531.7 LOAD: AVG 0.120416 MAX 0.174746 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 19531.7 LOAD: AVG 0.120416 MAX 0.174746 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 19531.7 LOAD: AVG 0.120416 MAX 0.174746 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: ============== END OF LOAD BALANCING =============== 19531.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19531.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7425000 WRITING COORDINATES TO RESTART FILE AT STEP 7425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7425000 -103.799 227.822 -71.4077 227.822 112.507 -46.3167 -71.4072 -46.3166 -286.923 GPRESSURE: 7425000 -31.5454 193.168 -94.1432 208.261 203.402 9.41872 -60.515 -79.4028 -336.803 PRESSAVG: 7425000 -0.589748 33.8669 12.8515 33.8669 20.6957 28.8165 12.8515 28.8165 -0.920431 GPRESSAVG: 7425000 -0.688661 34.0721 12.6167 33.9942 20.8874 28.2924 13.0602 28.61 -0.958898 TIMING: 7425000 CPU: 19529.9, 0.00266195/step Wall: 19529.9, 0.00266195/step, 1.90404 hours remaining, 210.820312 MB of memory in use. ENERGY: 7425000 653.1163 1865.7192 1845.8264 106.8974 -213039.8345 18209.1682 0.0000 0.0000 34412.2216 -155946.8854 297.9092 -190359.1070 -155848.4835 298.5046 -92.7383 -54.9823 561977.1847 6.3952 6.4133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7425000 PRESSURE: 7426000 30.1379 118.849 9.84067 118.85 -67.1206 -31.836 9.8413 -31.8363 -77.5103 GPRESSURE: 7426000 74.9271 121.912 45.5719 121.13 -33.3498 -103.302 41.5524 -27.8373 -47.7556 PRESSAVG: 7426000 15.3499 -21.9398 4.53743 -21.9398 -6.01191 -2.28965 4.5374 -2.28968 -5.80702 GPRESSAVG: 7426000 15.2202 -22.2951 4.92589 -21.7054 -6.22821 -1.6329 4.62164 -2.77685 -5.48402 TIMING: 7426000 CPU: 19532.5, 0.00261209/step Wall: 19532.5, 0.00261209/step, 1.86765 hours remaining, 210.820312 MB of memory in use. ENERGY: 7426000 628.7789 1881.8388 1814.6925 100.2674 -212841.1487 18295.2534 0.0000 0.0000 34544.4079 -155575.9098 299.0536 -190120.3177 -155484.2521 298.8791 -38.1643 -2.0594 563836.0623 1.1770 1.1693 PRESSURE: 7427000 11.195 80.8816 -13.2641 80.8817 -91.6982 -218.473 -13.2642 -218.473 57.3457 GPRESSURE: 7427000 63.824 10.1688 -76.5187 105.599 -85.0344 -140.082 52.99 -217.377 97.409 PRESSAVG: 7427000 22.9889 8.92637 -45.8591 8.92637 -17.9193 4.1122 -45.8591 4.11222 11.0508 GPRESSAVG: 7427000 23.077 8.98517 -46.0451 8.64254 -17.714 3.58982 -45.8022 4.69243 10.8642 TIMING: 7427000 CPU: 19535.1, 0.00260489/step Wall: 19535.1, 0.00260489/step, 1.86177 hours remaining, 210.820312 MB of memory in use. ENERGY: 7427000 633.4313 1912.6399 1865.5367 116.3394 -212677.4992 18207.9408 0.0000 0.0000 34521.9169 -155419.6942 298.8589 -189941.6111 -155323.7205 299.7941 -7.7192 25.3995 563797.3713 5.3735 5.4091 PRESSURE: 7428000 -87.0649 -57.3454 112.595 -57.3453 -98.3704 121.751 112.594 121.752 85.7009 GPRESSURE: 7428000 -0.279674 -124.758 152.576 -50.635 -55.0202 56.7011 108.319 106.104 52.5813 PRESSAVG: 7428000 7.04787 -4.16026 -18.3988 -4.16028 6.03817 -31.7291 -18.3988 -31.7292 -0.188543 GPRESSAVG: 7428000 6.65942 -4.34838 -18.0719 -3.90568 6.25299 -31.6024 -18.1743 -31.7774 -0.085073 TIMING: 7428000 CPU: 19537.7, 0.00261486/step Wall: 19537.7, 0.00261486/step, 1.86817 hours remaining, 210.820312 MB of memory in use. ENERGY: 7428000 614.4881 1867.9872 1835.7508 110.3865 -213074.5548 18233.6939 0.0000 0.0000 34511.0773 -155901.1710 298.7650 -190412.2483 -155804.5066 299.1321 -33.2448 -0.9062 565099.9063 4.2992 4.2758 LDB: ============= START OF LOAD BALANCING ============== 19541.9 LDB: ============== END OF LOAD BALANCING =============== 19541.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19541.9 LDB: ============= START OF LOAD BALANCING ============== 19542.2 LDB: Largest compute 5798 load 0.026991 is 22.4% of average load 0.120430 LDB: Average compute 0.001353 is 1.1% of average load 0.120430 LDB: TIME 19542.2 LOAD: AVG 0.12043 MAX 0.173045 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 19542.2 LOAD: AVG 0.12043 MAX 0.173045 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.477 MB LDB: TIME 19542.2 LOAD: AVG 0.12043 MAX 0.173045 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19542.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19542.2 PRESSURE: 7429000 27.9343 -134.291 -49.6735 -134.291 -87.1193 52.7794 -49.6731 52.7795 -165.152 GPRESSURE: 7429000 26.9995 -138.697 -121.961 -129.502 -45.707 54.1284 -57.7246 51.1191 -122.108 PRESSAVG: 7429000 -15.3296 -6.27075 16.1407 -6.27072 27.1515 -7.8935 16.1407 -7.89348 -21.4855 GPRESSAVG: 7429000 -15.1209 -6.51936 16.0821 -5.9732 26.9704 -8.16959 16.0944 -7.86353 -21.8126 TIMING: 7429000 CPU: 19540.4, 0.00262449/step Wall: 19540.4, 0.00262449/step, 1.87432 hours remaining, 211.269531 MB of memory in use. ENERGY: 7429000 651.9456 1882.9712 1836.3601 109.1881 -212917.2328 18136.3836 0.0000 0.0000 34361.8782 -155938.5060 297.4734 -190300.3841 -155846.2362 298.9040 -74.7791 -46.9385 561528.9523 -3.2212 -3.3211 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7430000 WRITING COORDINATES TO RESTART FILE AT STEP 7430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7430000 17.9439 57.5284 139.933 57.5286 -117.205 -61.7964 139.933 -61.796 -163.77 GPRESSURE: 7430000 17.3688 -35.448 85.4909 60.8203 -88.5008 -37.9881 173.866 -105.445 -92.6266 PRESSAVG: 7430000 35.6038 19.228 -8.08307 19.228 12.6929 -20.3981 -8.08304 -20.3981 -10.0697 GPRESSAVG: 7430000 35.6265 19.4602 -8.34682 18.9699 12.3626 -20.4807 -8.02889 -20.5078 -10.0472 TIMING: 7430000 CPU: 19543, 0.0026221/step Wall: 19543, 0.0026221/step, 1.87189 hours remaining, 211.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7430000 682.8333 1833.0946 1849.3475 98.6981 -212651.6900 17973.3521 0.0000 0.0000 34642.6833 -155571.6812 299.9044 -190214.3645 -155477.8817 299.5662 -87.6769 -54.5862 562083.1806 12.7423 12.6473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7430000 PRESSURE: 7431000 -137.947 -47.2426 56.7389 -47.2422 -76.9364 11.0932 56.7396 11.0929 -385.126 GPRESSURE: 7431000 -150.159 49.9584 27.7588 -85.7158 -46.4916 42.3746 35.2806 -61.2477 -306.753 PRESSAVG: 7431000 -38.4644 -4.92876 -48.9254 -4.92874 32.6458 25.3372 -48.9254 25.3372 8.99784 GPRESSAVG: 7431000 -38.7211 -4.77766 -48.9214 -4.94004 32.6173 25.182 -49.1741 25.2109 8.89725 TIMING: 7431000 CPU: 19545.6, 0.00260222/step Wall: 19545.6, 0.00260222/step, 1.85697 hours remaining, 211.597656 MB of memory in use. ENERGY: 7431000 654.1068 1879.2310 1832.4710 95.1671 -212600.6489 17927.6287 0.0000 0.0000 34337.6627 -155874.3816 297.2638 -190212.0443 -155781.7746 298.7619 -200.0032 -167.8011 562351.4826 1.0597 0.9312 PRESSURE: 7432000 78.536 14.5869 138.885 14.5851 -108.532 14.9367 138.884 14.936 10.7427 GPRESSURE: 7432000 72.9655 -12.2421 85.2989 74.9451 -39.7556 27.0146 94.7409 2.33383 36.1973 PRESSAVG: 7432000 25.1082 6.35495 -5.64704 6.35493 21.3205 21.0763 -5.64709 21.0762 -34.9532 GPRESSAVG: 7432000 25.2808 6.27978 -6.19394 6.22635 21.2411 21.6034 -5.45045 20.6049 -34.9422 TIMING: 7432000 CPU: 19548.2, 0.00260178/step Wall: 19548.2, 0.00260178/step, 1.85594 hours remaining, 211.597656 MB of memory in use. ENERGY: 7432000 629.9823 1845.2626 1865.3535 110.9220 -212384.7571 18048.9746 0.0000 0.0000 34495.4484 -155388.8138 298.6297 -189884.2621 -155290.2758 299.5266 -6.4177 23.1357 563123.5342 3.8252 3.8599 LDB: ============= START OF LOAD BALANCING ============== 19552.3 LDB: ============== END OF LOAD BALANCING =============== 19552.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19552.3 LDB: ============= START OF LOAD BALANCING ============== 19552.6 LDB: Largest compute 5798 load 0.026612 is 22.1% of average load 0.120406 LDB: Average compute 0.001351 is 1.1% of average load 0.120406 LDB: TIME 19552.6 LOAD: AVG 0.120406 MAX 0.173189 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 19552.6 LOAD: AVG 0.120406 MAX 0.173189 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 19552.6 LOAD: AVG 0.120406 MAX 0.173189 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19552.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19552.6 PRESSURE: 7433000 148.961 197.467 84.142 197.468 44.9792 -45.3781 84.1422 -45.377 159.17 GPRESSURE: 7433000 159.761 118.034 179.209 208.124 145.574 -48.5318 36.8028 -83.9205 139.981 PRESSAVG: 7433000 13.2242 -11.2519 13.4898 -11.2519 5.28042 -29.8502 13.4898 -29.8501 -16.6944 GPRESSAVG: 7433000 13.4243 -10.9565 14.0608 -11.4912 5.51574 -30.0545 13.1843 -29.4759 -16.97 TIMING: 7433000 CPU: 19550.8, 0.00262059/step Wall: 19550.8, 0.00262059/step, 1.86863 hours remaining, 210.867188 MB of memory in use. ENERGY: 7433000 601.1953 1903.6466 1839.2551 101.9017 -213459.9750 18547.3342 0.0000 0.0000 34737.8037 -155728.8383 300.7278 -190466.6420 -155635.4442 299.7162 117.7035 148.4387 564791.4695 0.6034 0.6567 PRESSURE: 7434000 -159.749 -19.0167 -59.8577 -19.0157 42.6618 -124.315 -59.858 -124.317 -107.41 GPRESSURE: 7434000 -109.164 -26.6981 18.2167 -68.5049 28.6086 -194.985 -39.4821 -41.495 -37.9951 PRESSAVG: 7434000 15.7922 14.337 19.9917 14.3369 7.55683 8.60908 19.9917 8.60909 -15.8187 GPRESSAVG: 7434000 15.6348 14.1683 20.0203 14.0267 7.58607 8.87379 19.9643 8.35577 -15.5116 TIMING: 7434000 CPU: 19553.4, 0.00260056/step Wall: 19553.4, 0.00260056/step, 1.85362 hours remaining, 210.867188 MB of memory in use. ENERGY: 7434000 623.6350 1890.2857 1831.7064 99.5024 -212563.3626 18007.7654 0.0000 0.0000 34648.2863 -155462.1814 299.9529 -190110.4678 -155368.5113 299.5932 -74.8324 -39.5168 560712.9131 2.5101 2.5697 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7435000 WRITING COORDINATES TO RESTART FILE AT STEP 7435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7435000 209.885 -79.7641 16.6433 -79.7633 7.27225 32.066 16.643 32.0647 -64.5341 GPRESSURE: 7435000 253.121 -94.4239 58.5777 -40.4474 8.22489 35.5512 -48.9343 23.2864 -3.40117 PRESSAVG: 7435000 23.6618 -24.0513 -9.80424 -24.0513 -29.016 -9.98769 -9.80424 -9.9877 16.4401 GPRESSAVG: 7435000 23.8471 -24.2884 -9.82487 -23.7511 -28.9039 -9.92323 -9.70479 -9.8727 16.2065 TIMING: 7435000 CPU: 19556.1, 0.0026757/step Wall: 19556.1, 0.0026757/step, 1.90643 hours remaining, 210.867188 MB of memory in use. ENERGY: 7435000 615.0233 1885.4948 1832.2572 103.6757 -213312.6536 18310.3126 0.0000 0.0000 34837.5221 -155728.3679 301.5911 -190565.8900 -155631.0662 299.5055 50.8745 85.9815 561877.8931 3.6953 3.7166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7435000 WRITING VELOCITIES TO RESTART FILE AT STEP 7435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7436000 52.9777 86.0903 -52.8231 86.09 -10.0475 103.454 -52.8227 103.455 120.609 GPRESSURE: 7436000 90.2418 68.3946 -9.4913 16.8079 10.8036 130.045 -130.255 45.6425 153.637 PRESSAVG: 7436000 61.0704 -37.3711 -23.094 -37.3711 -23.1301 15.3436 -23.0941 15.3436 -30.7295 GPRESSAVG: 7436000 61.1726 -37.103 -22.9079 -37.4584 -23.4065 15.3855 -23.8132 15.1175 -30.6606 TIMING: 7436000 CPU: 19558.7, 0.00261356/step Wall: 19558.7, 0.00261356/step, 1.86143 hours remaining, 210.867188 MB of memory in use. ENERGY: 7436000 641.1236 1894.3701 1836.7046 115.9492 -212849.5237 18367.2204 0.0000 0.0000 34524.6121 -155469.5438 298.8822 -189994.1559 -155384.4759 299.4953 54.5130 84.8941 564847.4543 2.4036 2.3685 LDB: ============= START OF LOAD BALANCING ============== 19562.8 LDB: ============== END OF LOAD BALANCING =============== 19562.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19562.8 LDB: ============= START OF LOAD BALANCING ============== 19563.1 LDB: Largest compute 5798 load 0.027111 is 22.5% of average load 0.120374 LDB: Average compute 0.001359 is 1.1% of average load 0.120374 LDB: TIME 19563.1 LOAD: AVG 0.120374 MAX 0.172426 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.309 MB LDB: TIME 19563.1 LOAD: AVG 0.120374 MAX 0.172426 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: TIME 19563.1 LOAD: AVG 0.120374 MAX 0.172426 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19563.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19563.1 PRESSURE: 7437000 -192.505 84.9925 119.213 84.9918 -44.6569 112.931 119.213 112.932 71.7815 GPRESSURE: 7437000 -136.389 129.376 146.133 120.924 -39.0575 162.412 42.114 124.68 106.647 PRESSAVG: 7437000 8.40708 -23.683 0.488765 -23.683 0.695193 -7.05753 0.488754 -7.0575 -23.2682 GPRESSAVG: 7437000 8.41033 -23.8138 0.670808 -23.9995 0.782519 -7.2196 0.486709 -7.0478 -23.2599 TIMING: 7437000 CPU: 19561.3, 0.0026208/step Wall: 19561.3, 0.0026208/step, 1.86587 hours remaining, 212.039062 MB of memory in use. ENERGY: 7437000 628.9143 1889.1631 1841.3817 111.4650 -212908.2903 18118.7159 0.0000 0.0000 34411.5147 -155907.1356 297.9031 -190318.6503 -155809.6349 299.4050 -55.1268 -22.9333 562479.4550 -4.7220 -4.6890 PRESSURE: 7438000 -227.466 5.15694 -108.311 5.15617 -131.205 143.588 -108.312 143.587 2.38704 GPRESSURE: 7438000 -237.385 2.68419 -183.063 20.3933 -47.6529 145.066 -79.6404 128.554 33.9767 PRESSAVG: 7438000 -25.6056 5.3775 -13.264 5.37752 45.5761 5.60532 -13.264 5.60533 20.7639 GPRESSAVG: 7438000 -25.8936 5.48099 -13.8191 5.92609 45.8926 5.01381 -13.2025 6.10454 21.0561 TIMING: 7438000 CPU: 19563.9, 0.00260285/step Wall: 19563.9, 0.00260285/step, 1.85236 hours remaining, 212.039062 MB of memory in use. ENERGY: 7438000 674.5673 1825.4730 1839.8593 111.5187 -212598.4015 18056.2821 0.0000 0.0000 34616.9416 -155473.7595 299.6815 -190090.7011 -155387.8432 299.5501 -118.7612 -83.6871 564286.6381 13.5781 13.6850 PRESSURE: 7439000 66.9672 -123.838 -22.2955 -123.838 -37.9733 -38.7188 -22.2956 -38.7202 -186.232 GPRESSURE: 7439000 112.152 -86.8499 -54.0333 -171.852 -24.3789 -98.6955 -6.75109 -53.0368 -151.91 PRESSAVG: 7439000 11.3074 21.6716 -13.0461 21.6717 -42.2077 -17.2696 -13.0461 -17.2696 9.90912 GPRESSAVG: 7439000 11.634 21.4902 -12.7905 21.6229 -42.4734 -16.5437 -13.0626 -17.923 9.99679 TIMING: 7439000 CPU: 19566.5, 0.00259895/step Wall: 19566.5, 0.00259895/step, 1.84886 hours remaining, 212.039062 MB of memory in use. ENERGY: 7439000 653.2773 1883.5551 1842.5679 110.7870 -213165.9581 18278.1835 0.0000 0.0000 34554.7368 -155842.8504 299.1430 -190397.5873 -155743.6694 299.3666 -52.4127 -21.3793 563558.3787 -6.9971 -6.9475 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7440000 WRITING COORDINATES TO RESTART FILE AT STEP 7440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7440000 -145.016 -31.1636 160.996 -31.1642 -78.0177 110.584 160.998 110.584 -159.57 GPRESSURE: 7440000 -127.907 -54.1581 144.223 -101.468 -11.6089 93.4087 117.733 140.167 -142.657 PRESSAVG: 7440000 -21.4424 -30.814 -6.80869 -30.8141 35.1015 -14.3122 -6.8087 -14.3123 -7.16279 GPRESSAVG: 7440000 -21.5981 -30.4364 -6.75231 -30.9921 35.4147 -14.1488 -6.45567 -14.5194 -7.00695 TIMING: 7440000 CPU: 19569.2, 0.00265241/step Wall: 19569.2, 0.00265241/step, 1.88616 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7440000 645.5125 1899.2590 1844.0321 117.7674 -212840.8515 18126.2808 0.0000 0.0000 34551.4665 -155656.5332 299.1147 -190207.9997 -155569.7834 299.2211 -127.5348 -94.0577 561406.8880 2.1654 2.2699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7440000 LDB: ============= START OF LOAD BALANCING ============== 19573.3 LDB: ============== END OF LOAD BALANCING =============== 19573.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19573.3 LDB: ============= START OF LOAD BALANCING ============== 19573.6 LDB: Largest compute 5798 load 0.026666 is 22.2% of average load 0.120361 LDB: Average compute 0.001355 is 1.1% of average load 0.120361 LDB: TIME 19573.6 LOAD: AVG 0.120361 MAX 0.17115 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 19573.6 LOAD: AVG 0.120361 MAX 0.17115 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: TIME 19573.6 LOAD: AVG 0.120361 MAX 0.17115 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: ============== END OF LOAD BALANCING =============== 19573.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19573.6 PRESSURE: 7441000 10.1568 78.0066 -10.0772 78.0059 -39.4171 -87.1249 -10.0771 -87.1254 -54.5441 GPRESSURE: 7441000 35.648 73.359 -53.6392 -3.59215 -24.1014 -109.059 -39.8084 -42.611 -7.3862 PRESSAVG: 7441000 -18.0526 13.8577 16.109 13.8577 -7.39276 -2.36364 16.1091 -2.36361 22.1078 GPRESSAVG: 7441000 -18.1803 13.662 16.1694 13.7761 -7.12444 -2.28962 15.9445 -2.09423 22.0579 TIMING: 7441000 CPU: 19571.8, 0.0026097/step Wall: 19571.8, 0.0026097/step, 1.85506 hours remaining, 212.812500 MB of memory in use. ENERGY: 7441000 621.1589 1858.5215 1825.9682 106.2523 -212975.3285 18228.0853 0.0000 0.0000 34496.0639 -155839.2785 298.6351 -190335.3424 -155744.9924 298.8581 -27.9348 1.3868 562887.6786 -1.1125 -1.0823 PRESSURE: 7442000 -13.9219 -124.711 -36.3438 -124.711 -136.465 -209.663 -36.3436 -209.662 17.4331 GPRESSURE: 7442000 26.4051 -90.0439 -20.5494 -85.1038 -87.8668 -234.019 -94.313 -199.473 30.1607 PRESSAVG: 7442000 14.7661 -1.32613 0.789742 -1.32609 20.8801 -15.0144 0.789718 -15.0144 -18.5691 GPRESSAVG: 7442000 14.6832 -1.43665 0.434497 -1.04058 20.7541 -14.9861 0.556507 -15.254 -18.4662 TIMING: 7442000 CPU: 19574.4, 0.00259612/step Wall: 19574.4, 0.00259612/step, 1.84469 hours remaining, 213.015625 MB of memory in use. ENERGY: 7442000 640.4517 1837.2858 1839.7737 109.8282 -212938.0484 18107.3595 0.0000 0.0000 34513.0691 -155890.2804 298.7823 -190403.3495 -155796.6152 298.5049 -44.3178 -10.4337 561409.9592 5.6924 5.6571 PRESSURE: 7443000 -38.4628 63.5741 38.6258 63.5745 399.36 22.7302 38.6261 22.7302 -83.8153 GPRESSURE: 7443000 0.473305 93.7295 107.092 35.1155 434.175 42.2696 -112.703 -34.0214 -31.247 PRESSAVG: 7443000 0.659153 -1.69794 -8.72372 -1.69793 -10.3749 16.8378 -8.72372 16.8378 9.62831 GPRESSAVG: 7443000 0.640905 -1.29413 -8.29222 -1.71977 -10.2318 16.7847 -8.9188 16.7636 9.61632 TIMING: 7443000 CPU: 19577, 0.00259464/step Wall: 19577, 0.00259464/step, 1.84291 hours remaining, 213.015625 MB of memory in use. ENERGY: 7443000 687.7699 1838.2987 1853.4484 102.0403 -213630.5406 18556.9214 0.0000 0.0000 34584.4150 -156007.6469 299.3999 -190592.0619 -155918.6552 298.3900 92.3605 134.4671 561039.5608 -0.0291 0.0085 PRESSURE: 7444000 33.3354 -94.7869 -156.235 -94.7882 -157.423 112.083 -156.236 112.082 -8.96515 GPRESSURE: 7444000 61.814 -73.7348 -155.445 -48.5774 -143.979 80.6945 -213.911 85.0904 39.4382 PRESSAVG: 7444000 -39.9786 10.6023 20.6546 10.6023 11.2932 -1.58953 20.6546 -1.58952 38.9746 GPRESSAVG: 7444000 -39.8436 10.1834 21.1054 10.5556 11.2091 -2.11054 20.6771 -1.49213 39.0786 TIMING: 7444000 CPU: 19579.6, 0.0025914/step Wall: 19579.6, 0.0025914/step, 1.8399 hours remaining, 213.015625 MB of memory in use. ENERGY: 7444000 667.6600 1838.4970 1851.2031 118.3511 -212948.9088 18167.6044 0.0000 0.0000 34389.6375 -155915.9557 297.7137 -190305.5932 -155815.9830 299.0432 -44.3510 -14.2421 561940.0526 3.4297 3.4814 LDB: ============= START OF LOAD BALANCING ============== 19583.7 LDB: ============== END OF LOAD BALANCING =============== 19583.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19583.7 LDB: ============= START OF LOAD BALANCING ============== 19584 LDB: Largest compute 5798 load 0.026849 is 22.3% of average load 0.120461 LDB: Average compute 0.001352 is 1.1% of average load 0.120461 LDB: TIME 19584 LOAD: AVG 0.120461 MAX 0.172724 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 19584 LOAD: AVG 0.120461 MAX 0.172724 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 19584 LOAD: AVG 0.120461 MAX 0.172724 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 19584 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19584 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7445000 WRITING COORDINATES TO RESTART FILE AT STEP 7445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7445000 92.3093 -28.3438 28.4043 -28.3437 -82.8217 -67.2822 28.4042 -67.2814 78.3581 GPRESSURE: 7445000 118.271 7.47076 72.6381 -75.0916 3.44627 -133.629 51.6373 -4.44333 71.5727 PRESSAVG: 7445000 11.9088 1.89063 -4.73555 1.89067 -29.8544 -28.8162 -4.73557 -28.8162 17.8846 GPRESSAVG: 7445000 12.1473 1.93173 -5.13507 2.07594 -29.8014 -28.3679 -4.21306 -28.6988 17.7333 TIMING: 7445000 CPU: 19582.2, 0.00265879/step Wall: 19582.2, 0.00265879/step, 1.88701 hours remaining, 210.757812 MB of memory in use. ENERGY: 7445000 667.9048 1902.0333 1839.3102 116.0855 -213186.7965 18409.8202 0.0000 0.0000 34597.1420 -155654.5005 299.5101 -190251.6425 -155562.5052 300.0441 29.2819 64.4298 563797.8458 -0.0203 0.0264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7445000 PRESSURE: 7446000 -64.5826 124.626 85.6082 124.626 -91.6048 -101.097 85.6086 -101.098 -193.098 GPRESSURE: 7446000 -20.4857 84.3583 137.51 109.029 -65.9666 -120.622 56.2915 0.516407 -167.393 PRESSAVG: 7446000 9.89621 0.458597 53.4502 0.45857 4.71446 -13.2211 53.4502 -13.2212 -16.0929 GPRESSAVG: 7446000 9.90118 0.640756 53.444 0.418164 4.65782 -13.6965 53.1379 -13.3283 -16.1955 TIMING: 7446000 CPU: 19584.8, 0.00260089/step Wall: 19584.8, 0.00260089/step, 1.84519 hours remaining, 210.757812 MB of memory in use. ENERGY: 7446000 640.7845 1924.8789 1845.0090 104.9883 -212851.8759 18203.4445 0.0000 0.0000 34605.7107 -155527.0600 299.5843 -190132.7707 -155429.1005 299.7988 -116.4286 -84.6151 563970.4895 -0.4941 -0.5455 PRESSURE: 7447000 -69.2146 2.72938 111.49 2.72944 -255.762 -95.3045 111.489 -95.304 -185.171 GPRESSURE: 7447000 -38.9133 26.8078 88.2278 -75.9881 -250.679 -111.127 88.1523 -142.91 -131.431 PRESSAVG: 7447000 1.42374 15.085 23.0933 15.0849 -1.15006 -25.293 23.0934 -25.293 12.4376 GPRESSAVG: 7447000 1.23705 15.1663 23.2745 14.9977 -0.906228 -25.0458 23.0656 -25.3099 12.3413 TIMING: 7447000 CPU: 19587.4, 0.00258437/step Wall: 19587.4, 0.00258437/step, 1.83275 hours remaining, 210.757812 MB of memory in use. ENERGY: 7447000 648.2259 1922.7036 1824.3408 104.7380 -212337.3819 17876.0628 0.0000 0.0000 34539.4718 -155421.8391 299.0109 -189961.3110 -155319.8827 300.3336 -170.0492 -140.3408 563468.5331 4.2371 4.2240 PRESSURE: 7448000 89.6886 125.136 -12.09 125.136 160.514 -84.4249 -12.0907 -84.425 43.9836 GPRESSURE: 7448000 148.707 83.2662 -14.9167 205.955 151.768 -73.9143 19.7214 -51.9753 95.6114 PRESSAVG: 7448000 -14.6165 18.5695 6.6906 18.5695 20.4079 6.39901 6.69059 6.39903 -0.991691 GPRESSAVG: 7448000 -14.6288 18.6041 6.7161 18.4547 20.2879 6.6182 6.52172 6.5896 -0.850799 TIMING: 7448000 CPU: 19590, 0.00260167/step Wall: 19590, 0.00260167/step, 1.84429 hours remaining, 210.757812 MB of memory in use. ENERGY: 7448000 665.2899 1824.1991 1827.4791 100.5734 -213119.7682 18363.7003 0.0000 0.0000 34514.7068 -155823.8196 298.7965 -190338.5264 -155726.1422 299.7227 98.0619 132.0289 561789.1069 1.5999 1.6028 LDB: ============= START OF LOAD BALANCING ============== 19594.2 LDB: ============== END OF LOAD BALANCING =============== 19594.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19594.2 LDB: ============= START OF LOAD BALANCING ============== 19594.4 LDB: Largest compute 5798 load 0.027324 is 22.7% of average load 0.120437 LDB: Average compute 0.001351 is 1.1% of average load 0.120437 LDB: TIME 19594.4 LOAD: AVG 0.120437 MAX 0.172715 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.504 MB LDB: TIME 19594.4 LOAD: AVG 0.120437 MAX 0.172715 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: TIME 19594.4 LOAD: AVG 0.120437 MAX 0.172715 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: ============== END OF LOAD BALANCING =============== 19594.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19594.4 PRESSURE: 7449000 -62.3433 128.139 -13.328 128.14 215.124 -159.606 -13.3269 -159.607 75.0481 GPRESSURE: 7449000 -1.53026 62.4154 -12.1663 95.776 214.926 -101.906 7.23323 -172.142 109.107 PRESSAVG: 7449000 -7.40312 -22.0746 -16.1799 -22.0746 27.8391 27.5345 -16.1799 27.5345 0.671238 GPRESSAVG: 7449000 -7.41828 -21.9099 -15.9042 -22.3886 27.9596 27.1699 -15.8898 27.5483 0.654815 TIMING: 7449000 CPU: 19592.6, 0.00261809/step Wall: 19592.6, 0.00261809/step, 1.85521 hours remaining, 210.246094 MB of memory in use. ENERGY: 7449000 657.1424 1921.8776 1841.4072 116.9254 -213052.5388 18340.0685 0.0000 0.0000 34831.9137 -155343.2039 301.5426 -190175.1176 -155254.0911 299.7805 75.9430 107.5011 561361.3166 7.0357 7.0654 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7450000 WRITING COORDINATES TO RESTART FILE AT STEP 7450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7450000 71.6113 58.0342 -24.5421 58.033 -170.095 205.324 -24.5425 205.326 -133.869 GPRESSURE: 7450000 69.5656 91.2578 -122.543 58.7281 -191.352 163.161 13.2746 234.845 -19.8291 PRESSAVG: 7450000 39.9881 16.0499 2.8581 16.0499 -12.9213 -28.9052 2.85813 -28.9052 -2.4311 GPRESSAVG: 7450000 40.1397 15.6281 2.31476 16.701 -13.0467 -29.0657 3.24913 -28.7006 -2.65201 TIMING: 7450000 CPU: 19595.3, 0.00269438/step Wall: 19595.3, 0.00269438/step, 1.90852 hours remaining, 210.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7450000 648.9920 1889.4822 1828.8388 101.4150 -213320.5768 18285.1602 0.0000 0.0000 34929.0373 -155637.6513 302.3834 -190566.6886 -155533.4194 300.1682 -77.4509 -47.2053 562601.0918 8.2119 8.1470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7450000 PRESSURE: 7451000 -124.08 -13.9891 -8.21716 -13.9901 58.9054 192.415 -8.21828 192.413 73.0929 GPRESSURE: 7451000 -99.3157 -61.3683 23.8862 -26.0131 134.163 215.666 -40.6465 150.641 74.839 PRESSAVG: 7451000 -12.045 26.7211 -2.25821 26.7211 -37.8193 40.5162 -2.25822 40.5162 49.9599 GPRESSAVG: 7451000 -12.1539 27.1133 -2.24009 26.053 -37.7719 40.953 -2.51979 40.1481 50.2583 TIMING: 7451000 CPU: 19597.9, 0.00260089/step Wall: 19597.9, 0.00260089/step, 1.84157 hours remaining, 210.371094 MB of memory in use. ENERGY: 7451000 654.7416 1866.1775 1883.9421 118.9559 -212885.8959 18111.9034 0.0000 0.0000 34862.9985 -155387.1767 301.8117 -190250.1753 -155295.0712 299.8669 2.6393 36.5621 561877.2869 0.0319 0.1109 PRESSURE: 7452000 74.648 -2.40662 -67.1786 -2.40646 26.9429 -27.1479 -67.1771 -27.1481 -14.8601 GPRESSURE: 7452000 108.001 3.1042 15.0431 -38.5935 59.2932 20.1398 -149.597 3.03694 8.91464 PRESSAVG: 7452000 8.6624 10.1176 0.587809 10.1176 -13.7098 36.1594 0.587785 36.1594 12.9689 GPRESSAVG: 7452000 8.88989 9.85312 1.03545 10.4534 -13.7984 36.3561 0.713413 36.2901 13.0193 TIMING: 7452000 CPU: 19600.5, 0.00260036/step Wall: 19600.5, 0.00260036/step, 1.84048 hours remaining, 210.371094 MB of memory in use. ENERGY: 7452000 587.6063 1937.1838 1840.1901 100.2997 -212846.5016 18145.3499 0.0000 0.0000 34674.5300 -155561.3418 300.1801 -190235.8718 -155467.0333 299.7731 28.9103 58.7364 562097.4333 2.6405 2.7036 LDB: ============= START OF LOAD BALANCING ============== 19604.7 LDB: ============== END OF LOAD BALANCING =============== 19604.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19604.7 LDB: ============= START OF LOAD BALANCING ============== 19604.9 LDB: Largest compute 5798 load 0.027103 is 22.5% of average load 0.120411 LDB: Average compute 0.001350 is 1.1% of average load 0.120411 LDB: TIME 19604.9 LOAD: AVG 0.120411 MAX 0.173613 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 19604.9 LOAD: AVG 0.120411 MAX 0.173613 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 19604.9 LOAD: AVG 0.120411 MAX 0.173613 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19604.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19604.9 PRESSURE: 7453000 -202.231 49.3264 -81.4673 49.3264 118.015 157.028 -81.4681 157.029 -154.442 GPRESSURE: 7453000 -118.117 32.7217 -65.1165 63.6871 150.068 118.949 -88.2684 158.745 -183.811 PRESSAVG: 7453000 31.3297 8.57282 -12.921 8.57282 -37.4901 9.40609 -12.921 9.40612 2.61863 GPRESSAVG: 7453000 31.3324 8.35793 -13.0576 8.6887 -37.5852 9.14865 -13.1574 9.19063 2.85379 TIMING: 7453000 CPU: 19603.1, 0.00261609/step Wall: 19603.1, 0.00261609/step, 1.85089 hours remaining, 210.757812 MB of memory in use. ENERGY: 7453000 619.2087 1856.1254 1879.3572 106.9667 -212649.3162 17979.7226 0.0000 0.0000 34607.0909 -155600.8446 299.5962 -190207.9355 -155507.8224 299.4909 -79.5528 -50.6199 562308.7641 -1.1806 -1.1330 PRESSURE: 7454000 -111.703 -116.906 134.479 -116.906 10.999 25.521 134.477 25.5216 76.2062 GPRESSURE: 7454000 -76.802 -83.4194 171.323 -84.4914 30.9143 37.1454 177.242 60.8407 103.934 PRESSAVG: 7454000 -3.88232 -14.3451 28.8681 -14.3451 -3.43227 -8.36949 28.8681 -8.3695 25.4741 GPRESSAVG: 7454000 -3.81326 -14.5159 28.8948 -14.6403 -3.19633 -8.15399 29.033 -8.03979 25.2549 TIMING: 7454000 CPU: 19605.7, 0.00260159/step Wall: 19605.7, 0.00260159/step, 1.8399 hours remaining, 210.757812 MB of memory in use. ENERGY: 7454000 643.2814 1872.7505 1868.1886 109.7521 -213059.9022 18159.4535 0.0000 0.0000 34648.8217 -155757.6545 299.9575 -190406.4762 -155664.5087 299.5405 -8.1660 19.3488 563707.8667 6.0532 6.0818 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7455000 WRITING COORDINATES TO RESTART FILE AT STEP 7455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7455000 -63.0376 -7.41965 -99.9261 -7.42077 151.901 67.9762 -99.9257 67.9751 41.0222 GPRESSURE: 7455000 -19.8136 -62.1524 -75.8514 -54.606 200.83 139.626 -22.6735 57.0264 46.6036 PRESSAVG: 7455000 -4.36586 -23.6785 -15.9104 -23.6785 -7.12719 -2.26459 -15.9104 -2.26459 11.1382 GPRESSAVG: 7455000 -4.83843 -23.6392 -16.3212 -23.7023 -6.81786 -1.65594 -15.8209 -2.59989 11.2099 TIMING: 7455000 CPU: 19608.4, 0.0026241/step Wall: 19608.4, 0.0026241/step, 1.8551 hours remaining, 210.882812 MB of memory in use. ENERGY: 7455000 658.6387 1847.4791 1851.1721 115.0053 -212987.7689 18238.9955 0.0000 0.0000 34593.8447 -155682.6336 299.4816 -190276.4783 -155588.6895 299.1615 43.2952 75.8733 561711.1271 -0.1183 -0.1488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7455000 PRESSURE: 7456000 -267.118 -20.5312 -41.8149 -20.5321 -234.299 64.1641 -41.815 64.1637 102.821 GPRESSURE: 7456000 -178.614 17.0978 -119.123 33.4984 -182.705 67.0303 29.7522 64.414 77.9082 PRESSAVG: 7456000 -62.9522 -5.52486 -19.1088 -5.52482 -8.76478 -10.7749 -19.1088 -10.7749 65.7541 GPRESSAVG: 7456000 -62.563 -5.63274 -19.1106 -5.90865 -8.93395 -10.8427 -19.4177 -10.7994 65.7212 TIMING: 7456000 CPU: 19611, 0.00260801/step Wall: 19611, 0.00260801/step, 1.84299 hours remaining, 210.882812 MB of memory in use. ENERGY: 7456000 631.6823 1942.7706 1842.4819 104.5966 -213100.5368 18063.6421 0.0000 0.0000 34684.2711 -155831.0923 300.2644 -190515.3634 -155744.0682 299.2571 -132.8652 -94.4701 561667.6446 -1.9876 -1.9253 LDB: ============= START OF LOAD BALANCING ============== 19615.1 LDB: ============== END OF LOAD BALANCING =============== 19615.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19615.1 LDB: ============= START OF LOAD BALANCING ============== 19615.4 LDB: Largest compute 5798 load 0.028217 is 23.4% of average load 0.120474 LDB: Average compute 0.001349 is 1.1% of average load 0.120474 LDB: TIME 19615.4 LOAD: AVG 0.120474 MAX 0.173521 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 19615.4 LOAD: AVG 0.120474 MAX 0.173521 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.398 MB LDB: TIME 19615.4 LOAD: AVG 0.120474 MAX 0.173521 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19615.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19615.4 PRESSURE: 7457000 107.455 12.5759 49.0488 12.5759 51.1962 -49.4027 49.0488 -49.4035 -47.764 GPRESSURE: 7457000 141.153 -47.9157 39.7227 88.0917 135.542 -59.1045 41.2942 -107.473 -57.8292 PRESSAVG: 7457000 22.7915 -1.01167 40.1736 -1.01168 -28.122 25.3432 40.1737 25.3431 35.0941 GPRESSAVG: 7457000 22.7409 -1.54736 40.5468 -0.570558 -28.1121 24.8102 39.7469 25.8086 35.2911 TIMING: 7457000 CPU: 19613.6, 0.0026121/step Wall: 19613.6, 0.0026121/step, 1.84516 hours remaining, 211.582031 MB of memory in use. ENERGY: 7457000 634.7598 1856.3943 1839.4195 107.2499 -213135.5922 18211.2625 0.0000 0.0000 34614.1854 -155872.3207 299.6577 -190486.5061 -155768.6413 298.4550 36.9625 72.9554 560918.8675 9.9212 9.9733 PRESSURE: 7458000 -113.426 43.427 47.4664 43.4263 -348.61 -87.7186 47.4676 -87.7174 -212.463 GPRESSURE: 7458000 -28.5464 30.1154 -3.03977 31.756 -324.427 -8.9231 6.36049 -62.3384 -229.198 PRESSAVG: 7458000 23.5994 1.05358 5.87705 1.0536 10.5025 8.9737 5.87704 8.97373 -33.5913 GPRESSAVG: 7458000 23.8111 1.1764 6.22001 1.53296 10.5986 8.99002 6.12261 8.94145 -33.6538 TIMING: 7458000 CPU: 19616.2, 0.00260545/step Wall: 19616.2, 0.00260545/step, 1.83973 hours remaining, 211.855469 MB of memory in use. ENERGY: 7458000 662.3796 1904.2410 1835.0888 114.2488 -212842.1821 17923.5355 0.0000 0.0000 34907.2095 -155495.4788 302.1944 -190402.6884 -155399.4926 299.1680 -224.8329 -194.0574 562112.3047 0.1702 0.2520 PRESSURE: 7459000 9.96677 35.1711 -228.632 35.1716 162.476 82.9351 -228.633 82.9357 52.8779 GPRESSURE: 7459000 8.195 76.1298 -80.3857 -20.7874 232.577 110.708 -207.278 60.7619 84.5328 PRESSAVG: 7459000 4.78138 10.4093 10.3133 10.4093 18.8495 15.6698 10.3133 15.6697 -11.0112 GPRESSAVG: 7459000 4.51419 10.6788 9.98697 10.1965 18.9798 15.8581 10.4703 15.5301 -10.7795 TIMING: 7459000 CPU: 19618.8, 0.00259983/step Wall: 19618.8, 0.00259983/step, 1.83505 hours remaining, 211.855469 MB of memory in use. ENERGY: 7459000 616.6804 1930.5809 1861.6216 106.4464 -213011.3117 18237.7967 0.0000 0.0000 34483.2312 -155774.9546 298.5240 -190258.1857 -155687.6838 299.8329 75.1069 108.4348 562238.0406 4.2066 4.2382 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7460000 WRITING COORDINATES TO RESTART FILE AT STEP 7460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7460000 -117.11 -54.5833 57.1594 -54.5826 161.814 -111.702 57.1596 -111.701 -42.1372 GPRESSURE: 7460000 -70.0264 -73.8356 16.2446 -103.576 156.804 -32.5364 121.625 -221.292 5.72218 PRESSAVG: 7460000 -4.35047 13.9605 15.1374 13.9605 -22.5636 31.31 15.1374 31.31 29.8558 GPRESSAVG: 7460000 -4.26252 13.9224 15.1782 13.3312 -22.4511 30.9188 14.8729 30.8019 29.7164 TIMING: 7460000 CPU: 19621.4, 0.0026512/step Wall: 19621.4, 0.0026512/step, 1.87057 hours remaining, 211.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7460000 633.7414 1863.6704 1833.3675 99.8578 -213139.2604 18301.0653 0.0000 0.0000 34603.9595 -155803.5985 299.5691 -190407.5580 -155707.1771 298.9412 0.8554 30.8332 562409.8892 0.9806 1.0009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7460000 LDB: ============= START OF LOAD BALANCING ============== 19625.6 LDB: ============== END OF LOAD BALANCING =============== 19625.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19625.6 LDB: ============= START OF LOAD BALANCING ============== 19625.9 LDB: Largest compute 5798 load 0.027388 is 22.8% of average load 0.120336 LDB: Average compute 0.001348 is 1.1% of average load 0.120336 LDB: TIME 19625.9 LOAD: AVG 0.120336 MAX 0.171043 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.086 MB LDB: TIME 19625.9 LOAD: AVG 0.120336 MAX 0.171043 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: TIME 19625.9 LOAD: AVG 0.120336 MAX 0.171043 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: ============== END OF LOAD BALANCING =============== 19625.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19625.9 PRESSURE: 7461000 62.8439 126.827 -64.2182 126.827 2.87265 9.79154 -64.2171 9.79129 14.7172 GPRESSURE: 7461000 84.1286 114.228 -128.422 144.078 70.9996 17.3395 -28.9479 79.4677 19.7076 PRESSAVG: 7461000 17.8245 -15.0306 16.3587 -15.0305 -20.9319 -8.74605 16.3587 -8.74605 11.1562 GPRESSAVG: 7461000 17.7883 -15.2664 16.3565 -14.5829 -20.8539 -8.81196 16.7983 -8.42324 11.1836 TIMING: 7461000 CPU: 19624.1, 0.0026215/step Wall: 19624.1, 0.0026215/step, 1.84889 hours remaining, 210.246094 MB of memory in use. ENERGY: 7461000 643.3106 1887.2315 1822.6805 99.2468 -212866.3149 18013.1825 0.0000 0.0000 34643.9565 -155756.7064 299.9154 -190400.6630 -155656.0404 298.8222 26.8112 58.2786 561008.6093 2.6829 2.7060 PRESSURE: 7462000 -88.3446 105.867 -159.073 105.866 -69.1171 63.7022 -159.073 63.6998 -181.686 GPRESSURE: 7462000 -93.9217 72.32 -128.569 137.853 -11.5184 40.3451 -223.969 69.1238 -128.592 PRESSAVG: 7462000 14.9592 7.94295 8.10028 7.94296 5.59404 -10.5958 8.1003 -10.5957 -10.3688 GPRESSAVG: 7462000 15.0698 7.8796 8.07669 8.19549 5.60954 -10.8508 7.76574 -10.3046 -10.3276 TIMING: 7462000 CPU: 19626.7, 0.00261046/step Wall: 19626.7, 0.00261046/step, 1.84038 hours remaining, 210.246094 MB of memory in use. ENERGY: 7462000 619.8737 1840.1576 1839.5746 111.3302 -212957.8986 18027.8017 0.0000 0.0000 34279.8015 -156239.3592 296.7629 -190519.1608 -156147.0356 298.7850 -113.0491 -78.0106 562507.9109 3.3948 3.4506 PRESSURE: 7463000 -195.232 -145.96 29.587 -145.961 84.8869 76.2567 29.5866 76.2556 48.0956 GPRESSURE: 7463000 -142.866 -101.825 98.3715 -116.995 97.5503 113.584 86.0163 32.0226 93.6653 PRESSAVG: 7463000 5.06214 -13.0131 -14.6619 -13.0131 26.5576 29.6665 -14.6619 29.6665 -16.2616 GPRESSAVG: 7463000 4.96976 -12.9901 -15.1341 -12.9047 26.6097 29.6129 -14.3253 29.2945 -16.2728 TIMING: 7463000 CPU: 19629.3, 0.00261189/step Wall: 19629.3, 0.00261189/step, 1.84066 hours remaining, 210.246094 MB of memory in use. ENERGY: 7463000 654.1493 1850.1220 1810.4150 109.5906 -213207.1440 18218.6768 0.0000 0.0000 34766.4477 -155797.7425 300.9758 -190564.1902 -155702.4035 298.2272 -20.7500 16.1164 561671.9597 5.1194 5.1022 PRESSURE: 7464000 215.738 -160.097 39.2194 -160.097 -147.061 -39.7626 39.2192 -39.7627 -64.4728 GPRESSURE: 7464000 201.193 -114.271 81.7745 -257.411 -48.8624 -59.6456 64.9519 -4.34387 -51.4813 PRESSAVG: 7464000 42.2421 -26.7406 8.40418 -26.7406 -11.0141 36.3539 8.40418 36.3539 -37.973 GPRESSAVG: 7464000 42.0519 -27.0657 8.59138 -26.6964 -10.9458 36.5998 8.4491 36.4958 -37.9044 TIMING: 7464000 CPU: 19631.9, 0.00260217/step Wall: 19631.9, 0.00260217/step, 1.83308 hours remaining, 210.246094 MB of memory in use. ENERGY: 7464000 622.3259 1917.8282 1811.0092 106.2207 -213195.9605 18455.5179 0.0000 0.0000 34314.5307 -155968.5279 297.0635 -190283.0586 -155873.9745 298.1319 1.4014 33.6164 563591.9302 -2.2483 -2.2661 LDB: ============= START OF LOAD BALANCING ============== 19636 LDB: ============== END OF LOAD BALANCING =============== 19636 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19636 LDB: ============= START OF LOAD BALANCING ============== 19636.3 LDB: Largest compute 5798 load 0.027092 is 22.5% of average load 0.120420 LDB: Average compute 0.001356 is 1.1% of average load 0.120420 LDB: TIME 19636.3 LOAD: AVG 0.12042 MAX 0.173147 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 19636.3 LOAD: AVG 0.12042 MAX 0.173147 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: TIME 19636.3 LOAD: AVG 0.12042 MAX 0.173147 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19636.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19636.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7465000 WRITING COORDINATES TO RESTART FILE AT STEP 7465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7465000 -37.2323 22.2974 67.4081 22.2981 -197.429 82.5862 67.4081 82.5859 -236.642 GPRESSURE: 7465000 45.1065 25.2188 84.8556 20.3229 -195.298 32.4557 84.4774 159.55 -217.489 PRESSAVG: 7465000 -27.391 13.0704 -2.5838 13.0704 29.7783 19.5482 -2.58379 19.5481 11.0864 GPRESSAVG: 7465000 -27.0308 13.2916 -2.83983 12.9455 29.5996 19.5045 -2.44839 19.8701 10.9479 TIMING: 7465000 CPU: 19634.6, 0.00270735/step Wall: 19634.6, 0.00270735/step, 1.90643 hours remaining, 212.355469 MB of memory in use. ENERGY: 7465000 628.1503 1798.2716 1829.5755 115.0431 -212879.4324 18067.7676 0.0000 0.0000 34633.0086 -155807.6157 299.8206 -190440.6243 -155704.7212 298.5953 -157.1012 -122.5601 562648.0225 4.4912 4.5056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7465000 PRESSURE: 7466000 -73.1243 81.2733 -61.1787 81.2725 -177.729 61.8592 -61.1792 61.8594 68.2803 GPRESSURE: 7466000 -64.479 71.9868 -104.092 64.5748 -112.635 66.0653 -45.3424 33.4348 100.437 PRESSAVG: 7466000 -0.761149 -19.0368 7.09166 -19.0368 -1.82963 -11.5369 7.09165 -11.5369 -7.65775 GPRESSAVG: 7466000 -0.874373 -19.2153 6.99114 -19.178 -1.43703 -11.6195 6.99065 -12.1169 -7.76503 TIMING: 7466000 CPU: 19637.2, 0.00260429/step Wall: 19637.2, 0.00260429/step, 1.83313 hours remaining, 212.355469 MB of memory in use. ENERGY: 7466000 661.7647 1889.0370 1847.4599 90.4483 -212655.2619 18066.5640 0.0000 0.0000 34579.9931 -155519.9948 299.3617 -190099.9879 -155419.1417 299.6666 -60.8578 -25.5589 562928.9895 -3.4162 -3.3588 PRESSURE: 7467000 107.844 93.7381 30.7171 93.7387 88.9792 -12.6056 30.7169 -12.6064 52.3619 GPRESSURE: 7467000 165.132 -42.9667 15.863 34.2256 115.596 -61.217 -13.0884 42.6058 60.7 PRESSAVG: 7467000 5.46142 25.112 -0.412144 25.1121 -8.25142 -6.2246 -0.412189 -6.22458 5.01313 GPRESSAVG: 7467000 5.46296 24.9881 -0.128306 25.6064 -8.42375 -6.10027 -0.263214 -5.80279 5.33296 TIMING: 7467000 CPU: 19639.8, 0.00260352/step Wall: 19639.8, 0.00260352/step, 1.83186 hours remaining, 212.355469 MB of memory in use. ENERGY: 7467000 648.3778 1927.8054 1862.9580 108.8136 -212922.1573 18314.3828 0.0000 0.0000 34519.3171 -155540.5027 298.8364 -190059.8197 -155450.9548 300.2178 83.0619 113.8093 561887.8615 0.7410 0.7907 PRESSURE: 7468000 -302.435 -35.1759 65.1962 -35.1765 -54.5025 -5.69035 65.1965 -5.68894 -347.874 GPRESSURE: 7468000 -321.547 -95.8637 -7.08114 -63.156 -9.12191 84.3557 67.1466 -86.08 -272.231 PRESSAVG: 7468000 3.77388 -28.3768 5.61688 -28.3768 -14.116 -26.2244 5.61689 -26.2244 13.3216 GPRESSAVG: 7468000 3.92387 -27.9645 5.81776 -28.7411 -14.4114 -26.0804 5.22227 -26.475 13.4459 TIMING: 7468000 CPU: 19642.4, 0.00259583/step Wall: 19642.4, 0.00259583/step, 1.82573 hours remaining, 212.355469 MB of memory in use. ENERGY: 7468000 667.5444 1859.1383 1844.6761 112.1041 -212670.1282 17967.3480 0.0000 0.0000 34803.3986 -155415.9186 301.2957 -190219.3172 -155314.1143 299.6720 -234.9369 -200.9666 562940.8636 0.9932 0.9861 LDB: ============= START OF LOAD BALANCING ============== 19646.5 LDB: ============== END OF LOAD BALANCING =============== 19646.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19646.6 LDB: ============= START OF LOAD BALANCING ============== 19646.8 LDB: Largest compute 5798 load 0.027169 is 22.6% of average load 0.120325 LDB: Average compute 0.001356 is 1.1% of average load 0.120325 LDB: TIME 19646.8 LOAD: AVG 0.120325 MAX 0.174961 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.871 MB LDB: TIME 19646.8 LOAD: AVG 0.120325 MAX 0.174961 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: TIME 19646.8 LOAD: AVG 0.120325 MAX 0.174961 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19646.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19646.8 PRESSURE: 7469000 -110.287 -69.5393 48.2462 -69.5405 101.373 91.1379 48.2453 91.1378 -215.639 GPRESSURE: 7469000 -118.303 -18.9631 68.1943 -67.5497 99.5814 76.1494 18.8164 72.3245 -111.467 PRESSAVG: 7469000 -20.4111 -22.7324 10.1352 -22.7324 -17.7475 9.73387 10.1352 9.73386 30.0417 GPRESSAVG: 7469000 -20.3171 -22.7725 10.016 -22.6312 -17.4714 9.06464 10.3752 10.1613 29.9753 TIMING: 7469000 CPU: 19645, 0.00262015/step Wall: 19645, 0.00262015/step, 1.84211 hours remaining, 211.652344 MB of memory in use. ENERGY: 7469000 607.9073 1937.2445 1835.0422 104.7240 -212269.5976 17840.9517 0.0000 0.0000 34498.7798 -155444.9479 298.6586 -189943.7278 -155356.1761 300.1858 -74.8512 -43.3959 561492.0150 -2.7056 -2.6044 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7470000 WRITING COORDINATES TO RESTART FILE AT STEP 7470000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7470000 -83.1495 56.0254 81.3009 56.0249 -114.893 -193.332 81.3008 -193.332 -161.119 GPRESSURE: 7470000 -63.0606 49.4691 18.5418 106.305 -27.1778 -138.692 85.698 -243.09 -180.038 PRESSAVG: 7470000 -8.39138 25.4304 -11.6114 25.4305 14.6067 -27.9819 -11.6115 -27.9818 7.57257 GPRESSAVG: 7470000 -8.54164 25.4561 -11.5378 25.3169 14.4629 -27.8452 -11.4339 -28.5423 7.87727 TIMING: 7470000 CPU: 19647.7, 0.00263903/step Wall: 19647.7, 0.00263903/step, 1.85465 hours remaining, 211.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7470000 646.0135 1846.0962 1860.6727 117.7286 -212626.8464 17928.8176 0.0000 0.0000 34607.9754 -155619.5424 299.6039 -190227.5178 -155526.6702 300.2703 -119.7205 -90.0920 562266.4928 4.5960 4.5995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7470000 WRITING VELOCITIES TO RESTART FILE AT STEP 7470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7471000 -242.774 38.4453 16.3988 38.4444 -243.758 -5.41762 16.3977 -5.41603 -64.619 GPRESSURE: 7471000 -144.098 47.8898 124.941 24.0089 -268.419 -54.1569 -64.0555 14.796 -35.0722 PRESSAVG: 7471000 6.72868 -8.15202 -7.82291 -8.15203 1.37417 3.67462 -7.82292 3.67465 12.6984 GPRESSAVG: 7471000 6.9814 -8.52039 -7.98056 -8.09522 1.29399 3.82857 -7.89186 4.08519 12.3402 TIMING: 7471000 CPU: 19650.3, 0.00261843/step Wall: 19650.3, 0.00261843/step, 1.83945 hours remaining, 211.652344 MB of memory in use. ENERGY: 7471000 621.8565 1924.8750 1842.2607 96.6200 -212703.8800 17942.9961 0.0000 0.0000 34574.1432 -155701.1284 299.3110 -190275.2716 -155604.8285 299.1131 -183.7172 -149.1962 562697.2297 6.9338 6.8718 PRESSURE: 7472000 -297.076 -27.8691 49.6456 -27.87 -116.322 202.311 49.6452 202.309 -306.011 GPRESSURE: 7472000 -294.531 -17.2365 -16.8279 -55.3209 -101.607 168.811 92.2231 214.715 -228.85 PRESSAVG: 7472000 40.5838 7.53835 8.18927 7.53839 -17.9524 30.047 8.1893 30.0469 -9.93881 GPRESSAVG: 7472000 40.1669 7.90056 7.8734 7.19425 -17.7009 29.9666 8.27184 30.035 -9.98967 TIMING: 7472000 CPU: 19652.9, 0.00260714/step Wall: 19652.9, 0.00260714/step, 1.83079 hours remaining, 211.652344 MB of memory in use. ENERGY: 7472000 649.3420 1884.4976 1829.7964 115.3385 -212607.0257 17867.8333 0.0000 0.0000 34651.5395 -155608.6783 299.9810 -190260.2178 -155511.8439 299.5948 -239.8031 -208.3293 563392.7283 4.2309 4.1588 LDB: ============= START OF LOAD BALANCING ============== 19657 LDB: ============== END OF LOAD BALANCING =============== 19657 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19657 LDB: ============= START OF LOAD BALANCING ============== 19657.3 LDB: Largest compute 5798 load 0.027728 is 23.0% of average load 0.120435 LDB: Average compute 0.001354 is 1.1% of average load 0.120435 LDB: TIME 19657.3 LOAD: AVG 0.120435 MAX 0.171336 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 19657.3 LOAD: AVG 0.120435 MAX 0.171336 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 19657.3 LOAD: AVG 0.120435 MAX 0.171336 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 19657.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19657.3 PRESSURE: 7473000 15.8535 -42.6998 76.898 -42.6993 -237.547 -70.6397 76.898 -70.6397 -292.442 GPRESSURE: 7473000 27.6441 -40.1231 11.9489 -43.1455 -232.395 -129.907 91.3813 -56.5255 -220.573 PRESSAVG: 7473000 -12.4032 1.60919 20.516 1.60922 6.77224 -6.59199 20.516 -6.59199 -11.9252 GPRESSAVG: 7473000 -12.297 1.5734 20.4795 1.77096 6.73078 -6.72495 20.5269 -6.48375 -12.1428 TIMING: 7473000 CPU: 19655.5, 0.00261994/step Wall: 19655.5, 0.00261994/step, 1.83906 hours remaining, 210.167969 MB of memory in use. ENERGY: 7473000 660.6993 1863.6163 1830.1122 116.4947 -212437.0136 17864.3747 0.0000 0.0000 34474.1400 -155627.5764 298.4453 -190101.7164 -155533.4201 299.5881 -171.3784 -141.7748 563995.3875 -5.8520 -5.9030 PRESSURE: 7474000 11.9809 -49.7947 -36.4655 -49.7943 177.902 -52.1289 -36.465 -52.1295 -193.68 GPRESSURE: 7474000 42.1998 -61.8057 13.0444 -85.9653 160.917 -106.623 -40.6623 -65.7796 -117.169 PRESSAVG: 7474000 14.3196 0.758768 4.68394 0.758797 -2.18497 -28.6034 4.68391 -28.6034 -6.05402 GPRESSAVG: 7474000 14.4351 0.677975 4.95265 1.01789 -2.42744 -28.0616 4.61949 -28.8309 -5.8103 TIMING: 7474000 CPU: 19658.1, 0.0026013/step Wall: 19658.1, 0.0026013/step, 1.82525 hours remaining, 210.167969 MB of memory in use. ENERGY: 7474000 648.4108 1863.6817 1829.5402 97.6332 -212828.4307 18191.7103 0.0000 0.0000 34722.6627 -155474.7917 300.5968 -190197.4544 -155373.1174 299.3102 -1.2657 28.6495 561717.0962 2.0269 2.0658 PRESSURE: 7475000 -38.7008 93.5836 2.75614 93.585 51.7931 -52.996 2.756 -52.9958 -172.811 GPRESSURE: 7475000 -61.8634 94.0634 5.85974 97.9216 110.797 -34.8835 -84.0249 9.76218 -113.986 PRESSAVG: 7475000 20.7225 -0.584007 -22.0715 -0.583941 -14.9493 4.60211 -22.0715 4.60202 -18.98 GPRESSAVG: 7475000 20.4495 -0.275274 -22.155 -1.05848 -14.8588 3.49701 -22.3826 5.01486 -18.7295 TIMING: 7475000 CPU: 19660.7, 0.00259844/step Wall: 19660.7, 0.00259844/step, 1.82252 hours remaining, 210.167969 MB of memory in use. ENERGY: 7475000 621.5189 1873.1839 1815.0736 98.6104 -212869.4393 18170.1675 0.0000 0.0000 34369.7665 -155921.1186 297.5417 -190290.8851 -155826.0665 299.1530 -53.2397 -21.6843 564063.3255 -4.4023 -4.3796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7475000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7475000 WRITING COORDINATES TO RESTART FILE AT STEP 7475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7476000 -72.5609 -7.63285 15.9268 -7.63377 -255.063 6.40263 15.9267 6.40165 -348.234 GPRESSURE: 7476000 -107.8 -106.966 53.9554 47.6985 -214.235 20.9116 29.7522 -56.6924 -257.098 PRESSAVG: 7476000 15.8087 34.2998 -1.46977 34.2998 -11.6225 -26.2209 -1.46978 -26.2209 18.2609 GPRESSAVG: 7476000 15.8733 34.134 -1.60882 34.3479 -11.411 -26.0709 -1.00357 -26.7815 17.8493 TIMING: 7476000 CPU: 19663.3, 0.00262517/step Wall: 19663.3, 0.00262517/step, 1.84053 hours remaining, 210.167969 MB of memory in use. ENERGY: 7476000 666.9002 1868.8345 1853.9234 108.5576 -212630.6254 17920.3389 0.0000 0.0000 34583.2542 -155628.8166 299.3899 -190212.0708 -155526.9938 299.1186 -225.2862 -193.0442 563458.9493 7.4824 7.4372 LDB: ============= START OF LOAD BALANCING ============== 19667.5 LDB: ============== END OF LOAD BALANCING =============== 19667.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19667.5 LDB: ============= START OF LOAD BALANCING ============== 19667.7 LDB: Largest compute 5798 load 0.026919 is 22.4% of average load 0.120421 LDB: Average compute 0.001355 is 1.1% of average load 0.120421 LDB: TIME 19667.7 LOAD: AVG 0.120421 MAX 0.172751 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.391 MB LDB: TIME 19667.7 LOAD: AVG 0.120421 MAX 0.172751 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.465 MB LDB: TIME 19667.7 LOAD: AVG 0.120421 MAX 0.172751 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19667.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19667.7 PRESSURE: 7477000 -80.7781 -96.0775 120.375 -96.0776 -85.1791 -41.9816 120.377 -41.9836 -72.263 GPRESSURE: 7477000 -3.08508 -127.408 198.855 -44.4787 -85.4935 32.1587 71.1463 -35.4661 -52.1752 PRESSAVG: 7477000 31.2976 -9.69579 -0.974067 -9.69579 26.2101 1.00861 -0.974068 1.00861 -52.3917 GPRESSAVG: 7477000 31.0904 -9.46143 -0.982776 -9.7586 26.1167 1.2544 -1.03812 1.09738 -52.1286 TIMING: 7477000 CPU: 19666, 0.00261986/step Wall: 19666, 0.00261986/step, 1.83609 hours remaining, 212.296875 MB of memory in use. ENERGY: 7477000 654.2620 1843.6513 1813.0113 105.1797 -212961.6344 18083.8467 0.0000 0.0000 34504.7063 -155956.9770 298.7099 -190461.6833 -155864.3939 299.0932 -79.4067 -46.9179 561669.9018 1.7053 1.6929 PRESSURE: 7478000 -95.7813 92.9031 52.9479 92.9034 -81.3525 22.825 52.9477 22.8232 -50.409 GPRESSURE: 7478000 -24.6426 81.0487 49.0244 77.7437 -100.892 90.9992 82.4636 59.5627 -5.45431 PRESSAVG: 7478000 -34.8395 -0.681737 -15.3708 -0.681711 35.4911 3.90735 -15.3708 3.90741 5.59389 GPRESSAVG: 7478000 -34.5752 -0.925062 -15.378 -0.491691 35.4423 3.95312 -14.8944 3.90958 5.50786 TIMING: 7478000 CPU: 19668.6, 0.0026067/step Wall: 19668.6, 0.0026067/step, 1.82614 hours remaining, 212.296875 MB of memory in use. ENERGY: 7478000 653.2465 1877.3242 1841.2723 113.9485 -212594.6573 17964.5922 0.0000 0.0000 34581.5096 -155562.7641 299.3748 -190144.2737 -155466.2407 299.3574 -75.8476 -43.6629 561828.5089 2.0818 2.1250 PRESSURE: 7479000 181.4 -4.63974 -62.8103 -4.64028 -20.2412 182.523 -62.8109 182.522 -16.8439 GPRESSURE: 7479000 172.414 3.16806 -71.6656 -37.9966 38.8027 238.155 -79.6047 138.086 31.036 PRESSAVG: 7479000 -8.89373 -7.06035 -9.64452 -7.06035 36.5533 -16.5437 -9.64452 -16.5437 -7.58119 GPRESSAVG: 7479000 -9.02035 -6.95917 -9.51576 -7.00535 36.5213 -16.5149 -10.2744 -16.3454 -7.42072 TIMING: 7479000 CPU: 19671.2, 0.00260191/step Wall: 19671.2, 0.00260191/step, 1.82206 hours remaining, 212.296875 MB of memory in use. ENERGY: 7479000 644.2835 1866.9376 1815.1002 109.6974 -212778.5876 18152.0546 0.0000 0.0000 34485.9459 -155704.5684 298.5475 -190190.5143 -155613.0904 299.7344 48.1050 80.7508 561185.8636 6.6928 6.6934 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7480000 WRITING COORDINATES TO RESTART FILE AT STEP 7480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7480000 1.63585 141.149 158.997 141.151 254.304 64.5687 158.998 64.569 -70.7332 GPRESSURE: 7480000 47.0171 186.111 198.961 110.399 284.614 94.4943 132.284 22.7797 -43.0094 PRESSAVG: 7480000 -8.53865 -11.9124 -10.4606 -11.9124 26.6579 0.215026 -10.4607 0.215024 -10.2474 GPRESSAVG: 7480000 -8.5435 -11.9022 -10.1304 -12.2334 26.5276 0.321067 -10.3856 0.449437 -10.341 TIMING: 7480000 CPU: 19673.8, 0.0026575/step Wall: 19673.8, 0.0026575/step, 1.86025 hours remaining, 212.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7480000 621.1810 1833.0276 1799.4081 112.2129 -213307.4545 18429.0379 0.0000 0.0000 34450.0042 -156062.5827 298.2363 -190512.5870 -155960.5823 298.4318 61.7356 96.2072 560550.2663 2.6240 2.5477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7480000 LDB: ============= START OF LOAD BALANCING ============== 19678 LDB: ============== END OF LOAD BALANCING =============== 19678 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19678 LDB: ============= START OF LOAD BALANCING ============== 19678.2 LDB: Largest compute 5798 load 0.026320 is 21.9% of average load 0.120364 LDB: Average compute 0.001358 is 1.1% of average load 0.120364 LDB: TIME 19678.2 LOAD: AVG 0.120364 MAX 0.172549 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.125 MB LDB: TIME 19678.2 LOAD: AVG 0.120364 MAX 0.172549 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: TIME 19678.2 LOAD: AVG 0.120364 MAX 0.172549 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19678.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19678.2 PRESSURE: 7481000 60.0091 -32.1962 237.958 -32.1961 -263.356 65.3822 237.958 65.3829 -61.365 GPRESSURE: 7481000 110.111 -89.4451 269.807 -34.7351 -192.218 24.7773 219.518 60.2826 -99.5093 PRESSAVG: 7481000 -30.2981 -20.155 16.0827 -20.155 20.3955 6.63176 16.0827 6.63173 13.1886 GPRESSAVG: 7481000 -30.1413 -20.4532 16.6169 -19.6879 20.6393 6.3005 15.7821 6.31892 12.6065 TIMING: 7481000 CPU: 19676.4, 0.00262057/step Wall: 19676.4, 0.00262057/step, 1.83367 hours remaining, 211.324219 MB of memory in use. ENERGY: 7481000 612.1173 1861.9492 1857.3645 115.6402 -212865.5406 17962.6830 0.0000 0.0000 34604.1363 -155851.6501 299.5707 -190455.7864 -155760.7579 299.0865 -88.2374 -60.5389 560896.2286 1.0953 1.0349 PRESSURE: 7482000 49.706 -218.058 -90.0654 -218.058 53.0735 -14.2754 -90.0654 -14.2753 -72.2997 GPRESSURE: 7482000 64.1388 -171.904 -125.347 -189.008 67.4139 34.7187 -157.448 -42.9332 -4.21196 PRESSAVG: 7482000 43.4334 -0.678917 19.4738 -0.678932 -0.542701 11.4296 19.4738 11.4297 -31.8312 GPRESSAVG: 7482000 43.4646 -0.70794 19.1583 -0.906679 -0.931642 11.3295 19.8733 11.3112 -31.5567 TIMING: 7482000 CPU: 19679, 0.00259995/step Wall: 19679, 0.00259995/step, 1.81852 hours remaining, 211.324219 MB of memory in use. ENERGY: 7482000 599.0008 1892.4513 1819.2282 105.5620 -213406.8677 18299.2286 0.0000 0.0000 34613.4752 -156077.9215 299.6515 -190691.3967 -155985.7056 298.3475 10.1599 42.4469 561617.8509 3.6865 3.6588 PRESSURE: 7483000 86.3328 152.701 19.3199 152.701 -251.901 9.58847 19.3198 9.58813 -50.3679 GPRESSURE: 7483000 117.629 114.697 -56.7635 128.251 -167.95 16.8986 -5.14803 -9.69533 -80.9221 PRESSAVG: 7483000 1.60681 -12.3524 -12.3134 -12.3524 -1.09612 -2.13871 -12.3134 -2.13866 13.6375 GPRESSAVG: 7483000 1.41185 -11.9493 -12.6287 -12.1427 -1.33291 -1.80856 -12.4685 -2.21589 13.889 TIMING: 7483000 CPU: 19681.6, 0.00259592/step Wall: 19681.6, 0.00259592/step, 1.81498 hours remaining, 211.582031 MB of memory in use. ENERGY: 7483000 622.7512 1853.7871 1840.7008 110.5229 -212657.2829 17849.8354 0.0000 0.0000 34631.4881 -155748.1973 299.8075 -190379.6855 -155658.8816 298.6518 -71.9788 -43.7475 560797.4154 4.7161 4.6560 PRESSURE: 7484000 143.842 -46.9646 -130.689 -46.964 -79.1895 -164.613 -130.689 -164.613 215.792 GPRESSURE: 7484000 167.487 19.902 -180.675 -4.95972 0.248382 -153.484 -112.928 -193.74 213.241 PRESSAVG: 7484000 -4.92057 15.8413 21.6883 15.8414 1.77365 3.38979 21.6883 3.38985 -17.8577 GPRESSAVG: 7484000 -4.84011 16.0287 21.5837 15.5251 2.1869 3.24376 21.7575 3.39113 -18.3863 TIMING: 7484000 CPU: 19684.2, 0.00259963/step Wall: 19684.2, 0.00259963/step, 1.81685 hours remaining, 211.582031 MB of memory in use. ENERGY: 7484000 591.9143 1849.3365 1861.3417 113.0299 -213039.0266 18252.5811 0.0000 0.0000 34554.3309 -155816.4922 299.1395 -190370.8230 -155717.5927 298.8539 93.4816 126.9923 563472.5955 -7.0015 -7.0132 LDB: ============= START OF LOAD BALANCING ============== 19688.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19688.4 LDB: =============== DONE WITH MIGRATION ================ 19688.4 LDB: ============= START OF LOAD BALANCING ============== 19688.6 LDB: Largest compute 5798 load 0.026964 is 22.4% of average load 0.120387 LDB: Average compute 0.001361 is 1.1% of average load 0.120387 LDB: TIME 19688.6 LOAD: AVG 0.120387 MAX 0.171372 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 19688.6 LOAD: AVG 0.120387 MAX 0.171372 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.355 MB LDB: TIME 19688.6 LOAD: AVG 0.120387 MAX 0.171372 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.355 MB LDB: ============== END OF LOAD BALANCING =============== 19688.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19688.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7485000 WRITING COORDINATES TO RESTART FILE AT STEP 7485000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7485000 -95.6718 -196.42 36.7717 -196.42 -39.078 -7.24629 36.7717 -7.24679 -100.71 GPRESSURE: 7485000 -96.9682 -176.438 -69.2851 -228.389 41.1313 67.4927 97.8815 -106.948 -75.6383 PRESSAVG: 7485000 -24.1901 7.62288 -16.0179 7.62289 26.2459 5.15548 -16.0179 5.15546 -20.6097 GPRESSAVG: 7485000 -24.2394 7.64069 -15.6814 7.47676 25.9916 5.87285 -16.1677 4.96937 -20.3446 TIMING: 7485000 CPU: 19686.9, 0.00263715/step Wall: 19686.9, 0.00263715/step, 1.84234 hours remaining, 212.230469 MB of memory in use. ENERGY: 7485000 618.9968 1891.3830 1846.2079 107.4143 -212972.7884 18119.9700 0.0000 0.0000 34717.3404 -155671.4760 300.5507 -190388.8163 -155581.1776 299.0807 -78.4866 -43.8251 562961.3449 -6.1846 -6.1975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7485000 WRITING VELOCITIES TO RESTART FILE AT STEP 7485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7486000 291.837 -24.4704 -48.0723 -24.4695 315.785 51.2721 -48.0722 51.2721 199.407 GPRESSURE: 7486000 342.206 -5.56434 -54.5663 -70.3018 323.207 -42.7172 -143.183 54.1705 245.5 PRESSAVG: 7486000 -2.32356 13.7777 14.1994 13.7777 8.79441 0.477085 14.1994 0.477043 -2.09475 GPRESSAVG: 7486000 -2.85523 13.4468 13.7838 14.2885 9.10459 -0.427438 14.4977 0.807774 -1.8781 TIMING: 7486000 CPU: 19689.5, 0.00260866/step Wall: 19689.5, 0.00260866/step, 1.82171 hours remaining, 212.230469 MB of memory in use. ENERGY: 7486000 659.4058 1870.8671 1885.1342 97.4416 -213588.3862 18771.7742 0.0000 0.0000 34685.6083 -155618.1550 300.2760 -190303.7633 -155529.0813 299.3504 269.0097 303.6375 561269.4543 1.4587 1.4571 PRESSURE: 7487000 117.151 42.1628 80.8951 42.162 126.839 -131.944 80.8958 -131.945 224.579 GPRESSURE: 7487000 156.722 58.6382 24.1549 -1.02598 175.832 -229.408 98.6521 -115.695 245.235 PRESSAVG: 7487000 -18.4694 0.605852 -1.49456 0.605797 27.6847 -11.0381 -1.49455 -11.0381 -19.7731 GPRESSAVG: 7487000 -18.1736 1.35636 -1.18557 -0.0224655 27.6148 -10.6234 -1.70924 -10.9775 -19.8619 TIMING: 7487000 CPU: 19692.1, 0.00260097/step Wall: 19692.1, 0.00260097/step, 1.81562 hours remaining, 212.230469 MB of memory in use. ENERGY: 7487000 642.1518 1836.9084 1829.3977 102.3468 -212889.2189 18494.3199 0.0000 0.0000 34672.6446 -155311.4497 300.1637 -189984.0944 -155215.1548 300.0278 156.1894 192.5965 563308.4978 -3.5193 -3.4736 PRESSURE: 7488000 4.20544 89.4858 -59.8762 89.4864 -67.8128 25.2769 -59.8766 25.2756 -167.042 GPRESSURE: 7488000 58.8357 37.7176 14.436 65.8106 -54.8657 41.9549 -67.4948 -74.5994 -138.829 PRESSAVG: 7488000 -1.90025 -3.75899 4.97307 -3.75901 -3.00277 12.3546 4.9731 12.3545 15.0704 GPRESSAVG: 7488000 -1.51596 -4.40042 5.30572 -3.36085 -3.09729 12.0229 5.0315 12.1813 15.0305 TIMING: 7488000 CPU: 19694.7, 0.00260743/step Wall: 19694.7, 0.00260743/step, 1.8194 hours remaining, 212.230469 MB of memory in use. ENERGY: 7488000 660.5102 1814.3605 1825.8612 112.2583 -213034.0409 18107.0957 0.0000 0.0000 34462.5698 -156051.3853 298.3451 -190513.9551 -155951.4603 299.0694 -76.8832 -44.9529 560974.5784 3.3891 3.4724 LDB: ============= START OF LOAD BALANCING ============== 19698.8 LDB: ============== END OF LOAD BALANCING =============== 19698.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19698.8 LDB: ============= START OF LOAD BALANCING ============== 19699.1 LDB: Largest compute 5798 load 0.026775 is 22.2% of average load 0.120348 LDB: Average compute 0.001356 is 1.1% of average load 0.120348 LDB: TIME 19699.1 LOAD: AVG 0.120348 MAX 0.172856 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.031 MB LDB: TIME 19699.1 LOAD: AVG 0.120348 MAX 0.172856 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.234 MB LDB: TIME 19699.1 LOAD: AVG 0.120348 MAX 0.172856 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19699.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19699.1 PRESSURE: 7489000 -18.7914 53.9409 -92.882 53.942 -29.989 -24.4685 -92.8813 -24.4689 -47.6844 GPRESSURE: 7489000 48.4162 3.30302 -96.2332 30.7898 27.0068 6.24277 -36.8416 -18.9781 -66.2044 PRESSAVG: 7489000 -10.4921 4.18287 12.7691 4.18286 39.2412 -4.02632 12.7691 -4.02631 -31.5476 GPRESSAVG: 7489000 -10.7508 4.27298 12.513 4.48547 39.491 -3.85337 12.5653 -3.91765 -31.6966 TIMING: 7489000 CPU: 19697.3, 0.00261882/step Wall: 19697.3, 0.00261882/step, 1.82663 hours remaining, 210.105469 MB of memory in use. ENERGY: 7489000 636.2218 1841.2813 1821.8378 101.5768 -213406.7691 18278.9706 0.0000 0.0000 34567.6387 -156159.2421 299.2547 -190726.8808 -156069.8405 298.3349 -32.1549 3.0728 562227.6141 -0.9328 -0.9854 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7490000 WRITING COORDINATES TO RESTART FILE AT STEP 7490000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7490000 255.873 -24.2048 212.275 -24.206 50.561 42.2082 212.275 42.2083 150.183 GPRESSURE: 7490000 302.796 -56.2015 238.943 53.0416 88.4255 93.322 138.793 173.768 170.621 PRESSAVG: 7490000 -3.20787 14.5981 3.13459 14.5982 25.9124 -5.89156 3.1346 -5.89159 -15.907 GPRESSAVG: 7490000 -3.46141 14.9254 3.12069 14.588 25.7369 -6.10905 3.51428 -5.78988 -15.4105 TIMING: 7490000 CPU: 19701.3, 0.00397447/step Wall: 19701.3, 0.00397447/step, 2.77109 hours remaining, 210.105469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7490000 617.4586 1844.7139 1844.5425 111.6610 -213584.5185 18636.5024 0.0000 0.0000 34658.3714 -155871.2688 300.0402 -190529.6401 -155782.0329 298.6531 152.2056 187.2807 562141.3200 2.2658 2.2883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7490000 WRITING VELOCITIES TO RESTART FILE AT STEP 7490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7491000 289.439 -37.4325 31.5975 -37.4324 -52.42 -27.8678 31.5969 -27.868 -130.955 GPRESSURE: 7491000 287.474 -49.5983 115.122 -52.2751 11.3833 -62.8397 -13.7103 -16.1994 -83.3267 PRESSAVG: 7491000 2.79532 -4.49165 -0.71391 -4.4916 5.58973 12.7434 -0.713884 12.7433 -11.0276 GPRESSAVG: 7491000 2.81454 -4.84585 -0.792762 -4.53795 5.70193 12.9701 -0.698612 12.3653 -11.5177 TIMING: 7491000 CPU: 19703.9, 0.00262005/step Wall: 19703.9, 0.00262005/step, 1.82603 hours remaining, 210.105469 MB of memory in use. ENERGY: 7491000 659.2100 1876.6337 1837.8137 92.3834 -213138.1292 18379.9226 0.0000 0.0000 34463.7790 -155828.3867 298.3556 -190292.1657 -155737.5469 298.8218 35.3547 71.8436 563720.8229 -0.8809 -1.0004 PRESSURE: 7492000 135.843 -98.1309 99.629 -98.1315 123.119 -71.5528 99.6284 -71.5529 132.322 GPRESSURE: 7492000 177.208 -128.896 54.6645 -39.1962 218.951 -99.7781 37.5806 -60.6838 103.907 PRESSAVG: 7492000 14.5337 20.5307 6.13922 20.5307 -9.44673 -17.8723 6.13924 -17.8724 -9.58277 GPRESSAVG: 7492000 14.5994 20.7903 6.08435 20.1085 -9.62622 -18.1017 6.60305 -17.8389 -9.72878 TIMING: 7492000 CPU: 19706.5, 0.00260501/step Wall: 19706.5, 0.00260501/step, 1.81482 hours remaining, 210.105469 MB of memory in use. ENERGY: 7492000 655.7210 1862.6725 1823.1419 104.8454 -213230.8781 18406.8253 0.0000 0.0000 34630.5108 -155747.1612 299.7990 -190377.6720 -155659.8436 298.8257 130.4279 166.6888 562648.2664 -1.4986 -1.5852 LDB: ============= START OF LOAD BALANCING ============== 19710.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19710.7 LDB: =============== DONE WITH MIGRATION ================ 19710.7 LDB: ============= START OF LOAD BALANCING ============== 19710.9 LDB: Largest compute 5798 load 0.027731 is 23.0% of average load 0.120395 LDB: Average compute 0.001360 is 1.1% of average load 0.120395 LDB: TIME 19710.9 LOAD: AVG 0.120395 MAX 0.1708 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.902 MB LDB: TIME 19710.9 LOAD: AVG 0.120395 MAX 0.1708 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.902 MB LDB: TIME 19710.9 LOAD: AVG 0.120395 MAX 0.1708 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.902 MB LDB: ============== END OF LOAD BALANCING =============== 19710.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19710.9 PRESSURE: 7493000 74.7191 -29.4582 -96.5181 -29.4582 -159.458 41.9244 -96.5172 41.9238 -24.4716 GPRESSURE: 7493000 114.776 -45.4613 -56.0666 -37.8438 -109.473 91.4367 -110.092 -14.8997 -27.8048 PRESSAVG: 7493000 -2.03459 -16.4378 4.153 -16.4379 12.1603 -5.53867 4.15302 -5.53867 2.29264 GPRESSAVG: 7493000 -2.15643 -16.2783 4.35618 -16.1477 12.4087 -5.25659 3.80994 -5.61992 2.26455 TIMING: 7493000 CPU: 19709.1, 0.00261787/step Wall: 19709.1, 0.00261787/step, 1.82306 hours remaining, 211.015625 MB of memory in use. ENERGY: 7493000 639.3376 1927.9146 1855.0721 110.7555 -212974.6788 18091.2475 0.0000 0.0000 34757.8615 -155592.4899 300.9015 -190350.3514 -155500.3812 299.1482 -36.4033 -7.5007 562834.1023 4.1394 4.1723 PRESSURE: 7494000 35.6493 -11.6985 185.336 -11.6992 -99.7127 28.6949 185.335 28.6954 205.166 GPRESSURE: 7494000 52.7058 42.0177 229.027 -52.0074 -48.0879 43.1359 199.916 46.668 229.275 PRESSAVG: 7494000 2.42897 20.7275 -8.80348 20.7275 4.34835 -2.43352 -8.80347 -2.43352 -1.85981 GPRESSAVG: 7494000 2.57728 20.4649 -8.5452 20.7412 4.30283 -2.22188 -9.06207 -2.32502 -1.84988 TIMING: 7494000 CPU: 19711.7, 0.00260422/step Wall: 19711.7, 0.00260422/step, 1.81283 hours remaining, 211.015625 MB of memory in use. ENERGY: 7494000 645.1479 1822.5068 1816.3542 103.3718 -213184.5762 18385.2719 0.0000 0.0000 34547.8223 -155864.1014 299.0832 -190411.9237 -155772.7359 298.9735 47.0341 77.9643 562120.9112 1.6392 1.6767 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7495000 WRITING COORDINATES TO RESTART FILE AT STEP 7495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7495000 -175.974 -38.5998 115.437 -38.5994 -221.725 89.991 115.438 89.9909 -180.082 GPRESSURE: 7495000 -84.5421 -73.346 137.875 -25.6265 -181.093 118.731 106.16 84.0933 -210.784 PRESSAVG: 7495000 6.59024 -1.52988 -13.3747 -1.52984 -12.9202 14.683 -13.3747 14.683 4.83741 GPRESSAVG: 7495000 6.7509 -1.62827 -14.1554 -1.80683 -13.1541 14.5364 -12.8374 14.1642 4.68501 TIMING: 7495000 CPU: 19714.7, 0.00294947/step Wall: 19714.7, 0.00294947/step, 2.05234 hours remaining, 211.015625 MB of memory in use. ENERGY: 7495000 644.0092 1854.2042 1840.0053 108.7470 -212525.3642 17823.1679 0.0000 0.0000 34615.0717 -155640.1588 299.6653 -190255.2305 -155545.3555 298.6130 -192.5939 -158.8065 561953.6223 -0.4975 -0.5727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7495000 PRESSURE: 7496000 203.65 -8.18752 -125.102 -8.18665 345.223 -142.733 -125.101 -142.735 438.36 GPRESSURE: 7496000 277.851 -37.4671 -57.1392 -70.9925 383.179 -13.8348 -77.3438 -206.596 416.357 PRESSAVG: 7496000 11.7928 -0.220915 -1.3728 -0.220917 -20.7827 -13.909 -1.37276 -13.909 -1.52079 GPRESSAVG: 7496000 11.8807 0.0603117 -0.820724 0.253076 -20.6321 -13.6046 -2.09184 -13.7796 -1.4097 TIMING: 7496000 CPU: 19717.3, 0.00260129/step Wall: 19717.3, 0.00260129/step, 1.80934 hours remaining, 211.015625 MB of memory in use. ENERGY: 7496000 665.4525 1922.5979 1829.0440 106.7459 -213828.9970 18883.5450 0.0000 0.0000 34655.0335 -155766.5782 300.0113 -190421.6118 -155686.0865 299.3817 329.0776 359.1290 562212.5567 -3.5036 -3.3870 LDB: ============= START OF LOAD BALANCING ============== 19721.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19721.4 LDB: =============== DONE WITH MIGRATION ================ 19721.4 LDB: ============= START OF LOAD BALANCING ============== 19721.7 LDB: Largest compute 5798 load 0.026873 is 22.3% of average load 0.120291 LDB: Average compute 0.001364 is 1.1% of average load 0.120291 LDB: TIME 19721.7 LOAD: AVG 0.120291 MAX 0.172113 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 19721.7 LOAD: AVG 0.120291 MAX 0.172113 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.984 MB LDB: TIME 19721.7 LOAD: AVG 0.120291 MAX 0.172113 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.984 MB LDB: ============== END OF LOAD BALANCING =============== 19721.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19721.7 PRESSURE: 7497000 88.5946 -75.2607 24.5545 -75.2613 -65.3091 -104.234 24.5554 -104.233 373.196 GPRESSURE: 7497000 115.02 -40.4572 -42.6454 -146.522 -4.68041 -82.6135 97.6409 -27.8496 378.584 PRESSAVG: 7497000 -22.511 -4.88455 -28.5755 -4.8846 22.6138 -26.2108 -28.5756 -26.2107 -1.38864 GPRESSAVG: 7497000 -22.4051 -5.06188 -29.3884 -5.20078 22.4538 -26.4199 -27.8683 -25.9007 -1.44293 TIMING: 7497000 CPU: 19719.9, 0.00261716/step Wall: 19719.9, 0.00261716/step, 1.81965 hours remaining, 212.039062 MB of memory in use. ENERGY: 7497000 634.3918 1900.2413 1838.8323 117.3114 -213276.0513 18390.9889 0.0000 0.0000 34688.1252 -155706.1603 300.2978 -190394.2856 -155605.7345 299.3890 132.1604 162.9746 562836.0005 -0.4286 -0.4647 PRESSURE: 7498000 -341.399 -30.0722 60.0945 -30.0724 -363.19 21.8247 60.0949 21.8249 -53.3181 GPRESSURE: 7498000 -321.217 -30.1442 75.504 -21.9773 -322.253 -26.8708 73.8892 96.7633 -9.57395 PRESSAVG: 7498000 7.53621 17.3768 -4.8869 17.3768 -7.78536 23.7576 -4.88692 23.7576 18.6635 GPRESSAVG: 7498000 7.42929 17.4748 -4.25128 17.1441 -7.69403 23.7825 -5.41877 23.4999 18.8768 TIMING: 7498000 CPU: 19722.5, 0.00260487/step Wall: 19722.5, 0.00260487/step, 1.81038 hours remaining, 212.242188 MB of memory in use. ENERGY: 7498000 628.9912 1918.0911 1854.6984 111.8700 -212278.3961 17737.0601 0.0000 0.0000 34600.6519 -155427.0334 299.5405 -190027.6853 -155321.6033 299.6037 -252.6359 -217.6812 563010.2188 6.1381 6.2040 PRESSURE: 7499000 -221.745 70.8292 108.604 70.83 -223.446 191.406 108.605 191.407 -214.561 GPRESSURE: 7499000 -254.722 128.034 166.846 80.9925 -162.022 260.663 77.9879 111.023 -150.326 PRESSAVG: 7499000 -6.8874 -29.5649 5.78626 -29.5649 -0.58334 4.87502 5.78626 4.87502 9.29298 GPRESSAVG: 7499000 -6.76807 -29.8348 5.67584 -29.1825 -0.536741 5.00434 5.88203 4.79606 9.17552 TIMING: 7499000 CPU: 19725.1, 0.00259692/step Wall: 19725.1, 0.00259692/step, 1.80414 hours remaining, 212.242188 MB of memory in use. ENERGY: 7499000 660.9329 1884.4257 1820.3707 114.7436 -212354.9935 17932.2583 0.0000 0.0000 34496.6552 -155445.6072 298.6402 -189942.2623 -155352.2357 300.0793 -219.9172 -189.0233 565356.6761 0.6074 0.6236 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7500000 WRITING COORDINATES TO RESTART FILE AT STEP 7500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7500000 -135.37 11.5076 64.8743 11.5073 -302.241 8.98576 64.8743 8.98598 -239.814 GPRESSURE: 7500000 -102.146 13.558 43.3154 55.7519 -294.678 50.3428 13.5673 -27.7848 -184.618 PRESSAVG: 7500000 43.6444 6.83733 -11.1198 6.83732 -5.54768 -3.64222 -11.1198 -3.6422 -33.3643 GPRESSAVG: 7500000 43.5073 6.72801 -10.646 7.00751 -5.54922 -3.77734 -11.3 -3.25705 -33.4853 TIMING: 7500000 CPU: 19727.9, 0.00284277/step Wall: 19727.9, 0.00284277/step, 1.97415 hours remaining, 212.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7500000 611.7511 1857.3325 1853.3223 122.5959 -212815.2838 17905.9576 0.0000 0.0000 34656.1739 -155808.1505 300.0212 -190464.3244 -155714.9732 299.3118 -225.8084 -193.8138 563316.0564 1.5775 1.4909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500000 LDB: ============= START OF LOAD BALANCING ============== 19732.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19732.1 LDB: =============== DONE WITH MIGRATION ================ 19732.1 LDB: ============= START OF LOAD BALANCING ============== 19732.3 LDB: Largest compute 5797 load 0.026442 is 22.0% of average load 0.120402 LDB: Average compute 0.001366 is 1.1% of average load 0.120402 LDB: TIME 19732.4 LOAD: AVG 0.120402 MAX 0.169619 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 19732.4 LOAD: AVG 0.120402 MAX 0.169619 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: TIME 19732.4 LOAD: AVG 0.120402 MAX 0.169619 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19732.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19732.4 PRESSURE: 7501000 -173.046 -168.939 114.271 -168.939 -146.557 -136.857 114.271 -136.857 -221.826 GPRESSURE: 7501000 -128.087 -71.5799 163.346 -70.1852 -108.471 -89.4536 49.1825 -77.2291 -201.379 PRESSAVG: 7501000 11.9148 4.10583 0.341386 4.10583 -6.42947 -5.55417 0.341392 -5.55417 -6.64115 GPRESSAVG: 7501000 12.0133 4.08719 0.0577796 3.89932 -6.53489 -5.43425 0.236847 -5.53798 -6.66997 TIMING: 7501000 CPU: 19730.6, 0.00261261/step Wall: 19730.6, 0.00261261/step, 1.81359 hours remaining, 210.812500 MB of memory in use. ENERGY: 7501000 638.9746 1960.3481 1814.9734 101.0527 -212921.7723 18016.3271 0.0000 0.0000 34583.0288 -155807.0676 299.3879 -190390.0963 -155705.8676 299.2557 -180.4761 -145.9789 564369.9829 -0.3853 -0.3972 PRESSURE: 7502000 -53.0783 -48.7247 -8.0136 -48.7249 -147.923 36.9894 -8.01234 36.9893 70.6678 GPRESSURE: 7502000 -5.58076 30.2014 34.4956 -50.2183 -86.056 -11.6844 -0.00516576 90.1523 55.0562 PRESSAVG: 7502000 -13.2127 13.3164 7.47233 13.3164 16.1093 -3.68697 7.47234 -3.68691 -8.19328 GPRESSAVG: 7502000 -13.1137 13.383 7.55016 13.1586 16.0377 -3.38379 7.47353 -3.90126 -8.37689 TIMING: 7502000 CPU: 19733.2, 0.00259806/step Wall: 19733.2, 0.00259806/step, 1.80277 hours remaining, 211.015625 MB of memory in use. ENERGY: 7502000 611.4913 1881.1458 1844.6383 106.3274 -212909.6316 18010.3207 0.0000 0.0000 34666.9693 -155788.7387 300.1146 -190455.7080 -155690.8612 298.4827 -43.4447 -12.1935 560981.2605 -1.7656 -1.8176 PRESSURE: 7503000 249.161 -182.149 29.196 -182.149 228.08 83.8982 29.1952 83.898 12.3239 GPRESSURE: 7503000 302.479 -250.74 36.7703 -171.869 238.119 92.1777 13.2808 73.0218 48.5594 PRESSAVG: 7503000 16.2792 23.1287 -0.938352 23.1287 22.2787 10.016 -0.938319 10.0161 -36.7777 GPRESSAVG: 7503000 16.2662 22.8081 -0.997143 23.4125 22.3589 9.76068 -1.20537 10.2918 -36.659 TIMING: 7503000 CPU: 19735.8, 0.00259848/step Wall: 19735.8, 0.00259848/step, 1.80233 hours remaining, 211.015625 MB of memory in use. ENERGY: 7503000 629.4419 1867.9682 1841.8199 100.7476 -213279.9019 18377.1492 0.0000 0.0000 34443.1842 -156019.5908 298.1773 -190462.7751 -155919.1568 298.1926 163.1882 196.3858 561083.1844 0.5934 0.6554 PRESSURE: 7504000 153.846 -186.56 -144.183 -186.56 2.9464 -101.286 -144.183 -101.284 10.228 GPRESSURE: 7504000 154.075 -204.061 -130.682 -178.213 44.2392 -146.9 -114.121 -70.388 63.9743 PRESSAVG: 7504000 33.9755 -19.6393 -24.4434 -19.6393 -2.80604 36.5824 -24.4434 36.5824 -8.56824 GPRESSAVG: 7504000 33.9661 -19.7593 -23.7776 -20.1115 -2.48897 36.2624 -24.2282 36.0595 -8.76034 TIMING: 7504000 CPU: 19738.4, 0.00259933/step Wall: 19738.4, 0.00259933/step, 1.8022 hours remaining, 211.015625 MB of memory in use. ENERGY: 7504000 644.6716 1891.2779 1803.0027 101.3450 -212820.5195 18200.8041 0.0000 0.0000 34463.1964 -155716.2217 298.3505 -190179.4181 -155627.8291 299.0187 55.6733 87.4293 562173.3812 7.5337 7.5723 LDB: ============= START OF LOAD BALANCING ============== 19742.5 LDB: ============== END OF LOAD BALANCING =============== 19742.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19742.5 LDB: ============= START OF LOAD BALANCING ============== 19742.8 LDB: Largest compute 5797 load 0.025727 is 21.4% of average load 0.120344 LDB: Average compute 0.001362 is 1.1% of average load 0.120344 LDB: TIME 19742.8 LOAD: AVG 0.120344 MAX 0.170806 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 19742.8 LOAD: AVG 0.120344 MAX 0.170806 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 19742.8 LOAD: AVG 0.120344 MAX 0.170806 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19742.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19742.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7505000 WRITING COORDINATES TO RESTART FILE AT STEP 7505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7505000 343.363 -5.90595 46.5822 -5.90563 434.587 -70.2559 46.5828 -70.259 156.77 GPRESSURE: 7505000 401.394 59.0213 36.1885 -99.0835 380.228 -77.581 91.5847 -60.8309 254.06 PRESSAVG: 7505000 24.3943 -22.3003 -12.9424 -22.3004 -23.7169 4.86818 -12.9424 4.86814 6.12087 GPRESSAVG: 7505000 24.5139 -22.3353 -13.2325 -22.2293 -23.8558 4.78462 -12.8471 5.81768 6.18845 TIMING: 7505000 CPU: 19741.2, 0.00285114/step Wall: 19741.2, 0.00285114/step, 1.976 hours remaining, 212.414062 MB of memory in use. ENERGY: 7505000 670.5436 1908.8862 1814.3704 90.9378 -213544.2851 18681.6011 0.0000 0.0000 34474.5102 -155903.4357 298.4485 -190377.9459 -155807.2445 298.7326 311.5733 345.2274 560650.4812 2.2661 2.2822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7505000 PRESSURE: 7506000 13.3138 -100.779 138.387 -100.779 -277.01 27.597 138.386 27.5987 -94.2626 GPRESSURE: 7506000 46.7706 -38.7058 119.499 -160.464 -261.993 52.1138 106.381 -23.655 -44.4941 PRESSAVG: 7506000 58.9044 7.81834 -24.237 7.81838 -40.7196 8.79251 -24.2369 8.79254 -1.94119 GPRESSAVG: 7506000 59.0581 8.20981 -24.6318 7.41584 -40.7193 8.96663 -24.3476 8.09448 -1.89842 TIMING: 7506000 CPU: 19743.8, 0.00260341/step Wall: 19743.8, 0.00260341/step, 1.80358 hours remaining, 212.414062 MB of memory in use. ENERGY: 7506000 599.5364 1881.8656 1844.5058 115.3713 -212792.7801 17978.9923 0.0000 0.0000 34575.1615 -155797.3472 299.3198 -190372.5087 -155691.0766 299.0382 -119.3196 -86.5721 562384.8183 5.4145 5.4801 PRESSURE: 7507000 6.75659 48.7771 -17.6199 48.7781 -210.567 29.676 -17.62 29.6749 -202.031 GPRESSURE: 7507000 31.1173 19.422 -29.7273 112.347 -141.476 2.73096 -24.769 6.93905 -190.772 PRESSAVG: 7507000 9.18598 -31.4025 -3.00391 -31.4025 15.9794 -2.14215 -3.00391 -2.14214 -5.86324 GPRESSAVG: 7507000 8.81973 -31.6009 -2.86616 -31.0486 16.1336 -2.14823 -3.14613 -1.95591 -5.90873 TIMING: 7507000 CPU: 19746.4, 0.00260368/step Wall: 19746.4, 0.00260368/step, 1.80305 hours remaining, 212.414062 MB of memory in use. ENERGY: 7507000 611.5947 1870.7178 1842.9374 108.0657 -212832.0927 17937.7873 0.0000 0.0000 34547.9919 -155912.9978 299.0846 -190460.9898 -155818.2082 298.4908 -135.2804 -100.3770 562490.6764 6.4340 6.3482 PRESSURE: 7508000 -384.141 -31.4658 128.805 -31.4648 34.4321 -165.803 128.806 -165.804 -35.1161 GPRESSURE: 7508000 -345.207 -70.2067 153.67 -30.4433 88.9782 -196.988 84.1652 -203.304 -36.7881 PRESSAVG: 7508000 14.079 -3.99657 -21.1864 -3.99654 -11.9078 0.807572 -21.1864 0.807563 5.36189 GPRESSAVG: 7508000 14.318 -4.126 -21.2585 -3.81391 -12.0185 0.88037 -20.8969 0.624799 5.23055 TIMING: 7508000 CPU: 19749, 0.0026017/step Wall: 19749, 0.0026017/step, 1.80096 hours remaining, 212.414062 MB of memory in use. ENERGY: 7508000 635.5484 1940.8534 1829.1438 112.2014 -212647.4305 17889.7833 0.0000 0.0000 34466.8219 -155773.0783 298.3819 -190239.9003 -155687.7551 299.2665 -128.2750 -97.6722 562436.6243 2.5110 2.5100 LDB: ============= START OF LOAD BALANCING ============== 19753.2 LDB: ============== END OF LOAD BALANCING =============== 19753.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19753.2 LDB: ============= START OF LOAD BALANCING ============== 19753.4 LDB: Largest compute 5797 load 0.026934 is 22.4% of average load 0.120459 LDB: Average compute 0.001366 is 1.1% of average load 0.120459 LDB: TIME 19753.4 LOAD: AVG 0.120459 MAX 0.169012 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 19753.4 LOAD: AVG 0.120459 MAX 0.169012 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.445 MB LDB: TIME 19753.4 LOAD: AVG 0.120459 MAX 0.169012 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.445 MB LDB: ============== END OF LOAD BALANCING =============== 19753.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19753.4 PRESSURE: 7509000 132.665 -89.0478 -55.7653 -89.0485 188.748 -112.322 -55.7653 -112.321 -223.302 GPRESSURE: 7509000 168.232 -51.7714 -16.1978 -74.0449 157.853 -118.226 -63.6934 -151.439 -131.055 PRESSAVG: 7509000 7.3481 -9.63248 -22.2712 -9.63247 5.33554 -15.1481 -22.2712 -15.1481 -16.357 GPRESSAVG: 7509000 7.07602 -9.84077 -22.1856 -9.67817 5.41314 -14.9333 -22.5407 -14.8504 -16.1096 TIMING: 7509000 CPU: 19751.6, 0.00261617/step Wall: 19751.6, 0.00261617/step, 1.81024 hours remaining, 213.062500 MB of memory in use. ENERGY: 7509000 611.0171 1927.6192 1792.9179 117.1635 -212916.4150 18301.5601 0.0000 0.0000 34204.9875 -155961.1497 296.1152 -190166.1373 -155865.6012 298.7227 32.7038 65.0103 563080.8748 -1.2245 -1.2068 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7510000 WRITING COORDINATES TO RESTART FILE AT STEP 7510000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7510000 350.699 172.518 -52.1654 172.518 37.2707 240.572 -52.1648 240.573 61.7789 GPRESSURE: 7510000 397.359 217.944 -81.6274 89.3807 89.5312 324.331 -73.7115 270.33 61.1043 PRESSAVG: 7510000 1.54766 -13.0629 -47.7329 -13.0629 -3.0893 -2.73671 -47.7329 -2.73669 3.08532 GPRESSAVG: 7510000 1.6896 -12.7085 -47.6002 -13.134 -3.04495 -3.002 -47.8525 -2.50462 3.04944 TIMING: 7510000 CPU: 19754.3, 0.00265349/step Wall: 19754.3, 0.00265349/step, 1.83533 hours remaining, 213.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7510000 613.3168 1921.2964 1862.9285 104.8611 -213207.9576 18517.8664 0.0000 0.0000 34409.6558 -155778.0326 297.8870 -190187.6884 -155678.2091 298.7077 149.9163 182.6650 562453.4968 0.5146 0.5647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7510000 WRITING VELOCITIES TO RESTART FILE AT STEP 7510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7511000 -47.1501 -47.1326 -3.45388 -47.1327 -107.397 64.3234 -3.45506 64.322 -230.072 GPRESSURE: 7511000 -89.8975 11.3477 45.2273 14.653 -32.7285 2.5547 -7.10546 50.2416 -174.25 PRESSAVG: 7511000 3.23689 49.5442 6.42425 49.5442 1.98743 0.60287 6.42423 0.602847 -7.70844 GPRESSAVG: 7511000 3.26309 49.9454 6.13268 49.577 2.03603 0.852988 6.6289 0.137804 -7.71496 TIMING: 7511000 CPU: 19756.9, 0.00261725/step Wall: 19756.9, 0.00261725/step, 1.80954 hours remaining, 213.062500 MB of memory in use. ENERGY: 7511000 622.8985 1840.5445 1848.7850 107.5032 -212447.8337 17954.1273 0.0000 0.0000 34605.0813 -155468.8938 299.5788 -190073.9751 -155377.6405 299.8163 -128.2062 -98.9586 563182.1733 -0.8280 -0.8053 PRESSURE: 7512000 395.058 -17.6372 61.9953 -17.6362 122.901 -30.1618 61.9957 -30.1612 -5.36208 GPRESSURE: 7512000 407.487 27.4257 60.7693 37.5125 174.898 -47.6012 72.5021 -4.32912 30.0317 PRESSAVG: 7512000 -4.20995 15.7887 -26.619 15.7887 -22.3315 -8.23728 -26.619 -8.23733 26.2692 GPRESSAVG: 7512000 -4.27449 15.2751 -26.4887 16.2496 -22.3338 -8.40935 -26.8064 -8.13154 26.2917 TIMING: 7512000 CPU: 19759.5, 0.00260802/step Wall: 19759.5, 0.00260802/step, 1.80243 hours remaining, 213.062500 MB of memory in use. ENERGY: 7512000 620.2763 1846.9528 1847.5936 108.7765 -213064.3598 18497.6150 0.0000 0.0000 34471.6652 -155671.4805 298.4239 -190143.1457 -155574.7374 299.3696 170.8659 204.1387 564313.4984 -0.0907 -0.1055 LDB: ============= START OF LOAD BALANCING ============== 19763.7 LDB: ============== END OF LOAD BALANCING =============== 19763.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19763.7 LDB: ============= START OF LOAD BALANCING ============== 19763.9 LDB: Largest compute 5797 load 0.026000 is 21.6% of average load 0.120363 LDB: Average compute 0.001366 is 1.1% of average load 0.120363 LDB: TIME 19763.9 LOAD: AVG 0.120363 MAX 0.173731 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.859 MB LDB: TIME 19763.9 LOAD: AVG 0.120363 MAX 0.173731 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.934 MB LDB: TIME 19763.9 LOAD: AVG 0.120363 MAX 0.173731 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19763.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19763.9 PRESSURE: 7513000 38.6897 -38.5038 46.6946 -38.5036 214.507 27.4867 46.695 27.4877 -56.0404 GPRESSURE: 7513000 83.9811 -26.3763 15.3606 -77.7757 235.916 86.9986 35.4127 -21.4866 -20.9486 PRESSAVG: 7513000 4.62541 -15.5573 -4.43579 -15.5573 23.2376 -6.07571 -4.43579 -6.07569 -18.7407 GPRESSAVG: 7513000 4.33145 -15.5938 -4.36382 -15.711 23.3411 -5.92733 -4.17735 -6.2576 -18.48 TIMING: 7513000 CPU: 19762.1, 0.0026222/step Wall: 19762.1, 0.0026222/step, 1.8115 hours remaining, 211.378906 MB of memory in use. ENERGY: 7513000 651.4607 1820.6580 1855.1892 101.4563 -212689.1710 18132.5481 0.0000 0.0000 34571.3935 -155556.4651 299.2872 -190127.8587 -155458.7304 299.6598 65.7188 99.6495 560429.2953 3.0408 3.0642 PRESSURE: 7514000 28.5889 -22.6661 -49.287 -22.6662 -110.601 -66.7862 -49.2867 -66.7852 -170.766 GPRESSURE: 7514000 65.2583 -33.3335 -24.5509 -25.9976 -69.6224 -75.0461 -197.118 -57.1422 -157.556 PRESSAVG: 7514000 -1.26079 12.2174 -12.7341 12.2174 20.5382 10.4962 -12.7341 10.4962 -13.6194 GPRESSAVG: 7514000 -1.21501 12.1638 -12.9525 12.0912 20.7573 10.5746 -12.7337 10.4817 -13.7955 TIMING: 7514000 CPU: 19764.7, 0.00260778/step Wall: 19764.7, 0.00260778/step, 1.80082 hours remaining, 211.378906 MB of memory in use. ENERGY: 7514000 655.5826 1914.8460 1827.3229 96.5427 -212514.5886 18064.4753 0.0000 0.0000 34720.7938 -155235.0253 300.5806 -189955.8191 -155143.2418 300.0731 -84.2594 -53.9733 563824.4451 1.8860 1.9156 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7515000 WRITING COORDINATES TO RESTART FILE AT STEP 7515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7515000 159.627 67.7235 182.025 67.723 64.1285 90.8268 182.025 90.8258 -37.7342 GPRESSURE: 7515000 171.867 -9.74594 240.155 102.485 134.313 143.931 221.249 33.6104 -26.8426 PRESSAVG: 7515000 13.1922 -3.70621 -3.9497 -3.70619 -5.88417 11.4329 -3.94971 11.4328 -3.52183 GPRESSAVG: 7515000 13.1902 -3.56642 -3.56664 -3.51999 -5.80403 11.1413 -4.00206 11.3547 -3.46037 TIMING: 7515000 CPU: 19767.4, 0.0026418/step Wall: 19767.4, 0.0026418/step, 1.82357 hours remaining, 211.503906 MB of memory in use. ENERGY: 7515000 633.0134 1877.6082 1877.6083 119.0918 -212823.9984 18186.6805 0.0000 0.0000 34532.3961 -155597.6001 298.9496 -190129.9962 -155500.6696 299.7380 62.0072 93.1125 562713.5056 1.2621 1.3086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7515000 PRESSURE: 7516000 138.208 28.547 95.052 28.5466 37.9864 -52.7484 95.0524 -52.7489 53.8843 GPRESSURE: 7516000 133.9 -20.9196 173.852 69.2022 151.185 -159.59 55.7088 22.5908 52.0647 PRESSAVG: 7516000 -7.14879 -1.47594 20.2334 -1.47596 19.4867 -0.433446 20.2334 -0.433428 -3.7549 GPRESSAVG: 7516000 -6.9605 -1.91382 20.2489 -1.26494 19.4943 -0.245259 19.8469 -0.110405 -3.79982 TIMING: 7516000 CPU: 19770, 0.00261281/step Wall: 19770, 0.00261281/step, 1.80284 hours remaining, 211.503906 MB of memory in use. ENERGY: 7516000 639.7864 1921.9271 1824.9027 102.7153 -213386.0403 18397.2237 0.0000 0.0000 34564.2176 -155935.2674 299.2251 -190499.4851 -155844.8909 298.9745 76.6931 112.3832 561755.7273 2.8610 2.9113 LDB: ============= START OF LOAD BALANCING ============== 19774.1 LDB: ============== END OF LOAD BALANCING =============== 19774.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19774.1 LDB: ============= START OF LOAD BALANCING ============== 19774.4 LDB: Largest compute 5797 load 0.025119 is 20.9% of average load 0.120371 LDB: Average compute 0.001364 is 1.1% of average load 0.120371 LDB: TIME 19774.4 LOAD: AVG 0.120371 MAX 0.172229 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.672 MB LDB: TIME 19774.4 LOAD: AVG 0.120371 MAX 0.172229 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 19774.4 LOAD: AVG 0.120371 MAX 0.172229 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: ============== END OF LOAD BALANCING =============== 19774.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19774.4 PRESSURE: 7517000 27.302 48.3518 -33.5778 48.3512 -82.5846 65.7817 -33.5773 65.7819 32.9685 GPRESSURE: 7517000 69.5859 16.334 -25.1735 33.1372 -73.0682 2.4868 44.6572 49.2691 82.6564 PRESSAVG: 7517000 -2.19875 30.5364 24.0388 30.5364 -8.66168 -18.8683 24.0388 -18.8683 17.8935 GPRESSAVG: 7517000 -1.88694 30.6274 23.7072 30.4591 -8.6985 -19.1818 24.4767 -18.8643 17.7669 TIMING: 7517000 CPU: 19772.6, 0.0026162/step Wall: 19772.6, 0.0026162/step, 1.80445 hours remaining, 211.839844 MB of memory in use. ENERGY: 7517000 633.5924 1922.9113 1819.2885 103.0137 -213190.3993 18323.2573 0.0000 0.0000 34701.1072 -155687.2290 300.4102 -190388.3362 -155594.0923 298.9532 -7.4380 26.3914 562466.0308 2.3444 2.3938 PRESSURE: 7518000 -22.1084 37.4049 128.58 37.4053 -140.078 111.761 128.581 111.762 29.9091 GPRESSURE: 7518000 45.696 -0.594573 106.218 -6.53047 -142.462 89.0019 158.571 144.781 68.1992 PRESSAVG: 7518000 16.5634 28.3284 20.0031 28.3284 -35.554 3.10119 20.0031 3.10119 6.10372 GPRESSAVG: 7518000 16.3946 28.6139 19.5902 28.42 -35.4015 3.72181 19.719 2.85389 6.12189 TIMING: 7518000 CPU: 19775.2, 0.00260264/step Wall: 19775.2, 0.00260264/step, 1.79437 hours remaining, 212.042969 MB of memory in use. ENERGY: 7518000 661.1115 1901.5915 1866.2803 110.9857 -212986.6834 18279.1352 0.0000 0.0000 34585.6891 -155581.8901 299.4110 -190167.5792 -155488.9637 299.2906 -44.0924 -9.5224 564454.3551 -4.2956 -4.2950 PRESSURE: 7519000 153.707 25.405 -89.0779 25.4045 -160.56 -26.3662 -89.0775 -26.3664 -213.547 GPRESSURE: 7519000 161.115 49.7044 -38.394 20.5959 -128.425 -112.557 -119.372 -89.4947 -145.21 PRESSAVG: 7519000 -7.66831 15.2396 -17.2814 15.2396 2.01612 -5.87778 -17.2813 -5.87779 12.3472 GPRESSAVG: 7519000 -7.79614 15.1813 -17.101 15.1737 1.99166 -6.11364 -17.1457 -5.83464 12.5705 TIMING: 7519000 CPU: 19777.8, 0.00259754/step Wall: 19777.8, 0.00259754/step, 1.79014 hours remaining, 212.042969 MB of memory in use. ENERGY: 7519000 628.3141 1893.1604 1842.6598 116.1043 -213123.4900 18280.2730 0.0000 0.0000 34620.4314 -155742.5471 299.7117 -190362.9785 -155653.1316 299.3944 -73.4670 -37.5069 563894.5406 2.2317 2.2554 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7520000 WRITING COORDINATES TO RESTART FILE AT STEP 7520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7520000 -217.105 48.0714 62.9079 48.0724 27.4712 104.178 62.9082 104.178 -214.898 GPRESSURE: 7520000 -199.433 60.6647 52.402 27.4985 39.5934 170.382 48.1191 -1.66075 -143.642 PRESSAVG: 7520000 20.6417 3.81765 -8.00147 3.81766 14.7261 -18.165 -8.00145 -18.165 -31.4022 GPRESSAVG: 7520000 20.77 3.58051 -7.82433 3.90385 14.4452 -18.3716 -7.93191 -18.0965 -31.1966 TIMING: 7520000 CPU: 19780.4, 0.00261636/step Wall: 19780.4, 0.00261636/step, 1.80238 hours remaining, 212.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7520000 648.9282 1877.1324 1817.2258 105.8823 -212437.0809 17833.7065 0.0000 0.0000 34656.4014 -155497.8044 300.0231 -190154.2057 -155412.6534 298.9920 -134.8440 -101.1604 562665.4371 1.3218 1.3395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7520000 LDB: ============= START OF LOAD BALANCING ============== 19784.6 LDB: ============== END OF LOAD BALANCING =============== 19784.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19784.6 LDB: ============= START OF LOAD BALANCING ============== 19784.8 LDB: Largest compute 5797 load 0.024549 is 20.4% of average load 0.120312 LDB: Average compute 0.001363 is 1.1% of average load 0.120312 LDB: TIME 19784.8 LOAD: AVG 0.120312 MAX 0.17446 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 19784.8 LOAD: AVG 0.120312 MAX 0.17446 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 19784.8 LOAD: AVG 0.120312 MAX 0.17446 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 19784.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19784.8 PRESSURE: 7521000 -252.511 71.4649 -78.1946 71.4662 -96.9685 -71.1502 -78.1958 -71.1517 -101.024 GPRESSURE: 7521000 -275.522 80.9093 8.57923 69.2625 -41.033 -32.9406 -81.0865 -101.898 -36.7312 PRESSAVG: 7521000 -18.8642 -4.08673 6.26982 -4.08676 12.0379 -3.58482 6.2698 -3.58478 10.6589 GPRESSAVG: 7521000 -18.7289 -3.59321 6.00288 -4.47517 11.8793 -3.69653 6.3655 -3.93737 10.8141 TIMING: 7521000 CPU: 19783.1, 0.00262777/step Wall: 19783.1, 0.00262777/step, 1.80951 hours remaining, 210.757812 MB of memory in use. ENERGY: 7521000 627.2739 1808.3750 1848.0667 111.7512 -212699.0481 18013.5470 0.0000 0.0000 34592.6170 -155697.4175 299.4709 -190290.0345 -155604.9678 299.4107 -150.1676 -117.7622 563572.6473 1.2776 1.3215 PRESSURE: 7522000 -47.9493 74.4086 -74.3354 74.4082 21.0093 -94.6669 -74.3354 -94.666 -200.101 GPRESSURE: 7522000 0.00370789 39.7464 -52.7153 102.085 73.4758 -92.9345 -27.519 -95.202 -186.44 PRESSAVG: 7522000 21.1827 9.39642 -1.16318 9.39644 -6.02077 24.6636 -1.16321 24.6636 -8.80354 GPRESSAVG: 7522000 21.3327 9.45019 -0.990925 9.73055 -5.8032 24.7948 -1.44543 24.8035 -9.1261 TIMING: 7522000 CPU: 19785.7, 0.00260504/step Wall: 19785.7, 0.00260504/step, 1.79313 hours remaining, 211.085938 MB of memory in use. ENERGY: 7522000 622.2623 1876.2185 1870.1085 100.4982 -212981.2002 18062.4691 0.0000 0.0000 34677.7599 -155771.8836 300.2080 -190449.6436 -155672.6022 298.9342 -75.6803 -37.6534 563244.3004 2.1195 2.1345 PRESSURE: 7523000 -84.6309 -101.111 -111.194 -101.112 73.8941 -26.5817 -111.195 -26.5788 126.736 GPRESSURE: 7523000 -51.7617 -12.6157 -159.556 -134.758 68.7878 -52.6838 -72.3542 -32.7973 208.308 PRESSAVG: 7523000 -31.2886 -10.8744 -30.7887 -10.8744 22.6461 -36.015 -30.7887 -36.015 1.75124 GPRESSAVG: 7523000 -31.403 -10.8931 -31.0807 -10.8213 22.4237 -35.9743 -30.9197 -35.4909 1.89817 TIMING: 7523000 CPU: 19788.3, 0.00260814/step Wall: 19788.3, 0.00260814/step, 1.79454 hours remaining, 211.085938 MB of memory in use. ENERGY: 7523000 634.7139 1911.1644 1870.9244 112.6417 -213548.4810 18583.9895 0.0000 0.0000 34718.3762 -155716.6710 300.5597 -190435.0472 -155623.2642 299.1633 38.6663 75.1112 563135.9271 -2.2971 -2.3604 PRESSURE: 7524000 -214.16 234.993 -56.7472 234.992 -536.365 235.499 -56.7466 235.497 -146.492 GPRESSURE: 7524000 -180.619 209.819 -43.3742 185.884 -480.604 239.174 -30.0336 209.842 -142.98 PRESSAVG: 7524000 17.3848 -17.5975 8.00484 -17.5975 21.9471 -1.3242 8.00486 -1.32418 -28.8668 GPRESSAVG: 7524000 17.1053 -17.568 7.83154 -17.6203 22.4427 -1.06864 8.43562 -1.29406 -29.0749 TIMING: 7524000 CPU: 19790.9, 0.00260344/step Wall: 19790.9, 0.00260344/step, 1.79059 hours remaining, 211.085938 MB of memory in use. ENERGY: 7524000 654.0398 1895.7801 1839.2872 114.2616 -212422.1628 17686.9132 0.0000 0.0000 34561.0477 -155670.8331 299.1976 -190231.8809 -155564.0516 299.2659 -299.0056 -268.0677 562955.7039 3.4884 3.4910 LDB: ============= START OF LOAD BALANCING ============== 19795 LDB: ============== END OF LOAD BALANCING =============== 19795 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19795 LDB: ============= START OF LOAD BALANCING ============== 19795.3 LDB: Largest compute 5797 load 0.023805 is 19.8% of average load 0.120384 LDB: Average compute 0.001359 is 1.1% of average load 0.120384 LDB: TIME 19795.3 LOAD: AVG 0.120384 MAX 0.172876 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.781 MB LDB: TIME 19795.3 LOAD: AVG 0.120384 MAX 0.172876 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 19795.3 LOAD: AVG 0.120384 MAX 0.172876 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: ============== END OF LOAD BALANCING =============== 19795.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19795.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7525000 WRITING COORDINATES TO RESTART FILE AT STEP 7525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7525000 -4.506 100.697 75.4601 100.696 70.657 157.616 75.4598 157.616 -15.1298 GPRESSURE: 7525000 27.6936 125.567 167.984 106.228 74.271 147.073 29.0864 165.007 44.5544 PRESSAVG: 7525000 28.3892 -9.97538 27.1767 -9.97535 2.5018 -5.27319 27.1767 -5.27319 -20.132 GPRESSAVG: 7525000 28.3643 -9.94745 27.477 -10.2473 2.42372 -5.18223 27.3749 -5.24909 -19.9886 TIMING: 7525000 CPU: 19793.6, 0.00268876/step Wall: 19793.6, 0.00268876/step, 1.84852 hours remaining, 212.039062 MB of memory in use. ENERGY: 7525000 625.9582 1842.8867 1856.2481 102.5858 -212948.9043 18158.9104 0.0000 0.0000 34376.9362 -155985.3788 297.6038 -190362.3151 -155892.2936 298.7093 17.0071 48.8396 560995.1123 3.5863 3.5998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7525000 PRESSURE: 7526000 106.872 49.1304 92.3933 49.1304 -229.055 66.4762 92.3935 66.4762 -21.9831 GPRESSURE: 7526000 112.115 -5.54306 -3.80605 38.3122 -157.059 108.209 72.6674 23.3864 -9.27951 PRESSAVG: 7526000 22.5508 -9.0131 23.3847 -9.01314 -20.9473 5.54486 23.3847 5.54485 12.0122 GPRESSAVG: 7526000 22.6337 -9.11183 23.5461 -8.75765 -21.171 5.34805 23.2068 5.2698 12.0194 TIMING: 7526000 CPU: 19796.2, 0.0026137/step Wall: 19796.2, 0.0026137/step, 1.79619 hours remaining, 212.039062 MB of memory in use. ENERGY: 7526000 619.1901 1863.1029 1858.3299 116.4870 -212798.3598 17923.5389 0.0000 0.0000 34559.5378 -155858.1732 299.1846 -190417.7110 -155760.7323 298.4682 -48.0554 -18.0746 561058.4824 4.5386 4.4940 PRESSURE: 7527000 -115.244 37.4422 -13.9144 37.4415 -202.052 -69.196 -13.916 -69.1982 -95.5253 GPRESSURE: 7527000 -53.8055 35.0346 -10.3978 -89.5243 -210.33 -84.8177 -30.1959 -77.6552 -33.9857 PRESSAVG: 7527000 6.47508 14.4204 19.3074 14.4204 -12.5043 -30.1289 19.3074 -30.129 11.6591 GPRESSAVG: 7527000 6.22058 14.1021 18.9756 14.6262 -12.1587 -29.9598 19.1397 -30.1505 11.4404 TIMING: 7527000 CPU: 19798.8, 0.00261058/step Wall: 19798.8, 0.00261058/step, 1.79332 hours remaining, 212.039062 MB of memory in use. ENERGY: 7527000 618.9383 1916.1928 1856.0632 106.4577 -212652.6993 17893.3819 0.0000 0.0000 34380.5258 -155881.1397 297.6349 -190261.6656 -155783.1096 298.4696 -137.6072 -99.3738 562028.6644 1.8766 1.8341 PRESSURE: 7528000 -150.026 1.76905 -23.0011 1.76787 -96.9842 -102.232 -23.0011 -102.231 -149.921 GPRESSURE: 7528000 -177.372 -10.7086 4.1687 -20.2904 -49.8118 -59.6119 -111.673 -61.2107 -84.274 PRESSAVG: 7528000 -2.08565 -11.6814 -13.654 -11.6814 7.0458 -38.3867 -13.654 -38.3867 4.2039 GPRESSAVG: 7528000 -1.94265 -11.0236 -13.8903 -11.8941 7.01533 -38.5201 -13.3297 -37.9828 3.99961 TIMING: 7528000 CPU: 19801.4, 0.00260868/step Wall: 19801.4, 0.00260868/step, 1.7913 hours remaining, 212.039062 MB of memory in use. ENERGY: 7528000 670.3521 1923.2352 1804.8386 107.0817 -213391.6028 18232.7999 0.0000 0.0000 34570.2077 -156083.0876 299.2769 -190653.2953 -155999.9283 298.0064 -132.3103 -103.8192 562016.9631 3.0547 3.0241 LDB: ============= START OF LOAD BALANCING ============== 19805.5 LDB: ============== END OF LOAD BALANCING =============== 19805.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19805.5 LDB: ============= START OF LOAD BALANCING ============== 19805.8 LDB: Largest compute 5797 load 0.025716 is 21.4% of average load 0.120303 LDB: Average compute 0.001367 is 1.1% of average load 0.120303 LDB: TIME 19805.8 LOAD: AVG 0.120303 MAX 0.170135 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 19805.8 LOAD: AVG 0.120303 MAX 0.170135 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: TIME 19805.8 LOAD: AVG 0.120303 MAX 0.170135 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19805.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19805.8 PRESSURE: 7529000 81.417 -15.0336 100.276 -15.0336 -75.4762 255.107 100.275 255.107 133.189 GPRESSURE: 7529000 66.5382 -61.4942 163.13 -33.7578 23.1821 240.013 127.959 204.293 154.559 PRESSAVG: 7529000 1.61031 -6.14454 -22.997 -6.14452 -24.0204 -8.40738 -22.997 -8.40731 29.2012 GPRESSAVG: 7529000 1.44725 -6.76703 -22.8827 -5.75842 -23.9364 -8.2827 -22.5545 -8.34514 29.436 TIMING: 7529000 CPU: 19804, 0.00262055/step Wall: 19804, 0.00262055/step, 1.79871 hours remaining, 211.066406 MB of memory in use. ENERGY: 7529000 628.5166 1860.6511 1815.5088 102.7308 -213255.6343 18436.3468 0.0000 0.0000 34388.0769 -156023.8032 297.7002 -190411.8802 -155919.7488 298.4939 46.3765 81.4264 562709.9818 2.2637 2.3156 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7530000 WRITING COORDINATES TO RESTART FILE AT STEP 7530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7530000 -41.7093 -18.7735 -193.971 -18.7742 -249.012 138.342 -193.97 138.342 -180.289 GPRESSURE: 7530000 -8.51056 -26.5723 -91.8733 42.6873 -226.007 88.1265 -252.965 199.622 -142.319 PRESSAVG: 7530000 -47.2393 27.663 -15.1248 27.663 34.7992 4.63832 -15.1248 4.63833 20.5726 GPRESSAVG: 7530000 -46.7189 27.9087 -14.7594 27.5358 34.4464 4.55785 -15.2783 4.19316 20.76 TIMING: 7530000 CPU: 19806.7, 0.0026497/step Wall: 19806.7, 0.0026497/step, 1.81799 hours remaining, 211.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7530000 619.6381 1858.2488 1847.4522 106.0104 -212964.7989 17829.2024 0.0000 0.0000 34574.8312 -156129.4157 299.3170 -190704.2469 -156036.4385 298.4187 -157.0032 -125.6122 560977.0937 2.7108 2.8291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7530000 PRESSURE: 7531000 -323.432 -160.654 104.78 -160.655 -41.1586 53.3949 104.78 53.3944 -64.603 GPRESSURE: 7531000 -244.614 -163.311 126.823 -166.208 -17.2679 59.8256 -16.6184 -2.9427 -79.0609 PRESSAVG: 7531000 -19.4601 -0.330137 13.5285 -0.330144 -3.42437 -11.5821 13.5285 -11.5821 11.113 GPRESSAVG: 7531000 -19.4486 0.0534554 13.4909 -0.784076 -3.26867 -11.3053 13.4423 -11.3791 11.0659 TIMING: 7531000 CPU: 19809.3, 0.00260975/step Wall: 19809.3, 0.00260975/step, 1.78986 hours remaining, 211.066406 MB of memory in use. ENERGY: 7531000 626.2583 1931.3907 1861.4593 109.6137 -212854.4760 18091.7124 0.0000 0.0000 34404.2115 -155829.8301 297.8399 -190234.0416 -155738.6490 298.6961 -143.0646 -113.6476 562261.1189 -3.9238 -3.8838 PRESSURE: 7532000 -232.805 110.608 -32.0971 110.608 115.329 30.6368 -32.0959 30.6371 -291.873 GPRESSURE: 7532000 -179.457 131.992 -62.1587 178.728 157.41 -31.0479 -36.4758 -28.1867 -279.82 PRESSAVG: 7532000 -29.0391 -28.6626 18.561 -28.6626 9.35291 15.2743 18.5609 15.2743 36.1967 GPRESSAVG: 7532000 -29.3167 -28.6165 18.4235 -28.2479 9.5512 15.128 18.5536 15.1698 36.1001 TIMING: 7532000 CPU: 19811.9, 0.00260955/step Wall: 19811.9, 0.00260955/step, 1.78899 hours remaining, 211.066406 MB of memory in use. ENERGY: 7532000 627.7604 1890.6086 1843.9355 90.9198 -212946.7777 18022.4766 0.0000 0.0000 34644.0347 -155827.0422 299.9161 -190471.0770 -155722.6698 299.0066 -136.4494 -100.6226 561872.9802 5.5035 5.4449 LDB: ============= START OF LOAD BALANCING ============== 19816 LDB: ============== END OF LOAD BALANCING =============== 19816 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19816 LDB: ============= START OF LOAD BALANCING ============== 19816.3 LDB: Largest compute 5797 load 0.025851 is 21.5% of average load 0.120442 LDB: Average compute 0.001360 is 1.1% of average load 0.120442 LDB: TIME 19816.3 LOAD: AVG 0.120442 MAX 0.171574 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 19816.3 LOAD: AVG 0.120442 MAX 0.171574 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.355 MB LDB: TIME 19816.3 LOAD: AVG 0.120442 MAX 0.171574 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.355 MB LDB: ============== END OF LOAD BALANCING =============== 19816.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19816.3 PRESSURE: 7533000 -27.0137 -30.4453 -33.8933 -30.4438 223.688 18.8842 -33.8933 18.8841 -14.7456 GPRESSURE: 7533000 15.4466 -0.0536997 -21.4334 -75.2129 255.449 -17.7365 -14.8517 5.26369 -5.19186 PRESSAVG: 7533000 -21.4178 16.4712 -1.48347 16.4712 -1.3517 10.344 -1.4835 10.344 34.1065 GPRESSAVG: 7533000 -21.3494 16.4483 -1.35112 16.4355 -1.57243 10.2597 -1.59197 10.748 34.1839 TIMING: 7533000 CPU: 19814.5, 0.00261794/step Wall: 19814.5, 0.00261794/step, 1.79402 hours remaining, 210.554688 MB of memory in use. ENERGY: 7533000 637.1597 1875.7412 1841.9186 99.6125 -212752.1018 18199.8551 0.0000 0.0000 34474.5715 -155623.2433 298.4490 -190097.8149 -155529.9072 299.2289 60.6428 88.5680 563243.7434 3.7790 3.7540 PRESSURE: 7534000 -6.23083 21.974 -51.6183 21.9741 80.5888 42.516 -51.6185 42.5174 -230.157 GPRESSURE: 7534000 -10.9512 0.404891 37.4127 49.6517 115.129 -1.07596 -89.8938 45.757 -160.811 PRESSAVG: 7534000 5.49541 8.08826 4.21988 8.08829 -6.28249 -1.03725 4.21982 -1.03727 -15.2131 GPRESSAVG: 7534000 5.43309 7.88804 3.9164 8.36017 -6.11228 -0.998613 4.26248 -1.45064 -15.398 TIMING: 7534000 CPU: 19817.1, 0.00261081/step Wall: 19817.1, 0.00261081/step, 1.78841 hours remaining, 210.757812 MB of memory in use. ENERGY: 7534000 641.3764 1873.3645 1822.6074 116.7223 -212957.4552 18080.3700 0.0000 0.0000 34688.3852 -155734.6294 300.3000 -190423.0146 -155634.5235 299.0607 -51.9329 -18.8779 562612.7441 -5.3334 -5.3591 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7535000 WRITING COORDINATES TO RESTART FILE AT STEP 7535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7535000 -277.943 -11.9669 -155.574 -11.9676 -164.787 102.94 -155.574 102.94 -302.8 GPRESSURE: 7535000 -263.723 -61.0274 -200.581 -14.0292 -74.7939 81.2323 -33.8823 146.476 -315.453 PRESSAVG: 7535000 30.0065 2.67647 -16.8349 2.67646 16.7709 7.86658 -16.8349 7.86657 -34.9268 GPRESSAVG: 7535000 29.603 2.50175 -16.6932 2.72706 16.965 8.09677 -16.8257 7.91029 -34.8754 TIMING: 7535000 CPU: 19819.7, 0.0026224/step Wall: 19819.7, 0.0026224/step, 1.79562 hours remaining, 210.757812 MB of memory in use. ENERGY: 7535000 654.0635 1872.5752 1832.7794 111.1455 -212574.2825 17910.8197 0.0000 0.0000 34769.9894 -155422.9097 301.0065 -190192.8991 -155337.8228 300.0509 -248.5099 -217.9901 563192.6256 3.9502 3.8975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7535000 PRESSURE: 7536000 22.7598 139.009 -91.5454 139.009 -186.851 11.0745 -91.5458 11.0756 -185.972 GPRESSURE: 7536000 12.9371 117.64 -55.4865 124.259 -130.093 54.0298 -130.035 -15.8198 -143.379 PRESSAVG: 7536000 -27.4054 36.4405 -8.84577 36.4405 15.7539 -17.8402 -8.84578 -17.8402 13.3655 GPRESSAVG: 7536000 -27.1603 36.4558 -8.87611 36.524 15.8668 -18.0587 -8.65972 -17.6384 13.0456 TIMING: 7536000 CPU: 19822.3, 0.00260566/step Wall: 19822.3, 0.00260566/step, 1.78343 hours remaining, 210.757812 MB of memory in use. ENERGY: 7536000 681.8168 1903.2422 1842.6100 109.5196 -213156.1268 18322.4844 0.0000 0.0000 34390.2624 -155906.1913 297.7191 -190296.4537 -155808.9419 299.5028 -116.6878 -86.8449 562409.1086 0.5713 0.5840 LDB: ============= START OF LOAD BALANCING ============== 19826.5 LDB: ============== END OF LOAD BALANCING =============== 19826.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19826.5 LDB: ============= START OF LOAD BALANCING ============== 19826.7 LDB: Largest compute 5796 load 0.024831 is 20.6% of average load 0.120328 LDB: Average compute 0.001360 is 1.1% of average load 0.120328 LDB: TIME 19826.7 LOAD: AVG 0.120328 MAX 0.173027 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 19826.7 LOAD: AVG 0.120328 MAX 0.173027 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: TIME 19826.7 LOAD: AVG 0.120328 MAX 0.173027 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: ============== END OF LOAD BALANCING =============== 19826.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19826.8 PRESSURE: 7537000 -0.692672 -206.993 28.6049 -206.993 -186.146 -36.7782 28.6047 -36.7771 16.1531 GPRESSURE: 7537000 46.1121 -224.883 10.8236 -227.692 -132.421 -110.66 11.274 38.4943 13.921 PRESSAVG: 7537000 13.0652 14.8275 -13.6954 14.8275 20.7392 -44.218 -13.6954 -44.218 -24.8623 GPRESSAVG: 7537000 12.7939 14.7661 -13.9192 14.9133 20.8782 -44.2406 -13.368 -44.1682 -24.7191 TIMING: 7537000 CPU: 19825, 0.00261685/step Wall: 19825, 0.00261685/step, 1.79036 hours remaining, 210.757812 MB of memory in use. ENERGY: 7537000 625.2287 1895.0486 1816.6517 121.4315 -212880.1285 18077.4417 0.0000 0.0000 34831.8130 -155512.5134 301.5417 -190344.3264 -155419.5744 298.9640 -56.8951 -24.1295 563140.0631 2.9807 2.9843 PRESSURE: 7538000 -170.298 63.4118 5.46597 63.4101 86.5304 -52.0335 5.46512 -52.0322 -214.24 GPRESSURE: 7538000 -185.982 80.0698 10.811 139.061 142.495 -23.2787 -26.9026 -88.1774 -156.34 PRESSAVG: 7538000 25.3833 24.5521 -6.39165 24.5521 7.79751 -11.1156 -6.39167 -11.1156 -29.9243 GPRESSAVG: 7538000 25.6404 24.5408 -6.18248 24.1418 7.48088 -10.8016 -6.57652 -11.1165 -29.9253 TIMING: 7538000 CPU: 19827.6, 0.00261106/step Wall: 19827.6, 0.00261106/step, 1.78567 hours remaining, 210.757812 MB of memory in use. ENERGY: 7538000 653.4331 1833.4523 1844.9711 111.4609 -212089.6499 17909.9667 0.0000 0.0000 34540.6335 -155195.7323 299.0209 -189736.3658 -155105.5445 300.0542 -99.3361 -66.6090 563043.1447 1.0855 1.0653 PRESSURE: 7539000 24.5386 68.8095 -84.1865 68.8101 39.5831 25.4479 -84.1866 25.4466 25.6431 GPRESSURE: 7539000 31.7671 121.906 -161.429 47.6621 65.3416 24.6625 -24.7674 -48.601 91.6557 PRESSAVG: 7539000 -2.27821 4.55697 7.84641 4.55697 12.6711 -12.1884 7.84638 -12.1884 -28.5582 GPRESSAVG: 7539000 -2.45725 4.48244 7.54198 4.59158 12.7896 -12.2304 8.08115 -12.5167 -28.7046 TIMING: 7539000 CPU: 19830.2, 0.00260853/step Wall: 19830.2, 0.00260853/step, 1.78322 hours remaining, 210.757812 MB of memory in use. ENERGY: 7539000 624.5828 1914.5742 1852.9251 113.3822 -212566.4747 18111.3316 0.0000 0.0000 34705.7898 -155243.8889 300.4507 -189949.6787 -155150.1488 299.9690 29.9216 62.9215 561880.4302 -6.0551 -6.1241 PRESSURE: 7540000 -198.14 85.2264 164.515 85.2266 229.454 -114.912 164.513 -114.911 -168.627 GPRESSURE: 7540000 -132.186 48.1288 67.4647 51.851 225.272 -45.0418 228.51 -93.77 -134.668 PRESSAVG: 7540000 28.5825 -0.170678 3.01091 -0.170641 48.2857 -19.1282 3.01088 -19.1281 -52.3375 GPRESSAVG: 7540000 28.8458 -0.226277 3.18836 0.195725 48.0578 -19.4821 3.15136 -18.5584 -52.3333 TIMING: 7540000 CPU: 19832.8, 0.00260914/step Wall: 19832.8, 0.00260914/step, 1.78291 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7540000 598.5731 1850.5855 1810.8080 112.7224 -212966.3947 18174.5614 0.0000 0.0000 34575.3026 -155843.8417 299.3211 -190419.1443 -155752.2879 299.4182 -45.7709 -13.8607 562828.3805 8.1769 8.1901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7540000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7540000 WRITING COORDINATES TO RESTART FILE AT STEP 7540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19837 LDB: ============== END OF LOAD BALANCING =============== 19837 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19837 LDB: ============= START OF LOAD BALANCING ============== 19837.2 LDB: Largest compute 5797 load 0.025120 is 20.9% of average load 0.120278 LDB: Average compute 0.001361 is 1.1% of average load 0.120278 LDB: TIME 19837.2 LOAD: AVG 0.120278 MAX 0.172816 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.812 MB LDB: TIME 19837.2 LOAD: AVG 0.120278 MAX 0.172816 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.812 MB LDB: TIME 19837.2 LOAD: AVG 0.120278 MAX 0.172816 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19837.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19837.2 PRESSURE: 7541000 -161.148 60.4582 15.8732 60.4594 -164.909 -75.0331 15.8729 -75.0323 64.6476 GPRESSURE: 7541000 -144.482 67.5585 64.7313 -39.1515 -91.7529 -110.238 -87.1927 -57.0509 69.8151 PRESSAVG: 7541000 19.656 -5.77878 -17.4484 -5.7788 8.79693 -21.0987 -17.4484 -21.0987 -37.1145 GPRESSAVG: 7541000 19.6233 -5.3549 -17.4666 -5.68891 9.07827 -20.8788 -17.9315 -21.1824 -37.2558 TIMING: 7541000 CPU: 19835.4, 0.00266485/step Wall: 19835.4, 0.00266485/step, 1.82024 hours remaining, 211.785156 MB of memory in use. ENERGY: 7541000 601.7635 1864.6748 1839.4014 115.9261 -212770.3128 18089.5517 0.0000 0.0000 34455.1642 -155803.8312 298.2810 -190258.9954 -155719.5987 298.6418 -87.1367 -55.4732 563157.3221 -2.8872 -2.8514 PRESSURE: 7542000 57.7956 -62.3016 -109.113 -62.3016 -149.61 -60.5327 -109.114 -60.5313 21.6279 GPRESSURE: 7542000 77.4928 -109.568 -137.105 54.0849 -132.19 -12.0857 -30.293 -103.586 89.6331 PRESSAVG: 7542000 9.06769 -8.57281 10.8718 -8.57283 30.0964 -8.40743 10.8718 -8.40744 -33.5954 GPRESSAVG: 7542000 9.29845 -8.92532 10.8205 -8.6039 30.061 -8.73453 10.9854 -8.72155 -33.7417 TIMING: 7542000 CPU: 19838.1, 0.00261057/step Wall: 19838.1, 0.00261057/step, 1.78244 hours remaining, 211.984375 MB of memory in use. ENERGY: 7542000 615.9371 1917.5235 1844.8218 110.4248 -212662.0532 18069.1169 0.0000 0.0000 34221.5519 -155882.6772 296.2586 -190104.2291 -155786.1977 298.6866 -23.3956 11.6454 564038.1113 1.8562 1.8726 PRESSURE: 7543000 15.715 -140.457 37.3317 -140.458 109.146 49.9519 37.3317 49.9516 174.816 GPRESSURE: 7543000 64.0397 -112.806 -9.00236 -219.363 137.618 -7.42052 65.5195 142.573 196.697 PRESSAVG: 7543000 28.3747 -20.9725 13.4098 -20.9725 -14.4755 -4.61228 13.4097 -4.61231 -12.1781 GPRESSAVG: 7543000 28.181 -20.631 13.4779 -21.4907 -14.8485 -4.5809 13.8063 -4.42766 -11.916 TIMING: 7543000 CPU: 19840.7, 0.00260304/step Wall: 19840.7, 0.00260304/step, 1.77657 hours remaining, 211.984375 MB of memory in use. ENERGY: 7543000 618.6243 1937.9564 1832.1011 106.3332 -213108.9303 18273.8273 0.0000 0.0000 34560.8000 -155779.2879 299.1955 -190340.0879 -155684.4175 298.4823 99.8923 132.7850 562899.1892 0.5737 0.4722 PRESSURE: 7544000 279.327 48.1016 68.3951 48.1016 138.616 -61.4209 68.3941 -61.4219 215.284 GPRESSURE: 7544000 300.601 62.9281 -12.8245 76.6228 213.7 -173.01 107.619 42.013 218.28 PRESSAVG: 7544000 -5.66446 -20.9937 -20.1611 -20.9937 -7.79652 5.4991 -20.1611 5.49914 26.3952 GPRESSAVG: 7544000 -5.57678 -21.1031 -19.8694 -20.4379 -7.88011 5.36791 -20.1488 5.61773 26.2721 TIMING: 7544000 CPU: 19843.3, 0.00259756/step Wall: 19843.3, 0.00259756/step, 1.77211 hours remaining, 211.984375 MB of memory in use. ENERGY: 7544000 654.3961 1900.2819 1801.6928 121.3092 -213286.0055 18416.8303 0.0000 0.0000 34711.3616 -155680.1337 300.4989 -190391.4953 -155585.3188 299.2697 211.0759 244.1935 560449.4087 4.3114 4.2717 LDB: ============= START OF LOAD BALANCING ============== 19847.4 LDB: ============== END OF LOAD BALANCING =============== 19847.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19847.4 LDB: ============= START OF LOAD BALANCING ============== 19847.7 LDB: Largest compute 5797 load 0.023825 is 19.8% of average load 0.120349 LDB: Average compute 0.001363 is 1.1% of average load 0.120349 LDB: TIME 19847.7 LOAD: AVG 0.120349 MAX 0.174289 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 19847.7 LOAD: AVG 0.120349 MAX 0.174289 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: TIME 19847.7 LOAD: AVG 0.120349 MAX 0.174289 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19847.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19847.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7545000 WRITING COORDINATES TO RESTART FILE AT STEP 7545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7545000 -439.08 35.4435 59.5483 35.4426 -291.639 141.977 59.5494 141.976 -235.977 GPRESSURE: 7545000 -417.66 100.918 26.4853 -4.21215 -227.288 113.728 68.0854 126.623 -230.481 PRESSAVG: 7545000 -4.90801 1.71524 -6.28637 1.71521 7.40978 -12.7344 -6.2864 -12.7344 -0.636997 GPRESSAVG: 7545000 -4.69038 1.15977 -6.54399 1.60487 7.46182 -12.436 -6.1335 -13.1107 -0.948913 TIMING: 7545000 CPU: 19847, 0.0037074/step Wall: 19847, 0.0037074/step, 2.52824 hours remaining, 211.972656 MB of memory in use. ENERGY: 7545000 659.8004 1855.2249 1835.7432 109.6453 -212331.7955 17719.8108 0.0000 0.0000 34424.6790 -155726.8919 298.0171 -190151.5709 -155633.1392 299.3112 -322.2320 -291.8095 562740.4890 0.6216 0.6075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7545000 PRESSURE: 7546000 -104.032 -76.2113 60.8764 -76.2104 128.702 6.84772 60.8752 6.84916 -9.86356 GPRESSURE: 7546000 11.2504 -79.0927 25.8235 -153.73 100.014 135.571 80.3793 46.1732 -0.183314 PRESSAVG: 7546000 9.32825 -10.7202 -8.35555 -10.7202 0.294149 24.3682 -8.35551 24.3682 -19.1026 GPRESSAVG: 7546000 9.04917 -10.5339 -7.94053 -10.636 0.304963 24.4633 -8.1857 24.7556 -18.7795 TIMING: 7546000 CPU: 19849.6, 0.00261113/step Wall: 19849.6, 0.00261113/step, 1.77992 hours remaining, 211.972656 MB of memory in use. ENERGY: 7546000 602.1435 1918.3058 1843.4414 104.5236 -212800.5007 18113.8215 0.0000 0.0000 34580.3293 -155637.9356 299.3646 -190218.2650 -155543.1992 299.0276 4.9356 37.0271 562157.8770 -3.1601 -3.1418 PRESSURE: 7547000 -228.732 215.765 -67.1807 215.765 -177.383 -23.2599 -67.1822 -23.2599 3.89534 GPRESSURE: 7547000 -200.476 246.47 -126.442 165.683 -190.558 53.1929 41.536 -102.695 93.1701 PRESSAVG: 7547000 -28.4542 -17.1227 5.51211 -17.1227 33.6399 -8.9903 5.5121 -8.99027 -25.4929 GPRESSAVG: 7547000 -28.7664 -16.8424 5.52963 -17.158 33.9215 -8.91308 5.70027 -9.44442 -25.4697 TIMING: 7547000 CPU: 19852.2, 0.00260457/step Wall: 19852.2, 0.00260457/step, 1.77473 hours remaining, 211.972656 MB of memory in use. ENERGY: 7547000 650.9527 1843.4029 1817.8712 108.2359 -212626.5244 18050.9456 0.0000 0.0000 34675.5578 -155479.5584 300.1890 -190155.1163 -155386.9372 299.7256 -134.0730 -99.2881 561309.2270 -6.7691 -6.7716 PRESSURE: 7548000 -3.85802 66.8775 171.287 66.879 -333.203 90.2685 171.288 90.2693 -285.456 GPRESSURE: 7548000 -3.24083 116.443 152.928 68.9619 -238.804 129.384 128.793 42.0964 -278.57 PRESSAVG: 7548000 19.8297 10.9145 28.9114 10.9145 -1.61729 4.92164 28.9114 4.9217 -8.42873 GPRESSAVG: 7548000 19.9283 10.9174 28.9851 11.3448 -1.94969 4.80346 28.2112 4.85917 -8.34251 TIMING: 7548000 CPU: 19854.8, 0.00259979/step Wall: 19854.8, 0.00259979/step, 1.77075 hours remaining, 211.972656 MB of memory in use. ENERGY: 7548000 640.0680 1934.8728 1823.5548 114.5879 -212405.8944 17707.7819 0.0000 0.0000 34862.8792 -155322.1498 301.8106 -190185.0291 -155223.4961 300.5253 -207.5058 -173.5382 561612.4374 3.2612 3.2120 LDB: ============= START OF LOAD BALANCING ============== 19858.9 LDB: ============== END OF LOAD BALANCING =============== 19858.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19858.9 LDB: ============= START OF LOAD BALANCING ============== 19859.2 LDB: Largest compute 5797 load 0.024885 is 20.7% of average load 0.120357 LDB: Average compute 0.001367 is 1.1% of average load 0.120357 LDB: TIME 19859.2 LOAD: AVG 0.120357 MAX 0.171362 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 19859.2 LOAD: AVG 0.120357 MAX 0.171362 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 19859.2 LOAD: AVG 0.120357 MAX 0.171362 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 19859.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19859.2 PRESSURE: 7549000 -189.821 9.64626 -158.624 9.64564 35.5017 -192.849 -158.623 -192.849 153.325 GPRESSURE: 7549000 -120.478 -21.0937 -200.839 -52.3084 63.276 -136.678 -126.314 -170.66 164.145 PRESSAVG: 7549000 48.2491 6.9075 15.7252 6.9075 -9.85231 -4.96392 15.7252 -4.96386 -34.6085 GPRESSAVG: 7549000 48.2372 7.13894 15.0206 6.63984 -9.83387 -4.97018 16.1455 -4.63616 -34.6062 TIMING: 7549000 CPU: 19857.4, 0.00262385/step Wall: 19857.4, 0.00262385/step, 1.78641 hours remaining, 212.226562 MB of memory in use. ENERGY: 7549000 639.8704 1850.4471 1842.6660 110.4746 -213015.2604 18249.1343 0.0000 0.0000 34409.3536 -155913.3144 297.8844 -190322.6680 -155819.1375 299.0860 -0.3317 35.6476 564640.9966 1.2628 1.2657 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7550000 WRITING COORDINATES TO RESTART FILE AT STEP 7550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7550000 -278.54 248.745 97.7733 248.745 -267.571 59.1802 97.7729 59.1801 -143.839 GPRESSURE: 7550000 -301.614 241.539 80.15 252.724 -168.674 60.917 90.6214 34.4011 -121.24 PRESSAVG: 7550000 23.999 -8.54131 22.6647 -8.54133 11.4601 -23.1596 22.6647 -23.1596 -7.72973 GPRESSAVG: 7550000 24.2106 -8.79037 23.3179 -8.83896 11.2861 -23.1746 22.5332 -23.4748 -7.98183 TIMING: 7550000 CPU: 19860, 0.00261891/step Wall: 19860, 0.00261891/step, 1.78231 hours remaining, 212.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7550000 644.6442 1840.1043 1852.5231 107.5976 -212617.4238 17937.2807 0.0000 0.0000 34615.5563 -155619.7176 299.6695 -190235.2739 -155524.5609 298.9665 -229.9835 -197.1759 563413.6930 9.2431 9.1716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7550000 PRESSURE: 7551000 91.0411 -107.015 78.3943 -107.016 -50.4053 61.3435 78.3945 61.3452 -5.21596 GPRESSURE: 7551000 114.211 -20.4434 150.952 -133.219 -11.3905 65.9687 15.5206 23.5636 32.0621 PRESSAVG: 7551000 22.227 6.46418 -10.6497 6.46413 -30.9255 -11.4195 -10.6497 -11.4195 17.6278 GPRESSAVG: 7551000 21.9304 6.37329 -10.7573 6.42851 -31.0271 -11.2847 -10.8177 -11.7394 17.807 TIMING: 7551000 CPU: 19862.6, 0.002601/step Wall: 19862.6, 0.002601/step, 1.7694 hours remaining, 212.351562 MB of memory in use. ENERGY: 7551000 632.1742 1861.2265 1857.0467 106.1605 -212944.6347 18139.4046 0.0000 0.0000 34729.3632 -155619.2589 300.6548 -190348.6221 -155524.1788 299.0791 11.8066 44.9609 562143.7599 2.9764 2.9034 PRESSURE: 7552000 -45.7863 -27.4454 28.2801 -27.4449 -209.959 -8.02525 28.2802 -8.02566 -46.2186 GPRESSURE: 7552000 17.1769 -25.231 48.0033 -10.6144 -189.072 -63.0341 72.9694 10.3853 -33.0454 PRESSAVG: 7552000 22.7421 -23.0921 -60.2121 -23.0921 9.49365 -21.2861 -60.2121 -21.2861 -24.5413 GPRESSAVG: 7552000 23.0959 -22.713 -60.2868 -23.3318 9.58392 -21.6358 -59.8948 -21.0007 -24.927 TIMING: 7552000 CPU: 19865.2, 0.00259816/step Wall: 19865.2, 0.00259816/step, 1.76675 hours remaining, 212.351562 MB of memory in use. ENERGY: 7552000 641.8428 1889.9244 1844.9251 106.4717 -212967.9196 18143.7009 0.0000 0.0000 34692.3782 -155648.6764 300.3346 -190341.0546 -155552.5970 299.0505 -100.6547 -68.3136 563756.7390 2.5648 2.5843 LDB: ============= START OF LOAD BALANCING ============== 19869.4 LDB: ============== END OF LOAD BALANCING =============== 19869.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19869.4 LDB: ============= START OF LOAD BALANCING ============== 19869.6 LDB: Largest compute 5797 load 0.026271 is 21.8% of average load 0.120408 LDB: Average compute 0.001365 is 1.1% of average load 0.120408 LDB: TIME 19869.6 LOAD: AVG 0.120408 MAX 0.169321 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 19869.6 LOAD: AVG 0.120408 MAX 0.169321 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 19869.6 LOAD: AVG 0.120408 MAX 0.169321 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: ============== END OF LOAD BALANCING =============== 19869.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19869.6 PRESSURE: 7553000 -102.999 -93.2172 -118.321 -93.2175 73.2056 149.816 -118.32 149.816 -246.921 GPRESSURE: 7553000 -40.0153 -131.885 -124.103 -25.8834 39.0977 134.273 -197.929 181.77 -161.145 PRESSAVG: 7553000 -0.0976839 5.70408 -37.1737 5.70404 -1.73477 25.782 -37.1737 25.7821 -4.45397 GPRESSAVG: 7553000 -0.626725 5.54568 -37.0323 6.12496 -1.72022 26.1503 -37.0092 25.2113 -3.87286 TIMING: 7553000 CPU: 19867.8, 0.00261464/step Wall: 19867.8, 0.00261464/step, 1.77723 hours remaining, 210.757812 MB of memory in use. ENERGY: 7553000 647.9654 1779.3583 1848.7444 110.5237 -213011.2371 18191.9824 0.0000 0.0000 34664.9017 -155767.7612 300.0967 -190432.6629 -155667.3893 299.1490 -92.2381 -54.0209 563034.2402 -2.0955 -2.0733 PRESSURE: 7554000 262.611 -25.4307 19.0296 -25.4303 88.8833 -17.8693 19.0304 -17.8713 127.896 GPRESSURE: 7554000 341.8 -36.3543 2.54387 -64.9722 17.1461 -22.3606 71.424 7.8859 225.607 PRESSAVG: 7554000 -2.85868 -20.3924 -2.72937 -20.3924 17.1281 15.2893 -2.72938 15.2893 -1.29377 GPRESSAVG: 7554000 -2.48738 -20.8343 -2.91731 -20.4951 17.3833 14.8127 -3.00882 15.7501 -1.8198 TIMING: 7554000 CPU: 19870.4, 0.00260562/step Wall: 19870.4, 0.00260562/step, 1.77037 hours remaining, 210.757812 MB of memory in use. ENERGY: 7554000 629.1391 1861.5023 1826.6500 103.1901 -213262.2027 18263.7302 0.0000 0.0000 34447.3015 -156130.6896 298.2129 -190577.9910 -156044.9245 298.5098 159.7966 194.8508 561006.0210 4.3252 4.3587 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7555000 WRITING COORDINATES TO RESTART FILE AT STEP 7555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7555000 -271.959 28.5488 -218.307 28.549 -204.659 -10.9599 -218.308 -10.9603 14.9896 GPRESSURE: 7555000 -206.014 -10.3446 -171.448 -12.0547 -149.588 -3.07236 -239.568 -12.9462 -0.0452675 PRESSAVG: 7555000 21.9614 -3.54658 37.5001 -3.54659 0.346509 -11.0417 37.5001 -11.0417 -23.9507 GPRESSAVG: 7555000 21.8196 -3.48792 37.5497 -3.69864 0.268155 -10.3944 37.6234 -11.2494 -23.8045 TIMING: 7555000 CPU: 19873.1, 0.0026419/step Wall: 19873.1, 0.0026419/step, 1.79429 hours remaining, 210.757812 MB of memory in use. ENERGY: 7555000 665.8054 1872.6127 1822.8809 106.8352 -212942.0244 18178.1641 0.0000 0.0000 34559.6312 -155736.0950 299.1854 -190295.7262 -155644.4575 298.9015 -153.8759 -118.5491 561302.9826 -0.5476 -0.5722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7555000 PRESSURE: 7556000 -302.767 204.743 -36.6991 204.744 -256.149 101.748 -36.6985 101.746 -340.633 GPRESSURE: 7556000 -263.31 200.088 -60.6721 173.586 -210.561 54.5496 -59.3171 127.793 -324.059 PRESSAVG: 7556000 -1.03961 0.0702796 9.73649 0.0702997 -7.8223 -20.4568 9.73647 -20.4567 -2.91793 GPRESSAVG: 7556000 -0.762516 0.507421 9.44287 -0.388915 -8.00017 -20.5403 9.52256 -20.5408 -3.02895 TIMING: 7556000 CPU: 19875.7, 0.00260362/step Wall: 19875.7, 0.00260362/step, 1.76757 hours remaining, 210.757812 MB of memory in use. ENERGY: 7556000 623.1555 1838.6454 1834.7710 105.1173 -212694.1189 17872.4118 0.0000 0.0000 34697.0913 -155722.9267 300.3754 -190420.0179 -155626.5303 299.5080 -299.8496 -265.9767 563441.2641 -3.9266 -3.9305 LDB: ============= START OF LOAD BALANCING ============== 19879.8 LDB: ============== END OF LOAD BALANCING =============== 19879.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19879.8 LDB: ============= START OF LOAD BALANCING ============== 19880.1 LDB: Largest compute 5797 load 0.026092 is 21.7% of average load 0.120397 LDB: Average compute 0.001372 is 1.1% of average load 0.120397 LDB: TIME 19880.1 LOAD: AVG 0.120397 MAX 0.173243 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 19880.1 LOAD: AVG 0.120397 MAX 0.173243 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.75 MB LDB: TIME 19880.1 LOAD: AVG 0.120397 MAX 0.173243 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.75 MB LDB: ============== END OF LOAD BALANCING =============== 19880.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19880.1 PRESSURE: 7557000 -220.004 191.298 -94.9823 191.297 91.1482 63.0742 -94.9817 63.073 100.328 GPRESSURE: 7557000 -233.247 230.056 -56.5194 167.046 132.994 152.568 -61.3445 -13.1758 159.066 PRESSAVG: 7557000 3.60198 -6.82706 -12.9894 -6.82708 -20.4027 -5.6153 -12.9894 -5.6153 6.82132 GPRESSAVG: 7557000 3.35255 -7.17185 -12.7265 -6.10171 -20.4287 -5.79619 -12.7382 -5.4414 6.95326 TIMING: 7557000 CPU: 19878.3, 0.00262033/step Wall: 19878.3, 0.00262033/step, 1.77819 hours remaining, 209.906250 MB of memory in use. ENERGY: 7557000 624.1275 1948.1058 1800.8022 101.9589 -212655.1062 18161.6206 0.0000 0.0000 34582.3937 -155436.0974 299.3824 -190018.4911 -155339.5482 299.2677 -9.5093 19.6043 563658.4399 -3.3265 -3.3743 PRESSURE: 7558000 -76.29 -92.896 232.914 -92.8959 -15.6024 117.414 232.914 117.413 -78.7112 GPRESSURE: 7558000 -30.8504 -122.162 181.824 -141.512 16.8836 120.799 292.576 130.573 -58.6999 PRESSAVG: 7558000 1.85209 -42.0841 -3.16496 -42.0841 10.8125 11.9903 -3.16496 11.9902 -5.38315 GPRESSAVG: 7558000 1.78946 -41.8649 -2.71136 -42.6597 10.4595 11.7044 -3.22103 12.2116 -5.08514 TIMING: 7558000 CPU: 19880.9, 0.00260597/step Wall: 19880.9, 0.00260597/step, 1.76772 hours remaining, 210.109375 MB of memory in use. ENERGY: 7558000 661.0754 1810.7529 1823.5312 108.3308 -212985.6432 18317.1028 0.0000 0.0000 34458.4258 -155806.4243 298.3092 -190264.8501 -155715.7606 299.4372 -56.8679 -24.2222 563444.0781 2.4271 2.3879 PRESSURE: 7559000 42.0329 0.160102 -28.0289 0.160826 75.421 0.987917 -28.0277 0.989282 140.066 GPRESSURE: 7559000 70.8144 40.9729 10.0074 -76.8771 86.3267 28.7633 -131.338 -60.9162 199.379 PRESSAVG: 7559000 33.1239 -2.48679 2.23179 -2.48684 -52.4106 -12.9135 2.23179 -12.9135 16.8878 GPRESSAVG: 7559000 33.2269 -2.51007 1.973 -2.61095 -52.1651 -13.1348 2.48211 -12.3255 16.559 TIMING: 7559000 CPU: 19883.5, 0.00260565/step Wall: 19883.5, 0.00260565/step, 1.76678 hours remaining, 210.109375 MB of memory in use. ENERGY: 7559000 639.3684 1834.6137 1843.1608 114.7602 -213088.6183 18413.5772 0.0000 0.0000 34560.8866 -155682.2514 299.1963 -190243.1380 -155583.8933 298.8913 85.8400 118.8400 561128.0506 -0.7997 -0.7930 PRESSURE: 7560000 -108.434 -145.195 5.30169 -145.195 -207.389 -210.803 5.30142 -210.804 -142.751 GPRESSURE: 7560000 -89.6393 -202.309 -20.556 -153.539 -148.965 -152.843 73.0017 -245.887 -123.154 PRESSAVG: 7560000 24.5469 10.3649 -7.31147 10.365 21.8919 6.2508 -7.31146 6.25081 -36.8736 GPRESSAVG: 7560000 24.4837 10.1522 -7.08125 10.4906 21.9201 6.50486 -7.36079 5.37343 -37.0065 TIMING: 7560000 CPU: 19886.1, 0.00260096/step Wall: 19886.1, 0.00260096/step, 1.76287 hours remaining, 210.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7560000 636.9591 1961.4265 1810.4118 110.2710 -212502.1112 17874.0053 0.0000 0.0000 34648.0955 -155460.9420 299.9512 -190109.0375 -155365.7674 299.4834 -152.8582 -120.5861 563889.6779 3.1884 3.1324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7560000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7560000 WRITING COORDINATES TO RESTART FILE AT STEP 7560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19890.3 LDB: ============== END OF LOAD BALANCING =============== 19890.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19890.3 LDB: ============= START OF LOAD BALANCING ============== 19890.6 LDB: Largest compute 5798 load 0.027472 is 22.8% of average load 0.120312 LDB: Average compute 0.001373 is 1.1% of average load 0.120312 LDB: TIME 19890.6 LOAD: AVG 0.120312 MAX 0.171201 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.633 MB LDB: TIME 19890.6 LOAD: AVG 0.120312 MAX 0.171201 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: TIME 19890.6 LOAD: AVG 0.120312 MAX 0.171201 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: ============== END OF LOAD BALANCING =============== 19890.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19890.6 PRESSURE: 7561000 -200.727 97.7724 32.7632 97.7713 -131.961 -103.037 32.763 -103.037 -17.71 GPRESSURE: 7561000 -151.421 186.97 103.227 111.071 -89.56 -50.6755 -13.7294 -148.888 -19.1066 PRESSAVG: 7561000 48.6131 14.4699 -30.1447 14.4699 13.4347 -9.1955 -30.1447 -9.19553 -51.4932 GPRESSAVG: 7561000 48.4504 14.1731 -29.8156 14.3937 13.2331 -9.16519 -30.5154 -9.3043 -51.3289 TIMING: 7561000 CPU: 19888.8, 0.00264723/step Wall: 19888.8, 0.00264723/step, 1.7935 hours remaining, 211.386719 MB of memory in use. ENERGY: 7561000 635.9991 1888.2230 1835.9223 120.5814 -212531.2831 17931.6776 0.0000 0.0000 34641.4933 -155477.3863 299.8941 -190118.8796 -155384.0995 299.6455 -116.7991 -86.6958 564344.5312 3.5182 3.4515 PRESSURE: 7562000 -89.3767 -110.659 94.2796 -110.66 -38.485 49.1396 94.2802 49.1399 73.2068 GPRESSURE: 7562000 -40.5114 -82.1726 126.424 -150.293 7.78959 95.9498 130.081 -2.06649 78.8891 PRESSAVG: 7562000 17.7262 28.8932 11.4268 28.8932 13.4144 -34.1795 11.4268 -34.1794 -15.057 GPRESSAVG: 7562000 17.7682 29.117 11.0635 29.2879 13.7686 -34.1067 11.841 -33.9895 -15.3709 TIMING: 7562000 CPU: 19891.4, 0.00260083/step Wall: 19891.4, 0.00260083/step, 1.76134 hours remaining, 211.589844 MB of memory in use. ENERGY: 7562000 610.6425 1876.0107 1841.2982 100.1509 -212856.9112 18109.0222 0.0000 0.0000 34634.5099 -155685.2768 299.8336 -190319.7867 -155593.2718 299.7957 -18.2183 15.3891 562358.4349 5.3612 5.3887 PRESSURE: 7563000 164.122 -115.782 1.17725 -115.782 37.8703 -14.5593 1.17573 -14.5588 -40.2349 GPRESSURE: 7563000 156.655 -196.4 73.505 -14.6688 69.9894 -21.5485 62.343 -16.4874 31.6295 PRESSAVG: 7563000 29.1151 -29.8878 -3.24049 -29.8878 -6.9153 -17.0072 -3.24048 -17.0071 -2.67727 GPRESSAVG: 7563000 28.8346 -29.7156 -3.29576 -29.8418 -6.84441 -17.4022 -3.25099 -16.9809 -2.16977 TIMING: 7563000 CPU: 19894, 0.00260791/step Wall: 19894, 0.00260791/step, 1.76541 hours remaining, 211.589844 MB of memory in use. ENERGY: 7563000 630.2298 1874.0929 1826.6083 108.7930 -212613.1462 18100.3632 0.0000 0.0000 34278.7096 -155794.3495 296.7534 -190073.0591 -155692.2897 299.6731 53.9193 86.0913 562522.1623 6.5075 6.6068 PRESSURE: 7564000 -300.497 53.5748 -138.381 53.5749 93.1086 17.0654 -138.381 17.0655 -204.359 GPRESSURE: 7564000 -217.969 20.2801 -162.106 105.669 90.687 -78.4222 -107.787 141.509 -171.436 PRESSAVG: 7564000 -22.7775 -9.28971 6.52778 -9.28969 19.2339 19.9503 6.52779 19.9502 -9.78815 GPRESSAVG: 7564000 -22.5785 -9.08555 6.50478 -9.22579 19.0866 20.3145 6.39213 20.2256 -10.0392 TIMING: 7564000 CPU: 19896.6, 0.00260104/step Wall: 19896.6, 0.00260104/step, 1.76004 hours remaining, 211.589844 MB of memory in use. ENERGY: 7564000 664.6180 1855.6803 1826.3772 97.7263 -212735.3369 18032.3721 0.0000 0.0000 34226.1372 -156032.4259 296.2983 -190258.5630 -155940.9215 299.1919 -137.2493 -99.5727 562306.4169 -4.4439 -4.5104 LDB: ============= START OF LOAD BALANCING ============== 19900.7 LDB: ============== END OF LOAD BALANCING =============== 19900.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19900.7 LDB: ============= START OF LOAD BALANCING ============== 19901 LDB: Largest compute 5797 load 0.026489 is 22.0% of average load 0.120352 LDB: Average compute 0.001362 is 1.1% of average load 0.120352 LDB: TIME 19901 LOAD: AVG 0.120352 MAX 0.170538 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 19901 LOAD: AVG 0.120352 MAX 0.170538 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 19901 LOAD: AVG 0.120352 MAX 0.170538 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19901 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19901 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7565000 WRITING COORDINATES TO RESTART FILE AT STEP 7565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7565000 88.3016 -41.8786 20.1552 -41.8785 -34.4604 -43.6498 20.1556 -43.6507 55.4934 GPRESSURE: 7565000 120.946 12.9225 43.9299 -45.7544 23.9367 -76.6847 18.8297 -59.694 69.0594 PRESSAVG: 7565000 -13.1404 -6.75771 18.754 -6.75773 -0.866014 -25.0757 18.754 -25.0757 5.17325 GPRESSAVG: 7565000 -13.2389 -6.96355 18.6651 -6.80575 -1.0496 -25.1491 18.826 -25.0703 5.29218 TIMING: 7565000 CPU: 19899.2, 0.00263429/step Wall: 19899.2, 0.00263429/step, 1.7818 hours remaining, 211.722656 MB of memory in use. ENERGY: 7565000 657.4022 1891.8404 1839.9400 111.8952 -213111.0904 18358.4131 0.0000 0.0000 34386.4657 -155865.1338 297.6863 -190251.5995 -155782.5343 298.5175 36.4449 71.3141 562086.7610 -2.9444 -2.9988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7565000 PRESSURE: 7566000 100.893 -8.07628 -30.1263 -8.07723 -145.737 -16.4211 -30.1265 -16.4218 154.598 GPRESSURE: 7566000 186.19 -50.7092 -44.9115 -36.6128 -123.681 8.12396 -12.4053 -50.8355 141.213 PRESSAVG: 7566000 27.2155 1.36246 15.583 1.36245 -13.8179 23.8107 15.583 23.8108 -12.8893 GPRESSAVG: 7566000 27.2891 1.55545 15.6066 1.33281 -13.8788 23.9514 15.3618 23.7985 -13.0221 TIMING: 7566000 CPU: 19901.8, 0.00260078/step Wall: 19901.8, 0.00260078/step, 1.75841 hours remaining, 211.722656 MB of memory in use. ENERGY: 7566000 629.2802 1943.4771 1836.8526 118.9678 -213315.9055 18383.4409 0.0000 0.0000 34526.5739 -155877.3130 298.8992 -190403.8869 -155788.4266 298.4847 36.5846 67.9075 561443.9628 0.1694 0.1294 PRESSURE: 7567000 108.011 -167.491 138.67 -167.492 7.18017 59.752 138.67 59.754 46.3875 GPRESSURE: 7567000 134.154 -116.419 72.4956 -118.93 13.2003 68.63 109.421 106.989 107.862 PRESSAVG: 7567000 11.7089 -15.1448 22.4824 -15.1448 -35.1058 17.3512 22.4824 17.3512 17.9946 GPRESSAVG: 7567000 11.7941 -14.7703 22.5732 -15.1988 -35.2635 17.3829 22.3114 17.1276 18.0066 TIMING: 7567000 CPU: 19904.4, 0.00259613/step Wall: 19904.4, 0.00259613/step, 1.75455 hours remaining, 211.722656 MB of memory in use. ENERGY: 7567000 644.2238 1895.3622 1847.3804 90.3801 -212913.1952 18225.8066 0.0000 0.0000 34684.7245 -155525.3177 300.2683 -190210.0422 -155435.8815 299.1288 53.8596 85.0719 562544.8419 -1.8008 -1.8209 PRESSURE: 7568000 19.9374 -7.48135 -145 -7.48019 26.9857 -5.07968 -145.001 -5.08151 -64.2614 GPRESSURE: 7568000 77.7453 -3.84383 -94.4822 103.691 56.9409 -27.8714 -205.961 26.7838 -61.4407 PRESSAVG: 7568000 -3.64531 13.7508 5.30675 13.7509 5.2733 -8.1556 5.30674 -8.15559 -7.44506 GPRESSAVG: 7568000 -3.77725 13.876 5.24944 13.9227 5.5209 -8.55838 5.57983 -8.16959 -7.37193 TIMING: 7568000 CPU: 19907, 0.0026055/step Wall: 19907, 0.0026055/step, 1.76016 hours remaining, 211.722656 MB of memory in use. ENERGY: 7568000 621.6305 1868.3216 1851.2966 112.6695 -212586.2848 18041.2331 0.0000 0.0000 34484.4466 -155606.6869 298.5345 -190091.1336 -155507.7943 299.8608 -5.7794 24.4151 561245.3192 -1.9390 -1.8761 LDB: ============= START OF LOAD BALANCING ============== 19911.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19911.2 LDB: =============== DONE WITH MIGRATION ================ 19911.2 LDB: ============= START OF LOAD BALANCING ============== 19911.4 LDB: Largest compute 5797 load 0.026076 is 21.7% of average load 0.120384 LDB: Average compute 0.001364 is 1.1% of average load 0.120384 LDB: TIME 19911.4 LOAD: AVG 0.120384 MAX 0.173243 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 19911.4 LOAD: AVG 0.120384 MAX 0.173243 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 19911.4 LOAD: AVG 0.120384 MAX 0.173243 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19911.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19911.4 PRESSURE: 7569000 -13.1639 91.7149 -45.0027 91.7146 5.84239 -3.54319 -45.0027 -3.54378 -57.2894 GPRESSURE: 7569000 60.9323 52.6623 -51.4868 115.38 14.5654 13.0188 16.6893 -7.37677 -48.5987 PRESSAVG: 7569000 -2.91631 -15.1697 31.202 -15.1698 2.83457 36.0425 31.202 36.0426 -1.68914 GPRESSAVG: 7569000 -2.88674 -15.8266 31.1903 -14.7455 2.82899 36.4384 30.6991 35.7375 -1.64436 TIMING: 7569000 CPU: 19909.6, 0.00261238/step Wall: 19909.6, 0.00261238/step, 1.76408 hours remaining, 211.527344 MB of memory in use. ENERGY: 7569000 643.4351 1898.6650 1815.6558 99.3751 -212872.6227 18135.7399 0.0000 0.0000 34675.9836 -155603.7682 300.1927 -190279.7518 -155500.8610 299.4945 -21.5370 8.9663 562630.5290 -0.5903 -0.5674 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7570000 WRITING COORDINATES TO RESTART FILE AT STEP 7570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7570000 -102.895 -207.883 -167.01 -207.883 187.222 7.06066 -167.01 7.05986 13.7653 GPRESSURE: 7570000 -68.4701 -217.195 -165.558 -252.485 206.46 61.3278 -67.0309 17.6042 54.1509 PRESSAVG: 7570000 32.4338 -37.36 -7.67416 -37.36 32.1927 -1.01403 -7.67416 -1.01405 -51.2347 GPRESSAVG: 7570000 32.412 -37.0334 -7.75009 -37.7826 32.212 -1.1471 -7.24924 -1.11059 -51.0407 TIMING: 7570000 CPU: 19912.3, 0.00264235/step Wall: 19912.3, 0.00264235/step, 1.78359 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7570000 609.2458 1842.2669 1826.7999 103.2628 -212759.6148 18260.0556 0.0000 0.0000 34402.4189 -155715.5649 297.8244 -190117.9838 -155615.6686 299.3198 32.6974 64.0470 563495.7993 4.4640 4.5278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7570000 PRESSURE: 7571000 -291.731 18.8477 -126.557 18.8476 -67.0576 68.0209 -126.558 68.022 -20.4137 GPRESSURE: 7571000 -214.601 -3.00525 -66.7791 119.598 -67.2589 23.5255 -103.801 56.8191 16.4933 PRESSAVG: 7571000 22.3415 -21.6799 -8.93454 -21.6799 -46.1022 3.01989 -8.93452 3.01994 23.0422 GPRESSAVG: 7571000 22.4376 -21.6051 -8.64823 -21.6312 -45.9511 2.9332 -9.08682 2.90228 22.8613 TIMING: 7571000 CPU: 19914.9, 0.00260586/step Wall: 19914.9, 0.00260586/step, 1.75823 hours remaining, 211.527344 MB of memory in use. ENERGY: 7571000 659.8732 1917.5645 1841.5851 109.5742 -212832.5167 18037.6755 0.0000 0.0000 34600.0517 -155666.1925 299.5353 -190266.2442 -155571.3810 298.7310 -126.4008 -88.4554 562622.1378 -0.2395 -0.2174 PRESSURE: 7572000 -176.273 92.6906 55.4179 92.6902 -71.7246 37.0004 55.4176 37.0002 -212.298 GPRESSURE: 7572000 -96.8096 119.802 41.1224 76.1859 -33.9563 102.377 -11.8585 54.8134 -234.461 PRESSAVG: 7572000 -1.45605 -2.89505 -13.6804 -2.89499 3.04492 -4.4016 -13.6804 -4.40158 -3.25546 GPRESSAVG: 7572000 -1.28951 -3.3112 -14.187 -2.68238 3.05155 -4.8182 -13.373 -3.6569 -3.5206 TIMING: 7572000 CPU: 19917.5, 0.00260513/step Wall: 19917.5, 0.00260513/step, 1.75702 hours remaining, 211.527344 MB of memory in use. ENERGY: 7572000 660.0646 1811.5911 1853.1973 110.5775 -212440.1798 17926.8782 0.0000 0.0000 34323.3787 -155754.4924 297.1401 -190077.8711 -155661.1421 298.8836 -153.4318 -121.7424 562965.9395 -0.5555 -0.5862 LDB: ============= START OF LOAD BALANCING ============== 19921.6 LDB: ============== END OF LOAD BALANCING =============== 19921.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19921.6 LDB: ============= START OF LOAD BALANCING ============== 19921.9 LDB: Largest compute 5797 load 0.026258 is 21.8% of average load 0.120325 LDB: Average compute 0.001368 is 1.1% of average load 0.120325 LDB: TIME 19921.9 LOAD: AVG 0.120325 MAX 0.173352 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 19921.9 LOAD: AVG 0.120325 MAX 0.173352 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: TIME 19921.9 LOAD: AVG 0.120325 MAX 0.173352 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: ============== END OF LOAD BALANCING =============== 19921.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19921.9 PRESSURE: 7573000 -144.349 -103.462 37.8725 -103.461 78.2178 -12.3312 37.8728 -12.3291 -150.582 GPRESSURE: 7573000 -175.976 -163.145 10.4668 -58.6763 135 -54.3118 82.5911 24.0118 -69.4198 PRESSAVG: 7573000 -2.93089 -12.1298 26.3402 -12.1298 4.61853 -4.74579 26.3402 -4.74583 -0.516934 GPRESSAVG: 7573000 -3.3942 -12.0168 26.6597 -11.9728 4.64963 -4.48368 25.9783 -5.00772 -0.126943 TIMING: 7573000 CPU: 19920.1, 0.00262379/step Wall: 19920.1, 0.00262379/step, 1.76887 hours remaining, 210.554688 MB of memory in use. ENERGY: 7573000 593.7928 1911.5200 1820.6041 107.0493 -212573.5893 17979.6486 0.0000 0.0000 34358.0093 -155802.9652 297.4399 -190160.9745 -155705.5091 299.4332 -72.2378 -36.7985 562613.4090 0.3902 0.3762 PRESSURE: 7574000 -532.893 -71.345 -87.9282 -71.3453 -398.864 -22.4286 -87.9282 -22.4287 -203.348 GPRESSURE: 7574000 -467.874 -103.786 -127.867 -19.6378 -363.259 -5.99493 -29.5649 -48.6217 -211.153 PRESSAVG: 7574000 10.8426 30.1379 2.19611 30.1379 -29.5618 21.755 2.1961 21.755 17.0708 GPRESSAVG: 7574000 11.1737 29.7961 1.53407 30.0919 -29.7217 21.9271 2.81466 21.5784 16.7473 TIMING: 7574000 CPU: 19922.7, 0.00259953/step Wall: 19922.7, 0.00259953/step, 1.75179 hours remaining, 210.757812 MB of memory in use. ENERGY: 7574000 640.6391 1872.9228 1835.3297 97.8373 -212282.6992 17540.8788 0.0000 0.0000 34572.5447 -155722.5468 299.2972 -190295.0915 -155622.8472 299.1565 -378.3683 -347.4287 562036.9230 -0.5495 -0.6002 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7575000 WRITING COORDINATES TO RESTART FILE AT STEP 7575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7575000 90.1204 90.9847 25.8196 90.9857 71.8657 16.7488 25.8203 16.7489 -24.5677 GPRESSURE: 7575000 149.432 139.808 95.0682 69.931 70.6538 -20.2757 13.3603 93.5366 13.6695 PRESSAVG: 7575000 -1.29993 -1.24894 7.20235 -1.24895 -15.912 17.1537 7.20236 17.1537 20.4211 GPRESSAVG: 7575000 -1.49355 -1.58289 7.74496 -1.23933 -15.8465 17.1267 6.29024 17.3408 20.3527 TIMING: 7575000 CPU: 19925.4, 0.00264994/step Wall: 19925.4, 0.00264994/step, 1.78503 hours remaining, 210.757812 MB of memory in use. ENERGY: 7575000 657.7527 1913.1863 1838.9573 98.0814 -213105.1129 18232.8851 0.0000 0.0000 34694.6721 -155669.5781 300.3544 -190364.2501 -155574.5897 299.6297 45.8061 77.9185 560265.5672 1.0697 1.0042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7575000 PRESSURE: 7576000 -259.516 -23.5795 -86.5668 -23.5806 -196.696 171.34 -86.5666 171.341 -284.142 GPRESSURE: 7576000 -184.474 -28.8738 -64.8405 -48.7584 -160.596 228.135 -54.0389 29.9565 -289.932 PRESSAVG: 7576000 38.3326 9.26226 2.7731 9.26226 -20.2659 8.80817 2.77312 8.80818 4.92868 GPRESSAVG: 7576000 38.1699 9.34095 2.33498 8.8603 -20.1793 8.61311 3.12378 8.54373 5.23239 TIMING: 7576000 CPU: 19928, 0.00260449/step Wall: 19928, 0.00260449/step, 1.75369 hours remaining, 210.757812 MB of memory in use. ENERGY: 7576000 643.2143 1974.4358 1809.0007 115.4368 -212394.2578 17685.3100 0.0000 0.0000 34459.2182 -155707.6420 298.3161 -190166.8602 -155615.3408 299.4654 -246.7849 -211.6674 563680.9013 7.6652 7.7410 LDB: ============= START OF LOAD BALANCING ============== 19932.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19932.1 LDB: =============== DONE WITH MIGRATION ================ 19932.1 LDB: ============= START OF LOAD BALANCING ============== 19932.4 LDB: Largest compute 5797 load 0.025157 is 20.9% of average load 0.120290 LDB: Average compute 0.001365 is 1.1% of average load 0.120290 LDB: TIME 19932.4 LOAD: AVG 0.12029 MAX 0.175766 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 19932.4 LOAD: AVG 0.12029 MAX 0.175766 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 19932.4 LOAD: AVG 0.12029 MAX 0.175766 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 19932.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19932.4 PRESSURE: 7577000 -251.947 -91.178 1.95762 -91.1784 -106.673 -196.412 1.9566 -196.412 -145.253 GPRESSURE: 7577000 -134.653 -88.9923 79.8004 -11.545 -90.6122 -199.783 11.051 -136.952 -190.155 PRESSAVG: 7577000 -11.8408 -10.0136 4.23655 -10.0136 -14.9268 -22.757 4.23656 -22.757 21.3687 GPRESSAVG: 7577000 -11.3761 -9.46113 4.57946 -10.3166 -15.2074 -23.0787 4.55229 -22.3636 21.0171 TIMING: 7577000 CPU: 19930.6, 0.00262199/step Wall: 19930.6, 0.00262199/step, 1.76474 hours remaining, 211.527344 MB of memory in use. ENERGY: 7577000 653.5816 1902.4943 1855.0897 109.5784 -212596.9999 18159.1880 0.0000 0.0000 34546.1921 -155370.8758 299.0690 -189917.0679 -155271.2462 299.7374 -167.9579 -138.4735 562560.0777 -1.7996 -1.8555 PRESSURE: 7578000 -160.534 74.6088 38.8631 74.6098 93.7861 200.261 38.8643 200.261 -153.666 GPRESSURE: 7578000 -128.464 21.1648 -16.2434 9.64616 142.044 208.349 103.687 227.601 -146.298 PRESSAVG: 7578000 10.4414 -3.58995 7.98047 -3.5899 10.3227 -9.04038 7.98046 -9.04036 -26.7311 GPRESSAVG: 7578000 10.2796 -3.80642 8.04259 -3.03947 10.363 -8.52579 8.01945 -9.46784 -26.6261 TIMING: 7578000 CPU: 19933.2, 0.00260937/step Wall: 19933.2, 0.00260937/step, 1.75552 hours remaining, 211.730469 MB of memory in use. ENERGY: 7578000 629.5109 1954.1024 1862.6964 112.9274 -213006.1148 18220.5764 0.0000 0.0000 34385.7412 -155840.5601 297.6800 -190226.3012 -155751.4579 299.3094 -73.4713 -44.2393 563390.3624 -1.9890 -1.9945 PRESSURE: 7579000 -106.802 76.6476 148.111 76.6471 -33.7638 -39.9304 148.111 -39.9316 77.6977 GPRESSURE: 7579000 -37.0642 10.7569 159.359 105.501 -23.5903 -72.0616 156.432 -15.0065 102.281 PRESSAVG: 7579000 16.1647 1.96277 21.9111 1.96276 -52.0063 6.71935 21.9111 6.71939 33.8334 GPRESSAVG: 7579000 15.7965 2.01886 21.6497 2.08165 -51.8167 6.45762 21.81 7.11181 33.7989 TIMING: 7579000 CPU: 19935.8, 0.00260227/step Wall: 19935.8, 0.00260227/step, 1.75003 hours remaining, 211.730469 MB of memory in use. ENERGY: 7579000 628.4123 1896.1304 1834.0297 130.7584 -213428.2628 18323.4628 0.0000 0.0000 34510.9858 -156104.4834 298.7643 -190615.4693 -156010.4588 298.3800 -20.9562 13.8756 560941.5094 -0.6694 -0.7405 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7580000 WRITING COORDINATES TO RESTART FILE AT STEP 7580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7580000 -160.794 56.5833 101.04 56.5827 -226.921 35.8513 101.038 35.8521 -497.239 GPRESSURE: 7580000 -84.331 94.0601 108.187 61.9691 -225.933 32.0923 48.9199 112.115 -472.43 PRESSAVG: 7580000 8.24344 2.56699 17.8496 2.56699 -29.8497 5.51527 17.8496 5.51527 37.3308 GPRESSAVG: 7580000 8.26235 2.76399 17.9555 2.2807 -29.9669 5.92755 17.686 5.14805 37.3963 TIMING: 7580000 CPU: 19938.4, 0.00262299/step Wall: 19938.4, 0.00262299/step, 1.76323 hours remaining, 211.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7580000 645.1200 1819.4367 1852.1132 109.3445 -213112.3737 17934.6664 0.0000 0.0000 34510.5756 -156241.1172 298.7607 -190751.6928 -156144.7712 297.7766 -294.9847 -260.8979 564285.4515 5.2415 5.2306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7580000 LDB: ============= START OF LOAD BALANCING ============== 19942.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19942.6 LDB: =============== DONE WITH MIGRATION ================ 19942.6 LDB: ============= START OF LOAD BALANCING ============== 19942.8 LDB: Largest compute 5796 load 0.025063 is 20.8% of average load 0.120356 LDB: Average compute 0.001365 is 1.1% of average load 0.120356 LDB: TIME 19942.8 LOAD: AVG 0.120356 MAX 0.171846 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.656 MB LDB: TIME 19942.8 LOAD: AVG 0.120356 MAX 0.171846 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.656 MB LDB: TIME 19942.8 LOAD: AVG 0.120356 MAX 0.171846 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19942.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19942.8 PRESSURE: 7581000 233.585 30.2308 39.2997 30.2315 89.8657 52.5213 39.3006 52.5202 92.7829 GPRESSURE: 7581000 253.26 137.728 70.2296 54.4346 124.405 68.6272 0.181589 1.3655 143.841 PRESSAVG: 7581000 12.0454 -25.3072 14.4458 -25.3072 -16.9209 4.84977 14.4459 4.84978 7.74251 GPRESSAVG: 7581000 12.0424 -25.2013 14.9412 -25.0733 -17.0818 4.48982 14.5203 5.03094 7.9251 TIMING: 7581000 CPU: 19941, 0.00262048/step Wall: 19941, 0.00262048/step, 1.76082 hours remaining, 210.757812 MB of memory in use. ENERGY: 7581000 652.9686 1887.8818 1816.4161 105.8705 -213747.0346 18527.1416 0.0000 0.0000 34338.3309 -156418.4250 297.2696 -190756.7559 -156324.3145 297.9399 138.7444 173.8353 561864.2009 0.9557 0.9619 PRESSURE: 7582000 118.672 331.89 212.17 331.889 179.244 -24.746 212.17 -24.7439 -115.867 GPRESSURE: 7582000 146.211 342.754 106.311 330.176 204.788 41.3956 211.539 -73.147 -73.3021 PRESSAVG: 7582000 10.25 9.25832 5.09289 9.25832 -10.5176 -9.62167 5.09291 -9.62169 1.54329 GPRESSAVG: 7582000 10.0849 8.971 4.56871 8.98874 -10.2511 -9.49869 4.88658 -9.70602 1.47044 TIMING: 7582000 CPU: 19943.6, 0.00259799/step Wall: 19943.6, 0.00259799/step, 1.74498 hours remaining, 210.957031 MB of memory in use. ENERGY: 7582000 646.9459 1841.8768 1830.6307 104.4492 -213352.9561 18510.6609 0.0000 0.0000 34507.4641 -155910.9285 298.7338 -190418.3926 -155813.7050 298.0996 60.6833 92.5656 561998.2325 0.4253 0.4347 PRESSURE: 7583000 72.246 -152.172 30.1786 -152.172 -229.448 104.268 30.1793 104.267 -102.575 GPRESSURE: 7583000 78.3634 -131.505 86.2957 -152.396 -144.368 85.1551 4.21561 97.4635 -90.25 PRESSAVG: 7583000 26.4112 2.68754 0.368703 2.68753 12.2324 -42.6388 0.368704 -42.6389 -25.7913 GPRESSAVG: 7583000 26.3257 2.88472 0.489478 2.77748 12.5419 -42.7595 0.6539 -42.5482 -25.8015 TIMING: 7583000 CPU: 19946.2, 0.00259534/step Wall: 19946.2, 0.00259534/step, 1.74248 hours remaining, 210.957031 MB of memory in use. ENERGY: 7583000 656.6280 1884.6011 1856.0263 104.4065 -212664.7176 18100.9264 0.0000 0.0000 34399.4245 -155662.7048 297.7985 -190062.1293 -155574.5820 299.0311 -86.5922 -52.0849 563457.9935 4.2841 4.3553 PRESSURE: 7584000 123.929 17.6433 48.4316 17.6436 2.20776 -104.222 48.43 -104.221 -2.59065 GPRESSURE: 7584000 153.831 -1.62778 78.5518 33.9456 65.1085 -98.8802 -69.4044 -111.952 8.09416 PRESSAVG: 7584000 31.7873 16.1813 -22.2721 16.1813 -27.0745 13.8445 -22.2721 13.8445 -3.57231 GPRESSAVG: 7584000 31.9902 16.1589 -21.884 16.2321 -27.2425 13.9379 -22.8756 13.3419 -3.59118 TIMING: 7584000 CPU: 19948.8, 0.00259632/step Wall: 19948.8, 0.00259632/step, 1.74242 hours remaining, 210.957031 MB of memory in use. ENERGY: 7584000 652.3807 1885.9818 1841.5503 117.1949 -212653.3823 18185.2381 0.0000 0.0000 34608.3760 -155362.6605 299.6074 -189971.0365 -155270.4953 299.4641 41.1820 75.6778 562849.0738 0.3802 0.3855 LDB: ============= START OF LOAD BALANCING ============== 19953 LDB: ============== END OF LOAD BALANCING =============== 19953 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19953 LDB: ============= START OF LOAD BALANCING ============== 19953.2 LDB: Largest compute 5797 load 0.026099 is 21.7% of average load 0.120440 LDB: Average compute 0.001354 is 1.1% of average load 0.120440 LDB: TIME 19953.2 LOAD: AVG 0.12044 MAX 0.173734 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 19953.2 LOAD: AVG 0.12044 MAX 0.173734 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 19953.2 LOAD: AVG 0.12044 MAX 0.173734 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19953.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19953.2 PRESSURE: 7585000 -82.1336 -92.583 114.943 -92.5844 -127.646 131.739 114.943 131.74 206.317 GPRESSURE: 7585000 -81.3681 -114.414 52.7144 -17.7953 -72.8978 176.046 26.5949 6.19055 242.65 PRESSAVG: 7585000 21.2887 23.4169 -18.3374 23.4169 8.7075 -13.0869 -18.3374 -13.0869 -23.5776 GPRESSAVG: 7585000 21.3171 23.1993 -18.7146 23.5694 8.83856 -12.8098 -17.8357 -12.6791 -23.6232 TIMING: 7585000 CPU: 19951.4, 0.00261487/step Wall: 19951.4, 0.00261487/step, 1.75414 hours remaining, 210.246094 MB of memory in use. ENERGY: 7585000 643.8954 1837.1459 1848.1086 118.9587 -213526.6038 18378.2379 0.0000 0.0000 34810.9626 -155889.2947 301.3612 -190700.2573 -155793.5636 299.4329 -1.1541 29.4613 560814.0210 2.1395 2.1775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7585000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7585000 WRITING COORDINATES TO RESTART FILE AT STEP 7585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7586000 -172.189 -48.1783 113.159 -48.1779 -127.045 90.1318 113.158 90.1323 137.396 GPRESSURE: 7586000 -116.371 -28.4013 151.582 -50.6387 -147.005 89.2133 137.413 50.8561 202.535 PRESSAVG: 7586000 -5.30005 -13.9506 3.41611 -13.9506 13.4521 5.86751 3.41611 5.86746 0.200725 GPRESSAVG: 7586000 -5.05023 -13.8607 3.43545 -14.6012 13.4405 5.40004 3.25816 6.07092 0.0016974 TIMING: 7586000 CPU: 19954.2, 0.00279897/step Wall: 19954.2, 0.00279897/step, 1.87686 hours remaining, 210.246094 MB of memory in use. ENERGY: 7586000 637.2361 1856.5140 1844.6067 100.8639 -213294.0188 18234.6229 0.0000 0.0000 34570.7375 -156049.4379 299.2815 -190620.1753 -155949.6430 298.8874 -53.9459 -20.2800 562253.5230 2.7843 2.7973 PRESSURE: 7587000 -281.809 3.67156 -54.8604 3.67145 -160.795 -120.692 -54.861 -120.693 -278.202 GPRESSURE: 7587000 -230.107 -48.8099 -44.8119 51.248 -136.293 -83.6199 1.81556 -106.674 -249.606 PRESSAVG: 7587000 -18.1359 1.2771 6.07222 1.27708 43.1799 -10.8629 6.07222 -10.863 -28.2833 GPRESSAVG: 7587000 -18.3049 1.35582 5.81498 1.5008 43.314 -11.309 6.53849 -10.9769 -28.3097 TIMING: 7587000 CPU: 19956.8, 0.00260268/step Wall: 19956.8, 0.00260268/step, 1.74452 hours remaining, 210.246094 MB of memory in use. ENERGY: 7587000 637.9457 1916.1371 1851.7382 110.5136 -212766.5595 17928.5077 0.0000 0.0000 34571.2593 -155750.4580 299.2860 -190321.7173 -155653.4632 299.0365 -240.2687 -205.3352 562782.2132 -1.0798 -1.1002 PRESSURE: 7588000 -0.634454 -93.883 125.384 -93.8833 -130.348 -25.3232 125.386 -25.3232 -111.401 GPRESSURE: 7588000 107.819 -66.7094 113.197 -64.9213 -128.635 -11.6702 85.6893 -70.1593 -121.752 PRESSAVG: 7588000 0.713782 -10.0683 11.3472 -10.0683 19.0821 -18.0067 11.3472 -18.0067 -20.483 GPRESSAVG: 7588000 0.673896 -10.106 11.168 -10.1373 19.1519 -17.6585 11.0831 -17.7302 -20.4085 TIMING: 7588000 CPU: 19959.5, 0.00261156/step Wall: 19959.5, 0.00261156/step, 1.74974 hours remaining, 210.246094 MB of memory in use. ENERGY: 7588000 666.9596 1883.3017 1847.5945 105.2411 -212747.7002 17977.4150 0.0000 0.0000 34714.3550 -155552.8333 300.5248 -190267.1883 -155458.8289 299.7320 -80.7946 -47.5227 562705.0569 -0.2290 -0.1942 LDB: ============= START OF LOAD BALANCING ============== 19963.6 LDB: ============== END OF LOAD BALANCING =============== 19963.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19963.6 LDB: ============= START OF LOAD BALANCING ============== 19963.9 LDB: Largest compute 5797 load 0.023980 is 19.9% of average load 0.120401 LDB: Average compute 0.001352 is 1.1% of average load 0.120401 LDB: TIME 19963.9 LOAD: AVG 0.120401 MAX 0.171482 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 19963.9 LOAD: AVG 0.120401 MAX 0.171482 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 19963.9 LOAD: AVG 0.120401 MAX 0.171482 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19963.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19963.9 PRESSURE: 7589000 39.3294 1.59587 283.705 1.59579 -24.9428 -115.309 283.704 -115.309 -103.727 GPRESSURE: 7589000 45.5634 -97.8988 267.146 74.3585 20.7496 -143.547 222.171 -160.408 -57.2352 PRESSAVG: 7589000 -0.118983 -23.6669 -1.99786 -23.667 -16.7074 9.56383 -1.99786 9.56381 11.011 GPRESSAVG: 7589000 0.174505 -23.5303 -1.49924 -23.3919 -16.9292 9.64699 -2.2532 9.19536 10.7262 TIMING: 7589000 CPU: 19962.1, 0.00262233/step Wall: 19962.1, 0.00262233/step, 1.75623 hours remaining, 211.457031 MB of memory in use. ENERGY: 7589000 643.9229 1870.2433 1841.2482 111.7664 -212873.6464 18188.8988 0.0000 0.0000 34408.3316 -155809.2353 297.8756 -190217.5669 -155717.4015 299.4576 -29.7800 3.0260 562753.7371 -1.9385 -2.0095 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7590000 WRITING COORDINATES TO RESTART FILE AT STEP 7590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7590000 0.723156 -71.1199 -40.1215 -71.1199 -143.303 64.6012 -40.1209 64.6009 -248.282 GPRESSURE: 7590000 79.3471 -59.6385 -88.9527 -81.7925 -158.092 90.1847 20.8397 26.9542 -205.517 PRESSAVG: 7590000 19.3954 2.71874 30.5625 2.71869 3.43486 7.16813 30.5625 7.16818 -31.3319 GPRESSAVG: 7590000 19.2327 2.66231 29.9373 2.22893 3.40182 6.64393 31.1945 7.71929 -31.2189 TIMING: 7590000 CPU: 19964.7, 0.00266705/step Wall: 19964.7, 0.00266705/step, 1.78544 hours remaining, 211.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7590000 639.7971 1875.9265 1828.0998 110.7222 -212566.5381 17867.9330 0.0000 0.0000 34741.1569 -155502.9026 300.7569 -190244.0595 -155403.4638 299.1713 -130.2874 -94.7538 562110.5115 -2.8339 -2.8615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7590000 PRESSURE: 7591000 -139.151 -28.3153 -147.497 -28.3152 -91.0974 -28.4666 -147.497 -28.4652 -227.716 GPRESSURE: 7591000 -112.634 -73.9841 -135.604 30.0139 -46.5227 -70.1406 -120.098 54.2771 -184.497 PRESSAVG: 7591000 29.8346 -1.82879 -11.6573 -1.82877 1.51026 -1.44892 -11.6573 -1.44898 -21.456 GPRESSAVG: 7591000 29.9799 -1.86682 -11.0251 -1.61389 1.69589 -0.990533 -12.3717 -1.69406 -21.8301 TIMING: 7591000 CPU: 19967.3, 0.00260738/step Wall: 19967.3, 0.00260738/step, 1.74477 hours remaining, 211.457031 MB of memory in use. ENERGY: 7591000 616.7080 1820.5646 1849.7031 114.2246 -212847.0320 17949.2189 0.0000 0.0000 34820.7791 -155675.8337 301.4462 -190496.6128 -155582.2871 299.8197 -152.6546 -114.5512 561980.4223 3.2963 3.2819 PRESSURE: 7592000 -132.681 135.192 -128.131 135.191 -279.453 10.2844 -128.131 10.2847 -114.682 GPRESSURE: 7592000 -75.8008 55.0964 -135.712 180.304 -285.261 48.3865 -168.887 -29.7867 -63.7328 PRESSAVG: 7592000 -14.9499 -12.4793 -22.8375 -12.4793 2.58949 15.2501 -22.8375 15.2501 29.647 GPRESSAVG: 7592000 -14.9657 -12.0837 -23.42 -12.5067 2.23087 15.4608 -22.8103 14.611 30.1271 TIMING: 7592000 CPU: 19970, 0.00260667/step Wall: 19970, 0.00260667/step, 1.74357 hours remaining, 211.457031 MB of memory in use. ENERGY: 7592000 632.6145 1897.6999 1854.3709 120.1824 -212480.6727 17900.9057 0.0000 0.0000 34412.3222 -155662.5770 297.9101 -190074.8992 -155577.2626 299.6420 -175.6054 -141.5981 562658.8837 5.7622 5.7974 LDB: ============= START OF LOAD BALANCING ============== 19974.1 LDB: ============== END OF LOAD BALANCING =============== 19974.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19974.1 LDB: ============= START OF LOAD BALANCING ============== 19974.4 LDB: Largest compute 5796 load 0.022647 is 18.8% of average load 0.120451 LDB: Average compute 0.001350 is 1.1% of average load 0.120451 LDB: TIME 19974.4 LOAD: AVG 0.120451 MAX 0.173924 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.301 MB LDB: TIME 19974.4 LOAD: AVG 0.120451 MAX 0.173924 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.301 MB LDB: TIME 19974.4 LOAD: AVG 0.120451 MAX 0.173924 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19974.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19974.4 PRESSURE: 7593000 -133.733 111.089 13.8072 111.088 -43.2917 1.5193 13.807 1.5186 -74.2573 GPRESSURE: 7593000 -143.451 -28.5238 11.5814 161.896 -7.50261 -43.8654 30.6773 97.413 -11.8242 PRESSAVG: 7593000 -8.68125 11.4646 -9.75728 11.4646 -10.8646 36.6927 -9.75728 36.6927 7.10275 GPRESSAVG: 7593000 -8.69277 11.4115 -9.37588 11.0914 -10.7574 36.71 -10.0127 37.0772 7.35853 TIMING: 7593000 CPU: 19972.6, 0.00261658/step Wall: 19972.6, 0.00261658/step, 1.74948 hours remaining, 210.812500 MB of memory in use. ENERGY: 7593000 649.4124 1864.1769 1832.3972 112.6706 -212565.6174 18080.9804 0.0000 0.0000 34450.7598 -155575.2202 298.2429 -190025.9800 -155484.7138 299.2407 -83.7607 -54.2594 562166.4754 -4.1477 -4.0305 PRESSURE: 7594000 245.723 -37.9315 -207.676 -37.9312 175.529 -75.482 -207.677 -75.4821 85.2499 GPRESSURE: 7594000 295.427 42.6385 -220.754 19.4749 212.933 -14.1775 -197.708 -132.12 102.649 PRESSAVG: 7594000 22.0288 23.5596 -11.5846 23.5596 3.41577 -0.369102 -11.5846 -0.369121 -24.2244 GPRESSAVG: 7594000 21.865 23.5202 -11.964 23.9541 3.61135 -0.227816 -10.9461 -0.722085 -23.9689 TIMING: 7594000 CPU: 19975.2, 0.00260382/step Wall: 19975.2, 0.00260382/step, 1.74022 hours remaining, 210.812500 MB of memory in use. ENERGY: 7594000 646.4914 1884.2739 1826.8573 104.1428 -213153.2334 18316.9848 0.0000 0.0000 34650.1886 -155724.2945 299.9693 -190374.4831 -155629.8158 299.7364 168.8338 203.6697 561346.3247 0.4067 0.5025 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7595000 WRITING COORDINATES TO RESTART FILE AT STEP 7595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7595000 42.339 78.3475 -126.326 78.3462 -124.777 -225.682 -126.327 -225.681 -96.5957 GPRESSURE: 7595000 92.0182 32.9711 -36.0671 103.199 -83.8201 -200.283 -122.876 -263.942 -79.2478 PRESSAVG: 7595000 -6.88806 2.3549 -29.7937 2.35494 31.5144 17.8355 -29.7937 17.8355 -18.6168 GPRESSAVG: 7595000 -6.77982 2.57291 -29.2009 2.42603 31.8044 17.7295 -30.2145 17.8857 -18.8781 TIMING: 7595000 CPU: 19977.8, 0.00261236/step Wall: 19977.8, 0.00261236/step, 1.7452 hours remaining, 210.812500 MB of memory in use. ENERGY: 7595000 641.0783 1894.1974 1841.6897 113.5172 -213230.5630 18048.2253 0.0000 0.0000 34718.3652 -155973.4899 300.5596 -190691.8551 -155870.9042 299.1372 -59.6778 -23.6832 562377.5882 2.0032 2.0488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7595000 PRESSURE: 7596000 -81.6532 -5.98185 -47.0652 -5.98336 -40.3261 92.3292 -47.0659 92.3296 100.209 GPRESSURE: 7596000 -68.0213 71.0584 -91.9328 -15.3109 19.0957 29.7172 -67.1048 155.566 109.478 PRESSAVG: 7596000 11.5955 -12.1459 -11.4563 -12.1459 -9.59317 19.5386 -11.4563 19.5386 9.16351 GPRESSAVG: 7596000 11.7869 -12.461 -11.9781 -12.0134 -9.78685 19.2595 -11.3852 19.8203 9.18123 TIMING: 7596000 CPU: 19980.4, 0.00260298/step Wall: 19980.4, 0.00260298/step, 1.73821 hours remaining, 210.812500 MB of memory in use. ENERGY: 7596000 648.0633 1908.5557 1856.2556 106.5071 -213237.0016 18151.9222 0.0000 0.0000 34579.0024 -155986.6952 299.3531 -190565.6976 -155893.8780 298.4196 -7.2568 20.1841 561685.2069 3.7219 3.7271 LDB: ============= START OF LOAD BALANCING ============== 19984.5 LDB: ============== END OF LOAD BALANCING =============== 19984.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19984.5 LDB: ============= START OF LOAD BALANCING ============== 19984.8 LDB: Largest compute 5796 load 0.022406 is 18.6% of average load 0.120395 LDB: Average compute 0.001356 is 1.1% of average load 0.120395 LDB: TIME 19984.8 LOAD: AVG 0.120395 MAX 0.173258 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.035 MB LDB: TIME 19984.8 LOAD: AVG 0.120395 MAX 0.173258 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: TIME 19984.8 LOAD: AVG 0.120395 MAX 0.173258 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: ============== END OF LOAD BALANCING =============== 19984.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19984.8 PRESSURE: 7597000 -164.116 0.086385 -106.28 0.0866798 154.609 21.6271 -106.281 21.6277 169.813 GPRESSURE: 7597000 -117.597 -68.704 -144.121 60.9608 177.597 37.5115 -87.0009 -18.2789 197.747 PRESSAVG: 7597000 11.0346 14.5186 -17.4886 14.5186 2.29686 43.3719 -17.4886 43.372 -0.287537 GPRESSAVG: 7597000 11.2088 15.1723 -17.2152 14.2549 2.3258 43.7426 -17.1963 42.9157 -0.357051 TIMING: 7597000 CPU: 19983, 0.00261689/step Wall: 19983, 0.00261689/step, 1.74677 hours remaining, 211.527344 MB of memory in use. ENERGY: 7597000 630.3457 1904.6402 1840.1458 106.8423 -213244.4400 18175.5246 0.0000 0.0000 34708.8809 -155878.0605 300.4774 -190586.9413 -155784.8230 298.8123 53.4350 85.9159 561598.5198 4.3480 4.3925 PRESSURE: 7598000 52.9589 53.1843 -83.4068 53.1847 -135.827 -133.166 -83.4064 -133.165 317.647 GPRESSURE: 7598000 93.1876 -9.17896 -55.1998 118.235 -36.4438 -122.433 4.75864 -117.018 270.742 PRESSAVG: 7598000 -0.222088 13.5332 -8.27605 13.5332 -16.3289 10.7258 -8.27606 10.7258 19.5243 GPRESSAVG: 7598000 -0.361419 12.9118 -8.28394 13.4972 -16.2021 10.3387 -8.12056 11.2331 19.3726 TIMING: 7598000 CPU: 19985.6, 0.00260496/step Wall: 19985.6, 0.00260496/step, 1.73809 hours remaining, 211.652344 MB of memory in use. ENERGY: 7598000 630.0035 1825.8217 1844.4863 121.0534 -213159.4122 18432.2586 0.0000 0.0000 34714.7099 -155591.0789 300.5279 -190305.7888 -155493.6673 298.8161 78.2596 109.1620 562693.7782 0.9911 0.9364 PRESSURE: 7599000 -95.6307 186.584 -38.5205 186.583 -239.275 134.023 -38.5215 134.023 -47.6549 GPRESSURE: 7599000 -42.7551 251.218 16.6942 133.436 -164.691 66.7851 -60.2407 152.41 -79.9058 PRESSAVG: 7599000 23.1241 10.1121 15.6823 10.1121 -38.1145 -0.718259 15.6823 -0.718267 18.1298 GPRESSAVG: 7599000 22.9952 10.3931 15.8912 10.2036 -38.156 -0.360148 15.3781 -0.684384 18.0932 TIMING: 7599000 CPU: 19988.2, 0.00260832/step Wall: 19988.2, 0.00260832/step, 1.73961 hours remaining, 211.652344 MB of memory in use. ENERGY: 7599000 647.3193 1921.6162 1845.3691 100.9847 -212629.3394 18148.2667 0.0000 0.0000 34493.6505 -155472.1329 298.6142 -189965.7834 -155377.2422 300.0404 -127.5203 -95.7840 564239.9797 1.0465 0.9775 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7600000 WRITING COORDINATES TO RESTART FILE AT STEP 7600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7600000 -114.652 110.767 -222.356 110.768 -232.223 -5.57961 -222.357 -5.57931 -163.485 GPRESSURE: 7600000 -65.7268 133.338 -176.695 50.2677 -270.068 -34.2467 -195.884 -56.5737 -70.9526 PRESSAVG: 7600000 25.7672 -5.20448 -12.4791 -5.20447 -23.9929 -10.4476 -12.4792 -10.4476 -7.44706 GPRESSAVG: 7600000 25.538 -5.05307 -12.8522 -5.23252 -23.8633 -10.5661 -12.1542 -10.5724 -7.39856 TIMING: 7600000 CPU: 19990.9, 0.00266911/step Wall: 19990.9, 0.00266911/step, 1.77941 hours remaining, 211.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7600000 627.2726 1876.3567 1850.0254 128.7743 -212588.1954 18004.9755 0.0000 0.0000 34525.6642 -155575.1268 298.8913 -190100.7909 -155483.9838 299.3281 -170.1199 -135.5824 563168.4758 -1.8909 -1.9080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600000 WRITING VELOCITIES TO RESTART FILE AT STEP 7600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19995 LDB: ============== END OF LOAD BALANCING =============== 19995 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19995 LDB: ============= START OF LOAD BALANCING ============== 19995.3 LDB: Largest compute 5797 load 0.025098 is 20.8% of average load 0.120489 LDB: Average compute 0.001353 is 1.1% of average load 0.120489 LDB: TIME 19995.3 LOAD: AVG 0.120489 MAX 0.172803 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 19995.3 LOAD: AVG 0.120489 MAX 0.172803 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.082 MB LDB: TIME 19995.3 LOAD: AVG 0.120489 MAX 0.172803 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19995.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19995.3 PRESSURE: 7601000 248.518 -20.7047 119.645 -20.7036 -192.485 -164.772 119.645 -164.772 -165.961 GPRESSURE: 7601000 272.134 -4.68116 87.1502 -115.65 -115.023 -158.627 95.0842 -136.642 -164.942 PRESSAVG: 7601000 17.7219 -38.5599 -17.9991 -38.5598 -2.27066 -16.5748 -17.9991 -16.5746 -14.2219 GPRESSAVG: 7601000 17.8662 -38.9128 -18.2072 -38.6822 -2.29609 -16.8611 -17.9276 -16.4587 -14.2788 TIMING: 7601000 CPU: 19993.5, 0.00262337/step Wall: 19993.5, 0.00262337/step, 1.74818 hours remaining, 210.558594 MB of memory in use. ENERGY: 7601000 651.5580 1864.4937 1854.5729 114.2030 -212786.7255 18060.0944 0.0000 0.0000 34626.2578 -155615.5456 299.7622 -190241.8034 -155517.1840 299.4682 -36.6423 -2.6104 563702.0612 0.4098 0.4304 PRESSURE: 7602000 -220.599 -31.8089 -46.7252 -31.8078 60.679 12.4321 -46.7258 12.4325 34.4521 GPRESSURE: 7602000 -170.217 -114.69 -15.7575 13.5924 7.86573 -33.9617 -94.5477 20.7172 126.452 PRESSAVG: 7602000 7.90098 -40.992 -10.911 -40.992 -33.0933 4.42662 -10.9109 4.42663 16.783 GPRESSAVG: 7602000 8.11984 -40.9429 -10.8301 -40.9321 -33.0149 4.63535 -10.8445 4.58277 16.6011 TIMING: 7602000 CPU: 19996.1, 0.00261461/step Wall: 19996.1, 0.00261461/step, 1.74162 hours remaining, 210.558594 MB of memory in use. ENERGY: 7602000 641.4475 1895.4275 1863.7809 108.3887 -212745.3276 18234.1097 0.0000 0.0000 34698.4503 -155303.7229 300.3872 -190002.1732 -155204.2516 300.1916 -41.8228 -11.9665 564086.4941 -2.8031 -2.7646 PRESSURE: 7603000 -133.806 -186.026 121.537 -186.026 -36.821 158.687 121.537 158.688 -254.165 GPRESSURE: 7603000 -111.205 -151.19 63.6076 -148.375 -13.2122 74.6988 151.789 233.084 -208.381 PRESSAVG: 7603000 -15.3126 -44 -19.2772 -44 18.6922 -11.4942 -19.2772 -11.4942 5.67806 GPRESSAVG: 7603000 -15.5195 -43.7072 -18.9851 -44.0844 18.6682 -11.5732 -19.6426 -11.4233 5.81738 TIMING: 7603000 CPU: 19998.7, 0.0026121/step Wall: 19998.7, 0.0026121/step, 1.73922 hours remaining, 210.558594 MB of memory in use. ENERGY: 7603000 688.1584 1784.6656 1851.1860 124.0776 -212608.8520 17949.6713 0.0000 0.0000 34854.4407 -155356.6524 301.7376 -190211.0932 -155267.3691 300.2613 -141.5972 -110.9329 563643.0623 3.0192 2.9887 PRESSURE: 7604000 -131.057 93.8067 21.4051 93.8066 175.846 36.525 21.4057 36.5246 31.7174 GPRESSURE: 7604000 -68.9903 130.572 93.2922 79.769 183.899 -18.6109 1.88189 1.85723 66.3583 PRESSAVG: 7604000 -18.5804 -4.17085 20.8925 -4.17089 17.1127 9.2338 20.8925 9.23381 0.648905 GPRESSAVG: 7604000 -18.6551 -4.59942 21.0416 -4.01633 16.8968 8.78145 21.2373 9.32095 0.922316 TIMING: 7604000 CPU: 20001.3, 0.00260835/step Wall: 20001.3, 0.00260835/step, 1.736 hours remaining, 210.558594 MB of memory in use. ENERGY: 7604000 618.8296 1819.8750 1833.1584 98.3941 -212870.0573 18196.0463 0.0000 0.0000 34674.0829 -155629.6709 300.1762 -190303.7539 -155530.8014 299.4121 25.5023 60.4224 561763.8144 -0.2729 -0.2787 LDB: ============= START OF LOAD BALANCING ============== 20005.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20005.5 LDB: =============== DONE WITH MIGRATION ================ 20005.5 LDB: ============= START OF LOAD BALANCING ============== 20005.8 LDB: Largest compute 5797 load 0.025044 is 20.8% of average load 0.120357 LDB: Average compute 0.001361 is 1.1% of average load 0.120357 LDB: TIME 20005.8 LOAD: AVG 0.120357 MAX 0.174229 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.031 MB LDB: TIME 20005.8 LOAD: AVG 0.120357 MAX 0.174229 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: TIME 20005.8 LOAD: AVG 0.120357 MAX 0.174229 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20005.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20005.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7605000 WRITING COORDINATES TO RESTART FILE AT STEP 7605000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7605000 -35.7985 41.2731 118.77 41.2725 -312.319 124.508 118.77 124.507 -326.805 GPRESSURE: 7605000 -22.208 17.1626 106 63.0573 -251.229 229.883 65.1258 140.648 -303.659 PRESSAVG: 7605000 -0.509666 7.15944 -30.0151 7.15946 -1.37422 0.543177 -30.0151 0.5432 11.7156 GPRESSAVG: 7605000 -0.37569 7.23104 -30.6917 7.12656 -1.19383 0.83043 -29.9096 0.0607618 11.3444 TIMING: 7605000 CPU: 20004, 0.00262915/step Wall: 20004, 0.00262915/step, 1.74912 hours remaining, 211.582031 MB of memory in use. ENERGY: 7605000 636.1433 1897.3526 1824.7471 93.4132 -212642.0369 17922.7726 0.0000 0.0000 34476.4001 -155791.2080 298.4648 -190267.6081 -155698.7607 298.9940 -224.9742 -192.3652 563805.1379 3.2772 3.2583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7605000 WRITING VELOCITIES TO RESTART FILE AT STEP 7605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7606000 -146.846 -166.64 39.0584 -166.641 23.0887 49.6907 39.0591 49.6917 -56.1708 GPRESSURE: 7606000 -81.1155 -145.868 19.2393 -165.272 21.6059 -13.1941 22.9591 3.72469 -21.7219 PRESSAVG: 7606000 -6.17504 11.7267 -5.29769 11.7267 20.7176 17.5223 -5.29766 17.5224 -3.51537 GPRESSAVG: 7606000 -6.47379 11.9219 -4.98275 11.5005 20.598 17.4253 -5.3877 17.7232 -3.23702 TIMING: 7606000 CPU: 20006.6, 0.0026114/step Wall: 20006.6, 0.0026114/step, 1.73658 hours remaining, 211.582031 MB of memory in use. ENERGY: 7606000 620.6710 1876.2120 1834.5399 106.4757 -213077.3661 18181.7932 0.0000 0.0000 34764.8392 -155692.8350 300.9619 -190457.6742 -155596.5715 298.6627 -59.9759 -27.0772 564213.3627 3.6757 3.6290 PRESSURE: 7607000 -181.583 32.7964 -25.3577 32.7973 -186.983 -15.8999 -25.3592 -15.899 43.8906 GPRESSURE: 7607000 -192.804 -37.1105 3.23308 92.1019 -114.696 -40.4334 13.817 26.7104 67.4118 PRESSAVG: 7607000 13.0332 -4.56139 -1.27083 -4.56138 -1.71855 14.219 -1.27082 14.219 0.382052 GPRESSAVG: 7607000 12.7304 -4.90774 -1.16969 -3.94486 -1.43664 13.8976 -1.32272 14.576 0.528775 TIMING: 7607000 CPU: 20009.2, 0.00259653/step Wall: 20009.2, 0.00259653/step, 1.72597 hours remaining, 211.582031 MB of memory in use. ENERGY: 7607000 600.9586 1920.6695 1851.2035 104.4233 -212625.9336 17908.1751 0.0000 0.0000 34672.5106 -155567.9930 300.1626 -190240.5036 -155471.8282 299.0846 -108.2250 -80.0295 563390.3359 3.8989 3.9409 PRESSURE: 7608000 118.861 101.096 -4.3663 101.095 -232.396 25.6204 -4.36737 25.6229 71.3212 GPRESSURE: 7608000 186.942 78.078 29.6484 21.0236 -201.628 13.2685 -5.8912 -14.0761 77.3858 PRESSAVG: 7608000 29.662 6.17933 -7.19121 6.1793 -14.5725 -2.11545 -7.1912 -2.11546 -10.5114 GPRESSAVG: 7608000 29.9884 6.458 -7.24528 6.08954 -14.6411 -1.59846 -7.63737 -2.75139 -10.9841 TIMING: 7608000 CPU: 20011.8, 0.00261184/step Wall: 20011.8, 0.00261184/step, 1.73542 hours remaining, 211.582031 MB of memory in use. ENERGY: 7608000 681.5114 1892.3769 1859.2923 91.8752 -213028.3860 18063.2698 0.0000 0.0000 34555.8687 -155884.1917 299.1528 -190440.0604 -155797.1435 299.0836 -14.0713 20.9000 560812.0925 1.5260 1.4544 LDB: ============= START OF LOAD BALANCING ============== 20015.9 LDB: ============== END OF LOAD BALANCING =============== 20015.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20015.9 LDB: ============= START OF LOAD BALANCING ============== 20016.2 LDB: Largest compute 5797 load 0.024567 is 20.4% of average load 0.120425 LDB: Average compute 0.001355 is 1.1% of average load 0.120425 LDB: TIME 20016.2 LOAD: AVG 0.120425 MAX 0.173014 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 20016.2 LOAD: AVG 0.120425 MAX 0.173014 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 20016.2 LOAD: AVG 0.120425 MAX 0.173014 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: ============== END OF LOAD BALANCING =============== 20016.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20016.2 PRESSURE: 7609000 57.369 70.7276 -228.492 70.7273 149.627 -59.616 -228.491 -59.6162 -48.7746 GPRESSURE: 7609000 57.5697 27.1049 -274.263 25.0935 202.584 -34.6738 -280.399 -66.6517 -3.45994 PRESSAVG: 7609000 0.454787 -8.65422 -3.67835 -8.65424 -1.81244 10.5696 -3.67835 10.5697 -12.3053 GPRESSAVG: 7609000 0.58046 -8.48299 -3.49119 -8.45607 -1.95713 9.94282 -3.30427 10.8633 -12.2586 TIMING: 7609000 CPU: 20014.4, 0.00262328/step Wall: 20014.4, 0.00262328/step, 1.7423 hours remaining, 210.042969 MB of memory in use. ENERGY: 7609000 656.8985 1915.7583 1849.7311 96.0518 -213175.1026 18370.4084 0.0000 0.0000 34748.0576 -155538.1969 300.8166 -190286.2545 -155448.3533 299.5439 52.7405 85.5646 562244.0131 -4.5543 -4.5451 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7610000 WRITING COORDINATES TO RESTART FILE AT STEP 7610000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7610000 -295.957 -100.009 10.9614 -100.008 -152.959 3.11268 10.9601 3.11339 -104.763 GPRESSURE: 7610000 -300.001 -43.8906 -66.5565 -211.525 -111.575 -24.2916 55.1048 -7.31438 -34.0964 PRESSAVG: 7610000 -17.5378 -15.1428 -27.0725 -15.1428 -10.4665 8.14886 -27.0724 8.14898 24.2064 GPRESSAVG: 7610000 -17.6399 -15.1857 -27.0482 -15.2418 -10.0549 8.61633 -27.2927 8.24903 24.2446 TIMING: 7610000 CPU: 20017, 0.00261559/step Wall: 20017, 0.00261559/step, 1.73646 hours remaining, 210.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7610000 645.6220 1894.1028 1852.8825 103.0657 -212824.0245 17997.5087 0.0000 0.0000 34562.3452 -155768.4976 299.2089 -190330.8428 -155668.4585 299.3388 -184.5597 -148.5574 564184.6043 -1.2660 -1.1501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7610000 WRITING VELOCITIES TO RESTART FILE AT STEP 7610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7611000 -253.565 74.4894 -89.1885 74.4905 -116.651 -45.3493 -89.1879 -45.3482 -300.037 GPRESSURE: 7611000 -157.956 64.8603 -71.0543 141.831 -110.762 -35.4058 -141.464 -85.2735 -292.199 PRESSAVG: 7611000 -26.089 12.4075 21.8299 12.4075 29.5519 6.89442 21.8299 6.8944 -10.5185 GPRESSAVG: 7611000 -25.9646 12.5327 21.3721 12.7853 29.1179 6.52205 22.3071 7.42063 -10.2256 TIMING: 7611000 CPU: 20019.7, 0.00267061/step Wall: 20019.7, 0.00267061/step, 1.77225 hours remaining, 210.042969 MB of memory in use. ENERGY: 7611000 644.3708 1937.2955 1843.6385 94.8481 -212613.4003 17789.1659 0.0000 0.0000 34497.4079 -155806.6736 298.6467 -190304.0815 -155717.2315 298.9205 -223.4176 -186.9724 563251.3788 -2.3519 -2.3574 PRESSURE: 7612000 -82.2061 -175.139 155.822 -175.14 -11.9458 174.313 155.82 174.312 -70.7729 GPRESSURE: 7612000 -101.94 -154.153 200.589 -180.312 64.2518 173.949 120.369 187.884 -15.137 PRESSAVG: 7612000 -22.9325 9.31429 27.5792 9.3143 23.1733 -20.4523 27.5792 -20.4523 3.73994 GPRESSAVG: 7612000 -22.989 8.5741 28.1027 9.59125 23.3999 -20.0749 27.3326 -20.8299 3.60221 TIMING: 7612000 CPU: 20022.3, 0.00260636/step Wall: 20022.3, 0.00260636/step, 1.72888 hours remaining, 210.042969 MB of memory in use. ENERGY: 7612000 624.7610 1874.4983 1849.9408 118.3391 -212819.9623 18106.9352 0.0000 0.0000 34778.8775 -155466.6105 301.0834 -190245.4880 -155364.3441 299.5779 -54.9749 -17.6085 562787.3453 1.3269 1.3377 LDB: ============= START OF LOAD BALANCING ============== 20026.5 LDB: ============== END OF LOAD BALANCING =============== 20026.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20026.5 LDB: ============= START OF LOAD BALANCING ============== 20026.7 LDB: Largest compute 5797 load 0.024316 is 20.2% of average load 0.120331 LDB: Average compute 0.001355 is 1.1% of average load 0.120331 LDB: TIME 20026.7 LOAD: AVG 0.120331 MAX 0.173297 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.766 MB LDB: TIME 20026.7 LOAD: AVG 0.120331 MAX 0.173297 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: TIME 20026.7 LOAD: AVG 0.120331 MAX 0.173297 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: ============== END OF LOAD BALANCING =============== 20026.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20026.7 PRESSURE: 7613000 209.152 190.072 -57.4158 190.073 109.109 -80.8807 -57.4151 -80.8812 170.979 GPRESSURE: 7613000 232.724 128.06 -92.0778 268.845 119.494 -66.0496 -34.0302 -155.1 228.629 PRESSAVG: 7613000 4.69661 -29.0373 49.7577 -29.0373 12.2251 8.03842 49.7577 8.03837 -2.85439 GPRESSAVG: 7613000 4.55 -28.6057 49.8039 -29.6996 12.0174 8.2305 49.5795 7.78645 -2.81323 TIMING: 7613000 CPU: 20024.9, 0.00262156/step Wall: 20024.9, 0.00262156/step, 1.73824 hours remaining, 213.128906 MB of memory in use. ENERGY: 7613000 636.0413 1855.4458 1845.5401 113.0262 -213169.0839 18473.9575 0.0000 0.0000 34908.6110 -155336.4619 302.2065 -190245.0730 -155234.4200 300.6846 163.0799 193.6155 562006.5579 4.6891 4.5847 PRESSURE: 7614000 92.7554 -73.2013 54.1969 -73.2016 -125.567 -14.4789 54.1966 -14.4769 -269.286 GPRESSURE: 7614000 37.3198 -9.55062 77.9837 -122.47 -54.2872 -71.546 25.6315 16.6675 -175.966 PRESSAVG: 7614000 27.6322 38.451 -19.4146 38.451 8.56699 -0.71462 -19.4146 -0.71466 -33.8876 GPRESSAVG: 7614000 27.2025 38.5553 -19.3112 38.7056 8.56989 -0.690804 -19.3307 -0.518329 -33.608 TIMING: 7614000 CPU: 20027.5, 0.00260609/step Wall: 20027.5, 0.00260609/step, 1.72726 hours remaining, 213.328125 MB of memory in use. ENERGY: 7614000 629.4040 1851.1183 1832.4673 109.6491 -212727.4151 18130.6059 0.0000 0.0000 34518.0969 -155656.0735 298.8258 -190174.1704 -155564.9390 300.0437 -100.6993 -64.3110 562990.8554 0.7705 0.7215 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7615000 WRITING COORDINATES TO RESTART FILE AT STEP 7615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7615000 109.623 159.576 121.688 159.575 -24.3759 14.0751 121.689 14.0746 -206.382 GPRESSURE: 7615000 105.071 148.869 130.894 127.917 -9.96191 -36.0665 94.8277 5.29601 -123.005 PRESSAVG: 7615000 30.6718 9.88537 -3.89918 9.88537 -40.7609 28.141 -3.89918 28.141 -3.94303 GPRESSAVG: 7615000 30.9107 9.40449 -3.54469 10.1285 -40.5133 27.4179 -4.22756 28.0645 -4.29648 TIMING: 7615000 CPU: 20030.2, 0.00265661/step Wall: 20030.2, 0.00265661/step, 1.76001 hours remaining, 213.328125 MB of memory in use. ENERGY: 7615000 626.8475 1922.5628 1830.2685 95.0159 -212915.2703 18093.9745 0.0000 0.0000 34618.6905 -155727.9105 299.6967 -190346.6011 -155633.3091 298.8815 -40.3781 -9.2985 562432.9021 -4.6774 -4.6330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7615000 WRITING VELOCITIES TO RESTART FILE AT STEP 7615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7616000 26.8548 41.1473 72.0652 41.147 -163.874 -33.2918 72.0653 -33.2913 -49.6888 GPRESSURE: 7616000 36.0729 124.866 103.912 29.4591 -60.9369 -8.51875 74.0877 3.36757 -68.5676 PRESSAVG: 7616000 3.7466 17.5159 4.75489 17.5159 -10.8169 40.2025 4.75485 40.2025 7.24763 GPRESSAVG: 7616000 3.73953 18.1494 4.45513 17.1012 -10.6719 40.2698 5.02764 40.4421 7.14141 TIMING: 7616000 CPU: 20032.8, 0.00259998/step Wall: 20032.8, 0.00259998/step, 1.72176 hours remaining, 213.328125 MB of memory in use. ENERGY: 7616000 629.2527 1852.4905 1837.7654 89.0213 -212481.7232 17986.0861 0.0000 0.0000 34465.3109 -155621.7962 298.3688 -190087.1071 -155523.4944 298.7027 -62.2361 -31.1439 563131.7032 0.0591 0.0697 LDB: ============= START OF LOAD BALANCING ============== 20036.9 LDB: ============== END OF LOAD BALANCING =============== 20036.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20036.9 LDB: ============= START OF LOAD BALANCING ============== 20037.2 LDB: Largest compute 5796 load 0.024986 is 20.8% of average load 0.120378 LDB: Average compute 0.001361 is 1.1% of average load 0.120378 LDB: TIME 20037.2 LOAD: AVG 0.120378 MAX 0.172051 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 20037.2 LOAD: AVG 0.120378 MAX 0.172051 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 20037.2 LOAD: AVG 0.120378 MAX 0.172051 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20037.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20037.2 PRESSURE: 7617000 230.635 0.728125 -26.0581 0.728246 -114.398 -75.7421 -26.0593 -75.7434 1.748 GPRESSURE: 7617000 214.034 16.8427 6.38502 -92.9874 -19.8889 -59.0633 -42.1622 -95.0459 30.0439 PRESSAVG: 7617000 -7.34716 -19.709 -2.04828 -19.7091 12.6101 27.9624 -2.0483 27.9623 0.252941 GPRESSAVG: 7617000 -7.24562 -19.9404 -2.15174 -19.7858 12.5947 28.0889 -1.80546 27.7244 0.183096 TIMING: 7617000 CPU: 20035.4, 0.00261209/step Wall: 20035.4, 0.00261209/step, 1.72906 hours remaining, 212.480469 MB of memory in use. ENERGY: 7617000 656.7007 1871.6023 1874.7291 103.8994 -213280.1334 18292.3811 0.0000 0.0000 34772.4626 -155708.3582 301.0279 -190480.8208 -155607.1592 299.3601 39.3283 74.7297 560944.7649 1.8386 1.8440 PRESSURE: 7618000 -260.354 2.85599 -83.805 2.85635 -111.612 -37.0437 -83.8048 -37.0439 -71.3492 GPRESSURE: 7618000 -249.283 35.8523 -3.55436 95.48 -13.3099 -31.115 -136.06 -54.3153 -72.7756 PRESSAVG: 7618000 -14.7372 1.94937 4.69746 1.94936 7.34305 24.8276 4.69742 24.8276 13.3968 GPRESSAVG: 7618000 -14.6254 1.77821 4.85951 2.33045 7.10022 24.969 4.68081 25.0328 13.4011 TIMING: 7618000 CPU: 20038, 0.00260006/step Wall: 20038, 0.00260006/step, 1.72037 hours remaining, 212.480469 MB of memory in use. ENERGY: 7618000 642.1055 1895.3802 1857.5921 106.5252 -212499.0825 17849.5103 0.0000 0.0000 34521.9737 -155625.9955 298.8594 -190147.9692 -155529.8554 299.0949 -147.7717 -111.7895 561038.0463 2.0009 1.9587 PRESSURE: 7619000 36.6672 -173.208 -192.295 -173.208 -32.2409 9.31772 -192.295 9.31874 -79.0908 GPRESSURE: 7619000 81.2537 -67.9658 -224.057 -171.395 19.2572 64.2552 -39.7572 -25.0761 -78.0544 PRESSAVG: 7619000 16.3549 -14.9299 -1.16392 -14.93 -7.96836 8.04275 -1.16392 8.04276 -10.9866 GPRESSAVG: 7619000 15.9623 -14.6703 -1.19131 -15.1576 -7.49603 8.08431 -0.990611 7.98149 -11.2553 TIMING: 7619000 CPU: 20040.6, 0.00260661/step Wall: 20040.6, 0.00260661/step, 1.72398 hours remaining, 212.480469 MB of memory in use. ENERGY: 7619000 631.1335 1925.8658 1793.2672 114.4716 -212269.4351 17856.0503 0.0000 0.0000 34663.1519 -155285.4948 300.0816 -189948.6467 -155199.6041 299.4826 -24.8881 7.4855 562736.2447 -0.8667 -0.9297 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7620000 WRITING COORDINATES TO RESTART FILE AT STEP 7620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7620000 -5.50085 107.201 34.7976 107.202 20.9018 3.1015 34.7972 3.10214 -200.578 GPRESSURE: 7620000 50.1684 69.2211 86.2337 119.644 50.0838 28.1545 -82.0093 -84.0973 -198.258 PRESSAVG: 7620000 24.9655 -3.81034 -36.1459 -3.81032 -5.5571 -27.1258 -36.1459 -27.1258 -27.9139 GPRESSAVG: 7620000 25.3769 -3.84169 -36.1402 -3.77065 -5.84772 -26.8971 -35.8913 -27.3956 -27.8336 TIMING: 7620000 CPU: 20043.2, 0.00262338/step Wall: 20043.2, 0.00262338/step, 1.73435 hours remaining, 212.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7620000 635.0081 1863.1631 1814.6720 106.7921 -212737.4180 18072.3050 0.0000 0.0000 34786.0919 -155459.3857 301.1459 -190245.4776 -155366.2723 299.7193 -61.7256 -32.6687 563156.8037 -2.8352 -2.7682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7620000 LDB: ============= START OF LOAD BALANCING ============== 20047.4 LDB: ============== END OF LOAD BALANCING =============== 20047.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20047.4 LDB: ============= START OF LOAD BALANCING ============== 20047.7 LDB: Largest compute 5797 load 0.023436 is 19.5% of average load 0.120375 LDB: Average compute 0.001359 is 1.1% of average load 0.120375 LDB: TIME 20047.7 LOAD: AVG 0.120375 MAX 0.174131 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 20047.7 LOAD: AVG 0.120375 MAX 0.174131 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: TIME 20047.7 LOAD: AVG 0.120375 MAX 0.174131 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20047.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20047.7 PRESSURE: 7621000 238.694 63.4581 -28.1788 63.459 36.2634 -65.049 -28.1803 -65.0502 -116.633 GPRESSURE: 7621000 215.707 57.3545 -61.9937 40.1702 82.6211 -28.9898 -53.2763 -82.7442 -39.8581 PRESSAVG: 7621000 3.97625 6.7165 -1.52843 6.71649 37.7274 36.8749 -1.52841 36.8749 -13.5638 GPRESSAVG: 7621000 3.53398 6.00684 -1.07728 7.1582 37.8325 36.5151 -1.40417 37.2968 -13.215 TIMING: 7621000 CPU: 20045.9, 0.00262433/step Wall: 20045.9, 0.00262433/step, 1.73425 hours remaining, 210.867188 MB of memory in use. ENERGY: 7621000 635.7530 1900.6710 1840.6777 100.7989 -212813.5334 18413.9066 0.0000 0.0000 34632.6977 -155289.0286 299.8179 -189921.7262 -155193.4716 300.8140 52.7749 86.1567 562988.1899 9.3800 9.3838 PRESSURE: 7622000 160.512 -44.1692 -78.5278 -44.1704 -73.9966 63.1162 -78.527 63.1158 -127.125 GPRESSURE: 7622000 134.081 -150.909 -107.321 36.4462 14.6653 2.55692 -57.4833 65.5767 -76.6074 PRESSAVG: 7622000 5.97212 -7.79819 -2.45284 -7.79823 2.53141 2.41505 -2.45287 2.41503 -10.9513 GPRESSAVG: 7622000 6.13951 -7.71864 -2.53946 -8.1684 2.54642 2.68616 -2.41131 2.47631 -11.2275 TIMING: 7622000 CPU: 20048.5, 0.00260587/step Wall: 20048.5, 0.00260587/step, 1.72132 hours remaining, 211.324219 MB of memory in use. ENERGY: 7622000 675.4638 1876.7477 1872.0469 115.1070 -212204.5578 17990.2415 0.0000 0.0000 34626.3088 -155048.6421 299.7626 -189674.9509 -154949.1831 301.3074 -13.5365 24.0464 561993.5218 -0.8159 -0.8472 PRESSURE: 7623000 23.5875 10.6625 52.0839 10.663 -228.337 88.3403 52.0825 88.3388 -205.043 GPRESSURE: 7623000 45.2236 94.894 103.372 -10.372 -186.764 190.426 11.7135 78.2763 -167.423 PRESSAVG: 7623000 6.68084 -1.22612 -14.1158 -1.22614 -28.9686 -14.1245 -14.1158 -14.1245 25.9466 GPRESSAVG: 7623000 6.63614 -0.63838 -14.337 -1.04219 -28.9893 -14.0692 -14.5413 -14.2706 25.9753 TIMING: 7623000 CPU: 20051.1, 0.00261094/step Wall: 20051.1, 0.00261094/step, 1.72395 hours remaining, 211.324219 MB of memory in use. ENERGY: 7623000 652.5370 1829.5225 1820.8594 100.8140 -212700.5223 18045.6721 0.0000 0.0000 34671.3319 -155579.7854 300.1524 -190251.1173 -155487.9618 300.2239 -136.5973 -102.9878 564020.1376 1.2196 1.2074 PRESSURE: 7624000 -36.1641 73.7727 49.5448 73.7743 224.667 -91.8708 49.545 -91.8715 74.707 GPRESSURE: 7624000 -8.00042 24.5448 61.4879 14.8138 262.59 -215.073 26.6161 -9.3664 114.458 PRESSAVG: 7624000 12.134 21.2015 -2.53106 21.2015 -18.7533 -23.7485 -2.53108 -23.7485 1.56461 GPRESSAVG: 7624000 12.4186 20.7197 -2.38555 21.2251 -18.6557 -23.8339 -2.17852 -23.4434 1.25128 TIMING: 7624000 CPU: 20053.7, 0.00261151/step Wall: 20053.7, 0.00261151/step, 1.7236 hours remaining, 211.324219 MB of memory in use. ENERGY: 7624000 634.8345 1912.6986 1843.5768 109.4032 -213040.7730 18214.5714 0.0000 0.0000 34701.1136 -155624.5749 300.4102 -190325.6885 -155529.9206 299.0998 87.7366 123.0158 560900.0537 -1.6849 -1.6620 LDB: ============= START OF LOAD BALANCING ============== 20057.8 LDB: ============== END OF LOAD BALANCING =============== 20057.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20057.8 LDB: ============= START OF LOAD BALANCING ============== 20058.1 LDB: Largest compute 5797 load 0.024131 is 20.1% of average load 0.120355 LDB: Average compute 0.001355 is 1.1% of average load 0.120355 LDB: TIME 20058.1 LOAD: AVG 0.120355 MAX 0.170711 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 20058.1 LOAD: AVG 0.120355 MAX 0.170711 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.434 MB LDB: TIME 20058.1 LOAD: AVG 0.120355 MAX 0.170711 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20058.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20058.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7625000 WRITING COORDINATES TO RESTART FILE AT STEP 7625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7625000 -3.03581 31.0007 -40.8187 31.0007 -157.866 65.5653 -40.8192 65.5653 198.616 GPRESSURE: 7625000 3.84551 22.2489 -79.3669 -35.7913 -98.9865 11.7763 -31.6182 187.999 218.351 PRESSAVG: 7625000 -2.95206 -8.37995 -15.8169 -8.37998 -1.89468 13.4137 -15.8168 13.4138 4.39989 GPRESSAVG: 7625000 -3.03377 -7.83298 -15.788 -8.56338 -2.11343 13.0443 -16.116 13.4963 4.70202 TIMING: 7625000 CPU: 20056.5, 0.00283788/step Wall: 20056.5, 0.00283788/step, 1.87221 hours remaining, 210.757812 MB of memory in use. ENERGY: 7625000 618.3879 1854.7426 1872.6190 121.0851 -213064.5086 18262.9869 0.0000 0.0000 34779.8681 -155554.8188 301.0920 -190334.6869 -155458.1456 300.1602 12.5715 41.0700 563184.2284 -0.1489 -0.1484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7625000 PRESSURE: 7626000 113.494 73.818 -7.01946 73.8175 -82.7172 -74.5209 -7.02062 -74.5217 114.03 GPRESSURE: 7626000 167.758 90.6877 -43.3729 51.3755 -116.895 -19.0501 57.175 -156.943 190.144 PRESSAVG: 7626000 26.2928 -7.88552 -9.5839 -7.88553 -38.4137 -6.37445 -9.58393 -6.37446 8.80535 GPRESSAVG: 7626000 25.9873 -7.61684 -9.28822 -7.49529 -38.0311 -6.03482 -9.6536 -6.5234 8.87157 TIMING: 7626000 CPU: 20059.1, 0.00260078/step Wall: 20059.1, 0.00260078/step, 1.71507 hours remaining, 210.757812 MB of memory in use. ENERGY: 7626000 611.2745 1790.5879 1857.8822 126.8761 -212720.0493 18164.2728 0.0000 0.0000 34550.3622 -155618.7935 299.1051 -190169.1557 -155524.8301 299.7738 48.2689 80.3358 563030.1701 -1.1052 -1.0574 PRESSURE: 7627000 -54.4013 125.87 53.1021 125.869 -166.238 -30.1674 53.1025 -30.1682 -34.7098 GPRESSURE: 7627000 -33.6952 77.6753 73.3049 39.4643 -132.832 -14.1951 102.073 -36.116 7.44895 PRESSAVG: 7627000 0.114558 -15.5239 10.7406 -15.5239 6.39524 -5.66428 10.7405 -5.66429 -12.7753 GPRESSAVG: 7627000 0.158472 -15.889 10.3363 -15.1934 6.10738 -5.70309 10.9404 -5.60009 -12.928 TIMING: 7627000 CPU: 20061.7, 0.00260633/step Wall: 20061.7, 0.00260633/step, 1.71801 hours remaining, 210.757812 MB of memory in use. ENERGY: 7627000 653.1755 1835.5416 1835.3521 103.1728 -213114.0671 18150.7553 0.0000 0.0000 34581.0334 -155955.0363 299.3707 -190536.0697 -155860.0010 298.6157 -85.1165 -53.0262 562972.1540 -2.0885 -2.2207 PRESSURE: 7628000 8.54765 -18.0078 58.6969 -18.0077 38.9292 68.9729 58.6972 68.9721 40.9725 GPRESSURE: 7628000 64.3215 -52.5352 72.2131 0.247542 51.0835 104.987 73.8196 40.2015 52.4916 PRESSAVG: 7628000 -12.4526 9.13353 -19.2044 9.13352 2.78916 13.8742 -19.2044 13.8742 24.5585 GPRESSAVG: 7628000 -12.3722 9.21451 -18.7239 8.57709 2.52613 14.0155 -19.5551 13.798 24.7687 TIMING: 7628000 CPU: 20064.3, 0.00260576/step Wall: 20064.3, 0.00260576/step, 1.71691 hours remaining, 210.757812 MB of memory in use. ENERGY: 7628000 633.1102 1876.6836 1808.3645 119.9861 -213303.1624 18362.2051 0.0000 0.0000 34402.4948 -156100.3180 297.8250 -190502.8129 -156004.4383 298.3516 29.4831 55.9655 562674.1361 4.9650 4.9742 LDB: ============= START OF LOAD BALANCING ============== 20068.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20068.5 LDB: =============== DONE WITH MIGRATION ================ 20068.5 LDB: ============= START OF LOAD BALANCING ============== 20068.8 LDB: Largest compute 5797 load 0.025902 is 21.5% of average load 0.120431 LDB: Average compute 0.001357 is 1.1% of average load 0.120431 LDB: TIME 20068.8 LOAD: AVG 0.120431 MAX 0.171447 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 20068.8 LOAD: AVG 0.120431 MAX 0.171447 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: TIME 20068.8 LOAD: AVG 0.120431 MAX 0.171447 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20068.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20068.8 PRESSURE: 7629000 -195.499 -39.7012 -55.0208 -39.6994 -190.265 -70.1038 -55.0214 -70.1036 -562.317 GPRESSURE: 7629000 -109.852 -8.43764 -30.0607 -25.0058 -175.887 -39.7899 -106.621 -110.12 -551.213 PRESSAVG: 7629000 2.85692 -2.23171 -6.16078 -2.23168 32.8548 1.55925 -6.16081 1.55923 -38.6634 GPRESSAVG: 7629000 2.2979 -2.37184 -6.57007 -2.22107 33.276 1.49835 -5.90122 1.81942 -38.552 TIMING: 7629000 CPU: 20067, 0.00261992/step Wall: 20067, 0.00261992/step, 1.72551 hours remaining, 210.554688 MB of memory in use. ENERGY: 7629000 638.3506 1870.5203 1842.3768 89.9257 -212813.2120 17775.5633 0.0000 0.0000 34702.0359 -155894.4395 300.4182 -190596.4754 -155796.7643 298.3815 -316.0272 -278.9842 561542.5551 -0.9839 -0.9927 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7630000 WRITING COORDINATES TO RESTART FILE AT STEP 7630000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7630000 -172.741 65.5857 23.0609 65.5851 -526.573 72.7506 23.0608 72.7513 -598.067 GPRESSURE: 7630000 -120.645 52.7297 -32.4873 110.723 -497.661 110.839 31.636 47.1232 -571.941 PRESSAVG: 7630000 16.7502 -5.56124 -19.3685 -5.56127 -3.38733 -4.315 -19.3685 -4.31498 -13.0217 GPRESSAVG: 7630000 16.6358 -5.65702 -19.3267 -5.73517 -3.30213 -4.32199 -19.711 -4.29494 -13.156 TIMING: 7630000 CPU: 20069.6, 0.00265757/step Wall: 20069.6, 0.00265757/step, 1.74957 hours remaining, 210.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7630000 634.7208 1897.1004 1843.5760 111.3174 -212512.9943 17565.0218 0.0000 0.0000 34403.9967 -156057.2613 297.8380 -190461.2580 -155965.9485 297.9466 -432.4602 -396.7489 562749.6776 0.1138 0.0592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7630000 WRITING VELOCITIES TO RESTART FILE AT STEP 7630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7631000 -30.4883 -76.1713 -156.01 -76.1717 65.709 -116.25 -156.01 -116.251 -11.8905 GPRESSURE: 7631000 -29.4179 -136.299 -80.5136 -50.7587 83.9419 -91.5217 -128.675 -108.37 68.0547 PRESSAVG: 7631000 5.4528 12.684 -1.64962 12.684 24.0963 29.9155 -1.64965 29.9155 -29.4325 GPRESSAVG: 7631000 5.78878 12.4496 -1.53021 12.9723 23.929 30.1108 -1.6067 29.5812 -29.3539 TIMING: 7631000 CPU: 20072.2, 0.00261294/step Wall: 20072.2, 0.00261294/step, 1.71946 hours remaining, 210.554688 MB of memory in use. ENERGY: 7631000 658.3740 1902.7244 1830.9975 104.5593 -212957.1504 18385.8282 0.0000 0.0000 34597.9295 -155476.7375 299.5169 -190074.6670 -155376.5826 299.3363 7.7768 40.8596 563998.2917 0.0388 0.1213 PRESSURE: 7632000 -128.134 64.4224 131.334 64.4228 357.064 -42.1218 131.334 -42.1204 -135.547 GPRESSURE: 7632000 -183.391 -19.5814 130.98 78.9008 395.793 -8.76005 133.46 -77.8658 -4.84734 PRESSAVG: 7632000 -7.95375 18.934 4.16857 18.934 13.7714 -27.6488 4.16858 -27.6488 -16.6321 GPRESSAVG: 7632000 -8.04528 18.907 4.29399 18.9167 13.8769 -27.9649 3.96961 -27.725 -16.3877 TIMING: 7632000 CPU: 20074.8, 0.00260072/step Wall: 20074.8, 0.00260072/step, 1.7107 hours remaining, 210.554688 MB of memory in use. ENERGY: 7632000 648.4630 1864.6067 1829.2585 101.2179 -212915.0177 18142.6486 0.0000 0.0000 34623.3856 -155705.4375 299.7373 -190328.8231 -155613.2689 299.3519 31.1273 69.1847 560365.3750 -3.6048 -3.5187 LDB: ============= START OF LOAD BALANCING ============== 20079 LDB: ============== END OF LOAD BALANCING =============== 20079 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20079 LDB: ============= START OF LOAD BALANCING ============== 20079.2 LDB: Largest compute 5797 load 0.026329 is 21.9% of average load 0.120310 LDB: Average compute 0.001363 is 1.1% of average load 0.120310 LDB: TIME 20079.3 LOAD: AVG 0.12031 MAX 0.172633 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 20079.3 LOAD: AVG 0.12031 MAX 0.172633 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.18 MB LDB: TIME 20079.3 LOAD: AVG 0.12031 MAX 0.172633 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20079.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20079.3 PRESSURE: 7633000 -85.905 -62.7516 100.631 -62.7518 -39.819 -29.3843 100.631 -29.3847 28.3209 GPRESSURE: 7633000 -75.1715 -27.6655 129.214 -108.427 30.7514 -84.0211 146.386 -30.5369 53.1761 PRESSAVG: 7633000 -42.8396 -2.36872 29.7642 -2.36874 28.2292 -13.7152 29.7642 -13.7152 24.6793 GPRESSAVG: 7633000 -42.6222 -2.06521 29.5211 -2.32291 28.3275 -13.5143 30.2621 -13.6007 24.5078 TIMING: 7633000 CPU: 20077.5, 0.002628/step Wall: 20077.5, 0.002628/step, 1.72791 hours remaining, 212.226562 MB of memory in use. ENERGY: 7633000 686.0845 1906.0217 1843.4336 108.1524 -213174.3782 18263.8184 0.0000 0.0000 34739.4532 -155627.4145 300.7421 -190366.8676 -155527.7915 298.9015 -32.4677 2.9187 563628.8206 3.3563 3.4044 PRESSURE: 7634000 -58.9243 -162.939 138.383 -162.938 -263.551 -76.8931 138.382 -76.8938 -94.6938 GPRESSURE: 7634000 -14.9903 -136.385 44.4053 -141.848 -263.079 -79.8266 170.831 -80.7113 -33.3328 PRESSAVG: 7634000 -19.3656 -26.5075 22.4619 -26.5075 5.21171 -6.00273 22.4619 -6.00267 19.29 GPRESSAVG: 7634000 -19.8007 -26.5125 22.4913 -26.8162 5.60334 -6.0025 22.5143 -6.06165 19.1748 TIMING: 7634000 CPU: 20080.1, 0.00260926/step Wall: 20080.1, 0.00260926/step, 1.71487 hours remaining, 212.429688 MB of memory in use. ENERGY: 7634000 630.4017 1893.0117 1828.2728 109.5933 -212746.2710 18016.2679 0.0000 0.0000 34489.6425 -155779.0810 298.5795 -190268.7236 -155681.3912 299.0470 -139.0564 -103.8007 562793.5138 1.7120 1.6592 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7635000 WRITING COORDINATES TO RESTART FILE AT STEP 7635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7635000 41.4692 -70.6511 103.314 -70.6497 -280.475 -48.6827 103.314 -48.6813 -56.4306 GPRESSURE: 7635000 102.187 -6.11332 75.97 -82.6583 -267.12 -161.569 177.652 -17.0791 -30.6359 PRESSAVG: 7635000 -7.13969 9.12095 -16.7228 9.1209 32.4204 -12.0478 -16.7228 -12.0478 -9.41407 GPRESSAVG: 7635000 -6.98089 9.2624 -17.0032 9.31489 32.1912 -11.7415 -16.7234 -11.8752 -9.43945 TIMING: 7635000 CPU: 20082.7, 0.00262401/step Wall: 20082.7, 0.00262401/step, 1.72383 hours remaining, 212.429688 MB of memory in use. ENERGY: 7635000 627.9421 1917.4710 1838.6588 111.7585 -213246.5807 18130.0351 0.0000 0.0000 34810.0825 -155810.6327 301.3536 -190620.7152 -155713.5243 298.8643 -98.4787 -65.1897 562717.0082 5.2889 5.2570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7635000 PRESSURE: 7636000 276.004 2.30774 111.378 2.30855 257.155 131.081 111.378 131.082 -77.9766 GPRESSURE: 7636000 279.461 -28.6572 176.795 4.71093 285.158 82.802 83.7381 88.506 -27.2083 PRESSAVG: 7636000 0.989359 -0.0688429 -38.675 -0.0688502 -8.76362 35.1474 -38.675 35.1474 11.6914 GPRESSAVG: 7636000 1.15888 -0.4949 -38.5729 0.151059 -8.76867 34.8385 -38.9536 35.1201 11.6346 TIMING: 7636000 CPU: 20085.3, 0.00260652/step Wall: 20085.3, 0.00260652/step, 1.71161 hours remaining, 212.429688 MB of memory in use. ENERGY: 7636000 652.5553 1899.2401 1879.8040 103.9368 -213224.6972 18512.6401 0.0000 0.0000 34634.2931 -155542.2278 299.8317 -190176.5209 -155449.7320 299.4163 151.7275 179.1368 562643.5896 1.3057 1.3416 LDB: ============= START OF LOAD BALANCING ============== 20089.4 LDB: ============== END OF LOAD BALANCING =============== 20089.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20089.5 LDB: ============= START OF LOAD BALANCING ============== 20089.7 LDB: Largest compute 5797 load 0.024665 is 20.5% of average load 0.120329 LDB: Average compute 0.001366 is 1.1% of average load 0.120329 LDB: TIME 20089.7 LOAD: AVG 0.120329 MAX 0.171269 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 20089.7 LOAD: AVG 0.120329 MAX 0.171269 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 20089.7 LOAD: AVG 0.120329 MAX 0.171269 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 20089.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20089.7 PRESSURE: 7637000 347.449 95.6389 -67.6395 95.6391 -63.3532 -20.8418 -67.6397 -20.8417 161.974 GPRESSURE: 7637000 364.056 31.1522 16.7867 128.805 -8.3497 48.7697 -78.1052 -43.2369 193.921 PRESSAVG: 7637000 -14.9852 18.0507 -9.59957 18.0507 -3.89133 18.3179 -9.59956 18.3179 -14.8541 GPRESSAVG: 7637000 -15.0929 18.8252 -9.6359 18.0496 -4.04568 18.6862 -9.39182 17.7441 -14.8241 TIMING: 7637000 CPU: 20087.9, 0.00261863/step Wall: 20087.9, 0.00261863/step, 1.71884 hours remaining, 211.527344 MB of memory in use. ENERGY: 7637000 625.9061 1895.3347 1847.1018 111.4351 -212995.0527 18319.4395 0.0000 0.0000 34539.0512 -155656.7844 299.0072 -190195.8356 -155576.1072 299.7034 148.6899 183.2089 562184.7493 -11.2435 -11.3209 PRESSURE: 7638000 215.038 101.48 9.36324 101.481 176.295 -116.304 9.36246 -116.304 65.3447 GPRESSURE: 7638000 250.311 107.082 4.1685 71.9207 221.507 -129.268 12.6978 -93.1152 87.5235 PRESSAVG: 7638000 2.77265 1.07499 1.74524 1.07496 -12.3508 17.806 1.74527 17.8059 17.346 GPRESSAVG: 7638000 2.2419 0.661311 2.04057 1.67993 -12.1218 17.9701 1.39306 18.2862 17.699 TIMING: 7638000 CPU: 20090.5, 0.00260988/step Wall: 20090.5, 0.00260988/step, 1.71237 hours remaining, 211.597656 MB of memory in use. ENERGY: 7638000 618.8294 1902.8902 1839.1347 99.5289 -212787.1567 18362.2820 0.0000 0.0000 34379.1004 -155585.3910 297.6225 -189964.4915 -155489.0519 299.2305 152.2261 186.4474 562967.6729 2.5893 2.6064 PRESSURE: 7639000 33.0944 57.1577 27.8989 57.157 175.381 -119.079 27.8988 -119.079 -331.662 GPRESSURE: 7639000 -5.88411 45.3203 120.136 80.7868 185.933 -73.3386 8.07413 -94.4202 -205.991 PRESSAVG: 7639000 9.26752 -0.629229 -27.1164 -0.629251 -9.68578 -9.80075 -27.1164 -9.80075 -2.42348 GPRESSAVG: 7639000 9.40161 -0.969358 -27.1882 -1.05014 -9.7359 -10.4173 -26.9158 -10.0454 -2.53919 TIMING: 7639000 CPU: 20093.1, 0.00260252/step Wall: 20093.1, 0.00260252/step, 1.70682 hours remaining, 211.597656 MB of memory in use. ENERGY: 7639000 651.1815 1866.7737 1846.4582 106.1898 -212728.8222 18039.7351 0.0000 0.0000 34675.3986 -155543.0853 300.1876 -190218.4839 -155449.2124 299.3553 -41.0621 -8.6473 563125.1058 -0.9472 -0.9578 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7640000 WRITING COORDINATES TO RESTART FILE AT STEP 7640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7640000 -30.0671 160.651 75.2052 160.652 -127.225 -74.8134 75.2049 -74.8108 91.5806 GPRESSURE: 7640000 -12.0361 139.182 110.91 122.943 -71.3786 -104.817 104.29 -67.7146 118.401 PRESSAVG: 7640000 6.93746 -12.3829 8.79346 -12.3828 18.2757 -18.5925 8.79345 -18.5925 -22.8766 GPRESSAVG: 7640000 6.89651 -12.1786 8.8333 -12.2439 18.1453 -18.9119 8.95893 -18.1643 -22.7324 TIMING: 7640000 CPU: 20095.8, 0.0026182/step Wall: 20095.8, 0.0026182/step, 1.71638 hours remaining, 211.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7640000 633.9150 1897.5866 1819.1936 108.3297 -212951.9572 18164.4637 0.0000 0.0000 34509.0580 -155819.4107 298.7476 -190328.4687 -155728.3343 299.1855 -21.9038 11.6622 562454.7902 0.7789 0.7698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7640000 LDB: ============= START OF LOAD BALANCING ============== 20099.9 LDB: ============== END OF LOAD BALANCING =============== 20099.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20099.9 LDB: ============= START OF LOAD BALANCING ============== 20100.2 LDB: Largest compute 5798 load 0.025365 is 21.1% of average load 0.120397 LDB: Average compute 0.001361 is 1.1% of average load 0.120397 LDB: TIME 20100.2 LOAD: AVG 0.120397 MAX 0.174335 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 20100.2 LOAD: AVG 0.120397 MAX 0.174335 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 20100.2 LOAD: AVG 0.120397 MAX 0.174335 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 20100.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20100.2 PRESSURE: 7641000 269.034 -8.13251 96.6814 -8.13142 41.6609 -71.8198 96.6812 -71.8199 -138.156 GPRESSURE: 7641000 279.233 -66.4859 7.39361 -7.50939 62.3098 -60.448 143.867 -55.9295 -67.7452 PRESSAVG: 7641000 -28.4152 24.149 10.7905 24.149 38.1644 26.1038 10.7905 26.1039 2.78978 GPRESSAVG: 7641000 -28.6768 24.3926 10.8197 23.4993 38.259 26.3765 10.7893 25.9779 2.87568 TIMING: 7641000 CPU: 20098.4, 0.00262077/step Wall: 20098.4, 0.00262077/step, 1.71734 hours remaining, 211.332031 MB of memory in use. ENERGY: 7641000 624.9359 1858.0405 1831.7540 102.9752 -213057.7870 18201.8518 0.0000 0.0000 34589.8167 -155848.4128 299.4467 -190438.2295 -155749.9817 298.5051 57.5127 91.2658 561621.3420 4.1796 4.1526 PRESSURE: 7642000 18.708 75.5447 193.991 75.5451 62.544 -64.7095 193.991 -64.7086 -105.401 GPRESSURE: 7642000 17.9893 125.783 198.82 106.891 83.9601 -48.2067 203.473 35.7567 -26.3086 PRESSAVG: 7642000 11.659 27.3801 11.9892 27.3801 -19.7745 0.235035 11.9893 0.235062 5.13194 GPRESSAVG: 7642000 11.7649 27.1979 11.5898 27.655 -20.1289 0.133476 12.3126 0.0020642 5.28874 TIMING: 7642000 CPU: 20101, 0.00260526/step Wall: 20101, 0.00260526/step, 1.70645 hours remaining, 211.332031 MB of memory in use. ENERGY: 7642000 655.7922 1908.6046 1853.2045 118.0522 -212928.9521 18201.2959 0.0000 0.0000 34549.6656 -155642.3371 299.0991 -190192.0027 -155555.1913 299.2369 -8.0497 25.2136 561769.5424 -0.9945 -1.0251 PRESSURE: 7643000 184.465 -25.7617 127.129 -25.7611 -36.2854 188.308 127.13 188.307 54.4765 GPRESSURE: 7643000 147.344 -41.8294 102.576 -31.7384 29.1406 100.88 100.314 197.365 132.415 PRESSAVG: 7643000 -24.4759 8.97855 -3.25278 8.97856 2.27606 41.9542 -3.25281 41.9542 27.4413 GPRESSAVG: 7643000 -24.2996 8.85425 -3.04007 9.42121 2.6306 41.7243 -3.56668 42.1233 26.8712 TIMING: 7643000 CPU: 20103.6, 0.00260007/step Wall: 20103.6, 0.00260007/step, 1.70232 hours remaining, 211.332031 MB of memory in use. ENERGY: 7643000 605.8825 1907.8557 1825.6595 109.5174 -212776.4613 18146.1628 0.0000 0.0000 34337.3352 -155844.0482 297.2609 -190181.3834 -155743.3067 299.0660 67.5520 102.9665 561556.6461 1.7472 1.7341 PRESSURE: 7644000 -249.644 135.686 -140.739 135.687 144.548 -313.367 -140.739 -313.368 142.294 GPRESSURE: 7644000 -169.261 108.449 -107.137 118.274 172.377 -318.089 -179.582 -288.264 132.927 PRESSAVG: 7644000 -18.6123 8.28126 3.48856 8.28126 -26.809 36.2909 3.48856 36.2909 68.2599 GPRESSAVG: 7644000 -18.7232 8.39013 3.50633 7.78214 -26.9681 36.2085 3.62135 36.3325 68.5153 TIMING: 7644000 CPU: 20106.2, 0.00259885/step Wall: 20106.2, 0.00259885/step, 1.7008 hours remaining, 211.332031 MB of memory in use. ENERGY: 7644000 627.9828 1906.7543 1830.8934 114.6290 -212814.7088 18051.5086 0.0000 0.0000 34383.6129 -155899.3279 297.6616 -190282.9408 -155806.5280 298.9756 12.3992 45.3477 562046.0649 7.6129 7.6080 LDB: ============= START OF LOAD BALANCING ============== 20110.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20110.3 LDB: =============== DONE WITH MIGRATION ================ 20110.3 LDB: ============= START OF LOAD BALANCING ============== 20110.6 LDB: Largest compute 5797 load 0.025449 is 21.1% of average load 0.120397 LDB: Average compute 0.001357 is 1.1% of average load 0.120397 LDB: TIME 20110.6 LOAD: AVG 0.120397 MAX 0.172867 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 20110.6 LOAD: AVG 0.120397 MAX 0.172867 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 20110.6 LOAD: AVG 0.120397 MAX 0.172867 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20110.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20110.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7645000 WRITING COORDINATES TO RESTART FILE AT STEP 7645000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7645000 184.399 -136.06 -52.682 -136.06 308.942 -54.1635 -52.6831 -54.1639 173.477 GPRESSURE: 7645000 259.842 -72.8876 -40.1097 -158.499 316.411 -94.302 -35.9796 17.1016 183.915 PRESSAVG: 7645000 -21.6407 12.2936 -36.3625 12.2936 -28.62 -2.56774 -36.3624 -2.56769 38.0061 GPRESSAVG: 7645000 -21.9379 12.1003 -35.9085 12.3966 -28.6265 -2.1829 -36.3986 -2.80275 38.0491 TIMING: 7645000 CPU: 20109, 0.00281405/step Wall: 20109, 0.00281405/step, 1.84086 hours remaining, 214.039062 MB of memory in use. ENERGY: 7645000 647.8179 1913.7566 1820.6468 110.5424 -213756.8013 18660.7820 0.0000 0.0000 34773.8191 -155829.4364 301.0396 -190603.2555 -155735.9182 299.0839 222.2724 253.3892 561593.4912 -4.0849 -4.1717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7645000 WRITING VELOCITIES TO RESTART FILE AT STEP 7645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7646000 125.846 -65.504 -100.723 -65.5041 -143.718 -114.424 -100.723 -114.425 69.2544 GPRESSURE: 7646000 169.118 -10.5724 -119.137 -22.4061 -152.433 -28.7581 -71.5882 -187.988 124.791 PRESSAVG: 7646000 11.2547 11.7735 26.1771 11.7735 6.17261 6.88519 26.1771 6.8852 -11.3304 GPRESSAVG: 7646000 11.2977 11.7091 25.8656 11.4487 6.00553 6.64833 26.385 7.01159 -11.2885 TIMING: 7646000 CPU: 20111.6, 0.00261103/step Wall: 20111.6, 0.00261103/step, 1.70733 hours remaining, 214.039062 MB of memory in use. ENERGY: 7646000 655.4597 1939.8855 1833.3934 116.2232 -213411.1817 18463.8467 0.0000 0.0000 34520.5490 -155881.8241 298.8470 -190402.3731 -155789.8462 298.9996 17.1273 47.1589 562208.6418 2.0323 2.0049 PRESSURE: 7647000 -197.936 46.4168 156.636 46.417 -76.6757 94.334 156.636 94.3338 -173.144 GPRESSURE: 7647000 -152.645 20.7178 104.888 -15.1847 -33.0674 79.8997 220.675 168.926 -163.965 PRESSAVG: 7647000 -0.344517 -10.5558 25.1417 -10.5558 -14.0659 -12.8118 25.1417 -12.8118 15.0806 GPRESSAVG: 7647000 -0.156303 -10.7957 25.142 -10.0652 -14.3045 -12.6546 24.9517 -13.0332 15.1992 TIMING: 7647000 CPU: 20114.2, 0.0026004/step Wall: 20114.2, 0.0026004/step, 1.69965 hours remaining, 214.238281 MB of memory in use. ENERGY: 7647000 624.2145 1853.4850 1836.5487 129.1016 -212912.3910 18098.8719 0.0000 0.0000 34560.1832 -155809.9860 299.1902 -190370.1692 -155716.6142 298.5788 -149.2519 -116.5593 564167.6188 0.2234 0.2461 PRESSURE: 7648000 17.3395 -177.322 180.664 -177.322 130.44 8.91118 180.664 8.91026 -384.914 GPRESSURE: 7648000 58.0152 -210.993 170.863 -154.028 152.479 -19.855 257.722 28.7888 -351.524 PRESSAVG: 7648000 37.8221 -1.27718 14.0467 -1.27718 14.4289 1.26767 14.0467 1.26765 -51.7757 GPRESSAVG: 7648000 37.6834 -1.40361 14.0561 -1.61648 14.5052 1.22651 13.9915 1.55121 -51.673 TIMING: 7648000 CPU: 20116.8, 0.00260182/step Wall: 20116.8, 0.00260182/step, 1.69985 hours remaining, 214.238281 MB of memory in use. ENERGY: 7648000 638.1869 1905.7233 1846.0379 111.1452 -213144.1140 18171.8516 0.0000 0.0000 34826.0205 -155645.1485 301.4915 -190471.1690 -155546.1070 299.1073 -79.0449 -47.0097 561919.3906 0.1584 0.1719 LDB: ============= START OF LOAD BALANCING ============== 20121 LDB: ============== END OF LOAD BALANCING =============== 20121 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20121 LDB: ============= START OF LOAD BALANCING ============== 20121.2 LDB: Largest compute 5798 load 0.025029 is 20.8% of average load 0.120464 LDB: Average compute 0.001365 is 1.1% of average load 0.120464 LDB: TIME 20121.2 LOAD: AVG 0.120464 MAX 0.170939 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.613 MB LDB: TIME 20121.2 LOAD: AVG 0.120464 MAX 0.170939 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.613 MB LDB: TIME 20121.2 LOAD: AVG 0.120464 MAX 0.170939 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.613 MB LDB: ============== END OF LOAD BALANCING =============== 20121.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20121.2 PRESSURE: 7649000 -133.008 -209.127 -33.8632 -209.126 -105.287 -70.0296 -33.8628 -70.0295 -239.069 GPRESSURE: 7649000 -102.89 -122.566 -9.31633 -155.731 -101.614 -116.047 5.54344 -71.3403 -170.345 PRESSAVG: 7649000 -16.0425 8.77085 -15.2377 8.77084 49.3441 43.5463 -15.2377 43.5464 -29.8375 GPRESSAVG: 7649000 -16.0624 8.90465 -14.9317 9.13945 49.5089 43.5061 -15.3202 43.1429 -29.7286 TIMING: 7649000 CPU: 20119.4, 0.00262069/step Wall: 20119.4, 0.00262069/step, 1.71145 hours remaining, 212.300781 MB of memory in use. ENERGY: 7649000 659.2662 1949.2646 1833.0322 111.1844 -213140.0912 18113.6751 0.0000 0.0000 34698.0520 -155775.6167 300.3837 -190473.6687 -155686.0727 298.8921 -159.1216 -124.9497 563430.4232 1.1547 1.2393 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7650000 WRITING COORDINATES TO RESTART FILE AT STEP 7650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7650000 -238.004 79.0473 -37.4579 79.0472 85.8235 71.1316 -37.4589 71.1335 -196.239 GPRESSURE: 7650000 -222.194 48.6703 -41.9737 70.5629 149.003 116.405 45.6782 50.2619 -175.848 PRESSAVG: 7650000 35.8966 16.2563 15.3657 16.2563 -15.2538 -15.9194 15.3657 -15.9194 -17.9379 GPRESSAVG: 7650000 36.0411 16.8218 14.9628 16.2171 -15.1646 -15.7295 16.0962 -15.9957 -18.1809 TIMING: 7650000 CPU: 20122, 0.00261958/step Wall: 20122, 0.00261958/step, 1.71001 hours remaining, 212.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7650000 661.9046 1907.0592 1839.7834 111.2218 -212888.4935 18057.2824 0.0000 0.0000 34582.3389 -155728.9033 299.3820 -190311.2421 -155627.2140 299.3581 -116.1398 -83.0129 562674.1495 0.9016 0.8985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7650000 PRESSURE: 7651000 42.829 187.973 -261.294 187.973 -203.786 3.79339 -261.294 3.79411 431.725 GPRESSURE: 7651000 57.3427 213.049 -262.745 171.853 -167.523 75.4921 -285.542 -82.8875 478.814 PRESSAVG: 7651000 -16.7812 15.5087 -35.7679 15.5087 8.50371 -24.8433 -35.7679 -24.8432 36.1854 GPRESSAVG: 7651000 -16.7962 15.0383 -35.6662 15.589 8.35455 -24.8246 -36.2151 -24.8808 36.3523 TIMING: 7651000 CPU: 20124.7, 0.00261074/step Wall: 20124.7, 0.00261074/step, 1.70351 hours remaining, 212.300781 MB of memory in use. ENERGY: 7651000 667.9121 1920.0944 1848.0839 100.3679 -213432.9163 18455.1148 0.0000 0.0000 34473.7720 -155967.5712 298.4421 -190441.3432 -155863.5606 299.4517 90.2561 122.8777 560751.2204 9.3026 9.3035 PRESSURE: 7652000 -305.908 -112.38 -25.3845 -112.379 -360.575 -50.4689 -25.384 -50.4697 -256.453 GPRESSURE: 7652000 -252.171 -65.3009 10.1794 -167.069 -288.029 -51.8341 -22.3514 -57.9838 -289.465 PRESSAVG: 7652000 -21.2085 -18.1337 -17.1151 -18.1337 -11.3874 20.673 -17.1151 20.6729 24.134 GPRESSAVG: 7652000 -21.2462 -17.9468 -17.0494 -17.9868 -11.3216 20.5691 -17.3889 20.6024 24.0014 TIMING: 7652000 CPU: 20127.3, 0.00260105/step Wall: 20127.3, 0.00260105/step, 1.69646 hours remaining, 212.300781 MB of memory in use. ENERGY: 7652000 660.4644 1931.8122 1834.4749 100.3171 -212486.9308 17724.3035 0.0000 0.0000 34527.6439 -155707.9149 298.9085 -190235.5587 -155616.5855 299.3987 -307.6456 -276.5548 563749.0019 -2.8206 -2.8555 LDB: ============= START OF LOAD BALANCING ============== 20131.4 LDB: ============== END OF LOAD BALANCING =============== 20131.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20131.4 LDB: ============= START OF LOAD BALANCING ============== 20131.7 LDB: Largest compute 5797 load 0.024115 is 20.0% of average load 0.120366 LDB: Average compute 0.001362 is 1.1% of average load 0.120366 LDB: TIME 20131.7 LOAD: AVG 0.120366 MAX 0.173154 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 20131.7 LOAD: AVG 0.120366 MAX 0.173154 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.355 MB LDB: TIME 20131.7 LOAD: AVG 0.120366 MAX 0.173154 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20131.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20131.7 PRESSURE: 7653000 -246.197 -188.071 27.3816 -188.07 -307.889 -59.1592 27.3827 -59.1588 18.5542 GPRESSURE: 7653000 -161.232 -165.506 14.8259 -153.551 -266.407 -35.313 4.92424 -11.775 -15.1204 PRESSAVG: 7653000 -14.8009 -40.0819 4.93299 -40.0819 12.0833 -12.6462 4.93297 -12.6462 8.53849 GPRESSAVG: 7653000 -14.6063 -40.1294 4.85045 -39.8566 11.8684 -12.1261 4.66814 -12.8363 8.66189 TIMING: 7653000 CPU: 20129.9, 0.00261884/step Wall: 20129.9, 0.00261884/step, 1.70734 hours remaining, 212.550781 MB of memory in use. ENERGY: 7653000 653.4018 1878.3219 1875.4694 105.1286 -212745.2937 17943.9526 0.0000 0.0000 34611.9761 -155677.0433 299.6385 -190289.0195 -155578.1337 299.0852 -178.5106 -147.5866 563251.2574 1.9403 1.9747 PRESSURE: 7654000 -405.308 25.7787 -17.7579 25.7786 141.641 63.2962 -17.7597 63.2961 36.6702 GPRESSURE: 7654000 -369.192 70.6769 68.7668 40.1951 175.875 67.7505 -4.96325 33.9963 61.5296 PRESSAVG: 7654000 -2.72783 -7.19909 0.357453 -7.19912 6.18659 25.8616 0.357434 25.8616 -4.36898 GPRESSAVG: 7654000 -2.70545 -7.17862 0.163388 -7.12622 6.60176 25.3261 0.647518 25.7668 -4.61978 TIMING: 7654000 CPU: 20132.5, 0.00260837/step Wall: 20132.5, 0.00260837/step, 1.69979 hours remaining, 212.750000 MB of memory in use. ENERGY: 7654000 654.9331 1914.3751 1829.6756 98.5893 -212628.1685 18034.8927 0.0000 0.0000 34492.2911 -155603.4116 298.6024 -190095.7028 -155507.0012 299.8069 -75.6656 -43.9290 563130.1572 -0.3034 -0.2412 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7655000 WRITING COORDINATES TO RESTART FILE AT STEP 7655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7655000 79.7054 -86.4692 -36.1133 -86.4701 31.1404 -36.907 -36.1143 -36.9081 -36.1249 GPRESSURE: 7655000 55.9051 -73.5104 -70.4647 -95.8961 75.1207 25.7999 -47.1529 -3.3355 36.3025 PRESSAVG: 7655000 -28.9279 6.03484 8.51219 6.03487 37.2956 -12.6988 8.51221 -12.6988 3.84633 GPRESSAVG: 7655000 -29.0904 5.81893 8.58747 6.07759 36.8844 -12.7674 8.46086 -12.2369 4.20322 TIMING: 7655000 CPU: 20135.1, 0.00262414/step Wall: 20135.1, 0.00262414/step, 1.70934 hours remaining, 213.132812 MB of memory in use. ENERGY: 7655000 630.2658 1898.1718 1830.3282 107.6749 -212751.7917 18147.8025 0.0000 0.0000 34737.9867 -155399.5617 300.7294 -190137.5485 -155307.2707 299.6512 24.9070 55.7761 562556.8487 4.0713 3.9991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7655000 PRESSURE: 7656000 113.993 15.9717 44.9977 15.9715 25.6253 -165.487 44.998 -165.487 -12.0962 GPRESSURE: 7656000 216.613 -51.6358 69.7284 36.5504 35.0288 -143.806 55.9072 -242.145 -22.8502 PRESSAVG: 7656000 -11.5547 1.45862 9.4664 1.45862 12.8257 -12.914 9.46638 -12.9141 10.9256 GPRESSAVG: 7656000 -11.42 1.88593 9.851 1.77501 12.764 -12.7341 9.55337 -13.1539 10.6529 TIMING: 7656000 CPU: 20137.7, 0.00261155/step Wall: 20137.7, 0.00261155/step, 1.70041 hours remaining, 213.132812 MB of memory in use. ENERGY: 7656000 653.9773 1927.0569 1834.5648 105.5903 -212827.2727 18049.7378 0.0000 0.0000 34711.0841 -155545.2615 300.4965 -190256.3456 -155449.4632 299.6170 42.5074 76.2639 563466.3825 4.0655 3.9990 LDB: ============= START OF LOAD BALANCING ============== 20141.9 LDB: ============== END OF LOAD BALANCING =============== 20141.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20141.9 LDB: ============= START OF LOAD BALANCING ============== 20142.1 LDB: Largest compute 5797 load 0.024400 is 20.3% of average load 0.120392 LDB: Average compute 0.001358 is 1.1% of average load 0.120392 LDB: TIME 20142.1 LOAD: AVG 0.120392 MAX 0.177916 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 20142.1 LOAD: AVG 0.120392 MAX 0.177916 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 20142.1 LOAD: AVG 0.120392 MAX 0.177916 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20142.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20142.1 PRESSURE: 7657000 -357.569 128.321 -245.572 128.32 41.2084 -65.179 -245.572 -65.1779 -274.907 GPRESSURE: 7657000 -286.29 121.372 -208.088 133.423 20.5547 -84.82 -310.643 -27.3499 -227.449 PRESSAVG: 7657000 -31.0706 12.1702 -8.72712 12.1702 5.89679 -43.4079 -8.72714 -43.4079 18.288 GPRESSAVG: 7657000 -31.2068 11.747 -8.68269 12.0732 6.19993 -43.4038 -9.06093 -43.2466 18.2818 TIMING: 7657000 CPU: 20140.3, 0.00262302/step Wall: 20140.3, 0.00262302/step, 1.70715 hours remaining, 211.765625 MB of memory in use. ENERGY: 7657000 658.7590 1844.7716 1870.7846 120.9210 -212431.7868 17843.6097 0.0000 0.0000 34650.6677 -155442.2731 299.9735 -190092.9409 -155338.4202 300.3417 -197.0893 -164.3947 562415.7566 -2.2953 -2.2417 PRESSURE: 7658000 -137.176 -66.6264 -63.1512 -66.6278 82.7701 62.2284 -63.1516 62.2283 56.4016 GPRESSURE: 7658000 -49.9 -20.9534 -74.0409 -49.6554 123.824 33.2702 -21.0774 83.866 26.3106 PRESSAVG: 7658000 13.9584 6.39345 0.364653 6.39348 49.9538 4.25751 0.364695 4.25746 -46.7661 GPRESSAVG: 7658000 14.2111 6.70258 -0.360861 5.99778 49.5431 3.6308 0.778263 4.49844 -46.575 TIMING: 7658000 CPU: 20142.9, 0.00260618/step Wall: 20142.9, 0.00260618/step, 1.69547 hours remaining, 211.765625 MB of memory in use. ENERGY: 7658000 615.9684 1883.3464 1820.6652 107.9330 -212643.6902 18206.9688 0.0000 0.0000 34575.9509 -155432.8574 299.3267 -190008.8084 -155336.2836 300.0638 0.6654 33.4114 562849.6010 5.7154 5.7264 PRESSURE: 7659000 89.2923 -11.0719 -2.31615 -11.0727 -35.1872 -70.6289 -2.31715 -70.6285 -323.333 GPRESSURE: 7659000 94.2268 -0.735279 -14.8347 -28.2513 23.7305 -97.5604 17.325 12.0827 -289.581 PRESSAVG: 7659000 1.61431 -17.2605 6.05564 -17.2605 -20.3333 3.85574 6.0556 3.85575 14.3981 GPRESSAVG: 7659000 1.19246 -17.1476 6.24716 -17.1439 -20.0881 4.1275 6.26398 3.74762 14.3632 TIMING: 7659000 CPU: 20145.6, 0.00260474/step Wall: 20145.6, 0.00260474/step, 1.69381 hours remaining, 211.765625 MB of memory in use. ENERGY: 7659000 664.4618 1919.1640 1802.6605 107.2047 -212773.5717 18074.0594 0.0000 0.0000 34643.3791 -155562.6423 299.9104 -190206.0214 -155469.0841 299.9755 -89.7427 -57.2079 564241.7521 -1.4403 -1.5108 PRESSURE: 7660000 293.669 5.75159 82.2934 5.75148 68.8428 90.439 82.2931 90.4383 -252.948 GPRESSURE: 7660000 294.06 37.0724 47.6161 6.18293 155.827 18.6696 104.601 89.5727 -238.793 PRESSAVG: 7660000 4.33094 -4.85285 -29.7984 -4.85287 -2.09109 -26.7001 -29.7984 -26.7001 -2.54721 GPRESSAVG: 7660000 4.75219 -4.76969 -29.9285 -5.03 -2.23984 -26.4334 -29.739 -26.9411 -2.81765 TIMING: 7660000 CPU: 20148.2, 0.00261071/step Wall: 20148.2, 0.00261071/step, 1.69696 hours remaining, 211.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7660000 635.2328 1880.2250 1812.3530 98.8030 -212482.5129 18122.6991 0.0000 0.0000 34319.1230 -155614.0769 297.1033 -189933.1999 -155531.1838 299.4082 36.5213 70.3649 563338.0873 -0.1025 -0.1018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7660000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7660000 WRITING COORDINATES TO RESTART FILE AT STEP 7660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20152.4 LDB: ============== END OF LOAD BALANCING =============== 20152.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20152.4 LDB: ============= START OF LOAD BALANCING ============== 20152.7 LDB: Largest compute 5797 load 0.023074 is 19.2% of average load 0.120349 LDB: Average compute 0.001355 is 1.1% of average load 0.120349 LDB: TIME 20152.7 LOAD: AVG 0.120349 MAX 0.173934 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.699 MB LDB: TIME 20152.7 LOAD: AVG 0.120349 MAX 0.173934 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.773 MB LDB: TIME 20152.7 LOAD: AVG 0.120349 MAX 0.173934 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20152.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20152.7 PRESSURE: 7661000 -6.18693 93.1842 -55.0835 93.1837 205.5 -53.4301 -55.0838 -53.4291 87.2979 GPRESSURE: 7661000 52.8913 72.7778 -56.3748 86.3835 231.515 -49.7211 24.3801 -9.52786 97.9129 PRESSAVG: 7661000 -15.1546 -10.4321 -8.48949 -10.4321 19.7916 -6.52252 -8.48951 -6.52255 18.774 GPRESSAVG: 7661000 -15.1605 -10.8623 -8.11298 -9.91302 19.9096 -6.63923 -8.68953 -6.53675 18.8297 TIMING: 7661000 CPU: 20150.9, 0.00273466/step Wall: 20150.9, 0.00273466/step, 1.77677 hours remaining, 211.253906 MB of memory in use. ENERGY: 7661000 642.3010 1903.4261 1836.5210 104.8342 -212770.1698 18104.7247 0.0000 0.0000 34501.7077 -155676.6552 298.6839 -190178.3629 -155580.5269 299.0637 95.5371 127.4397 560802.4369 7.8037 7.8596 PRESSURE: 7662000 -54.2043 67.826 -154.797 67.8261 107.734 -95.6626 -154.796 -95.6634 -107.409 GPRESSURE: 7662000 10.4139 63.0864 -232.69 79.8366 123.432 -63.3592 -173.363 -133.675 -90.0962 PRESSAVG: 7662000 -5.52269 6.51536 6.89244 6.51537 39.0177 -17.2636 6.89244 -17.2636 -29.0199 GPRESSAVG: 7662000 -5.50611 6.56012 6.76895 6.32951 38.9436 -17.2765 6.56678 -17.2882 -28.9194 TIMING: 7662000 CPU: 20153.5, 0.00260129/step Wall: 20153.5, 0.00260129/step, 1.68939 hours remaining, 211.253906 MB of memory in use. ENERGY: 7662000 632.1217 1878.4039 1836.6582 119.9417 -213041.4005 18168.3286 0.0000 0.0000 34816.8669 -155589.0795 301.4123 -190405.9464 -155491.6784 299.3031 -17.9595 14.5833 562736.4949 1.4917 1.5060 PRESSURE: 7663000 -122.364 -126.365 -56.0035 -126.365 -72.9882 149.479 -56.0038 149.479 -144.699 GPRESSURE: 7663000 -5.51953 6.69971 -62.0226 -169.364 -87.4295 156.884 48.3599 121.76 -146.026 PRESSAVG: 7663000 2.71971 -9.95109 8.06649 -9.95105 -11.8391 31.5103 8.06649 31.5103 12.7959 GPRESSAVG: 7663000 2.74586 -10.0731 8.3128 -9.92827 -11.5883 31.6345 8.77091 31.3379 12.5473 TIMING: 7663000 CPU: 20156.1, 0.00261096/step Wall: 20156.1, 0.00261096/step, 1.69495 hours remaining, 211.253906 MB of memory in use. ENERGY: 7663000 660.2789 1905.8336 1836.0302 116.9954 -213100.5796 18159.5374 0.0000 0.0000 34736.9239 -155684.9801 300.7202 -190421.9041 -155598.6486 299.8269 -113.3507 -79.6585 561692.8185 1.2255 1.2349 PRESSURE: 7664000 139.194 -73.8551 51.9269 -73.8557 66.5355 -49.9345 51.9269 -49.9345 191.633 GPRESSURE: 7664000 182.864 -9.45544 174.8 -91.6465 67.6772 -48.4767 25.8206 35.6139 232.319 PRESSAVG: 7664000 24.5489 -28.9514 8.9765 -28.9514 -28.8625 15.4703 8.9765 15.4703 16.0168 GPRESSAVG: 7664000 24.7755 -29.0557 8.87739 -28.9176 -28.9143 15.0401 8.82148 15.4478 16.0486 TIMING: 7664000 CPU: 20158.7, 0.00261466/step Wall: 20158.7, 0.00261466/step, 1.69662 hours remaining, 211.253906 MB of memory in use. ENERGY: 7664000 631.1906 1865.8315 1832.4798 107.2774 -213018.3491 18500.6618 0.0000 0.0000 34550.0265 -155530.8815 299.1022 -190080.9080 -155438.9807 299.5286 132.4542 160.9535 563703.8892 3.9011 3.9699 LDB: ============= START OF LOAD BALANCING ============== 20162.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20162.9 LDB: =============== DONE WITH MIGRATION ================ 20162.9 LDB: ============= START OF LOAD BALANCING ============== 20163.1 LDB: Largest compute 5797 load 0.023277 is 19.3% of average load 0.120335 LDB: Average compute 0.001358 is 1.1% of average load 0.120335 LDB: TIME 20163.1 LOAD: AVG 0.120335 MAX 0.175488 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.797 MB LDB: TIME 20163.1 LOAD: AVG 0.120335 MAX 0.175488 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.816 MB LDB: TIME 20163.1 LOAD: AVG 0.120335 MAX 0.175488 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20163.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20163.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7665000 WRITING COORDINATES TO RESTART FILE AT STEP 7665000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7665000 -144.419 -7.03629 110.407 -7.03725 -150.918 7.15789 110.407 7.15935 97.3142 GPRESSURE: 7665000 -85.4407 2.93644 128.339 -23.2719 -139.222 69.4218 103.752 -64.0717 131.231 PRESSAVG: 7665000 -10.006 11.5738 -10.3314 11.5738 63.5616 24.2448 -10.3314 24.2448 -35.3956 GPRESSAVG: 7665000 -10.0141 11.3765 -10.4023 11.5156 63.6245 24.2402 -10.9626 24.5549 -35.5434 TIMING: 7665000 CPU: 20161.6, 0.0028871/step Wall: 20161.6, 0.0028871/step, 1.87261 hours remaining, 211.843750 MB of memory in use. ENERGY: 7665000 632.8903 1871.1704 1849.2905 109.6893 -212583.4748 18050.4074 0.0000 0.0000 34612.9401 -155457.0867 299.6469 -190070.0268 -155358.6799 299.8244 -66.0077 -31.1436 563167.8725 6.0533 6.0223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7665000 WRITING VELOCITIES TO RESTART FILE AT STEP 7665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7666000 -276.311 -31.674 127.295 -31.6739 -259.297 233.621 127.294 233.621 -207.273 GPRESSURE: 7666000 -285.965 -146.411 79.5685 -22.2735 -207.365 161.212 192.132 269.299 -149.822 PRESSAVG: 7666000 -3.16928 25.9821 15.689 25.9821 -16.8479 20.8363 15.689 20.8362 16.7938 GPRESSAVG: 7666000 -3.14659 26.1536 16.2649 25.5796 -17.1221 21.073 15.6421 20.5624 16.8082 TIMING: 7666000 CPU: 20164.2, 0.00262122/step Wall: 20164.2, 0.00262122/step, 1.69943 hours remaining, 211.843750 MB of memory in use. ENERGY: 7666000 634.0473 1901.4559 1844.0807 103.7032 -212417.3300 17835.0209 0.0000 0.0000 34582.9786 -155516.0434 299.3875 -190099.0220 -155427.6413 299.8912 -247.6270 -214.3840 563832.2753 -1.0745 -1.1535 PRESSURE: 7667000 264.69 101.361 -54.4425 101.362 -90.528 3.2559 -54.4426 3.25621 56.6026 GPRESSURE: 7667000 269.705 150.687 -35.7368 58.6327 -34.0537 10.6391 -107.437 104.668 99.9434 PRESSAVG: 7667000 -0.168798 4.43824 -4.43705 4.43822 18.494 1.99724 -4.43705 1.99728 -2.42988 GPRESSAVG: 7667000 -0.304794 4.62191 -5.18517 4.52444 18.4269 1.82798 -4.19123 2.05785 -2.38755 TIMING: 7667000 CPU: 20166.9, 0.00261698/step Wall: 20166.9, 0.00261698/step, 1.69595 hours remaining, 211.843750 MB of memory in use. ENERGY: 7667000 679.3991 1868.2693 1874.8083 111.8916 -213171.6492 18488.1380 0.0000 0.0000 34737.1648 -155411.9781 300.7223 -190149.1429 -155314.3143 299.8763 76.9215 111.8650 563361.2393 5.2985 5.2449 PRESSURE: 7668000 -42.2537 -170.066 -30.0598 -170.065 228.585 -70.2994 -30.0587 -70.2991 85.8826 GPRESSURE: 7668000 -16.2911 -160.608 24.8197 -89.5932 249.919 -137.12 -91.2329 -54.8968 137.813 PRESSAVG: 7668000 6.78316 6.14331 4.8892 6.14328 -10.1679 -7.36717 4.88918 -7.36715 3.31262 GPRESSAVG: 7668000 6.6636 6.53103 4.90123 6.16933 -10.1859 -7.47306 5.04978 -7.43729 3.59371 TIMING: 7668000 CPU: 20169.5, 0.00260669/step Wall: 20169.5, 0.00260669/step, 1.68856 hours remaining, 211.843750 MB of memory in use. ENERGY: 7668000 641.1653 1859.9172 1866.2977 121.2163 -213346.7579 18447.9833 0.0000 0.0000 34696.4142 -155713.7639 300.3695 -190410.1780 -155610.5571 299.7778 90.7379 123.8136 561713.2153 -0.0240 0.0238 LDB: ============= START OF LOAD BALANCING ============== 20173.6 LDB: ============== END OF LOAD BALANCING =============== 20173.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20173.6 LDB: ============= START OF LOAD BALANCING ============== 20173.9 LDB: Largest compute 5797 load 0.024825 is 20.6% of average load 0.120324 LDB: Average compute 0.001361 is 1.1% of average load 0.120324 LDB: TIME 20173.9 LOAD: AVG 0.120324 MAX 0.174674 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.809 MB LDB: TIME 20173.9 LOAD: AVG 0.120324 MAX 0.174674 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: TIME 20173.9 LOAD: AVG 0.120324 MAX 0.174674 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: ============== END OF LOAD BALANCING =============== 20173.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20173.9 PRESSURE: 7669000 34.2884 -51.1854 -137.124 -51.1868 -70.657 23.3595 -137.123 23.3593 43.8478 GPRESSURE: 7669000 132.702 19.6117 -109.821 -25.605 -79.5264 -16.3942 -116.789 35.8899 54.8979 PRESSAVG: 7669000 6.74916 9.50347 -5.00723 9.50345 -28.4308 -2.48088 -5.00723 -2.48087 30.5021 GPRESSAVG: 7669000 7.17056 9.374 -5.13359 9.41966 -28.5476 -2.40187 -4.80374 -2.13271 30.1688 TIMING: 7669000 CPU: 20172.1, 0.00262722/step Wall: 20172.1, 0.00262722/step, 1.70113 hours remaining, 210.550781 MB of memory in use. ENERGY: 7669000 632.5420 1890.5924 1830.0047 110.5034 -213077.8720 18290.7539 0.0000 0.0000 34568.9577 -155754.5180 299.2661 -190323.4757 -155652.8800 298.9701 2.4930 36.0244 561591.1061 2.9401 2.9306 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7670000 WRITING COORDINATES TO RESTART FILE AT STEP 7670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7670000 -74.408 -46.1962 81.1486 -46.1962 -40.833 -46.1007 81.149 -46.0993 -36.3916 GPRESSURE: 7670000 -71.8732 -47.573 91.3173 37.572 8.1424 71.5487 25.5393 -50.078 16.2925 PRESSAVG: 7670000 -1.98087 -15.6151 12.4998 -15.6151 -25.62 -23.8685 12.4999 -23.8685 36.9701 GPRESSAVG: 7670000 -2.28844 -15.7625 12.8234 -15.322 -25.4178 -23.4006 12.3137 -24.5494 36.8791 TIMING: 7670000 CPU: 20174.7, 0.00262808/step Wall: 20174.7, 0.00262808/step, 1.70095 hours remaining, 210.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7670000 616.2283 1877.5630 1868.8076 122.5090 -213000.3851 18323.4635 0.0000 0.0000 34683.6721 -155508.1415 300.2592 -190191.8136 -155409.8436 299.0737 -50.5442 -15.8127 564654.4020 3.1231 3.0576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7670000 PRESSURE: 7671000 -42.2399 180.151 129.066 180.151 -122.515 72.6303 129.067 72.6292 -248.564 GPRESSURE: 7671000 37.0792 153.285 136.526 121.786 -129.074 133.811 80.0102 47.7427 -218.095 PRESSAVG: 7671000 18.0234 -4.31878 12.846 -4.31881 -31.1507 9.62514 12.846 9.62515 23.7047 GPRESSAVG: 7671000 18.325 -4.31614 12.4955 -4.44428 -31.3187 9.51792 12.6561 9.74075 23.6666 TIMING: 7671000 CPU: 20177.3, 0.00261138/step Wall: 20177.3, 0.00261138/step, 1.68942 hours remaining, 210.753906 MB of memory in use. ENERGY: 7671000 647.7436 1830.6223 1844.8234 96.5445 -212737.0341 18067.1761 0.0000 0.0000 34578.9695 -155671.1546 299.3528 -190250.1241 -155572.4172 299.3990 -137.7728 -103.3631 563376.1719 3.5258 3.5576 PRESSURE: 7672000 23.1085 -106.747 116.678 -106.747 -119.84 62.1984 116.678 62.1995 -51.3693 GPRESSURE: 7672000 96.0782 -98.2516 14.3444 -69.9971 -108.012 107.788 126.38 21.9554 -36.1488 PRESSAVG: 7672000 -8.63904 1.62499 -14.099 1.62495 7.10988 13.2427 -14.099 13.2428 12.6008 GPRESSAVG: 7672000 -8.65353 1.32635 -13.6075 1.47765 7.27843 13.1996 -13.7399 13.2854 12.5314 TIMING: 7672000 CPU: 20179.9, 0.00261344/step Wall: 20179.9, 0.00261344/step, 1.69002 hours remaining, 210.753906 MB of memory in use. ENERGY: 7672000 660.2070 1913.0280 1843.9254 109.2141 -212987.5435 18132.5951 0.0000 0.0000 34708.0662 -155620.5077 300.4704 -190328.5739 -155523.1264 298.9399 -49.3668 -16.0276 561576.2562 3.6905 3.7188 LDB: ============= START OF LOAD BALANCING ============== 20184.1 LDB: ============== END OF LOAD BALANCING =============== 20184.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20184.1 LDB: ============= START OF LOAD BALANCING ============== 20184.3 LDB: Largest compute 5797 load 0.025157 is 20.9% of average load 0.120489 LDB: Average compute 0.001358 is 1.1% of average load 0.120489 LDB: TIME 20184.4 LOAD: AVG 0.120489 MAX 0.17399 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211 MB LDB: TIME 20184.4 LOAD: AVG 0.120489 MAX 0.17399 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 20184.4 LOAD: AVG 0.120489 MAX 0.17399 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20184.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20184.4 PRESSURE: 7673000 -53.7906 -0.306836 -0.203008 -0.306135 -58.6572 60.189 -0.203097 60.1884 -284.402 GPRESSURE: 7673000 27.7674 -43.3615 -47.7007 -21.8765 -73.6796 71.2683 68.2027 105.615 -249.379 PRESSAVG: 7673000 7.89566 -37.7047 -15.5923 -37.7047 8.82454 5.77661 -15.5922 5.77663 -6.37282 GPRESSAVG: 7673000 7.61442 -37.6875 -15.8144 -37.3929 8.75557 5.7563 -15.646 5.72858 -6.14727 TIMING: 7673000 CPU: 20182.6, 0.00262663/step Wall: 20182.6, 0.00262663/step, 1.69783 hours remaining, 210.246094 MB of memory in use. ENERGY: 7673000 628.3486 1961.2223 1844.2322 104.4196 -212503.6926 17689.3037 0.0000 0.0000 34557.8009 -155718.3653 299.1695 -190276.1662 -155615.1055 299.6202 -132.2834 -98.4303 562311.0529 3.4491 3.4076 PRESSURE: 7674000 -205.753 95.8306 -46.1922 95.8308 -206.637 29.529 -46.1912 29.5291 -182.736 GPRESSURE: 7674000 -145.959 75.45 4.98231 87.476 -162.277 80.2218 -72.4948 91.3871 -199.483 PRESSAVG: 7674000 12.66 -12.0154 -30.1983 -12.0154 -29.264 24.6605 -30.1983 24.6605 16.0189 GPRESSAVG: 7674000 12.8682 -11.8036 -29.8532 -12.4723 -29.563 24.4778 -30.3851 25.0532 15.8479 TIMING: 7674000 CPU: 20185.2, 0.00260762/step Wall: 20185.2, 0.00260762/step, 1.68481 hours remaining, 210.246094 MB of memory in use. ENERGY: 7674000 672.1167 1867.4434 1867.0262 106.2490 -212557.5266 17899.2232 0.0000 0.0000 34584.8413 -155560.6267 299.4036 -190145.4680 -155462.9699 299.1483 -198.3755 -169.2397 563248.9598 -0.1950 -0.2823 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7675000 WRITING COORDINATES TO RESTART FILE AT STEP 7675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7675000 -64.4232 -107.881 -37.8529 -107.881 -151.941 5.69333 -37.8525 5.69177 -186.212 GPRESSURE: 7675000 2.7542 -77.9009 46.0676 -100.167 -176.739 34.4993 -108.85 -102.176 -132.132 PRESSAVG: 7675000 -24.4777 -18.4279 38.6532 -18.4279 -3.27535 0.900677 38.6532 0.900673 5.37952 GPRESSAVG: 7675000 -24.7561 -18.4323 38.5741 -18.162 -3.28154 1.03791 38.8015 0.739312 5.76596 TIMING: 7675000 CPU: 20187.9, 0.0027429/step Wall: 20187.9, 0.0027429/step, 1.77145 hours remaining, 210.246094 MB of memory in use. ENERGY: 7675000 624.3913 1913.5511 1817.0904 99.8689 -212462.4757 17862.3591 0.0000 0.0000 34701.1588 -155444.0561 300.4106 -190145.2149 -155345.1858 299.9672 -134.1922 -102.0392 564025.6281 -7.4578 -7.4239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7675000 PRESSURE: 7676000 -30.4088 -47.8013 -34.5504 -47.7992 -61.779 -70.1325 -34.5496 -70.1322 211.639 GPRESSURE: 7676000 45.2294 -40.8518 -44.8194 -46.379 -46.1726 -44.4208 -60.3964 -68.6887 209.266 PRESSAVG: 7676000 9.74957 0.373043 18.2989 0.372987 -7.76893 17.9113 18.2989 17.9114 4.73279 GPRESSAVG: 7676000 9.77029 0.330533 17.8235 0.668588 -7.72162 18.0417 18.0649 18.2513 4.70379 TIMING: 7676000 CPU: 20190.5, 0.00260348/step Wall: 20190.5, 0.00260348/step, 1.68069 hours remaining, 210.246094 MB of memory in use. ENERGY: 7676000 624.5953 1885.8693 1860.0385 98.8100 -212730.7470 18160.5941 0.0000 0.0000 34608.5093 -155492.3304 299.6085 -190100.8397 -155392.9503 299.4702 39.8172 69.4408 561941.7024 2.2378 2.2508 LDB: ============= START OF LOAD BALANCING ============== 20194.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20194.7 LDB: =============== DONE WITH MIGRATION ================ 20194.7 LDB: ============= START OF LOAD BALANCING ============== 20194.9 LDB: Largest compute 5797 load 0.024813 is 20.6% of average load 0.120308 LDB: Average compute 0.001357 is 1.1% of average load 0.120308 LDB: TIME 20194.9 LOAD: AVG 0.120308 MAX 0.170463 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 20194.9 LOAD: AVG 0.120308 MAX 0.170463 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 20194.9 LOAD: AVG 0.120308 MAX 0.170463 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: ============== END OF LOAD BALANCING =============== 20194.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20194.9 PRESSURE: 7677000 -330.576 110.553 116.911 110.553 -71.0525 138.203 116.911 138.203 128 GPRESSURE: 7677000 -264.901 1.97965 76.6002 183.205 -74.379 2.90541 145.227 179.27 162.403 PRESSAVG: 7677000 -12.3376 -0.63202 -4.09063 -0.632052 -9.24887 -16.0522 -4.09059 -16.0522 15.3744 GPRESSAVG: 7677000 -12.4299 -0.645785 -4.00861 -0.975764 -8.8803 -15.8485 -4.24475 -16.0259 15.5187 TIMING: 7677000 CPU: 20193.1, 0.00261459/step Wall: 20193.1, 0.00261459/step, 1.68714 hours remaining, 212.039062 MB of memory in use. ENERGY: 7677000 648.2405 1919.6369 1825.7481 104.1866 -212572.5118 18049.2730 0.0000 0.0000 34570.3411 -155455.0855 299.2781 -190025.4266 -155354.0804 299.4526 -91.2094 -58.9590 562845.6256 -2.0707 -1.9305 PRESSURE: 7678000 75.0661 54.6301 21.1807 54.631 186.629 -147.615 21.1806 -147.615 196.364 GPRESSURE: 7678000 66.0656 26.0773 15.8532 49.7759 260.994 -129.579 -13.7039 -152.566 223.57 PRESSAVG: 7678000 9.63039 -37.2071 -15.5853 -37.2071 6.72466 7.75793 -15.5853 7.75793 -13.6275 GPRESSAVG: 7678000 9.90052 -36.8842 -15.7631 -37.0387 6.77245 7.79548 -15.1605 7.9043 -13.8871 TIMING: 7678000 CPU: 20195.7, 0.00260434/step Wall: 20195.7, 0.00260434/step, 1.6798 hours remaining, 212.039062 MB of memory in use. ENERGY: 7678000 609.2611 1872.4197 1874.9801 95.5109 -212899.7972 18478.5560 0.0000 0.0000 34382.5506 -155586.5187 297.6524 -189969.0693 -155487.9244 299.6039 152.6863 183.5434 562963.6693 0.9092 0.9286 PRESSURE: 7679000 221.329 163.619 50.0084 163.619 -4.69787 64.2683 50.0083 64.2677 51.2161 GPRESSURE: 7679000 230.128 203.876 87.5688 132.043 43.9115 132.373 32.0154 -45.532 79.8641 PRESSAVG: 7679000 -21.405 -37.6279 16.3687 -37.6279 -7.80607 -2.76898 16.3687 -2.769 22.8092 GPRESSAVG: 7679000 -21.3548 -37.8682 16.065 -37.4662 -7.94104 -2.45427 16.3372 -3.02572 23.0484 TIMING: 7679000 CPU: 20198.3, 0.0025988/step Wall: 20198.3, 0.0025988/step, 1.67551 hours remaining, 212.039062 MB of memory in use. ENERGY: 7679000 635.3339 1867.4953 1876.1119 110.5677 -212660.1571 18205.2595 0.0000 0.0000 34535.7649 -155429.6239 298.9788 -189965.3887 -155335.3034 299.5026 89.2825 117.9677 563826.8723 -2.1339 -2.0825 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7680000 WRITING COORDINATES TO RESTART FILE AT STEP 7680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7680000 117.618 112.768 45.1189 112.766 -226.035 170.744 45.1197 170.744 -79.7135 GPRESSURE: 7680000 142.319 39.5914 71.9544 157.93 -204.173 188.05 57.4068 247.129 -8.29195 PRESSAVG: 7680000 17.1954 14.5183 25.2869 14.5184 -20.5491 -12.4816 25.2869 -12.4816 10.7463 GPRESSAVG: 7680000 17.0222 14.6559 25.685 14.4315 -20.5569 -12.7371 25.4244 -12.2743 10.7074 TIMING: 7680000 CPU: 20201, 0.00266797/step Wall: 20201, 0.00266797/step, 1.71936 hours remaining, 212.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7680000 632.9306 1880.3895 1837.7733 105.6382 -212862.7508 18207.8733 0.0000 0.0000 34685.6087 -155512.5371 300.2760 -190198.1458 -155412.9220 299.6365 -62.7101 -23.3818 563308.6300 2.4642 2.3909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7680000 LDB: ============= START OF LOAD BALANCING ============== 20205.2 LDB: ============== END OF LOAD BALANCING =============== 20205.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20205.2 LDB: ============= START OF LOAD BALANCING ============== 20205.4 LDB: Largest compute 5797 load 0.024754 is 20.6% of average load 0.120386 LDB: Average compute 0.001363 is 1.1% of average load 0.120386 LDB: TIME 20205.4 LOAD: AVG 0.120386 MAX 0.171247 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 20205.4 LOAD: AVG 0.120386 MAX 0.171247 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 20205.4 LOAD: AVG 0.120386 MAX 0.171247 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 20205.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20205.4 PRESSURE: 7681000 -129.339 -120.572 -65.6472 -120.572 -84.2709 -43.2474 -65.6474 -43.2474 -32.9911 GPRESSURE: 7681000 -101.007 -157.869 -13.0574 -104.936 -31.3657 28.1323 -27.0702 -121.415 -15.3206 PRESSAVG: 7681000 51.7495 12.0333 19.8288 12.0333 -30.1318 22.1648 19.8288 22.1649 -26.9771 GPRESSAVG: 7681000 51.794 12.0045 20.0281 11.818 -29.9533 22.6954 19.6386 21.8037 -27.1214 TIMING: 7681000 CPU: 20203.6, 0.00262087/step Wall: 20203.6, 0.00262087/step, 1.68828 hours remaining, 211.527344 MB of memory in use. ENERGY: 7681000 627.5246 1870.5902 1823.6407 128.5910 -212455.8833 18042.8686 0.0000 0.0000 34713.4118 -155249.2564 300.5167 -189962.6682 -155153.9747 300.5036 -82.2004 -49.2310 563113.5332 -1.7865 -1.7602 PRESSURE: 7682000 47.1126 49.6859 16.2337 49.686 124.289 -46.5173 16.2345 -46.5173 -57.4767 GPRESSURE: 7682000 100.701 41.348 16.107 37.6731 199.803 5.81845 52.5219 -80.1838 -85.8739 PRESSAVG: 7682000 5.60479 -6.17576 25.7493 -6.17571 10.2252 -5.99165 25.7492 -5.99161 -20.7317 GPRESSAVG: 7682000 5.85769 -6.3513 25.7243 -6.07373 10.2754 -6.65685 25.6831 -5.79588 -20.7722 TIMING: 7682000 CPU: 20206.2, 0.002608/step Wall: 20206.2, 0.002608/step, 1.67926 hours remaining, 211.527344 MB of memory in use. ENERGY: 7682000 687.9843 1883.0126 1863.4036 119.1404 -212782.4594 18187.6085 0.0000 0.0000 34789.3213 -155251.9887 301.1738 -190041.3100 -155155.3027 300.0002 37.9748 71.5432 561749.5662 -1.6339 -1.5464 PRESSURE: 7683000 -10.8636 95.9518 181.603 95.9524 -35.4503 -70.8344 181.603 -70.8334 -2.43332 GPRESSURE: 7683000 17.3033 150.461 210.597 57.9644 22.5538 -77.2649 142.885 -41.9309 7.05226 PRESSAVG: 7683000 15.6328 23.8315 20.1655 23.8315 -13.9084 4.88888 20.1655 4.88884 -3.60715 GPRESSAVG: 7683000 15.6015 24.3833 19.87 23.5615 -13.9843 5.27694 20.5334 4.80567 -3.57377 TIMING: 7683000 CPU: 20208.8, 0.00260815/step Wall: 20208.8, 0.00260815/step, 1.67864 hours remaining, 211.527344 MB of memory in use. ENERGY: 7683000 613.4279 1862.6151 1856.4650 108.5242 -212709.6988 18060.9809 0.0000 0.0000 34805.6121 -155402.0736 301.3149 -190207.6857 -155303.2659 300.4500 -16.2491 15.6365 561301.9179 -0.6276 -0.6522 PRESSURE: 7684000 46.4894 107.861 -123.054 107.862 59.8078 -82.7729 -123.055 -82.7739 -25.3845 GPRESSURE: 7684000 93.1053 89.9957 -146.853 23.2651 113.733 1.15184 -139.046 -42.9695 -34.2437 PRESSAVG: 7684000 19.9109 12.391 -39.5061 12.3909 -10.8385 -39.3704 -39.5061 -39.3703 14.3667 GPRESSAVG: 7684000 19.9967 11.8623 -39.0015 12.2829 -11.0478 -39.4327 -39.8621 -39.3501 14.4792 TIMING: 7684000 CPU: 20211.5, 0.00261634/step Wall: 20211.5, 0.00261634/step, 1.68318 hours remaining, 211.527344 MB of memory in use. ENERGY: 7684000 631.2632 1910.7991 1842.5402 112.8930 -212985.9690 18442.7843 0.0000 0.0000 34515.7892 -155529.8999 298.8058 -190045.6891 -155436.6367 300.0295 26.9709 57.5317 563936.0079 7.8130 7.8094 LDB: ============= START OF LOAD BALANCING ============== 20215.6 LDB: ============== END OF LOAD BALANCING =============== 20215.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20215.6 LDB: ============= START OF LOAD BALANCING ============== 20215.9 LDB: Largest compute 5797 load 0.025267 is 21.0% of average load 0.120388 LDB: Average compute 0.001359 is 1.1% of average load 0.120388 LDB: TIME 20215.9 LOAD: AVG 0.120388 MAX 0.171263 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.199 MB LDB: TIME 20215.9 LOAD: AVG 0.120388 MAX 0.171263 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.199 MB LDB: TIME 20215.9 LOAD: AVG 0.120388 MAX 0.171263 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.199 MB LDB: ============== END OF LOAD BALANCING =============== 20215.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20215.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7685000 WRITING COORDINATES TO RESTART FILE AT STEP 7685000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7685000 84.6949 22.327 89.1042 22.3273 -462.241 40.0542 89.104 40.0538 -343.093 GPRESSURE: 7685000 33.7193 10.8631 78.8259 -47.1718 -385.53 136.346 83.4674 -50.8918 -271.107 PRESSAVG: 7685000 -37.1483 -14.3489 -1.33976 -14.349 -4.62063 20.3124 -1.33973 20.3123 35.1359 GPRESSAVG: 7685000 -37.524 -13.8357 -1.19842 -14.2754 -4.47777 20.8139 -1.04754 20.2905 35.3294 TIMING: 7685000 CPU: 20214.1, 0.00264121/step Wall: 20214.1, 0.00264121/step, 1.69844 hours remaining, 212.039062 MB of memory in use. ENERGY: 7685000 641.9524 1920.9407 1828.9110 120.4092 -212548.4498 17799.2278 0.0000 0.0000 34542.7214 -155694.2873 299.0390 -190237.0087 -155607.8806 299.3483 -240.2130 -207.6393 563658.6963 -2.2110 -2.2241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7685000 WRITING VELOCITIES TO RESTART FILE AT STEP 7685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7686000 -58.6474 -160.872 59.5696 -160.871 -54.2223 -123.223 59.5701 -123.222 -135.822 GPRESSURE: 7686000 -43.4357 -122.202 -0.290177 -170.203 -12.8848 -46.8792 64.7924 -69.8402 -101.705 PRESSAVG: 7686000 -36.047 28.5238 31.0552 28.5238 32.7609 -24.0039 31.0553 -24.0039 14.0032 GPRESSAVG: 7686000 -36.0308 28.3117 30.9343 28.6113 32.7304 -24.2251 30.3293 -23.7903 13.8612 TIMING: 7686000 CPU: 20216.7, 0.00261739/step Wall: 20216.7, 0.00261739/step, 1.6824 hours remaining, 212.039062 MB of memory in use. ENERGY: 7686000 648.8220 1876.2455 1854.5052 115.7905 -212968.0828 18171.9810 0.0000 0.0000 34514.2246 -155786.5139 298.7923 -190300.7385 -155694.4611 299.1573 -82.8973 -52.6750 563556.3227 3.5724 3.5203 PRESSURE: 7687000 124.412 81.7619 -59.1565 81.7627 253.828 33.8485 -59.1564 33.8493 217.47 GPRESSURE: 7687000 105.963 85.4246 -85.6855 -14.7047 279.896 154.265 -110.668 -48.1208 308.746 PRESSAVG: 7687000 17.7315 -11.5872 -13.3163 -11.5871 -25.6304 4.03827 -13.3163 4.03825 7.86358 GPRESSAVG: 7687000 17.5213 -11.6053 -13.267 -11.6052 -25.4734 4.19136 -12.9132 3.83344 8.02095 TIMING: 7687000 CPU: 20219.3, 0.00260821/step Wall: 20219.3, 0.00260821/step, 1.67578 hours remaining, 212.039062 MB of memory in use. ENERGY: 7687000 645.3523 1904.6832 1838.0452 124.5760 -213554.8394 18615.9087 0.0000 0.0000 34642.9010 -155783.3729 299.9063 -190426.2739 -155691.0070 299.0898 198.5700 231.5351 562441.4913 -0.0117 0.0230 PRESSURE: 7688000 -111.406 -16.9394 193.08 -16.9384 112.656 32.3581 193.081 32.3579 20.9655 GPRESSURE: 7688000 -90.8568 -38.8756 238.331 -12.4144 120.685 -6.45434 186.567 83.2302 93.8061 PRESSAVG: 7688000 -34.8747 6.4662 33.5652 6.46618 -7.3366 -16.6891 33.5652 -16.6891 40.3885 GPRESSAVG: 7688000 -34.4912 6.72792 33.3846 6.34599 -7.7525 -16.6445 33.7213 -16.6213 40.2779 TIMING: 7688000 CPU: 20221.9, 0.00260936/step Wall: 20221.9, 0.00260936/step, 1.67579 hours remaining, 212.039062 MB of memory in use. ENERGY: 7688000 655.0660 1876.6216 1849.2385 113.8206 -213007.0065 18197.6199 0.0000 0.0000 34761.5600 -155553.0799 300.9335 -190314.6399 -155453.7848 298.9744 7.4048 41.2114 563030.4902 -0.6076 -0.6553 LDB: ============= START OF LOAD BALANCING ============== 20226.1 LDB: ============== END OF LOAD BALANCING =============== 20226.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20226.1 LDB: ============= START OF LOAD BALANCING ============== 20226.3 LDB: Largest compute 5797 load 0.024748 is 20.6% of average load 0.120387 LDB: Average compute 0.001367 is 1.1% of average load 0.120387 LDB: TIME 20226.3 LOAD: AVG 0.120387 MAX 0.169284 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 20226.3 LOAD: AVG 0.120387 MAX 0.169284 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 20226.3 LOAD: AVG 0.120387 MAX 0.169284 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20226.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20226.3 PRESSURE: 7689000 102.97 -168.949 136.264 -168.95 -184.578 -110.547 136.265 -110.548 74.1817 GPRESSURE: 7689000 92.1062 -66.989 86.4503 -229.982 -100.421 -170.543 148.662 -79.2677 93.7724 PRESSAVG: 7689000 18.8067 5.12907 31.2332 5.12909 -45.6973 19.0291 31.2332 19.029 32.7498 GPRESSAVG: 7689000 18.6337 5.1246 31.5448 5.62949 -45.6656 18.8938 31.2063 19.3904 32.9328 TIMING: 7689000 CPU: 20224.5, 0.00261238/step Wall: 20224.5, 0.00261238/step, 1.67701 hours remaining, 211.253906 MB of memory in use. ENERGY: 7689000 646.8981 1903.1745 1851.3103 103.6170 -212589.3090 18182.9219 0.0000 0.0000 34614.6893 -155286.6978 299.6620 -189901.3871 -155193.6465 299.6631 -2.4754 28.4858 562388.3325 1.9531 1.9670 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7690000 WRITING COORDINATES TO RESTART FILE AT STEP 7690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7690000 -400.826 -199.349 74.7102 -199.349 -127.098 -71.9797 74.7122 -71.9794 -226.929 GPRESSURE: 7690000 -348.273 -256.822 36.1856 -159.218 -61.2517 -165.798 161.001 -91.7468 -252.164 PRESSAVG: 7690000 19.7413 -27.004 3.13563 -27.004 -2.27588 2.68124 3.13559 2.68124 -14.976 GPRESSAVG: 7690000 19.6914 -27.2648 3.02965 -27.1517 -2.07463 3.21098 2.7709 2.81089 -15.0924 TIMING: 7690000 CPU: 20227.3, 0.00273341/step Wall: 20227.3, 0.00273341/step, 1.75394 hours remaining, 211.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7690000 626.0622 1919.7942 1832.3466 112.0284 -212507.2475 18068.4166 0.0000 0.0000 34849.8130 -155098.7865 301.6975 -189948.5994 -155000.2247 300.8902 -251.6177 -220.5629 563235.7945 0.8298 0.8415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7690000 PRESSURE: 7691000 98.108 -102.559 -91.3962 -102.559 -227.318 -222.835 -91.3965 -222.836 -185.65 GPRESSURE: 7691000 164.515 -141.015 -42.5184 -31.8554 -205.834 -307.228 -90.8231 -169.244 -173.993 PRESSAVG: 7691000 22.1155 -7.38686 -2.12182 -7.38686 24.1235 -17.838 -2.12184 -17.838 -32.0157 GPRESSAVG: 7691000 22.2524 -7.08424 -1.97921 -8.03421 23.7277 -17.8531 -2.07714 -17.8027 -31.8348 TIMING: 7691000 CPU: 20229.9, 0.00261363/step Wall: 20229.9, 0.00261363/step, 1.67636 hours remaining, 211.253906 MB of memory in use. ENERGY: 7691000 674.5968 1845.5317 1868.5437 108.1226 -212263.6919 18047.5569 0.0000 0.0000 34546.8532 -155172.4870 299.0748 -189719.3402 -155071.6861 300.3625 -104.9536 -71.7708 563101.6037 4.7411 4.7151 PRESSURE: 7692000 -155.955 30.6164 164.216 30.6176 -83.4936 -61.412 164.215 -61.4141 -58.4829 GPRESSURE: 7692000 -132.307 72.0596 38.6517 -80.5592 -59.1217 -46.2558 240.879 -43.0856 -3.70024 PRESSAVG: 7692000 31.0368 -9.60502 22.784 -9.60502 -22.4129 -0.648148 22.784 -0.648126 1.62473 GPRESSAVG: 7692000 30.8737 -9.60441 22.653 -9.25584 -22.1441 -1.10547 22.8248 -0.728725 1.26621 TIMING: 7692000 CPU: 20232.5, 0.0026124/step Wall: 20232.5, 0.0026124/step, 1.67484 hours remaining, 211.253906 MB of memory in use. ENERGY: 7692000 630.9876 1847.0061 1833.6388 114.3615 -212344.0497 17845.0612 0.0000 0.0000 34423.5238 -155649.4707 298.0071 -190072.9945 -155551.1108 300.3014 -99.3104 -65.0430 561436.2134 3.4162 3.3319 LDB: ============= START OF LOAD BALANCING ============== 20236.6 LDB: ============== END OF LOAD BALANCING =============== 20236.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20236.7 LDB: ============= START OF LOAD BALANCING ============== 20236.9 LDB: Largest compute 5797 load 0.025968 is 21.6% of average load 0.120284 LDB: Average compute 0.001364 is 1.1% of average load 0.120284 LDB: TIME 20236.9 LOAD: AVG 0.120284 MAX 0.169255 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.844 MB LDB: TIME 20236.9 LOAD: AVG 0.120284 MAX 0.169255 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: TIME 20236.9 LOAD: AVG 0.120284 MAX 0.169255 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20236.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20236.9 PRESSURE: 7693000 181.586 122.107 -43.4238 122.107 -86.5107 -0.0519418 -43.4246 -0.0515466 -250.262 GPRESSURE: 7693000 225.14 114.159 -12.2516 100.449 -53.3284 9.04448 -93.9863 -70.3749 -234.6 PRESSAVG: 7693000 26.4859 27.8569 12.8802 27.8569 3.25284 2.28958 12.8802 2.2896 -17.8084 GPRESSAVG: 7693000 26.5749 27.8776 12.7237 27.0287 3.06287 3.02158 12.4622 2.52973 -17.5791 TIMING: 7693000 CPU: 20235.1, 0.00262123/step Wall: 20235.1, 0.00262123/step, 1.67977 hours remaining, 213.070312 MB of memory in use. ENERGY: 7693000 655.6062 1870.5989 1852.1976 114.2314 -212780.8385 18110.0746 0.0000 0.0000 34818.0641 -155360.0657 301.4227 -190178.1297 -155265.6245 299.6968 -51.7289 -20.9295 563424.8134 3.9768 4.0196 PRESSURE: 7694000 -164.816 59.4368 -86.7909 59.4378 -133.244 -177.69 -86.7913 -177.689 -123.736 GPRESSURE: 7694000 -65.6433 18.6691 -114.637 59.4238 -143.075 -183.544 -35.6023 -45.1672 -117.902 PRESSAVG: 7694000 7.22579 19.26 6.11206 19.26 -23.8522 -29.4998 6.11207 -29.4998 11.775 GPRESSAVG: 7694000 7.32796 19.0683 6.05686 20.4023 -23.9411 -29.6257 6.29413 -29.4198 12.111 TIMING: 7694000 CPU: 20237.7, 0.002613/step Wall: 20237.7, 0.002613/step, 1.67377 hours remaining, 213.140625 MB of memory in use. ENERGY: 7694000 633.7378 1846.5823 1865.5684 114.0122 -212692.1044 17910.7359 0.0000 0.0000 34827.2931 -155494.1747 301.5026 -190321.4678 -155391.0934 299.4604 -140.5985 -108.8734 563907.1732 -1.6171 -1.5007 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7695000 WRITING COORDINATES TO RESTART FILE AT STEP 7695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7695000 -243.089 157.4 -81.578 157.399 -180.273 76.353 -81.5786 76.3535 -118.765 GPRESSURE: 7695000 -148.436 162.911 -147.796 102.648 -179.231 87.1501 13.6718 81.1615 -107.257 PRESSAVG: 7695000 -51.3756 3.00742 -34.5292 3.00746 22.4127 13.3499 -34.5292 13.3498 27.6343 GPRESSAVG: 7695000 -51.0667 3.15395 -34.0149 2.70468 22.6632 12.9825 -35.0398 13.2836 27.1957 TIMING: 7695000 CPU: 20240.4, 0.00262684/step Wall: 20240.4, 0.00262684/step, 1.68191 hours remaining, 213.265625 MB of memory in use. ENERGY: 7695000 648.0643 1876.7025 1834.3927 109.4961 -212957.0307 17957.4088 0.0000 0.0000 34551.6015 -155979.3648 299.1159 -190530.9663 -155877.7959 298.7737 -180.7092 -144.9748 562546.1074 -0.4429 -0.4026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7695000 PRESSURE: 7696000 -299.896 59.0439 97 59.0441 -157.973 35.8778 97.0006 35.8775 -117.827 GPRESSURE: 7696000 -221.369 -22.4721 124.372 182.013 -111.106 109.158 45.8402 -63.2445 -137.906 PRESSAVG: 7696000 11.1459 7.34017 12.4785 7.34021 21.8978 -3.73161 12.4785 -3.73159 -19.2124 GPRESSAVG: 7696000 10.8173 7.50053 12.0074 7.43257 21.8292 -3.88816 12.5681 -3.68338 -18.683 TIMING: 7696000 CPU: 20243, 0.00260044/step Wall: 20243, 0.00260044/step, 1.66428 hours remaining, 213.265625 MB of memory in use. ENERGY: 7696000 643.1667 1915.8929 1839.5881 105.0792 -212767.3469 17968.4205 0.0000 0.0000 34367.1982 -155928.0013 297.5195 -190295.1995 -155842.0664 298.8831 -191.8989 -156.7938 563295.9829 4.6104 4.6545 LDB: ============= START OF LOAD BALANCING ============== 20247.1 LDB: ============== END OF LOAD BALANCING =============== 20247.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20247.1 LDB: ============= START OF LOAD BALANCING ============== 20247.4 LDB: Largest compute 5797 load 0.027946 is 23.2% of average load 0.120324 LDB: Average compute 0.001372 is 1.1% of average load 0.120324 LDB: TIME 20247.4 LOAD: AVG 0.120324 MAX 0.169795 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.992 MB LDB: TIME 20247.4 LOAD: AVG 0.120324 MAX 0.169795 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.012 MB LDB: TIME 20247.4 LOAD: AVG 0.120324 MAX 0.169795 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20247.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20247.4 PRESSURE: 7697000 171.925 -13.7817 32.0663 -13.7814 -102.995 -240.286 32.0656 -240.286 61.7915 GPRESSURE: 7697000 176.14 -73.0368 -40.4393 18.3545 -61.7328 -280.906 46.7678 -171.232 104.669 PRESSAVG: 7697000 4.60295 2.37843 -25.1151 2.37844 6.54715 8.09982 -25.1151 8.09979 -2.90922 GPRESSAVG: 7697000 4.59154 2.30005 -25.3688 2.3812 6.62616 7.86142 -24.6248 8.52085 -3.2299 TIMING: 7697000 CPU: 20245.6, 0.00261579/step Wall: 20245.6, 0.00261579/step, 1.67338 hours remaining, 212.417969 MB of memory in use. ENERGY: 7697000 636.2218 1895.0164 1849.7913 110.4725 -213161.5034 18291.8403 0.0000 0.0000 34390.8224 -155987.3387 297.7240 -190378.1611 -155892.1095 298.5002 43.5741 73.0253 561493.5692 2.7470 2.6626 PRESSURE: 7698000 -206.705 32.8463 -144.049 32.847 -61.4719 -2.67383 -144.05 -2.67356 -131.234 GPRESSURE: 7698000 -101.755 -16.2725 -117.217 8.15769 -6.82222 -30.2798 -141.205 -31.9598 -194.22 PRESSAVG: 7698000 -6.11041 -33.8987 -15.6169 -33.8987 -5.28819 -1.39581 -15.6169 -1.39576 5.40659 GPRESSAVG: 7698000 -6.15246 -33.6192 -15.0493 -33.7305 -5.20877 -0.922999 -15.9116 -2.02801 5.48569 TIMING: 7698000 CPU: 20248.2, 0.0025958/step Wall: 20248.2, 0.0025958/step, 1.65987 hours remaining, 212.417969 MB of memory in use. ENERGY: 7698000 636.7606 1887.4064 1864.2462 108.6749 -212893.0640 18171.8722 0.0000 0.0000 34309.7262 -155914.3774 297.0219 -190224.1037 -155824.1140 298.6782 -133.1369 -100.9324 562314.2351 -1.9973 -1.9585 PRESSURE: 7699000 162.998 86.6027 3.63114 86.6042 -270.696 -63.7423 3.63199 -63.7429 237.256 GPRESSURE: 7699000 172.279 52.9777 27.7638 28.0776 -228.291 -33.3605 -23.3033 -40.2844 282.066 PRESSAVG: 7699000 -4.82703 10.7642 -4.65697 10.7642 -31.0164 1.06494 -4.65697 1.06491 18.8058 GPRESSAVG: 7699000 -4.59973 10.4514 -5.09183 10.8558 -31.1866 0.915323 -4.41305 1.5751 18.9055 TIMING: 7699000 CPU: 20250.8, 0.0026059/step Wall: 20250.8, 0.0026059/step, 1.66561 hours remaining, 212.417969 MB of memory in use. ENERGY: 7699000 626.1379 1862.0194 1863.4859 107.9363 -213207.7991 18291.8626 0.0000 0.0000 34496.3298 -155960.0272 298.6374 -190456.3570 -155862.7388 298.2573 43.1863 75.3512 561666.9334 -5.6792 -5.6269 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7700000 WRITING COORDINATES TO RESTART FILE AT STEP 7700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7700000 -185.614 12.2744 -83.0025 12.2736 5.9982 -92.931 -83.0036 -92.9315 -105.245 GPRESSURE: 7700000 -124.225 -11.5155 -83.8985 -29.7002 20.5654 -119.016 -79.1967 -79.1447 -82.8098 PRESSAVG: 7700000 20.5519 0.950376 -16.7365 0.950367 -3.42562 0.0738479 -16.7365 0.0738455 -26.3152 GPRESSAVG: 7700000 20.6038 1.19845 -16.6382 0.858982 -3.58187 0.235311 -17.1463 -0.205758 -26.4638 TIMING: 7700000 CPU: 20253.4, 0.00261878/step Wall: 20253.4, 0.00261878/step, 1.67311 hours remaining, 212.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7700000 627.9006 1868.0410 1841.6999 110.9099 -212817.4550 18045.6454 0.0000 0.0000 34517.8618 -155805.3965 298.8238 -190323.2584 -155710.1056 298.4450 -94.9535 -62.1566 562317.8810 -3.0630 -3.1473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700000 LDB: ============= START OF LOAD BALANCING ============== 20257.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20257.6 LDB: =============== DONE WITH MIGRATION ================ 20257.6 LDB: ============= START OF LOAD BALANCING ============== 20257.8 LDB: Largest compute 5797 load 0.026924 is 22.4% of average load 0.120308 LDB: Average compute 0.001360 is 1.1% of average load 0.120308 LDB: TIME 20257.8 LOAD: AVG 0.120308 MAX 0.169483 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.121 MB LDB: TIME 20257.8 LOAD: AVG 0.120308 MAX 0.169483 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.379 MB LDB: TIME 20257.8 LOAD: AVG 0.120308 MAX 0.169483 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20257.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20257.8 PRESSURE: 7701000 94.2388 -26.7344 74.226 -26.7348 -140.934 23.1733 74.2276 23.1728 300.076 GPRESSURE: 7701000 96.2009 -78.8505 127.496 91.6461 -67.234 53.3465 62.8293 -3.49182 317.202 PRESSAVG: 7701000 -31.2921 4.38224 -6.61593 4.38224 -13.7163 3.77961 -6.61589 3.7796 31.9767 GPRESSAVG: 7701000 -31.4333 4.43161 -6.58668 4.23888 -13.6411 3.80524 -6.33573 3.97884 31.9886 TIMING: 7701000 CPU: 20256, 0.00262429/step Wall: 20256, 0.00262429/step, 1.6759 hours remaining, 210.230469 MB of memory in use. ENERGY: 7701000 646.1941 1899.9193 1803.7758 109.1570 -213285.6432 18294.2250 0.0000 0.0000 34373.8984 -156158.4735 297.5775 -190532.3719 -156073.2559 298.8515 84.4603 115.3896 561263.7954 -4.3439 -4.3619 PRESSURE: 7702000 -2.82262 155.993 36.878 155.994 362.954 94.4876 36.8791 94.4872 -206.46 GPRESSURE: 7702000 19.464 103.545 65.8882 169.418 381.735 108.417 17.0059 3.75117 -166.88 PRESSAVG: 7702000 -16.3513 -8.5851 14.9127 -8.58506 42.4644 -20.4412 14.9127 -20.4412 -12.298 GPRESSAVG: 7702000 -16.3083 -8.72714 15.0263 -8.5926 42.2915 -20.7523 14.8482 -21.2333 -12.2319 TIMING: 7702000 CPU: 20258.6, 0.00260721/step Wall: 20258.6, 0.00260721/step, 1.66427 hours remaining, 210.230469 MB of memory in use. ENERGY: 7702000 616.8441 1927.8037 1831.7922 101.9688 -213110.6372 18189.8581 0.0000 0.0000 34516.5519 -155925.8185 298.8124 -190442.3704 -155831.0334 298.0684 51.2236 78.1066 561782.6755 4.6050 4.5838 PRESSURE: 7703000 95.5275 40.4948 68.3395 40.4949 -33.958 -201.098 68.3397 -201.099 317.586 GPRESSURE: 7703000 110.025 26.2649 28.7845 43.3098 38.5862 -155.327 126.357 -282.781 315.555 PRESSAVG: 7703000 2.23786 -1.15603 5.01607 -1.15602 -30.0998 32.9523 5.01608 32.9523 20.027 GPRESSAVG: 7703000 1.98333 -0.840985 5.6767 -1.21943 -29.6976 33.2775 5.15129 33.2506 19.9699 TIMING: 7703000 CPU: 20261.2, 0.00261443/step Wall: 20261.2, 0.00261443/step, 1.66815 hours remaining, 210.230469 MB of memory in use. ENERGY: 7703000 637.6091 1910.2164 1870.3182 102.1646 -213376.7477 18458.8410 0.0000 0.0000 34531.3716 -155866.2267 298.9407 -190397.5983 -155770.9050 298.7637 126.3851 154.7221 562414.0410 -2.6117 -2.5814 PRESSURE: 7704000 -44.8161 52.4892 -150.317 52.4892 -194.93 180.964 -150.317 180.963 -3.65701 GPRESSURE: 7704000 5.84361 10.4731 -98.7593 73.6707 -165.581 214.049 -161.466 177.66 5.26812 PRESSAVG: 7704000 0.44554 18.319 7.14327 18.319 -27.2668 17.4545 7.14328 17.4545 25.6141 GPRESSAVG: 7704000 0.712906 17.7787 6.99128 18.7947 -27.4882 17.372 6.79756 17.6477 25.5983 TIMING: 7704000 CPU: 20263.9, 0.00260638/step Wall: 20263.9, 0.00260638/step, 1.66229 hours remaining, 210.230469 MB of memory in use. ENERGY: 7704000 612.9350 1867.2876 1832.6699 103.1593 -212720.5534 17990.5410 0.0000 0.0000 34397.6394 -155916.3212 297.7830 -190313.9606 -155822.1220 298.4177 -81.1343 -51.4896 562269.7651 -0.4024 -0.3924 LDB: ============= START OF LOAD BALANCING ============== 20268 LDB: ============== END OF LOAD BALANCING =============== 20268 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20268 LDB: ============= START OF LOAD BALANCING ============== 20268.3 LDB: Largest compute 5797 load 0.026780 is 22.3% of average load 0.120340 LDB: Average compute 0.001356 is 1.1% of average load 0.120340 LDB: TIME 20268.3 LOAD: AVG 0.12034 MAX 0.172378 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 20268.3 LOAD: AVG 0.12034 MAX 0.172378 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.207 MB LDB: TIME 20268.3 LOAD: AVG 0.12034 MAX 0.172378 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20268.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20268.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7705000 WRITING COORDINATES TO RESTART FILE AT STEP 7705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7705000 -383.683 -43.2152 28.4196 -43.2146 -322.529 42.6309 28.4203 42.6303 -204.022 GPRESSURE: 7705000 -278.042 -55.1159 87.164 11.6365 -328.819 -16.6807 3.99254 -5.37323 -204.355 PRESSAVG: 7705000 27.4926 -1.38208 7.13612 -1.38202 -3.1061 -5.56968 7.13613 -5.56967 -14.5954 GPRESSAVG: 7705000 27.4291 -0.997878 7.12762 -2.02807 -2.90363 -5.73263 7.16104 -5.81754 -14.6611 TIMING: 7705000 CPU: 20267, 0.00311023/step Wall: 20267, 0.00311023/step, 1.98277 hours remaining, 210.757812 MB of memory in use. ENERGY: 7705000 646.5980 1894.4469 1833.3495 106.7383 -212625.3400 17811.1678 0.0000 0.0000 34647.2101 -155685.8295 299.9436 -190333.0395 -155590.2388 298.6794 -303.4113 -270.4056 563473.5733 3.2637 3.2881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7705000 PRESSURE: 7706000 -25.8827 152.329 19.8694 152.328 -115.054 -7.00056 19.8689 -7.00144 -87.4885 GPRESSURE: 7706000 -11.5067 150.246 98.0015 145.055 -35.0051 6.77828 23.2076 -67.5197 -89.2045 PRESSAVG: 7706000 28.8977 -6.26877 13.0282 -6.26872 8.61598 -22.7478 13.0283 -22.7477 -28.9578 GPRESSAVG: 7706000 28.8976 -6.27342 12.4709 -6.04429 8.46586 -22.8379 13.0601 -22.3264 -28.7639 TIMING: 7706000 CPU: 20269.6, 0.00260973/step Wall: 20269.6, 0.00260973/step, 1.66298 hours remaining, 210.757812 MB of memory in use. ENERGY: 7706000 633.2897 1886.8748 1830.1666 111.5658 -212707.5514 18052.0786 0.0000 0.0000 34647.9770 -155545.5988 299.9502 -190193.5758 -155448.0265 299.6588 -76.1418 -45.2388 562242.2630 2.8520 2.8665 PRESSURE: 7707000 -152.493 -58.6852 -91.1426 -58.6853 -227.205 -150.838 -91.1425 -150.838 11.8724 GPRESSURE: 7707000 -114.662 -57.6378 -178.689 -188.951 -147.17 -175.628 -45.6744 -139.052 -14.1731 PRESSAVG: 7707000 -4.36094 -12.2373 2.40252 -12.2373 1.54054 19.6706 2.40255 19.6707 8.70787 GPRESSAVG: 7707000 -3.88251 -11.9528 2.46414 -12.7591 1.65822 20.0544 3.0132 18.9598 8.43045 TIMING: 7707000 CPU: 20272.2, 0.00261152/step Wall: 20272.2, 0.00261152/step, 1.66339 hours remaining, 210.757812 MB of memory in use. ENERGY: 7707000 625.6455 1896.8312 1871.5577 110.7326 -212874.8791 18027.2060 0.0000 0.0000 34705.3710 -155637.5351 300.4471 -190342.9061 -155538.2128 299.8338 -122.6085 -92.0019 562278.0499 1.9625 2.0687 PRESSURE: 7708000 129.457 -70.4754 -17.7625 -70.475 -8.55839 96.8477 -17.7629 96.8487 122.78 GPRESSURE: 7708000 154.392 -60.9443 -16.8191 -91.6145 41.0018 93.7874 -29.7095 95.2703 141.446 PRESSAVG: 7708000 -18.7295 28.3348 22.3659 28.3348 28.8992 11.1182 22.3659 11.1182 3.2039 GPRESSAVG: 7708000 -18.8935 27.8363 22.2319 28.8672 28.828 11.264 22.1215 11.5439 3.28891 TIMING: 7708000 CPU: 20274.8, 0.00260028/step Wall: 20274.8, 0.00260028/step, 1.65551 hours remaining, 210.757812 MB of memory in use. ENERGY: 7708000 593.1649 1930.3142 1834.2921 108.4118 -212624.3762 18092.1774 0.0000 0.0000 34591.6826 -155474.3333 299.4629 -190066.0158 -155374.2856 299.5291 81.2261 112.2798 562356.1045 4.4579 4.4078 LDB: ============= START OF LOAD BALANCING ============== 20278.9 LDB: ============== END OF LOAD BALANCING =============== 20278.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20278.9 LDB: ============= START OF LOAD BALANCING ============== 20279.2 LDB: Largest compute 5797 load 0.026273 is 21.8% of average load 0.120335 LDB: Average compute 0.001357 is 1.1% of average load 0.120335 LDB: TIME 20279.2 LOAD: AVG 0.120335 MAX 0.170637 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 20279.2 LOAD: AVG 0.120335 MAX 0.170637 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 20279.2 LOAD: AVG 0.120335 MAX 0.170637 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: ============== END OF LOAD BALANCING =============== 20279.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20279.2 PRESSURE: 7709000 64.2902 -60.4788 115.01 -60.4774 63.4878 -131.709 115.01 -131.709 -10.6401 GPRESSURE: 7709000 123.49 -54.6043 184.391 -25.6008 127.839 -188.213 100.901 -22.6198 -36.127 PRESSAVG: 7709000 -36.3344 -12.0429 3.31497 -12.0429 41.9437 3.88968 3.31498 3.8897 -15.26 GPRESSAVG: 7709000 -36.2569 -12.0267 3.36155 -11.9907 41.9014 3.86641 3.61138 3.95502 -15.4239 TIMING: 7709000 CPU: 20277.4, 0.00261943/step Wall: 20277.4, 0.00261943/step, 1.66697 hours remaining, 211.070312 MB of memory in use. ENERGY: 7709000 615.0011 1917.5534 1840.2922 117.0742 -213160.5876 18311.8777 0.0000 0.0000 34598.7882 -155760.0007 299.5244 -190358.7889 -155659.1671 299.5653 39.0460 71.7338 562099.6538 -3.2169 -3.2598 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7710000 WRITING COORDINATES TO RESTART FILE AT STEP 7710000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7710000 27.2937 -61.011 36.4856 -61.0111 84.5501 67.2257 36.4845 67.2256 88.3333 GPRESSURE: 7710000 108.211 -94.7031 108.749 -49.0306 109.581 35.7402 14.2273 58.9991 76.5571 PRESSAVG: 7710000 -16.0555 -19.688 -1.49725 -19.688 -7.39006 -10.432 -1.49724 -10.4319 46.6229 GPRESSAVG: 7710000 -16.2391 -19.6784 -1.13772 -19.6497 -6.89882 -10.7417 -1.67628 -10.3734 46.5771 TIMING: 7710000 CPU: 20280, 0.00261177/step Wall: 20280, 0.00261177/step, 1.66138 hours remaining, 211.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7710000 645.2840 1916.1654 1818.5272 115.4796 -212838.0083 18121.5380 0.0000 0.0000 34548.6369 -155672.3772 299.0902 -190221.0141 -155581.3821 299.1735 66.7257 98.1164 562486.3145 7.7258 7.8131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7710000 WRITING VELOCITIES TO RESTART FILE AT STEP 7710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7711000 -72.5868 -101.462 125.075 -101.462 -120.049 -126.963 125.076 -126.962 -252.272 GPRESSURE: 7711000 -0.869829 -193.722 147.941 -124.955 -168.508 -76.7209 128.357 -116.048 -180.009 PRESSAVG: 7711000 12.0463 -10.9921 18.6732 -10.9921 13.0103 0.93009 18.6732 0.930071 -6.80457 GPRESSAVG: 7711000 12.2463 -10.9475 18.6944 -11.0836 12.7816 0.858085 18.6001 0.986781 -6.66544 TIMING: 7711000 CPU: 20282.6, 0.00261572/step Wall: 20282.6, 0.00261572/step, 1.66316 hours remaining, 211.070312 MB of memory in use. ENERGY: 7711000 643.9871 1893.4401 1868.4284 109.4274 -212362.0533 17989.7924 0.0000 0.0000 34468.6299 -155388.3480 298.3976 -189856.9778 -155286.5365 299.1811 -148.3025 -116.4621 563375.2092 6.0840 6.1208 PRESSURE: 7712000 46.6234 175.33 21.1681 175.33 96.7215 -107.044 21.1679 -107.045 88.626 GPRESSURE: 7712000 155.67 238.165 -46.3565 172.729 59.0201 -89.5389 -12.276 -141.238 108.908 PRESSAVG: 7712000 -6.5242 -0.126078 -11.4237 -0.126102 11.0693 8.77701 -11.4237 8.777 4.02097 GPRESSAVG: 7712000 -6.25196 0.156265 -12.2332 0.173181 10.9461 8.6663 -11.5425 8.97843 3.8406 TIMING: 7712000 CPU: 20285.2, 0.00260966/step Wall: 20285.2, 0.00260966/step, 1.65858 hours remaining, 211.210938 MB of memory in use. ENERGY: 7712000 617.4904 1862.2345 1844.5206 113.1484 -212463.3673 18083.7961 0.0000 0.0000 34748.1811 -155193.9961 300.8177 -189942.1772 -155102.5086 300.0611 77.3236 107.8659 562662.9563 2.8553 2.8449 LDB: ============= START OF LOAD BALANCING ============== 20289.4 LDB: ============== END OF LOAD BALANCING =============== 20289.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20289.4 LDB: ============= START OF LOAD BALANCING ============== 20289.7 LDB: Largest compute 5797 load 0.024205 is 20.1% of average load 0.120445 LDB: Average compute 0.001352 is 1.1% of average load 0.120445 LDB: TIME 20289.7 LOAD: AVG 0.120445 MAX 0.171372 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 20289.7 LOAD: AVG 0.120445 MAX 0.171372 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 20289.7 LOAD: AVG 0.120445 MAX 0.171372 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20289.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20289.7 PRESSURE: 7713000 -296.608 -57.9512 -158.39 -57.9515 30.6387 -48.7134 -158.389 -48.7136 178.451 GPRESSURE: 7713000 -203.015 -157.252 -152.789 -51.4918 27.5503 -31.7028 -121.47 -36.5908 194.113 PRESSAVG: 7713000 -8.42066 32.5135 -4.68011 32.5135 18.4747 22.5841 -4.68012 22.5841 -8.90531 GPRESSAVG: 7713000 -8.52723 32.3147 -4.38706 32.1825 18.1705 22.6197 -4.57021 22.3329 -8.7026 TIMING: 7713000 CPU: 20287.9, 0.00262162/step Wall: 20287.9, 0.00262162/step, 1.66546 hours remaining, 211.585938 MB of memory in use. ENERGY: 7713000 643.0274 1863.3181 1829.5333 105.1261 -212567.0834 18073.5158 0.0000 0.0000 34706.5091 -155346.0536 300.4569 -190052.5626 -155250.0816 300.6151 -29.1728 6.2161 563077.2866 0.3829 0.3136 PRESSURE: 7714000 42.188 -143.819 67.2673 -143.819 4.44097 49.695 67.268 49.6955 84.3292 GPRESSURE: 7714000 37.5539 -156.653 10.0556 -122.363 70.5239 96.9315 56.3945 26.8828 136.94 PRESSAVG: 7714000 25.3964 16.0314 1.49684 16.0314 11.2321 18.5951 1.49684 18.5951 -26.7371 GPRESSAVG: 7714000 25.4556 16.0392 1.41893 16.3966 11.423 18.4929 1.44534 19.0673 -26.9336 TIMING: 7714000 CPU: 20290.5, 0.00260823/step Wall: 20290.5, 0.00260823/step, 1.65622 hours remaining, 211.789062 MB of memory in use. ENERGY: 7714000 623.0715 1891.7165 1815.8783 94.6087 -212942.8404 18350.7672 0.0000 0.0000 34948.9927 -155217.8055 302.5561 -190166.7982 -155110.0757 300.7617 43.6527 81.6726 561050.4539 3.2971 3.3150 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7715000 WRITING COORDINATES TO RESTART FILE AT STEP 7715000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7715000 -262.55 8.56666 120.796 8.56664 -459.902 76.5245 120.796 76.5247 -222.584 GPRESSURE: 7715000 -264.603 -16.6874 69.0928 101.655 -381.886 39.3998 179.349 57.0913 -202.095 PRESSAVG: 7715000 6.0052 7.80742 31.1662 7.80745 -8.57395 -21.6713 31.1662 -21.6713 2.33237 GPRESSAVG: 7715000 6.13032 8.0761 31.4749 7.67577 -8.72293 -21.4639 31.106 -21.5341 2.43986 TIMING: 7715000 CPU: 20293.1, 0.00262289/step Wall: 20293.1, 0.00262289/step, 1.6648 hours remaining, 211.789062 MB of memory in use. ENERGY: 7715000 625.8741 1894.5066 1825.8524 111.8119 -212121.3474 17596.9220 0.0000 0.0000 34595.8856 -155470.4948 299.4992 -190066.3804 -155369.9522 299.8724 -315.0120 -282.8611 564915.3724 -0.0788 -0.0509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7715000 WRITING VELOCITIES TO RESTART FILE AT STEP 7715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7716000 -57.9273 30.3239 7.06986 30.3247 -4.08616 -29.1533 7.06982 -29.1532 -160.03 GPRESSURE: 7716000 -23.8543 -5.8748 37.7866 79.6222 -14.253 -46.3436 18.979 -20.5739 -79.0293 PRESSAVG: 7716000 2.72959 17.4615 6.46356 17.4615 -6.0968 24.3339 6.46352 24.3339 -1.91263 GPRESSAVG: 7716000 2.84436 17.6594 6.38527 17.3909 -6.03224 24.161 6.92976 24.1806 -2.24125 TIMING: 7716000 CPU: 20295.7, 0.0026094/step Wall: 20295.7, 0.0026094/step, 1.65552 hours remaining, 211.789062 MB of memory in use. ENERGY: 7716000 631.9273 1889.3785 1858.6673 111.1931 -212612.8929 18065.3863 0.0000 0.0000 34680.7858 -155375.5545 300.2342 -190056.3403 -155281.7099 300.5306 -74.0146 -39.0455 563029.3464 -1.7599 -1.8097 LDB: ============= START OF LOAD BALANCING ============== 20299.9 LDB: ============== END OF LOAD BALANCING =============== 20299.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20299.9 LDB: ============= START OF LOAD BALANCING ============== 20300.1 LDB: Largest compute 5797 load 0.024576 is 20.4% of average load 0.120366 LDB: Average compute 0.001356 is 1.1% of average load 0.120366 LDB: TIME 20300.1 LOAD: AVG 0.120366 MAX 0.170396 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 20300.1 LOAD: AVG 0.120366 MAX 0.170396 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.668 MB LDB: TIME 20300.1 LOAD: AVG 0.120366 MAX 0.170396 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.668 MB LDB: ============== END OF LOAD BALANCING =============== 20300.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20300.1 PRESSURE: 7717000 -219.479 57.2039 3.35459 57.2027 95.0514 24.9467 3.3552 24.9457 -238.605 GPRESSURE: 7717000 -229.309 52.7987 -10.078 56.0095 132.702 12.5585 75.2166 111.55 -171.765 PRESSAVG: 7717000 39.7807 21.7698 2.6056 21.7697 -15.2622 27.9852 2.60559 27.9852 -10.9629 GPRESSAVG: 7717000 39.7207 21.6904 2.32846 21.9389 -15.2401 28.3997 2.62412 28.2758 -10.8239 TIMING: 7717000 CPU: 20298.3, 0.00261876/step Wall: 20298.3, 0.00261876/step, 1.66073 hours remaining, 210.757812 MB of memory in use. ENERGY: 7717000 677.2123 1915.5901 1831.0266 95.8952 -212428.0206 17960.5756 0.0000 0.0000 34721.3157 -155226.4052 300.5851 -189947.7209 -155130.0352 300.3244 -121.0109 -89.4570 563535.3149 4.5185 4.5522 PRESSURE: 7718000 236.438 -96.0663 -10.1095 -96.0647 59.6511 -143.074 -10.1096 -143.074 417.672 GPRESSURE: 7718000 264.672 -35.5022 45.4703 -79.5047 107.61 -157.076 20.5613 -172.125 438.974 PRESSAVG: 7718000 -6.73868 32.1216 2.93653 32.1216 15.6466 -8.21306 2.93651 -8.21312 -0.564595 GPRESSAVG: 7718000 -6.62788 32.4159 2.63019 31.919 15.9444 -8.57832 2.7923 -8.28384 -0.736027 TIMING: 7718000 CPU: 20300.9, 0.00260512/step Wall: 20300.9, 0.00260512/step, 1.65136 hours remaining, 210.960938 MB of memory in use. ENERGY: 7718000 620.8323 1936.7781 1857.0057 104.0219 -213373.7798 18608.9613 0.0000 0.0000 34718.3976 -155527.7830 300.5598 -190246.1806 -155430.3264 300.1525 237.9203 270.4186 562970.7764 2.7811 2.8602 PRESSURE: 7719000 52.746 67.8422 122.737 67.8436 112.093 -134.041 122.737 -134.042 13.5367 GPRESSURE: 7719000 130.438 82.8991 123.286 -22.0104 131.496 -125.407 167.936 -62.4489 12.2686 PRESSAVG: 7719000 -31.2195 -2.37082 37.799 -2.37086 55.4449 -13.4777 37.799 -13.4778 -19.2258 GPRESSAVG: 7719000 -31.4748 -2.83766 38.2153 -2.40179 55.1484 -13.324 37.7727 -13.9439 -18.9292 TIMING: 7719000 CPU: 20303.5, 0.00260395/step Wall: 20303.5, 0.00260395/step, 1.64989 hours remaining, 210.960938 MB of memory in use. ENERGY: 7719000 635.0657 1906.6176 1871.3062 112.7258 -212275.0124 18089.7841 0.0000 0.0000 34636.4291 -155023.0838 299.8502 -189659.5130 -154917.8437 300.6879 59.4586 91.4009 561646.1197 1.6665 1.5814 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7720000 WRITING COORDINATES TO RESTART FILE AT STEP 7720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7720000 -6.58773 34.3116 -118.335 34.3116 -50.1494 12.3056 -118.336 12.3045 -318.534 GPRESSURE: 7720000 20.8819 51.5125 -129.64 -32.5197 -5.2227 40.4525 -149.374 31.6999 -266.715 PRESSAVG: 7720000 17.5927 -2.33154 7.95916 -2.33152 -4.68819 15.163 7.9592 15.163 -20.2516 GPRESSAVG: 7720000 17.5986 -2.52136 7.81719 -1.94232 -4.50492 15.3272 8.18742 15.211 -20.4988 TIMING: 7720000 CPU: 20306.2, 0.00270797/step Wall: 20306.2, 0.00270797/step, 1.71505 hours remaining, 210.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7720000 644.4934 1899.2223 1860.8421 118.1648 -212510.5634 17932.8728 0.0000 0.0000 34582.5906 -155472.3774 299.3841 -190054.9680 -155377.9371 300.9123 -125.0905 -83.6853 562978.8318 -2.4490 -2.4684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7720000 LDB: ============= START OF LOAD BALANCING ============== 20310.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20310.4 LDB: =============== DONE WITH MIGRATION ================ 20310.4 LDB: ============= START OF LOAD BALANCING ============== 20310.7 LDB: Largest compute 5797 load 0.024012 is 19.9% of average load 0.120480 LDB: Average compute 0.001352 is 1.1% of average load 0.120480 LDB: TIME 20310.7 LOAD: AVG 0.12048 MAX 0.168865 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 20310.7 LOAD: AVG 0.12048 MAX 0.168865 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: TIME 20310.7 LOAD: AVG 0.12048 MAX 0.168865 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: ============== END OF LOAD BALANCING =============== 20310.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20310.7 PRESSURE: 7721000 -185.777 27.6864 251.393 27.6865 170.323 110.794 251.391 110.793 119.741 GPRESSURE: 7721000 -171.289 6.17551 247.958 -6.1891 178.512 39.7945 299.08 103.703 190.096 PRESSAVG: 7721000 10.6189 15.9559 10.4213 15.9559 -2.76246 14.7815 10.4213 14.7815 -1.43098 GPRESSAVG: 7721000 10.802 15.994 10.0009 16.0075 -3.09709 14.6222 10.5833 14.815 -1.41466 TIMING: 7721000 CPU: 20308.9, 0.00262587/step Wall: 20308.9, 0.00262587/step, 1.66232 hours remaining, 212.550781 MB of memory in use. ENERGY: 7721000 626.9247 1925.0380 1829.5435 102.6680 -212686.9408 18174.0236 0.0000 0.0000 34619.9796 -155408.7633 299.7078 -190028.7430 -155314.8870 300.0266 34.7623 65.7732 561830.7417 2.1418 2.0968 PRESSURE: 7722000 212.366 -242.542 22.8332 -242.542 25.4605 -61.4892 22.8323 -61.4886 31.6219 GPRESSURE: 7722000 284.545 -343.781 77.6574 -192.031 88.8402 -115.625 48.1355 -20.514 -3.29466 PRESSAVG: 7722000 10.4252 -1.4056 9.26465 -1.4056 2.79639 -6.6458 9.26463 -6.6458 -4.75435 GPRESSAVG: 7722000 10.5394 -1.51885 9.65478 -1.66279 3.00383 -6.60328 8.78439 -6.23578 -5.02125 TIMING: 7722000 CPU: 20311.5, 0.00260638/step Wall: 20311.5, 0.00260638/step, 1.64926 hours remaining, 212.753906 MB of memory in use. ENERGY: 7722000 631.4689 1849.4392 1833.2837 92.1618 -212900.9101 18224.4055 0.0000 0.0000 34539.3232 -155730.8278 299.0096 -190270.1510 -155635.6561 299.1805 89.8160 123.3635 562019.6294 2.8224 2.8407 PRESSURE: 7723000 -244.448 -42.9081 -32.3651 -42.9084 -121.144 20.0843 -32.3651 20.0843 -119.036 GPRESSURE: 7723000 -198.993 -38.3824 -31.5996 -22.0591 -84.585 -1.86642 -53.3492 18.7039 -103.824 PRESSAVG: 7723000 33.077 -10.8236 -28.0895 -10.8236 -22.6818 1.03024 -28.0895 1.0302 -2.78225 GPRESSAVG: 7723000 33.0165 -10.9552 -27.2673 -10.4865 -22.704 0.836991 -28.1327 1.29569 -2.78795 TIMING: 7723000 CPU: 20314.1, 0.00260197/step Wall: 20314.1, 0.00260197/step, 1.64575 hours remaining, 212.753906 MB of memory in use. ENERGY: 7723000 648.1842 1865.1754 1828.8147 112.7790 -212523.4728 17964.8603 0.0000 0.0000 34389.2294 -155714.4298 297.7102 -190103.6592 -155618.9217 299.2679 -161.5425 -129.1342 562906.5953 2.5377 2.5082 PRESSURE: 7724000 227.952 117.641 -214.611 117.64 132.931 -66.3056 -214.611 -66.3051 153.723 GPRESSURE: 7724000 263.733 93.3956 -195.649 57.2562 219.653 -9.1379 -186.354 -112.123 127.945 PRESSAVG: 7724000 -12.0834 37.8431 -21.7485 37.8431 27.0061 16.8723 -21.7485 16.8723 -4.27309 GPRESSAVG: 7724000 -12.1183 37.4471 -22.3345 37.8345 27.085 17.3778 -21.8668 16.6446 -4.34576 TIMING: 7724000 CPU: 20316.7, 0.00259586/step Wall: 20316.7, 0.00259586/step, 1.64116 hours remaining, 212.753906 MB of memory in use. ENERGY: 7724000 648.7312 1856.6963 1838.1231 105.2937 -212940.8338 18501.4304 0.0000 0.0000 34490.3977 -155500.1613 298.5860 -189990.5591 -155408.3469 298.7742 171.5351 203.7771 563193.7732 3.5499 3.5403 LDB: ============= START OF LOAD BALANCING ============== 20320.8 LDB: ============== END OF LOAD BALANCING =============== 20320.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20320.8 LDB: ============= START OF LOAD BALANCING ============== 20321.1 LDB: Largest compute 5798 load 0.022326 is 18.5% of average load 0.120480 LDB: Average compute 0.001357 is 1.1% of average load 0.120480 LDB: TIME 20321.1 LOAD: AVG 0.12048 MAX 0.171056 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 20321.1 LOAD: AVG 0.12048 MAX 0.171056 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: TIME 20321.1 LOAD: AVG 0.12048 MAX 0.171056 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.301 MB LDB: ============== END OF LOAD BALANCING =============== 20321.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20321.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7725000 WRITING COORDINATES TO RESTART FILE AT STEP 7725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7725000 -278.575 76.4023 -33.0056 76.4031 -53.0031 73.4146 -33.0066 73.4144 124.873 GPRESSURE: 7725000 -208.86 48.2195 19.1971 44.0972 -1.66826 11.1218 -30.3452 98.0969 99.751 PRESSAVG: 7725000 2.51032 -30.2846 -55.9452 -30.2846 -30.8741 -9.85818 -55.9453 -9.85815 32.5023 GPRESSAVG: 7725000 2.71105 -29.7351 -55.821 -30.4173 -30.8216 -10.4806 -55.8086 -9.69688 32.2895 TIMING: 7725000 CPU: 20319.3, 0.00262647/step Wall: 20319.3, 0.00262647/step, 1.65978 hours remaining, 210.757812 MB of memory in use. ENERGY: 7725000 633.9114 1844.3808 1832.2537 113.8578 -212634.5317 18017.1700 0.0000 0.0000 34394.3324 -155798.6256 297.7544 -190192.9580 -155704.9655 298.7995 -68.9014 -36.9257 562225.8751 1.3795 1.3930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7725000 PRESSURE: 7726000 63.9086 121.05 23.399 121.051 50.3656 30.7018 23.3985 30.703 -280.028 GPRESSURE: 7726000 59.3756 118.116 -53.8538 156.865 99.2772 16.127 20.4785 65.9209 -219.409 PRESSAVG: 7726000 10.3744 -8.35001 13.4835 -8.35 -14.6613 7.9842 13.4835 7.98421 20.6187 GPRESSAVG: 7726000 9.98891 -8.17973 12.977 -8.56599 -14.5436 8.43231 13.4388 7.73882 20.7913 TIMING: 7726000 CPU: 20321.9, 0.00260928/step Wall: 20321.9, 0.00260928/step, 1.6482 hours remaining, 210.757812 MB of memory in use. ENERGY: 7726000 638.5265 1874.9457 1813.6259 112.7090 -213033.9227 18105.6962 0.0000 0.0000 34530.0750 -155958.3445 298.9295 -190488.4194 -155864.0096 299.4799 -55.2513 -20.2520 562474.4929 5.4440 5.4122 PRESSURE: 7727000 127.219 -2.49034 61.9577 -2.49006 325.301 2.42254 61.9599 2.42126 70.4803 GPRESSURE: 7727000 227.881 55.8541 84.0723 -17.0549 304.384 -56.859 -12.7373 49.0998 85.7186 PRESSAVG: 7727000 24.6143 -1.14187 -27.4144 -1.1419 -8.79272 1.07699 -27.4144 1.07699 -8.05393 GPRESSAVG: 7727000 24.7829 -1.48976 -26.5203 -0.84683 -9.11094 0.691544 -27.9702 1.35864 -7.94512 TIMING: 7727000 CPU: 20324.5, 0.0026067/step Wall: 20324.5, 0.0026067/step, 1.64584 hours remaining, 210.757812 MB of memory in use. ENERGY: 7727000 643.9591 1867.8822 1848.8335 104.7935 -213447.1753 18572.1296 0.0000 0.0000 34640.9398 -155768.6376 299.8893 -190409.5774 -155671.0673 298.4749 174.3335 205.9948 564201.7492 2.5892 2.5756 PRESSURE: 7728000 -89.3024 -67.3457 -233.04 -67.3462 60.1736 -113.348 -233.04 -113.347 -40.2643 GPRESSURE: 7728000 -15.2248 -44.2154 -266.733 53.4883 53.8001 -165.544 -271.152 -25.0971 -21.7542 PRESSAVG: 7728000 -1.95818 9.2885 35.1719 9.2885 -1.29119 -18.6869 35.1719 -18.6869 -4.24316 GPRESSAVG: 7728000 -2.07896 9.40972 34.7436 9.65554 -1.31636 -18.4697 35.8323 -19.341 -4.49608 TIMING: 7728000 CPU: 20327.1, 0.0026069/step Wall: 20327.1, 0.0026069/step, 1.64524 hours remaining, 210.757812 MB of memory in use. ENERGY: 7728000 660.3825 1889.8991 1847.7741 113.4330 -213046.7391 18133.1451 0.0000 0.0000 34405.6718 -155996.4336 297.8525 -190402.1054 -155906.7678 298.3626 -23.1310 5.6071 562786.8726 -2.4975 -2.6305 LDB: ============= START OF LOAD BALANCING ============== 20331.3 LDB: ============== END OF LOAD BALANCING =============== 20331.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20331.3 LDB: ============= START OF LOAD BALANCING ============== 20331.5 LDB: Largest compute 5798 load 0.024189 is 20.1% of average load 0.120414 LDB: Average compute 0.001363 is 1.1% of average load 0.120414 LDB: TIME 20331.5 LOAD: AVG 0.120414 MAX 0.171437 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.293 MB LDB: TIME 20331.5 LOAD: AVG 0.120414 MAX 0.171437 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: TIME 20331.5 LOAD: AVG 0.120414 MAX 0.171437 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: ============== END OF LOAD BALANCING =============== 20331.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20331.5 PRESSURE: 7729000 64.9213 -61.506 229.42 -61.5055 207.829 46.834 229.42 46.8334 -34.1349 GPRESSURE: 7729000 99.9124 -117.121 251.038 -17.7642 279.428 150.721 187.727 -86.6891 -47.9966 PRESSAVG: 7729000 -27.9657 -10.4766 1.42411 -10.4767 -4.5401 -10.9955 1.4241 -10.9955 27.9526 GPRESSAVG: 7729000 -27.9197 -10.1724 1.62865 -10.9004 -4.40526 -11.2407 1.75014 -10.6353 27.8442 TIMING: 7729000 CPU: 20329.7, 0.00261608/step Wall: 20329.7, 0.00261608/step, 1.65031 hours remaining, 212.535156 MB of memory in use. ENERGY: 7729000 643.8200 1934.1545 1854.8964 95.4845 -213049.3178 18486.5413 0.0000 0.0000 34487.2042 -155547.2168 298.5584 -190034.4210 -155450.0711 299.1351 79.5385 110.4478 565006.4639 -1.5177 -1.4936 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7730000 WRITING COORDINATES TO RESTART FILE AT STEP 7730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7730000 -36.1605 -231.339 54.387 -231.339 -31.0289 -30.8291 54.3864 -30.8296 -208.481 GPRESSURE: 7730000 38.9154 -212.674 123.152 -223.53 12.66 -121.562 62.7576 127.82 -226.138 PRESSAVG: 7730000 -0.716821 22.3487 -6.29449 22.3486 -1.2575 14.9051 -6.29444 14.9051 1.45339 GPRESSAVG: 7730000 -0.588921 22.2291 -6.3727 22.347 -1.5019 14.7827 -6.65348 15.2201 1.28873 TIMING: 7730000 CPU: 20332.4, 0.00261797/step Wall: 20332.4, 0.00261797/step, 1.65078 hours remaining, 212.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7730000 669.2339 1909.0213 1855.6866 97.9627 -212477.7987 17777.7511 0.0000 0.0000 34466.5357 -155701.6075 298.3794 -190168.1432 -155605.5094 299.0531 -91.8901 -58.1876 561844.5835 -0.1736 -0.2674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7730000 PRESSURE: 7731000 599.524 17.3591 187.927 17.3592 56.8542 -181.872 187.927 -181.871 26.3069 GPRESSURE: 7731000 654.609 -20.6552 181.983 31.7813 70.4367 -276.539 148.376 -120.375 56.3284 PRESSAVG: 7731000 37.4163 12.9095 20.4263 12.9094 -14.9038 10.4956 20.4263 10.4956 -28.8744 GPRESSAVG: 7731000 37.4915 12.9956 20.0225 13.1116 -15.0012 10.8786 20.164 9.58998 -28.7802 TIMING: 7731000 CPU: 20335, 0.00260004/step Wall: 20335, 0.00260004/step, 1.63875 hours remaining, 212.738281 MB of memory in use. ENERGY: 7731000 636.6055 1893.4752 1823.3883 121.2714 -213689.2628 18577.9802 0.0000 0.0000 34798.6507 -155837.8913 301.2546 -190636.5420 -155747.3348 299.2788 227.5618 260.4580 562377.6302 -2.1206 -2.0966 PRESSURE: 7732000 109.52 0.874053 100.989 0.873665 157.346 -22.1567 100.988 -22.1571 -245.993 GPRESSURE: 7732000 80.2331 -0.425849 -21.0323 26.3841 233.384 -61.9267 159.551 28.6304 -189.938 PRESSAVG: 7732000 24.1264 -27.7923 12.9367 -27.7923 -12.7228 7.7261 12.9367 7.72607 0.380576 GPRESSAVG: 7732000 24.0211 -27.4619 13.0204 -28.2502 -12.6984 7.03333 12.9915 8.12554 0.431389 TIMING: 7732000 CPU: 20337.6, 0.0026007/step Wall: 20337.6, 0.0026007/step, 1.63844 hours remaining, 212.738281 MB of memory in use. ENERGY: 7732000 655.9524 1892.0254 1852.9819 121.8074 -213101.3242 18244.7997 0.0000 0.0000 34765.4859 -155568.2716 300.9675 -190333.7575 -155474.9344 299.5475 6.9580 41.2262 562296.3596 3.9280 3.9180 LDB: ============= START OF LOAD BALANCING ============== 20341.7 LDB: ============== END OF LOAD BALANCING =============== 20341.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20341.7 LDB: ============= START OF LOAD BALANCING ============== 20342 LDB: Largest compute 5798 load 0.023704 is 19.7% of average load 0.120338 LDB: Average compute 0.001355 is 1.1% of average load 0.120338 LDB: TIME 20342 LOAD: AVG 0.120338 MAX 0.171318 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.555 MB LDB: TIME 20342 LOAD: AVG 0.120338 MAX 0.171318 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 20342 LOAD: AVG 0.120338 MAX 0.171318 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: ============== END OF LOAD BALANCING =============== 20342 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20342 PRESSURE: 7733000 72.7842 30.1224 -130.115 30.1221 -144.569 217.506 -130.115 217.506 -141.5 GPRESSURE: 7733000 101.06 -21.4947 -173.961 57.5447 -107.184 172.019 -107.163 179.932 -98.9099 PRESSAVG: 7733000 23.4185 8.89188 -15.6667 8.89187 -5.40115 8.30688 -15.6667 8.30685 -12.8992 GPRESSAVG: 7733000 23.286 8.48152 -15.7274 9.68468 -5.40251 8.85296 -15.2847 8.16958 -12.8989 TIMING: 7733000 CPU: 20340.2, 0.00261913/step Wall: 20340.2, 0.00261913/step, 1.64933 hours remaining, 212.039062 MB of memory in use. ENERGY: 7733000 648.5235 1903.3045 1872.3002 117.9469 -212986.3052 18292.6617 0.0000 0.0000 34356.9064 -155794.6621 297.4304 -190151.5684 -155705.2227 299.7027 -71.0951 -35.0111 561943.6616 1.7060 1.6615 PRESSURE: 7734000 -49.4321 -42.7459 24.4959 -42.7453 194.884 -48.6731 24.4965 -48.6733 52.646 GPRESSURE: 7734000 -30.7278 -47.1907 52.7566 36.4306 217.847 -54.8593 -58.1265 58.0431 93.2462 PRESSAVG: 7734000 3.57908 0.0466882 -4.63675 0.0466992 31.9871 16.496 -4.63681 16.496 -12.4556 GPRESSAVG: 7734000 3.46644 0.485204 -4.78757 -0.00138305 32.0977 16.4039 -4.91743 16.6224 -12.6297 TIMING: 7734000 CPU: 20342.8, 0.00260297/step Wall: 20342.8, 0.00260297/step, 1.63843 hours remaining, 212.039062 MB of memory in use. ENERGY: 7734000 638.4964 1919.5312 1866.7996 106.7912 -212990.5898 18213.7193 0.0000 0.0000 34438.8052 -155806.4470 298.1394 -190245.2522 -155712.1685 298.7685 66.0328 93.4551 562066.3742 7.7035 7.6448 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7735000 WRITING COORDINATES TO RESTART FILE AT STEP 7735000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7735000 267.857 104.656 7.8574 104.656 55.6514 -125.737 7.8574 -125.736 -30.3789 GPRESSURE: 7735000 278.512 99.8275 39.566 85.337 141.758 -181.839 -12.4181 -101.245 -18.1174 PRESSAVG: 7735000 5.22136 4.96836 -15.3588 4.96836 9.27402 6.03983 -15.3588 6.03986 -5.91426 GPRESSAVG: 7735000 5.28345 4.73333 -15.5018 4.68909 9.03569 6.30522 -15.2632 5.74861 -5.93007 TIMING: 7735000 CPU: 20345.4, 0.00266154/step Wall: 20345.4, 0.00266154/step, 1.67455 hours remaining, 212.039062 MB of memory in use. ENERGY: 7735000 651.0494 1895.0566 1862.8264 104.7887 -213419.2361 18512.3060 0.0000 0.0000 34541.8012 -155851.4079 299.0310 -190393.2090 -155754.1827 299.6296 97.7100 134.0508 562634.6775 2.8604 2.7964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7735000 WRITING VELOCITIES TO RESTART FILE AT STEP 7735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7736000 -21.6215 81.9809 -106.411 81.9817 -144.758 -27.4756 -106.412 -27.4745 -224.9 GPRESSURE: 7736000 -3.59241 137.729 -132.807 101.48 -111.27 47.1224 -135.297 2.59737 -175.566 PRESSAVG: 7736000 -4.87362 -34.3418 5.09241 -34.3417 13.5464 -7.11663 5.0924 -7.11663 -5.21976 GPRESSAVG: 7736000 -4.7601 -34.2976 5.01114 -34.8115 13.648 -7.27706 4.85547 -6.64723 -5.25162 TIMING: 7736000 CPU: 20348.1, 0.00261784/step Wall: 20348.1, 0.00261784/step, 1.64633 hours remaining, 212.039062 MB of memory in use. ENERGY: 7736000 669.5824 1926.9728 1851.3434 121.2292 -213124.1212 17995.0261 0.0000 0.0000 34540.5976 -156019.3696 299.0206 -190559.9672 -155925.0902 298.7047 -130.4265 -96.8093 562712.5683 1.1510 1.2121 LDB: ============= START OF LOAD BALANCING ============== 20352.2 LDB: ============== END OF LOAD BALANCING =============== 20352.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20352.2 LDB: ============= START OF LOAD BALANCING ============== 20352.5 LDB: Largest compute 5798 load 0.024267 is 20.2% of average load 0.120398 LDB: Average compute 0.001361 is 1.1% of average load 0.120398 LDB: TIME 20352.5 LOAD: AVG 0.120398 MAX 0.172989 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 20352.5 LOAD: AVG 0.120398 MAX 0.172989 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 20352.5 LOAD: AVG 0.120398 MAX 0.172989 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 20352.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20352.5 PRESSURE: 7737000 -202.185 -87.6319 50.9042 -87.6318 -83.2261 84.113 50.9055 84.1141 176.133 GPRESSURE: 7737000 -140.575 -71.913 1.60929 -118.328 -11.1257 76.4276 88.8053 16.3809 133.555 PRESSAVG: 7737000 0.066171 -8.08278 -26.9761 -8.08277 9.75953 -18.7479 -26.9761 -18.7478 11.9127 GPRESSAVG: 7737000 -0.205528 -8.01755 -26.7456 -7.58825 9.80218 -19.2287 -26.504 -18.548 12.2789 TIMING: 7737000 CPU: 20350.7, 0.00262234/step Wall: 20350.7, 0.00262234/step, 1.64843 hours remaining, 211.269531 MB of memory in use. ENERGY: 7737000 679.3525 1862.8389 1828.0433 119.9058 -212976.1887 18253.8641 0.0000 0.0000 34450.7904 -155781.3937 298.2431 -190232.1841 -155689.5497 298.6856 -36.4260 -6.0484 562295.7256 7.2461 7.2918 PRESSURE: 7738000 156.263 15.0226 21.6218 15.0223 77.5108 4.02024 21.6214 4.02103 -173.839 GPRESSURE: 7738000 214.469 9.33264 97.476 -7.41122 91.3288 -81.5269 15.1228 94.0076 -144.05 PRESSAVG: 7738000 0.281006 -1.83594 14.856 -1.83594 -15.1175 19.1965 14.856 19.1966 29.7253 GPRESSAVG: 7738000 0.722832 -1.97724 15.3635 -1.96486 -15.1043 19.4257 14.6243 18.9905 29.4834 TIMING: 7738000 CPU: 20353.3, 0.00260518/step Wall: 20353.3, 0.00260518/step, 1.63692 hours remaining, 211.269531 MB of memory in use. ENERGY: 7738000 639.1638 1895.8761 1838.9840 102.7778 -212827.7362 18001.6225 0.0000 0.0000 34746.7246 -155602.5874 300.8051 -190349.3120 -155512.4217 299.1438 19.9783 53.9160 560644.5542 4.9629 5.0340 PRESSURE: 7739000 -217.591 -125.937 21.4663 -125.936 -147.144 29.6392 21.4662 29.6396 69.8714 GPRESSURE: 7739000 -158.861 -116.902 20.0145 -85.2433 -144.362 40.8287 91.6105 36.018 99.4872 PRESSAVG: 7739000 -19.3662 20.036 -8.69313 20.036 7.87078 -2.94735 -8.69316 -2.94733 2.75911 GPRESSAVG: 7739000 -19.5198 20.1626 -9.00387 20.2337 7.84963 -2.96568 -8.49491 -3.01454 3.03134 TIMING: 7739000 CPU: 20355.9, 0.00261669/step Wall: 20355.9, 0.00261669/step, 1.64343 hours remaining, 211.269531 MB of memory in use. ENERGY: 7739000 656.5464 1919.7414 1842.1270 109.7158 -212536.2518 17947.8774 0.0000 0.0000 34603.1534 -155457.0902 299.5622 -190060.2436 -155364.7947 299.4362 -98.2880 -67.9118 561397.9846 -2.9121 -2.8796 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7740000 WRITING COORDINATES TO RESTART FILE AT STEP 7740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7740000 192.417 -127.172 179.148 -127.171 208.288 98.8484 179.148 98.8483 50.033 GPRESSURE: 7740000 217.221 -38.6902 170.36 -190.174 221.262 59.853 198.848 128.958 99.7212 PRESSAVG: 7740000 1.15192 -0.80018 -16.789 -0.800178 11.2675 -20.0172 -16.7889 -20.0172 13.2045 GPRESSAVG: 7740000 1.13878 -0.545698 -16.3758 -1.00496 11.2075 -19.8511 -17.0737 -19.8541 13.4254 TIMING: 7740000 CPU: 20358.9, 0.00296075/step Wall: 20358.9, 0.00296075/step, 1.85869 hours remaining, 211.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7740000 655.6294 1915.2209 1824.8567 101.6524 -212641.6285 18174.0954 0.0000 0.0000 34534.7936 -155435.3801 298.9704 -189970.1736 -155340.4605 300.0679 150.2458 179.4014 561194.0421 8.5413 8.5906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7740000 LDB: ============= START OF LOAD BALANCING ============== 20363 LDB: ============== END OF LOAD BALANCING =============== 20363 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20363 LDB: ============= START OF LOAD BALANCING ============== 20363.3 LDB: Largest compute 5797 load 0.024011 is 19.9% of average load 0.120460 LDB: Average compute 0.001362 is 1.1% of average load 0.120460 LDB: TIME 20363.3 LOAD: AVG 0.12046 MAX 0.170194 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 20363.3 LOAD: AVG 0.12046 MAX 0.170194 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 20363.3 LOAD: AVG 0.12046 MAX 0.170194 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: ============== END OF LOAD BALANCING =============== 20363.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20363.3 PRESSURE: 7741000 20.0707 70.9294 -92.3471 70.9286 187.243 -106.337 -92.3466 -106.336 278.998 GPRESSURE: 7741000 70.7132 -63.1084 1.47041 156.077 184.774 -96.2607 -101.028 -100.528 333.141 PRESSAVG: 7741000 -50.5043 13.2585 5.12012 13.2585 35.3357 14.1578 5.12012 14.1577 20.6912 GPRESSAVG: 7741000 -50.0599 13.2743 5.36879 13.2258 35.0536 14.0477 5.34135 14.3575 20.6797 TIMING: 7741000 CPU: 20361.5, 0.00262573/step Wall: 20361.5, 0.00262573/step, 1.64765 hours remaining, 212.039062 MB of memory in use. ENERGY: 7741000 653.4707 1819.2822 1854.0161 118.8470 -212955.5218 18359.7820 0.0000 0.0000 34497.7893 -155652.3346 298.6500 -190150.1239 -155562.8509 299.4880 162.1039 196.2093 561690.5722 1.8409 1.8911 PRESSURE: 7742000 192.226 -28.8028 203.454 -28.8032 219.935 -44.1858 203.454 -44.1861 234.575 GPRESSURE: 7742000 217.037 -35.7595 253.656 -81.3204 214.502 -28.9234 96.009 -100.399 304.957 PRESSAVG: 7742000 -21.0403 -59.5544 15.9279 -59.5544 29.021 16.4776 15.9279 16.4775 10.4753 GPRESSAVG: 7742000 -20.9285 -59.7016 15.6094 -59.4395 29.2757 16.8581 16.0416 16.1039 10.3001 TIMING: 7742000 CPU: 20364.1, 0.00260911/step Wall: 20364.1, 0.00260911/step, 1.63649 hours remaining, 212.039062 MB of memory in use. ENERGY: 7742000 637.9205 1889.8734 1849.5615 111.1013 -213095.4948 18338.6106 0.0000 0.0000 34344.4159 -155924.0115 297.3222 -190268.4273 -155833.5846 299.5654 215.5787 245.4988 560728.4322 6.1520 6.2158 PRESSURE: 7743000 24.6925 66.8403 -61.1489 66.8414 -105.322 60.075 -61.1488 60.075 -70.1425 GPRESSURE: 7743000 86.2433 -2.23656 38.5648 85.1479 -60.2314 26.6068 -76.4113 52.772 -83.2627 PRESSAVG: 7743000 6.66496 8.22971 -19.5911 8.22971 -14.4898 -6.65402 -19.5911 -6.65401 4.52143 GPRESSAVG: 7743000 6.40134 8.57157 -19.6789 8.11454 -14.6865 -6.77217 -19.7484 -6.77293 4.73003 TIMING: 7743000 CPU: 20366.7, 0.0026102/step Wall: 20366.7, 0.0026102/step, 1.63645 hours remaining, 212.039062 MB of memory in use. ENERGY: 7743000 636.9919 1935.2505 1813.8131 92.5100 -212773.2981 18014.9002 0.0000 0.0000 34467.9493 -155811.8829 298.3917 -190279.8323 -155718.3839 299.1398 -50.2574 -19.0836 563067.2813 -1.1011 -1.1850 PRESSURE: 7744000 -40.5744 122.142 21.6668 122.142 143.134 62.9993 21.6661 62.9996 -41.4547 GPRESSURE: 7744000 -11.0813 124.398 23.7262 74.3051 209.117 22.0897 -27.069 133.744 -39.372 PRESSAVG: 7744000 -18.8824 1.39608 -9.65889 1.39614 16.8349 27.5818 -9.65892 27.5818 11.6452 GPRESSAVG: 7744000 -18.6546 0.970902 -9.35957 1.76911 16.6024 27.991 -9.75784 27.3995 11.7159 TIMING: 7744000 CPU: 20369.3, 0.00261142/step Wall: 20369.3, 0.00261142/step, 1.63649 hours remaining, 212.039062 MB of memory in use. ENERGY: 7744000 642.2651 1920.4913 1809.7059 102.0775 -213001.6031 18188.5473 0.0000 0.0000 34811.1212 -155527.3947 301.3626 -190338.5159 -155428.1559 299.4741 20.3683 52.8878 561958.7705 3.1992 3.2212 LDB: ============= START OF LOAD BALANCING ============== 20373.5 LDB: ============== END OF LOAD BALANCING =============== 20373.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20373.5 LDB: ============= START OF LOAD BALANCING ============== 20373.7 LDB: Largest compute 5798 load 0.024687 is 20.5% of average load 0.120351 LDB: Average compute 0.001357 is 1.1% of average load 0.120351 LDB: TIME 20373.7 LOAD: AVG 0.120351 MAX 0.171161 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.75 MB LDB: TIME 20373.7 LOAD: AVG 0.120351 MAX 0.171161 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: TIME 20373.7 LOAD: AVG 0.120351 MAX 0.171161 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20373.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20373.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7745000 WRITING COORDINATES TO RESTART FILE AT STEP 7745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7745000 -48.0827 0.534527 -39.5221 0.535079 -150.054 -48.866 -39.5217 -48.8652 -223.458 GPRESSURE: 7745000 -33.5927 50.3073 -71.4525 3.88478 -62.7693 -57.5747 -56.8475 55.0903 -215.31 PRESSAVG: 7745000 -3.98161 -6.28203 -32.0644 -6.28204 2.23611 14.3909 -32.0643 14.3909 18.5498 GPRESSAVG: 7745000 -4.08591 -6.1747 -32.1442 -6.01425 2.48521 14.081 -31.9135 14.505 18.4018 TIMING: 7745000 CPU: 20372, 0.00263549/step Wall: 20372, 0.00263549/step, 1.65084 hours remaining, 210.945312 MB of memory in use. ENERGY: 7745000 652.0616 1949.2540 1814.4059 119.9902 -212684.3120 18057.9557 0.0000 0.0000 34580.2031 -155510.4415 299.3635 -190090.6445 -155413.9265 299.7487 -140.5318 -103.8908 562522.4413 5.6014 5.6004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7745000 PRESSURE: 7746000 -196.183 -0.362203 -1.29726 -0.362973 24.5806 -96.6118 -1.29686 -96.6129 -309.985 GPRESSURE: 7746000 -214.485 -111.658 -53.4562 92.757 102.824 -32.4528 -42.3134 -89.6224 -269.583 PRESSAVG: 7746000 -29.2267 -4.99066 -14.2465 -4.99068 20.5417 -5.21781 -14.2465 -5.21784 5.76646 GPRESSAVG: 7746000 -28.9153 -5.05369 -14.1341 -4.98165 20.597 -5.36686 -14.7613 -5.11413 5.41922 TIMING: 7746000 CPU: 20374.6, 0.00260322/step Wall: 20374.6, 0.00260322/step, 1.6299 hours remaining, 210.945312 MB of memory in use. ENERGY: 7746000 629.2693 1864.6842 1808.6670 107.3451 -212418.3965 17760.2989 0.0000 0.0000 34532.3438 -155715.7880 298.9492 -190248.1318 -155621.7603 299.7707 -160.5294 -127.0816 561756.3940 -0.9729 -0.9664 PRESSURE: 7747000 163.357 -12.1505 -240.245 -12.151 130.817 6.683 -240.245 6.68142 -91.7119 GPRESSURE: 7747000 242.879 -55.4485 -275.676 3.7506 92.0566 -36.0248 -314.114 5.95066 -37.8214 PRESSAVG: 7747000 -29.0673 -11.5235 10.5036 -11.5234 57.3265 7.44836 10.5036 7.44838 -14.8039 GPRESSAVG: 7747000 -28.9286 -10.9846 10.7686 -11.6395 57.1798 7.70102 10.5156 7.48948 -14.965 TIMING: 7747000 CPU: 20377.2, 0.0026037/step Wall: 20377.2, 0.0026037/step, 1.62948 hours remaining, 210.945312 MB of memory in use. ENERGY: 7747000 643.0542 1886.9005 1846.0498 120.7937 -212605.0276 18120.7279 0.0000 0.0000 34586.1524 -155401.3490 299.4150 -189987.5015 -155312.1308 299.5770 67.4873 99.0381 562820.9510 4.4851 4.4287 PRESSURE: 7748000 13.3626 139.137 0.544742 139.137 -87.0408 15.3934 0.544681 15.3938 -157.759 GPRESSURE: 7748000 4.2124 151.59 -16.4036 40.5507 -62.2034 -26.0988 104.905 68.8261 -84.6853 PRESSAVG: 7748000 26.5448 0.72841 -19.2194 0.728414 0.555514 -38.5505 -19.2194 -38.5505 -7.96722 GPRESSAVG: 7748000 26.5571 0.34484 -19.7341 1.02023 0.629597 -38.8216 -19.0738 -38.6237 -7.81679 TIMING: 7748000 CPU: 20379.8, 0.00260394/step Wall: 20379.8, 0.00260394/step, 1.62891 hours remaining, 210.945312 MB of memory in use. ENERGY: 7748000 606.7139 1892.7429 1826.8048 97.8985 -212387.0621 17900.3454 0.0000 0.0000 34511.2903 -155551.2663 298.7669 -190062.5566 -155452.0221 300.0257 -77.1456 -47.5588 562542.1999 6.3777 6.4566 LDB: ============= START OF LOAD BALANCING ============== 20383.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20383.9 LDB: =============== DONE WITH MIGRATION ================ 20383.9 LDB: ============= START OF LOAD BALANCING ============== 20384.2 LDB: Largest compute 5798 load 0.023811 is 19.8% of average load 0.120380 LDB: Average compute 0.001356 is 1.1% of average load 0.120380 LDB: TIME 20384.2 LOAD: AVG 0.12038 MAX 0.170526 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 20384.2 LOAD: AVG 0.12038 MAX 0.170526 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: TIME 20384.2 LOAD: AVG 0.12038 MAX 0.170526 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20384.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20384.2 PRESSURE: 7749000 -63.9682 -245.749 -125.168 -245.749 86.2509 135.367 -125.169 135.367 123.217 GPRESSURE: 7749000 60.4755 -202.973 -84.4982 -302.437 66.166 130.566 -141.116 102.717 131.682 PRESSAVG: 7749000 -30.6788 18.3337 -28.3463 18.3337 25.0103 -2.0004 -28.3463 -2.00041 0.354507 GPRESSAVG: 7749000 -30.6888 18.6309 -27.9405 18.2024 25.0763 -2.23813 -28.3751 -1.78117 0.407969 TIMING: 7749000 CPU: 20382.4, 0.0026207/step Wall: 20382.4, 0.0026207/step, 1.63866 hours remaining, 211.710938 MB of memory in use. ENERGY: 7749000 616.7491 1946.9521 1839.1999 107.9767 -212872.7901 18038.0384 0.0000 0.0000 34347.2113 -155976.6626 297.3464 -190323.8739 -155878.9855 298.9487 48.5000 86.1078 562649.0051 -1.7714 -1.7349 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7750000 WRITING COORDINATES TO RESTART FILE AT STEP 7750000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7750000 -190.11 -63.2524 43.4335 -63.2525 119.402 79.5871 43.434 79.5866 -198.65 GPRESSURE: 7750000 -163.654 -11.6875 -53.2943 -84.5021 159.562 40.2331 113.299 37.6266 -171.506 PRESSAVG: 7750000 5.32214 27.8255 1.40847 27.8255 4.10325 -10.361 1.40848 -10.361 -2.75078 GPRESSAVG: 7750000 5.2454 27.9915 1.67156 27.7518 3.94667 -9.66627 1.66083 -11.1065 -2.62182 TIMING: 7750000 CPU: 20385, 0.00266114/step Wall: 20385, 0.00266114/step, 1.66321 hours remaining, 211.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7750000 628.4448 1861.2373 1838.2185 107.0174 -212987.7920 18239.8267 0.0000 0.0000 34434.2456 -155878.8017 298.0999 -190313.0473 -155782.3919 298.4426 -89.7861 -58.5328 563676.4343 2.2249 2.1901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7750000 WRITING VELOCITIES TO RESTART FILE AT STEP 7750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7751000 -72.3475 176.78 162.908 176.78 -114.455 -74.0696 162.909 -74.0706 -131.76 GPRESSURE: 7751000 -17.9988 81.7257 105.114 254.924 -85.8907 -56.2355 181.617 -108.934 -118.994 PRESSAVG: 7751000 15.4465 -20.4229 -0.682055 -20.4229 16.8196 -34.3142 -0.682036 -34.3142 -32.208 GPRESSAVG: 7751000 15.6681 -20.7028 -1.33927 -20.4651 16.7757 -34.5718 -0.847166 -34.3549 -32.4821 TIMING: 7751000 CPU: 20387.7, 0.00261585/step Wall: 20387.7, 0.00261585/step, 1.63418 hours remaining, 211.914062 MB of memory in use. ENERGY: 7751000 638.5565 1856.4304 1832.1815 102.7399 -212768.1006 17941.7354 0.0000 0.0000 34679.9826 -155716.4743 300.2273 -190396.4569 -155622.8882 299.1184 -106.1876 -74.2944 561848.7244 0.0194 -0.0128 PRESSURE: 7752000 -10.5299 140.945 45.6252 140.946 -157.717 -19.5278 45.6255 -19.5264 -319.85 GPRESSURE: 7752000 11.5848 68.1614 68.8514 109.299 -128.357 -32.314 60.2103 2.95295 -269.934 PRESSAVG: 7752000 -12.5273 13.9155 12.463 13.9155 27.6678 -5.18312 12.463 -5.18314 0.433506 GPRESSAVG: 7752000 -12.3838 13.9172 12.8751 13.9021 27.7112 -5.37127 12.5885 -4.39272 0.302135 TIMING: 7752000 CPU: 20390.3, 0.00260232/step Wall: 20390.3, 0.00260232/step, 1.625 hours remaining, 211.914062 MB of memory in use. ENERGY: 7752000 647.2888 1908.3141 1823.3542 109.5362 -212248.3633 17800.5863 0.0000 0.0000 34615.4657 -155343.8180 299.6687 -189959.2836 -155246.5107 299.8395 -162.6989 -128.9023 563736.3177 5.1913 5.2098 LDB: ============= START OF LOAD BALANCING ============== 20394.4 LDB: ============== END OF LOAD BALANCING =============== 20394.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20394.4 LDB: ============= START OF LOAD BALANCING ============== 20394.7 LDB: Largest compute 5798 load 0.023443 is 19.5% of average load 0.120380 LDB: Average compute 0.001358 is 1.1% of average load 0.120380 LDB: TIME 20394.7 LOAD: AVG 0.12038 MAX 0.170953 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.184 MB LDB: TIME 20394.7 LOAD: AVG 0.12038 MAX 0.170953 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.207 MB LDB: TIME 20394.7 LOAD: AVG 0.12038 MAX 0.170953 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.207 MB LDB: ============== END OF LOAD BALANCING =============== 20394.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20394.7 PRESSURE: 7753000 -116.735 -70.0771 -14.9528 -70.0775 -39.9737 55.9731 -14.9542 55.9718 133.981 GPRESSURE: 7753000 -95.3302 -17.8112 -106.629 -75.8143 -15.9124 34.5969 17.9208 76.9939 192.246 PRESSAVG: 7753000 1.63585 -17.159 15.1707 -17.1591 18.1393 -9.08285 15.1707 -9.08283 6.42199 GPRESSAVG: 7753000 1.64022 -16.6562 14.8035 -17.3338 18.1288 -9.16333 15.032 -9.6 6.59105 TIMING: 7753000 CPU: 20392.9, 0.00261406/step Wall: 20392.9, 0.00261406/step, 1.63161 hours remaining, 212.289062 MB of memory in use. ENERGY: 7753000 638.4318 1869.3572 1834.3265 105.5108 -212523.8426 18024.2261 0.0000 0.0000 34762.1970 -155289.7932 300.9390 -190051.9903 -155189.5837 300.3332 -7.5760 27.0012 563045.7600 8.7324 8.7867 PRESSURE: 7754000 -64.4329 -70.7712 -14.5843 -70.7716 -7.53106 222.007 -14.5843 222.008 310.019 GPRESSURE: 7754000 -47.7644 -93.8693 -118.814 -16.7967 71.2138 223.959 1.50198 253.89 327.993 PRESSAVG: 7754000 5.93563 4.03847 1.64912 4.0385 -27.899 38.2373 1.64913 38.2373 17.534 GPRESSAVG: 7754000 5.85516 3.44168 1.21832 4.22004 -27.8788 38.3751 1.41216 38.0765 17.3289 TIMING: 7754000 CPU: 20395.5, 0.00260187/step Wall: 20395.5, 0.00260187/step, 1.62328 hours remaining, 212.554688 MB of memory in use. ENERGY: 7754000 643.3819 1840.4231 1822.7817 99.9292 -213143.5502 18520.4578 0.0000 0.0000 34859.6779 -155356.8987 301.7829 -190216.5766 -155257.0036 301.0771 79.3517 117.1474 563280.9114 -1.4765 -1.5649 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7755000 WRITING COORDINATES TO RESTART FILE AT STEP 7755000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7755000 -96.9066 -89.5352 -90.3994 -89.5362 -108.108 129.926 -90.3996 129.926 -68.7274 GPRESSURE: 7755000 -49.6727 -85.5054 -82.3562 -165.582 -42.892 71.3682 3.68678 111.666 -89.7843 PRESSAVG: 7755000 7.35751 14.8874 -2.62825 14.8874 2.11317 16.9049 -2.62825 16.9049 -13.2733 GPRESSAVG: 7755000 7.25065 15.5486 -2.2506 14.3832 1.80947 17.1192 -2.83519 16.6866 -13.0761 TIMING: 7755000 CPU: 20398.1, 0.00263124/step Wall: 20398.1, 0.00263124/step, 1.64087 hours remaining, 212.761719 MB of memory in use. ENERGY: 7755000 609.3739 1913.1312 1841.3421 103.3080 -212556.2921 17934.1914 0.0000 0.0000 34772.1353 -155382.8101 301.0250 -190154.9454 -155285.5049 300.1995 -91.2473 -60.7830 562789.2234 -1.2675 -1.3386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7755000 WRITING VELOCITIES TO RESTART FILE AT STEP 7755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7756000 -74.5034 -68.1451 34.2329 -68.1445 -313.149 -72.1135 34.2324 -72.1137 -131.518 GPRESSURE: 7756000 -40.3612 -63.1738 -42.2724 -56.5833 -302.868 -35.8282 61.0246 -66.7655 -83.7186 PRESSAVG: 7756000 -10.8988 -18.5973 2.74017 -18.5973 22.4858 5.32276 2.74016 5.32272 -27.9206 GPRESSAVG: 7756000 -10.7678 -18.5115 2.39123 -18.5011 22.4665 5.0399 3.16264 5.56607 -27.9854 TIMING: 7756000 CPU: 20400.7, 0.00260786/step Wall: 20400.7, 0.00260786/step, 1.62557 hours remaining, 212.761719 MB of memory in use. ENERGY: 7756000 629.8278 1887.1464 1852.6906 116.1033 -212531.5459 17854.1380 0.0000 0.0000 34521.9420 -155669.6978 298.8591 -190191.6398 -155579.4108 299.6530 -173.0569 -142.3160 562925.9531 -5.4445 -5.4289 LDB: ============= START OF LOAD BALANCING ============== 20404.9 LDB: ============== END OF LOAD BALANCING =============== 20404.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20404.9 LDB: ============= START OF LOAD BALANCING ============== 20405.1 LDB: Largest compute 5798 load 0.023571 is 19.6% of average load 0.120390 LDB: Average compute 0.001365 is 1.1% of average load 0.120390 LDB: TIME 20405.1 LOAD: AVG 0.12039 MAX 0.172733 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 20405.1 LOAD: AVG 0.12039 MAX 0.172733 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.277 MB LDB: TIME 20405.1 LOAD: AVG 0.12039 MAX 0.172733 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.277 MB LDB: ============== END OF LOAD BALANCING =============== 20405.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20405.1 PRESSURE: 7757000 267.455 44.5145 98.7653 44.5151 -81.8503 -57.078 98.7645 -57.0787 23.2094 GPRESSURE: 7757000 288.18 36.4437 89.4076 46.0295 -38.4547 -43.2834 169.622 -51.4813 48.5142 PRESSAVG: 7757000 17.1554 -10.2297 7.37511 -10.2297 -17.8215 31.7152 7.37511 31.7152 13.4717 GPRESSAVG: 7757000 17.0394 -10.7465 7.84335 -9.9378 -17.6071 31.908 7.11449 31.2178 13.3864 TIMING: 7757000 CPU: 20403.3, 0.0026154/step Wall: 20403.3, 0.0026154/step, 1.62954 hours remaining, 211.070312 MB of memory in use. ENERGY: 7757000 594.0031 1889.2670 1826.2138 103.2277 -213134.7584 18205.6386 0.0000 0.0000 34617.5231 -155898.8851 299.6866 -190516.4083 -155796.4305 299.5047 69.6047 99.4131 561592.4198 4.2685 4.2729 PRESSURE: 7758000 35.4007 -36.4006 124.044 -36.4004 13.5279 -132.617 124.043 -132.616 111.566 GPRESSURE: 7758000 54.8424 -77.6147 69.5453 47.6442 123.831 -220.499 200.019 -114.032 89.456 PRESSAVG: 7758000 28.8036 18.5596 24.5868 18.5596 -3.71455 -30.8156 24.5868 -30.8156 -8.73688 GPRESSAVG: 7758000 29.0897 18.5385 24.5336 18.9622 -3.97384 -30.8535 24.4416 -30.5331 -8.73554 TIMING: 7758000 CPU: 20405.9, 0.00260803/step Wall: 20405.9, 0.00260803/step, 1.62422 hours remaining, 211.269531 MB of memory in use. ENERGY: 7758000 640.1616 1850.6496 1866.3555 105.5575 -212936.4339 18109.8121 0.0000 0.0000 34647.8030 -155716.0946 299.9487 -190363.8976 -155622.8302 299.1496 53.4983 89.3765 561027.8239 5.4507 5.4601 PRESSURE: 7759000 42.2744 35.4686 182.044 35.4687 -106.381 -61.7182 182.045 -61.7177 -143.077 GPRESSURE: 7759000 14.8704 104.47 85.2813 59.5917 -33.8633 -6.47 136.988 -78.126 -107.959 PRESSAVG: 7759000 -14.7832 48.7275 13.0529 48.7275 13.2897 33.8303 13.0529 33.8303 6.92794 GPRESSAVG: 7759000 -15.1687 48.8536 12.6453 48.3708 13.359 33.892 13.5211 33.5256 6.97384 TIMING: 7759000 CPU: 20408.6, 0.00261085/step Wall: 20408.6, 0.00261085/step, 1.62525 hours remaining, 211.269531 MB of memory in use. ENERGY: 7759000 627.6357 1867.4643 1849.3213 122.1298 -212606.1068 18000.3376 0.0000 0.0000 34370.6695 -155768.5487 297.5495 -190139.2182 -155674.8178 299.4664 -69.0612 -42.3172 562121.6139 1.8115 1.7214 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7760000 WRITING COORDINATES TO RESTART FILE AT STEP 7760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7760000 -148.052 57.0724 139.241 57.0728 177.433 53.107 139.241 53.106 -87.7371 GPRESSURE: 7760000 -40.8347 62.4034 131.257 81.3694 171.4 -36.4996 224.125 150.42 -88.7866 PRESSAVG: 7760000 1.95643 -6.40157 -0.189615 -6.40159 5.89215 3.82761 -0.189602 3.82762 1.16779 GPRESSAVG: 7760000 2.33203 -5.93932 0.523777 -6.76639 5.75894 3.49825 -0.565743 4.30633 1.07445 TIMING: 7760000 CPU: 20411.2, 0.00261798/step Wall: 20411.2, 0.00261798/step, 1.62896 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7760000 616.1860 1858.3649 1843.2547 110.6268 -212939.6397 18115.7433 0.0000 0.0000 34576.0020 -155819.4621 299.3271 -190395.4641 -155726.6732 299.0006 -19.4520 13.9263 560569.9582 3.0055 3.0551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7760000 WRITING VELOCITIES TO RESTART FILE AT STEP 7760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20415.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20415.3 LDB: =============== DONE WITH MIGRATION ================ 20415.3 LDB: ============= START OF LOAD BALANCING ============== 20415.6 LDB: Largest compute 5798 load 0.022646 is 18.8% of average load 0.120317 LDB: Average compute 0.001361 is 1.1% of average load 0.120317 LDB: TIME 20415.6 LOAD: AVG 0.120317 MAX 0.173122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 20415.6 LOAD: AVG 0.120317 MAX 0.173122 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.809 MB LDB: TIME 20415.6 LOAD: AVG 0.120317 MAX 0.173122 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.809 MB LDB: ============== END OF LOAD BALANCING =============== 20415.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20415.6 PRESSURE: 7761000 61.5748 -141.594 -2.85089 -141.594 -267.251 41.7319 -2.85296 41.7324 65.7853 GPRESSURE: 7761000 73.1761 -141.461 -18.9104 -166.231 -183.734 29.4215 13.7588 91.5198 82.0492 PRESSAVG: 7761000 -17.5877 30.3601 -3.98296 30.3601 14.8277 21.1386 -3.98297 21.1386 14.6525 GPRESSAVG: 7761000 -17.3719 30.0751 -4.52003 30.3295 14.8783 21.3503 -3.49247 21.322 14.3872 TIMING: 7761000 CPU: 20413.8, 0.00262968/step Wall: 20413.8, 0.00262968/step, 1.63552 hours remaining, 212.152344 MB of memory in use. ENERGY: 7761000 643.6247 1898.3982 1832.9575 104.8795 -212966.0875 18094.6182 0.0000 0.0000 34499.1528 -155892.4567 298.6618 -190391.6095 -155801.3705 298.7434 -46.6303 -9.5029 562554.1031 3.9641 3.9645 PRESSURE: 7762000 -161.844 69.7237 -75.0652 69.7238 -254.284 115.493 -75.0648 115.492 -232.19 GPRESSURE: 7762000 -167.433 146.745 -62.1458 44.3116 -273.93 185.801 -57.2675 172.666 -129.428 PRESSAVG: 7762000 -8.96517 -14.4005 17.3717 -14.4005 19.4714 3.39435 17.3717 3.39433 -6.4515 GPRESSAVG: 7762000 -8.97958 -14.2782 16.8049 -14.1361 19.4986 3.4358 17.5235 2.80358 -6.43191 TIMING: 7762000 CPU: 20416.4, 0.00259773/step Wall: 20416.4, 0.00259773/step, 1.61492 hours remaining, 212.152344 MB of memory in use. ENERGY: 7762000 664.9139 1863.6123 1858.2622 116.3806 -212695.0044 17952.5185 0.0000 0.0000 34357.9331 -155881.3837 297.4393 -190239.3169 -155783.2295 299.0752 -216.1061 -190.2635 563757.2563 1.3516 1.3624 PRESSURE: 7763000 -62.341 27.0828 -183.193 27.0824 248.589 7.07263 -183.192 7.07338 -42.2728 GPRESSURE: 7763000 -2.87577 -47.9287 -229.028 26.6015 291.941 -33.9027 -133.776 6.1721 -43.6383 PRESSAVG: 7763000 13.793 11.9964 -4.68692 11.9964 -2.63471 5.27635 -4.68693 5.27638 -25.7166 GPRESSAVG: 7763000 13.9526 12.0448 -3.71092 12.0266 -2.64292 5.47434 -5.36274 5.46036 -25.9648 TIMING: 7763000 CPU: 20419, 0.0026009/step Wall: 20419, 0.0026009/step, 1.61617 hours remaining, 212.152344 MB of memory in use. ENERGY: 7763000 639.1794 1887.2445 1848.9300 102.3370 -213452.2659 18449.6781 0.0000 0.0000 34378.0592 -156146.8376 297.6135 -190524.8969 -156051.9671 298.8436 47.9918 81.8091 562092.9088 -4.8528 -4.8850 PRESSURE: 7764000 -246.264 106.673 -53.03 106.672 -77.7994 20.1859 -53.03 20.184 -16.3386 GPRESSURE: 7764000 -222.417 132.221 -8.98028 141.519 -42.0486 -7.86353 -36.7018 3.01222 20.9871 PRESSAVG: 7764000 -25.0938 18.3072 21.899 18.3072 33.7865 -9.81961 21.899 -9.81962 -12.3106 GPRESSAVG: 7764000 -24.9888 17.8586 21.4786 18.3278 34.0385 -9.88896 21.9045 -10.2032 -12.2311 TIMING: 7764000 CPU: 20421.6, 0.00260419/step Wall: 20421.6, 0.00260419/step, 1.61749 hours remaining, 212.152344 MB of memory in use. ENERGY: 7764000 630.9414 1851.0497 1874.8959 108.9424 -213005.6234 17991.5428 0.0000 0.0000 34394.2692 -156153.9820 297.7538 -190548.2512 -156055.6111 298.1190 -113.4674 -81.1596 561576.7195 -1.2060 -1.0604 LDB: ============= START OF LOAD BALANCING ============== 20425.8 LDB: ============== END OF LOAD BALANCING =============== 20425.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20425.8 LDB: ============= START OF LOAD BALANCING ============== 20426 LDB: Largest compute 5797 load 0.023583 is 19.6% of average load 0.120395 LDB: Average compute 0.001362 is 1.1% of average load 0.120395 LDB: TIME 20426 LOAD: AVG 0.120395 MAX 0.171635 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.902 MB LDB: TIME 20426 LOAD: AVG 0.120395 MAX 0.171635 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: TIME 20426 LOAD: AVG 0.120395 MAX 0.171635 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: ============== END OF LOAD BALANCING =============== 20426 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20426 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7765000 WRITING COORDINATES TO RESTART FILE AT STEP 7765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7765000 9.91826 -40.9753 37.3551 -40.9755 121.165 121.824 37.3546 121.824 97.4983 GPRESSURE: 7765000 95.5147 -24.1851 30.5547 -38.8007 152.701 128.052 78.8253 45.6153 82.6897 PRESSAVG: 7765000 7.36269 0.871907 40.1836 0.871878 24.8205 -9.68692 40.1836 -9.6869 -35.1257 GPRESSAVG: 7765000 7.22542 1.14077 39.9605 0.501332 24.8167 -9.55438 40.5316 -9.51657 -34.8658 TIMING: 7765000 CPU: 20424.3, 0.00268205/step Wall: 20424.3, 0.00268205/step, 1.6651 hours remaining, 211.652344 MB of memory in use. ENERGY: 7765000 645.4175 1907.4890 1852.3967 112.3627 -213656.3150 18491.2754 0.0000 0.0000 34645.1553 -156002.2182 299.9258 -190647.3735 -155904.9386 298.4841 76.1937 110.3017 562039.0537 -0.9808 -0.9412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7765000 PRESSURE: 7766000 -125.558 13.8326 -20.467 13.8319 5.24946 -208.143 -20.4664 -208.142 -307.315 GPRESSURE: 7766000 -155.269 24.7648 -27.0867 11.413 26.8721 -123.652 10.1268 -235.963 -204.654 PRESSAVG: 7766000 -26.5978 6.85293 -0.430018 6.8529 37.9291 2.4192 -0.430019 2.41921 -6.90073 GPRESSAVG: 7766000 -26.6639 6.6409 -0.654995 6.89501 37.7951 2.16595 -0.390752 2.68578 -6.76549 TIMING: 7766000 CPU: 20426.9, 0.0026032/step Wall: 20426.9, 0.0026032/step, 1.61543 hours remaining, 211.652344 MB of memory in use. ENERGY: 7766000 631.6461 1878.3951 1854.0039 110.8552 -212997.4566 17895.2226 0.0000 0.0000 34740.6426 -155886.6911 300.7524 -190627.3337 -155785.4046 298.1676 -142.5412 -111.0170 562850.3779 1.4769 1.4552 PRESSURE: 7767000 -276 -24.8008 -17.3479 -24.8014 -73.7611 69.0666 -17.3483 69.0661 -280.817 GPRESSURE: 7767000 -214.17 -15.5308 26.8618 -76.0013 -76.3829 48.1306 -11.277 75.8216 -228.958 PRESSAVG: 7767000 -1.73722 9.67477 9.4642 9.67472 -23.5154 -15.4716 9.46419 -15.4716 29.6859 GPRESSAVG: 7767000 -1.83757 9.41286 9.71882 9.61859 -23.5496 -15.4678 9.0993 -15.2322 29.8461 TIMING: 7767000 CPU: 20429.5, 0.0026102/step Wall: 20429.5, 0.0026102/step, 1.61905 hours remaining, 211.652344 MB of memory in use. ENERGY: 7767000 664.7873 1837.8099 1856.3473 113.9448 -212867.7077 18149.0233 0.0000 0.0000 34216.4161 -156029.3790 296.2141 -190245.7951 -155935.8903 298.8276 -210.1926 -173.1703 563964.0484 1.4778 1.4863 PRESSURE: 7768000 15.688 -108.686 77.1557 -108.686 -162.063 -24.8933 77.1562 -24.8935 -159.441 GPRESSURE: 7768000 134.27 -191.821 100.399 25.4015 -111.275 -45.8734 -91.9671 -100.22 -224.74 PRESSAVG: 7768000 0.130064 -0.601129 -5.96936 -0.601121 24.7254 -30.2716 -5.96932 -30.2715 -15.8126 GPRESSAVG: 7768000 0.112999 -0.235014 -6.10297 -0.313621 24.8247 -30.2095 -5.73215 -30.5982 -15.9574 TIMING: 7768000 CPU: 20432.1, 0.00261768/step Wall: 20432.1, 0.00261768/step, 1.62296 hours remaining, 211.652344 MB of memory in use. ENERGY: 7768000 664.4832 1844.7374 1844.9326 110.8894 -213374.9855 18044.5032 0.0000 0.0000 34413.1258 -156452.3138 297.9171 -190865.4396 -156356.2592 297.9108 -101.9386 -67.2482 561404.0021 3.0143 2.9934 LDB: ============= START OF LOAD BALANCING ============== 20436.3 LDB: ============== END OF LOAD BALANCING =============== 20436.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20436.3 LDB: ============= START OF LOAD BALANCING ============== 20436.5 LDB: Largest compute 5798 load 0.023119 is 19.2% of average load 0.120306 LDB: Average compute 0.001366 is 1.1% of average load 0.120306 LDB: TIME 20436.5 LOAD: AVG 0.120306 MAX 0.173483 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 20436.5 LOAD: AVG 0.120306 MAX 0.173483 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 20436.5 LOAD: AVG 0.120306 MAX 0.173483 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 20436.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20436.5 PRESSURE: 7769000 175.54 -81.3514 -83.8448 -81.3523 228.262 178.846 -83.8446 178.846 -12.0141 GPRESSURE: 7769000 157.1 -95.3786 -47.0801 -107.065 287.589 163.121 -18.6846 130.173 43.0001 PRESSAVG: 7769000 12.1364 -8.61875 32.268 -8.61872 -25.301 6.91731 32.2681 6.91732 11.1299 GPRESSAVG: 7769000 11.7851 -9.28251 31.9124 -8.58385 -25.2944 7.07911 32.6653 6.82809 10.9981 TIMING: 7769000 CPU: 20434.7, 0.00262284/step Wall: 20434.7, 0.00262284/step, 1.62543 hours remaining, 212.039062 MB of memory in use. ENERGY: 7769000 625.3571 1823.0574 1824.3248 111.1484 -213650.5706 18673.7059 0.0000 0.0000 34107.9023 -156485.0749 295.2747 -190592.9771 -156394.3234 297.3079 130.5959 162.5630 561727.9357 -0.6782 -0.8371 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7770000 WRITING COORDINATES TO RESTART FILE AT STEP 7770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7770000 -340.423 64.6125 43.5737 64.6118 -168.195 32.7781 43.5747 32.7795 117.237 GPRESSURE: 7770000 -252.299 124.046 -35.309 52.5568 -161.853 129.163 120.954 13.1232 119.1 PRESSAVG: 7770000 -14.6643 28.5946 17.0766 28.5946 -33.8262 -27.0967 17.0766 -27.0967 36.8863 GPRESSAVG: 7770000 -14.3846 29.0598 17.1057 28.2543 -34.0574 -26.9976 16.9742 -27.2353 36.6038 TIMING: 7770000 CPU: 20437.4, 0.00263851/step Wall: 20437.4, 0.00263851/step, 1.63441 hours remaining, 212.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7770000 619.9584 1847.8193 1856.0570 100.7597 -213130.6322 17967.6842 0.0000 0.0000 34423.6495 -156314.7041 298.0082 -190738.3536 -156218.8485 298.0160 -130.4603 -98.3507 561724.3393 -3.8680 -3.9461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7770000 WRITING VELOCITIES TO RESTART FILE AT STEP 7770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7771000 108.457 45.2556 97.0639 45.2554 130.517 13.9511 97.0648 13.9507 120.635 GPRESSURE: 7771000 131.098 11.7402 152.731 80.5908 182.022 11.2074 75.3036 49.0211 144.643 PRESSAVG: 7771000 8.76458 13.7194 3.35853 13.7194 37.8394 19.2676 3.35855 19.2676 -39.2225 GPRESSAVG: 7771000 8.37838 13.7297 3.45491 14.1091 37.9256 19.2628 3.12623 19.3096 -38.9242 TIMING: 7771000 CPU: 20440, 0.00261087/step Wall: 20440, 0.00261087/step, 1.61656 hours remaining, 212.367188 MB of memory in use. ENERGY: 7771000 634.3489 1919.1722 1841.9199 97.1646 -213254.0472 18237.8493 0.0000 0.0000 34756.7645 -155766.8279 300.8920 -190523.5924 -155671.4260 298.5520 119.8694 152.5875 561523.9618 2.4605 2.4599 PRESSURE: 7772000 -156.184 18.2248 108.973 18.224 -164.873 -154.489 108.973 -154.489 -144.317 GPRESSURE: 7772000 -105.813 83.1782 42.1709 -57.828 -126.525 -164.521 141.636 -144.873 -136.616 PRESSAVG: 7772000 -2.45253 -2.10928 0.660258 -2.10924 -5.07163 11.1824 0.660263 11.1825 12.5253 GPRESSAVG: 7772000 -2.49458 -2.11202 1.05756 -2.69812 -4.86497 10.7705 0.0382773 11.9751 12.397 TIMING: 7772000 CPU: 20442.6, 0.00260492/step Wall: 20442.6, 0.00260492/step, 1.61215 hours remaining, 212.367188 MB of memory in use. ENERGY: 7772000 666.3763 1876.6100 1852.5002 101.1217 -212692.2435 17775.0150 0.0000 0.0000 34546.1789 -155874.4414 299.0689 -190420.6203 -155785.7794 299.1204 -155.1249 -122.9848 561908.0961 1.6670 1.6791 LDB: ============= START OF LOAD BALANCING ============== 20446.7 LDB: ============== END OF LOAD BALANCING =============== 20446.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20446.7 LDB: ============= START OF LOAD BALANCING ============== 20447 LDB: Largest compute 5797 load 0.023777 is 19.8% of average load 0.120295 LDB: Average compute 0.001365 is 1.1% of average load 0.120295 LDB: TIME 20447 LOAD: AVG 0.120295 MAX 0.174683 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 20447 LOAD: AVG 0.120295 MAX 0.174683 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.5 MB LDB: TIME 20447 LOAD: AVG 0.120295 MAX 0.174683 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.5 MB LDB: ============== END OF LOAD BALANCING =============== 20447 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20447 PRESSURE: 7773000 -202.949 -95.1348 14.2363 -95.1341 -28.5521 -47.4895 14.2359 -47.4903 135.009 GPRESSURE: 7773000 -162.124 -144.227 16.2775 -106.531 42.736 -31.939 68.9285 -29.1913 120.133 PRESSAVG: 7773000 23.6706 2.79375 -2.22758 2.79377 3.10748 -32.7057 -2.22758 -32.7057 -35.6783 GPRESSAVG: 7773000 23.8343 2.62658 -2.23372 3.47608 2.92477 -32.6167 -2.11011 -32.8975 -35.8246 TIMING: 7773000 CPU: 20445.2, 0.00262993/step Wall: 20445.2, 0.00262993/step, 1.6269 hours remaining, 210.757812 MB of memory in use. ENERGY: 7773000 651.5847 1865.4999 1832.8871 108.8736 -212976.9701 18086.1855 0.0000 0.0000 34428.6987 -156003.2406 298.0519 -190431.9393 -155914.5047 298.5144 -32.1640 0.2481 562285.3864 -2.9668 -3.0218 PRESSURE: 7774000 -244.031 -162.558 -19.5886 -162.556 -103.617 54.5062 -19.5884 54.5082 -17.1714 GPRESSURE: 7774000 -215.326 -182.509 -17.4277 -258.307 -74.1525 62.608 13.8442 103.897 23.7083 PRESSAVG: 7774000 -20.7939 -29.6682 16.1071 -29.6682 -13.2702 -8.92683 16.1071 -8.92683 44.154 GPRESSAVG: 7774000 -20.6393 -29.2507 15.5664 -30.0404 -13.4601 -8.51674 16.3592 -9.12117 44.1226 TIMING: 7774000 CPU: 20447.8, 0.00260974/step Wall: 20447.8, 0.00260974/step, 1.61369 hours remaining, 210.757812 MB of memory in use. ENERGY: 7774000 646.4281 1908.0344 1856.2024 104.4182 -212697.6401 18027.6369 0.0000 0.0000 34569.2199 -155585.7002 299.2684 -190154.9201 -155484.5850 299.0566 -121.6067 -88.5900 562854.2109 3.3633 3.3411 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7775000 WRITING COORDINATES TO RESTART FILE AT STEP 7775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7775000 108.595 -35.7384 -246.659 -35.7375 89.7312 -127.542 -246.659 -127.542 16.4321 GPRESSURE: 7775000 135.451 -14.1999 -156.659 39.2342 118.27 -28.0161 -284.27 -196.787 48.5678 PRESSAVG: 7775000 -30.6105 16.4796 -38.8998 16.4795 6.05716 47.1976 -38.8998 47.1976 38.075 GPRESSAVG: 7775000 -30.7531 16.4395 -38.6602 16.6332 5.94345 46.992 -38.9581 47.4458 37.9473 TIMING: 7775000 CPU: 20450.5, 0.00261836/step Wall: 20450.5, 0.00261836/step, 1.61829 hours remaining, 210.757812 MB of memory in use. ENERGY: 7775000 603.5003 1972.3136 1874.4012 119.1571 -213481.2993 18375.7800 0.0000 0.0000 34531.4191 -156004.7280 298.9411 -190536.1471 -155914.0560 299.0740 71.5861 100.7629 561144.1308 4.5072 4.3792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7775000 PRESSURE: 7776000 -27.5628 -50.2678 -37.5813 -50.267 2.83207 54.6877 -37.5817 54.6872 102.142 GPRESSURE: 7776000 45.4583 -89.6079 -99.7709 -7.98624 -39.007 88.8632 13.103 11.8317 174.691 PRESSAVG: 7776000 21.2457 18.8286 -24.4954 18.8286 -6.7671 43.055 -24.4954 43.0549 -8.05141 GPRESSAVG: 7776000 21.2395 18.4857 -24.81 18.4977 -6.92775 43.0902 -24.2613 42.7806 -7.73517 TIMING: 7776000 CPU: 20453.1, 0.00260565/step Wall: 20453.1, 0.00260565/step, 1.60971 hours remaining, 210.757812 MB of memory in use. ENERGY: 7776000 635.4767 1910.7318 1831.3957 97.1893 -212969.1730 18225.1078 0.0000 0.0000 34521.1836 -155748.0881 298.8525 -190269.2717 -155652.5422 299.3217 25.8036 60.3807 563049.4936 2.1424 2.1922 LDB: ============= START OF LOAD BALANCING ============== 20457.2 LDB: ============== END OF LOAD BALANCING =============== 20457.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20457.2 LDB: ============= START OF LOAD BALANCING ============== 20457.5 LDB: Largest compute 5797 load 0.024289 is 20.2% of average load 0.120462 LDB: Average compute 0.001363 is 1.1% of average load 0.120462 LDB: TIME 20457.5 LOAD: AVG 0.120462 MAX 0.170485 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 20457.5 LOAD: AVG 0.120462 MAX 0.170485 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 20457.5 LOAD: AVG 0.120462 MAX 0.170485 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20457.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20457.5 PRESSURE: 7777000 122.16 40.591 -66.3369 40.5919 -111.152 18.0972 -66.3378 18.0963 -54.9402 GPRESSURE: 7777000 154.792 14.2625 -38.6585 81.2348 -59.3106 37.9106 -78.8299 10.9205 -43.1388 PRESSAVG: 7777000 16.6601 -2.93517 8.95665 -2.93518 19.4253 -7.76617 8.95664 -7.76617 -43.4887 GPRESSAVG: 7777000 16.8894 -2.67307 9.13796 -3.0569 19.6051 -7.54704 9.15304 -7.47255 -43.6827 TIMING: 7777000 CPU: 20455.7, 0.00261949/step Wall: 20455.7, 0.00261949/step, 1.61753 hours remaining, 210.042969 MB of memory in use. ENERGY: 7777000 647.4453 1846.1051 1852.7312 98.4286 -212968.4950 18227.6355 0.0000 0.0000 34653.9581 -155642.1911 300.0020 -190296.1493 -155540.5775 299.6743 -14.6440 17.4476 562517.5017 -2.4677 -2.3960 PRESSURE: 7778000 -105.96 -37.0453 32.2808 -37.0453 16.9599 -52.1484 32.283 -52.1478 -50.0397 GPRESSURE: 7778000 -90.6906 -87.1525 -26.0967 7.12002 9.9254 -50.8847 52.9935 -133.756 55.7622 PRESSAVG: 7778000 38.5973 12.6201 -10.3421 12.6201 -6.31504 2.35838 -10.3421 2.35838 -9.78886 GPRESSAVG: 7778000 38.2717 12.6626 -10.4582 12.6443 -6.37025 2.03508 -10.5328 2.47172 -9.49205 TIMING: 7778000 CPU: 20458.3, 0.00261125/step Wall: 20458.3, 0.00261125/step, 1.61172 hours remaining, 210.246094 MB of memory in use. ENERGY: 7778000 610.6608 1861.3605 1841.5641 103.7479 -212486.7874 18069.1740 0.0000 0.0000 34433.0970 -155567.1832 298.0900 -190000.2802 -155471.5074 299.8665 -46.3467 -8.3344 562914.0242 7.4978 7.4698 PRESSURE: 7779000 -257.04 32.1533 -73.1263 32.1537 -74.6639 7.35431 -73.1267 7.35468 -39.1999 GPRESSURE: 7779000 -198.784 57.257 -50.4024 62.659 -33.1824 169.481 -72.1583 -81.1932 -42.5715 PRESSAVG: 7779000 2.42497 23.985 -2.22864 23.9849 -19.0021 22.2904 -2.22867 22.2904 12.3054 GPRESSAVG: 7779000 2.47163 23.604 -2.20033 24.1438 -19.023 22.6006 -2.20461 22.0803 11.9803 TIMING: 7779000 CPU: 20460.9, 0.00260839/step Wall: 20460.9, 0.00260839/step, 1.60923 hours remaining, 210.246094 MB of memory in use. ENERGY: 7779000 634.5157 1858.3838 1855.9658 109.0700 -212140.7065 17738.4199 0.0000 0.0000 34689.3129 -155255.0383 300.3080 -189944.3512 -155161.0764 299.7592 -123.6346 -91.5127 562731.1342 -1.4239 -1.5237 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7780000 WRITING COORDINATES TO RESTART FILE AT STEP 7780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7780000 -174.082 -96.3764 30.4392 -96.3751 -152.714 70.2988 30.4398 70.2988 -28.0727 GPRESSURE: 7780000 -122.313 -90.6949 3.61117 -62.2997 -93.4429 81.5764 18.08 11.1359 -46.67 PRESSAVG: 7780000 25.5148 -17.4381 3.29509 -17.4381 -0.642491 15.3983 3.2951 15.3983 -39.0041 GPRESSAVG: 7780000 25.7055 -17.7944 3.37656 -17.5905 -0.689877 14.8838 3.18958 15.6323 -39.0132 TIMING: 7780000 CPU: 20463.6, 0.00275069/step Wall: 20463.6, 0.00275069/step, 1.69626 hours remaining, 210.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7780000 633.1731 1865.2342 1838.2462 102.2592 -212446.3121 17964.9429 0.0000 0.0000 34579.4646 -155462.9919 299.3571 -190042.4565 -155367.8408 300.0328 -118.2897 -87.4754 562840.4234 -4.7106 -4.6659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7780000 WRITING VELOCITIES TO RESTART FILE AT STEP 7780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20467.8 LDB: ============== END OF LOAD BALANCING =============== 20467.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20467.8 LDB: ============= START OF LOAD BALANCING ============== 20468.1 LDB: Largest compute 5797 load 0.023595 is 19.6% of average load 0.120412 LDB: Average compute 0.001369 is 1.1% of average load 0.120412 LDB: TIME 20468.1 LOAD: AVG 0.120412 MAX 0.17114 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 20468.1 LOAD: AVG 0.120412 MAX 0.17114 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 20468.1 LOAD: AVG 0.120412 MAX 0.17114 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 20468.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20468.1 PRESSURE: 7781000 114.257 36.1623 -103.359 36.1624 -108.66 5.43043 -103.358 5.43117 -235.999 GPRESSURE: 7781000 93.6647 12.0713 -118.378 61.9464 -79.8604 -43.225 25.229 67.6466 -135.206 PRESSAVG: 7781000 -17.7084 -21.4603 -16.5905 -21.4603 4.51643 -41.7731 -16.5905 -41.7731 11.6185 GPRESSAVG: 7781000 -17.7924 -20.4703 -16.0581 -21.7025 4.49855 -41.5691 -16.8449 -42.0166 11.5306 TIMING: 7781000 CPU: 20466.3, 0.00262255/step Wall: 20466.3, 0.00262255/step, 1.61651 hours remaining, 210.246094 MB of memory in use. ENERGY: 7781000 630.5640 1870.2132 1836.4125 116.3269 -212694.4124 18023.6168 0.0000 0.0000 34567.0088 -155650.2702 299.2493 -190217.2789 -155568.3282 299.8034 -76.8006 -40.4672 561883.8646 -0.5245 -0.5877 PRESSURE: 7782000 -279.81 -225.617 34.2549 -225.617 -111.236 -106.084 34.2537 -106.085 -310.679 GPRESSURE: 7782000 -197.562 -257.057 67.6874 -216.935 -131.147 -127.972 23.3473 -35.3561 -292.797 PRESSAVG: 7782000 -14.573 -3.90792 8.54888 -3.9079 4.809 -26.1434 8.54888 -26.1433 13.4931 GPRESSAVG: 7782000 -14.8872 -4.59828 7.97061 -3.1001 4.90982 -25.7649 8.83121 -26.2228 13.6527 TIMING: 7782000 CPU: 20468.9, 0.00259881/step Wall: 20468.9, 0.00259881/step, 1.60116 hours remaining, 210.246094 MB of memory in use. ENERGY: 7782000 625.4535 1858.7487 1867.7636 108.5269 -212389.3855 17699.4789 0.0000 0.0000 34524.1987 -155705.2152 298.8786 -190229.4139 -155609.9120 298.9145 -233.9083 -207.1686 562623.4751 1.2430 1.2251 PRESSURE: 7783000 -1.14697 -38.6687 25.4581 -38.6692 1.63675 87.4443 25.4581 87.4441 5.92766 GPRESSURE: 7783000 65.557 -26.463 -33.6136 -6.94899 -26.634 85.9816 -2.82172 53.4699 57.9397 PRESSAVG: 7783000 -19.2807 -4.99852 -32.4421 -4.99853 28.968 -10.9174 -32.4421 -10.9174 -5.47436 GPRESSAVG: 7783000 -19.2115 -4.81433 -32.3859 -5.41167 29.0547 -10.9916 -32.4516 -10.7687 -5.47251 TIMING: 7783000 CPU: 20471.5, 0.00260447/step Wall: 20471.5, 0.00260447/step, 1.60392 hours remaining, 210.246094 MB of memory in use. ENERGY: 7783000 634.1979 1847.0856 1841.5746 103.7804 -212581.4880 18121.4386 0.0000 0.0000 34326.2572 -155707.1536 297.1650 -190033.4109 -155616.4324 299.0042 2.1391 32.2876 561219.1956 1.4043 1.4569 PRESSURE: 7784000 -137.28 100.302 -3.78088 100.301 74.0921 70.3043 -3.78103 70.3049 -149.083 GPRESSURE: 7784000 -87.6723 176.638 35.0497 34.787 105.767 3.58352 5.21887 24.9498 -130.182 PRESSAVG: 7784000 -5.4031 -1.60043 25.5705 -1.60046 45.3279 -27.0916 25.5705 -27.0916 -34.0093 GPRESSAVG: 7784000 -5.33786 -1.96974 25.707 -1.5946 45.0424 -26.9532 25.7097 -27.0733 -33.8312 TIMING: 7784000 CPU: 20474.1, 0.00260081/step Wall: 20474.1, 0.00260081/step, 1.60094 hours remaining, 210.246094 MB of memory in use. ENERGY: 7784000 652.4997 1901.6418 1836.7123 105.2545 -212763.0355 18020.0231 0.0000 0.0000 34508.2087 -155738.6954 298.7402 -190246.9041 -155648.8604 299.1909 -70.7570 -37.3624 562458.6063 1.9718 1.9578 LDB: ============= START OF LOAD BALANCING ============== 20478.2 LDB: ============== END OF LOAD BALANCING =============== 20478.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20478.2 LDB: ============= START OF LOAD BALANCING ============== 20478.5 LDB: Largest compute 5797 load 0.024159 is 20.1% of average load 0.120465 LDB: Average compute 0.001364 is 1.1% of average load 0.120465 LDB: TIME 20478.5 LOAD: AVG 0.120465 MAX 0.171488 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 20478.5 LOAD: AVG 0.120465 MAX 0.171488 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 20478.5 LOAD: AVG 0.120465 MAX 0.171488 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: ============== END OF LOAD BALANCING =============== 20478.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20478.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7785000 WRITING COORDINATES TO RESTART FILE AT STEP 7785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7785000 135.379 33.1079 -107.638 33.1076 -63.1864 -3.67019 -107.638 -3.67081 -187.11 GPRESSURE: 7785000 188.929 43.691 -167.568 -18.6083 5.08444 48.7564 -45.7568 -28.0896 -193.925 PRESSAVG: 7785000 -6.44286 -6.14053 13.4523 -6.14053 -0.891288 -18.0826 13.4523 -18.0826 0.920337 GPRESSAVG: 7785000 -6.29133 -5.99321 13.726 -6.19929 -0.821852 -18.3057 13.0838 -18.4628 0.645977 TIMING: 7785000 CPU: 20477.6, 0.00352682/step Wall: 20477.6, 0.00352682/step, 2.16997 hours remaining, 211.218750 MB of memory in use. ENERGY: 7785000 636.6979 1842.5545 1886.2880 107.3828 -212991.8020 18174.8782 0.0000 0.0000 34583.5851 -155760.4155 299.3928 -190344.0006 -155673.4658 299.1104 -38.3059 0.0294 560739.2728 -2.1379 -2.1557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7785000 PRESSURE: 7786000 -54.8195 -5.31337 82.796 -5.31343 35.0184 9.32982 82.7962 9.32997 -132.82 GPRESSURE: 7786000 6.21397 -42.5207 45.4642 61.8758 41.7235 79.7641 68.6933 41.9565 -106.939 PRESSAVG: 7786000 16.5079 -29.9262 -45.7486 -29.9262 -2.01352 -8.13724 -45.7486 -8.13725 -6.59197 GPRESSAVG: 7786000 16.3803 -30.039 -45.9332 -29.8503 -1.79867 -7.87346 -45.4098 -7.68776 -6.82569 TIMING: 7786000 CPU: 20480.2, 0.00263369/step Wall: 20480.2, 0.00263369/step, 1.61972 hours remaining, 211.218750 MB of memory in use. ENERGY: 7786000 671.1086 1889.6082 1829.0981 100.4132 -213143.9455 18224.8809 0.0000 0.0000 34492.2078 -155936.6288 298.6017 -190428.8366 -155850.5479 298.9610 -50.8736 -19.6673 561957.3463 2.6341 2.5853 PRESSURE: 7787000 -114.293 19.893 35.8005 19.8926 -200.814 33.9076 35.8008 33.9076 -15.7154 GPRESSURE: 7787000 -76.3376 43.1364 -37.8524 123.987 -136.681 65.6508 -27.2535 -12.4462 -22.167 PRESSAVG: 7787000 -20.5138 4.87551 -1.57253 4.87551 25.2373 22.7756 -1.57253 22.7756 -7.45353 GPRESSAVG: 7787000 -20.4662 4.88613 -1.78463 4.49604 25.3518 22.4781 -1.45217 22.8682 -7.53262 TIMING: 7787000 CPU: 20482.8, 0.00260912/step Wall: 20482.8, 0.00260912/step, 1.60388 hours remaining, 211.218750 MB of memory in use. ENERGY: 7787000 636.8953 1909.2683 1842.7157 105.2999 -212693.0209 18064.9554 0.0000 0.0000 34633.3307 -155500.5556 299.8234 -190133.8863 -155406.3562 299.4788 -110.2740 -78.3952 562612.2798 -0.9100 -0.8823 PRESSURE: 7788000 -56.999 -87.1209 -51.5467 -87.1203 -29.584 37.9837 -51.5462 37.984 198.64 GPRESSURE: 7788000 -43.7515 -5.98956 -52.5731 -169.173 3.40118 -38.8793 -75.2264 46.7564 248.688 PRESSAVG: 7788000 -14.2992 21.0066 -32.4804 21.0066 -5.13638 5.96935 -32.4804 5.96937 3.07376 GPRESSAVG: 7788000 -14.2819 20.8787 -32.3624 21.3585 -5.19625 5.79761 -32.6827 6.05241 3.09679 TIMING: 7788000 CPU: 20485.5, 0.00260548/step Wall: 20485.5, 0.00260548/step, 1.60092 hours remaining, 211.218750 MB of memory in use. ENERGY: 7788000 597.7016 1901.6594 1871.2178 112.6976 -212686.4883 18149.1129 0.0000 0.0000 34542.5725 -155511.5264 299.0377 -190054.0989 -155415.6967 299.4344 37.3523 69.4459 562933.2555 -5.4540 -5.4604 LDB: ============= START OF LOAD BALANCING ============== 20489.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20489.6 LDB: =============== DONE WITH MIGRATION ================ 20489.6 LDB: ============= START OF LOAD BALANCING ============== 20489.9 LDB: Largest compute 5797 load 0.023094 is 19.2% of average load 0.120402 LDB: Average compute 0.001359 is 1.1% of average load 0.120402 LDB: TIME 20489.9 LOAD: AVG 0.120402 MAX 0.172803 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 20489.9 LOAD: AVG 0.120402 MAX 0.172803 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: TIME 20489.9 LOAD: AVG 0.120402 MAX 0.172803 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: ============== END OF LOAD BALANCING =============== 20489.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20489.9 PRESSURE: 7789000 -258.315 -26.556 -66.3671 -26.5544 89.4944 7.86913 -66.3664 7.86904 59.3133 GPRESSURE: 7789000 -271.073 -62.3615 -75.3071 -11.1039 82.8182 -121.632 -32.2541 91.3665 187.211 PRESSAVG: 7789000 -11.3948 3.21516 14.026 3.21516 -7.99325 -5.87974 14.026 -5.8797 27.8145 GPRESSAVG: 7789000 -11.4221 3.83596 14.2011 2.52129 -7.86501 -5.58112 13.7297 -6.53709 27.9229 TIMING: 7789000 CPU: 20488.1, 0.00262605/step Wall: 20488.1, 0.00262605/step, 1.61283 hours remaining, 211.328125 MB of memory in use. ENERGY: 7789000 638.7626 1929.6963 1866.5621 108.1947 -212681.7969 18020.5925 0.0000 0.0000 34477.8872 -155640.1015 298.4777 -190117.9887 -155552.9362 299.6986 -36.5026 -0.3479 563271.0259 2.8088 2.8786 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7790000 WRITING COORDINATES TO RESTART FILE AT STEP 7790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7790000 22.0771 27.2236 162.259 27.2245 47.1594 34.6675 162.259 34.6672 150.026 GPRESSURE: 7790000 26.1262 45.6043 217.823 64.3478 137.707 -86.0099 75.1951 67.6123 156.715 PRESSAVG: 7790000 -19.7064 -19.3293 27.2941 -19.3292 16.3138 -11.8287 27.2942 -11.8287 29.8229 GPRESSAVG: 7790000 -19.7895 -19.6156 26.9873 -18.7957 16.6176 -11.9763 27.7942 -11.6163 29.6776 TIMING: 7790000 CPU: 20490.7, 0.00261511/step Wall: 20490.7, 0.00261511/step, 1.60539 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7790000 655.6826 1862.5763 1854.2915 103.6838 -212981.1470 18250.4083 0.0000 0.0000 34449.2183 -155805.2862 298.2295 -190254.5045 -155710.1541 299.0578 73.0874 106.8495 562448.2885 8.8101 8.8352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7790000 PRESSURE: 7791000 -273.071 17.8102 -21.2129 17.8103 90.3577 48.1634 -21.2133 48.163 58.184 GPRESSURE: 7791000 -171.546 31.8402 -12.1822 1.28976 73.4302 94.3795 -52.573 35.4076 84.3236 PRESSAVG: 7791000 -10.2012 16.3157 28.8669 16.3157 -5.26494 1.2037 28.8669 1.20375 21.9047 GPRESSAVG: 7791000 -9.93211 16.0157 28.5382 16.3712 -5.48581 1.61151 29.012 0.771599 21.8202 TIMING: 7791000 CPU: 20493.3, 0.00260221/step Wall: 20493.3, 0.00260221/step, 1.59675 hours remaining, 211.527344 MB of memory in use. ENERGY: 7791000 641.3436 1919.0040 1833.8673 106.5436 -212740.5680 18235.9024 0.0000 0.0000 34441.1204 -155562.7865 298.1594 -190003.9069 -155463.9502 299.0515 -41.5099 -4.5975 563672.6194 2.1462 2.1341 PRESSURE: 7792000 -161.772 147.876 94.6225 147.876 -176.767 -36.7812 94.6209 -36.7809 -278.91 GPRESSURE: 7792000 -196.645 101.353 76.2268 190.094 -129.962 -105.241 135.967 -66.9392 -196.984 PRESSAVG: 7792000 -18.9053 -17.9222 6.03205 -17.9222 -8.16716 16.2561 6.03206 16.2561 17.2946 GPRESSAVG: 7792000 -19.0099 -18.019 6.12467 -17.6385 -8.06213 15.8985 5.53069 16.4397 17.1735 TIMING: 7792000 CPU: 20495.9, 0.00260414/step Wall: 20495.9, 0.00260414/step, 1.5972 hours remaining, 211.527344 MB of memory in use. ENERGY: 7792000 623.0545 1843.8938 1853.2940 107.4960 -212971.1431 17855.9236 0.0000 0.0000 34519.1217 -156168.3596 298.8347 -190687.4812 -156078.2023 298.5484 -205.8165 -174.5304 562015.3107 -3.2593 -3.2995 LDB: ============= START OF LOAD BALANCING ============== 20500 LDB: ============== END OF LOAD BALANCING =============== 20500 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20500 LDB: ============= START OF LOAD BALANCING ============== 20500.3 LDB: Largest compute 5796 load 0.023530 is 19.5% of average load 0.120387 LDB: Average compute 0.001364 is 1.1% of average load 0.120387 LDB: TIME 20500.3 LOAD: AVG 0.120387 MAX 0.172347 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 20500.3 LOAD: AVG 0.120387 MAX 0.172347 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 20500.3 LOAD: AVG 0.120387 MAX 0.172347 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20500.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20500.3 PRESSURE: 7793000 107.814 -21.9737 -85.7955 -21.9727 70.1574 -29.4171 -85.7951 -29.4179 207.148 GPRESSURE: 7793000 134.502 -125.582 -123.142 5.16415 91.5517 -19.5219 -41.057 -95.8185 268.278 PRESSAVG: 7793000 22.0031 19.4504 28.7121 19.4503 11.6055 -26.9275 28.7121 -26.9275 -19.243 GPRESSAVG: 7793000 22.0316 19.0256 29.3803 19.4872 11.6064 -26.74 28.6988 -26.9239 -19.0345 TIMING: 7793000 CPU: 20498.5, 0.00262252/step Wall: 20498.5, 0.00262252/step, 1.60775 hours remaining, 210.816406 MB of memory in use. ENERGY: 7793000 678.8276 1944.0367 1872.3243 111.9029 -213404.5421 18703.0270 0.0000 0.0000 34466.8786 -155627.5450 298.3824 -190094.4236 -155538.0504 298.4785 128.3732 164.7775 563677.8760 4.7886 4.8678 PRESSURE: 7794000 -67.9566 24.5494 37.309 24.5487 -172.402 167.193 37.3091 167.194 -199.076 GPRESSURE: 7794000 -17.7303 53.6117 32.1557 18.2647 -114.341 125.877 -3.57486 175.927 -204.053 PRESSAVG: 7794000 34.1556 7.69387 -4.70693 7.69385 -25.6673 14.7762 -4.70697 14.7762 -7.83984 GPRESSAVG: 7794000 34.2763 8.06764 -4.63765 7.88294 -25.8176 14.6011 -5.02818 14.6045 -7.67941 TIMING: 7794000 CPU: 20501.1, 0.00260734/step Wall: 20501.1, 0.00260734/step, 1.59772 hours remaining, 210.914062 MB of memory in use. ENERGY: 7794000 664.8757 1886.8834 1853.8617 110.8764 -212709.4582 17964.1026 0.0000 0.0000 34526.0024 -155702.8561 298.8943 -190228.8585 -155603.1904 300.0458 -146.4784 -112.0413 562122.7360 0.2162 0.2598 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7795000 WRITING COORDINATES TO RESTART FILE AT STEP 7795000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7795000 -40.8642 -46.9531 19.7977 -46.9528 -77.8032 -174.023 19.7975 -174.023 130.168 GPRESSURE: 7795000 -15.7672 -39.0442 80.627 -4.33272 -5.23347 -219.187 -10.9357 -90.5884 129.573 PRESSAVG: 7795000 1.56036 2.57721 -11.6956 2.57719 13.3342 32.8624 -11.6957 32.8623 -16.9606 GPRESSAVG: 7795000 1.53521 2.32906 -11.9406 2.00114 13.4449 32.5421 -12.0153 33.4747 -17.1005 TIMING: 7795000 CPU: 20503.9, 0.00273402/step Wall: 20503.9, 0.00273402/step, 1.67459 hours remaining, 210.914062 MB of memory in use. ENERGY: 7795000 621.6164 1847.6898 1834.3111 102.4760 -212752.0426 18105.1186 0.0000 0.0000 34479.2321 -155761.5987 298.4894 -190240.8308 -155664.1019 298.7625 3.8334 36.1908 562253.5154 -0.6887 -0.7068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7795000 WRITING VELOCITIES TO RESTART FILE AT STEP 7795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7796000 -65.1586 25.2221 118.371 25.2217 -71.1856 89.5061 118.371 89.5084 54.0314 GPRESSURE: 7796000 -43.2985 150.339 92.7673 -42.5244 -47.8593 176.037 112.702 -7.21542 117.757 PRESSAVG: 7796000 -42.4829 -10.6752 21.6101 -10.6752 19.8007 37.6685 21.6101 37.6685 29.7305 GPRESSAVG: 7796000 -42.3619 -10.78 21.3727 -10.3951 19.7598 38.4656 22.2931 36.9969 29.4673 TIMING: 7796000 CPU: 20506.5, 0.00261804/step Wall: 20506.5, 0.00261804/step, 1.60282 hours remaining, 210.914062 MB of memory in use. ENERGY: 7796000 662.5484 1866.8599 1842.5980 102.5296 -213637.4190 18442.3126 0.0000 0.0000 34538.8335 -156181.7370 299.0053 -190720.5705 -156084.8129 298.9134 -27.4376 8.8662 561458.9676 2.3494 2.2884 LDB: ============= START OF LOAD BALANCING ============== 20510.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20510.6 LDB: =============== DONE WITH MIGRATION ================ 20510.6 LDB: ============= START OF LOAD BALANCING ============== 20510.9 LDB: Largest compute 5797 load 0.024817 is 20.6% of average load 0.120324 LDB: Average compute 0.001360 is 1.1% of average load 0.120324 LDB: TIME 20510.9 LOAD: AVG 0.120324 MAX 0.172712 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.816 MB LDB: TIME 20510.9 LOAD: AVG 0.120324 MAX 0.172712 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: TIME 20510.9 LOAD: AVG 0.120324 MAX 0.172712 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: ============== END OF LOAD BALANCING =============== 20510.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20510.9 PRESSURE: 7797000 -17.6003 -54.0952 -4.34951 -54.0945 -77.1518 -22.373 -4.35122 -22.3717 -248.171 GPRESSURE: 7797000 38.205 -88.684 47.2278 -56.7779 -0.765041 -100.9 -84.0855 25.5414 -274.626 PRESSAVG: 7797000 -6.54932 14.2187 -19.327 14.2187 2.51767 -6.44177 -19.327 -6.44178 -7.05059 GPRESSAVG: 7797000 -6.49243 14.5775 -19.178 13.9286 2.49222 -7.29555 -19.5736 -5.96121 -6.96208 TIMING: 7797000 CPU: 20509.1, 0.00261975/step Wall: 20509.1, 0.00261975/step, 1.60314 hours remaining, 212.507812 MB of memory in use. ENERGY: 7797000 634.0967 1887.8995 1841.1568 109.4121 -212934.8077 18157.2890 0.0000 0.0000 34510.7270 -155794.2266 298.7620 -190304.9537 -155704.5584 298.4735 -114.3077 -79.0619 564094.9797 -3.6941 -3.6541 PRESSURE: 7798000 -189.038 90.7065 -177.167 90.7073 102.943 123.154 -177.168 123.155 419.967 GPRESSURE: 7798000 -121.352 48.1386 -110.018 198.386 89.7795 86.5579 -148.158 117.683 455.325 PRESSAVG: 7798000 -47.4791 20.9492 -8.13829 20.9492 -18.9742 -5.69822 -8.13829 -5.69824 77.0146 GPRESSAVG: 7798000 -47.2134 20.9926 -8.23243 21.022 -18.8899 -4.90269 -7.81022 -6.03218 76.8747 TIMING: 7798000 CPU: 20511.7, 0.00260396/step Wall: 20511.7, 0.00260396/step, 1.59276 hours remaining, 212.578125 MB of memory in use. ENERGY: 7798000 611.8906 1903.3689 1842.4529 121.0460 -213574.7521 18389.9063 0.0000 0.0000 34455.9560 -156250.1314 298.2879 -190706.0875 -156160.8041 298.4782 111.2908 141.2509 561364.8122 3.5204 3.5905 PRESSURE: 7799000 6.89072 10.9813 93.5158 10.9812 44.6327 74.732 93.5161 74.7323 -347.179 GPRESSURE: 7799000 78.7176 -0.242657 10.1241 -23.7051 4.17389 69.148 180.959 58.0598 -290.883 PRESSAVG: 7799000 -7.55776 33.7908 -25.3602 33.7908 -0.895169 -3.61128 -25.3602 -3.61125 25.3925 GPRESSAVG: 7799000 -7.85811 33.6497 -25.3879 34.1519 -0.826561 -4.17553 -24.9787 -3.13834 25.402 TIMING: 7799000 CPU: 20514.3, 0.00260685/step Wall: 20514.3, 0.00260685/step, 1.5938 hours remaining, 212.578125 MB of memory in use. ENERGY: 7799000 656.4772 1939.6838 1862.8984 108.6151 -213482.2503 18161.0485 0.0000 0.0000 34213.1231 -156540.4042 296.1856 -190753.5273 -156444.8128 297.5394 -98.5520 -69.3305 560852.1585 5.6465 5.5724 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7800000 WRITING COORDINATES TO RESTART FILE AT STEP 7800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7800000 -393.692 21.4545 138.2 21.4553 116.174 -19.2399 138.202 -19.2394 120.836 GPRESSURE: 7800000 -434.326 -19.0637 198.913 10.0748 269.31 -91.6135 105.671 -24.3932 114.82 PRESSAVG: 7800000 31.6393 -0.337888 12.2993 -0.337899 -3.03347 16.4178 12.2993 16.4178 -2.50931 GPRESSAVG: 7800000 31.3549 -0.255922 12.1468 -0.697882 -2.89485 16.6352 12.2191 16.6371 -2.54621 TIMING: 7800000 CPU: 20516.9, 0.00262744/step Wall: 20516.9, 0.00262744/step, 1.60566 hours remaining, 212.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7800000 629.7151 1911.5477 1887.6097 108.1175 -213246.5816 18157.7504 0.0000 0.0000 34595.7775 -155956.0638 299.4983 -190551.8413 -155863.1019 297.7796 -52.2275 -16.7319 563227.8879 8.6989 8.6379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800000 WRITING VELOCITIES TO RESTART FILE AT STEP 7800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20521.1 LDB: ============== END OF LOAD BALANCING =============== 20521.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20521.1 LDB: ============= START OF LOAD BALANCING ============== 20521.4 LDB: Largest compute 5797 load 0.024543 is 20.4% of average load 0.120413 LDB: Average compute 0.001366 is 1.1% of average load 0.120413 LDB: TIME 20521.4 LOAD: AVG 0.120413 MAX 0.17275 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 20521.4 LOAD: AVG 0.120413 MAX 0.17275 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 20521.4 LOAD: AVG 0.120413 MAX 0.17275 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: ============== END OF LOAD BALANCING =============== 20521.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20521.4 PRESSURE: 7801000 -266.181 -21.8695 -129.944 -21.8693 -162.235 -88.0162 -129.945 -88.0144 -68.6166 GPRESSURE: 7801000 -237.063 -22.6213 -146.825 0.143569 -134.803 -81.7048 -156.754 -106.362 -35.2764 PRESSAVG: 7801000 -24.7273 -11.6495 -0.377954 -11.6495 13.4144 -26.1804 -0.377921 -26.1803 22.9861 GPRESSAVG: 7801000 -24.7171 -11.5036 -0.30827 -11.5956 13.0792 -27.053 -0.872396 -26.3749 23.1374 TIMING: 7801000 CPU: 20519.6, 0.00262467/step Wall: 20519.6, 0.00262467/step, 1.60323 hours remaining, 212.039062 MB of memory in use. ENERGY: 7801000 694.5797 1944.2643 1847.3344 102.1866 -213341.9596 18230.6107 0.0000 0.0000 34331.8741 -156191.1098 297.2137 -190522.9840 -156101.7605 298.1530 -165.6776 -135.7141 561450.5986 3.8911 3.8332 PRESSURE: 7802000 -11.0346 -95.3678 12.159 -95.3685 -385.871 -94.8445 12.1592 -94.8445 -117.955 GPRESSURE: 7802000 -22.6885 -151.446 46.0165 -2.18117 -354.123 -93.8454 -7.06518 -106.997 -27.1142 PRESSAVG: 7802000 -14.243 -37.7552 -4.33818 -37.7552 12.7019 -6.66448 -4.33814 -6.66447 11.4016 GPRESSAVG: 7802000 -14.1215 -37.9987 -4.20316 -37.7043 12.947 -6.12755 -4.14564 -6.5012 11.1315 TIMING: 7802000 CPU: 20522.2, 0.00260097/step Wall: 20522.2, 0.00260097/step, 1.58804 hours remaining, 212.238281 MB of memory in use. ENERGY: 7802000 640.7266 1881.9335 1879.6168 112.7001 -212513.2748 17815.4174 0.0000 0.0000 34644.3011 -155538.5793 299.9184 -190182.8804 -155447.1534 298.9145 -171.6202 -134.6420 563135.9064 3.2868 3.3190 PRESSURE: 7803000 -78.7262 69.0737 -235.54 69.0739 -5.74002 -54.7402 -235.54 -54.7405 -1.30992 GPRESSURE: 7803000 -53.9655 87.8832 -214.348 13.2757 25.5012 -114.458 -222.965 -24.9782 41.6623 PRESSAVG: 7803000 33.625 16.4705 2.80412 16.4705 -1.92291 -52.8956 2.80411 -52.8956 -24.1638 GPRESSAVG: 7803000 33.8144 16.6664 2.50777 15.8905 -2.16392 -53.1499 3.08241 -52.5633 -24.1431 TIMING: 7803000 CPU: 20524.8, 0.0026097/step Wall: 20524.8, 0.0026097/step, 1.59264 hours remaining, 212.238281 MB of memory in use. ENERGY: 7803000 614.7379 1826.1402 1838.6599 115.7327 -212926.4182 18201.4632 0.0000 0.0000 34451.4660 -155878.2183 298.2490 -190329.6843 -155785.7045 299.5485 -28.5920 4.3994 560761.8522 2.5128 2.5025 PRESSURE: 7804000 -182.865 12.626 -23.4412 12.6256 -90.2367 -25.256 -23.4409 -25.2559 -61.2306 GPRESSURE: 7804000 -145.118 -21.6284 21.3279 24.8295 -49.2585 -41.9571 41.1866 35.6132 -51.736 PRESSAVG: 7804000 -9.29148 3.5313 -1.36331 3.53131 18.66 -29.88 -1.36332 -29.8801 -2.74287 GPRESSAVG: 7804000 -9.32282 3.50047 -1.28218 3.87191 18.6616 -29.6185 -1.39638 -30.6125 -2.66923 TIMING: 7804000 CPU: 20527.4, 0.00260691/step Wall: 20527.4, 0.00260691/step, 1.59022 hours remaining, 212.238281 MB of memory in use. ENERGY: 7804000 636.9239 1877.8376 1857.8029 98.3610 -212668.4899 18053.6426 0.0000 0.0000 34535.6634 -155608.2583 298.9779 -190143.9218 -155510.8330 298.8341 -111.4439 -82.0376 563984.2278 2.2085 2.2232 LDB: ============= START OF LOAD BALANCING ============== 20531.5 LDB: ============== END OF LOAD BALANCING =============== 20531.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20531.5 LDB: ============= START OF LOAD BALANCING ============== 20531.8 LDB: Largest compute 5797 load 0.024846 is 20.6% of average load 0.120325 LDB: Average compute 0.001360 is 1.1% of average load 0.120325 LDB: TIME 20531.8 LOAD: AVG 0.120325 MAX 0.174807 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 20531.8 LOAD: AVG 0.120325 MAX 0.174807 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 20531.8 LOAD: AVG 0.120325 MAX 0.174807 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20531.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20531.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7805000 WRITING COORDINATES TO RESTART FILE AT STEP 7805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7805000 200.71 -204.371 23.1643 -204.371 -84.438 -2.59272 23.1642 -2.591 13.7914 GPRESSURE: 7805000 245.346 -225.532 114.251 -184.706 2.47887 -33.2676 -40.6125 31.6 -22.4616 PRESSAVG: 7805000 -20.0058 -23.7846 -10.0008 -23.7846 -11.2821 -18.8137 -10.0008 -18.8138 27.0832 GPRESSAVG: 7805000 -20.0656 -23.5446 -9.97802 -23.5445 -11.3525 -19.6348 -10.1421 -18.394 27.2175 TIMING: 7805000 CPU: 20530, 0.00263587/step Wall: 20530, 0.00263587/step, 1.60715 hours remaining, 213.964844 MB of memory in use. ENERGY: 7805000 603.9178 1906.2260 1862.3494 110.2182 -213140.9377 18290.3480 0.0000 0.0000 34651.9833 -155715.8950 299.9849 -190367.8783 -155624.9687 299.9367 43.3544 75.1211 562592.8720 -1.4016 -1.4002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7805000 PRESSURE: 7806000 -132.155 156.774 52.7945 156.773 155.272 -50.8509 52.7925 -50.8503 -216.705 GPRESSURE: 7806000 -61.1817 94.6602 63.443 195.238 147.933 7.8826 33.5069 -107.209 -183.745 PRESSAVG: 7806000 -20.3223 -6.32615 -5.6018 -6.32615 -12.5833 7.57051 -5.60183 7.57056 35.2724 GPRESSAVG: 7806000 -20.1324 -6.2289 -5.0907 -6.49413 -12.668 8.0404 -5.66191 7.17357 35.0792 TIMING: 7806000 CPU: 20532.6, 0.00260446/step Wall: 20532.6, 0.00260446/step, 1.58727 hours remaining, 213.964844 MB of memory in use. ENERGY: 7806000 623.7567 1886.5984 1843.1498 117.9197 -212814.4124 17986.8308 0.0000 0.0000 34502.3579 -155853.7991 298.6896 -190356.1570 -155758.3948 299.2614 -64.5294 -32.3314 561647.9860 0.7890 0.7596 PRESSURE: 7807000 -0.031459 125.653 83.2314 125.653 47.209 84.8507 83.23 84.8508 -369.124 GPRESSURE: 7807000 62.993 89.5593 122.235 176.294 45.8706 17.3262 47.771 118.16 -338.753 PRESSAVG: 7807000 17.2633 47.6524 -5.24581 47.6524 3.85199 -4.89507 -5.24578 -4.89508 -15.5495 GPRESSAVG: 7807000 17.0837 47.8192 -5.30143 47.6858 3.79011 -5.21914 -5.10961 -4.688 -15.4093 TIMING: 7807000 CPU: 20535.2, 0.00259542/step Wall: 20535.2, 0.00259542/step, 1.58104 hours remaining, 213.964844 MB of memory in use. ENERGY: 7807000 618.9624 1900.7239 1853.7977 107.3536 -213478.3009 18312.9263 0.0000 0.0000 34634.0437 -156050.4933 299.8296 -190684.5370 -155953.9409 298.6954 -107.3156 -76.6297 563254.2412 1.8553 1.8215 PRESSURE: 7808000 -263.165 -30.9536 -59.8461 -30.9537 -5.54817 -124.801 -59.8458 -124.803 -259.28 GPRESSURE: 7808000 -236.014 -73.4711 -68.2786 -1.87168 53.6702 -46.736 -8.48724 -136.106 -260.2 PRESSAVG: 7808000 -20.4204 -0.987897 14.6079 -0.987908 17.0323 -3.67767 14.6079 -3.67767 13.7946 GPRESSAVG: 7808000 -20.46 -1.28189 14.144 -1.36038 17.147 -3.42848 15.2958 -3.72383 13.498 TIMING: 7808000 CPU: 20537.8, 0.00259726/step Wall: 20537.8, 0.00259726/step, 1.58145 hours remaining, 213.964844 MB of memory in use. ENERGY: 7808000 657.7963 1869.4963 1870.9657 98.3831 -212908.6387 17939.7009 0.0000 0.0000 34612.7888 -155859.5076 299.6456 -190472.2964 -155760.0105 298.6342 -175.9978 -147.5146 563309.8489 3.4688 3.3950 LDB: ============= START OF LOAD BALANCING ============== 20542 LDB: ============== END OF LOAD BALANCING =============== 20542 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20542 LDB: ============= START OF LOAD BALANCING ============== 20542.2 LDB: Largest compute 5798 load 0.025134 is 20.9% of average load 0.120404 LDB: Average compute 0.001364 is 1.1% of average load 0.120404 LDB: TIME 20542.2 LOAD: AVG 0.120404 MAX 0.170112 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 20542.2 LOAD: AVG 0.120404 MAX 0.170112 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: TIME 20542.2 LOAD: AVG 0.120404 MAX 0.170112 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20542.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20542.2 PRESSURE: 7809000 68.8846 37.2716 9.49076 37.2714 234.704 -44.6071 9.48993 -44.6069 -108.192 GPRESSURE: 7809000 136.702 1.0907 -66.2593 59.4511 253.972 -65.1079 42.2503 -10.1865 -110.467 PRESSAVG: 7809000 9.19409 14.0553 -19.3924 14.0553 -1.77555 21.3226 -19.3924 21.3226 -1.20848 GPRESSAVG: 7809000 9.27562 14.1 -18.8651 14.1832 -1.79902 20.9386 -20.1928 21.5956 -1.34961 TIMING: 7809000 CPU: 20540.4, 0.00260701/step Wall: 20540.4, 0.00260701/step, 1.58665 hours remaining, 211.015625 MB of memory in use. ENERGY: 7809000 655.3673 1875.1230 1870.1551 103.0756 -212809.3187 18076.8193 0.0000 0.0000 34486.9342 -155741.8443 298.5560 -190228.7784 -155653.0969 299.0126 65.1321 93.4022 560660.7642 2.0700 2.0423 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7810000 WRITING COORDINATES TO RESTART FILE AT STEP 7810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7810000 -152.661 23.8219 -44.3109 23.824 -126.817 120.36 -44.3094 120.359 49.1018 GPRESSURE: 7810000 -124.024 -8.36545 -29.0491 -42.0385 -98.8061 85.2598 -30.9374 154.56 90.4444 PRESSAVG: 7810000 40.6186 15.2882 13.4081 15.2882 -4.76386 6.90303 13.4082 6.903 -44.7384 GPRESSAVG: 7810000 40.7468 15.2501 13.055 15.526 -4.82693 7.59743 13.6882 6.35669 -44.8301 TIMING: 7810000 CPU: 20543.3, 0.00287245/step Wall: 20543.3, 0.00287245/step, 1.74741 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7810000 656.7329 1927.6844 1850.2255 119.3806 -213290.3676 18172.6563 0.0000 0.0000 34692.7841 -155870.9037 300.3381 -190563.6879 -155777.8258 299.2217 -76.7922 -44.1284 561865.5812 -2.9612 -2.9701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7810000 PRESSURE: 7811000 -3.75609 23.1186 158.939 23.1192 -156.921 -108.151 158.941 -108.148 -159.422 GPRESSURE: 7811000 58.0312 -2.44467 79.4565 65.742 -111.812 -122.941 271.716 -134.968 -185.255 PRESSAVG: 7811000 12.513 11.7587 13.1221 11.7587 -2.57851 -10.6668 13.1221 -10.6667 4.59393 GPRESSAVG: 7811000 12.0398 11.9747 13.1727 11.3332 -2.4903 -11.2365 12.8009 -10.0689 4.83422 TIMING: 7811000 CPU: 20545.9, 0.00260674/step Wall: 20545.9, 0.00260674/step, 1.58504 hours remaining, 211.015625 MB of memory in use. ENERGY: 7811000 624.9565 1837.8434 1843.8358 113.2832 -212836.7219 17989.7405 0.0000 0.0000 34726.3619 -155700.7006 300.6288 -190427.0625 -155612.6419 298.9334 -106.6996 -79.6786 561681.4530 4.8428 4.7946 PRESSURE: 7812000 -8.75584 -76.6137 101.458 -76.6125 108.766 64.8869 101.457 64.887 24.5432 GPRESSURE: 7812000 62.828 -62.2738 42.361 -85.1795 126.836 121.269 131.043 53.6223 29.3032 PRESSAVG: 7812000 3.12732 48.5658 -14.0073 48.5659 51.7997 5.94197 -14.0073 5.94199 -34.3615 GPRESSAVG: 7812000 3.52012 48.4719 -14.2368 48.1189 51.4513 6.17706 -13.9022 6.05898 -34.4653 TIMING: 7812000 CPU: 20548.5, 0.00260068/step Wall: 20548.5, 0.00260068/step, 1.58064 hours remaining, 211.015625 MB of memory in use. ENERGY: 7812000 619.5594 1890.3169 1868.8206 111.6584 -213123.2451 18313.4160 0.0000 0.0000 34610.3716 -155709.1022 299.6246 -190319.4737 -155615.7743 299.2466 41.5178 72.9889 564083.1343 6.8552 6.8354 LDB: ============= START OF LOAD BALANCING ============== 20552.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20552.6 LDB: =============== DONE WITH MIGRATION ================ 20552.6 LDB: ============= START OF LOAD BALANCING ============== 20552.9 LDB: Largest compute 5797 load 0.025680 is 21.3% of average load 0.120421 LDB: Average compute 0.001367 is 1.1% of average load 0.120421 LDB: TIME 20552.9 LOAD: AVG 0.120421 MAX 0.172913 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.418 MB LDB: TIME 20552.9 LOAD: AVG 0.120421 MAX 0.172913 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.621 MB LDB: TIME 20552.9 LOAD: AVG 0.120421 MAX 0.172913 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20552.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20552.9 PRESSURE: 7813000 108.679 126.52 -33.549 126.521 61.7195 91.3464 -33.5487 91.3443 -164.181 GPRESSURE: 7813000 87.1538 131.301 -29.7284 127.893 82.6201 93.7254 13.2219 160.296 -60.2723 PRESSAVG: 7813000 19.5013 12.4962 8.61836 12.4961 -11.1303 23.8561 8.6183 23.8562 -15.4453 GPRESSAVG: 7813000 19.2022 12.2167 8.61021 12.6704 -10.9835 23.5766 9.06189 23.6184 -15.3539 TIMING: 7813000 CPU: 20551.1, 0.00261168/step Wall: 20551.1, 0.00261168/step, 1.58659 hours remaining, 210.816406 MB of memory in use. ENERGY: 7813000 616.3315 1882.6916 1828.7883 99.8355 -212818.2437 18044.0228 0.0000 0.0000 34625.7524 -155720.8217 299.7578 -190346.5740 -155625.9804 299.0259 2.0726 36.5006 562332.9265 -2.3581 -2.3784 PRESSURE: 7814000 -265.655 60.3914 186.286 60.3904 -394.193 -40.1207 186.286 -40.1214 -290.944 GPRESSURE: 7814000 -239.87 0.00960605 211.366 55.9295 -409.243 -7.277 175.056 40.3523 -206.19 PRESSAVG: 7814000 -29.2804 13.8912 -4.83889 13.8912 -1.82407 8.06127 -4.83893 8.06122 44.0134 GPRESSAVG: 7814000 -29.1279 13.5723 -4.74645 14.2098 -1.63825 8.63203 -4.97909 7.78923 43.9122 TIMING: 7814000 CPU: 20553.7, 0.00259938/step Wall: 20553.7, 0.00259938/step, 1.5784 hours remaining, 211.015625 MB of memory in use. ENERGY: 7814000 645.1005 1925.4773 1839.5329 111.8373 -212042.7390 17466.7618 0.0000 0.0000 34379.0041 -155675.0250 297.6217 -190054.0291 -155589.3134 298.9022 -316.9304 -285.1008 562663.5080 4.3030 4.3820 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7815000 WRITING COORDINATES TO RESTART FILE AT STEP 7815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7815000 -168.493 13.181 -75.3611 13.1803 -230.851 16.5701 -75.3593 16.5691 -294.167 GPRESSURE: 7815000 -153.415 -41.7967 -99.1359 -15.8766 -242.324 18.6115 -110.609 72.1938 -205.011 PRESSAVG: 7815000 -11.5839 26.2968 37.1464 26.2968 2.92397 -3.53589 37.1464 -3.53585 -3.29275 GPRESSAVG: 7815000 -11.2322 26.7779 36.7881 25.8628 2.47652 -3.67888 37.3016 -3.41811 -3.11404 TIMING: 7815000 CPU: 20556.4, 0.00264089/step Wall: 20556.4, 0.00264089/step, 1.60287 hours remaining, 211.015625 MB of memory in use. ENERGY: 7815000 610.9749 1894.2450 1815.1360 101.6152 -212464.8057 17774.8410 0.0000 0.0000 34410.2720 -155857.7217 297.8924 -190267.9937 -155769.1430 298.6992 -231.1701 -200.2501 564009.1143 -3.9842 -3.9566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7815000 PRESSURE: 7816000 -27.804 -27.5936 18.8722 -27.5953 -114.858 -130.43 18.8722 -130.429 -181.641 GPRESSURE: 7816000 43.1661 -51.5687 122.433 45.2732 -102.964 -199.192 -13.7612 -20.8137 -152.305 PRESSAVG: 7816000 7.05886 5.09934 15.7544 5.09934 11.2735 21.3354 15.7544 21.3354 -23.3365 GPRESSAVG: 7816000 6.86436 5.00784 15.87 5.23246 11.6297 21.255 16.0267 21.5898 -23.4147 TIMING: 7816000 CPU: 20559, 0.00261441/step Wall: 20559, 0.00261441/step, 1.58607 hours remaining, 211.015625 MB of memory in use. ENERGY: 7816000 662.3743 1894.2271 1860.1423 96.6213 -212464.7953 17891.7401 0.0000 0.0000 34468.6481 -155591.0422 298.3977 -190059.6903 -155498.7911 299.0294 -108.1009 -70.7009 564312.8905 -1.6680 -1.6402 LDB: ============= START OF LOAD BALANCING ============== 20563.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20563.1 LDB: =============== DONE WITH MIGRATION ================ 20563.1 LDB: ============= START OF LOAD BALANCING ============== 20563.4 LDB: Largest compute 5797 load 0.025763 is 21.4% of average load 0.120348 LDB: Average compute 0.001370 is 1.1% of average load 0.120348 LDB: TIME 20563.4 LOAD: AVG 0.120348 MAX 0.172164 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.168 MB LDB: TIME 20563.4 LOAD: AVG 0.120348 MAX 0.172164 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 20563.4 LOAD: AVG 0.120348 MAX 0.172164 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: ============== END OF LOAD BALANCING =============== 20563.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20563.4 PRESSURE: 7817000 -174.999 147.81 -57.3157 147.809 -148.977 -60.8624 -57.3159 -60.8618 -297.593 GPRESSURE: 7817000 -164.116 189.011 -3.28251 92.3186 -134.578 -77.0619 -61.4121 33.8943 -205.037 PRESSAVG: 7817000 -34.3532 5.10952 0.184988 5.10953 51.7805 9.33466 0.184974 9.33465 -16.3411 GPRESSAVG: 7817000 -34.2955 4.5197 0.420829 5.27534 51.4852 9.78496 -0.356431 9.22116 -16.061 TIMING: 7817000 CPU: 20561.6, 0.00261545/step Wall: 20561.6, 0.00261545/step, 1.58598 hours remaining, 212.039062 MB of memory in use. ENERGY: 7817000 615.2324 1846.2391 1866.3844 113.5344 -212219.3189 17880.1970 0.0000 0.0000 34751.1255 -155146.6061 300.8432 -189897.7316 -155053.1825 300.4980 -207.1898 -167.9102 563829.7533 0.3621 0.3763 PRESSURE: 7818000 340.453 -30.3354 -140.022 -30.335 104.048 -126.627 -140.021 -126.628 -62.5754 GPRESSURE: 7818000 376.982 7.63916 -173.685 -73.48 107.165 -103.163 -84.3843 -58.4266 -3.8608 PRESSAVG: 7818000 21.0441 2.74755 -3.18977 2.74758 -42.1834 9.66729 -3.1898 9.66727 8.4767 GPRESSAVG: 7818000 20.9331 2.99726 -3.31079 2.43725 -41.892 9.53168 -3.40728 9.7062 8.30537 TIMING: 7818000 CPU: 20564.2, 0.00259135/step Wall: 20564.2, 0.00259134/step, 1.57064 hours remaining, 212.242188 MB of memory in use. ENERGY: 7818000 630.7362 1868.5661 1887.8094 117.3423 -212782.9931 18449.1802 0.0000 0.0000 34530.4419 -155298.9169 298.9327 -189829.3588 -155205.9100 300.3489 127.3085 160.0955 562686.9458 -4.2208 -4.2179 PRESSURE: 7819000 102.769 -102.28 -52.7567 -102.279 -213.326 173.665 -52.7576 173.664 -289.758 GPRESSURE: 7819000 125.559 -113.679 -62.9494 1.85061 -173.336 146.072 23.4012 195.953 -250.375 PRESSAVG: 7819000 32.4978 13.5007 -19.0174 13.5007 -20.9871 -0.591264 -19.0174 -0.591226 -5.33242 GPRESSAVG: 7819000 32.343 13.2257 -18.9782 13.8083 -20.9898 -0.3702 -18.5897 -0.932944 -5.39671 TIMING: 7819000 CPU: 20566.8, 0.00259651/step Wall: 20566.8, 0.00259651/step, 1.57305 hours remaining, 212.242188 MB of memory in use. ENERGY: 7819000 647.6953 1923.2485 1842.7020 121.4657 -212500.7602 17700.7946 0.0000 0.0000 34553.8396 -155711.0146 299.1352 -190264.8541 -155624.9752 300.1405 -133.4385 -99.3839 561912.0041 2.0594 1.9855 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7820000 WRITING COORDINATES TO RESTART FILE AT STEP 7820000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7820000 -17.2127 98.2518 -161.708 98.2518 -285.98 -36.1794 -161.708 -36.1818 -239.358 GPRESSURE: 7820000 -11.9671 52.926 -148.661 89.7201 -288.171 -54.8957 -156.774 -40.3015 -155.071 PRESSAVG: 7820000 39.0021 -10.9686 -13.2084 -10.9686 -8.32704 -28.0489 -13.2084 -28.049 -9.39905 GPRESSAVG: 7820000 39.0923 -10.86 -13.6614 -10.6953 -8.30126 -28.2306 -13.4755 -28.2171 -9.5999 TIMING: 7820000 CPU: 20569.4, 0.00261238/step Wall: 20569.4, 0.00261238/step, 1.58194 hours remaining, 212.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7820000 662.4049 1894.4995 1836.1657 118.3751 -212834.4038 17809.7484 0.0000 0.0000 34405.9869 -156107.2233 297.8553 -190513.2102 -156011.6427 298.6339 -180.8503 -151.7366 562231.5353 7.0920 7.0637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7820000 WRITING VELOCITIES TO RESTART FILE AT STEP 7820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20573.5 LDB: ============== END OF LOAD BALANCING =============== 20573.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20573.5 LDB: ============= START OF LOAD BALANCING ============== 20573.8 LDB: Largest compute 5798 load 0.025120 is 20.9% of average load 0.120395 LDB: Average compute 0.001370 is 1.1% of average load 0.120395 LDB: TIME 20573.8 LOAD: AVG 0.120395 MAX 0.170264 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.848 MB LDB: TIME 20573.8 LOAD: AVG 0.120395 MAX 0.170264 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: TIME 20573.8 LOAD: AVG 0.120395 MAX 0.170264 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20573.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20573.8 PRESSURE: 7821000 -222.829 -39.2722 -98.4987 -39.2721 -84.9323 70.4063 -98.498 70.4065 -246.571 GPRESSURE: 7821000 -216.771 -82.7197 -109.305 -40.8941 -37.7836 72.2833 -36.2883 81.3112 -209.222 PRESSAVG: 7821000 20.8218 -15.1828 -28.9267 -15.1829 -59.2722 2.30163 -28.9267 2.30166 28.7996 GPRESSAVG: 7821000 20.537 -15.0496 -28.5483 -15.5037 -59.1906 2.42246 -29.3691 2.88667 28.8935 TIMING: 7821000 CPU: 20572, 0.0026236/step Wall: 20572, 0.0026236/step, 1.58801 hours remaining, 211.652344 MB of memory in use. ENERGY: 7821000 651.6164 1875.3526 1845.7304 102.0036 -213044.3564 18005.5447 0.0000 0.0000 34562.7282 -156001.3806 299.2122 -190564.1087 -155911.2863 298.0846 -184.7773 -154.5923 562492.8921 -3.2169 -3.2534 PRESSURE: 7822000 17.5344 -159.62 148.661 -159.62 18.6354 164.802 148.661 164.801 -135.704 GPRESSURE: 7822000 66.9955 -85.5834 114.986 -219.427 54.2908 218.636 106.435 73.9318 -109.683 PRESSAVG: 7822000 -4.29069 30.6305 3.60289 30.6304 12.8584 34.7823 3.60286 34.7823 -7.509 GPRESSAVG: 7822000 -4.03732 30.6247 3.69225 31.1341 12.9257 35.0099 4.09002 34.6725 -7.66794 TIMING: 7822000 CPU: 20574.6, 0.00259722/step Wall: 20574.6, 0.00259722/step, 1.57132 hours remaining, 211.652344 MB of memory in use. ENERGY: 7822000 665.7207 1896.0362 1847.0284 97.1396 -213373.2183 18247.8796 0.0000 0.0000 34531.8085 -156087.6052 298.9445 -190619.4137 -155998.2448 298.0146 -33.1782 3.8679 559309.9834 0.3529 0.4068 PRESSURE: 7823000 -181.795 -48.4197 99.2556 -48.4194 -141.891 80.4863 99.2563 80.4863 -277.475 GPRESSURE: 7823000 -103.392 6.86216 97.5043 -70.4846 -125.387 173.593 131.987 28.69 -269.795 PRESSAVG: 7823000 15.8582 36.3404 3.79964 36.3405 5.09059 2.02173 3.79967 2.0217 -0.517245 GPRESSAVG: 7823000 16.0159 36.485 3.27284 35.9341 4.82896 2.04522 4.06485 2.3045 -0.467832 TIMING: 7823000 CPU: 20577.2, 0.00259867/step Wall: 20577.2, 0.00259867/step, 1.57147 hours remaining, 211.652344 MB of memory in use. ENERGY: 7823000 657.4872 1867.1794 1826.9996 109.1531 -213061.5940 18038.4011 0.0000 0.0000 34394.4272 -156167.9464 297.7552 -190562.3737 -156073.5275 298.3247 -200.3872 -166.1909 562376.7842 6.8105 6.7923 PRESSURE: 7824000 -85.399 21.3384 -73.8088 21.3381 28.6895 92.2438 -73.8079 92.2438 -12.0278 GPRESSURE: 7824000 -44.4667 -0.710275 -59.037 56.4571 91.0326 130.137 -94.8814 137.027 -28.6704 PRESSAVG: 7824000 -2.71778 23.7864 -0.887829 23.7864 -28.4921 -23.6462 -0.887829 -23.6462 17.274 GPRESSAVG: 7824000 -2.65249 23.8212 -0.974199 24.3134 -28.3445 -23.6885 -0.99312 -23.5057 17.4466 TIMING: 7824000 CPU: 20579.8, 0.00260162/step Wall: 20579.8, 0.00260162/step, 1.57254 hours remaining, 211.652344 MB of memory in use. ENERGY: 7824000 654.6685 1890.6304 1877.4620 105.3460 -213050.3092 18258.9703 0.0000 0.0000 34414.9707 -155848.2614 297.9330 -190263.2321 -155754.0405 298.2781 -22.9124 5.9652 562659.6627 -4.6453 -4.5168 LDB: ============= START OF LOAD BALANCING ============== 20583.9 LDB: ============== END OF LOAD BALANCING =============== 20583.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20584 LDB: ============= START OF LOAD BALANCING ============== 20584.2 LDB: Largest compute 5797 load 0.025293 is 21.0% of average load 0.120369 LDB: Average compute 0.001364 is 1.1% of average load 0.120369 LDB: TIME 20584.2 LOAD: AVG 0.120369 MAX 0.173318 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 20584.2 LOAD: AVG 0.120369 MAX 0.173318 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 20584.2 LOAD: AVG 0.120369 MAX 0.173318 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: ============== END OF LOAD BALANCING =============== 20584.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20584.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7825000 WRITING COORDINATES TO RESTART FILE AT STEP 7825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7825000 69.09 -110.084 -145.016 -110.084 -131.61 -3.26017 -145.016 -3.26217 -194.643 GPRESSURE: 7825000 125.745 -132.926 -141.351 -127.231 -79.5794 -46.6499 -144.379 15.3584 -210.53 PRESSAVG: 7825000 -28.3878 17.1032 0.205443 17.1033 -10.4443 2.63494 0.205444 2.63497 22.8175 GPRESSAVG: 7825000 -28.3592 17.0519 0.0749226 16.4751 -10.4144 2.86365 0.184294 2.48955 22.6659 TIMING: 7825000 CPU: 20582.5, 0.00267498/step Wall: 20582.5, 0.00267498/step, 1.61613 hours remaining, 212.492188 MB of memory in use. ENERGY: 7825000 644.7993 1925.8398 1883.6708 116.5935 -212493.8112 17902.2672 0.0000 0.0000 34515.6748 -155504.9657 298.8048 -190020.6405 -155411.5489 299.3092 -85.7210 -54.7881 563321.1067 -5.3382 -5.3692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7825000 PRESSURE: 7826000 -144.359 120.821 51.4304 120.82 31.4033 -174.918 51.43 -174.918 -161.455 GPRESSURE: 7826000 -96.6019 227.642 -75.397 89.3831 39.0242 -180.765 1.84701 -154.626 -121.69 PRESSAVG: 7826000 37.6132 -8.18032 1.99433 -8.18033 -1.54677 -8.14868 1.9943 -8.14866 -30.2558 GPRESSAVG: 7826000 37.6335 -8.25255 2.05784 -7.84206 -1.66612 -8.24073 2.12319 -8.0316 -30.4333 TIMING: 7826000 CPU: 20585.1, 0.0026041/step Wall: 20585.1, 0.0026041/step, 1.57259 hours remaining, 212.492188 MB of memory in use. ENERGY: 7826000 626.7822 1892.9100 1851.4252 115.8837 -212580.6253 17924.6591 0.0000 0.0000 34370.0856 -155798.8794 297.5445 -190168.9650 -155707.9555 299.8596 -91.4705 -59.7560 562121.9262 1.9369 1.8447 PRESSURE: 7827000 -74.4168 79.3397 -62.6797 79.3384 123.383 120.257 -62.6806 120.256 144.377 GPRESSURE: 7827000 -43.5203 38.0445 -27.4701 156.379 161.706 114.717 -86.8494 111.132 171.138 PRESSAVG: 7827000 9.18984 9.32049 8.23469 9.32052 -10.0732 5.81251 8.23469 5.8125 -17.7141 GPRESSAVG: 7827000 9.09232 8.93123 8.55046 9.59632 -9.82793 5.18721 8.07751 6.26225 -17.7084 TIMING: 7827000 CPU: 20587.7, 0.00259395/step Wall: 20587.7, 0.00259395/step, 1.56574 hours remaining, 212.492188 MB of memory in use. ENERGY: 7827000 620.6268 1879.1810 1840.1709 111.4245 -212845.8268 18188.1082 0.0000 0.0000 34700.0054 -155506.3100 300.4006 -190206.3154 -155406.0686 299.5948 64.4475 96.4411 561953.1704 -6.1992 -6.1480 PRESSURE: 7828000 -55.8612 125.303 -50.1408 125.303 5.34996 187.341 -50.1411 187.342 -113.729 GPRESSURE: 7828000 -12.995 73.2998 -46.1505 143.541 -20.0934 216.596 -50.4486 140.38 -29.1683 PRESSAVG: 7828000 8.57739 6.70295 -17.2454 6.70295 16.2091 13.9961 -17.2454 13.9961 -8.29141 GPRESSAVG: 7828000 8.55612 7.33572 -17.6218 6.50982 16.2828 14.4867 -16.8389 13.5296 -8.43612 TIMING: 7828000 CPU: 20590.3, 0.00260626/step Wall: 20590.3, 0.00260626/step, 1.57245 hours remaining, 212.492188 MB of memory in use. ENERGY: 7828000 615.2569 1917.9303 1815.5305 104.8087 -213137.5806 18194.3829 0.0000 0.0000 34815.8228 -155673.8484 301.4033 -190489.6712 -155575.4211 299.9611 -54.7469 -20.7522 562724.7884 5.4984 5.4676 LDB: ============= START OF LOAD BALANCING ============== 20594.4 LDB: ============== END OF LOAD BALANCING =============== 20594.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20594.4 LDB: ============= START OF LOAD BALANCING ============== 20594.7 LDB: Largest compute 5798 load 0.025529 is 21.2% of average load 0.120393 LDB: Average compute 0.001363 is 1.1% of average load 0.120393 LDB: TIME 20594.7 LOAD: AVG 0.120393 MAX 0.169318 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 20594.7 LOAD: AVG 0.120393 MAX 0.169318 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 20594.7 LOAD: AVG 0.120393 MAX 0.169318 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20594.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20594.7 PRESSURE: 7829000 -88.2021 49.7165 32.3294 49.7176 -70.6972 142.812 32.3293 142.812 84.3233 GPRESSURE: 7829000 -33.6925 15.6296 5.10694 -1.68511 -69.0649 187.867 72.8399 105.41 124.939 PRESSAVG: 7829000 39.0948 -25.9493 -1.87528 -25.9494 -15.1741 8.73716 -1.87532 8.73714 -22.8245 GPRESSAVG: 7829000 39.2255 -26.2099 -1.87481 -26.2285 -15.5283 8.3712 -1.80117 9.12145 -22.8427 TIMING: 7829000 CPU: 20592.9, 0.00261423/step Wall: 20592.9, 0.00261423/step, 1.57653 hours remaining, 211.269531 MB of memory in use. ENERGY: 7829000 665.5036 1903.4749 1842.2781 109.3733 -213071.0908 18267.6201 0.0000 0.0000 34387.1728 -155895.6680 297.6924 -190282.8408 -155800.7670 298.5005 -24.8587 7.3939 561889.6049 0.3654 0.2848 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7830000 WRITING COORDINATES TO RESTART FILE AT STEP 7830000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7830000 -63.6741 77.4668 147.655 77.4653 -310.941 193.452 147.656 193.452 -219.948 GPRESSURE: 7830000 -112.422 70.5442 113.298 25.8437 -217.062 191.919 71.056 216.358 -174.679 PRESSAVG: 7830000 30.0066 9.77054 -4.30651 9.77053 -1.84333 34.4032 -4.3065 34.4032 -7.72614 GPRESSAVG: 7830000 29.8748 9.5241 -4.25096 10.2382 -1.75967 34.2868 -4.49378 34.4521 -7.66066 TIMING: 7830000 CPU: 20595.5, 0.00264007/step Wall: 20595.5, 0.00264007/step, 1.59137 hours remaining, 211.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7830000 607.5261 1857.8706 1857.4092 108.0005 -212299.5260 17527.3330 0.0000 0.0000 34680.2783 -155661.1082 300.2298 -190341.3865 -155564.3125 299.2574 -198.1880 -168.0545 562150.9735 6.8124 6.8182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7830000 WRITING VELOCITIES TO RESTART FILE AT STEP 7830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7831000 -50.7084 38.1003 -186.871 38.0985 -132.195 59.963 -186.871 59.9646 -191.522 GPRESSURE: 7831000 2.83099 -19.744 -193.852 20.9086 -134.247 122.921 -116.091 84.6723 -133.172 PRESSAVG: 7831000 -5.35924 8.97708 28.7699 8.97714 20.993 44.1308 28.7699 44.1307 -2.6165 GPRESSAVG: 7831000 -5.45332 9.19732 29.362 8.74083 20.7273 44.4013 28.5234 44.1311 -2.34395 TIMING: 7831000 CPU: 20598.2, 0.00262245/step Wall: 20598.2, 0.00262245/step, 1.58003 hours remaining, 211.269531 MB of memory in use. ENERGY: 7831000 671.1436 1840.5648 1869.4533 93.7492 -212607.1109 18098.8559 0.0000 0.0000 34680.0731 -155353.2710 300.2281 -190033.3442 -155258.0580 299.8494 -124.8083 -88.1958 562806.7333 4.3391 4.3100 PRESSURE: 7832000 -286.571 -20.0105 95.6261 -20.0104 -0.197388 116.117 95.6244 116.116 -133.093 GPRESSURE: 7832000 -222.784 -107.673 137.373 29.583 -2.56721 112.872 66.2342 135.558 -96.4615 PRESSAVG: 7832000 -2.03685 7.79374 0.608922 7.79375 -2.49348 -2.85339 0.608939 -2.85341 -0.802695 GPRESSAVG: 7832000 -2.20139 7.36334 0.542772 8.20107 -2.4908 -2.91027 0.3507 -3.14408 -0.417284 TIMING: 7832000 CPU: 20600.8, 0.00260291/step Wall: 20600.8, 0.00260291/step, 1.56753 hours remaining, 211.269531 MB of memory in use. ENERGY: 7832000 623.2899 1875.4438 1854.3262 118.9376 -212390.6556 17827.2457 0.0000 0.0000 34501.1342 -155590.2781 298.6790 -190091.4123 -155498.4040 300.2878 -139.9539 -107.2708 563133.5850 -1.7777 -1.7032 LDB: ============= START OF LOAD BALANCING ============== 20604.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20604.9 LDB: =============== DONE WITH MIGRATION ================ 20604.9 LDB: ============= START OF LOAD BALANCING ============== 20605.2 LDB: Largest compute 5798 load 0.025272 is 21.0% of average load 0.120416 LDB: Average compute 0.001353 is 1.1% of average load 0.120416 LDB: TIME 20605.2 LOAD: AVG 0.120416 MAX 0.171089 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 20605.2 LOAD: AVG 0.120416 MAX 0.171089 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 20605.2 LOAD: AVG 0.120416 MAX 0.171089 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20605.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20605.2 PRESSURE: 7833000 0.294259 26.8944 102.384 26.8949 290.024 -10.4344 102.384 -10.4336 62.1679 GPRESSURE: 7833000 45.0996 116.649 23.6168 7.2672 262.846 36.141 25.6856 -39.6327 146.1 PRESSAVG: 7833000 -22.9139 14.2991 -0.835395 14.2991 4.15707 5.40476 -0.835394 5.40473 21.3669 GPRESSAVG: 7833000 -22.6785 14.6373 -1.38846 14.14 4.59838 5.45919 -0.159942 5.26599 20.8876 TIMING: 7833000 CPU: 20603.4, 0.00261236/step Wall: 20603.4, 0.00261236/step, 1.57249 hours remaining, 211.269531 MB of memory in use. ENERGY: 7833000 623.1771 1886.1010 1813.2960 114.1168 -213152.4351 18427.8261 0.0000 0.0000 34625.2441 -155662.6739 299.7534 -190287.9179 -155568.3675 299.1432 117.4954 151.3488 562116.7729 0.8700 0.9358 PRESSURE: 7834000 -134.266 -54.3884 -83.3796 -54.3893 -84.545 58.4819 -83.3802 58.4817 -61.1939 GPRESSURE: 7834000 -96.072 -56.4629 -83.1233 -138.416 -61.4059 71.2138 54.6995 0.41536 -31.3779 PRESSAVG: 7834000 -9.08482 33.5362 5.27693 33.5363 4.10744 -2.26182 5.27693 -2.26184 17.595 GPRESSAVG: 7834000 -8.94211 33.5266 5.65898 33.67 3.89489 -2.44242 5.14251 -2.09634 17.8358 TIMING: 7834000 CPU: 20606, 0.00260423/step Wall: 20606, 0.00260423/step, 1.56688 hours remaining, 211.472656 MB of memory in use. ENERGY: 7834000 680.4442 1932.3780 1847.4461 107.9535 -212869.6638 17949.4916 0.0000 0.0000 34664.4822 -155687.4682 300.0931 -190351.9505 -155592.6894 299.7914 -93.3351 -62.9519 559898.3894 4.2059 4.2629 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7835000 WRITING COORDINATES TO RESTART FILE AT STEP 7835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7835000 26.8263 39.1651 95.2244 39.165 -70.379 -34.9332 95.2247 -34.9344 -75.3006 GPRESSURE: 7835000 89.5497 49.5449 -55.0907 43.2685 -67.4938 -3.19564 152.284 -67.4299 -49.5766 PRESSAVG: 7835000 32.8097 20.0571 9.24341 20.0571 -19.6737 -36.1899 9.24339 -36.1899 6.58665 GPRESSAVG: 7835000 32.5207 19.9215 9.07819 19.856 -19.3274 -36.3125 8.61451 -36.1601 6.67431 TIMING: 7835000 CPU: 20608.6, 0.00262226/step Wall: 20608.6, 0.00262226/step, 1.577 hours remaining, 211.472656 MB of memory in use. ENERGY: 7835000 620.9844 1879.4802 1868.3250 114.1764 -213054.9882 18124.5210 0.0000 0.0000 34618.2497 -155829.2514 299.6928 -190447.5011 -155721.7323 298.9148 -39.6178 -9.1736 562454.4426 6.5742 6.6226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7835000 PRESSURE: 7836000 -164.497 78.5881 70.6163 78.5873 -251.346 -225.291 70.6157 -225.291 -68.9906 GPRESSURE: 7836000 -60.6269 61.6894 48.3916 84.7593 -257.616 -150.455 48.2012 -327.217 -69.2283 PRESSAVG: 7836000 15.6218 -15.5431 -9.45185 -15.5431 -3.20758 -3.35924 -9.45186 -3.35925 -26.0632 GPRESSAVG: 7836000 15.7715 -15.3833 -9.62045 -15.6463 -3.55871 -3.3948 -9.10593 -3.53778 -25.7323 TIMING: 7836000 CPU: 20611.2, 0.00260467/step Wall: 20611.2, 0.00260467/step, 1.5657 hours remaining, 211.472656 MB of memory in use. ENERGY: 7836000 659.5907 1940.5778 1868.4891 107.5154 -212721.4324 17866.3502 0.0000 0.0000 34576.8670 -155702.0422 299.3346 -190278.9092 -155611.3517 298.8602 -161.6110 -129.1569 562559.3066 -4.5497 -4.5065 LDB: ============= START OF LOAD BALANCING ============== 20615.4 LDB: ============== END OF LOAD BALANCING =============== 20615.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20615.4 LDB: ============= START OF LOAD BALANCING ============== 20615.6 LDB: Largest compute 5798 load 0.026469 is 22.0% of average load 0.120387 LDB: Average compute 0.001358 is 1.1% of average load 0.120387 LDB: TIME 20615.6 LOAD: AVG 0.120387 MAX 0.172672 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 20615.6 LOAD: AVG 0.120387 MAX 0.172672 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 20615.6 LOAD: AVG 0.120387 MAX 0.172672 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20615.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20615.6 PRESSURE: 7837000 -19.1581 -5.08724 156.82 -5.08712 -445.074 128.715 156.82 128.715 -334.112 GPRESSURE: 7837000 5.14871 41.9852 153.282 13.2486 -402.766 181.234 174.704 39.1237 -300.851 PRESSAVG: 7837000 -2.98038 3.15287 -3.19251 3.15286 31.8492 16.2332 -3.1925 16.2332 -23.3504 GPRESSAVG: 7837000 -3.02029 3.5035 -3.20147 2.94995 31.7456 16.4723 -2.85115 15.8092 -23.3411 TIMING: 7837000 CPU: 20613.8, 0.00261831/step Wall: 20613.8, 0.00261831/step, 1.57317 hours remaining, 210.816406 MB of memory in use. ENERGY: 7837000 668.5053 1872.3750 1872.0603 112.8110 -212846.3821 17938.4842 0.0000 0.0000 34589.7847 -155792.3617 299.4464 -190382.1464 -155694.1223 299.2834 -266.1147 -232.8228 562944.4723 1.8395 1.7947 PRESSURE: 7838000 -240.24 -99.2984 63.201 -99.2989 4.05663 -23.7869 63.2016 -23.7873 47.8979 GPRESSURE: 7838000 -173.551 -89.9794 85.9867 -170.895 -7.59722 -86.0272 87.0401 -0.557466 79.7074 PRESSAVG: 7838000 5.94497 -7.89437 1.63443 -7.89436 -16.6757 -2.94491 1.63441 -2.94496 10.3411 GPRESSAVG: 7838000 5.92767 -8.20678 1.72599 -7.75609 -16.3643 -3.52578 1.24353 -2.57143 10.1301 TIMING: 7838000 CPU: 20616.4, 0.00260105/step Wall: 20616.4, 0.00260105/step, 1.56208 hours remaining, 211.015625 MB of memory in use. ENERGY: 7838000 646.2521 1846.8151 1839.7169 106.0884 -213010.7036 18123.6158 0.0000 0.0000 34667.8914 -155780.3239 300.1226 -190448.2153 -155685.7578 299.2869 -62.7618 -33.8137 563626.4400 -0.1299 -0.1022 PRESSURE: 7839000 188.906 -86.0532 97.4437 -86.0517 244.102 -155.735 97.443 -155.736 -30.1442 GPRESSURE: 7839000 224.792 -59.179 75.0085 -32.8071 299.585 -145.739 84.1735 -196.286 -18.277 PRESSAVG: 7839000 -2.88718 21.3478 10.7701 21.3478 24.6047 -4.40635 10.7702 -4.40632 -15.2911 GPRESSAVG: 7839000 -2.67101 21.2799 10.5331 21.2947 24.5329 -4.2633 10.7698 -4.0325 -15.1825 TIMING: 7839000 CPU: 20619, 0.00260002/step Wall: 20619, 0.00260002/step, 1.56073 hours remaining, 211.015625 MB of memory in use. ENERGY: 7839000 657.8844 1877.3743 1848.4675 108.7939 -212819.6650 18303.7009 0.0000 0.0000 34370.9542 -155652.4899 297.5520 -190023.4440 -155558.6728 299.2761 134.2881 168.6998 562962.9367 2.1421 2.2265 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7840000 WRITING COORDINATES TO RESTART FILE AT STEP 7840000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7840000 -131.736 78.3505 -50.4933 78.3508 -2.41491 27.9783 -50.494 27.9793 9.68228 GPRESSURE: 7840000 -85.9913 145.16 -3.16894 -23.2432 45.4506 -30.1984 -94.1533 88.1933 12.8189 PRESSAVG: 7840000 0.390791 4.29238 12.6716 4.29237 45.5719 0.417822 12.6716 0.417868 -47.9402 GPRESSAVG: 7840000 0.347438 4.65571 13.3364 4.05525 45.5137 0.934668 12.2149 0.0876394 -47.8382 TIMING: 7840000 CPU: 20621.8, 0.00276512/step Wall: 20621.8, 0.00276512/step, 1.65907 hours remaining, 211.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7840000 628.6724 1938.4797 1833.8079 101.2580 -212593.7430 17948.6772 0.0000 0.0000 34696.3269 -155446.5209 300.3688 -190142.8478 -155352.8543 299.1904 -41.4896 -9.2406 563224.5575 -0.6592 -0.6590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7840000 WRITING VELOCITIES TO RESTART FILE AT STEP 7840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20625.9 LDB: ============== END OF LOAD BALANCING =============== 20625.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20625.9 LDB: ============= START OF LOAD BALANCING ============== 20626.2 LDB: Largest compute 5798 load 0.024962 is 20.7% of average load 0.120451 LDB: Average compute 0.001351 is 1.1% of average load 0.120451 LDB: TIME 20626.2 LOAD: AVG 0.120451 MAX 0.173215 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 20626.2 LOAD: AVG 0.120451 MAX 0.173215 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 20626.2 LOAD: AVG 0.120451 MAX 0.173215 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 20626.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20626.2 PRESSURE: 7841000 -4.82136 -56.1965 -30.0035 -56.1959 -90.481 154.394 -30.0041 154.394 -324 GPRESSURE: 7841000 6.27911 -53.6192 -59.264 -108.978 -23.9088 224.291 7.89625 102.59 -306.227 PRESSAVG: 7841000 14.13 5.70777 9.9432 5.70781 1.67042 -12.928 9.9432 -12.928 -20.4792 GPRESSAVG: 7841000 14.1753 5.71349 9.32382 5.8049 1.3404 -13.0614 10.5212 -12.8175 -20.2429 TIMING: 7841000 CPU: 20624.4, 0.0026283/step Wall: 20624.4, 0.0026283/step, 1.57625 hours remaining, 210.558594 MB of memory in use. ENERGY: 7841000 628.4971 1901.0418 1844.1305 109.5184 -212432.4141 17892.5787 0.0000 0.0000 34563.4457 -155493.2019 299.2184 -190056.6476 -155398.5114 300.0868 -139.7674 -107.9522 563668.8766 -1.5596 -1.5757 PRESSURE: 7842000 -63.4489 0.0664838 -0.499964 0.0657918 -147.05 68.0595 -0.500767 68.059 -82.5954 GPRESSURE: 7842000 25.1254 62.7525 36.7171 -8.53024 -163.516 6.4364 10.7284 119.099 -51.9216 PRESSAVG: 7842000 -15.3798 -15.9673 -11.3304 -15.9672 28.9818 12.1837 -11.3304 12.1836 8.87283 GPRESSAVG: 7842000 -15.2985 -16.077 -10.9761 -15.4719 29.1859 12.0388 -11.5831 12.125 8.76953 TIMING: 7842000 CPU: 20627, 0.00259995/step Wall: 20627, 0.00259995/step, 1.55852 hours remaining, 210.558594 MB of memory in use. ENERGY: 7842000 650.1104 1870.2620 1841.8374 121.9102 -213045.8178 17989.7369 0.0000 0.0000 34971.2405 -155600.7204 302.7487 -190571.9609 -155498.3643 300.2129 -97.6983 -63.4374 561232.1647 7.4916 7.5523 PRESSURE: 7843000 -43.5727 -93.7546 6.59593 -93.7548 -126.319 -34.0804 6.59663 -34.0818 -8.02922 GPRESSURE: 7843000 43.5178 -105.977 -55.6616 -79.9016 -86.3036 2.24964 27.5985 -46.4596 -18.0591 PRESSAVG: 7843000 14.4465 7.10375 -10.6927 7.10375 0.862724 -1.97809 -10.6927 -1.97809 -4.69464 GPRESSAVG: 7843000 14.3124 7.26511 -10.5975 6.89601 0.730787 -1.91415 -10.8159 -1.76675 -4.60414 TIMING: 7843000 CPU: 20629.6, 0.00260154/step Wall: 20629.6, 0.00260154/step, 1.55876 hours remaining, 210.558594 MB of memory in use. ENERGY: 7843000 628.4057 1923.4294 1858.0790 112.0797 -212901.3737 18087.1156 0.0000 0.0000 34491.9490 -155800.3152 298.5995 -190292.2642 -155703.8933 299.5846 -59.3068 -20.2816 561775.2332 3.5382 3.4797 PRESSURE: 7844000 -227.326 49.8941 2.25768 49.8942 -155.982 101.996 2.25881 101.995 -169.797 GPRESSURE: 7844000 -182.319 25.7896 -59.4349 138.4 -106.217 93.1817 46.596 108.325 -164.032 PRESSAVG: 7844000 18.4999 18.7984 5.53243 18.7984 -24.1961 19.5694 5.53245 19.5694 0.153417 GPRESSAVG: 7844000 18.4611 18.5237 5.54459 18.7687 -23.8925 19.3897 5.45866 19.6548 0.0774235 TIMING: 7844000 CPU: 20632.2, 0.00260235/step Wall: 20632.2, 0.00260235/step, 1.55852 hours remaining, 210.558594 MB of memory in use. ENERGY: 7844000 644.0762 1887.0899 1858.1640 98.2674 -212462.9768 17917.2102 0.0000 0.0000 34512.2367 -155545.9325 298.7751 -190058.1692 -155456.1424 299.7047 -184.3683 -150.8558 563318.0180 -1.8476 -1.7847 LDB: ============= START OF LOAD BALANCING ============== 20636.4 LDB: ============== END OF LOAD BALANCING =============== 20636.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20636.4 LDB: ============= START OF LOAD BALANCING ============== 20636.6 LDB: Largest compute 5798 load 0.024933 is 20.7% of average load 0.120417 LDB: Average compute 0.001352 is 1.1% of average load 0.120417 LDB: TIME 20636.6 LOAD: AVG 0.120417 MAX 0.171142 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.613 MB LDB: TIME 20636.6 LOAD: AVG 0.120417 MAX 0.171142 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.684 MB LDB: TIME 20636.6 LOAD: AVG 0.120417 MAX 0.171142 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20636.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20636.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7845000 WRITING COORDINATES TO RESTART FILE AT STEP 7845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7845000 -297.817 -4.28226 76.5329 -4.28121 -169.374 67.7751 76.5339 67.7762 -69.4694 GPRESSURE: 7845000 -259.818 -46.6957 60.0312 12.1582 -178.267 52.3066 48.5165 12.3444 4.69639 PRESSAVG: 7845000 -4.303 -0.985555 -13.875 -0.985569 -2.22914 -28.3776 -13.875 -28.3776 36.9578 GPRESSAVG: 7845000 -4.31506 -1.30682 -13.8031 -1.0481 -2.46871 -28.4773 -13.8548 -28.0062 36.9579 TIMING: 7845000 CPU: 20634.9, 0.00263941/step Wall: 20634.9, 0.00263941/step, 1.57998 hours remaining, 211.906250 MB of memory in use. ENERGY: 7845000 611.7860 1934.5634 1827.0725 121.9548 -212508.5665 17798.0487 0.0000 0.0000 34462.0844 -155753.0567 298.3409 -190215.1411 -155664.4525 300.1227 -178.8870 -144.4628 562185.3297 10.1419 10.0580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7845000 WRITING VELOCITIES TO RESTART FILE AT STEP 7845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7846000 78.7445 51.8576 -56.8097 51.8572 -78.1365 36.8241 -56.8103 36.824 25.7809 GPRESSURE: 7846000 120.798 70.3888 -68.0473 -2.89734 -60.5426 -25.5733 -39.331 70.7773 75.0139 PRESSAVG: 7846000 21.6277 19.9078 3.73383 19.9077 -11.1542 -17.1432 3.73382 -17.1431 -1.31097 GPRESSAVG: 7846000 21.7203 20.0033 3.11369 19.7069 -10.8985 -17.1622 4.05287 -17.5505 -1.59844 TIMING: 7846000 CPU: 20637.5, 0.00261578/step Wall: 20637.5, 0.00261578/step, 1.56511 hours remaining, 212.164062 MB of memory in use. ENERGY: 7846000 647.5596 1940.7531 1842.6031 105.9321 -213051.4307 18285.4930 0.0000 0.0000 34499.5505 -155729.5394 298.6653 -190229.0898 -155633.5928 299.5288 8.7963 45.0899 563553.7883 3.0542 3.0745 PRESSURE: 7847000 -176.498 104.195 -0.708457 104.195 79.2086 -0.10246 -0.70861 -0.103719 -88.7247 GPRESSURE: 7847000 -126.272 98.8268 6.27672 12.9907 37.0588 44.6576 2.06799 -128.813 -4.79176 PRESSAVG: 7847000 4.31598 -5.10963 -0.537609 -5.10965 -27.4205 -3.71384 -0.537618 -3.71384 33.31 GPRESSAVG: 7847000 4.21684 -4.96887 -0.135611 -5.24316 -27.3448 -3.46302 -0.488192 -3.58347 33.3886 TIMING: 7847000 CPU: 20640.1, 0.00260242/step Wall: 20640.1, 0.00260242/step, 1.55639 hours remaining, 212.164062 MB of memory in use. ENERGY: 7847000 597.7640 1896.4852 1840.0590 97.0310 -212678.9656 18060.7940 0.0000 0.0000 34640.8725 -155545.9598 299.8887 -190186.8324 -155443.2705 299.8771 -62.0046 -31.3351 564457.4017 3.4018 3.4202 PRESSURE: 7848000 -98.7532 11.9809 85.9949 11.9801 -209.321 54.6745 85.9949 54.6741 -6.61395 GPRESSURE: 7848000 -58.789 52.1819 116.138 9.80877 -157.758 63.5015 65.6098 86.5009 -2.95143 PRESSAVG: 7848000 -17.3227 -17.0934 17.5836 -17.0934 -11.9247 -17.4526 17.5836 -17.4526 6.14355 GPRESSAVG: 7848000 -17.1661 -17.0576 17.6301 -16.8301 -11.7699 -17.389 17.5847 -17.1612 6.07659 TIMING: 7848000 CPU: 20642.7, 0.00259011/step Wall: 20642.7, 0.00259011/step, 1.54831 hours remaining, 212.164062 MB of memory in use. ENERGY: 7848000 630.3556 1895.5562 1858.4896 120.8939 -212972.6887 18051.7707 0.0000 0.0000 34343.4068 -156072.2158 297.3135 -190415.6227 -155979.2380 298.7511 -104.8959 -73.1660 562655.5519 -7.7013 -7.6198 LDB: ============= START OF LOAD BALANCING ============== 20646.8 LDB: ============== END OF LOAD BALANCING =============== 20646.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20646.8 LDB: ============= START OF LOAD BALANCING ============== 20647.1 LDB: Largest compute 5798 load 0.025030 is 20.8% of average load 0.120398 LDB: Average compute 0.001357 is 1.1% of average load 0.120398 LDB: TIME 20647.1 LOAD: AVG 0.120398 MAX 0.170566 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.914 MB LDB: TIME 20647.1 LOAD: AVG 0.120398 MAX 0.170566 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: TIME 20647.1 LOAD: AVG 0.120398 MAX 0.170566 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20647.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20647.1 PRESSURE: 7849000 -220.606 26.4606 -98.5222 26.4605 -77.5042 -49.1769 -98.5233 -49.1769 -17.1246 GPRESSURE: 7849000 -174.972 72.5293 -8.04526 62.258 -48.5462 -24.5306 -82.0302 11.6321 8.86752 PRESSAVG: 7849000 -52.3289 -8.60502 -4.38144 -8.605 -5.71954 9.26925 -4.38142 9.26922 42.152 GPRESSAVG: 7849000 -52.348 -8.57481 -4.53122 -8.52918 -5.79613 9.11736 -3.96588 9.43764 42.3054 TIMING: 7849000 CPU: 20645.3, 0.00261104/step Wall: 20645.3, 0.00261104/step, 1.56009 hours remaining, 211.382812 MB of memory in use. ENERGY: 7849000 628.2880 1833.4019 1865.3711 113.5740 -213478.7553 18165.5242 0.0000 0.0000 34703.7072 -156168.8890 300.4327 -190872.5962 -156069.8772 297.9067 -105.0784 -71.5502 562323.4027 -5.2988 -5.2796 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7850000 WRITING COORDINATES TO RESTART FILE AT STEP 7850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7850000 -136.38 161.434 108.403 161.434 12.6915 -33.774 108.403 -33.7756 -71.1661 GPRESSURE: 7850000 -75.1572 149.016 72.6905 176.395 46.5532 46.5168 101.426 -127.13 -72.6878 PRESSAVG: 7850000 12.002 -2.04913 -0.288531 -2.04912 6.62875 -4.1832 -0.288505 -4.18323 -12.5959 GPRESSAVG: 7850000 11.9593 -2.03311 -0.053841 -2.27096 6.7347 -4.0453 -0.558498 -4.71116 -12.3945 TIMING: 7850000 CPU: 20647.9, 0.00261955/step Wall: 20647.9, 0.00261955/step, 1.56445 hours remaining, 211.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7850000 631.7160 1904.8914 1849.7556 104.0514 -213191.7603 18292.9205 0.0000 0.0000 34416.7590 -155991.6665 297.9485 -190408.4255 -155898.1501 298.1723 -64.9516 -33.7639 562643.0673 2.0116 2.0998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7850000 PRESSURE: 7851000 -177.315 -23.1466 -68.514 -23.1469 -139.123 -32.5467 -68.5138 -32.5472 14.4557 GPRESSURE: 7851000 -170.023 -16.3527 -39.7355 43.7704 -58.8748 -64.2471 -104.886 -69.7938 15.423 PRESSAVG: 7851000 6.86818 14.1716 -26.7821 14.1716 6.25506 -10.228 -26.7821 -10.228 -12.6256 GPRESSAVG: 7851000 6.85811 14.0918 -27.4277 14.5647 6.23456 -10.2537 -27.0333 -9.98346 -12.6787 TIMING: 7851000 CPU: 20650.5, 0.00261171/step Wall: 20650.5, 0.00261171/step, 1.55904 hours remaining, 211.382812 MB of memory in use. ENERGY: 7851000 659.4630 1931.0423 1810.8781 91.5557 -213300.5720 18188.8568 0.0000 0.0000 34587.0713 -156031.7047 299.4229 -190618.7761 -155939.2946 298.7412 -100.6609 -71.1584 562095.5365 0.1659 0.1380 PRESSURE: 7852000 -72.2331 -134.3 75.1543 -134.301 -259.174 108.979 75.1547 108.978 197.72 GPRESSURE: 7852000 37.2635 -159.892 -69.0429 -182.115 -252.543 102.71 115.028 98.8947 179.025 PRESSAVG: 7852000 13.8679 5.39257 -11.5567 5.39259 1.66854 -9.55648 -11.5568 -9.55647 -7.68332 GPRESSAVG: 7852000 14.2352 5.52613 -11.4373 4.7596 1.70359 -9.77741 -11.3561 -9.54424 -7.90296 TIMING: 7852000 CPU: 20653.1, 0.00260067/step Wall: 20653.1, 0.00260067/step, 1.55173 hours remaining, 211.382812 MB of memory in use. ENERGY: 7852000 646.0859 1892.4261 1822.2004 114.8199 -213096.3320 18157.9827 0.0000 0.0000 34548.1639 -155914.6531 299.0861 -190462.8169 -155822.7285 298.2792 -44.5621 -12.0848 562958.0310 2.6177 2.6786 LDB: ============= START OF LOAD BALANCING ============== 20657.3 LDB: ============== END OF LOAD BALANCING =============== 20657.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20657.3 LDB: ============= START OF LOAD BALANCING ============== 20657.5 LDB: Largest compute 5798 load 0.024599 is 20.4% of average load 0.120452 LDB: Average compute 0.001354 is 1.1% of average load 0.120452 LDB: TIME 20657.5 LOAD: AVG 0.120452 MAX 0.171448 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.41 MB LDB: TIME 20657.5 LOAD: AVG 0.120452 MAX 0.171448 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.41 MB LDB: TIME 20657.5 LOAD: AVG 0.120452 MAX 0.171448 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.41 MB LDB: ============== END OF LOAD BALANCING =============== 20657.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20657.5 PRESSURE: 7853000 -1.9294 5.25129 28.3845 5.25137 1.67151 234.229 28.3841 234.229 -18.3919 GPRESSURE: 7853000 37.6237 10.0188 -4.28052 -72.9692 56.784 273.972 40.1418 239.458 -11.8173 PRESSAVG: 7853000 -9.89951 9.32899 14.3894 9.32906 11.4463 2.21111 14.3894 2.21106 23.7236 GPRESSAVG: 7853000 -10.1149 9.23144 14.595 9.78177 11.6774 2.41703 14.3384 1.80742 23.7936 TIMING: 7853000 CPU: 20655.7, 0.00261425/step Wall: 20655.7, 0.00261425/step, 1.55911 hours remaining, 211.441406 MB of memory in use. ENERGY: 7853000 690.1054 1883.3874 1847.9600 118.9759 -213076.1860 18295.6423 0.0000 0.0000 34474.1690 -155765.9461 298.4455 -190240.1151 -155668.1614 298.4398 -6.2166 27.5301 562522.5933 8.4234 8.4520 PRESSURE: 7854000 180.42 -205.122 2.83515 -205.122 134.604 -163.706 2.83484 -163.704 33.5968 GPRESSURE: 7854000 279.606 -266.697 -39.2672 -140.055 93.5699 -177.692 -0.449155 -149.429 88.0295 PRESSAVG: 7854000 -3.49853 7.48286 9.00197 7.48286 24.7081 -39.311 9.00196 -39.311 -11.5502 GPRESSAVG: 7854000 -3.53377 7.76205 8.92746 7.03146 24.6095 -39.4171 9.0794 -39.1096 -11.4231 TIMING: 7854000 CPU: 20658.3, 0.00260581/step Wall: 20658.3, 0.00260581/step, 1.55335 hours remaining, 211.441406 MB of memory in use. ENERGY: 7854000 615.4986 1860.7455 1839.5275 102.0779 -212996.9406 18342.9688 0.0000 0.0000 34607.8036 -155628.3187 299.6024 -190236.1223 -155530.6608 299.1656 116.2069 153.7350 562354.0843 3.2198 3.2175 PRESSURE: 7855000 -84.4996 111.804 -138.18 111.804 -433.802 -31.5179 -138.18 -31.5189 -163.269 GPRESSURE: 7855000 -131.116 111.822 -188.015 73.6954 -287.164 -94.1189 -85.9318 -22.7923 -165.291 PRESSAVG: 7855000 -6.45374 1.28818 20.1344 1.28821 10.3325 -18.7371 20.1344 -18.7371 -6.76697 GPRESSAVG: 7855000 -6.65221 1.65745 19.9702 1.4546 10.2875 -18.6875 20.3509 -18.9314 -6.72343 TIMING: 7855000 CPU: 20660.9, 0.00260521/step Wall: 20660.9, 0.00260521/step, 1.55227 hours remaining, 211.441406 MB of memory in use. ENERGY: 7855000 653.7500 1899.8443 1847.0152 105.7438 -212940.3651 17966.4234 0.0000 0.0000 34531.1466 -155936.4417 298.9388 -190467.5883 -155841.0746 299.3786 -227.1900 -194.5235 561062.2646 -0.9627 -1.0294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7855000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7855000 WRITING COORDINATES TO RESTART FILE AT STEP 7855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7856000 -22.1447 -3.86654 -56.2353 -3.86713 320.347 -93.6735 -56.2347 -93.6733 -4.67338 GPRESSURE: 7856000 68.1296 -60.7162 -40.7045 20.9761 363.702 -61.3553 -65.0742 -51.1451 -36.4747 PRESSAVG: 7856000 -8.96674 -20.8741 6.5505 -20.8741 9.40918 -15.1058 6.55049 -15.1058 5.93467 GPRESSAVG: 7856000 -8.97321 -21.1197 6.70744 -20.815 9.57284 -15.2446 6.45248 -14.6159 5.66782 TIMING: 7856000 CPU: 20663.6, 0.00265803/step Wall: 20663.6, 0.00265803/step, 1.58301 hours remaining, 211.441406 MB of memory in use. ENERGY: 7856000 640.7734 1920.3592 1846.4090 103.8433 -212876.3071 18208.0678 0.0000 0.0000 34659.7917 -155497.0629 300.0525 -190156.8546 -155405.1107 299.2411 97.8429 131.7858 560728.7346 2.1257 2.0891 LDB: ============= START OF LOAD BALANCING ============== 20667.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20667.7 LDB: =============== DONE WITH MIGRATION ================ 20667.7 LDB: ============= START OF LOAD BALANCING ============== 20668 LDB: Largest compute 5798 load 0.024758 is 20.6% of average load 0.120354 LDB: Average compute 0.001348 is 1.1% of average load 0.120354 LDB: TIME 20668 LOAD: AVG 0.120354 MAX 0.170446 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.441 MB LDB: TIME 20668 LOAD: AVG 0.120354 MAX 0.170446 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: TIME 20668 LOAD: AVG 0.120354 MAX 0.170446 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20668 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20668 PRESSURE: 7857000 76.0778 -129.264 -46.118 -129.264 -69.2724 2.37439 -46.1188 2.37499 -352.662 GPRESSURE: 7857000 166.18 -174.263 5.09677 -104.052 -55.7193 -17.9285 -51.4873 27.8744 -348.892 PRESSAVG: 7857000 -26.6736 -9.19531 -23.7087 -9.19528 27.2872 -20.2491 -23.7087 -20.2491 0.343068 GPRESSAVG: 7857000 -26.5702 -9.36679 -23.9081 -9.56902 27.0761 -20.2748 -23.4875 -20.5138 0.282339 TIMING: 7857000 CPU: 20666.2, 0.00261229/step Wall: 20666.2, 0.00261229/step, 1.55504 hours remaining, 210.472656 MB of memory in use. ENERGY: 7857000 677.4825 1872.2822 1831.3676 104.7454 -212314.4673 17977.7054 0.0000 0.0000 34615.0266 -155235.8576 299.6649 -189850.8842 -155130.6031 300.2065 -115.2855 -79.4771 562945.7395 0.3189 0.2627 PRESSURE: 7858000 149.601 24.0257 105.037 24.0247 -207.562 0.135114 105.037 0.136576 -87.8026 GPRESSURE: 7858000 134.318 44.8905 56.9876 79.3002 -157.408 69.6444 59.2972 -22.5448 -24.9485 PRESSAVG: 7858000 -25.4039 2.1365 24.1618 2.13649 42.9323 24.9237 24.1618 24.9237 -29.1189 GPRESSAVG: 7858000 -25.5072 2.36826 24.6245 2.42002 43.0142 25.1117 24.1593 24.9098 -29.1655 TIMING: 7858000 CPU: 20668.8, 0.00259649/step Wall: 20668.8, 0.00259649/step, 1.54491 hours remaining, 210.675781 MB of memory in use. ENERGY: 7858000 640.2668 1934.6565 1844.2372 101.2836 -212368.3260 17986.1586 0.0000 0.0000 34571.5418 -155290.1814 299.2885 -189861.7232 -155201.3271 300.5567 -48.5876 -16.0129 563021.5469 -3.8635 -3.8862 PRESSURE: 7859000 -123.658 279.527 4.79865 279.527 12.3484 -125.602 4.7979 -125.604 -136.781 GPRESSURE: 7859000 -107.777 270.949 50.2357 258.431 15.9087 -99.9529 36.191 -122.495 -60.5555 PRESSAVG: 7859000 -18.5494 4.989 23.5531 4.98902 39.9855 -11.9177 23.5531 -11.9177 -16.5087 GPRESSAVG: 7859000 -18.8167 4.89515 23.547 5.21098 40.047 -12.135 22.9993 -12.1843 -16.144 TIMING: 7859000 CPU: 20671.4, 0.00259783/step Wall: 20671.4, 0.00259783/step, 1.54499 hours remaining, 210.675781 MB of memory in use. ENERGY: 7859000 631.6096 1928.4197 1844.5988 113.0748 -212784.8285 18171.9680 0.0000 0.0000 34781.2827 -155313.8749 301.1042 -190095.1575 -155216.1246 300.2163 -82.6967 -50.8079 563584.8014 1.6425 1.6955 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7860000 WRITING COORDINATES TO RESTART FILE AT STEP 7860000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7860000 -12.6696 86.0748 -133.611 86.0741 176.558 -51.9671 -133.611 -51.9664 -67.0271 GPRESSURE: 7860000 25.5084 105.88 -64.9935 23.1517 191.866 -60.3954 -145.609 -38.3489 -19.554 PRESSAVG: 7860000 -12.8717 36.4715 1.50519 36.4715 -19.5614 -17.2568 1.5052 -17.2567 26.5992 GPRESSAVG: 7860000 -12.7065 36.6002 1.18776 36.6177 -19.6277 -17.3343 1.77897 -17.1654 26.4052 TIMING: 7860000 CPU: 20674, 0.0026461/step Wall: 20674, 0.0026461/step, 1.57296 hours remaining, 210.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7860000 689.7858 1946.5156 1843.0139 108.2124 -212940.9223 18311.1146 0.0000 0.0000 34547.9055 -155494.3745 299.0839 -190042.2800 -155403.3165 299.2070 32.2870 65.9401 561816.9663 -1.9446 -1.9763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7860000 WRITING VELOCITIES TO RESTART FILE AT STEP 7860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20678.2 LDB: ============== END OF LOAD BALANCING =============== 20678.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20678.2 LDB: ============= START OF LOAD BALANCING ============== 20678.5 LDB: Largest compute 5798 load 0.024317 is 20.2% of average load 0.120445 LDB: Average compute 0.001350 is 1.1% of average load 0.120445 LDB: TIME 20678.5 LOAD: AVG 0.120445 MAX 0.171334 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.469 MB LDB: TIME 20678.5 LOAD: AVG 0.120445 MAX 0.171334 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.527 MB LDB: TIME 20678.5 LOAD: AVG 0.120445 MAX 0.171334 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20678.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20678.5 PRESSURE: 7861000 -10.3593 -3.87644 -87.0011 -3.8764 -45.9891 19.1512 -87.0009 19.1501 -29.7521 GPRESSURE: 7861000 -19.2546 77.6929 25.6105 -20.6434 -0.116752 -86.1741 -93.4074 37.1127 38.7373 PRESSAVG: 7861000 -3.49037 3.71904 -4.36246 3.71902 8.2663 -3.28922 -4.36248 -3.28919 -1.06539 GPRESSAVG: 7861000 -3.67396 3.50954 -4.09414 3.33572 8.15964 -3.03474 -4.59514 -3.09225 -0.996044 TIMING: 7861000 CPU: 20676.7, 0.00262876/step Wall: 20676.7, 0.00262876/step, 1.56192 hours remaining, 211.375000 MB of memory in use. ENERGY: 7861000 641.7959 1858.5966 1835.9328 112.9220 -212900.0919 18171.5954 0.0000 0.0000 34520.1097 -155759.1397 298.8432 -190279.2494 -155669.1556 299.5632 -28.7002 6.4553 563128.4892 1.2368 1.1632 PRESSURE: 7862000 -144.244 64.0406 145.174 64.0396 -9.67886 -13.416 145.173 -13.4168 -308.915 GPRESSURE: 7862000 -118.032 103.662 169.137 57.3918 47.8877 54.4354 169.548 -70.3709 -291.738 PRESSAVG: 7862000 -13.7371 -24.5463 14.5857 -24.5463 5.68788 -9.07043 14.5857 -9.07039 26.7558 GPRESSAVG: 7862000 -13.6022 -24.2172 14.969 -24.4443 5.79229 -9.00735 14.4386 -9.23004 26.7326 TIMING: 7862000 CPU: 20679.3, 0.00260896/step Wall: 20679.3, 0.00260896/step, 1.54943 hours remaining, 211.578125 MB of memory in use. ENERGY: 7862000 689.5265 1871.1203 1827.5783 104.5069 -212976.0678 18053.2820 0.0000 0.0000 34707.0131 -155723.0406 300.4613 -190430.0537 -155633.4905 299.7754 -154.2793 -120.6274 562155.4193 6.2355 6.3076 PRESSURE: 7863000 -33.2492 93.3541 -286.906 93.3545 -54.7296 -74.6191 -286.906 -74.6204 -81.2601 GPRESSURE: 7863000 -18.3352 1.09361 -321.799 132.774 54.2636 -69.3805 -146.883 -108.274 -106.353 PRESSAVG: 7863000 -0.426915 12.4752 -5.78869 12.4753 -15.251 -17.8526 -5.78871 -17.8526 15.6841 GPRESSAVG: 7863000 -0.414476 12.6097 -5.98509 12.665 -15.2067 -18.24 -5.41209 -17.8659 15.5475 TIMING: 7863000 CPU: 20681.9, 0.00259823/step Wall: 20681.9, 0.00259823/step, 1.54234 hours remaining, 211.578125 MB of memory in use. ENERGY: 7863000 611.6716 1933.8297 1864.0683 109.1239 -212870.4290 18087.7473 0.0000 0.0000 34648.0306 -155615.9575 299.9507 -190263.9881 -155524.9724 299.3835 -56.4130 -23.4749 563559.9920 0.0020 -0.0246 PRESSURE: 7864000 -309.018 -54.1306 -102.729 -54.1311 -188.485 -48.9393 -102.728 -48.9383 113.726 GPRESSURE: 7864000 -241.094 -44.4968 -68.8258 -12.2269 -144.051 -87.3905 -45.2407 -54.8566 123.731 PRESSAVG: 7864000 -20.7418 4.91762 20.4262 4.91763 53.4835 -0.570426 20.4262 -0.57046 -11.8153 GPRESSAVG: 7864000 -20.8915 4.88634 20.5498 4.7809 53.4117 -0.19686 19.9327 -1.31989 -11.3909 TIMING: 7864000 CPU: 20684.5, 0.00260337/step Wall: 20684.5, 0.00260337/step, 1.54466 hours remaining, 211.578125 MB of memory in use. ENERGY: 7864000 628.9007 1915.6318 1857.9900 102.6965 -212736.6523 18074.7659 0.0000 0.0000 34538.4408 -155618.2268 299.0019 -190156.6676 -155527.0608 299.3661 -127.9254 -87.1379 563510.9367 6.9755 7.0431 LDB: ============= START OF LOAD BALANCING ============== 20688.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20688.6 LDB: =============== DONE WITH MIGRATION ================ 20688.6 LDB: ============= START OF LOAD BALANCING ============== 20688.9 LDB: Largest compute 5798 load 0.024445 is 20.3% of average load 0.120444 LDB: Average compute 0.001357 is 1.1% of average load 0.120444 LDB: TIME 20688.9 LOAD: AVG 0.120444 MAX 0.169452 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.18 MB LDB: TIME 20688.9 LOAD: AVG 0.120444 MAX 0.169452 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: TIME 20688.9 LOAD: AVG 0.120444 MAX 0.169452 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: ============== END OF LOAD BALANCING =============== 20688.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20688.9 PRESSURE: 7865000 163.224 -35.5088 117.361 -35.5086 -293.677 -48.3099 117.361 -48.3099 -111.989 GPRESSURE: 7865000 209.027 -81.8343 139.266 -30.318 -230.022 -108.388 115.961 -88.6912 -115.863 PRESSAVG: 7865000 17.5799 -27.4503 -15.9398 -27.4502 -36.7999 -31.6376 -15.9398 -31.6376 18.677 GPRESSAVG: 7865000 17.9795 -27.5066 -16.1453 -27.4145 -36.9815 -31.9323 -16.0913 -30.9751 18.302 TIMING: 7865000 CPU: 20687.1, 0.00262295/step Wall: 20687.1, 0.00262295/step, 1.55555 hours remaining, 213.753906 MB of memory in use. ENERGY: 7865000 647.5764 1871.6929 1831.4208 117.0380 -212822.0487 18167.9476 0.0000 0.0000 34610.0737 -155576.2993 299.6221 -190186.3730 -155476.9207 299.1921 -80.8141 -45.6195 562461.2002 -0.1810 -0.2334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7865000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7865000 WRITING COORDINATES TO RESTART FILE AT STEP 7865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7866000 -1.07106 -53.2084 64.2628 -53.2081 10.3848 -115.153 64.2623 -115.151 176.77 GPRESSURE: 7866000 46.2963 44.4977 41.9816 -50.3329 11.9578 -131.93 30.5182 -158.111 230.698 PRESSAVG: 7866000 36.0977 17.8197 -34.7895 17.8196 -31.6517 10.383 -34.7896 10.3831 -13.25 GPRESSAVG: 7866000 36.0209 18.2582 -34.9758 17.3776 -31.7046 10.4237 -34.4287 10.4116 -13.0909 TIMING: 7866000 CPU: 20690.2, 0.00309449/step Wall: 20690.2, 0.00309449/step, 1.83435 hours remaining, 213.957031 MB of memory in use. ENERGY: 7866000 622.1511 1880.0247 1840.3329 109.7356 -212819.9537 18106.3387 0.0000 0.0000 34488.3288 -155773.0418 298.5681 -190261.3706 -155678.4709 299.0221 62.0278 96.3173 563168.9174 -2.9347 -2.9249 PRESSURE: 7867000 -130.618 90.7975 27.7709 90.7977 52.2744 -84.0353 27.7719 -84.0356 -12.8472 GPRESSURE: 7867000 -50.6088 124.791 9.29535 25.6608 66.2858 7.94654 49.1306 -123.819 -20.4082 PRESSAVG: 7867000 31.4688 -20.3423 -13.5207 -20.3423 -25.1298 8.41103 -13.5207 8.41101 -1.54441 GPRESSAVG: 7867000 31.3957 -20.2168 -13.1812 -20.0278 -25.0041 8.41498 -13.7121 8.23463 -1.4384 TIMING: 7867000 CPU: 20692.8, 0.00260184/step Wall: 20692.8, 0.00260184/step, 1.54159 hours remaining, 214.109375 MB of memory in use. ENERGY: 7867000 624.9349 1869.0422 1822.2169 102.2414 -213211.4198 18332.1683 0.0000 0.0000 34635.1852 -155825.6308 299.8395 -190460.8160 -155719.2224 299.4142 -30.3971 -1.5771 563837.2329 1.5982 1.6511 PRESSURE: 7868000 -56.1017 -143.046 123.47 -143.045 -116.421 -154.325 123.468 -154.325 208.207 GPRESSURE: 7868000 -34.9336 -161.395 136.744 -91.3801 -53.2127 -58.6078 184.543 -172.187 223.947 PRESSAVG: 7868000 27.9714 -25.9111 -4.88696 -25.911 -39.063 -16.6546 -4.88697 -16.6546 6.49617 GPRESSAVG: 7868000 27.9963 -26.4558 -5.17635 -25.8759 -39.1448 -16.7838 -4.48665 -17.0391 6.32342 TIMING: 7868000 CPU: 20695.4, 0.0025974/step Wall: 20695.4, 0.0025974/step, 1.53824 hours remaining, 214.109375 MB of memory in use. ENERGY: 7868000 641.4038 1899.1049 1855.6029 97.7852 -213075.3329 18203.3307 0.0000 0.0000 34638.9647 -155739.1407 299.8722 -190378.1054 -155640.3210 299.4621 11.8947 45.2667 560144.7071 -1.5318 -1.6084 LDB: ============= START OF LOAD BALANCING ============== 20699.5 LDB: ============== END OF LOAD BALANCING =============== 20699.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20699.6 LDB: ============= START OF LOAD BALANCING ============== 20699.8 LDB: Largest compute 5798 load 0.024983 is 20.8% of average load 0.120349 LDB: Average compute 0.001355 is 1.1% of average load 0.120349 LDB: TIME 20699.8 LOAD: AVG 0.120349 MAX 0.171499 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.238 MB LDB: TIME 20699.8 LOAD: AVG 0.120349 MAX 0.171499 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: TIME 20699.8 LOAD: AVG 0.120349 MAX 0.171499 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: ============== END OF LOAD BALANCING =============== 20699.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20699.8 PRESSURE: 7869000 46.8904 115.093 6.55161 115.093 -162.887 -46.9469 6.55123 -46.9482 -254.427 GPRESSURE: 7869000 16.3579 82.0852 96.3541 28.0307 -98.7521 -119.257 -35.7623 -55.4586 -207.337 PRESSAVG: 7869000 16.0714 7.79847 10.4059 7.79848 -11.5135 -1.86184 10.4059 -1.86188 16.9374 GPRESSAVG: 7869000 16.0611 8.09661 10.6561 7.63974 -11.5232 -1.75496 10.145 -2.03224 16.7084 TIMING: 7869000 CPU: 20698, 0.00262085/step Wall: 20698, 0.00262085/step, 1.5514 hours remaining, 211.527344 MB of memory in use. ENERGY: 7869000 653.6063 1899.2940 1849.7144 103.2711 -212789.4416 17952.0690 0.0000 0.0000 34594.8190 -155736.6679 299.4900 -190331.4868 -155641.7893 299.1429 -123.4746 -96.5770 563685.1626 7.1651 7.0821 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7870000 WRITING COORDINATES TO RESTART FILE AT STEP 7870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7870000 -152.708 107.561 113.035 107.561 87.3441 82.0876 113.035 82.0882 -24.9906 GPRESSURE: 7870000 -139.451 77.8885 90.5231 64.4854 130.5 47.3181 135.254 81.3996 1.03118 PRESSAVG: 7870000 24.8911 2.15018 31.1506 2.15017 -16.5486 -8.07834 31.1507 -8.07843 -9.16635 GPRESSAVG: 7870000 24.8765 2.34852 30.9622 2.29989 -16.7026 -7.71689 30.7534 -8.00569 -9.08228 TIMING: 7870000 CPU: 20700.7, 0.00264958/step Wall: 20700.7, 0.00264958/step, 1.56767 hours remaining, 211.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7870000 674.7432 1924.9030 1853.6239 125.4495 -212945.0716 18083.1942 0.0000 0.0000 34558.4112 -155724.7466 299.1748 -190283.1578 -155628.4241 299.1971 -30.1182 -2.6398 562398.0676 -0.2746 -0.3028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7870000 PRESSURE: 7871000 -81.4147 186.003 100.676 186.002 -20.1237 -113.442 100.676 -113.443 -118.619 GPRESSURE: 7871000 -69.1448 185.614 126.361 226.232 19.6836 -23.9677 106.772 -184.118 -60.4565 PRESSAVG: 7871000 12.6518 -0.781969 -3.05672 -0.781994 -7.59516 28.3163 -3.05671 28.3163 12.9938 GPRESSAVG: 7871000 12.3037 -1.20271 -2.84456 -0.775533 -7.57405 28.0998 -3.16487 28.7397 13.0759 TIMING: 7871000 CPU: 20703.3, 0.00261484/step Wall: 20703.3, 0.00261484/step, 1.54639 hours remaining, 211.722656 MB of memory in use. ENERGY: 7871000 673.3687 1857.4609 1842.6894 109.0374 -212787.4767 17957.5031 0.0000 0.0000 34509.7468 -155837.6704 298.7535 -190347.4172 -155738.1974 299.6352 -73.3857 -36.6393 561387.1448 6.0168 5.9352 PRESSURE: 7872000 37.8444 -12.2282 -239.276 -12.2294 119.648 -108.574 -239.276 -108.573 174.555 GPRESSURE: 7872000 71.5586 65.2868 -192.128 -6.83264 156.361 -53.8719 -209.838 -123.994 208.719 PRESSAVG: 7872000 -38.0798 -5.44449 8.98496 -5.44446 -1.28525 10.6726 8.985 10.6726 40.5101 GPRESSAVG: 7872000 -38.1361 -5.63218 9.16748 -5.54136 -1.24075 10.7339 9.32413 10.2506 40.4988 TIMING: 7872000 CPU: 20705.9, 0.00260993/step Wall: 20705.9, 0.00260993/step, 1.54276 hours remaining, 211.722656 MB of memory in use. ENERGY: 7872000 661.4312 1851.2681 1819.6064 114.5057 -213044.9864 18392.1412 0.0000 0.0000 34486.3802 -155719.6537 298.5512 -190206.0339 -155628.0829 298.4592 110.6823 145.5463 561499.4909 0.3817 0.3740 LDB: ============= START OF LOAD BALANCING ============== 20710 LDB: ============== END OF LOAD BALANCING =============== 20710 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20710 LDB: ============= START OF LOAD BALANCING ============== 20710.3 LDB: Largest compute 5798 load 0.025370 is 21.1% of average load 0.120395 LDB: Average compute 0.001358 is 1.1% of average load 0.120395 LDB: TIME 20710.3 LOAD: AVG 0.120395 MAX 0.170781 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 20710.3 LOAD: AVG 0.120395 MAX 0.170781 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 20710.3 LOAD: AVG 0.120395 MAX 0.170781 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20710.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20710.3 PRESSURE: 7873000 181.824 -208.035 110.48 -208.035 124.609 -4.35907 110.478 -4.35902 96.7349 GPRESSURE: 7873000 203.148 -246.79 90.0992 -128.502 207.589 -44.9323 90.464 -34.4683 94.3788 PRESSAVG: 7873000 -54.3326 -9.08321 19.1883 -9.0832 -20.2888 22.5993 19.1883 22.5993 79.684 GPRESSAVG: 7873000 -54.006 -9.23747 19.2004 -9.02617 -20.1374 22.8945 18.8552 22.9877 79.3179 TIMING: 7873000 CPU: 20708.5, 0.00261893/step Wall: 20708.5, 0.00261893/step, 1.54735 hours remaining, 212.355469 MB of memory in use. ENERGY: 7873000 632.2975 1834.1615 1827.5988 99.7572 -212915.2512 18263.4229 0.0000 0.0000 34382.9131 -155875.1001 297.6555 -190258.0132 -155783.3864 298.9368 134.3893 168.3719 559892.2271 1.6875 1.7248 PRESSURE: 7874000 -3.31889 10.5873 -50.5932 10.5875 146.016 -81.0136 -50.5926 -81.0124 -208.614 GPRESSURE: 7874000 28.3036 -17.5456 -17.9281 35.2692 169.379 -27.2397 -17.214 -69.433 -162.457 PRESSAVG: 7874000 4.27154 -13.4569 14.7455 -13.4569 -15.3553 4.53812 14.7455 4.5381 19.836 GPRESSAVG: 7874000 4.20438 -13.1146 14.7442 -13.8524 -15.5143 3.90638 15.0666 4.91223 19.9462 TIMING: 7874000 CPU: 20711.1, 0.00259908/step Wall: 20711.1, 0.00259908/step, 1.5349 hours remaining, 212.425781 MB of memory in use. ENERGY: 7874000 641.4668 1883.6069 1852.9416 103.8709 -212957.0813 18233.1719 0.0000 0.0000 34511.1391 -155730.8840 298.7656 -190242.0231 -155636.3151 299.6270 -21.9721 11.7419 563460.0418 2.9174 2.8788 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7875000 WRITING COORDINATES TO RESTART FILE AT STEP 7875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7875000 62.4281 118.488 36.2832 118.489 -30.801 -97.6308 36.2833 -97.6308 10.4285 GPRESSURE: 7875000 107.36 98.1064 19.7426 39.4715 31.1515 -4.67214 63.824 -131.041 1.2233 PRESSAVG: 7875000 -14.4329 6.68359 -5.26893 6.68358 46.9598 -34.1564 -5.26891 -34.1565 -38.6584 GPRESSAVG: 7875000 -14.2892 6.8445 -5.56071 6.77713 46.7901 -33.9716 -5.11685 -34.4935 -38.6279 TIMING: 7875000 CPU: 20713.8, 0.00263773/step Wall: 20713.8, 0.00263773/step, 1.55699 hours remaining, 212.425781 MB of memory in use. ENERGY: 7875000 644.9320 1840.3313 1869.8595 106.5884 -213390.1409 18320.9247 0.0000 0.0000 34508.4619 -156099.0431 298.7424 -190607.5050 -155999.0144 298.7548 14.0185 46.5781 562361.7498 -2.0439 -2.0423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7875000 PRESSURE: 7876000 -29.3358 59.6585 264.352 59.6589 335.606 64.0924 264.353 64.0932 475.525 GPRESSURE: 7876000 -5.13814 -14.2649 185.03 160.72 337.119 71.9282 288.764 92.6624 547.057 PRESSAVG: 7876000 -31.2596 0.119977 5.49949 0.11994 21.795 -8.35616 5.4995 -8.35622 17.312 GPRESSAVG: 7876000 -31.1505 0.12178 5.6211 0.526658 21.6928 -7.85345 5.53445 -8.74461 17.2333 TIMING: 7876000 CPU: 20716.4, 0.00261659/step Wall: 20716.4, 0.00261659/step, 1.54379 hours remaining, 212.425781 MB of memory in use. ENERGY: 7876000 649.2423 1873.3221 1851.3635 110.5447 -213436.2561 18712.3859 0.0000 0.0000 34547.9380 -155691.4596 299.0842 -190239.3976 -155603.9519 299.1801 260.5985 293.0126 563191.8256 2.6158 2.5919 LDB: ============= START OF LOAD BALANCING ============== 20720.5 LDB: ============== END OF LOAD BALANCING =============== 20720.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20720.5 LDB: ============= START OF LOAD BALANCING ============== 20720.8 LDB: Largest compute 5798 load 0.027062 is 22.5% of average load 0.120463 LDB: Average compute 0.001355 is 1.1% of average load 0.120463 LDB: TIME 20720.8 LOAD: AVG 0.120463 MAX 0.172023 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.84 MB LDB: TIME 20720.8 LOAD: AVG 0.120463 MAX 0.172023 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.082 MB LDB: TIME 20720.8 LOAD: AVG 0.120463 MAX 0.172023 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.082 MB LDB: ============== END OF LOAD BALANCING =============== 20720.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20720.8 PRESSURE: 7877000 115.204 -68.5802 34.4792 -68.5799 115.256 152.457 34.4791 152.457 217.275 GPRESSURE: 7877000 103.091 -89.4646 -59.045 -103.758 208.423 284.175 10.7064 105.468 245.759 PRESSAVG: 7877000 -35.6606 25.6479 1.2852 25.6479 28.2044 -11.0003 1.28515 -11.0003 27.0232 GPRESSAVG: 7877000 -35.4201 25.9913 1.02517 25.2896 28.2952 -10.8307 1.21148 -10.9082 26.8278 TIMING: 7877000 CPU: 20719, 0.00262145/step Wall: 20719, 0.00262145/step, 1.54593 hours remaining, 211.257812 MB of memory in use. ENERGY: 7877000 641.4428 1846.6489 1848.6620 112.8793 -213418.1836 18474.7483 0.0000 0.0000 34656.4846 -155837.3176 300.0239 -190493.8023 -155739.3171 298.6265 149.2447 185.7576 560948.2480 6.5224 6.5676 PRESSURE: 7878000 -206.071 -79.4769 -23.1516 -79.4762 -13.7212 56.7689 -23.1519 56.7697 37.4332 GPRESSURE: 7878000 -134.658 -51.3162 -109.731 -109.013 -2.12259 8.77467 43.0168 26.3372 48.6299 PRESSAVG: 7878000 0.471937 -6.40831 -4.29282 -6.40834 -41.2173 -6.75967 -4.29283 -6.75969 55.9618 GPRESSAVG: 7878000 0.135481 -6.69331 -4.1681 -6.61956 -41.2337 -7.38685 -4.5763 -6.61911 56.2807 TIMING: 7878000 CPU: 20721.6, 0.00261028/step Wall: 20721.6, 0.00261028/step, 1.53862 hours remaining, 211.457031 MB of memory in use. ENERGY: 7878000 641.1591 1857.9232 1841.4207 113.5253 -212750.5521 18238.2188 0.0000 0.0000 34370.9464 -155687.3586 297.5519 -190058.3050 -155590.6236 298.8033 -60.7863 -29.3836 564128.7967 5.0721 5.0608 PRESSURE: 7879000 -72.1426 -46.3492 177.437 -46.3491 -310.842 -88.3429 177.437 -88.3428 -315.837 GPRESSURE: 7879000 31.8637 -30.0155 66.4711 -72.7639 -350.568 -50.0767 223.801 -53.5606 -270.765 PRESSAVG: 7879000 11.932 5.56107 26.6466 5.56108 -18.1572 -26.2838 26.6467 -26.2838 24.4244 GPRESSAVG: 7879000 12.4042 5.47867 27.0501 5.87617 -18.3396 -25.7253 26.9627 -26.0943 24.2498 TIMING: 7879000 CPU: 20724.2, 0.00260775/step Wall: 20724.2, 0.00260775/step, 1.5364 hours remaining, 211.457031 MB of memory in use. ENERGY: 7879000 656.9583 1909.2915 1866.5386 97.3652 -212673.7311 17870.9405 0.0000 0.0000 34466.1277 -155806.5093 298.3759 -190272.6370 -155715.6465 298.8000 -232.9404 -196.4896 564071.4677 6.0664 6.1048 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7880000 WRITING COORDINATES TO RESTART FILE AT STEP 7880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7880000 -257.516 112.775 -140.353 112.775 32.6387 -38.0979 -140.353 -38.0976 57.3294 GPRESSURE: 7880000 -244.132 54.8873 -129.226 126.526 77.91 -64.0461 -93.6389 7.16754 90.9838 PRESSAVG: 7880000 -14.1052 32.0912 -10.2904 32.0912 21.2616 27.3661 -10.2904 27.3661 -13.0739 GPRESSAVG: 7880000 -14.3925 32.0345 -10.3398 32.5791 21.4658 27.1997 -10.7247 27.3423 -13.2203 TIMING: 7880000 CPU: 20726.9, 0.00267389/step Wall: 20726.9, 0.00267389/step, 1.57462 hours remaining, 211.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7880000 666.6515 1914.1406 1842.3124 111.4047 -213078.1564 18094.5740 0.0000 0.0000 34719.7420 -155729.3312 300.5715 -190449.0732 -155629.3198 299.4279 -55.8494 -25.0795 560619.0256 -1.9725 -2.0490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7880000 LDB: ============= START OF LOAD BALANCING ============== 20731 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20731 LDB: =============== DONE WITH MIGRATION ================ 20731 LDB: ============= START OF LOAD BALANCING ============== 20731.3 LDB: Largest compute 5798 load 0.025444 is 21.1% of average load 0.120393 LDB: Average compute 0.001363 is 1.1% of average load 0.120393 LDB: TIME 20731.3 LOAD: AVG 0.120393 MAX 0.169696 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 20731.3 LOAD: AVG 0.120393 MAX 0.169696 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 20731.3 LOAD: AVG 0.120393 MAX 0.169696 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20731.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20731.3 PRESSURE: 7881000 164.403 -23.4582 9.83837 -23.4579 -17.527 193.971 9.83791 193.971 12.7146 GPRESSURE: 7881000 139.343 -51.4117 -84.5326 -54.4733 15.5723 204.69 75.9912 133.371 118.692 PRESSAVG: 7881000 12.9897 6.85543 -52.1934 6.8554 -46.8819 -3.448 -52.1934 -3.44802 11.0016 GPRESSAVG: 7881000 13.1844 7.08116 -52.4738 6.36852 -46.8024 -3.90727 -51.9931 -3.58261 10.8867 TIMING: 7881000 CPU: 20729.5, 0.00261933/step Wall: 20729.5, 0.00261933/step, 1.54177 hours remaining, 210.750000 MB of memory in use. ENERGY: 7881000 616.2598 1879.8157 1834.6072 116.2477 -212873.0565 18134.5248 0.0000 0.0000 34428.3262 -155863.2752 298.0487 -190291.6014 -155769.8809 298.7541 53.1968 91.2026 561829.5582 -7.6302 -7.5771 PRESSURE: 7882000 -26.8845 9.89848 2.38084 9.89907 -41.3639 87.5404 2.38032 87.5404 117.522 GPRESSURE: 7882000 41.7328 58.1985 22.0527 -18.4661 -42.2089 -7.65198 40.0124 159.981 132.979 PRESSAVG: 7882000 18.0131 -26.7492 -30.8514 -26.7492 -12.8587 -14.555 -30.8514 -14.555 13.204 GPRESSAVG: 7882000 17.7387 -26.5339 -30.6571 -26.9197 -12.8313 -14.0691 -30.7255 -14.3839 13.2267 TIMING: 7882000 CPU: 20732.1, 0.00260817/step Wall: 20732.1, 0.00260817/step, 1.53447 hours remaining, 210.750000 MB of memory in use. ENERGY: 7882000 590.7383 1928.4764 1877.5733 110.9827 -212818.2398 18133.0096 0.0000 0.0000 34431.8775 -155745.5820 298.0794 -190177.4595 -155652.4198 299.2101 16.4245 44.1675 560447.6060 6.1195 6.0447 PRESSURE: 7883000 -222.17 25.1566 222.609 25.1567 15.5886 -76.6353 222.608 -76.6361 -254.856 GPRESSURE: 7883000 -211.547 -41.5011 209.446 59.1723 17.2387 39.8926 252.734 -116.062 -173.896 PRESSAVG: 7883000 -14.488 -14.3538 -21.172 -14.3539 -3.50848 -12.0362 -21.172 -12.0362 -14.4793 GPRESSAVG: 7883000 -14.3947 -14.6785 -21.3169 -14.0865 -3.62351 -11.7622 -21.5624 -11.8027 -14.373 TIMING: 7883000 CPU: 20734.7, 0.00260105/step Wall: 20734.7, 0.00260105/step, 1.52956 hours remaining, 210.750000 MB of memory in use. ENERGY: 7883000 654.9106 1838.3765 1867.7995 89.7459 -212958.6847 18025.7099 0.0000 0.0000 34498.2780 -155983.8644 298.6542 -190482.1424 -155888.5720 298.4170 -153.8126 -122.7347 562134.0464 -10.8253 -10.7971 PRESSURE: 7884000 30.7454 -75.1794 -44.6837 -75.1797 264.077 45.036 -44.6831 45.0375 -83.2655 GPRESSURE: 7884000 85.4863 19.8534 18.8816 -121.553 257.949 20.6129 -80.6419 61.7395 -25.1095 PRESSAVG: 7884000 2.76803 -0.137662 -3.40778 -0.137694 17.5189 -14.0731 -3.40782 -14.0731 -20.1239 GPRESSAVG: 7884000 2.79456 0.0605987 -3.41564 -0.325611 17.5754 -13.8716 -3.34741 -14.3775 -20.2701 TIMING: 7884000 CPU: 20737.3, 0.00260128/step Wall: 20737.3, 0.00260128/step, 1.52897 hours remaining, 210.750000 MB of memory in use. ENERGY: 7884000 615.1536 1825.5176 1846.0161 97.0786 -213664.7749 18342.7934 0.0000 0.0000 34665.9545 -156272.2612 300.1058 -190938.2157 -156180.6470 298.4827 70.5190 106.1085 561300.5996 0.0543 0.0333 LDB: ============= START OF LOAD BALANCING ============== 20741.5 LDB: ============== END OF LOAD BALANCING =============== 20741.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20741.5 LDB: ============= START OF LOAD BALANCING ============== 20741.7 LDB: Largest compute 5798 load 0.026319 is 21.9% of average load 0.120365 LDB: Average compute 0.001356 is 1.1% of average load 0.120365 LDB: TIME 20741.7 LOAD: AVG 0.120365 MAX 0.171041 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 20741.7 LOAD: AVG 0.120365 MAX 0.171041 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 20741.7 LOAD: AVG 0.120365 MAX 0.171041 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20741.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20741.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7885000 WRITING COORDINATES TO RESTART FILE AT STEP 7885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7885000 -175.946 -129.604 -6.13279 -129.605 -98.6771 111.375 -6.13277 111.374 -207.517 GPRESSURE: 7885000 -121.001 -238.734 -64.4846 -68.6852 -71.9636 54.2912 13.394 130.453 -183.863 PRESSAVG: 7885000 30.8444 -7.54882 14.2728 -7.54881 -6.14116 -15.0575 14.2728 -15.0575 -21.7431 GPRESSAVG: 7885000 30.9037 -7.5801 13.9417 -7.30623 -6.20615 -15.222 14.4601 -14.8088 -21.9505 TIMING: 7885000 CPU: 20740, 0.00267849/step Wall: 20740, 0.00267849/step, 1.57361 hours remaining, 212.105469 MB of memory in use. ENERGY: 7885000 654.2331 1894.5881 1833.6037 119.7407 -212760.0289 17955.6468 0.0000 0.0000 34669.7959 -155632.4207 300.1391 -190302.2166 -155536.7296 298.8046 -160.7133 -125.6091 562386.3435 0.9867 0.9157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7885000 PRESSURE: 7886000 216.199 -98.2307 -191.411 -98.2302 -47.9465 135.176 -191.412 135.176 -53.1203 GPRESSURE: 7886000 288.349 -102.72 -161.609 -139.459 -44.6954 112.449 -217.558 167.448 -23.7843 PRESSAVG: 7886000 43.1966 -14.6587 -7.57004 -14.6587 -41.5981 0.62721 -7.57005 0.627176 -0.507591 GPRESSAVG: 7886000 42.8388 -15.0363 -7.51077 -14.3725 -41.4332 0.787708 -7.14656 0.430214 -0.167675 TIMING: 7886000 CPU: 20742.6, 0.00260415/step Wall: 20742.6, 0.00260415/step, 1.52921 hours remaining, 212.105469 MB of memory in use. ENERGY: 7886000 666.7696 1899.1322 1870.3613 111.7187 -213186.9426 18401.4859 0.0000 0.0000 34582.2038 -155655.2713 299.3808 -190237.4751 -155555.1178 299.3727 38.3773 73.2897 562718.9946 0.3636 0.4126 PRESSURE: 7887000 -83.7826 170.571 178.459 170.571 -265.31 -51.8836 178.459 -51.884 141.241 GPRESSURE: 7887000 -84.8183 129.837 234.432 154.123 -242.289 -99.4311 172.115 -61.0741 228.7 PRESSAVG: 7887000 -40.7945 19.3091 -22.8606 19.3092 -2.71352 -19.152 -22.8606 -19.152 46.4453 GPRESSAVG: 7887000 -40.6374 19.5338 -23.0738 18.8575 -2.90169 -19.3041 -23.2791 -18.7361 46.3188 TIMING: 7887000 CPU: 20745.2, 0.00260487/step Wall: 20745.2, 0.00260487/step, 1.52891 hours remaining, 212.105469 MB of memory in use. ENERGY: 7887000 647.9181 1854.0123 1843.5893 113.1000 -212836.7235 18096.4440 0.0000 0.0000 34646.1508 -155635.5089 299.9344 -190281.6597 -155539.6015 299.7037 -69.2840 -32.8026 563451.2823 0.9791 0.9265 PRESSURE: 7888000 -39.1642 -20.472 -29.023 -20.4719 137.369 18.4898 -29.023 18.4903 42.1145 GPRESSURE: 7888000 21.0424 -39.0859 -7.19188 34.3318 139.995 12.3526 11.253 18.7214 78.9828 PRESSAVG: 7888000 -3.73697 7.83974 -3.5249 7.83974 -17.7914 -20.8458 -3.52491 -20.8459 24.5729 GPRESSAVG: 7888000 -3.61808 7.9145 -3.03299 8.0778 -17.7582 -20.3366 -3.24368 -21.19 24.3845 TIMING: 7888000 CPU: 20747.8, 0.00259393/step Wall: 20747.8, 0.00259393/step, 1.52177 hours remaining, 212.105469 MB of memory in use. ENERGY: 7888000 616.7319 1915.5899 1859.6935 96.6624 -212900.8818 18238.5034 0.0000 0.0000 34617.2830 -155556.4177 299.6845 -190173.7007 -155468.8495 299.6139 46.7731 80.0067 562333.8779 1.0149 1.0027 LDB: ============= START OF LOAD BALANCING ============== 20751.9 LDB: ============== END OF LOAD BALANCING =============== 20751.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20751.9 LDB: ============= START OF LOAD BALANCING ============== 20752.2 LDB: Largest compute 5798 load 0.024675 is 20.5% of average load 0.120364 LDB: Average compute 0.001362 is 1.1% of average load 0.120364 LDB: TIME 20752.2 LOAD: AVG 0.120364 MAX 0.171811 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 20752.2 LOAD: AVG 0.120364 MAX 0.171811 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 20752.2 LOAD: AVG 0.120364 MAX 0.171811 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: ============== END OF LOAD BALANCING =============== 20752.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20752.2 PRESSURE: 7889000 -82.3885 -142.715 -49.209 -142.715 -201.997 30.5888 -49.2093 30.5882 -45.0864 GPRESSURE: 7889000 -69.9364 -95.708 -9.12685 -121.545 -147.16 26.8319 -119.407 -14.959 -3.13592 PRESSAVG: 7889000 -7.64322 -21.9498 -14.1505 -21.9498 0.202162 1.99335 -14.1505 1.99339 14.8127 GPRESSAVG: 7889000 -7.7031 -21.5067 -14.4612 -22.3847 0.19136 1.81591 -14.1646 2.22159 15.0794 TIMING: 7889000 CPU: 20750.4, 0.00260738/step Wall: 20750.4, 0.00260738/step, 1.52894 hours remaining, 211.968750 MB of memory in use. ENERGY: 7889000 598.5571 1893.7553 1834.5922 104.6797 -212508.6759 17958.3814 0.0000 0.0000 34726.9252 -155391.7850 300.6337 -190118.7103 -155303.1875 300.1810 -109.8240 -73.4109 563308.0396 2.4572 2.5225 PRESSURE: 7890000 -27.186 -0.1421 -20.7241 -0.141587 184.793 91.3003 -20.7235 91.3002 110.98 GPRESSURE: 7890000 53.0159 10.7536 5.63842 -15.1093 157.477 67.865 -27.9971 64.2889 153.34 PRESSAVG: 7890000 -17.0417 -11.6357 -20.1226 -11.6357 22.589 2.0894 -20.1226 2.08943 -13.2711 GPRESSAVG: 7890000 -17.3076 -11.6042 -20.0747 -11.6192 22.6661 1.91955 -19.8641 2.27594 -13.427 TIMING: 7890000 CPU: 20753, 0.00260001/step Wall: 20753, 0.00260001/step, 1.5239 hours remaining, 212.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7890000 632.3899 1866.6500 1833.6538 98.8271 -212809.4786 18343.2639 0.0000 0.0000 34520.2351 -155514.4588 298.8443 -190034.6940 -155416.1567 299.7927 89.5292 121.2777 561781.8142 -2.5746 -2.6895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7890000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7890000 WRITING COORDINATES TO RESTART FILE AT STEP 7890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7891000 -156.636 -35.5044 -18.9602 -35.5047 -211.254 168.875 -18.96 168.875 -35.9838 GPRESSURE: 7891000 -99.263 41.6686 -49.1897 -3.0456 -180.506 199.428 6.24339 93.3962 -39.1565 PRESSAVG: 7891000 -40.2534 7.54864 1.35375 7.54865 15.4229 29.1641 1.35375 29.1641 25.7217 GPRESSAVG: 7891000 -40.3811 7.47449 2.08476 7.53832 15.4486 29.2539 0.667548 28.8456 25.5987 TIMING: 7891000 CPU: 20755.7, 0.00265304/step Wall: 20755.7, 0.00265304/step, 1.55424 hours remaining, 212.292969 MB of memory in use. ENERGY: 7891000 661.8005 1897.7749 1845.5109 100.9914 -212446.4433 17938.9538 0.0000 0.0000 34503.0553 -155498.3565 298.6956 -190001.4119 -155410.1882 299.0240 -134.6244 -106.3087 563111.8569 0.2971 0.2221 PRESSURE: 7892000 -164.04 81.4866 -186.233 81.4872 28.9942 -58.8249 -186.233 -58.8236 80.5367 GPRESSURE: 7892000 -125.419 -19.9526 -141.261 194.326 94.5008 -120.913 -207.889 31.0673 68.915 PRESSAVG: 7892000 -2.81625 20.7804 26.489 20.7804 30.0882 4.7291 26.489 4.72915 -26.9903 GPRESSAVG: 7892000 -2.83973 20.6915 26.5347 21.3205 29.4667 4.69204 26.7109 4.59144 -26.7469 TIMING: 7892000 CPU: 20758.3, 0.00260289/step Wall: 20758.3, 0.00260289/step, 1.52414 hours remaining, 212.292969 MB of memory in use. ENERGY: 7892000 630.3971 1918.0587 1861.7414 107.7574 -213265.7645 18090.6903 0.0000 0.0000 35015.4957 -155641.6238 303.1318 -190657.1195 -155547.2445 299.5124 -18.1697 12.6657 560425.6721 0.0939 -0.0400 LDB: ============= START OF LOAD BALANCING ============== 20762.4 LDB: ============== END OF LOAD BALANCING =============== 20762.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20762.4 LDB: ============= START OF LOAD BALANCING ============== 20762.7 LDB: Largest compute 5798 load 0.024667 is 20.5% of average load 0.120420 LDB: Average compute 0.001351 is 1.1% of average load 0.120420 LDB: TIME 20762.7 LOAD: AVG 0.12042 MAX 0.171353 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 20762.7 LOAD: AVG 0.12042 MAX 0.171353 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 20762.7 LOAD: AVG 0.12042 MAX 0.171353 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20762.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20762.7 PRESSURE: 7893000 -29.8555 29.7971 215.34 29.7964 -65.94 -18.2745 215.34 -18.2745 -20.2798 GPRESSURE: 7893000 9.18018 -40.2497 234.851 47.8754 -73.9613 -10.7677 208.375 -55.3761 55.2161 PRESSAVG: 7893000 35.8901 7.4755 26.0042 7.47546 -7.75773 10.0789 26.0043 10.0789 -36.7484 GPRESSAVG: 7893000 36.0414 7.80271 26.0228 7.06382 -7.51728 10.2413 26.0493 10.2569 -36.9366 TIMING: 7893000 CPU: 20760.9, 0.00261338/step Wall: 20760.9, 0.00261338/step, 1.52955 hours remaining, 211.527344 MB of memory in use. ENERGY: 7893000 615.5218 1891.4609 1830.6573 121.4762 -212840.4648 18203.9277 0.0000 0.0000 34424.3950 -155753.0258 298.0146 -190177.4207 -155659.2813 299.5014 -38.6918 -3.1883 562536.0534 -2.8720 -2.8041 PRESSURE: 7894000 -379.426 -67.8921 -5.83974 -67.8923 -207.235 -113.221 -5.83891 -113.222 -202.488 GPRESSURE: 7894000 -274.36 -46.2323 9.94663 -128.34 -171.332 -103.258 57.3733 -17.6315 -223.222 PRESSAVG: 7894000 -2.31916 -0.677791 2.12326 -0.677843 21.3896 -1.41307 2.12327 -1.41307 -7.67452 GPRESSAVG: 7894000 -2.28783 -0.910627 1.75026 -0.441354 21.2881 -1.70901 2.24879 -1.20027 -7.47629 TIMING: 7894000 CPU: 20763.5, 0.00261199/step Wall: 20763.5, 0.00261199/step, 1.52801 hours remaining, 211.527344 MB of memory in use. ENERGY: 7894000 575.8314 1895.8126 1848.4275 115.4684 -212402.2471 17707.7574 0.0000 0.0000 34520.6177 -155738.3322 298.8476 -190258.9498 -155631.9058 299.1465 -263.0496 -222.9712 563804.1793 3.7986 3.8413 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7895000 WRITING COORDINATES TO RESTART FILE AT STEP 7895000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7895000 -70.5659 -66.2641 -76.3516 -66.2639 -370.244 -27.3053 -76.352 -27.3053 119.86 GPRESSURE: 7895000 -79.5352 -111.216 -21.8979 -59.0452 -276.207 -18.8515 -131.903 0.540309 128.988 PRESSAVG: 7895000 -37.7058 -42.7039 -10.8361 -42.704 1.03649 6.29082 -10.8361 6.29087 36.2912 GPRESSAVG: 7895000 -37.6322 -42.8764 -10.745 -42.6591 1.29596 6.04693 -10.3988 6.02223 36.106 TIMING: 7895000 CPU: 20766.1, 0.00261862/step Wall: 20766.1, 0.00261862/step, 1.53116 hours remaining, 211.527344 MB of memory in use. ENERGY: 7895000 631.7170 1889.5517 1843.0549 104.6008 -212722.5648 18097.1147 0.0000 0.0000 34416.0133 -155740.5123 297.9421 -190156.5255 -155649.8015 299.4328 -106.9832 -75.5848 561648.2092 -0.1260 -0.0768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7895000 WRITING VELOCITIES TO RESTART FILE AT STEP 7895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7896000 -19.1043 103.337 29.0494 103.338 76.9495 -66.5736 29.0494 -66.5741 -247.809 GPRESSURE: 7896000 9.81902 40.5925 7.19911 122.054 106.888 -84.4048 72.6867 -74.5274 -203.841 PRESSAVG: 7896000 -4.92385 -6.31058 6.41878 -6.31056 -0.571715 11.0699 6.41879 11.0699 -2.14484 GPRESSAVG: 7896000 -4.9901 -6.5596 6.62877 -6.45178 -0.679109 11.4815 6.00702 10.6985 -2.23295 TIMING: 7896000 CPU: 20768.7, 0.00261772/step Wall: 20768.7, 0.00261772/step, 1.52991 hours remaining, 211.527344 MB of memory in use. ENERGY: 7896000 606.7374 1827.4111 1828.1870 83.9289 -212572.4465 18005.1011 0.0000 0.0000 34389.0646 -155832.0164 297.7088 -190221.0811 -155732.5678 299.3595 -63.3214 -29.0446 561443.8462 -2.5468 -2.6341 LDB: ============= START OF LOAD BALANCING ============== 20772.9 LDB: ============== END OF LOAD BALANCING =============== 20772.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20772.9 LDB: ============= START OF LOAD BALANCING ============== 20773.1 LDB: Largest compute 5798 load 0.024116 is 20.0% of average load 0.120434 LDB: Average compute 0.001354 is 1.1% of average load 0.120434 LDB: TIME 20773.1 LOAD: AVG 0.120434 MAX 0.171348 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.605 MB LDB: TIME 20773.1 LOAD: AVG 0.120434 MAX 0.171348 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.805 MB LDB: TIME 20773.1 LOAD: AVG 0.120434 MAX 0.171348 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.805 MB LDB: ============== END OF LOAD BALANCING =============== 20773.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20773.1 PRESSURE: 7897000 -344.658 129.326 -170.999 129.327 -225.869 15.7954 -171 15.7956 -131.989 GPRESSURE: 7897000 -303.062 113.544 -185.753 123.789 -223.654 -14.9114 -184.298 35.0955 -72.4657 PRESSAVG: 7897000 0.587075 23.9697 10.7576 23.9697 7.94241 -17.3384 10.7577 -17.3383 -11.4217 GPRESSAVG: 7897000 0.477779 23.852 10.4233 24.1002 7.68665 -17.678 10.9927 -17.0448 -11.097 TIMING: 7897000 CPU: 20771.3, 0.0026206/step Wall: 20771.3, 0.0026206/step, 1.53086 hours remaining, 210.097656 MB of memory in use. ENERGY: 7897000 691.7351 1904.9299 1851.8497 105.5365 -212935.4328 18026.4517 0.0000 0.0000 34273.0544 -156081.8755 296.7045 -190354.9299 -155995.6931 298.1818 -234.1717 -199.7273 562427.6288 -0.9641 -0.9775 PRESSURE: 7898000 -214.162 -243.353 -25.4556 -243.353 -67.0992 -137.053 -25.4559 -137.054 -40.8092 GPRESSURE: 7898000 -154.012 -157.794 -122.542 -334.572 -83.9837 -111.054 40.7197 -91.7573 2.79597 PRESSAVG: 7898000 -9.99648 -10.5264 -2.47111 -10.5264 -10.9434 -28.3746 -2.47106 -28.3746 21.5533 GPRESSAVG: 7898000 -10.0785 -10.6833 -2.21089 -10.6586 -10.8063 -28.2974 -2.60859 -28.1609 21.4211 TIMING: 7898000 CPU: 20774, 0.00261565/step Wall: 20774, 0.00261565/step, 1.52725 hours remaining, 210.097656 MB of memory in use. ENERGY: 7898000 654.6772 1847.3543 1847.0302 108.0074 -212600.0754 17980.4800 0.0000 0.0000 34609.9890 -155552.5374 299.6213 -190162.5264 -155456.2484 298.5639 -107.3569 -78.3999 563622.7959 0.2045 0.1788 PRESSURE: 7899000 66.3387 -134.522 44.8641 -134.521 362.369 39.5747 44.8638 39.5745 -109.373 GPRESSURE: 7899000 112.93 -218.697 12.1106 -117.934 429.974 27.504 54.0628 18.5708 -125.061 PRESSAVG: 7899000 5.34644 1.21922 17.9222 1.21922 -23.8331 8.13215 17.9222 8.13216 15.3229 GPRESSAVG: 7899000 5.44217 1.59809 17.976 1.11038 -23.551 8.29725 18.1487 8.11505 15.1124 TIMING: 7899000 CPU: 20776.6, 0.0026097/step Wall: 20776.6, 0.0026097/step, 1.52305 hours remaining, 210.097656 MB of memory in use. ENERGY: 7899000 624.2892 1944.7868 1840.0972 103.7590 -212950.9227 18296.5745 0.0000 0.0000 34656.0463 -155485.3697 300.0201 -190141.4160 -155390.8019 300.0712 106.4450 139.2811 561595.3404 -1.0546 -0.9988 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7900000 WRITING COORDINATES TO RESTART FILE AT STEP 7900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7900000 362.585 63.6758 -127.286 63.6758 -96.0225 21.9179 -127.286 21.9174 -179.063 GPRESSURE: 7900000 384.517 39.9632 -116.602 36.8499 -67.8859 8.37208 -63.7812 19.8271 -137.386 PRESSAVG: 7900000 26.5748 2.12109 -3.50401 2.12111 -9.80078 26.0994 -3.50401 26.0994 0.223158 GPRESSAVG: 7900000 26.3448 1.75945 -3.57693 2.11852 -9.83854 25.9958 -3.54387 26.0524 0.348766 TIMING: 7900000 CPU: 20779.2, 0.00264868/step Wall: 20779.2, 0.00264868/step, 1.54506 hours remaining, 210.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7900000 609.7001 1932.2664 1863.3962 111.8250 -212672.6301 18173.8164 0.0000 0.0000 34417.6696 -155563.9565 297.9564 -189981.6261 -155471.8554 300.4736 29.1665 59.7484 563926.1878 5.6657 5.6183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900000 WRITING VELOCITIES TO RESTART FILE AT STEP 7900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20783.4 LDB: ============== END OF LOAD BALANCING =============== 20783.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20783.4 LDB: ============= START OF LOAD BALANCING ============== 20783.6 LDB: Largest compute 5798 load 0.025299 is 21.0% of average load 0.120381 LDB: Average compute 0.001356 is 1.1% of average load 0.120381 LDB: TIME 20783.6 LOAD: AVG 0.120381 MAX 0.175046 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 20783.6 LOAD: AVG 0.120381 MAX 0.175046 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: TIME 20783.6 LOAD: AVG 0.120381 MAX 0.175046 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20783.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20783.6 PRESSURE: 7901000 -14.1217 -15.2978 37.5535 -15.2979 -164.955 94.5657 37.5533 94.5659 -38.7128 GPRESSURE: 7901000 28.7303 -87.8279 55.3665 -37.8308 -111.577 153.722 -5.55159 121.961 -40.8282 PRESSAVG: 7901000 -2.9097 11.0851 17.4633 11.0851 8.80901 -6.39462 17.4633 -6.39461 -12.9202 GPRESSAVG: 7901000 -2.69499 11.2721 17.5451 10.7953 8.61952 -6.54677 17.2123 -5.97076 -13.1248 TIMING: 7901000 CPU: 20781.9, 0.00263574/step Wall: 20781.9, 0.00263574/step, 1.53678 hours remaining, 211.312500 MB of memory in use. ENERGY: 7901000 644.3240 1874.5960 1862.3214 115.6140 -212943.3946 17969.8728 0.0000 0.0000 34740.7211 -155735.9453 300.7531 -190476.6664 -155638.2911 299.5737 -72.5964 -41.2249 561722.8153 -2.3403 -2.4001 PRESSURE: 7902000 -146.047 182.835 -31.6027 182.836 -6.24638 45.3433 -31.602 45.3418 -16.8781 GPRESSURE: 7902000 -112.214 181.816 -20.3591 180.356 13.853 99.4419 -29.1232 10.0501 22.6943 PRESSAVG: 7902000 -4.26549 14.6803 -4.94196 14.6803 25.2395 22.7091 -4.94197 22.7091 5.20218 GPRESSAVG: 7902000 -4.45968 14.5693 -4.3984 15.0758 25.1621 23.067 -5.11465 22.4854 5.40092 TIMING: 7902000 CPU: 20784.4, 0.00259656/step Wall: 20784.4, 0.00259656/step, 1.51322 hours remaining, 211.511719 MB of memory in use. ENERGY: 7902000 644.6071 1882.4587 1819.5071 102.2318 -213030.4814 18213.8863 0.0000 0.0000 34734.2433 -155633.5472 300.6970 -190367.7905 -155532.7835 299.5006 -56.3904 -25.2223 561474.7919 8.7254 8.7011 PRESSURE: 7903000 60.837 77.1719 -28.0359 77.1707 -38.0993 -118.936 -28.0358 -118.936 -76.6557 GPRESSURE: 7903000 85.42 -6.84632 -6.37144 83.0845 1.27599 -72.0649 -74.6044 -67.4551 -44.2105 PRESSAVG: 7903000 37.3521 11.9034 -3.58708 11.9033 -4.67151 12.2709 -3.58709 12.2709 -25.6707 GPRESSAVG: 7903000 37.3408 12.0574 -3.89909 11.795 -4.77014 12.3796 -3.60452 12.1026 -25.596 TIMING: 7903000 CPU: 20787.1, 0.00260175/step Wall: 20787.1, 0.00260175/step, 1.51552 hours remaining, 211.511719 MB of memory in use. ENERGY: 7903000 633.5872 1939.4427 1842.9099 105.4279 -213260.8036 18367.5121 0.0000 0.0000 34593.6051 -155778.3188 299.4795 -190371.9240 -155682.1858 299.3118 -17.9726 14.1618 562210.9177 2.3366 2.3249 PRESSURE: 7904000 -43.3696 -99.3078 -128.123 -99.308 -95.1974 199.039 -128.123 199.039 -154.208 GPRESSURE: 7904000 -59.538 -30.9481 -67.7761 -104.433 -52.9684 126.951 -136.169 188.077 -79.4884 PRESSAVG: 7904000 -23.0811 8.37065 -33.3123 8.37061 20.6354 1.4119 -33.3123 1.41193 -1.82869 GPRESSAVG: 7904000 -23.1739 8.19991 -33.1624 8.17963 21.1025 1.12817 -33.1193 0.938846 -1.90556 TIMING: 7904000 CPU: 20789.7, 0.00261254/step Wall: 20789.7, 0.00261254/step, 1.52108 hours remaining, 211.511719 MB of memory in use. ENERGY: 7904000 643.6585 1871.7045 1836.8731 119.0583 -212992.3134 18171.2954 0.0000 0.0000 34666.1119 -155683.6117 300.1072 -190349.7236 -155584.9990 299.2034 -97.5917 -63.9983 562875.6021 -1.4248 -1.3257 LDB: ============= START OF LOAD BALANCING ============== 20793.8 LDB: ============== END OF LOAD BALANCING =============== 20793.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20793.8 LDB: ============= START OF LOAD BALANCING ============== 20794.1 LDB: Largest compute 5798 load 0.024822 is 20.6% of average load 0.120446 LDB: Average compute 0.001357 is 1.1% of average load 0.120446 LDB: TIME 20794.1 LOAD: AVG 0.120446 MAX 0.173825 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 20794.1 LOAD: AVG 0.120446 MAX 0.173825 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 20794.1 LOAD: AVG 0.120446 MAX 0.173825 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20794.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20794.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7905000 WRITING COORDINATES TO RESTART FILE AT STEP 7905000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7905000 -101.515 -77.3244 28.2851 -77.3248 -133.834 288.708 28.2854 288.708 11.3484 GPRESSURE: 7905000 -76.1648 -54.8586 65.4083 -86.9556 -97.0466 235.225 62.7602 285.361 38.5494 PRESSAVG: 7905000 8.04969 15.7186 -10.323 15.7185 0.020811 13.6366 -10.3229 13.6366 -10.8093 GPRESSAVG: 7905000 8.5006 15.9243 -10.4573 15.7389 -0.482831 13.7961 -10.375 14.1162 -10.872 TIMING: 7905000 CPU: 20792.6, 0.00293508/step Wall: 20792.6, 0.00293508/step, 1.70805 hours remaining, 210.984375 MB of memory in use. ENERGY: 7905000 651.3125 1922.6753 1869.8129 111.4907 -212949.1137 18196.1228 0.0000 0.0000 34567.0240 -155630.6755 299.2494 -190197.6995 -155534.5019 298.8495 -74.6670 -44.8873 562040.3278 -0.9129 -0.9514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7905000 WRITING VELOCITIES TO RESTART FILE AT STEP 7905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7906000 45.0369 -48.8703 69.8577 -48.8706 -132.462 -109.702 69.8585 -109.7 -137.62 GPRESSURE: 7906000 29.9957 -58.4755 166.032 -18.3026 -39.9085 -82.0576 -0.191671 -67.6279 -120.132 PRESSAVG: 7906000 6.8468 -9.87449 -5.79412 -9.87449 -12.9726 -18.4853 -5.79409 -18.4853 14.5053 GPRESSAVG: 7906000 6.47792 -9.48524 -5.97017 -10.0333 -12.579 -18.2053 -5.37642 -18.838 14.6776 TIMING: 7906000 CPU: 20795.2, 0.00261235/step Wall: 20795.2, 0.00261235/step, 1.51952 hours remaining, 210.984375 MB of memory in use. ENERGY: 7906000 619.1020 1911.3807 1838.4406 102.4315 -212927.8483 18185.5016 0.0000 0.0000 34354.3733 -155916.6186 297.4084 -190270.9919 -155821.2387 299.2385 -75.0149 -43.3484 563056.0335 2.7932 2.8589 PRESSURE: 7907000 -233.732 183.01 -157.716 183.009 384.084 -42.7228 -157.716 -42.7243 11.615 GPRESSURE: 7907000 -131.67 75.4007 -92.5588 203.169 329.022 34.7141 -166.467 -21.1996 61.9741 PRESSAVG: 7907000 1.0766 -6.25369 -42.5424 -6.25363 8.1802 4.57493 -42.5424 4.57498 10.5644 GPRESSAVG: 7907000 1.21745 -6.39932 -42.4093 -6.18044 7.86383 4.21988 -43.0125 5.2599 10.6966 TIMING: 7907000 CPU: 20797.8, 0.00260585/step Wall: 20797.8, 0.00260585/step, 1.51501 hours remaining, 210.984375 MB of memory in use. ENERGY: 7907000 618.0347 1896.2698 1857.6928 119.5279 -212507.3132 18092.6852 0.0000 0.0000 34393.4088 -155529.6940 297.7464 -189923.1029 -155435.8265 299.4111 53.9890 86.4420 561784.1766 6.6071 6.5926 PRESSURE: 7908000 215.175 -89.0763 -38.7187 -89.0752 24.2623 83.6912 -38.7188 83.6907 398.335 GPRESSURE: 7908000 268.576 -89.1664 -116.138 -79.0558 82.0585 156.239 75.6237 141.84 395.05 PRESSAVG: 7908000 -4.34351 -4.56369 -22.4436 -4.56368 -9.55882 -2.61392 -22.4436 -2.61398 22.414 GPRESSAVG: 7908000 -4.29455 -4.41977 -22.4938 -4.61366 -9.10186 -2.5463 -21.9811 -2.90202 22.0838 TIMING: 7908000 CPU: 20800.4, 0.00260217/step Wall: 20800.4, 0.00260217/step, 1.51215 hours remaining, 210.984375 MB of memory in use. ENERGY: 7908000 660.1353 1838.1471 1843.0825 106.9660 -213294.2837 18541.2496 0.0000 0.0000 34680.9723 -155623.7309 300.2358 -190304.7032 -155538.0570 299.4743 212.5909 248.5613 560068.5238 2.8372 2.8958 LDB: ============= START OF LOAD BALANCING ============== 20804.6 LDB: ============== END OF LOAD BALANCING =============== 20804.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20804.6 LDB: ============= START OF LOAD BALANCING ============== 20804.8 LDB: Largest compute 5798 load 0.025904 is 21.5% of average load 0.120349 LDB: Average compute 0.001358 is 1.1% of average load 0.120349 LDB: TIME 20804.8 LOAD: AVG 0.120349 MAX 0.172149 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.016 MB LDB: TIME 20804.8 LOAD: AVG 0.120349 MAX 0.172149 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.016 MB LDB: TIME 20804.8 LOAD: AVG 0.120349 MAX 0.172149 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20804.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20804.8 PRESSURE: 7909000 -57.2274 -101.881 103.366 -101.88 -5.44854 236.763 103.366 236.762 -158.322 GPRESSURE: 7909000 -15.1623 -49.3855 86.6836 -130.783 45.5278 268.924 88.9811 226.121 -171.657 PRESSAVG: 7909000 -0.484505 19.7672 -1.04668 19.7672 -8.73127 42.8953 -1.04666 42.8953 24.274 GPRESSAVG: 7909000 -0.352775 19.8725 -1.25291 19.6572 -8.80805 42.7928 -1.3914 43.1902 24.1654 TIMING: 7909000 CPU: 20803, 0.00261802/step Wall: 20803, 0.00261802/step, 1.52063 hours remaining, 212.347656 MB of memory in use. ENERGY: 7909000 622.5859 1897.2942 1827.3409 99.9154 -212891.9548 18099.2296 0.0000 0.0000 34382.5374 -155963.0514 297.6523 -190345.5888 -155877.9276 299.3441 -73.6659 -47.0973 562101.5187 5.0194 5.0015 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7910000 WRITING COORDINATES TO RESTART FILE AT STEP 7910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7910000 85.6836 -134.944 10.4281 -134.945 -125.056 62.7884 10.4281 62.7882 -79.3964 GPRESSURE: 7910000 85.3307 -145.329 89.4532 -64.5909 -65.5255 42.244 -36.9484 35.4868 -17.449 PRESSAVG: 7910000 35.2231 -14.2884 -12.5264 -14.2884 -16.0956 38.6117 -12.5264 38.6117 -11.4393 GPRESSAVG: 7910000 35.5039 -14.9183 -12.1418 -13.7496 -16.3025 38.752 -12.4481 38.1928 -11.2853 TIMING: 7910000 CPU: 20805.7, 0.00263175/step Wall: 20805.7, 0.00263175/step, 1.52788 hours remaining, 212.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7910000 613.0379 1891.8655 1841.4396 100.3636 -213078.3842 18320.9148 0.0000 0.0000 34310.1930 -156000.5699 297.0260 -190310.7629 -155908.8291 298.4114 -39.5897 0.7854 563741.2601 2.5627 2.6387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7910000 PRESSURE: 7911000 41.4807 -72.6615 -142.039 -72.6607 45.4637 -64.9619 -142.039 -64.9598 175.664 GPRESSURE: 7911000 125.03 -82.994 -170.582 -48.0172 72.22 -124.285 -115.394 -80.9449 151.651 PRESSAVG: 7911000 32.1735 -20.0649 11.3164 -20.0649 -29.0708 27.8895 11.3164 27.8894 0.82078 GPRESSAVG: 7911000 32.1224 -19.2757 11.1418 -20.5241 -29.1152 28.3308 11.3108 27.5179 0.91819 TIMING: 7911000 CPU: 20808.3, 0.00260893/step Wall: 20808.3, 0.00260893/step, 1.5139 hours remaining, 212.472656 MB of memory in use. ENERGY: 7911000 648.5048 1901.5060 1848.5365 116.9007 -213701.0625 18558.1476 0.0000 0.0000 34474.2539 -156153.2131 298.4463 -190627.4670 -156054.7117 298.3561 87.5362 116.3002 560838.8380 1.3078 1.3085 PRESSURE: 7912000 -298.492 -9.80832 -106.786 -9.80814 -361.165 112.084 -106.786 112.085 98.9107 GPRESSURE: 7912000 -287.714 34.4643 -139.784 -107.767 -318.258 69.9021 -136.263 150.935 136.25 PRESSAVG: 7912000 -2.35114 -16.5583 -24.491 -16.5583 14.8787 -11.4088 -24.491 -11.4088 0.928193 GPRESSAVG: 7912000 -2.23446 -16.4606 -24.7223 -16.6156 15.078 -12.0291 -24.7174 -11.3867 0.792163 TIMING: 7912000 CPU: 20810.9, 0.0026123/step Wall: 20810.9, 0.0026123/step, 1.51514 hours remaining, 212.472656 MB of memory in use. ENERGY: 7912000 639.0220 1877.2639 1846.9649 119.2311 -212770.6367 17952.3715 0.0000 0.0000 34465.0844 -155870.6989 298.3669 -190335.7833 -155777.4826 298.6659 -186.9153 -156.5739 564523.0474 4.4853 4.5452 LDB: ============= START OF LOAD BALANCING ============== 20815 LDB: ============== END OF LOAD BALANCING =============== 20815 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20815 LDB: ============= START OF LOAD BALANCING ============== 20815.3 LDB: Largest compute 5798 load 0.023885 is 19.9% of average load 0.120283 LDB: Average compute 0.001360 is 1.1% of average load 0.120283 LDB: TIME 20815.3 LOAD: AVG 0.120283 MAX 0.171113 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 20815.3 LOAD: AVG 0.120283 MAX 0.171113 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 20815.3 LOAD: AVG 0.120283 MAX 0.171113 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20815.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20815.3 PRESSURE: 7913000 -176.118 -30.1927 -23.2888 -30.1924 -348.236 -123.353 -23.2892 -123.353 -130.554 GPRESSURE: 7913000 -158.968 11.1731 -46.6717 -48.6824 -325.825 -79.6432 -57.0424 -74.2637 -68.4199 PRESSAVG: 7913000 -71.6531 -15.4313 10.1731 -15.4313 38.9241 38.8564 10.1731 38.8564 25.1355 GPRESSAVG: 7913000 -71.8229 -15.4689 10.4887 -15.5711 38.9451 39.1462 9.89377 38.9282 25.5471 TIMING: 7913000 CPU: 20813.5, 0.00262278/step Wall: 20813.5, 0.00262278/step, 1.52049 hours remaining, 211.699219 MB of memory in use. ENERGY: 7913000 672.1399 1845.9164 1817.2766 103.3951 -212683.5404 17971.7452 0.0000 0.0000 34422.2232 -155850.8440 297.9958 -190273.0672 -155756.4956 298.7268 -218.3029 -184.4043 562570.2461 -2.5312 -2.4436 PRESSURE: 7914000 -111.055 162.215 64.0179 162.214 -122.909 79.226 64.0189 79.2263 -129.892 GPRESSURE: 7914000 -70.302 40.4976 112.935 180.889 -71.9365 52.3178 -8.13266 72.5499 -125.914 PRESSAVG: 7914000 -15.9553 -33.8592 -25.1175 -33.8592 -9.15818 -31.8771 -25.1175 -31.8771 34.9109 GPRESSAVG: 7914000 -15.8309 -34.1254 -25.2546 -33.6827 -9.35388 -32.1134 -25.0137 -31.8079 34.7453 TIMING: 7914000 CPU: 20816.1, 0.00260462/step Wall: 20816.1, 0.00260462/step, 1.50923 hours remaining, 211.710938 MB of memory in use. ENERGY: 7914000 614.5113 1930.1631 1846.1178 104.9170 -212503.8855 17887.1833 0.0000 0.0000 34776.8713 -155344.1217 301.0660 -190120.9930 -155251.6534 299.7960 -121.2852 -89.3842 563255.8730 3.2658 3.1868 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7915000 WRITING COORDINATES TO RESTART FILE AT STEP 7915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7915000 -215.978 -21.9447 16.3313 -21.9439 229.858 -39.0523 16.3317 -39.0536 174.741 GPRESSURE: 7915000 -175.712 19.1376 -45.8614 1.42494 261.33 -101.541 47.4532 -23.7381 190.391 PRESSAVG: 7915000 32.5024 9.18216 -14.4765 9.18218 3.0028 11.4214 -14.4766 11.4214 -21.3243 GPRESSAVG: 7915000 32.2936 9.07019 -14.4353 9.2373 2.72028 11.7704 -14.45 11.6707 -21.021 TIMING: 7915000 CPU: 20818.8, 0.00268541/step Wall: 20818.8, 0.00268541/step, 1.5553 hours remaining, 211.710938 MB of memory in use. ENERGY: 7915000 630.1481 1911.3597 1857.6641 107.3659 -212948.2114 18293.6984 0.0000 0.0000 34678.6837 -155469.2916 300.2160 -190147.9752 -155375.8661 300.3006 62.8737 92.0031 561344.1351 4.7270 4.6643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7915000 PRESSURE: 7916000 83.4272 -129.641 15.85 -129.64 -100.418 -167.031 15.848 -167.031 -339.949 GPRESSURE: 7916000 155.86 -90.8483 101.371 -71.7991 -71.0839 -72.394 -28.8739 -253.342 -361.611 PRESSAVG: 7916000 -18.1772 -0.327876 -18.3125 -0.327899 9.36929 -8.94919 -18.3125 -8.9492 -2.96977 GPRESSAVG: 7916000 -18.4586 -0.210531 -18.4121 -0.215091 9.77718 -8.9261 -18.0757 -8.89844 -3.21409 TIMING: 7916000 CPU: 20821.4, 0.00259946/step Wall: 20821.4, 0.00259946/step, 1.5048 hours remaining, 211.710938 MB of memory in use. ENERGY: 7916000 626.1689 1905.5833 1845.5589 110.5297 -213189.2118 18077.3154 0.0000 0.0000 34709.6779 -155914.3778 300.4843 -190624.0557 -155817.3924 299.5652 -118.9799 -92.2783 562470.2738 -3.9259 -3.9652 LDB: ============= START OF LOAD BALANCING ============== 20825.5 LDB: ============== END OF LOAD BALANCING =============== 20825.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20825.5 LDB: ============= START OF LOAD BALANCING ============== 20825.8 LDB: Largest compute 5797 load 0.024633 is 20.5% of average load 0.120356 LDB: Average compute 0.001353 is 1.1% of average load 0.120356 LDB: TIME 20825.8 LOAD: AVG 0.120356 MAX 0.171711 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 20825.8 LOAD: AVG 0.120356 MAX 0.171711 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: TIME 20825.8 LOAD: AVG 0.120356 MAX 0.171711 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: ============== END OF LOAD BALANCING =============== 20825.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20825.8 PRESSURE: 7917000 -37.0191 -94.2501 -130.761 -94.2496 -73.5383 164.025 -130.762 164.024 -203.498 GPRESSURE: 7917000 -51.5201 -60.2165 -158.867 -165.185 -23.5352 165.65 -90.9854 179.433 -137.674 PRESSAVG: 7917000 1.10879 -21.6557 -11.1288 -21.6557 -19.2791 20.0848 -11.1288 20.0848 9.14567 GPRESSAVG: 7917000 1.37368 -21.6729 -11.1281 -21.8 -19.2877 19.9195 -10.9731 20.2862 9.13694 TIMING: 7917000 CPU: 20824, 0.00261223/step Wall: 20824, 0.00261223/step, 1.51146 hours remaining, 210.679688 MB of memory in use. ENERGY: 7917000 636.3084 1892.2140 1854.9778 135.3336 -212878.6865 18012.9720 0.0000 0.0000 34503.9867 -155842.8941 298.7037 -190346.8807 -155750.7678 298.3608 -104.6853 -70.9098 560958.3865 -3.0082 -2.9257 PRESSURE: 7918000 65.512 -40.8256 -42.6089 -40.8263 217.992 -103.162 -42.6097 -103.161 114.194 GPRESSURE: 7918000 77.0319 42.4514 -57.1709 -78.6839 237.409 -39.9686 -89.4202 -91.3476 169.913 PRESSAVG: 7918000 22.3372 3.65546 -20.9302 3.65544 -15.4138 -20.921 -20.9303 -20.921 -6.28773 GPRESSAVG: 7918000 22.48 3.96622 -21.2017 3.82715 -15.5156 -21.0949 -20.8151 -20.8576 -6.37749 TIMING: 7918000 CPU: 20826.6, 0.00259694/step Wall: 20826.6, 0.00259694/step, 1.5019 hours remaining, 210.679688 MB of memory in use. ENERGY: 7918000 644.1750 1901.9182 1892.0733 114.4974 -213291.1174 18380.2630 0.0000 0.0000 34533.2877 -155824.9029 298.9573 -190358.1906 -155730.8462 298.9575 132.5658 161.4513 561696.4025 0.2119 0.1956 PRESSURE: 7919000 -78.1138 -86.6133 51.0263 -86.6136 -1.19713 59.6383 51.0274 59.6376 -161.014 GPRESSURE: 7919000 -80.2081 -113.268 71.8313 -102.334 54.7175 104.292 16.9425 28.6111 -121.83 PRESSAVG: 7919000 -29.0907 -27.5027 15.2331 -27.5027 2.22887 21.8586 15.2331 21.8586 34.1423 GPRESSAVG: 7919000 -29.0765 -27.796 15.7266 -27.2285 2.17507 21.9828 15.2208 21.7262 34.1001 TIMING: 7919000 CPU: 20829.2, 0.00260032/step Wall: 20829.2, 0.00260032/step, 1.50313 hours remaining, 210.882812 MB of memory in use. ENERGY: 7919000 618.4799 1832.6992 1861.9140 114.7265 -212577.6493 18099.2524 0.0000 0.0000 34470.4357 -155580.1417 298.4132 -190050.5774 -155481.5733 298.7395 -80.1083 -49.1069 564690.3282 2.4268 2.3996 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7920000 WRITING COORDINATES TO RESTART FILE AT STEP 7920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7920000 -247.616 -0.130153 -122.913 -0.130584 87.0409 -107.615 -122.912 -107.616 -176.051 GPRESSURE: 7920000 -165.006 79.1452 -73.4727 -54.0893 96.8718 -96.4669 -134.536 -98.6572 -174.458 PRESSAVG: 7920000 -14.7036 -11.7306 22.1466 -11.7306 -18.0646 23.7978 22.1465 23.7979 31.3046 GPRESSAVG: 7920000 -14.7469 -11.4063 21.7275 -12.3937 -17.9318 23.7492 22.7226 23.4692 31.2175 TIMING: 7920000 CPU: 20831.8, 0.0026305/step Wall: 20831.8, 0.0026305/step, 1.51984 hours remaining, 210.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7920000 635.2503 1899.9500 1857.8530 111.0852 -212483.8171 17955.8871 0.0000 0.0000 34507.2863 -155516.5052 298.7322 -190023.7915 -155419.2001 299.5107 -112.2086 -80.8639 563484.4045 -0.4879 -0.4870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7920000 LDB: ============= START OF LOAD BALANCING ============== 20836 LDB: ============== END OF LOAD BALANCING =============== 20836 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20836 LDB: ============= START OF LOAD BALANCING ============== 20836.3 LDB: Largest compute 5798 load 0.024076 is 20.0% of average load 0.120409 LDB: Average compute 0.001350 is 1.1% of average load 0.120409 LDB: TIME 20836.3 LOAD: AVG 0.120409 MAX 0.167702 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 20836.3 LOAD: AVG 0.120409 MAX 0.167702 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: TIME 20836.3 LOAD: AVG 0.120409 MAX 0.167702 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: ============== END OF LOAD BALANCING =============== 20836.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20836.3 PRESSURE: 7921000 -4.77259 222.497 -47.6246 222.496 82.6655 -58.0782 -47.6253 -58.079 -61.8422 GPRESSURE: 7921000 20.3858 209.352 -51.1153 196.016 97.1045 -7.1006 -150.781 -83.7372 -15.789 PRESSAVG: 7921000 14.0624 35.2975 10.0892 35.2975 -20.2362 29.3036 10.0892 29.3036 -7.37587 GPRESSAVG: 7921000 13.9353 35.1896 10.2754 35.945 -20.0722 29.3325 9.74732 29.6515 -7.42257 TIMING: 7921000 CPU: 20834.5, 0.00261609/step Wall: 20834.5, 0.00261609/step, 1.51079 hours remaining, 212.800781 MB of memory in use. ENERGY: 7921000 599.7892 1866.4021 1853.8745 99.0009 -212649.5146 18121.4688 0.0000 0.0000 34756.2349 -155352.7443 300.8874 -190108.9792 -155253.1059 300.1096 5.3502 33.9004 562714.9262 -4.5165 -4.5198 PRESSURE: 7922000 54.9678 160.533 -5.59802 160.533 153.486 59.4537 -5.59905 59.4544 115.29 GPRESSURE: 7922000 113.869 188.842 21.7552 172.389 191.831 54.3871 49.7388 62.9397 120.06 PRESSAVG: 7922000 -1.544 10.3462 21.5717 10.3462 26.1457 -7.13082 21.5717 -7.13084 -7.31211 GPRESSAVG: 7922000 -1.45035 9.93997 21.7948 10.1948 26.1993 -7.41919 21.4649 -6.97647 -7.30492 TIMING: 7922000 CPU: 20837.1, 0.00260443/step Wall: 20837.1, 0.00260443/step, 1.50334 hours remaining, 213.085938 MB of memory in use. ENERGY: 7922000 627.0807 1864.5779 1854.6375 100.8445 -212857.6054 18273.2315 0.0000 0.0000 34590.7299 -155546.5034 299.4546 -190137.2334 -155457.6198 299.9211 107.9148 141.9199 562866.3011 5.7632 5.8147 PRESSURE: 7923000 -278.26 -3.43753 -169.572 -3.43854 -196.515 -31.86 -169.574 -31.8595 -144.269 GPRESSURE: 7923000 -242.141 -79.3524 -71.5865 2.31924 -197.392 -29.7955 -243.25 -69.5729 -91.8666 PRESSAVG: 7923000 24.992 -16.0443 -0.306983 -16.0444 -41.5045 -15.7857 -0.306952 -15.7857 21.6599 GPRESSAVG: 7923000 25.109 -16.0159 -0.250247 -16.1135 -41.5996 -15.755 -0.491413 -16.1329 21.6904 TIMING: 7923000 CPU: 20839.7, 0.00260063/step Wall: 20839.7, 0.00260063/step, 1.50042 hours remaining, 213.085938 MB of memory in use. ENERGY: 7923000 639.6787 1909.2492 1875.8187 116.9614 -212231.0031 17714.6017 0.0000 0.0000 34732.0931 -155242.6003 300.6784 -189974.6934 -155144.7682 299.4955 -206.3477 -177.1332 562533.2479 1.7158 1.7333 PRESSURE: 7924000 102.575 114.816 -263.878 114.815 -47.8668 -93.1671 -263.877 -93.1685 -219.424 GPRESSURE: 7924000 110.152 127.401 -226.245 76.2502 -46.0738 -54.7151 -257.285 -64.2944 -128.991 PRESSAVG: 7924000 8.52423 24.8654 -21.4296 24.8654 -6.40054 -22.6642 -21.4296 -22.6642 -7.39095 GPRESSAVG: 7924000 8.61843 25.0961 -21.4149 24.8979 -6.36961 -22.6791 -21.7087 -22.7425 -7.30518 TIMING: 7924000 CPU: 20842.3, 0.00259195/step Wall: 20842.3, 0.00259195/step, 1.49469 hours remaining, 213.085938 MB of memory in use. ENERGY: 7924000 665.0997 1862.5643 1838.5925 107.6144 -212675.9186 18215.7803 0.0000 0.0000 34788.1020 -155198.1653 301.1633 -189986.2673 -155101.4472 300.8135 -54.9051 -21.6376 564476.5737 -1.7558 -1.6855 LDB: ============= START OF LOAD BALANCING ============== 20846.4 LDB: ============== END OF LOAD BALANCING =============== 20846.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20846.4 LDB: ============= START OF LOAD BALANCING ============== 20846.7 LDB: Largest compute 5798 load 0.023872 is 19.8% of average load 0.120364 LDB: Average compute 0.001353 is 1.1% of average load 0.120364 LDB: TIME 20846.7 LOAD: AVG 0.120364 MAX 0.168696 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 20846.7 LOAD: AVG 0.120364 MAX 0.168696 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: TIME 20846.7 LOAD: AVG 0.120364 MAX 0.168696 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20846.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20846.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7925000 WRITING COORDINATES TO RESTART FILE AT STEP 7925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7925000 131.65 -118.888 -233.627 -118.887 93.6232 146.071 -233.627 146.071 27.257 GPRESSURE: 7925000 150.544 -187.475 -166.007 -78.6968 142.66 135.194 -290.598 175.868 75.4754 PRESSAVG: 7925000 25.2235 -26.5033 -36.049 -26.5032 13.6196 8.88061 -36.049 8.88063 -36.2689 GPRESSAVG: 7925000 25.3749 -26.1579 -35.8808 -26.7167 13.6537 8.64454 -35.8406 9.37202 -36.5668 TIMING: 7925000 CPU: 20844.9, 0.00263245/step Wall: 20844.9, 0.00263245/step, 1.51732 hours remaining, 210.757812 MB of memory in use. ENERGY: 7925000 607.4598 1871.3916 1822.1255 93.6487 -212422.5403 18141.4328 0.0000 0.0000 34643.1395 -155243.3425 299.9083 -189886.4820 -155147.8829 300.5724 84.1768 122.8931 562443.5312 0.8581 0.8206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7925000 PRESSURE: 7926000 15.1483 44.5048 -151.666 44.5059 448.479 -14.1301 -151.665 -14.1298 203.035 GPRESSURE: 7926000 81.6584 46.7889 -49.3565 28.0002 440.18 -18.7677 -150.315 -26.3347 237.827 PRESSAVG: 7926000 7.06513 18.3866 7.43995 18.3866 -25.1757 -9.4818 7.43997 -9.48181 12.2909 GPRESSAVG: 7926000 7.01128 18.4361 7.11421 18.5623 -25.2519 -9.24037 7.57242 -9.64095 12.2826 TIMING: 7926000 CPU: 20847.5, 0.00260524/step Wall: 20847.5, 0.00260524/step, 1.50091 hours remaining, 210.757812 MB of memory in use. ENERGY: 7926000 616.9726 1898.1017 1851.2594 108.4307 -212853.7317 18495.8094 0.0000 0.0000 34735.4951 -155147.6628 300.7078 -189883.1579 -155054.1639 300.5731 222.2210 253.2219 562438.0314 -1.9399 -1.9860 PRESSURE: 7927000 90.9426 -107.456 57.1109 -107.456 10.1581 -136.345 57.111 -136.345 72.6754 GPRESSURE: 7927000 131.618 -36.1024 -4.81317 8.41981 31.9905 -144.304 26.2093 -90.0847 107.496 PRESSAVG: 7927000 -46.4409 2.47222 -51.8792 2.47225 28.6943 -16.9649 -51.8791 -16.9649 18.7182 GPRESSAVG: 7927000 -46.3341 2.51462 -51.639 2.47806 28.8886 -17.0093 -51.7295 -16.8525 18.7321 TIMING: 7927000 CPU: 20850.1, 0.00260432/step Wall: 20850.1, 0.00260432/step, 1.49965 hours remaining, 210.757812 MB of memory in use. ENERGY: 7927000 624.9008 1901.6095 1841.6341 105.5070 -213108.7241 18269.5627 0.0000 0.0000 34728.8819 -155636.6281 300.6506 -190365.5100 -155543.9346 299.4629 57.9254 90.3685 562215.8653 0.3239 0.4288 PRESSURE: 7928000 -91.8921 140.275 -19.3745 140.274 -150.238 -33.5054 -19.3746 -33.5042 34.1543 GPRESSURE: 7928000 -79.3775 138.475 6.68461 162.675 -116.659 -80.9278 -82.9209 -32.4307 85.0604 PRESSAVG: 7928000 -11.6049 37.018 13.8553 37.018 4.74281 11.049 13.8554 11.049 20.2968 GPRESSAVG: 7928000 -11.5609 36.885 13.7408 37.286 4.81312 11.0591 14.187 10.6558 20.6094 TIMING: 7928000 CPU: 20852.7, 0.00260166/step Wall: 20852.7, 0.00260166/step, 1.4974 hours remaining, 210.757812 MB of memory in use. ENERGY: 7928000 637.1683 1892.6902 1842.1200 102.1609 -212379.3671 17937.5166 0.0000 0.0000 34294.2784 -155673.4327 296.8882 -189967.7111 -155577.0540 299.2003 -69.3253 -36.9919 563067.1883 4.4782 4.6205 LDB: ============= START OF LOAD BALANCING ============== 20856.8 LDB: ============== END OF LOAD BALANCING =============== 20856.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20856.8 LDB: ============= START OF LOAD BALANCING ============== 20857.1 LDB: Largest compute 5798 load 0.024213 is 20.1% of average load 0.120386 LDB: Average compute 0.001360 is 1.1% of average load 0.120386 LDB: TIME 20857.1 LOAD: AVG 0.120386 MAX 0.169356 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.07 MB LDB: TIME 20857.1 LOAD: AVG 0.120386 MAX 0.169356 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.109 MB LDB: TIME 20857.1 LOAD: AVG 0.120386 MAX 0.169356 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20857.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20857.1 PRESSURE: 7929000 33.0308 29.8463 92.3496 29.846 -84.061 -159.257 92.352 -159.256 -94.3711 GPRESSURE: 7929000 98.0654 51.9885 207.785 -56.0869 -108.065 -211.18 10.4501 -86.0594 -25.5781 PRESSAVG: 7929000 -7.50802 9.02354 -3.76166 9.02359 -36.9653 6.48839 -3.76162 6.48838 20.9483 GPRESSAVG: 7929000 -7.42489 8.8593 -4.6337 8.78504 -36.9806 6.45027 -3.58114 6.32891 20.9585 TIMING: 7929000 CPU: 20855.3, 0.00261715/step Wall: 20855.3, 0.00261715/step, 1.50559 hours remaining, 211.023438 MB of memory in use. ENERGY: 7929000 669.1165 1807.2956 1858.8994 101.2470 -213013.7830 18130.6381 0.0000 0.0000 34377.0953 -156069.4911 297.6052 -190446.5864 -155969.0513 299.0751 -48.4671 -11.8592 562890.5661 -7.8417 -7.8156 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7930000 WRITING COORDINATES TO RESTART FILE AT STEP 7930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7930000 -172.975 82.9695 88.4587 82.97 -2.53998 -32.6677 88.4573 -32.6691 70.8164 GPRESSURE: 7930000 -157.721 48.7942 65.5349 68.5379 30.9185 -20.6533 28.2175 -53.0407 128.91 PRESSAVG: 7930000 28.3804 12.6713 10.1966 12.6713 -15.5029 4.43511 10.1966 4.43513 -33.8087 GPRESSAVG: 7930000 28.3752 12.5035 10.177 12.7741 -15.4872 4.60897 9.98516 4.49704 -33.5058 TIMING: 7930000 CPU: 20858, 0.00266141/step Wall: 20858, 0.00266141/step, 1.53031 hours remaining, 211.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7930000 625.2159 1867.1883 1832.9924 114.9746 -212815.3310 18257.4344 0.0000 0.0000 34541.2688 -155576.2564 299.0264 -190117.5253 -155481.8413 298.7728 -34.8995 0.7024 563940.0370 -6.9771 -6.8726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7930000 PRESSURE: 7931000 158.387 19.6717 93.864 19.671 66.5812 136.212 93.8648 136.212 68.8488 GPRESSURE: 7931000 168.899 99.4149 86.7917 -30.9154 159.376 153.754 61.4938 -0.621238 71.94 PRESSAVG: 7931000 -21.4839 -15.9946 8.72665 -15.9945 -1.72491 10.287 8.72668 10.287 17.6159 GPRESSAVG: 7931000 -21.7746 -16.0286 9.2791 -15.8972 -1.75745 10.3859 8.68429 10.2666 17.5904 TIMING: 7931000 CPU: 20860.6, 0.00260575/step Wall: 20860.6, 0.00260575/step, 1.49759 hours remaining, 211.148438 MB of memory in use. ENERGY: 7931000 626.6580 1904.5263 1838.8256 103.6849 -212915.8074 18187.2516 0.0000 0.0000 34661.2146 -155593.6464 300.0648 -190254.8610 -155494.8758 299.2336 97.9391 133.4049 561462.9740 -1.8643 -1.9806 PRESSURE: 7932000 78.3691 -60.3231 14.3001 -60.323 -70.5018 -8.25308 14.3006 -8.25465 90.7165 GPRESSURE: 7932000 121.338 -39.5892 -25.8586 -98.752 -40.1804 -50.3427 102.324 47.8801 120.508 PRESSAVG: 7932000 -20.0557 -3.23543 10.7262 -3.2354 -13.3474 -6.37239 10.7262 -6.37236 35.3132 GPRESSAVG: 7932000 -19.8529 -3.64043 10.626 -3.44714 -13.3451 -6.65447 10.5881 -5.97893 35.0221 TIMING: 7932000 CPU: 20863.2, 0.0026069/step Wall: 20863.2, 0.0026069/step, 1.49752 hours remaining, 211.148438 MB of memory in use. ENERGY: 7932000 625.9006 1906.7085 1880.8176 124.0513 -213076.7645 18016.6641 0.0000 0.0000 34712.4175 -155810.2049 300.5081 -190522.6224 -155714.8779 299.4922 32.8613 67.2219 560287.3408 0.6367 0.6081 LDB: ============= START OF LOAD BALANCING ============== 20867.3 LDB: ============== END OF LOAD BALANCING =============== 20867.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20867.3 LDB: ============= START OF LOAD BALANCING ============== 20867.6 LDB: Largest compute 5798 load 0.025026 is 20.8% of average load 0.120349 LDB: Average compute 0.001367 is 1.1% of average load 0.120349 LDB: TIME 20867.6 LOAD: AVG 0.120349 MAX 0.170848 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.367 MB LDB: TIME 20867.6 LOAD: AVG 0.120349 MAX 0.170848 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: TIME 20867.6 LOAD: AVG 0.120349 MAX 0.170848 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: ============== END OF LOAD BALANCING =============== 20867.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20867.6 PRESSURE: 7933000 -15.0584 -46.2598 -30.4225 -46.2603 -212.122 -31.7992 -30.4234 -31.8001 -60.6949 GPRESSURE: 7933000 53.6994 -66.4137 -3.98905 1.78849 -211.779 35.6658 -27.4198 -103.841 -42.0976 PRESSAVG: 7933000 -25.0745 -3.24856 -7.24924 -3.24856 17.451 34.8542 -7.24924 34.8542 19.8216 GPRESSAVG: 7933000 -24.8111 -3.0917 -7.05974 -3.37923 17.5075 34.6951 -7.12755 34.5652 19.6134 TIMING: 7933000 CPU: 20865.8, 0.00261641/step Wall: 20865.8, 0.00261641/step, 1.50225 hours remaining, 210.246094 MB of memory in use. ENERGY: 7933000 648.2524 1927.2975 1868.6857 113.5044 -212814.5774 18102.6995 0.0000 0.0000 34422.4317 -155731.7064 297.9976 -190154.1381 -155636.2308 299.1552 -95.9585 -66.7256 562820.0758 4.0660 4.1033 PRESSURE: 7934000 322.844 -89.8581 123.901 -89.8586 70.9153 79.3335 123.9 79.3335 218.061 GPRESSURE: 7934000 411.558 -57.9804 151.695 -61.5099 119.854 24.0755 37.5841 64.2423 180.403 PRESSAVG: 7934000 13.3832 -8.76066 0.652102 -8.7607 -24.4263 11.7139 0.652076 11.7139 2.56736 GPRESSAVG: 7934000 13.3685 -9.01395 0.643179 -8.50646 -24.5735 12.0417 0.912439 11.4963 2.68904 TIMING: 7934000 CPU: 20868.4, 0.0026073/step Wall: 20868.4, 0.0026073/step, 1.4963 hours remaining, 210.246094 MB of memory in use. ENERGY: 7934000 630.6317 1862.6319 1831.8843 100.9596 -213500.2413 18591.9491 0.0000 0.0000 34684.7829 -155797.4017 300.2688 -190482.1846 -155703.6280 298.9201 203.9400 237.2715 561528.2379 -2.8253 -2.8387 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7935000 WRITING COORDINATES TO RESTART FILE AT STEP 7935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7935000 132.605 -29.28 68.8399 -29.28 -132.868 203.283 68.8406 203.283 -50.7088 GPRESSURE: 7935000 131.334 -28.2978 41.6438 14.35 -59.5715 194.632 94.7043 219.592 -21.3182 PRESSAVG: 7935000 24.4192 33.7431 -3.66435 33.7432 -17.758 11.7429 -3.66437 11.7428 -11.3009 GPRESSAVG: 7935000 24.3367 33.9787 -4.00498 33.2753 -17.6853 11.3955 -3.18887 11.8457 -11.3159 TIMING: 7935000 CPU: 20871, 0.00263619/step Wall: 20871, 0.00263619/step, 1.51215 hours remaining, 210.246094 MB of memory in use. ENERGY: 7935000 648.8536 1802.0785 1853.1947 97.5577 -213024.4859 18148.3203 0.0000 0.0000 34483.9610 -155990.5200 298.5303 -190474.4810 -155883.9495 298.5939 -16.9905 16.8146 562925.0257 -1.5465 -1.5548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7935000 PRESSURE: 7936000 33.1938 -22.5388 115.778 -22.5373 -96.9497 68.5165 115.777 68.5168 -7.78683 GPRESSURE: 7936000 99.1809 12.5252 85.8806 -82.4786 -116.082 -26.6313 119.778 111.34 41.4745 PRESSAVG: 7936000 -12.1711 16.6884 22.389 16.6884 -15.2482 -10.4706 22.389 -10.4707 44.5964 GPRESSAVG: 7936000 -12.1601 16.3001 22.1867 16.8436 -15.2086 -10.5719 22.0796 -10.2718 44.8472 TIMING: 7936000 CPU: 20873.7, 0.00260327/step Wall: 20873.7, 0.00260327/step, 1.49254 hours remaining, 210.445312 MB of memory in use. ENERGY: 7936000 622.4820 1863.7319 1826.3784 111.2711 -213133.9980 18298.8722 0.0000 0.0000 34619.2031 -155792.0592 299.7011 -190411.2623 -155691.9686 299.0480 -23.8476 8.1911 562115.2800 5.7257 5.8262 LDB: ============= START OF LOAD BALANCING ============== 20877.8 LDB: ============== END OF LOAD BALANCING =============== 20877.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20877.8 LDB: ============= START OF LOAD BALANCING ============== 20878.1 LDB: Largest compute 5798 load 0.025076 is 20.8% of average load 0.120280 LDB: Average compute 0.001358 is 1.1% of average load 0.120280 LDB: TIME 20878.1 LOAD: AVG 0.12028 MAX 0.169703 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 20878.1 LOAD: AVG 0.12028 MAX 0.169703 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: TIME 20878.1 LOAD: AVG 0.12028 MAX 0.169703 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20878.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20878.1 PRESSURE: 7937000 25.5473 103.422 -148.886 103.421 47.8028 -124.766 -148.886 -124.766 349.671 GPRESSURE: 7937000 70.8776 62.8291 -197.961 85.9556 90.7932 -172.63 -136.089 -62.3243 344.178 PRESSAVG: 7937000 11.0957 -37.0923 -1.53393 -37.0923 -2.27278 -0.979928 -1.53394 -0.979912 16.6951 GPRESSAVG: 7937000 11.0773 -37.0023 -1.06717 -36.8992 -2.13649 -0.920927 -2.13675 -1.1301 16.7276 TIMING: 7937000 CPU: 20876.3, 0.00261364/step Wall: 20876.3, 0.00261364/step, 1.49776 hours remaining, 210.449219 MB of memory in use. ENERGY: 7937000 623.9939 1911.0041 1819.8268 105.7920 -213043.8887 18230.8129 0.0000 0.0000 34212.9807 -156139.4783 296.1844 -190352.4590 -156051.6121 299.0839 141.0069 168.6163 561145.6290 8.5060 8.5561 PRESSURE: 7938000 145.67 -104.264 257.71 -104.264 -165.583 15.1289 257.71 15.1277 -106.902 GPRESSURE: 7938000 145.589 -141.335 217.814 -54.8152 -139.6 -84.7815 174.093 57.334 -40.3001 PRESSAVG: 7938000 -13.8733 -14.7152 -0.491321 -14.7152 -25.4134 -0.364821 -0.491301 -0.364873 38.528 GPRESSAVG: 7938000 -14.0775 -14.6898 -0.559057 -14.5006 -25.5068 -0.673327 -0.341092 -0.223641 38.6534 TIMING: 7938000 CPU: 20878.9, 0.00259917/step Wall: 20878.9, 0.00259917/step, 1.48875 hours remaining, 210.449219 MB of memory in use. ENERGY: 7938000 631.4897 1889.9392 1845.1297 101.3735 -212954.7361 18135.7391 0.0000 0.0000 34443.5992 -155907.4657 298.1809 -190351.0649 -155806.8577 298.6396 -42.2716 -11.4370 563323.4925 -0.2529 -0.3103 PRESSURE: 7939000 -26.8241 49.0971 -8.70588 49.097 173.595 -42.2183 -8.70555 -42.2195 -179.367 GPRESSURE: 7939000 51.2019 60.0398 -44.2124 15.2001 187.294 20.1142 -12.4765 -85.5866 -172.65 PRESSAVG: 7939000 0.93033 -9.89154 -23.7058 -9.89156 -10.7819 8.64972 -23.7058 8.64974 14.7828 GPRESSAVG: 7939000 0.971671 -9.89946 -23.5665 -9.82829 -10.8641 8.75099 -23.52 8.53214 14.6872 TIMING: 7939000 CPU: 20881.5, 0.00260807/step Wall: 20881.5, 0.00260807/step, 1.49312 hours remaining, 210.449219 MB of memory in use. ENERGY: 7939000 673.5518 1880.5434 1840.1300 113.9560 -213355.0882 18175.3178 0.0000 0.0000 34668.7301 -156002.8591 300.1299 -190671.5892 -155914.1014 298.3387 -10.8652 21.9488 559275.3028 1.6437 1.5983 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7940000 WRITING COORDINATES TO RESTART FILE AT STEP 7940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7940000 49.6964 36.7591 70.3938 36.7585 -80.7696 56.5881 70.3921 56.5874 -42.7313 GPRESSURE: 7940000 109.058 -48.5064 26.8088 78.5487 -45.0609 140.436 140.359 -31.9746 -24.8479 PRESSAVG: 7940000 23.6623 12.8065 4.74264 12.8064 -20.2013 4.07744 4.74262 4.07741 -10.0362 GPRESSAVG: 7940000 23.6154 13.3588 4.59723 12.0532 -20.2033 4.118 4.8384 4.05145 -10.2227 TIMING: 7940000 CPU: 20884.1, 0.00262288/step Wall: 20884.1, 0.00262288/step, 1.50087 hours remaining, 210.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7940000 649.5436 1913.9407 1816.7275 100.0444 -212858.7128 18146.5137 0.0000 0.0000 34563.3787 -155668.5642 299.2178 -190231.9429 -155579.1086 299.1485 -24.6015 13.0499 561458.6156 -2.1918 -2.2702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7940000 WRITING VELOCITIES TO RESTART FILE AT STEP 7940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20888.3 LDB: ============== END OF LOAD BALANCING =============== 20888.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20888.3 LDB: ============= START OF LOAD BALANCING ============== 20888.5 LDB: Largest compute 5798 load 0.023566 is 19.6% of average load 0.120468 LDB: Average compute 0.001354 is 1.1% of average load 0.120468 LDB: TIME 20888.5 LOAD: AVG 0.120468 MAX 0.17072 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.523 MB LDB: TIME 20888.5 LOAD: AVG 0.120468 MAX 0.17072 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.594 MB LDB: TIME 20888.5 LOAD: AVG 0.120468 MAX 0.17072 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20888.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20888.5 PRESSURE: 7941000 143.442 -68.4751 26.4287 -68.4758 -215.315 -61.0246 26.4302 -61.0247 -80.2123 GPRESSURE: 7941000 213.918 -22.1183 63.6263 -101.767 -188.538 -14.7673 -42.702 -35.4173 -94.0076 PRESSAVG: 7941000 28.4823 -14.5464 4.05444 -14.5464 -42.7909 36.454 4.05445 36.454 12.9887 GPRESSAVG: 7941000 28.5482 -14.844 3.97176 -14.2305 -42.8883 36.6149 4.03733 36.2047 12.9002 TIMING: 7941000 CPU: 20886.7, 0.00263401/step Wall: 20886.7, 0.00263401/step, 1.50651 hours remaining, 210.882812 MB of memory in use. ENERGY: 7941000 638.5665 1891.3080 1823.5001 101.3349 -212878.5675 18128.1628 0.0000 0.0000 34622.6557 -155673.0395 299.7310 -190295.6952 -155580.0776 299.6195 -50.6952 -22.8760 563073.8778 -0.4400 -0.4800 PRESSURE: 7942000 185.59 45.2539 -229.742 45.2542 41.5276 31.3766 -229.742 31.3771 -145.712 GPRESSURE: 7942000 193.808 39.7966 -254.33 -12.6745 101.141 -42.1679 -154.823 1.53625 -105.261 PRESSAVG: 7942000 14.2538 13.6419 -24.6143 13.6419 -32.4397 -16.4497 -24.6143 -16.4498 8.83393 GPRESSAVG: 7942000 14.1322 13.8208 -24.5485 13.7402 -32.2061 -16.5088 -24.2983 -16.1396 8.85304 TIMING: 7942000 CPU: 20889.3, 0.00260676/step Wall: 20889.3, 0.00260676/step, 1.4902 hours remaining, 211.085938 MB of memory in use. ENERGY: 7942000 605.0059 1834.9181 1856.6672 108.3067 -212693.8643 18174.5934 0.0000 0.0000 34378.4257 -155735.9473 297.6167 -190114.3730 -155646.7637 299.1837 27.1352 63.2292 561798.1172 -3.1173 -3.0736 PRESSURE: 7943000 -159.998 -66.3609 219.739 -66.3598 11.2058 12.2265 219.739 12.2284 -53.1688 GPRESSURE: 7943000 -225.178 -29.5771 176.531 -7.2962 37.8177 10.9959 222.327 4.27929 77.69 PRESSAVG: 7943000 12.215 10.3371 1.60734 10.3371 21.7376 23.8461 1.60736 23.8461 -23.6789 GPRESSAVG: 7943000 12.1683 10.2357 1.88769 10.3619 21.4209 24.0714 1.14506 23.7143 -23.4458 TIMING: 7943000 CPU: 20891.9, 0.00260169/step Wall: 20891.9, 0.00260169/step, 1.48658 hours remaining, 211.085938 MB of memory in use. ENERGY: 7943000 627.7111 1873.0343 1863.5377 106.2517 -212525.4044 17919.3259 0.0000 0.0000 34591.5141 -155544.0296 299.4614 -190135.5436 -155445.4409 298.9679 -67.3203 -36.5569 560505.7129 3.4246 3.3811 PRESSURE: 7944000 -10.9293 7.6397 -35.5554 7.63818 -59.3097 -26.4581 -35.5549 -26.4591 -314.681 GPRESSURE: 7944000 -2.17942 23.3475 -74.2463 -69.5382 -35.7409 27.6437 -38.156 -128.204 -258.317 PRESSAVG: 7944000 -21.1737 35.6937 2.51081 35.6936 34.0397 11.4791 2.5108 11.4791 17.8446 GPRESSAVG: 7944000 -21.2188 35.3902 1.91664 35.5611 34.2589 11.3041 2.9116 11.3908 17.5968 TIMING: 7944000 CPU: 20894.5, 0.0026089/step Wall: 20894.5, 0.0026089/step, 1.48997 hours remaining, 211.085938 MB of memory in use. ENERGY: 7944000 644.5129 1834.8320 1856.6393 111.9716 -212653.8303 18020.1036 0.0000 0.0000 34768.3175 -155417.4535 300.9920 -190185.7710 -155319.5609 299.3841 -128.3067 -98.7457 564400.7583 10.2369 10.2123 LDB: ============= START OF LOAD BALANCING ============== 20898.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20898.7 LDB: =============== DONE WITH MIGRATION ================ 20898.7 LDB: ============= START OF LOAD BALANCING ============== 20899 LDB: Largest compute 5798 load 0.024181 is 20.1% of average load 0.120380 LDB: Average compute 0.001355 is 1.1% of average load 0.120380 LDB: TIME 20899 LOAD: AVG 0.12038 MAX 0.173111 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 20899 LOAD: AVG 0.12038 MAX 0.173111 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: TIME 20899 LOAD: AVG 0.12038 MAX 0.173111 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: ============== END OF LOAD BALANCING =============== 20899 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20899 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7945000 WRITING COORDINATES TO RESTART FILE AT STEP 7945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7945000 -75.0663 5.39253 96.4887 5.39101 140.718 101.535 96.4876 101.535 -33.8122 GPRESSURE: 7945000 -85.2182 -64.3988 157.686 -22.173 219.77 40.339 144.16 132.129 4.18658 PRESSAVG: 7945000 -17.7801 -1.12992 18.6982 -1.12992 2.43865 -7.70444 18.6982 -7.70441 16.1212 GPRESSAVG: 7945000 -17.712 -0.963059 19.2804 -0.962016 2.56279 -7.80053 18.7244 -8.00697 16.2006 TIMING: 7945000 CPU: 20897.7, 0.00313798/step Wall: 20897.7, 0.00313798/step, 1.79126 hours remaining, 211.269531 MB of memory in use. ENERGY: 7945000 593.9410 1893.0712 1877.7311 114.4333 -212114.3923 17787.9365 0.0000 0.0000 34735.9325 -155111.3468 300.7116 -189847.2792 -155013.1619 300.2845 10.6133 46.2460 562536.5087 0.2599 0.3505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7945000 PRESSURE: 7946000 305.957 -110.18 -141.882 -110.179 -162.466 138.016 -141.884 138.015 58.0353 GPRESSURE: 7946000 328.649 -97.9055 -107.247 -97.4871 -130.539 218.778 -172.689 198.23 99.5603 PRESSAVG: 7946000 21.557 15.5311 -25.5359 15.5312 -33.2154 23.0573 -25.5359 23.0573 22.5798 GPRESSAVG: 7946000 21.4954 15.3463 -26.0512 15.6644 -33.3778 23.1808 -25.4668 23.1183 22.7485 TIMING: 7946000 CPU: 20900.3, 0.0026092/step Wall: 20900.3, 0.0026092/step, 1.48869 hours remaining, 211.468750 MB of memory in use. ENERGY: 7946000 606.4897 1896.6456 1857.9819 108.9083 -212409.9429 18112.0467 0.0000 0.0000 34901.6163 -154926.2544 302.1460 -189827.8707 -154837.8982 301.5587 67.1753 99.2234 563972.6671 3.6405 3.6220 PRESSURE: 7947000 198.275 62.829 2.55278 62.8286 -8.90241 6.21411 2.55297 6.21365 204.019 GPRESSURE: 7947000 178.241 45.3706 -25.532 153.754 104.337 -53.875 2.70402 18.5928 206.528 PRESSAVG: 7947000 20.6684 -0.372013 -4.53669 -0.372046 18.121 40.2646 -4.53669 40.2647 -22.1865 GPRESSAVG: 7947000 20.917 -0.598345 -4.45242 -0.692777 18.1511 40.3288 -5.00616 40.7632 -22.3348 TIMING: 7947000 CPU: 20902.9, 0.00260958/step Wall: 20902.9, 0.00260958/step, 1.48819 hours remaining, 211.468750 MB of memory in use. ENERGY: 7947000 641.2219 1985.6714 1858.6901 122.6902 -212617.9493 18348.7529 0.0000 0.0000 34642.3914 -155018.5313 299.9018 -189660.9227 -154924.3749 301.3578 131.1306 163.0355 562591.4014 5.5343 5.5778 PRESSURE: 7948000 -121.235 58.2991 -110.036 58.2989 -179.604 -69.9963 -110.038 -69.9966 65.0234 GPRESSURE: 7948000 -42.9529 75.2483 -109.172 59.849 -171.351 -136.307 -48.3115 -32.2178 76.4223 PRESSAVG: 7948000 -14.8747 26.3303 -28.8693 26.3303 18.9898 -8.35612 -28.8693 -8.35613 -5.6374 GPRESSAVG: 7948000 -15.0135 26.3253 -28.8282 26.2785 19.0556 -8.1174 -29.1968 -8.82466 -5.58496 TIMING: 7948000 CPU: 20905.5, 0.0026087/step Wall: 20905.5, 0.0026087/step, 1.48696 hours remaining, 211.468750 MB of memory in use. ENERGY: 7948000 679.3843 1866.3136 1865.3197 107.2602 -212646.5975 18098.8080 0.0000 0.0000 34582.6071 -155446.9048 299.3843 -190029.5118 -155357.1525 300.4623 -78.6053 -45.9606 563071.3326 -0.5074 -0.5143 LDB: ============= START OF LOAD BALANCING ============== 20909.7 LDB: ============== END OF LOAD BALANCING =============== 20909.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20909.7 LDB: ============= START OF LOAD BALANCING ============== 20909.9 LDB: Largest compute 5798 load 0.024181 is 20.1% of average load 0.120367 LDB: Average compute 0.001361 is 1.1% of average load 0.120367 LDB: TIME 20909.9 LOAD: AVG 0.120367 MAX 0.171944 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 20909.9 LOAD: AVG 0.120367 MAX 0.171944 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 20909.9 LOAD: AVG 0.120367 MAX 0.171944 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20909.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20909.9 PRESSURE: 7949000 -15.9018 -35.5546 -8.01485 -35.5542 -131.215 58.0462 -8.01561 58.0455 -49.1308 GPRESSURE: 7949000 -35.9011 -4.60539 4.82259 -28.7004 -78.1604 47.7917 -39.5133 87.2688 19.4112 PRESSAVG: 7949000 -48.0549 11.3124 20.2266 11.3123 26.7144 -6.57801 20.2266 -6.57804 12.426 GPRESSAVG: 7949000 -48.1005 11.8779 19.8952 11.152 26.9058 -6.78004 20.7012 -6.32409 12.4492 TIMING: 7949000 CPU: 20908.1, 0.00262548/step Wall: 20908.1, 0.00262548/step, 1.49579 hours remaining, 211.015625 MB of memory in use. ENERGY: 7949000 645.1883 1908.5282 1865.6112 127.9430 -213179.1676 18218.2468 0.0000 0.0000 34604.4970 -155809.1531 299.5738 -190413.6501 -155713.6856 299.4573 -65.4160 -31.5501 563333.6135 -2.9715 -2.9151 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7950000 WRITING COORDINATES TO RESTART FILE AT STEP 7950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7950000 -199.501 -62.0929 63.4028 -62.0917 212.95 100.432 63.4016 100.432 28.7441 GPRESSURE: 7950000 -151.567 -56.7874 -16.5096 -44.2438 230.591 89.8067 85.6301 70.318 63.8753 PRESSAVG: 7950000 -16.5069 -24.4425 12.6331 -24.4425 -1.05798 -6.24492 12.6331 -6.24489 25.2655 GPRESSAVG: 7950000 -16.5884 -25.4039 12.8225 -24.3035 -1.08278 -6.46282 12.898 -6.74765 25.3594 TIMING: 7950000 CPU: 20910.8, 0.00263558/step Wall: 20910.8, 0.00263558/step, 1.50081 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7950000 636.0422 1855.2613 1830.1799 119.1658 -212981.4609 18284.1817 0.0000 0.0000 34548.3434 -155708.2866 299.0877 -190256.6300 -155612.3809 298.8635 14.0645 47.6333 563561.4488 2.5669 2.5627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7950000 PRESSURE: 7951000 94.731 95.5485 -124.351 95.5483 59.5551 97.9169 -124.352 97.918 43.2009 GPRESSURE: 7951000 124.012 123.946 -152.352 99.4274 122.384 256.132 -96.8307 -13.6239 48.6319 PRESSAVG: 7951000 3.77989 -20.2008 23.8176 -20.2008 2.53705 30.6186 23.8176 30.6186 1.61672 GPRESSAVG: 7951000 4.01692 -19.7228 24.0477 -20.2348 2.52973 30.5449 23.9299 30.7969 1.42051 TIMING: 7951000 CPU: 20913.4, 0.00259717/step Wall: 20913.4, 0.00259717/step, 1.47823 hours remaining, 211.015625 MB of memory in use. ENERGY: 7951000 651.8079 1899.0909 1841.3902 95.3029 -213173.0431 18312.7842 0.0000 0.0000 34518.6656 -155854.0014 298.8307 -190372.6670 -155758.8553 298.8695 65.8290 98.3426 560869.7148 2.6446 2.6557 PRESSURE: 7952000 -609.746 50.8589 -128.872 50.8599 -209.227 -146.799 -128.872 -146.8 92.0198 GPRESSURE: 7952000 -588.415 10.0341 -199.752 54.7612 -149.889 -151.112 -115.693 -128.185 104.568 PRESSAVG: 7952000 -7.3512 -16.1093 -26.5721 -16.1093 21.5644 -16.0817 -26.5721 -16.0817 -13.1596 GPRESSAVG: 7952000 -7.52972 -15.9868 -27.1828 -15.7868 21.1858 -16.2115 -26.2837 -15.5164 -12.9055 TIMING: 7952000 CPU: 20916, 0.0025963/step Wall: 20916, 0.0025963/step, 1.47701 hours remaining, 211.015625 MB of memory in use. ENERGY: 7952000 647.9932 1874.5373 1859.6738 100.2312 -212776.5002 17775.7442 0.0000 0.0000 34268.1953 -156250.1251 296.6624 -190518.3204 -156161.1351 298.2668 -242.3177 -211.2454 562519.9535 0.3512 0.2502 LDB: ============= START OF LOAD BALANCING ============== 20920.1 LDB: ============== END OF LOAD BALANCING =============== 20920.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20920.1 LDB: ============= START OF LOAD BALANCING ============== 20920.4 LDB: Largest compute 5797 load 0.022847 is 19.0% of average load 0.120379 LDB: Average compute 0.001357 is 1.1% of average load 0.120379 LDB: TIME 20920.4 LOAD: AVG 0.120379 MAX 0.172161 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.613 MB LDB: TIME 20920.4 LOAD: AVG 0.120379 MAX 0.172161 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.816 MB LDB: TIME 20920.4 LOAD: AVG 0.120379 MAX 0.172161 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20920.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20920.4 PRESSURE: 7953000 -185.36 31.1126 -165.435 31.1126 -70.4317 -177.585 -165.435 -177.587 -345.743 GPRESSURE: 7953000 -127.506 92.1282 -191.372 27.8788 -62.9812 -196.473 -82.4359 -128.265 -320.297 PRESSAVG: 7953000 -3.52335 28.5644 -14.7646 28.5644 7.68046 18.9346 -14.7646 18.9347 0.0556323 GPRESSAVG: 7953000 -3.44061 29.1936 -14.3575 28.13 7.73633 18.9696 -15.1749 18.984 -0.042364 TIMING: 7953000 CPU: 20918.6, 0.00261157/step Wall: 20918.6, 0.00261157/step, 1.48497 hours remaining, 210.746094 MB of memory in use. ENERGY: 7953000 652.7895 1884.2327 1838.5016 107.4326 -213345.1992 17970.7965 0.0000 0.0000 34516.5012 -156374.9450 298.8120 -190891.4462 -156268.9867 297.6194 -200.5114 -170.2616 560903.4594 1.4042 1.4178 PRESSURE: 7954000 52.2958 -112.753 -118.939 -112.753 -281.306 -60.1106 -118.939 -60.1107 -38.429 GPRESSURE: 7954000 84.6446 -109.87 -60.9679 -153.756 -286.846 -45.3529 -94.114 -134.181 14.1776 PRESSAVG: 7954000 1.21164 -31.2321 6.09404 -31.2321 30.524 22.4068 6.09406 22.4069 -6.07508 GPRESSAVG: 7954000 1.35025 -31.6873 5.9099 -31.134 30.2443 22.7597 6.17049 21.6928 -5.91796 TIMING: 7954000 CPU: 20921.2, 0.00260259/step Wall: 20921.2, 0.00260259/step, 1.47914 hours remaining, 210.746094 MB of memory in use. ENERGY: 7954000 659.0464 1901.3981 1874.8765 120.5877 -213199.2109 18122.1742 0.0000 0.0000 34629.5439 -155891.5841 299.7906 -190521.1280 -155797.7272 298.5202 -89.1463 -62.6747 560553.4932 8.5535 8.5589 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7955000 WRITING COORDINATES TO RESTART FILE AT STEP 7955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7955000 -158.063 -52.7339 13.6566 -52.734 -190.239 68.8943 13.6574 68.8936 -9.1542 GPRESSURE: 7955000 -173.025 -113.288 90.0073 -90.134 -110.201 44.1531 50.2743 99.0594 28.066 PRESSAVG: 7955000 -42.5313 8.79676 54.3785 8.79675 59.4354 17.4815 54.3785 17.4815 -13.4041 GPRESSAVG: 7955000 -42.6689 8.92341 54.886 8.66611 59.8566 17.5743 54.1278 17.7371 -13.7239 TIMING: 7955000 CPU: 20923.8, 0.00261159/step Wall: 20923.8, 0.00261158/step, 1.48353 hours remaining, 210.746094 MB of memory in use. ENERGY: 7955000 620.4705 1896.0027 1834.8719 111.3078 -212924.2750 18030.2207 0.0000 0.0000 34548.3075 -155883.0940 299.0874 -190431.4015 -155787.2927 298.8552 -119.1520 -85.0533 562600.4599 1.1667 1.1546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7955000 PRESSURE: 7956000 -66.8864 -292.583 -19.1464 -292.583 42.9624 -72.2594 -19.1465 -72.2607 -35.8524 GPRESSURE: 7956000 -40.5325 -263.688 -120.167 -250.277 75.3694 -2.06068 52.9698 -75.8551 8.90151 PRESSAVG: 7956000 -15.9328 30.1719 17.3182 30.1719 24.3219 43.6501 17.3182 43.6501 -1.82062 GPRESSAVG: 7956000 -16.039 29.693 16.9804 30.4796 23.7676 43.6369 17.2781 43.4512 -1.52015 TIMING: 7956000 CPU: 20926.4, 0.00260703/step Wall: 20926.4, 0.00260703/step, 1.48021 hours remaining, 210.746094 MB of memory in use. ENERGY: 7956000 712.2363 1925.2227 1834.5608 124.6422 -213135.6090 18268.3323 0.0000 0.0000 34612.7882 -155657.8265 299.6456 -190270.6147 -155564.2641 298.9725 -19.9255 14.5795 561755.4024 2.1895 2.0695 LDB: ============= START OF LOAD BALANCING ============== 20930.5 LDB: ============== END OF LOAD BALANCING =============== 20930.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20930.5 LDB: ============= START OF LOAD BALANCING ============== 20930.8 LDB: Largest compute 5797 load 0.023338 is 19.4% of average load 0.120390 LDB: Average compute 0.001351 is 1.1% of average load 0.120390 LDB: TIME 20930.8 LOAD: AVG 0.12039 MAX 0.170835 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.52 MB LDB: TIME 20930.8 LOAD: AVG 0.12039 MAX 0.170835 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 20930.8 LOAD: AVG 0.12039 MAX 0.170835 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20930.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20930.8 PRESSURE: 7957000 -37.1531 83.9738 -42.0768 83.9726 178.365 -35.9388 -42.0767 -35.9385 34.218 GPRESSURE: 7957000 -12.6346 126.215 -18.6231 58.2222 195.651 43.1406 -74.4003 -97.493 106.937 PRESSAVG: 7957000 -1.90466 34.7958 -21.5142 34.7958 18.7465 -3.53371 -21.5142 -3.53369 -4.10872 GPRESSAVG: 7957000 -1.99209 34.8981 -21.8038 34.6229 19.1099 -3.61827 -20.9631 -3.27916 -4.25304 TIMING: 7957000 CPU: 20929, 0.00261495/step Wall: 20929, 0.00261495/step, 1.48398 hours remaining, 212.234375 MB of memory in use. ENERGY: 7957000 641.2047 1928.3353 1874.9119 116.0266 -213113.8653 18184.5997 0.0000 0.0000 34427.5378 -155941.2493 298.0418 -190368.7871 -155842.9080 299.2516 58.4768 96.6511 560713.1990 4.2444 4.2883 PRESSURE: 7958000 -72.1576 -31.1431 -101.219 -31.1434 72.2576 155.903 -101.217 155.902 162.299 GPRESSURE: 7958000 -41.6528 -15.3195 0.660457 34.947 102.759 211.615 -69.0158 109.658 194.243 PRESSAVG: 7958000 -27.3325 6.79108 8.28023 6.79105 40.7635 24.3758 8.28019 24.3758 -8.19299 GPRESSAVG: 7958000 -27.1789 7.07193 8.27328 6.41925 40.5879 24.3616 8.48972 24.3785 -8.21159 TIMING: 7958000 CPU: 20931.6, 0.00260471/step Wall: 20931.6, 0.00260471/step, 1.47745 hours remaining, 212.437500 MB of memory in use. ENERGY: 7958000 672.1979 1922.7140 1832.4230 117.6638 -213148.0822 18320.5629 0.0000 0.0000 34437.8130 -155844.7075 298.1308 -190282.5205 -155750.2438 298.8400 54.1330 85.1162 562090.3672 1.7460 1.7325 PRESSURE: 7959000 -65.5621 176.93 115.142 176.93 19.1141 -169.433 115.143 -169.435 77.561 GPRESSURE: 7959000 11.4713 150.924 96.7987 157.87 -32.2826 -144.286 123.604 -107.798 150.387 PRESSAVG: 7959000 -22.2351 -0.362785 32.3268 -0.362795 27.2891 -8.27993 32.3268 -8.2799 4.32997 GPRESSAVG: 7959000 -22.2678 -0.646785 32.6011 0.213605 27.2426 -8.46162 32.0443 -8.14867 4.16456 TIMING: 7959000 CPU: 20934.2, 0.00261755/step Wall: 20934.2, 0.00261755/step, 1.48401 hours remaining, 212.437500 MB of memory in use. ENERGY: 7959000 638.8595 1893.0894 1859.8198 105.8696 -213349.2702 18375.1515 0.0000 0.0000 34592.4162 -155884.0642 299.4692 -190476.4804 -155797.1349 299.1795 10.3710 43.1919 562251.5199 3.1280 3.0464 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7960000 WRITING COORDINATES TO RESTART FILE AT STEP 7960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7960000 76.2866 143.393 -83.3335 143.393 -174.491 -80.4184 -83.3339 -80.4177 -123.411 GPRESSURE: 7960000 83.6071 210.662 -46.003 50.9764 -103.269 -58.2805 -71.3035 -68.0495 -101.981 PRESSAVG: 7960000 59.6777 28.1079 -14.9677 28.1079 -10.4516 0.417808 -14.9677 0.417828 -52.0902 GPRESSAVG: 7960000 59.644 28.5411 -14.4713 27.4724 -10.2439 0.504358 -15.076 0.445601 -52.1837 TIMING: 7960000 CPU: 20937, 0.00276232/step Wall: 20937, 0.00276232/step, 1.56531 hours remaining, 212.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7960000 645.5636 1895.5268 1857.5090 104.6687 -212498.0927 17957.5967 0.0000 0.0000 34678.3126 -155358.9152 300.2128 -190037.2278 -155262.9894 299.5436 -73.8717 -40.5475 561824.0226 -0.9547 -0.9279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7960000 LDB: ============= START OF LOAD BALANCING ============== 20941.1 LDB: ============== END OF LOAD BALANCING =============== 20941.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20941.1 LDB: ============= START OF LOAD BALANCING ============== 20941.4 LDB: Largest compute 5797 load 0.023740 is 19.7% of average load 0.120344 LDB: Average compute 0.001356 is 1.1% of average load 0.120344 LDB: TIME 20941.4 LOAD: AVG 0.120344 MAX 0.173743 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 20941.4 LOAD: AVG 0.120344 MAX 0.173743 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 20941.4 LOAD: AVG 0.120344 MAX 0.173743 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 20941.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20941.4 PRESSURE: 7961000 125.674 12.4559 -25.2587 12.4564 -40.4412 44.0388 -25.2579 44.0376 -197.267 GPRESSURE: 7961000 87.1947 76.5021 -77.4869 -34.677 -4.33026 -24.2366 -28.0239 37.3345 -90.8407 PRESSAVG: 7961000 10.9094 9.66851 -11.6317 9.66852 -0.897841 6.67381 -11.6317 6.67378 -5.31597 GPRESSAVG: 7961000 11.0319 9.46619 -12.1722 10.3478 -1.08241 6.89973 -11.4763 6.38047 -5.30371 TIMING: 7961000 CPU: 20939.6, 0.00262133/step Wall: 20939.6, 0.00262133/step, 1.48469 hours remaining, 211.328125 MB of memory in use. ENERGY: 7961000 677.7650 1889.3612 1826.0999 107.6437 -212684.8278 18054.7364 0.0000 0.0000 34748.1379 -155381.0837 300.8173 -190129.2216 -155284.9773 300.4444 -37.3448 -2.6587 561525.1719 1.5652 1.5486 PRESSURE: 7962000 -69.0425 -188.75 -36.5367 -188.75 -131.897 53.1832 -36.5369 53.1855 -107.696 GPRESSURE: 7962000 -32.2276 -192.946 -33.4127 -250.975 -70.8921 -16.1482 -59.7636 120.899 -107.953 PRESSAVG: 7962000 9.22125 -8.95011 2.84959 -8.95008 -13.4973 -3.54189 2.84958 -3.54188 -8.91242 GPRESSAVG: 7962000 9.22491 -8.99546 2.67204 -9.06528 -13.8344 -3.88428 2.84272 -3.43027 -8.92154 TIMING: 7962000 CPU: 20942.2, 0.00260432/step Wall: 20942.2, 0.00260432/step, 1.47433 hours remaining, 211.398438 MB of memory in use. ENERGY: 7962000 643.9312 1941.7713 1844.0085 104.3264 -212114.0745 17737.2656 0.0000 0.0000 34563.4123 -155279.3592 299.2181 -189842.7715 -155188.7107 300.2119 -102.8784 -70.3577 562174.4397 -4.3961 -4.5103 PRESSURE: 7963000 41.1062 102.795 -6.75612 102.794 -231.428 -76.7868 -6.75711 -76.7858 -151.174 GPRESSURE: 7963000 78.3316 207.689 -90.5768 75.0211 -251.307 -87.054 34.9712 -72.5318 -67.2809 PRESSAVG: 7963000 58.6592 -10.0664 -9.20506 -10.0664 -14.4879 0.991656 -9.20505 0.991678 -34.3238 GPRESSAVG: 7963000 58.5589 -9.85896 -9.13608 -10.4828 -14.1504 0.968247 -8.98784 1.04992 -34.6007 TIMING: 7963000 CPU: 20944.8, 0.00260282/step Wall: 20944.8, 0.00260282/step, 1.47276 hours remaining, 211.398438 MB of memory in use. ENERGY: 7963000 663.8504 1961.3037 1851.9204 112.2760 -213206.8329 18024.7985 0.0000 0.0000 34627.1227 -155965.5613 299.7697 -190592.6840 -155876.1391 299.7992 -113.8319 -80.0856 561762.0405 3.2825 3.2693 PRESSURE: 7964000 157.263 132.218 156.008 132.217 44.3759 -55.1815 156.008 -55.1827 -21.4368 GPRESSURE: 7964000 115.141 -1.49826 127.672 195.71 125.66 -77.8045 91.2579 27.2995 37.508 PRESSAVG: 7964000 -24.0053 31.776 14.1537 31.776 31.9152 -3.09799 14.1537 -3.09799 0.617287 GPRESSAVG: 7964000 -24.3237 31.855 14.2567 31.806 32.1811 -2.93315 14.016 -3.12367 0.735947 TIMING: 7964000 CPU: 20947.4, 0.00260559/step Wall: 20947.4, 0.00260559/step, 1.4736 hours remaining, 211.398438 MB of memory in use. ENERGY: 7964000 640.0316 1912.6120 1841.8427 111.0345 -212969.5900 18211.7461 0.0000 0.0000 34636.0238 -155616.2993 299.8467 -190252.3231 -155522.3439 299.5607 60.0674 92.7699 560658.9435 2.8424 2.8644 LDB: ============= START OF LOAD BALANCING ============== 20951.6 LDB: ============== END OF LOAD BALANCING =============== 20951.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20951.6 LDB: ============= START OF LOAD BALANCING ============== 20951.8 LDB: Largest compute 5798 load 0.023917 is 19.9% of average load 0.120336 LDB: Average compute 0.001349 is 1.1% of average load 0.120336 LDB: TIME 20951.8 LOAD: AVG 0.120336 MAX 0.17259 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.195 MB LDB: TIME 20951.8 LOAD: AVG 0.120336 MAX 0.17259 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: TIME 20951.8 LOAD: AVG 0.120336 MAX 0.17259 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: ============== END OF LOAD BALANCING =============== 20951.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20951.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7965000 WRITING COORDINATES TO RESTART FILE AT STEP 7965000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7965000 72.4438 209.559 -18.0888 209.559 -149.623 91.7549 -18.0887 91.7554 -309.255 GPRESSURE: 7965000 116.818 101.059 -23.0978 226.569 -137.572 49.1093 -3.92781 112.959 -269.011 PRESSAVG: 7965000 4.4226 13.6295 17.2396 13.6295 -4.49198 -10.1003 17.2396 -10.1003 -5.26818 GPRESSAVG: 7965000 5.41706 13.628 17.4575 13.778 -5.05628 -10.5747 17.13 -10.0565 -5.38754 TIMING: 7965000 CPU: 20950.1, 0.00269018/step Wall: 20950.1, 0.00269018/step, 1.5207 hours remaining, 211.015625 MB of memory in use. ENERGY: 7965000 639.2619 1903.8669 1836.6609 112.9282 -212960.4019 17949.1718 0.0000 0.0000 34841.4707 -155677.0415 301.6253 -190518.5122 -155581.4219 299.7292 -128.8113 -96.5884 562083.4316 -1.7792 -1.6756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7965000 WRITING VELOCITIES TO RESTART FILE AT STEP 7965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7966000 -79.1876 -60.4389 -140.235 -60.4383 10.2438 133.13 -140.235 133.128 -20.4832 GPRESSURE: 7966000 -113.563 -89.5182 -172.656 -20.1077 81.1888 183.033 -112.345 128.508 40.4024 PRESSAVG: 7966000 -0.679722 28.0402 11.5832 28.0402 -3.19182 -2.55269 11.5832 -2.55272 -1.05424 GPRESSAVG: 7966000 -1.37136 27.5874 11.358 28.5159 -3.14402 -2.57037 11.9168 -2.15378 -0.504467 TIMING: 7966000 CPU: 20952.7, 0.00260761/step Wall: 20952.7, 0.00260761/step, 1.4733 hours remaining, 211.214844 MB of memory in use. ENERGY: 7966000 638.0381 1893.5819 1824.5545 101.5410 -212761.5149 18094.6976 0.0000 0.0000 34669.0018 -155540.1000 300.1322 -190209.1018 -155440.5813 299.7658 -29.8090 2.6760 561821.7380 -1.6419 -1.6733 PRESSURE: 7967000 -102.572 -52.0416 -153.773 -52.041 147.11 -64.2753 -153.774 -64.2752 -180.818 GPRESSURE: 7967000 -81.3293 -94.2553 -121.719 4.28848 169.107 -64.1568 -206.754 -43.7287 -128.949 PRESSAVG: 7967000 -6.72391 -3.54798 4.85 -3.54798 17.6439 -6.90219 4.85 -6.90215 -13.5434 GPRESSAVG: 7967000 -6.62574 -3.15514 5.25212 -3.59476 17.8937 -6.66408 4.63229 -7.32753 -13.9486 TIMING: 7967000 CPU: 20955.3, 0.00260156/step Wall: 20955.3, 0.00260156/step, 1.46916 hours remaining, 211.214844 MB of memory in use. ENERGY: 7967000 624.2794 1933.1414 1859.0897 112.3831 -213054.1867 18058.4604 0.0000 0.0000 34599.1698 -155867.6629 299.5277 -190466.8328 -155777.2200 299.9399 -45.4266 -13.7240 560253.2197 -0.8745 -0.8935 PRESSURE: 7968000 75.1086 102.684 44.1022 102.684 -275.416 -5.56231 44.1027 -5.56227 -172.871 GPRESSURE: 7968000 106.898 146.746 26.9268 75.9758 -269.196 -1.34497 29.8712 18.9814 -121.028 PRESSAVG: 7968000 2.79624 -6.44589 -14.4518 -6.4459 8.8622 -12.7191 -14.4518 -12.7191 -0.872154 GPRESSAVG: 7968000 2.74621 -6.73301 -13.9632 -6.28384 8.61917 -12.6228 -14.5426 -12.5668 -0.82432 TIMING: 7968000 CPU: 20957.9, 0.00259523/step Wall: 20957.9, 0.00259523/step, 1.46486 hours remaining, 211.214844 MB of memory in use. ENERGY: 7968000 691.0184 1858.7284 1854.1469 113.6992 -212546.4564 17920.9658 0.0000 0.0000 34448.3234 -155659.5743 298.2218 -190107.8977 -155563.2538 299.4239 -124.3925 -94.4418 561581.0900 3.5954 3.5137 LDB: ============= START OF LOAD BALANCING ============== 20962.1 LDB: ============== END OF LOAD BALANCING =============== 20962.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20962.1 LDB: ============= START OF LOAD BALANCING ============== 20962.3 LDB: Largest compute 5797 load 0.024350 is 20.2% of average load 0.120431 LDB: Average compute 0.001356 is 1.1% of average load 0.120431 LDB: TIME 20962.3 LOAD: AVG 0.120431 MAX 0.168017 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 20962.3 LOAD: AVG 0.120431 MAX 0.168017 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: TIME 20962.3 LOAD: AVG 0.120431 MAX 0.168017 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20962.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20962.3 PRESSURE: 7969000 -144.411 -35.0131 71.9196 -35.0128 265.76 -70.0809 71.9189 -70.0796 -145.835 GPRESSURE: 7969000 -154.17 35.148 21.6342 -64.9883 288.334 -60.1412 90.4016 -84.0618 -60.608 PRESSAVG: 7969000 21.7532 3.04684 20.4214 3.04679 25.8288 -47.9612 20.4214 -47.9613 -44.095 GPRESSAVG: 7969000 21.6288 3.24009 20.2292 2.66265 26.0151 -47.8306 20.5588 -47.6981 -43.8431 TIMING: 7969000 CPU: 20960.5, 0.00261274/step Wall: 20960.5, 0.00261274/step, 1.47402 hours remaining, 210.687500 MB of memory in use. ENERGY: 7969000 630.6193 1917.6362 1859.3294 102.1511 -212319.3650 17925.8412 0.0000 0.0000 34508.2483 -155375.5396 298.7406 -189883.7879 -155284.2313 299.4018 -8.1617 24.5186 561558.7252 1.1623 1.2669 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7970000 WRITING COORDINATES TO RESTART FILE AT STEP 7970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7970000 -234.104 -63.8869 -31.2559 -63.8872 -231.344 -72.9277 -31.2547 -72.9286 -74.1789 GPRESSURE: 7970000 -195.469 32.1839 -28.7373 -49.7772 -198.846 -61.836 -13.5511 -95.5253 -49.8751 PRESSAVG: 7970000 -9.44548 -24.6683 -4.7927 -24.6682 42.8525 5.39812 -4.79271 5.39808 -19.5457 GPRESSAVG: 7970000 -9.31163 -24.5752 -4.72551 -24.78 42.9809 5.64525 -5.02457 5.07839 -19.8638 TIMING: 7970000 CPU: 20963.2, 0.00266351/step Wall: 20963.2, 0.00266351/step, 1.50192 hours remaining, 210.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7970000 722.6694 1895.8253 1844.9565 107.5243 -212705.8729 17991.2593 0.0000 0.0000 34659.0136 -155484.6244 300.0457 -190143.6380 -155392.2688 299.8561 -179.8758 -148.0633 561619.7995 4.6204 4.6018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7970000 PRESSURE: 7971000 70.9507 -26.9054 33.0715 -26.9052 16.596 20.7486 33.0721 20.7484 -93.2825 GPRESSURE: 7971000 143.599 -11.7645 41.2506 -25.0342 -6.85989 -28.8936 46.5004 -55.6856 -39.4119 PRESSAVG: 7971000 -7.75868 -10.2841 5.19459 -10.2841 -6.46045 -5.88688 5.19457 -5.88687 6.75729 GPRESSAVG: 7971000 -7.90322 -10.3697 4.86511 -10.0346 -6.55218 -6.02202 5.57591 -5.60068 6.95282 TIMING: 7971000 CPU: 20965.8, 0.00260101/step Wall: 20965.8, 0.00260101/step, 1.46596 hours remaining, 210.886719 MB of memory in use. ENERGY: 7971000 642.2357 1896.7186 1867.0123 101.0040 -212725.1795 18232.3099 0.0000 0.0000 34441.6219 -155544.2772 298.1638 -189985.8991 -155450.4281 299.7176 -1.9120 32.4423 562346.1756 -2.4873 -2.5009 PRESSURE: 7972000 190.086 102.032 54.3646 102.032 340.098 -128.915 54.3645 -128.915 216.113 GPRESSURE: 7972000 189.243 94.4451 94.7634 189.938 387.998 -183.423 -91.2449 -9.2246 271.627 PRESSAVG: 7972000 16.446 44.2333 -26.323 44.2333 -6.25668 -31.937 -26.323 -31.937 -7.67049 GPRESSAVG: 7972000 16.7135 44.0726 -26.0212 44.3839 -6.37533 -31.8116 -26.3573 -32.2956 -7.86327 TIMING: 7972000 CPU: 20968.4, 0.00259055/step Wall: 20968.4, 0.00259055/step, 1.45935 hours remaining, 210.886719 MB of memory in use. ENERGY: 7972000 674.2721 1890.5974 1831.2251 101.5752 -212973.9179 18424.9230 0.0000 0.0000 34307.7576 -155743.5675 297.0049 -190051.3250 -155647.4464 299.6781 248.7656 282.9560 559784.2914 0.8396 0.8250 LDB: ============= START OF LOAD BALANCING ============== 20972.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20972.5 LDB: =============== DONE WITH MIGRATION ================ 20972.5 LDB: ============= START OF LOAD BALANCING ============== 20972.8 LDB: Largest compute 5798 load 0.024129 is 20.0% of average load 0.120346 LDB: Average compute 0.001352 is 1.1% of average load 0.120346 LDB: TIME 20972.8 LOAD: AVG 0.120346 MAX 0.171342 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 20972.8 LOAD: AVG 0.120346 MAX 0.171342 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: TIME 20972.8 LOAD: AVG 0.120346 MAX 0.171342 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: ============== END OF LOAD BALANCING =============== 20972.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20972.8 PRESSURE: 7973000 -33.1444 147.305 152.74 147.306 -17.272 34.1581 152.739 34.1604 -152.487 GPRESSURE: 7973000 9.49932 143.147 141.074 225.991 -1.3786 77.8554 158.726 -7.15527 -106.017 PRESSAVG: 7973000 -17.1292 38.7156 17.8347 38.7157 26.6067 -23.0724 17.8347 -23.0723 -0.893034 GPRESSAVG: 7973000 -16.978 39.0802 17.5793 38.7967 26.6463 -23.2694 18.1205 -23.14 -1.12046 TIMING: 7973000 CPU: 20971, 0.0026095/step Wall: 20971, 0.0026095/step, 1.46929 hours remaining, 212.093750 MB of memory in use. ENERGY: 7973000 612.8076 1883.0873 1837.0074 100.7080 -212901.4191 18015.5751 0.0000 0.0000 34688.4748 -155763.7588 300.3008 -190452.2336 -155669.0438 299.2373 -67.6343 -32.6322 562671.2197 2.8615 2.8493 PRESSURE: 7974000 -95.7772 -145.726 -217.304 -145.725 8.29092 -136.479 -217.304 -136.48 -146.124 GPRESSURE: 7974000 -46.946 -218.376 -175.501 -88.3673 -14.7021 -223.649 -218.046 -107.752 -76.501 PRESSAVG: 7974000 7.3068 -5.51963 -6.56662 -5.5196 -17.9633 -30.1792 -6.56662 -30.1792 -2.39455 GPRESSAVG: 7974000 6.92806 -5.33788 -6.0707 -6.13012 -17.7238 -29.7648 -6.9418 -29.7831 -2.45925 TIMING: 7974000 CPU: 20973.6, 0.0026/step Wall: 20973.6, 0.0026/step, 1.46322 hours remaining, 212.296875 MB of memory in use. ENERGY: 7974000 614.9304 1816.9856 1838.1135 111.4602 -212830.2132 17983.0321 0.0000 0.0000 34758.1634 -155707.5280 300.9041 -190465.6914 -155615.1903 299.5823 -77.8700 -46.0497 561747.0654 -4.3503 -4.4183 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7975000 WRITING COORDINATES TO RESTART FILE AT STEP 7975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7975000 -84.2929 115.607 -12.7314 115.607 -254.601 -7.84507 -12.7315 -7.84569 133.309 GPRESSURE: 7975000 -49.269 105.373 54.2109 62.4473 -219.439 -5.19997 -12.7224 -66.0753 164.416 PRESSAVG: 7975000 -4.99995 -24.2093 4.76364 -24.2093 1.78579 5.25698 4.76357 5.25702 18.2303 GPRESSAVG: 7975000 -4.94256 -24.311 4.66191 -23.8776 1.69234 5.55761 4.98437 5.17186 18.1906 TIMING: 7975000 CPU: 20976.3, 0.00264961/step Wall: 20976.3, 0.00264961/step, 1.49041 hours remaining, 212.410156 MB of memory in use. ENERGY: 7975000 663.0218 1920.9337 1862.0862 112.3024 -213244.9389 18143.5559 0.0000 0.0000 34602.9415 -155940.0974 299.5603 -190543.0389 -155848.9093 299.1738 -68.5285 -34.7641 561354.8898 5.0054 4.9801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7975000 PRESSURE: 7976000 -36.8646 -14.0697 31.4659 -14.0686 -364.108 -92.0571 31.4655 -92.0576 -356.945 GPRESSURE: 7976000 -8.30565 17.323 81.4079 12.3979 -345.676 -62.5819 31.4309 -80.8062 -312.596 PRESSAVG: 7976000 17.7106 45.6085 25.684 45.6086 -33.4233 -20.7852 25.684 -20.7852 -10.883 GPRESSAVG: 7976000 17.4009 45.769 25.5671 45.5619 -33.6299 -21.8124 25.7509 -20.5217 -10.533 TIMING: 7976000 CPU: 20978.9, 0.00259833/step Wall: 20978.9, 0.00259833/step, 1.46084 hours remaining, 212.410156 MB of memory in use. ENERGY: 7976000 643.6639 1895.2521 1827.6298 107.5135 -212519.4623 17717.0066 0.0000 0.0000 34485.7635 -155842.6329 298.5459 -190328.3965 -155751.9608 298.9318 -252.6391 -222.1926 563482.1238 -8.8652 -8.9207 LDB: ============= START OF LOAD BALANCING ============== 20983 LDB: ============== END OF LOAD BALANCING =============== 20983 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20983 LDB: ============= START OF LOAD BALANCING ============== 20983.3 LDB: Largest compute 5797 load 0.025331 is 21.0% of average load 0.120417 LDB: Average compute 0.001357 is 1.1% of average load 0.120417 LDB: TIME 20983.3 LOAD: AVG 0.120417 MAX 0.169867 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.691 MB LDB: TIME 20983.3 LOAD: AVG 0.120417 MAX 0.169867 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.691 MB LDB: TIME 20983.3 LOAD: AVG 0.120417 MAX 0.169867 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.691 MB LDB: ============== END OF LOAD BALANCING =============== 20983.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20983.3 PRESSURE: 7977000 156.362 -64.2444 -74.9457 -64.2452 -168.786 -4.47709 -74.9456 -4.47818 67.8252 GPRESSURE: 7977000 183.102 -101.219 -128.47 -10.4125 -158.152 -65.3651 0.246672 70.8788 137.177 PRESSAVG: 7977000 7.47135 4.41263 -6.38309 4.41265 -37.8174 14.7135 -6.38307 14.7135 11.2007 GPRESSAVG: 7977000 8.03731 4.2016 -6.35658 4.32898 -38.0623 15.249 -6.25978 14.481 10.9162 TIMING: 7977000 CPU: 20981.5, 0.00261423/step Wall: 20981.5, 0.00261423/step, 1.46905 hours remaining, 213.097656 MB of memory in use. ENERGY: 7977000 629.7984 1839.6346 1846.5171 115.6563 -212640.5154 18063.1433 0.0000 0.0000 34382.2024 -155763.5634 297.6494 -190145.7658 -155667.6243 298.5120 18.4672 54.0425 562244.1067 -6.3818 -6.3696 PRESSURE: 7978000 -111.229 -160.824 -4.45673 -160.825 -160.265 39.4699 -4.45636 39.4726 42.7104 GPRESSURE: 7978000 -119.496 -197.721 -74.6949 -105.695 -69.2295 14.0887 -28.898 77.9984 72.449 PRESSAVG: 7978000 -42.4692 21.7037 -4.76945 21.7037 8.44475 15.4486 -4.76945 15.4486 32.454 GPRESSAVG: 7978000 -42.6118 21.6268 -4.9111 21.9168 8.4384 15.4487 -4.53642 15.1954 32.6768 TIMING: 7978000 CPU: 20984.1, 0.00259548/step Wall: 20984.1, 0.00259548/step, 1.4578 hours remaining, 213.167969 MB of memory in use. ENERGY: 7978000 604.7837 1896.1988 1840.4889 110.8259 -212782.6483 17833.0345 0.0000 0.0000 34504.8939 -155992.4225 298.7115 -190497.3164 -155899.7137 298.8152 -76.2612 -38.7589 560828.2168 -0.5235 -0.4989 PRESSURE: 7979000 -212.088 125.797 54.1359 125.796 -160.278 -32.9295 54.1357 -32.9296 -227.421 GPRESSURE: 7979000 -181.777 156.085 54.8067 47.0926 -181.058 -45.0146 2.42971 15.9878 -158.112 PRESSAVG: 7979000 26.4902 -5.24634 4.54829 -5.24641 -31.4996 38.6806 4.54827 38.6806 11.514 GPRESSAVG: 7979000 26.1221 -4.85806 4.166 -5.29206 -31.1202 38.3907 4.80346 38.7126 11.6455 TIMING: 7979000 CPU: 20986.7, 0.00259688/step Wall: 20986.7, 0.00259688/step, 1.45786 hours remaining, 213.371094 MB of memory in use. ENERGY: 7979000 645.8747 1940.7565 1853.7960 91.9172 -212508.7523 17904.0704 0.0000 0.0000 34373.4741 -155698.8633 297.5738 -190072.3374 -155601.1745 299.0191 -199.9291 -173.6493 564500.3512 2.1682 2.2158 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7980000 WRITING COORDINATES TO RESTART FILE AT STEP 7980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7980000 155.637 -118.705 -72.4069 -118.704 109.49 -26.293 -72.4069 -26.2936 72.2865 GPRESSURE: 7980000 220.243 -157.189 -105.161 -30.0701 76.0908 -40.6576 -31.071 -58.2493 135.478 PRESSAVG: 7980000 3.73165 3.20115 17.0595 3.20114 -7.74091 33.5925 17.0595 33.5926 8.90551 GPRESSAVG: 7980000 4.10458 3.09136 17.7505 2.76957 -8.12281 33.2276 16.3865 33.8426 8.79394 TIMING: 7980000 CPU: 20989.3, 0.0026303/step Wall: 20989.3, 0.0026303/step, 1.47589 hours remaining, 213.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7980000 630.2354 1902.1682 1840.3391 132.7093 -213264.7438 18300.3795 0.0000 0.0000 34709.9290 -155748.9832 300.4865 -190458.9123 -155663.4757 299.2751 112.4711 143.9372 562687.6155 1.6321 1.5919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7980000 LDB: ============= START OF LOAD BALANCING ============== 20993.4 LDB: ============== END OF LOAD BALANCING =============== 20993.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20993.4 LDB: ============= START OF LOAD BALANCING ============== 20993.7 LDB: Largest compute 5797 load 0.023909 is 19.9% of average load 0.120418 LDB: Average compute 0.001354 is 1.1% of average load 0.120418 LDB: TIME 20993.7 LOAD: AVG 0.120418 MAX 0.171113 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 20993.7 LOAD: AVG 0.120418 MAX 0.171113 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 20993.7 LOAD: AVG 0.120418 MAX 0.171113 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20993.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20993.7 PRESSURE: 7981000 -7.84145 39.0477 231.057 39.0473 -42.0814 11.1901 231.057 11.1911 -90.6911 GPRESSURE: 7981000 44.5851 71.923 237.944 148.057 -46.1921 30.9823 242.386 -49.2933 -28.0155 PRESSAVG: 7981000 -6.06456 17.8684 26.8907 17.8684 14.7785 -6.73102 26.8907 -6.73099 -6.42869 GPRESSAVG: 7981000 -6.01442 17.7918 26.5159 18.2843 14.8017 -6.49686 27.4066 -6.91772 -6.40867 TIMING: 7981000 CPU: 20991.9, 0.00261694/step Wall: 20991.9, 0.00261694/step, 1.46767 hours remaining, 210.757812 MB of memory in use. ENERGY: 7981000 682.1383 1930.3697 1839.3192 98.0855 -212666.6648 18121.7832 0.0000 0.0000 34630.5485 -155364.4203 299.7993 -189994.9688 -155270.0956 299.7144 -46.8713 -9.8742 560827.8222 0.7617 0.7929 PRESSURE: 7982000 -75.9845 -5.69946 -59.1065 -5.69954 -46.4543 -0.594339 -59.1073 -0.593891 -70.2678 GPRESSURE: 7982000 -19.9659 -38.3915 -13.7768 23.853 -26.4051 -10.6744 -87.2644 -64.8947 -49.6484 PRESSAVG: 7982000 1.06452 21.5058 12.0764 21.5058 22.4354 -1.12659 12.0764 -1.12659 -8.45062 GPRESSAVG: 7982000 0.603461 21.2799 12.6414 20.9778 22.7291 -1.06678 12.0143 -1.39495 -8.17305 TIMING: 7982000 CPU: 20994.5, 0.0025937/step Wall: 20994.5, 0.0025937/step, 1.45391 hours remaining, 210.757812 MB of memory in use. ENERGY: 7982000 663.4195 1885.9446 1855.2400 109.8300 -212722.5157 17963.1544 0.0000 0.0000 34513.7201 -155731.2072 298.7879 -190244.9273 -155639.9336 299.5510 -64.2355 -32.0065 561189.1272 5.0164 5.0532 PRESSURE: 7983000 42.2854 -125.257 -208.355 -125.256 8.46474 -15.6156 -208.356 -15.616 -132.372 GPRESSURE: 7983000 73.1825 -232.201 -207.892 -2.21503 -13.0952 -34.0074 -129.303 -41.9828 -48.9184 PRESSAVG: 7983000 -12.8537 0.345092 -17.2676 0.345106 33.1035 7.3554 -17.2676 7.35547 -4.81823 GPRESSAVG: 7983000 -12.461 0.474668 -17.3001 0.88746 32.6509 7.14495 -17.5196 7.48182 -4.66901 TIMING: 7983000 CPU: 20997.1, 0.0025914/step Wall: 20997.1, 0.0025914/step, 1.4519 hours remaining, 210.757812 MB of memory in use. ENERGY: 7983000 649.6924 1877.0505 1863.2515 99.6090 -212934.2038 18353.1631 0.0000 0.0000 34704.8107 -155386.6265 300.4422 -190091.4373 -155291.1927 299.5396 -27.2072 3.7230 564105.5576 5.1439 5.1736 PRESSURE: 7984000 -73.6487 100.856 -65.4066 100.856 52.9215 -179.846 -65.4076 -179.845 138.134 GPRESSURE: 7984000 -30.6937 90.6355 -88.6604 94.5302 60.9428 -190.481 -64.9355 -191.347 191.787 PRESSAVG: 7984000 -9.7333 -15.2519 10.8762 -15.2518 17.6644 -26.8378 10.8762 -26.8378 -0.64456 GPRESSAVG: 7984000 -9.41088 -15.2783 10.9679 -15.2239 17.8274 -26.5321 10.6284 -26.583 -0.959285 TIMING: 7984000 CPU: 20999.7, 0.00259622/step Wall: 20999.7, 0.00259622/step, 1.45388 hours remaining, 210.757812 MB of memory in use. ENERGY: 7984000 650.8361 1892.1015 1861.9276 112.1313 -213145.9919 18301.9122 0.0000 0.0000 34659.9510 -155667.1322 300.0539 -190327.0832 -155569.0383 299.7353 39.1356 74.0120 562600.2637 2.4288 2.4858 LDB: ============= START OF LOAD BALANCING ============== 21003.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21003.8 LDB: =============== DONE WITH MIGRATION ================ 21003.8 LDB: ============= START OF LOAD BALANCING ============== 21004.1 LDB: Largest compute 5797 load 0.023508 is 19.5% of average load 0.120393 LDB: Average compute 0.001355 is 1.1% of average load 0.120393 LDB: TIME 21004.1 LOAD: AVG 0.120393 MAX 0.170084 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.809 MB LDB: TIME 21004.1 LOAD: AVG 0.120393 MAX 0.170084 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: TIME 21004.1 LOAD: AVG 0.120393 MAX 0.170084 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: ============== END OF LOAD BALANCING =============== 21004.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21004.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7985000 WRITING COORDINATES TO RESTART FILE AT STEP 7985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7985000 -515.218 163.571 -32.3301 163.571 -260.81 -232.507 -32.3297 -232.506 28.0255 GPRESSURE: 7985000 -448.906 123.465 32.2226 191.403 -222.654 -266.558 -57.2552 -181.855 34.8039 PRESSAVG: 7985000 -33.6887 -11.8912 2.87318 -11.8912 3.19462 -36.209 2.87319 -36.209 39.2977 GPRESSAVG: 7985000 -33.9458 -11.8695 2.949 -11.9469 3.48953 -36.4665 2.78013 -36.007 39.6205 TIMING: 7985000 CPU: 21004, 0.00433746/step Wall: 21004, 0.00433746/step, 2.42777 hours remaining, 211.535156 MB of memory in use. ENERGY: 7985000 662.0113 1861.9241 1850.3269 104.1909 -212798.3581 17915.4333 0.0000 0.0000 34711.9860 -155692.4855 300.5043 -190404.4715 -155595.1959 299.3137 -249.3342 -212.2519 563202.3439 2.9345 3.0548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7985000 PRESSURE: 7986000 -100.358 -122.404 -97.3516 -122.404 160.459 -5.0566 -97.352 -5.05642 94.6799 GPRESSURE: 7986000 -23.1816 -128.89 -129.318 -144.826 150.55 -60.7883 -88.5345 1.7303 124.088 PRESSAVG: 7986000 -25.9626 3.41655 22.2283 3.41652 21.4186 19.4323 22.2284 19.4323 11.4097 GPRESSAVG: 7986000 -26.0614 3.44037 22.2405 3.68826 21.6449 19.7566 22.4938 19.2251 11.4907 TIMING: 7986000 CPU: 21006.6, 0.00260216/step Wall: 21006.6, 0.00260216/step, 1.45576 hours remaining, 211.535156 MB of memory in use. ENERGY: 7986000 627.4519 1895.7248 1854.3209 108.6958 -212906.2617 18282.7281 0.0000 0.0000 34480.6193 -155656.7209 298.5014 -190137.3402 -155563.8018 299.3229 51.5937 83.8188 563251.0467 2.2886 2.3581 PRESSURE: 7987000 18.2197 -206.015 32.5062 -206.014 -143.669 -143.068 32.505 -143.068 276.38 GPRESSURE: 7987000 62.6984 -161.439 90.1625 -171.17 -135.956 -111.307 -27.4961 -109.188 324.767 PRESSAVG: 7987000 -29.9311 -30.2074 -0.935871 -30.2074 -15.4545 5.16175 -0.935894 5.16176 41.6768 GPRESSAVG: 7987000 -30.1528 -30.3451 -1.35189 -30.4945 -15.505 5.28436 -1.27273 5.26716 41.9006 TIMING: 7987000 CPU: 21009.2, 0.00259372/step Wall: 21009.2, 0.00259372/step, 1.45032 hours remaining, 211.589844 MB of memory in use. ENERGY: 7987000 640.5350 1833.1997 1834.1203 102.0480 -213331.3363 18287.0584 0.0000 0.0000 34577.7284 -156056.6465 299.3421 -190634.3749 -155958.3811 298.3825 50.3102 83.8362 562436.4021 -1.2363 -1.2524 PRESSURE: 7988000 -55.5496 136.895 -52.1113 136.896 -74.1638 0.143727 -52.1115 0.143658 198.946 GPRESSURE: 7988000 8.31785 121.524 -36.9776 139.717 -21.2344 -13.1369 -67.8484 25.8412 190.039 PRESSAVG: 7988000 8.38699 -24.4954 10.9666 -24.4954 -25.2129 18.6536 10.9666 18.6535 20.0754 GPRESSAVG: 7988000 8.87105 -23.9445 11.2012 -24.7004 -25.3884 18.9264 10.9023 18.7425 19.87 TIMING: 7988000 CPU: 21011.8, 0.00260539/step Wall: 21011.8, 0.00260539/step, 1.45612 hours remaining, 211.589844 MB of memory in use. ENERGY: 7988000 665.7077 1857.7458 1838.4056 103.9656 -212937.5734 18176.3256 0.0000 0.0000 34622.3750 -155673.0481 299.7286 -190295.4231 -155581.2646 298.0987 23.0774 59.0408 562071.6050 1.0832 1.1176 LDB: ============= START OF LOAD BALANCING ============== 21016 LDB: ============== END OF LOAD BALANCING =============== 21016 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21016 LDB: ============= START OF LOAD BALANCING ============== 21016.2 LDB: Largest compute 5797 load 0.024212 is 20.1% of average load 0.120433 LDB: Average compute 0.001353 is 1.1% of average load 0.120433 LDB: TIME 21016.2 LOAD: AVG 0.120433 MAX 0.16726 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 21016.2 LOAD: AVG 0.120433 MAX 0.16726 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 21016.2 LOAD: AVG 0.120433 MAX 0.16726 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 21016.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21016.2 PRESSURE: 7989000 -1.97842 -45.6165 -87.6497 -45.6153 197.214 -149.911 -87.6502 -149.911 149.319 GPRESSURE: 7989000 60.7287 -96.2803 -87.7602 -35.3595 221.084 -148.458 -112.421 -141.273 161.147 PRESSAVG: 7989000 -13.7648 -13.1351 8.83746 -13.1351 19.7616 21.0544 8.83743 21.0544 4.2185 GPRESSAVG: 7989000 -13.798 -13.085 9.02102 -13.4442 20.0115 20.4269 8.78076 21.3365 3.94125 TIMING: 7989000 CPU: 21014.4, 0.00260519/step Wall: 21014.4, 0.00260519/step, 1.45529 hours remaining, 212.566406 MB of memory in use. ENERGY: 7989000 626.6183 1868.9234 1833.5254 97.0284 -213368.4878 18446.1860 0.0000 0.0000 34507.9239 -155988.2824 298.7377 -190496.2063 -155893.7691 298.9524 114.8517 147.6531 561241.3702 3.4051 3.3849 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7990000 WRITING COORDINATES TO RESTART FILE AT STEP 7990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7990000 123.544 33.8561 19.9439 33.8546 -37.8481 20.7138 19.9438 20.7134 126.169 GPRESSURE: 7990000 151.505 64.8446 4.0843 -58.3233 54.1225 78.4057 65.7379 -22.82 104.495 PRESSAVG: 7990000 13.0237 1.89298 0.757261 1.893 2.25955 -1.11451 0.757284 -1.11447 -10.9338 GPRESSAVG: 7990000 13.0652 1.62049 0.258746 1.90215 2.1542 -0.757867 0.383595 -0.799325 -10.9125 TIMING: 7990000 CPU: 21017.1, 0.00267423/step Wall: 21017.1, 0.00267423/step, 1.49311 hours remaining, 212.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7990000 616.4863 1917.9660 1856.6938 118.2668 -213205.4594 18297.5977 0.0000 0.0000 34469.2193 -155929.2295 298.4027 -190398.4488 -155837.0033 299.2267 70.6215 103.3744 560338.3584 1.4498 1.4356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7990000 PRESSURE: 7991000 61.8349 -101.927 17.5624 -101.927 -19.9429 -0.346753 17.5622 -0.346999 -172.722 GPRESSURE: 7991000 120.45 -186.881 35.0684 -2.80628 -19.2603 -56.4485 3.47463 -60.1395 -130.661 PRESSAVG: 7991000 -0.233819 -36.6563 29.3883 -36.6563 12.8125 -8.20845 29.3883 -8.20842 -12.9004 GPRESSAVG: 7991000 -0.362395 -36.2959 29.6101 -36.3322 12.7018 -8.20722 29.6236 -8.83133 -12.6812 TIMING: 7991000 CPU: 21019.7, 0.00259009/step Wall: 21019.7, 0.00259009/step, 1.44541 hours remaining, 212.636719 MB of memory in use. ENERGY: 7991000 618.3997 1886.4898 1840.8943 104.7306 -213004.3580 18264.0751 0.0000 0.0000 34622.4418 -155667.3266 299.7291 -190289.7684 -155571.1043 298.7754 -43.6098 -9.8239 562570.4889 -0.1072 -0.1139 PRESSURE: 7992000 77.3529 -2.58835 77.244 -2.58928 71.6479 22.6807 77.2443 22.6798 66.4324 GPRESSURE: 7992000 67.3995 -28.9355 28.611 16.0768 146.706 108.401 87.6375 14.7426 104.655 PRESSAVG: 7992000 -33.7461 8.16869 -7.19939 8.16871 27.6286 5.27034 -7.19945 5.27034 13.6855 GPRESSAVG: 7992000 -33.6905 8.27304 -7.62801 8.03839 27.3764 5.39801 -7.08289 4.9659 13.8489 TIMING: 7992000 CPU: 21022.3, 0.00259227/step Wall: 21022.3, 0.00259227/step, 1.44591 hours remaining, 212.636719 MB of memory in use. ENERGY: 7992000 629.6496 1862.8889 1869.0644 113.3417 -213435.6145 18434.3643 0.0000 0.0000 34150.2826 -156376.0228 295.6416 -190526.3054 -156275.9237 298.5378 71.8110 106.2535 562512.5243 2.5227 2.5116 LDB: ============= START OF LOAD BALANCING ============== 21026.4 LDB: ============== END OF LOAD BALANCING =============== 21026.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21026.4 LDB: ============= START OF LOAD BALANCING ============== 21026.7 LDB: Largest compute 5797 load 0.023871 is 19.8% of average load 0.120385 LDB: Average compute 0.001354 is 1.1% of average load 0.120385 LDB: TIME 21026.7 LOAD: AVG 0.120385 MAX 0.170421 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21026.7 LOAD: AVG 0.120385 MAX 0.170421 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: TIME 21026.7 LOAD: AVG 0.120385 MAX 0.170421 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21026.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21026.7 PRESSURE: 7993000 183.286 2.6644 15.6811 2.66437 -119.386 -3.47978 15.6808 -3.48176 -256.999 GPRESSURE: 7993000 234.962 86.5273 42.073 -18.8496 -135.109 60.0711 0.348927 -13.6494 -183.169 PRESSAVG: 7993000 6.16916 5.53587 18.1656 5.5359 2.91093 -7.35607 18.1655 -7.35611 -0.878115 GPRESSAVG: 7993000 6.11511 5.36956 18.5546 5.52813 2.89757 -7.29179 18.2957 -7.04548 -0.832349 TIMING: 7993000 CPU: 21024.9, 0.00260915/step Wall: 21024.9, 0.00260915/step, 1.4546 hours remaining, 213.078125 MB of memory in use. ENERGY: 7993000 638.2872 1877.6452 1816.1870 105.9388 -213256.4505 18174.7538 0.0000 0.0000 34641.3708 -156002.2678 299.8930 -190643.6385 -155906.0366 297.8830 -64.3664 -27.7719 562272.7221 2.7340 2.7268 PRESSURE: 7994000 -115.69 -46.7985 8.87355 -46.8003 -180.31 -131.135 8.87264 -131.133 -245.595 GPRESSURE: 7994000 -111.58 -52.5086 -51.9131 19.5851 -147.346 -150.266 -25.6477 -34.1227 -180.885 PRESSAVG: 7994000 -3.46404 -16.2451 -3.5481 -16.2451 5.23309 -15.5724 -3.54807 -15.5724 -10.2589 GPRESSAVG: 7994000 -3.4014 -16.4803 -3.92408 -16.0548 5.55262 -15.7007 -3.40562 -15.7252 -10.4212 TIMING: 7994000 CPU: 21027.5, 0.00258804/step Wall: 21027.5, 0.00258804/step, 1.44211 hours remaining, 213.277344 MB of memory in use. ENERGY: 7994000 677.2499 1807.1750 1856.5029 117.3751 -212510.6391 17843.9605 0.0000 0.0000 34494.5763 -155713.7994 298.6222 -190208.3757 -155616.3313 299.6400 -180.5319 -146.6035 563006.1629 -2.8300 -2.7567 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7995000 WRITING COORDINATES TO RESTART FILE AT STEP 7995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7995000 209.488 -68.1674 1.37651 -68.1678 76.4414 35.6902 1.37762 35.6888 92.2775 GPRESSURE: 7995000 238.166 -86.9586 -33.5286 -88.1977 143.851 84.2352 3.7472 -25.6812 103.7 PRESSAVG: 7995000 -19.2015 -21.3703 -12.1766 -21.3703 -16.6976 3.92311 -12.1766 3.92319 34.3033 GPRESSAVG: 7995000 -19.2397 -21.5449 -12.077 -21.2927 -16.7491 3.85767 -12.3139 3.77295 34.259 TIMING: 7995000 CPU: 21030.1, 0.0026211/step Wall: 21030.1, 0.0026211/step, 1.45981 hours remaining, 213.347656 MB of memory in use. ENERGY: 7995000 636.3870 1841.9260 1835.7089 118.8473 -212641.5571 18159.2699 0.0000 0.0000 34546.3986 -155503.0193 299.0708 -190049.4179 -155417.0850 299.6600 126.0689 161.9060 562569.4249 -0.5319 -0.5766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7995000 PRESSURE: 7996000 71.3005 93.8366 61.6663 93.8361 -201.117 -28.1564 61.667 -28.1562 145.177 GPRESSURE: 7996000 86.0972 123.888 -10.987 95.7248 -211.048 -25.4052 46.9893 35.3687 249.77 PRESSAVG: 7996000 13.0523 -14.2394 -14.7358 -14.2394 -3.35938 15.8484 -14.7358 15.8485 -11.9151 GPRESSAVG: 7996000 13.1403 -14.2984 -14.4277 -14.4202 -3.28689 15.7048 -15.1432 16.0898 -11.8591 TIMING: 7996000 CPU: 21032.7, 0.00259348/step Wall: 21032.7, 0.00259348/step, 1.44371 hours remaining, 213.347656 MB of memory in use. ENERGY: 7996000 667.2145 1917.5641 1866.8901 98.3207 -212839.0345 18087.5428 0.0000 0.0000 34749.8334 -155451.6690 300.8320 -190201.5023 -155358.1121 300.1535 5.1203 41.6063 561259.8761 -0.7408 -0.6685 LDB: ============= START OF LOAD BALANCING ============== 21036.8 LDB: ============== END OF LOAD BALANCING =============== 21036.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21036.8 LDB: ============= START OF LOAD BALANCING ============== 21037.1 LDB: Largest compute 5797 load 0.024294 is 20.2% of average load 0.120331 LDB: Average compute 0.001352 is 1.1% of average load 0.120331 LDB: TIME 21037.1 LOAD: AVG 0.120331 MAX 0.168165 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.363 MB LDB: TIME 21037.1 LOAD: AVG 0.120331 MAX 0.168165 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: TIME 21037.1 LOAD: AVG 0.120331 MAX 0.168165 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: ============== END OF LOAD BALANCING =============== 21037.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21037.1 PRESSURE: 7997000 -42.9958 62.3017 -85.1655 62.3019 -183.588 -170.578 -85.1664 -170.578 78.2688 GPRESSURE: 7997000 -58.8051 148.691 -103.125 -12.739 -111.424 -199.258 -24.2042 -187.818 123.804 PRESSAVG: 7997000 -12.7962 -37.7033 15.7018 -37.7032 -4.68229 -20.7108 15.7017 -20.7108 31.1685 GPRESSAVG: 7997000 -12.8781 -37.5553 15.6344 -37.3771 -4.74776 -20.8316 15.5918 -20.8806 31.3429 TIMING: 7997000 CPU: 21035.3, 0.0026018/step Wall: 21035.3, 0.0026018/step, 1.44761 hours remaining, 212.109375 MB of memory in use. ENERGY: 7997000 659.6429 1899.2658 1856.2775 106.3833 -212603.3975 17965.2879 0.0000 0.0000 34596.8401 -155519.7000 299.5075 -190116.5400 -155422.7688 299.7326 -49.4383 -15.4753 561513.8786 4.5633 4.5723 PRESSURE: 7998000 187.432 160.334 -17.9572 160.334 -143.012 -77.8311 -17.9562 -77.8308 -19.0907 GPRESSURE: 7998000 167.843 193.344 29.7903 63.9577 -81.3601 -59.426 -106.972 -32.6323 36.584 PRESSAVG: 7998000 33.1271 -6.34544 2.42612 -6.34544 -12.5704 19.6828 2.42612 19.6827 -30.7814 GPRESSAVG: 7998000 33.321 -6.07019 2.59406 -6.24829 -12.6762 19.6244 2.63802 19.8625 -31.0512 TIMING: 7998000 CPU: 21037.9, 0.00259612/step Wall: 21037.9, 0.00259612/step, 1.44373 hours remaining, 212.367188 MB of memory in use. ENERGY: 7998000 642.8112 1903.7382 1851.2041 109.2985 -212581.2632 18120.9212 0.0000 0.0000 34517.7241 -155435.5658 298.8226 -189953.2899 -155349.4948 299.7196 8.4431 41.0224 562392.1205 -3.4082 -3.4688 PRESSURE: 7999000 -322.508 -88.8794 -92.5716 -88.8777 -288.925 11.6061 -92.572 11.6057 -166.159 GPRESSURE: 7999000 -293.867 -96.7642 -125.117 -62.585 -269.495 1.09219 -83.7123 -17.9393 -121.084 PRESSAVG: 7999000 4.67309 29.5998 7.25912 29.5998 8.53058 2.07898 7.25915 2.07904 -22.1604 GPRESSAVG: 7999000 4.39456 29.3427 6.79643 29.5864 8.67433 2.1168 7.51172 1.79826 -21.9414 TIMING: 7999000 CPU: 21040.5, 0.00259011/step Wall: 21040.5, 0.00259011/step, 1.43967 hours remaining, 212.367188 MB of memory in use. ENERGY: 7999000 639.3953 1874.9209 1846.6766 109.5122 -212583.9044 17917.1614 0.0000 0.0000 34508.4303 -155687.8077 298.7421 -190196.2380 -155594.1848 299.7889 -259.1974 -228.1485 562271.6819 -2.9856 -2.9575 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8000000 WRITING COORDINATES TO RESTART FILE AT STEP 8000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8000000 -161.838 -5.00184 30.3004 -5.00125 -33.2046 -157.974 30.3007 -157.974 -227.959 GPRESSURE: 8000000 -161.994 -22.6825 27.4725 65.5736 -11.4248 -101.534 4.9231 -171.016 -159.003 PRESSAVG: 8000000 -31.2623 20.7745 0.900303 20.7745 2.9608 21.2357 0.900288 21.2356 23.315 GPRESSAVG: 8000000 -31.4832 20.7997 0.606305 20.4836 2.92817 21.5324 0.671641 21.2027 23.2948 TIMING: 8000000 CPU: 21043.1, 0.00260509/step Wall: 21043.1, 0.00260509/step, 1.44727 hours remaining, 212.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000000 652.2414 1897.2440 1823.8756 105.5009 -213039.4188 18038.9727 0.0000 0.0000 34624.3843 -155897.1999 299.7460 -190521.5842 -155803.0009 298.9456 -141.0004 -110.8073 563192.5928 -1.6622 -1.7534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000000 LDB: ============= START OF LOAD BALANCING ============== 21047.2 LDB: ============== END OF LOAD BALANCING =============== 21047.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21047.2 LDB: ============= START OF LOAD BALANCING ============== 21047.5 LDB: Largest compute 5797 load 0.024941 is 20.7% of average load 0.120373 LDB: Average compute 0.001358 is 1.1% of average load 0.120373 LDB: TIME 21047.5 LOAD: AVG 0.120373 MAX 0.167491 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 21047.5 LOAD: AVG 0.120373 MAX 0.167491 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: TIME 21047.5 LOAD: AVG 0.120373 MAX 0.167491 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21047.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21047.5 PRESSURE: 8001000 -156.986 -44.0258 4.5443 -44.0263 -121.72 -10.5228 4.545 -10.5239 -414.581 GPRESSURE: 8001000 -175.764 2.08429 78.7938 -48.1191 -134.274 -65.569 -127.412 -56.4148 -290.671 PRESSAVG: 8001000 37.1951 -6.53203 -16.0037 -6.532 -54.0868 16.9106 -16.0037 16.9106 16.4192 GPRESSAVG: 8001000 36.9104 -6.79503 -15.6851 -6.08028 -54.001 16.7716 -16.2969 17.0021 16.3726 TIMING: 8001000 CPU: 21045.7, 0.00261231/step Wall: 21045.7, 0.00261231/step, 1.45056 hours remaining, 210.042969 MB of memory in use. ENERGY: 8001000 629.0287 1915.8702 1831.0150 100.9927 -212710.6933 17829.2035 0.0000 0.0000 34422.6376 -155981.9456 297.9994 -190404.5832 -155880.1425 298.6493 -231.0954 -200.2363 562805.4430 -0.1575 -0.2393 PRESSURE: 8002000 66.8666 -142.686 -124.974 -142.686 -79.7465 195.154 -124.974 195.155 -69.4963 GPRESSURE: 8002000 84.467 -159.267 -113.906 -101.353 -40.1945 191.175 -135.411 139.581 -41.2386 PRESSAVG: 8002000 24.2505 -1.58821 14.799 -1.58824 -47.2219 28.7966 14.799 28.7966 13.9619 GPRESSAVG: 8002000 24.5169 -1.73914 14.8699 -1.47403 -47.1315 28.8859 14.6799 28.8234 13.8592 TIMING: 8002000 CPU: 21048.3, 0.00259382/step Wall: 21048.3, 0.00259382/step, 1.43957 hours remaining, 210.042969 MB of memory in use. ENERGY: 8002000 638.1568 1941.2679 1849.4039 117.4070 -213366.4791 18209.9164 0.0000 0.0000 34497.0141 -156113.3130 298.6433 -190610.3271 -156024.8574 298.7730 -27.4587 1.0113 562670.9729 -3.0032 -2.9185 PRESSURE: 8003000 -281.41 -9.42982 -68.7598 -9.42996 11.2486 28.2398 -68.7603 28.2397 0.176764 GPRESSURE: 8003000 -236.441 -28.0567 -85.4085 45.1092 45.6824 18.6613 23.7497 96.1615 5.4196 PRESSAVG: 8003000 -10.2358 -39.5825 -21.4434 -39.5825 9.30168 20.7215 -21.4434 20.7215 -18.1754 GPRESSAVG: 8003000 -10.1912 -40.0722 -21.2279 -39.3209 9.31574 20.3799 -21.1068 21.1256 -18.3324 TIMING: 8003000 CPU: 21050.9, 0.00259224/step Wall: 21050.9, 0.00259224/step, 1.43797 hours remaining, 210.042969 MB of memory in use. ENERGY: 8003000 681.1489 1947.9628 1878.5579 125.9797 -212954.3682 18140.4262 0.0000 0.0000 34381.1686 -155799.1241 297.6404 -190180.2927 -155711.0918 298.5143 -89.9948 -61.7797 561997.7514 -6.3698 -6.4026 PRESSURE: 8004000 45.4273 -67.0464 198.841 -67.0461 -118.836 118.052 198.841 118.051 -162.808 GPRESSURE: 8004000 110.525 -41.4259 171.314 -56.6655 -119.245 153.255 170.614 91.819 -120.307 PRESSAVG: 8004000 -19.1645 -18.3001 -16.8142 -18.3001 -5.24 18.2595 -16.8143 18.2595 12.6095 GPRESSAVG: 8004000 -18.9832 -17.8215 -16.9632 -18.6585 -5.1876 18.9828 -17.0459 17.6129 12.4187 TIMING: 8004000 CPU: 21053.5, 0.00259494/step Wall: 21053.5, 0.00259494/step, 1.43875 hours remaining, 210.042969 MB of memory in use. ENERGY: 8004000 651.7288 1894.6334 1835.8383 115.9188 -213189.3348 18063.8497 0.0000 0.0000 34636.9754 -155990.3904 299.8550 -190627.3657 -155902.3044 298.5233 -78.7389 -43.0091 560656.1566 -3.9317 -3.9174 LDB: ============= START OF LOAD BALANCING ============== 21057.6 LDB: ============== END OF LOAD BALANCING =============== 21057.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21057.6 LDB: ============= START OF LOAD BALANCING ============== 21057.9 LDB: Largest compute 5797 load 0.024722 is 20.5% of average load 0.120371 LDB: Average compute 0.001362 is 1.1% of average load 0.120371 LDB: TIME 21057.9 LOAD: AVG 0.120371 MAX 0.165864 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 21057.9 LOAD: AVG 0.120371 MAX 0.165864 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 21057.9 LOAD: AVG 0.120371 MAX 0.165864 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21057.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21057.9 PRESSURE: 8005000 -110.761 80.3808 -126.651 80.381 -542.267 48.6157 -126.651 48.6153 -135.092 GPRESSURE: 8005000 -84.6526 64.3704 -161.683 71.6269 -507.641 -41.8845 -111.932 27.9964 -103.246 PRESSAVG: 8005000 26.1735 -33.734 18.9741 -33.734 -10.5197 5.98205 18.9741 5.98204 -27.1409 GPRESSAVG: 8005000 26.0868 -33.818 18.7651 -33.8336 -10.9727 5.56962 19.0141 6.37132 -26.673 TIMING: 8005000 CPU: 21056.1, 0.00261321/step Wall: 21056.1, 0.00261321/step, 1.44815 hours remaining, 211.597656 MB of memory in use. ENERGY: 8005000 672.2615 1937.2669 1857.0203 114.1180 -212673.6055 17761.8913 0.0000 0.0000 34678.3984 -155652.6490 300.2136 -190331.0474 -155559.5189 299.4014 -262.7067 -231.8463 562086.4534 -3.8290 -3.8530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8005000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8005000 WRITING COORDINATES TO RESTART FILE AT STEP 8005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8006000 421.376 96.5673 50.7649 96.5678 179.132 -129.256 50.7639 -129.257 9.44138 GPRESSURE: 8006000 453.917 87.8127 107.219 182.761 183.088 -137.648 22.9803 -97.4713 66.0058 PRESSAVG: 8006000 -5.27529 40.0177 -27.683 40.0178 -23.4426 3.60392 -27.683 3.6039 27.6278 GPRESSAVG: 8006000 -5.33557 40.0781 -27.4335 40.4201 -23.2149 3.45085 -27.6811 3.7252 27.5084 TIMING: 8006000 CPU: 21058.8, 0.00265847/step Wall: 21058.8, 0.00265847/step, 1.4725 hours remaining, 211.722656 MB of memory in use. ENERGY: 8006000 650.8286 1880.4658 1865.7324 97.3384 -212881.1946 18255.1020 0.0000 0.0000 34478.5922 -155653.1351 298.4838 -190131.7273 -155555.9158 299.5655 203.3164 234.3371 561331.0559 -0.3634 -0.3474 PRESSURE: 8007000 156.257 -95.0636 -69.7982 -95.0628 157.527 -19.4103 -69.7986 -19.4103 -4.93309 GPRESSURE: 8007000 185.808 -18.2955 -55.0346 -6.49323 217.649 -90.5893 -120.511 117.763 6.43423 PRESSAVG: 8007000 -51.2633 14.5964 13.9201 14.5964 -15.5212 -20.9945 13.9201 -20.9945 67.7187 GPRESSAVG: 8007000 -51.2143 14.5577 13.8681 14.4696 -15.4533 -20.3282 14.0117 -21.2712 67.3392 TIMING: 8007000 CPU: 21061.4, 0.00259956/step Wall: 21061.4, 0.00259956/step, 1.43915 hours remaining, 211.722656 MB of memory in use. ENERGY: 8007000 627.6548 1917.4055 1865.4990 109.0775 -212576.5183 18163.7434 0.0000 0.0000 34448.5646 -155444.5735 298.2239 -189893.1381 -155356.7563 299.6946 102.9505 136.6303 562684.0370 0.3114 0.2239 PRESSURE: 8008000 240.176 60.4592 48.1361 60.4587 139.826 -25.6394 48.1354 -25.6403 29.9396 GPRESSURE: 8008000 251.305 40.5581 124.031 56.2735 189.464 -12.7889 -10.6271 -78.3034 64.4569 PRESSAVG: 8008000 -0.117635 -10.277 7.6854 -10.2771 9.0701 24.2032 7.68542 24.2032 -6.75613 GPRESSAVG: 8008000 -0.229415 -10.2138 7.59384 -10.3643 8.91197 24.2789 7.12373 24.0619 -6.66094 TIMING: 8008000 CPU: 21064, 0.00259609/step Wall: 21064, 0.00259609/step, 1.4365 hours remaining, 211.722656 MB of memory in use. ENERGY: 8008000 590.3897 1878.1332 1856.0279 98.1018 -212733.6985 18293.6809 0.0000 0.0000 34627.1443 -155390.2207 299.7698 -190017.3650 -155297.5034 299.6029 136.6472 168.4086 562559.5154 0.7321 0.6739 LDB: ============= START OF LOAD BALANCING ============== 21068.1 LDB: ============== END OF LOAD BALANCING =============== 21068.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21068.1 LDB: ============= START OF LOAD BALANCING ============== 21068.4 LDB: Largest compute 5797 load 0.025516 is 21.2% of average load 0.120272 LDB: Average compute 0.001369 is 1.1% of average load 0.120272 LDB: TIME 21068.4 LOAD: AVG 0.120272 MAX 0.167041 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 21068.4 LOAD: AVG 0.120272 MAX 0.167041 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 21068.4 LOAD: AVG 0.120272 MAX 0.167041 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21068.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21068.4 PRESSURE: 8009000 -53.8049 42.235 -45.0803 42.2335 -48.2842 222.65 -45.0795 222.65 -83.0059 GPRESSURE: 8009000 -41.2805 8.35415 -128.481 100.495 28.075 138.966 -17.4574 267.208 -62.5999 PRESSAVG: 8009000 -3.15606 13.81 44.4172 13.81 24.7577 7.39083 44.4172 7.39083 -20.9052 GPRESSAVG: 8009000 -3.26537 13.5445 44.1525 13.7559 24.5453 7.32107 44.7393 7.44142 -20.8277 TIMING: 8009000 CPU: 21066.6, 0.00261068/step Wall: 21066.6, 0.00261068/step, 1.44385 hours remaining, 210.246094 MB of memory in use. ENERGY: 8009000 635.5117 1840.9385 1858.8438 105.4645 -212436.1907 17962.2541 0.0000 0.0000 34491.8649 -155541.3133 298.5987 -190033.1782 -155443.9806 299.6105 -61.6984 -25.2685 562480.4189 0.2322 0.1507 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8010000 WRITING COORDINATES TO RESTART FILE AT STEP 8010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8010000 -144.242 -215.208 -18.1095 -215.206 -140.118 289.187 -18.1084 289.185 -282.68 GPRESSURE: 8010000 -120.238 -232.199 -43.1271 -145.188 -40.0899 285.065 -14.335 311.055 -305.221 PRESSAVG: 8010000 0.375144 11.7429 14.8447 11.7429 -11.4916 -19.9049 14.8447 -19.9049 6.95265 GPRESSAVG: 8010000 0.732233 12.0972 14.8484 11.9955 -11.4651 -20.0338 14.968 -20.0772 6.40354 TIMING: 8010000 CPU: 21069.2, 0.00263583/step Wall: 21069.2, 0.00263583/step, 1.45703 hours remaining, 210.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8010000 644.3178 1872.3486 1843.3899 98.6759 -212367.5973 17700.3705 0.0000 0.0000 34517.2847 -155691.2099 298.8188 -190208.4946 -155606.5905 299.1655 -189.0131 -155.1828 562720.3497 -1.3879 -1.4431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8010000 PRESSURE: 8011000 -3.00996 -126.896 -52.2444 -126.896 -296.33 -125.163 -52.2446 -125.164 -0.69936 GPRESSURE: 8011000 -5.49865 -127.396 -7.82282 -89.828 -233.585 -157.371 -55.6777 -178.035 22.9859 PRESSAVG: 8011000 2.22322 8.59132 25.1744 8.59131 -16.3263 -19.9244 25.1744 -19.9244 -2.4752 GPRESSAVG: 8011000 1.84091 8.03083 25.3705 8.69807 -16.2389 -20.0309 24.9092 -20.0332 -2.23722 TIMING: 8011000 CPU: 21071.8, 0.00260686/step Wall: 21071.8, 0.00260686/step, 1.44029 hours remaining, 210.574219 MB of memory in use. ENERGY: 8011000 653.7811 1896.2412 1857.0713 111.1054 -212504.5212 17919.9965 0.0000 0.0000 34444.8386 -155621.4871 298.1916 -190066.3257 -155521.6817 298.9381 -100.0130 -72.0326 562165.1748 -5.5261 -5.5451 PRESSURE: 8012000 -140.605 -79.0886 81.9613 -79.0894 -162.936 -27.8731 81.9607 -27.8727 10.2454 GPRESSURE: 8012000 -152.93 -170.894 66.9034 -29.8619 -111.182 0.122605 109.953 -80.5326 62.4846 PRESSAVG: 8012000 -4.22121 -7.44257 15.0518 -7.44254 -6.52363 -32.5146 15.0518 -32.5146 0.904764 GPRESSAVG: 8012000 -3.84064 -7.20207 14.4253 -7.45884 -6.86015 -32.8635 15.0014 -32.3215 0.99434 TIMING: 8012000 CPU: 21074.4, 0.00259593/step Wall: 21074.4, 0.00259593/step, 1.43353 hours remaining, 210.574219 MB of memory in use. ENERGY: 8012000 668.0503 1894.9258 1858.6940 122.3475 -213036.3325 18044.6103 0.0000 0.0000 34590.6543 -155857.0501 299.4540 -190447.7044 -155771.3156 299.1153 -97.7651 -67.2093 561227.5609 -3.2800 -3.2355 LDB: ============= START OF LOAD BALANCING ============== 21078.5 LDB: ============== END OF LOAD BALANCING =============== 21078.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21078.6 LDB: ============= START OF LOAD BALANCING ============== 21078.8 LDB: Largest compute 5797 load 0.025427 is 21.1% of average load 0.120285 LDB: Average compute 0.001369 is 1.1% of average load 0.120285 LDB: TIME 21078.8 LOAD: AVG 0.120285 MAX 0.167232 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21078.8 LOAD: AVG 0.120285 MAX 0.167232 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 21078.8 LOAD: AVG 0.120285 MAX 0.167232 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: ============== END OF LOAD BALANCING =============== 21078.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21078.8 PRESSURE: 8013000 -29.2132 46.051 88.4973 46.0503 50.549 120.346 88.4981 120.347 200.146 GPRESSURE: 8013000 34.0249 106.362 140.502 -83.794 86.7786 88.5022 83.0692 47.7889 193.427 PRESSAVG: 8013000 11.0536 -10.6272 1.65181 -10.6272 -13.0156 10.4813 1.65182 10.4813 -7.59901 GPRESSAVG: 8013000 10.7649 -10.5825 1.73669 -11.2178 -12.5963 11.0662 1.56102 10.2621 -7.38732 TIMING: 8013000 CPU: 21077, 0.0026144/step Wall: 21077, 0.0026144/step, 1.443 hours remaining, 211.468750 MB of memory in use. ENERGY: 8013000 634.6289 1881.0666 1853.3452 110.1492 -212924.7708 18199.1681 0.0000 0.0000 34663.6175 -155582.7954 300.0856 -190246.4129 -155484.2782 299.6606 73.8274 104.7434 561021.0674 -3.1870 -3.0729 PRESSURE: 8014000 -126.535 -55.4031 -31.0368 -55.4032 -260.407 -141.806 -31.0374 -141.806 -262.634 GPRESSURE: 8014000 -47.0263 -90.7639 13.8057 -0.496418 -242.537 -127.396 -45.8173 -112.1 -258.273 PRESSAVG: 8014000 6.53467 -21.4594 19.2488 -21.4594 -10.6947 -6.64883 19.2488 -6.64881 5.93154 GPRESSAVG: 8014000 6.57943 -21.5684 19.1695 -21.2797 -10.8601 -6.92854 19.5217 -6.23208 5.69895 TIMING: 8014000 CPU: 21079.6, 0.00259879/step Wall: 21079.6, 0.00259879/step, 1.43366 hours remaining, 211.667969 MB of memory in use. ENERGY: 8014000 650.9367 1899.9318 1835.7050 106.6385 -212600.7856 17865.0794 0.0000 0.0000 34400.2238 -155842.2704 297.8054 -190242.4942 -155747.0826 299.3168 -216.5253 -182.6122 563418.9731 0.5905 0.4728 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8015000 WRITING COORDINATES TO RESTART FILE AT STEP 8015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8015000 -113.525 110.118 -28.8516 110.118 -18.7754 -60.2416 -28.8508 -60.2399 -235.524 GPRESSURE: 8015000 -86.694 28.6405 18.8836 69.6231 17.4157 -110.764 28.0442 21.2774 -199.979 PRESSAVG: 8015000 32.8183 18.9295 -13.124 18.9295 -18.5757 -18.0898 -13.1241 -18.0898 -5.47553 GPRESSAVG: 8015000 32.9274 18.6114 -13.0672 19.5081 -18.6322 -18.1408 -13.0641 -17.519 -5.59614 TIMING: 8015000 CPU: 21082.2, 0.00261597/step Wall: 21082.2, 0.00261597/step, 1.44242 hours remaining, 211.792969 MB of memory in use. ENERGY: 8015000 616.7832 1902.7023 1846.9072 116.8506 -212574.2929 17960.6311 0.0000 0.0000 34500.6196 -155629.7987 298.6745 -190130.4183 -155534.9892 299.5647 -122.6083 -89.7525 562766.2116 2.9224 2.8997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8015000 WRITING VELOCITIES TO RESTART FILE AT STEP 8015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8016000 -354.84 179.4 42.7866 179.4 96.6549 66.224 42.7861 66.2249 69.5745 GPRESSURE: 8016000 -326.417 164.514 15.3316 264.613 125.976 34.5265 50.102 66.9574 116.965 PRESSAVG: 8016000 2.40667 -8.38825 -10.6125 -8.38825 15.4939 -3.33902 -10.6125 -3.33897 -17.9871 GPRESSAVG: 8016000 2.3683 -8.32481 -10.5525 -8.78714 15.3454 -3.30959 -10.8784 -3.71698 -17.6828 TIMING: 8016000 CPU: 21084.8, 0.00260393/step Wall: 21084.8, 0.00260393/step, 1.43505 hours remaining, 211.792969 MB of memory in use. ENERGY: 8016000 603.1847 1881.5131 1823.9192 115.6504 -212310.4099 17771.6381 0.0000 0.0000 34459.0737 -155655.4307 298.3148 -190114.5044 -155563.6361 299.2560 -62.8702 -27.8250 562282.7844 -0.0289 0.0103 LDB: ============= START OF LOAD BALANCING ============== 21089 LDB: ============== END OF LOAD BALANCING =============== 21089 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21089 LDB: ============= START OF LOAD BALANCING ============== 21089.2 LDB: Largest compute 5797 load 0.024959 is 20.7% of average load 0.120399 LDB: Average compute 0.001366 is 1.1% of average load 0.120399 LDB: TIME 21089.2 LOAD: AVG 0.120399 MAX 0.16774 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.238 MB LDB: TIME 21089.2 LOAD: AVG 0.120399 MAX 0.16774 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 21089.2 LOAD: AVG 0.120399 MAX 0.16774 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: ============== END OF LOAD BALANCING =============== 21089.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21089.3 PRESSURE: 8017000 -0.161715 83.3582 -186.558 83.3577 119.246 -85.9476 -186.56 -85.9473 40.3208 GPRESSURE: 8017000 29.9442 62.4057 -223.898 120.482 206.666 -99.2928 -117.597 -37.8903 16.9635 PRESSAVG: 8017000 -15.2763 -20.1732 -8.63039 -20.1732 3.23576 -16.0044 -8.63039 -16.0045 13.0765 GPRESSAVG: 8017000 -15.4478 -19.7768 -8.68747 -20.3763 3.32525 -16.5267 -8.51055 -15.7023 13.0433 TIMING: 8017000 CPU: 21087.4, 0.00260816/step Wall: 21087.4, 0.00260816/step, 1.43666 hours remaining, 212.480469 MB of memory in use. ENERGY: 8017000 638.6703 1825.2332 1863.3897 122.1176 -212793.7592 18057.0601 0.0000 0.0000 34448.1231 -155839.1651 298.2200 -190287.2882 -155748.3777 299.5117 53.1349 84.5244 561038.0966 0.3453 0.3069 PRESSURE: 8018000 -43.8455 206.898 -135.73 206.898 -50.1788 -19.4721 -135.73 -19.4707 250.695 GPRESSURE: 8018000 -11.7013 208.962 -59.2461 149.324 2.7107 -26.6279 -139.872 -30.6221 260.914 PRESSAVG: 8018000 10.9868 -5.42635 -24.5438 -5.4264 -31.7435 3.17964 -24.5438 3.17968 21.3052 GPRESSAVG: 8018000 10.5923 -5.30296 -24.4593 -5.88859 -31.6391 3.58282 -24.8602 2.98344 21.6962 TIMING: 8018000 CPU: 21090, 0.00260154/step Wall: 21090, 0.00260154/step, 1.43229 hours remaining, 212.941406 MB of memory in use. ENERGY: 8018000 654.5421 1895.9633 1846.6661 97.4786 -212938.9024 18164.0194 0.0000 0.0000 34650.3932 -155629.8398 299.9711 -190280.2330 -155531.1928 299.4662 52.2235 83.9745 561596.8263 0.1828 0.2165 PRESSURE: 8019000 -112.107 127.808 -201.823 127.807 -10.2957 -94.2262 -201.824 -94.2242 -8.89075 GPRESSURE: 8019000 -119.801 113.657 -152.646 111.154 41.3025 3.9452 -172.494 -61.5126 55.7003 PRESSAVG: 8019000 24.4775 -16.3063 -16.6717 -16.3063 -33.3022 -2.29421 -16.6718 -2.29416 20.6155 GPRESSAVG: 8019000 24.6067 -16.0073 -16.9477 -16.1522 -33.4274 -1.90411 -16.2016 -2.36261 20.5908 TIMING: 8019000 CPU: 21092.7, 0.00260453/step Wall: 21092.7, 0.00260453/step, 1.43321 hours remaining, 213.027344 MB of memory in use. ENERGY: 8019000 620.7675 1885.2746 1867.7084 101.8040 -212200.8003 17684.9867 0.0000 0.0000 34620.1924 -155420.0667 299.7097 -190040.2590 -155320.3923 299.6910 -43.7644 -7.5996 560711.7703 3.9303 3.9234 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8020000 WRITING COORDINATES TO RESTART FILE AT STEP 8020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8020000 25.8955 24.7618 23.6104 24.7608 -46.1039 -19.6313 23.6098 -19.6307 -37.9948 GPRESSURE: 8020000 2.91687 37.6489 9.39483 59.9928 8.9188 84.8437 59.3446 -79.5518 35.4535 PRESSAVG: 8020000 -3.0164 2.78622 10.0578 2.78626 4.52658 24.982 10.0578 24.982 -23.119 GPRESSAVG: 8020000 -3.53745 2.1594 9.94715 3.22372 4.91427 24.5687 9.90742 25.2921 -23.1148 TIMING: 8020000 CPU: 21095.3, 0.0026642/step Wall: 21095.3, 0.0026642/step, 1.46531 hours remaining, 213.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8020000 590.8270 1875.8214 1881.3581 114.3790 -212302.6756 17898.1366 0.0000 0.0000 34801.8668 -155140.2868 301.2824 -189942.1536 -155044.7678 300.2202 -19.4011 15.7631 563301.9272 -7.2029 -7.2460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8020000 LDB: ============= START OF LOAD BALANCING ============== 21099.5 LDB: ============== END OF LOAD BALANCING =============== 21099.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21099.5 LDB: ============= START OF LOAD BALANCING ============== 21099.7 LDB: Largest compute 5797 load 0.024370 is 20.3% of average load 0.120321 LDB: Average compute 0.001361 is 1.1% of average load 0.120321 LDB: TIME 21099.7 LOAD: AVG 0.120321 MAX 0.170071 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.754 MB LDB: TIME 21099.7 LOAD: AVG 0.120321 MAX 0.170071 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: TIME 21099.7 LOAD: AVG 0.120321 MAX 0.170071 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21099.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21099.7 PRESSURE: 8021000 143.421 -67.0124 62.5915 -67.0121 258.816 201.347 62.5916 201.346 45.5407 GPRESSURE: 8021000 163.03 6.3237 100.823 -87.302 291.282 196.839 29.8324 178.793 98.7825 PRESSAVG: 8021000 13.8194 -25.9493 17.122 -25.9492 -18.1845 42.2442 17.122 42.2441 7.33765 GPRESSAVG: 8021000 13.8248 -25.6683 17.2651 -25.8788 -18.0206 42.5304 16.6805 41.8433 7.25761 TIMING: 8021000 CPU: 21097.9, 0.00261678/step Wall: 21097.9, 0.00261678/step, 1.4385 hours remaining, 211.781250 MB of memory in use. ENERGY: 8021000 603.7720 1913.4985 1862.9874 111.3046 -213023.3190 18557.8406 0.0000 0.0000 34560.6161 -155413.2999 299.1939 -189973.9159 -155319.3511 300.2269 149.2595 184.3650 563878.9631 0.9908 1.0206 PRESSURE: 8022000 -183.552 -22.5932 153.059 -22.5925 67.531 -19.8076 153.059 -19.8067 -122.726 GPRESSURE: 8022000 -145.778 -15.1688 70.9068 74.0138 91.8675 -23.6963 176.076 -34.4618 -64.8766 PRESSAVG: 8022000 -12.4986 0.0841808 11.6837 0.0841911 27.2552 -1.71327 11.6837 -1.71327 -11.6435 GPRESSAVG: 8022000 -12.5005 -0.067158 11.9349 -0.602976 27.1073 -1.97257 11.4452 -1.55654 -11.7902 TIMING: 8022000 CPU: 21100.5, 0.00260004/step Wall: 21100.5, 0.00260004/step, 1.42858 hours remaining, 211.984375 MB of memory in use. ENERGY: 8022000 642.5743 1881.5340 1854.5316 113.2954 -212807.2882 18038.2879 0.0000 0.0000 34635.2352 -155641.8299 299.8399 -190277.0651 -155544.3476 299.5552 -79.5825 -39.5956 562561.7148 1.0377 0.9389 PRESSURE: 8023000 75.878 12.9113 58.2685 12.9107 -34.9245 142.585 58.2695 142.584 -445.171 GPRESSURE: 8023000 64.2455 -17.923 134.574 3.94628 -1.70909 186.049 -26.9781 87.5815 -360.887 PRESSAVG: 8023000 -15.6444 11.6448 -15.4114 11.6448 10.5093 25.7271 -15.4114 25.7271 20.2253 GPRESSAVG: 8023000 -15.405 11.6378 -15.6562 11.5708 10.0834 25.953 -15.4335 25.6888 20.4954 TIMING: 8023000 CPU: 21103.1, 0.00259605/step Wall: 21103.1, 0.00259605/step, 1.42566 hours remaining, 211.984375 MB of memory in use. ENERGY: 8023000 631.8507 1871.9954 1878.1034 93.6343 -212556.9308 17890.7862 0.0000 0.0000 34517.2658 -155673.2949 298.8186 -190190.5607 -155578.4287 299.5159 -134.7392 -99.4504 561718.6627 5.0301 5.0580 PRESSURE: 8024000 42.0555 -169.423 138.104 -169.423 47.6901 115.187 138.104 115.187 -80.6752 GPRESSURE: 8024000 47.5268 -145.331 118.904 -129.316 94.1452 72.1899 183.518 151.413 -39.959 PRESSAVG: 8024000 3.95352 -30.5108 -2.13341 -30.5108 34.2705 -2.039 -2.13345 -2.03902 -13.841 GPRESSAVG: 8024000 3.92914 -30.2787 -1.82958 -30.2396 34.6329 -1.54732 -2.10529 -2.32355 -14.2756 TIMING: 8024000 CPU: 21105.7, 0.0026007/step Wall: 21105.7, 0.0026007/step, 1.42749 hours remaining, 211.984375 MB of memory in use. ENERGY: 8024000 636.8712 1923.8458 1841.2699 114.6590 -212654.5890 18058.9736 0.0000 0.0000 34531.5409 -155547.4285 298.9422 -190078.9695 -155451.1269 299.8799 3.0235 33.9043 562541.0581 8.1277 8.0955 LDB: ============= START OF LOAD BALANCING ============== 21109.9 LDB: ============== END OF LOAD BALANCING =============== 21109.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21109.9 LDB: ============= START OF LOAD BALANCING ============== 21110.1 LDB: Largest compute 5797 load 0.022802 is 18.9% of average load 0.120355 LDB: Average compute 0.001361 is 1.1% of average load 0.120355 LDB: TIME 21110.1 LOAD: AVG 0.120355 MAX 0.170849 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 21110.1 LOAD: AVG 0.120355 MAX 0.170849 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 21110.1 LOAD: AVG 0.120355 MAX 0.170849 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: ============== END OF LOAD BALANCING =============== 21110.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21110.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8025000 WRITING COORDINATES TO RESTART FILE AT STEP 8025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8025000 -257.171 -41.7256 -49.2646 -41.7251 -99.0418 -72.3554 -49.2638 -72.3557 -239.414 GPRESSURE: 8025000 -137.308 -105.75 -45.5074 -80.6418 -105.376 -150.265 -82.9812 -25.3789 -249.997 PRESSAVG: 8025000 3.99951 14.4562 -4.37401 14.4562 4.35043 8.06585 -4.37402 8.06582 -0.549276 GPRESSAVG: 8025000 4.13223 14.6546 -4.655 13.8135 4.11772 7.80731 -4.42054 8.03921 -0.629589 TIMING: 8025000 CPU: 21109.5, 0.00373646/step Wall: 21109.5, 0.00373646/step, 2.04987 hours remaining, 212.308594 MB of memory in use. ENERGY: 8025000 643.2849 1836.6780 1850.6078 104.5604 -212913.0464 18090.5731 0.0000 0.0000 34636.4312 -155750.9111 299.8502 -190387.3423 -155654.7645 299.5177 -198.5426 -164.2270 562594.8996 2.6002 2.5401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8025000 PRESSURE: 8026000 119.482 180.752 -15.8054 180.752 -296.031 -113.924 -15.806 -113.923 -203.157 GPRESSURE: 8026000 161.944 159.522 -107.191 247.068 -280.828 -89.3571 69.2015 -220.157 -153.177 PRESSAVG: 8026000 67.9858 -19.8986 -17.1676 -19.8986 0.849197 -12.4134 -17.1676 -12.4134 -64.1804 GPRESSAVG: 8026000 67.5281 -20.226 -16.9021 -19.2501 1.17101 -12.3531 -17.3206 -12.303 -63.9172 TIMING: 8026000 CPU: 21112.1, 0.00261802/step Wall: 21112.1, 0.00261802/step, 1.43555 hours remaining, 212.308594 MB of memory in use. ENERGY: 8026000 645.0693 1916.9028 1813.3572 106.6466 -212662.7254 17980.4164 0.0000 0.0000 34576.7122 -155623.6209 299.3333 -190200.3330 -155531.2449 299.3946 -126.5688 -90.6868 561628.8611 1.5515 1.5940 PRESSURE: 8027000 61.9617 52.8447 -57.6969 52.8439 -136.479 84.8418 -57.697 84.8429 -13.8697 GPRESSURE: 8027000 61.3637 52.3739 -82.1923 75.2729 -146.098 38.6707 -70.5108 102.907 83.863 PRESSAVG: 8027000 8.33253 -7.65838 -35.2963 -7.65842 -19.3154 15.6675 -35.2963 15.6675 6.02803 GPRESSAVG: 8027000 8.72837 -7.73528 -35.1283 -8.01247 -19.5807 15.4793 -35.0312 15.5043 6.05773 TIMING: 8027000 CPU: 21114.7, 0.00260038/step Wall: 21114.7, 0.00260038/step, 1.42515 hours remaining, 212.308594 MB of memory in use. ENERGY: 8027000 605.4499 1831.1658 1863.2323 98.8663 -212683.0657 18150.1723 0.0000 0.0000 34715.5967 -155418.5825 300.5356 -190134.1791 -155322.8325 299.7526 -29.4622 -0.2905 563805.0796 -1.6516 -1.5982 PRESSURE: 8028000 194.435 30.9891 -28.7706 30.9893 -3.95312 114.468 -28.771 114.47 -176.496 GPRESSURE: 8028000 291.738 76.1412 88.2174 -38.9924 22.006 69.397 -43.8209 38.1498 -192.191 PRESSAVG: 8028000 1.59063 -13.8183 -9.77727 -13.8183 -24.3315 9.37317 -9.7773 9.3732 14.0634 GPRESSAVG: 8028000 1.40081 -13.4657 -9.64268 -13.735 -24.2198 9.43542 -9.92289 9.51931 14.163 TIMING: 8028000 CPU: 21117.3, 0.00259814/step Wall: 21117.3, 0.00259814/step, 1.4232 hours remaining, 212.308594 MB of memory in use. ENERGY: 8028000 632.2905 1850.0099 1875.4171 112.4086 -212890.1593 18318.2830 0.0000 0.0000 34723.9029 -155377.8474 300.6075 -190101.7502 -155281.4076 300.6559 4.6622 40.5176 562676.9334 -2.8925 -2.8853 LDB: ============= START OF LOAD BALANCING ============== 21121.4 LDB: ============== END OF LOAD BALANCING =============== 21121.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21121.4 LDB: ============= START OF LOAD BALANCING ============== 21121.7 LDB: Largest compute 5797 load 0.023233 is 19.3% of average load 0.120306 LDB: Average compute 0.001369 is 1.1% of average load 0.120306 LDB: TIME 21121.7 LOAD: AVG 0.120306 MAX 0.166957 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 21121.7 LOAD: AVG 0.120306 MAX 0.166957 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 21121.7 LOAD: AVG 0.120306 MAX 0.166957 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21121.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21121.7 PRESSURE: 8029000 -132.308 -46.6224 -161.369 -46.6223 -84.8696 24.8865 -161.368 24.8865 -359.632 GPRESSURE: 8029000 -72.1821 -124.582 -172.412 -15.2757 -74.3179 -14.1287 -185.241 78.5201 -326.87 PRESSAVG: 8029000 2.82788 -12.2398 -26.844 -12.2399 2.29452 14.7134 -26.8439 14.7134 -9.91473 GPRESSAVG: 8029000 2.68347 -12.8453 -27.1391 -11.9281 2.37865 14.2956 -26.6169 14.3261 -9.98811 TIMING: 8029000 CPU: 21119.9, 0.00261235/step Wall: 21119.9, 0.00261234/step, 1.43026 hours remaining, 211.515625 MB of memory in use. ENERGY: 8029000 649.5203 1876.4276 1854.9738 108.8711 -212550.6651 17965.5315 0.0000 0.0000 34572.0089 -155523.3319 299.2925 -190095.3408 -155426.3190 299.9241 -192.2699 -157.7899 564153.2825 -1.5974 -1.6420 PRESSURE: 8030000 151.351 -64.1179 110.162 -64.1182 -90.7804 -91.0282 110.161 -91.0284 140.751 GPRESSURE: 8030000 106.809 -10.6927 146.619 -87.2225 -0.133571 -53.7874 151.244 -42.6039 191.804 PRESSAVG: 8030000 27.535 -13.5713 9.26581 -13.5713 -0.240856 21.3365 9.26577 21.3364 -18.5177 GPRESSAVG: 8030000 27.5633 -13.1353 9.16689 -13.8192 -0.138091 21.5421 9.25301 21.4215 -18.6125 TIMING: 8030000 CPU: 21122.5, 0.00259687/step Wall: 21122.5, 0.00259687/step, 1.42107 hours remaining, 211.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8030000 660.6837 1894.7021 1854.8654 118.3736 -213093.9163 18300.6460 0.0000 0.0000 34779.9758 -155484.6697 301.0929 -190264.6455 -155398.8810 299.9142 67.1074 99.4929 561158.2194 2.9255 2.9375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8030000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8030000 WRITING COORDINATES TO RESTART FILE AT STEP 8030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8031000 156.302 13.065 2.67355 13.0641 102.623 50.5639 2.67389 50.5642 -205.53 GPRESSURE: 8031000 183.965 51.656 32.2614 18.1103 174.184 104.49 14.1404 38.0353 -202.666 PRESSAVG: 8031000 18.5101 -12.4231 -14.2758 -12.4232 -9.27699 36.7434 -14.2758 36.7434 8.75553 GPRESSAVG: 8031000 18.9101 -12.2036 -14.3251 -12.5997 -9.47798 36.8445 -14.2511 36.4014 8.53499 TIMING: 8031000 CPU: 21125.1, 0.00261212/step Wall: 21125.1, 0.00261212/step, 1.42868 hours remaining, 211.714844 MB of memory in use. ENERGY: 8031000 652.8336 1893.9841 1833.5396 121.8687 -212675.3208 18188.4774 0.0000 0.0000 34532.2638 -155452.3536 298.9485 -189984.6174 -155361.3618 300.1384 17.7984 51.8278 563023.6117 5.9962 5.9890 PRESSURE: 8032000 -92.2978 104.144 -3.55972 104.143 -39.291 -119.907 -3.55975 -119.907 -12.698 GPRESSURE: 8032000 -68.5287 135.274 -29.6646 209.719 -32.5946 -97.8855 -75.3437 -100.677 41.5093 PRESSAVG: 8032000 -11.4897 31.2638 -10.359 31.2638 22.2368 -8.08984 -10.359 -8.08984 -21.6057 GPRESSAVG: 8032000 -11.6539 30.9394 -10.33 31.3306 22.419 -8.26074 -10.2057 -7.89939 -21.3579 TIMING: 8032000 CPU: 21127.7, 0.00258896/step Wall: 21127.7, 0.00258896/step, 1.4153 hours remaining, 211.714844 MB of memory in use. ENERGY: 8032000 632.1908 1824.1394 1832.9546 92.8455 -212466.6344 18070.2002 0.0000 0.0000 34597.3030 -155417.0008 299.5115 -190014.3038 -155318.9556 299.9379 -48.0956 -19.8713 563599.8833 -3.6195 -3.5309 LDB: ============= START OF LOAD BALANCING ============== 21131.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21131.8 LDB: =============== DONE WITH MIGRATION ================ 21131.8 LDB: ============= START OF LOAD BALANCING ============== 21132.1 LDB: Largest compute 5797 load 0.023725 is 19.7% of average load 0.120346 LDB: Average compute 0.001368 is 1.1% of average load 0.120346 LDB: TIME 21132.1 LOAD: AVG 0.120346 MAX 0.168654 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.293 MB LDB: TIME 21132.1 LOAD: AVG 0.120346 MAX 0.168654 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: TIME 21132.1 LOAD: AVG 0.120346 MAX 0.168654 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21132.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21132.1 PRESSURE: 8033000 -14.2649 141.49 74.0353 141.489 167.71 -48.4134 74.035 -48.414 418.399 GPRESSURE: 8033000 -1.53004 125.042 116.136 44.1856 202.778 -102.03 59.3684 -15.5687 457.999 PRESSAVG: 8033000 -14.1872 51.9649 -12.632 51.9649 18.3839 8.21047 -12.6321 8.21049 5.00529 GPRESSAVG: 8033000 -14.3793 51.8045 -12.5099 51.9102 18.6209 7.94943 -12.2672 8.77724 4.816 TIMING: 8033000 CPU: 21130.3, 0.00261617/step Wall: 21130.3, 0.00261617/step, 1.42945 hours remaining, 211.527344 MB of memory in use. ENERGY: 8033000 632.0091 1887.6018 1841.5173 117.9830 -213207.9279 18361.2637 0.0000 0.0000 34656.7936 -155710.7595 300.0265 -190367.5531 -155612.3967 300.2896 190.6148 219.7490 561939.6912 3.0673 3.0192 PRESSURE: 8034000 268.246 -44.7186 27.3057 -44.7177 -224.822 -76.7756 27.3039 -76.7764 -80.7847 GPRESSURE: 8034000 277.325 -41.7524 64.5362 -88.7097 -196.218 -54.6078 56.0598 -60.5707 -14.4576 PRESSAVG: 8034000 5.18576 -19.6726 9.86895 -19.6725 -27.7647 -39.0606 9.86895 -39.0607 31.0203 GPRESSAVG: 8034000 5.07345 -19.1484 9.62742 -20.2471 -27.9029 -38.821 9.41241 -39.3243 31.1728 TIMING: 8034000 CPU: 21132.9, 0.00259723/step Wall: 21132.9, 0.00259723/step, 1.41837 hours remaining, 211.726562 MB of memory in use. ENERGY: 8034000 601.2463 1900.0885 1848.7132 104.6364 -212849.4125 18114.2049 0.0000 0.0000 34492.0880 -155788.4352 298.6007 -190280.5232 -155689.6424 299.4699 -12.4535 22.2165 562401.2003 2.8138 2.7811 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8035000 WRITING COORDINATES TO RESTART FILE AT STEP 8035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8035000 199.276 37.9681 -89.5014 37.9674 66.7355 -112.044 -89.5019 -112.043 98.3666 GPRESSURE: 8035000 272.951 8.16739 12.9541 125.327 56.2325 -115.509 -64.8865 -113.527 133.613 PRESSAVG: 8035000 36.7004 -30.767 6.71834 -30.767 0.853352 -5.25489 6.71834 -5.25486 -32.3023 GPRESSAVG: 8035000 36.5807 -31.062 7.01588 -30.6482 1.13655 -5.28052 6.76487 -5.48057 -32.2018 TIMING: 8035000 CPU: 21135.6, 0.00267678/step Wall: 21135.6, 0.00267678/step, 1.46107 hours remaining, 211.726562 MB of memory in use. ENERGY: 8035000 622.9803 1907.4206 1822.5573 110.4447 -213034.6382 18251.1412 0.0000 0.0000 34408.3993 -155911.6949 297.8762 -190320.0942 -155825.1390 298.6884 121.4592 154.2652 561358.8436 1.7505 1.8385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8035000 PRESSURE: 8036000 -47.455 118.562 135.615 118.564 111.493 -199.242 135.615 -199.242 151.38 GPRESSURE: 8036000 -37.1039 143.441 217.718 96.7835 160.178 -153.777 112.468 -292.949 188.602 PRESSAVG: 8036000 18.0495 7.16906 -8.95164 7.16904 -26.4263 10.0491 -8.95167 10.0491 4.28096 GPRESSAVG: 8036000 18.096 6.93241 -9.52651 7.42327 -26.5775 10.0718 -8.65147 10.0315 4.28437 TIMING: 8036000 CPU: 21138.2, 0.00260363/step Wall: 21138.2, 0.00260363/step, 1.42043 hours remaining, 211.726562 MB of memory in use. ENERGY: 8036000 639.9746 1845.6585 1843.2736 114.3373 -212768.3319 18256.9489 0.0000 0.0000 34308.2538 -155759.8852 297.0092 -190068.1391 -155662.4928 299.0318 71.8060 103.8920 561786.5223 -1.3653 -1.3991 LDB: ============= START OF LOAD BALANCING ============== 21142.3 LDB: ============== END OF LOAD BALANCING =============== 21142.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21142.3 LDB: ============= START OF LOAD BALANCING ============== 21142.6 LDB: Largest compute 5798 load 0.023331 is 19.4% of average load 0.120366 LDB: Average compute 0.001362 is 1.1% of average load 0.120366 LDB: TIME 21142.6 LOAD: AVG 0.120366 MAX 0.171529 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.43 MB LDB: TIME 21142.6 LOAD: AVG 0.120366 MAX 0.171529 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: TIME 21142.6 LOAD: AVG 0.120366 MAX 0.171529 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21142.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21142.6 PRESSURE: 8037000 -118.55 74.6189 -128.913 74.6184 -296.926 128.607 -128.913 128.608 22.882 GPRESSURE: 8037000 -112.78 76.3047 27.6048 51.6794 -202.275 31.884 -214.476 158.756 18.3447 PRESSAVG: 8037000 26.3027 45.389 -31.8119 45.389 1.67792 18.9583 -31.8119 18.9583 -24.1594 GPRESSAVG: 8037000 26.4446 46.2089 -31.5347 45.0987 1.63145 19.2853 -31.9067 18.8323 -24.0921 TIMING: 8037000 CPU: 21140.8, 0.00260956/step Wall: 21140.8, 0.00260956/step, 1.42294 hours remaining, 211.851562 MB of memory in use. ENERGY: 8037000 637.9827 1857.5431 1865.3700 109.2148 -212591.8836 18004.4699 0.0000 0.0000 34448.6385 -155668.6645 298.2245 -190117.3030 -155586.1476 299.0813 -130.8646 -98.9036 564540.5218 1.2737 1.3280 PRESSURE: 8038000 -85.3758 -61.585 148.408 -61.5861 -191.572 38.2215 148.409 38.2227 37.3687 GPRESSURE: 8038000 -79.0833 -51.3455 153.002 -74.7006 -159.045 -23.2054 81.0452 58.8222 86.049 PRESSAVG: 8038000 10.5263 1.57111 42.316 1.57112 14.3956 -38.2344 42.316 -38.2345 -15.6865 GPRESSAVG: 8038000 10.5973 1.23731 42.3341 1.60008 14.3262 -38.6427 42.8071 -37.8022 -15.367 TIMING: 8038000 CPU: 21143.4, 0.00260389/step Wall: 21143.4, 0.00260389/step, 1.41912 hours remaining, 211.906250 MB of memory in use. ENERGY: 8038000 622.8886 1855.3153 1869.8916 116.0409 -212498.8416 18025.0495 0.0000 0.0000 34815.2328 -155194.4229 301.3981 -190009.6557 -155102.2411 299.5185 -79.8596 -50.6931 562027.7300 3.0785 3.1855 PRESSURE: 8039000 93.2578 87.1571 110.716 87.1566 -19.4182 89.2495 110.716 89.2509 129.713 GPRESSURE: 8039000 124.95 137.49 3.32336 106.57 21.5747 72.7297 122.672 76.6559 168.307 PRESSAVG: 8039000 21.9092 -5.78673 18.7707 -5.78672 -19.1101 -10.2572 18.7707 -10.2572 -1.31667 GPRESSAVG: 8039000 21.9639 -5.52266 18.6913 -5.63783 -19.0278 -10.4653 18.3272 -10.0896 -1.39772 TIMING: 8039000 CPU: 21146, 0.00260311/step Wall: 21146, 0.00260311/step, 1.41797 hours remaining, 211.906250 MB of memory in use. ENERGY: 8039000 640.5571 1871.7048 1848.3290 107.2043 -212516.1818 18022.4529 0.0000 0.0000 34643.8412 -155382.0924 299.9144 -190025.9336 -155290.6120 299.8681 67.8507 104.9438 561023.9504 0.4942 0.5128 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8040000 WRITING COORDINATES TO RESTART FILE AT STEP 8040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8040000 -312.246 -166.249 46.2686 -166.249 -76.8446 134.842 46.2681 134.842 -50.3508 GPRESSURE: 8040000 -278.678 -182.195 45.5555 -196.654 -22.3976 202.396 11.7672 33.5483 -41.714 PRESSAVG: 8040000 -34.2277 4.80248 1.37367 4.80249 16.1357 0.787162 1.37366 0.787201 20.1077 GPRESSAVG: 8040000 -34.4009 4.53588 1.37652 4.81122 16.1092 1.38676 1.44167 0.507277 20.2194 TIMING: 8040000 CPU: 21148.6, 0.00261363/step Wall: 21148.6, 0.00261363/step, 1.42298 hours remaining, 211.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8040000 631.6570 1805.9420 1849.8084 98.6284 -212673.5069 18029.9276 0.0000 0.0000 34735.0221 -155522.5214 300.7038 -190257.5435 -155420.9039 300.3618 -146.4804 -114.2631 563457.4579 0.6719 0.6426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8040000 LDB: ============= START OF LOAD BALANCING ============== 21152.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21152.8 LDB: =============== DONE WITH MIGRATION ================ 21152.8 LDB: ============= START OF LOAD BALANCING ============== 21153 LDB: Largest compute 5798 load 0.024254 is 20.1% of average load 0.120424 LDB: Average compute 0.001368 is 1.1% of average load 0.120424 LDB: TIME 21153 LOAD: AVG 0.120424 MAX 0.166092 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21153 LOAD: AVG 0.120424 MAX 0.166092 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: TIME 21153 LOAD: AVG 0.120424 MAX 0.166092 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: ============== END OF LOAD BALANCING =============== 21153 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21153 PRESSURE: 8041000 -95.2178 -140.084 58.7568 -140.084 -25.1162 52.0596 58.7566 52.0588 66.0234 GPRESSURE: 8041000 -48.6415 -109.682 42.7604 -102.824 -21.9253 89.633 119.155 34.3125 117.081 PRESSAVG: 8041000 17.0583 -15.7282 22.8924 -15.7282 -12.4422 -10.9008 22.8924 -10.9008 -3.16004 GPRESSAVG: 8041000 17.1296 -15.7465 23.197 -16.0191 -12.5101 -10.7416 22.9546 -11.267 -3.22288 TIMING: 8041000 CPU: 21151.2, 0.00260874/step Wall: 21151.2, 0.00260874/step, 1.41959 hours remaining, 211.394531 MB of memory in use. ENERGY: 8041000 630.2473 1855.3560 1863.7690 107.2002 -213126.1328 18243.3238 0.0000 0.0000 34590.3175 -155835.9191 299.4510 -190426.2365 -155746.2337 299.8688 -18.1035 15.5048 562385.6074 0.4854 0.4655 PRESSURE: 8042000 -70.1807 173.205 49.7852 173.205 180.753 -90.3252 49.7845 -90.3241 34.4444 GPRESSURE: 8042000 -59.3735 187.883 139.213 160.488 227.912 -9.68773 157.244 -183.6 77.1872 PRESSAVG: 8042000 0.00603222 14.1108 -4.70957 14.1108 -15.5537 10.8843 -4.70957 10.8843 15.9219 GPRESSAVG: 8042000 -0.0362475 13.9619 -4.88175 14.2462 -15.5135 10.6907 -4.40431 11.2404 15.9208 TIMING: 8042000 CPU: 21153.8, 0.00260258/step Wall: 21153.8, 0.00260258/step, 1.41552 hours remaining, 211.394531 MB of memory in use. ENERGY: 8042000 632.7770 1848.9919 1834.2375 108.1129 -213178.2717 18198.2521 0.0000 0.0000 34638.9674 -155916.9329 299.8722 -190555.9003 -155822.2946 299.0056 48.3390 81.9086 562449.1531 0.1247 0.1237 PRESSURE: 8043000 -134.083 -24.2092 -69.803 -24.2105 -43.9899 -137.73 -69.8022 -137.728 -102.845 GPRESSURE: 8043000 -130.121 7.15097 -36.4626 -28.8392 -15.4687 -121.127 -89.4808 -118.109 -22.6088 PRESSAVG: 8043000 18.111 -34.0748 22.3097 -34.0749 -7.02614 -0.823956 22.3098 -0.823922 -3.99126 GPRESSAVG: 8043000 17.9736 -34.0811 22.3283 -34.3525 -6.8359 -0.832959 21.9342 -0.601048 -3.87061 TIMING: 8043000 CPU: 21156.4, 0.00259909/step Wall: 21156.4, 0.00259909/step, 1.41289 hours remaining, 211.394531 MB of memory in use. ENERGY: 8043000 629.0959 1844.5531 1859.3029 113.5940 -213243.2781 18172.6619 0.0000 0.0000 34660.4788 -155963.5915 300.0584 -190624.0704 -155865.7647 298.3787 -93.6395 -56.0662 562207.6773 2.3645 2.4223 PRESSURE: 8044000 -78.6612 -29.7502 -128.799 -29.751 -22.8994 31.9573 -128.8 31.9566 -152.015 GPRESSURE: 8044000 -42.7006 -87.4266 -120.023 -35.886 23.5512 -13.3925 -169.51 53.5533 -126.316 PRESSAVG: 8044000 21.9492 -14.2009 -13.4511 -14.201 14.8786 17.0416 -13.4511 17.0416 -23.8727 GPRESSAVG: 8044000 22.0291 -13.8613 -13.241 -14.4038 14.8988 16.732 -13.6193 17.0139 -23.9663 TIMING: 8044000 CPU: 21159, 0.00259841/step Wall: 21159, 0.00259841/step, 1.4118 hours remaining, 211.394531 MB of memory in use. ENERGY: 8044000 634.2820 1852.9599 1829.2716 107.0401 -212903.5544 18021.6975 0.0000 0.0000 34493.8658 -155964.4375 298.6160 -190458.3033 -155872.4386 298.9038 -84.5253 -48.4885 559858.2923 4.3184 4.3205 LDB: ============= START OF LOAD BALANCING ============== 21163.2 LDB: ============== END OF LOAD BALANCING =============== 21163.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21163.2 LDB: ============= START OF LOAD BALANCING ============== 21163.4 LDB: Largest compute 5798 load 0.024239 is 20.1% of average load 0.120406 LDB: Average compute 0.001372 is 1.1% of average load 0.120406 LDB: TIME 21163.4 LOAD: AVG 0.120406 MAX 0.16891 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21163.4 LOAD: AVG 0.120406 MAX 0.16891 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 21163.4 LOAD: AVG 0.120406 MAX 0.16891 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: ============== END OF LOAD BALANCING =============== 21163.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21163.4 PRESSURE: 8045000 -165.46 -26.7247 94.3577 -26.7258 -127.623 -89.6845 94.3585 -89.6842 -319.541 GPRESSURE: 8045000 -104.385 -21.5991 55.8611 -88.3804 -110.977 -97.3967 108.268 -76.5051 -292.753 PRESSAVG: 8045000 4.81157 -23.1815 22.3317 -23.1815 50.8597 -10.669 22.3317 -10.669 -41.3733 GPRESSAVG: 8045000 4.70637 -23.5522 21.9308 -22.9313 50.8039 -10.4524 22.8104 -10.7904 -41.2449 TIMING: 8045000 CPU: 21161.6, 0.00261145/step Wall: 21161.6, 0.00261145/step, 1.41816 hours remaining, 210.445312 MB of memory in use. ENERGY: 8045000 646.4276 1922.0894 1835.8409 99.6390 -212962.3298 18087.1877 0.0000 0.0000 34678.5864 -155692.5588 300.2152 -190371.1452 -155600.8516 298.8493 -204.2077 -169.3716 562539.0889 4.7660 4.7551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8045000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8045000 WRITING COORDINATES TO RESTART FILE AT STEP 8045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8046000 -162.255 57.3551 94.571 57.3549 27.0262 79.0583 94.5716 79.0579 157.393 GPRESSURE: 8046000 -55.229 99.6002 144.985 -1.60523 52.6394 65.1967 1.47369 58.6185 128.967 PRESSAVG: 8046000 -11.438 61.6105 19.4806 61.6106 -0.346155 -21.0539 19.4805 -21.0539 15.0944 GPRESSAVG: 8046000 -11.37 61.9592 19.8155 61.4734 -0.527577 -21.2136 19.0773 -21.4351 15.0185 TIMING: 8046000 CPU: 21164.3, 0.00261787/step Wall: 21164.3, 0.00261787/step, 1.42092 hours remaining, 210.570312 MB of memory in use. ENERGY: 8046000 632.9255 1886.5195 1877.0429 105.1553 -212629.5833 18154.6553 0.0000 0.0000 34231.0571 -155742.2278 296.3409 -189973.2849 -155643.0301 300.0140 7.3882 42.1258 562981.2086 1.1034 1.0403 PRESSURE: 8047000 292.883 -21.5332 -82.5039 -21.5329 46.2256 67.8226 -82.5037 67.8231 185.582 GPRESSURE: 8047000 296.917 47.1572 -107.791 -75.1785 119.925 39.7636 21.0868 86.7384 192.733 PRESSAVG: 8047000 5.99207 43.2822 -14.8471 43.2822 -24.7534 22.4431 -14.8472 22.4431 23.1175 GPRESSAVG: 8047000 5.88887 42.9607 -15.425 43.6936 -24.4159 22.3568 -14.6772 23.1602 22.7217 TIMING: 8047000 CPU: 21166.9, 0.00260705/step Wall: 21166.9, 0.00260705/step, 1.41432 hours remaining, 210.570312 MB of memory in use. ENERGY: 8047000 635.5332 1936.6049 1823.1544 97.4677 -213046.4508 18476.8631 0.0000 0.0000 34301.0539 -155775.7735 296.9469 -190076.8274 -155680.5406 298.7884 174.8968 203.1918 560738.6166 1.4521 1.3982 PRESSURE: 8048000 129.189 44.0183 74.1797 44.0185 42.9756 -208.842 74.1807 -208.84 -97.6685 GPRESSURE: 8048000 178.888 55.112 19.7511 6.06752 62.8927 -200.6 151.997 -244.392 -71.1536 PRESSAVG: 8048000 0.700802 16.5746 -20.0822 16.5746 -17.7131 -8.6381 -20.0822 -8.63804 27.8176 GPRESSAVG: 8048000 0.973268 16.7999 -19.8932 16.1856 -17.8443 -8.58945 -20.7026 -9.16016 27.6502 TIMING: 8048000 CPU: 21169.5, 0.00260698/step Wall: 21169.5, 0.00260698/step, 1.41357 hours remaining, 210.570312 MB of memory in use. ENERGY: 8048000 672.2956 1875.4200 1857.6538 109.6707 -212812.8720 18202.6601 0.0000 0.0000 34415.7659 -155679.4059 297.9399 -190095.1718 -155578.9638 299.1232 24.8320 56.8757 561446.4359 3.6018 3.5931 LDB: ============= START OF LOAD BALANCING ============== 21173.6 LDB: ============== END OF LOAD BALANCING =============== 21173.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21173.6 LDB: ============= START OF LOAD BALANCING ============== 21173.9 LDB: Largest compute 5798 load 0.024902 is 20.7% of average load 0.120370 LDB: Average compute 0.001365 is 1.1% of average load 0.120370 LDB: TIME 21173.9 LOAD: AVG 0.12037 MAX 0.170973 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 21173.9 LOAD: AVG 0.12037 MAX 0.170973 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 21173.9 LOAD: AVG 0.12037 MAX 0.170973 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 21173.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21173.9 PRESSURE: 8049000 171.126 -9.87709 3.45162 -9.87545 -0.274842 -197.073 3.45026 -197.074 -372.814 GPRESSURE: 8049000 107.83 -28.3743 -15.7905 -31.217 94.9038 -221.447 87.7933 -290.03 -301.899 PRESSAVG: 8049000 15.4979 -15.8763 -42.5914 -15.8763 5.45219 -22.1759 -42.5914 -22.1759 -25.4287 GPRESSAVG: 8049000 15.5326 -16.2591 -42.6057 -15.6002 5.4918 -22.001 -42.4712 -22.4846 -25.181 TIMING: 8049000 CPU: 21172.1, 0.00261765/step Wall: 21172.1, 0.00261765/step, 1.41862 hours remaining, 211.328125 MB of memory in use. ENERGY: 8049000 635.9412 1879.9706 1846.3868 106.3217 -212628.3380 17933.2847 0.0000 0.0000 34534.4109 -155692.0221 298.9670 -190226.4330 -155600.8477 299.4060 -67.3211 -33.0551 561822.2778 -1.4929 -1.3855 PRESSURE: 8050000 14.158 73.8776 89.1323 73.8772 2.18706 105.076 89.1316 105.076 -94.5304 GPRESSURE: 8050000 76.7086 116.335 144.722 10.8462 27.8502 65.656 125.165 263.17 -79.6164 PRESSAVG: 8050000 7.43809 -21.0358 -27.6436 -21.0358 8.2084 0.0232761 -27.6436 0.0233201 -15.1516 GPRESSAVG: 8050000 7.79375 -20.9855 -27.8414 -20.8439 8.06595 -0.523942 -27.7476 0.633978 -15.3746 TIMING: 8050000 CPU: 21174.7, 0.00260589/step Wall: 21174.7, 0.00260589/step, 1.41152 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8050000 624.4741 1853.6027 1830.9036 108.2069 -213223.3254 18197.2725 0.0000 0.0000 34528.1400 -156080.7256 298.9128 -190608.8656 -155977.5373 298.9751 -26.0618 8.3141 562226.1327 0.1650 0.1617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8050000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8050000 WRITING COORDINATES TO RESTART FILE AT STEP 8050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8051000 -144.41 48.4287 -71.1227 48.43 -373.649 -55.4812 -71.1222 -55.4812 -112.839 GPRESSURE: 8051000 -166.148 88.1423 -121.104 57.9621 -297.601 -95.8688 -16.7183 -74.7111 -60.99 PRESSAVG: 8051000 -23.6075 2.9646 19.0001 2.96462 -4.6403 -18.2443 19.0001 -18.2442 36.099 GPRESSAVG: 8051000 -23.6596 3.46292 18.9162 2.78826 -4.56661 -18.1944 19.2107 -18.5806 36.379 TIMING: 8051000 CPU: 21177.6, 0.00290775/step Wall: 21177.6, 0.00290775/step, 1.57422 hours remaining, 211.527344 MB of memory in use. ENERGY: 8051000 657.1843 1859.6214 1841.0447 115.8340 -212772.6945 17951.7773 0.0000 0.0000 34509.7760 -155837.4567 298.7538 -190347.2327 -155745.0223 298.6701 -210.2991 -174.9130 561665.5854 2.6171 2.7176 PRESSURE: 8052000 142.657 -65.3774 -17.5158 -65.3775 126.136 -112.15 -17.5163 -112.15 -31.0622 GPRESSURE: 8052000 173.684 -85.9361 -6.90451 -117.383 128.201 -66.8302 -42.8297 -147.306 40.7096 PRESSAVG: 8052000 -15.4527 10.4959 5.25999 10.4959 -10.6782 -10.7247 5.25996 -10.7248 29.8157 GPRESSAVG: 8052000 -15.7432 10.3864 5.89485 10.4284 -10.3263 -10.5164 4.55222 -11.1303 29.8788 TIMING: 8052000 CPU: 21180.2, 0.0026048/step Wall: 21180.2, 0.0026048/step, 1.40949 hours remaining, 211.527344 MB of memory in use. ENERGY: 8052000 629.0640 1878.3435 1839.8213 104.8313 -212999.0900 18203.9666 0.0000 0.0000 34593.4512 -155749.6121 299.4782 -190343.0633 -155648.3387 299.6387 79.2438 114.1984 561087.5786 1.2282 1.2698 LDB: ============= START OF LOAD BALANCING ============== 21184.4 LDB: ============== END OF LOAD BALANCING =============== 21184.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21184.4 LDB: ============= START OF LOAD BALANCING ============== 21184.6 LDB: Largest compute 5798 load 0.023427 is 19.5% of average load 0.120382 LDB: Average compute 0.001366 is 1.1% of average load 0.120382 LDB: TIME 21184.6 LOAD: AVG 0.120382 MAX 0.169532 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 21184.6 LOAD: AVG 0.120382 MAX 0.169532 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 21184.6 LOAD: AVG 0.120382 MAX 0.169532 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21184.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21184.6 PRESSURE: 8053000 -16.7276 144.725 100.303 144.724 17.4081 3.56241 100.303 3.5613 -201.166 GPRESSURE: 8053000 -1.35113 53.6292 118.534 156.654 50.1245 83.9296 68.0398 -33.3612 -138.701 PRESSAVG: 8053000 14.6163 18.3559 18.5417 18.3559 -51.1081 7.66194 18.5416 7.66189 8.19647 GPRESSAVG: 8053000 14.8296 18.3386 18.4816 18.3065 -51.4302 8.22856 18.9191 7.26954 8.12593 TIMING: 8053000 CPU: 21182.8, 0.00261085/step Wall: 21182.8, 0.00261085/step, 1.41204 hours remaining, 211.886719 MB of memory in use. ENERGY: 8053000 623.7573 1881.4035 1814.8010 117.3634 -212627.3803 18149.0600 0.0000 0.0000 34409.6374 -155631.3576 297.8869 -190040.9950 -155531.7595 299.4597 -66.8286 -29.9757 563493.3008 -9.4318 -9.4915 PRESSURE: 8054000 -62.8076 -10.4369 -28.7388 -10.4371 -112.704 -163.032 -28.7379 -163.032 194.233 GPRESSURE: 8054000 -11.6214 6.00268 -0.295674 -58.6739 -41.2165 -200.781 -54.6913 -126.133 178.687 PRESSAVG: 8054000 12.5604 -17.7794 29.4976 -17.7794 -1.2487 -0.646334 29.4976 -0.64629 2.65601 GPRESSAVG: 8054000 12.6584 -18.1703 29.5711 -17.3261 -1.12712 -1.25535 29.7548 -0.501138 2.50261 TIMING: 8054000 CPU: 21185.4, 0.00259602/step Wall: 21185.4, 0.00259602/step, 1.40329 hours remaining, 212.089844 MB of memory in use. ENERGY: 8054000 633.4076 1895.6806 1842.1462 107.1872 -212883.9616 18153.2023 0.0000 0.0000 34578.3354 -155674.0023 299.3473 -190252.3377 -155572.7770 300.1446 6.2404 41.9497 562046.6827 4.6559 4.6780 PRESSURE: 8055000 -43.0937 122.43 -200.667 122.431 -3.16115 -44.9887 -200.666 -44.9878 21.4645 GPRESSURE: 8055000 -27.6029 143.208 -159.531 128.062 41.7561 -26.8493 -180.991 -40.198 59.6714 PRESSAVG: 8055000 -26.2044 -3.19429 -24.7509 -3.19431 9.73341 -13.1778 -24.7509 -13.1779 11.9053 GPRESSAVG: 8055000 -26.2799 -3.38235 -24.9525 -3.32518 9.54639 -12.8266 -24.9699 -13.1373 12.1757 TIMING: 8055000 CPU: 21188, 0.00260326/step Wall: 21188, 0.00260326/step, 1.40648 hours remaining, 212.230469 MB of memory in use. ENERGY: 8055000 630.3063 1844.1734 1847.8351 99.6229 -213138.9328 18147.6527 0.0000 0.0000 34726.5735 -155842.7689 300.6306 -190569.3424 -155744.6374 298.6945 -8.2634 24.6082 563559.9487 -1.5219 -1.5193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8055000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8055000 WRITING COORDINATES TO RESTART FILE AT STEP 8055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8056000 198.165 -70.4467 -64.9727 -70.4468 262.99 74.946 -64.973 74.9458 18.0671 GPRESSURE: 8056000 238.213 -21.3067 -35.3757 -86.0016 273.136 45.2364 -46.034 193.876 67.2826 PRESSAVG: 8056000 3.44165 28.2139 5.24693 28.214 -21.1784 -12.4558 5.24695 -12.4559 19.0906 GPRESSAVG: 8056000 3.59219 28.3981 5.65077 28.1878 -21.2486 -12.9217 5.35947 -12.119 19.0026 TIMING: 8056000 CPU: 21190.6, 0.00262682/step Wall: 21190.6, 0.00262682/step, 1.41848 hours remaining, 212.230469 MB of memory in use. ENERGY: 8056000 657.6752 1934.8515 1840.9676 115.0901 -213634.9407 18593.4083 0.0000 0.0000 34336.5832 -156156.3649 297.2544 -190492.9481 -156063.9169 298.3445 159.7407 192.8772 561749.6763 0.4513 0.4487 LDB: ============= START OF LOAD BALANCING ============== 21194.8 LDB: ============== END OF LOAD BALANCING =============== 21194.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21194.8 LDB: ============= START OF LOAD BALANCING ============== 21195.1 LDB: Largest compute 5797 load 0.023309 is 19.4% of average load 0.120419 LDB: Average compute 0.001362 is 1.1% of average load 0.120419 LDB: TIME 21195.1 LOAD: AVG 0.120419 MAX 0.172077 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 21195.1 LOAD: AVG 0.120419 MAX 0.172077 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 21195.1 LOAD: AVG 0.120419 MAX 0.172077 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 21195.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21195.1 PRESSURE: 8057000 -65.7884 -187.002 -48.0359 -187.003 2.30768 15.3128 -48.0352 15.3135 -181.426 GPRESSURE: 8057000 15.4567 -110.12 -96.75 -174.881 -18.8713 -3.0039 1.81261 -10.5335 -136.676 PRESSAVG: 8057000 -11.054 -19.707 1.73783 -19.707 -14.3089 24.0318 1.73782 24.0318 26.678 GPRESSAVG: 8057000 -11.3768 -19.9076 2.21984 -20.1061 -14.2415 24.4282 1.40692 23.9653 27.0503 TIMING: 8057000 CPU: 21193.3, 0.00261845/step Wall: 21193.3, 0.00261845/step, 1.41324 hours remaining, 213.578125 MB of memory in use. ENERGY: 8057000 658.3582 1874.8697 1829.9839 94.1194 -212743.3159 18017.1109 0.0000 0.0000 34525.7938 -155743.0799 298.8925 -190268.8738 -155646.3731 298.8389 -81.6355 -46.6968 561593.8143 0.4384 0.4773 PRESSURE: 8058000 94.2886 24.3896 -67.2439 24.3892 -32.1842 -20.3416 -67.2445 -20.3408 -206.834 GPRESSURE: 8058000 146.654 106.069 -183.117 -94.453 15.2198 28.1502 -24.2342 -11.6073 -203.756 PRESSAVG: 8058000 9.27531 -37.2667 1.14267 -37.2667 -14.8064 -24.3884 1.14267 -24.3884 -0.937891 GPRESSAVG: 8058000 9.53797 -36.6976 0.545043 -37.3269 -14.936 -24.5055 1.43049 -24.2152 -1.12706 TIMING: 8058000 CPU: 21195.9, 0.00260234/step Wall: 21195.9, 0.00260234/step, 1.40382 hours remaining, 213.851562 MB of memory in use. ENERGY: 8058000 643.0692 1884.9926 1828.5757 107.8223 -213012.3086 18177.5098 0.0000 0.0000 34248.8105 -156121.5286 296.4946 -190370.3390 -156027.9383 299.3523 -48.2431 -13.9608 563320.9876 -2.1563 -2.1750 PRESSURE: 8059000 158.888 28.1172 105.032 28.1176 -44.9607 -97.5696 105.032 -97.5693 -179.864 GPRESSURE: 8059000 149.481 15.7964 -11.3753 -8.26314 -12.5673 -148.192 260.223 -120.215 -91.4395 PRESSAVG: 8059000 33.3194 4.57451 -11.0051 4.57448 -22.2711 15.3911 -11.005 15.3911 -0.618552 GPRESSAVG: 8059000 33.2111 4.28289 -10.9103 4.55548 -21.9556 15.0956 -10.9926 15.5702 -0.739178 TIMING: 8059000 CPU: 21198.5, 0.0025942/step Wall: 21198.5, 0.0025942/step, 1.3987 hours remaining, 213.851562 MB of memory in use. ENERGY: 8059000 635.9780 1907.5640 1877.7607 118.9896 -213208.1047 18163.3088 0.0000 0.0000 34443.7919 -156060.7116 298.1826 -190504.5035 -155966.3718 298.2818 -21.9790 15.1580 559767.1416 3.4766 3.5055 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8060000 WRITING COORDINATES TO RESTART FILE AT STEP 8060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8060000 -162.738 187.467 45.5401 187.467 -40.1822 21.2869 45.5389 21.2872 -179.884 GPRESSURE: 8060000 -159.782 201.304 123.595 184.475 11.6326 -18.2689 48.7909 36.4874 -131.355 PRESSAVG: 8060000 10.2481 25.5847 -18.8067 25.5847 18.1711 6.05771 -18.8067 6.05773 -9.37711 GPRESSAVG: 8060000 10.351 25.5416 -18.7676 25.7 17.9791 6.06783 -18.5835 5.71986 -9.29792 TIMING: 8060000 CPU: 21201.1, 0.00262056/step Wall: 21201.1, 0.00262056/step, 1.41219 hours remaining, 213.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8060000 655.8327 1896.3587 1852.1315 99.7654 -213103.1307 18025.9252 0.0000 0.0000 34459.1130 -156114.0043 298.3152 -190573.1173 -156024.2200 298.3604 -127.6017 -93.1684 561958.4224 6.3474 6.3441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8060000 LDB: ============= START OF LOAD BALANCING ============== 21205.2 LDB: ============== END OF LOAD BALANCING =============== 21205.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21205.2 LDB: ============= START OF LOAD BALANCING ============== 21205.5 LDB: Largest compute 5797 load 0.023783 is 19.8% of average load 0.120347 LDB: Average compute 0.001364 is 1.1% of average load 0.120347 LDB: TIME 21205.5 LOAD: AVG 0.120347 MAX 0.167416 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.812 MB LDB: TIME 21205.5 LOAD: AVG 0.120347 MAX 0.167416 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 21205.5 LOAD: AVG 0.120347 MAX 0.167416 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: ============== END OF LOAD BALANCING =============== 21205.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21205.5 PRESSURE: 8061000 -83.3321 97.9666 -59.8378 97.9666 -50.0558 -42.9142 -59.8372 -42.914 158.203 GPRESSURE: 8061000 -53.509 101.688 -2.63013 72.0565 24.4822 -77.613 -77.2301 77.5685 151.608 PRESSAVG: 8061000 -8.09305 -4.29578 14.5834 -4.29579 15.6131 -6.85703 14.5834 -6.85705 1.79105 GPRESSAVG: 8061000 -7.88085 -4.13978 14.5795 -4.42423 15.5582 -7.22109 14.6046 -6.68947 1.59066 TIMING: 8061000 CPU: 21203.7, 0.00262688/step Wall: 21203.7, 0.00262688/step, 1.41487 hours remaining, 212.808594 MB of memory in use. ENERGY: 8061000 651.8548 1907.5092 1855.3287 92.1471 -213327.4200 18243.1010 0.0000 0.0000 34720.1898 -155857.2894 300.5754 -190577.4792 -155760.4153 298.5689 8.2717 40.8604 560535.9347 3.1037 3.0893 PRESSURE: 8062000 449.81 -48.7016 131.573 -48.7013 104.9 52.5885 131.573 52.5885 93.0863 GPRESSURE: 8062000 487.935 -91.4074 165.645 12.1835 136.946 62.6611 96.1217 -29.5135 119.286 PRESSAVG: 8062000 0.193009 -11.9025 -26.1053 -11.9025 -2.35207 23.6668 -26.1053 23.6668 15.6052 GPRESSAVG: 8062000 0.0696079 -11.8391 -26.3198 -11.6417 -2.39153 23.9126 -26.3255 23.4611 15.4832 TIMING: 8062000 CPU: 21206.3, 0.0026018/step Wall: 21206.3, 0.0026018/step, 1.40063 hours remaining, 213.011719 MB of memory in use. ENERGY: 8062000 665.4552 1852.7772 1852.9818 109.5165 -213069.8232 18266.9491 0.0000 0.0000 34513.5204 -155808.6231 298.7862 -190322.1435 -155713.6245 299.3552 215.9318 248.0558 559511.8375 4.4820 4.3871 PRESSURE: 8063000 -35.9109 -84.8933 186.046 -84.8929 175.567 -133.573 186.046 -133.571 216.725 GPRESSURE: 8063000 17.8498 -47.9298 226.129 -168.752 181.979 -215.683 141.712 -178.68 253.58 PRESSAVG: 8063000 11.4335 31.6053 2.64526 31.6053 -20.4609 -35.2134 2.64527 -35.2134 14.0976 GPRESSAVG: 8063000 11.4541 31.7366 2.6608 31.4356 -20.431 -34.9772 2.89803 -35.3951 14.2009 TIMING: 8063000 CPU: 21208.9, 0.00259554/step Wall: 21208.9, 0.00259554/step, 1.39655 hours remaining, 213.011719 MB of memory in use. ENERGY: 8063000 616.8886 1978.9954 1850.5049 117.9097 -213230.1408 18549.6226 0.0000 0.0000 34394.6408 -155721.5788 297.7570 -190116.2195 -155625.8795 299.2434 118.7938 151.1363 562216.6162 1.6901 1.7413 PRESSURE: 8064000 -85.2877 -54.3477 22.2888 -54.3469 21.9659 65.703 22.2893 65.7031 27.2 GPRESSURE: 8064000 -37.1284 -63.3398 78.5554 -7.43906 92.0484 50.8637 -59.1597 62.194 7.84916 PRESSAVG: 8064000 -34.1786 17.8901 0.558219 17.8901 4.83394 5.78396 0.558199 5.78392 26.1385 GPRESSAVG: 8064000 -34.2719 17.8036 0.513811 18.3118 4.61302 5.24988 0.814446 5.92492 26.0842 TIMING: 8064000 CPU: 21211.5, 0.00259808/step Wall: 21211.5, 0.00259808/step, 1.39719 hours remaining, 213.011719 MB of memory in use. ENERGY: 8064000 657.3462 1907.2950 1846.3319 113.4158 -213249.1415 18328.7939 0.0000 0.0000 34376.2723 -156019.6865 297.5980 -190395.9588 -155926.4184 299.4635 -12.0406 20.9230 561197.7832 -1.0687 -1.1916 LDB: ============= START OF LOAD BALANCING ============== 21215.6 LDB: ============== END OF LOAD BALANCING =============== 21215.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21215.6 LDB: ============= START OF LOAD BALANCING ============== 21215.9 LDB: Largest compute 5797 load 0.023555 is 19.6% of average load 0.120313 LDB: Average compute 0.001361 is 1.1% of average load 0.120313 LDB: TIME 21215.9 LOAD: AVG 0.120313 MAX 0.165907 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.621 MB LDB: TIME 21215.9 LOAD: AVG 0.120313 MAX 0.165907 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: TIME 21215.9 LOAD: AVG 0.120313 MAX 0.165907 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: ============== END OF LOAD BALANCING =============== 21215.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21215.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8065000 WRITING COORDINATES TO RESTART FILE AT STEP 8065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8065000 13.4502 73.7259 -28.0156 73.7259 -173.068 50.3786 -28.0152 50.3795 286.866 GPRESSURE: 8065000 22.2909 113.376 -99.9154 139.533 -118.912 39.6184 -3.80518 81.7145 318.947 PRESSAVG: 8065000 -36.1024 30.681 -6.094 30.681 -8.75012 -10.5184 -6.09403 -10.5184 43.5755 GPRESSAVG: 8065000 -36.096 30.7418 -6.29901 30.5513 -8.58167 -9.8576 -6.69609 -10.9871 43.3514 TIMING: 8065000 CPU: 21214.8, 0.00330683/step Wall: 21214.8, 0.00330683/step, 1.77742 hours remaining, 210.675781 MB of memory in use. ENERGY: 8065000 621.9226 1907.5982 1855.5273 129.0276 -213030.9436 18089.3666 0.0000 0.0000 34516.9768 -155910.5245 298.8161 -190427.5014 -155815.5000 298.9657 42.4159 74.1086 560408.8610 -0.4257 -0.4421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8065000 PRESSURE: 8066000 421.512 93.0829 -129.534 93.0817 51.2007 76.2801 -129.535 76.281 82.4636 GPRESSURE: 8066000 459.979 115.189 -118.853 57.7019 75.8222 29.159 -97.3384 160.655 122.928 PRESSAVG: 8066000 -8.68813 -8.00634 13.4315 -8.00636 -8.72632 26.8664 13.4315 26.8663 20.8132 GPRESSAVG: 8066000 -8.37112 -8.1719 13.6089 -8.07468 -8.87315 26.4175 13.9044 27.4138 20.7891 TIMING: 8066000 CPU: 21217.4, 0.00260622/step Wall: 21217.4, 0.00260622/step, 1.40012 hours remaining, 210.675781 MB of memory in use. ENERGY: 8066000 620.8130 1901.2442 1874.8894 103.5762 -213117.5599 18352.6632 0.0000 0.0000 34531.0655 -155733.3083 298.9381 -190264.3737 -155646.9626 298.6026 185.0589 219.5765 560867.1661 1.1329 1.1816 PRESSURE: 8067000 -69.1065 -116.004 13.7886 -116.003 -23.8601 92.519 13.7888 92.5191 17.0548 GPRESSURE: 8067000 -68.0745 -67.6524 2.39727 -131.07 19.353 56.9099 38.9481 106.068 80.2642 PRESSAVG: 8067000 3.3062 1.26467 1.43519 1.2647 16.0536 2.87387 1.43518 2.87384 -19.7294 GPRESSAVG: 8067000 3.06284 1.38447 1.44987 1.05186 16.0756 2.62743 1.08253 2.4213 -19.6617 TIMING: 8067000 CPU: 21220, 0.00259851/step Wall: 21220, 0.00259851/step, 1.39526 hours remaining, 210.675781 MB of memory in use. ENERGY: 8067000 656.5142 1896.1280 1866.8469 113.2275 -213233.5631 18217.2411 0.0000 0.0000 34666.8422 -155816.7633 300.1135 -190483.6055 -155723.5326 299.3944 -25.3039 10.5143 563419.6264 -0.1232 -0.1744 PRESSURE: 8068000 -202.32 -48.6545 47.0624 -48.6553 -112.03 71.4599 47.0619 71.4589 -306.482 GPRESSURE: 8068000 -188.539 -65.7595 49.2677 10.9585 -50.3242 -43.2804 61.7659 141.668 -282.802 PRESSAVG: 8068000 1.56791 -16.9543 -0.0559833 -16.9544 -18.8091 -5.11364 -0.0559854 -5.11359 24.5791 GPRESSAVG: 8068000 1.32351 -17.0614 0.784869 -16.7292 -18.9899 -4.78591 0.179842 -5.43562 24.7374 TIMING: 8068000 CPU: 21222.6, 0.00260184/step Wall: 21222.6, 0.00260184/step, 1.39632 hours remaining, 210.675781 MB of memory in use. ENERGY: 8068000 616.5917 1895.7063 1831.2588 118.3729 -212343.2692 17867.1325 0.0000 0.0000 34307.1564 -155707.0506 296.9997 -190014.2070 -155611.4667 299.1959 -206.9439 -173.8882 564450.8562 2.4460 2.3570 LDB: ============= START OF LOAD BALANCING ============== 21226.8 LDB: ============== END OF LOAD BALANCING =============== 21226.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21226.8 LDB: ============= START OF LOAD BALANCING ============== 21227 LDB: Largest compute 5798 load 0.023541 is 19.6% of average load 0.120334 LDB: Average compute 0.001366 is 1.1% of average load 0.120334 LDB: TIME 21227 LOAD: AVG 0.120334 MAX 0.170281 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.738 MB LDB: TIME 21227 LOAD: AVG 0.120334 MAX 0.170281 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: TIME 21227 LOAD: AVG 0.120334 MAX 0.170281 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: ============== END OF LOAD BALANCING =============== 21227 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21227 PRESSURE: 8069000 -265.653 72.949 91.1048 72.9489 -262.613 -64.3791 91.1039 -64.3788 -15.1208 GPRESSURE: 8069000 -237.846 176.067 117.239 122.655 -166.756 -78.6416 106.106 -44.8777 -36.8898 PRESSAVG: 8069000 18.4309 -27.6105 22.5147 -27.6105 -23.361 -4.47666 22.5146 -4.47663 -24.3741 GPRESSAVG: 8069000 18.6242 -27.2887 22.0323 -27.6806 -23.3726 -4.16915 22.6409 -4.16683 -24.6115 TIMING: 8069000 CPU: 21225.2, 0.00261188/step Wall: 21225.2, 0.00261188/step, 1.40098 hours remaining, 211.714844 MB of memory in use. ENERGY: 8069000 639.4499 1900.8819 1851.9535 101.9101 -212570.1053 17827.6276 0.0000 0.0000 34560.5796 -155687.7028 299.1936 -190248.2824 -155595.8233 299.6909 -181.1287 -147.1639 562309.3663 -9.7681 -9.7866 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8070000 WRITING COORDINATES TO RESTART FILE AT STEP 8070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8070000 185.995 77.4671 -147.65 77.4667 -18.1321 50.4996 -147.649 50.5001 -162.864 GPRESSURE: 8070000 198.152 46.9886 -133.18 -17.4615 0.908498 2.37446 -100.988 77.8925 -103.922 PRESSAVG: 8070000 14.303 -0.244904 21.1289 -0.244915 -23.0634 -33.2126 21.1289 -33.2126 30.2752 GPRESSAVG: 8070000 14.4343 -0.0425096 20.9059 -0.103051 -23.1623 -33.1555 21.3087 -33.1333 30.4943 TIMING: 8070000 CPU: 21227.8, 0.00262024/step Wall: 21227.8, 0.00262024/step, 1.40474 hours remaining, 211.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8070000 639.6670 1929.9207 1830.3447 112.9056 -212914.3652 17998.6047 0.0000 0.0000 34414.4598 -155988.4627 297.9286 -190402.9225 -155894.1691 298.8287 1.6664 31.7128 559938.3468 7.1716 7.2554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8070000 PRESSURE: 8071000 -174.928 -146.535 -167.589 -146.536 180.222 163.744 -167.587 163.743 -137.693 GPRESSURE: 8071000 -149.148 -175.211 -163.986 -194.502 266.881 65.6898 -142.237 161.973 -159.069 PRESSAVG: 8071000 6.56267 -11.3871 -20.332 -11.387 -22.4535 -9.99211 -20.332 -9.99216 12.7514 GPRESSAVG: 8071000 6.15091 -11.6599 -20.235 -11.4218 -22.3546 -9.81857 -20.3957 -10.4418 12.8098 TIMING: 8071000 CPU: 21230.5, 0.00261022/step Wall: 21230.5, 0.00261022/step, 1.39864 hours remaining, 211.714844 MB of memory in use. ENERGY: 8071000 624.3198 1911.7854 1819.0168 124.4124 -213111.1455 18243.5304 0.0000 0.0000 34384.5335 -156003.5471 297.6695 -190388.0806 -155908.4922 298.5119 -44.1333 -13.7788 560928.2385 -1.0465 -1.1313 PRESSURE: 8072000 -111.705 112.828 -74.3667 112.827 -171.379 6.64966 -74.3677 6.65084 -232.158 GPRESSURE: 8072000 -71.6274 76.3925 17.2515 166.2 -126.506 -56.8039 -117.814 -24.983 -222.331 PRESSAVG: 8072000 -10.8724 34.9047 32.0273 34.9047 -23.395 2.02306 32.0274 2.02305 35.3424 GPRESSAVG: 8072000 -10.5442 34.5888 32.205 35.3573 -23.5231 1.75572 31.9029 1.99877 35.4 TIMING: 8072000 CPU: 21233.1, 0.00261176/step Wall: 21233.1, 0.00261176/step, 1.39874 hours remaining, 211.714844 MB of memory in use. ENERGY: 8072000 635.4538 1879.3363 1854.9841 109.7393 -212965.0221 18050.2694 0.0000 0.0000 34488.6615 -155946.5776 298.5710 -190435.2391 -155868.9525 298.2248 -171.7470 -140.1548 563620.5061 0.3583 0.4442 LDB: ============= START OF LOAD BALANCING ============== 21237.2 LDB: ============== END OF LOAD BALANCING =============== 21237.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21237.2 LDB: ============= START OF LOAD BALANCING ============== 21237.5 LDB: Largest compute 5798 load 0.023102 is 19.2% of average load 0.120512 LDB: Average compute 0.001362 is 1.1% of average load 0.120512 LDB: TIME 21237.5 LOAD: AVG 0.120512 MAX 0.17168 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21237.5 LOAD: AVG 0.120512 MAX 0.17168 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 21237.5 LOAD: AVG 0.120512 MAX 0.17168 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21237.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21237.5 PRESSURE: 8073000 90.2362 -105.574 137.416 -105.574 -225.904 -66.0238 137.416 -66.0239 75.2317 GPRESSURE: 8073000 96.6192 -73.5127 104.372 -156.556 -180.35 -89.3253 52.2263 -79.7782 115.243 PRESSAVG: 8073000 -5.91426 11.6732 13.3011 11.6732 23.9615 -5.79594 13.3011 -5.79591 -27.9334 GPRESSAVG: 8073000 -5.9476 12.0889 13.2344 11.2182 24.1599 -5.60188 12.9293 -5.68555 -27.9867 TIMING: 8073000 CPU: 21235.7, 0.00262247/step Wall: 21235.7, 0.00262247/step, 1.40375 hours remaining, 213.839844 MB of memory in use. ENERGY: 8073000 641.2584 1884.4260 1852.8524 110.4157 -213324.8946 18292.0034 0.0000 0.0000 34479.3871 -156064.5516 298.4907 -190543.9387 -155965.4900 298.6058 -20.1454 10.5040 562328.2380 -3.2954 -3.2581 PRESSURE: 8074000 -166.556 18.208 153.966 18.2082 -157.991 169.657 153.966 169.656 -69.8602 GPRESSURE: 8074000 -129.364 34.5337 190.715 -15.1734 -118.44 194.987 22.5776 122.798 -45.7431 PRESSAVG: 8074000 13.0656 -11.6183 -25.4776 -11.6183 -17.227 5.57933 -25.4776 5.57934 -3.8578 GPRESSAVG: 8074000 13.1455 -11.6387 -25.482 -11.2458 -17.3126 5.15236 -25.2598 5.65319 -4.06938 TIMING: 8074000 CPU: 21238.3, 0.0026034/step Wall: 21238.3, 0.0026034/step, 1.39282 hours remaining, 213.976562 MB of memory in use. ENERGY: 8074000 615.2312 1915.7554 1849.5702 118.6443 -212583.8603 18003.1999 0.0000 0.0000 34431.8490 -155649.6103 298.0792 -190081.4593 -155552.9384 298.6737 -131.4690 -97.8490 561590.3965 -2.6731 -2.7455 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8075000 WRITING COORDINATES TO RESTART FILE AT STEP 8075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8075000 170.655 -20.347 -94.4606 -20.3478 -166.805 -41.1273 -94.4599 -41.1275 -217.481 GPRESSURE: 8075000 215.795 -61.7214 56.1161 9.0642 -145.777 16.6643 -255.591 8.34315 -185.096 PRESSAVG: 8075000 -14.0187 2.35265 -13.8494 2.35262 10.8677 37.7882 -13.8494 37.7882 -4.71757 GPRESSAVG: 8075000 -14.1666 2.18785 -14.3962 2.23224 10.8669 38.4566 -13.7789 37.5502 -4.6039 TIMING: 8075000 CPU: 21240.9, 0.00263041/step Wall: 21240.9, 0.00263041/step, 1.40654 hours remaining, 213.976562 MB of memory in use. ENERGY: 8075000 676.5798 1895.5265 1848.7996 108.7603 -212845.7313 18090.1330 0.0000 0.0000 34715.1648 -155510.7673 300.5318 -190225.9321 -155420.4003 299.0806 -71.2103 -38.3591 562202.3045 -2.6229 -2.6345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8075000 PRESSURE: 8076000 67.5951 -170.69 1.16775 -170.69 -42.2284 59.369 1.16688 59.3683 189.462 GPRESSURE: 8076000 136.187 -99.3012 -10.9085 -169.478 -5.39241 71.6666 33.4151 58.3235 179.118 PRESSAVG: 8076000 35.1675 15.8567 -42.6675 15.8567 -15.5832 -9.89897 -42.6676 -9.8989 -19.1527 GPRESSAVG: 8076000 35.3805 15.7304 -42.1768 15.8629 -15.7611 -9.78157 -42.79 -10.1778 -19.2028 TIMING: 8076000 CPU: 21243.5, 0.00260088/step Wall: 21243.5, 0.00260088/step, 1.39003 hours remaining, 213.976562 MB of memory in use. ENERGY: 8076000 627.1160 1913.4704 1828.6648 105.7499 -213063.4622 18243.2312 0.0000 0.0000 34475.4792 -155869.7508 298.4569 -190345.2300 -155778.9739 299.0691 71.6095 103.3042 563174.8999 0.1439 0.1389 LDB: ============= START OF LOAD BALANCING ============== 21247.7 LDB: ============== END OF LOAD BALANCING =============== 21247.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21247.7 LDB: ============= START OF LOAD BALANCING ============== 21247.9 LDB: Largest compute 5797 load 0.024065 is 20.0% of average load 0.120379 LDB: Average compute 0.001361 is 1.1% of average load 0.120379 LDB: TIME 21247.9 LOAD: AVG 0.120379 MAX 0.168541 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 21247.9 LOAD: AVG 0.120379 MAX 0.168541 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 21247.9 LOAD: AVG 0.120379 MAX 0.168541 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: ============== END OF LOAD BALANCING =============== 21247.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21247.9 PRESSURE: 8077000 -24.6408 -102.882 -149.605 -102.881 134.5 232.592 -149.605 232.592 76.6673 GPRESSURE: 8077000 27.275 -210.951 -101.818 -50.3943 153.791 233.953 -128.238 138.33 99.2286 PRESSAVG: 8077000 19.8262 -40.01 -19.0953 -40.01 -9.65006 26.293 -19.0953 26.293 2.06842 GPRESSAVG: 8077000 19.789 -40.2432 -18.8293 -40.073 -9.83974 26.0232 -19.3695 26.5402 2.25927 TIMING: 8077000 CPU: 21246.1, 0.00261236/step Wall: 21246.1, 0.00261236/step, 1.39544 hours remaining, 211.457031 MB of memory in use. ENERGY: 8077000 645.7326 1899.1607 1819.2890 107.3629 -212961.1207 18238.4419 0.0000 0.0000 34407.2145 -155843.9191 297.8659 -190251.1336 -155748.6227 298.6971 62.1754 93.4316 562129.4327 4.0815 4.0695 PRESSURE: 8078000 -12.462 49.3265 83.214 49.3264 194.234 136.04 83.2137 136.04 -60.5249 GPRESSURE: 8078000 17.5705 -14.6839 128.162 132.701 261.101 190.035 17.2795 198.749 -44.148 PRESSAVG: 8078000 -55.7675 -21.9345 -6.02696 -21.9345 36.1706 13.3972 -6.02694 13.3972 20.0726 GPRESSAVG: 8078000 -55.9944 -21.6132 -6.47267 -21.8152 36.4421 13.2936 -5.59007 13.4094 19.9251 TIMING: 8078000 CPU: 21248.7, 0.00259717/step Wall: 21248.7, 0.00259717/step, 1.3866 hours remaining, 211.457031 MB of memory in use. ENERGY: 8078000 611.2330 1885.4416 1868.5406 120.4030 -213104.4218 18288.3055 0.0000 0.0000 34625.8513 -155704.6469 299.7587 -190330.4982 -155611.8874 299.2552 40.4156 78.1745 562568.6872 0.1586 0.1243 PRESSURE: 8079000 -97.8146 -15.88 37.3219 -15.8788 -30.2024 23.3037 37.3214 23.3041 87.4038 GPRESSURE: 8079000 -28.3001 -26.1225 -4.41646 74.5478 -20.7154 30.9242 91.1464 20.8457 104.207 PRESSAVG: 8079000 11.2283 8.8754 23.3089 8.87543 -24.8697 -1.71448 23.3089 -1.71443 5.60865 GPRESSAVG: 8079000 11.5506 8.95429 23.1253 8.68608 -25.0345 -1.58145 22.8864 -2.10558 5.61967 TIMING: 8079000 CPU: 21251.3, 0.00260248/step Wall: 21251.3, 0.00260248/step, 1.38871 hours remaining, 211.656250 MB of memory in use. ENERGY: 8079000 644.2319 1867.1822 1858.0097 111.7898 -213156.3175 18248.5570 0.0000 0.0000 34586.6266 -155839.9202 299.4191 -190426.5468 -155745.5123 299.2919 -13.5377 18.3972 562064.4360 -2.6776 -2.6214 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8080000 WRITING COORDINATES TO RESTART FILE AT STEP 8080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8080000 -70.9066 -47.0408 79.9781 -47.0413 14.7619 77.9936 79.9775 77.9937 -146.634 GPRESSURE: 8080000 11.927 -203.869 -21.0425 -21.1617 29.037 25.9404 136.566 53.8458 -152.593 PRESSAVG: 8080000 -20.4455 40.2578 0.549237 40.2579 7.18197 -7.19424 0.549186 -7.19422 22.3675 GPRESSAVG: 8080000 -20.4084 40.3578 0.961198 40.1495 7.21697 -7.54975 0.305575 -6.83271 22.3793 TIMING: 8080000 CPU: 21254, 0.00271248/step Wall: 21254, 0.00271248/step, 1.44666 hours remaining, 211.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8080000 598.3001 1892.2451 1866.3467 118.5370 -212832.9332 18096.2055 0.0000 0.0000 34658.2118 -155603.0871 300.0388 -190261.2989 -155504.4109 299.6141 -67.5930 -37.2096 564536.7559 3.0346 3.0626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8080000 LDB: ============= START OF LOAD BALANCING ============== 21258.2 LDB: ============== END OF LOAD BALANCING =============== 21258.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21258.2 LDB: ============= START OF LOAD BALANCING ============== 21258.5 LDB: Largest compute 5797 load 0.024486 is 20.3% of average load 0.120405 LDB: Average compute 0.001357 is 1.1% of average load 0.120405 LDB: TIME 21258.5 LOAD: AVG 0.120405 MAX 0.169713 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 21258.5 LOAD: AVG 0.120405 MAX 0.169713 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: TIME 21258.5 LOAD: AVG 0.120405 MAX 0.169713 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21258.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21258.5 PRESSURE: 8081000 23.9533 45.3354 -157.047 45.3342 230.597 -66.5108 -157.046 -66.5112 -119.486 GPRESSURE: 8081000 32.179 -48.0519 -90.5928 40.7892 276.499 -97.5025 -163.826 -14.641 -88.409 PRESSAVG: 8081000 8.14317 26.3333 11.0696 26.3333 5.55693 -0.262153 11.0696 -0.262139 -13.0123 GPRESSAVG: 8081000 8.31499 26.1232 10.8376 26.3675 5.41596 -0.0606256 11.3067 -0.446876 -13.0789 TIMING: 8081000 CPU: 21256.7, 0.00261382/step Wall: 21256.7, 0.00261382/step, 1.39331 hours remaining, 211.906250 MB of memory in use. ENERGY: 8081000 645.1513 1902.5852 1823.4835 101.8096 -213101.4982 18279.7556 0.0000 0.0000 34494.6907 -155854.0224 298.6232 -190348.7131 -155762.1043 299.8604 45.0214 73.4230 562590.8667 0.2293 0.2174 PRESSURE: 8082000 69.4478 -45.3864 -84.7242 -45.3863 -25.0936 -47.4787 -84.7257 -47.4782 -139.325 GPRESSURE: 8082000 74.2292 -76.3241 -86.8759 37.3128 18.6799 -19.9401 -199.725 -23.0974 -85.7875 PRESSAVG: 8082000 7.66421 -33.6404 4.42724 -33.6405 34.9898 -17.1758 4.42725 -17.1758 -37.1247 GPRESSAVG: 8082000 8.08882 -33.6033 4.63645 -33.349 35.0264 -17.1913 4.72249 -17.5978 -37.5712 TIMING: 8082000 CPU: 21259.3, 0.00260162/step Wall: 21259.3, 0.00260162/step, 1.38608 hours remaining, 212.109375 MB of memory in use. ENERGY: 8082000 669.2296 1816.4248 1847.2301 110.1100 -213021.2074 18186.0366 0.0000 0.0000 34529.1451 -155863.0311 298.9215 -190392.1763 -155767.1100 299.8835 -31.6570 2.3739 561858.1040 1.8431 1.8480 PRESSURE: 8083000 -38.9322 -107.683 -23.5007 -107.683 26.8469 -110.7 -23.5021 -110.699 90.7466 GPRESSURE: 8083000 13.1751 -130.026 11.6429 -79.5792 52.1115 -88.2679 -52.5236 -156.727 118.306 PRESSAVG: 8083000 6.23736 -12.0672 -0.559037 -12.0672 -21.8972 -60.6885 -0.559014 -60.6885 7.6775 GPRESSAVG: 8083000 5.9763 -12.1598 -0.137294 -12.3337 -22.2056 -60.1823 -0.858803 -60.7745 8.33295 TIMING: 8083000 CPU: 21261.9, 0.00260472/step Wall: 21261.9, 0.00260472/step, 1.38701 hours remaining, 212.312500 MB of memory in use. ENERGY: 8083000 624.2342 1960.9859 1876.4903 108.2583 -212990.9725 18316.7533 0.0000 0.0000 34754.4672 -155349.7833 300.8721 -190104.2505 -155254.8826 299.8311 26.2205 61.1974 563556.5396 -2.6608 -2.6321 PRESSURE: 8084000 -290.363 -16.0171 -5.43121 -16.0174 119.341 -42.5089 -5.43051 -42.5093 -220.285 GPRESSURE: 8084000 -247.914 -63.9454 -58.5346 16.3973 177.123 12.2306 29.9378 -33.7507 -214.432 PRESSAVG: 8084000 -4.20248 13.2654 6.72702 13.2654 15.6837 -20.8835 6.72701 -20.8835 -19.9498 GPRESSAVG: 8084000 -4.05193 13.4291 6.62303 13.1374 15.8601 -21.1388 6.75005 -20.4667 -20.2509 TIMING: 8084000 CPU: 21264.5, 0.00260039/step Wall: 21264.5, 0.00260039/step, 1.38399 hours remaining, 212.312500 MB of memory in use. ENERGY: 8084000 646.9129 1886.7119 1822.7125 104.6896 -212617.8193 18052.0196 0.0000 0.0000 34650.2668 -155454.5060 299.9700 -190104.7728 -155359.4122 300.2007 -130.4358 -95.0744 562185.0305 -2.8229 -2.8142 LDB: ============= START OF LOAD BALANCING ============== 21268.6 LDB: ============== END OF LOAD BALANCING =============== 21268.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21268.6 LDB: ============= START OF LOAD BALANCING ============== 21268.9 LDB: Largest compute 5797 load 0.023567 is 19.6% of average load 0.120307 LDB: Average compute 0.001357 is 1.1% of average load 0.120307 LDB: TIME 21268.9 LOAD: AVG 0.120307 MAX 0.167712 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 21268.9 LOAD: AVG 0.120307 MAX 0.167712 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 21268.9 LOAD: AVG 0.120307 MAX 0.167712 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 21268.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21268.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8085000 WRITING COORDINATES TO RESTART FILE AT STEP 8085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8085000 -73.0561 -26.9962 -102.946 -26.9959 1.0963 -55.9823 -102.945 -55.9815 -78.7295 GPRESSURE: 8085000 -16.9445 -96.1326 -33.205 50.2602 38.4312 -26.8182 -203.784 -18.3654 -64.1151 PRESSAVG: 8085000 -15.282 18.2583 16.82 18.2583 -4.1388 -2.40514 16.82 -2.40514 12.7144 GPRESSAVG: 8085000 -15.346 17.7428 16.8128 18.4685 -4.01285 -2.72047 16.9233 -2.22163 12.504 TIMING: 8085000 CPU: 21267.1, 0.0026243/step Wall: 21267.1, 0.0026243/step, 1.39598 hours remaining, 210.230469 MB of memory in use. ENERGY: 8085000 628.4340 1867.5397 1858.5230 104.2397 -212279.1977 18019.9891 0.0000 0.0000 34714.8890 -155085.5832 300.5295 -189800.4722 -154992.8609 300.5033 -50.2298 -14.2095 563916.8915 -2.2355 -2.2849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8085000 WRITING VELOCITIES TO RESTART FILE AT STEP 8085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8086000 -23.6079 65.7004 -176.391 65.7002 -5.51013 -42.6845 -176.391 -42.6847 -163.714 GPRESSURE: 8086000 55.3761 -108.473 -147.856 133.133 22.2138 -97.702 -119.101 -17.5365 -167.686 PRESSAVG: 8086000 5.50241 18.2062 -6.0306 18.2061 0.200068 2.70633 -6.03064 2.70632 -3.2921 GPRESSAVG: 8086000 5.47119 18.5712 -6.47364 18.2697 0.112942 3.05565 -5.82141 2.67989 -3.17843 TIMING: 8086000 CPU: 21269.7, 0.00261584/step Wall: 21269.7, 0.00261584/step, 1.39075 hours remaining, 210.246094 MB of memory in use. ENERGY: 8086000 626.2670 1820.3713 1839.1646 100.7626 -212414.8786 18124.7374 0.0000 0.0000 34609.4728 -155294.1027 299.6169 -189903.5755 -155197.2757 300.2437 -64.2774 -30.0319 564190.3624 0.8035 0.8019 PRESSURE: 8087000 -47.795 114.987 47.2826 114.988 93.8782 43.5409 47.2825 43.5409 111.426 GPRESSURE: 8087000 0.536524 112.273 30.2779 68.3951 93.5366 23.0974 72.405 51.9973 165.593 PRESSAVG: 8087000 28.7448 32.9234 -0.276211 32.9233 -32.4936 8.23436 -0.276198 8.23438 39.9627 GPRESSAVG: 8087000 28.5797 32.4918 -0.143863 33.3588 -32.406 8.07257 -0.196146 8.0067 39.9414 TIMING: 8087000 CPU: 21272.3, 0.00259882/step Wall: 21272.3, 0.00259882/step, 1.38098 hours remaining, 210.246094 MB of memory in use. ENERGY: 8087000 649.5130 1892.3379 1878.8770 117.5245 -212265.5886 18129.0565 0.0000 0.0000 34590.2119 -155008.0677 299.4501 -189598.2796 -154912.1186 300.6477 52.5029 86.5554 563626.1406 12.0713 12.0384 PRESSURE: 8088000 286.925 21.3925 77.8034 21.3938 104.545 19.0396 77.8037 19.0394 27.53 GPRESSURE: 8088000 266.335 95.5955 19.7883 -46.22 140.047 50.0254 57.5722 37.6064 125.325 PRESSAVG: 8088000 11.5633 19.9703 14.5351 19.9703 -17.8099 5.83825 14.5351 5.8382 -2.22329 GPRESSAVG: 8088000 11.5249 20.3901 14.6694 19.7768 -17.8755 5.85951 14.6162 5.68168 -2.10405 TIMING: 8088000 CPU: 21274.9, 0.00260631/step Wall: 21274.9, 0.00260631/step, 1.38424 hours remaining, 210.246094 MB of memory in use. ENERGY: 8088000 639.4845 1882.8381 1863.7422 106.5644 -212982.0759 18274.2542 0.0000 0.0000 34785.2824 -155429.9103 301.1389 -190215.1927 -155331.1985 300.6532 139.6664 177.2354 561837.2892 -2.8233 -2.8182 LDB: ============= START OF LOAD BALANCING ============== 21279.1 LDB: ============== END OF LOAD BALANCING =============== 21279.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21279.1 LDB: ============= START OF LOAD BALANCING ============== 21279.3 LDB: Largest compute 5797 load 0.023225 is 19.3% of average load 0.120479 LDB: Average compute 0.001357 is 1.1% of average load 0.120479 LDB: TIME 21279.3 LOAD: AVG 0.120479 MAX 0.169036 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 21279.3 LOAD: AVG 0.120479 MAX 0.169036 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: TIME 21279.3 LOAD: AVG 0.120479 MAX 0.169036 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21279.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21279.3 PRESSURE: 8089000 167.197 20.6253 -4.9409 20.6244 114.509 110.456 -4.94209 110.456 98.67 GPRESSURE: 8089000 210.356 53.4464 94.2152 -2.98508 141.945 90.8954 23.6241 110.485 128.137 PRESSAVG: 8089000 -9.01671 56.8527 14.7916 56.8527 -37.4792 7.02827 14.7916 7.02825 37.8497 GPRESSAVG: 8089000 -8.82559 56.8816 15.1999 57.083 -37.3176 7.40358 14.5417 6.98582 37.5852 TIMING: 8089000 CPU: 21277.5, 0.00261962/step Wall: 21277.5, 0.00261962/step, 1.39058 hours remaining, 211.003906 MB of memory in use. ENERGY: 8089000 630.7930 1865.9178 1872.4085 113.2283 -213105.8404 18451.1846 0.0000 0.0000 34424.6927 -155747.6155 298.0172 -190172.3081 -155656.2314 300.3034 126.7918 160.1458 563654.7734 -2.8821 -2.8527 PRESSURE: 8090000 70.9683 1.41235 -14.3575 1.41152 -305.586 0.36423 -14.3577 0.362804 127.831 GPRESSURE: 8090000 127.274 65.2901 8.60202 -61.1015 -315.346 2.11934 -75.167 8.13712 185.661 PRESSAVG: 8090000 50.58 15.7797 7.55609 15.7796 -34.2047 -4.61856 7.5561 -4.61861 6.15105 GPRESSAVG: 8090000 50.517 15.6686 7.36122 15.7832 -34.1613 -4.78028 7.1214 -4.50181 6.21814 TIMING: 8090000 CPU: 21280.1, 0.00260966/step Wall: 21280.1, 0.00260966/step, 1.38457 hours remaining, 211.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8090000 637.2282 1857.1906 1840.9660 98.4082 -212560.7452 17954.9870 0.0000 0.0000 34600.3736 -155571.5916 299.5381 -190171.9652 -155476.2983 299.6036 -35.5958 -0.8036 561099.0022 7.5088 7.5246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8090000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8090000 WRITING COORDINATES TO RESTART FILE AT STEP 8090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8091000 131.973 -20.505 52.5916 -20.5059 -105.379 174.758 52.5923 174.757 80.8453 GPRESSURE: 8091000 124.452 34.3055 72.2539 -73.4079 -101.038 192.954 -30.8221 150.189 186.31 PRESSAVG: 8091000 -13.626 -5.59216 3.38618 -5.59217 -0.0786166 9.21305 3.38617 9.21307 21.7899 GPRESSAVG: 8091000 -13.4799 -5.7358 3.32016 -5.4453 -0.294337 9.76862 3.72939 8.52379 21.8669 TIMING: 8091000 CPU: 21282.8, 0.00263209/step Wall: 21282.8, 0.00263209/step, 1.39574 hours remaining, 211.140625 MB of memory in use. ENERGY: 8091000 642.3721 1882.8636 1826.9520 101.8942 -212445.9775 18031.2378 0.0000 0.0000 34717.0586 -155243.5992 300.5482 -189960.6577 -155148.7105 300.1139 35.8133 69.9079 562901.7648 2.6951 2.6976 PRESSURE: 8092000 10.7435 -65.6194 -51.4402 -65.6191 18.3299 -44.9873 -51.4396 -44.9857 -146.669 GPRESSURE: 8092000 64.2685 -52.0409 -40.8249 -6.47181 38.5778 16.4385 -8.89195 1.31036 -134.443 PRESSAVG: 8092000 -0.752803 12.9283 -14.9535 12.9282 -29.1681 -19.1252 -14.9535 -19.1252 32.2666 GPRESSAVG: 8092000 -0.852117 13.0718 -15.38 13.0175 -28.9969 -19.4661 -14.9383 -18.4628 32.0686 TIMING: 8092000 CPU: 21285.4, 0.00260507/step Wall: 21285.4, 0.00260507/step, 1.38069 hours remaining, 211.140625 MB of memory in use. ENERGY: 8092000 653.0649 1833.4258 1834.3652 111.6690 -213012.5944 18160.0515 0.0000 0.0000 34912.0146 -155508.0034 302.2360 -190420.0180 -155419.8675 300.0803 -39.1986 -10.5323 562632.5115 0.7819 0.7399 LDB: ============= START OF LOAD BALANCING ============== 21289.5 LDB: ============== END OF LOAD BALANCING =============== 21289.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21289.5 LDB: ============= START OF LOAD BALANCING ============== 21289.8 LDB: Largest compute 5798 load 0.024924 is 20.7% of average load 0.120425 LDB: Average compute 0.001360 is 1.1% of average load 0.120425 LDB: TIME 21289.8 LOAD: AVG 0.120425 MAX 0.173638 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 21289.8 LOAD: AVG 0.120425 MAX 0.173638 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 21289.8 LOAD: AVG 0.120425 MAX 0.173638 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: ============== END OF LOAD BALANCING =============== 21289.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21289.8 PRESSURE: 8093000 237.914 203.771 -20.2146 203.77 259.138 34.5187 -20.2148 34.5188 305.818 GPRESSURE: 8093000 301.604 146.296 -74.3688 149.056 275.785 -4.07376 -1.61736 34.021 315.349 PRESSAVG: 8093000 51.3778 -18.8859 -20.8434 -18.8859 -5.75474 -25.7666 -20.8434 -25.7666 -31.2662 GPRESSAVG: 8093000 51.583 -19.1584 -20.5412 -19.3536 -5.82933 -26.0855 -21.0615 -25.3479 -31.2667 TIMING: 8093000 CPU: 21288, 0.00262334/step Wall: 21288, 0.00262334/step, 1.38964 hours remaining, 211.269531 MB of memory in use. ENERGY: 8093000 636.1229 1932.4160 1843.4824 113.4280 -213040.5709 18407.7006 0.0000 0.0000 34508.9898 -155598.4312 298.7470 -190107.4209 -155507.9281 300.1016 267.6238 297.5792 559776.5267 4.7856 4.8290 PRESSURE: 8094000 185.002 -102.547 10.7227 -102.547 -68.5428 42.0101 10.7231 42.0091 -44.6728 GPRESSURE: 8094000 226.873 -81.3715 -26.8758 -149.998 -63.0534 7.07546 60.2375 -21.0876 -11.902 PRESSAVG: 8094000 0.90676 20.1024 20.0001 20.1024 -0.178167 -2.96499 20 -2.965 1.05145 GPRESSAVG: 8094000 0.75943 20.0609 19.8408 20.319 -0.00250451 -3.09303 19.9808 -3.07545 1.07485 TIMING: 8094000 CPU: 21290.6, 0.00260548/step Wall: 21290.6, 0.00260548/step, 1.37946 hours remaining, 211.269531 MB of memory in use. ENERGY: 8094000 606.4769 1839.9508 1832.4474 110.0967 -212692.1003 18117.1509 0.0000 0.0000 34687.1279 -155498.8497 300.2891 -190185.9776 -155397.4199 300.2660 23.9288 50.6392 561374.1575 0.5933 0.6106 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8095000 WRITING COORDINATES TO RESTART FILE AT STEP 8095000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8095000 -102.051 98.0561 115.152 98.057 8.24464 62.4634 115.154 62.4635 42.511 GPRESSURE: 8095000 -34.1021 158.527 73.7246 50.2562 -6.3796 115.731 107.974 73.2227 100.159 PRESSAVG: 8095000 38.8898 0.174447 20.5482 0.174477 -45.0393 6.46554 20.5482 6.46554 -6.68639 GPRESSAVG: 8095000 38.8917 -0.0831477 20.7703 0.359274 -45.0104 6.60092 20.7157 6.16835 -6.68521 TIMING: 8095000 CPU: 21293.3, 0.0026631/step Wall: 21293.3, 0.0026631/step, 1.40922 hours remaining, 211.597656 MB of memory in use. ENERGY: 8095000 665.7626 1849.6404 1821.2471 116.8537 -212989.9674 18308.4970 0.0000 0.0000 34567.6791 -155660.2875 299.2551 -190227.9666 -155560.9843 299.9935 -17.0984 19.8924 562917.2034 -4.2786 -4.2680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8095000 WRITING VELOCITIES TO RESTART FILE AT STEP 8095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8096000 -177.246 49.8028 -9.66735 49.8024 110.637 -10.3187 -9.66924 -10.3202 -89.0578 GPRESSURE: 8096000 -141.134 -26.1961 -43.4816 61.7922 112.874 34.6244 1.09685 79.4092 -43.9567 PRESSAVG: 8096000 -12.9652 11.8677 25.0945 11.8677 3.13656 18.0644 25.0945 18.0644 13.3774 GPRESSAVG: 8096000 -12.9908 12.5829 25.1319 11.4331 3.24312 17.9642 24.769 17.8355 13.498 TIMING: 8096000 CPU: 21295.9, 0.00260771/step Wall: 21295.9, 0.00260771/step, 1.37919 hours remaining, 211.597656 MB of memory in use. ENERGY: 8096000 623.3837 1930.7952 1834.4801 102.9301 -212853.5687 18031.8396 0.0000 0.0000 34750.7408 -155579.3992 300.8398 -190330.1400 -155477.8505 299.4704 -51.8888 -24.0723 561669.2658 1.1829 1.2501 LDB: ============= START OF LOAD BALANCING ============== 21300 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21300 LDB: =============== DONE WITH MIGRATION ================ 21300 LDB: ============= START OF LOAD BALANCING ============== 21300.3 LDB: Largest compute 5797 load 0.025116 is 20.9% of average load 0.120381 LDB: Average compute 0.001356 is 1.1% of average load 0.120381 LDB: TIME 21300.3 LOAD: AVG 0.120381 MAX 0.171486 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 21300.3 LOAD: AVG 0.120381 MAX 0.171486 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: TIME 21300.3 LOAD: AVG 0.120381 MAX 0.171486 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.527 MB LDB: ============== END OF LOAD BALANCING =============== 21300.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21300.3 PRESSURE: 8097000 147.774 62.8233 126.381 62.8243 -270.219 43.0067 126.381 43.0068 20.6576 GPRESSURE: 8097000 186.774 6.01116 45.6582 121.256 -266.421 95.7557 138.568 0.549928 72.9372 PRESSAVG: 8097000 6.88952 11.6566 9.96962 11.6566 14.0437 -5.14202 9.96962 -5.14205 -16.2159 GPRESSAVG: 8097000 7.08721 11.5308 9.77523 11.6433 13.8785 -5.01183 10.2318 -4.68449 -16.1588 TIMING: 8097000 CPU: 21298.5, 0.00261203/step Wall: 21298.5, 0.00261203/step, 1.38075 hours remaining, 212.039062 MB of memory in use. ENERGY: 8097000 659.1386 1889.9656 1853.0700 109.8237 -212909.9218 18103.4363 0.0000 0.0000 34724.6319 -155569.8557 300.6138 -190294.4876 -155475.8960 299.2454 -33.9290 -2.2367 561103.7080 1.5724 1.6023 PRESSURE: 8098000 54.1637 150.924 148.171 150.924 44.1228 -175.436 148.17 -175.435 -145.108 GPRESSURE: 8098000 59.5261 164.455 158.713 165.824 118.613 -148.668 94.7995 -180.932 -129.002 PRESSAVG: 8098000 0.797264 12.9396 5.41599 12.9395 18.2681 -6.82931 5.416 -6.82932 -9.35464 GPRESSAVG: 8098000 0.738498 12.8237 6.21362 13.1247 18.5923 -6.81236 4.9678 -7.10248 -9.45287 TIMING: 8098000 CPU: 21301.1, 0.00259708/step Wall: 21301.1, 0.00259708/step, 1.37213 hours remaining, 212.496094 MB of memory in use. ENERGY: 8098000 620.9381 1910.0187 1842.0019 106.5155 -212605.4800 18085.0462 0.0000 0.0000 34625.5017 -155415.4580 299.7556 -190040.9597 -155318.2321 300.3005 -15.6072 16.3789 561646.6163 3.2369 3.2926 PRESSURE: 8099000 105.116 75.8318 216.019 75.8321 -4.64472 19.383 216.018 19.3833 -100.116 GPRESSURE: 8099000 142.606 125.016 63.0077 58.2689 6.80807 -13.6194 253.029 -33.9679 -54.9013 PRESSAVG: 8099000 -3.13517 24.0224 -15.8675 24.0224 9.009 -36.4356 -15.8675 -36.4357 -10.6618 GPRESSAVG: 8099000 -2.87001 23.7309 -16.4904 24.3687 8.75026 -36.4555 -15.2668 -36.3407 -10.626 TIMING: 8099000 CPU: 21303.7, 0.00260626/step Wall: 21303.7, 0.00260626/step, 1.37625 hours remaining, 212.496094 MB of memory in use. ENERGY: 8099000 668.0920 1950.0568 1841.5847 110.3464 -212526.9344 17974.9104 0.0000 0.0000 34704.8324 -155277.1117 300.4424 -189981.9441 -155177.3658 301.0377 0.1183 31.5043 561415.9938 -1.5960 -1.5819 PRESSURE: 8100000 27.3475 32.4831 -185.554 32.4834 157.562 114.773 -185.553 114.775 249.462 GPRESSURE: 8100000 84.469 -58.8646 -201.835 63.96 164.24 62.7007 -138.329 13.2598 291.973 PRESSAVG: 8100000 -8.03485 -15.1151 -20.8509 -15.1151 1.74204 1.36429 -20.8509 1.36428 3.47575 GPRESSAVG: 8100000 -8.05818 -15.0051 -20.6617 -15.0012 1.85012 1.15951 -21.3028 1.48799 3.23627 TIMING: 8100000 CPU: 21306.3, 0.00260271/step Wall: 21306.3, 0.00260271/step, 1.37365 hours remaining, 212.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8100000 647.5741 1880.4445 1845.0198 110.4468 -212769.6404 18285.4519 0.0000 0.0000 34650.8900 -155349.8133 299.9754 -190000.7032 -155249.0417 300.0098 144.7905 180.2275 561517.1424 -0.9390 -0.9906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8100000 WRITING COORDINATES TO RESTART FILE AT STEP 8100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21310.5 LDB: ============== END OF LOAD BALANCING =============== 21310.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21310.5 LDB: ============= START OF LOAD BALANCING ============== 21310.8 LDB: Largest compute 5797 load 0.024712 is 20.5% of average load 0.120354 LDB: Average compute 0.001358 is 1.1% of average load 0.120354 LDB: TIME 21310.8 LOAD: AVG 0.120354 MAX 0.172636 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21310.8 LOAD: AVG 0.120354 MAX 0.172636 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: TIME 21310.8 LOAD: AVG 0.120354 MAX 0.172636 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21310.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21310.8 PRESSURE: 8101000 -28.9869 -67.534 -81.9813 -67.5342 10.038 186.068 -81.981 186.067 1.02101 GPRESSURE: 8101000 10.862 -105.769 -184.093 -78.9578 25.2857 123.608 26.6481 207.546 44.6884 PRESSAVG: 8101000 -28.7659 11.8425 8.09633 11.8426 14.2684 10.5376 8.09632 10.5376 18.1471 GPRESSAVG: 8101000 -28.9003 12.4475 8.28777 11.6249 14.2629 10.7033 8.38534 10.5738 18.1211 TIMING: 8101000 CPU: 21309, 0.00268742/step Wall: 21309, 0.00268742/step, 1.41762 hours remaining, 211.527344 MB of memory in use. ENERGY: 8101000 618.0893 1849.5915 1851.6223 96.0895 -212527.9087 17983.4877 0.0000 0.0000 34555.0353 -155573.9931 299.1456 -190129.0284 -155484.1866 299.9514 -5.9760 26.9454 561271.0562 1.2165 1.1612 PRESSURE: 8102000 -82.7367 -5.86966 16.1818 -5.86969 -138.08 -171.993 16.1821 -171.992 -34.0305 GPRESSURE: 8102000 -22.8932 -9.00029 69.0978 -32.2802 -51.7868 -106.888 41.0791 -192.099 -71.9361 PRESSAVG: 8102000 17.7138 19.8096 -27.799 19.8096 -23.9127 14.7632 -27.799 14.7632 23.9639 GPRESSAVG: 8102000 17.5196 19.3606 -27.7764 20.2999 -23.8607 14.6612 -28.1034 14.9998 24.016 TIMING: 8102000 CPU: 21311.6, 0.0025933/step Wall: 21311.6, 0.0025933/step, 1.36724 hours remaining, 211.527344 MB of memory in use. ENERGY: 8102000 631.4401 1859.2765 1839.4219 105.5989 -213023.2404 18126.2425 0.0000 0.0000 34693.1375 -155768.1230 300.3412 -190461.2606 -155677.0849 299.7475 -84.9491 -48.8720 562189.9257 5.9217 5.8916 PRESSURE: 8103000 -111.384 -32.0266 6.02507 -32.027 -38.9464 -55.4554 6.02617 -55.4566 -275.368 GPRESSURE: 8103000 -81.0782 -91.2003 54.0245 9.11332 -2.39126 2.65661 -19.8516 -86.4319 -248.844 PRESSAVG: 8103000 0.380633 -1.26416 -16.6442 -1.26411 3.4533 -10.2949 -16.6442 -10.2949 -5.57984 GPRESSAVG: 8103000 0.546991 -0.863808 -16.513 -1.36925 3.34856 -10.0877 -16.6434 -10.8845 -5.3585 TIMING: 8103000 CPU: 21314.2, 0.00259837/step Wall: 21314.2, 0.00259837/step, 1.3692 hours remaining, 211.593750 MB of memory in use. ENERGY: 8103000 659.1678 1892.3011 1864.1655 114.8109 -212554.6092 17921.4492 0.0000 0.0000 34455.3337 -155647.3810 298.2825 -190102.7147 -155553.0385 299.3557 -141.8994 -110.7712 563151.0431 -0.5820 -0.4876 PRESSURE: 8104000 -15.7726 25.1909 23.8129 25.1926 393.489 -4.10945 23.8127 -4.10847 269.618 GPRESSURE: 8104000 44.0865 12.0795 38.7089 54.1252 423.675 -111.252 38.9225 58.5611 265.621 PRESSAVG: 8104000 -4.6386 29.711 24.6233 29.711 -10.3618 -40.2823 24.6233 -40.2823 22.3963 GPRESSAVG: 8104000 -4.85034 29.4722 24.1117 29.5351 -10.3537 -40.1274 24.6461 -40.4684 22.5581 TIMING: 8104000 CPU: 21316.8, 0.00259376/step Wall: 21316.8, 0.00259376/step, 1.36605 hours remaining, 211.593750 MB of memory in use. ENERGY: 8104000 646.6028 1844.8400 1834.3925 115.9041 -212790.5819 18337.2669 0.0000 0.0000 34654.5521 -155357.0235 300.0071 -190011.5756 -155265.0968 300.1845 215.7780 244.4609 561614.7283 2.4653 2.4514 LDB: ============= START OF LOAD BALANCING ============== 21320.9 LDB: ============== END OF LOAD BALANCING =============== 21320.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21320.9 LDB: ============= START OF LOAD BALANCING ============== 21321.2 LDB: Largest compute 5797 load 0.024194 is 20.1% of average load 0.120380 LDB: Average compute 0.001352 is 1.1% of average load 0.120380 LDB: TIME 21321.2 LOAD: AVG 0.12038 MAX 0.168869 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.906 MB LDB: TIME 21321.2 LOAD: AVG 0.12038 MAX 0.168869 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: TIME 21321.2 LOAD: AVG 0.12038 MAX 0.168869 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: ============== END OF LOAD BALANCING =============== 21321.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21321.2 PRESSURE: 8105000 -179.619 -127.133 -2.18783 -127.132 39.1674 -49.0357 -2.18896 -49.0358 -58.5503 GPRESSURE: 8105000 -131.585 -220.8 -20.0215 -120.387 76.5535 -69.5984 55.9662 -22.8439 -39.1453 PRESSAVG: 8105000 -26.5499 23.2912 11.4871 23.2912 -34.7615 -13.1407 11.4871 -13.1407 49.5333 GPRESSAVG: 8105000 -26.5421 22.9687 11.7531 23.5775 -34.6456 -12.9954 11.7647 -12.9255 49.6023 TIMING: 8105000 CPU: 21319.4, 0.00260521/step Wall: 21319.4, 0.00260521/step, 1.37135 hours remaining, 211.453125 MB of memory in use. ENERGY: 8105000 584.3549 1890.0355 1813.3584 114.6004 -212771.3207 18026.9132 0.0000 0.0000 34705.3323 -155636.7260 300.4467 -190342.0583 -155546.0218 299.7714 -66.3338 -31.3923 561721.0783 -3.9261 -3.8618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8105000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8105000 WRITING COORDINATES TO RESTART FILE AT STEP 8105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8106000 -1.87483 18.722 62.1119 18.723 39.3122 151.831 62.1115 151.831 -50.3194 GPRESSURE: 8106000 22.6164 -75.0899 52.5594 -27.1216 22.6734 175.665 129.395 129.693 30.5755 PRESSAVG: 8106000 -8.9607 10.1063 9.25183 10.1063 31.0043 -5.2595 9.25183 -5.25946 -29.6897 GPRESSAVG: 8106000 -9.16633 10.2779 9.32317 9.78612 31.1086 -5.4288 9.07236 -5.45858 -29.562 TIMING: 8106000 CPU: 21322.1, 0.00276786/step Wall: 21322.1, 0.00276786/step, 1.4562 hours remaining, 211.652344 MB of memory in use. ENERGY: 8106000 599.2936 1944.1682 1843.6050 96.7251 -212629.3931 18106.0454 0.0000 0.0000 34575.9204 -155463.6355 299.3264 -190039.5559 -155370.4059 299.4821 -4.2940 25.2884 563412.1026 -2.5487 -2.5399 PRESSURE: 8107000 -68.3241 -81.0755 -79.9277 -81.0762 155.233 22.8577 -79.9288 22.8578 288.324 GPRESSURE: 8107000 22.917 -39.0133 -82.1106 -10.2223 141.364 -4.12176 -92.2463 -20.6111 307.372 PRESSAVG: 8107000 -44.4458 20.0732 -4.32134 20.0732 20.2065 5.01255 -4.3214 5.01252 41.637 GPRESSAVG: 8107000 -43.9606 20.1921 -4.24487 20.1663 20.2088 4.90711 -4.6175 4.93373 41.4626 TIMING: 8107000 CPU: 21324.7, 0.00259652/step Wall: 21324.7, 0.00259652/step, 1.36534 hours remaining, 211.652344 MB of memory in use. ENERGY: 8107000 611.0381 1929.6548 1813.3617 110.9939 -212804.6110 18158.0416 0.0000 0.0000 34535.1147 -155646.4062 298.9731 -190181.5209 -155552.3468 299.8625 125.0777 157.2177 560082.0541 5.7992 5.9036 PRESSURE: 8108000 77.622 80.8824 108.191 80.8838 -68.401 162.31 108.191 162.308 -113.736 GPRESSURE: 8108000 121.196 72.534 119.269 118.266 -31.4539 125.789 63.3361 125.669 -91.6227 PRESSAVG: 8108000 21.8341 13.2761 -27.8686 13.2761 0.307526 -20.7451 -27.8686 -20.7451 -39.7208 GPRESSAVG: 8108000 21.6004 13.1586 -27.9093 12.8809 0.302719 -20.8721 -27.8178 -20.3342 -39.6443 TIMING: 8108000 CPU: 21327.3, 0.00260092/step Wall: 21327.3, 0.00260092/step, 1.36693 hours remaining, 211.636719 MB of memory in use. ENERGY: 8108000 641.3785 1898.3166 1844.6791 112.1789 -213033.9866 18151.7339 0.0000 0.0000 34546.2666 -155839.4330 299.0697 -190385.6995 -155748.1249 299.7247 -34.8385 -0.6270 562422.3160 -5.8597 -5.9137 LDB: ============= START OF LOAD BALANCING ============== 21331.5 LDB: ============== END OF LOAD BALANCING =============== 21331.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21331.5 LDB: ============= START OF LOAD BALANCING ============== 21331.7 LDB: Largest compute 5797 load 0.024673 is 20.5% of average load 0.120331 LDB: Average compute 0.001350 is 1.1% of average load 0.120331 LDB: TIME 21331.8 LOAD: AVG 0.120331 MAX 0.168625 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.891 MB LDB: TIME 21331.8 LOAD: AVG 0.120331 MAX 0.168625 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: TIME 21331.8 LOAD: AVG 0.120331 MAX 0.168625 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: ============== END OF LOAD BALANCING =============== 21331.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21331.8 PRESSURE: 8109000 -100.508 -25.0321 -19.1053 -25.0341 -47.1894 -94.3527 -19.1059 -94.3542 -143.524 GPRESSURE: 8109000 -54.904 -32.7609 33.6671 30.9986 -52.6741 -26.2506 -49.7471 -165.58 -85.4758 PRESSAVG: 8109000 33.0118 4.52105 -11.355 4.52107 -41.7118 -13.7296 -11.355 -13.7296 -13.7413 GPRESSAVG: 8109000 32.7749 4.94194 -10.8303 4.65671 -41.5053 -13.8093 -11.2945 -13.8814 -13.5265 TIMING: 8109000 CPU: 21330, 0.0026115/step Wall: 21330, 0.0026115/step, 1.37176 hours remaining, 212.421875 MB of memory in use. ENERGY: 8109000 623.5745 1862.1326 1818.5314 105.3305 -212609.4658 18012.4524 0.0000 0.0000 34425.0055 -155762.4390 298.0199 -190187.4445 -155658.8189 298.8490 -97.0737 -64.3513 562628.6692 -7.4804 -7.4190 PRESSURE: 8110000 -39.8783 3.74517 -108.772 3.74628 238.491 -0.511544 -108.774 -0.51155 -167.405 GPRESSURE: 8110000 -54.6049 -29.8746 -91.316 28.5612 273.292 -12.9442 -59.349 36.5069 -77.9511 PRESSAVG: 8110000 -32.5182 -3.40479 5.93456 -3.40482 8.91281 -7.40167 5.93452 -7.40171 20.5674 GPRESSAVG: 8110000 -32.4084 -3.54574 5.26049 -3.43862 8.88292 -7.10597 5.58708 -7.03725 20.704 TIMING: 8110000 CPU: 21332.5, 0.00259465/step Wall: 21332.5, 0.00259465/step, 1.36219 hours remaining, 212.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8110000 652.6157 1847.6814 1884.1569 112.6325 -212847.7701 18168.9728 0.0000 0.0000 34469.2819 -155712.4289 298.4032 -190181.7108 -155623.7408 299.0781 10.4026 46.9122 560282.4002 -1.0127 -0.9405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8110000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8110000 WRITING COORDINATES TO RESTART FILE AT STEP 8110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8111000 66.6383 88.5386 -10.0366 88.5387 -255.622 -85.8269 -10.0354 -85.8245 33.8827 GPRESSURE: 8111000 76.4961 87.5705 -17.4372 68.5558 -250.586 -157.574 -35.8235 2.46279 127.739 PRESSAVG: 8111000 15.8609 23.1786 -20.8064 23.1786 -21.6959 -15.2517 -20.8064 -15.2517 -14.2129 GPRESSAVG: 8111000 15.9963 23.5055 -20.6699 22.7607 -21.8071 -15.1271 -20.7153 -15.4767 -14.2364 TIMING: 8111000 CPU: 21335.3, 0.00277373/step Wall: 21335.3, 0.00277373/step, 1.45544 hours remaining, 212.546875 MB of memory in use. ENERGY: 8111000 668.1095 1885.3507 1865.4737 104.7720 -212797.1567 18046.8034 0.0000 0.0000 34613.4055 -155613.2419 299.6509 -190226.6474 -155515.6260 299.7055 -51.7003 -15.4501 560112.6575 -6.6826 -6.6824 PRESSURE: 8112000 -31.0461 -45.7752 133.644 -45.7758 -100.349 134.633 133.644 134.634 -358.483 GPRESSURE: 8112000 -16.5505 -30.9468 104.201 -85.0143 -77.2442 110.024 88.6483 186.361 -287.087 PRESSAVG: 8112000 3.89557 -0.796937 2.34574 -0.796932 -1.67607 38.3304 2.34575 38.3304 9.96753 GPRESSAVG: 8112000 4.07202 -1.31332 1.84026 -0.634934 -1.9162 38.101 2.34293 38.2333 10.177 TIMING: 8112000 CPU: 21337.9, 0.00259393/step Wall: 21337.9, 0.00259393/step, 1.36037 hours remaining, 212.546875 MB of memory in use. ENERGY: 8112000 655.9880 1842.0529 1822.4994 109.1467 -212523.3036 17828.3374 0.0000 0.0000 34577.7423 -155687.5370 299.3422 -190265.2793 -155595.4531 299.7086 -163.2928 -126.9605 560559.9937 4.0623 4.1109 LDB: ============= START OF LOAD BALANCING ============== 21342.1 LDB: ============== END OF LOAD BALANCING =============== 21342.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21342.1 LDB: ============= START OF LOAD BALANCING ============== 21342.3 LDB: Largest compute 5797 load 0.026021 is 21.6% of average load 0.120445 LDB: Average compute 0.001351 is 1.1% of average load 0.120445 LDB: TIME 21342.3 LOAD: AVG 0.120445 MAX 0.1661 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.16 MB LDB: TIME 21342.3 LOAD: AVG 0.120445 MAX 0.1661 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.234 MB LDB: TIME 21342.3 LOAD: AVG 0.120445 MAX 0.1661 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21342.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21342.3 PRESSURE: 8113000 -77.664 -129.189 102.815 -129.188 -34.1374 92.4546 102.816 92.4557 -93.8293 GPRESSURE: 8113000 -87.3786 -88.9049 100.319 -85.1512 8.98227 76.0981 56.7048 95.1994 -22.7006 PRESSAVG: 8113000 -23.0643 -16.9529 -0.276314 -16.9529 41.3339 4.43575 -0.276338 4.43574 -17.8161 GPRESSAVG: 8113000 -23.1274 -16.5884 0.532984 -16.9768 41.4873 4.00445 -0.11862 4.50877 -17.9618 TIMING: 8113000 CPU: 21340.5, 0.00259987/step Wall: 21340.5, 0.00259987/step, 1.36277 hours remaining, 211.527344 MB of memory in use. ENERGY: 8113000 645.4094 1856.7388 1857.1585 98.5199 -212607.4115 18083.3881 0.0000 0.0000 34557.9483 -155508.2485 299.1708 -190066.1969 -155413.3201 299.7483 -68.5436 -33.6990 564121.3245 0.1512 0.1327 PRESSURE: 8114000 142.462 16.1171 97.7894 16.1174 48.9745 -21.2598 97.7895 -21.2611 -64.5322 GPRESSURE: 8114000 152.901 -17.5102 110.296 96.0824 118.401 -44.8502 91.9977 -49.6433 -28.4455 PRESSAVG: 8114000 -0.382313 -14.383 -13.0787 -14.383 -4.0616 10.6162 -13.0787 10.6162 7.08606 GPRESSAVG: 8114000 -0.73887 -14.6126 -13.2298 -13.8018 -3.93959 10.8515 -13.2992 10.7487 7.29271 TIMING: 8114000 CPU: 21343.1, 0.00259423/step Wall: 21343.1, 0.00259423/step, 1.35909 hours remaining, 211.726562 MB of memory in use. ENERGY: 8114000 680.6380 1868.5977 1862.4336 101.2929 -212932.2175 18227.1663 0.0000 0.0000 34548.9903 -155643.0988 299.0933 -190192.0891 -155547.8534 299.7442 42.3015 80.9519 561794.8803 0.8807 0.8714 PRESSURE: 8115000 -250.743 -122.429 129.009 -122.428 21.7703 139.381 129.009 139.383 72.995 GPRESSURE: 8115000 -203.531 -153.453 228.741 -104.1 -10.6699 147.5 102.976 105.885 152.356 PRESSAVG: 8115000 38.3034 -15.6292 26.1555 -15.6292 -7.3535 12.0674 26.1556 12.0675 -27.9321 GPRESSAVG: 8115000 38.4406 -15.4818 25.9889 -15.4824 -7.61055 12.2834 25.7107 11.7644 -27.8025 TIMING: 8115000 CPU: 21345.7, 0.00259632/step Wall: 21345.7, 0.00259632/step, 1.35946 hours remaining, 211.726562 MB of memory in use. ENERGY: 8115000 658.8404 1893.6404 1850.2639 100.1195 -213089.2256 18285.1127 0.0000 0.0000 34555.9327 -155745.3160 299.1534 -190301.2487 -155654.4097 299.4716 -51.9926 -20.6151 563350.2388 1.0059 1.0092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8115000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8115000 WRITING COORDINATES TO RESTART FILE AT STEP 8115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8116000 370.789 27.1599 -66.6189 27.1605 78.6715 -15.0921 -66.6179 -15.0936 145.129 GPRESSURE: 8116000 443.427 26.3812 -144.566 8.94313 143.68 -7.19749 28.4104 -16.0498 95.3756 PRESSAVG: 8116000 6.11536 -10.4149 28.6915 -10.4149 -31.3623 -2.61588 28.6915 -2.6159 32.5484 GPRESSAVG: 8116000 6.30864 -10.4121 28.2844 -10.3533 -31.3381 -2.87602 29.2922 -2.07307 32.2132 TIMING: 8116000 CPU: 21348.3, 0.00261329/step Wall: 21348.3, 0.00261329/step, 1.36762 hours remaining, 211.726562 MB of memory in use. ENERGY: 8116000 649.3211 1849.4374 1871.9462 102.0844 -212898.3626 18433.0989 0.0000 0.0000 34690.4921 -155301.9825 300.3183 -189992.4745 -155208.1464 299.3665 198.1964 227.4940 562252.2034 2.4338 2.3946 LDB: ============= START OF LOAD BALANCING ============== 21352.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21352.5 LDB: =============== DONE WITH MIGRATION ================ 21352.5 LDB: ============= START OF LOAD BALANCING ============== 21352.7 LDB: Largest compute 5797 load 0.027002 is 22.4% of average load 0.120310 LDB: Average compute 0.001359 is 1.1% of average load 0.120310 LDB: TIME 21352.7 LOAD: AVG 0.12031 MAX 0.166819 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 21352.7 LOAD: AVG 0.12031 MAX 0.166819 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 21352.7 LOAD: AVG 0.12031 MAX 0.166819 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21352.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21352.7 PRESSURE: 8117000 218.562 -183.231 -155.719 -183.231 -91.2449 51.4495 -155.719 51.45 -51.6527 GPRESSURE: 8117000 246.472 -201.545 -202.235 -55.6071 -36.3763 86.5018 -102.483 -31.1448 -31.8025 PRESSAVG: 8117000 -15.3781 -13.6737 12.0977 -13.6737 2.63097 17.0633 12.0976 17.0633 6.78904 GPRESSAVG: 8117000 -15.3437 -14.1411 11.9244 -13.2686 2.9485 17.0168 11.3954 16.6893 6.50576 TIMING: 8117000 CPU: 21350.9, 0.00260597/step Wall: 21350.9, 0.00260597/step, 1.36307 hours remaining, 211.527344 MB of memory in use. ENERGY: 8117000 632.6400 1905.8195 1851.7508 101.1042 -212384.4850 18001.0369 0.0000 0.0000 34519.5446 -155372.5892 298.8383 -189892.1338 -155277.8773 300.2894 25.2213 59.4309 561930.2906 -1.9860 -1.9631 PRESSURE: 8118000 -58.2256 73.4497 -84.35 73.4503 -71.3783 -193.563 -84.3494 -193.563 -301.541 GPRESSURE: 8118000 -88.0814 -0.623414 -30.8038 17.0409 17.4832 -153.954 -131.378 -206.227 -264.868 PRESSAVG: 8118000 19.6855 -8.15522 -0.921916 -8.15523 0.856388 0.743295 -0.921947 0.743272 -20.816 GPRESSAVG: 8118000 19.4992 -7.94477 -0.861519 -8.47555 0.544518 0.755801 -0.586343 0.72915 -20.5 TIMING: 8118000 CPU: 21353.5, 0.00260015/step Wall: 21353.5, 0.00260015/step, 1.3593 hours remaining, 211.851562 MB of memory in use. ENERGY: 8118000 585.4264 1899.0154 1872.5852 109.4501 -212245.3885 17847.3740 0.0000 0.0000 34688.3630 -155243.1743 300.2998 -189931.5373 -155139.3126 300.1578 -143.7151 -111.8220 563347.6738 -0.0914 -0.1521 PRESSURE: 8119000 -208.381 -137.6 12.3869 -137.599 93.3071 -44.9845 12.3873 -44.9863 133.716 GPRESSURE: 8119000 -148.456 -84.1065 41.2678 -113.902 77.9687 6.86689 5.99155 -25.7718 178.406 PRESSAVG: 8119000 12.4333 -46.3112 17.735 -46.3112 -9.52852 1.57551 17.735 1.5755 9.16492 GPRESSAVG: 8119000 12.3709 -46.2119 17.6408 -46.4649 -9.56232 1.91768 17.8357 1.91852 9.06227 TIMING: 8119000 CPU: 21356.1, 0.00259228/step Wall: 21356.1, 0.00259228/step, 1.35447 hours remaining, 211.921875 MB of memory in use. ENERGY: 8119000 657.0939 1886.6625 1854.8391 100.8770 -212921.8174 18321.2584 0.0000 0.0000 34671.4113 -155429.6752 300.1531 -190101.0865 -155330.3900 300.3722 6.2141 35.9730 562751.3570 4.0232 3.9569 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8120000 WRITING COORDINATES TO RESTART FILE AT STEP 8120000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8120000 173.465 73.0088 49.9657 73.0099 41.6126 7.53261 49.9642 7.53291 121.888 GPRESSURE: 8120000 216.229 57.1071 48.064 128.049 48.224 58.6526 113.96 49.4703 170.209 PRESSAVG: 8120000 -15.8166 20.9574 1.04373 20.9574 -30.1766 19.3503 1.0437 19.3502 53.7993 GPRESSAVG: 8120000 -15.6323 20.6178 1.09768 21.3142 -30.1038 18.9868 0.954918 19.4393 53.5152 TIMING: 8120000 CPU: 21358.7, 0.00259859/step Wall: 21358.7, 0.00259859/step, 1.35704 hours remaining, 211.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8120000 641.5620 1858.9791 1840.0242 103.4286 -213089.2229 18318.7217 0.0000 0.0000 34752.9615 -155573.5457 300.8591 -190326.5072 -155486.0770 299.7535 112.3220 144.8875 561244.2788 2.6020 2.5931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8120000 WRITING VELOCITIES TO RESTART FILE AT STEP 8120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21362.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21362.9 LDB: =============== DONE WITH MIGRATION ================ 21362.9 LDB: ============= START OF LOAD BALANCING ============== 21363.1 LDB: Largest compute 5797 load 0.026440 is 22.0% of average load 0.120316 LDB: Average compute 0.001359 is 1.1% of average load 0.120316 LDB: TIME 21363.1 LOAD: AVG 0.120316 MAX 0.167989 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.418 MB LDB: TIME 21363.1 LOAD: AVG 0.120316 MAX 0.167989 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.418 MB LDB: TIME 21363.1 LOAD: AVG 0.120316 MAX 0.167989 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21363.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21363.1 PRESSURE: 8121000 -120.979 18.8589 57.7472 18.8586 -216.329 41.6499 57.7481 41.6506 -182.259 GPRESSURE: 8121000 -96.8161 19.6872 142.48 28.6509 -204.034 49.1733 66.7115 -28.0384 -117.291 PRESSAVG: 8121000 -5.42708 14.8792 -15.3232 14.8791 18.5389 2.50832 -15.3233 2.5083 5.51745 GPRESSAVG: 8121000 -5.30495 14.9831 -15.2357 14.9675 18.389 2.53098 -15.6893 2.3983 5.54953 TIMING: 8121000 CPU: 21361.3, 0.00261444/step Wall: 21361.3, 0.00261444/step, 1.36459 hours remaining, 211.125000 MB of memory in use. ENERGY: 8121000 628.7149 1868.6326 1832.8107 91.8950 -212651.1340 17913.2258 0.0000 0.0000 34401.5589 -155914.2961 297.8169 -190315.8550 -155821.6560 299.2909 -173.1887 -139.3803 564497.1976 6.2098 6.2112 PRESSURE: 8122000 -226.308 30.9261 21.0708 30.9258 -223.354 103.111 21.0693 103.111 -43.4048 GPRESSURE: 8122000 -180.703 79.8559 44.5762 38.7974 -191.876 90.8246 -10.42 111.711 -31.541 PRESSAVG: 8122000 -0.338061 2.12378 11.6178 2.12375 2.35436 -24.8772 11.6178 -24.8773 -1.71271 GPRESSAVG: 8122000 -0.570838 2.404 11.5251 1.89636 2.33252 -25.2266 11.5838 -24.8704 -1.42746 TIMING: 8122000 CPU: 21363.9, 0.002593/step Wall: 21363.9, 0.002593/step, 1.35268 hours remaining, 211.125000 MB of memory in use. ENERGY: 8122000 645.7660 1861.2499 1827.7228 106.6747 -213140.3245 18040.8501 0.0000 0.0000 34382.9931 -156275.0680 297.6562 -190658.0611 -156174.4028 298.2637 -164.3555 -134.7066 561707.3071 0.1012 0.1114 PRESSURE: 8123000 -248.331 -16.6057 -126.534 -16.6052 -265.58 30.8748 -126.533 30.8753 -194.853 GPRESSURE: 8123000 -204.678 43.0799 -118.195 -41.3371 -271.483 55.6944 -127.46 10.2233 -146.297 PRESSAVG: 8123000 -30.236 4.44258 22.4065 4.4426 11.2258 -10.8013 22.4065 -10.8013 7.71916 GPRESSAVG: 8123000 -30.1773 4.07716 22.8165 4.28438 11.1047 -10.6666 22.2059 -10.8771 7.83062 TIMING: 8123000 CPU: 21366.5, 0.00258913/step Wall: 21366.5, 0.00258913/step, 1.34994 hours remaining, 211.125000 MB of memory in use. ENERGY: 8123000 641.3910 1888.7779 1856.4867 112.5613 -213117.8497 18009.3873 0.0000 0.0000 34730.9508 -155878.2947 300.6685 -190609.2456 -155786.2000 298.2892 -236.2548 -207.4860 563959.0823 -3.7637 -3.7473 PRESSURE: 8124000 75.713 -28.9279 126.844 -28.928 -62.1482 37.3663 126.844 37.3651 357.103 GPRESSURE: 8124000 135.647 -29.7491 116.621 27.6157 -69.7286 -70.139 154.818 132.437 404.976 PRESSAVG: 8124000 7.59867 4.7845 22.0395 4.78453 0.667161 -27.1749 22.0395 -27.1749 8.32048 GPRESSAVG: 8124000 7.92203 4.80475 22.0522 5.46254 0.703631 -27.4308 22.5262 -27.0375 7.884 TIMING: 8124000 CPU: 21369.1, 0.00259434/step Wall: 21369.1, 0.00259434/step, 1.35194 hours remaining, 211.398438 MB of memory in use. ENERGY: 8124000 612.3612 1837.4595 1853.0596 115.6900 -213132.9945 18307.3983 0.0000 0.0000 34653.6786 -155753.3473 299.9996 -190407.0259 -155660.7383 299.0742 123.5558 156.9648 562551.9243 5.5288 5.5032 LDB: ============= START OF LOAD BALANCING ============== 21373.3 LDB: ============== END OF LOAD BALANCING =============== 21373.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21373.3 LDB: ============= START OF LOAD BALANCING ============== 21373.5 LDB: Largest compute 5797 load 0.025217 is 21.0% of average load 0.120348 LDB: Average compute 0.001355 is 1.1% of average load 0.120348 LDB: TIME 21373.5 LOAD: AVG 0.120348 MAX 0.165746 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 21373.5 LOAD: AVG 0.120348 MAX 0.165746 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: TIME 21373.5 LOAD: AVG 0.120348 MAX 0.165746 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: ============== END OF LOAD BALANCING =============== 21373.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21373.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8125000 WRITING COORDINATES TO RESTART FILE AT STEP 8125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8125000 223.552 18.0331 84.8325 18.0329 -177.766 -36.0861 84.833 -36.0846 -22.4118 GPRESSURE: 8125000 236.578 2.93226 124.483 -16.9203 -181.46 14.4403 42.5434 -103.125 66.6948 PRESSAVG: 8125000 2.82775 22.704 24.1711 22.7041 -0.0402048 -41.3996 24.1711 -41.3996 2.53839 GPRESSAVG: 8125000 2.69251 22.6843 23.9578 22.4715 0.109208 -40.7395 24.0203 -41.7906 2.65855 TIMING: 8125000 CPU: 21371.8, 0.00267453/step Wall: 21371.8, 0.00267453/step, 1.39299 hours remaining, 211.843750 MB of memory in use. ENERGY: 8125000 620.5563 1843.6467 1866.0336 109.2461 -212862.2424 18109.0258 0.0000 0.0000 34694.9295 -155618.8044 300.3567 -190313.7339 -155519.4425 298.6942 7.7914 40.6043 561189.8706 1.7753 1.8201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8125000 WRITING VELOCITIES TO RESTART FILE AT STEP 8125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8126000 -306.664 23.7709 150.832 23.7701 267.845 -55.8576 150.833 -55.8569 -343.244 GPRESSURE: 8126000 -268.729 -70.286 193.938 43.0754 309.194 -82.0015 108.704 -12.9594 -321.948 PRESSAVG: 8126000 28.6481 -11.5476 -19.4291 -11.5476 -17.8561 -7.02965 -19.4291 -7.02966 -4.01563 GPRESSAVG: 8126000 28.937 -11.534 -19.0696 -11.4462 -17.6186 -7.36344 -19.5356 -6.6506 -4.27035 TIMING: 8126000 CPU: 21374.4, 0.00260654/step Wall: 21374.4, 0.00260654/step, 1.35685 hours remaining, 211.914062 MB of memory in use. ENERGY: 8126000 610.5831 1907.0480 1840.5533 117.8368 -213055.5247 18130.2490 0.0000 0.0000 34548.1188 -155901.1356 299.0857 -190449.2544 -155803.2793 298.9703 -127.3546 -93.8278 563928.2383 2.2588 2.3494 PRESSURE: 8127000 53.6249 -6.88245 -151.166 -6.88285 -71.0943 101.646 -151.166 101.645 -30.2972 GPRESSURE: 8127000 98.8865 32.2278 -153.789 -61.4117 -25.7354 96.3549 -64.2646 83.5009 -9.39528 PRESSAVG: 8127000 -41.6308 -7.68516 18.5932 -7.68511 17.076 24.983 18.5932 24.983 45.246 GPRESSAVG: 8127000 -41.8207 -8.16103 18.0562 -7.70617 17.2046 24.6566 18.6872 25.0507 45.1628 TIMING: 8127000 CPU: 21377, 0.00259638/step Wall: 21377, 0.00259638/step, 1.35084 hours remaining, 211.914062 MB of memory in use. ENERGY: 8127000 667.2826 1879.4490 1852.5938 97.8482 -212811.4042 18114.2999 0.0000 0.0000 34440.7068 -155759.2239 298.1558 -190199.9307 -155671.6064 299.3931 -15.9222 21.2520 562161.4239 6.8971 6.8489 PRESSURE: 8128000 264.028 19.1298 105.194 19.1305 -25.7164 114.283 105.194 114.282 110.26 GPRESSURE: 8128000 253.056 -58.2562 101.279 -31.1528 11.6085 201.471 89.4044 64.9751 184.86 PRESSAVG: 8128000 1.0781 -8.35981 11.7465 -8.35979 -9.26253 10.3011 11.7464 10.3011 17.802 GPRESSAVG: 8128000 1.07449 -7.5795 12.1359 -8.82672 -9.39876 10.7194 11.4642 9.68086 17.6182 TIMING: 8128000 CPU: 21379.6, 0.00259264/step Wall: 21379.6, 0.00259264/step, 1.34817 hours remaining, 211.914062 MB of memory in use. ENERGY: 8128000 642.6320 1903.1318 1851.4459 116.3014 -213517.0706 18595.5628 0.0000 0.0000 34549.1242 -155858.8725 299.0944 -190407.9968 -155775.4067 298.7554 116.1905 149.8415 564171.7391 3.2059 3.0980 LDB: ============= START OF LOAD BALANCING ============== 21383.7 LDB: ============== END OF LOAD BALANCING =============== 21383.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21383.7 LDB: ============= START OF LOAD BALANCING ============== 21384 LDB: Largest compute 5797 load 0.025057 is 20.8% of average load 0.120376 LDB: Average compute 0.001349 is 1.1% of average load 0.120376 LDB: TIME 21384 LOAD: AVG 0.120376 MAX 0.169422 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 21384 LOAD: AVG 0.120376 MAX 0.169422 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.445 MB LDB: TIME 21384 LOAD: AVG 0.120376 MAX 0.169422 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.445 MB LDB: ============== END OF LOAD BALANCING =============== 21384 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21384 PRESSURE: 8129000 -12.05 -34.3348 -21.5525 -34.3346 213.462 -52.6122 -21.5536 -52.6112 -29.3751 GPRESSURE: 8129000 27.0232 -44.0402 18.1137 -66.1201 237.079 -0.295105 -38.9444 -93.5825 18.0713 PRESSAVG: 8129000 -3.92921 20.4149 -19.0913 20.4149 -4.13311 -9.5033 -19.0913 -9.50329 10.2456 GPRESSAVG: 8129000 -3.97555 20.3678 -19.3931 20.1579 -4.34905 -9.46081 -19.3038 -9.15377 10.3557 TIMING: 8129000 CPU: 21382.2, 0.00261988/step Wall: 21382.2, 0.00261988/step, 1.36161 hours remaining, 211.269531 MB of memory in use. ENERGY: 8129000 641.4525 1903.0242 1856.1345 103.5838 -213176.7836 18351.4275 0.0000 0.0000 34614.4869 -155706.6742 299.6603 -190321.1611 -155605.6197 299.0824 57.3455 94.0580 562607.0483 0.7278 0.6770 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8130000 WRITING COORDINATES TO RESTART FILE AT STEP 8130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8130000 182.813 -100.831 -194.447 -100.831 163.003 7.95337 -194.446 7.95224 156.011 GPRESSURE: 8130000 211.644 -108.69 -146.346 -132.916 168.294 36.2633 -239.656 -59.3264 220.179 PRESSAVG: 8130000 18.9754 7.31908 -11.3527 7.31911 -26.6453 8.5976 -11.3527 8.59752 2.43693 GPRESSAVG: 8130000 18.8098 7.04377 -11.4716 7.65013 -26.5053 7.97155 -11.0097 9.34683 2.12104 TIMING: 8130000 CPU: 21384.8, 0.00260895/step Wall: 21384.8, 0.00260895/step, 1.3552 hours remaining, 211.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8130000 652.5432 1889.1406 1810.7559 96.6793 -213556.5250 18656.2929 0.0000 0.0000 34520.9163 -155930.1968 298.8502 -190451.1131 -155835.6251 299.0887 167.2759 200.0390 563865.8939 -1.7443 -1.8582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8130000 PRESSURE: 8131000 -36.0618 99.1598 -83.7587 99.1607 33.9461 11.4335 -83.758 11.434 29.3325 GPRESSURE: 8131000 -2.377 79.7459 -122.771 29.6676 20.9666 0.549345 -67.6033 -52.0119 108.655 PRESSAVG: 8131000 34.6394 -3.86302 -5.88184 -3.86303 -22.9927 -4.15099 -5.88184 -4.151 0.653817 GPRESSAVG: 8131000 34.7961 -4.0433 -5.87898 -3.98719 -23.1917 -3.64848 -6.18365 -4.95369 0.662608 TIMING: 8131000 CPU: 21387.4, 0.00259629/step Wall: 21387.4, 0.00259629/step, 1.34791 hours remaining, 211.597656 MB of memory in use. ENERGY: 8131000 603.0393 1894.1466 1845.8155 106.4373 -213039.8232 18083.5780 0.0000 0.0000 34498.1098 -156008.6967 298.6528 -190506.8065 -155921.9323 298.8224 9.0723 42.4149 562749.5599 4.1002 4.0890 PRESSURE: 8132000 563.555 3.26754 66.1413 3.26785 -66.8255 54.5636 66.1432 54.5636 2.99727 GPRESSURE: 8132000 583.295 2.35403 7.83239 29.1528 -25.7758 35.01 34.143 -31.2721 41.4307 PRESSAVG: 8132000 42.4612 15.0501 43.6846 15.0501 -35.9389 1.5037 43.6846 1.50371 2.01469 GPRESSAVG: 8132000 42.5234 14.7773 43.683 15.451 -35.5888 1.80077 43.3809 1.90173 1.94164 TIMING: 8132000 CPU: 21390, 0.00259258/step Wall: 21390, 0.00259258/step, 1.34526 hours remaining, 211.597656 MB of memory in use. ENERGY: 8132000 633.5243 1886.0160 1861.1702 110.2149 -213365.5320 18697.8573 0.0000 0.0000 34700.4042 -155476.3452 300.4041 -190176.7494 -155381.9549 299.0391 166.5755 199.6501 562481.4867 2.8457 2.9588 LDB: ============= START OF LOAD BALANCING ============== 21394.1 LDB: ============== END OF LOAD BALANCING =============== 21394.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21394.1 LDB: ============= START OF LOAD BALANCING ============== 21394.4 LDB: Largest compute 5797 load 0.024455 is 20.3% of average load 0.120326 LDB: Average compute 0.001356 is 1.1% of average load 0.120326 LDB: TIME 21394.4 LOAD: AVG 0.120326 MAX 0.167281 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.016 MB LDB: TIME 21394.4 LOAD: AVG 0.120326 MAX 0.167281 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 21394.4 LOAD: AVG 0.120326 MAX 0.167281 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21394.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21394.4 PRESSURE: 8133000 45.4284 165.956 -46.726 165.957 -16.8684 36.9908 -46.7258 36.9913 -27.524 GPRESSURE: 8133000 78.2915 187.25 -45.3138 214.769 8.56411 -45.8714 -34.6522 152.082 23.9387 PRESSAVG: 8133000 46.8095 -23.1112 18.9988 -23.1112 -25.1754 -30.5617 18.9988 -30.5617 -5.87084 GPRESSAVG: 8133000 47.0743 -23.2303 18.7362 -23.3996 -25.4029 -30.8486 19.1538 -30.2087 -6.07308 TIMING: 8133000 CPU: 21392.6, 0.00261064/step Wall: 21392.6, 0.00261064/step, 1.35391 hours remaining, 211.585938 MB of memory in use. ENERGY: 8133000 644.6011 1801.5392 1849.6521 101.0508 -212712.1233 18237.1144 0.0000 0.0000 34557.4114 -155520.7542 299.1662 -190078.1656 -155432.8217 299.8643 0.3453 36.9314 562491.4960 5.2544 5.1994 PRESSURE: 8134000 -15.2073 42.7829 -210.369 42.7841 -404.633 15.9348 -210.369 15.9332 76.3981 GPRESSURE: 8134000 -29.1756 22.2199 -160.245 2.77347 -330.465 -17.9839 -261.967 2.79263 117.993 PRESSAVG: 8134000 20.9438 18.9868 -8.54376 18.9868 -61.2713 -15.6521 -8.54378 -15.6522 44.4154 GPRESSAVG: 8134000 20.527 19.1423 -7.91862 19.1228 -61.0046 -15.5446 -8.56611 -15.9151 44.3554 TIMING: 8134000 CPU: 21395.2, 0.00259667/step Wall: 21395.2, 0.00259667/step, 1.34594 hours remaining, 211.656250 MB of memory in use. ENERGY: 8134000 668.6331 1854.5994 1815.6128 106.4975 -212436.3145 17833.1409 0.0000 0.0000 34592.7913 -155565.0395 299.4725 -190157.8308 -155469.4237 299.5108 -114.4807 -80.5492 563555.4679 1.3627 1.2926 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8135000 WRITING COORDINATES TO RESTART FILE AT STEP 8135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8135000 66.4548 48.3583 81.026 48.36 31.2051 4.447 81.0258 4.44621 214.036 GPRESSURE: 8135000 46.0901 30.0713 -8.34183 34.3428 85.1883 -46.1929 5.58881 23.6051 276.62 PRESSAVG: 8135000 7.60876 -31.3191 -31.06 -31.3191 20.9777 -23.7004 -31.06 -23.7004 -17.3052 GPRESSAVG: 8135000 7.33933 -31.5637 -31.2203 -31.3571 21.1405 -23.925 -31.1436 -23.7313 -17.0849 TIMING: 8135000 CPU: 21397.8, 0.00261072/step Wall: 21397.8, 0.00261072/step, 1.3525 hours remaining, 211.656250 MB of memory in use. ENERGY: 8135000 661.4313 1927.1849 1842.4245 110.7127 -213142.1838 18443.9553 0.0000 0.0000 34477.7845 -155678.6906 298.4768 -190156.4751 -155586.1522 299.1992 103.8987 135.9663 562463.1465 3.7604 3.7983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8135000 PRESSURE: 8136000 -5.44529 67.6128 -29.9394 67.6122 -128.103 -184.774 -29.9394 -184.774 -165.427 GPRESSURE: 8136000 -7.59991 100.65 -29.9246 69.2241 -126.459 -153.956 -63.9602 -144.512 -65.8179 PRESSAVG: 8136000 2.90576 -5.15555 -26.2003 -5.15554 -18.4835 -9.56567 -26.2003 -9.56565 3.55316 GPRESSAVG: 8136000 2.87601 -5.24315 -25.7984 -5.24386 -18.54 -9.23414 -26.4191 -9.68539 3.60064 TIMING: 8136000 CPU: 21400.4, 0.00259981/step Wall: 21400.4, 0.00259981/step, 1.34612 hours remaining, 211.656250 MB of memory in use. ENERGY: 8136000 638.2486 1922.4163 1850.7753 107.8351 -212579.3443 18080.7544 0.0000 0.0000 34422.6528 -155556.6618 297.9996 -189979.3146 -155452.8675 299.0469 -99.6585 -66.6254 562838.8721 -4.0082 -4.0211 LDB: ============= START OF LOAD BALANCING ============== 21404.6 LDB: ============== END OF LOAD BALANCING =============== 21404.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21404.6 LDB: ============= START OF LOAD BALANCING ============== 21404.8 LDB: Largest compute 5797 load 0.023926 is 19.9% of average load 0.120384 LDB: Average compute 0.001354 is 1.1% of average load 0.120384 LDB: TIME 21404.8 LOAD: AVG 0.120384 MAX 0.167011 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.613 MB LDB: TIME 21404.8 LOAD: AVG 0.120384 MAX 0.167011 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: TIME 21404.8 LOAD: AVG 0.120384 MAX 0.167011 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21404.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21404.8 PRESSURE: 8137000 245.102 39.6857 -16.7766 39.6857 104.387 73.617 -16.7765 73.6167 -96.5222 GPRESSURE: 8137000 236.579 41.3039 9.76051 69.9251 144.667 151.946 59.9727 75.6287 -18.68 PRESSAVG: 8137000 13.962 32.5401 -13.1997 32.5401 9.76881 3.21908 -13.1997 3.21909 4.04051 GPRESSAVG: 8137000 13.8548 32.8298 -13.3404 32.1249 9.66044 2.86624 -12.9751 3.16167 4.29014 TIMING: 8137000 CPU: 21403, 0.00261147/step Wall: 21403, 0.00261147/step, 1.35144 hours remaining, 212.031250 MB of memory in use. ENERGY: 8137000 592.1210 1894.1042 1824.3015 103.4504 -212525.5689 18107.9460 0.0000 0.0000 34839.3484 -155164.2974 301.6069 -190003.6458 -155064.1858 300.0133 84.3224 120.8555 561959.9730 9.2571 9.2685 PRESSURE: 8138000 -148.849 -46.1265 -84.3961 -46.1256 88.3007 95.447 -84.397 95.4473 -166.44 GPRESSURE: 8138000 -122.014 -19.1735 -60.4257 -106.663 93.6675 54.1751 -71.5666 93.9052 -89.5887 PRESSAVG: 8138000 -11.5415 -4.54018 -20.9358 -4.54017 -5.3878 0.149968 -20.9359 0.149948 6.19371 GPRESSAVG: 8138000 -11.5767 -4.34907 -21.5414 -4.45209 -5.17317 0.287818 -20.7326 0.244363 6.15953 TIMING: 8138000 CPU: 21405.6, 0.00259628/step Wall: 21405.6, 0.00259628/step, 1.34285 hours remaining, 212.101562 MB of memory in use. ENERGY: 8138000 616.0614 1908.1456 1829.6016 95.0710 -212639.8920 17967.9269 0.0000 0.0000 34640.7399 -155582.3455 299.8875 -190223.0854 -155487.8436 300.1536 -75.6625 -39.3116 563578.7518 -3.5785 -3.5301 PRESSURE: 8139000 -312.006 -45.8076 -40.6322 -45.8089 -181.926 17.2707 -40.6324 17.2698 110.917 GPRESSURE: 8139000 -288.034 -109.598 -41.8472 -0.860433 -139.824 70.9455 -57.8047 -76.7722 130.808 PRESSAVG: 8139000 9.46487 -17.0532 -3.7387 -17.0531 3.26554 28.9134 -3.73867 28.9133 -3.66769 GPRESSAVG: 8139000 9.66071 -17.226 -3.45786 -16.8403 3.29961 28.8423 -3.81558 28.8055 -4.03094 TIMING: 8139000 CPU: 21408.2, 0.00259729/step Wall: 21408.2, 0.00259729/step, 1.34265 hours remaining, 212.101562 MB of memory in use. ENERGY: 8139000 649.8698 1949.1021 1840.3868 107.4027 -212593.2046 17917.5064 0.0000 0.0000 34417.2241 -155711.7128 297.9526 -190128.9368 -155617.8245 299.7425 -127.6715 -99.0166 562279.1766 3.0209 2.9765 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8140000 WRITING COORDINATES TO RESTART FILE AT STEP 8140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8140000 42.706 76.5475 33.3933 76.5487 249.846 30.0124 33.3922 30.0117 163.993 GPRESSURE: 8140000 42.9013 8.29262 72.9289 88.5352 288.666 2.79008 3.07348 58.0474 244.987 PRESSAVG: 8140000 -23.2026 -7.6459 7.40214 -7.64589 10.862 10.5453 7.40213 10.5453 29.5819 GPRESSAVG: 8140000 -23.5137 -7.57123 7.78801 -7.84256 10.9887 10.882 7.02478 10.3788 29.7442 TIMING: 8140000 CPU: 21410.9, 0.00264881/step Wall: 21410.9, 0.00264881/step, 1.36855 hours remaining, 212.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8140000 614.8604 1869.0520 1837.7254 114.3239 -213146.9789 18412.7908 0.0000 0.0000 34550.3219 -155747.9045 299.1048 -190298.2264 -155654.7831 299.5567 152.1816 192.1847 561830.7666 5.7471 5.7397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8140000 LDB: ============= START OF LOAD BALANCING ============== 21415 LDB: ============== END OF LOAD BALANCING =============== 21415 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21415 LDB: ============= START OF LOAD BALANCING ============== 21415.3 LDB: Largest compute 5797 load 0.024617 is 20.4% of average load 0.120441 LDB: Average compute 0.001356 is 1.1% of average load 0.120441 LDB: TIME 21415.3 LOAD: AVG 0.120441 MAX 0.168378 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21415.3 LOAD: AVG 0.120441 MAX 0.168378 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 21415.3 LOAD: AVG 0.120441 MAX 0.168378 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21415.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21415.3 PRESSURE: 8141000 -200.99 -6.65119 19.2957 -6.65177 -256.823 -160.894 19.2956 -160.894 -84.5365 GPRESSURE: 8141000 -143.494 -43.6295 105.572 20.7173 -241.645 -116.539 -31.8979 -162.902 -46.0565 PRESSAVG: 8141000 0.85651 -4.63296 2.78259 -4.63295 -4.06807 11.9189 2.78257 11.9189 1.1697 GPRESSAVG: 8141000 0.88838 -4.97339 2.60804 -4.46504 -3.96163 11.8784 2.62887 12.2131 1.03516 TIMING: 8141000 CPU: 21413.5, 0.00260856/step Wall: 21413.5, 0.00260856/step, 1.34703 hours remaining, 211.960938 MB of memory in use. ENERGY: 8141000 646.9878 1924.7979 1853.7088 107.0080 -212674.2876 17864.7149 0.0000 0.0000 34410.9410 -155866.1293 297.8982 -190277.0702 -155767.2069 298.5163 -180.7833 -143.7319 562600.1047 -0.6806 -0.6794 PRESSURE: 8142000 -182.903 -102.459 -73.7493 -102.459 -249.261 19.6692 -73.7492 19.6702 175.089 GPRESSURE: 8142000 -183.133 -94.7129 -85.6744 -18.5038 -198.076 -4.4346 -68.1246 -16.4647 231.349 PRESSAVG: 8142000 -36.2507 5.44303 12.1626 5.44304 4.05796 -19.3402 12.1626 -19.3402 32.4364 GPRESSAVG: 8142000 -35.9158 5.44558 12.0091 5.87598 3.73182 -18.7372 12.1192 -19.8642 32.2291 TIMING: 8142000 CPU: 21416.1, 0.00259937/step Wall: 21416.1, 0.00259937/step, 1.34156 hours remaining, 212.031250 MB of memory in use. ENERGY: 8142000 614.9655 1890.6687 1850.7535 110.7944 -213135.9801 18157.6113 0.0000 0.0000 34430.9083 -156080.2785 298.0710 -190511.1868 -155983.6920 298.7388 -85.6918 -49.9534 563404.5962 0.0812 0.0150 PRESSURE: 8143000 -37.9957 -37.5292 -175.399 -37.5301 -159.414 158.267 -175.398 158.267 -282.875 GPRESSURE: 8143000 -42.753 -54.7919 -100.463 -33.4134 -132.577 100.579 -182.014 201.086 -207.77 PRESSAVG: 8143000 -31.3102 -4.38199 -7.8583 -4.38197 15.1851 4.73803 -7.85826 4.73801 10.0296 GPRESSAVG: 8143000 -31.2771 -4.14846 -7.72975 -4.6704 15.1856 4.30411 -7.17694 5.34258 10.4384 TIMING: 8143000 CPU: 21418.7, 0.00260369/step Wall: 21418.7, 0.00260369/step, 1.34307 hours remaining, 212.031250 MB of memory in use. ENERGY: 8143000 644.2513 1913.6827 1844.3875 115.9093 -212645.8124 17751.5172 0.0000 0.0000 34391.5912 -155984.4731 297.7306 -190376.0643 -155899.3417 298.7326 -160.0951 -127.6999 561299.8383 -2.0318 -1.8843 PRESSURE: 8144000 -279.794 -24.8886 -104.453 -24.8873 24.1253 12.6005 -104.453 12.6003 -219.373 GPRESSURE: 8144000 -261.358 -64.8704 -57.3922 -41.909 17.4631 47.778 -17.457 -63.0015 -123.778 PRESSAVG: 8144000 -16.5254 -3.87465 -0.0627233 -3.87463 11.2573 -13.6935 -0.0627312 -13.6934 7.97954 GPRESSAVG: 8144000 -16.575 -3.87013 0.0427628 -3.7882 11.2511 -13.8288 -0.62456 -14.0045 7.81986 TIMING: 8144000 CPU: 21421.3, 0.00259505/step Wall: 21421.3, 0.00259505/step, 1.33789 hours remaining, 212.031250 MB of memory in use. ENERGY: 8144000 695.5853 1917.2455 1828.5283 111.8466 -213265.4189 18069.6512 0.0000 0.0000 34600.8096 -156041.7523 299.5419 -190642.5619 -155948.8091 298.5151 -158.3474 -122.5579 562451.8825 0.9038 0.8320 LDB: ============= START OF LOAD BALANCING ============== 21425.4 LDB: ============== END OF LOAD BALANCING =============== 21425.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21425.4 LDB: ============= START OF LOAD BALANCING ============== 21425.7 LDB: Largest compute 5797 load 0.025241 is 21.0% of average load 0.120340 LDB: Average compute 0.001355 is 1.1% of average load 0.120340 LDB: TIME 21425.7 LOAD: AVG 0.12034 MAX 0.166742 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.914 MB LDB: TIME 21425.7 LOAD: AVG 0.12034 MAX 0.166742 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: TIME 21425.7 LOAD: AVG 0.12034 MAX 0.166742 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: ============== END OF LOAD BALANCING =============== 21425.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21425.7 PRESSURE: 8145000 -196.457 -108.548 77.1054 -108.548 -226.785 50.7428 77.1046 50.7445 -289.644 GPRESSURE: 8145000 -191.982 -135.241 107.284 -60.6704 -174.52 21.152 114.941 10.309 -237.463 PRESSAVG: 8145000 2.59236 12.8072 7.60661 12.8072 16.281 -16.5653 7.60657 -16.5654 -11.718 GPRESSAVG: 8145000 2.65129 13.1626 7.12375 12.218 16.2246 -16.1392 7.96444 -16.3077 -11.9831 TIMING: 8145000 CPU: 21423.9, 0.00261234/step Wall: 21423.9, 0.00261234/step, 1.34608 hours remaining, 210.558594 MB of memory in use. ENERGY: 8145000 641.8137 1857.3614 1845.3869 116.0093 -212964.3961 17878.1434 0.0000 0.0000 34634.1410 -155991.5403 299.8304 -190625.6813 -155890.0133 297.7926 -237.6286 -201.3217 561966.0182 2.3851 2.2976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8145000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8145000 WRITING COORDINATES TO RESTART FILE AT STEP 8145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8146000 -95.2451 -57.9402 -101.549 -57.9403 -86.8996 28.6922 -101.549 28.6936 -111.1 GPRESSURE: 8146000 -62.3537 -120.97 -117.538 -23.5793 -29.5255 27.197 -133.09 16.185 -102.131 PRESSAVG: 8146000 15.7254 20.1302 -25.4039 20.1302 -34.9076 -29.6222 -25.4039 -29.6222 13.3494 GPRESSAVG: 8146000 15.6964 19.943 -24.8116 20.5597 -34.8385 -29.6249 -25.9389 -29.9624 13.1146 TIMING: 8146000 CPU: 21427.4, 0.0035114/step Wall: 21427.4, 0.0035114/step, 1.80837 hours remaining, 210.683594 MB of memory in use. ENERGY: 8146000 639.9483 1921.1050 1848.7019 107.1622 -212525.6836 17991.4602 0.0000 0.0000 34475.9077 -155541.3982 298.4606 -190017.3059 -155447.7590 298.9021 -97.7483 -64.6702 562364.8624 -1.9442 -2.0092 PRESSURE: 8147000 217.961 159.691 -104.481 159.69 66.7472 -54.9063 -104.482 -54.9068 -347.74 GPRESSURE: 8147000 261.602 183.28 -187.196 140.778 76.3393 -155.696 -163.939 7.0345 -313.543 PRESSAVG: 8147000 6.76992 -12.8871 0.19002 -12.8871 3.73169 -6.01872 0.189991 -6.01875 -7.28431 GPRESSAVG: 8147000 7.02417 -12.9907 -0.234913 -12.7643 3.56916 -6.26666 0.338715 -5.91148 -7.10779 TIMING: 8147000 CPU: 21430, 0.00259158/step Wall: 21430, 0.00259158/step, 1.33394 hours remaining, 210.882812 MB of memory in use. ENERGY: 8147000 659.1935 1804.3990 1850.5773 102.1227 -212899.9589 18114.4745 0.0000 0.0000 34448.2733 -155920.9187 298.2213 -190369.1919 -155818.5412 299.2034 -21.0108 8.1329 562365.5246 1.0724 1.1618 PRESSURE: 8148000 -115.404 -35.7047 -115.964 -35.7053 -47.6279 84.5061 -115.964 84.5062 -144.751 GPRESSURE: 8148000 -43.9891 -29.8181 -100.83 2.03549 -60.0274 84.6642 -157.452 95.7863 -100.362 PRESSAVG: 8148000 -3.53393 9.53823 21.032 9.53821 -5.89674 -0.855048 21.032 -0.855023 0.102251 GPRESSAVG: 8148000 -3.37332 9.35339 21.1221 9.75578 -5.93979 -0.836606 21.2243 -0.686845 -0.0866975 TIMING: 8148000 CPU: 21432.6, 0.00259412/step Wall: 21432.6, 0.00259412/step, 1.33453 hours remaining, 210.882812 MB of memory in use. ENERGY: 8148000 590.6695 1899.7714 1835.2915 95.6827 -212821.2792 17920.6240 0.0000 0.0000 34606.4143 -155872.8257 299.5904 -190479.2400 -155768.5977 299.4203 -102.5946 -68.1263 561786.8835 -3.1095 -3.1333 LDB: ============= START OF LOAD BALANCING ============== 21436.7 LDB: ============== END OF LOAD BALANCING =============== 21436.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21436.7 LDB: ============= START OF LOAD BALANCING ============== 21437 LDB: Largest compute 5797 load 0.023933 is 19.9% of average load 0.120404 LDB: Average compute 0.001346 is 1.1% of average load 0.120404 LDB: TIME 21437 LOAD: AVG 0.120404 MAX 0.167126 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 21437 LOAD: AVG 0.120404 MAX 0.167126 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 21437 LOAD: AVG 0.120404 MAX 0.167126 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: ============== END OF LOAD BALANCING =============== 21437 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21437 PRESSURE: 8149000 183.84 87.9109 -54.2178 87.9103 128.11 175.787 -54.2177 175.787 161.939 GPRESSURE: 8149000 291.028 166.446 6.915 12.4161 160.185 119.199 16.2002 150.665 129.955 PRESSAVG: 8149000 -39.4374 -1.98643 -1.85924 -1.98644 6.27863 17.6848 -1.85927 17.6848 28.2054 GPRESSAVG: 8149000 -39.5734 -2.07085 -2.04313 -2.0548 6.16022 17.9642 -1.82848 17.3092 28.4648 TIMING: 8149000 CPU: 21435.2, 0.00260713/step Wall: 21435.2, 0.00260713/step, 1.3405 hours remaining, 212.039062 MB of memory in use. ENERGY: 8149000 649.3029 1860.7423 1842.4127 100.7354 -213751.7077 18535.9246 0.0000 0.0000 34757.4047 -156005.1850 300.8975 -190762.5898 -155913.9683 298.4393 157.9627 193.7227 559856.1766 -1.6511 -1.6495 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8150000 WRITING COORDINATES TO RESTART FILE AT STEP 8150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8150000 -234.387 -50.6335 -10.9666 -50.633 -52.7897 36.4222 -10.9658 36.4219 -82.2349 GPRESSURE: 8150000 -222.695 -20.1596 67.0739 13.1432 -15.9908 -29.2441 -82.4479 80.2921 -40.5195 PRESSAVG: 8150000 -17.4443 -1.39743 21.4975 -1.39746 28.6695 4.40432 21.4975 4.4043 8.16895 GPRESSAVG: 8150000 -17.6245 -1.22361 21.7552 -1.58366 28.7893 4.23494 21.5271 4.38777 7.77418 TIMING: 8150000 CPU: 21437.8, 0.00260848/step Wall: 21437.8, 0.00260848/step, 1.34047 hours remaining, 212.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8150000 636.7668 1833.4095 1855.0869 113.9612 -213151.9409 18109.1101 0.0000 0.0000 34606.7633 -155996.8432 299.5934 -190603.6064 -155894.4519 298.5244 -123.1371 -93.0685 562044.5779 6.4647 6.3130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8150000 WRITING VELOCITIES TO RESTART FILE AT STEP 8150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8151000 -169.377 -44.7544 48.8149 -44.7541 65.2009 -32.4749 48.8153 -32.4758 -236.451 GPRESSURE: 8151000 -132.843 -63.804 57.1352 -38.0557 48.7354 -17.9181 58.453 -34.0202 -155.233 PRESSAVG: 8151000 -6.81004 -20.6387 -5.33769 -20.6387 -1.64235 25.8946 -5.3377 25.8947 9.18964 GPRESSAVG: 8151000 -6.56116 -20.5732 -5.37552 -20.7114 -1.7963 26.1469 -5.115 25.9249 9.17045 TIMING: 8151000 CPU: 21440.4, 0.00259548/step Wall: 21440.4, 0.00259548/step, 1.33307 hours remaining, 212.367188 MB of memory in use. ENERGY: 8151000 672.7788 1881.1821 1879.9932 105.9652 -212974.6901 18101.9355 0.0000 0.0000 34687.9401 -155644.8952 300.2962 -190332.8353 -155550.0421 298.3776 -113.5423 -79.7804 562639.7600 0.2458 0.2710 PRESSURE: 8152000 14.3202 -206.265 -181.741 -206.265 103.238 -91.8617 -181.74 -91.8612 -111.341 GPRESSURE: 8152000 92.4935 -143.505 -141.269 -194.242 139.315 -47.4097 -212.958 -99.2381 -129.554 PRESSAVG: 8152000 -3.15606 14.7338 7.28315 14.7339 1.60375 2.64528 7.28311 2.64525 -5.94502 GPRESSAVG: 8152000 -3.40938 14.4646 7.40012 14.917 2.02802 2.08716 7.0034 3.16021 -5.93435 TIMING: 8152000 CPU: 21443, 0.00259371/step Wall: 21443, 0.00259371/step, 1.33144 hours remaining, 212.367188 MB of memory in use. ENERGY: 8152000 642.5038 1890.9559 1851.1686 100.0935 -212828.6622 18343.6269 0.0000 0.0000 34383.5827 -155616.7307 297.6613 -190000.3134 -155520.7037 299.2750 2.0724 34.0850 562940.8044 -2.4991 -2.4386 LDB: ============= START OF LOAD BALANCING ============== 21447.1 LDB: ============== END OF LOAD BALANCING =============== 21447.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21447.1 LDB: ============= START OF LOAD BALANCING ============== 21447.4 LDB: Largest compute 5798 load 0.024948 is 20.7% of average load 0.120399 LDB: Average compute 0.001352 is 1.1% of average load 0.120399 LDB: TIME 21447.4 LOAD: AVG 0.120399 MAX 0.168181 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.812 MB LDB: TIME 21447.4 LOAD: AVG 0.120399 MAX 0.168181 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.812 MB LDB: TIME 21447.4 LOAD: AVG 0.120399 MAX 0.168181 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21447.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21447.4 PRESSURE: 8153000 153.166 25.0132 -217.138 25.0129 242.968 -115.069 -217.137 -115.068 74.0486 GPRESSURE: 8153000 215.75 13.5575 -263.87 11.4702 256.435 -89.1411 -142.321 -142.282 99.6645 PRESSAVG: 8153000 13.8841 -14.9352 -1.60637 -14.9352 -40.746 -14.3957 -1.60637 -14.3957 28.8957 GPRESSAVG: 8153000 13.9135 -15.0986 -1.46334 -14.757 -40.5398 -13.8269 -1.70795 -15.2813 28.7373 TIMING: 8153000 CPU: 21445.6, 0.00260313/step Wall: 21445.6, 0.00260313/step, 1.33555 hours remaining, 210.488281 MB of memory in use. ENERGY: 8153000 628.4940 1906.2440 1832.6007 103.4980 -212936.8690 18271.5530 0.0000 0.0000 34676.6011 -155517.8783 300.1980 -190194.4794 -155417.5897 299.1316 156.7277 190.6165 562709.8974 0.6779 0.7037 PRESSURE: 8154000 -272.572 -47.4034 233.041 -47.4042 -388.454 154.495 233.041 154.495 -30.8296 GPRESSURE: 8154000 -278.7 43.587 347.53 -58.5352 -340.835 154.519 185.429 84.9096 36.2991 PRESSAVG: 8154000 -24.9956 1.89718 10.8005 1.89716 7.67437 -0.452122 10.8005 -0.452173 27.6436 GPRESSAVG: 8154000 -24.9972 2.22348 10.7225 1.50451 7.35122 -1.06274 10.8106 0.137616 27.5011 TIMING: 8154000 CPU: 21448.2, 0.00258787/step Wall: 21448.2, 0.00258787/step, 1.327 hours remaining, 210.687500 MB of memory in use. ENERGY: 8154000 649.1627 1874.9973 1878.5097 117.6476 -212527.2523 17979.3063 0.0000 0.0000 34538.2747 -155489.3540 299.0005 -190027.6287 -155394.3245 299.6906 -230.6185 -194.4119 562284.0256 3.4408 3.2850 PRESSURE: 8155000 209.241 -53.285 -171.79 -53.2841 68.5361 204.175 -171.788 204.176 -41.5837 GPRESSURE: 8155000 174.115 10.7231 -191.774 -114.844 137.899 171.647 -136.045 89.731 20.0641 PRESSAVG: 8155000 -19.6917 24.9357 12.685 24.9357 -0.357707 -34.2715 12.685 -34.2714 11.602 GPRESSAVG: 8155000 -19.6008 24.4267 13.1104 25.0614 -0.323911 -34.3925 12.8411 -34.2892 11.5356 TIMING: 8155000 CPU: 21450.8, 0.00259271/step Wall: 21450.8, 0.00259271/step, 1.32876 hours remaining, 210.687500 MB of memory in use. ENERGY: 8155000 646.8015 1943.0399 1832.9424 112.5066 -212928.1318 18295.7725 0.0000 0.0000 34271.7919 -155825.2771 296.6935 -190097.0690 -155735.3809 299.6376 78.7311 110.6928 562662.5291 -2.8158 -2.7964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8155000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8155000 WRITING COORDINATES TO RESTART FILE AT STEP 8155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8156000 -257.131 -11.3502 -145.089 -11.3495 -141.685 56.157 -145.09 56.1543 -155.478 GPRESSURE: 8156000 -208.34 -87.0135 -72.6061 36.7194 -135.848 95.9603 -82.6751 38.2969 -116.188 PRESSAVG: 8156000 -11.6013 -37.9318 -38.0505 -37.9318 3.90164 12.7213 -38.0505 12.7213 25.764 GPRESSAVG: 8156000 -11.6123 -37.5575 -38.0748 -37.8276 4.04007 12.4538 -38.1152 13.183 25.6573 TIMING: 8156000 CPU: 21453.5, 0.0027641/step Wall: 21453.5, 0.0027641/step, 1.41583 hours remaining, 210.687500 MB of memory in use. ENERGY: 8156000 611.4598 1880.8537 1841.3583 126.8996 -212659.7048 17813.6825 0.0000 0.0000 34555.6510 -155829.8000 299.1509 -190385.4510 -155730.4258 299.2706 -184.7646 -153.4584 563194.1620 6.0215 6.0284 LDB: ============= START OF LOAD BALANCING ============== 21457.7 LDB: ============== END OF LOAD BALANCING =============== 21457.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21457.7 LDB: ============= START OF LOAD BALANCING ============== 21457.9 LDB: Largest compute 5798 load 0.024184 is 20.1% of average load 0.120425 LDB: Average compute 0.001358 is 1.1% of average load 0.120425 LDB: TIME 21457.9 LOAD: AVG 0.120425 MAX 0.167981 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 21457.9 LOAD: AVG 0.120425 MAX 0.167981 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 21457.9 LOAD: AVG 0.120425 MAX 0.167981 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: ============== END OF LOAD BALANCING =============== 21457.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21458 PRESSURE: 8157000 4.8642 106.478 10.55 106.477 -110.216 53.3055 10.5502 53.3064 -285.451 GPRESSURE: 8157000 17.7586 60.7423 -70.9812 86.851 -74.7236 24.7152 17.9053 14.593 -226.784 PRESSAVG: 8157000 -13.1322 -24.4879 -0.0841958 -24.4879 5.80613 11.9561 -0.0841906 11.9561 -1.41841 GPRESSAVG: 8157000 -13.5085 -24.25 -0.146896 -24.8467 5.98597 12.6375 -0.28047 11.4503 -1.13955 TIMING: 8157000 CPU: 21456.1, 0.00260698/step Wall: 21456.1, 0.00260698/step, 1.33463 hours remaining, 211.585938 MB of memory in use. ENERGY: 8157000 603.8958 1834.2666 1870.3511 88.9152 -212757.8479 17968.3824 0.0000 0.0000 34277.5677 -156114.4691 296.7435 -190392.0368 -156021.9008 298.5129 -130.2675 -94.5831 562502.5756 -2.9148 -2.8874 PRESSURE: 8158000 -54.8111 177.242 25.2402 177.243 -13.5577 68.5316 25.2407 68.5311 22.3872 GPRESSURE: 8158000 -80.2174 211.202 30.0131 95.649 77.8962 79.6485 81.7277 104.994 54.3848 PRESSAVG: 8158000 -42.9754 7.12872 -2.92769 7.12874 32.7937 7.76499 -2.92767 7.76501 20.6208 GPRESSAVG: 8158000 -42.514 7.2826 -2.86384 7.19743 32.5677 7.65193 -2.82208 8.08972 20.5986 TIMING: 8158000 CPU: 21458.7, 0.00259301/step Wall: 21458.7, 0.00259301/step, 1.32676 hours remaining, 211.910156 MB of memory in use. ENERGY: 8158000 603.6318 1883.1574 1862.8354 104.9802 -212960.9100 18200.6686 0.0000 0.0000 34371.1552 -155934.4813 297.5537 -190305.6365 -155835.8673 298.4316 -15.3272 17.3545 563177.7755 3.4797 3.5508 PRESSURE: 8159000 -179.293 -168.055 -162.035 -168.055 -538.605 -15.9505 -162.034 -15.9479 -225.23 GPRESSURE: 8159000 -164.824 -131.118 -158.697 -160.762 -461.243 -1.11068 -103.136 -105.044 -217.374 PRESSAVG: 8159000 -13.1136 16.9747 -7.2327 16.9747 18.6781 18.7713 -7.23274 18.7712 -17.7947 GPRESSAVG: 8159000 -13.3072 16.6929 -7.1396 17.0363 18.831 18.8453 -7.27878 18.7552 -17.6358 TIMING: 8159000 CPU: 21461.3, 0.00259678/step Wall: 21461.3, 0.00259678/step, 1.32797 hours remaining, 211.921875 MB of memory in use. ENERGY: 8159000 638.7553 1880.7621 1838.8176 104.7034 -212381.8198 17615.9092 0.0000 0.0000 34702.7483 -155600.1238 300.4244 -190302.8721 -155505.9946 299.0268 -314.3763 -281.1470 564188.0146 -4.0767 -4.0373 PRESSURE: 8160000 -146.625 -145.707 86.0164 -145.708 -21.1271 -176.469 86.0164 -176.47 -169.678 GPRESSURE: 8160000 -59.3406 -66.968 11.5436 -138.237 -15.0633 -231.589 69.1726 -106.608 -170.44 PRESSAVG: 8160000 21.9592 -26.3125 12.5058 -26.3125 15.202 23.0459 12.5058 23.0459 -17.8678 GPRESSAVG: 8160000 22.2766 -25.9352 12.5663 -26.3542 15.1071 23.3649 12.7549 22.518 -17.8522 TIMING: 8160000 CPU: 21463.9, 0.00259331/step Wall: 21463.9, 0.00259331/step, 1.32547 hours remaining, 211.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8160000 642.1619 1888.7951 1847.2526 109.5311 -213181.0327 18217.0390 0.0000 0.0000 34615.8410 -155860.4120 299.6720 -190476.2530 -155751.3478 299.4882 -112.4767 -81.6145 563054.4816 6.4311 6.5105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8160000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8160000 WRITING COORDINATES TO RESTART FILE AT STEP 8160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21468.1 LDB: ============== END OF LOAD BALANCING =============== 21468.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21468.1 LDB: ============= START OF LOAD BALANCING ============== 21468.3 LDB: Largest compute 5797 load 0.023694 is 19.7% of average load 0.120396 LDB: Average compute 0.001346 is 1.1% of average load 0.120396 LDB: TIME 21468.3 LOAD: AVG 0.120396 MAX 0.167629 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.656 MB LDB: TIME 21468.3 LOAD: AVG 0.120396 MAX 0.167629 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: TIME 21468.3 LOAD: AVG 0.120396 MAX 0.167629 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21468.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21468.4 PRESSURE: 8161000 -409.882 157.007 87.2321 157.007 -129.712 67.9208 87.2336 67.9194 -435.82 GPRESSURE: 8161000 -335.783 116.589 112.877 167.021 -82.1586 112.305 21.76 114.77 -447.754 PRESSAVG: 8161000 5.04512 -5.08985 -16.5967 -5.08982 5.62791 37.1335 -16.5967 37.1335 -14.1094 GPRESSAVG: 8161000 4.87133 -5.15146 -16.889 -5.28987 5.98469 36.8378 -16.3721 37.3953 -14.2745 TIMING: 8161000 CPU: 21466.5, 0.00261552/step Wall: 21466.5, 0.00261552/step, 1.33609 hours remaining, 210.957031 MB of memory in use. ENERGY: 8161000 654.9879 1926.6264 1851.1234 102.3175 -212526.7174 17719.7448 0.0000 0.0000 34595.1099 -155676.8075 299.4925 -190271.9174 -155581.0790 298.9880 -325.1380 -288.5652 562969.0459 -1.1455 -1.1395 PRESSURE: 8162000 235.882 -74.2 -57.7575 -74.2014 46.1739 130.513 -57.7564 130.514 161.265 GPRESSURE: 8162000 296.56 -84.7412 -31.0259 -107.784 52.7142 221.176 -60.4702 149.298 190.148 PRESSAVG: 8162000 14.6068 -39.0842 -25.5181 -39.0842 13.8828 -8.16092 -25.5182 -8.1609 -6.22445 GPRESSAVG: 8162000 14.7632 -39.226 -25.6848 -38.611 13.3645 -8.34413 -25.427 -8.50517 -5.9406 TIMING: 8162000 CPU: 21469.1, 0.00258399/step Wall: 21469.1, 0.00258399/step, 1.31927 hours remaining, 210.957031 MB of memory in use. ENERGY: 8162000 644.6700 1844.1648 1883.2048 120.6037 -213300.4331 18496.3640 0.0000 0.0000 34684.9763 -155626.4494 300.2705 -190311.4257 -155529.8567 299.3172 147.7737 179.8075 561185.0765 7.4217 7.3957 PRESSURE: 8163000 -168.375 133.476 56.7533 133.477 202.391 165.015 56.753 165.015 214.46 GPRESSURE: 8163000 -95.3637 96.4528 4.49029 171.73 246.786 38.0425 140.815 145.599 198.564 PRESSAVG: 8163000 -19.2777 -6.71261 -3.73712 -6.71261 -12.0552 2.0703 -3.7371 2.07034 32.7736 GPRESSAVG: 8163000 -19.5041 -6.75438 -3.37217 -6.79086 -11.4448 2.19602 -3.99404 2.20985 32.749 TIMING: 8163000 CPU: 21471.7, 0.00258607/step Wall: 21471.7, 0.00258607/step, 1.31961 hours remaining, 210.957031 MB of memory in use. ENERGY: 8163000 640.9514 1918.3492 1854.8527 119.8055 -212987.9174 18313.0646 0.0000 0.0000 34488.2801 -155652.6138 298.5677 -190140.8939 -155560.3846 299.7232 82.8255 116.6621 561520.5312 0.4802 0.6000 PRESSURE: 8164000 -190.45 4.79763 17.2714 4.79923 -222.477 -95.138 17.272 -95.1379 -187.005 GPRESSURE: 8164000 -205.04 10.7152 61.35 -77.2177 -191.497 -122.273 -7.92421 -17.8596 -103.411 PRESSAVG: 8164000 -9.36166 -16.1192 -13.3713 -16.1193 60.7941 0.581957 -13.3713 0.58192 -42.5389 GPRESSAVG: 8164000 -9.13628 -16.1174 -13.0519 -15.88 60.4748 0.751649 -13.4689 0.540207 -42.5556 TIMING: 8164000 CPU: 21474.3, 0.00259026/step Wall: 21474.3, 0.00259026/step, 1.32103 hours remaining, 210.957031 MB of memory in use. ENERGY: 8164000 604.2315 1859.8050 1858.1473 106.0036 -212343.4245 17839.4723 0.0000 0.0000 34723.3376 -155352.4271 300.6026 -190075.7647 -155251.4575 300.1858 -199.9771 -166.6492 563707.4748 2.9645 2.9276 LDB: ============= START OF LOAD BALANCING ============== 21478.4 LDB: ============== END OF LOAD BALANCING =============== 21478.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21478.4 LDB: ============= START OF LOAD BALANCING ============== 21478.7 LDB: Largest compute 5797 load 0.023865 is 19.8% of average load 0.120358 LDB: Average compute 0.001346 is 1.1% of average load 0.120358 LDB: TIME 21478.7 LOAD: AVG 0.120358 MAX 0.16623 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 21478.7 LOAD: AVG 0.120358 MAX 0.16623 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 21478.7 LOAD: AVG 0.120358 MAX 0.16623 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 21478.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21478.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8165000 WRITING COORDINATES TO RESTART FILE AT STEP 8165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8165000 -160.067 -86.8674 221.585 -86.8663 -59.3696 49.5801 221.585 49.5803 100.889 GPRESSURE: 8165000 -139.503 -32.4932 263.379 -150.898 -29.8685 33.8036 164.528 87.1111 151.607 PRESSAVG: 8165000 -14.6231 22.3389 27.1836 22.3388 -5.11703 43.6997 27.1836 43.6997 17.529 GPRESSAVG: 8165000 -14.4546 22.5572 26.5915 21.8648 -5.21217 43.6791 27.2227 43.6858 17.3112 TIMING: 8165000 CPU: 21477.2, 0.00290189/step Wall: 21477.2, 0.00290189/step, 1.47916 hours remaining, 211.789062 MB of memory in use. ENERGY: 8165000 641.6223 1912.7069 1854.1309 101.4711 -212926.7266 18041.9946 0.0000 0.0000 34468.8441 -155905.9567 298.3994 -190374.8008 -155812.9204 299.3792 -39.5159 -5.9214 561288.8949 -0.7370 -0.7852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8165000 PRESSURE: 8166000 -129.361 -60.9144 -42.8606 -60.9144 273.212 -44.6606 -42.8602 -44.6602 293.471 GPRESSURE: 8166000 -92.1418 -83.819 -3.83518 -54.6204 295.39 -14.2967 -39.5992 -50.4548 342.49 PRESSAVG: 8166000 14.3462 -31.1912 -17.9566 -31.1911 -24.1752 18.1116 -17.9567 18.1116 21.0522 GPRESSAVG: 8166000 14.2811 -31.4764 -17.7873 -31.0366 -24.2059 17.8712 -18.0807 18.162 21.0238 TIMING: 8166000 CPU: 21479.8, 0.00258625/step Wall: 21479.8, 0.00258625/step, 1.31755 hours remaining, 211.843750 MB of memory in use. ENERGY: 8166000 657.2676 1893.9144 1817.7862 112.0744 -213166.9730 18519.7087 0.0000 0.0000 34591.4183 -155574.8033 299.4606 -190166.2217 -155486.1378 299.4147 145.7736 181.9128 564436.6676 3.7411 3.6997 PRESSURE: 8167000 36.5984 97.0877 -104.402 97.0875 -52.1455 43.7022 -104.403 43.7024 -44.9926 GPRESSURE: 8167000 106.236 170.127 -48.5439 42.6959 -93.6995 13.5162 -126.573 145.296 24.7384 PRESSAVG: 8167000 0.949799 20.7787 -7.78443 20.7787 -28.8373 9.01246 -7.78444 9.01246 31.2953 GPRESSAVG: 8167000 0.884526 21.2103 -8.37334 20.6547 -28.903 9.0391 -7.41521 8.83939 31.2897 TIMING: 8167000 CPU: 21482.4, 0.00258762/step Wall: 21482.4, 0.00258762/step, 1.31753 hours remaining, 211.843750 MB of memory in use. ENERGY: 8167000 653.0168 1911.4540 1851.5418 102.9417 -212319.1280 18031.5934 0.0000 0.0000 34403.9365 -155364.6439 297.8375 -189768.5804 -155273.9805 300.5961 -20.1799 12.4250 563476.7937 1.1359 1.0904 PRESSURE: 8168000 -229.265 12.7155 81.119 12.7159 116.592 50.7419 81.1188 50.742 -100.781 GPRESSURE: 8168000 -223.433 60.0499 -4.44133 16.6295 84.7214 -9.84056 106.001 65.8688 30.0106 PRESSAVG: 8168000 4.1015 7.68973 39.3807 7.68974 -19.5309 8.76587 39.3808 8.76584 15.7109 GPRESSAVG: 8168000 3.96155 7.70962 39.5163 7.62283 -19.2952 8.79413 38.9702 8.68378 15.5728 TIMING: 8168000 CPU: 21485, 0.00258679/step Wall: 21485, 0.00258679/step, 1.31639 hours remaining, 211.914062 MB of memory in use. ENERGY: 8168000 643.6751 1889.8575 1848.6043 108.9613 -213064.8526 18225.6091 0.0000 0.0000 34544.7600 -155803.3853 299.0566 -190348.1453 -155708.6506 299.8962 -71.1516 -36.2336 562087.8601 0.0938 0.0797 LDB: ============= START OF LOAD BALANCING ============== 21489.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21489.1 LDB: =============== DONE WITH MIGRATION ================ 21489.1 LDB: ============= START OF LOAD BALANCING ============== 21489.4 LDB: Largest compute 5797 load 0.024094 is 20.0% of average load 0.120280 LDB: Average compute 0.001355 is 1.1% of average load 0.120280 LDB: TIME 21489.4 LOAD: AVG 0.12028 MAX 0.166459 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21489.4 LOAD: AVG 0.12028 MAX 0.166459 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: TIME 21489.4 LOAD: AVG 0.12028 MAX 0.166459 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21489.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21489.4 PRESSURE: 8169000 -64.6146 217.844 205.275 217.844 233.024 71.8246 205.276 71.8241 200.074 GPRESSURE: 8169000 -2.46541 213.756 139.798 183.979 248.761 45.1142 233.876 48.2122 215.442 PRESSAVG: 8169000 -3.1964 24.8041 14.4209 24.8042 -7.20296 -4.96862 14.4209 -4.9686 18.1273 GPRESSAVG: 8169000 -3.08496 24.2162 14.7293 24.8855 -7.68401 -5.61434 14.7365 -4.54661 18.3672 TIMING: 8169000 CPU: 21487.6, 0.0025948/step Wall: 21487.6, 0.0025948/step, 1.31974 hours remaining, 211.527344 MB of memory in use. ENERGY: 8169000 621.3364 1881.9602 1865.5884 116.6228 -212860.0751 18317.4132 0.0000 0.0000 34572.4814 -155484.6727 299.2966 -190057.1541 -155388.6533 299.2144 122.8281 153.9123 562217.1655 2.5760 2.5327 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8170000 WRITING COORDINATES TO RESTART FILE AT STEP 8170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8170000 109.418 -16.7779 -69.4514 -16.7775 -194.341 15.8222 -69.4516 15.8212 -366.12 GPRESSURE: 8170000 139.02 -41.6025 -94.9418 -54.4354 -190.691 75.6372 -78.0984 -11.7796 -309.425 PRESSAVG: 8170000 2.39346 22.0143 13.1835 22.0143 8.64878 18.2303 13.1835 18.2303 -5.19285 GPRESSAVG: 8170000 2.27249 22.0524 12.9928 22.0174 8.75318 18.4698 13.3273 17.8528 -5.22656 TIMING: 8170000 CPU: 21490.4, 0.00280515/step Wall: 21490.4, 0.00280515/step, 1.42595 hours remaining, 211.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8170000 618.1900 1842.2096 1860.8355 114.8068 -212717.6528 18155.9320 0.0000 0.0000 34408.6365 -155717.0425 297.8782 -190125.6790 -155618.0935 299.6573 -150.3478 -120.3652 563084.7372 1.9498 1.9330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8170000 WRITING VELOCITIES TO RESTART FILE AT STEP 8170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8171000 -101.237 -51.1103 -76.3687 -51.1104 -204.249 -6.61402 -76.3685 -6.61378 -354.424 GPRESSURE: 8171000 -52.8624 -63.7534 1.81418 -56.8515 -209.415 49.1426 -74.423 -63.9 -297.817 PRESSAVG: 8171000 18.9377 -20.2612 29.3732 -20.2612 25.1291 3.51616 29.3732 3.51613 -10.3224 GPRESSAVG: 8171000 18.8943 -20.5595 29.6429 -20.2627 25.0011 3.41831 29.4093 3.24149 -10.2067 TIMING: 8171000 CPU: 21493, 0.00259888/step Wall: 21493, 0.00259888/step, 1.32038 hours remaining, 211.652344 MB of memory in use. ENERGY: 8171000 612.5620 1870.5537 1855.6887 95.1120 -212687.0671 17832.5772 0.0000 0.0000 34570.9929 -155849.5805 299.2837 -190420.5734 -155753.5026 298.8980 -219.9700 -186.6983 563998.2024 11.2482 11.2296 PRESSURE: 8172000 -77.8181 -51.2991 103.638 -51.2994 -83.7838 7.87912 103.639 7.87958 -296.916 GPRESSURE: 8172000 -39.0863 -16.2885 117.195 -86.072 -56.6571 -52.8248 125.495 95.6141 -271.821 PRESSAVG: 8172000 -31.5256 -30.9161 -2.92938 -30.9162 15.4682 10.6261 -2.92939 10.6261 12.5197 GPRESSAVG: 8172000 -31.6323 -30.7385 -3.05097 -30.906 15.623 10.6532 -3.42572 10.5319 12.6938 TIMING: 8172000 CPU: 21495.6, 0.00259085/step Wall: 21495.6, 0.00259085/step, 1.31558 hours remaining, 211.652344 MB of memory in use. ENERGY: 8172000 633.4885 1850.5896 1826.2378 100.4541 -212646.6065 17912.5583 0.0000 0.0000 34529.5268 -155793.7515 298.9248 -190323.2783 -155692.6783 298.5917 -152.8394 -122.5215 562507.1965 -1.1792 -1.1052 LDB: ============= START OF LOAD BALANCING ============== 21499.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21499.7 LDB: =============== DONE WITH MIGRATION ================ 21499.7 LDB: ============= START OF LOAD BALANCING ============== 21500 LDB: Largest compute 5798 load 0.024046 is 20.0% of average load 0.120395 LDB: Average compute 0.001354 is 1.1% of average load 0.120395 LDB: TIME 21500 LOAD: AVG 0.120395 MAX 0.167648 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 21500 LOAD: AVG 0.120395 MAX 0.167648 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 21500 LOAD: AVG 0.120395 MAX 0.167648 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 21500 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21500 PRESSURE: 8173000 -66.5207 83.5513 143.143 83.5504 201.53 26.6469 143.143 26.6476 -57.0442 GPRESSURE: 8173000 -18.5128 100.687 92.673 96.8375 236.406 45.4593 157.703 -32.3805 -36.6203 PRESSAVG: 8173000 -8.03681 -14.7166 -0.309023 -14.7166 24.0302 -16.374 -0.309002 -16.374 -15.8149 GPRESSAVG: 8173000 -7.90874 -14.1752 0.0119561 -14.6099 23.979 -16.8503 -0.145533 -16.283 -16.0845 TIMING: 8173000 CPU: 21498.1, 0.00259499/step Wall: 21498.1, 0.00259499/step, 1.31696 hours remaining, 213.839844 MB of memory in use. ENERGY: 8173000 631.1150 1799.7841 1858.1212 112.9635 -213150.0539 18354.6023 0.0000 0.0000 34560.7155 -155832.7522 299.1948 -190393.4677 -155747.6005 299.0778 25.9884 60.4243 563073.9007 0.0595 -0.0047 PRESSURE: 8174000 -37.539 -25.7045 -8.48728 -25.7041 163.932 26.2932 -8.48651 26.2935 -60.3235 GPRESSURE: 8174000 14.4515 -60.6202 -18.5117 23.6817 184.528 25.0442 -88.4463 -18.4217 -50.5465 PRESSAVG: 8174000 3.88697 7.14713 1.47777 7.14715 3.32545 20.0628 1.47778 20.0627 -6.2776 GPRESSAVG: 8174000 3.4859 7.33611 1.44434 7.02261 3.29947 20.4517 1.65177 19.9314 -6.02813 TIMING: 8174000 CPU: 21500.7, 0.00258052/step Wall: 21500.7, 0.00258052/step, 1.3089 hours remaining, 213.910156 MB of memory in use. ENERGY: 8174000 649.6333 1912.6872 1867.2844 99.5569 -212934.5629 18185.5229 0.0000 0.0000 34535.9184 -155683.9598 298.9801 -190219.8782 -155585.1286 299.3645 22.0230 49.4778 562590.2860 0.3116 0.2524 PRESSURE: 8175000 -260.485 -75.5178 -22.8367 -75.5174 -89.7006 -49.1583 -22.8359 -49.1568 -96.2217 GPRESSURE: 8175000 -236.666 -118.775 -19.5606 -32.0315 -40.1632 21.0232 -21.0344 -55.7567 -63.1275 PRESSAVG: 8175000 10.0607 -5.44143 7.75776 -5.44145 19.3485 -6.9249 7.75778 -6.9249 -35.1061 GPRESSAVG: 8175000 10.5623 -5.91359 7.62967 -5.30584 19.2883 -6.72287 7.56946 -6.81115 -35.2239 TIMING: 8175000 CPU: 21503.3, 0.00258073/step Wall: 21503.3, 0.00258073/step, 1.30828 hours remaining, 213.910156 MB of memory in use. ENERGY: 8175000 630.6194 1881.4370 1842.2258 119.6126 -212358.3469 17758.6865 0.0000 0.0000 34650.1239 -155475.6418 299.9688 -190125.7656 -155378.2359 299.9071 -148.8025 -113.3189 562277.5620 -1.8990 -1.7911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8175000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8175000 WRITING COORDINATES TO RESTART FILE AT STEP 8175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8176000 -191.942 -34.0513 -79.1898 -34.0502 -40.5327 -101.844 -79.1909 -101.841 121.42 GPRESSURE: 8176000 -185.851 -39.2745 -52.684 -29.9132 9.52433 -72.4131 -100.025 -81.6378 158.511 PRESSAVG: 8176000 2.06186 10.3385 -8.34827 10.3385 31.7713 8.55366 -8.34827 8.55366 -17.546 GPRESSAVG: 8176000 1.96612 10.3935 -8.05352 10.348 31.7608 8.15708 -8.19903 8.32135 -17.4414 TIMING: 8176000 CPU: 21505.9, 0.00259951/step Wall: 21505.9, 0.00259951/step, 1.31709 hours remaining, 213.910156 MB of memory in use. ENERGY: 8176000 638.0071 1901.3638 1839.7137 109.4606 -212629.1438 18078.4881 0.0000 0.0000 34635.4123 -155426.6981 299.8414 -190062.1104 -155334.0629 299.7042 -37.0183 -5.9384 562932.2773 5.4291 5.4285 LDB: ============= START OF LOAD BALANCING ============== 21510.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21510.1 LDB: =============== DONE WITH MIGRATION ================ 21510.1 LDB: ============= START OF LOAD BALANCING ============== 21510.3 LDB: Largest compute 5797 load 0.024260 is 20.1% of average load 0.120489 LDB: Average compute 0.001351 is 1.1% of average load 0.120489 LDB: TIME 21510.3 LOAD: AVG 0.120489 MAX 0.165421 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.844 MB LDB: TIME 21510.3 LOAD: AVG 0.120489 MAX 0.165421 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.844 MB LDB: TIME 21510.3 LOAD: AVG 0.120489 MAX 0.165421 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21510.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21510.3 PRESSURE: 8177000 89.6402 14.3203 78.9705 14.321 51.6288 59.3527 78.9698 59.3525 163.772 GPRESSURE: 8177000 156.346 -51.4992 123.553 -95.7596 34.9877 31.9398 19.9293 33.9454 207.65 PRESSAVG: 8177000 -6.64675 29.0665 -25.949 29.0665 7.54801 7.92474 -25.9491 7.9247 -5.43523 GPRESSAVG: 8177000 -6.75087 29.5338 -25.8315 28.8677 7.89144 7.95733 -26.239 8.10177 -5.68337 TIMING: 8177000 CPU: 21508.5, 0.00259668/step Wall: 21508.5, 0.00259668/step, 1.31493 hours remaining, 210.042969 MB of memory in use. ENERGY: 8177000 633.0864 1926.2433 1849.8337 103.0355 -212860.3276 18254.4760 0.0000 0.0000 34491.0264 -155602.6262 298.5915 -190093.6526 -155506.6717 299.3358 101.6804 132.9944 562807.3829 -1.5113 -1.5143 PRESSURE: 8178000 62.2788 -112.181 56.7954 -112.181 -46.5509 21.5393 56.7956 21.5395 71.5557 GPRESSURE: 8178000 108.096 -163.342 41.3132 -65.6161 7.86682 -5.17295 -20.1744 79.0046 78.5284 PRESSAVG: 8178000 -49.4144 -10.6844 -26.8729 -10.6844 21.6728 -8.52025 -26.8729 -8.5202 40.864 GPRESSAVG: 8178000 -49.2762 -10.8676 -26.9462 -10.1714 21.385 -8.44145 -26.9873 -8.41697 40.7877 TIMING: 8178000 CPU: 21511.1, 0.00258373/step Wall: 21511.1, 0.00258373/step, 1.30766 hours remaining, 210.042969 MB of memory in use. ENERGY: 8178000 629.8262 1861.8213 1815.2409 106.4863 -213102.2199 18294.0602 0.0000 0.0000 34632.7683 -155762.0166 299.8185 -190394.7850 -155666.0684 299.0585 29.0945 64.8303 563544.5924 4.3741 4.2988 PRESSURE: 8179000 -161.398 17.7664 113.346 17.7665 141.909 39.0807 113.345 39.0801 15.6876 GPRESSURE: 8179000 -83.0652 26.0079 60.6196 -6.10216 138.558 24.1611 86.2077 35.7966 33.7874 PRESSAVG: 8179000 -17.1539 13.4151 26.5546 13.4151 52.5543 -9.24554 26.5546 -9.24555 -21.9337 GPRESSAVG: 8179000 -17.2541 13.3168 26.6429 13.6556 52.6881 -9.41629 26.8206 -9.22273 -21.7505 TIMING: 8179000 CPU: 21513.7, 0.00259182/step Wall: 21513.7, 0.00259182/step, 1.31103 hours remaining, 210.042969 MB of memory in use. ENERGY: 8179000 637.2400 1892.8809 1861.6745 105.9333 -212726.4125 18058.0994 0.0000 0.0000 34516.3082 -155654.2762 298.8103 -190170.5844 -155563.6353 299.1848 -1.2673 29.7600 563103.8643 4.4889 4.5612 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8180000 WRITING COORDINATES TO RESTART FILE AT STEP 8180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8180000 266.05 76.8753 -169.127 76.8749 -30.4794 -127.559 -169.128 -127.559 240.059 GPRESSURE: 8180000 274.602 83.9042 -172.563 90.9296 10.6989 -143.717 -182.945 -120.92 297.857 PRESSAVG: 8180000 10.8907 -3.62648 8.25915 -3.62647 38.0514 11.4106 8.25917 11.4107 -35.147 GPRESSAVG: 8180000 10.8536 -3.64306 7.76502 -3.893 37.8919 11.3855 8.64271 10.9215 -35.2824 TIMING: 8180000 CPU: 21516.3, 0.00261277/step Wall: 21516.3, 0.00261277/step, 1.3209 hours remaining, 210.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8180000 621.2824 1903.0076 1832.7888 108.1175 -213324.9684 18469.4260 0.0000 0.0000 34494.8089 -155895.5372 298.6242 -190390.3460 -155803.6546 299.2791 158.5433 194.3861 561168.3677 4.5984 4.4877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8180000 LDB: ============= START OF LOAD BALANCING ============== 21520.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21520.4 LDB: =============== DONE WITH MIGRATION ================ 21520.4 LDB: ============= START OF LOAD BALANCING ============== 21520.7 LDB: Largest compute 5797 load 0.023273 is 19.3% of average load 0.120435 LDB: Average compute 0.001353 is 1.1% of average load 0.120435 LDB: TIME 21520.7 LOAD: AVG 0.120435 MAX 0.167176 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 21520.7 LOAD: AVG 0.120435 MAX 0.167176 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 21520.7 LOAD: AVG 0.120435 MAX 0.167176 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 21520.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21520.7 PRESSURE: 8181000 20.8162 22.1173 5.3629 22.1171 32.815 -66.9652 5.36298 -66.9661 541.785 GPRESSURE: 8181000 82.1854 -24.753 94.3216 34.8487 34.6299 -65.9661 47.1329 -99.8708 575.156 PRESSAVG: 8181000 43.515 -11.9011 -8.92007 -11.9011 -39.7699 2.75 -8.92009 2.74994 -5.41297 GPRESSAVG: 8181000 43.4055 -11.679 -8.53292 -12.2194 -39.5024 2.2577 -9.04295 3.21121 -5.47273 TIMING: 8181000 CPU: 21518.9, 0.00260625/step Wall: 21518.9, 0.00260625/step, 1.31688 hours remaining, 210.957031 MB of memory in use. ENERGY: 8181000 625.8105 1884.4071 1849.2783 91.1425 -213228.2493 18429.5712 0.0000 0.0000 34763.8164 -155584.2232 300.9530 -190348.0397 -155487.0395 299.6992 198.4721 230.6571 562781.4608 -0.5560 -0.5232 PRESSURE: 8182000 -79.9625 273.968 -122.047 273.967 -353.476 -29.1973 -122.046 -29.1969 -73.7012 GPRESSURE: 8182000 -21.7109 292.058 -203.194 183.295 -332.695 -21.2256 -16.7319 -36.4085 -49.4647 PRESSAVG: 8182000 37.082 -10.2094 19.4493 -10.2094 -39.1105 24.1299 19.4493 24.1299 6.50715 GPRESSAVG: 8182000 37.3946 -10.8274 19.362 -9.55474 -39.1914 24.2896 19.1997 23.9321 6.25203 TIMING: 8182000 CPU: 21521.5, 0.00259468/step Wall: 21521.5, 0.00259468/step, 1.31031 hours remaining, 210.957031 MB of memory in use. ENERGY: 8182000 687.9747 1925.9033 1834.8549 96.9805 -212629.1280 17930.3890 0.0000 0.0000 34689.7648 -155463.2608 300.3120 -190153.0256 -155365.3061 300.0464 -169.0467 -134.6234 561711.2953 1.4929 1.4851 PRESSURE: 8183000 -126.586 90.0481 -125.979 90.0485 -176.211 -6.21871 -125.98 -6.21853 -243.434 GPRESSURE: 8183000 -78.153 145.621 -145.509 37.959 -142.156 41.2646 -62.5846 -80.4691 -227.205 PRESSAVG: 8183000 21.0725 -3.075 -14.8538 -3.075 -1.7428 10.5114 -14.8538 10.5113 -1.87473 GPRESSAVG: 8183000 20.7993 -2.3536 -14.8387 -3.79596 -1.34311 10.1193 -14.576 10.9149 -1.84438 TIMING: 8183000 CPU: 21524.1, 0.00259043/step Wall: 21524.1, 0.00259043/step, 1.30745 hours remaining, 210.957031 MB of memory in use. ENERGY: 8183000 648.1478 1881.0239 1841.0274 88.9759 -212822.7454 18015.1583 0.0000 0.0000 34645.5579 -155702.8542 299.9293 -190348.4121 -155611.1615 299.9492 -182.0767 -149.1715 563270.1804 5.8183 5.8706 PRESSURE: 8184000 188.919 -183.689 -27.5645 -183.69 45.1363 73.1172 -27.564 73.1169 22.9319 GPRESSURE: 8184000 183.417 -163.918 48.4256 -161.985 84.7459 42.543 -43.6883 167.686 70.2553 PRESSAVG: 8184000 -17.2152 -37.3487 -26.4795 -37.3487 29.3368 -10.3595 -26.4795 -10.3596 -1.64373 GPRESSAVG: 8184000 -17.3025 -37.3229 -26.1016 -37.1844 29.2247 -9.74375 -26.6091 -10.3876 -1.59545 TIMING: 8184000 CPU: 21526.7, 0.00259136/step Wall: 21526.7, 0.00259136/step, 1.3072 hours remaining, 210.957031 MB of memory in use. ENERGY: 8184000 626.9958 1875.6557 1865.9147 109.2314 -212544.0166 17929.9917 0.0000 0.0000 34616.0886 -155520.1387 299.6741 -190136.2273 -155426.7557 299.7820 85.6625 112.8060 561576.1402 3.4926 3.4422 LDB: ============= START OF LOAD BALANCING ============== 21530.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21530.8 LDB: =============== DONE WITH MIGRATION ================ 21530.8 LDB: ============= START OF LOAD BALANCING ============== 21531.1 LDB: Largest compute 5797 load 0.024737 is 20.5% of average load 0.120417 LDB: Average compute 0.001349 is 1.1% of average load 0.120417 LDB: TIME 21531.1 LOAD: AVG 0.120417 MAX 0.167458 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.496 MB LDB: TIME 21531.1 LOAD: AVG 0.120417 MAX 0.167458 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: TIME 21531.1 LOAD: AVG 0.120417 MAX 0.167458 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21531.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21531.1 PRESSURE: 8185000 -83.1825 -245.774 -3.6169 -245.774 -216.958 -46.5176 -3.61732 -46.517 -165.793 GPRESSURE: 8185000 -44.1799 -186.329 -8.79324 -230.951 -184.938 -45.3738 -38.0742 -64.2765 -143.601 PRESSAVG: 8185000 17.8062 -3.65633 -26.2181 -3.65634 -30.5759 46.0994 -26.2181 46.0994 18.6202 GPRESSAVG: 8185000 17.8729 -3.9191 -26.4867 -3.37845 -30.4904 45.9313 -26.1951 46.0755 18.5099 TIMING: 8185000 CPU: 21529.3, 0.00260152/step Wall: 21529.3, 0.00260152/step, 1.3116 hours remaining, 213.703125 MB of memory in use. ENERGY: 8185000 653.9379 1898.6262 1867.4583 111.3005 -212875.2928 17922.4687 0.0000 0.0000 34638.6278 -155782.8734 299.8693 -190421.5012 -155682.1807 299.4312 -155.3112 -124.2396 561498.7586 1.9502 1.9642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8185000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8185000 WRITING COORDINATES TO RESTART FILE AT STEP 8185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8186000 -123.58 -171.087 32.3716 -171.087 -85.048 -25.9052 32.373 -25.9067 -125.754 GPRESSURE: 8186000 -165.748 -106.227 16.681 -147.934 31.6923 43.8561 131.332 -59.9977 -109.279 PRESSAVG: 8186000 66.9083 -21.391 1.38121 -21.391 -22.0814 -17.897 1.3812 -17.897 -28.9368 GPRESSAVG: 8186000 67.1859 -21.1478 1.85411 -21.1907 -22.1124 -17.909 1.13048 -18.3936 -29.0056 TIMING: 8186000 CPU: 21532.2, 0.0029237/step Wall: 21532.2, 0.0029237/step, 1.47322 hours remaining, 213.906250 MB of memory in use. ENERGY: 8186000 626.2736 1823.3976 1854.0089 120.3460 -213000.7502 18188.4180 0.0000 0.0000 34488.9766 -155899.3294 298.5737 -190388.3060 -155803.8452 298.4876 -111.4606 -81.1116 563686.0098 5.2967 5.3559 PRESSURE: 8187000 41.7078 -174.659 199.518 -174.658 -288.19 113.119 199.518 113.118 -315.643 GPRESSURE: 8187000 91.0676 -103.62 122.17 -181.093 -233.845 188.051 285.375 117.319 -303.795 PRESSAVG: 8187000 23.8083 -3.58505 -3.04087 -3.58508 -5.58514 -24.9407 -3.04088 -24.9406 -18.2205 GPRESSAVG: 8187000 23.8572 -3.595 -3.62652 -3.49081 -5.50884 -24.8406 -2.99857 -24.8268 -17.9636 TIMING: 8187000 CPU: 21534.8, 0.0025894/step Wall: 21534.8, 0.0025894/step, 1.30405 hours remaining, 213.906250 MB of memory in use. ENERGY: 8187000 631.8206 1872.3301 1872.8771 106.5305 -212663.7000 18044.5407 0.0000 0.0000 34508.0753 -155627.5257 298.7391 -190135.6010 -155540.5394 299.0224 -187.3752 -148.8574 564298.6649 0.0009 0.1282 PRESSURE: 8188000 104.661 122.408 115.973 122.407 -128.373 -20.8477 115.975 -20.8469 -92.6042 GPRESSURE: 8188000 68.1593 121.467 107.298 125.903 -79.5513 -24.7459 141.852 -31.1675 -8.28093 PRESSAVG: 8188000 -25.5785 -5.75116 2.22513 -5.75115 7.49434 12.3974 2.22512 12.3974 34.0511 GPRESSAVG: 8188000 -25.4577 -5.80241 2.61853 -5.8059 7.29355 12.2911 2.00977 12.5019 34.2654 TIMING: 8188000 CPU: 21537.4, 0.00258606/step Wall: 21537.4, 0.00258606/step, 1.30165 hours remaining, 213.906250 MB of memory in use. ENERGY: 8188000 625.5462 1875.3675 1854.5908 113.9990 -213048.3740 18040.4151 0.0000 0.0000 34593.7344 -155944.7209 299.4806 -190538.4553 -155849.2483 298.8834 -38.7720 -6.5576 561659.5424 5.3223 5.3671 LDB: ============= START OF LOAD BALANCING ============== 21541.5 LDB: ============== END OF LOAD BALANCING =============== 21541.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21541.5 LDB: ============= START OF LOAD BALANCING ============== 21541.8 LDB: Largest compute 5797 load 0.023279 is 19.3% of average load 0.120367 LDB: Average compute 0.001352 is 1.1% of average load 0.120367 LDB: TIME 21541.8 LOAD: AVG 0.120367 MAX 0.169096 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 21541.8 LOAD: AVG 0.120367 MAX 0.169096 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 21541.8 LOAD: AVG 0.120367 MAX 0.169096 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21541.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21541.8 PRESSURE: 8189000 -70.1136 37.1394 127.457 37.1387 -102.187 5.84867 127.458 5.84827 -285.754 GPRESSURE: 8189000 33.8292 20.3323 124.21 14.8172 -96.5603 -11.2934 104.723 20.3803 -293.574 PRESSAVG: 8189000 -10.178 -3.89934 -32.7793 -3.89939 22.0194 18.108 -32.7793 18.108 -2.96612 GPRESSAVG: 8189000 -10.1498 -3.98209 -33.1239 -4.28298 22.1499 18.1713 -32.7175 17.8616 -3.18384 TIMING: 8189000 CPU: 21540, 0.00260674/step Wall: 21540, 0.00260674/step, 1.31134 hours remaining, 211.070312 MB of memory in use. ENERGY: 8189000 647.2385 1946.3685 1896.3633 112.5462 -212595.7983 17953.7548 0.0000 0.0000 34482.3674 -155557.1596 298.5165 -190039.5270 -155462.5481 298.9394 -152.6849 -118.7683 564021.4166 2.9585 2.9388 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8190000 WRITING COORDINATES TO RESTART FILE AT STEP 8190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8190000 235.608 20.668 -27.6073 20.6676 42.2906 119.842 -27.6078 119.842 85.6722 GPRESSURE: 8190000 261.349 58.3085 -106.846 79.9012 84.5803 169.239 64.1641 57.1299 124.73 PRESSAVG: 8190000 -37.4222 -5.91326 6.85444 -5.91325 32.5232 18.0251 6.85446 18.0251 12.158 GPRESSAVG: 8190000 -37.4892 -5.79407 7.05628 -5.44883 32.5527 18.3938 6.9264 18.1457 12.1953 TIMING: 8190000 CPU: 21542.6, 0.00261734/step Wall: 21542.6, 0.00261734/step, 1.31594 hours remaining, 211.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8190000 609.4184 1855.8184 1847.7981 104.1047 -213134.9716 18354.1280 0.0000 0.0000 34789.6475 -155574.0564 301.1767 -190363.7039 -155477.5601 299.5674 121.1902 156.8862 562772.7423 2.4197 2.4196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8190000 PRESSURE: 8191000 99.2188 -30.3159 -85.5902 -30.3159 -157.313 -201.516 -85.5891 -201.516 -164.252 GPRESSURE: 8191000 127.619 -60.5405 -21.2919 -26.7605 -165.57 -172.629 -69.1144 -144.197 -89.7443 PRESSAVG: 8191000 21.8261 -4.95566 14.0716 -4.95562 -48.6204 12.5294 14.0716 12.5294 19.8793 GPRESSAVG: 8191000 21.8997 -4.89411 13.5435 -5.43617 -48.6971 12.1517 14.0555 12.5071 20.1702 TIMING: 8191000 CPU: 21545.2, 0.00258991/step Wall: 21545.2, 0.00258991/step, 1.30143 hours remaining, 211.273438 MB of memory in use. ENERGY: 8191000 608.7723 1901.0733 1909.1429 98.1089 -213057.3068 18230.5255 0.0000 0.0000 34543.1592 -155766.5247 299.0428 -190309.6839 -155668.4444 299.5583 -74.1152 -42.5648 563383.4809 -2.3050 -2.2090 PRESSURE: 8192000 202.633 17.3268 -42.8645 17.3271 45.5595 -65.5972 -42.865 -65.5964 56.3987 GPRESSURE: 8192000 213.391 -22.4051 -24.2187 65.5236 112.269 -47.2597 -14.9474 -33.9723 79.4339 PRESSAVG: 8192000 55.0454 7.69661 -40.851 7.69663 -56.4286 -18.7604 -40.851 -18.7605 0.160729 GPRESSAVG: 8192000 54.7856 7.32687 -40.6302 8.33061 -56.1493 -18.2211 -40.4439 -18.9789 0.185029 TIMING: 8192000 CPU: 21547.8, 0.00258596/step Wall: 21547.8, 0.00258596/step, 1.29873 hours remaining, 211.273438 MB of memory in use. ENERGY: 8192000 637.6594 1877.5330 1838.9449 102.3322 -213168.8078 18502.6720 0.0000 0.0000 34573.7634 -155635.9029 299.3077 -190209.6663 -155542.2966 299.4140 101.5303 135.0314 564014.9368 -0.4075 -0.3929 LDB: ============= START OF LOAD BALANCING ============== 21551.9 LDB: ============== END OF LOAD BALANCING =============== 21551.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21551.9 LDB: ============= START OF LOAD BALANCING ============== 21552.2 LDB: Largest compute 5797 load 0.023773 is 19.7% of average load 0.120454 LDB: Average compute 0.001351 is 1.1% of average load 0.120454 LDB: TIME 21552.2 LOAD: AVG 0.120454 MAX 0.168019 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 21552.2 LOAD: AVG 0.120454 MAX 0.168019 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: TIME 21552.2 LOAD: AVG 0.120454 MAX 0.168019 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.816 MB LDB: ============== END OF LOAD BALANCING =============== 21552.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21552.2 PRESSURE: 8193000 -122.61 22.3742 13.5891 22.3746 -2.70802 72.8711 13.589 72.8723 -172.267 GPRESSURE: 8193000 -122.834 23.6016 47.7881 -74.4647 37.2567 29.9165 -39.0062 128.161 -104.437 PRESSAVG: 8193000 -0.142015 -15.951 17.8749 -15.951 -1.68316 15.4637 17.8749 15.4636 16.3204 GPRESSAVG: 8193000 -0.216286 -15.9479 18.3524 -16.2006 -1.63618 15.5049 17.4572 15.6602 16.4436 TIMING: 8193000 CPU: 21550.4, 0.00260576/step Wall: 21550.4, 0.00260576/step, 1.30795 hours remaining, 209.843750 MB of memory in use. ENERGY: 8193000 638.4204 1856.3403 1851.6195 113.3670 -212788.5993 18002.0198 0.0000 0.0000 34569.7979 -155757.0345 299.2734 -190326.8324 -155659.6676 298.8219 -99.1949 -63.3383 563406.7658 4.8317 4.8637 PRESSURE: 8194000 -26.1788 56.6555 62.3368 56.6551 34.0219 47.8479 62.3365 47.848 -265.812 GPRESSURE: 8194000 60.7898 83.0768 79.6501 -5.7353 61.5346 13.0043 -61.4912 10.957 -289.209 PRESSAVG: 8194000 16.0605 -18.986 8.64778 -18.986 -9.65661 14.2477 8.64777 14.2477 -12.455 GPRESSAVG: 8194000 16.0685 -19.2649 8.23998 -18.8028 -9.89306 14.2677 8.62217 13.9584 -12.3247 TIMING: 8194000 CPU: 21553, 0.00258584/step Wall: 21553, 0.00258584/step, 1.29723 hours remaining, 209.843750 MB of memory in use. ENERGY: 8194000 657.1855 1897.7663 1855.4404 104.2203 -213045.0288 18305.0606 0.0000 0.0000 34438.6807 -155786.6750 298.1383 -190225.3557 -155691.2732 299.6026 -85.9897 -55.6283 561599.0951 -2.0170 -2.0498 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8195000 WRITING COORDINATES TO RESTART FILE AT STEP 8195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8195000 84.7899 202.068 -5.02733 202.068 -160.422 2.59869 -5.02778 2.59903 60.4136 GPRESSURE: 8195000 150.133 143.011 -65.4538 213.692 -129.819 -22.431 28.9988 -63.9761 67.3933 PRESSAVG: 8195000 5.92664 -17.7617 7.66028 -17.7617 7.98945 20.1632 7.66032 20.1631 13.9353 GPRESSAVG: 8195000 5.96496 -17.2859 7.63941 -17.7141 8.00307 20.5385 7.97014 19.802 13.9277 TIMING: 8195000 CPU: 21555.6, 0.002642/step Wall: 21555.6, 0.002642/step, 1.32467 hours remaining, 209.843750 MB of memory in use. ENERGY: 8195000 654.6325 1890.4828 1872.6148 112.4034 -213238.9605 18221.3468 0.0000 0.0000 34494.6371 -155992.8432 298.6227 -190487.4803 -155894.2307 298.5597 -5.0729 29.2355 561985.0082 9.2838 9.2986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8195000 PRESSURE: 8196000 -68.4727 160.847 -10.0948 160.846 77.9066 -61.4371 -10.0945 -61.4357 -206.511 GPRESSURE: 8196000 -24.0543 84.3498 -45.42 166.161 127.006 -97.7638 57.0532 -54.2338 -203.687 PRESSAVG: 8196000 -8.57287 27.8783 -16.7417 27.8783 -3.4796 -1.49629 -16.7417 -1.49625 34.1402 GPRESSAVG: 8196000 -8.73114 27.5962 -16.0034 27.8867 -3.2706 -1.91663 -16.9448 -1.4875 34.0992 TIMING: 8196000 CPU: 21558.2, 0.00258917/step Wall: 21558.2, 0.00258917/step, 1.29746 hours remaining, 209.843750 MB of memory in use. ENERGY: 8196000 624.5399 1872.5994 1867.9162 105.1791 -212451.2259 17907.9803 0.0000 0.0000 34400.0342 -155672.9767 297.8037 -190073.0110 -155572.2852 298.4701 -65.6924 -33.5785 562798.6109 7.3626 7.3658 LDB: ============= START OF LOAD BALANCING ============== 21562.3 LDB: ============== END OF LOAD BALANCING =============== 21562.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21562.3 LDB: ============= START OF LOAD BALANCING ============== 21562.6 LDB: Largest compute 5797 load 0.024027 is 20.0% of average load 0.120420 LDB: Average compute 0.001343 is 1.1% of average load 0.120420 LDB: TIME 21562.6 LOAD: AVG 0.12042 MAX 0.169255 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 21562.6 LOAD: AVG 0.12042 MAX 0.169255 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 21562.6 LOAD: AVG 0.12042 MAX 0.169255 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21562.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21562.6 PRESSURE: 8197000 84.6881 8.07858 -134.465 8.08009 54.2335 14.879 -134.466 14.8795 45.5555 GPRESSURE: 8197000 133.586 -45.6033 -193.282 -21.2926 72.2913 19.1199 5.10385 70.9495 86.3122 PRESSAVG: 8197000 24.9283 -29.9403 -5.10434 -29.9403 -6.88678 5.43694 -5.1043 5.43697 -32.8303 GPRESSAVG: 8197000 24.898 -30.0253 -5.25547 -29.9804 -6.76292 5.45946 -4.99562 5.66382 -32.8883 TIMING: 8197000 CPU: 21560.8, 0.00260211/step Wall: 21560.8, 0.00260211/step, 1.30322 hours remaining, 211.843750 MB of memory in use. ENERGY: 8197000 627.8894 1856.6988 1840.6185 109.8093 -212573.5037 18144.5103 0.0000 0.0000 34747.4970 -155246.4805 300.8118 -189993.9775 -155155.4057 300.1881 61.4924 97.3966 562588.6493 -4.9296 -4.9178 PRESSURE: 8198000 55.901 -20.6111 -18.5727 -20.6117 -159.517 -247.23 -18.5719 -247.229 -76.034 GPRESSURE: 8198000 60.2588 8.90755 -53.8554 51.7922 -135.003 -228.971 23.0872 -160.595 -3.06324 PRESSAVG: 8198000 -12.17 -14.6041 13.2052 -14.6041 -4.55795 -13.6928 13.2052 -13.6928 6.48034 GPRESSAVG: 8198000 -11.995 -14.7973 13.1466 -14.6392 -4.64422 -13.2652 12.9122 -13.4214 6.35248 TIMING: 8198000 CPU: 21563.4, 0.00258561/step Wall: 21563.4, 0.00258561/step, 1.29424 hours remaining, 211.910156 MB of memory in use. ENERGY: 8198000 658.5988 1917.0719 1836.5863 106.2183 -212357.6654 17913.4728 0.0000 0.0000 34701.2234 -155224.4939 300.4112 -189925.7173 -155131.1737 300.2856 -59.8835 -25.9358 563608.0360 -3.4159 -3.4289 PRESSURE: 8199000 162.816 34.6876 -70.3513 34.6888 44.2774 -20.49 -70.3517 -20.4884 56.8295 GPRESSURE: 8199000 179.715 -5.15099 -78.4037 96.1616 119.447 -28.9856 -122.958 40.233 66.3042 PRESSAVG: 8199000 32.2745 -30.9453 -21.614 -30.9454 -0.414457 23.3511 -21.614 23.351 -37.827 GPRESSAVG: 8199000 32.603 -30.2997 -21.6879 -31.2572 -0.646759 23.2593 -21.4309 23.3584 -37.8576 TIMING: 8199000 CPU: 21566, 0.00259211/step Wall: 21566, 0.00259211/step, 1.29677 hours remaining, 211.910156 MB of memory in use. ENERGY: 8199000 645.8796 1857.4473 1874.1951 101.0619 -212634.0142 18177.4643 0.0000 0.0000 34477.7584 -155500.2075 298.4766 -189977.9659 -155419.4313 300.0248 87.9743 121.8220 561565.9435 -1.9890 -1.9671 PRESSURE: 8200000 33.0731 -150.02 245.893 -150.021 111.217 3.95164 245.893 3.95104 -8.96624 GPRESSURE: 8200000 63.4629 -82.5001 295.158 -166.296 167.545 -38.3964 119.806 2.04191 6.44148 PRESSAVG: 8200000 -16.19 0.0786462 -18.591 0.0786462 3.11558 12.2119 -18.5911 12.2119 17.4377 GPRESSAVG: 8200000 -16.2276 -0.406211 -18.5927 0.519994 3.24587 12.1763 -18.7475 11.8931 17.1742 TIMING: 8200000 CPU: 21568.6, 0.00259648/step Wall: 21568.6, 0.00259648/step, 1.29824 hours remaining, 211.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8200000 653.1444 1838.9996 1828.4437 117.5233 -213026.8928 18384.6786 0.0000 0.0000 34428.8396 -155775.2637 298.0531 -190204.1032 -155681.5881 299.5606 45.1081 79.1499 562035.9370 1.4544 1.3975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8200000 WRITING COORDINATES TO RESTART FILE AT STEP 8200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21572.8 LDB: ============== END OF LOAD BALANCING =============== 21572.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21572.8 LDB: ============= START OF LOAD BALANCING ============== 21573 LDB: Largest compute 5797 load 0.024980 is 20.8% of average load 0.120380 LDB: Average compute 0.001347 is 1.1% of average load 0.120380 LDB: TIME 21573 LOAD: AVG 0.12038 MAX 0.165672 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.648 MB LDB: TIME 21573 LOAD: AVG 0.12038 MAX 0.165672 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.852 MB LDB: TIME 21573 LOAD: AVG 0.12038 MAX 0.165672 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21573 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21573 PRESSURE: 8201000 -247.039 -51.8296 -147.202 -51.8284 129.791 39.9223 -147.201 39.9224 157.669 GPRESSURE: 8201000 -158.835 -34.786 -76.2305 -47.8346 148.634 36.5911 -208.441 62.2 166.808 PRESSAVG: 8201000 -17.4722 -14.6902 -6.09853 -14.6903 36.9393 -2.32015 -6.09851 -2.32014 -13.8335 GPRESSAVG: 8201000 -17.6232 -14.8366 -5.99602 -14.6376 37.0736 -2.22568 -6.40001 -1.94817 -13.7593 TIMING: 8201000 CPU: 21571.2, 0.00266145/step Wall: 21571.2, 0.00266145/step, 1.32999 hours remaining, 210.101562 MB of memory in use. ENERGY: 8201000 609.4210 1841.7782 1843.3731 99.0213 -212741.7804 18120.8682 0.0000 0.0000 34403.8270 -155823.4917 297.8366 -190227.3187 -155732.9618 298.8190 13.4736 52.2023 563456.2647 1.8779 1.8970 PRESSURE: 8202000 -144.857 45.4591 -97.7532 45.4595 18.9389 106.917 -97.7525 106.916 -91.002 GPRESSURE: 8202000 -87.3577 -45.6761 -160.239 104.346 61.221 131.94 -57.3504 146.902 -89.5448 PRESSAVG: 8202000 -18.8595 34.7276 -8.27693 34.7275 28.5282 -11.7124 -8.27696 -11.7124 -21.0102 GPRESSAVG: 8202000 -18.7483 35.0859 -8.5781 34.281 28.3478 -11.5166 -7.89299 -11.804 -20.9559 TIMING: 8202000 CPU: 21573.8, 0.00258676/step Wall: 21573.8, 0.00258676/step, 1.29194 hours remaining, 210.300781 MB of memory in use. ENERGY: 8202000 590.1502 1924.7662 1835.7661 111.8762 -212741.7004 18012.4326 0.0000 0.0000 34645.9237 -155620.7853 299.9324 -190266.7091 -155524.7901 298.9219 -72.3068 -38.5605 562773.6706 -3.7805 -3.7855 PRESSURE: 8203000 35.2752 2.7166 -147.604 2.71593 137.875 -1.06045 -147.604 -1.06077 75.4622 GPRESSURE: 8203000 76.2627 -5.05542 -200.706 35.728 208.597 -65.1721 -99.7691 -15.8684 77.8531 PRESSAVG: 8203000 -6.90469 -2.41296 6.15458 -2.41297 -12.5599 -1.74842 6.15462 -1.74848 21.6656 GPRESSAVG: 8203000 -6.80893 -1.96231 6.03738 -1.94415 -12.5907 -1.84589 6.35428 -1.90312 21.6941 TIMING: 8203000 CPU: 21576.4, 0.00258723/step Wall: 21576.4, 0.00258723/step, 1.29146 hours remaining, 210.300781 MB of memory in use. ENERGY: 8203000 591.9883 1850.8141 1860.4515 113.8744 -213253.7781 18322.8407 0.0000 0.0000 34543.8854 -155969.9237 299.0491 -190513.8091 -155873.8970 298.8910 82.8708 120.9043 561489.1568 0.7337 0.7648 PRESSURE: 8204000 56.7032 -24.6053 38.3954 -24.605 -33.536 94.1183 38.3947 94.119 16.7496 GPRESSURE: 8204000 27.8147 -50.0064 109.96 68.2526 30.8213 71.3371 -30.3499 104.34 73.9609 PRESSAVG: 8204000 17.556 18.985 -3.34193 18.985 -35.2665 11.2952 -3.34199 11.2952 41.1444 GPRESSAVG: 8204000 17.6562 18.8525 -3.17642 18.9163 -35.3259 11.1822 -3.64802 11.2512 41.2592 TIMING: 8204000 CPU: 21579, 0.00259126/step Wall: 21579, 0.00259126/step, 1.29275 hours remaining, 210.300781 MB of memory in use. ENERGY: 8204000 622.3661 1847.0649 1855.7674 118.1211 -213302.5202 18277.4983 0.0000 0.0000 34522.0711 -156059.6313 298.8602 -190581.7024 -155964.1023 298.9995 13.3056 44.1990 560636.6774 7.8113 7.8631 LDB: ============= START OF LOAD BALANCING ============== 21583.1 LDB: ============== END OF LOAD BALANCING =============== 21583.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21583.1 LDB: ============= START OF LOAD BALANCING ============== 21583.4 LDB: Largest compute 5797 load 0.023988 is 19.9% of average load 0.120364 LDB: Average compute 0.001348 is 1.1% of average load 0.120364 LDB: TIME 21583.4 LOAD: AVG 0.120364 MAX 0.167107 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.125 MB LDB: TIME 21583.4 LOAD: AVG 0.120364 MAX 0.167107 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 21583.4 LOAD: AVG 0.120364 MAX 0.167107 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: ============== END OF LOAD BALANCING =============== 21583.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21583.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8205000 WRITING COORDINATES TO RESTART FILE AT STEP 8205000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8205000 26.0677 -96.1078 200.645 -96.1077 -151.607 -25.4783 200.646 -25.4786 -227.702 GPRESSURE: 8205000 41.6314 -157.693 167.347 -78.3768 -58.5036 2.36966 195.206 45.0637 -224.709 PRESSAVG: 8205000 0.030454 19.3605 19.6254 19.3605 8.45595 -3.84266 19.6255 -3.84263 -5.80336 GPRESSAVG: 8205000 0.170396 19.2077 19.8882 19.2155 8.58822 -3.38157 19.4292 -3.83473 -5.97477 TIMING: 8205000 CPU: 21581.9, 0.0028952/step Wall: 21581.9, 0.0028952/step, 1.44358 hours remaining, 211.386719 MB of memory in use. ENERGY: 8205000 626.2223 1863.0011 1854.6989 100.6288 -213154.5172 17891.7818 0.0000 0.0000 34602.8673 -156215.3168 299.5597 -190818.1842 -156112.8568 297.8207 -117.7472 -80.5270 561405.2074 0.8943 0.9279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8205000 WRITING VELOCITIES TO RESTART FILE AT STEP 8205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8206000 -121.408 -84.5019 83.9321 -84.504 -72.8713 -64.9854 83.9315 -64.9842 -127.493 GPRESSURE: 8206000 -68.8774 15.9916 108.367 -8.24141 -48.7763 -48.0236 -4.1636 -104.863 -101.171 PRESSAVG: 8206000 -14.7534 17.3658 12.5858 17.3657 30.333 -31.4344 12.5858 -31.4343 -1.62458 GPRESSAVG: 8206000 -14.7358 17.6778 12.3973 17.2209 30.2888 -31.6559 12.502 -31.6643 -1.58106 TIMING: 8206000 CPU: 21584.5, 0.00259887/step Wall: 21584.5, 0.00259887/step, 1.2951 hours remaining, 211.589844 MB of memory in use. ENERGY: 8206000 629.3863 1916.7317 1838.8496 102.5504 -213192.1760 18080.2118 0.0000 0.0000 34442.3382 -156182.1080 298.1700 -190624.4462 -156081.2845 298.3803 -107.2572 -72.9415 562642.4511 4.6517 4.6573 PRESSURE: 8207000 -176.363 -154.161 -81.7861 -154.16 -58.3629 -140.504 -81.7869 -140.505 -14.5007 GPRESSURE: 8207000 -170.585 -188.213 -2.86036 -129.927 -7.01062 -84.588 -132.234 -210.019 30.5042 PRESSAVG: 8207000 -6.56261 -31.3557 -0.0890668 -31.3557 36.1043 -16.849 -0.0890571 -16.849 -1.85464 GPRESSAVG: 8207000 -6.51648 -31.7236 0.330763 -31.268 36.0104 -17.0193 -0.0928576 -16.7518 -1.96286 TIMING: 8207000 CPU: 21587.1, 0.0025861/step Wall: 21587.1, 0.0025861/step, 1.28802 hours remaining, 211.589844 MB of memory in use. ENERGY: 8207000 622.9068 1831.3346 1854.0040 103.7237 -213219.2117 18121.4433 0.0000 0.0000 34517.4991 -156168.3002 298.8206 -190685.7993 -156075.3045 297.9290 -83.0757 -49.0305 560821.3857 9.2290 9.1770 PRESSURE: 8208000 4.23958 20.5024 -35.945 20.5018 -217.503 23.5756 -35.9454 23.5775 -157.238 GPRESSURE: 8208000 75.1596 67.6819 -40.7878 23.1316 -177.613 -56.4971 -4.44386 58.133 -159.743 PRESSAVG: 8208000 0.645728 42.8192 -7.16369 42.8192 -24.5706 -3.64659 -7.16373 -3.64656 32.5842 GPRESSAVG: 8208000 0.727952 42.8653 -7.53643 42.9721 -24.5849 -3.05307 -7.15637 -3.77556 32.311 TIMING: 8208000 CPU: 21589.7, 0.00258598/step Wall: 21589.7, 0.00258598/step, 1.28724 hours remaining, 211.589844 MB of memory in use. ENERGY: 8208000 628.3270 1893.9725 1864.5072 102.6421 -213265.2466 18188.7476 0.0000 0.0000 34648.2547 -155938.7955 299.9526 -190587.0502 -155849.6766 298.5889 -123.5004 -87.3987 561410.0984 2.8864 2.8180 LDB: ============= START OF LOAD BALANCING ============== 21593.8 LDB: ============== END OF LOAD BALANCING =============== 21593.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21593.8 LDB: ============= START OF LOAD BALANCING ============== 21594.1 LDB: Largest compute 5797 load 0.025733 is 21.4% of average load 0.120360 LDB: Average compute 0.001354 is 1.1% of average load 0.120360 LDB: TIME 21594.1 LOAD: AVG 0.12036 MAX 0.164917 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 21594.1 LOAD: AVG 0.12036 MAX 0.164917 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: TIME 21594.1 LOAD: AVG 0.12036 MAX 0.164917 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21594.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21594.1 PRESSURE: 8209000 32.8238 -53.4387 -39.3012 -53.4386 -85.7354 73.0169 -39.301 73.016 -239.164 GPRESSURE: 8209000 38.7006 -81.7593 -89.168 41.2903 -40.5988 116.586 -20.4957 127.167 -202.169 PRESSAVG: 8209000 17.2827 -6.3368 0.308503 -6.33685 4.94905 -14.1248 0.308459 -14.1247 -5.95181 GPRESSAVG: 8209000 17.2955 -6.07937 1.09437 -6.83833 4.83702 -14.3245 -0.164772 -13.5933 -5.94054 TIMING: 8209000 CPU: 21592.3, 0.00259924/step Wall: 21592.3, 0.00259924/step, 1.29312 hours remaining, 211.527344 MB of memory in use. ENERGY: 8209000 673.1508 1847.4258 1852.7501 105.5227 -212940.6615 17995.0826 0.0000 0.0000 34700.6649 -155766.0647 300.4063 -190466.7296 -155671.8140 298.4207 -97.3584 -68.0223 562278.7253 5.4267 5.3973 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8210000 WRITING COORDINATES TO RESTART FILE AT STEP 8210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8210000 207.81 -218.119 61.7898 -218.119 52.8504 135.947 61.7889 135.948 -24.7855 GPRESSURE: 8210000 227.768 -252.701 -48.706 -193.409 90.3373 132.444 173.169 127.133 11.5125 PRESSAVG: 8210000 -35.0538 -29.7419 -7.63156 -29.7419 50.1291 -5.93619 -7.63155 -5.93614 1.60471 GPRESSAVG: 8210000 -35.2127 -30.6088 -8.11288 -29.4246 50.2619 -5.72672 -7.45172 -6.65054 1.51386 TIMING: 8210000 CPU: 21594.9, 0.00260383/step Wall: 21594.9, 0.00260383/step, 1.29468 hours remaining, 211.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8210000 629.9606 1840.6370 1847.3332 111.5480 -213001.9403 18357.2467 0.0000 0.0000 34528.9558 -155686.2589 298.9198 -190215.2147 -155593.6092 299.1925 78.6251 109.8725 563969.4846 5.5600 5.5210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8210000 WRITING VELOCITIES TO RESTART FILE AT STEP 8210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8211000 10.0436 51.1467 21.1779 51.1474 -104.822 -12.0749 21.1775 -12.0759 -159.736 GPRESSURE: 8211000 10.9522 40.932 -46.1761 82.8839 -75.1935 -111.471 -30.0533 122.911 -94.5122 PRESSAVG: 8211000 5.50249 12.3548 15.4424 12.3548 -2.7575 9.02775 15.4424 9.02777 -5.47887 GPRESSAVG: 8211000 5.4786 13.0373 15.2622 11.9447 -2.81154 8.72284 15.7598 9.20123 -5.16898 TIMING: 8211000 CPU: 21597.5, 0.00259328/step Wall: 21597.5, 0.00259328/step, 1.28872 hours remaining, 211.597656 MB of memory in use. ENERGY: 8211000 640.7886 1846.2184 1856.6674 103.9380 -212907.9132 18206.7934 0.0000 0.0000 34413.0310 -155840.4764 297.9163 -190253.5074 -155739.2110 298.6863 -84.8380 -52.9178 562186.2597 -0.9113 -0.8340 PRESSURE: 8212000 115.82 -47.1886 123.864 -47.1881 182.712 124.52 123.863 124.521 -2.70179e-05 GPRESSURE: 8212000 165.263 -95.6734 199.352 34.2042 210.627 62.3614 91.6531 186.49 36.045 PRESSAVG: 8212000 -14.7987 20.858 21.9538 20.858 20.5625 28.4387 21.9538 28.4386 -3.22837 GPRESSAVG: 8212000 -15.0582 20.3461 22.0542 21.123 20.7172 28.5738 22.0245 28.4957 -3.13512 TIMING: 8212000 CPU: 21600.1, 0.00259065/step Wall: 21600.1, 0.00259065/step, 1.28669 hours remaining, 211.597656 MB of memory in use. ENERGY: 8212000 643.9420 1898.8778 1860.9011 111.5791 -212860.2173 18127.5716 0.0000 0.0000 34453.9810 -155763.3647 298.2708 -190217.3457 -155671.1121 299.2865 99.5106 137.3116 561713.8882 0.8451 0.8413 LDB: ============= START OF LOAD BALANCING ============== 21604.2 LDB: ============== END OF LOAD BALANCING =============== 21604.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21604.2 LDB: ============= START OF LOAD BALANCING ============== 21604.5 LDB: Largest compute 5798 load 0.024603 is 20.4% of average load 0.120335 LDB: Average compute 0.001349 is 1.1% of average load 0.120335 LDB: TIME 21604.5 LOAD: AVG 0.120335 MAX 0.165728 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.852 MB LDB: TIME 21604.5 LOAD: AVG 0.120335 MAX 0.165728 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.852 MB LDB: TIME 21604.5 LOAD: AVG 0.120335 MAX 0.165728 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.852 MB LDB: ============== END OF LOAD BALANCING =============== 21604.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21604.5 PRESSURE: 8213000 -257.91 157.794 97.3835 157.794 -98.317 -23.409 97.384 -23.4094 -130.955 GPRESSURE: 8213000 -115.127 116.636 204.871 114.913 -125.565 -15.6643 83.8943 39.6995 -143.671 PRESSAVG: 8213000 30.7248 13.0175 -3.52691 13.0175 8.48569 24.7445 -3.52689 24.7445 -41.6668 GPRESSAVG: 8213000 31.1093 13.2736 -3.38143 13.2595 8.13015 25.0756 -3.96973 24.4077 -41.8251 TIMING: 8213000 CPU: 21602.7, 0.00259978/step Wall: 21602.7, 0.00259978/step, 1.2905 hours remaining, 210.816406 MB of memory in use. ENERGY: 8213000 640.1981 1878.1126 1841.7225 125.3390 -212486.5428 17877.9806 0.0000 0.0000 34487.2919 -155635.8981 298.5591 -190123.1900 -155536.3264 299.4821 -162.3941 -128.1211 563628.1447 -0.8188 -0.8619 PRESSURE: 8214000 -29.185 -167.479 -24.6982 -167.479 72.1723 -64.0502 -24.6973 -64.0501 -54.6876 GPRESSURE: 8214000 -6.59923 -180.054 54.8733 -120.771 77.3032 -25.706 -1.45888 -74.0127 5.17559 PRESSAVG: 8214000 -10.1913 -12.8337 19.999 -12.8337 4.9047 40.3687 19.999 40.3688 24.4497 GPRESSAVG: 8214000 -10.4211 -13.1229 20.0826 -12.6226 5.04668 40.2585 19.9751 40.3697 24.5239 TIMING: 8214000 CPU: 21605.3, 0.00259334/step Wall: 21605.3, 0.00259334/step, 1.28659 hours remaining, 210.816406 MB of memory in use. ENERGY: 8214000 660.7539 1936.4138 1876.4405 100.3183 -212535.3355 18005.4953 0.0000 0.0000 34655.6611 -155300.2526 300.0167 -189955.9137 -155200.1083 299.8997 -3.9001 25.2932 561707.5517 6.3877 6.3832 PRESSURE: 8215000 16.0009 28.2749 -0.334706 28.2749 19.9527 204.627 -0.334932 204.626 8.38344 GPRESSURE: 8215000 41.8077 -46.471 44.0905 25.9521 69.5822 179.54 -72.4251 164.418 22.4722 PRESSAVG: 8215000 29.2551 -1.59391 23.3476 -1.59393 -26.1966 9.53476 23.3476 9.53478 -14.1003 GPRESSAVG: 8215000 29.3659 -1.26697 23.1577 -1.84354 -26.3246 8.94556 23.5943 9.70373 -14.0625 TIMING: 8215000 CPU: 21607.8, 0.00259659/step Wall: 21607.8, 0.00259659/step, 1.28748 hours remaining, 210.816406 MB of memory in use. ENERGY: 8215000 644.3279 1896.4189 1862.5027 103.5328 -212775.5479 18271.1480 0.0000 0.0000 34757.7396 -155239.8781 300.9004 -189997.6176 -155145.0668 300.5584 14.7790 44.6207 563315.9428 -3.6806 -3.6737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8215000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8215000 WRITING COORDINATES TO RESTART FILE AT STEP 8215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8216000 -72.5078 -61.7262 245.127 -61.7273 -4.21453 -28.4433 245.127 -28.4423 -208.419 GPRESSURE: 8216000 8.55843 -11.7015 273.35 -100.457 -5.46336 -111.61 214.488 -58.3213 -188.861 PRESSAVG: 8216000 10.4423 12.7833 -4.79418 12.7833 35.5416 -7.86803 -4.79415 -7.86802 -34.6705 GPRESSAVG: 8216000 10.2452 12.7671 -4.85642 12.6416 35.6019 -7.34828 -4.96896 -7.73349 -34.6345 TIMING: 8216000 CPU: 21610.5, 0.00266621/step Wall: 21610.5, 0.00266621/step, 1.32126 hours remaining, 210.816406 MB of memory in use. ENERGY: 8216000 613.0098 1943.3103 1861.0078 118.2754 -212674.5476 18090.1970 0.0000 0.0000 34596.9755 -155451.7719 299.5087 -190048.7474 -155360.8729 300.5016 -95.0469 -61.9220 563426.8102 3.7711 3.7375 LDB: ============= START OF LOAD BALANCING ============== 21614.7 LDB: ============== END OF LOAD BALANCING =============== 21614.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21614.7 LDB: ============= START OF LOAD BALANCING ============== 21614.9 LDB: Largest compute 5798 load 0.023562 is 19.6% of average load 0.120370 LDB: Average compute 0.001347 is 1.1% of average load 0.120370 LDB: TIME 21614.9 LOAD: AVG 0.12037 MAX 0.166846 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.125 MB LDB: TIME 21614.9 LOAD: AVG 0.12037 MAX 0.166846 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.195 MB LDB: TIME 21614.9 LOAD: AVG 0.12037 MAX 0.166846 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21614.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21614.9 PRESSURE: 8217000 85.0406 -114.072 60.9155 -114.074 -66.0915 -14.5845 60.9149 -14.583 -74.2676 GPRESSURE: 8217000 132.083 -94.7293 63.9786 -161.415 -17.5383 31.3552 32.8153 -74.7058 -68.2674 PRESSAVG: 8217000 41.9056 -22.12 13.972 -22.12 -0.290908 -3.65411 13.972 -3.65416 -25.1926 GPRESSAVG: 8217000 41.7407 -22.188 14.3685 -22.1701 0.123129 -3.53072 14.0485 -4.18022 -25.4106 TIMING: 8217000 CPU: 21613.1, 0.00260093/step Wall: 21613.1, 0.00260093/step, 1.28818 hours remaining, 211.386719 MB of memory in use. ENERGY: 8217000 635.8441 1928.8320 1832.3405 107.2156 -212800.3313 18150.4432 0.0000 0.0000 34653.0637 -155492.5921 299.9942 -190145.6558 -155398.5479 299.9132 -18.4395 15.4257 561188.9777 5.4740 5.4844 PRESSURE: 8218000 -121.469 56.984 64.6892 56.9847 170.809 -39.3561 64.6889 -39.3559 227.526 GPRESSURE: 8218000 -56.6436 80.1475 12.65 -52.4949 164.811 -53.1006 59.6789 -25.6733 252.439 PRESSAVG: 8218000 -9.9439 24.5128 25.4041 24.5127 -18.8064 1.40152 25.4041 1.4015 37.2512 GPRESSAVG: 8218000 -9.82385 24.4496 25.0732 24.7669 -18.8049 1.36468 25.6024 1.43805 37.1563 TIMING: 8218000 CPU: 21615.7, 0.00259476/step Wall: 21615.7, 0.00259476/step, 1.28441 hours remaining, 211.386719 MB of memory in use. ENERGY: 8218000 653.6325 1922.0928 1838.8452 112.8206 -212760.7237 18091.8284 0.0000 0.0000 34677.9500 -155463.5542 300.2097 -190141.5042 -155372.1978 300.2301 92.2886 120.2021 562257.4726 2.8336 2.8425 PRESSURE: 8219000 166.751 52.5854 269.761 52.5852 80.76 144.87 269.762 144.871 45.1935 GPRESSURE: 8219000 168.134 53.3997 303.462 -22.5109 155.707 100.063 198.073 150.915 72.9889 PRESSAVG: 8219000 -0.915846 -8.08432 11.0744 -8.08433 14.8715 -19.2456 11.0745 -19.2456 6.96569 GPRESSAVG: 8219000 -0.933813 -8.09717 11.2228 -8.60938 14.8308 -19.1296 11.1327 -18.811 7.06738 TIMING: 8219000 CPU: 21618.3, 0.00259442/step Wall: 21618.3, 0.00259442/step, 1.28352 hours remaining, 211.386719 MB of memory in use. ENERGY: 8219000 640.6511 1908.0830 1826.7803 111.2496 -213020.2227 18312.6756 0.0000 0.0000 34708.2695 -155512.5135 300.4722 -190220.7831 -155425.0171 299.9719 97.5682 132.2764 562091.8526 6.9738 6.9881 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8220000 WRITING COORDINATES TO RESTART FILE AT STEP 8220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8220000 -25.4354 122.138 -55.7355 122.137 173.964 250.1 -55.7358 250.099 -71.1218 GPRESSURE: 8220000 10.42 104.882 -97.531 87.4427 171.266 236.653 -70.2917 193.363 -2.27087 PRESSAVG: 8220000 16.35 19.9079 18.5686 19.9079 9.32883 -8.94298 18.5686 -8.943 -4.83621 GPRESSAVG: 8220000 16.2226 19.3891 18.7257 20.675 9.29785 -9.2032 18.3531 -9.21884 -4.7124 TIMING: 8220000 CPU: 21620.9, 0.00262856/step Wall: 21620.9, 0.00262856/step, 1.29968 hours remaining, 211.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8220000 663.7580 1884.6018 1824.5841 114.3244 -212760.7135 18274.5066 0.0000 0.0000 34276.9833 -155721.9552 296.7385 -189998.9386 -155635.2472 299.4270 25.8022 59.8050 562818.8128 6.9476 6.9360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8220000 LDB: ============= START OF LOAD BALANCING ============== 21625.1 LDB: ============== END OF LOAD BALANCING =============== 21625.1 LDB: =============== DONE WITH MIGRATION ================ 21625.1 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21625.3 LDB: Largest compute 5797 load 0.024758 is 20.6% of average load 0.120457 LDB: Average compute 0.001354 is 1.1% of average load 0.120457 LDB: TIME 21625.3 LOAD: AVG 0.120457 MAX 0.167845 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 21625.3 LOAD: AVG 0.120457 MAX 0.167845 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: TIME 21625.3 LOAD: AVG 0.120457 MAX 0.167845 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: ============== END OF LOAD BALANCING =============== 21625.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21625.3 PRESSURE: 8221000 -348.603 -110.18 -93.7591 -110.181 98.3719 -48.0026 -93.7604 -48.0033 -126.538 GPRESSURE: 8221000 -268.882 -48.46 -80.7989 -215.371 121.723 -35.6848 -134.4 -95.6998 -112.307 PRESSAVG: 8221000 -24.0946 -0.255186 -2.61495 -0.255175 74.2725 38.4403 -2.6149 38.4403 -18.5561 GPRESSAVG: 8221000 -24.0384 0.38695 -2.6417 -0.539307 74.1866 38.4218 -2.3591 38.5844 -18.5751 TIMING: 8221000 CPU: 21623.5, 0.00260464/step Wall: 21623.5, 0.00260464/step, 1.28713 hours remaining, 212.421875 MB of memory in use. ENERGY: 8221000 653.1283 1879.5245 1841.7669 110.1233 -213371.3694 18386.7233 0.0000 0.0000 34611.3503 -155888.7529 299.6331 -190500.1032 -155796.2062 298.9074 -125.5896 -86.4886 563890.3327 10.5406 10.5243 PRESSURE: 8222000 -255.833 -248.292 -15.9738 -248.293 -83.9186 12.751 -15.9729 12.7533 133.677 GPRESSURE: 8222000 -203.228 -262.867 -33.9824 -183.58 -54.0598 1.31595 46.2494 54.5643 155.513 PRESSAVG: 8222000 -22.0466 -6.07001 -13.2585 -6.07001 5.48451 -30.9133 -13.2585 -30.9133 13.2281 GPRESSAVG: 8222000 -22.1289 -6.22015 -13.1021 -5.87762 5.81385 -31.0489 -13.0569 -31.1972 12.6814 TIMING: 8222000 CPU: 21626.1, 0.00258669/step Wall: 21626.1, 0.00258669/step, 1.27754 hours remaining, 212.421875 MB of memory in use. ENERGY: 8222000 643.2581 1898.7715 1862.5412 105.6933 -212899.6308 18262.6657 0.0000 0.0000 34598.9598 -155527.7412 299.5259 -190126.7010 -155429.3279 299.2552 -68.6916 -33.9247 566165.8814 -1.1113 -1.2112 PRESSURE: 8223000 123.844 33.5719 -24.7849 33.5708 -86.3483 -36.3023 -24.7854 -36.3026 -65.647 GPRESSURE: 8223000 113.598 34.4601 -35.4439 -59.4531 6.30979 -33.7701 -59.3581 45.1179 -40.6309 PRESSAVG: 8223000 16.6104 -45.0895 0.960741 -45.0895 -20.7423 -32.5962 0.960732 -32.5962 -8.16643 GPRESSAVG: 8223000 16.6823 -44.8907 0.791571 -45.3424 -21.0121 -32.5078 1.02591 -32.1856 -7.79626 TIMING: 8223000 CPU: 21628.7, 0.00259432/step Wall: 21628.7, 0.00259432/step, 1.28059 hours remaining, 212.421875 MB of memory in use. ENERGY: 8223000 616.8510 1869.1473 1843.1995 107.0506 -213056.2607 18296.0473 0.0000 0.0000 34639.4043 -155684.5607 299.8760 -190323.9650 -155591.1266 298.8255 -9.3839 26.4257 563673.6589 -4.0994 -4.0420 PRESSURE: 8224000 -317.589 114.202 -97.1749 114.202 -184.225 62.4625 -97.1766 62.4623 -26.9158 GPRESSURE: 8224000 -251.112 38.7464 -68.2152 120.237 -136.042 51.065 -125.575 101.391 -42.2331 PRESSAVG: 8224000 21.7481 -13.1008 -11.1601 -13.1008 20.6441 38.9976 -11.1601 38.9976 -37.0113 GPRESSAVG: 8224000 21.6106 -13.4372 -10.8986 -12.7242 20.8185 38.6221 -11.5391 39.5131 -36.9218 TIMING: 8224000 CPU: 21631.3, 0.00259311/step Wall: 21631.3, 0.00259311/step, 1.27927 hours remaining, 212.421875 MB of memory in use. ENERGY: 8224000 635.7573 1820.1990 1836.0637 113.3691 -212812.8561 18009.8032 0.0000 0.0000 34478.9343 -155918.7296 298.4868 -190397.6639 -155815.6668 299.0501 -176.2430 -143.1288 563082.7077 1.7937 1.8358 LDB: ============= START OF LOAD BALANCING ============== 21635.5 LDB: ============== END OF LOAD BALANCING =============== 21635.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21635.5 LDB: ============= START OF LOAD BALANCING ============== 21635.7 LDB: Largest compute 5797 load 0.024426 is 20.3% of average load 0.120332 LDB: Average compute 0.001357 is 1.1% of average load 0.120332 LDB: TIME 21635.7 LOAD: AVG 0.120332 MAX 0.166269 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 21635.7 LOAD: AVG 0.120332 MAX 0.166269 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.727 MB LDB: TIME 21635.7 LOAD: AVG 0.120332 MAX 0.166269 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21635.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21635.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8225000 WRITING COORDINATES TO RESTART FILE AT STEP 8225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8225000 25.6095 -47.8446 34.3386 -47.8443 74.2469 -71.2733 34.3398 -71.2718 -270.244 GPRESSURE: 8225000 99.7963 -48.3509 -40.2709 -117.739 66.1043 -73.1171 -0.122496 -73.3653 -234.911 PRESSAVG: 8225000 -34.6432 -16.946 17.9498 -16.946 32.0482 -7.79011 17.9498 -7.79012 1.56657 GPRESSAVG: 8225000 -34.6821 -16.6216 17.9456 -17.3149 32.1884 -7.30433 17.9954 -8.23047 1.46327 TIMING: 8225000 CPU: 21634.4, 0.00305435/step Wall: 21634.4, 0.00305435/step, 1.50596 hours remaining, 212.351562 MB of memory in use. ENERGY: 8225000 600.6710 1891.1848 1837.0022 103.7131 -212800.0353 18012.1594 0.0000 0.0000 34536.0908 -155819.2142 298.9816 -190355.3049 -155728.4022 298.8436 -56.7959 -23.0035 562754.0960 -0.3428 -0.3435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8225000 PRESSURE: 8226000 -68.4883 -54.6911 -62.8154 -54.689 42.082 -90.3325 -62.815 -90.3323 266.695 GPRESSURE: 8226000 -72.2413 -31.5274 -107.388 -70.6891 123.996 -109.426 -64.0348 -51.7554 276.744 PRESSAVG: 8226000 10.8853 4.04716 -2.75263 4.04715 -11.4563 -35.8942 -2.75263 -35.8942 8.29816 GPRESSAVG: 8226000 11.033 4.13736 -3.14067 3.99857 -11.5457 -36.1608 -2.70837 -35.659 8.01329 TIMING: 8226000 CPU: 21637, 0.00259269/step Wall: 21637, 0.00259269/step, 1.27762 hours remaining, 212.351562 MB of memory in use. ENERGY: 8226000 654.4135 1839.8105 1836.1266 112.8312 -213331.5632 18337.6769 0.0000 0.0000 34636.4770 -155914.2275 299.8506 -190550.7045 -155829.8521 299.2269 80.0961 109.4997 562665.7862 2.5757 2.5002 PRESSURE: 8227000 114.408 115.86 -210.586 115.861 -164.279 -27.1425 -210.586 -27.1437 150.176 GPRESSURE: 8227000 102.43 99.0964 -196.714 72.1229 -94.0033 -19.4081 -184.958 6.17773 199.409 PRESSAVG: 8227000 -31.0471 -5.08088 -15.0523 -5.08091 0.715665 -19.3286 -15.0522 -19.3286 1.95109 GPRESSAVG: 8227000 -30.873 -5.27071 -14.8564 -4.81201 0.8414 -19.5589 -15.0854 -19.1327 1.85977 TIMING: 8227000 CPU: 21639.5, 0.00258502/step Wall: 21639.5, 0.00258502/step, 1.27312 hours remaining, 212.351562 MB of memory in use. ENERGY: 8227000 676.0386 1881.4219 1864.2243 92.6426 -213338.8377 18419.4301 0.0000 0.0000 34686.5745 -155718.5056 300.2843 -190405.0802 -155627.5653 298.5770 33.4352 69.2788 563249.2265 -9.4601 -9.3906 PRESSURE: 8228000 -12.9901 65.2159 -70.7565 65.2167 -94.8876 -33.1101 -70.7561 -33.1106 -184.084 GPRESSURE: 8228000 22.8899 54.7831 -59.4689 69.1856 -58.2481 -35.5799 -71.1339 -101.226 -160.467 PRESSAVG: 8228000 1.2695 0.701526 24.5575 0.701512 7.66916 -6.29503 24.5575 -6.29498 8.52444 GPRESSAVG: 8228000 0.953071 0.728641 24.2534 0.735945 7.67435 -5.96733 24.4287 -6.42493 8.76453 TIMING: 8228000 CPU: 21642.1, 0.00259468/step Wall: 21642.1, 0.00259468/step, 1.27716 hours remaining, 212.367188 MB of memory in use. ENERGY: 8228000 631.4945 1915.6430 1858.2440 114.9990 -212880.6990 17941.9749 0.0000 0.0000 34625.1269 -155793.2168 299.7524 -190418.3437 -155691.4894 299.3283 -97.3205 -65.2750 562213.4874 5.8210 5.7973 LDB: ============= START OF LOAD BALANCING ============== 21646.3 LDB: ============== END OF LOAD BALANCING =============== 21646.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21646.3 LDB: ============= START OF LOAD BALANCING ============== 21646.5 LDB: Largest compute 5797 load 0.024172 is 20.1% of average load 0.120298 LDB: Average compute 0.001350 is 1.1% of average load 0.120298 LDB: TIME 21646.5 LOAD: AVG 0.120298 MAX 0.166996 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 21646.5 LOAD: AVG 0.120298 MAX 0.166996 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: TIME 21646.5 LOAD: AVG 0.120298 MAX 0.166996 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: ============== END OF LOAD BALANCING =============== 21646.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21646.6 PRESSURE: 8229000 136.455 -133.034 -158.324 -133.034 301.18 13.6257 -158.323 13.6265 12.71 GPRESSURE: 8229000 168.662 -147.507 -75.3063 -78.2058 307.649 56.9313 -75.0319 16.7924 74.4158 PRESSAVG: 8229000 -30.0805 21.4187 -28.7578 21.4187 18.2236 -16.5987 -28.7578 -16.5987 13.3341 GPRESSAVG: 8229000 -29.8008 21.8719 -28.6046 21.6333 18.2854 -16.8944 -28.4348 -16.4438 13.2143 TIMING: 8229000 CPU: 21644.7, 0.00260859/step Wall: 21644.7, 0.00260859/step, 1.28328 hours remaining, 212.160156 MB of memory in use. ENERGY: 8229000 670.1852 1868.5941 1866.5296 117.3987 -213361.4167 18512.2007 0.0000 0.0000 34508.5283 -155817.9800 298.7430 -190326.5083 -155723.5450 299.4068 150.1149 183.5757 562663.7848 0.4924 0.5663 PRESSURE: 8230000 -243.624 82.5513 -14.2442 82.5519 -201.546 -18.6502 -14.244 -18.6509 -71.1373 GPRESSURE: 8230000 -162.459 112.427 41.321 67.3208 -193.313 10.8499 27.8 -42.6795 -55.6657 PRESSAVG: 8230000 -43.0665 -7.28765 -1.60104 -7.28768 28.1849 10.6331 -1.6011 10.6331 26.5412 GPRESSAVG: 8230000 -43.0861 -7.89096 -1.77582 -7.28496 28.2388 10.1412 -1.5679 10.8219 26.4319 TIMING: 8230000 CPU: 21647.3, 0.00259379/step Wall: 21647.3, 0.00259379/step, 1.27528 hours remaining, 212.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8230000 644.3525 1888.8869 1840.0078 107.4707 -212528.3198 17957.2157 0.0000 0.0000 34399.2641 -155691.1220 297.7971 -190090.3861 -155598.4297 299.1293 -172.1025 -137.1459 562959.6717 3.8865 3.8615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8230000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8230000 WRITING COORDINATES TO RESTART FILE AT STEP 8230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8231000 25.123 173.7 70.3877 173.7 -21.1205 105.368 70.3866 105.369 187.213 GPRESSURE: 8231000 76.2668 177.882 66.8808 161.353 23.2605 80.4132 99.1648 119.539 192.773 PRESSAVG: 8231000 -38.8173 21.6088 12.8127 21.6089 3.53566 -37.0994 12.8126 -37.0993 31.977 GPRESSAVG: 8231000 -38.908 22.242 13.0464 21.0777 3.39663 -36.8123 12.4662 -37.413 31.9629 TIMING: 8231000 CPU: 21650, 0.00264777/step Wall: 21650, 0.00264777/step, 1.30108 hours remaining, 212.503906 MB of memory in use. ENERGY: 8231000 634.9226 1865.0645 1844.3534 110.0644 -212999.8207 18313.5895 0.0000 0.0000 34755.4471 -155476.3791 300.8806 -190231.8262 -155383.3970 299.2704 63.7385 97.4333 563453.2684 -1.1016 -1.1828 PRESSURE: 8232000 -215.406 -85.49 129.298 -85.49 -114.362 -73.1013 129.297 -73.1018 -160.896 GPRESSURE: 8232000 -228.982 -114.481 112.811 -54.6751 -67.627 -41.7386 84.543 -141.948 -96.9965 PRESSAVG: 8232000 -26.1367 3.5168 16.0271 3.51679 12.3454 -15.1738 16.0271 -15.1738 1.22609 GPRESSAVG: 8232000 -25.9566 3.57948 16.0718 3.11758 12.3151 -14.9663 16.4307 -15.3158 1.23797 TIMING: 8232000 CPU: 21652.6, 0.00259172/step Wall: 21652.6, 0.00259172/step, 1.27282 hours remaining, 212.503906 MB of memory in use. ENERGY: 8232000 668.4436 1878.1236 1817.5249 110.0145 -212639.3296 18070.3314 0.0000 0.0000 34616.6804 -155478.2111 299.6793 -190094.8916 -155378.7198 299.8881 -163.5545 -131.2020 563851.5421 -4.1884 -4.1345 LDB: ============= START OF LOAD BALANCING ============== 21656.7 LDB: ============== END OF LOAD BALANCING =============== 21656.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21656.7 LDB: ============= START OF LOAD BALANCING ============== 21657 LDB: Largest compute 5797 load 0.025468 is 21.2% of average load 0.120376 LDB: Average compute 0.001351 is 1.1% of average load 0.120376 LDB: TIME 21657 LOAD: AVG 0.120376 MAX 0.167407 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 21657 LOAD: AVG 0.120376 MAX 0.167407 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 21657 LOAD: AVG 0.120376 MAX 0.167407 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 21657 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21657 PRESSURE: 8233000 -167.059 -16.0973 116.887 -16.0984 -37.442 -140.124 116.887 -140.123 -109.92 GPRESSURE: 8233000 -124.827 -42.6576 233.183 12.5037 -11.6109 -167.062 90.4868 -108.051 -101.745 PRESSAVG: 8233000 -23.7233 -20.0462 14.5095 -20.0462 10.5984 -8.89741 14.5095 -8.89739 6.54471 GPRESSAVG: 8233000 -24.151 -20.4445 14.6688 -19.7402 10.8215 -8.65132 14.8045 -8.91827 6.61483 TIMING: 8233000 CPU: 21655.2, 0.00260835/step Wall: 21655.2, 0.00260835/step, 1.28027 hours remaining, 209.773438 MB of memory in use. ENERGY: 8233000 642.5465 1945.7503 1857.3514 107.6643 -212571.6352 17778.4871 0.0000 0.0000 34654.8897 -155584.9459 300.0100 -190239.8355 -155490.6521 300.3782 -104.8069 -79.3940 562475.1779 -2.1934 -2.2382 PRESSURE: 8234000 20.8852 -99.1928 58.8063 -99.1919 -113.645 20.5421 58.8058 20.5422 -318.94 GPRESSURE: 8234000 21.5547 -208.581 75.2786 0.189905 -55.0805 -72.747 76.1063 -20.8369 -273.406 PRESSAVG: 8234000 -0.308451 2.77974 -24.6698 2.77975 23.8863 11.927 -24.6697 11.927 -28.8732 GPRESSAVG: 8234000 0.0403394 3.15865 -24.8728 2.82824 23.6191 11.5208 -25.0701 11.6826 -29.0606 TIMING: 8234000 CPU: 21657.8, 0.00259164/step Wall: 21657.8, 0.00259164/step, 1.27134 hours remaining, 209.773438 MB of memory in use. ENERGY: 8234000 638.0284 1926.1492 1837.8158 106.2227 -212929.1481 18023.8184 0.0000 0.0000 34732.0020 -155665.1116 300.6776 -190397.1136 -155571.4659 299.5528 -137.2334 -102.3107 562685.4069 -1.7651 -1.8004 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8235000 WRITING COORDINATES TO RESTART FILE AT STEP 8235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8235000 -299.082 -52.2839 -62.4175 -52.2838 -169.954 39.5841 -62.4164 39.5828 93.1718 GPRESSURE: 8235000 -280.397 -52.6466 -63.5199 -29.6681 -150.863 24.449 -73.8734 -0.25511 156.804 PRESSAVG: 8235000 -37.5111 9.52806 9.63145 9.52806 37.5515 -6.26702 9.63142 -6.26702 11.4382 GPRESSAVG: 8235000 -37.8902 9.28724 9.75181 9.04955 37.5714 -5.96367 9.92819 -6.41276 11.5465 TIMING: 8235000 CPU: 21660.4, 0.00262514/step Wall: 21660.4, 0.00262514/step, 1.28705 hours remaining, 209.843750 MB of memory in use. ENERGY: 8235000 619.2296 1974.7509 1854.4501 106.2628 -212921.5445 17991.9987 0.0000 0.0000 34720.7871 -155654.0655 300.5805 -190374.8526 -155557.4665 299.1907 -125.2883 -91.4852 561637.2094 3.8262 3.7426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8235000 PRESSURE: 8236000 45.5146 26.5671 178.649 26.5677 -53.5942 31.3586 178.648 31.3571 -168.036 GPRESSURE: 8236000 66.1589 62.3396 147.416 108.047 -53.8254 -75.4637 119.507 17.675 -93.3904 PRESSAVG: 8236000 -9.75369 -41.9025 -6.68029 -41.9025 -2.53573 -13.9896 -6.68027 -13.9896 24.1181 GPRESSAVG: 8236000 -9.91801 -41.9095 -6.25395 -41.6741 -2.64041 -14.003 -7.28129 -13.6336 24.2488 TIMING: 8236000 CPU: 21663, 0.00258864/step Wall: 21663, 0.00258864/step, 1.26843 hours remaining, 209.843750 MB of memory in use. ENERGY: 8236000 669.6166 1882.3057 1886.9431 111.0204 -213410.8124 18358.5263 0.0000 0.0000 34558.5378 -155943.8626 299.1759 -190502.4004 -155844.4220 298.9373 -58.7051 -27.0189 563314.0071 3.9429 3.8968 LDB: ============= START OF LOAD BALANCING ============== 21667.1 LDB: ============== END OF LOAD BALANCING =============== 21667.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21667.1 LDB: ============= START OF LOAD BALANCING ============== 21667.4 LDB: Largest compute 5797 load 0.024695 is 20.5% of average load 0.120442 LDB: Average compute 0.001350 is 1.1% of average load 0.120442 LDB: TIME 21667.4 LOAD: AVG 0.120442 MAX 0.167082 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.41 MB LDB: TIME 21667.4 LOAD: AVG 0.120442 MAX 0.167082 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.613 MB LDB: TIME 21667.4 LOAD: AVG 0.120442 MAX 0.167082 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.613 MB LDB: ============== END OF LOAD BALANCING =============== 21667.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21667.4 PRESSURE: 8237000 -98.5713 10.5506 129.311 10.5509 -17.1129 60.4623 129.313 60.4609 -121.195 GPRESSURE: 8237000 -39.8326 -12.8338 108.841 36.4984 -32.3542 13.4665 120.584 94.6672 -60.3127 PRESSAVG: 8237000 15.5781 -3.6404 -7.47981 -3.64043 21.9024 -6.12179 -7.4798 -6.12179 -35.6827 GPRESSAVG: 8237000 15.4078 -4.29212 -7.47261 -3.53635 22.0099 -6.49465 -7.62827 -5.99236 -35.8599 TIMING: 8237000 CPU: 21665.6, 0.00260055/step Wall: 21665.6, 0.00260055/step, 1.27355 hours remaining, 211.707031 MB of memory in use. ENERGY: 8237000 670.9029 1884.7905 1866.0226 112.3255 -212880.3796 18024.6266 0.0000 0.0000 34559.4988 -155762.2127 299.1842 -190321.7115 -155660.5526 299.1817 -78.9596 -44.1665 562786.4996 0.5993 0.5193 PRESSURE: 8238000 -39.4471 -50.6771 112.533 -50.6773 -171.93 -173.216 112.533 -173.217 54.0557 GPRESSURE: 8238000 -37.2511 -53.8865 148.436 -20.25 -117.779 -147.544 146.806 -164.702 98.1933 PRESSAVG: 8238000 -11.4487 -11.8822 14.1858 -11.8822 24.3069 45.6155 14.1858 45.6155 2.71187 GPRESSAVG: 8238000 -11.1872 -11.0961 13.9855 -11.8788 23.9686 46.2158 14.8774 44.9768 2.70763 TIMING: 8238000 CPU: 21668.2, 0.00258022/step Wall: 21668.2, 0.00258022/step, 1.26288 hours remaining, 211.910156 MB of memory in use. ENERGY: 8238000 640.1189 1908.8628 1864.1628 107.5097 -213037.9374 18163.3130 0.0000 0.0000 34546.6152 -155807.3550 299.0727 -190353.9703 -155716.8984 298.9812 -52.4404 -18.9455 562063.8937 5.1900 5.1630 PRESSURE: 8239000 -45.1172 -93.823 9.8727 -93.8215 27.3415 92.5296 9.87338 92.5291 -122.782 GPRESSURE: 8239000 20.8804 -78.9223 -27.6726 -96.2649 39.9878 100.418 25.6353 108.574 -92.6363 PRESSAVG: 8239000 -25.7972 12.5073 -8.2047 12.5073 -0.626585 11.4823 -8.20471 11.4823 25.5019 GPRESSAVG: 8239000 -25.7566 12.3257 -8.10775 12.4532 -0.717173 11.1646 -8.73723 11.5789 25.2599 TIMING: 8239000 CPU: 21670.8, 0.00258758/step Wall: 21670.8, 0.00258758/step, 1.26576 hours remaining, 211.910156 MB of memory in use. ENERGY: 8239000 649.9125 1876.6885 1872.7573 116.5674 -212593.5724 17996.2012 0.0000 0.0000 34588.5770 -155492.8685 299.4360 -190081.4455 -155397.2338 299.2154 -46.8525 -10.5894 560813.1059 -0.3073 -0.4046 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8240000 WRITING COORDINATES TO RESTART FILE AT STEP 8240000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8240000 -165.949 21.1358 43.1712 21.1342 -225.515 -29.7818 43.172 -29.7816 -305.248 GPRESSURE: 8240000 -110.822 97.7785 69.0857 32.8861 -167.709 -61.7499 4.01308 -58.7954 -338.23 PRESSAVG: 8240000 23.9996 -23.5481 19.1345 -23.5481 -17.7487 -6.42964 19.1345 -6.42968 -7.81081 GPRESSAVG: 8240000 23.7685 -23.5824 19.4653 -23.3322 -17.7802 -5.94821 18.9571 -6.66264 -7.54063 TIMING: 8240000 CPU: 21673.4, 0.00260501/step Wall: 21673.4, 0.002605/step, 1.27356 hours remaining, 212.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8240000 655.8935 1916.5160 1820.1038 103.8120 -212699.3516 17942.9235 0.0000 0.0000 34404.2401 -155855.8627 297.8401 -190260.1028 -155759.9856 298.6042 -232.2373 -205.5870 565346.6865 -0.5200 -0.5175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8240000 WRITING VELOCITIES TO RESTART FILE AT STEP 8240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21677.5 LDB: ============== END OF LOAD BALANCING =============== 21677.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21677.5 LDB: ============= START OF LOAD BALANCING ============== 21677.8 LDB: Largest compute 5797 load 0.025342 is 21.0% of average load 0.120412 LDB: Average compute 0.001347 is 1.1% of average load 0.120412 LDB: TIME 21677.8 LOAD: AVG 0.120412 MAX 0.165242 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.949 MB LDB: TIME 21677.8 LOAD: AVG 0.120412 MAX 0.165242 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.953 MB LDB: TIME 21677.8 LOAD: AVG 0.120412 MAX 0.165242 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21677.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21677.8 PRESSURE: 8241000 12.438 -248.768 -25.3967 -248.768 -215.172 39.8773 -25.3965 39.8778 -239.062 GPRESSURE: 8241000 34.2752 -228.714 -144.455 -243.039 -185.349 -14.1644 -25.131 -6.52707 -183.002 PRESSAVG: 8241000 -0.148898 -25.8559 -21.1084 -25.8559 -5.17384 -17.8543 -21.1083 -17.8542 0.0690843 GPRESSAVG: 8241000 -0.135548 -25.8904 -20.902 -26.4641 -5.05941 -18.5596 -21.0624 -17.5408 -0.113596 TIMING: 8241000 CPU: 21676, 0.00260961/step Wall: 21676, 0.00260961/step, 1.27509 hours remaining, 212.242188 MB of memory in use. ENERGY: 8241000 685.9777 1928.4183 1858.4603 112.5231 -212815.9165 17885.0449 0.0000 0.0000 34635.1920 -155710.3002 299.8395 -190345.4922 -155615.0908 298.5745 -147.2652 -111.3585 561754.6739 -1.7512 -1.7695 PRESSURE: 8242000 500.351 95.2176 98.4339 95.2187 -71.7568 -144.678 98.4343 -144.677 25.9624 GPRESSURE: 8242000 477.701 130.073 70.482 67.2817 -24.4434 -212.227 101.593 -81.9643 81.1929 PRESSAVG: 8242000 30.0209 -1.72075 17.6181 -1.72077 1.10511 -0.114491 17.6181 -0.114479 -21.9744 GPRESSAVG: 8242000 30.0275 -1.76973 17.4609 -1.10823 0.964851 0.0473796 17.6512 -0.413546 -22.2203 TIMING: 8242000 CPU: 21678.6, 0.00259095/step Wall: 21678.6, 0.00259095/step, 1.26525 hours remaining, 212.242188 MB of memory in use. ENERGY: 8242000 629.1852 1893.0174 1846.0044 100.4370 -213171.2140 18417.0874 0.0000 0.0000 34644.0294 -155641.4533 299.9160 -190285.4827 -155543.5421 298.8945 151.5190 178.1503 562772.8258 3.0505 2.9240 PRESSURE: 8243000 -253.117 -15.2004 -51.4372 -15.2001 -256.366 191.236 -51.4371 191.234 -257.477 GPRESSURE: 8243000 -216.654 -66.275 -54.2558 -26.1509 -209.354 265.64 -106.451 140.873 -236.044 PRESSAVG: 8243000 10.9357 -17.7863 9.89553 -17.7863 -26.7716 38.4035 9.89551 38.4035 8.56309 GPRESSAVG: 8243000 10.8522 -17.6663 10.2405 -18.0771 -26.7874 38.8878 9.71493 38.3955 8.94903 TIMING: 8243000 CPU: 21681.2, 0.00258608/step Wall: 21681.2, 0.00258608/step, 1.26215 hours remaining, 212.242188 MB of memory in use. ENERGY: 8243000 637.4878 1879.1688 1841.7444 107.7334 -212797.4937 17869.6726 0.0000 0.0000 34542.9025 -155918.7842 299.0406 -190461.6868 -155823.2559 298.8360 -255.6537 -220.6838 565099.2381 -2.4243 -2.3287 PRESSURE: 8244000 79.83 81.402 89.4408 81.4012 -51.4875 -69.016 89.4401 -69.0172 -104.18 GPRESSURE: 8244000 127.36 62.6598 163.795 46.1571 -18.6805 -83.4185 136.331 -1.05715 -87.3891 PRESSAVG: 8244000 -2.50489 -16.7922 20.9294 -16.7922 7.82811 20.8641 20.9294 20.864 -7.7696 GPRESSAVG: 8244000 -2.14421 -16.873 20.6575 -16.804 7.45717 20.3916 21.0554 20.974 -7.88399 TIMING: 8244000 CPU: 21683.7, 0.00258871/step Wall: 21683.7, 0.00258871/step, 1.26271 hours remaining, 212.242188 MB of memory in use. ENERGY: 8244000 621.3204 1903.2709 1835.7168 120.6511 -212909.8569 18023.4471 0.0000 0.0000 34600.1521 -155805.2985 299.5362 -190405.4506 -155708.0540 299.1741 -25.2792 7.0967 561783.6339 -0.8155 -0.8570 LDB: ============= START OF LOAD BALANCING ============== 21687.9 LDB: ============== END OF LOAD BALANCING =============== 21687.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21687.9 LDB: ============= START OF LOAD BALANCING ============== 21688.1 LDB: Largest compute 5797 load 0.024521 is 20.4% of average load 0.120378 LDB: Average compute 0.001347 is 1.1% of average load 0.120378 LDB: TIME 21688.1 LOAD: AVG 0.120378 MAX 0.167997 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 21688.1 LOAD: AVG 0.120378 MAX 0.167997 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 21688.1 LOAD: AVG 0.120378 MAX 0.167997 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 21688.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21688.2 PRESSURE: 8245000 225.349 -50.3365 -35.5121 -50.3363 73.5249 -43.3483 -35.5109 -43.3483 149.839 GPRESSURE: 8245000 315.747 -53.2872 -11.4011 -2.13301 52.3572 -23.2904 30.1508 -87.554 189.569 PRESSAVG: 8245000 15.254 6.11391 5.71339 6.11392 4.12013 -12.756 5.71338 -12.756 -17.642 GPRESSAVG: 8245000 15.0491 6.17592 6.04774 6.26674 4.30831 -12.7811 5.64761 -12.5128 -17.6192 TIMING: 8245000 CPU: 21686.3, 0.00260762/step Wall: 21686.3, 0.00260762/step, 1.27122 hours remaining, 212.484375 MB of memory in use. ENERGY: 8245000 629.9132 1948.3552 1826.1637 117.7426 -213128.3093 18431.7112 0.0000 0.0000 34479.4613 -155694.9621 298.4913 -190174.4234 -155600.8308 299.5311 149.5711 185.8912 561578.1875 0.5774 0.5794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8245000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8245000 WRITING COORDINATES TO RESTART FILE AT STEP 8245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8246000 -56.513 72.5982 -120.878 72.5975 -29.5572 18.0257 -120.878 18.0244 -102.507 GPRESSURE: 8246000 -27.7018 45.4479 -87.0482 115.256 -13.5482 23.0032 -140.44 -54.8569 -36.7371 PRESSAVG: 8246000 -0.478776 -2.45936 -15.4632 -2.45936 -18.3774 -20.0426 -15.4632 -20.0425 38.9681 GPRESSAVG: 8246000 -0.483597 -2.25539 -15.5144 -2.54849 -18.3919 -20.1024 -15.5991 -20.0234 39.0633 TIMING: 8246000 CPU: 21689, 0.00266962/step Wall: 21689, 0.00266962/step, 1.3007 hours remaining, 212.554688 MB of memory in use. ENERGY: 8246000 647.9502 1941.5943 1832.0382 94.2364 -212627.2638 18013.0147 0.0000 0.0000 34691.5340 -155406.8958 300.3273 -190098.4298 -155302.4641 299.4928 -62.8591 -25.9957 563257.5681 6.7040 6.7293 PRESSURE: 8247000 57.2324 -113.077 88.2252 -113.077 -23.4666 -159.275 88.2246 -159.277 -136.855 GPRESSURE: 8247000 127.069 -103.876 73.5327 -64.8353 -24.5683 -169.837 134.524 -181.149 -99.0523 PRESSAVG: 8247000 -18.9492 8.26852 -30.8963 8.2685 0.865982 2.87579 -30.8963 2.87579 22.705 GPRESSAVG: 8247000 -18.7434 7.81959 -31.3731 8.45748 0.884634 2.05781 -31.0366 2.805 22.6528 TIMING: 8247000 CPU: 21691.6, 0.00259495/step Wall: 21691.6, 0.00259495/step, 1.2636 hours remaining, 212.566406 MB of memory in use. ENERGY: 8247000 620.6550 1889.7370 1836.7776 102.8154 -212575.7147 17943.2445 0.0000 0.0000 34472.2590 -155710.2262 298.4290 -190182.4852 -155610.3315 299.7126 -34.3630 1.1495 563124.1851 1.5406 1.5980 PRESSURE: 8248000 -55.5209 -89.7337 -57.7866 -89.7337 -148.049 70.1952 -57.7868 70.1949 -424.234 GPRESSURE: 8248000 -35.248 -55.4246 -42.2177 -124.962 -98.0503 42.9489 -115.65 85.6991 -387.071 PRESSAVG: 8248000 18.8715 21.0488 11.7258 21.0488 27.2082 -20.826 11.7259 -20.8259 -38.5711 GPRESSAVG: 8248000 18.5318 21.0224 12.0588 20.6383 27.2893 -20.7609 11.6745 -20.7006 -38.3506 TIMING: 8248000 CPU: 21694.2, 0.00259117/step Wall: 21694.2, 0.00259117/step, 1.26103 hours remaining, 212.566406 MB of memory in use. ENERGY: 8248000 646.6945 1881.3894 1832.3006 110.3234 -213047.2979 17926.5111 0.0000 0.0000 34749.1834 -155900.8956 300.8264 -190650.0790 -155801.2516 298.9326 -209.2679 -173.4563 562197.3339 2.5029 2.4902 LDB: ============= START OF LOAD BALANCING ============== 21698.3 LDB: ============== END OF LOAD BALANCING =============== 21698.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21698.3 LDB: ============= START OF LOAD BALANCING ============== 21698.6 LDB: Largest compute 5798 load 0.024689 is 20.5% of average load 0.120299 LDB: Average compute 0.001354 is 1.1% of average load 0.120299 LDB: TIME 21698.6 LOAD: AVG 0.120299 MAX 0.16691 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.363 MB LDB: TIME 21698.6 LOAD: AVG 0.120299 MAX 0.16691 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.363 MB LDB: TIME 21698.6 LOAD: AVG 0.120299 MAX 0.16691 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.363 MB LDB: ============== END OF LOAD BALANCING =============== 21698.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21698.6 PRESSURE: 8249000 155.679 82.9486 13.5292 82.949 58.645 50.0904 13.53 50.0908 14.3749 GPRESSURE: 8249000 210.174 117.671 65.0175 82.3207 61.5441 99.9186 -20.7466 69.9302 65.2316 PRESSAVG: 8249000 10.2923 3.9856 21.8495 3.98562 15.2186 6.69251 21.8495 6.69249 -12.3615 GPRESSAVG: 8249000 10.4455 4.02346 21.624 4.09241 15.1537 6.67553 22.5101 6.7219 -12.3632 TIMING: 8249000 CPU: 21696.8, 0.002611/step Wall: 21696.8, 0.002611/step, 1.26996 hours remaining, 211.527344 MB of memory in use. ENERGY: 8249000 630.5337 1876.4128 1848.3339 107.9393 -213403.3067 18391.4084 0.0000 0.0000 34544.8778 -156003.8009 299.0577 -190548.6787 -155911.5605 298.5387 76.2328 112.3166 561608.6943 4.3831 4.4120 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8250000 WRITING COORDINATES TO RESTART FILE AT STEP 8250000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8250000 -245.834 39.2572 3.11998 39.2569 54.442 -10.6039 3.11927 -10.6042 -39.0664 GPRESSURE: 8250000 -138.531 29.4744 -28.0735 31.6528 75.116 -30.809 -23.9074 -55.0845 -74.7867 PRESSAVG: 8250000 4.75358 31.6735 -28.1187 31.6735 -1.73675 -14.9676 -28.1187 -14.9676 4.74439 GPRESSAVG: 8250000 4.79321 31.901 -28.0128 31.515 -1.80371 -14.9161 -28.2342 -14.6402 4.76587 TIMING: 8250000 CPU: 21699.4, 0.002612/step Wall: 21699.4, 0.002612/step, 1.26972 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8250000 664.3034 1831.8927 1844.3230 119.2247 -212894.1016 18171.7597 0.0000 0.0000 34398.8326 -155863.7656 297.7933 -190262.5982 -155772.8137 298.6217 -76.8195 -46.0674 561434.9615 2.5871 2.5851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8250000 WRITING VELOCITIES TO RESTART FILE AT STEP 8250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8251000 154.559 -34.2576 79.5687 -34.2588 128.416 -77.6107 79.5685 -77.6102 83.5169 GPRESSURE: 8251000 206.053 -30.2793 79.8004 -62.8997 157.106 -33.8755 111.646 -82.7614 99.4791 PRESSAVG: 8251000 -8.37245 6.21808 -2.75608 6.21807 8.14233 2.47516 -2.7561 2.47513 3.23749 GPRESSAVG: 8251000 -8.51704 6.2643 -3.07393 6.53399 8.01745 2.54727 -2.37587 1.92573 3.35326 TIMING: 8251000 CPU: 21702, 0.00258948/step Wall: 21702, 0.00258948/step, 1.25806 hours remaining, 211.527344 MB of memory in use. ENERGY: 8251000 633.7120 1869.6941 1830.2706 102.6600 -213276.2923 18410.1951 0.0000 0.0000 34611.4998 -155818.2606 299.6344 -190429.7604 -155719.9370 298.4057 122.1640 154.2129 561152.7370 1.0025 0.9512 PRESSURE: 8252000 369.022 9.46313 100.292 9.463 73.8358 -45.9846 100.292 -45.9836 74.1273 GPRESSURE: 8252000 370.444 -45.076 148.367 82.9632 138.21 39.1277 45.8009 -71.963 104.579 PRESSAVG: 8252000 1.45004 -43.3625 6.71706 -43.3625 -6.46947 -0.683893 6.7171 -0.683942 3.10017 GPRESSAVG: 8252000 1.59819 -43.5338 6.6356 -43.4798 -6.19258 -0.639713 6.71966 -0.56734 2.69853 TIMING: 8252000 CPU: 21704.6, 0.0025917/step Wall: 21704.6, 0.0025917/step, 1.25841 hours remaining, 211.527344 MB of memory in use. ENERGY: 8252000 580.0803 1814.7276 1875.0243 99.1188 -212924.6870 18277.7799 0.0000 0.0000 34672.2987 -155605.6573 300.1608 -190277.9560 -155506.2928 298.9337 172.3283 204.4112 562412.0584 -0.6398 -0.6320 LDB: ============= START OF LOAD BALANCING ============== 21708.8 LDB: ============== END OF LOAD BALANCING =============== 21708.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21708.8 LDB: ============= START OF LOAD BALANCING ============== 21709 LDB: Largest compute 5797 load 0.023516 is 19.5% of average load 0.120343 LDB: Average compute 0.001354 is 1.1% of average load 0.120343 LDB: TIME 21709 LOAD: AVG 0.120343 MAX 0.165547 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.297 MB LDB: TIME 21709 LOAD: AVG 0.120343 MAX 0.165547 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.34 MB LDB: TIME 21709 LOAD: AVG 0.120343 MAX 0.165547 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.34 MB LDB: ============== END OF LOAD BALANCING =============== 21709 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21709 PRESSURE: 8253000 75.2102 -34.3214 -4.56549 -34.3206 72.3945 52.5806 -4.56519 52.5789 41.7047 GPRESSURE: 8253000 117.863 65.6668 46.4417 -85.0513 64.9759 60.9613 100.43 23.8692 97.3769 PRESSAVG: 8253000 -15.3942 21.9194 10.7695 21.9194 24.1089 13.4642 10.7695 13.4642 10.8437 GPRESSAVG: 8253000 -15.3196 21.5458 10.8569 22.0647 23.6955 13.6239 10.1672 13.7235 11.004 TIMING: 8253000 CPU: 21707.2, 0.0026104/step Wall: 21707.2, 0.0026104/step, 1.26677 hours remaining, 213.500000 MB of memory in use. ENERGY: 8253000 652.1405 1856.2754 1800.7009 94.9373 -212841.6777 18270.0967 0.0000 0.0000 34585.5811 -155581.9457 299.4100 -190167.5269 -155484.3135 299.8486 63.1032 93.4054 562246.3169 6.5195 6.4600 PRESSURE: 8254000 -0.452593 -64.1491 -122.749 -64.1492 -275.639 29.4867 -122.749 29.4866 -149.774 GPRESSURE: 8254000 34.8936 27.0664 -82.0099 -96.6028 -279.357 35.8687 -62.4823 22.8899 -72.9825 PRESSAVG: 8254000 -7.51018 3.59694 -29.6406 3.59697 6.89691 11.1148 -29.6406 11.1148 12.9275 GPRESSAVG: 8254000 -7.91172 3.93642 -29.5626 3.9895 7.0669 11.2466 -29.5065 10.5579 13.0161 TIMING: 8254000 CPU: 21709.8, 0.00259047/step Wall: 21709.8, 0.00259047/step, 1.25638 hours remaining, 213.699219 MB of memory in use. ENERGY: 8254000 663.7207 1866.1429 1854.0810 111.9999 -212957.9679 18028.0231 0.0000 0.0000 34607.4270 -155826.5732 299.5992 -190434.0003 -155735.6269 299.6292 -141.9550 -105.8153 563868.0437 4.1048 4.0571 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8255000 WRITING COORDINATES TO RESTART FILE AT STEP 8255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8255000 103.287 184.533 -145.461 184.533 110.249 -141.782 -145.462 -141.782 9.87416 GPRESSURE: 8255000 124.613 196.95 -233.877 175.317 118.213 -198.093 -106.808 -139.94 73.0064 PRESSAVG: 8255000 -32.0446 5.24381 -10.5896 5.24382 44.222 31.6384 -10.5896 31.6384 -28.313 GPRESSAVG: 8255000 -32.0055 5.4419 -10.8072 4.79071 44.173 31.3703 -10.6408 31.7503 -28.1099 TIMING: 8255000 CPU: 21712.4, 0.00259675/step Wall: 21712.4, 0.00259675/step, 1.2587 hours remaining, 213.699219 MB of memory in use. ENERGY: 8255000 643.4199 1923.4049 1843.0323 111.8232 -213107.4730 18337.7764 0.0000 0.0000 34517.9602 -155730.0562 298.8246 -190248.0163 -155638.0241 298.6046 74.4700 105.2773 563399.3640 -5.3785 -5.3142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8255000 WRITING VELOCITIES TO RESTART FILE AT STEP 8255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8256000 -289.78 -51.426 -1.09092 -51.4267 -199.81 -18.4265 -1.08975 -18.4263 -233.388 GPRESSURE: 8256000 -281.4 41.2079 26.3514 -129.8 -148.231 23.5775 -16.5394 -16.1732 -186.814 PRESSAVG: 8256000 -8.88163 -4.50254 0.0172856 -4.5025 23.0048 -28.1487 0.0172564 -28.1487 12.1541 GPRESSAVG: 8256000 -8.63119 -4.43481 -0.301743 -4.28895 23.1861 -28.6993 0.626819 -27.9385 12.0217 TIMING: 8256000 CPU: 21715.1, 0.00265909/step Wall: 21715.1, 0.00265909/step, 1.28818 hours remaining, 213.714844 MB of memory in use. ENERGY: 8256000 660.1288 1905.9109 1876.3075 105.0669 -212764.9280 18017.5528 0.0000 0.0000 34430.0909 -155769.8700 298.0639 -190199.9610 -155672.6087 298.9052 -240.9928 -205.4815 563229.8532 8.7591 8.8589 LDB: ============= START OF LOAD BALANCING ============== 21719.2 LDB: ============== END OF LOAD BALANCING =============== 21719.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21719.2 LDB: ============= START OF LOAD BALANCING ============== 21719.5 LDB: Largest compute 5798 load 0.025265 is 21.0% of average load 0.120374 LDB: Average compute 0.001356 is 1.1% of average load 0.120374 LDB: TIME 21719.5 LOAD: AVG 0.120374 MAX 0.167471 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 21719.5 LOAD: AVG 0.120374 MAX 0.167471 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 21719.5 LOAD: AVG 0.120374 MAX 0.167471 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: ============== END OF LOAD BALANCING =============== 21719.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21719.5 PRESSURE: 8257000 -35.5022 -108.536 175.267 -108.536 242.068 98.8754 175.267 98.8743 -146.522 GPRESSURE: 8257000 -5.58173 -107.511 109.581 -95.0613 258.626 98.4786 220.704 141.459 -94.7868 PRESSAVG: 8257000 -16.5102 36.4208 24.6538 36.4208 18.0126 9.98136 24.6538 9.98135 9.16785 GPRESSAVG: 8257000 -16.7924 36.6334 24.2945 36.6312 18.5282 10.0222 24.4868 9.84638 9.01026 TIMING: 8257000 CPU: 21717.7, 0.00260826/step Wall: 21717.7, 0.00260826/step, 1.26283 hours remaining, 211.191406 MB of memory in use. ENERGY: 8257000 649.9898 1877.3535 1858.3286 111.7630 -213120.3999 18362.1265 0.0000 0.0000 34698.6511 -155562.1874 300.3889 -190260.8385 -155476.5969 299.4828 20.0146 52.7523 563024.4136 3.5568 3.5820 PRESSURE: 8258000 -8.20736 -210.922 -4.55893 -210.922 40.7761 -7.28137 -4.56018 -7.28132 -135.788 GPRESSURE: 8258000 -41.3837 -157.584 -60.7777 -264.55 50.195 -75.4693 16.2066 23.4049 -18.6486 PRESSAVG: 8258000 -2.60673 -3.34752 -5.00502 -3.34754 44.5499 -16.3732 -5.00499 -16.3733 -41.9362 GPRESSAVG: 8258000 -2.3115 -3.47622 -4.63941 -3.80698 44.3015 -16.4227 -4.85228 -16.375 -41.9715 TIMING: 8258000 CPU: 21720.3, 0.00259006/step Wall: 21720.3, 0.00259006/step, 1.2533 hours remaining, 211.394531 MB of memory in use. ENERGY: 8258000 650.4303 1925.8179 1865.4698 98.2358 -213127.4968 18331.6618 0.0000 0.0000 34601.1012 -155654.7801 299.5444 -190255.8812 -155566.8843 299.9097 -34.4063 -3.2791 562158.1524 0.0023 0.0062 PRESSURE: 8259000 26.4023 -167.69 45.9214 -167.69 -101.068 1.39647 45.9203 1.39466 42.7558 GPRESSURE: 8259000 61.1766 -73.6988 39.9429 -205.501 -65.8618 -7.52198 15.3465 -19.1343 73.2592 PRESSAVG: 8259000 -10.8012 2.43906 3.32893 2.43905 18.4753 -23.8756 3.32893 -23.8756 10.8162 GPRESSAVG: 8259000 -10.8023 2.05152 3.4459 2.8142 18.5661 -23.6679 3.09141 -24.363 10.6666 TIMING: 8259000 CPU: 21722.9, 0.00258891/step Wall: 21722.9, 0.00258891/step, 1.25203 hours remaining, 211.578125 MB of memory in use. ENERGY: 8259000 658.2660 1831.6413 1859.7793 102.3693 -213094.4649 18277.5083 0.0000 0.0000 34690.5839 -155674.3169 300.3191 -190364.9008 -155577.4893 299.4558 -10.6366 22.8580 563010.4582 6.1634 6.1435 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8260000 WRITING COORDINATES TO RESTART FILE AT STEP 8260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8260000 -67.1986 116.893 120.496 116.893 -195.317 -106.28 120.496 -106.28 10.921 GPRESSURE: 8260000 -22.8983 213.24 103.275 59.8497 -133.522 -67.511 88.1453 -148.807 3.68555 PRESSAVG: 8260000 3.48708 41.8604 20.2188 41.8604 -14.2961 -11.4502 20.2188 -11.4502 21.3458 GPRESSAVG: 8260000 3.36534 42.0528 20.5217 41.3134 -14.5768 -11.5999 20.5445 -10.397 21.5688 TIMING: 8260000 CPU: 21725.5, 0.00263574/step Wall: 21725.5, 0.00263574/step, 1.27394 hours remaining, 211.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8260000 647.6641 1842.5223 1865.5798 95.0321 -212938.1919 18050.4439 0.0000 0.0000 34679.5798 -155757.3699 300.2238 -190436.9497 -155662.0219 299.0223 -83.8650 -50.9117 561713.3202 3.5123 3.4524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8260000 LDB: ============= START OF LOAD BALANCING ============== 21729.6 LDB: ============== END OF LOAD BALANCING =============== 21729.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21729.6 LDB: ============= START OF LOAD BALANCING ============== 21729.9 LDB: Largest compute 5797 load 0.025054 is 20.8% of average load 0.120305 LDB: Average compute 0.001362 is 1.1% of average load 0.120305 LDB: TIME 21729.9 LOAD: AVG 0.120305 MAX 0.167204 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.074 MB LDB: TIME 21729.9 LOAD: AVG 0.120305 MAX 0.167204 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 21729.9 LOAD: AVG 0.120305 MAX 0.167204 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: ============== END OF LOAD BALANCING =============== 21729.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21729.9 PRESSURE: 8261000 -56.6391 112.21 62.469 112.211 -162.228 174.028 62.4685 174.027 -251.826 GPRESSURE: 8261000 -23.8569 103.802 127.65 71.7883 -151.614 98.1912 -7.47636 183.304 -197.614 PRESSAVG: 8261000 0.972307 32.658 -37.3374 32.658 -9.05484 18.5266 -37.3375 18.5266 18.2124 GPRESSAVG: 8261000 0.933153 32.2025 -37.9118 33.2658 -9.14497 18.6683 -37.244 17.684 18.3879 TIMING: 8261000 CPU: 21728.1, 0.00260838/step Wall: 21728.1, 0.00260838/step, 1.25999 hours remaining, 212.367188 MB of memory in use. ENERGY: 8261000 664.6410 1874.7504 1843.7085 115.0390 -212940.1964 18057.0763 0.0000 0.0000 34636.3598 -155748.6214 299.8496 -190384.9812 -155655.6120 299.0878 -156.8976 -124.3615 560949.4465 3.3766 3.3920 PRESSURE: 8262000 -83.9235 -29.9123 -47.5743 -29.9123 104.381 -58.6785 -47.5748 -58.6776 -54.175 GPRESSURE: 8262000 -58.6405 33.7705 -159.448 -62.0695 137.169 -2.56401 -45.837 -93.4916 -8.52156 PRESSAVG: 8262000 -4.42648 33.0597 -21.4108 33.0597 6.65249 -29.6 -21.4108 -29.6 -6.26047 GPRESSAVG: 8262000 -4.31411 33.633 -21.1308 32.5167 6.60249 -29.2074 -22.069 -29.5875 -6.31984 TIMING: 8262000 CPU: 21730.7, 0.0025863/step Wall: 21730.7, 0.0025863/step, 1.24861 hours remaining, 212.570312 MB of memory in use. ENERGY: 8262000 644.4409 1882.5330 1840.8164 113.5145 -213087.2921 18443.4040 0.0000 0.0000 34355.6731 -155806.9103 297.4197 -190162.5834 -155721.7920 298.7287 -11.2392 23.3357 563573.1143 -1.3448 -1.3438 PRESSURE: 8263000 -151.698 34.2206 40.1943 34.2201 2.41099 -78.1534 40.1936 -78.1523 -215.568 GPRESSURE: 8263000 -160.604 56.6788 55.6949 -65.6995 64.188 -112.975 78.4286 -4.19218 -164.455 PRESSAVG: 8263000 -22.8071 -13.987 0.782293 -13.9871 20.7028 -6.6142 0.782313 -6.61417 -0.879305 GPRESSAVG: 8263000 -23.1313 -14.4314 0.52582 -13.8412 20.9946 -6.79678 1.46154 -6.56565 -0.895684 TIMING: 8263000 CPU: 21733.3, 0.0025942/step Wall: 21733.3, 0.0025942/step, 1.2517 hours remaining, 212.570312 MB of memory in use. ENERGY: 8263000 620.9029 1851.1695 1854.4270 95.0237 -212690.8743 17915.8432 0.0000 0.0000 34652.1434 -155701.3647 299.9863 -190353.5081 -155609.5247 299.0607 -121.6185 -86.9569 561944.9647 -0.9945 -1.0108 PRESSURE: 8264000 -155.391 133.707 -147.687 133.707 -79.4226 -35.5146 -147.687 -35.5142 -283.426 GPRESSURE: 8264000 -144.013 189.596 -191.04 81.4545 -99.1884 -106.142 -128.177 -11.1093 -185.88 PRESSAVG: 8264000 42.4558 -14.6066 18.6648 -14.6065 -47.0201 2.80302 18.6648 2.80303 6.42123 GPRESSAVG: 8264000 42.3599 -14.6965 19.1066 -14.2011 -47.0224 2.45358 18.6042 3.06349 6.61513 TIMING: 8264000 CPU: 21735.9, 0.00259541/step Wall: 21735.9, 0.00259541/step, 1.25156 hours remaining, 212.570312 MB of memory in use. ENERGY: 8264000 618.9698 1835.2943 1835.5222 95.7729 -212517.3420 17866.8822 0.0000 0.0000 34432.9793 -155831.9214 298.0889 -190264.9007 -155730.7004 299.2271 -172.7466 -143.0271 564172.1393 0.6190 0.6509 LDB: ============= START OF LOAD BALANCING ============== 21740 LDB: ============== END OF LOAD BALANCING =============== 21740 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21740 LDB: ============= START OF LOAD BALANCING ============== 21740.3 LDB: Largest compute 5797 load 0.024876 is 20.7% of average load 0.120314 LDB: Average compute 0.001355 is 1.1% of average load 0.120314 LDB: TIME 21740.3 LOAD: AVG 0.120314 MAX 0.166022 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21740.3 LOAD: AVG 0.120314 MAX 0.166022 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 21740.3 LOAD: AVG 0.120314 MAX 0.166022 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: ============== END OF LOAD BALANCING =============== 21740.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21740.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8265000 WRITING COORDINATES TO RESTART FILE AT STEP 8265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8265000 137.65 -22.4245 -47.4667 -22.4235 -42.7611 183.465 -47.4663 183.464 -1.2509 GPRESSURE: 8265000 185.358 -16.7092 -66.9202 -67.121 -19.167 226.309 -25.2771 130.687 24.0123 PRESSAVG: 8265000 15.2636 10.8779 -7.74141 10.8779 -12.5456 13.9861 -7.74142 13.9861 11.859 GPRESSAVG: 8265000 15.1705 10.8393 -7.74308 10.5801 -12.4447 14.3313 -8.02939 13.2396 11.5555 TIMING: 8265000 CPU: 21739.4, 0.0035372/step Wall: 21739.4, 0.0035372/step, 1.70474 hours remaining, 209.734375 MB of memory in use. ENERGY: 8265000 680.2654 1921.2846 1829.8595 95.6739 -213302.6367 18224.4334 0.0000 0.0000 34345.0834 -156206.0365 297.3280 -190551.1199 -156115.5747 298.3186 31.2126 63.4011 560841.6735 4.8590 4.7604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8265000 PRESSURE: 8266000 178.89 -21.7815 -222.304 -21.7806 -75.3342 -193.352 -222.304 -193.352 6.70152 GPRESSURE: 8266000 235.826 52.571 -238.012 -103.24 -40.3249 -153.936 -239.657 -128.703 9.80412 PRESSAVG: 8266000 19.553 5.63199 -4.90333 5.63195 -43.6019 -7.61188 -4.90331 -7.61183 17.8311 GPRESSAVG: 8266000 19.7546 5.65666 -4.9427 5.62288 -43.8039 -7.65552 -5.21992 -7.0847 17.6505 TIMING: 8266000 CPU: 21742, 0.00260613/step Wall: 21742, 0.00260613/step, 1.25529 hours remaining, 209.734375 MB of memory in use. ENERGY: 8266000 611.0155 1914.1180 1839.0999 105.1446 -213027.2504 18184.0049 0.0000 0.0000 34405.3947 -155968.4728 297.8501 -190373.8675 -155877.7143 298.0014 36.7525 68.4351 562377.9774 -2.0726 -2.1329 PRESSURE: 8267000 118.415 -139.281 -75.8066 -139.281 -99.1797 179.513 -75.8076 179.514 -49.9004 GPRESSURE: 8267000 118.14 -76.0446 -128.059 -90.8613 -105.614 135.275 -32.939 194.446 45.3409 PRESSAVG: 8267000 42.1754 -10.9651 -37.8179 -10.9651 -26.8757 -1.07797 -37.8179 -1.07798 -18.3441 GPRESSAVG: 8267000 41.8423 -10.6732 -37.7551 -11.0318 -26.83 -1.39128 -37.5244 -0.906663 -18.1838 TIMING: 8267000 CPU: 21744.6, 0.00258925/step Wall: 21744.6, 0.00258925/step, 1.24644 hours remaining, 209.734375 MB of memory in use. ENERGY: 8267000 622.4013 1876.5589 1822.3538 105.7264 -213204.0422 18358.9958 0.0000 0.0000 34487.8882 -155930.1178 298.5643 -190418.0060 -155838.0931 298.5524 -10.2217 19.2891 562407.7754 -1.0148 -1.0572 PRESSURE: 8268000 -217.202 -91.7971 29.3385 -91.7979 39.475 11.1638 29.339 11.1621 -135.062 GPRESSURE: 8268000 -157.579 -79.5472 -27.8655 -70.9102 42.4295 10.0584 -8.99993 -13.9537 -97.0184 PRESSAVG: 8268000 -1.50257 -12.9592 26.0624 -12.9592 2.58417 -21.6726 26.0624 -21.6726 -31.9765 GPRESSAVG: 8268000 -1.53037 -13.5422 26.2747 -12.8128 2.46254 -21.1652 25.7793 -22.1151 -31.9496 TIMING: 8268000 CPU: 21747.2, 0.00259002/step Wall: 21747.2, 0.00259002/step, 1.24609 hours remaining, 209.734375 MB of memory in use. ENERGY: 8268000 625.5778 1884.8606 1854.5402 104.6928 -212700.5144 17822.1289 0.0000 0.0000 34464.5604 -155944.1536 298.3623 -190408.7140 -155849.2708 298.7999 -104.2631 -70.7227 560530.3251 -10.2983 -10.3391 LDB: ============= START OF LOAD BALANCING ============== 21751.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21751.3 LDB: =============== DONE WITH MIGRATION ================ 21751.3 LDB: ============= START OF LOAD BALANCING ============== 21751.6 LDB: Largest compute 5797 load 0.024240 is 20.1% of average load 0.120366 LDB: Average compute 0.001354 is 1.1% of average load 0.120366 LDB: TIME 21751.6 LOAD: AVG 0.120366 MAX 0.167028 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.578 MB LDB: TIME 21751.6 LOAD: AVG 0.120366 MAX 0.167028 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.602 MB LDB: TIME 21751.6 LOAD: AVG 0.120366 MAX 0.167028 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21751.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21751.6 PRESSURE: 8269000 -64.5851 -73.5913 19.9053 -73.592 82.0731 -136.493 19.9063 -136.495 -35.9181 GPRESSURE: 8269000 -63.8489 -32.7371 63.1058 -88.0545 155.21 -70.2285 78.7444 -124.09 -7.7102 PRESSAVG: 8269000 -1.4043 -30.1906 -10.0197 -30.1906 3.88529 -6.45394 -10.0198 -6.45394 14.1183 GPRESSAVG: 8269000 -1.3208 -29.8489 -10.5308 -30.4959 3.9688 -6.87476 -9.90508 -6.27299 13.8356 TIMING: 8269000 CPU: 21749.8, 0.00260798/step Wall: 21749.8, 0.00260798/step, 1.254 hours remaining, 211.511719 MB of memory in use. ENERGY: 8269000 652.2942 1906.3020 1851.9492 106.6672 -212801.3863 18088.8768 0.0000 0.0000 34551.3253 -155643.9716 299.1135 -190195.2969 -155549.4038 298.9057 -6.1434 27.8836 562849.6479 5.5331 5.4945 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8270000 WRITING COORDINATES TO RESTART FILE AT STEP 8270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8270000 -32.306 20.897 -104.884 20.897 -106.888 -73.9313 -104.883 -73.9314 51.1432 GPRESSURE: 8270000 37.6237 131.529 -260.738 -29.333 -81.6461 -47.2816 -46.931 -142.041 48.6398 PRESSAVG: 8270000 18.7125 18.6964 -2.70417 18.6964 -29.5788 -55.8101 -2.7042 -55.8101 5.87887 GPRESSAVG: 8270000 18.6689 18.7143 -2.55434 18.8823 -29.4701 -55.7232 -2.5233 -55.5916 6.00277 TIMING: 8270000 CPU: 21752.4, 0.0025999/step Wall: 21752.4, 0.0025999/step, 1.2494 hours remaining, 211.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8270000 651.2655 1851.4982 1835.4260 109.6108 -213165.3489 18163.0361 0.0000 0.0000 34666.3491 -155888.1631 300.1092 -190554.5122 -155793.1056 299.1035 -29.3504 1.5391 561148.1508 -1.6625 -1.5995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8270000 WRITING VELOCITIES TO RESTART FILE AT STEP 8270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8271000 -74.6637 75.6036 -121.881 75.6037 99.2252 52.3532 -121.883 52.3532 -121.808 GPRESSURE: 8271000 -43.2854 27.0296 -104.106 109.622 90.7054 -58.2551 -58.4611 25.3502 -54.6516 PRESSAVG: 8271000 -8.62653 -9.05499 8.01186 -9.05502 18.1056 -5.83155 8.01186 -5.83153 2.408 GPRESSAVG: 8271000 -8.63936 -9.14281 8.00531 -9.1365 17.9542 -5.94558 7.6586 -5.98289 2.53514 TIMING: 8271000 CPU: 21755, 0.00261038/step Wall: 21755, 0.00261038/step, 1.25371 hours remaining, 211.835938 MB of memory in use. ENERGY: 8271000 624.4232 1847.8329 1894.8775 96.8039 -213605.0628 18286.5914 0.0000 0.0000 34746.4520 -156108.0819 300.8027 -190854.5339 -156012.5159 298.8680 -32.4153 -2.4105 563260.0506 3.9624 3.9500 PRESSURE: 8272000 97.0427 -73.8473 10.6307 -73.8484 34.2648 68.5492 10.6301 68.55 101.053 GPRESSURE: 8272000 134.624 -4.52055 74.9489 -120.307 21.0671 103.33 -3.92133 -31.3194 169.698 PRESSAVG: 8272000 -4.86244 15.3837 -30.3283 15.3837 -1.31091 26.1103 -30.3283 26.1103 11.4123 GPRESSAVG: 8272000 -4.70037 15.2541 -30.0455 15.7465 -1.42813 26.4231 -30.2142 25.9771 11.6016 TIMING: 8272000 CPU: 21757.6, 0.00259595/step Wall: 21757.6, 0.00259595/step, 1.24606 hours remaining, 211.851562 MB of memory in use. ENERGY: 8272000 637.9977 1891.5493 1857.2920 114.1578 -213435.0909 18322.2975 0.0000 0.0000 34661.6528 -155950.1438 300.0686 -190611.7966 -155854.6040 298.2694 77.4536 108.4632 559692.5787 1.7463 1.8244 LDB: ============= START OF LOAD BALANCING ============== 21761.7 LDB: ============== END OF LOAD BALANCING =============== 21761.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21761.8 LDB: ============= START OF LOAD BALANCING ============== 21762 LDB: Largest compute 5797 load 0.024142 is 20.1% of average load 0.120316 LDB: Average compute 0.001357 is 1.1% of average load 0.120316 LDB: TIME 21762 LOAD: AVG 0.120316 MAX 0.167105 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.531 MB LDB: TIME 21762 LOAD: AVG 0.120316 MAX 0.167105 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.531 MB LDB: TIME 21762 LOAD: AVG 0.120316 MAX 0.167105 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21762 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21762 PRESSURE: 8273000 -104.074 -146.074 -17.6482 -146.075 -72.8212 -26.7425 -17.6487 -26.7422 -76.4871 GPRESSURE: 8273000 -31.2227 -146.005 -70.8767 -48.1035 -95.6275 -51.3744 55.8451 -2.49471 -40.3583 PRESSAVG: 8273000 27.1023 -5.4327 23.6151 -5.43269 -27.5304 -5.35431 23.6151 -5.35433 10.4187 GPRESSAVG: 8273000 26.9375 -5.1619 23.6951 -5.78667 -27.2722 -6.07475 23.4929 -4.72325 10.4307 TIMING: 8273000 CPU: 21760.2, 0.00260517/step Wall: 21760.2, 0.00260517/step, 1.24976 hours remaining, 210.867188 MB of memory in use. ENERGY: 8273000 636.8773 1895.9169 1844.7171 126.9884 -212981.4630 18000.7968 0.0000 0.0000 34412.9724 -156063.1942 297.9157 -190476.1666 -155972.1929 298.8061 -84.4610 -55.7362 562984.3515 3.3302 3.3653 PRESSURE: 8274000 334.124 174.919 91.669 174.919 -40.3234 -0.514176 91.6692 -0.515243 54.3279 GPRESSURE: 8274000 297.725 221.466 99.3191 203.283 16.4054 37.9383 150.334 -38.5897 121.457 PRESSAVG: 8274000 -3.44281 1.58856 -2.20953 1.58852 -11.2492 27.2101 -2.20953 27.2101 6.52326 GPRESSAVG: 8274000 -3.91664 1.57435 -2.26233 1.51423 -11.2383 27.9555 -2.44527 26.9562 6.79957 TIMING: 8274000 CPU: 21762.8, 0.00259624/step Wall: 21762.8, 0.00259624/step, 1.24475 hours remaining, 210.867188 MB of memory in use. ENERGY: 8274000 621.7854 1916.3461 1853.1910 111.3118 -213302.2512 18417.8941 0.0000 0.0000 34473.8576 -155907.8653 298.4428 -190381.7230 -155815.1020 298.3844 116.0428 145.1957 562734.1004 -2.7229 -2.7851 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8275000 WRITING COORDINATES TO RESTART FILE AT STEP 8275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8275000 -7.81914 -107.571 -131.078 -107.572 -40.572 72.9412 -131.078 72.9422 -8.36753 GPRESSURE: 8275000 40.1448 -32.7466 -94.4644 -226.079 -0.186676 -49.1075 -151.36 110.193 -5.66813 PRESSAVG: 8275000 9.55059 15.3398 -19.4697 15.3398 -28.221 -1.58728 -19.4697 -1.58726 41.8061 GPRESSAVG: 8275000 10.0768 15.6166 -19.8615 15.5872 -28.2005 -1.46219 -19.2649 -1.88351 41.3704 TIMING: 8275000 CPU: 21765.5, 0.00263865/step Wall: 21765.5, 0.00263865/step, 1.26435 hours remaining, 210.867188 MB of memory in use. ENERGY: 8275000 654.1574 1852.1234 1841.0039 107.1483 -213124.3326 18139.5189 0.0000 0.0000 34604.2316 -155926.1492 299.5715 -190530.3807 -155830.0349 299.2103 -18.9195 11.4300 561517.5412 7.7119 7.7489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8275000 PRESSURE: 8276000 -18.9054 -49.0215 101.672 -49.0221 15.444 -67.9612 101.673 -67.9607 -19.4291 GPRESSURE: 8276000 -21.4879 3.18607 10.3695 -72.6136 38.7183 -100.716 149.287 5.58971 55.7056 PRESSAVG: 8276000 23.051 -12.2657 -4.88236 -12.2657 -23.648 2.78133 -4.88236 2.78132 5.48387 GPRESSAVG: 8276000 22.6157 -12.3957 -4.94034 -12.058 -23.4701 2.66395 -4.99625 2.93719 5.72704 TIMING: 8276000 CPU: 21768, 0.00259769/step Wall: 21768, 0.00259769/step, 1.244 hours remaining, 210.867188 MB of memory in use. ENERGY: 8276000 599.5838 1930.2753 1864.3194 113.9113 -213019.9583 18156.0825 0.0000 0.0000 34688.2753 -155667.5106 300.2991 -190355.7858 -155568.4203 299.0846 -7.6302 24.3120 562060.5429 1.6289 1.6242 LDB: ============= START OF LOAD BALANCING ============== 21772.2 LDB: ============== END OF LOAD BALANCING =============== 21772.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21772.2 LDB: ============= START OF LOAD BALANCING ============== 21772.5 LDB: Largest compute 5797 load 0.024501 is 20.3% of average load 0.120428 LDB: Average compute 0.001358 is 1.1% of average load 0.120428 LDB: TIME 21772.5 LOAD: AVG 0.120428 MAX 0.16947 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 21772.5 LOAD: AVG 0.120428 MAX 0.16947 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 21772.5 LOAD: AVG 0.120428 MAX 0.16947 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 21772.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21772.5 PRESSURE: 8277000 90.0213 44.8159 -65.5199 44.8162 48.0408 222.16 -65.5204 222.161 150.998 GPRESSURE: 8277000 140.126 20.0652 -91.3153 78.7589 116.706 260.292 -46.3155 210.46 125.423 PRESSAVG: 8277000 18.6122 9.9268 7.88757 9.92683 2.05815 -16.925 7.88763 -16.925 -4.65032 GPRESSAVG: 8277000 18.8009 10.08 8.2326 9.79746 2.2188 -17.2161 8.34608 -16.5241 -4.78487 TIMING: 8277000 CPU: 21770.7, 0.00261212/step Wall: 21770.7, 0.00261212/step, 1.25019 hours remaining, 210.945312 MB of memory in use. ENERGY: 8277000 671.8214 1861.7115 1857.1758 102.9803 -213046.0160 18199.4042 0.0000 0.0000 34561.5191 -155791.4037 299.2017 -190352.9229 -155696.3504 299.4222 96.3534 127.4179 562079.6288 5.3400 5.4116 PRESSURE: 8278000 2.68967 -32.366 -62.7478 -32.3663 131.411 -85.8682 -62.7473 -85.8667 -273.355 GPRESSURE: 8278000 31.7867 -129.658 -34.6694 -57.1985 192.449 14.4721 -7.98719 -171.651 -270.007 PRESSAVG: 8278000 -32.1414 1.95608 1.79427 1.95609 48.1286 9.60799 1.7943 9.60802 -18.9817 GPRESSAVG: 8278000 -32.3531 2.05522 1.60481 1.89647 48.2693 9.96662 1.71727 9.42405 -18.7625 TIMING: 8278000 CPU: 21773.3, 0.0025928/step Wall: 21773.3, 0.0025928/step, 1.24022 hours remaining, 210.945312 MB of memory in use. ENERGY: 8278000 629.9324 1856.2216 1848.2688 114.8041 -213126.4437 18137.0673 0.0000 0.0000 34649.5870 -155890.5625 299.9641 -190540.1495 -155796.3508 298.7426 -46.4182 -15.2572 561124.9433 -0.9982 -0.9488 PRESSURE: 8279000 -113.339 -3.62381 -61.1031 -3.62382 53.9045 -29.1678 -61.1028 -29.1687 27.725 GPRESSURE: 8279000 -50.9962 -27.0916 -104.91 8.66514 124.336 -13.0514 12.5852 -84.8697 -8.2954 PRESSAVG: 8279000 11.1655 24.8325 18.4104 24.8325 -1.63272 -12.7877 18.4104 -12.7877 -15.4562 GPRESSAVG: 8279000 11.2554 24.8056 18.4911 25.0546 -1.5638 -13.0319 18.0915 -12.7507 -15.5673 TIMING: 8279000 CPU: 21775.8, 0.00258716/step Wall: 21775.8, 0.00258716/step, 1.2368 hours remaining, 210.957031 MB of memory in use. ENERGY: 8279000 606.5894 1825.8462 1843.2403 108.6967 -212650.6657 17994.2043 0.0000 0.0000 34348.9386 -155923.1502 297.3614 -190272.0889 -155831.0052 298.2253 -10.5698 21.6815 561915.1342 -1.9745 -1.9585 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8280000 WRITING COORDINATES TO RESTART FILE AT STEP 8280000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8280000 -52.6704 -2.83657 99.1856 -2.83648 19.5296 61.8088 99.1864 61.8086 17.7202 GPRESSURE: 8280000 -26.9946 4.32378 140.028 -23.7775 30.3331 129.275 57.6575 41.3942 86.5087 PRESSAVG: 8280000 -25.5458 19.2464 -18.154 19.2464 13.0852 -11.7205 -18.1541 -11.7205 11.0489 GPRESSAVG: 8280000 -25.4701 18.8748 -18.4202 19.26 13.1712 -11.9923 -18.0117 -11.316 11.0495 TIMING: 8280000 CPU: 21778.5, 0.00262147/step Wall: 21778.5, 0.00262147/step, 1.25248 hours remaining, 210.957031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8280000 660.3656 1832.6837 1812.1513 102.9202 -212581.0575 18074.5325 0.0000 0.0000 34355.6691 -155742.7351 297.4197 -190098.4042 -155644.6487 298.7493 -5.1402 29.9490 562279.8660 -0.4706 -0.4165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8280000 WRITING VELOCITIES TO RESTART FILE AT STEP 8280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21782.6 LDB: ============== END OF LOAD BALANCING =============== 21782.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21782.6 LDB: ============= START OF LOAD BALANCING ============== 21782.9 LDB: Largest compute 5797 load 0.026169 is 21.7% of average load 0.120372 LDB: Average compute 0.001359 is 1.1% of average load 0.120372 LDB: TIME 21782.9 LOAD: AVG 0.120372 MAX 0.169122 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21782.9 LOAD: AVG 0.120372 MAX 0.169122 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 21782.9 LOAD: AVG 0.120372 MAX 0.169122 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 21782.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21782.9 PRESSURE: 8281000 -387.085 51.0895 -119.141 51.088 -174.357 -92.5696 -119.14 -92.5704 -79.1155 GPRESSURE: 8281000 -313.102 46.4322 -66.1661 132.593 -163.15 -104.523 -52.9555 -125.067 -48.1022 PRESSAVG: 8281000 3.66231 -8.90294 -12.0404 -8.90289 -6.54449 0.212305 -12.0404 0.212321 9.32874 GPRESSAVG: 8281000 3.68456 -8.95968 -11.7676 -8.52995 -6.56785 0.319799 -11.9006 -0.0194685 9.35211 TIMING: 8281000 CPU: 21781.1, 0.00261794/step Wall: 21781.1, 0.00261795/step, 1.25007 hours remaining, 211.652344 MB of memory in use. ENERGY: 8281000 632.0108 1928.1099 1833.7251 117.7375 -212526.1548 17748.9363 0.0000 0.0000 34419.1577 -155846.4775 297.9693 -190265.6351 -155760.6711 299.0330 -213.5191 -174.7848 561615.4884 2.1489 2.1563 PRESSURE: 8282000 -46.4781 28.9254 -20.4036 28.9246 -145.342 242.772 -20.4029 242.772 -30.5426 GPRESSURE: 8282000 -60.9292 34.0558 -39.7602 43.6898 -70.8184 218.595 -24.8214 290.077 13.3916 PRESSAVG: 8282000 -41.2091 48.5952 -16.2946 48.5952 43.564 14.3875 -16.2946 14.3875 1.88496 GPRESSAVG: 8282000 -41.1007 48.7713 -16.5029 48.2339 43.8214 14.9598 -16.5176 14.1053 1.64519 TIMING: 8282000 CPU: 21783.7, 0.00259341/step Wall: 21783.7, 0.00259341/step, 1.23763 hours remaining, 211.722656 MB of memory in use. ENERGY: 8282000 636.0751 1821.6326 1861.7310 100.1130 -213265.0871 18139.1880 0.0000 0.0000 34427.9158 -156278.4315 298.0451 -190706.3473 -156183.0124 298.1578 -74.1210 -39.4520 560965.3056 1.4133 1.4553 PRESSURE: 8283000 8.07543 -57.2382 75.5886 -57.2404 -71.9188 -85.6707 75.5881 -85.6697 166.824 GPRESSURE: 8283000 47.1415 -125.134 145.949 -20.7644 -21.8648 -173.038 126.289 -87.8133 187.428 PRESSAVG: 8283000 3.55506 22.7328 -18.61 22.7327 29.4778 23.4633 -18.61 23.4633 -16.6993 GPRESSAVG: 8283000 3.73102 23.0351 -18.854 22.5558 29.4973 23.0404 -18.5248 23.8342 -16.9543 TIMING: 8283000 CPU: 21786.3, 0.00259352/step Wall: 21786.3, 0.00259352/step, 1.23697 hours remaining, 211.722656 MB of memory in use. ENERGY: 8283000 647.5391 1839.8419 1838.4551 106.9900 -213516.3977 18381.0287 0.0000 0.0000 34526.6048 -156175.9382 298.8995 -190702.5430 -156085.8060 297.8811 34.3270 70.9015 561726.0051 5.4445 5.4247 PRESSURE: 8284000 -116.994 -179.633 39.1509 -179.635 43.7728 38.8762 39.1513 38.8751 -48.467 GPRESSURE: 8284000 -58.5541 -152.544 69.737 -211.718 63.1128 -60.0684 34.1417 5.40013 -21.0025 PRESSAVG: 8284000 4.90396 2.46519 7.19024 2.46518 1.02825 -21.0759 7.19027 -21.0759 -1.60097 GPRESSAVG: 8284000 4.74865 2.22386 7.56374 2.36519 1.2018 -21.115 7.11435 -21.3358 -1.51575 TIMING: 8284000 CPU: 21788.8, 0.0025817/step Wall: 21788.8, 0.0025817/step, 1.23061 hours remaining, 211.722656 MB of memory in use. ENERGY: 8284000 645.4813 1897.3974 1819.0037 119.8402 -212875.2447 17872.9300 0.0000 0.0000 34275.4668 -156245.1253 296.7253 -190520.5920 -156162.3205 297.7954 -40.5627 -5.4813 562337.4688 1.4437 1.4782 LDB: ============= START OF LOAD BALANCING ============== 21793 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21793 LDB: =============== DONE WITH MIGRATION ================ 21793 LDB: ============= START OF LOAD BALANCING ============== 21793.3 LDB: Largest compute 5797 load 0.025560 is 21.2% of average load 0.120352 LDB: Average compute 0.001357 is 1.1% of average load 0.120352 LDB: TIME 21793.3 LOAD: AVG 0.120352 MAX 0.166847 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.68 MB LDB: TIME 21793.3 LOAD: AVG 0.120352 MAX 0.166847 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: TIME 21793.3 LOAD: AVG 0.120352 MAX 0.166847 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21793.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21793.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8285000 WRITING COORDINATES TO RESTART FILE AT STEP 8285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8285000 226.846 -67.4085 -13.3756 -67.4081 80.3371 61.6182 -13.3767 61.6178 23.9727 GPRESSURE: 8285000 175.039 -107.204 -2.92325 -70.0187 126.976 150.508 10.0569 55.2762 116.687 PRESSAVG: 8285000 -22.688 -51.4537 2.75023 -51.4537 -17.286 -3.14498 2.75022 -3.14501 51.3917 GPRESSAVG: 8285000 -22.7724 -51.2482 2.57878 -51.3209 -17.5018 -2.55726 2.97888 -2.95955 51.6882 TIMING: 8285000 CPU: 21791.7, 0.00285036/step Wall: 21791.7, 0.00285036/step, 1.35788 hours remaining, 210.675781 MB of memory in use. ENERGY: 8285000 653.0685 1857.0230 1846.7669 106.5758 -213492.2298 18506.1685 0.0000 0.0000 34495.0679 -156027.5592 298.6265 -190522.6271 -155938.2733 297.4238 110.3853 139.5674 561848.7855 3.8059 3.8047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8285000 PRESSURE: 8286000 55.584 139.555 -45.1015 139.554 104.976 97.6139 -45.1008 97.6145 -148.606 GPRESSURE: 8286000 93.6625 47.3613 22.6066 122.496 121.707 52.8725 -38.7244 125.382 -93.7666 PRESSAVG: 8286000 -6.2739 -7.212 -19.9266 -7.21198 -32.5294 -23.7282 -19.9267 -23.7282 32.6504 GPRESSAVG: 8286000 -6.39684 -7.21048 -19.5751 -7.2795 -32.7601 -24.0429 -20.385 -23.8835 32.9912 TIMING: 8286000 CPU: 21794.3, 0.00259673/step Wall: 21794.3, 0.00259673/step, 1.23633 hours remaining, 210.675781 MB of memory in use. ENERGY: 8286000 592.1704 1838.7568 1869.5216 113.0886 -212856.2892 18104.8904 0.0000 0.0000 34467.0439 -155870.8174 298.3838 -190337.8613 -155777.4204 298.7113 3.9847 40.5345 562927.8987 -2.0510 -2.0552 PRESSURE: 8287000 -21.9271 -52.4124 6.09511 -52.4125 86.6028 -167.536 6.09458 -167.536 -44.9896 GPRESSURE: 8287000 63.2427 -66.0715 71.2826 -91.0753 86.7296 -171.401 -88.4364 -155.485 -29.9152 PRESSAVG: 8287000 -2.83283 22.3056 -1.43141 22.3056 -3.55342 6.46932 -1.43141 6.4693 7.27106 GPRESSAVG: 8287000 -2.39052 22.3398 -1.66609 22.7139 -3.13297 6.27248 -1.26601 6.80349 6.75055 TIMING: 8287000 CPU: 21796.9, 0.00259536/step Wall: 21796.9, 0.00259536/step, 1.23496 hours remaining, 210.675781 MB of memory in use. ENERGY: 8287000 624.7558 1900.4457 1857.2836 109.3763 -212854.6684 18254.7214 0.0000 0.0000 34411.1732 -155696.9124 297.9002 -190108.0856 -155608.1819 299.5239 6.5620 40.0190 563868.9322 0.2949 0.4090 PRESSURE: 8288000 -37.3397 -214.641 -127.601 -214.641 -18.2593 44.4428 -127.601 44.4428 116.837 GPRESSURE: 8288000 -15.7362 -106.886 -191.423 -287.023 39.8107 -18.3713 -22.8559 79.8826 130.407 PRESSAVG: 8288000 6.55786 -4.36321 9.37339 -4.36324 -7.02699 7.51154 9.37339 7.51156 7.15505 GPRESSAVG: 8288000 6.03319 -3.94534 9.7742 -4.64925 -7.14395 7.88686 9.36092 7.49107 7.71048 TIMING: 8288000 CPU: 21799.5, 0.00259397/step Wall: 21799.5, 0.00259397/step, 1.23358 hours remaining, 210.675781 MB of memory in use. ENERGY: 8288000 619.9036 1833.4707 1845.5920 113.7871 -212348.0591 17863.8070 0.0000 0.0000 34618.4444 -155453.0543 299.6945 -190071.4987 -155362.1606 299.8472 20.4127 51.4937 562398.7905 2.2286 2.1999 LDB: ============= START OF LOAD BALANCING ============== 21803.6 LDB: ============== END OF LOAD BALANCING =============== 21803.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21803.6 LDB: ============= START OF LOAD BALANCING ============== 21803.9 LDB: Largest compute 5797 load 0.025385 is 21.1% of average load 0.120310 LDB: Average compute 0.001357 is 1.1% of average load 0.120310 LDB: TIME 21803.9 LOAD: AVG 0.12031 MAX 0.166033 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 21803.9 LOAD: AVG 0.12031 MAX 0.166033 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 21803.9 LOAD: AVG 0.12031 MAX 0.166033 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: ============== END OF LOAD BALANCING =============== 21803.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21803.9 PRESSURE: 8289000 -289.511 13.3482 -72.4423 13.349 -236.869 73.8547 -72.443 73.8546 -87.2907 GPRESSURE: 8289000 -271.853 -26.3938 -57.0148 26.4908 -222.573 77.879 -79.1004 55.0738 -33.3672 PRESSAVG: 8289000 -22.2496 6.45878 -10.5286 6.45881 3.78703 -26.726 -10.5287 -26.7259 16.8548 GPRESSAVG: 8289000 -21.9086 6.21288 -10.782 6.84309 3.92677 -27.0432 -9.91914 -26.6416 16.4381 TIMING: 8289000 CPU: 21802.1, 0.00261182/step Wall: 21802.1, 0.00261182/step, 1.24134 hours remaining, 211.015625 MB of memory in use. ENERGY: 8289000 608.9880 1880.7452 1871.7052 102.2532 -212828.9125 17854.3613 0.0000 0.0000 34513.0721 -155997.7876 298.7823 -190510.8597 -155899.4772 299.3166 -204.5570 -175.9313 561547.2130 -0.5359 -0.5146 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8290000 WRITING COORDINATES TO RESTART FILE AT STEP 8290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8290000 -58.6425 -103.334 72.0869 -103.334 -364.437 129.753 72.0867 129.752 -136.58 GPRESSURE: 8290000 -67.9799 -97.9166 124.431 -96.5975 -271.727 89.3416 15.8744 95.5276 -123.721 PRESSAVG: 8290000 -6.18201 4.07389 28.5171 4.07388 3.89993 -12.3099 28.5171 -12.3099 -0.0304962 GPRESSAVG: 8290000 -6.46333 3.73497 29.1279 4.24577 3.90823 -12.0155 27.9286 -12.0699 0.111756 TIMING: 8290000 CPU: 21804.7, 0.00263686/step Wall: 21804.7, 0.00263686/step, 1.25251 hours remaining, 211.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8290000 642.0974 1890.4359 1853.9352 109.8943 -212628.7341 17872.6833 0.0000 0.0000 34687.1063 -155572.5817 300.2889 -190259.6880 -155478.0497 299.6345 -186.5530 -154.4759 563713.9156 -0.7709 -0.8144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8290000 PRESSURE: 8291000 84.8776 -21.27 33.6767 -21.2711 9.34617 -57.9708 33.677 -57.9705 -265.634 GPRESSURE: 8291000 115.702 1.9505 29.7203 -54.9499 58.8982 -94.5573 48.7453 9.05312 -256.735 PRESSAVG: 8291000 14.9561 11.5316 30.4012 11.5317 10.398 -4.18599 30.4013 -4.186 -24.0608 GPRESSAVG: 8291000 14.9713 11.7638 30.0051 11.1261 10.5069 -4.48116 30.9377 -4.28152 -24.2821 TIMING: 8291000 CPU: 21807.3, 0.0026091/step Wall: 21807.3, 0.0026091/step, 1.2386 hours remaining, 211.015625 MB of memory in use. ENERGY: 8291000 644.7370 1905.7025 1828.1100 104.7351 -212541.2695 17877.4478 0.0000 0.0000 34830.5105 -155350.0266 301.5304 -190180.5371 -155256.4498 300.3764 -57.1368 -27.3784 561185.3151 0.4311 0.3987 PRESSURE: 8292000 241.725 -56.0641 -48.2287 -56.0649 50.9434 -55.9082 -48.2293 -55.909 52.0668 GPRESSURE: 8292000 249.748 -111.95 -62.8679 19.27 96.041 -92.0985 -67.5209 -28.0667 85.1046 PRESSAVG: 8292000 7.51244 -5.03161 20.8862 -5.03162 -22.9547 2.48674 20.8862 2.48676 18.1582 GPRESSAVG: 8292000 7.34687 -5.0603 21.2694 -4.73305 -23.1239 2.61246 20.5512 2.52504 18.1906 TIMING: 8292000 CPU: 21809.9, 0.00260569/step Wall: 21809.9, 0.00260569/step, 1.23625 hours remaining, 211.015625 MB of memory in use. ENERGY: 8292000 671.9631 1911.9607 1843.1383 113.3165 -213149.2192 18499.5846 0.0000 0.0000 34700.1299 -155409.1259 300.4017 -190109.2558 -155320.9434 299.8071 114.9118 143.6311 562931.4473 0.9053 0.8045 LDB: ============= START OF LOAD BALANCING ============== 21814.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21814.1 LDB: =============== DONE WITH MIGRATION ================ 21814.1 LDB: ============= START OF LOAD BALANCING ============== 21814.4 LDB: Largest compute 5797 load 0.025762 is 21.4% of average load 0.120401 LDB: Average compute 0.001363 is 1.1% of average load 0.120401 LDB: TIME 21814.4 LOAD: AVG 0.120401 MAX 0.165282 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.449 MB LDB: TIME 21814.4 LOAD: AVG 0.120401 MAX 0.165282 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.648 MB LDB: TIME 21814.4 LOAD: AVG 0.120401 MAX 0.165282 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.648 MB LDB: ============== END OF LOAD BALANCING =============== 21814.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21814.4 PRESSURE: 8293000 57.8054 29.2188 -66.6624 29.2178 72.4005 -43.4903 -66.6608 -43.4905 202.231 GPRESSURE: 8293000 71.5863 29.7658 -116.62 38.459 157.73 -40.4192 -110.783 -149.866 206.697 PRESSAVG: 8293000 -21.2666 -8.77607 -10.5046 -8.77611 -12.0206 -28.3124 -10.5046 -28.3124 38.703 GPRESSAVG: 8293000 -20.991 -9.17551 -10.4067 -9.04085 -12.0387 -27.9671 -10.4079 -28.8208 38.5977 TIMING: 8293000 CPU: 21812.6, 0.00260627/step Wall: 21812.6, 0.00260627/step, 1.23581 hours remaining, 212.039062 MB of memory in use. ENERGY: 8293000 600.0536 1969.3628 1848.9490 97.9625 -213382.1503 18466.5699 0.0000 0.0000 34379.2251 -156020.0274 297.6236 -190399.2525 -155929.0538 299.3467 110.8123 145.3378 561619.9947 1.8053 1.8560 PRESSURE: 8294000 -216.828 -100.498 -106.053 -100.498 -171.74 123.326 -106.055 123.327 52.979 GPRESSURE: 8294000 -183.479 -137.484 -116.445 -104.363 -194.788 146.441 -136.469 92.8964 142.72 PRESSAVG: 8294000 -9.48959 -15.2658 27.546 -15.2658 13.8696 -27.9441 27.546 -27.9441 -2.38749 GPRESSAVG: 8294000 -9.59871 -15.1859 27.4475 -15.4231 13.7075 -27.9852 27.4788 -27.8457 -2.20898 TIMING: 8294000 CPU: 21815.1, 0.00258343/step Wall: 21815.1, 0.00258343/step, 1.22426 hours remaining, 212.109375 MB of memory in use. ENERGY: 8294000 645.5449 1923.6060 1842.4439 105.9107 -213095.5033 17879.9551 0.0000 0.0000 34556.6891 -156141.3537 299.1599 -190698.0428 -156041.3248 298.2336 -111.8633 -78.5155 560949.8284 0.6642 0.6333 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8295000 WRITING COORDINATES TO RESTART FILE AT STEP 8295000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8295000 -121.138 85.7216 41.3272 85.721 101.192 -28.2277 41.3265 -28.2283 -239.827 GPRESSURE: 8295000 -82.5103 76.19 106.921 58.984 109.194 -147.33 -23.1315 0.976237 -174.205 PRESSAVG: 8295000 -0.61287 21.33 3.00341 21.33 9.04915 -2.20416 3.00341 -2.20413 -8.4944 GPRESSAVG: 8295000 -0.694906 21.4867 2.46719 21.0344 9.37877 -2.74925 3.42905 -1.87264 -8.72592 TIMING: 8295000 CPU: 21817.8, 0.002622/step Wall: 21817.8, 0.002622/step, 1.24181 hours remaining, 212.437500 MB of memory in use. ENERGY: 8295000 660.0820 1876.1534 1829.1857 95.9724 -213023.2470 18118.3614 0.0000 0.0000 34521.7499 -155921.7421 298.8574 -190443.4920 -155820.2132 298.7663 -86.5912 -49.1737 561186.4432 -0.0194 -0.0140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8295000 WRITING VELOCITIES TO RESTART FILE AT STEP 8295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8296000 26.8961 117.466 -29.5952 117.466 -274.086 -143.859 -29.5952 -143.858 -24.7895 GPRESSURE: 8296000 85.7971 64.155 -45.0731 154.376 -238.688 -100.118 -67.143 -72.1818 -23.1249 PRESSAVG: 8296000 30.9027 -15.8385 -37.4399 -15.8385 -16.3418 6.70454 -37.4398 6.70457 -3.98183 GPRESSAVG: 8296000 30.7846 -15.8276 -36.7928 -15.3322 -16.3268 7.3377 -37.8663 6.55916 -3.88713 TIMING: 8296000 CPU: 21820.4, 0.00260669/step Wall: 21820.4, 0.00260669/step, 1.23384 hours remaining, 212.437500 MB of memory in use. ENERGY: 8296000 635.0084 1895.4416 1853.8975 109.1630 -212946.5228 18058.8172 0.0000 0.0000 34471.3251 -155922.8700 298.4209 -190394.1951 -155837.2471 298.6612 -90.6599 -58.6720 562260.6066 3.5264 3.5236 LDB: ============= START OF LOAD BALANCING ============== 21824.5 LDB: ============== END OF LOAD BALANCING =============== 21824.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21824.5 LDB: ============= START OF LOAD BALANCING ============== 21824.8 LDB: Largest compute 5797 load 0.024864 is 20.7% of average load 0.120316 LDB: Average compute 0.001356 is 1.1% of average load 0.120316 LDB: TIME 21824.8 LOAD: AVG 0.120316 MAX 0.169114 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 21824.8 LOAD: AVG 0.120316 MAX 0.169114 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: TIME 21824.8 LOAD: AVG 0.120316 MAX 0.169114 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21824.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21824.8 PRESSURE: 8297000 -158.242 -127.32 27.1593 -127.319 -124.711 31.8142 27.1587 31.8149 -212.785 GPRESSURE: 8297000 -97.9453 -112.379 -38.5269 -144.351 -109.976 32.6081 85.2169 41.307 -207.518 PRESSAVG: 8297000 -11.4323 -28.8039 -9.38929 -28.8039 2.5426 -1.90642 -9.38929 -1.90643 5.66993 GPRESSAVG: 8297000 -11.0761 -28.7283 -9.96678 -29.0035 2.31949 -2.02519 -8.9882 -2.09489 5.70523 TIMING: 8297000 CPU: 21823, 0.00261653/step Wall: 21823, 0.00261653/step, 1.23776 hours remaining, 212.609375 MB of memory in use. ENERGY: 8297000 615.4787 1865.9640 1845.3587 123.2974 -212341.5694 17868.3305 0.0000 0.0000 34632.1284 -155391.0117 299.8130 -190023.1401 -155295.7373 299.7902 -165.2460 -138.4798 563472.8636 -1.0732 -1.0171 PRESSURE: 8298000 -15.2602 188.466 -125.934 188.466 -38.9254 -36.2793 -125.933 -36.2799 -135.223 GPRESSURE: 8298000 4.60791 252.447 -148.111 176.899 21.1265 -42.3782 -62.2463 4.46832 -110.965 PRESSAVG: 8298000 -13.5931 15.7988 -23.0455 15.7988 1.84956 -5.29175 -23.0455 -5.29178 -8.41811 GPRESSAVG: 8298000 -13.6268 16.0614 -22.7082 15.6314 2.01584 -5.36284 -22.5434 -4.82908 -8.48161 TIMING: 8298000 CPU: 21825.6, 0.00260145/step Wall: 21825.6, 0.00260145/step, 1.22991 hours remaining, 212.812500 MB of memory in use. ENERGY: 8298000 616.0690 1842.7468 1847.4971 92.9114 -212841.4467 18178.2903 0.0000 0.0000 34560.0198 -155703.9124 299.1887 -190263.9321 -155610.4474 299.8009 -63.1362 -28.4104 563893.0374 -6.7206 -6.6975 PRESSURE: 8299000 146.157 -70.5661 -140.252 -70.5665 252.252 65.7553 -140.252 65.7545 -281.061 GPRESSURE: 8299000 170.554 -81.8375 -119.011 -92.6152 257.449 29.5532 -165.119 84.6953 -211.769 PRESSAVG: 8299000 -47.9544 -6.67281 -11.6415 -6.6728 30.4952 20.7417 -11.6415 20.7418 2.7594 GPRESSAVG: 8299000 -48.0584 -7.2285 -12.032 -6.44731 30.5087 21.0562 -12.3606 20.5058 2.73487 TIMING: 8299000 CPU: 21828.2, 0.00259185/step Wall: 21828.2, 0.00259185/step, 1.22465 hours remaining, 212.812500 MB of memory in use. ENERGY: 8299000 636.7442 1820.8061 1839.2864 101.5307 -213018.6837 18169.7469 0.0000 0.0000 34301.6981 -156148.8713 296.9524 -190450.5694 -156054.3709 298.6157 39.1159 72.0779 562330.3143 -4.8999 -4.9383 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8300000 WRITING COORDINATES TO RESTART FILE AT STEP 8300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8300000 -288.621 35.8523 -117.655 35.8523 -29.2506 89.779 -117.655 89.7799 -101.529 GPRESSURE: 8300000 -216.724 57.8887 7.78948 48.1239 1.61944 59.5752 -116.743 133.865 -110.499 PRESSAVG: 8300000 -8.4401 -18.6949 8.63434 -18.6949 36.5554 -3.02362 8.63433 -3.02365 -9.34566 GPRESSAVG: 8300000 -8.65468 -18.2949 8.96 -18.6896 36.2726 -3.47755 9.092 -3.12557 -9.07794 TIMING: 8300000 CPU: 21830.8, 0.00260902/step Wall: 21830.8, 0.00260902/step, 1.23204 hours remaining, 212.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8300000 616.8352 1838.8444 1857.4482 98.5723 -212962.2445 18032.6282 0.0000 0.0000 34433.0248 -156084.8913 298.0893 -190517.9161 -155991.2940 297.7892 -139.8003 -108.5346 562977.4366 6.2566 6.1800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8300000 WRITING VELOCITIES TO RESTART FILE AT STEP 8300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21834.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21834.9 LDB: =============== DONE WITH MIGRATION ================ 21834.9 LDB: ============= START OF LOAD BALANCING ============== 21835.2 LDB: Largest compute 5797 load 0.026417 is 22.0% of average load 0.120278 LDB: Average compute 0.001363 is 1.1% of average load 0.120278 LDB: TIME 21835.2 LOAD: AVG 0.120278 MAX 0.167168 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 21835.2 LOAD: AVG 0.120278 MAX 0.167168 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 21835.2 LOAD: AVG 0.120278 MAX 0.167168 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 21835.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21835.2 PRESSURE: 8301000 -13.9786 40.1503 -18.9872 40.1502 -122.803 -113.841 -18.9889 -113.842 33.6026 GPRESSURE: 8301000 47.6414 24.414 18.0927 28.4842 -74.2115 -87.8443 -57.1829 -136.411 31.7223 PRESSAVG: 8301000 -26.9942 -10.0479 -32.369 -10.0479 15.4932 -11.1779 -32.369 -11.1779 15.2094 GPRESSAVG: 8301000 -26.902 -9.87372 -32.4621 -10.2448 15.5508 -10.8218 -32.4585 -11.7768 15.0293 TIMING: 8301000 CPU: 21833.4, 0.00263433/step Wall: 21833.4, 0.00263433/step, 1.24326 hours remaining, 211.726562 MB of memory in use. ENERGY: 8301000 627.0143 1919.6335 1812.2783 108.0034 -212933.3016 18161.9316 0.0000 0.0000 34433.5638 -155870.8766 298.0940 -190304.4404 -155780.9015 298.2754 -34.3930 1.7174 561769.5681 1.2361 1.2260 PRESSURE: 8302000 203.256 -39.0905 -22.5954 -39.0913 -49.6715 113.349 -22.5944 113.349 -59.4636 GPRESSURE: 8302000 239.215 -26.4728 -18.5273 -110.773 -54.4624 143.912 -63.0423 106.779 3.8693 PRESSAVG: 8302000 -4.1025 -6.53742 -47.6929 -6.5374 5.69006 12.1144 -47.6929 12.1143 1.53371 GPRESSAVG: 8302000 -4.14997 -6.56156 -48.015 -6.34371 5.74187 12.1771 -47.7653 12.4026 1.62962 TIMING: 8302000 CPU: 21836, 0.0025978/step Wall: 21836, 0.0025978/step, 1.2253 hours remaining, 211.726562 MB of memory in use. ENERGY: 8302000 654.0116 1901.0862 1837.4125 104.6183 -212902.3918 18160.9071 0.0000 0.0000 34593.9819 -155650.3742 299.4828 -190244.3561 -155556.4410 299.0823 31.3736 62.8738 562118.5309 1.0404 1.0738 PRESSURE: 8303000 24.1031 112.652 3.30397 112.653 44.6247 175.216 3.3039 175.215 -124.835 GPRESSURE: 8303000 22.7929 59.0589 -14.3097 86.7916 94.6558 222.922 46.6772 153.941 -73.8454 PRESSAVG: 8303000 7.65727 50.2848 -16.8785 50.2849 6.08211 2.56086 -16.8785 2.56084 -4.29859 GPRESSAVG: 8303000 7.66372 50.4411 -16.9184 50.1922 6.19687 2.65578 -16.8307 2.53053 -4.53775 TIMING: 8303000 CPU: 21838.6, 0.00259369/step Wall: 21838.6, 0.00259369/step, 1.22264 hours remaining, 211.726562 MB of memory in use. ENERGY: 8303000 619.7896 1847.0645 1854.2971 94.7004 -212691.6822 18198.0609 0.0000 0.0000 34489.9379 -155587.8316 298.5820 -190077.7696 -155489.3320 300.1369 -18.7023 14.5344 563158.3447 3.1469 3.1076 PRESSURE: 8304000 64.9795 -226.084 -45.0866 -226.084 64.0989 -51.2933 -45.0873 -51.2942 -100.573 GPRESSURE: 8304000 76.7184 -206.854 -28.0855 -286.481 80.6829 2.55265 -93.5437 -33.1359 -37.1351 PRESSAVG: 8304000 -24.2108 -23.0793 -2.13278 -23.0793 24.1333 8.60507 -2.13277 8.60507 -8.68006 GPRESSAVG: 8304000 -24.3238 -23.0116 -1.96947 -23.1678 24.1675 8.58573 -1.84722 8.61773 -8.60664 TIMING: 8304000 CPU: 21841.2, 0.00259679/step Wall: 21841.2, 0.00259679/step, 1.22338 hours remaining, 211.726562 MB of memory in use. ENERGY: 8304000 621.5208 1866.7360 1827.0668 102.3459 -212909.7666 18062.5854 0.0000 0.0000 34582.3816 -155847.1302 299.3823 -190429.5117 -155752.0087 299.6766 9.5017 40.0887 561489.7985 -2.9192 -2.9210 LDB: ============= START OF LOAD BALANCING ============== 21845.4 LDB: ============== END OF LOAD BALANCING =============== 21845.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21845.4 LDB: ============= START OF LOAD BALANCING ============== 21845.6 LDB: Largest compute 5797 load 0.025967 is 21.6% of average load 0.120329 LDB: Average compute 0.001363 is 1.1% of average load 0.120329 LDB: TIME 21845.6 LOAD: AVG 0.120329 MAX 0.168936 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 21845.6 LOAD: AVG 0.120329 MAX 0.168936 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 21845.6 LOAD: AVG 0.120329 MAX 0.168936 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21845.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21845.6 PRESSURE: 8305000 -201.416 74.2205 -1.06635 74.2197 110.095 -49.1912 -1.06566 -49.1909 -45.1712 GPRESSURE: 8305000 -200.465 9.37783 -5.83952 80.9648 167.611 -11.3952 -12.8863 -154.703 -14.2827 PRESSAVG: 8305000 3.90176 -20.9394 -13.0282 -20.9394 10.6893 12.1667 -13.0282 12.1667 -7.29393 GPRESSAVG: 8305000 3.64599 -21.1753 -13.0256 -20.8015 10.6527 12.0475 -13.3935 12.0828 -7.18446 TIMING: 8305000 CPU: 21843.8, 0.00262137/step Wall: 21843.8, 0.00262137/step, 1.23423 hours remaining, 211.210938 MB of memory in use. ENERGY: 8305000 609.1123 1774.4321 1873.2492 107.6483 -213021.8705 18192.5715 0.0000 0.0000 34464.2506 -156000.6065 298.3597 -190464.8571 -155905.3770 298.4029 -45.4975 -15.7124 562796.1143 2.4324 2.3714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8305000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8305000 WRITING COORDINATES TO RESTART FILE AT STEP 8305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8306000 -165.01 115.773 -131.338 115.774 -51.1048 -77.8115 -131.338 -77.8125 -77.8829 GPRESSURE: 8306000 -78.6349 141.814 -118.026 148.484 -2.02093 -93.0272 -96.527 -11.6505 -105.827 PRESSAVG: 8306000 9.03396 -4.7227 -4.355 -4.72269 6.55101 -9.23274 -4.35497 -9.23275 -26.8543 GPRESSAVG: 8306000 9.31023 -4.00592 -4.39067 -5.04799 6.8483 -9.07881 -4.06001 -9.63146 -27.2973 TIMING: 8306000 CPU: 21848.4, 0.00455059/step Wall: 21848.4, 0.00455059/step, 2.14131 hours remaining, 211.210938 MB of memory in use. ENERGY: 8306000 632.6951 1899.0931 1842.6402 86.4241 -212669.3156 18040.5820 0.0000 0.0000 34496.9089 -155670.9723 298.6424 -190167.8811 -155573.7061 299.5552 -97.9992 -62.1610 563615.6814 -3.7564 -3.7129 PRESSURE: 8307000 -60.7415 -8.65848 170.018 -8.65865 113.421 -20.9608 170.018 -20.9607 -17.4809 GPRESSURE: 8307000 11.9263 7.97039 222.693 4.66637 151.457 106.759 72.2786 -54.1475 -32.5928 PRESSAVG: 8307000 -13.708 8.62338 -30.7536 8.62335 8.9151 12.6031 -30.7536 12.6031 -4.24277 GPRESSAVG: 8307000 -13.7901 8.60538 -30.5566 8.85143 8.72436 12.2554 -31.2687 12.9783 -4.07566 TIMING: 8307000 CPU: 21851, 0.00259758/step Wall: 21851, 0.00259758/step, 1.22158 hours remaining, 211.210938 MB of memory in use. ENERGY: 8307000 638.5500 1901.9244 1818.1986 112.7530 -212937.0246 18031.4881 0.0000 0.0000 34843.5691 -155590.5414 301.6435 -190434.1104 -155499.6303 299.1751 11.7328 43.5969 563158.9712 -3.0119 -3.0471 PRESSURE: 8308000 -207.162 -40.2679 -136.512 -40.2662 -65.8355 169.766 -136.513 169.764 108.175 GPRESSURE: 8308000 -179.33 -81.718 -207.162 -79.4572 -4.19791 124.705 -150.662 123.723 118.275 PRESSAVG: 8308000 0.981978 -8.60164 29.965 -8.60165 8.74421 6.95448 29.965 6.95446 4.06153 GPRESSAVG: 8308000 1.09901 -8.51099 29.8308 -8.22992 8.81151 6.98153 29.9351 6.71437 3.95253 TIMING: 8308000 CPU: 21853.6, 0.00260587/step Wall: 21853.6, 0.00260587/step, 1.22476 hours remaining, 211.210938 MB of memory in use. ENERGY: 8308000 656.6352 1892.5129 1841.1831 111.3402 -213054.6487 18271.2846 0.0000 0.0000 34715.8262 -155565.8665 300.5376 -190281.6927 -155469.0087 300.2487 -54.9407 -21.7508 562681.9930 4.5959 4.6210 LDB: ============= START OF LOAD BALANCING ============== 21857.7 LDB: ============== END OF LOAD BALANCING =============== 21857.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21857.7 LDB: ============= START OF LOAD BALANCING ============== 21858 LDB: Largest compute 5797 load 0.025591 is 21.3% of average load 0.120361 LDB: Average compute 0.001362 is 1.1% of average load 0.120361 LDB: TIME 21858 LOAD: AVG 0.120361 MAX 0.167566 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 21858 LOAD: AVG 0.120361 MAX 0.167566 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 21858 LOAD: AVG 0.120361 MAX 0.167566 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21858 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21858 PRESSURE: 8309000 -73.7302 57.9772 144.906 57.9783 -115.472 -123.629 144.905 -123.629 -60.9393 GPRESSURE: 8309000 -34.3105 -52.6388 112.307 113.018 -90.298 -237.491 163.673 -91.9737 -21.8383 PRESSAVG: 8309000 11.5758 -6.89009 -24.2735 -6.89005 24.7319 -4.22268 -24.2736 -4.22267 -26.957 GPRESSAVG: 8309000 11.5757 -7.48127 -23.9956 -7.19109 24.774 -4.24227 -24.6229 -4.42132 -26.9061 TIMING: 8309000 CPU: 21856.2, 0.00261511/step Wall: 21856.2, 0.00261511/step, 1.22837 hours remaining, 212.500000 MB of memory in use. ENERGY: 8309000 631.7733 1873.2427 1846.9356 96.7630 -212696.2835 17963.6021 0.0000 0.0000 34500.3816 -155783.5852 298.6725 -190283.9667 -155696.3497 299.5337 -83.3805 -48.8156 560585.8694 3.1169 3.1479 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8310000 WRITING COORDINATES TO RESTART FILE AT STEP 8310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8310000 154.687 -40.7635 20.3712 -40.7637 226.309 -151.342 20.3733 -151.341 57.6701 GPRESSURE: 8310000 244.391 -2.99607 80.6948 -47.9809 230.087 -146.28 13.5372 -154.88 57.7775 PRESSAVG: 8310000 -3.31932 -18.7127 -26.0848 -18.7127 11.3658 -10.089 -26.0848 -10.0889 0.295395 GPRESSAVG: 8310000 -3.20045 -18.8562 -26.4653 -18.11 11.2111 -10.2023 -25.3012 -9.46624 0.232553 TIMING: 8310000 CPU: 21858.8, 0.0026329/step Wall: 21858.8, 0.00263289/step, 1.236 hours remaining, 212.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8310000 605.2734 1812.7225 1851.0094 106.1395 -213234.5979 18418.6205 0.0000 0.0000 34619.8381 -155820.9946 299.7066 -190440.8327 -155731.5877 299.3028 146.2220 177.4184 562531.2388 2.7806 2.7477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8310000 PRESSURE: 8311000 -175.957 24.8598 -45.33 24.8598 -37.1303 -26.6257 -45.3305 -26.6266 -86.1068 GPRESSURE: 8311000 -145.41 -22.6927 -51.2706 17.6232 0.3072 -25.0867 18.9974 -20.5395 -58.6615 PRESSAVG: 8311000 47.0559 -0.666919 17.8852 -0.666903 -9.62016 -30.6565 17.8852 -30.6564 -25.1356 GPRESSAVG: 8311000 47.28 -0.472827 18.0051 -1.22405 -9.90718 -30.6262 18.127 -31.0534 -25.2082 TIMING: 8311000 CPU: 21861.4, 0.00260085/step Wall: 21861.4, 0.00260085/step, 1.22023 hours remaining, 212.570312 MB of memory in use. ENERGY: 8311000 648.0397 1878.1230 1845.2550 102.8583 -212723.0056 18031.1646 0.0000 0.0000 34528.3615 -155689.2036 298.9147 -190217.5651 -155600.2227 299.3387 -99.7315 -67.9216 561921.9993 4.1001 4.0549 PRESSURE: 8312000 -8.71546 -0.135412 -30.8361 -0.136856 10.7148 78.6962 -30.8356 78.6976 6.55769 GPRESSURE: 8312000 41.9821 60.6121 -98.9477 -50.1875 67.4992 89.7866 -38.1613 7.8131 -0.697997 PRESSAVG: 8312000 12.6257 9.16673 -2.34312 9.16668 -8.39963 2.06578 -2.34309 2.06575 -4.31666 GPRESSAVG: 8312000 12.3776 8.96062 -2.74732 9.75895 -8.06904 2.0967 -2.39719 2.03427 -4.27466 TIMING: 8312000 CPU: 21864, 0.00259326/step Wall: 21864, 0.00259326/step, 1.21595 hours remaining, 212.570312 MB of memory in use. ENERGY: 8312000 600.7198 1823.1134 1843.5152 105.7127 -212709.7053 18039.8550 0.0000 0.0000 34744.8862 -155551.9029 300.7891 -190296.7891 -155454.8763 299.4049 2.8523 36.2611 562112.8473 -0.0302 0.0113 LDB: ============= START OF LOAD BALANCING ============== 21868.2 LDB: ============== END OF LOAD BALANCING =============== 21868.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21868.2 LDB: ============= START OF LOAD BALANCING ============== 21868.4 LDB: Largest compute 5797 load 0.025799 is 21.4% of average load 0.120278 LDB: Average compute 0.001362 is 1.1% of average load 0.120278 LDB: TIME 21868.4 LOAD: AVG 0.120278 MAX 0.166189 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 21868.4 LOAD: AVG 0.120278 MAX 0.166189 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 21868.4 LOAD: AVG 0.120278 MAX 0.166189 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: ============== END OF LOAD BALANCING =============== 21868.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21868.4 PRESSURE: 8313000 18.5112 174.841 -39.6874 174.841 8.06163 184.205 -39.6868 184.206 -24.7783 GPRESSURE: 8313000 55.2594 254.687 -76.61 193.345 -1.03032 115.307 35.7127 127.164 51.1673 PRESSAVG: 8313000 -8.04316 -15.2504 9.17613 -15.2504 0.828838 -1.54743 9.17616 -1.54746 -2.99593 GPRESSAVG: 8313000 -8.14317 -15.2327 9.85582 -15.0829 0.979246 -1.46433 9.24726 -1.34895 -2.95468 TIMING: 8313000 CPU: 21866.6, 0.00260534/step Wall: 21866.6, 0.00260534/step, 1.22089 hours remaining, 211.527344 MB of memory in use. ENERGY: 8313000 613.4305 1913.4676 1829.4943 107.2421 -212589.4770 17981.6151 0.0000 0.0000 34531.8813 -155612.3461 298.9452 -190144.2274 -155513.4043 299.7105 0.5982 35.1321 561700.4331 -3.4034 -3.3729 PRESSURE: 8314000 -13.9652 -43.5396 -68.8314 -43.5395 -22.8556 131.368 -68.8315 131.368 43.9688 GPRESSURE: 8314000 86.7196 5.8931 -50.8663 -92.864 -11.3967 127.408 -23.7873 101.707 40.0895 PRESSAVG: 8314000 10.3897 14.9576 -18.3153 14.9576 7.05941 10.6139 -18.3153 10.6138 -13.4133 GPRESSAVG: 8314000 10.5113 15.0988 -18.8197 14.7113 6.79815 10.6127 -18.3914 10.5921 -13.4378 TIMING: 8314000 CPU: 21869.2, 0.00259047/step Wall: 21869.2, 0.00259047/step, 1.2132 hours remaining, 211.800781 MB of memory in use. ENERGY: 8314000 632.9725 1920.4327 1834.4556 120.4920 -212826.0358 18191.3730 0.0000 0.0000 34682.8203 -155443.4897 300.2518 -190126.3100 -155352.6906 299.6738 2.3827 38.4708 562576.0125 1.3453 1.2905 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8315000 WRITING COORDINATES TO RESTART FILE AT STEP 8315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8315000 -66.0611 -52.1118 106.931 -52.1105 -116.586 -167.899 106.932 -167.9 -135.205 GPRESSURE: 8315000 -1.93077 -55.4885 85.7463 -72.9358 -86.0241 -106.818 54.5859 -191.121 -139.358 PRESSAVG: 8315000 24.1445 -7.83373 -12.0431 -7.83373 15.315 4.91177 -12.0431 4.91179 -37.4991 GPRESSAVG: 8315000 24.063 -7.69652 -12.1956 -7.63128 15.603 5.30023 -12.2025 4.8658 -37.5511 TIMING: 8315000 CPU: 21872.1, 0.00282908/step Wall: 21872.1, 0.00282908/step, 1.32417 hours remaining, 211.800781 MB of memory in use. ENERGY: 8315000 666.9322 1926.4539 1842.4543 112.4039 -212646.0606 18037.0130 0.0000 0.0000 34710.8490 -155349.9543 300.4945 -190060.8033 -155254.5741 299.9974 -105.9506 -75.7711 563265.7871 0.6535 0.7050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8315000 WRITING VELOCITIES TO RESTART FILE AT STEP 8315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8316000 -202.667 233.697 -102.375 233.698 -316.655 -7.33696 -102.375 -7.33704 -39.166 GPRESSURE: 8316000 -231.729 216.297 -202.1 198.26 -256.898 44.0859 -9.47229 91.2071 23.6257 PRESSAVG: 8316000 -18.0677 -22.3914 -8.95851 -22.3914 -21.6213 0.931403 -8.95855 0.931375 41.2872 GPRESSAVG: 8316000 -18.2431 -22.9637 -8.81836 -22.3382 -21.2384 0.970829 -8.78012 1.21189 41.3466 TIMING: 8316000 CPU: 21874.7, 0.00260067/step Wall: 21874.7, 0.00260067/step, 1.21653 hours remaining, 211.800781 MB of memory in use. ENERGY: 8316000 651.8569 1941.1102 1837.3687 124.5633 -212225.0116 17640.2130 0.0000 0.0000 34670.3130 -155359.5864 300.1436 -190029.8994 -155261.7751 300.2413 -186.1627 -155.0006 562951.7400 0.5328 0.6217 LDB: ============= START OF LOAD BALANCING ============== 21878.8 LDB: ============== END OF LOAD BALANCING =============== 21878.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21878.8 LDB: ============= START OF LOAD BALANCING ============== 21879.1 LDB: Largest compute 5797 load 0.025842 is 21.5% of average load 0.120321 LDB: Average compute 0.001357 is 1.1% of average load 0.120321 LDB: TIME 21879.1 LOAD: AVG 0.120321 MAX 0.164648 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.879 MB LDB: TIME 21879.1 LOAD: AVG 0.120321 MAX 0.164648 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.082 MB LDB: TIME 21879.1 LOAD: AVG 0.120321 MAX 0.164648 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21879.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21879.1 PRESSURE: 8317000 -76.9692 -44.5633 -162.748 -44.5627 127.847 143.166 -162.747 143.166 110.175 GPRESSURE: 8317000 -96.0182 -22.5091 -180.981 5.25466 215.399 47.6368 -113.029 252.07 123.263 PRESSAVG: 8317000 -4.15123 -32.0774 -9.91093 -32.0774 9.94911 -16.5834 -9.91093 -16.5833 -8.54505 GPRESSAVG: 8317000 -4.11976 -31.6868 -9.73275 -32.1824 9.71447 -16.6037 -9.67495 -17.1069 -8.31922 TIMING: 8317000 CPU: 21877.3, 0.00260852/step Wall: 21877.3, 0.00260852/step, 1.21948 hours remaining, 211.527344 MB of memory in use. ENERGY: 8317000 642.3401 1880.8604 1854.4779 101.6874 -213101.8879 18305.6647 0.0000 0.0000 34730.3202 -155586.5373 300.6631 -190316.8575 -155493.5556 299.6792 53.6842 80.8815 562110.4156 -0.9157 -0.9082 PRESSURE: 8318000 121.323 127.515 11.2474 127.515 -72.0283 -41.7523 11.2474 -41.7517 -100.828 GPRESSURE: 8318000 44.7992 94.8396 -16.7538 154.604 17.1876 -66.3075 -74.6874 -88.4285 -13.0032 PRESSAVG: 8318000 6.0481 -7.06169 5.43948 -7.06171 -19.6986 35.7688 5.43948 35.7689 9.21097 GPRESSAVG: 8318000 6.02442 -7.45718 5.71984 -6.68316 -19.679 35.7102 5.24334 35.6348 9.14772 TIMING: 8318000 CPU: 21879.9, 0.00259074/step Wall: 21879.9, 0.00259074/step, 1.21045 hours remaining, 211.527344 MB of memory in use. ENERGY: 8318000 674.6028 1887.7186 1854.7667 101.0302 -212729.1317 18033.0881 0.0000 0.0000 34671.9762 -155505.9491 300.1580 -190177.9253 -155406.8746 299.4451 -17.1777 16.3279 561774.2700 -1.4798 -1.5023 PRESSURE: 8319000 125.886 107.393 -194.195 107.393 -28.0614 -24.9584 -194.195 -24.958 181.743 GPRESSURE: 8319000 192.476 89.231 -109.813 140.537 29.1361 -2.02883 -216.046 -47.4294 162.293 PRESSAVG: 8319000 -5.61728 31.6126 -1.13752 31.6126 -27.6057 -31.6298 -1.13748 -31.6298 15.7809 GPRESSAVG: 8319000 -5.53754 31.6529 -1.27913 31.4112 -27.7489 -31.6109 -1.04871 -31.0998 15.8434 TIMING: 8319000 CPU: 21882.4, 0.00258555/step Wall: 21882.4, 0.00258555/step, 1.20731 hours remaining, 211.781250 MB of memory in use. ENERGY: 8319000 625.7922 1868.8034 1860.6561 94.2322 -212905.2783 18146.3127 0.0000 0.0000 34675.2671 -155634.2147 300.1865 -190309.4817 -155532.8722 299.5507 93.1893 127.9683 560746.1856 -5.8140 -5.8144 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8320000 WRITING COORDINATES TO RESTART FILE AT STEP 8320000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8320000 119.672 -135.97 -108.844 -135.97 93.722 123.059 -108.844 123.06 118.433 GPRESSURE: 8320000 98.7919 -145.44 -75.3753 -104.823 211.869 118.164 -179.05 80.6914 119.381 PRESSAVG: 8320000 -16.0789 -4.76455 13.916 -4.76455 9.65366 11.6474 13.916 11.6474 17.1391 GPRESSAVG: 8320000 -16.2274 -4.33791 14.076 -5.14429 9.81542 11.3794 13.8723 11.8596 17.0572 TIMING: 8320000 CPU: 21885.1, 0.0026928/step Wall: 21885.1, 0.0026928/step, 1.25664 hours remaining, 211.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8320000 628.4631 1908.3684 1836.7144 112.7390 -213113.6888 18407.7857 0.0000 0.0000 34662.5018 -155557.1163 300.0759 -190219.6181 -155460.8907 299.6965 110.6092 143.3473 562282.7499 3.5713 3.5484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8320000 WRITING VELOCITIES TO RESTART FILE AT STEP 8320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21889.4 LDB: ============== END OF LOAD BALANCING =============== 21889.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21889.4 LDB: ============= START OF LOAD BALANCING ============== 21889.6 LDB: Largest compute 5797 load 0.026411 is 21.9% of average load 0.120364 LDB: Average compute 0.001356 is 1.1% of average load 0.120364 LDB: TIME 21889.6 LOAD: AVG 0.120364 MAX 0.166918 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.777 MB LDB: TIME 21889.6 LOAD: AVG 0.120364 MAX 0.166918 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.98 MB LDB: TIME 21889.6 LOAD: AVG 0.120364 MAX 0.166918 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.98 MB LDB: ============== END OF LOAD BALANCING =============== 21889.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21889.6 PRESSURE: 8321000 -19.5768 165.751 78.1364 165.752 74.5023 102.848 78.1364 102.848 54.5397 GPRESSURE: 8321000 -17.495 192.739 45.402 52.2371 117.84 32.8467 105.21 153.529 101.963 PRESSAVG: 8321000 0.531458 -6.63474 -10.066 -6.63472 -34.4753 23.0257 -10.0659 23.0256 39.379 GPRESSAVG: 8321000 0.932277 -7.34061 -10.4181 -6.31733 -34.7472 23.4215 -9.79383 22.6032 39.3729 TIMING: 8321000 CPU: 21887.8, 0.00269429/step Wall: 21887.8, 0.00269429/step, 1.25659 hours remaining, 212.210938 MB of memory in use. ENERGY: 8321000 631.6567 1894.3676 1800.3347 107.9633 -213127.2871 18169.6318 0.0000 0.0000 34420.5303 -156102.8028 297.9812 -190523.3331 -156015.4374 298.9002 36.4884 67.4360 562600.5113 1.8117 1.8527 PRESSURE: 8322000 -1.91539 36.325 -29.2728 36.3257 161.297 -98.5297 -29.2725 -98.53 -62.5021 GPRESSURE: 8322000 -20.9742 -35.1652 -16.5189 83.3267 216.788 -90.3923 13.921 -107.211 8.20536 PRESSAVG: 8322000 -11.8255 -1.1326 -14.7967 -1.13265 3.50584 -23.8055 -14.7967 -23.8056 7.9568 GPRESSAVG: 8322000 -12.0489 -0.718549 -14.4835 -1.33551 3.49558 -23.7795 -15.3491 -23.6593 8.23037 TIMING: 8322000 CPU: 21890.4, 0.00259361/step Wall: 21890.4, 0.00259361/step, 1.20891 hours remaining, 212.281250 MB of memory in use. ENERGY: 8322000 634.5478 1933.8330 1822.3007 110.9155 -212971.1917 18164.5646 0.0000 0.0000 34428.3028 -155876.7273 298.0485 -190305.0300 -155780.8104 298.8746 32.2932 68.0064 560949.1996 -0.1210 -0.1076 PRESSURE: 8323000 -349.662 63.1825 -6.87138 63.1824 128.114 152.434 -6.87137 152.434 -96.0104 GPRESSURE: 8323000 -318.395 32.4746 -48.9865 63.9413 160.227 198.838 23.8134 165.58 -56.7388 PRESSAVG: 8323000 -14.7302 -17.2023 -13.1662 -17.2023 2.72334 -6.44352 -13.1662 -6.44354 11.5799 GPRESSAVG: 8323000 -14.5032 -17.4029 -13.3767 -16.8196 2.59909 -6.26396 -12.7197 -6.86771 11.2837 TIMING: 8323000 CPU: 21893, 0.00259235/step Wall: 21893, 0.00259235/step, 1.20761 hours remaining, 212.281250 MB of memory in use. ENERGY: 8323000 619.1501 1932.1208 1825.0944 107.2915 -213005.7999 18111.5811 0.0000 0.0000 34490.2598 -155920.3023 298.5848 -190410.5621 -155831.4165 298.7068 -105.8528 -71.6356 561594.8898 -0.1423 -0.2068 PRESSURE: 8324000 -359.771 133.672 -65.0459 133.672 -95.7239 154.222 -65.0462 154.222 -161.256 GPRESSURE: 8324000 -332.908 207.194 -65.5561 102.499 -41.9644 156.7 -112.763 155.7 -133.861 PRESSAVG: 8324000 -46.5275 14.1444 11.5509 14.1444 39.9659 11.4231 11.5509 11.4231 11.2739 GPRESSAVG: 8324000 -46.669 14.9812 11.2145 13.6345 39.9689 10.8202 11.6328 11.8633 11.3086 TIMING: 8324000 CPU: 21895.6, 0.00260028/step Wall: 21895.6, 0.00260028/step, 1.21058 hours remaining, 212.281250 MB of memory in use. ENERGY: 8324000 632.9466 1835.0829 1841.8403 115.4767 -212751.5145 18022.5475 0.0000 0.0000 34351.5874 -155952.0330 297.3843 -190303.6204 -155855.0718 298.4135 -205.5836 -169.5777 564805.8815 1.5708 1.5362 LDB: ============= START OF LOAD BALANCING ============== 21899.8 LDB: ============== END OF LOAD BALANCING =============== 21899.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21899.8 LDB: ============= START OF LOAD BALANCING ============== 21900 LDB: Largest compute 5797 load 0.025396 is 21.1% of average load 0.120272 LDB: Average compute 0.001360 is 1.1% of average load 0.120272 LDB: TIME 21900 LOAD: AVG 0.120272 MAX 0.168721 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.543 MB LDB: TIME 21900 LOAD: AVG 0.120272 MAX 0.168721 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.543 MB LDB: TIME 21900 LOAD: AVG 0.120272 MAX 0.168721 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.543 MB LDB: ============== END OF LOAD BALANCING =============== 21900 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21900 PRESSURE: 8325000 -50.9569 42.2773 213.942 42.2771 -65.8979 73.8231 213.942 73.8249 -87.0907 GPRESSURE: 8325000 -46.8875 73.3671 175.341 -21.6593 -3.11861 -42.9237 246.735 136.379 -35.1727 PRESSAVG: 8325000 26.6924 -7.03257 14.3773 -7.03257 -0.105649 19.9703 14.3773 19.9704 -32.0455 GPRESSAVG: 8325000 26.6858 -7.38673 14.3785 -7.02019 -0.33888 20.2568 14.2007 19.8456 -31.8614 TIMING: 8325000 CPU: 21898.2, 0.00261017/step Wall: 21898.2, 0.00261017/step, 1.21446 hours remaining, 211.449219 MB of memory in use. ENERGY: 8325000 615.2081 1901.8699 1823.8105 101.6358 -213039.0690 18258.0799 0.0000 0.0000 34479.5065 -155858.9583 298.4917 -190338.4648 -155764.1444 298.5120 -67.9818 -28.3929 562853.1400 -1.8196 -1.8382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8325000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8325000 WRITING COORDINATES TO RESTART FILE AT STEP 8325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8326000 -25.5306 -51.1254 -41.1395 -51.1248 -257.815 177.001 -41.1388 177.002 -13.7011 GPRESSURE: 8326000 -41.618 -127.289 9.05527 53.6454 -162.532 133.047 -88.2728 143.009 -4.27063 PRESSAVG: 8326000 -15.8631 -0.0402559 -14.3578 -0.0402501 27.0016 23.4175 -14.3578 23.4175 4.71757 GPRESSAVG: 8326000 -15.8862 -0.146097 -14.0821 0.176355 27.11 23.5567 -14.4332 23.1983 4.86089 TIMING: 8326000 CPU: 21900.8, 0.00263016/step Wall: 21900.8, 0.00263016/step, 1.22302 hours remaining, 211.449219 MB of memory in use. ENERGY: 8326000 623.7074 1883.8086 1842.1204 109.3564 -212468.8198 17977.3956 0.0000 0.0000 34310.8514 -155721.5799 297.0317 -190032.4313 -155621.7944 298.5211 -99.0156 -69.4735 563889.1744 5.2854 5.3616 PRESSURE: 8327000 -147.487 -74.9678 17.8005 -74.9683 -132.859 26.9085 17.8012 26.9084 144.309 GPRESSURE: 8327000 -116.346 -12.6365 -27.8538 -94.2822 -125.038 73.7987 -37.0651 -5.8528 196.634 PRESSAVG: 8327000 -32.527 -29.2865 -16.71 -29.2865 13.1477 20.8194 -16.71 20.8194 32.6606 GPRESSAVG: 8327000 -32.5723 -28.9792 -16.8092 -29.1877 13.3574 21.011 -16.2836 20.6968 32.2604 TIMING: 8327000 CPU: 21903.4, 0.00258587/step Wall: 21903.4, 0.00258587/step, 1.20171 hours remaining, 211.449219 MB of memory in use. ENERGY: 8327000 647.8532 1893.8092 1813.8794 112.7629 -212538.6858 18113.0735 0.0000 0.0000 34472.7428 -155484.5648 298.4332 -189957.3076 -155392.3763 299.7259 -45.3459 -14.9166 562261.5274 4.4271 4.3485 PRESSURE: 8328000 22.2178 -150.72 189.566 -150.721 73.9614 75.2795 189.565 75.2805 218.888 GPRESSURE: 8328000 106.053 -229.16 192.285 -104.773 92.6718 27.5845 210.349 72.9567 222.049 PRESSAVG: 8328000 30.3395 1.33391 18.3134 1.33389 1.54792 -27.9751 18.3134 -27.9751 -16.2924 GPRESSAVG: 8328000 30.5175 1.22274 18.2615 1.50279 1.20506 -27.619 18.3988 -27.7882 -15.991 TIMING: 8328000 CPU: 21906, 0.00258086/step Wall: 21906, 0.00258086/step, 1.19867 hours remaining, 211.449219 MB of memory in use. ENERGY: 8328000 649.1355 1962.1802 1818.5086 104.3610 -213504.7915 18389.4455 0.0000 0.0000 34686.0853 -155895.0755 300.2801 -190581.1608 -155804.4175 299.5474 105.0226 140.2579 561682.1639 5.1983 5.2438 LDB: ============= START OF LOAD BALANCING ============== 21910.2 LDB: ============== END OF LOAD BALANCING =============== 21910.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21910.2 LDB: ============= START OF LOAD BALANCING ============== 21910.4 LDB: Largest compute 5797 load 0.023367 is 19.4% of average load 0.120287 LDB: Average compute 0.001362 is 1.1% of average load 0.120287 LDB: TIME 21910.4 LOAD: AVG 0.120287 MAX 0.168239 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.871 MB LDB: TIME 21910.4 LOAD: AVG 0.120287 MAX 0.168239 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 21910.4 LOAD: AVG 0.120287 MAX 0.168239 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21910.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21910.4 PRESSURE: 8329000 -258.263 24.9632 127.511 24.9619 -38.3666 9.54555 127.513 9.54494 -233.327 GPRESSURE: 8329000 -212.555 -38.2894 52.8091 71.7949 22.4321 20.431 154.743 45.5459 -229.807 PRESSAVG: 8329000 -14.2477 -11.5163 -18.4132 -11.5163 26.8728 1.42185 -18.4133 1.4219 -0.0313004 GPRESSAVG: 8329000 -14.0336 -11.1837 -18.7028 -11.8333 26.9278 1.14295 -18.5965 1.58307 -0.290871 TIMING: 8329000 CPU: 21908.6, 0.00260098/step Wall: 21908.6, 0.00260098/step, 1.20729 hours remaining, 210.246094 MB of memory in use. ENERGY: 8329000 650.5665 1939.0009 1844.8669 108.4387 -212654.2846 17733.6418 0.0000 0.0000 34597.9095 -155779.8604 299.5168 -190377.7699 -155686.7872 298.0677 -176.6522 -139.9766 562817.5725 4.1979 4.2011 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8330000 WRITING COORDINATES TO RESTART FILE AT STEP 8330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8330000 -57.9707 11.0217 -12.2438 11.022 -149.76 -137.765 -12.2431 -137.766 42.7907 GPRESSURE: 8330000 -73.3416 9.11435 -72.2064 21.303 -80.6279 -141.789 16.2513 -160.177 87.115 PRESSAVG: 8330000 -15.3164 15.6344 -7.00285 15.6344 19.1853 -10.7567 -7.00289 -10.7567 -9.20853 GPRESSAVG: 8330000 -15.5058 14.9378 -6.86357 15.9584 19.3792 -10.8696 -7.1291 -10.7779 -8.85743 TIMING: 8330000 CPU: 21911.2, 0.00260974/step Wall: 21911.2, 0.00260974/step, 1.21063 hours remaining, 210.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8330000 656.9127 1919.3931 1838.3918 110.6366 -212690.8332 17994.4506 0.0000 0.0000 34627.3008 -155543.7475 299.7712 -190171.0483 -155443.5149 298.9653 -54.9800 -22.2848 563179.0467 -1.7799 -1.6614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8330000 PRESSURE: 8331000 -267.698 -73.6807 -28.5422 -73.6805 -45.961 10.7904 -28.5425 10.7908 -11.8881 GPRESSURE: 8331000 -221.69 -169.224 -9.3749 -5.04658 31.1888 111.332 21.7751 -56.6873 -43.4726 PRESSAVG: 8331000 -21.1172 9.25933 -4.69414 9.25931 33.93 0.357325 -4.69415 0.357334 -21.2512 GPRESSAVG: 8331000 -21.1326 9.88748 -4.58328 8.98088 33.9108 0.559943 -4.76921 0.661768 -21.1739 TIMING: 8331000 CPU: 21913.8, 0.00259337/step Wall: 21913.8, 0.00259337/step, 1.20232 hours remaining, 210.246094 MB of memory in use. ENERGY: 8331000 642.8339 1906.5106 1850.2691 97.5817 -212614.5567 18075.7696 0.0000 0.0000 34579.3836 -155462.2082 299.3564 -190041.5918 -155370.7239 300.3896 -108.5159 -77.9911 562783.2822 -2.8128 -2.7986 PRESSURE: 8332000 -46.2249 -66.6003 150.35 -66.6007 -107.707 94.4996 150.351 94.499 3.4244 GPRESSURE: 8332000 -16.7837 -27.1175 127.525 -37.7769 -90.4161 21.8328 162.923 105.919 50.83 PRESSAVG: 8332000 -0.807268 -17.4009 7.78529 -17.4008 -2.47361 16.5156 7.78527 16.5155 13.8028 GPRESSAVG: 8332000 -0.873784 -17.709 7.62609 -17.287 -2.30814 16.4336 7.4919 16.2608 13.7595 TIMING: 8332000 CPU: 21916.4, 0.00259342/step Wall: 21916.4, 0.00259342/step, 1.20162 hours remaining, 210.246094 MB of memory in use. ENERGY: 8332000 648.8479 1866.7801 1843.9193 112.5457 -212811.6694 18082.7275 0.0000 0.0000 34539.0222 -155717.8266 299.0070 -190256.8488 -155620.6562 299.5109 -50.1692 -18.7900 562954.9838 3.5073 3.5259 LDB: ============= START OF LOAD BALANCING ============== 21920.6 LDB: ============== END OF LOAD BALANCING =============== 21920.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21920.6 LDB: ============= START OF LOAD BALANCING ============== 21920.8 LDB: Largest compute 5797 load 0.023850 is 19.8% of average load 0.120324 LDB: Average compute 0.001358 is 1.1% of average load 0.120324 LDB: TIME 21920.8 LOAD: AVG 0.120324 MAX 0.16676 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21920.8 LOAD: AVG 0.120324 MAX 0.16676 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 21920.8 LOAD: AVG 0.120324 MAX 0.16676 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 21920.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21920.8 PRESSURE: 8333000 -93.2397 -28.6749 -85.5222 -28.6758 96.0788 53.8032 -85.5221 53.8023 158.48 GPRESSURE: 8333000 -85.8024 -34.2822 -36.8126 -37.206 101.882 102.37 -150.247 20.2594 239.901 PRESSAVG: 8333000 -20.5109 27.2697 -16.2138 27.2697 -2.59013 -18.8798 -16.2138 -18.8798 22.5921 GPRESSAVG: 8333000 -20.5001 27.5566 -16.0433 27.0209 -2.81184 -19.0377 -16.0131 -19.1711 22.7073 TIMING: 8333000 CPU: 21919, 0.00260903/step Wall: 21919, 0.00260903/step, 1.20812 hours remaining, 213.328125 MB of memory in use. ENERGY: 8333000 612.8408 1900.8486 1847.2944 110.4063 -212447.7945 17896.0676 0.0000 0.0000 34517.0568 -155563.2801 298.8168 -190080.3369 -155463.8231 299.3866 53.7729 85.3268 561966.0909 -0.1696 -0.2015 PRESSURE: 8334000 166.27 -36.6202 107.321 -36.62 -234.399 -157.448 107.321 -157.448 61.2131 GPRESSURE: 8334000 143.877 -97.0414 6.74055 -3.54411 -137.966 -131.618 262.26 -137.366 92.8908 PRESSAVG: 8334000 -21.8429 5.77989 5.67915 5.77987 3.95417 -10.3218 5.67916 -10.3218 24.0027 GPRESSAVG: 8334000 -21.3853 5.78705 5.75111 6.25094 3.94985 -10.6996 5.81159 -9.74464 23.6473 TIMING: 8334000 CPU: 21921.6, 0.00259049/step Wall: 21921.6, 0.00259049/step, 1.19882 hours remaining, 213.398438 MB of memory in use. ENERGY: 8334000 633.7476 1899.6921 1839.9979 117.9330 -212773.8809 18218.7165 0.0000 0.0000 34538.0950 -155525.6987 298.9989 -190063.7937 -155431.6951 300.1086 -2.3053 32.9340 563818.3202 2.0380 2.0706 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8335000 WRITING COORDINATES TO RESTART FILE AT STEP 8335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8335000 -110.972 123.251 -26.006 123.252 -342.556 -77.9073 -26.0067 -77.9077 -141.104 GPRESSURE: 8335000 -94.7398 123.168 -14.7212 64.4598 -286.086 -84.2433 -53.6448 -62.2121 -97.0246 PRESSAVG: 8335000 -29.8748 47.7853 25.7144 47.7853 13.7016 -3.01926 25.7144 -3.01926 17.8376 GPRESSAVG: 8335000 -29.9749 47.9573 25.508 47.6089 13.8086 -2.90796 25.6844 -3.53644 17.8434 TIMING: 8335000 CPU: 21924.3, 0.00266315/step Wall: 21924.3, 0.00266315/step, 1.23171 hours remaining, 213.398438 MB of memory in use. ENERGY: 8335000 655.8441 1931.0408 1829.6990 123.4462 -212313.6630 17752.6781 0.0000 0.0000 34502.6666 -155518.2883 298.6922 -190020.9549 -155427.0798 299.8062 -198.2104 -159.2834 561906.6744 0.5548 0.5590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8335000 PRESSURE: 8336000 408.793 -159.115 186.711 -159.115 248.148 205.287 186.71 205.287 72.0818 GPRESSURE: 8336000 462.016 -176.786 169.98 -138.335 214.559 198.167 211.149 210.553 145.493 PRESSAVG: 8336000 28.6634 5.46318 22.2359 5.4632 -38.3715 4.00191 22.2359 4.00191 11.1682 GPRESSAVG: 8336000 28.7265 5.24091 21.9888 5.53132 -38.4645 3.60996 22.3392 4.05991 11.2999 TIMING: 8336000 CPU: 21926.9, 0.00259048/step Wall: 21926.9, 0.00259048/step, 1.19738 hours remaining, 213.398438 MB of memory in use. ENERGY: 8336000 647.2354 1913.8455 1867.8521 102.7044 -213079.6947 18523.8792 0.0000 0.0000 34598.3561 -155425.8219 299.5206 -190024.1780 -155325.7399 300.0252 243.0076 274.0227 561957.9337 0.4867 0.5206 LDB: ============= START OF LOAD BALANCING ============== 21931 LDB: ============== END OF LOAD BALANCING =============== 21931 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21931 LDB: ============= START OF LOAD BALANCING ============== 21931.3 LDB: Largest compute 5797 load 0.023023 is 19.1% of average load 0.120360 LDB: Average compute 0.001358 is 1.1% of average load 0.120360 LDB: TIME 21931.3 LOAD: AVG 0.12036 MAX 0.16812 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 21931.3 LOAD: AVG 0.12036 MAX 0.16812 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 21931.3 LOAD: AVG 0.12036 MAX 0.16812 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: ============== END OF LOAD BALANCING =============== 21931.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21931.3 PRESSURE: 8337000 -58.9491 -56.5833 -132.062 -56.5831 -48.2063 -23.5714 -132.062 -23.5716 -182.658 GPRESSURE: 8337000 -28.0203 -31.054 -64.1408 -118.498 38.7837 -7.69003 -131.21 -44.2523 -206.133 PRESSAVG: 8337000 -3.57198 -12.8188 -18.0798 -12.8188 26.3673 0.897079 -18.0799 0.897068 -17.6261 GPRESSAVG: 8337000 -3.67284 -12.5328 -17.7151 -13.4358 26.5498 1.32723 -18.3206 0.767803 -17.5008 TIMING: 8337000 CPU: 21929.5, 0.0026054/step Wall: 21929.5, 0.0026054/step, 1.20355 hours remaining, 209.519531 MB of memory in use. ENERGY: 8337000 646.4939 1876.7311 1838.2275 113.3516 -212557.6815 18040.4743 0.0000 0.0000 34672.4592 -155369.9439 300.1621 -190042.4031 -155267.1599 299.7963 -96.6045 -65.1231 563426.6089 1.7231 1.7920 PRESSURE: 8338000 135.783 123.047 65.8651 123.047 -31.0045 -87.2344 65.8654 -87.2365 -151.927 GPRESSURE: 8338000 138.178 129.056 57.9733 108.632 12.7796 -120.852 62.4633 -55.6479 -87.9624 PRESSAVG: 8338000 -21.5839 -2.03516 -11.113 -2.03515 10.1732 -18.363 -11.113 -18.363 17.8358 GPRESSAVG: 8338000 -21.4882 -1.98257 -11.1809 -1.28245 10.1281 -18.4659 -11.1996 -17.8437 17.762 TIMING: 8338000 CPU: 21932.1, 0.00259039/step Wall: 21932.1, 0.00259039/step, 1.1959 hours remaining, 209.519531 MB of memory in use. ENERGY: 8338000 628.9055 1838.9248 1834.5167 100.4665 -213060.6238 18253.7076 0.0000 0.0000 34692.8724 -155711.2303 300.3389 -190404.1027 -155615.3214 299.8004 -15.7164 20.9983 561968.4411 2.1417 2.1340 PRESSURE: 8339000 -88.5513 -30.3327 163.72 -30.3333 -59.0135 -89.4154 163.721 -89.4158 -78.4669 GPRESSURE: 8339000 -7.96047 -26.8054 175.165 -57.1146 -55.3062 -180.7 8.11086 -62.7703 -73.9283 PRESSAVG: 8339000 10.6958 26.7233 14.6276 26.7233 -20.4011 -9.34655 14.6276 -9.34658 8.53035 GPRESSAVG: 8339000 10.5271 26.787 14.485 25.9188 -20.4262 -9.42474 14.4422 -9.43651 8.55545 TIMING: 8339000 CPU: 21934.7, 0.00259169/step Wall: 21934.7, 0.00259169/step, 1.19578 hours remaining, 209.519531 MB of memory in use. ENERGY: 8339000 627.0096 1894.5260 1843.0587 101.8406 -213139.6502 18133.0443 0.0000 0.0000 34377.3944 -156162.7766 297.6077 -190540.1710 -156070.8748 298.9780 -75.3439 -45.7316 562774.5187 -0.3917 -0.4479 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8340000 WRITING COORDINATES TO RESTART FILE AT STEP 8340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8340000 -104.043 35.3349 -51.4906 35.3351 -282.482 -80.1167 -51.4905 -80.1174 -70.4147 GPRESSURE: 8340000 -111.118 -2.68387 -45.2345 38.374 -206.825 -132.214 -78.7381 -67.6922 -47.3146 PRESSAVG: 8340000 -20.8025 17.0939 21.3272 17.0939 37.0359 -4.77043 21.3272 -4.77042 -10.8501 GPRESSAVG: 8340000 -21.0493 17.019 21.2098 17.2093 37.2254 -4.4975 21.6779 -5.53005 -10.9061 TIMING: 8340000 CPU: 21937.3, 0.00261356/step Wall: 21937.3, 0.00261356/step, 1.20514 hours remaining, 209.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8340000 621.2657 1879.5952 1808.2203 102.3040 -212763.3787 17827.0022 0.0000 0.0000 34298.2557 -156226.7356 296.9226 -190524.9913 -156133.3425 297.7902 -152.3132 -121.7527 560682.2051 1.7944 1.7567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8340000 WRITING VELOCITIES TO RESTART FILE AT STEP 8340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21941.4 LDB: ============== END OF LOAD BALANCING =============== 21941.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21941.4 LDB: ============= START OF LOAD BALANCING ============== 21941.7 LDB: Largest compute 5797 load 0.023365 is 19.4% of average load 0.120293 LDB: Average compute 0.001363 is 1.1% of average load 0.120293 LDB: TIME 21941.7 LOAD: AVG 0.120293 MAX 0.166964 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.086 MB LDB: TIME 21941.7 LOAD: AVG 0.120293 MAX 0.166964 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: TIME 21941.7 LOAD: AVG 0.120293 MAX 0.166964 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21941.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21941.7 PRESSURE: 8341000 -175.684 -6.71827 134.727 -6.71906 -33.0541 -13.8294 134.727 -13.8297 -51.6123 GPRESSURE: 8341000 -190.099 -28.6269 186.292 -72.468 29.1496 -9.85402 31.8387 67.5584 -12.3801 PRESSAVG: 8341000 -25.0447 17.9414 14.8214 17.9414 -7.65145 -8.81999 14.8214 -8.81999 46.8676 GPRESSAVG: 8341000 -24.9886 18.1136 15.5216 17.6923 -7.7503 -9.17599 14.3893 -8.08293 46.6988 TIMING: 8341000 CPU: 21939.9, 0.00261033/step Wall: 21939.9, 0.00261033/step, 1.20293 hours remaining, 211.109375 MB of memory in use. ENERGY: 8341000 705.8156 1871.2993 1841.9972 108.6320 -213266.8482 18090.3476 0.0000 0.0000 34442.6150 -156206.1415 298.1724 -190648.7566 -156106.1303 297.7666 -86.7835 -57.7766 561142.0095 4.7238 4.6533 PRESSURE: 8342000 -195.173 150.88 -3.74358 150.88 -144.525 184.777 -3.74374 184.778 -328.131 GPRESSURE: 8342000 -154.379 53.8957 3.64613 201.568 -104.623 136.506 -69.1325 228.112 -303.574 PRESSAVG: 8342000 -0.93428 24.5618 -0.921069 24.5618 22.426 -36.8204 -0.92111 -36.8204 -15.8598 GPRESSAVG: 8342000 -0.954279 24.167 -1.643 24.9011 22.2049 -36.9063 -0.588513 -37.2487 -15.6088 TIMING: 8342000 CPU: 21942.5, 0.00259415/step Wall: 21942.5, 0.00259415/step, 1.19475 hours remaining, 211.109375 MB of memory in use. ENERGY: 8342000 648.7794 1888.7643 1849.9807 109.2633 -213283.9100 17986.8068 0.0000 0.0000 34276.5603 -156523.7553 296.7348 -190800.3155 -156427.2490 297.9629 -222.6096 -187.5252 561621.8836 1.8773 1.8806 PRESSURE: 8343000 63.9852 -13.1271 160.105 -13.1259 -179.772 -64.921 160.105 -64.9218 64.4229 GPRESSURE: 8343000 78.6917 -74.1116 128.53 39.091 -109.161 -4.1094 78.9649 -87.0623 88.4092 PRESSAVG: 8343000 -2.3847 51.627 -14.2449 51.6271 9.52653 22.9029 -14.245 22.903 -6.5419 GPRESSAVG: 8343000 -2.16726 52.1192 -13.9742 51.7287 9.767 23.0189 -14.2195 23.2362 -6.78663 TIMING: 8343000 CPU: 21945.1, 0.00259526/step Wall: 21945.1, 0.00259526/step, 1.19454 hours remaining, 211.378906 MB of memory in use. ENERGY: 8343000 615.9927 1849.0426 1805.9993 109.0361 -213399.6628 18317.1553 0.0000 0.0000 34520.8839 -156181.5528 298.8499 -190702.4368 -156087.8303 297.6675 -17.1213 19.3133 562570.4548 0.2000 0.2710 PRESSURE: 8344000 -128.062 -47.2818 76.6817 -47.2806 135.092 23.2732 76.6818 23.2734 -70.5448 GPRESSURE: 8344000 -113.929 -85.0594 97.8859 -78.5734 170.127 116.15 17.2617 -17.2452 -25.3619 PRESSAVG: 8344000 24.8239 15.5689 19.5221 15.5689 -20.6815 -0.849453 19.5222 -0.849385 15.6842 GPRESSAVG: 8344000 24.7736 15.3023 19.4243 15.6621 -21.1428 -1.41848 19.8867 -0.80232 15.8593 TIMING: 8344000 CPU: 21947.7, 0.00259471/step Wall: 21947.7, 0.00259471/step, 1.19357 hours remaining, 211.378906 MB of memory in use. ENERGY: 8344000 660.8562 1841.4943 1806.0752 99.7367 -213056.2624 18124.2039 0.0000 0.0000 34301.3577 -156222.5384 296.9495 -190523.8961 -156133.6473 298.0823 -21.1717 10.2784 560897.3025 6.6088 6.4967 LDB: ============= START OF LOAD BALANCING ============== 21951.8 LDB: ============== END OF LOAD BALANCING =============== 21951.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21951.8 LDB: ============= START OF LOAD BALANCING ============== 21952.1 LDB: Largest compute 5797 load 0.023504 is 19.5% of average load 0.120357 LDB: Average compute 0.001362 is 1.1% of average load 0.120357 LDB: TIME 21952.1 LOAD: AVG 0.120357 MAX 0.169574 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.41 MB LDB: TIME 21952.1 LOAD: AVG 0.120357 MAX 0.169574 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.41 MB LDB: TIME 21952.1 LOAD: AVG 0.120357 MAX 0.169574 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21952.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21952.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8345000 WRITING COORDINATES TO RESTART FILE AT STEP 8345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8345000 -236.886 54.8171 129.556 54.8169 -118.942 -56.4418 129.554 -56.4426 44.4255 GPRESSURE: 8345000 -210.138 122.246 91.4317 26.9031 -39.7676 56.9902 121.628 -142.596 44.6089 PRESSAVG: 8345000 -5.30048 -7.19164 -8.96433 -7.1916 -22.8911 7.23892 -8.96434 7.23894 17.2632 GPRESSAVG: 8345000 -5.20128 -6.9008 -9.22326 -7.35334 -22.813 8.05301 -8.97688 6.87515 17.0387 TIMING: 8345000 CPU: 21951.4, 0.00374982/step Wall: 21951.4, 0.00374982/step, 1.72388 hours remaining, 212.351562 MB of memory in use. ENERGY: 8345000 635.6473 1882.2567 1811.9237 100.2537 -213092.3322 18143.2373 0.0000 0.0000 34448.1087 -156070.9048 298.2199 -190519.0135 -155973.9577 298.4708 -103.8007 -68.4323 561756.5154 -3.6428 -3.6585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8345000 PRESSURE: 8346000 -74.611 -23.1516 75.6867 -23.1522 -273.015 126.147 75.686 126.148 -186.795 GPRESSURE: 8346000 -12.3673 -84.9682 84.6655 0.684988 -310.549 197.424 70.1565 143.827 -121.051 PRESSAVG: 8346000 -3.7505 -1.35365 43.8903 -1.35363 -0.956879 8.33312 43.8903 8.33312 9.18818 GPRESSAVG: 8346000 -3.67107 -1.75208 43.716 -1.33099 -1.01516 8.37262 43.7991 8.47519 9.19559 TIMING: 8346000 CPU: 21954, 0.00258787/step Wall: 21954, 0.00258787/step, 1.18898 hours remaining, 212.351562 MB of memory in use. ENERGY: 8346000 627.2851 1855.7335 1852.7841 105.9067 -212562.7889 17782.5635 0.0000 0.0000 34576.3567 -155762.1593 299.3302 -190338.5160 -155658.2700 298.8707 -178.1405 -147.9891 562214.9140 1.4936 1.5031 PRESSURE: 8347000 -172.251 169.157 110.536 169.157 -26.5659 -93.189 110.536 -93.1888 -153.133 GPRESSURE: 8347000 -103.865 159.731 71.3975 162.521 -33.335 -99.3069 170.001 -55.4761 -114.901 PRESSAVG: 8347000 22.5173 -6.89365 22.3278 -6.89372 23.4964 29.1541 22.3278 29.1541 -35.6572 GPRESSAVG: 8347000 22.5357 -6.62466 22.8915 -7.09119 23.2895 28.9439 21.917 29.667 -35.3732 TIMING: 8347000 CPU: 21956.6, 0.00258109/step Wall: 21956.6, 0.00258109/step, 1.18515 hours remaining, 212.351562 MB of memory in use. ENERGY: 8347000 631.4995 1891.8998 1826.2773 110.0887 -212249.5056 17820.8000 0.0000 0.0000 34513.7536 -155455.1867 298.7882 -189968.9403 -155360.4612 299.0505 -117.3168 -84.0335 562330.7611 3.4522 3.4840 PRESSURE: 8348000 -86.9212 4.13422 66.4226 4.13461 12.508 -71.1932 66.422 -71.1918 -84.0473 GPRESSURE: 8348000 -93.9358 79.4538 119.673 -68.816 30.7676 -81.0917 -21.2794 -39.3437 11.3517 PRESSAVG: 8348000 -0.927615 21.011 2.51129 21.0111 14.8076 -19.4431 2.51131 -19.4431 4.524 GPRESSAVG: 8348000 -1.38602 20.9435 2.2128 21.3561 15.0648 -19.4897 2.72019 -19.327 4.52608 TIMING: 8348000 CPU: 21959.2, 0.00258915/step Wall: 21959.2, 0.00258915/step, 1.18813 hours remaining, 212.351562 MB of memory in use. ENERGY: 8348000 659.9048 1854.6142 1854.0735 106.0205 -212983.9167 18250.4529 0.0000 0.0000 34478.7051 -155780.1457 298.4848 -190258.8508 -155689.5922 299.4364 -52.8202 -17.2722 562268.9574 6.1347 6.0683 LDB: ============= START OF LOAD BALANCING ============== 21963.3 LDB: ============== END OF LOAD BALANCING =============== 21963.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21963.3 LDB: ============= START OF LOAD BALANCING ============== 21963.6 LDB: Largest compute 5797 load 0.024143 is 20.1% of average load 0.120313 LDB: Average compute 0.001359 is 1.1% of average load 0.120313 LDB: TIME 21963.6 LOAD: AVG 0.120313 MAX 0.169312 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.41 MB LDB: TIME 21963.6 LOAD: AVG 0.120313 MAX 0.169312 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.41 MB LDB: TIME 21963.6 LOAD: AVG 0.120313 MAX 0.169312 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21963.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21963.6 PRESSURE: 8349000 111.679 -28.3898 123.715 -28.3909 78.6955 18.4549 123.716 18.4554 -35.4954 GPRESSURE: 8349000 133.74 -115.021 125.733 -29.9312 138.654 7.29744 93.6914 -20.4074 -13.7663 PRESSAVG: 8349000 -3.8931 18.0328 15.5394 18.0328 -5.21995 -24.1056 15.5394 -24.1057 19.4735 GPRESSAVG: 8349000 -3.7509 17.6468 14.8967 18.0438 -5.05129 -24.0681 16.4451 -23.9299 19.3847 TIMING: 8349000 CPU: 21961.8, 0.00260871/step Wall: 21961.8, 0.00260871/step, 1.19638 hours remaining, 211.894531 MB of memory in use. ENERGY: 8349000 635.9150 1904.6031 1824.3832 91.9868 -213089.2364 18055.3199 0.0000 0.0000 34539.8692 -156037.1592 299.0143 -190577.0284 -155943.9005 299.0836 51.6263 86.2091 560498.0394 3.4535 3.5275 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8350000 WRITING COORDINATES TO RESTART FILE AT STEP 8350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8350000 -98.5452 19.751 7.50665 19.7509 -96.15 -15.2433 7.50586 -15.2434 -250.35 GPRESSURE: 8350000 -8.82205 70.2702 78.086 -18.6615 -115.507 50.3888 -17.5383 -164.921 -225.436 PRESSAVG: 8350000 -17.1342 4.59608 7.56556 4.59605 7.80196 5.07392 7.5656 5.07393 7.26945 GPRESSAVG: 8350000 -16.5885 4.8042 7.75509 4.19991 7.81068 5.23437 6.62439 4.87436 7.03988 TIMING: 8350000 CPU: 21964.4, 0.00265569/step Wall: 21964.4, 0.00265569/step, 1.21719 hours remaining, 212.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8350000 626.4450 1898.2335 1825.0937 114.9101 -212975.5522 17998.0513 0.0000 0.0000 34648.1863 -155864.6322 299.9520 -190512.8185 -155772.2959 298.1424 -148.3484 -116.5884 563604.1318 -0.6876 -0.5793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8350000 PRESSURE: 8351000 -31.6643 16.4316 -58.8092 16.431 101.392 -33.7226 -58.8084 -33.7226 -142.415 GPRESSURE: 8351000 26.2431 2.28906 -179.289 -44.9205 121.393 -51.8789 62.0509 -65.0682 -115.95 PRESSAVG: 8351000 11.7811 -7.87758 -35.9833 -7.8776 34.9625 16.8574 -35.9833 16.8574 -22.4863 GPRESSAVG: 8351000 11.359 -8.23808 -36.2323 -7.8198 34.9825 16.8084 -35.8579 16.7012 -22.3004 TIMING: 8351000 CPU: 21967, 0.00259419/step Wall: 21967, 0.00259419/step, 1.18828 hours remaining, 212.089844 MB of memory in use. ENERGY: 8351000 647.3082 1881.0644 1815.6141 124.7304 -213114.7993 18182.6747 0.0000 0.0000 34923.9135 -155539.4941 302.3390 -190463.4076 -155449.2886 299.6574 -24.2292 10.5621 562639.9086 8.0858 8.0137 PRESSURE: 8352000 -258.309 -15.1654 19.9672 -15.1653 152.033 -37.7465 19.969 -37.7463 -122.355 GPRESSURE: 8352000 -227.939 -58.9496 -11.6465 -52.2746 133.853 -13.8866 22.5418 -67.5135 -35.001 PRESSAVG: 8352000 -10.6906 27.1037 -7.7996 27.1036 36.735 1.68395 -7.79957 1.68389 -8.27752 GPRESSAVG: 8352000 -10.6967 27.3762 -7.24988 27.0763 36.8808 1.91048 -8.12423 2.04722 -8.5599 TIMING: 8352000 CPU: 21969.6, 0.00258526/step Wall: 21969.6, 0.00258526/step, 1.18347 hours remaining, 212.089844 MB of memory in use. ENERGY: 8352000 642.9600 1878.3610 1834.0389 122.6343 -212879.9505 18117.5273 0.0000 0.0000 34403.4667 -155880.9624 297.8335 -190284.4291 -155799.6067 299.5365 -76.2103 -43.0289 563370.2334 5.9223 5.8747 LDB: ============= START OF LOAD BALANCING ============== 21973.8 LDB: ============== END OF LOAD BALANCING =============== 21973.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21973.8 LDB: ============= START OF LOAD BALANCING ============== 21974 LDB: Largest compute 5797 load 0.022673 is 18.8% of average load 0.120292 LDB: Average compute 0.001355 is 1.1% of average load 0.120292 LDB: TIME 21974 LOAD: AVG 0.120292 MAX 0.169975 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 21974 LOAD: AVG 0.120292 MAX 0.169975 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: TIME 21974 LOAD: AVG 0.120292 MAX 0.169975 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: ============== END OF LOAD BALANCING =============== 21974 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21974 PRESSURE: 8353000 32.8051 53.9163 93.145 53.9168 28.5275 -104.493 93.1444 -104.493 -98.6624 GPRESSURE: 8353000 69.9466 61.463 32.5632 61.944 40.4439 -185.721 101.772 -111.67 -51.2761 PRESSAVG: 8353000 -35.5624 -28.2692 9.95788 -28.2692 68.9527 -1.23764 9.95787 -1.2377 -21.918 GPRESSAVG: 8353000 -35.4371 -28.2491 9.27105 -27.9595 68.7445 -1.64528 10.8 -1.15233 -21.5802 TIMING: 8353000 CPU: 21972.2, 0.00260138/step Wall: 21972.2, 0.00260138/step, 1.19013 hours remaining, 213.714844 MB of memory in use. ENERGY: 8353000 604.7498 1840.9741 1816.8939 114.9928 -212646.2942 18115.3185 0.0000 0.0000 34683.2083 -155470.1568 300.2552 -190153.3651 -155377.1633 299.4257 -12.4433 19.7048 562541.5943 3.8241 3.9091 PRESSURE: 8354000 69.9782 -1.57231 -29.7291 -1.57264 -72.3055 1.47426 -29.7288 1.47508 -7.52807 GPRESSURE: 8354000 95.599 -59.9602 -50.1511 -35.1932 14.2297 -35.7228 -3.29847 -15.4675 -0.409504 PRESSAVG: 8354000 -10.2072 32.8922 -10.5977 32.8923 -3.60329 -18.2297 -10.5977 -18.2297 20.6463 GPRESSAVG: 8354000 -10.5556 32.8839 -10.6828 32.3288 -3.57001 -17.9141 -11.0232 -18.6172 20.6826 TIMING: 8354000 CPU: 21974.8, 0.00258733/step Wall: 21974.8, 0.00258733/step, 1.18298 hours remaining, 213.714844 MB of memory in use. ENERGY: 8354000 638.6269 1908.3008 1842.9185 96.0904 -212331.9731 18026.3257 0.0000 0.0000 34353.9490 -155465.7618 297.4048 -189819.7108 -155375.8555 299.4011 -3.2851 36.4731 562801.7914 2.2786 2.1857 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8355000 WRITING COORDINATES TO RESTART FILE AT STEP 8355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8355000 -15.6653 71.1592 -33.5586 71.1581 -57.8186 -163.27 -33.5586 -163.271 -45.1135 GPRESSURE: 8355000 -26.748 50.1578 -44.6286 56.2866 -38.0505 -182.429 -85.8894 -83.4899 39.3161 PRESSAVG: 8355000 13.4806 -9.75565 3.26603 -9.75566 -5.92934 -1.92355 3.26604 -1.92352 -1.01151 GPRESSAVG: 8355000 13.2845 -9.93222 3.54595 -9.42656 -6.00337 -1.40804 2.84538 -1.817 -1.07404 TIMING: 8355000 CPU: 21977.5, 0.0026535/step Wall: 21977.5, 0.0026535/step, 1.2125 hours remaining, 213.839844 MB of memory in use. ENERGY: 8355000 689.8620 1899.0341 1826.8043 117.1310 -212775.3445 18117.9074 0.0000 0.0000 34630.7122 -155493.8934 299.8007 -190124.6057 -155394.2432 300.1042 -39.5325 -8.4941 561392.9852 2.1799 2.0690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8355000 PRESSURE: 8356000 -315.523 -36.2759 -141.986 -36.2757 -23.8476 23.3551 -141.984 23.3564 -150.337 GPRESSURE: 8356000 -335.588 -53.0168 -111.413 -34.7746 83.9422 -5.95821 -145.652 80.5229 -146.587 PRESSAVG: 8356000 -10.2923 -13.6236 -20.5623 -13.6236 -5.89925 -6.73257 -20.5623 -6.73249 14.6816 GPRESSAVG: 8356000 -10.2333 -13.3927 -20.351 -13.8339 -5.83455 -6.66279 -20.5307 -6.72303 14.699 TIMING: 8356000 CPU: 21980.1, 0.00259692/step Wall: 21980.1, 0.00259692/step, 1.18593 hours remaining, 213.839844 MB of memory in use. ENERGY: 8356000 669.8534 1869.3598 1816.0612 108.7097 -212512.0777 17843.2296 0.0000 0.0000 34668.0366 -155536.8275 300.1239 -190204.8641 -155442.9002 299.7475 -163.2359 -132.7441 561961.7654 -0.5033 -0.4563 LDB: ============= START OF LOAD BALANCING ============== 21984.2 LDB: ============== END OF LOAD BALANCING =============== 21984.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21984.2 LDB: ============= START OF LOAD BALANCING ============== 21984.5 LDB: Largest compute 5797 load 0.024263 is 20.2% of average load 0.120378 LDB: Average compute 0.001357 is 1.1% of average load 0.120378 LDB: TIME 21984.5 LOAD: AVG 0.120378 MAX 0.167896 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.812 MB LDB: TIME 21984.5 LOAD: AVG 0.120378 MAX 0.167896 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: TIME 21984.5 LOAD: AVG 0.120378 MAX 0.167896 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: ============== END OF LOAD BALANCING =============== 21984.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21984.5 PRESSURE: 8357000 51.4808 44.5725 -17.0929 44.5732 248.63 -34.2709 -17.0935 -34.2718 -158.324 GPRESSURE: 8357000 111.998 42.2441 35.8594 37.6806 246.678 -53.8871 -75.7674 50.5367 -115.627 PRESSAVG: 8357000 -7.12019 1.11767 -0.541418 1.11771 10.0512 -40.4596 -0.541385 -40.4596 4.14149 GPRESSAVG: 8357000 -7.01733 0.726978 -0.338658 1.38632 9.98803 -40.9298 -0.433738 -40.1052 4.03102 TIMING: 8357000 CPU: 21982.7, 0.0026075/step Wall: 21982.7, 0.0026075/step, 1.19004 hours remaining, 211.769531 MB of memory in use. ENERGY: 8357000 633.4960 1860.3033 1866.3911 96.9877 -212749.3771 18224.1627 0.0000 0.0000 34576.8408 -155491.1956 299.3344 -190068.0364 -155401.5055 299.6436 47.2623 81.0163 561972.0751 2.3575 2.3339 PRESSURE: 8358000 0.622108 53.6225 -69.2553 53.6232 -74.9411 -35.8076 -69.2549 -35.8074 291.625 GPRESSURE: 8358000 70.161 35.7753 -137.937 23.3161 -98.7703 -58.2681 3.43136 10.4337 344.487 PRESSAVG: 8358000 15.9869 -8.53201 7.40728 -8.532 25.8023 8.13718 7.4073 8.13709 -51.4926 GPRESSAVG: 8358000 15.8759 -8.54253 6.98812 -8.58146 26.1634 7.99031 7.71873 8.62934 -51.4903 TIMING: 8358000 CPU: 21985.2, 0.00258664/step Wall: 21985.2, 0.00258664/step, 1.1798 hours remaining, 211.972656 MB of memory in use. ENERGY: 8358000 607.0058 1863.5685 1851.7424 108.4925 -212633.3269 18238.7364 0.0000 0.0000 34800.1247 -155163.6565 301.2674 -189963.7813 -155064.6165 299.9250 72.4354 105.2927 561615.0904 -3.2345 -3.1503 PRESSURE: 8359000 35.2664 120.382 115.039 120.382 -35.9233 109.983 115.04 109.983 116.479 GPRESSURE: 8359000 16.2899 176.151 145.901 172.097 38.0646 114.122 28.7596 140.638 168.9 PRESSAVG: 8359000 26.1887 -14.2563 15.9675 -14.2563 -5.78971 18.1305 15.9675 18.1305 -19.8716 GPRESSAVG: 8359000 26.3572 -13.9743 16.5092 -14.2053 -5.99442 18.3548 15.8905 17.6343 -19.9235 TIMING: 8359000 CPU: 21987.8, 0.00258645/step Wall: 21987.8, 0.00258645/step, 1.17899 hours remaining, 211.972656 MB of memory in use. ENERGY: 8359000 620.0467 1758.2687 1820.0868 113.0473 -212693.1439 18326.1145 0.0000 0.0000 34874.1139 -155181.4659 301.9079 -190055.5798 -155084.7118 300.3773 38.6074 74.4182 563841.1591 0.1758 0.1464 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8360000 WRITING COORDINATES TO RESTART FILE AT STEP 8360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8360000 -120.943 -69.6565 -58.1538 -69.6557 -334.802 -66.5962 -58.1536 -66.5959 -197.528 GPRESSURE: 8360000 -126.827 -87.2145 25.1864 -44.992 -284.71 -81.2564 -19.2525 -79.1872 -113.177 PRESSAVG: 8360000 -6.52622 -26.5651 -6.43852 -26.5651 -30.5482 -16.6718 -6.4385 -16.6718 19.3776 GPRESSAVG: 8360000 -6.63712 -26.8709 -6.7243 -26.2795 -30.5089 -16.185 -6.48411 -16.9333 19.4718 TIMING: 8360000 CPU: 21990.5, 0.00268955/step Wall: 21990.5, 0.00268955/step, 1.22524 hours remaining, 212.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8360000 642.7782 1862.0459 1828.9846 102.1459 -212327.5635 17810.8220 0.0000 0.0000 34670.4679 -155410.3189 300.1449 -190080.7868 -155321.2366 300.2624 -217.7580 -174.9045 563581.0971 -5.8989 -5.8914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8360000 WRITING VELOCITIES TO RESTART FILE AT STEP 8360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21994.7 LDB: ============== END OF LOAD BALANCING =============== 21994.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21994.7 LDB: ============= START OF LOAD BALANCING ============== 21994.9 LDB: Largest compute 5797 load 0.023454 is 19.5% of average load 0.120383 LDB: Average compute 0.001358 is 1.1% of average load 0.120383 LDB: TIME 21994.9 LOAD: AVG 0.120383 MAX 0.166467 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 21994.9 LOAD: AVG 0.120383 MAX 0.166467 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 21994.9 LOAD: AVG 0.120383 MAX 0.166467 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: ============== END OF LOAD BALANCING =============== 21994.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21994.9 PRESSURE: 8361000 -27.9019 -123.405 -72.1357 -123.405 -74.2413 33.662 -72.1364 33.6623 -15.566 GPRESSURE: 8361000 33.578 -169.667 -117.89 -144.565 -78.9631 13.3861 -22.6744 -15.6141 36.9661 PRESSAVG: 8361000 -13.5154 1.35509 -13.5574 1.35514 10.2792 12.6204 -13.5574 12.6205 -1.98216 GPRESSAVG: 8361000 -13.3083 1.28779 -13.6592 0.859507 10.0719 12.5128 -13.3667 12.4285 -1.85957 TIMING: 8361000 CPU: 21993.1, 0.00260548/step Wall: 21993.1, 0.00260548/step, 1.18622 hours remaining, 211.015625 MB of memory in use. ENERGY: 8361000 659.9825 1919.9752 1811.2484 97.6543 -212514.3657 18080.0421 0.0000 0.0000 34420.3201 -155525.1432 297.9794 -189945.4633 -155431.8840 299.8909 -39.2364 -2.8063 562349.9525 -1.7394 -1.6987 PRESSURE: 8362000 -263.181 68.5718 -37.0712 68.5722 -168.206 -56.1631 -37.0714 -56.1614 -294.313 GPRESSURE: 8362000 -275.524 -10.0037 -12.1998 128.344 -106.603 -86.0049 -61.5045 -92.4213 -248.793 PRESSAVG: 8362000 -14.126 29.4263 -20.3559 29.4263 -30.5363 17.2692 -20.3559 17.2691 35.2744 GPRESSAVG: 8362000 -14.073 29.5914 -20.2249 29.6465 -30.5278 16.7859 -20.6431 17.8179 35.3061 TIMING: 8362000 CPU: 21995.7, 0.00258687/step Wall: 21995.7, 0.00258687/step, 1.17702 hours remaining, 211.015625 MB of memory in use. ENERGY: 8362000 651.9980 1946.7402 1838.1546 109.0520 -212973.4459 18023.8601 0.0000 0.0000 34829.6574 -155573.9836 301.5230 -190403.6410 -155475.0253 299.8341 -241.9000 -210.3065 563105.7326 -3.1293 -3.0982 PRESSURE: 8363000 307.065 -187.5 -48.8101 -187.499 7.36307 -21.0737 -48.8099 -21.073 56.7378 GPRESSURE: 8363000 321.644 -159.405 -54.6378 -165.514 14.7073 -52.4323 -61.0355 -39.6023 141.834 PRESSAVG: 8363000 -31.977 -25.7717 13.7581 -25.7717 -21.4895 -41.7987 13.7581 -41.7987 49.6194 GPRESSAVG: 8363000 -32.2979 -25.5518 13.5936 -25.8589 -21.0744 -41.3672 14.1191 -42.0173 49.5892 TIMING: 8363000 CPU: 21998.3, 0.00259033/step Wall: 21998.3, 0.00259033/step, 1.17788 hours remaining, 211.015625 MB of memory in use. ENERGY: 8363000 635.1160 1874.9700 1859.8797 99.7423 -212995.1102 18375.1381 0.0000 0.0000 34748.4701 -155401.7941 300.8202 -190150.2642 -155313.8857 300.2166 123.7220 159.3952 562375.2873 -1.2824 -1.2610 PRESSURE: 8364000 62.7671 -95.9923 57.6109 -95.9918 190.424 -126.419 57.6115 -126.418 590.993 GPRESSURE: 8364000 159.245 -164.876 121.722 -88.6605 235.162 -99.5897 38.3138 -77.5529 557.681 PRESSAVG: 8364000 43.6132 -17.0196 15.6635 -17.0196 -51.9802 10.5061 15.6635 10.5061 8.93855 GPRESSAVG: 8364000 43.5408 -16.9131 15.3548 -17.1488 -51.761 10.3238 15.9354 10.8078 8.84755 TIMING: 8364000 CPU: 22000.9, 0.00259679/step Wall: 22000.9, 0.00259679/step, 1.1801 hours remaining, 211.015625 MB of memory in use. ENERGY: 8364000 646.6209 1940.5430 1866.0095 110.9344 -213552.8805 18666.3603 0.0000 0.0000 34584.4242 -155737.9882 299.4000 -190322.4124 -155644.7893 299.5255 281.3946 317.3627 561299.3051 0.1905 0.2091 LDB: ============= START OF LOAD BALANCING ============== 22005 LDB: ============== END OF LOAD BALANCING =============== 22005 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22005 LDB: ============= START OF LOAD BALANCING ============== 22005.3 LDB: Largest compute 5797 load 0.023958 is 19.9% of average load 0.120284 LDB: Average compute 0.001355 is 1.1% of average load 0.120284 LDB: TIME 22005.3 LOAD: AVG 0.120284 MAX 0.168124 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 22005.3 LOAD: AVG 0.120284 MAX 0.168124 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 22005.3 LOAD: AVG 0.120284 MAX 0.168124 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 22005.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22005.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8365000 WRITING COORDINATES TO RESTART FILE AT STEP 8365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8365000 -65.7516 134.693 -9.68999 134.692 -72.3837 52.5742 -9.68949 52.5747 -189.81 GPRESSURE: 8365000 -35.1457 117.694 27.0266 146.998 -46.5826 52.5721 19.7786 -7.48156 -158.022 PRESSAVG: 8365000 -13.3449 4.96532 -3.06757 4.96532 9.24732 -3.18817 -3.06756 -3.18817 7.45067 GPRESSAVG: 8365000 -13.0614 5.15059 -2.76786 4.78637 9.06083 -3.28224 -3.30337 -3.21994 7.52769 TIMING: 8365000 CPU: 22003.7, 0.00278763/step Wall: 22003.7, 0.00278763/step, 1.26605 hours remaining, 211.730469 MB of memory in use. ENERGY: 8365000 644.7168 1843.7288 1837.8769 122.9298 -213104.0297 18017.9495 0.0000 0.0000 34413.2390 -156223.5889 297.9181 -190636.8278 -156132.6649 298.5445 -109.3152 -79.9169 560857.4832 1.1177 1.1757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8365000 PRESSURE: 8366000 12.7499 35.5469 -28.4976 35.5466 -39.6221 -60.6674 -28.497 -60.6678 24.1731 GPRESSURE: 8366000 67.6465 32.106 17.7483 -43.7509 -23.2365 -151.636 2.29034 -104.912 50.1466 PRESSAVG: 8366000 8.84093 4.28778 31.4814 4.28779 -17.9493 -8.1873 31.4814 -8.18733 9.22903 GPRESSAVG: 8366000 8.87825 4.10683 31.7939 4.45812 -17.9502 -8.56583 31.0878 -8.14902 9.20601 TIMING: 8366000 CPU: 22006.3, 0.0025883/step Wall: 22006.3, 0.0025883/step, 1.1748 hours remaining, 211.730469 MB of memory in use. ENERGY: 8366000 645.9614 1888.6172 1859.9611 109.4895 -213369.5223 18280.9422 0.0000 0.0000 34568.6602 -156015.8907 299.2635 -190584.5509 -155924.3675 298.4137 -0.8997 31.5189 561527.5889 0.0402 0.0447 PRESSURE: 8367000 -23.2497 47.7386 97.8644 47.7384 -359.066 74.7399 97.8644 74.743 -73.6876 GPRESSURE: 8367000 -16.5033 40.6647 123.069 150.293 -328.553 56.2392 86.1204 39.8095 -21.0785 PRESSAVG: 8367000 -12.6514 20.455 12.0028 20.455 -4.0245 4.41675 12.0028 4.41679 31.3031 GPRESSAVG: 8367000 -12.4487 20.3585 11.3461 20.5385 -4.32977 4.94292 11.9123 4.31242 31.5014 TIMING: 8367000 CPU: 22008.9, 0.0025913/step Wall: 22008.9, 0.0025913/step, 1.17544 hours remaining, 212.003906 MB of memory in use. ENERGY: 8367000 634.6103 1883.4760 1829.7752 114.2831 -212484.4971 17875.5206 0.0000 0.0000 34582.7329 -155564.0989 299.3854 -190146.8318 -155470.7023 299.1356 -152.0012 -122.0448 562357.7133 4.8758 4.9076 PRESSURE: 8368000 -12.8706 -49.6938 -116.292 -49.6945 81.0731 -113.97 -116.292 -113.97 -215.897 GPRESSURE: 8368000 -3.51655 -88.659 -126.986 -48.8981 105.197 -35.7911 -113.335 -173.515 -151.541 PRESSAVG: 8368000 23.4212 30.6155 -14.076 30.6155 -3.27138 -14.9431 -14.076 -14.943 -3.46302 GPRESSAVG: 8368000 23.4547 30.6027 -13.723 30.801 -3.15262 -15.2381 -13.9867 -14.9625 -3.69472 TIMING: 8368000 CPU: 22011.5, 0.0025862/step Wall: 22011.5, 0.0025862/step, 1.17241 hours remaining, 212.003906 MB of memory in use. ENERGY: 8368000 689.5776 1915.0568 1835.1124 109.6667 -213126.6864 18227.5082 0.0000 0.0000 34665.8234 -155683.9413 300.1047 -190349.7647 -155589.9158 299.8179 -49.2316 -16.6203 562061.2008 5.5623 5.5358 LDB: ============= START OF LOAD BALANCING ============== 22015.6 LDB: ============== END OF LOAD BALANCING =============== 22015.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22015.6 LDB: ============= START OF LOAD BALANCING ============== 22015.9 LDB: Largest compute 5797 load 0.022533 is 18.7% of average load 0.120411 LDB: Average compute 0.001355 is 1.1% of average load 0.120411 LDB: TIME 22015.9 LOAD: AVG 0.120411 MAX 0.166479 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.273 MB LDB: TIME 22015.9 LOAD: AVG 0.120411 MAX 0.166479 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 22015.9 LOAD: AVG 0.120411 MAX 0.166479 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: ============== END OF LOAD BALANCING =============== 22015.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22015.9 PRESSURE: 8369000 -122.602 39.1345 -49.9279 39.1342 -114.469 27.2736 -49.9274 27.2739 193.683 GPRESSURE: 8369000 -34.3948 10.7356 60.9808 4.50204 -115.446 56.6383 -137.838 39.132 221.246 PRESSAVG: 8369000 -10.6249 -0.329702 16.652 -0.329709 -1.78034 20.5943 16.6519 20.5944 15.7052 GPRESSAVG: 8369000 -10.9584 -0.547163 16.5036 -0.298197 -1.64024 20.9401 16.3975 20.2809 15.6686 TIMING: 8369000 CPU: 22014.1, 0.00261188/step Wall: 22014.1, 0.00261188/step, 1.18333 hours remaining, 211.722656 MB of memory in use. ENERGY: 8369000 630.3711 1869.6794 1825.1370 110.1394 -212992.0411 18041.8674 0.0000 0.0000 34749.0435 -155765.8034 300.8251 -190514.8469 -155666.2801 298.8612 -14.4630 23.8018 561667.3877 1.1000 1.0233 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8370000 WRITING COORDINATES TO RESTART FILE AT STEP 8370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8370000 -240.445 -107.657 69.4364 -107.658 152.593 -36.2822 69.4371 -36.2824 -337.415 GPRESSURE: 8370000 -213.924 -59.2364 167.769 -193.712 116.717 -55.4609 36.1255 -43.5784 -232.041 PRESSAVG: 8370000 -0.119392 7.86094 17.1845 7.86093 15.0434 -7.32923 17.1845 -7.32917 -27.4898 GPRESSAVG: 8370000 -0.252909 8.08143 17.0215 7.77498 14.7573 -7.45078 17.2759 -7.04545 -27.1191 TIMING: 8370000 CPU: 22016.7, 0.00261835/step Wall: 22016.7, 0.00261835/step, 1.18553 hours remaining, 211.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8370000 644.9283 1888.2577 1838.0812 108.1344 -212936.6102 18092.0078 0.0000 0.0000 34643.8511 -155721.3498 299.9145 -190365.2009 -155624.8039 298.7428 -141.7559 -109.7495 562276.6332 -4.1886 -4.2049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8370000 WRITING VELOCITIES TO RESTART FILE AT STEP 8370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8371000 5.44708 274.32 -34.2884 274.319 -398.584 -77.5753 -34.2892 -77.5756 -245.446 GPRESSURE: 8371000 11.3477 303.538 -87.0553 196.876 -372.413 -123.702 1.67393 -41.7753 -179.617 PRESSAVG: 8371000 -26.703 -23.8688 -4.4415 -23.8688 56.1337 20.3749 -4.44152 20.3749 -19.2868 GPRESSAVG: 8371000 -26.6162 -24.6836 -4.0721 -23.417 56.0269 20.3684 -4.90956 20.3108 -19.132 TIMING: 8371000 CPU: 22019.3, 0.00260362/step Wall: 22019.3, 0.00260362/step, 1.17814 hours remaining, 211.722656 MB of memory in use. ENERGY: 8371000 613.3376 1908.9167 1829.7475 106.3113 -212657.7291 17857.0645 0.0000 0.0000 34150.0297 -156192.3218 295.6394 -190342.3515 -156088.9703 298.9947 -212.8611 -180.2276 561821.4460 3.3813 3.4262 PRESSURE: 8372000 144.857 61.988 -0.617224 61.9895 212.06 -63.4236 -0.617785 -63.4239 -81.5852 GPRESSURE: 8372000 104.606 49.4566 -81.1439 47.3567 326.326 -55.888 -38.4898 -83.1498 -57.3634 PRESSAVG: 8372000 -3.45099 -1.0433 -8.36016 -1.04327 -10.0431 -15.1061 -8.36017 -15.1062 14.2171 GPRESSAVG: 8372000 -3.42108 -0.518476 -8.60239 -1.6362 -9.88956 -15.4358 -7.88784 -14.7331 14.0516 TIMING: 8372000 CPU: 22021.9, 0.00258832/step Wall: 22021.9, 0.00258832/step, 1.1705 hours remaining, 211.722656 MB of memory in use. ENERGY: 8372000 682.4637 1879.1722 1840.5163 116.2536 -213481.3321 18513.7259 0.0000 0.0000 34433.4084 -156015.7920 298.0927 -190449.2004 -155922.3582 297.9509 91.7770 124.5228 561260.6213 0.2410 0.2470 LDB: ============= START OF LOAD BALANCING ============== 22026 LDB: ============== END OF LOAD BALANCING =============== 22026 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22026 LDB: ============= START OF LOAD BALANCING ============== 22026.3 LDB: Largest compute 5797 load 0.024502 is 20.4% of average load 0.120385 LDB: Average compute 0.001361 is 1.1% of average load 0.120385 LDB: TIME 22026.3 LOAD: AVG 0.120385 MAX 0.16953 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.031 MB LDB: TIME 22026.3 LOAD: AVG 0.120385 MAX 0.16953 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 22026.3 LOAD: AVG 0.120385 MAX 0.16953 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22026.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22026.3 PRESSURE: 8373000 73.2744 -162.989 -15.997 -162.99 -238.891 -180.751 -15.9972 -180.751 -191.084 GPRESSURE: 8373000 113.513 -130.103 122.82 -190.496 -206.153 -174.181 -35.2124 -163.276 -159.221 PRESSAVG: 8373000 55.606 18.3678 -2.05591 18.3679 -47.7921 -24.063 -2.05586 -24.063 11.8096 GPRESSAVG: 8373000 55.7221 18.6561 -2.08983 18.509 -47.7849 -24.1364 -1.75988 -23.8094 11.7975 TIMING: 8373000 CPU: 22024.5, 0.00260629/step Wall: 22024.5, 0.00260629/step, 1.1779 hours remaining, 209.535156 MB of memory in use. ENERGY: 8373000 654.2252 1886.1807 1797.2212 111.6145 -213065.2881 18103.2418 0.0000 0.0000 34445.2901 -156067.5146 298.1955 -190512.8047 -155981.6559 298.5379 -118.9004 -83.9537 561548.2232 6.5412 6.5782 PRESSURE: 8374000 -68.8577 28.0931 -81.3727 28.093 -41.3661 34.4449 -81.3724 34.4464 71.63 GPRESSURE: 8374000 -25.4818 80.0182 -194.85 38.845 30.4334 66.2613 -25.9633 -45.7069 59.0329 PRESSAVG: 8374000 -12.6989 18.8308 -1.08834 18.8307 25.9977 -3.63976 -1.0883 -3.63979 -0.512093 GPRESSAVG: 8374000 -12.7299 18.7847 -0.731928 18.8193 26.0645 -3.27763 -1.48908 -3.55547 -0.581928 TIMING: 8374000 CPU: 22027.1, 0.00258769/step Wall: 22027.1, 0.00258769/step, 1.16877 hours remaining, 209.734375 MB of memory in use. ENERGY: 8374000 679.7232 1900.5230 1813.7618 89.0312 -212951.7250 18272.3816 0.0000 0.0000 34444.2772 -155752.0271 298.1868 -190196.3043 -155667.8531 299.2151 -12.8646 21.3282 562886.0573 4.2622 4.2509 PRESSURE: 8375000 -135.141 -26.6847 122.799 -26.6828 76.9863 31.6263 122.799 31.6279 107.366 GPRESSURE: 8375000 -135.239 -77.4067 121.068 -62.9557 110.964 40.5982 71.3426 14.6101 176.206 PRESSAVG: 8375000 -11.1392 23.652 5.73862 23.6521 15.1306 2.45266 5.73861 2.45268 9.38963 GPRESSAVG: 8375000 -11.2758 23.9024 5.13043 23.226 14.8416 2.22951 6.03455 2.37045 9.57591 TIMING: 8375000 CPU: 22029.7, 0.00259447/step Wall: 22029.7, 0.00259447/step, 1.17112 hours remaining, 209.734375 MB of memory in use. ENERGY: 8375000 669.8813 1805.9219 1848.4553 105.4080 -213181.0128 18327.0393 0.0000 0.0000 34779.9164 -155644.3906 301.0924 -190424.3070 -155550.4675 299.6383 16.4038 50.6436 560543.1708 4.4603 4.3806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8375000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8375000 WRITING COORDINATES TO RESTART FILE AT STEP 8375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8376000 6.3337 -73.7217 -53.9 -73.7217 153.426 193.119 -53.8977 193.119 73.2402 GPRESSURE: 8376000 52.8284 -82.7273 -94.7996 -25.2656 177.093 237.66 -10.981 259.76 101.216 PRESSAVG: 8376000 48.3811 9.38509 -11.2352 9.3851 -27.1189 -4.7719 -11.2352 -4.77185 4.20205 GPRESSAVG: 8376000 48.5712 9.03878 -11.2159 9.71393 -27.2163 -4.21805 -11.0915 -4.99554 3.77789 TIMING: 8376000 CPU: 22032.5, 0.00284591/step Wall: 22032.5, 0.00284591/step, 1.28382 hours remaining, 209.734375 MB of memory in use. ENERGY: 8376000 636.4907 1937.8624 1830.6173 114.5441 -213023.4641 18465.7150 0.0000 0.0000 34509.0633 -155529.1715 298.7476 -190038.2347 -155437.8141 299.7853 77.6668 110.3792 563232.6472 8.4881 8.3776 LDB: ============= START OF LOAD BALANCING ============== 22036.7 LDB: ============== END OF LOAD BALANCING =============== 22036.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22036.7 LDB: ============= START OF LOAD BALANCING ============== 22036.9 LDB: Largest compute 5797 load 0.023588 is 19.6% of average load 0.120341 LDB: Average compute 0.001360 is 1.1% of average load 0.120341 LDB: TIME 22036.9 LOAD: AVG 0.120341 MAX 0.168215 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 22036.9 LOAD: AVG 0.120341 MAX 0.168215 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 22036.9 LOAD: AVG 0.120341 MAX 0.168215 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 22036.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22036.9 PRESSURE: 8377000 53.136 193.728 -108.06 193.728 149.265 -408.676 -108.059 -408.677 95.2942 GPRESSURE: 8377000 82.5871 264.504 -193.212 123.495 199.131 -413.23 -97.2671 -386.069 114.718 PRESSAVG: 8377000 9.9364 17.2213 20.4721 17.2213 -9.29187 -5.10221 20.4721 -5.10218 9.61546 GPRESSAVG: 8377000 9.44618 17.3051 20.5526 16.9339 -9.24128 -5.14533 20.5739 -5.02165 10.1081 TIMING: 8377000 CPU: 22035.1, 0.00260271/step Wall: 22035.1, 0.00260271/step, 1.17339 hours remaining, 210.554688 MB of memory in use. ENERGY: 8377000 653.1427 1842.5867 1839.8885 97.6592 -212681.0397 18213.8231 0.0000 0.0000 34674.8679 -155359.0716 300.1830 -190033.9395 -155264.3232 299.9628 99.2317 132.1452 563076.4836 3.4200 3.4377 PRESSURE: 8378000 -191.496 -44.1925 21.2775 -44.1917 -106.3 -81.5424 21.2783 -81.5414 -163.852 GPRESSURE: 8378000 -100.126 -27.5468 -7.61857 -68.5741 -84.9875 -28.278 70.9312 -180.266 -172.868 PRESSAVG: 8378000 44.5132 20.2259 -1.2366 20.2259 -30.7107 -9.88771 -1.2366 -9.88768 -23.5904 GPRESSAVG: 8378000 44.8791 20.0945 -0.938079 20.4525 -30.8051 -9.95099 -1.43716 -9.99247 -23.6126 TIMING: 8378000 CPU: 22037.7, 0.0025897/step Wall: 22037.7, 0.0025897/step, 1.1668 hours remaining, 210.554688 MB of memory in use. ENERGY: 8378000 653.8250 1872.2220 1857.6920 118.1510 -212944.6470 18213.5367 0.0000 0.0000 34426.5447 -155802.6757 298.0332 -190229.2204 -155711.0539 299.3593 -153.8826 -119.3274 564597.0715 -3.2626 -3.1795 PRESSURE: 8379000 89.4107 -190.135 107.47 -190.136 -47.6063 -90.0138 107.47 -90.0144 99.2544 GPRESSURE: 8379000 45.9651 -126.434 227.773 -150.223 29.0408 -55.3638 45.806 -108.906 163.701 PRESSAVG: 8379000 8.76077 20.1489 17.726 20.1489 19.6308 8.86338 17.726 8.8634 -26.119 GPRESSAVG: 8379000 8.67117 20.2487 17.5731 20.4891 19.9413 8.84287 17.8389 8.82076 -26.2008 TIMING: 8379000 CPU: 22040.3, 0.00259584/step Wall: 22040.3, 0.00259584/step, 1.16885 hours remaining, 210.554688 MB of memory in use. ENERGY: 8379000 607.6875 1968.5735 1837.2288 105.2862 -213205.3002 18423.9913 0.0000 0.0000 34499.6387 -155762.8942 298.6660 -190262.5329 -155667.7813 298.9867 47.0196 79.5689 564600.9639 0.7575 0.8039 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8380000 WRITING COORDINATES TO RESTART FILE AT STEP 8380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8380000 42.8963 -7.47015 -62.0095 -7.47111 -2.6872 -45.235 -62.0103 -45.2354 190.97 GPRESSURE: 8380000 93.9343 -83.8299 -23.7755 36.9799 -4.2018 -37.4028 -63.1629 41.4236 234.828 PRESSAVG: 8380000 33.125 -22.9465 2.40713 -22.9465 -8.83387 -47.0316 2.40705 -47.0316 -16.7708 GPRESSAVG: 8380000 33.0535 -22.9928 2.55908 -23.0071 -8.66378 -46.9904 1.87484 -46.8498 -16.6634 TIMING: 8380000 CPU: 22043.3, 0.00296707/step Wall: 22043.3, 0.00296707/step, 1.33518 hours remaining, 210.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8380000 591.5500 1892.6951 1861.0439 108.5683 -213306.8273 18345.2528 0.0000 0.0000 34420.8130 -156086.9042 297.9836 -190507.7172 -155989.1831 298.4757 77.0597 108.1868 563191.4737 2.5067 2.5755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8380000 LDB: ============= START OF LOAD BALANCING ============== 22047.4 LDB: ============== END OF LOAD BALANCING =============== 22047.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22047.4 LDB: ============= START OF LOAD BALANCING ============== 22047.7 LDB: Largest compute 5797 load 0.022408 is 18.6% of average load 0.120441 LDB: Average compute 0.001356 is 1.1% of average load 0.120441 LDB: TIME 22047.7 LOAD: AVG 0.120441 MAX 0.167596 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.922 MB LDB: TIME 22047.7 LOAD: AVG 0.120441 MAX 0.167596 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.977 MB LDB: TIME 22047.7 LOAD: AVG 0.120441 MAX 0.167596 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.977 MB LDB: ============== END OF LOAD BALANCING =============== 22047.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22047.7 PRESSURE: 8381000 -340.265 -76.301 -100.168 -76.3014 -89.3252 -37.2861 -100.168 -37.2869 -165.213 GPRESSURE: 8381000 -322.933 -5.76222 -81.935 -40.8448 40.2447 -57.3122 -84.8508 -38.842 -188.485 PRESSAVG: 8381000 8.97334 -27.1724 14.4737 -27.1723 -11.227 -1.82093 14.4738 -1.82091 -7.04364 GPRESSAVG: 8381000 9.41496 -26.8237 14.2705 -27.4553 -11.3822 -1.71966 14.4759 -1.99468 -7.18978 TIMING: 8381000 CPU: 22045.9, 0.00260514/step Wall: 22045.9, 0.00260514/step, 1.17159 hours remaining, 213.121094 MB of memory in use. ENERGY: 8381000 624.4915 1875.8415 1826.2626 102.9753 -212727.9497 17944.5738 0.0000 0.0000 34466.5424 -155887.2626 298.3795 -190353.8050 -155799.7175 298.2481 -198.2679 -157.0580 562891.5546 -3.0991 -3.0524 PRESSURE: 8382000 134.409 -26.3377 29.1831 -26.3371 155.778 58.5538 29.183 58.5539 13.4675 GPRESSURE: 8382000 113.687 -186.478 96.2155 -29.2519 209.255 96.2168 -9.77112 67.6148 81.3458 PRESSAVG: 8382000 -19.3251 -26.8513 -13.0113 -26.8513 1.37798 4.62059 -13.0113 4.62054 0.608524 GPRESSAVG: 8382000 -19.3252 -27.1907 -12.9572 -26.8218 1.56968 4.54119 -12.8582 4.64046 0.469924 TIMING: 8382000 CPU: 22048.5, 0.00259066/step Wall: 22048.5, 0.00259066/step, 1.16436 hours remaining, 213.320312 MB of memory in use. ENERGY: 8382000 616.6933 1874.8716 1869.3902 121.1807 -213005.5273 18316.9234 0.0000 0.0000 34540.0946 -155666.3734 299.0163 -190206.4680 -155569.4910 298.8084 101.2183 134.7626 561940.8531 -5.7795 -5.7619 PRESSURE: 8383000 -21.8742 4.38163 8.11468 4.38182 -204.728 -86.6387 8.11386 -86.6388 -99.951 GPRESSURE: 8383000 0.189679 -68.6706 15.7621 61.7046 -132.102 -170.946 47.388 -44.9373 -89.6617 PRESSAVG: 8383000 60.9189 3.96371 26.8514 3.96369 -30.3741 3.97953 26.8513 3.9795 -4.63126 GPRESSAVG: 8383000 60.9234 4.22401 26.5949 4.15778 -30.3343 3.94065 27.08 4.3892 -4.55929 TIMING: 8383000 CPU: 22051.1, 0.00259108/step Wall: 22051.1, 0.00259108/step, 1.16383 hours remaining, 213.320312 MB of memory in use. ENERGY: 8383000 605.5430 1876.4968 1874.2176 116.4037 -212776.4036 17984.5678 0.0000 0.0000 34642.2787 -155676.8959 299.9009 -190319.1746 -155585.6960 299.3940 -108.8509 -73.8579 562814.3395 8.6379 8.6766 PRESSURE: 8384000 -208.098 169.398 -186.967 169.4 -422.307 -39.4299 -186.966 -39.429 25.671 GPRESSURE: 8384000 -153.253 32.4788 -126.43 232.596 -401.142 5.10754 -152.491 -42.5923 64.1084 PRESSAVG: 8384000 22.974 -4.70416 -8.60859 -4.70417 -2.28673 -6.11553 -8.60858 -6.11553 -19.7926 GPRESSAVG: 8384000 23.0496 -4.9798 -8.52593 -4.92808 -2.1207 -6.03895 -8.87253 -6.4113 -19.8769 TIMING: 8384000 CPU: 22053.7, 0.00259743/step Wall: 22053.7, 0.00259743/step, 1.16596 hours remaining, 213.320312 MB of memory in use. ENERGY: 8384000 624.4571 1943.7365 1851.8435 109.4241 -212513.4875 17856.1859 0.0000 0.0000 34309.6851 -155818.1551 297.0216 -190127.8403 -155724.8317 298.7181 -201.5781 -163.4290 563810.2676 0.2982 0.3506 LDB: ============= START OF LOAD BALANCING ============== 22057.8 LDB: ============== END OF LOAD BALANCING =============== 22057.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22057.8 LDB: ============= START OF LOAD BALANCING ============== 22058.1 LDB: Largest compute 5797 load 0.023541 is 19.6% of average load 0.120353 LDB: Average compute 0.001362 is 1.1% of average load 0.120353 LDB: TIME 22058.1 LOAD: AVG 0.120353 MAX 0.168545 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.035 MB LDB: TIME 22058.1 LOAD: AVG 0.120353 MAX 0.168545 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: TIME 22058.1 LOAD: AVG 0.120353 MAX 0.168545 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: ============== END OF LOAD BALANCING =============== 22058.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22058.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8385000 WRITING COORDINATES TO RESTART FILE AT STEP 8385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8385000 -3.44843 -60.3022 62.9485 -60.3015 -45.7225 72.7792 62.9477 72.7789 -89.2558 GPRESSURE: 8385000 53.3566 -79.8761 -16.3328 -70.9167 -17.1113 23.1004 85.548 79.3102 -61.6406 PRESSAVG: 8385000 7.32477 13.2159 7.71732 13.2159 -9.64693 16.8241 7.7173 16.8241 -12.5092 GPRESSAVG: 8385000 7.27061 13.0697 7.5795 13.5635 -9.6437 16.5681 7.92335 16.7163 -12.5607 TIMING: 8385000 CPU: 22056.9, 0.00326824/step Wall: 22056.9, 0.00326824/step, 1.46617 hours remaining, 213.066406 MB of memory in use. ENERGY: 8385000 635.1549 1895.7781 1855.5558 103.9998 -212822.6071 17982.2130 0.0000 0.0000 34216.3997 -156133.5057 296.2140 -190349.9055 -156042.4301 298.3514 -46.1422 -8.4651 561184.5510 -4.9438 -4.9779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8385000 PRESSURE: 8386000 72.4599 48.0492 -98.4565 48.049 -73.7398 -153.015 -98.4559 -153.013 -121.717 GPRESSURE: 8386000 109.044 95.2456 -173.102 28.0605 -1.45893 -79.4786 -31.5323 -149.78 -130.235 PRESSAVG: 8386000 -2.15238 -27.1898 19.7502 -27.1898 19.3628 4.6897 19.7502 4.68973 3.48792 GPRESSAVG: 8386000 -2.08015 -26.8205 19.3475 -27.2541 19.212 4.94178 19.8366 5.22781 3.52931 TIMING: 8386000 CPU: 22059.5, 0.00260497/step Wall: 22059.5, 0.00260497/step, 1.16789 hours remaining, 213.066406 MB of memory in use. ENERGY: 8386000 679.6087 1828.5755 1871.0964 111.4055 -212708.5644 18062.2795 0.0000 0.0000 34470.5764 -155685.0225 298.4144 -190155.5988 -155590.3839 298.9181 -40.9989 -7.5499 561605.5040 6.8994 6.8870 PRESSURE: 8387000 102.342 11.6467 -93.1732 11.6469 216.006 153.261 -93.1737 153.262 61.2579 GPRESSURE: 8387000 170.647 -3.74957 -146.892 -17.8709 208.889 170.091 22.0182 118.493 116.253 PRESSAVG: 8387000 41.2093 -25.8924 -5.44653 -25.8924 -15.3829 -13.4509 -5.44649 -13.4509 -18.0901 GPRESSAVG: 8387000 41.2843 -26.1839 -5.11398 -25.4237 -15.4077 -12.9866 -5.24167 -14.0552 -18.0245 TIMING: 8387000 CPU: 22062.1, 0.00259159/step Wall: 22062.1, 0.00259159/step, 1.16118 hours remaining, 213.066406 MB of memory in use. ENERGY: 8387000 649.1356 1836.9253 1813.0939 106.1980 -213460.7749 18513.1696 0.0000 0.0000 34576.2730 -155965.9795 299.3295 -190542.2525 -155874.8404 298.6828 126.5353 165.2631 561402.3067 2.5788 2.6174 PRESSURE: 8388000 -59.8384 -24.5904 36.1914 -24.5916 -95.3668 149.483 36.1907 149.483 23.1974 GPRESSURE: 8388000 -42.7878 -53.063 64.6317 -56.9889 -54.7986 110.447 25.3421 129.545 60.9081 PRESSAVG: 8388000 2.76576 23.3431 -13.7991 23.343 -15.3611 39.9229 -13.7991 39.9229 23.551 GPRESSAVG: 8388000 2.4118 23.5206 -13.6632 23.2191 -15.2507 39.1699 -14.2897 40.1766 23.5809 TIMING: 8388000 CPU: 22064.7, 0.00259444/step Wall: 22064.7, 0.00259444/step, 1.16173 hours remaining, 213.066406 MB of memory in use. ENERGY: 8388000 611.7796 1894.5982 1810.4120 110.6421 -212451.1983 17920.5686 0.0000 0.0000 34403.8374 -155699.3605 297.8367 -190103.1978 -155605.8366 298.9497 -44.0026 -12.2261 562465.2259 3.6519 3.5807 LDB: ============= START OF LOAD BALANCING ============== 22068.9 LDB: ============== END OF LOAD BALANCING =============== 22068.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22068.9 LDB: ============= START OF LOAD BALANCING ============== 22069.1 LDB: Largest compute 5797 load 0.023934 is 19.9% of average load 0.120391 LDB: Average compute 0.001359 is 1.1% of average load 0.120391 LDB: TIME 22069.1 LOAD: AVG 0.120391 MAX 0.168251 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.875 MB LDB: TIME 22069.1 LOAD: AVG 0.120391 MAX 0.168251 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.875 MB LDB: TIME 22069.1 LOAD: AVG 0.120391 MAX 0.168251 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.875 MB LDB: ============== END OF LOAD BALANCING =============== 22069.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22069.1 PRESSURE: 8389000 277.34 -84.4859 -22.9603 -84.4855 131.492 34.3866 -22.9604 34.3859 -55.2729 GPRESSURE: 8389000 298.762 -126.706 -74.2126 -71.6884 186.72 26.1343 38.3022 18.3417 -31.8112 PRESSAVG: 8389000 -18.5256 22.7709 -24.664 22.7709 -16.8876 -4.6522 -24.664 -4.6522 16.3396 GPRESSAVG: 8389000 -18.4727 22.7452 -24.5571 22.7163 -17.1618 -4.24826 -24.4383 -4.69985 16.3503 TIMING: 8389000 CPU: 22067.3, 0.00260959/step Wall: 22067.3, 0.00260959/step, 1.16779 hours remaining, 210.757812 MB of memory in use. ENERGY: 8389000 637.8092 1928.7904 1821.4804 100.8611 -213425.5713 18482.1622 0.0000 0.0000 34635.1841 -155819.2838 299.8395 -190454.4680 -155722.7802 298.9152 117.8530 151.2238 560786.5588 -6.3579 -6.4280 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8390000 WRITING COORDINATES TO RESTART FILE AT STEP 8390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8390000 -176.566 -134.599 -163.528 -134.599 10.4984 81.3089 -163.529 81.3102 197.7 GPRESSURE: 8390000 -99.2727 -35.2009 -143.746 -218.125 35.8432 59.1639 -110.495 139.009 186.759 PRESSAVG: 8390000 -15.8752 -24.5679 -30.338 -24.5679 3.07557 8.5653 -30.338 8.56529 14.6263 GPRESSAVG: 8390000 -15.6337 -24.2299 -30.1445 -24.7288 2.93772 8.53768 -30.2576 8.40617 14.5722 TIMING: 8390000 CPU: 22070, 0.00266287/step Wall: 22070, 0.00266287/step, 1.1909 hours remaining, 211.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8390000 638.9933 1827.4345 1847.4983 109.2706 -213208.3166 18237.4385 0.0000 0.0000 34489.6692 -156058.0122 298.5797 -190547.6814 -155959.9400 299.0891 10.5441 41.1097 560185.4759 0.6089 0.6254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8390000 WRITING VELOCITIES TO RESTART FILE AT STEP 8390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8391000 -118.885 -79.531 52.0522 -79.5311 -469.182 -120.691 52.0527 -120.69 -373.127 GPRESSURE: 8391000 -99.6456 -81.2017 12.8993 -147.992 -407.357 -116.823 113.122 13.7144 -365.696 PRESSAVG: 8391000 17.5733 1.61744 -25.7116 1.61743 -17.858 4.9389 -25.7115 4.93891 -8.4208 GPRESSAVG: 8391000 17.1515 1.45214 -25.9411 1.08627 -17.8052 4.45081 -25.8253 5.13859 -7.93852 TIMING: 8391000 CPU: 22072.6, 0.00260256/step Wall: 22072.6, 0.00260256/step, 1.1632 hours remaining, 211.281250 MB of memory in use. ENERGY: 8391000 649.6849 1842.1767 1856.8860 102.8007 -212393.5514 17685.4051 0.0000 0.0000 34431.1449 -155825.4532 298.0731 -190256.5981 -155727.8533 298.6448 -320.3979 -290.8996 562727.8552 -2.9018 -2.8641 PRESSURE: 8392000 184.366 -0.619525 -153.371 -0.618812 -124.671 -35.2385 -153.371 -35.2389 -134.866 GPRESSURE: 8392000 151.51 25.5893 -74.8721 -20.898 -13.8556 -85.3292 -169.517 29.9408 -121.003 PRESSAVG: 8392000 -5.00538 -33.0784 -4.06169 -33.0784 15.8873 0.826097 -4.06172 0.82612 -5.75877 GPRESSAVG: 8392000 -4.73375 -32.9848 -4.17603 -32.4486 15.9579 1.21504 -4.35468 0.992044 -6.17948 TIMING: 8392000 CPU: 22075.2, 0.00259068/step Wall: 22075.2, 0.00259068/step, 1.15717 hours remaining, 211.281250 MB of memory in use. ENERGY: 8392000 680.6146 1844.7073 1856.4536 109.3160 -213015.2892 18208.9070 0.0000 0.0000 34441.2239 -155874.0669 298.1603 -190315.2907 -155780.9289 298.5474 -25.0569 5.5507 562314.4379 1.7077 1.6816 LDB: ============= START OF LOAD BALANCING ============== 22079.3 LDB: ============== END OF LOAD BALANCING =============== 22079.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22079.3 LDB: ============= START OF LOAD BALANCING ============== 22079.6 LDB: Largest compute 5797 load 0.023405 is 19.5% of average load 0.120300 LDB: Average compute 0.001357 is 1.1% of average load 0.120300 LDB: TIME 22079.6 LOAD: AVG 0.1203 MAX 0.168264 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.273 MB LDB: TIME 22079.6 LOAD: AVG 0.1203 MAX 0.168264 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: TIME 22079.6 LOAD: AVG 0.1203 MAX 0.168264 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22079.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22079.6 PRESSURE: 8393000 -117.467 169.146 -166.253 169.147 -122.769 -65.8297 -166.253 -65.8305 33.4446 GPRESSURE: 8393000 -57.6504 113.365 -139.555 127.443 -93.8477 -9.73748 -217.536 -39.2096 43.7943 PRESSAVG: 8393000 16.2662 -16.9953 22.7841 -16.9953 5.04392 23.5417 22.7841 23.5417 -12.1828 GPRESSAVG: 8393000 16.3629 -17.5085 22.6594 -17.2033 4.69537 23.571 23.0907 22.947 -12.0915 TIMING: 8393000 CPU: 22077.8, 0.00260223/step Wall: 22077.8, 0.00260223/step, 1.16161 hours remaining, 213.390625 MB of memory in use. ENERGY: 8393000 641.8293 1907.2509 1821.3592 109.7039 -213086.4478 18232.7645 0.0000 0.0000 34454.1624 -155919.3777 298.2723 -190373.5401 -155830.7225 298.6116 -68.9305 -35.9013 562866.8301 3.0425 2.9889 PRESSURE: 8394000 -106.346 -54.7782 126.061 -54.7765 -240.364 -110.997 126.061 -110.998 -8.03179 GPRESSURE: 8394000 -50.1578 -75.7767 135.948 -1.48987 -214.931 -118.23 116.364 10.8335 12.0018 PRESSAVG: 8394000 14.806 4.3024 -6.41093 4.30239 -38.7635 6.84753 -6.41089 6.84752 24.6635 GPRESSAVG: 8394000 14.837 4.54341 -6.60523 4.04969 -38.5962 6.58662 -6.16364 7.11182 24.5286 TIMING: 8394000 CPU: 22080.4, 0.00259066/step Wall: 22080.4, 0.00259066/step, 1.15572 hours remaining, 213.593750 MB of memory in use. ENERGY: 8394000 654.3934 1870.2782 1837.5852 109.4802 -212878.1366 18130.8458 0.0000 0.0000 34663.1367 -155612.4171 300.0814 -190275.5538 -155521.0361 299.0004 -118.2474 -84.3624 562986.5444 0.2353 0.2565 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8395000 WRITING COORDINATES TO RESTART FILE AT STEP 8395000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8395000 -68.1139 -111.003 28.5746 -111.003 -8.80644 -4.02045 28.5748 -4.02062 2.62265 GPRESSURE: 8395000 58.5187 -156.857 -3.0159 -101.799 -15.6868 57.4167 104.983 -25.5345 -11.5687 PRESSAVG: 8395000 7.07745 -18.6907 2.40337 -18.6908 2.4512 35.9441 2.40339 35.9441 1.41637 GPRESSAVG: 8395000 7.12999 -18.3555 2.30796 -18.812 2.30973 35.9679 2.11107 35.9552 1.29136 TIMING: 8395000 CPU: 22083, 0.00265877/step Wall: 22083, 0.00265877/step, 1.18537 hours remaining, 213.792969 MB of memory in use. ENERGY: 8395000 651.6761 1881.0217 1839.1574 104.6927 -213373.7021 18268.9811 0.0000 0.0000 34797.7228 -155830.4504 301.2466 -190628.1732 -155734.0373 299.3145 -24.7659 10.4210 561174.9479 3.6483 3.5770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8395000 WRITING VELOCITIES TO RESTART FILE AT STEP 8395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8396000 53.5349 118.538 24.7973 118.537 -218.892 -11.5937 24.7967 -11.5935 -26.42 GPRESSURE: 8396000 47.8736 110.391 -23.3049 182.447 -136.833 15.5245 59.0048 55.6565 4.0604 PRESSAVG: 8396000 -5.65193 -18.5854 -17.0968 -18.5854 35.1567 2.56178 -17.0968 2.56181 -13.3176 GPRESSAVG: 8396000 -5.71439 -18.7748 -17.0116 -18.2774 35.1691 2.18305 -17.1895 2.52997 -13.3271 TIMING: 8396000 CPU: 22085.6, 0.00259623/step Wall: 22085.6, 0.00259623/step, 1.15676 hours remaining, 213.792969 MB of memory in use. ENERGY: 8396000 641.3423 1829.3491 1819.9586 101.6580 -212800.5367 17925.2387 0.0000 0.0000 34810.8703 -155672.1197 301.3604 -190482.9900 -155576.5592 299.7314 -63.9257 -28.2998 561096.8318 5.3957 5.3759 LDB: ============= START OF LOAD BALANCING ============== 22089.8 LDB: ============== END OF LOAD BALANCING =============== 22089.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22089.8 LDB: ============= START OF LOAD BALANCING ============== 22090 LDB: Largest compute 5797 load 0.023585 is 19.6% of average load 0.120253 LDB: Average compute 0.001356 is 1.1% of average load 0.120253 LDB: TIME 22090 LOAD: AVG 0.120253 MAX 0.167958 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 22090 LOAD: AVG 0.120253 MAX 0.167958 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: TIME 22090 LOAD: AVG 0.120253 MAX 0.167958 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22090 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22090 PRESSURE: 8397000 132.55 -0.0723993 81.377 -0.0715983 -128.876 8.46526 81.378 8.4652 16.3921 GPRESSURE: 8397000 198.223 56.334 52.6916 -23.9868 -125.199 39.816 140.996 37.7086 54.4505 PRESSAVG: 8397000 -5.66821 6.05353 6.95654 6.05355 1.87035 14.0622 6.95654 14.0622 10.4004 GPRESSAVG: 8397000 -5.64171 6.22969 7.0786 6.08904 1.91858 14.1909 7.29935 13.7793 10.4378 TIMING: 8397000 CPU: 22088.2, 0.00260439/step Wall: 22088.2, 0.00260439/step, 1.15968 hours remaining, 213.640625 MB of memory in use. ENERGY: 8397000 661.4460 1858.3957 1850.9393 109.7818 -213044.9376 18204.3919 0.0000 0.0000 34563.2911 -155796.6918 299.2171 -190359.9828 -155707.4822 299.3762 6.6889 42.4914 560088.7974 2.2009 2.2382 PRESSURE: 8398000 -218.217 2.56412 73.5561 2.56384 59.2515 94.2167 73.5565 94.2158 -14.9737 GPRESSURE: 8398000 -156.356 -50.1211 108.919 -56.3047 73.589 8.52647 44.6696 61.5662 10.5923 PRESSAVG: 8398000 7.0704 -34.4371 13.5095 -34.4371 -4.20171 -8.67734 13.5096 -8.67726 1.11185 GPRESSAVG: 8398000 7.12424 -34.577 13.9737 -34.3334 -4.22152 -8.73335 13.1918 -8.31574 1.04677 TIMING: 8398000 CPU: 22090.8, 0.00259905/step Wall: 22090.8, 0.00259905/step, 1.15658 hours remaining, 213.640625 MB of memory in use. ENERGY: 8398000 671.9391 1857.2207 1853.6391 108.9941 -212846.7980 18149.8689 0.0000 0.0000 34531.7350 -155673.4011 298.9439 -190205.1361 -155584.6222 298.8931 -57.9799 -24.0583 562037.9506 1.3268 1.3165 PRESSURE: 8399000 -156.785 12.2908 -7.11543 12.2904 -146.012 31.4363 -7.11512 31.4328 -268.056 GPRESSURE: 8399000 -132.448 40.5881 -22.05 -33.8222 -129.554 36.0262 -35.1467 87.0347 -212.326 PRESSAVG: 8399000 31.359 -0.564019 4.33452 -0.564044 -37.6474 18.3723 4.33453 18.3724 -4.56623 GPRESSAVG: 8399000 31.3852 -0.89053 3.96598 -0.968447 -37.8286 18.1819 4.4938 18.5179 -4.58374 TIMING: 8399000 CPU: 22093.4, 0.00259331/step Wall: 22093.4, 0.00259331/step, 1.1533 hours remaining, 213.851562 MB of memory in use. ENERGY: 8399000 638.2097 1873.9215 1864.5990 103.7309 -212822.8050 17964.4570 0.0000 0.0000 34382.8529 -155995.0340 297.6550 -190377.8870 -155896.6052 299.1282 -190.2843 -158.1091 561898.2618 -3.6182 -3.6757 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8400000 WRITING COORDINATES TO RESTART FILE AT STEP 8400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8400000 -284.395 138.769 46.582 138.769 -192.79 -2.99631 46.5825 -2.99609 -222.478 GPRESSURE: 8400000 -273.253 197.436 63.9821 44.4055 -107.859 -5.02847 -21.7056 -10.0569 -217.529 PRESSAVG: 8400000 2.31893 -0.254943 20.7672 -0.255 30.4718 4.56557 20.7672 4.56561 -22.9034 GPRESSAVG: 8400000 1.77174 -0.0478818 20.4422 -0.20447 30.6375 4.77688 20.8199 4.51647 -22.6713 TIMING: 8400000 CPU: 22096, 0.00262776/step Wall: 22096, 0.00262776/step, 1.16789 hours remaining, 213.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8400000 653.5390 1905.1353 1815.2746 107.1135 -212590.0306 17894.0544 0.0000 0.0000 34178.6892 -156036.2247 295.8875 -190214.9139 -155942.7119 298.4797 -233.2211 -199.5467 562378.0075 3.2958 3.2460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400000 LDB: ============= START OF LOAD BALANCING ============== 22100.2 LDB: ============== END OF LOAD BALANCING =============== 22100.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22100.2 LDB: ============= START OF LOAD BALANCING ============== 22100.5 LDB: Largest compute 5797 load 0.023526 is 19.6% of average load 0.120334 LDB: Average compute 0.001358 is 1.1% of average load 0.120334 LDB: TIME 22100.5 LOAD: AVG 0.120334 MAX 0.170928 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 22100.5 LOAD: AVG 0.120334 MAX 0.170928 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: TIME 22100.5 LOAD: AVG 0.120334 MAX 0.170928 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.246 MB LDB: ============== END OF LOAD BALANCING =============== 22100.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 22100.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 8401000 143.333 -49.4805 -18.7873 -49.4788 16.6865 31.1 -18.7855 31.1012 33.506 GPRESSURE: 8401000 153.802 -125.682 -39.3833 -108.645 29.2539 17.3046 -17.1888 -10.2472 102.276 PRESSAVG: 8401000 -34.615 8.80778 -5.49645 8.80775 26.8913 -11.0689 -5.49645 -11.0689 1.31489 GPRESSAVG: 8401000 -34.2826 8.90336 -5.16853 9.16715 26.8628 -10.7091 -5.79393 -11.017 0.747443 TIMING: 8401000 CPU: 22098.7, 0.00262136/step Wall: 22098.7, 0.00262136/step, 1.16432 hours remaining, 211.968750 MB of memory in use. ENERGY: 8401000 616.3265 1884.1769 1848.1761 105.1248 -213135.7041 18299.6178 0.0000 0.0000 34454.0443 -155928.2376 298.2713 -190382.2820 -155831.0399 299.2136 64.5085 95.1109 561617.4632 -2.1363 -2.2241 PRESSURE: 8402000 55.8706 112.269 -1.7301 112.269 -208.607 -18.0733 -1.73094 -18.0733 -218.541 GPRESSURE: 8402000 24.8771 109.233 2.56417 153.682 -160.884 71.0916 37.5781 -80.0579 -149.646 PRESSAVG: 8402000 17.1482 23.7803 -1.14104 23.7803 2.4766 -9.90815 -1.14103 -9.90818 -25.6589 GPRESSAVG: 8402000 17.2592 24.1106 -0.709428 23.3925 2.343 -10.3202 -0.998412 -9.96601 -25.5502 TIMING: 8402000 CPU: 22101.3, 0.00259467/step Wall: 22101.3, 0.00259467/step, 1.15175 hours remaining, 212.238281 MB of memory in use. ENERGY: 8402000 624.6011 1906.8063 1819.6301 99.8717 -212642.0931 17928.5678 0.0000 0.0000 34403.4655 -155859.1505 297.8334 -190262.6160 -155762.1446 299.2354 -123.7593 -95.2177 561958.2533 -2.0114 -1.9826 PRESSURE: 8403000 159.705 25.2306 71.9296 25.2297 26.2327 2.7488 71.9307 2.75006 -32.7326 GPRESSURE: 8403000 193.721 -46.7971 26.868 18.1392 37.205 -87.6158 156.631 17.5265 19.7382 PRESSAVG: 8403000 18.9581 -5.18246 5.54438 -5.1824 -4.40066 -5.75068 5.54437 -5.75067 -13.7115 GPRESSAVG: 8403000 18.8589 -5.00288 5.3414 -5.14799 -3.98497 -6.10499 5.68916 -5.91708 -13.7837 TIMING: 8403000 CPU: 22103.9, 0.00259372/step Wall: 22103.9, 0.00259372/step, 1.1506 hours remaining, 212.308594 MB of memory in use. ENERGY: 8403000 650.2664 1931.5737 1851.5003 110.8381 -213201.6273 18348.9480 0.0000 0.0000 34539.1984 -155769.3023 299.0085 -190308.5007 -155680.9176 299.0659 51.0683 83.5547 561469.0782 0.2820 0.3634 PRESSURE: 8404000 60.3259 -77.374 29.4847 -77.3736 -248.261 -55.0365 29.4857 -55.0381 -4.86214 GPRESSURE: 8404000 41.6889 -80.0344 110.107 -93.8478 -178.079 -129.568 -31.5271 -5.67552 22.2668 PRESSAVG: 8404000 3.91509 18.4694 18.7185 18.4694 -23.0568 -29.1658 18.7185 -29.1659 27.6194 GPRESSAVG: 8404000 3.9636 18.3385 18.8737 18.5944 -23.1317 -28.9328 18.6635 -29.0348 27.6342 TIMING: 8404000 CPU: 22106.5, 0.00259397/step Wall: 22106.5, 0.00259397/step, 1.14999 hours remaining, 212.308594 MB of memory in use. ENERGY: 8404000 639.0558 1897.2608 1872.7875 99.9632 -212306.8791 17981.7956 0.0000 0.0000 34480.8917 -155335.1245 298.5037 -189816.0162 -155240.6177 299.9862 -64.2656 -38.0410 563427.5888 2.8259 2.8220 LDB: ============= START OF LOAD BALANCING ============== 22110.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22110.6 LDB: =============== DONE WITH MIGRATION ================ 22110.6 LDB: ============= START OF LOAD BALANCING ============== 22110.9 LDB: Largest compute 5797 load 0.022444 is 18.7% of average load 0.120321 LDB: Average compute 0.001351 is 1.1% of average load 0.120321 LDB: TIME 22110.9 LOAD: AVG 0.120321 MAX 0.167145 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 22110.9 LOAD: AVG 0.120321 MAX 0.167145 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: TIME 22110.9 LOAD: AVG 0.120321 MAX 0.167145 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: ============== END OF LOAD BALANCING =============== 22110.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22110.9 PRESSURE: 8405000 47.1534 -58.4635 -3.87504 -58.4623 -23.8097 69.4318 -3.87596 69.4315 22.0914 GPRESSURE: 8405000 68.595 -28.6179 8.73188 -88.8716 -15.0784 95.0754 -52.6092 82.4451 88.0622 PRESSAVG: 8405000 -39.526 -37.1827 1.88058 -37.1827 14.3566 8.43838 1.88056 8.43836 18.6149 GPRESSAVG: 8405000 -39.5932 -36.722 2.03553 -37.1822 14.5094 8.35128 1.43277 8.52728 18.7759 TIMING: 8405000 CPU: 22109.1, 0.00260763/step Wall: 22109.1, 0.00260763/step, 1.15533 hours remaining, 212.039062 MB of memory in use. ENERGY: 8405000 631.1104 1868.8202 1842.5975 115.8884 -212860.8199 18202.2006 0.0000 0.0000 34772.8404 -155427.3624 301.0312 -190200.2029 -155329.3363 299.9528 15.1451 47.1929 562358.0898 -2.1848 -2.1026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8405000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8405000 WRITING COORDINATES TO RESTART FILE AT STEP 8405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8406000 -83.152 157.777 -95.6825 157.777 -10.2815 99.3172 -95.6824 99.3186 -79.7486 GPRESSURE: 8406000 -51.7594 194.842 -163.805 139.508 29.0033 11.64 -12.1747 164.084 -56.4963 PRESSAVG: 8406000 8.46238 16.4271 16.6322 16.4271 -37.0923 -10.3872 16.6321 -10.3872 44.9806 GPRESSAVG: 8406000 8.54818 16.4006 16.1098 16.2 -36.8759 -10.0944 16.5947 -10.592 44.7943 TIMING: 8406000 CPU: 22111.9, 0.00286809/step Wall: 22111.9, 0.00286809/step, 1.26992 hours remaining, 212.242188 MB of memory in use. ENERGY: 8406000 651.2392 1911.4410 1837.3426 96.5231 -212959.9189 18076.9818 0.0000 0.0000 34847.6599 -155538.7312 301.6789 -190386.3911 -155444.0060 299.3487 -57.7274 -26.4175 561853.5719 5.4502 5.4888 PRESSURE: 8407000 -96.2634 -2.85099 -6.4495 -2.85323 180.288 -87.2492 -6.45001 -87.2477 221.395 GPRESSURE: 8407000 -120.958 -3.45904 -116.951 -14.4449 250.313 -55.4979 66.8271 -138.216 291.201 PRESSAVG: 8407000 -14.4817 26.4156 29.2362 26.4156 3.58465 -20.5587 29.2362 -20.5587 18.4602 GPRESSAVG: 8407000 -14.4795 26.6481 29.1488 26.5257 3.57304 -20.7474 29.3059 -20.404 18.624 TIMING: 8407000 CPU: 22114.5, 0.00259611/step Wall: 22114.5, 0.00259611/step, 1.14878 hours remaining, 212.242188 MB of memory in use. ENERGY: 8407000 650.1930 1866.7797 1825.7898 109.9186 -212571.6081 18109.9913 0.0000 0.0000 34652.9661 -155355.9696 299.9934 -190008.9358 -155262.1022 299.6553 101.8066 140.1854 561959.9973 2.5211 2.5725 PRESSURE: 8408000 -111.067 48.8878 18.8548 48.8872 168.486 162.251 18.8549 162.25 -53.8435 GPRESSURE: 8408000 -53.3504 37.5743 49.6375 1.45461 245.518 233.481 9.11852 189.581 -89.2012 PRESSAVG: 8408000 12.8076 -0.0391041 24.4623 -0.0390984 -1.12537 7.22515 24.4624 7.22515 6.46214 GPRESSAVG: 8408000 12.5849 -0.492213 24.6077 0.0155737 -1.0642 7.89773 24.2723 7.01414 6.51538 TIMING: 8408000 CPU: 22117.1, 0.00260179/step Wall: 22117.1, 0.00260179/step, 1.15057 hours remaining, 212.242188 MB of memory in use. ENERGY: 8408000 633.5962 1899.2395 1835.3754 107.8144 -213119.7494 18241.2188 0.0000 0.0000 34644.4373 -155758.0678 299.9196 -190402.5051 -155665.0903 300.1656 1.1917 34.3222 561752.6491 6.0481 6.0120 LDB: ============= START OF LOAD BALANCING ============== 22121.3 LDB: ============== END OF LOAD BALANCING =============== 22121.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22121.3 LDB: ============= START OF LOAD BALANCING ============== 22121.5 LDB: Largest compute 5797 load 0.023553 is 19.6% of average load 0.120281 LDB: Average compute 0.001352 is 1.1% of average load 0.120281 LDB: TIME 22121.5 LOAD: AVG 0.120281 MAX 0.167416 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 22121.5 LOAD: AVG 0.120281 MAX 0.167416 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 22121.5 LOAD: AVG 0.120281 MAX 0.167416 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 22121.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22121.5 PRESSURE: 8409000 25.9308 46.6339 -257.644 46.6338 107.824 -9.22711 -257.644 -9.22627 -348.934 GPRESSURE: 8409000 74.024 90.7149 -176.852 19.9827 128.469 -34.765 -231.582 41.314 -314.415 PRESSAVG: 8409000 40.5607 -26.4662 -20.3513 -26.4663 -24.6068 2.77391 -20.3514 2.77389 9.34933 GPRESSAVG: 8409000 40.5125 -26.6576 -20.4572 -26.3044 -24.6419 2.97906 -20.6122 2.86587 9.56179 TIMING: 8409000 CPU: 22119.7, 0.00261147/step Wall: 22119.7, 0.00261147/step, 1.15412 hours remaining, 212.210938 MB of memory in use. ENERGY: 8409000 646.7202 1904.6038 1816.0118 113.2103 -213157.3223 17953.5034 0.0000 0.0000 34483.3520 -156239.9208 298.5250 -190723.2728 -156152.3986 298.5294 -71.7266 -37.3072 560651.3838 8.4344 8.4775 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8410000 WRITING COORDINATES TO RESTART FILE AT STEP 8410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8410000 -187.542 119.078 -202.188 119.079 47.8382 -6.2272 -202.186 -6.2278 -185.727 GPRESSURE: 8410000 -209.82 139.711 -122.383 60.93 121.59 -117.646 -275.273 -18.8348 -131.454 PRESSAVG: 8410000 -18.5274 9.14282 21.2943 9.1428 -5.96462 -44.2564 21.2944 -44.2565 26.844 GPRESSAVG: 8410000 -18.448 9.03558 21.1236 8.65411 -5.69407 -44.76 21.6696 -44.3581 26.862 TIMING: 8410000 CPU: 22122.4, 0.00267353/step Wall: 22122.4, 0.00267353/step, 1.18081 hours remaining, 212.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8410000 643.2612 1899.5533 1810.1706 106.9436 -212949.8038 17980.6941 0.0000 0.0000 34355.1974 -156153.9837 297.4156 -190509.1811 -156056.3209 297.9399 -108.4770 -73.2279 560543.4203 0.7840 0.9066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8410000 PRESSURE: 8411000 -97.3944 109.671 -76.9862 109.671 164.437 -91.0259 -76.985 -91.0264 -401.117 GPRESSURE: 8411000 -79.4904 88.1684 -155.896 170.778 208.976 -111.237 -107.654 -113.899 -367.78 PRESSAVG: 8411000 -10.0254 44.0251 -23.3703 44.0251 16.4499 -9.11162 -23.3703 -9.11164 3.93241 GPRESSAVG: 8411000 -9.7011 43.8583 -23.4986 44.3175 16.2606 -9.08481 -23.5318 -9.06714 3.9256 TIMING: 8411000 CPU: 22125, 0.0025955/step Wall: 22125, 0.0025955/step, 1.14562 hours remaining, 212.281250 MB of memory in use. ENERGY: 8411000 629.6971 1972.7294 1833.7701 101.8425 -213233.8445 18188.0601 0.0000 0.0000 34477.0962 -156030.6492 298.4709 -190507.7454 -155938.2738 298.8273 -111.3583 -79.4314 564094.3492 3.4523 3.4950 PRESSURE: 8412000 201.376 153.317 -7.80085 153.317 66.5762 -82.5715 -7.80097 -82.5703 380.269 GPRESSURE: 8412000 239.066 216.965 -55.2211 109.078 154.663 -11.0097 -76.3146 -150.196 354.368 PRESSAVG: 8412000 -18.6619 -7.25076 -14.6536 -7.25078 29.9407 -30.5004 -14.6536 -30.5004 -4.81538 GPRESSAVG: 8412000 -18.7628 -6.97484 -14.0932 -7.54694 29.9625 -30.5602 -14.6785 -30.3899 -4.63683 TIMING: 8412000 CPU: 22127.6, 0.00259397/step Wall: 22127.6, 0.00259397/step, 1.14423 hours remaining, 212.265625 MB of memory in use. ENERGY: 8412000 649.4002 1910.4968 1820.4962 105.7376 -213437.1764 18553.7589 0.0000 0.0000 34546.4608 -155850.8258 299.0714 -190397.2867 -155756.4166 298.6603 216.0737 249.3659 560829.9924 2.1544 2.1876 LDB: ============= START OF LOAD BALANCING ============== 22131.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22131.7 LDB: =============== DONE WITH MIGRATION ================ 22131.7 LDB: ============= START OF LOAD BALANCING ============== 22132 LDB: Largest compute 5797 load 0.023371 is 19.4% of average load 0.120323 LDB: Average compute 0.001352 is 1.1% of average load 0.120323 LDB: TIME 22132 LOAD: AVG 0.120323 MAX 0.167874 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 22132 LOAD: AVG 0.120323 MAX 0.167874 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 22132 LOAD: AVG 0.120323 MAX 0.167874 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: ============== END OF LOAD BALANCING =============== 22132 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22132 PRESSURE: 8413000 201.41 -12.0458 97.5993 -12.0466 -10.3269 -186.464 97.5995 -186.464 288.888 GPRESSURE: 8413000 190.083 74.6038 102.384 -82.81 62.1952 -220.745 126.471 -186.007 343.676 PRESSAVG: 8413000 4.84518 6.43041 2.03482 6.43039 -11.4568 -0.474233 2.03482 -0.474245 12.6244 GPRESSAVG: 8413000 4.50274 6.68004 2.41353 6.43968 -11.0907 -0.556346 2.52468 -0.476678 12.5835 TIMING: 8413000 CPU: 22130.2, 0.0026082/step Wall: 22130.2, 0.0026082/step, 1.14978 hours remaining, 211.011719 MB of memory in use. ENERGY: 8413000 651.3218 1951.8858 1846.7482 118.4515 -213049.7290 18320.3062 0.0000 0.0000 34564.8512 -155596.1642 299.2306 -190161.0154 -155490.7147 299.2466 159.9904 198.6514 560700.9160 2.0043 1.9985 PRESSURE: 8414000 -103.27 -185.411 251.445 -185.411 200.889 0.443004 251.445 0.443356 143.787 GPRESSURE: 8414000 -38.1995 -190.25 250.408 -177.634 218.5 -45.7952 219.75 83.5925 161.65 PRESSAVG: 8414000 -13.1553 -19.1445 7.44729 -19.1445 -14.797 -9.37171 7.44732 -9.37177 43.8316 GPRESSAVG: 8414000 -12.9446 -19.5369 6.68193 -19.2945 -14.9432 -9.34321 7.35176 -9.08751 43.8631 TIMING: 8414000 CPU: 22132.8, 0.00258821/step Wall: 22132.8, 0.00258821/step, 1.14025 hours remaining, 211.011719 MB of memory in use. ENERGY: 8414000 644.4644 1843.0047 1841.8429 109.1892 -212936.9082 18360.5628 0.0000 0.0000 34658.2966 -155479.5476 300.0395 -190137.8441 -155390.0219 299.6241 80.4687 113.9837 560853.8279 5.2931 5.3251 PRESSURE: 8415000 -191.815 -70.7794 -115.03 -70.7787 96.7487 -9.00269 -115.03 -9.00273 -9.27468 GPRESSURE: 8415000 -103.355 -84.4582 -184.03 -114.429 92.8576 8.60064 -108.923 -5.86866 8.76373 PRESSAVG: 8415000 -0.300454 -14.6587 21.265 -14.6586 21.9192 -15.9761 21.265 -15.9761 -21.9649 GPRESSAVG: 8415000 -0.267623 -14.2337 21.3839 -14.9287 21.6986 -15.8927 21.1547 -15.9201 -21.7417 TIMING: 8415000 CPU: 22135.4, 0.00259068/step Wall: 22135.4, 0.00259068/step, 1.14062 hours remaining, 211.082031 MB of memory in use. ENERGY: 8415000 625.6355 1859.0245 1856.7831 102.6473 -212809.1964 18159.2801 0.0000 0.0000 34664.2846 -155541.5414 300.0914 -190205.8260 -155442.1782 299.6393 -34.7804 -0.5780 562627.7315 -0.1154 -0.1036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8415000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8415000 WRITING COORDINATES TO RESTART FILE AT STEP 8415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8416000 86.8422 143.637 122.398 143.638 160.824 -65.2218 122.397 -65.2233 -173.61 GPRESSURE: 8416000 125.831 75.1819 144.486 190.393 191.36 2.92715 76.2482 -62.0576 -144.592 PRESSAVG: 8416000 37.9115 -9.30003 12.5893 -9.3 -7.41459 -3.48295 12.5892 -3.48295 -18.7397 GPRESSAVG: 8416000 37.7712 -9.28971 12.5185 -9.08358 -7.63116 -3.34821 12.4876 -3.23078 -18.7726 TIMING: 8416000 CPU: 22138.1, 0.00270389/step Wall: 22138.1, 0.00270389/step, 1.18971 hours remaining, 211.082031 MB of memory in use. ENERGY: 8416000 646.3449 1854.0290 1873.1038 108.9260 -212591.8652 18104.6541 0.0000 0.0000 34315.7814 -155689.0261 297.0744 -190004.8075 -155595.0901 299.5359 24.6852 57.5328 563432.9502 3.9191 3.7892 LDB: ============= START OF LOAD BALANCING ============== 22142.2 LDB: ============== END OF LOAD BALANCING =============== 22142.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22142.2 LDB: ============= START OF LOAD BALANCING ============== 22142.5 LDB: Largest compute 5797 load 0.023669 is 19.7% of average load 0.120357 LDB: Average compute 0.001352 is 1.1% of average load 0.120357 LDB: TIME 22142.5 LOAD: AVG 0.120357 MAX 0.167795 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 22142.5 LOAD: AVG 0.120357 MAX 0.167795 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 22142.5 LOAD: AVG 0.120357 MAX 0.167795 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 22142.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22142.5 PRESSURE: 8417000 38.7611 -245.221 181.824 -245.22 -2.25149 -88.3106 181.825 -88.3112 -133.38 GPRESSURE: 8417000 -29.7248 -241.414 142.176 -244.168 104.966 -40.1292 97.143 -150.123 -61.0571 PRESSAVG: 8417000 -9.16244 3.68287 6.78933 3.68285 36.6506 -15.907 6.78931 -15.9069 -28.6999 GPRESSAVG: 8417000 -9.28948 3.43034 6.86483 3.61023 36.8328 -16.2959 7.15129 -15.9751 -28.9163 TIMING: 8417000 CPU: 22140.7, 0.00260575/step Wall: 22140.7, 0.00260575/step, 1.14581 hours remaining, 211.468750 MB of memory in use. ENERGY: 8417000 641.0132 1890.6039 1811.3455 105.9788 -213016.6611 18287.6748 0.0000 0.0000 34504.6961 -155775.3488 298.7098 -190280.0449 -155688.4882 299.1638 -32.2902 4.7281 563348.1377 -0.4039 -0.4576 PRESSURE: 8418000 -107.819 -56.3442 103.92 -56.3452 169.658 -175.305 103.921 -175.306 -162.776 GPRESSURE: 8418000 -130.175 74.5169 201.062 -105.022 253.826 -188.024 76.0923 -191.225 -120.327 PRESSAVG: 8418000 -11.3531 25.8426 -5.80799 25.8426 28.6832 -18.095 -5.80791 -18.095 -21.8801 GPRESSAVG: 8418000 -11.1953 25.7028 -5.73103 25.9576 28.5417 -18.149 -6.23711 -18.1611 -21.9807 TIMING: 8418000 CPU: 22143.3, 0.00259136/step Wall: 22143.3, 0.00259136/step, 1.13876 hours remaining, 211.468750 MB of memory in use. ENERGY: 8418000 623.3173 1916.7335 1821.6909 111.9670 -212975.3655 18194.3474 0.0000 0.0000 34820.2881 -155487.0212 301.4419 -190307.3094 -155399.7338 299.1787 -33.6459 1.1083 563753.1372 -1.5167 -1.5448 PRESSURE: 8419000 -92.1514 106.521 -40.9757 106.521 -94.7686 -60.3449 -40.9758 -60.3461 -6.53961 GPRESSURE: 8419000 -47.8803 55.74 30.5062 78.739 -45.8276 -57.0687 -29.3015 -64.8171 -4.55348 PRESSAVG: 8419000 6.12053 22.2457 -9.56055 22.2457 1.99002 -27.0187 -9.5605 -27.0187 4.17229 GPRESSAVG: 8419000 5.99465 22.1991 -9.61654 22.6 2.34758 -26.81 -9.67184 -27.1985 4.03921 TIMING: 8419000 CPU: 22145.9, 0.00258351/step Wall: 22145.9, 0.00258351/step, 1.13459 hours remaining, 211.468750 MB of memory in use. ENERGY: 8419000 641.0765 1911.4089 1851.8169 101.9956 -212624.4673 17874.9561 0.0000 0.0000 34660.8904 -155582.3229 300.0620 -190243.2133 -155491.1278 299.9959 -64.4865 -32.7538 560716.7814 4.0943 4.1271 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8420000 WRITING COORDINATES TO RESTART FILE AT STEP 8420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8420000 129.994 -150.709 -34.0501 -150.709 203.994 -120.572 -34.0514 -120.571 188.95 GPRESSURE: 8420000 170.277 -79.1249 3.35353 -113.043 193.176 -143.5 -35.0761 -144.249 257.77 PRESSAVG: 8420000 8.93769 2.61827 -15.3847 2.61828 20.3937 -8.56721 -15.3847 -8.56726 -21.1252 GPRESSAVG: 8420000 8.76372 2.64152 -15.3195 2.65842 20.4119 -8.6195 -15.1211 -8.48825 -20.997 TIMING: 8420000 CPU: 22148.5, 0.00260723/step Wall: 22148.5, 0.00260723/step, 1.14429 hours remaining, 211.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8420000 644.5227 1887.1629 1855.2568 111.7705 -213028.8187 18372.3500 0.0000 0.0000 34740.8057 -155416.9501 300.7538 -190157.7558 -155326.5985 300.6286 174.3127 207.0743 560369.8260 2.7354 2.7262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8420000 LDB: ============= START OF LOAD BALANCING ============== 22152.6 LDB: ============== END OF LOAD BALANCING =============== 22152.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22152.6 LDB: ============= START OF LOAD BALANCING ============== 22152.9 LDB: Largest compute 5797 load 0.022567 is 18.8% of average load 0.120337 LDB: Average compute 0.001351 is 1.1% of average load 0.120337 LDB: TIME 22152.9 LOAD: AVG 0.120337 MAX 0.16906 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 22152.9 LOAD: AVG 0.120337 MAX 0.16906 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 22152.9 LOAD: AVG 0.120337 MAX 0.16906 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: ============== END OF LOAD BALANCING =============== 22152.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22152.9 PRESSURE: 8421000 -204.148 -12.2231 154.609 -12.2245 -36.6403 173.15 154.609 173.15 51.881 GPRESSURE: 8421000 -155.272 -26.2875 203.156 -28.6076 -80.2755 194.049 137.459 158.339 141.444 PRESSAVG: 8421000 8.93934 -31.3057 -10.9486 -31.3057 -13.468 10.721 -10.9486 10.721 29.4221 GPRESSAVG: 8421000 9.15249 -31.4118 -10.8882 -31.2253 -13.6583 11.1344 -11.2007 10.6719 29.3373 TIMING: 8421000 CPU: 22151.1, 0.00261576/step Wall: 22151.1, 0.00261576/step, 1.1473 hours remaining, 210.960938 MB of memory in use. ENERGY: 8421000 686.6044 1867.5221 1834.2454 96.2667 -212984.9551 18354.7455 0.0000 0.0000 34558.7634 -155586.8077 299.1779 -190145.5711 -155487.1713 300.5813 -62.9690 -31.3677 562486.3657 8.2978 8.2772 PRESSURE: 8422000 224.166 49.049 308.11 49.0483 -274.03 111.669 308.109 111.667 -64.3024 GPRESSURE: 8422000 292.016 69.2563 315.44 5.72027 -262.083 94.7119 328.781 120.733 -45.8041 PRESSAVG: 8422000 43.9846 22.7137 20.8181 22.7137 -26.7387 42.5549 20.8181 42.5549 -16.2236 GPRESSAVG: 8422000 43.9613 22.6813 21.0343 22.4779 -26.7082 42.4224 20.5276 42.0725 -16.2812 TIMING: 8422000 CPU: 22153.7, 0.00259232/step Wall: 22153.7, 0.00259232/step, 1.1363 hours remaining, 210.960938 MB of memory in use. ENERGY: 8422000 664.2216 1898.6677 1855.2739 114.4635 -213126.9495 18283.1718 0.0000 0.0000 34491.3965 -155819.7546 298.5947 -190311.1511 -155727.0562 299.4906 -38.0556 -5.2903 562954.2399 0.3408 0.3240 PRESSURE: 8423000 -138.517 54.1659 48.1927 54.1661 -156.448 92.1267 48.1923 92.1276 23.9598 GPRESSURE: 8423000 -99.277 88.1299 0.293611 33.6446 -119.165 56.0832 20.188 104.579 48.0203 PRESSAVG: 8423000 12.5924 -1.8704 11.8585 -1.87036 34.6742 5.2487 11.8585 5.24871 -40.0733 GPRESSAVG: 8423000 12.3385 -1.90575 11.7656 -1.99601 34.8373 5.19921 11.9538 5.8646 -39.9394 TIMING: 8423000 CPU: 22156.3, 0.00258715/step Wall: 22156.3, 0.00258715/step, 1.13332 hours remaining, 210.960938 MB of memory in use. ENERGY: 8423000 640.7801 1934.4409 1851.7151 105.0386 -212681.2851 18005.6971 0.0000 0.0000 34425.3236 -155718.2897 298.0227 -190143.6133 -155634.7280 299.5854 -90.3352 -56.8072 561846.2526 2.3978 2.4121 PRESSURE: 8424000 -203.723 80.0493 -97.8065 80.0482 78.0031 -6.39646 -97.8067 -6.39701 -120.51 GPRESSURE: 8424000 -128.974 85.8158 -65.8094 85.4672 46.2607 7.00679 -80.3901 -95.4243 -72.2195 PRESSAVG: 8424000 1.93535 -7.95628 -19.5988 -7.95628 -18.9099 -20.1554 -19.5988 -20.1554 8.86039 GPRESSAVG: 8424000 2.12903 -8.27213 -19.8036 -7.72886 -19.2212 -20.4955 -19.3918 -20.1102 8.89985 TIMING: 8424000 CPU: 22158.9, 0.00258985/step Wall: 22158.9, 0.00258985/step, 1.13378 hours remaining, 210.960938 MB of memory in use. ENERGY: 8424000 647.0442 1892.4943 1844.0311 108.4113 -213161.5013 18065.5266 0.0000 0.0000 34421.1945 -156182.7993 297.9869 -190603.9938 -156091.4756 299.1176 -82.0765 -51.6443 561829.4871 -2.7047 -2.7308 LDB: ============= START OF LOAD BALANCING ============== 22163 LDB: ============== END OF LOAD BALANCING =============== 22163 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22163 LDB: ============= START OF LOAD BALANCING ============== 22163.3 LDB: Largest compute 5797 load 0.023671 is 19.7% of average load 0.120372 LDB: Average compute 0.001359 is 1.1% of average load 0.120372 LDB: TIME 22163.3 LOAD: AVG 0.120372 MAX 0.163999 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.551 MB LDB: TIME 22163.3 LOAD: AVG 0.120372 MAX 0.163999 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: TIME 22163.3 LOAD: AVG 0.120372 MAX 0.163999 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22163.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22163.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8425000 WRITING COORDINATES TO RESTART FILE AT STEP 8425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8425000 -90.0023 7.49158 21.7229 7.49139 127.615 38.2683 21.7232 38.2672 -136.867 GPRESSURE: 8425000 -37.9172 -35.9419 -7.41767 40.5448 137.563 -32.2364 6.33188 -24.5836 -97.2247 PRESSAVG: 8425000 -34.6533 25.0054 -1.35641 25.0054 6.51592 -45.1192 -1.35639 -45.1192 10.6243 GPRESSAVG: 8425000 -34.8148 24.8493 -1.27868 25.2879 6.68227 -45.1103 -1.30584 -45.1839 10.5482 TIMING: 8425000 CPU: 22161.6, 0.00272901/step Wall: 22161.6, 0.00272901/step, 1.19394 hours remaining, 213.269531 MB of memory in use. ENERGY: 8425000 639.4155 1850.2458 1830.8615 121.8474 -213015.8185 18155.6831 0.0000 0.0000 34572.5233 -155845.2419 299.2970 -190417.7652 -155748.5912 298.2302 -33.0847 0.8070 563646.9481 -5.8377 -5.8615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8425000 PRESSURE: 8426000 -28.4935 15.5275 37.5449 15.5273 -232.214 203.4 37.5452 203.401 -112.446 GPRESSURE: 8426000 34.1833 53.354 -12.3512 26.9828 -294.311 159.485 -14.7415 205.587 -9.36782 PRESSAVG: 8426000 -42.496 -15.7 8.68423 -15.7 14.7379 -9.85862 8.6842 -9.85861 17.8941 GPRESSAVG: 8426000 -42.7112 -15.0782 9.00415 -16.2877 14.5918 -9.77781 8.59883 -9.60157 18.29 TIMING: 8426000 CPU: 22164.2, 0.0025926/step Wall: 22164.2, 0.0025926/step, 1.13354 hours remaining, 213.410156 MB of memory in use. ENERGY: 8426000 623.8978 1899.9465 1853.0608 110.9083 -213056.5200 18176.2864 0.0000 0.0000 34800.5959 -155591.8244 301.2714 -190392.4203 -155492.4920 299.1342 -124.3843 -89.8319 564327.2633 -3.2880 -3.2765 PRESSURE: 8427000 -117.389 174.022 63.6918 174.022 -74.5876 99.2955 63.6929 99.2958 -88.3385 GPRESSURE: 8427000 -75.6483 121.745 -44.9111 190.425 -57.0758 68.7707 218.539 87.0232 -36.0705 PRESSAVG: 8427000 -8.32971 -33.6581 -10.1778 -33.6581 -27.2866 -2.12048 -10.1778 -2.12053 31.5407 GPRESSAVG: 8427000 -8.40736 -33.9809 -10.4787 -33.6177 -27.2503 -2.14211 -9.78199 -2.27392 31.3877 TIMING: 8427000 CPU: 22166.8, 0.00259122/step Wall: 22166.8, 0.00259122/step, 1.13222 hours remaining, 213.410156 MB of memory in use. ENERGY: 8427000 625.1187 1889.2654 1843.5865 118.2510 -212646.3432 18066.4901 0.0000 0.0000 34573.9882 -155529.6433 299.3097 -190103.6315 -155433.5193 299.5182 -93.4382 -56.2649 562479.1085 -1.3585 -1.4233 PRESSURE: 8428000 -72.7749 61.4855 -115.42 61.4848 -96.1343 -96.7247 -115.42 -96.724 218.127 GPRESSURE: 8428000 -78.9428 58.4134 -51.8932 -1.57005 -82.84 -75.246 -209.916 -86.3537 296.316 PRESSAVG: 8428000 6.65038 19.3181 -5.08192 19.3181 -2.9733 -7.2634 -5.08192 -7.26339 9.15061 GPRESSAVG: 8428000 6.69234 19.1427 -4.3284 19.3244 -2.83996 -7.21643 -5.64297 -7.09487 9.1465 TIMING: 8428000 CPU: 22169.4, 0.00259453/step Wall: 22169.4, 0.00259453/step, 1.13294 hours remaining, 213.410156 MB of memory in use. ENERGY: 8428000 591.6648 1879.7020 1837.2373 99.0348 -212888.2981 18193.6284 0.0000 0.0000 34667.6983 -155619.3324 300.1209 -190287.0307 -155517.2012 299.7240 16.4058 44.8443 563482.5117 4.2759 4.3330 LDB: ============= START OF LOAD BALANCING ============== 22173.5 LDB: ============== END OF LOAD BALANCING =============== 22173.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22173.5 LDB: ============= START OF LOAD BALANCING ============== 22173.8 LDB: Largest compute 5797 load 0.023879 is 19.8% of average load 0.120305 LDB: Average compute 0.001358 is 1.1% of average load 0.120305 LDB: TIME 22173.8 LOAD: AVG 0.120305 MAX 0.167213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.723 MB LDB: TIME 22173.8 LOAD: AVG 0.120305 MAX 0.167213 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.801 MB LDB: TIME 22173.8 LOAD: AVG 0.120305 MAX 0.167213 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22173.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22173.8 PRESSURE: 8429000 -169.802 94.147 226.112 94.1468 104.362 -10.8592 226.113 -10.8575 221.891 GPRESSURE: 8429000 -103.572 111.779 184.766 94.1218 76.8375 -10.916 225.813 32.7071 281.212 PRESSAVG: 8429000 22.2782 -7.22413 22.5991 -7.22413 -22.938 34.9867 22.5991 34.9867 9.64382 GPRESSAVG: 8429000 22.3509 -7.34177 22.0393 -7.09829 -22.857 34.7406 23.1168 35.194 9.51731 TIMING: 8429000 CPU: 22172, 0.00260664/step Wall: 22172, 0.00260664/step, 1.13751 hours remaining, 210.246094 MB of memory in use. ENERGY: 8429000 653.9199 1926.9205 1843.8920 117.7881 -213057.0515 18273.5698 0.0000 0.0000 34465.5405 -155775.4209 298.3708 -190240.9613 -155678.5793 299.3317 52.1505 84.8257 561294.1107 2.9947 3.0037 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8430000 WRITING COORDINATES TO RESTART FILE AT STEP 8430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8430000 -205.047 -59.8769 231.462 -59.8763 82.2796 114.601 231.461 114.6 102.574 GPRESSURE: 8430000 -148.232 -22.1334 131.861 -30.4247 93.3039 129.282 260.983 65.7941 121.788 PRESSAVG: 8430000 -14.0117 -10.5213 2.36112 -10.5213 9.95192 0.760833 2.36118 0.760805 13.339 GPRESSAVG: 8430000 -14.0211 -10.383 2.33143 -10.2144 9.78438 0.82894 2.45198 0.868007 13.2577 TIMING: 8430000 CPU: 22174.6, 0.00263973/step Wall: 22174.6, 0.00263973/step, 1.15122 hours remaining, 210.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8430000 644.9286 1868.6814 1860.1370 112.6640 -212851.7655 18157.7646 0.0000 0.0000 34509.3341 -155698.2557 298.7500 -190207.5898 -155600.0850 299.1528 -6.7309 22.2865 562136.2604 3.0931 3.0070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8430000 WRITING VELOCITIES TO RESTART FILE AT STEP 8430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8431000 -107.33 112.18 92.1136 112.181 -103.591 83.7431 92.113 83.7409 151.366 GPRESSURE: 8431000 -54.4035 95.0622 69.3574 81.2371 -117.993 95.4432 192.052 69.9833 207.423 PRESSAVG: 8431000 -22.8992 18.9522 -6.08685 18.9522 16.5708 -3.96244 -6.08684 -3.96246 12.78 GPRESSAVG: 8431000 -23.1028 19.2037 -6.39861 18.7723 16.6275 -3.96697 -6.18813 -4.45212 12.9466 TIMING: 8431000 CPU: 22177.2, 0.0026014/step Wall: 22177.2, 0.0026014/step, 1.13378 hours remaining, 210.445312 MB of memory in use. ENERGY: 8431000 615.2949 1931.1281 1841.3769 100.4357 -213221.1856 18399.1421 0.0000 0.0000 34813.2577 -155520.5503 301.3810 -190333.8079 -155432.8806 299.5875 -19.8517 11.6758 564821.0053 2.1505 2.1571 PRESSURE: 8432000 115.003 -37.8748 -159.281 -37.8759 -267.341 45.2974 -159.281 45.2976 88.775 GPRESSURE: 8432000 128.546 -51.8217 -143.812 2.51196 -252.508 -32.4977 -133.58 61.9057 155.738 PRESSAVG: 8432000 -1.03276 -17.6232 -11.7013 -17.6232 -20.828 -7.79276 -11.7013 -7.79274 13.5851 GPRESSAVG: 8432000 -1.20634 -18.0513 -11.2459 -17.6471 -20.9086 -8.05708 -11.758 -7.35379 13.8039 TIMING: 8432000 CPU: 22179.8, 0.0025924/step Wall: 22179.8, 0.0025924/step, 1.12914 hours remaining, 210.445312 MB of memory in use. ENERGY: 8432000 643.8563 1888.5063 1835.5221 105.7295 -212635.5586 18085.6071 0.0000 0.0000 34479.5893 -155596.7482 298.4925 -190076.3374 -155499.8079 299.3761 -21.1877 10.5919 562636.5735 -2.7586 -2.7704 LDB: ============= START OF LOAD BALANCING ============== 22184 LDB: ============== END OF LOAD BALANCING =============== 22184 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22184 LDB: ============= START OF LOAD BALANCING ============== 22184.2 LDB: Largest compute 5797 load 0.025030 is 20.8% of average load 0.120344 LDB: Average compute 0.001352 is 1.1% of average load 0.120344 LDB: TIME 22184.2 LOAD: AVG 0.120344 MAX 0.167938 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.352 MB LDB: TIME 22184.2 LOAD: AVG 0.120344 MAX 0.167938 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.352 MB LDB: TIME 22184.2 LOAD: AVG 0.120344 MAX 0.167938 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22184.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22184.2 PRESSURE: 8433000 -137.282 -50.3702 -38.77 -50.3692 24.8312 -77.215 -38.7699 -77.2163 80.0779 GPRESSURE: 8433000 -169.581 -10.678 15.147 -14.3364 70.628 -30.5365 34.4292 -210.808 160.52 PRESSAVG: 8433000 22.7383 4.44401 -23.2646 4.44404 -25.2065 -18.995 -23.2646 -18.995 23.0214 GPRESSAVG: 8433000 23.0401 4.28744 -23.3228 4.54638 -25.0055 -18.6871 -23.24 -19.4524 22.6755 TIMING: 8433000 CPU: 22182.4, 0.00260992/step Wall: 22182.4, 0.00260992/step, 1.13604 hours remaining, 212.609375 MB of memory in use. ENERGY: 8433000 618.1131 1842.6206 1878.8636 108.9121 -212945.4186 18071.0834 0.0000 0.0000 34353.7693 -156072.0565 297.4032 -190425.8258 -155972.3915 299.0524 -10.7911 20.5224 561544.3933 6.8511 6.9034 PRESSURE: 8434000 -68.5631 62.8904 147.858 62.8904 -117.508 -56.1065 147.857 -56.1059 -286.029 GPRESSURE: 8434000 -58.9701 39.4928 207.021 70.8424 -85.8582 -10.2232 137.53 -21.5828 -235.943 PRESSAVG: 8434000 -24.7378 -16.032 26.331 -16.0319 -13.2614 -22.6713 26.331 -22.6712 51.5202 GPRESSAVG: 8434000 -24.9641 -15.895 26.4844 -16.3631 -13.5435 -22.9015 26.1981 -22.3798 51.8793 TIMING: 8434000 CPU: 22185, 0.00259108/step Wall: 22185, 0.00259108/step, 1.12712 hours remaining, 212.621094 MB of memory in use. ENERGY: 8434000 635.9112 1810.0381 1843.7703 97.7281 -212661.9506 18036.6011 0.0000 0.0000 34451.4568 -155786.4450 298.2489 -190237.9017 -155693.2041 298.0394 -157.3668 -126.9236 562511.0287 4.5070 4.4572 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8435000 WRITING COORDINATES TO RESTART FILE AT STEP 8435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8435000 -284.188 -280.338 -87.8017 -280.336 -228.177 -36.3601 -87.8011 -36.3617 -246.988 GPRESSURE: 8435000 -184.791 -258.055 5.2549 -234.041 -207.666 -73.0559 -86.6324 0.639508 -251.764 PRESSAVG: 8435000 3.59516 3.30398 -41.8041 3.30402 -8.84171 39.0503 -41.8041 39.0503 13.586 GPRESSAVG: 8435000 3.85431 2.87225 -41.8613 3.34298 -9.0689 39.4201 -41.7288 38.6708 13.4472 TIMING: 8435000 CPU: 22187.6, 0.00260009/step Wall: 22187.6, 0.00260009/step, 1.13032 hours remaining, 212.621094 MB of memory in use. ENERGY: 8435000 665.2516 1890.7892 1864.9424 112.7610 -212804.2019 17920.2715 0.0000 0.0000 34511.8048 -155838.3813 298.7713 -190350.1862 -155748.9133 298.4543 -253.1175 -214.7402 562433.5566 2.7798 2.7442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8435000 WRITING VELOCITIES TO RESTART FILE AT STEP 8435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8436000 -311.759 -66.1271 -182.507 -66.1279 -252.736 -24.5781 -182.507 -24.5779 25.1333 GPRESSURE: 8436000 -259.063 -171.44 -114.067 -0.959734 -214.595 -81.2063 -236.732 72.8588 29.5119 PRESSAVG: 8436000 5.11055 -22.3104 6.22431 -22.3105 -34.9834 1.38303 6.2243 1.38298 24.5944 GPRESSAVG: 8436000 4.99957 -22.0994 6.36914 -22.3133 -34.8747 1.14295 6.32421 1.20109 24.4651 TIMING: 8436000 CPU: 22190.2, 0.00259641/step Wall: 22190.2, 0.00259641/step, 1.128 hours remaining, 212.621094 MB of memory in use. ENERGY: 8436000 665.4400 1920.9311 1841.3322 119.5698 -212373.7717 17927.6567 0.0000 0.0000 34285.6289 -155613.2130 296.8133 -189898.8419 -155518.1956 299.1917 -179.7871 -148.0485 564550.7007 -1.7595 -1.8034 LDB: ============= START OF LOAD BALANCING ============== 22194.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22194.4 LDB: =============== DONE WITH MIGRATION ================ 22194.4 LDB: ============= START OF LOAD BALANCING ============== 22194.6 LDB: Largest compute 5797 load 0.024186 is 20.1% of average load 0.120301 LDB: Average compute 0.001357 is 1.1% of average load 0.120301 LDB: TIME 22194.6 LOAD: AVG 0.120301 MAX 0.167493 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.164 MB LDB: TIME 22194.6 LOAD: AVG 0.120301 MAX 0.167493 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: TIME 22194.6 LOAD: AVG 0.120301 MAX 0.167493 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: ============== END OF LOAD BALANCING =============== 22194.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22194.6 PRESSURE: 8437000 318.985 57.7674 44.4574 57.7688 226.996 -99.5324 44.4577 -99.5315 -80.5273 GPRESSURE: 8437000 325.649 21.5076 -4.17465 73.0089 211.376 -105.985 22.228 -81.0016 27.8758 PRESSAVG: 8437000 12.4766 21.7467 0.151987 21.7467 -11.2281 10.3829 0.151981 10.3829 -14.0771 GPRESSAVG: 8437000 12.26 21.5752 -0.0521254 21.9567 -11.3701 10.268 0.0327074 10.7655 -14.0289 TIMING: 8437000 CPU: 22192.8, 0.00260821/step Wall: 22192.8, 0.00260821/step, 1.1324 hours remaining, 210.687500 MB of memory in use. ENERGY: 8437000 642.0911 1822.7656 1857.4866 107.5111 -213224.3673 18452.5064 0.0000 0.0000 34445.2455 -155896.7610 298.1951 -190342.0065 -155801.7469 299.2013 155.1512 188.3003 560889.8341 -4.2762 -4.3797 PRESSURE: 8438000 92.6302 1.16147 -50.5974 1.16042 -176.407 69.5835 -50.5975 69.5828 -246.527 GPRESSURE: 8438000 127.898 41.3597 -5.90406 -23.741 -158.249 18.8763 -74.986 100.905 -198.617 PRESSAVG: 8438000 35.4279 5.89291 -16.7102 5.89287 -1.62166 42.2073 -16.7102 42.2073 -20.9955 GPRESSAVG: 8438000 35.4431 6.04247 -16.4066 5.63371 -1.61079 42.3426 -17.0372 41.971 -21.1607 TIMING: 8438000 CPU: 22195.4, 0.0025882/step Wall: 22195.4, 0.0025882/step, 1.12299 hours remaining, 210.687500 MB of memory in use. ENERGY: 8438000 637.0114 1916.8824 1847.6971 105.5249 -212677.5126 18030.8115 0.0000 0.0000 34593.8381 -155545.7470 299.4815 -190139.5852 -155451.1837 299.1693 -110.1014 -76.3228 563464.0087 4.2703 4.2239 PRESSURE: 8439000 -100.096 -52.0266 -0.546362 -52.0256 130.26 -30.38 -0.54631 -30.3807 -238.631 GPRESSURE: 8439000 -29.958 116.015 -58.1142 -140.108 166.231 -12.0015 72.3024 -16.4425 -253.835 PRESSAVG: 8439000 -0.75018 5.32419 20.2428 5.3242 9.38374 -26.8659 20.2428 -26.8659 -21.9303 GPRESSAVG: 8439000 -0.743216 5.55736 19.9508 5.4584 9.45407 -27.094 20.6932 -26.6127 -21.8747 TIMING: 8439000 CPU: 22198, 0.00259126/step Wall: 22198, 0.00259126/step, 1.1236 hours remaining, 210.687500 MB of memory in use. ENERGY: 8439000 654.3317 1908.1379 1862.0482 109.9213 -213079.6586 18145.2354 0.0000 0.0000 34774.2192 -155625.7649 301.0431 -190399.9841 -155528.5604 299.9112 -69.4887 -39.1876 562944.7870 -4.4322 -4.3879 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8440000 WRITING COORDINATES TO RESTART FILE AT STEP 8440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8440000 22.8677 -129.325 -59.4709 -129.325 303.375 -121.695 -59.4699 -121.696 180.011 GPRESSURE: 8440000 63.3597 -48.9168 -128.829 -101.738 349.258 -113.01 -111.359 -72.2272 203.294 PRESSAVG: 8440000 -20.6098 19.5021 3.11159 19.5021 17.3028 -8.40134 3.1116 -8.40132 26.1401 GPRESSAVG: 8440000 -20.5799 19.7539 2.7308 19.0863 17.046 -8.30396 3.27247 -8.495 26.1555 TIMING: 8440000 CPU: 22200.7, 0.00265191/step Wall: 22200.7, 0.00265191/step, 1.14916 hours remaining, 210.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8440000 581.6204 1868.2357 1832.8113 95.6124 -212764.6924 18197.5030 0.0000 0.0000 34542.2128 -155646.6968 299.0346 -190188.9096 -155558.6309 299.4986 168.7515 205.3040 560850.1751 7.6110 7.5405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8440000 LDB: ============= START OF LOAD BALANCING ============== 22204.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22204.8 LDB: =============== DONE WITH MIGRATION ================ 22204.8 LDB: ============= START OF LOAD BALANCING ============== 22205.1 LDB: Largest compute 5797 load 0.023309 is 19.4% of average load 0.120246 LDB: Average compute 0.001359 is 1.1% of average load 0.120246 LDB: TIME 22205.1 LOAD: AVG 0.120246 MAX 0.167696 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.742 MB LDB: TIME 22205.1 LOAD: AVG 0.120246 MAX 0.167696 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.82 MB LDB: TIME 22205.1 LOAD: AVG 0.120246 MAX 0.167696 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22205.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22205.1 PRESSURE: 8441000 83.723 92.6188 -22.6019 92.6186 31.8889 32.3795 -22.6024 32.3792 -56.4531 GPRESSURE: 8441000 132.047 34.4381 43.2818 141.705 8.71982 -4.80565 -41.4634 86.347 17.6393 PRESSAVG: 8441000 -4.17483 8.39176 33.4435 8.39177 33.7213 5.4482 33.4435 5.44815 -3.22495 GPRESSAVG: 8441000 -4.33522 8.23632 33.7322 8.85318 33.9426 5.70838 33.6818 5.54743 -3.26607 TIMING: 8441000 CPU: 22203.3, 0.00260059/step Wall: 22203.3, 0.00260059/step, 1.1262 hours remaining, 210.621094 MB of memory in use. ENERGY: 8441000 597.4638 1877.9471 1832.5811 106.1127 -212645.3782 18080.3677 0.0000 0.0000 34749.9836 -155400.9222 300.8333 -190150.9057 -155306.7092 299.8541 19.7196 52.8021 562711.1580 8.7738 8.7804 PRESSURE: 8442000 -282.185 196.642 52.4605 196.642 -300.525 94.212 52.461 94.2108 -263.964 GPRESSURE: 8442000 -269.973 117.799 21.0046 249.694 -212.7 34.3966 120.134 47.9563 -262.6 PRESSAVG: 8442000 11.8536 10.5328 15.4712 10.5328 -14.9352 10.376 15.4712 10.3759 -5.81547 GPRESSAVG: 8442000 11.9676 10.9781 15.4177 10.2085 -15.24 10.1749 15.515 10.3931 -5.82134 TIMING: 8442000 CPU: 22205.8, 0.00258132/step Wall: 22205.8, 0.00258132/step, 1.11714 hours remaining, 210.824219 MB of memory in use. ENERGY: 8442000 649.3387 1908.5654 1845.0038 90.7010 -212399.4541 17897.7909 0.0000 0.0000 34430.4312 -155577.6232 298.0669 -190008.0544 -155488.1576 300.0849 -282.2247 -248.4243 565705.2792 -2.9657 -3.0312 PRESSURE: 8443000 -25.8525 15.5657 -144.18 15.5651 -76.0616 91.6032 -144.18 91.6029 32.2736 GPRESSURE: 8443000 -7.88942 50.5743 -126.702 2.3125 -23.0704 -12.9417 -158.544 74.4625 60.9696 PRESSAVG: 8443000 41.7549 30.8487 -4.80164 30.8487 -39.9136 -7.42214 -4.80166 -7.42212 12.1739 GPRESSAVG: 8443000 41.6292 30.8954 -4.96785 30.8056 -39.6555 -7.34538 -4.65002 -7.65374 12.1536 TIMING: 8443000 CPU: 22208.4, 0.00258551/step Wall: 22208.4, 0.00258551/step, 1.11823 hours remaining, 210.878906 MB of memory in use. ENERGY: 8443000 617.6902 1873.8383 1849.2370 112.1927 -212561.5923 18052.3330 0.0000 0.0000 34533.1420 -155523.1591 298.9561 -190056.3010 -155429.1844 299.6463 -23.2135 10.0033 562432.0335 4.6717 4.7091 PRESSURE: 8444000 -237.507 30.5449 7.97074 30.5455 -133.074 -73.5538 7.97035 -73.5553 -64.011 GPRESSURE: 8444000 -177.934 54.1865 4.47822 -5.2031 -72.4732 -64.0266 -1.16584 13.9494 -84.4924 PRESSAVG: 8444000 22.7346 6.58906 22.3406 6.58909 7.24486 6.86727 22.3406 6.86728 -17.986 GPRESSAVG: 8444000 22.9921 6.52078 22.4362 6.76747 6.89277 7.0529 22.0638 7.25393 -17.9263 TIMING: 8444000 CPU: 22211, 0.00258723/step Wall: 22211, 0.00258723/step, 1.11826 hours remaining, 210.878906 MB of memory in use. ENERGY: 8444000 645.0168 1897.3302 1857.7842 102.0255 -212807.6871 17883.6443 0.0000 0.0000 34804.8080 -155617.0781 301.3079 -190421.8861 -155513.9074 299.4797 -144.8638 -111.6331 562563.2607 3.9978 3.9862 LDB: ============= START OF LOAD BALANCING ============== 22215.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22215.1 LDB: =============== DONE WITH MIGRATION ================ 22215.1 LDB: ============= START OF LOAD BALANCING ============== 22215.4 LDB: Largest compute 5797 load 0.024165 is 20.1% of average load 0.120309 LDB: Average compute 0.001350 is 1.1% of average load 0.120309 LDB: TIME 22215.4 LOAD: AVG 0.120309 MAX 0.166396 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.469 MB LDB: TIME 22215.4 LOAD: AVG 0.120309 MAX 0.166396 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.668 MB LDB: TIME 22215.4 LOAD: AVG 0.120309 MAX 0.166396 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.668 MB LDB: ============== END OF LOAD BALANCING =============== 22215.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22215.4 PRESSURE: 8445000 79.9781 -106.732 -103.198 -106.732 -105.407 -135.132 -103.198 -135.132 -80.8624 GPRESSURE: 8445000 154.247 -81.7612 -110.939 -83.0385 -63.023 -111.795 -68.5255 -146.366 -80.7696 PRESSAVG: 8445000 20.8822 4.55577 5.49955 4.5558 -31.1178 -24.1988 5.49957 -24.1988 13.0667 GPRESSAVG: 8445000 21.1686 4.41769 5.77759 4.40541 -31.4679 -24.3635 5.57483 -24.6365 13.2847 TIMING: 8445000 CPU: 22213.6, 0.00259846/step Wall: 22213.6, 0.00259846/step, 1.12239 hours remaining, 211.132812 MB of memory in use. ENERGY: 8445000 623.4985 1882.7420 1829.8424 104.9602 -212566.9740 17977.3246 0.0000 0.0000 34399.8198 -155748.7864 297.8019 -190148.6062 -155654.4841 299.7383 -35.4304 3.4847 562620.2646 0.9437 0.9952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8445000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8445000 WRITING COORDINATES TO RESTART FILE AT STEP 8445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8446000 154.605 -18.4394 -33.235 -18.4385 -243.351 146.004 -33.2348 146.006 170.03 GPRESSURE: 8446000 161.887 20.0308 1.69701 -60.9233 -188.083 47.4182 -53.0918 127.707 202.889 PRESSAVG: 8446000 21.3466 31.1136 -0.203825 31.1136 -34.1389 3.06373 -0.203824 3.06371 -1.32314 GPRESSAVG: 8446000 21.4325 31.3683 0.216705 31.0643 -34.1838 2.92638 -0.769372 3.29891 -1.36459 TIMING: 8446000 CPU: 22216.2, 0.00262345/step Wall: 22216.2, 0.00262345/step, 1.13246 hours remaining, 211.203125 MB of memory in use. ENERGY: 8446000 645.4139 1905.8288 1827.4083 100.9366 -213112.8605 18350.0710 0.0000 0.0000 34567.1348 -155716.0670 299.2503 -190283.2019 -155624.2639 298.8626 27.0946 58.8976 562395.3642 -4.7051 -4.7053 PRESSURE: 8447000 102.155 -23.236 128.873 -23.2364 -109.66 91.8699 128.873 91.8703 -131.175 GPRESSURE: 8447000 136.154 -24.4176 116.301 -66.9275 -59.6373 31.8823 165.367 103.155 -117.358 PRESSAVG: 8447000 3.61207 -2.93754 0.418163 -2.93757 -19.9865 -17.402 0.418196 -17.402 11.9315 GPRESSAVG: 8447000 3.56698 -2.88326 -0.0859113 -2.82636 -19.9715 -17.6398 1.02604 -17.5977 11.922 TIMING: 8447000 CPU: 22218.8, 0.00259396/step Wall: 22218.8, 0.00259396/step, 1.119 hours remaining, 211.203125 MB of memory in use. ENERGY: 8447000 616.2876 1873.0724 1846.3095 101.4467 -212938.4261 18122.0204 0.0000 0.0000 34621.2678 -155758.0218 299.7190 -190379.2896 -155656.7540 299.2056 -46.2270 -13.6136 563275.4768 -1.4810 -1.4942 PRESSURE: 8448000 38.7007 85.2404 -25.1535 85.2402 -61.2679 -9.21681 -25.1539 -9.21669 -217.617 GPRESSURE: 8448000 80.7112 62.3297 61.7559 66.3028 -49.0932 -76.7309 -45.3167 6.89727 -162.699 PRESSAVG: 8448000 4.44917 8.55065 31.946 8.55065 23.3827 -14.8899 31.946 -14.8898 -24.687 GPRESSAVG: 8448000 4.53334 8.61846 32.5622 8.55997 23.2 -14.6152 31.8 -15.102 -24.5236 TIMING: 8448000 CPU: 22221.4, 0.00259215/step Wall: 22221.4, 0.00259215/step, 1.1175 hours remaining, 211.203125 MB of memory in use. ENERGY: 8448000 656.8409 1850.6100 1832.2607 115.6477 -212841.1887 18119.5219 0.0000 0.0000 34681.0825 -155585.2250 300.2368 -190266.3075 -155487.8550 298.9846 -80.0615 -43.6935 564034.7122 1.0483 1.0699 LDB: ============= START OF LOAD BALANCING ============== 22225.6 LDB: ============== END OF LOAD BALANCING =============== 22225.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22225.6 LDB: ============= START OF LOAD BALANCING ============== 22225.8 LDB: Largest compute 5797 load 0.025408 is 21.1% of average load 0.120369 LDB: Average compute 0.001352 is 1.1% of average load 0.120369 LDB: TIME 22225.8 LOAD: AVG 0.120369 MAX 0.167412 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.207 MB LDB: TIME 22225.8 LOAD: AVG 0.120369 MAX 0.167412 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.219 MB LDB: TIME 22225.8 LOAD: AVG 0.120369 MAX 0.167412 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.219 MB LDB: ============== END OF LOAD BALANCING =============== 22225.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22225.8 PRESSURE: 8449000 164.225 -32.8296 203.512 -32.8294 -52.3347 -136.001 203.511 -136.003 -150.103 GPRESSURE: 8449000 225.639 -28.0972 119.49 -28.3209 -37.7416 -108.8 189.033 -120.529 -141.013 PRESSAVG: 8449000 20.385 53.2848 23.4005 53.2848 -10.8061 4.93537 23.4005 4.9354 -2.7578 GPRESSAVG: 8449000 20.4425 53.1949 22.6956 53.4842 -10.812 5.08924 23.6828 5.03938 -2.91235 TIMING: 8449000 CPU: 22224, 0.00260148/step Wall: 22224, 0.00260148/step, 1.12081 hours remaining, 210.824219 MB of memory in use. ENERGY: 8449000 670.8014 1821.4584 1836.0564 106.8471 -213193.7716 18297.5191 0.0000 0.0000 34560.1532 -155900.9359 299.1899 -190461.0892 -155803.7558 299.1846 -12.7377 15.6282 563132.9567 2.2737 2.2394 PRESSURE: 8450000 91.2233 30.3668 180.716 30.3677 144.483 -16.2848 180.715 -16.286 53.6805 GPRESSURE: 8450000 82.1078 12.8472 129.18 -88.8899 172.038 -49.4374 254.218 30.6841 135.36 PRESSAVG: 8450000 18.7445 -1.64779 2.49868 -1.6478 7.15911 8.25583 2.4987 8.25583 -12.9381 GPRESSAVG: 8450000 18.5184 -1.50037 2.80808 -1.76671 7.37744 8.3053 2.39015 8.51429 -12.8262 TIMING: 8450000 CPU: 22226.6, 0.00259548/step Wall: 22226.6, 0.00259548/step, 1.1175 hours remaining, 210.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8450000 642.0956 1860.1548 1865.4358 99.7534 -212942.6244 18291.9540 0.0000 0.0000 34562.1917 -155621.0391 299.2075 -190183.2308 -155526.1473 298.8605 96.4624 129.8355 562428.6973 4.3219 4.3565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8450000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8450000 WRITING COORDINATES TO RESTART FILE AT STEP 8450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8451000 -153.038 128.968 -136.632 128.968 -63.3274 15.5458 -136.633 15.5445 118.308 GPRESSURE: 8451000 -139.067 87.1511 -15.2957 132.072 7.03894 76.8696 -213.074 -5.88888 130.811 PRESSAVG: 8451000 18.0292 -18.6593 -2.79569 -18.6593 -22.7661 28.7796 -2.7957 28.7796 10.8013 GPRESSAVG: 8451000 18.0736 -18.5623 -2.78266 -18.7065 -22.4745 29.1975 -2.79256 28.6478 10.5153 TIMING: 8451000 CPU: 22229.2, 0.00260678/step Wall: 22229.2, 0.00260678/step, 1.12164 hours remaining, 210.878906 MB of memory in use. ENERGY: 8451000 642.2024 1885.6788 1835.2591 99.8324 -212829.2319 18042.1553 0.0000 0.0000 34453.4388 -155870.6650 298.2661 -190324.1038 -155773.5009 299.2958 -32.6860 -0.4057 562726.4983 2.0215 2.0381 PRESSURE: 8452000 -18.6383 -81.8658 178.857 -81.8659 -11.8512 97.2925 178.857 97.2921 305.018 GPRESSURE: 8452000 34.755 7.45247 141.043 -138.986 60.8436 75.9246 161.95 100.153 290.85 PRESSAVG: 8452000 -11.8845 -5.4917 -2.4479 -5.49172 11.0896 -1.07063 -2.44791 -1.07065 8.10402 GPRESSAVG: 8452000 -11.666 -5.75911 -2.97816 -5.37378 10.8061 -1.0385 -2.24339 -1.08217 8.09461 TIMING: 8452000 CPU: 22231.8, 0.00259009/step Wall: 22231.8, 0.00259009/step, 1.11374 hours remaining, 210.890625 MB of memory in use. ENERGY: 8452000 674.7200 1887.7554 1849.5609 104.1569 -213339.4210 18397.3253 0.0000 0.0000 34467.2879 -155958.6146 298.3860 -190425.9025 -155867.0873 298.7653 91.5095 128.8161 562625.6679 2.4364 2.4116 LDB: ============= START OF LOAD BALANCING ============== 22235.9 LDB: ============== END OF LOAD BALANCING =============== 22235.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22235.9 LDB: ============= START OF LOAD BALANCING ============== 22236.2 LDB: Largest compute 5797 load 0.024858 is 20.7% of average load 0.120298 LDB: Average compute 0.001356 is 1.1% of average load 0.120298 LDB: TIME 22236.2 LOAD: AVG 0.120298 MAX 0.164943 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 22236.2 LOAD: AVG 0.120298 MAX 0.164943 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 22236.2 LOAD: AVG 0.120298 MAX 0.164943 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: ============== END OF LOAD BALANCING =============== 22236.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22236.2 PRESSURE: 8453000 30.3598 -30.7357 144.73 -30.7353 184.132 24.8114 144.729 24.8119 -314.453 GPRESSURE: 8453000 60.4107 47.0638 79.8833 12.4172 197.223 89.0088 127.428 40.5022 -263.686 PRESSAVG: 8453000 35.4085 -0.257707 -31.5238 -0.257692 -19.1235 -7.24216 -31.5238 -7.24221 -14.0289 GPRESSAVG: 8453000 35.3234 0.208384 -31.4998 -0.0841348 -18.9321 -7.54663 -31.5813 -6.97135 -14.0331 TIMING: 8453000 CPU: 22234.4, 0.00260389/step Wall: 22234.4, 0.00260389/step, 1.11895 hours remaining, 211.476562 MB of memory in use. ENERGY: 8453000 643.7356 1926.3593 1845.2056 99.9185 -213121.7384 18389.6372 0.0000 0.0000 34458.9902 -155757.8920 298.3141 -190216.8822 -155656.8353 298.7552 -33.3201 -2.0173 564142.6479 0.7521 0.7861 PRESSURE: 8454000 131.275 -30.832 -222.603 -30.8321 62.0093 -104.755 -222.604 -104.755 481.776 GPRESSURE: 8454000 150.164 62.1441 -226.919 -35.3988 104.483 -62.2033 -229.338 -103.009 507.051 PRESSAVG: 8454000 -30.5655 10.0922 -20.1108 10.0922 -14.9862 -9.47551 -20.1108 -9.47546 40.5637 GPRESSAVG: 8454000 -30.5432 9.77961 -19.5969 9.71778 -14.9744 -9.30396 -20.366 -9.62061 40.4458 TIMING: 8454000 CPU: 22237, 0.00258842/step Wall: 22237, 0.00258842/step, 1.11158 hours remaining, 211.679688 MB of memory in use. ENERGY: 8454000 623.9153 1877.6504 1843.2707 100.4893 -213340.5802 18514.1977 0.0000 0.0000 34635.2577 -155745.7991 299.8401 -190381.0568 -155648.4496 298.5558 225.0201 253.8993 561219.5969 -1.6626 -1.6906 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8455000 WRITING COORDINATES TO RESTART FILE AT STEP 8455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8455000 -138.248 -79.2116 -45.1645 -79.2109 -147.21 -70.3296 -45.1648 -70.33 -151.676 GPRESSURE: 8455000 -149.036 -134.191 59.3982 -66.6048 -94.1139 -17.9383 -66.7607 -25.4978 -86.0128 PRESSAVG: 8455000 23.0237 14.9059 -7.5052 14.9059 -3.08664 3.25302 -7.50518 3.25297 -24.9606 GPRESSAVG: 8455000 23.1765 14.9744 -7.87302 15.2844 -2.84258 3.20053 -7.85067 3.31642 -25.2751 TIMING: 8455000 CPU: 22239.6, 0.00263709/step Wall: 22239.6, 0.00263709/step, 1.13175 hours remaining, 211.679688 MB of memory in use. ENERGY: 8455000 657.4201 1868.6715 1850.7643 114.9951 -212749.4129 18005.9596 0.0000 0.0000 34689.9755 -155561.6268 300.3138 -190251.6023 -155462.9688 299.2115 -145.7117 -109.7208 562352.1044 -1.6745 -1.6470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8455000 PRESSURE: 8456000 139.359 65.2701 -17.0258 65.2695 251.375 -34.9639 -17.026 -34.9628 199.218 GPRESSURE: 8456000 177.938 61.3903 55.4225 4.52038 254.158 -34.0902 -108.188 -45.4829 265.608 PRESSAVG: 8456000 -1.69896 -5.77098 12.1871 -5.77099 15.7949 4.79171 12.1871 4.79175 -1.86257 GPRESSAVG: 8456000 -2.02506 -6.16253 12.0136 -5.98046 15.6206 4.85776 12.7145 4.54603 -1.52782 TIMING: 8456000 CPU: 22242.2, 0.00258857/step Wall: 22242.2, 0.00258857/step, 1.11021 hours remaining, 211.679688 MB of memory in use. ENERGY: 8456000 657.8543 1941.0662 1866.1552 117.6583 -213607.8772 18501.1133 0.0000 0.0000 34671.2761 -155852.7539 300.1519 -190524.0299 -155769.0078 299.2302 196.6507 232.5679 561714.7826 4.0778 4.0226 LDB: ============= START OF LOAD BALANCING ============== 22246.4 LDB: ============== END OF LOAD BALANCING =============== 22246.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22246.4 LDB: ============= START OF LOAD BALANCING ============== 22246.6 LDB: Largest compute 5797 load 0.024810 is 20.6% of average load 0.120334 LDB: Average compute 0.001356 is 1.1% of average load 0.120334 LDB: TIME 22246.6 LOAD: AVG 0.120334 MAX 0.165861 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.734 MB LDB: TIME 22246.6 LOAD: AVG 0.120334 MAX 0.165861 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.805 MB LDB: TIME 22246.6 LOAD: AVG 0.120334 MAX 0.165861 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.805 MB LDB: ============== END OF LOAD BALANCING =============== 22246.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22246.6 PRESSURE: 8457000 -119.496 20.2121 -45.699 20.2115 317.576 -54.9627 -45.699 -54.9643 -301.203 GPRESSURE: 8457000 -51.9194 -32.0571 -0.927233 71.4235 303.949 -101.019 -90.4749 17.8044 -251.283 PRESSAVG: 8457000 -7.47046 -1.02593 19.2256 -1.02591 1.36243 -12.2771 19.2256 -12.2771 12.7912 GPRESSAVG: 8457000 -7.28649 -0.75115 19.1495 -1.03302 1.19402 -12.7672 19.1726 -12.0988 12.8759 TIMING: 8457000 CPU: 22244.8, 0.00260466/step Wall: 22244.8, 0.00260466/step, 1.11639 hours remaining, 212.433594 MB of memory in use. ENERGY: 8457000 598.6792 1917.7893 1856.2805 104.4123 -212950.7769 18080.9185 0.0000 0.0000 34407.7955 -155984.9016 297.8709 -190392.6971 -155879.9964 298.9819 -34.3743 0.2488 563141.6963 2.2277 2.2611 PRESSURE: 8458000 154.527 -80.6932 -17.5197 -80.6935 -235.211 12.0516 -17.5203 12.0512 -145.685 GPRESSURE: 8458000 127.399 -46.4635 -76.465 -92.2352 -132.304 20.6508 20.0359 40.5828 -107.235 PRESSAVG: 8458000 3.90367 2.57919 4.92382 2.57917 22.1234 -1.26131 4.92385 -1.26137 -24.187 GPRESSAVG: 8458000 3.91408 2.81933 5.08998 2.60815 22.2319 -1.13972 5.02198 -1.26161 -24.1081 TIMING: 8458000 CPU: 22247.4, 0.00258786/step Wall: 22247.4, 0.00258786/step, 1.10847 hours remaining, 212.644531 MB of memory in use. ENERGY: 8458000 651.5908 1889.3244 1842.3909 102.3045 -213153.6681 18381.6721 0.0000 0.0000 34331.1506 -155955.2346 297.2074 -190286.3853 -155868.9543 298.3049 -75.4565 -37.3801 562526.9620 0.6134 0.6793 PRESSURE: 8459000 -167.696 61.69 54.7072 61.6886 -29.2777 49.7067 54.7071 49.7065 -162.023 GPRESSURE: 8459000 -151.485 138.061 14.1205 -20.8145 75.1077 -7.92574 75.09 105.91 -188.98 PRESSAVG: 8459000 -29.8191 -10.93 -24.8071 -10.9301 8.12837 -19.0872 -24.807 -19.0872 14.9384 GPRESSAVG: 8459000 -29.6943 -10.8418 -24.4819 -10.8256 7.9733 -18.9731 -24.8186 -19.2476 14.9022 TIMING: 8459000 CPU: 22250, 0.00259597/step Wall: 22250, 0.00259597/step, 1.11122 hours remaining, 212.644531 MB of memory in use. ENERGY: 8459000 678.0348 1864.1730 1841.9532 105.1100 -213236.4252 18191.0772 0.0000 0.0000 34665.4257 -155890.6512 300.1013 -190556.0769 -155800.9853 298.7300 -119.6655 -88.4523 562373.8154 -2.2508 -2.2729 PRESSURE: 8460000 -109.878 74.6101 62.4999 74.6109 80.6356 129.176 62.5 129.177 64.8405 GPRESSURE: 8460000 -71.0964 109.871 100.617 163.033 126.341 224.243 57.8195 46.1648 94.2361 PRESSAVG: 8460000 -33.8007 -14.02 10.7193 -14.02 43.6645 -2.37317 10.7193 -2.37318 2.86375 GPRESSAVG: 8460000 -33.8316 -14.4872 10.6008 -13.7348 43.8544 -2.55198 10.4521 -2.14735 2.81108 TIMING: 8460000 CPU: 22252.6, 0.00259209/step Wall: 22252.6, 0.00259209/step, 1.10884 hours remaining, 212.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8460000 632.0813 1849.3355 1854.4037 120.4229 -212979.6796 18142.0614 0.0000 0.0000 34715.4941 -155665.8806 300.5347 -190381.3747 -155578.5615 299.3095 11.8661 49.8270 561243.9925 4.2425 4.2780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8460000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8460000 WRITING COORDINATES TO RESTART FILE AT STEP 8460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22256.8 LDB: ============== END OF LOAD BALANCING =============== 22256.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22256.8 LDB: ============= START OF LOAD BALANCING ============== 22257 LDB: Largest compute 5797 load 0.024266 is 20.2% of average load 0.120386 LDB: Average compute 0.001359 is 1.1% of average load 0.120386 LDB: TIME 22257.1 LOAD: AVG 0.120386 MAX 0.166213 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 22257.1 LOAD: AVG 0.120386 MAX 0.166213 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 22257.1 LOAD: AVG 0.120386 MAX 0.166213 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: ============== END OF LOAD BALANCING =============== 22257.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22257.1 PRESSURE: 8461000 144.548 145.72 28.7868 145.721 191.105 -93.1391 28.7862 -93.1385 -44.0992 GPRESSURE: 8461000 143.185 40.9506 -32.7501 173.13 234.449 -116.237 114.573 60.3767 3.77968 PRESSAVG: 8461000 -38.4248 12.4402 -12.9609 12.4402 31.3807 14.8818 -12.9609 14.8818 6.74692 GPRESSAVG: 8461000 -38.6715 12.1955 -13.3126 12.4057 31.4544 15.1286 -12.2894 14.7317 6.89713 TIMING: 8461000 CPU: 22255.2, 0.0026436/step Wall: 22255.2, 0.0026436/step, 1.13014 hours remaining, 210.953125 MB of memory in use. ENERGY: 8461000 621.4503 1872.9297 1863.3317 107.9574 -212740.3471 18223.1210 0.0000 0.0000 34644.9272 -155406.6299 299.9238 -190051.5571 -155310.0313 299.6446 97.1844 127.1379 562742.5399 -0.0991 -0.1067 PRESSURE: 8462000 258.688 9.25864 92.8129 9.25878 -98.2141 102.9 92.8128 102.9 -249.234 GPRESSURE: 8462000 261.911 14.5472 44.9462 5.01144 -12.009 70.6716 92.6263 106.227 -232.452 PRESSAVG: 8462000 8.53694 -15.0125 -50.5036 -15.0125 0.756204 -0.212627 -50.5037 -0.212627 8.28681 GPRESSAVG: 8462000 8.84698 -14.9971 -50.0103 -14.8414 0.559895 -0.226252 -50.9471 -0.288186 8.22473 TIMING: 8462000 CPU: 22257.8, 0.00258121/step Wall: 22257.8, 0.00258121/step, 1.10275 hours remaining, 210.953125 MB of memory in use. ENERGY: 8462000 654.8505 1820.1819 1842.2378 104.8982 -212937.4518 18162.0659 0.0000 0.0000 34457.7348 -155895.4827 298.3033 -190353.2175 -155799.0448 299.6158 -29.5869 5.8165 560951.4029 5.8600 5.8772 PRESSURE: 8463000 -197.753 143.413 68.032 143.414 -241.439 -33.5127 68.0316 -33.5115 -352.731 GPRESSURE: 8463000 -177.597 97.4106 69.9199 99.1748 -201.256 -97.6108 64.2906 77.2988 -317.32 PRESSAVG: 8463000 15.8095 3.04271 5.76526 3.0427 -23.9598 -18.2776 5.76524 -18.2776 21.8654 GPRESSAVG: 8463000 15.9507 3.40934 5.66085 2.80444 -23.7365 -18.5472 5.91803 -18.0615 21.5803 TIMING: 8463000 CPU: 22260.4, 0.00258886/step Wall: 22260.4, 0.00258886/step, 1.1053 hours remaining, 210.953125 MB of memory in use. ENERGY: 8463000 638.9906 1864.7708 1825.4861 92.6799 -212970.8170 18040.2238 0.0000 0.0000 34425.8787 -156082.7870 298.0275 -190508.6657 -155986.8125 298.3214 -263.9745 -232.0577 561776.7068 4.5717 4.5982 PRESSURE: 8464000 147.849 131.303 -32.7696 131.303 23.2676 77.8245 -32.7692 77.8242 -11.3377 GPRESSURE: 8464000 99.52 140.656 -28.9375 92.0476 72.8127 13.9013 -77.5221 120.924 80.6391 PRESSAVG: 8464000 -16.2271 29.9245 -5.89572 29.9245 23.8969 13.1082 -5.89569 13.1082 -15.1513 GPRESSAVG: 8464000 -16.3869 30.0589 -5.84307 29.7965 23.7019 13.3817 -5.76331 13.0379 -14.7326 TIMING: 8464000 CPU: 22263, 0.00259473/step Wall: 22263, 0.00259473/step, 1.10709 hours remaining, 211.093750 MB of memory in use. ENERGY: 8464000 597.0734 1889.4672 1861.1794 108.4250 -212923.1728 18382.6124 0.0000 0.0000 34602.4504 -155481.9650 299.5561 -190084.4153 -155384.6355 299.3656 53.2598 84.3240 562276.8789 -2.4939 -2.4725 LDB: ============= START OF LOAD BALANCING ============== 22267.2 LDB: ============== END OF LOAD BALANCING =============== 22267.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22267.2 LDB: ============= START OF LOAD BALANCING ============== 22267.4 LDB: Largest compute 5797 load 0.022548 is 18.7% of average load 0.120364 LDB: Average compute 0.001356 is 1.1% of average load 0.120364 LDB: TIME 22267.4 LOAD: AVG 0.120364 MAX 0.166984 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 22267.4 LOAD: AVG 0.120364 MAX 0.166984 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.453 MB LDB: TIME 22267.4 LOAD: AVG 0.120364 MAX 0.166984 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22267.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22267.4 PRESSURE: 8465000 180.584 -38.0396 9.36163 -38.0405 -72.6533 -171.786 9.36162 -171.785 162.475 GPRESSURE: 8465000 223.48 -34.5924 87.7523 -54.8453 -54.0445 -214.968 -49.4956 -94.2635 189.096 PRESSAVG: 8465000 10.9592 27.5464 -28.5885 27.5464 28.7078 52.5533 -28.5885 52.5532 -31.7542 GPRESSAVG: 8465000 11.0931 27.1723 -28.7643 28.0659 28.6766 52.9176 -28.6467 52.4942 -32.1412 TIMING: 8465000 CPU: 22265.6, 0.00260394/step Wall: 22265.6, 0.00260394/step, 1.11029 hours remaining, 210.695312 MB of memory in use. ENERGY: 8465000 628.2108 1820.3587 1833.3129 116.7445 -213193.9686 18364.1019 0.0000 0.0000 34741.5055 -155689.7342 300.7599 -190431.2397 -155592.9311 299.7467 90.1352 119.5105 561722.2289 2.6376 2.5428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8465000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8465000 WRITING COORDINATES TO RESTART FILE AT STEP 8465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8466000 -62.235 88.7728 -9.84394 88.7729 51.1339 -34.0107 -9.84344 -34.0092 61.2322 GPRESSURE: 8466000 27.018 69.9072 -64.0011 130.396 49.5732 -88.9634 -23.1621 -62.5756 87.9364 PRESSAVG: 8466000 -5.62868 12.6895 -29.8221 12.6895 16.2088 11.3842 -29.8221 11.3841 -0.896071 GPRESSAVG: 8466000 -5.55118 13.2265 -29.6197 11.9409 15.9692 11.2619 -29.9262 11.6566 -0.742496 TIMING: 8466000 CPU: 22268.8, 0.00321235/step Wall: 22268.8, 0.00321235/step, 1.36882 hours remaining, 210.968750 MB of memory in use. ENERGY: 8466000 657.4195 1858.2973 1815.0743 119.0211 -213022.6388 18148.0928 0.0000 0.0000 34750.7123 -155674.0215 300.8396 -190424.7338 -155577.4174 299.9216 16.7104 54.8425 563988.7445 3.2280 3.2252 PRESSURE: 8467000 -299.977 -81.7148 28.3327 -81.7157 224.792 146.499 28.3311 146.499 184.699 GPRESSURE: 8467000 -224.863 -69.4951 0.277784 -31.0578 247.352 155.825 36.188 245.306 193.988 PRESSAVG: 8467000 4.75417 11.7614 29.7469 11.7614 -1.62135 58.472 29.7469 58.472 -27.3315 GPRESSAVG: 8467000 4.51283 11.6552 29.5039 11.976 -1.467 58.3119 30.0378 58.3936 -27.4461 TIMING: 8467000 CPU: 22271.4, 0.00259331/step Wall: 22271.4, 0.00259331/step, 1.10432 hours remaining, 210.968750 MB of memory in use. ENERGY: 8467000 643.7215 1896.9263 1864.7408 115.8877 -213084.5861 18358.1549 0.0000 0.0000 34312.4367 -155892.7182 297.0454 -190205.1549 -155804.8574 298.7114 36.5048 72.1591 563432.5305 -8.0662 -8.1334 PRESSURE: 8468000 -126.415 -158.284 -27.9755 -158.284 -103.452 46.0365 -27.9751 46.0376 -206.198 GPRESSURE: 8468000 -110.94 -212.082 25.9528 -116.624 -79.2724 129.23 11.4411 -33.9296 -151.312 PRESSAVG: 8468000 -14.6088 10.8919 24.831 10.8919 44.9804 39.7599 24.831 39.7599 -38.4607 GPRESSAVG: 8468000 -14.5547 10.8508 25.0771 11.1825 44.9207 39.6457 24.6948 39.7377 -38.2045 TIMING: 8468000 CPU: 22274, 0.00259431/step Wall: 22274, 0.00259431/step, 1.10402 hours remaining, 210.968750 MB of memory in use. ENERGY: 8468000 637.9543 1883.3451 1841.6954 117.6579 -212747.3267 17732.9591 0.0000 0.0000 34552.1281 -155981.5869 299.1204 -190533.7149 -155891.1066 298.2573 -145.3548 -113.8418 561082.5204 -2.6964 -2.6128 LDB: ============= START OF LOAD BALANCING ============== 22278.2 LDB: ============== END OF LOAD BALANCING =============== 22278.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22278.2 LDB: ============= START OF LOAD BALANCING ============== 22278.4 LDB: Largest compute 5797 load 0.024954 is 20.7% of average load 0.120389 LDB: Average compute 0.001360 is 1.1% of average load 0.120389 LDB: TIME 22278.4 LOAD: AVG 0.120389 MAX 0.164845 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 22278.4 LOAD: AVG 0.120389 MAX 0.164845 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: TIME 22278.4 LOAD: AVG 0.120389 MAX 0.164845 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: ============== END OF LOAD BALANCING =============== 22278.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22278.4 PRESSURE: 8469000 118.291 33.4912 -85.3994 33.4924 -89.3654 -96.2394 -85.4003 -96.2386 -255.618 GPRESSURE: 8469000 123.106 25.6075 -168.798 71.5311 -31.5824 -120.914 -89.8056 -67.2294 -218.989 PRESSAVG: 8469000 -14.7861 0.769302 2.30176 0.769284 21.4369 -4.4155 2.3018 -4.41548 -2.19904 GPRESSAVG: 8469000 -14.8057 0.879035 2.84544 0.800654 21.5233 -4.31927 2.36186 -4.14007 -2.32414 TIMING: 8469000 CPU: 22276.6, 0.0026027/step Wall: 22276.6, 0.0026027/step, 1.10687 hours remaining, 211.093750 MB of memory in use. ENERGY: 8469000 668.6722 1851.3837 1832.2501 111.2423 -213169.0465 18453.6108 0.0000 0.0000 34559.1042 -155692.7834 299.1808 -190251.8876 -155601.4259 298.8134 -75.5641 -42.4884 563625.9417 1.4839 1.4645 PRESSURE: 8470000 -265.662 -91.8868 120.077 -91.8865 -274.253 -60.4518 120.077 -60.453 56.159 GPRESSURE: 8470000 -252.35 -80.792 -28.2971 -156.231 -208.516 -11.5506 148.541 -91.5501 75.5436 PRESSAVG: 8470000 -33.3092 -12.5606 16.9791 -12.5606 23.3133 41.0685 16.9791 41.0685 15.1725 GPRESSAVG: 8470000 -33.4235 -12.5659 16.7923 -12.6088 23.0867 41.2188 16.6099 40.7669 15.2786 TIMING: 8470000 CPU: 22279.2, 0.00258242/step Wall: 22279.2, 0.00258242/step, 1.09753 hours remaining, 211.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8470000 653.1908 1907.3722 1809.9780 99.2351 -212927.7613 18190.9962 0.0000 0.0000 34324.9021 -155942.0868 297.1533 -190266.9890 -155842.6927 298.8420 -161.2520 -128.4407 562187.9205 1.7255 1.6473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8470000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8470000 WRITING COORDINATES TO RESTART FILE AT STEP 8470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8471000 -175.435 -108.162 112.194 -108.161 238.298 217.879 112.195 217.878 -12.0034 GPRESSURE: 8471000 -155.33 -96.3198 122.467 -140.776 261.523 213.6 88.5008 109.842 43.4047 PRESSAVG: 8471000 -37.7302 16.321 10.1389 16.3211 18.1859 -19.1436 10.1389 -19.1436 21.7247 GPRESSAVG: 8471000 -38.0252 15.8806 9.99087 16.6268 18.6993 -19.2682 10.3229 -19.0471 21.4232 TIMING: 8471000 CPU: 22281.8, 0.00264125/step Wall: 22281.8, 0.00264125/step, 1.1218 hours remaining, 211.093750 MB of memory in use. ENERGY: 8471000 668.3690 1859.4095 1853.0469 95.5245 -212868.1526 18289.6953 0.0000 0.0000 34667.0359 -155435.0715 300.1152 -190102.1075 -155347.1704 299.8377 16.9532 49.8659 563231.7017 0.7268 0.6991 PRESSURE: 8472000 -118.026 -99.7152 -58.8993 -99.7158 -42.5761 52.616 -58.9004 52.6149 -250.954 GPRESSURE: 8472000 -129.133 -91.6521 -138.078 -63.4412 6.58793 85.6689 -1.61575 27.0973 -191.091 PRESSAVG: 8472000 -29.9253 -20.1211 -28.0376 -20.1211 47.5179 18.4169 -28.0375 18.4169 -10.5193 GPRESSAVG: 8472000 -29.7177 -20.3094 -28.6093 -20.4765 47.3373 18.4278 -27.705 18.2798 -10.2284 TIMING: 8472000 CPU: 22284.4, 0.00258996/step Wall: 22284.4, 0.00258996/step, 1.09929 hours remaining, 211.093750 MB of memory in use. ENERGY: 8472000 653.8945 1900.3681 1824.9278 108.8663 -212377.4449 17887.8815 0.0000 0.0000 34633.0236 -155368.4831 299.8207 -190001.5067 -155270.0195 299.9547 -137.1853 -104.5452 564148.9312 2.3578 2.4637 LDB: ============= START OF LOAD BALANCING ============== 22288.6 LDB: ============== END OF LOAD BALANCING =============== 22288.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22288.6 LDB: ============= START OF LOAD BALANCING ============== 22288.8 LDB: Largest compute 5797 load 0.025697 is 21.4% of average load 0.120313 LDB: Average compute 0.001354 is 1.1% of average load 0.120313 LDB: TIME 22288.8 LOAD: AVG 0.120313 MAX 0.164394 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 22288.8 LOAD: AVG 0.120313 MAX 0.164394 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: TIME 22288.8 LOAD: AVG 0.120313 MAX 0.164394 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22288.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22288.8 PRESSURE: 8473000 -21.725 42.1513 -111.617 42.1524 -137.1 105.265 -111.619 105.264 -23.76 GPRESSURE: 8473000 -2.94725 17.7068 -103.831 74.5976 -50.6443 93.1038 -167.229 96.1 -33.515 PRESSAVG: 8473000 37.5752 18.0859 -29.9751 18.0859 -18.5266 4.15047 -29.9751 4.15047 -31.5338 GPRESSAVG: 8473000 37.6569 18.3112 -29.7998 18.1971 -18.536 4.03067 -29.6215 4.0183 -31.5143 TIMING: 8473000 CPU: 22287, 0.00259736/step Wall: 22287, 0.00259736/step, 1.10171 hours remaining, 212.109375 MB of memory in use. ENERGY: 8473000 656.5198 1888.2936 1831.5471 109.0448 -212760.8979 18264.3989 0.0000 0.0000 34763.2989 -155247.7947 300.9485 -190011.0936 -155153.9643 300.1968 -60.8618 -29.0355 563792.0425 -4.1618 -4.1312 PRESSURE: 8474000 -122.768 -69.3426 -106.171 -69.3408 -149.395 110.016 -106.172 110.013 214.042 GPRESSURE: 8474000 -98.0903 -159.137 -92.6821 -51.416 -51.8497 120.735 -83.9421 84.4509 180.634 PRESSAVG: 8474000 -2.44091 2.67283 -4.93845 2.67286 -12.0364 -38.4945 -4.93845 -38.4945 15.8419 GPRESSAVG: 8474000 -2.25336 2.19873 -4.86147 2.62325 -12.0439 -38.2151 -5.28314 -38.4637 15.6515 TIMING: 8474000 CPU: 22289.6, 0.00259035/step Wall: 22289.6, 0.00259035/step, 1.09802 hours remaining, 212.308594 MB of memory in use. ENERGY: 8474000 694.1890 1882.4150 1855.1437 113.8471 -212743.4782 18055.5239 0.0000 0.0000 34455.6662 -155686.6934 298.2853 -190142.3596 -155601.6894 299.8519 -19.3738 10.2313 560567.3467 0.4549 0.4514 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8475000 WRITING COORDINATES TO RESTART FILE AT STEP 8475000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8475000 -63.8021 -77.1313 -179.163 -77.1316 -146.898 40.9304 -179.163 40.9311 118.67 GPRESSURE: 8475000 -86.6559 -220.507 -225.919 -18.7291 -95.3931 36.7132 -225.399 64.3827 192.214 PRESSAVG: 8475000 29.1391 -4.47252 33.092 -4.47254 -46.8065 -2.15723 33.092 -2.1573 19.1444 GPRESSAVG: 8475000 28.8027 -3.69041 33.0828 -4.49148 -46.7173 -1.87438 33.1687 -2.33152 19.1503 TIMING: 8475000 CPU: 22292.2, 0.00259559/step Wall: 22292.2, 0.00259559/step, 1.09952 hours remaining, 212.308594 MB of memory in use. ENERGY: 8475000 606.1542 1837.7870 1841.9317 108.5043 -212758.0838 18256.6556 0.0000 0.0000 34582.1449 -155524.9062 299.3803 -190107.0511 -155424.2866 299.5594 -30.6767 3.3883 563935.6046 0.4923 0.4119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8475000 WRITING VELOCITIES TO RESTART FILE AT STEP 8475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8476000 146.566 -52.9856 132.837 -52.9856 -156.809 120.455 132.836 120.455 -192.109 GPRESSURE: 8476000 204.024 -103.101 66.6448 -97.4259 -140.821 53.4391 214.13 145.689 -164.795 PRESSAVG: 8476000 12.0156 -26.7643 -18.1188 -26.7643 -10.5904 -21.2507 -18.1188 -21.2507 -10.93 GPRESSAVG: 8476000 12.1859 -26.6109 -18.0057 -27.1314 -10.8395 -21.391 -18.2827 -20.5892 -10.8836 TIMING: 8476000 CPU: 22294.8, 0.00260015/step Wall: 22294.8, 0.00260015/step, 1.10073 hours remaining, 212.308594 MB of memory in use. ENERGY: 8476000 644.3465 1911.1478 1842.5519 112.1959 -212490.4105 17856.3158 0.0000 0.0000 34845.1919 -155278.6606 301.6575 -190123.8526 -155180.8505 300.4600 -67.4504 -33.8644 562341.6797 -3.1683 -3.1791 LDB: ============= START OF LOAD BALANCING ============== 22299 LDB: ============== END OF LOAD BALANCING =============== 22299 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22299 LDB: ============= START OF LOAD BALANCING ============== 22299.2 LDB: Largest compute 5797 load 0.023792 is 19.8% of average load 0.120372 LDB: Average compute 0.001358 is 1.1% of average load 0.120372 LDB: TIME 22299.2 LOAD: AVG 0.120372 MAX 0.165526 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.562 MB LDB: TIME 22299.2 LOAD: AVG 0.120372 MAX 0.165526 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.562 MB LDB: TIME 22299.2 LOAD: AVG 0.120372 MAX 0.165526 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22299.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22299.2 PRESSURE: 8477000 164.589 -71.3344 85.5405 -71.3345 38.8566 114.698 85.5414 114.699 47.807 GPRESSURE: 8477000 226.352 -16.9852 37.1475 -126.094 23.82 -49.1221 173.081 175.997 109.545 PRESSAVG: 8477000 -1.66543 -5.65743 5.59604 -5.65736 -2.67387 7.48355 5.59604 7.48358 -11.0892 GPRESSAVG: 8477000 -1.86238 -5.78029 6.04618 -5.60512 -2.57967 7.62087 5.23769 7.20963 -11.0844 TIMING: 8477000 CPU: 22297.4, 0.00259957/step Wall: 22297.4, 0.00259957/step, 1.09976 hours remaining, 210.765625 MB of memory in use. ENERGY: 8477000 658.8164 1896.2402 1845.0371 118.2305 -212927.2952 18335.4803 0.0000 0.0000 34977.0638 -155096.4269 302.7991 -190073.4906 -154997.1230 300.7094 83.7508 119.9057 562605.8808 -5.1428 -5.1755 PRESSURE: 8478000 -24.4766 110.603 69.2632 110.603 20.4934 87.1797 69.2627 87.1803 -26.335 GPRESSURE: 8478000 19.8115 144.115 112.678 39.5105 63.8172 123.919 88.2955 130.473 -26.6535 PRESSAVG: 8478000 -37.0222 -15.008 -18.488 -15.008 11.2765 3.19589 -18.488 3.19593 -3.42343 GPRESSAVG: 8478000 -36.8652 -15.1187 -18.7302 -15.0604 11.2302 2.84097 -18.174 2.80509 -3.33472 TIMING: 8478000 CPU: 22300, 0.00259463/step Wall: 22300, 0.00259463/step, 1.09695 hours remaining, 210.968750 MB of memory in use. ENERGY: 8478000 641.0526 1881.2910 1854.1051 108.7384 -212643.7977 18065.9530 0.0000 0.0000 34844.5878 -155248.0699 301.6523 -190092.6577 -155157.5166 300.2700 -10.1061 18.9917 563070.2563 -9.7230 -9.6566 PRESSURE: 8479000 -160.46 -114.937 -21.9035 -114.939 183.864 -21.2884 -21.9039 -21.2871 87.363 GPRESSURE: 8479000 -89.6305 -243.916 4.6225 -16.3779 175.429 8.55632 -121.188 105.735 127.705 PRESSAVG: 8479000 -21.1941 37.0879 1.61189 37.088 -0.619757 20.54 1.61192 20.5399 18.3474 GPRESSAVG: 8479000 -21.1585 37.4093 1.77603 36.9967 -0.561352 20.6628 1.29381 20.2626 18.1912 TIMING: 8479000 CPU: 22302.6, 0.00259102/step Wall: 22302.6, 0.00259102/step, 1.0947 hours remaining, 210.968750 MB of memory in use. ENERGY: 8479000 644.5428 1869.3492 1807.5925 109.3129 -212685.1088 18213.8951 0.0000 0.0000 34501.9194 -155538.4969 298.6858 -190040.4163 -155455.6987 299.6630 36.9224 71.1679 563902.1294 -1.1555 -1.1762 PRESSURE: 8480000 -293.537 -50.6249 20.2284 -50.6263 -145.453 261.681 20.2286 261.683 -295.123 GPRESSURE: 8480000 -300.241 -12.615 63.9679 -137.518 -102.775 402.688 -23.8245 193.904 -220.275 PRESSAVG: 8480000 -3.7285 6.41864 -10.3605 6.41864 3.61233 -32.1604 -10.3605 -32.1604 -5.5758 GPRESSAVG: 8480000 -3.6394 5.93663 -9.86469 6.34844 3.57063 -31.8929 -10.4087 -31.8149 -5.62695 TIMING: 8480000 CPU: 22305.2, 0.00258501/step Wall: 22305.2, 0.00258501/step, 1.09145 hours remaining, 210.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8480000 631.0027 1842.1347 1863.3288 111.5244 -212888.1046 17945.8718 0.0000 0.0000 34683.7903 -155810.4521 300.2602 -190494.2423 -155715.5485 299.1047 -244.7045 -207.7637 562222.3489 -1.8973 -1.8986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8480000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8480000 WRITING COORDINATES TO RESTART FILE AT STEP 8480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22309.3 LDB: ============== END OF LOAD BALANCING =============== 22309.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22309.3 LDB: ============= START OF LOAD BALANCING ============== 22309.6 LDB: Largest compute 5797 load 0.023931 is 19.9% of average load 0.120342 LDB: Average compute 0.001357 is 1.1% of average load 0.120342 LDB: TIME 22309.6 LOAD: AVG 0.120342 MAX 0.164545 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 22309.6 LOAD: AVG 0.120342 MAX 0.164545 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 22309.6 LOAD: AVG 0.120342 MAX 0.164545 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22309.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22309.6 PRESSURE: 8481000 -210.359 -126.142 75.9668 -126.142 -107.285 -15.4475 75.9649 -15.4469 239.163 GPRESSURE: 8481000 -195.967 -177.568 53.4201 -88.126 -95.8736 -13.5624 61.7108 -118.136 310.671 PRESSAVG: 8481000 -24.8423 6.23722 -7.10143 6.23722 43.4259 13.7321 -7.10146 13.732 -9.27123 GPRESSAVG: 8481000 -24.7232 6.40686 -7.49395 6.35467 43.2869 13.2832 -7.02704 13.4419 -9.22446 TIMING: 8481000 CPU: 22307.8, 0.00261637/step Wall: 22307.8, 0.00261637/step, 1.10396 hours remaining, 210.890625 MB of memory in use. ENERGY: 8481000 665.7991 1889.9546 1826.6322 115.5399 -213104.3515 18286.6026 0.0000 0.0000 34694.0015 -155625.8216 300.3486 -190319.8231 -155528.2120 300.0511 -26.1600 6.2770 562709.0163 3.1041 3.1131 PRESSURE: 8482000 -262.878 -90.698 141.925 -90.698 -168.836 94.8784 141.925 94.8783 -335.716 GPRESSURE: 8482000 -261.539 -138.838 56.2687 -86.5923 -135.8 64.2707 161.235 152.46 -276.36 PRESSAVG: 8482000 -30.5444 -24.0614 -4.46878 -24.0614 33.1172 -3.94757 -4.46877 -3.94755 -14.0635 GPRESSAVG: 8482000 -30.6988 -23.9552 -4.77508 -23.9446 32.946 -3.86035 -4.48723 -3.8754 -13.9184 TIMING: 8482000 CPU: 22310.4, 0.00258918/step Wall: 22310.4, 0.00258918/step, 1.09177 hours remaining, 210.890625 MB of memory in use. ENERGY: 8482000 640.4658 1894.2757 1867.4227 109.2801 -212282.3065 17586.8886 0.0000 0.0000 34381.8886 -155802.0849 297.6467 -190183.9736 -155702.1473 299.2386 -255.8101 -224.5660 562780.4238 -3.8302 -3.8904 PRESSURE: 8483000 194.284 57.9941 -98.056 57.9934 145.816 -15.0172 -98.0557 -15.0166 14.6914 GPRESSURE: 8483000 219.39 94.7615 -125.465 106.446 223.489 -59.7578 -127.586 34.1344 14 PRESSAVG: 8483000 6.73668 0.241422 -21.3329 0.24139 29.3228 2.76417 -21.3329 2.7642 -22.6997 GPRESSAVG: 8483000 6.98699 0.192587 -21.1982 0.361888 29.3916 2.47893 -21.0327 3.36463 -22.9285 TIMING: 8483000 CPU: 22313, 0.00258915/step Wall: 22313, 0.00258915/step, 1.09104 hours remaining, 210.890625 MB of memory in use. ENERGY: 8483000 618.1791 1876.0086 1850.6088 103.7745 -213170.8324 18384.3670 0.0000 0.0000 34639.7987 -155698.0958 299.8794 -190337.8945 -155605.5142 299.1396 118.2637 152.2930 563670.6764 4.4533 4.4834 PRESSURE: 8484000 -173.286 -181.186 113.462 -181.185 106.411 -54.9714 113.463 -54.9725 79.9192 GPRESSURE: 8484000 -118.717 -91.7999 149.106 -214.748 148.65 -101.25 88.7298 -25.2185 81.8757 PRESSAVG: 8484000 21.5143 -19.8078 14.7413 -19.8078 -5.39832 -24.1137 14.7413 -24.1137 -4.32937 GPRESSAVG: 8484000 21.2881 -19.5774 14.6502 -19.9226 -5.49322 -24.3444 14.1715 -24.6823 -3.98012 TIMING: 8484000 CPU: 22315.6, 0.00259005/step Wall: 22315.6, 0.00259005/step, 1.0907 hours remaining, 210.890625 MB of memory in use. ENERGY: 8484000 645.8748 1886.3300 1812.1554 126.2900 -213205.7145 18308.2187 0.0000 0.0000 34490.6338 -155936.2117 298.5881 -190426.8456 -155837.7737 298.9753 4.3482 37.2697 562053.6731 3.9289 3.9382 LDB: ============= START OF LOAD BALANCING ============== 22319.7 LDB: ============== END OF LOAD BALANCING =============== 22319.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22319.7 LDB: ============= START OF LOAD BALANCING ============== 22320 LDB: Largest compute 5797 load 0.024371 is 20.2% of average load 0.120356 LDB: Average compute 0.001361 is 1.1% of average load 0.120356 LDB: TIME 22320 LOAD: AVG 0.120356 MAX 0.167102 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.172 MB LDB: TIME 22320 LOAD: AVG 0.120356 MAX 0.167102 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: TIME 22320 LOAD: AVG 0.120356 MAX 0.167102 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22320 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22320 PRESSURE: 8485000 50.7909 -53.3206 66.2909 -53.3206 -486.282 63.6371 66.2913 63.6375 12.6591 GPRESSURE: 8485000 65.0137 -87.3443 88.5346 38.5103 -399.123 49.4811 -18.2724 19.286 9.26035 PRESSAVG: 8485000 -6.86581 5.30271 15.0269 5.30268 -2.74114 -8.9462 15.0269 -8.94623 16.1135 GPRESSAVG: 8485000 -6.78233 5.34523 15.239 5.29441 -2.57251 -9.02796 15.3317 -8.33174 15.6437 TIMING: 8485000 CPU: 22318.2, 0.00259997/step Wall: 22318.2, 0.00259997/step, 1.09415 hours remaining, 210.824219 MB of memory in use. ENERGY: 8485000 704.2184 1901.4799 1843.8374 115.1061 -212826.7630 18018.0999 0.0000 0.0000 34581.3741 -155662.6472 299.3736 -190244.0213 -155570.5651 299.3801 -140.9441 -108.2830 560860.6160 2.1688 2.0963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8485000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8485000 WRITING COORDINATES TO RESTART FILE AT STEP 8485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8486000 92.2051 -134.906 -26.6559 -134.907 156.247 121.18 -26.6551 121.18 61.4563 GPRESSURE: 8486000 157.429 -97.0982 17.9272 -105.422 172.107 122.395 -78.0375 100.693 64.5224 PRESSAVG: 8486000 37.3083 4.21779 -24.4972 4.21776 -11.3965 -13.2715 -24.4972 -13.2716 -16.952 GPRESSAVG: 8486000 37.211 3.94596 -24.4334 4.49518 -11.7121 -13.7368 -24.6243 -13.1647 -16.5814 TIMING: 8486000 CPU: 22320.8, 0.00266392/step Wall: 22320.8, 0.00266392/step, 1.12033 hours remaining, 210.949219 MB of memory in use. ENERGY: 8486000 642.9267 1897.9780 1822.0716 107.9640 -213379.8211 18445.6821 0.0000 0.0000 34485.5521 -155977.6465 298.5441 -190463.1986 -155886.8891 299.2121 103.3028 131.3531 561397.3679 2.9866 2.9725 PRESSURE: 8487000 214.04 10.1306 -142.295 10.1306 89.8271 28.3163 -142.295 28.3169 63.088 GPRESSURE: 8487000 205.049 -64.8733 -112.787 56.9455 131.529 36.4294 -83.8415 38.0862 124.449 PRESSAVG: 8487000 6.04264 -29.073 -31.2425 -29.073 2.03783 -9.1929 -31.2425 -9.19287 -3.38937 GPRESSAVG: 8487000 5.89717 -28.9568 -31.2565 -29.2777 2.32457 -8.79757 -31.2068 -9.987 -3.49347 TIMING: 8487000 CPU: 22323.4, 0.00257862/step Wall: 22323.4, 0.00257862/step, 1.08374 hours remaining, 210.949219 MB of memory in use. ENERGY: 8487000 614.0870 1906.0581 1855.6486 109.6227 -213305.1211 18384.7007 0.0000 0.0000 34687.8437 -155747.1603 300.2953 -190435.0040 -155655.6123 298.3509 122.3184 153.6758 562236.9299 1.5637 1.5761 PRESSURE: 8488000 183.741 126.483 78.9776 126.483 -33.5758 -45.227 78.9773 -45.2262 12.1431 GPRESSURE: 8488000 197.633 90.2804 178.991 51.6151 -17.0777 -129.014 44.8027 -59.8774 69.1163 PRESSAVG: 8488000 12.072 8.9257 -3.1652 8.92571 3.52553 -32.8298 -3.16519 -32.8298 -19.2555 GPRESSAVG: 8488000 12.129 8.54972 -2.92359 9.21108 3.604 -32.8263 -3.43895 -32.4768 -19.3598 TIMING: 8488000 CPU: 22326, 0.00257839/step Wall: 22326, 0.00257839/step, 1.08292 hours remaining, 210.949219 MB of memory in use. ENERGY: 8488000 658.1126 1888.5021 1832.8548 111.9562 -212801.1847 18390.4326 0.0000 0.0000 34316.0804 -155603.2460 297.0769 -189919.3264 -155514.9556 299.0361 54.1028 83.2238 563048.7145 -1.2193 -1.2090 LDB: ============= START OF LOAD BALANCING ============== 22330.1 LDB: ============== END OF LOAD BALANCING =============== 22330.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22330.1 LDB: ============= START OF LOAD BALANCING ============== 22330.4 LDB: Largest compute 5797 load 0.025697 is 21.3% of average load 0.120373 LDB: Average compute 0.001355 is 1.1% of average load 0.120373 LDB: TIME 22330.4 LOAD: AVG 0.120373 MAX 0.167961 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 22330.4 LOAD: AVG 0.120373 MAX 0.167961 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 22330.4 LOAD: AVG 0.120373 MAX 0.167961 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22330.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22330.4 PRESSURE: 8489000 -363.241 -88.0684 15.3573 -88.0684 -251.675 57.5407 15.3574 57.5415 169.996 GPRESSURE: 8489000 -355.438 -1.30638 -6.81803 -80.9019 -220.469 17.3614 13.0268 62.4544 227.605 PRESSAVG: 8489000 16.4554 -4.96931 -7.23014 -4.96928 -19.9861 1.61268 -7.23019 1.61269 28.8232 GPRESSAVG: 8489000 16.3259 -4.85897 -7.54009 -5.05857 -19.8385 1.57055 -7.52145 1.87974 28.9127 TIMING: 8489000 CPU: 22328.6, 0.00259704/step Wall: 22328.6, 0.00259704/step, 1.09004 hours remaining, 210.253906 MB of memory in use. ENERGY: 8489000 630.8906 1848.8268 1849.3165 113.2891 -212882.6965 17976.5690 0.0000 0.0000 34256.1360 -156207.6684 296.5580 -190463.8043 -156116.7231 298.3295 -148.3065 -116.1006 563116.5023 8.4308 8.4667 PRESSURE: 8490000 142.958 35.299 68.8134 35.3001 302.72 33.6305 68.8137 33.6305 72.8381 GPRESSURE: 8490000 188.05 9.17627 70.2943 44.5824 337.375 1.11383 44.8959 -40.1196 96.5571 PRESSAVG: 8490000 -9.62717 -29.7426 -11.8709 -29.7426 -3.19824 -31.6276 -11.8709 -31.6276 44.2545 GPRESSAVG: 8490000 -9.70604 -29.3771 -12.1494 -30.0868 -3.13129 -31.7735 -11.4854 -31.7569 44.2319 TIMING: 8490000 CPU: 22331.2, 0.00258923/step Wall: 22331.2, 0.00258923/step, 1.08604 hours remaining, 210.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8490000 659.7136 1893.9045 1839.9425 109.8746 -213011.9781 18468.4579 0.0000 0.0000 34475.5812 -155564.5039 298.4578 -190040.0850 -155471.9477 298.7349 172.8386 207.3271 562339.0062 10.4763 10.4649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8490000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8490000 WRITING COORDINATES TO RESTART FILE AT STEP 8490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8491000 -22.019 1.10143 68.6429 1.10068 -181.273 -72.9157 68.6431 -72.9149 -90.2701 GPRESSURE: 8491000 19.8573 -19.3004 92.6654 25.5344 -125.355 -90.64 -49.1739 -52.9021 -87.6083 PRESSAVG: 8491000 0.845664 11.8342 3.49286 11.8342 13.4037 24.5944 3.49286 24.5944 -19.1041 GPRESSAVG: 8491000 0.648452 11.4185 3.67875 12.0797 13.2762 24.3125 3.34858 24.5812 -18.8893 TIMING: 8491000 CPU: 22333.8, 0.00260399/step Wall: 22333.8, 0.00260399/step, 1.09151 hours remaining, 210.253906 MB of memory in use. ENERGY: 8491000 676.8666 1901.4133 1820.4808 111.6780 -212418.9858 17827.3777 0.0000 0.0000 34683.2009 -155397.9686 300.2551 -190081.1694 -155303.8390 299.8315 -97.8541 -64.3686 562264.1872 -1.6183 -1.6549 PRESSURE: 8492000 -232.332 35.4149 130.956 35.4163 -62.4165 91.1277 130.956 91.1279 -185.699 GPRESSURE: 8492000 -249.693 33.7031 66.7325 -61.0641 -57.8995 74.8784 93.2275 79.6627 -74.8058 PRESSAVG: 8492000 34.6601 -10.6282 -6.8905 -10.6283 -13.7424 25.698 -6.89051 25.698 -49.3466 GPRESSAVG: 8492000 34.4678 -10.7479 -6.99354 -10.6049 -13.7195 26.1669 -6.77884 25.5628 -49.2393 TIMING: 8492000 CPU: 22336.4, 0.00258733/step Wall: 22336.4, 0.00258733/step, 1.08381 hours remaining, 210.253906 MB of memory in use. ENERGY: 8492000 642.3822 1869.2725 1849.3930 107.1041 -212474.6291 17822.8786 0.0000 0.0000 34767.4964 -155416.1023 300.9849 -190183.5986 -155325.4376 299.5824 -160.1493 -127.4660 562778.9081 -9.4763 -9.4970 LDB: ============= START OF LOAD BALANCING ============== 22340.5 LDB: ============== END OF LOAD BALANCING =============== 22340.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22340.5 LDB: ============= START OF LOAD BALANCING ============== 22340.8 LDB: Largest compute 5797 load 0.025464 is 21.2% of average load 0.120393 LDB: Average compute 0.001359 is 1.1% of average load 0.120393 LDB: TIME 22340.8 LOAD: AVG 0.120393 MAX 0.16647 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 22340.8 LOAD: AVG 0.120393 MAX 0.16647 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 22340.8 LOAD: AVG 0.120393 MAX 0.16647 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22340.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22340.8 PRESSURE: 8493000 36.3166 -75.5939 -51.6091 -75.5934 264.199 -21.5796 -51.6089 -21.5814 178.099 GPRESSURE: 8493000 51.2744 -34.2609 -138.492 -54.3488 313.827 33.8761 -115.532 -25.9015 218.604 PRESSAVG: 8493000 -32.1184 -18.6395 -11.0067 -18.6395 -0.077744 0.933441 -11.0067 0.9334 14.7017 GPRESSAVG: 8493000 -31.8678 -18.6123 -10.7312 -18.9592 -0.171624 0.656868 -11.2708 0.976318 14.7219 TIMING: 8493000 CPU: 22339, 0.00259742/step Wall: 22339, 0.00259742/step, 1.08731 hours remaining, 211.898438 MB of memory in use. ENERGY: 8493000 620.3434 1845.9384 1837.0903 107.3525 -212950.5727 18307.7319 0.0000 0.0000 34825.2090 -155406.9072 301.4845 -190232.1162 -155317.4557 299.7911 159.5380 194.5685 562301.2060 -5.8315 -5.7725 PRESSURE: 8494000 -222.542 -15.1204 159.904 -15.1203 -273.693 -49.1801 159.904 -49.1799 -204.249 GPRESSURE: 8494000 -181.858 -61.7338 213.007 50.7312 -291.56 -51.9966 133.774 -23.3229 -124.427 PRESSAVG: 8494000 22.7337 22.2157 -10.0245 22.2157 -9.66322 -8.04249 -10.0245 -8.04251 -13.2449 GPRESSAVG: 8494000 22.8954 22.5455 -10.253 22.2206 -9.53464 -7.96467 -9.65363 -8.0212 -13.5432 TIMING: 8494000 CPU: 22341.5, 0.0025763/step Wall: 22341.5, 0.0025763/step, 1.07775 hours remaining, 211.898438 MB of memory in use. ENERGY: 8494000 684.8859 1860.0966 1823.1294 115.3361 -212752.5089 17982.1305 0.0000 0.0000 34547.8692 -155739.0613 299.0836 -190286.9305 -155645.7265 299.5910 -233.4946 -199.2816 561666.1825 -0.0581 -0.0608 PRESSURE: 8495000 -69.2342 6.39978 176.365 6.40006 -267.56 214.456 176.364 214.457 -113.546 GPRESSURE: 8495000 -65.4373 0.479179 294.523 -3.52698 -190.788 149.875 50.5576 221.755 -83.7436 PRESSAVG: 8495000 1.92759 4.14002 -5.21612 4.14 5.86262 11.098 -5.21612 11.0981 -6.44136 GPRESSAVG: 8495000 1.66013 4.08587 -5.05483 3.96235 5.77236 10.7067 -5.3989 11.0626 -6.23524 TIMING: 8495000 CPU: 22344.1, 0.00258513/step Wall: 22344.1, 0.00258513/step, 1.08073 hours remaining, 211.898438 MB of memory in use. ENERGY: 8495000 636.6431 1902.9448 1824.5214 106.9676 -212602.7483 17964.7747 0.0000 0.0000 34637.8594 -155529.0373 299.8626 -190166.8967 -155433.6926 299.6060 -150.1131 -113.3230 562322.2422 0.4496 0.3991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8495000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8495000 WRITING COORDINATES TO RESTART FILE AT STEP 8495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8496000 41.7252 51.7838 59.5009 51.7836 -275.105 181.865 59.5011 181.866 -168.052 GPRESSURE: 8496000 1.99951 -47.8869 -3.38314 52.1193 -213.192 165.796 53.3069 186.434 -84.0455 PRESSAVG: 8496000 1.14356 -24.2668 4.50961 -24.2668 12.9181 22.6226 4.5096 22.6227 -20.633 GPRESSAVG: 8496000 1.16688 -24.5255 4.3305 -24.2469 13.0496 23.2641 4.89142 22.3912 -20.7777 TIMING: 8496000 CPU: 22346.7, 0.00260103/step Wall: 22346.7, 0.00260103/step, 1.08665 hours remaining, 211.898438 MB of memory in use. ENERGY: 8496000 629.2271 1846.7662 1841.2537 113.1896 -212582.4194 18050.6142 0.0000 0.0000 34680.9382 -155420.4304 300.2355 -190101.3686 -155319.4603 300.0795 -133.8105 -98.4125 563101.8722 -2.1904 -2.1871 LDB: ============= START OF LOAD BALANCING ============== 22350.9 LDB: ============== END OF LOAD BALANCING =============== 22350.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22350.9 LDB: ============= START OF LOAD BALANCING ============== 22351.1 LDB: Largest compute 5797 load 0.024829 is 20.6% of average load 0.120370 LDB: Average compute 0.001356 is 1.1% of average load 0.120370 LDB: TIME 22351.1 LOAD: AVG 0.12037 MAX 0.164415 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.277 MB LDB: TIME 22351.1 LOAD: AVG 0.12037 MAX 0.164415 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.352 MB LDB: TIME 22351.1 LOAD: AVG 0.12037 MAX 0.164415 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22351.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22351.1 PRESSURE: 8497000 -214.574 58.6672 31.633 58.6669 138.069 189.527 31.6322 189.526 20.9069 GPRESSURE: 8497000 -92.9677 65.2791 34.5327 64.4436 152.361 204.984 49.9546 105.013 -11.6423 PRESSAVG: 8497000 -5.58649 -3.00393 26.4871 -3.00393 -2.5641 -13.0122 26.4872 -13.0122 4.10911 GPRESSAVG: 8497000 -5.6197 -2.53558 26.5267 -3.14814 -2.37553 -13.6156 26.3024 -12.9357 3.95375 TIMING: 8497000 CPU: 22349.3, 0.00260272/step Wall: 22349.3, 0.00260272/step, 1.08664 hours remaining, 210.027344 MB of memory in use. ENERGY: 8497000 644.1662 1966.2951 1820.8769 111.2519 -212588.1855 18114.0240 0.0000 0.0000 34515.2831 -155416.2883 298.8015 -189931.5714 -155322.1762 300.0172 -18.5329 15.9171 563451.7388 -1.3472 -1.3472 PRESSURE: 8498000 -38.1278 -105.986 -32.6398 -105.987 -91.8009 65.3242 -32.6402 65.3229 -208.817 GPRESSURE: 8498000 25.1765 -120.905 -90.0962 13.754 -55.5137 5.63846 -28.8017 208.827 -204.737 PRESSAVG: 8498000 -44.1733 6.66737 8.83581 6.66738 10.4904 -16.8519 8.83586 -16.8519 39.0858 GPRESSAVG: 8498000 -44.1832 6.25242 8.63039 7.03327 10.5449 -16.3019 9.15725 -16.6476 39.0278 TIMING: 8498000 CPU: 22351.9, 0.00259751/step Wall: 22351.9, 0.00259751/step, 1.08374 hours remaining, 210.027344 MB of memory in use. ENERGY: 8498000 656.8080 1928.3454 1848.5290 101.5327 -213117.7180 18154.6980 0.0000 0.0000 34827.8742 -155599.9307 301.5076 -190427.8049 -155513.8604 299.9471 -112.9151 -78.3582 562186.4711 1.8010 1.7965 PRESSURE: 8499000 -223.583 82.3004 -14.4168 82.3012 -126.262 -100.83 -14.416 -100.829 -294.616 GPRESSURE: 8499000 -132.628 187.417 7.61817 81.596 -163.539 -198.365 -14.9456 -89.0841 -252.069 PRESSAVG: 8499000 1.18688 8.84837 -0.64738 8.84834 8.98419 23.2331 -0.647374 23.2331 -28.1804 GPRESSAVG: 8499000 1.31371 8.94097 -0.0985168 8.7523 8.89514 22.6318 -0.972861 23.525 -28.2616 TIMING: 8499000 CPU: 22354.5, 0.00259577/step Wall: 22354.5, 0.00259577/step, 1.08229 hours remaining, 210.027344 MB of memory in use. ENERGY: 8499000 603.0146 1872.3871 1836.8716 104.5670 -212611.4156 17788.9943 0.0000 0.0000 34844.4623 -155561.1187 301.6512 -190405.5810 -155468.2829 299.3417 -214.8204 -182.7452 563773.1958 -6.0031 -6.0176 PRESSURE: 8500000 -187.316 224.717 -10.5224 224.716 22.8404 219.113 -10.5215 219.113 -37.6745 GPRESSURE: 8500000 -135.871 194.392 -44.0479 223.045 37.8228 210.832 -12.4127 217.157 -10.8249 PRESSAVG: 8500000 -44.0363 22.767 12.3996 22.767 -21.8263 2.40777 12.3996 2.40777 53.1808 GPRESSAVG: 8500000 -44.0531 22.3192 12.2854 22.6872 -22.1066 2.40222 12.6874 1.98742 53.4957 TIMING: 8500000 CPU: 22357.1, 0.00259362/step Wall: 22357.1, 0.00259362/step, 1.08067 hours remaining, 210.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8500000 648.6565 1807.3241 1856.3579 101.9432 -212725.9142 18000.2647 0.0000 0.0000 34429.4873 -155881.8805 298.0587 -190311.3678 -155784.1531 299.4197 -67.3833 -36.2912 562331.8503 -4.2273 -4.2213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8500000 WRITING COORDINATES TO RESTART FILE AT STEP 8500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22361.3 LDB: ============== END OF LOAD BALANCING =============== 22361.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22361.3 LDB: ============= START OF LOAD BALANCING ============== 22361.6 LDB: Largest compute 5797 load 0.024897 is 20.7% of average load 0.120380 LDB: Average compute 0.001360 is 1.1% of average load 0.120380 LDB: TIME 22361.6 LOAD: AVG 0.12038 MAX 0.164861 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.824 MB LDB: TIME 22361.6 LOAD: AVG 0.12038 MAX 0.164861 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 22361.6 LOAD: AVG 0.12038 MAX 0.164861 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: ============== END OF LOAD BALANCING =============== 22361.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22361.6 PRESSURE: 8501000 98.8011 -11.1474 144.656 -11.1476 -21.7182 117.64 144.656 117.639 -15.4745 GPRESSURE: 8501000 120.772 -44.0827 58.3775 -0.569371 -5.16607 121.039 209.297 97.8663 41.7462 PRESSAVG: 8501000 14.1174 26.7746 -20.8433 26.7746 0.432247 -6.05132 -20.8432 -6.05135 -17.4757 GPRESSAVG: 8501000 13.8564 27.1506 -21.1592 26.587 0.520655 -5.67761 -20.7496 -6.03523 -17.5023 TIMING: 8501000 CPU: 22359.8, 0.00266336/step Wall: 22359.8, 0.00266336/step, 1.10899 hours remaining, 211.113281 MB of memory in use. ENERGY: 8501000 645.2674 1827.2679 1853.7920 102.3369 -212837.4916 18198.1715 0.0000 0.0000 34571.4793 -155639.1767 299.2880 -190210.6559 -155538.6314 298.9655 20.5361 52.4505 562320.2604 -0.9754 -1.0418 PRESSURE: 8502000 63.8376 19.9275 -90.6925 19.9275 217.308 10.2728 -90.6924 10.2742 -40.4531 GPRESSURE: 8502000 79.9888 30.1541 -96.0482 -101.488 232.893 10.0758 -26.3696 -16.0552 35.3657 PRESSAVG: 8502000 23.2563 -30.692 7.09649 -30.692 2.18649 13.9742 7.0965 13.9742 -19.186 GPRESSAVG: 8502000 23.4875 -30.3308 6.96234 -30.5316 2.19674 13.6939 7.33308 13.8614 -19.0436 TIMING: 8502000 CPU: 22362.4, 0.00258348/step Wall: 22362.4, 0.00258348/step, 1.07502 hours remaining, 211.125000 MB of memory in use. ENERGY: 8502000 623.4240 1865.3933 1824.4482 107.6779 -213227.0224 18299.0161 0.0000 0.0000 34514.3076 -155992.7552 298.7930 -190507.0629 -155899.1564 298.7300 80.2309 116.0825 561066.1863 2.0856 2.2135 PRESSURE: 8503000 131.087 -200.556 -77.7835 -200.556 142.355 -108.484 -77.7841 -108.484 -166.64 GPRESSURE: 8503000 133.717 -206.484 -107.807 -246.106 153.652 -85.684 -60.0844 -166.191 -87.1025 PRESSAVG: 8503000 -23.0138 17.9554 11.6793 17.9554 28.5081 -16.3564 11.6793 -16.3565 9.65244 GPRESSAVG: 8503000 -23.2522 17.5924 11.5761 17.6692 28.7031 -15.8511 11.7678 -16.4922 9.66142 TIMING: 8503000 CPU: 22365, 0.00258513/step Wall: 22365, 0.00258513/step, 1.07498 hours remaining, 211.125000 MB of memory in use. ENERGY: 8503000 636.5006 1899.9238 1872.6320 102.5962 -213636.1789 18486.8880 0.0000 0.0000 34586.3838 -156051.2545 299.4170 -190637.6383 -155954.7561 298.2475 35.6005 66.7554 561670.0360 5.0489 5.0374 PRESSURE: 8504000 329.88 5.30491 -61.0907 5.30375 103.236 18.3975 -61.0909 18.3973 480.872 GPRESSURE: 8504000 401.913 -26.8648 25.0799 43.6608 78.143 74.8664 -62.1155 3.9203 524.819 PRESSAVG: 8504000 11.6941 3.2906 -4.88897 3.29059 -16.3138 -14.4471 -4.88898 -14.4471 -0.144224 GPRESSAVG: 8504000 12.1088 3.50221 -4.46338 3.30971 -16.382 -14.5796 -5.28637 -14.2369 -0.606634 TIMING: 8504000 CPU: 22367.5, 0.00258346/step Wall: 22367.5, 0.00258346/step, 1.07357 hours remaining, 211.125000 MB of memory in use. ENERGY: 8504000 628.3736 1907.3258 1829.6322 113.2929 -213722.0274 18746.1539 0.0000 0.0000 34293.2604 -156203.9885 296.8794 -190497.2489 -156109.9846 297.7097 304.6625 334.9581 561518.5703 -1.5879 -1.6266 LDB: ============= START OF LOAD BALANCING ============== 22371.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22371.7 LDB: =============== DONE WITH MIGRATION ================ 22371.7 LDB: ============= START OF LOAD BALANCING ============== 22371.9 LDB: Largest compute 5797 load 0.024755 is 20.6% of average load 0.120305 LDB: Average compute 0.001360 is 1.1% of average load 0.120305 LDB: TIME 22371.9 LOAD: AVG 0.120305 MAX 0.165845 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 22371.9 LOAD: AVG 0.120305 MAX 0.165845 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: TIME 22371.9 LOAD: AVG 0.120305 MAX 0.165845 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: ============== END OF LOAD BALANCING =============== 22371.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22371.9 PRESSURE: 8505000 63.5329 13.4072 79.5499 13.408 45.3965 11.2676 79.5503 11.2684 -130.235 GPRESSURE: 8505000 103.949 71.1558 68.3738 7.85647 79.4314 39.8117 143.73 -52.6995 -110.309 PRESSAVG: 8505000 38.7535 29.2226 14.5938 29.2226 -13.4042 8.9066 14.5938 8.90661 -17.699 GPRESSAVG: 8505000 38.3825 29.0375 14.2641 29.5031 -13.5103 8.91306 14.8325 9.19745 -17.4339 TIMING: 8505000 CPU: 22370.1, 0.002601/step Wall: 22370.1, 0.002601/step, 1.08014 hours remaining, 209.742188 MB of memory in use. ENERGY: 8505000 637.8485 1824.4879 1844.1740 102.1590 -213010.8243 18206.7000 0.0000 0.0000 34572.5499 -155822.9050 299.2972 -190395.4549 -155716.0796 298.6158 -7.1018 24.3569 562898.5693 2.5501 2.4794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8505000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8505000 WRITING COORDINATES TO RESTART FILE AT STEP 8505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8506000 -26.699 71.3427 -80.6871 71.3409 162.759 45.9611 -80.687 45.9623 174.174 GPRESSURE: 8506000 -11.2349 82.7811 -82.8831 58.7184 199.764 70.4938 -32.5643 45.1544 214.614 PRESSAVG: 8506000 -50.885 -27.541 10.3789 -27.541 30.7639 -23.4531 10.3789 -23.453 24.9491 GPRESSAVG: 8506000 -50.6476 -26.9548 10.276 -27.5904 30.7865 -23.6343 10.5337 -23.5653 24.779 TIMING: 8506000 CPU: 22373.9, 0.00371369/step Wall: 22373.9, 0.00371369/step, 1.54118 hours remaining, 209.742188 MB of memory in use. ENERGY: 8506000 616.5659 1886.2036 1824.9376 95.1713 -212968.4051 18306.0246 0.0000 0.0000 34595.9857 -155643.5165 299.5001 -190239.5022 -155548.3931 298.8225 103.4111 134.3811 562401.8649 1.6093 1.6393 PRESSURE: 8507000 -65.877 -79.0057 59.4257 -79.0056 -2.74002 -141.725 59.4264 -141.725 -28.563 GPRESSURE: 8507000 -50.9903 -94.543 104.174 -33.1204 39.5924 -52.203 122.406 -113.58 -0.845689 PRESSAVG: 8507000 -2.31354 5.78386 -3.86747 5.78387 -13.2502 -24.8419 -3.86749 -24.8419 23.8158 GPRESSAVG: 8507000 -2.58456 5.00002 -3.74294 5.94005 -13.1561 -24.7975 -3.83682 -25.1575 24.1261 TIMING: 8507000 CPU: 22376.4, 0.0025942/step Wall: 22376.4, 0.0025942/step, 1.07587 hours remaining, 209.742188 MB of memory in use. ENERGY: 8507000 641.1089 1863.9343 1833.4293 105.9236 -212606.7328 18074.4304 0.0000 0.0000 34367.3638 -155720.5425 297.5209 -190087.9063 -155624.8724 298.9835 -32.3933 -4.0812 563530.6895 2.7507 2.7951 PRESSURE: 8508000 -111.861 -85.4817 -15.0051 -85.4824 45.3795 -171.111 -15.0053 -171.112 -213.734 GPRESSURE: 8508000 -131.44 -72.2299 -43.4247 -171.472 100.501 -184.729 -35.5316 -149.797 -153.217 PRESSAVG: 8508000 -8.85889 8.43685 -6.48469 8.43691 -16.4783 -17.6711 -6.48463 -17.6711 11.7769 GPRESSAVG: 8508000 -8.71441 8.75436 -6.525 7.64087 -16.5165 -17.5069 -6.69486 -17.9098 11.6646 TIMING: 8508000 CPU: 22379, 0.00258568/step Wall: 22379, 0.00258568/step, 1.07162 hours remaining, 209.742188 MB of memory in use. ENERGY: 8508000 696.1637 1847.0581 1860.8634 115.8874 -212692.2041 18037.6831 0.0000 0.0000 34620.0763 -155514.4719 299.7087 -190134.5482 -155418.0966 299.7116 -93.4052 -61.3854 560501.0104 -4.5201 -4.5221 LDB: ============= START OF LOAD BALANCING ============== 22383.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22383.2 LDB: =============== DONE WITH MIGRATION ================ 22383.2 LDB: ============= START OF LOAD BALANCING ============== 22383.4 LDB: Largest compute 5797 load 0.024554 is 20.4% of average load 0.120324 LDB: Average compute 0.001363 is 1.1% of average load 0.120324 LDB: TIME 22383.4 LOAD: AVG 0.120324 MAX 0.165124 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 22383.4 LOAD: AVG 0.120324 MAX 0.165124 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 22383.4 LOAD: AVG 0.120324 MAX 0.165124 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 22383.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22383.4 PRESSURE: 8509000 148.966 -133.646 -103.301 -133.646 -73.4161 -6.82727 -103.301 -6.82773 303.659 GPRESSURE: 8509000 197.214 -56.2799 -62.636 -99.0189 -66.6052 79.1404 -120.093 -1.74893 341.452 PRESSAVG: 8509000 53.568 -21.4223 -18.8687 -21.4223 11.4508 -17.6698 -18.8687 -17.6698 -36.1897 GPRESSAVG: 8509000 53.6087 -21.1972 -18.5597 -21.0852 11.622 -17.5354 -18.3247 -17.3833 -36.0794 TIMING: 8509000 CPU: 22381.6, 0.00261002/step Wall: 22381.6, 0.00261002/step, 1.08098 hours remaining, 210.562500 MB of memory in use. ENERGY: 8509000 602.3926 1896.2362 1837.0079 115.7746 -213003.1280 18212.6835 0.0000 0.0000 34870.2280 -155468.8051 301.8742 -190339.0331 -155370.2981 299.8426 126.4029 157.3534 560823.7840 9.6097 9.7171 PRESSURE: 8510000 100.252 47.572 -14.9743 47.5716 -51.8609 17.4175 -14.9743 17.419 -200.778 GPRESSURE: 8510000 163.776 69.0847 -13.8435 97.9298 -35.1249 48.1214 -38.2374 8.54926 -191.395 PRESSAVG: 8510000 33.3354 -2.54994 -31.3966 -2.54993 -32.2006 22.3647 -31.3966 22.3647 18.5246 GPRESSAVG: 8510000 33.4264 -2.57095 -31.8224 -2.09122 -32.2397 22.3814 -31.5564 22.5873 18.4157 TIMING: 8510000 CPU: 22384.2, 0.00258673/step Wall: 22384.2, 0.00258673/step, 1.07062 hours remaining, 210.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8510000 625.3277 1915.9242 1865.1088 98.2853 -212676.9144 18030.9244 0.0000 0.0000 34552.8064 -155588.5376 299.1263 -190141.3440 -155493.1507 299.6849 -50.7959 -20.9149 562586.2176 6.5531 6.5342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8510000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8510000 WRITING COORDINATES TO RESTART FILE AT STEP 8510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8511000 5.1062 136.948 -104.594 136.949 -154.096 38.2767 -104.594 38.2767 85.6731 GPRESSURE: 8511000 -1.62862 29.443 -78.4647 229.417 -85.4233 63.3483 -147.781 -4.8347 124.003 PRESSAVG: 8511000 12.5014 -6.39831 -9.62897 -6.3983 -37.2707 -5.09346 -9.62896 -5.09345 34.5629 GPRESSAVG: 8511000 12.4329 -6.03353 -9.28088 -6.90089 -37.2934 -5.09974 -9.61726 -5.4714 34.6377 TIMING: 8511000 CPU: 22386.8, 0.00260516/step Wall: 22386.8, 0.00260516/step, 1.07752 hours remaining, 210.562500 MB of memory in use. ENERGY: 8511000 647.8956 1868.7726 1831.0433 108.1554 -213093.9495 18274.0004 0.0000 0.0000 34739.9786 -155624.1036 300.7467 -190364.0822 -155533.8664 299.5653 -21.1057 12.3172 561968.1241 3.2646 3.2590 PRESSURE: 8512000 -59.9589 69.128 -356.454 69.1292 286.105 59.2071 -356.455 59.2063 57.0525 GPRESSURE: 8512000 -5.4471 45.712 -374.642 73.1142 287.035 57.2241 -328.545 47.2767 98.2047 PRESSAVG: 8512000 -18.9817 31.0658 15.8721 31.0658 4.49164 23.3087 15.8721 23.3086 9.4464 GPRESSAVG: 8512000 -19.074 30.6044 15.8614 31.5953 4.40037 23.0113 16.3106 23.8345 9.62005 TIMING: 8512000 CPU: 22389.4, 0.00258534/step Wall: 22389.4, 0.00258534/step, 1.06861 hours remaining, 210.562500 MB of memory in use. ENERGY: 8512000 667.4641 1845.5791 1845.5665 100.9471 -213122.0452 18381.0792 0.0000 0.0000 34623.2348 -155658.1744 299.7360 -190281.4092 -155565.0332 299.1444 94.3996 126.5975 562249.7160 -1.6812 -1.6845 LDB: ============= START OF LOAD BALANCING ============== 22393.6 LDB: ============== END OF LOAD BALANCING =============== 22393.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22393.6 LDB: ============= START OF LOAD BALANCING ============== 22393.8 LDB: Largest compute 5797 load 0.023452 is 19.5% of average load 0.120352 LDB: Average compute 0.001354 is 1.1% of average load 0.120352 LDB: TIME 22393.8 LOAD: AVG 0.120352 MAX 0.168439 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.102 MB LDB: TIME 22393.8 LOAD: AVG 0.120352 MAX 0.168439 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: TIME 22393.8 LOAD: AVG 0.120352 MAX 0.168439 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22393.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22393.8 PRESSURE: 8513000 34.5333 120.357 50.5413 120.357 37.838 -28.5688 50.5411 -28.5688 -134.537 GPRESSURE: 8513000 65.5672 60.3512 133.866 158.083 27.9652 53.8397 31.4598 -56.3539 -47.4903 PRESSAVG: 8513000 -8.25496 -20.7929 2.46961 -20.7929 23.6988 -0.451481 2.46963 -0.451494 -6.15631 GPRESSAVG: 8513000 -8.28401 -20.5782 2.07346 -21.1033 23.7434 0.042413 2.11503 -0.505476 -6.31777 TIMING: 8513000 CPU: 22392, 0.00259833/step Wall: 22392, 0.00259833/step, 1.07325 hours remaining, 212.496094 MB of memory in use. ENERGY: 8513000 614.0961 1908.4324 1848.8544 105.1433 -212986.5878 18266.6407 0.0000 0.0000 34715.7830 -155527.6378 300.5372 -190243.4209 -155434.3106 299.7622 -20.7219 15.3473 563481.2885 3.0958 3.0472 PRESSURE: 8514000 40.2082 136.742 -22.8689 136.743 -264.211 32.3743 -22.8685 32.3736 -83.1822 GPRESSURE: 8514000 16.4507 134.156 -14.3983 79.3816 -224.054 21.176 -77.4228 49.5896 -7.22408 PRESSAVG: 8514000 -2.13833 -4.59145 28.7815 -4.59143 30.1527 -7.00197 28.7815 -7.00197 -33.8076 GPRESSAVG: 8514000 -2.16022 -4.29077 28.8791 -4.66852 30.1188 -6.87016 28.6331 -6.94292 -33.5269 TIMING: 8514000 CPU: 22394.6, 0.00258445/step Wall: 22394.6, 0.00258445/step, 1.0668 hours remaining, 212.496094 MB of memory in use. ENERGY: 8514000 616.7818 1918.6882 1821.1530 118.1016 -212858.7063 18105.5899 0.0000 0.0000 34603.4358 -155674.9559 299.5646 -190278.3916 -155579.6301 299.7227 -102.3951 -71.6090 561312.1936 -1.9311 -1.8561 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8515000 WRITING COORDINATES TO RESTART FILE AT STEP 8515000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8515000 -195.043 -44.978 -66.407 -44.9795 1.51117 30.6659 -66.4065 30.6663 -298.384 GPRESSURE: 8515000 -218.902 -59.918 -123.904 -43.6206 40.5421 -8.16004 21.4287 76.5421 -225.646 PRESSAVG: 8515000 20.7508 -10.644 10.6342 -10.644 24.1003 -20.9752 10.6341 -20.9752 -34.0456 GPRESSAVG: 8515000 20.8702 -10.9977 10.8314 -10.4729 24.2423 -20.9324 10.8422 -21.2871 -34.3977 TIMING: 8515000 CPU: 22397.3, 0.00266828/step Wall: 22397.3, 0.00266828/step, 1.10066 hours remaining, 212.496094 MB of memory in use. ENERGY: 8515000 638.1428 1908.9478 1819.1245 101.9190 -212932.5658 17980.6424 0.0000 0.0000 34580.8686 -155902.9207 299.3692 -190483.7893 -155808.5609 298.4960 -163.9720 -134.6687 561779.5826 3.6018 3.5716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8515000 WRITING VELOCITIES TO RESTART FILE AT STEP 8515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8516000 -195.976 105.327 18.9247 105.326 -135.899 36.0584 18.9248 36.0598 -111.274 GPRESSURE: 8516000 -157.286 141.689 66.0666 139.027 -93.1431 72.158 -9.3074 30.0449 -89.1294 PRESSAVG: 8516000 -8.34661 9.11308 -55.9186 9.11308 -42.6739 -16.6342 -55.9186 -16.6342 40.681 GPRESSAVG: 8516000 -8.16405 9.09143 -55.3682 9.14237 -42.802 -17.2529 -56.3114 -16.2934 40.7298 TIMING: 8516000 CPU: 22399.9, 0.00259812/step Wall: 22399.9, 0.00259812/step, 1.071 hours remaining, 212.496094 MB of memory in use. ENERGY: 8516000 657.4071 1894.6696 1837.3280 112.6483 -213282.1278 18215.1541 0.0000 0.0000 34523.9052 -156041.0155 298.8761 -190564.9208 -155950.6940 298.3435 -147.7161 -113.1860 561999.4652 -3.4465 -3.4121 LDB: ============= START OF LOAD BALANCING ============== 22404 LDB: ============== END OF LOAD BALANCING =============== 22404 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22404 LDB: ============= START OF LOAD BALANCING ============== 22404.3 LDB: Largest compute 5797 load 0.024138 is 20.1% of average load 0.120335 LDB: Average compute 0.001357 is 1.1% of average load 0.120335 LDB: TIME 22404.3 LOAD: AVG 0.120335 MAX 0.168151 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.914 MB LDB: TIME 22404.3 LOAD: AVG 0.120335 MAX 0.168151 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: TIME 22404.3 LOAD: AVG 0.120335 MAX 0.168151 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22404.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22404.3 PRESSURE: 8517000 -216.637 -199.66 -39.8324 -199.662 232.676 -23.6295 -39.8321 -23.6309 -83.784 GPRESSURE: 8517000 -174.457 -201.721 31.8606 -124.914 205.053 -57.6561 -116.022 28.0001 -15.991 PRESSAVG: 8517000 -14.6894 9.39183 -11.0853 9.39181 17.9527 -4.78303 -11.0853 -4.78299 4.70689 GPRESSAVG: 8517000 -14.6005 9.32593 -11.0749 9.35185 18.027 -4.39517 -11.2854 -5.00789 4.52776 TIMING: 8517000 CPU: 22402.5, 0.00260558/step Wall: 22402.5, 0.00260558/step, 1.07335 hours remaining, 213.203125 MB of memory in use. ENERGY: 8517000 631.8666 1869.4732 1865.9749 106.2712 -212588.7514 18044.0195 0.0000 0.0000 34536.8406 -155534.3052 298.9881 -190071.1458 -155437.0745 299.1719 -22.5816 4.8684 564374.9429 2.6567 2.6514 PRESSURE: 8518000 26.2696 62.8663 37.4312 62.8671 61.4375 -46.5793 37.4322 -46.5798 96.9336 GPRESSURE: 8518000 26.24 32.5036 -39.3286 69.7841 91.4608 -33.4235 5.4429 -138.539 164.386 PRESSAVG: 8518000 -3.08285 -35.9644 13.0938 -35.9644 0.853201 -34.6696 13.0938 -34.6696 -21.9472 GPRESSAVG: 8518000 -3.30307 -35.6219 12.7533 -36.0589 0.68356 -34.61 13.356 -34.7979 -21.8107 TIMING: 8518000 CPU: 22405.1, 0.00258841/step Wall: 22405.1, 0.00258841/step, 1.06556 hours remaining, 213.406250 MB of memory in use. ENERGY: 8518000 638.9632 1923.8473 1830.3376 109.7034 -213599.4518 18426.5950 0.0000 0.0000 34474.3421 -156195.6632 298.4470 -190670.0053 -156106.3059 299.0324 61.5469 94.0290 560955.0834 -8.0589 -8.1434 PRESSURE: 8519000 -65.7014 -57.8206 43.5696 -57.8215 -32.0538 9.61915 43.5706 9.61859 39.4791 GPRESSURE: 8519000 -46.8309 -40.1024 121.736 -13.249 -21.3719 100.029 -38.8426 -26.1916 110.805 PRESSAVG: 8519000 -14.3428 1.29002 -9.01785 1.29007 9.99905 13.5459 -9.01786 13.546 7.22833 GPRESSAVG: 8519000 -14.0222 1.4179 -9.59523 1.45441 9.79037 13.3161 -8.97469 13.9763 7.31428 TIMING: 8519000 CPU: 22407.6, 0.00258553/step Wall: 22407.6, 0.00258553/step, 1.06366 hours remaining, 213.406250 MB of memory in use. ENERGY: 8519000 631.2514 1928.2054 1834.3871 99.8324 -213147.2448 18111.8639 0.0000 0.0000 34575.3840 -155966.3206 299.3218 -190541.7046 -155873.6661 297.9849 -19.4254 14.2008 561290.8779 0.9615 1.0275 PRESSURE: 8520000 30.544 193.839 -3.27842 193.841 -0.412062 -156.042 -3.27819 -156.043 3.5221 GPRESSURE: 8520000 68.455 156.926 22.8452 214.328 10.9389 -150.251 10.2526 -184.542 51.2856 PRESSAVG: 8520000 -30.2324 31.2292 9.7263 31.2292 9.06285 29.7934 9.72629 29.7934 21.0676 GPRESSAVG: 8520000 -30.4044 31.109 9.71755 31.5117 9.11335 29.687 9.60162 29.8456 21.051 TIMING: 8520000 CPU: 22410.2, 0.00259068/step Wall: 22410.2, 0.00259068/step, 1.06506 hours remaining, 213.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8520000 601.2069 1959.9909 1821.3952 118.1151 -213341.1459 18201.0204 0.0000 0.0000 34639.5366 -155999.8808 299.8771 -190639.4174 -155901.9219 298.9269 11.2180 43.5598 560966.3293 -0.0340 -0.0800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8520000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8520000 WRITING COORDINATES TO RESTART FILE AT STEP 8520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22414.4 LDB: ============== END OF LOAD BALANCING =============== 22414.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22414.4 LDB: ============= START OF LOAD BALANCING ============== 22414.7 LDB: Largest compute 5797 load 0.023440 is 19.5% of average load 0.120268 LDB: Average compute 0.001357 is 1.1% of average load 0.120268 LDB: TIME 22414.7 LOAD: AVG 0.120268 MAX 0.168108 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.543 MB LDB: TIME 22414.7 LOAD: AVG 0.120268 MAX 0.168108 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.543 MB LDB: TIME 22414.7 LOAD: AVG 0.120268 MAX 0.168108 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22414.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22414.7 PRESSURE: 8521000 -163.183 15.3358 -55.8327 15.3364 60.2465 91.0425 -55.8317 91.043 -95.7943 GPRESSURE: 8521000 -137.123 -77.3838 -36.7703 127.795 87.5239 14.4377 -58.8885 75.0506 -52.9588 PRESSAVG: 8521000 20.6104 0.107291 -3.894 0.107324 -1.29321 -10.4259 -3.89399 -10.426 -7.56123 GPRESSAVG: 8521000 20.4561 0.350075 -3.89364 -0.119862 -1.08383 -10.5101 -3.59288 -10.1141 -7.48842 TIMING: 8521000 CPU: 22412.9, 0.00262914/step Wall: 22412.9, 0.00262914/step, 1.08014 hours remaining, 211.023438 MB of memory in use. ENERGY: 8521000 665.6150 1905.7860 1855.6648 110.2382 -213031.9868 18195.1720 0.0000 0.0000 34498.0501 -155801.4608 298.6523 -190299.5109 -155704.8320 299.8113 -66.2435 -34.1860 562264.9149 3.9187 3.9613 PRESSURE: 8522000 76.3845 -39.1354 -95.6937 -39.1376 11.6839 -58.5264 -95.694 -58.5276 35.6873 GPRESSURE: 8522000 135.568 -59.1062 -158.393 -32.044 -13.7348 -81.8344 -57.0455 -76.9881 80.3578 PRESSAVG: 8522000 -1.95361 -26.0021 3.64433 -26.0021 -6.99007 24.7611 3.64435 24.7611 2.60194 GPRESSAVG: 8522000 -1.9053 -26.058 3.88627 -26.3522 -6.96997 24.7853 3.30786 24.7115 2.53996 TIMING: 8522000 CPU: 22415.5, 0.00260032/step Wall: 22415.5, 0.00260032/step, 1.06758 hours remaining, 211.023438 MB of memory in use. ENERGY: 8522000 663.1165 1880.6471 1846.5258 107.7033 -213042.3935 18210.0115 0.0000 0.0000 34704.3995 -155629.9900 300.4387 -190334.3895 -155537.7530 299.1851 41.2519 67.3971 561562.3696 -2.1139 -2.1118 PRESSURE: 8523000 -86.415 173.691 10.8221 173.69 -311.679 52.9624 10.8213 52.9617 -292.018 GPRESSURE: 8523000 -72.5927 236.749 -15.5803 157.848 -279.575 98.3851 52.2552 58.6207 -231.877 PRESSAVG: 8523000 17.7435 22.65 2.28076 22.65 -19.9401 -4.04731 2.28077 -4.04733 22.8669 GPRESSAVG: 8523000 17.9072 23.0755 1.90106 22.5878 -19.986 -3.82892 2.63794 -4.39626 22.834 TIMING: 8523000 CPU: 22418.1, 0.00259148/step Wall: 22418.1, 0.00259148/step, 1.06323 hours remaining, 211.023438 MB of memory in use. ENERGY: 8523000 618.9326 1859.8271 1836.4663 102.4726 -212297.3058 17724.7343 0.0000 0.0000 34676.3295 -155478.5435 300.1956 -190154.8729 -155391.9038 300.0512 -230.0375 -194.6815 563476.1489 6.8901 6.9184 PRESSURE: 8524000 -167.114 71.0522 201.308 71.053 -83.0484 16.9893 201.308 16.9906 -106.067 GPRESSURE: 8524000 -134.189 92.0975 216.989 3.05364 -58.1693 13.1844 199.831 40.1774 -73.6541 PRESSAVG: 8524000 -47.6657 14.7756 11.2186 14.7756 22.0786 -3.40755 11.2186 -3.40754 36.703 GPRESSAVG: 8524000 -47.5926 14.4078 11.1369 14.7699 22.3236 -3.67815 11.328 -3.79043 36.5011 TIMING: 8524000 CPU: 22420.7, 0.00259348/step Wall: 22420.7, 0.00259348/step, 1.06333 hours remaining, 211.023438 MB of memory in use. ENERGY: 8524000 668.1113 1822.3579 1838.1435 106.9022 -212225.4282 17803.3237 0.0000 0.0000 34456.8217 -155529.7680 298.2954 -189986.5897 -155429.1586 299.7344 -118.7429 -88.6709 563404.0164 3.7053 3.7440 LDB: ============= START OF LOAD BALANCING ============== 22424.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22424.8 LDB: =============== DONE WITH MIGRATION ================ 22424.8 LDB: ============= START OF LOAD BALANCING ============== 22425.1 LDB: Largest compute 5797 load 0.024068 is 20.0% of average load 0.120314 LDB: Average compute 0.001356 is 1.1% of average load 0.120314 LDB: TIME 22425.1 LOAD: AVG 0.120314 MAX 0.166103 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 22425.1 LOAD: AVG 0.120314 MAX 0.166103 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 22425.1 LOAD: AVG 0.120314 MAX 0.166103 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22425.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22425.1 PRESSURE: 8525000 64.6849 15.5184 -117.038 15.5186 5.49022 -18.5826 -117.039 -18.5826 -150.111 GPRESSURE: 8525000 98.7235 76.9314 -79.9157 34.7412 30.4365 -21.6648 -107.436 -76.0739 -100.729 PRESSAVG: 8525000 18.3594 3.63714 14.5748 3.6371 -44.3021 6.21289 14.5748 6.21291 24.0806 GPRESSAVG: 8525000 18.5012 3.89431 14.7307 3.95481 -44.4161 6.20061 14.288 6.56924 24.0036 TIMING: 8525000 CPU: 22423.3, 0.00260321/step Wall: 22423.3, 0.00260321/step, 1.06659 hours remaining, 211.535156 MB of memory in use. ENERGY: 8525000 634.2140 1873.2449 1847.1951 105.6191 -212918.6196 18000.5054 0.0000 0.0000 34633.8103 -155824.0307 299.8276 -190457.8410 -155725.4197 299.5996 -26.6451 9.4771 561343.0714 -0.6207 -0.6371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8525000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8525000 WRITING COORDINATES TO RESTART FILE AT STEP 8525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8526000 -20.1582 146.967 104.389 146.968 75.8353 -41.8113 104.39 -41.811 -95.7061 GPRESSURE: 8526000 67.3434 174.454 77.0287 144.267 76.3929 30.9091 -8.73594 -82.4677 -72.7537 PRESSAVG: 8526000 11.5968 -20.8456 -11.6863 -20.8455 -19.9599 -13.1122 -11.6863 -13.1122 3.64078 GPRESSAVG: 8526000 11.5923 -20.953 -11.8237 -20.5183 -19.957 -13.2165 -11.5883 -13.0417 3.68231 TIMING: 8526000 CPU: 22425.9, 0.00260877/step Wall: 22425.9, 0.00260877/step, 1.06815 hours remaining, 211.660156 MB of memory in use. ENERGY: 8526000 655.6181 1869.7035 1818.2770 100.3496 -213099.0097 18106.6638 0.0000 0.0000 34685.7550 -155862.6427 300.2772 -190548.3977 -155771.4021 298.9826 -13.3430 23.6609 561554.5856 -1.5741 -1.5608 PRESSURE: 8527000 -142.788 73.5668 -76.1211 73.5661 -5.96761 -24.1598 -76.1201 -24.1587 229.21 GPRESSURE: 8527000 -139.551 49.253 -64.4375 -27.2099 68.7151 28.9772 -20.8795 -7.82853 244.886 PRESSAVG: 8527000 15.4493 3.47338 -11.7007 3.47338 -28.9309 -14.632 -11.7008 -14.632 0.530407 GPRESSAVG: 8527000 15.1577 3.01864 -11.6993 3.32023 -28.7222 -14.2955 -11.7978 -15.0745 0.485472 TIMING: 8527000 CPU: 22428.5, 0.00259441/step Wall: 22428.5, 0.00259441/step, 1.06155 hours remaining, 211.660156 MB of memory in use. ENERGY: 8527000 620.0406 1892.8947 1831.0632 90.6731 -213221.1352 18492.9645 0.0000 0.0000 34548.4364 -155745.0628 299.0885 -190293.4991 -155653.7474 299.4414 26.8182 58.0168 562162.4121 -4.3171 -4.3597 PRESSURE: 8528000 96.2095 79.5271 15.8214 79.5264 -182.016 81.192 15.8211 81.1917 -306.286 GPRESSURE: 8528000 130.863 33.641 16.2014 115.474 -155.608 83.6473 -38.5283 62.6525 -264.585 PRESSAVG: 8528000 18.0679 4.83591 -33.8653 4.83592 10.8062 5.87735 -33.8653 5.87737 -12.1386 GPRESSAVG: 8528000 18.2425 5.02877 -33.8331 4.56328 10.6978 5.28056 -33.8299 6.32214 -12.1829 TIMING: 8528000 CPU: 22431, 0.0025916/step Wall: 22431, 0.0025916/step, 1.05968 hours remaining, 211.660156 MB of memory in use. ENERGY: 8528000 668.6574 1838.7696 1854.2519 101.6054 -212587.4083 18111.0199 0.0000 0.0000 34659.1512 -155353.9529 300.0469 -190013.1041 -155257.7740 299.4957 -130.6972 -96.4434 563526.8862 5.5785 5.5858 LDB: ============= START OF LOAD BALANCING ============== 22435.2 LDB: ============== END OF LOAD BALANCING =============== 22435.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22435.2 LDB: ============= START OF LOAD BALANCING ============== 22435.5 LDB: Largest compute 5797 load 0.023482 is 19.5% of average load 0.120376 LDB: Average compute 0.001364 is 1.1% of average load 0.120376 LDB: TIME 22435.5 LOAD: AVG 0.120376 MAX 0.167371 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 22435.5 LOAD: AVG 0.120376 MAX 0.167371 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 22435.5 LOAD: AVG 0.120376 MAX 0.167371 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 22435.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22435.5 PRESSURE: 8529000 -46.5264 -164.218 -23.6927 -164.217 -82.5848 0.132105 -23.6934 0.13165 -164.021 GPRESSURE: 8529000 17.857 -135.815 -88.0508 -218.061 -20.919 -53.6112 11.5619 -39.4735 -201.326 PRESSAVG: 8529000 35.0469 -16.2438 0.0526286 -16.2439 -5.69723 -10.822 0.0526469 -10.822 -23.6173 GPRESSAVG: 8529000 34.8809 -15.8318 -0.302043 -15.9315 -5.54133 -10.59 -0.0530356 -10.873 -23.7262 TIMING: 8529000 CPU: 22433.7, 0.00261248/step Wall: 22433.7, 0.00261248/step, 1.06749 hours remaining, 211.660156 MB of memory in use. ENERGY: 8529000 618.7445 1905.0829 1864.6449 109.8427 -212672.0734 18021.7752 0.0000 0.0000 34542.1397 -155609.8434 299.0340 -190151.9832 -155517.8111 299.8036 -97.7107 -68.1294 563577.7273 1.9108 1.8711 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8530000 WRITING COORDINATES TO RESTART FILE AT STEP 8530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8530000 33.776 -41.5134 -138.415 -41.512 -39.5643 158.685 -138.415 158.685 -31.9028 GPRESSURE: 8530000 50.0372 -0.542979 -149.177 -44.3711 -18.9023 204.828 -183.906 88.5928 13.4819 PRESSAVG: 8530000 19.6171 -12.4856 -0.442682 -12.4856 -2.04025 3.05889 -0.442664 3.05888 -11.4002 GPRESSAVG: 8530000 19.9493 -12.4884 0.517558 -12.6053 -2.28511 3.51219 -0.625027 3.12342 -11.342 TIMING: 8530000 CPU: 22436.3, 0.00267956/step Wall: 22436.3, 0.00267956/step, 1.09415 hours remaining, 211.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8530000 640.7126 1839.9762 1832.8721 101.7741 -212649.5033 18046.2640 0.0000 0.0000 34506.0976 -155681.8068 298.7219 -190187.9043 -155579.9234 299.5027 -12.5637 14.8723 563414.5187 2.0589 2.1074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8530000 PRESSURE: 8531000 12.0608 -38.5229 -99.2306 -38.5219 45.3784 -143.928 -99.2322 -143.929 -73.3825 GPRESSURE: 8531000 26.9089 -39.3313 -47.1744 -47.733 155.937 -51.1984 -159.25 -108.128 -98.0268 PRESSAVG: 8531000 -6.53725 -10.7222 -28.153 -10.7222 -11.8376 15.2782 -28.153 15.2782 4.85297 GPRESSAVG: 8531000 -6.59594 -10.8764 -28.7045 -10.7535 -12.0539 15.102 -28.1663 14.8926 4.89592 TIMING: 8531000 CPU: 22438.9, 0.00258872/step Wall: 22438.9, 0.00258872/step, 1.05634 hours remaining, 211.730469 MB of memory in use. ENERGY: 8531000 620.2181 1899.6912 1824.1428 107.7380 -212851.7802 18110.9179 0.0000 0.0000 34443.3958 -155845.6764 298.1791 -190289.0722 -155755.6008 298.9865 -5.3144 28.2730 562207.1182 -4.5073 -4.5846 PRESSURE: 8532000 -211.245 122.617 -264.1 122.618 -77.3375 20.1753 -264.101 20.1742 105.284 GPRESSURE: 8532000 -180.91 71.4933 -202.913 101.563 -38.0058 -8.78621 -206.293 123.362 127.768 PRESSAVG: 8532000 20.95 -19.7418 17.5636 -19.7418 20.8147 13.2689 17.5636 13.2689 -12.0016 GPRESSAVG: 8532000 20.9908 -19.8829 17.6634 -19.9574 20.9792 13.3333 17.693 13.7743 -12.1662 TIMING: 8532000 CPU: 22441.5, 0.00258893/step Wall: 22441.5, 0.00258893/step, 1.05571 hours remaining, 211.730469 MB of memory in use. ENERGY: 8532000 652.5186 1924.2770 1811.3148 93.2802 -212880.9983 17993.4425 0.0000 0.0000 34595.8586 -155810.3067 299.4990 -190406.1653 -155712.9719 299.0768 -61.0995 -30.3828 562967.8765 9.9210 9.9346 LDB: ============= START OF LOAD BALANCING ============== 22445.7 LDB: ============== END OF LOAD BALANCING =============== 22445.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22445.7 LDB: ============= START OF LOAD BALANCING ============== 22445.9 LDB: Largest compute 5797 load 0.022832 is 19.0% of average load 0.120158 LDB: Average compute 0.001360 is 1.1% of average load 0.120158 LDB: TIME 22445.9 LOAD: AVG 0.120158 MAX 0.163253 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.051 MB LDB: TIME 22445.9 LOAD: AVG 0.120158 MAX 0.163253 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 22445.9 LOAD: AVG 0.120158 MAX 0.163253 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22445.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22445.9 PRESSURE: 8533000 10.643 98.6232 -6.24118 98.6234 -50.9013 -24.3323 -6.241 -24.3322 -200.448 GPRESSURE: 8533000 9.33843 46.1767 54.5559 127.299 24.0886 29.4446 -0.636173 6.07766 -175.058 PRESSAVG: 8533000 18.9642 -4.80517 0.417693 -4.80515 2.65064 4.47521 0.417717 4.47516 -25.2994 GPRESSAVG: 8533000 18.976 -4.62962 0.578509 -4.79648 2.66084 4.6142 0.226783 4.28578 -25.395 TIMING: 8533000 CPU: 22444.1, 0.00259275/step Wall: 22444.1, 0.00259275/step, 1.05654 hours remaining, 210.765625 MB of memory in use. ENERGY: 8533000 666.4457 1898.2744 1848.6789 110.2726 -212933.7358 18099.1993 0.0000 0.0000 34746.1197 -155564.7452 300.7998 -190310.8649 -155467.7103 299.4818 -80.2354 -47.2105 561559.6014 -1.2282 -1.2527 PRESSURE: 8534000 -47.4387 101.64 -137.268 101.64 -190.901 -41.374 -137.269 -41.3737 -135.551 GPRESSURE: 8534000 -46.9567 115.342 -92.1476 18.84 -99.1851 30.079 -114.549 -52.0233 -126.365 PRESSAVG: 8534000 -37.4019 7.85498 0.472567 7.85496 36.2613 -10.0205 0.472619 -10.0205 7.63831 GPRESSAVG: 8534000 -37.216 8.01237 0.391518 7.85765 36.2215 -10.1094 0.895455 -10.3036 7.513 TIMING: 8534000 CPU: 22446.7, 0.00258539/step Wall: 22446.7, 0.00258539/step, 1.05283 hours remaining, 210.968750 MB of memory in use. ENERGY: 8534000 607.8648 1918.3901 1829.0499 115.9363 -212548.9106 17817.2129 0.0000 0.0000 34524.3641 -155736.0925 298.8801 -190260.4566 -155635.5444 299.5270 -124.6303 -90.8358 560509.2224 2.1659 2.1728 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8535000 WRITING COORDINATES TO RESTART FILE AT STEP 8535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8535000 356.404 -20.9148 -26.6783 -20.9148 173.668 24.1367 -26.6779 24.1357 251.295 GPRESSURE: 8535000 377.183 -8.63614 40.4561 -89.2845 228.241 109.812 -44.5907 -40.47 265.047 PRESSAVG: 8535000 -30.4303 -4.71149 -5.56616 -4.71151 13.925 -36.0722 -5.56616 -36.0721 18.3781 GPRESSAVG: 8535000 -30.5887 -5.30336 -5.37582 -4.59735 14.2393 -35.6974 -5.6859 -36.2428 18.1823 TIMING: 8535000 CPU: 22449.3, 0.00260343/step Wall: 22449.3, 0.00260343/step, 1.05945 hours remaining, 210.968750 MB of memory in use. ENERGY: 8535000 629.7270 1912.8915 1862.7829 100.5836 -213502.0722 18771.0002 0.0000 0.0000 34635.5199 -155589.5670 299.8424 -190225.0869 -155500.1226 299.1337 260.4554 290.1570 562070.9469 0.6243 0.6110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8535000 PRESSURE: 8536000 -37.0629 37.6671 -6.96415 37.667 -43.0675 13.7735 -6.96308 13.7754 115.022 GPRESSURE: 8536000 -27.1183 29.7055 -4.27417 43.2923 48.9672 10.035 11.3921 92.4645 117.176 PRESSAVG: 8536000 2.9065 8.63068 -19.5767 8.63066 -0.0760343 29.2971 -19.5767 29.2971 26.3903 GPRESSAVG: 8536000 2.84355 8.92145 -19.6111 8.25873 0.0356763 29.0389 -19.9136 29.3423 26.6187 TIMING: 8536000 CPU: 22451.9, 0.0025955/step Wall: 22451.9, 0.0025955/step, 1.0555 hours remaining, 210.968750 MB of memory in use. ENERGY: 8536000 657.5304 1815.5350 1825.3008 104.5755 -213021.9210 18377.2161 0.0000 0.0000 34814.6922 -155427.0710 301.3935 -190241.7633 -155332.2483 299.8067 11.6307 46.3416 563827.0571 9.7402 9.8326 LDB: ============= START OF LOAD BALANCING ============== 22456 LDB: ============== END OF LOAD BALANCING =============== 22456 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22456 LDB: ============= START OF LOAD BALANCING ============== 22456.3 LDB: Largest compute 5797 load 0.023138 is 19.2% of average load 0.120361 LDB: Average compute 0.001359 is 1.1% of average load 0.120361 LDB: TIME 22456.3 LOAD: AVG 0.120361 MAX 0.165455 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.59 MB LDB: TIME 22456.3 LOAD: AVG 0.120361 MAX 0.165455 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.59 MB LDB: TIME 22456.3 LOAD: AVG 0.120361 MAX 0.165455 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.59 MB LDB: ============== END OF LOAD BALANCING =============== 22456.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22456.3 PRESSURE: 8537000 -144.36 -123.158 26.8963 -123.158 40.8821 49.9054 26.8956 49.9061 -150.921 GPRESSURE: 8537000 -117.093 -84.5095 142.262 -137.734 91.4668 54.6033 -83.7881 51.6478 -124.617 PRESSAVG: 8537000 -30.4805 8.13731 -10.5196 8.13729 25.889 34.6368 -10.5196 34.6367 3.14163 GPRESSAVG: 8537000 -30.4525 8.05913 -10.3322 8.57653 25.4382 34.1636 -9.69968 35.0644 3.60935 TIMING: 8537000 CPU: 22454.5, 0.00260299/step Wall: 22454.5, 0.00260299/step, 1.05783 hours remaining, 212.105469 MB of memory in use. ENERGY: 8537000 650.9814 1862.0971 1817.6083 116.2952 -212572.7864 18051.3556 0.0000 0.0000 34734.0611 -155340.3877 300.6954 -190074.4488 -155246.4978 300.2657 -84.7995 -50.0812 562564.2697 -0.4833 -0.4683 PRESSURE: 8538000 -88.0609 -84.4875 32.4189 -84.4885 -0.946717 -109.426 32.42 -109.426 -211.802 GPRESSURE: 8538000 -66.696 -64.0363 -23.3007 -11.1049 83.4538 -99.9145 53.1277 -140.425 -224.324 PRESSAVG: 8538000 -16.4238 0.748812 25.1077 0.748817 3.1713 -33.6918 25.1077 -33.6918 9.10369 GPRESSAVG: 8538000 -16.4767 0.484274 25.347 0.728752 3.36737 -33.4508 24.6361 -34.033 9.16018 TIMING: 8538000 CPU: 22457.1, 0.00259437/step Wall: 22457.1, 0.00259437/step, 1.0536 hours remaining, 212.105469 MB of memory in use. ENERGY: 8538000 653.4826 1938.7706 1805.5445 105.6235 -212635.1663 17917.4652 0.0000 0.0000 34691.5109 -155522.7691 300.3271 -190214.2800 -155430.9436 300.1979 -100.2698 -69.1889 561993.9157 -1.3829 -1.3164 PRESSURE: 8539000 58.1403 99.5626 155.863 99.5627 -39.9951 -29.5158 155.862 -29.5153 -144.279 GPRESSURE: 8539000 80.7718 87.8376 107.214 90.6157 33.8761 -80.5775 1.20391 16.2544 -142.251 PRESSAVG: 8539000 11.3153 8.4555 8.66013 8.45548 5.9828 1.9655 8.66012 1.96552 -23.9642 GPRESSAVG: 8539000 11.617 8.38308 8.52343 8.72494 6.00915 1.67669 8.90439 2.2824 -24.3114 TIMING: 8539000 CPU: 22459.7, 0.00258533/step Wall: 22459.7, 0.00258533/step, 1.04921 hours remaining, 212.105469 MB of memory in use. ENERGY: 8539000 636.1957 1869.8834 1825.4417 113.4959 -213168.1102 18243.1857 0.0000 0.0000 34653.7031 -155826.2046 299.9998 -190479.9077 -155736.3299 299.0282 -42.0445 -9.2009 562310.0920 -2.2220 -2.2284 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8540000 WRITING COORDINATES TO RESTART FILE AT STEP 8540000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8540000 -35.8811 -193.311 -82.5271 -193.31 -275.076 -22.601 -82.5262 -22.6001 -104.872 GPRESSURE: 8540000 -19.4616 -201.682 8.30428 -143.01 -228.626 64.2849 -146.744 -34.9727 -67.0873 PRESSAVG: 8540000 27.8019 17.3264 30.2907 17.3264 -17.0305 8.97074 30.2907 8.97074 9.09935 GPRESSAVG: 8540000 27.6674 17.5728 30.6121 16.9713 -16.9878 9.0694 29.8957 8.69491 9.33867 TIMING: 8540000 CPU: 22462.3, 0.00263395/step Wall: 22462.3, 0.00263395/step, 1.06821 hours remaining, 212.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8540000 612.6743 1878.9444 1837.6750 103.4902 -212967.9975 18130.1052 0.0000 0.0000 34545.1836 -155859.9247 299.0603 -190405.1083 -155769.8090 299.2325 -138.6100 -105.0582 564865.2708 6.6236 6.6728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8540000 WRITING VELOCITIES TO RESTART FILE AT STEP 8540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22466.5 LDB: ============== END OF LOAD BALANCING =============== 22466.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22466.5 LDB: ============= START OF LOAD BALANCING ============== 22466.7 LDB: Largest compute 5797 load 0.021986 is 18.3% of average load 0.120254 LDB: Average compute 0.001351 is 1.1% of average load 0.120254 LDB: TIME 22466.7 LOAD: AVG 0.120254 MAX 0.16795 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 22466.7 LOAD: AVG 0.120254 MAX 0.16795 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: TIME 22466.7 LOAD: AVG 0.120254 MAX 0.16795 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22466.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22466.7 PRESSURE: 8541000 97.2613 -186.861 68.3813 -186.86 -231.45 7.92719 68.3802 7.92866 -68.2912 GPRESSURE: 8541000 112.481 -297.983 105.66 -101.415 -176.694 29.6863 108.997 -31.3459 -39.8755 PRESSAVG: 8541000 44.3179 2.69823 9.94394 2.69821 -22.9951 -7.43736 9.94399 -7.43731 -15.0345 GPRESSAVG: 8541000 44.5546 2.37672 9.8792 3.34227 -22.7626 -7.1783 10.0344 -7.24953 -15.3129 TIMING: 8541000 CPU: 22464.9, 0.00260987/step Wall: 22464.9, 0.00260987/step, 1.05772 hours remaining, 211.535156 MB of memory in use. ENERGY: 8541000 644.6411 1899.9067 1857.2681 109.9937 -212870.2645 17933.9335 0.0000 0.0000 34779.1256 -155645.3957 301.0856 -190424.5213 -155560.6088 299.3856 -67.4933 -34.6964 561545.0333 2.0961 2.1597 PRESSURE: 8542000 52.3516 34.934 87.7027 34.9345 92.2749 -129.28 87.7022 -129.28 255.975 GPRESSURE: 8542000 95.3417 28.6188 158.104 -29.2909 144.505 -154.911 37.2243 -177.679 253.869 PRESSAVG: 8542000 -7.01094 13.5483 16.0711 13.5483 -15.7612 -21.2735 16.0711 -21.2736 13.0091 GPRESSAVG: 8542000 -6.89098 13.8913 15.8942 13.1571 -15.6836 -21.2737 16.1058 -21.4718 13.0092 TIMING: 8542000 CPU: 22467.5, 0.0025883/step Wall: 22467.5, 0.0025883/step, 1.04826 hours remaining, 211.738281 MB of memory in use. ENERGY: 8542000 622.6264 1964.0340 1810.0282 112.1771 -213091.3438 18339.5906 0.0000 0.0000 34507.2122 -155735.6753 298.7316 -190242.8875 -155634.9893 299.6767 133.5338 164.5718 560533.9008 -3.2544 -3.1885 PRESSURE: 8543000 -64.3377 160.829 26.1129 160.829 -115.719 -64.9904 26.1127 -64.9886 -250.066 GPRESSURE: 8543000 -134.868 89.378 37.1957 122.794 -48.5861 -9.05596 -10.8205 -139.197 -142.549 PRESSAVG: 8543000 44.4625 -19.0207 22.5638 -19.0207 -27.4664 9.45015 22.5638 9.45011 -13.0863 GPRESSAVG: 8543000 44.376 -18.9914 22.6555 -19.6004 -27.207 9.59886 22.915 9.72013 -13.2142 TIMING: 8543000 CPU: 22470.1, 0.00259903/step Wall: 22470.1, 0.00259903/step, 1.05188 hours remaining, 211.941406 MB of memory in use. ENERGY: 8543000 654.9493 1863.2817 1835.6750 105.7060 -212636.2872 18007.1328 0.0000 0.0000 34532.9590 -155636.5834 298.9545 -190169.5424 -155536.7937 299.1865 -143.3742 -108.6675 562725.6179 1.3033 1.3183 PRESSURE: 8544000 218.343 30.0957 -80.2475 30.0964 6.42457 -12.1099 -80.2486 -12.1095 136.647 GPRESSURE: 8544000 277.918 19.7719 -143.431 6.35021 61.7501 22.3895 -28.3399 29.1582 135.141 PRESSAVG: 8544000 -15.3868 26.8249 -20.6966 26.8249 -30.7574 18.9496 -20.6966 18.9495 30.0889 GPRESSAVG: 8544000 -14.8151 27.0542 -20.819 26.5619 -30.9546 18.3986 -20.7554 18.8696 29.8802 TIMING: 8544000 CPU: 22472.7, 0.00259388/step Wall: 22472.7, 0.00259388/step, 1.04908 hours remaining, 211.941406 MB of memory in use. ENERGY: 8544000 606.8761 1886.4789 1813.4111 97.9876 -213066.5942 18297.3488 0.0000 0.0000 34619.3272 -155745.1644 299.7022 -190364.4917 -155653.7894 299.5734 120.4715 158.2696 561233.0600 -5.3517 -5.2965 LDB: ============= START OF LOAD BALANCING ============== 22476.8 LDB: ============== END OF LOAD BALANCING =============== 22476.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22476.8 LDB: ============= START OF LOAD BALANCING ============== 22477.1 LDB: Largest compute 5797 load 0.023437 is 19.5% of average load 0.120221 LDB: Average compute 0.001353 is 1.1% of average load 0.120221 LDB: TIME 22477.1 LOAD: AVG 0.120221 MAX 0.167435 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 22477.1 LOAD: AVG 0.120221 MAX 0.167435 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: TIME 22477.1 LOAD: AVG 0.120221 MAX 0.167435 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: ============== END OF LOAD BALANCING =============== 22477.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22477.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8545000 WRITING COORDINATES TO RESTART FILE AT STEP 8545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8545000 146.577 -32.2983 259.816 -32.2983 380.905 -94.0531 259.816 -94.0521 -164.862 GPRESSURE: 8545000 191.264 24.7916 229.12 -90.2399 420.952 -195.067 239.446 -44.9182 -153.232 PRESSAVG: 8545000 -18.0369 -21.7204 20.4684 -21.7204 30.195 -32.2188 20.4684 -32.2189 -13.7012 GPRESSAVG: 8545000 -18.4292 -21.6891 20.4417 -21.6912 30.3219 -32.3017 20.1842 -32.056 -13.4958 TIMING: 8545000 CPU: 22477.3, 0.0046371/step Wall: 22477.3, 0.0046371/step, 1.87416 hours remaining, 211.535156 MB of memory in use. ENERGY: 8545000 652.3123 1900.0906 1825.5141 119.1200 -213069.3857 18315.1904 0.0000 0.0000 34571.8075 -155685.3509 299.2908 -190257.1584 -155589.3710 298.8820 120.8735 152.9946 561257.5650 -0.5144 -0.5344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8545000 PRESSURE: 8546000 -181.75 128.034 -82.2582 128.035 -68.1275 75.8376 -82.2572 75.8374 -37.3623 GPRESSURE: 8546000 -128.55 139.736 -111.353 98.4647 -74.8907 0.579568 3.98232 165.547 6.37034 PRESSAVG: 8546000 5.46292 12.8442 53.9034 12.8442 -24.1698 -23.7904 53.9033 -23.7905 -1.37166 GPRESSAVG: 8546000 5.22963 13.1541 54.2527 12.5641 -24.1352 -23.6637 53.9703 -23.9744 -1.44501 TIMING: 8546000 CPU: 22479.9, 0.00258291/step Wall: 22479.9, 0.00258291/step, 1.04321 hours remaining, 211.535156 MB of memory in use. ENERGY: 8546000 598.1053 1901.8349 1839.6211 112.8579 -212331.5013 17808.8334 0.0000 0.0000 34393.6196 -155676.6290 297.7482 -190070.2486 -155581.7272 299.1715 -95.7467 -65.6902 563876.6179 -6.6929 -6.7835 PRESSURE: 8547000 32.4514 -72.3248 11.6744 -72.3245 -53.8404 -88.2432 11.6741 -88.2429 55.3407 GPRESSURE: 8547000 10.7829 4.49458 83.9883 -89.3343 -0.965016 -43.4741 -22.5782 -168.059 96.8255 PRESSAVG: 8547000 62.411 -17.4432 3.61711 -17.4432 -28.8194 7.97093 3.61709 7.97095 -17.7975 GPRESSAVG: 8547000 62.4484 -17.8389 3.69569 -17.1679 -28.9347 7.81731 3.23302 8.15267 -17.817 TIMING: 8547000 CPU: 22482.5, 0.00259209/step Wall: 22482.5, 0.00259209/step, 1.0462 hours remaining, 211.734375 MB of memory in use. ENERGY: 8547000 640.1278 1883.7347 1839.0307 112.0287 -212776.9548 18052.6889 0.0000 0.0000 34690.9523 -155558.3917 300.3222 -190249.3440 -155472.9132 299.4987 11.3172 35.5478 563420.6153 5.2647 5.2322 PRESSURE: 8548000 -111.627 -8.97543 115.6 -8.97647 -20.666 -38.3339 115.6 -38.3336 -168.217 GPRESSURE: 8548000 -45.1607 -41.7123 49.3666 -16.8671 20.4566 5.03539 166.829 -44.863 -170.296 PRESSAVG: 8548000 6.35585 3.88347 3.05922 3.88347 17.0218 35.4035 3.05924 35.4034 -20.9368 GPRESSAVG: 8548000 6.49649 4.26001 2.88673 3.44591 17.1426 35.391 3.34229 35.1411 -21.3142 TIMING: 8548000 CPU: 22485.1, 0.0025876/step Wall: 22485.1, 0.0025876/step, 1.04367 hours remaining, 211.734375 MB of memory in use. ENERGY: 8548000 603.7486 1855.1778 1828.2911 96.1091 -212982.9078 18225.5738 0.0000 0.0000 34700.9668 -155673.0404 300.4089 -190374.0072 -155569.6119 299.3091 -100.1698 -65.0001 563984.8545 0.8136 0.7749 LDB: ============= START OF LOAD BALANCING ============== 22489.2 LDB: ============== END OF LOAD BALANCING =============== 22489.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22489.2 LDB: ============= START OF LOAD BALANCING ============== 22489.5 LDB: Largest compute 5797 load 0.022350 is 18.6% of average load 0.120272 LDB: Average compute 0.001357 is 1.1% of average load 0.120272 LDB: TIME 22489.5 LOAD: AVG 0.120272 MAX 0.167973 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.789 MB LDB: TIME 22489.5 LOAD: AVG 0.120272 MAX 0.167973 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: TIME 22489.5 LOAD: AVG 0.120272 MAX 0.167973 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22489.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22489.5 PRESSURE: 8549000 -214.656 84.3212 117.165 84.3224 92.4914 -64.4232 117.165 -64.423 -148.813 GPRESSURE: 8549000 -204.239 65.7567 126.09 -28.82 130.932 -49.9727 186.716 -26.0464 -112.138 PRESSAVG: 8549000 -31.5677 -16.5613 11.7342 -16.5613 42.9248 24.2755 11.7342 24.2755 21.4036 GPRESSAVG: 8549000 -32.1141 -16.5962 12.0746 -16.719 43.0096 24.081 11.804 24.9623 21.9025 TIMING: 8549000 CPU: 22487.7, 0.00260817/step Wall: 22487.7, 0.00260817/step, 1.05124 hours remaining, 211.722656 MB of memory in use. ENERGY: 8549000 650.9708 1874.4018 1826.2592 106.4966 -212655.8612 18000.6347 0.0000 0.0000 34739.0655 -155458.0327 300.7388 -190197.0981 -155361.1357 300.1732 -90.3259 -61.8153 561050.3886 10.9202 10.9327 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8550000 WRITING COORDINATES TO RESTART FILE AT STEP 8550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8550000 -253.868 2.59099 101.026 2.59299 -40.6985 -57.6682 101.026 -57.6688 -48.9455 GPRESSURE: 8550000 -233.475 5.66182 48.9721 56.7909 -40.3707 -92.8048 107.125 -1.38176 29.8835 PRESSAVG: 8550000 -17.2869 28.8895 -15.3477 28.8895 15.0283 -6.99262 -15.3477 -6.9926 -3.27828 GPRESSAVG: 8550000 -17.0449 28.485 -15.2201 29.52 14.9707 -6.70597 -16.116 -7.12523 -3.38892 TIMING: 8550000 CPU: 22490.3, 0.00260064/step Wall: 22490.3, 0.00260064/step, 1.04748 hours remaining, 211.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8550000 651.7407 1859.7284 1879.6654 119.1803 -212751.5238 17879.9457 0.0000 0.0000 34654.2547 -155707.0087 300.0045 -190361.2633 -155613.0467 299.5973 -114.5039 -81.3206 563191.3443 -1.8456 -1.8210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8550000 WRITING VELOCITIES TO RESTART FILE AT STEP 8550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8551000 14.659 127.162 -30.9845 127.163 17.269 84.113 -30.9851 84.1119 152.759 GPRESSURE: 8551000 59.4318 85.7954 3.44181 114.968 41.5823 57.999 -18.7588 100.005 181.808 PRESSAVG: 8551000 -12.2102 18.8494 0.257894 18.8493 8.6896 7.283 0.25789 7.28303 -4.20425 GPRESSAVG: 8551000 -12.2543 19.2126 -0.309231 18.6116 8.94793 7.08128 1.00727 7.13937 -4.41978 TIMING: 8551000 CPU: 22492.9, 0.00260439/step Wall: 22492.9, 0.00260439/step, 1.04827 hours remaining, 212.093750 MB of memory in use. ENERGY: 8551000 616.2507 1891.7686 1868.8722 108.5899 -212947.2021 18340.4085 0.0000 0.0000 34512.8987 -155608.4135 298.7808 -190121.3122 -155519.6526 299.5131 61.5624 94.2742 563179.8151 -2.5749 -2.5754 PRESSURE: 8552000 -349.222 136.779 137.476 136.779 -223.661 92.0687 137.474 92.068 -13.1179 GPRESSURE: 8552000 -345.882 104.088 146.866 131.534 -162.025 17.1843 163.581 125.636 26.389 PRESSAVG: 8552000 -15.5455 10.35 32.502 10.35 -13.3882 4.33399 32.502 4.33395 43.2443 GPRESSAVG: 8552000 -15.631 9.96365 32.915 10.5024 -13.3307 4.40229 32.2968 4.34066 43.2073 TIMING: 8552000 CPU: 22495.5, 0.00258495/step Wall: 22495.5, 0.00258495/step, 1.03973 hours remaining, 212.093750 MB of memory in use. ENERGY: 8552000 631.6007 1871.0912 1870.0985 103.9621 -212652.8487 17954.9917 0.0000 0.0000 34235.4405 -155985.6640 296.3788 -190221.1045 -155884.5467 298.4931 -195.3337 -160.5059 564084.9678 4.7702 4.7485 LDB: ============= START OF LOAD BALANCING ============== 22499.6 LDB: ============== END OF LOAD BALANCING =============== 22499.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22499.6 LDB: ============= START OF LOAD BALANCING ============== 22499.9 LDB: Largest compute 5797 load 0.022517 is 18.7% of average load 0.120252 LDB: Average compute 0.001354 is 1.1% of average load 0.120252 LDB: TIME 22499.9 LOAD: AVG 0.120252 MAX 0.167225 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.207 MB LDB: TIME 22499.9 LOAD: AVG 0.120252 MAX 0.167225 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.207 MB LDB: TIME 22499.9 LOAD: AVG 0.120252 MAX 0.167225 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22499.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22499.9 PRESSURE: 8553000 -120.656 11.3346 64.9053 11.3345 -108.755 -33.8647 64.9043 -33.8649 -147.32 GPRESSURE: 8553000 -37.4622 -50.5034 71.5423 89.0717 -43.848 -54.3373 34.3793 -35.5518 -190.849 PRESSAVG: 8553000 7.48965 20.1288 2.30541 20.1289 4.50063 -11.2112 2.30542 -11.2112 5.81688 GPRESSAVG: 8553000 7.4376 20.3225 2.3405 20.1726 4.2978 -11.0326 2.07113 -11.2936 6.07834 TIMING: 8553000 CPU: 22498.1, 0.00260879/step Wall: 22498.1, 0.00260879/step, 1.04859 hours remaining, 211.523438 MB of memory in use. ENERGY: 8553000 636.8900 1857.7861 1853.1034 102.9546 -212591.9798 17878.5799 0.0000 0.0000 34713.8514 -155548.8144 300.5205 -190262.6659 -155453.6343 298.6352 -125.5770 -90.7199 562189.5831 5.9357 5.9379 PRESSURE: 8554000 -172.34 11.5569 0.648079 11.5554 134.69 -25.6657 0.648958 -25.6652 194.37 GPRESSURE: 8554000 -107.122 15.1169 1.52115 -20.7667 154.451 -9.21201 38.4463 -52.3601 215.796 PRESSAVG: 8554000 19.4251 -2.89803 16.7887 -2.89802 -6.87967 -6.44392 16.7886 -6.44397 10.4435 GPRESSAVG: 8554000 19.2656 -2.79782 16.5628 -3.12039 -6.95685 -6.73867 16.745 -5.92149 10.6336 TIMING: 8554000 CPU: 22500.7, 0.00259619/step Wall: 22500.7, 0.00259619/step, 1.0428 hours remaining, 211.523438 MB of memory in use. ENERGY: 8554000 609.0541 1899.1080 1852.5111 110.0945 -213007.2423 18227.5831 0.0000 0.0000 34670.0342 -155638.8572 300.1412 -190308.8914 -155541.8201 299.6053 52.2399 87.7082 561064.5475 7.6630 7.6475 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8555000 WRITING COORDINATES TO RESTART FILE AT STEP 8555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8555000 -27.1806 -9.77107 55.7847 -9.77229 31.5924 217.367 55.7854 217.368 132.912 GPRESSURE: 8555000 -47.6673 -73.0064 44.8451 -57.4922 72.3308 159.173 73.12 288.567 212.642 PRESSAVG: 8555000 -7.72945 -38.8581 13.5612 -38.8581 -14.3653 -7.56519 13.5612 -7.56518 17.7815 GPRESSAVG: 8555000 -7.92008 -38.8256 13.632 -39.104 -14.2162 -7.45134 13.9369 -7.88316 17.6316 TIMING: 8555000 CPU: 22503.3, 0.00261016/step Wall: 22503.3, 0.00261016/step, 1.04769 hours remaining, 211.648438 MB of memory in use. ENERGY: 8555000 646.9545 1877.2975 1859.3039 99.6089 -212960.8780 18266.0596 0.0000 0.0000 34455.5786 -155756.0751 298.2846 -190211.6538 -155661.4951 299.0618 45.7746 79.1020 562398.2306 -1.4378 -1.5015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8555000 WRITING VELOCITIES TO RESTART FILE AT STEP 8555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8556000 105.537 -82.9763 -9.87306 -82.9761 18.3695 -14.9506 -9.87262 -14.9501 85.7314 GPRESSURE: 8556000 145.85 -12.9734 31.3103 -135.358 48.5347 32.9178 1.51153 -101.832 111.824 PRESSAVG: 8556000 -44.364 9.75958 -1.07055 9.75958 27.698 -1.115 -1.07057 -1.11501 11.1845 GPRESSAVG: 8556000 -44.509 9.70858 -1.11306 10.141 27.6687 -0.783793 -1.27198 -1.10859 11.043 TIMING: 8556000 CPU: 22505.9, 0.00259638/step Wall: 22505.9, 0.00259638/step, 1.04144 hours remaining, 211.648438 MB of memory in use. ENERGY: 8556000 628.6023 1836.8519 1854.6146 110.1128 -213196.9627 18305.6593 0.0000 0.0000 34598.2363 -155862.8855 299.5196 -190461.1219 -155774.9450 298.4780 69.8792 102.0694 561685.1048 -1.8271 -1.9325 LDB: ============= START OF LOAD BALANCING ============== 22510.1 LDB: ============== END OF LOAD BALANCING =============== 22510.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22510.1 LDB: ============= START OF LOAD BALANCING ============== 22510.3 LDB: Largest compute 5787 load 0.022231 is 18.5% of average load 0.120397 LDB: Average compute 0.001360 is 1.1% of average load 0.120397 LDB: TIME 22510.3 LOAD: AVG 0.120397 MAX 0.165547 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.832 MB LDB: TIME 22510.3 LOAD: AVG 0.120397 MAX 0.165547 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: TIME 22510.3 LOAD: AVG 0.120397 MAX 0.165547 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22510.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22510.3 PRESSURE: 8557000 -477.9 -32.7305 -82.8258 -32.7312 -56.4297 15.9627 -82.8253 15.9624 112.995 GPRESSURE: 8557000 -418.114 -50.982 -130.357 26.8653 -24.4735 68.6076 -14.9827 -31.6587 121.789 PRESSAVG: 8557000 0.266892 12.5233 0.685567 12.5233 17.227 2.04383 0.685562 2.04383 16.3509 GPRESSAVG: 8557000 0.296142 12.1835 0.57808 12.9065 17.1332 1.72331 0.795517 1.86605 16.2541 TIMING: 8557000 CPU: 22508.5, 0.002609/step Wall: 22508.5, 0.002609/step, 1.04577 hours remaining, 211.339844 MB of memory in use. ENERGY: 8557000 645.2470 1847.6735 1865.1151 105.5278 -213079.6077 18037.7895 0.0000 0.0000 34619.6179 -155958.6369 299.7047 -190578.2548 -155860.3622 298.4732 -140.4448 -106.9330 562690.2915 11.2816 11.2278 PRESSURE: 8558000 -47.8265 13.5872 104.838 13.5868 -52.7809 99.9881 104.837 99.9862 -208.198 GPRESSURE: 8558000 -59.6601 10.919 -37.8207 -1.87415 9.07407 183.147 184.563 171.28 -153.629 PRESSAVG: 8558000 -28.22 22.7846 -4.78401 22.7845 4.58155 -14.4923 -4.78399 -14.4923 -0.219658 GPRESSAVG: 8558000 -28.2122 22.7644 -5.18345 22.9678 4.56545 -14.3914 -4.83845 -14.4173 -0.0887245 TIMING: 8558000 CPU: 22511.1, 0.00258925/step Wall: 22511.1, 0.00258925/step, 1.03714 hours remaining, 211.539062 MB of memory in use. ENERGY: 8558000 631.5808 1923.8394 1856.8302 115.8307 -213513.4281 18306.6839 0.0000 0.0000 34549.1152 -156129.5480 299.0943 -190678.6632 -156041.0831 297.9648 -102.9351 -68.0717 562723.2141 -7.9527 -7.9118 PRESSURE: 8559000 -97.8324 24.1931 -90.7275 24.1936 225.534 116.455 -90.7268 116.454 -74.8038 GPRESSURE: 8559000 -20.0539 78.9837 -75.1794 -21.5653 192.368 63.4846 -33.8679 168.095 -28.6548 PRESSAVG: 8559000 -6.43291 -6.16635 6.4353 -6.16636 6.67968 -13.8748 6.43531 -13.8748 18.0729 GPRESSAVG: 8559000 -6.31054 -6.05945 7.20918 -6.4498 6.77144 -14.0746 6.28654 -14.1534 17.9877 TIMING: 8559000 CPU: 22513.7, 0.00258865/step Wall: 22513.7, 0.00258865/step, 1.03618 hours remaining, 211.539062 MB of memory in use. ENERGY: 8559000 682.3896 1905.8670 1840.0608 102.8385 -213538.2776 18343.5353 0.0000 0.0000 34758.9996 -155904.5869 300.9113 -190663.5865 -155822.6925 298.7128 17.6326 47.8865 560549.1363 6.1066 6.1495 PRESSURE: 8560000 -280.952 12.6686 52.9941 12.6697 -137.512 134.845 52.9933 134.845 -103.319 GPRESSURE: 8560000 -248.103 -70.529 50.5192 62.7132 -121.362 113.236 6.65923 75.9107 -52.6003 PRESSAVG: 8560000 32.8034 -29.5891 -10.994 -29.5891 -30.9628 14.3203 -10.994 14.3203 0.183297 GPRESSAVG: 8560000 32.663 -29.4632 -11.5333 -29.7372 -31.143 14.4762 -10.7968 14.6409 0.4202 TIMING: 8560000 CPU: 22516.3, 0.00259767/step Wall: 22516.3, 0.00259767/step, 1.03907 hours remaining, 211.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8560000 664.1640 1871.0101 1865.4800 120.1888 -212940.8313 18110.8568 0.0000 0.0000 34469.1791 -155839.9527 298.4023 -190309.1317 -155750.8368 299.4252 -173.9276 -140.6882 563728.9002 0.6746 0.6468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8560000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8560000 WRITING COORDINATES TO RESTART FILE AT STEP 8560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22520.5 LDB: ============== END OF LOAD BALANCING =============== 22520.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22520.5 LDB: ============= START OF LOAD BALANCING ============== 22520.8 LDB: Largest compute 5797 load 0.023158 is 19.3% of average load 0.120290 LDB: Average compute 0.001365 is 1.1% of average load 0.120290 LDB: TIME 22520.8 LOAD: AVG 0.12029 MAX 0.166741 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 22520.8 LOAD: AVG 0.12029 MAX 0.166741 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: TIME 22520.8 LOAD: AVG 0.12029 MAX 0.166741 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22520.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22520.8 PRESSURE: 8561000 229.698 -84.9677 9.8391 -84.9678 -2.50675 -56.3336 9.8389 -56.3334 39.085 GPRESSURE: 8561000 216.602 -170.065 -13.723 -93.4106 99.3988 -91.4228 18.7581 29.7007 56.4786 PRESSAVG: 8561000 -8.44504 6.86867 16.9777 6.86868 0.202107 -12.639 16.9778 -12.639 11.1853 GPRESSAVG: 8561000 -8.61878 6.83812 16.7896 7.51063 0.460899 -13.0554 17.416 -12.6784 11.0809 TIMING: 8561000 CPU: 22519, 0.00268498/step Wall: 22519, 0.00268498/step, 1.07325 hours remaining, 212.242188 MB of memory in use. ENERGY: 8561000 679.8974 1887.2475 1832.6203 107.1038 -213448.7875 18526.0373 0.0000 0.0000 34346.8255 -156069.0557 297.3431 -190415.8812 -155979.7125 299.0097 88.7587 124.1597 560677.5087 0.9808 0.9743 PRESSURE: 8562000 116.637 -59.7611 25.8174 -59.7617 -45.4522 -95.8736 25.816 -95.8735 55.1045 GPRESSURE: 8562000 175.687 -37.0586 14.5466 -84.8867 -16.4755 -96.6741 106.983 -87.2015 59.0171 PRESSAVG: 8562000 10.4362 -23.9249 -15.6048 -23.925 -25.4236 8.92129 -15.6048 8.92127 31.9041 GPRESSAVG: 8562000 10.63 -24.1946 -15.2902 -24.3788 -25.4618 9.04388 -15.5828 8.79944 31.8378 TIMING: 8562000 CPU: 22521.6, 0.00258197/step Wall: 22521.6, 0.00258197/step, 1.03135 hours remaining, 212.242188 MB of memory in use. ENERGY: 8562000 630.1630 1866.5737 1835.1783 105.4738 -212905.1832 18348.4722 0.0000 0.0000 34478.3070 -155641.0152 298.4814 -190119.3222 -155539.4920 298.8736 42.0965 72.7430 561728.4920 5.6389 5.6687 PRESSURE: 8563000 -157.766 -107.513 -76.3607 -107.513 -10.21 -50.3963 -76.3593 -50.396 33.2549 GPRESSURE: 8563000 -82.2367 -153.934 -109.864 -140.936 12.2422 -20.3811 -99.8589 -116.264 33.3238 PRESSAVG: 8563000 45.6905 -25.688 -7.90502 -25.688 -34.1832 -10.2456 -7.90503 -10.2456 9.15438 GPRESSAVG: 8563000 45.5033 -25.7776 -8.26185 -26.1115 -34.2963 -10.3079 -8.34326 -9.68267 9.43191 TIMING: 8563000 CPU: 22524.1, 0.00258362/step Wall: 22524.1, 0.00258362/step, 1.0313 hours remaining, 212.242188 MB of memory in use. ENERGY: 8563000 634.9347 1886.4239 1852.5993 97.4456 -212995.5030 18098.2806 0.0000 0.0000 34202.3180 -156223.5011 296.0921 -190425.8190 -156133.7871 298.5799 -44.9071 -12.2236 561014.7803 6.8872 6.8796 PRESSURE: 8564000 -208.856 72.4692 20.0472 72.469 8.9829 67.537 20.0476 67.5369 29.1778 GPRESSURE: 8564000 -207.01 121.4 -48.3476 39.7022 66.2492 115.054 30.8791 -34.471 77.4079 PRESSAVG: 8564000 6.80017 2.51669 -19.2977 2.5167 -38.8353 -16.6904 -19.2977 -16.6905 25.5989 GPRESSAVG: 8564000 6.96556 2.63114 -19.0867 2.54905 -38.8484 -16.505 -19.0682 -16.7812 25.4667 TIMING: 8564000 CPU: 22526.7, 0.00259/step Wall: 22526.7, 0.00259/step, 1.03312 hours remaining, 212.242188 MB of memory in use. ENERGY: 8564000 623.1698 1910.6755 1865.0926 120.2264 -212847.8889 18078.0671 0.0000 0.0000 34363.1776 -155887.4799 297.4847 -190250.6576 -155794.5250 298.5656 -56.8985 -21.1177 561750.8168 -2.1454 -2.1387 LDB: ============= START OF LOAD BALANCING ============== 22530.9 LDB: ============== END OF LOAD BALANCING =============== 22530.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22530.9 LDB: ============= START OF LOAD BALANCING ============== 22531.1 LDB: Largest compute 5797 load 0.023131 is 19.2% of average load 0.120321 LDB: Average compute 0.001361 is 1.1% of average load 0.120321 LDB: TIME 22531.1 LOAD: AVG 0.120321 MAX 0.168988 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 22531.1 LOAD: AVG 0.120321 MAX 0.168988 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 22531.1 LOAD: AVG 0.120321 MAX 0.168988 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 22531.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22531.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8565000 WRITING COORDINATES TO RESTART FILE AT STEP 8565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8565000 288.759 52.326 -51.5938 52.3266 12.6531 -112.51 -51.5947 -112.51 -177.706 GPRESSURE: 8565000 332.281 114.377 -129.785 -4.45537 66.2806 -94.8976 -9.68204 -105.146 -164.569 PRESSAVG: 8565000 -26.4358 40.9961 -1.05289 40.9961 -15.9355 -16.9709 -1.05291 -16.9709 33.9307 GPRESSAVG: 8565000 -26.4952 41.1368 -0.970516 41.0666 -16.1444 -16.4096 -1.22801 -17.0559 34.0645 TIMING: 8565000 CPU: 22529.4, 0.00261519/step Wall: 22529.4, 0.00261519/step, 1.04244 hours remaining, 210.765625 MB of memory in use. ENERGY: 8565000 658.1708 1870.4241 1863.9268 101.1720 -213267.4816 18358.6991 0.0000 0.0000 34683.5011 -155731.5876 300.2577 -190415.0887 -155634.3727 298.8271 41.2355 77.9974 561221.5296 -2.8135 -2.8584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8565000 PRESSURE: 8566000 -26.8032 23.2553 -118.693 23.2557 -170.26 95.1946 -118.693 95.1943 -240.292 GPRESSURE: 8566000 -62.065 -59.7984 -63.922 5.9051 -125.511 2.01626 -105.003 86.0802 -148.446 PRESSAVG: 8566000 47.9377 31.5474 10.1785 31.5474 -60.4223 35.0229 10.1785 35.0228 13.3477 GPRESSAVG: 8566000 48.1274 31.1173 10.2163 31.7098 -60.4754 34.5127 10.037 34.9399 13.2855 TIMING: 8566000 CPU: 22531.9, 0.00258304/step Wall: 22531.9, 0.00258304/step, 1.02891 hours remaining, 210.765625 MB of memory in use. ENERGY: 8566000 612.8407 1875.3552 1845.0828 104.9390 -212739.3809 17943.4123 0.0000 0.0000 34525.5085 -155832.2424 298.8900 -190357.7508 -155727.1294 299.2743 -145.7852 -112.0074 562502.2203 0.2877 0.3125 PRESSURE: 8567000 -363.304 -139.1 48.2226 -139.1 -178.135 4.30782 48.2225 4.30695 -88.7858 GPRESSURE: 8567000 -333.521 -141.517 40.2307 -126.255 -116.083 -67.9502 10.0684 38.7338 -81.0063 PRESSAVG: 8567000 -11.9077 9.62524 -9.95193 9.62525 5.41545 -19.4841 -9.95191 -19.4841 9.47117 GPRESSAVG: 8567000 -11.7912 9.75631 -10.1684 9.79955 5.6928 -19.0379 -9.59018 -19.7986 8.97201 TIMING: 8567000 CPU: 22534.5, 0.00259322/step Wall: 22534.5, 0.00259322/step, 1.03224 hours remaining, 210.765625 MB of memory in use. ENERGY: 8567000 672.4017 1903.5547 1842.8973 106.8967 -212560.7749 17972.2182 0.0000 0.0000 34529.0377 -155533.7685 298.9205 -190062.8063 -155435.2165 299.3395 -210.0747 -176.8701 563114.7397 0.9930 0.9579 PRESSURE: 8568000 -49.732 -73.1015 -32.931 -73.1003 18.383 13.6356 -32.9299 13.6365 149.361 GPRESSURE: 8568000 -61.7922 -40.2863 -84.8197 -186.182 56.1797 3.81496 -43.8512 -11.6286 200.73 PRESSAVG: 8568000 -25.5318 9.58633 14.9303 9.58636 41.705 5.10963 14.9303 5.10967 -0.970962 GPRESSAVG: 8568000 -25.7183 9.59456 14.7071 9.33812 41.7752 5.1868 14.207 5.1004 -0.817928 TIMING: 8568000 CPU: 22537.1, 0.00259623/step Wall: 22537.1, 0.00259623/step, 1.03272 hours remaining, 211.093750 MB of memory in use. ENERGY: 8568000 633.6906 1922.8975 1861.3833 112.6232 -212619.2351 18108.4206 0.0000 0.0000 34644.1123 -155336.1077 299.9167 -189980.2199 -155247.1289 299.8420 39.3372 65.0391 562704.8432 5.0674 5.0797 LDB: ============= START OF LOAD BALANCING ============== 22541.3 LDB: ============== END OF LOAD BALANCING =============== 22541.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22541.3 LDB: ============= START OF LOAD BALANCING ============== 22541.5 LDB: Largest compute 5797 load 0.021706 is 18.0% of average load 0.120345 LDB: Average compute 0.001359 is 1.1% of average load 0.120345 LDB: TIME 22541.5 LOAD: AVG 0.120345 MAX 0.168402 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.629 MB LDB: TIME 22541.5 LOAD: AVG 0.120345 MAX 0.168402 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.707 MB LDB: TIME 22541.5 LOAD: AVG 0.120345 MAX 0.168402 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22541.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22541.5 PRESSURE: 8569000 -179.546 -27.9591 66.8679 -27.959 -146.228 111.271 66.8685 111.271 -86.8267 GPRESSURE: 8569000 -138.207 7.27934 29.048 -91.6083 -127.776 121.338 88.6987 61.7987 -39.4774 PRESSAVG: 8569000 -39.5031 41.163 12.3956 41.163 15.1171 -22.6658 12.3956 -22.6658 21.0006 GPRESSAVG: 8569000 -39.4379 40.9358 12.5392 41.3062 14.9365 -22.522 12.2319 -22.9992 21.1484 TIMING: 8569000 CPU: 22539.7, 0.00260565/step Wall: 22539.7, 0.00260565/step, 1.03574 hours remaining, 211.332031 MB of memory in use. ENERGY: 8569000 649.9846 1912.6076 1848.1527 96.7632 -212556.9942 17948.9433 0.0000 0.0000 34625.8493 -155474.6934 299.7586 -190100.5427 -155382.9227 299.8895 -137.5335 -101.8203 561278.9602 -1.1285 -1.1176 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8570000 WRITING COORDINATES TO RESTART FILE AT STEP 8570000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8570000 -72.3854 -149.848 60.5958 -149.847 49.5729 131.653 60.5967 131.653 20.3812 GPRESSURE: 8570000 -41.8517 -113.33 8.7129 -107.677 68.5963 166.264 43.2223 134.655 67.703 PRESSAVG: 8570000 16.3756 13.9292 18.5952 13.9292 -4.80403 18.3504 18.5952 18.3504 -6.87971 GPRESSAVG: 8570000 16.3239 13.858 18.6492 13.9176 -4.62756 18.3445 19.1143 18.5916 -6.74197 TIMING: 8570000 CPU: 22542.3, 0.00259992/step Wall: 22542.3, 0.00259992/step, 1.03275 hours remaining, 211.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8570000 655.1928 1910.0924 1877.1024 119.9720 -213080.8389 18163.9692 0.0000 0.0000 34398.7035 -155955.8065 297.7922 -190354.5100 -155862.0786 298.8540 -0.8105 31.4825 560411.1300 1.5639 1.6514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8570000 WRITING VELOCITIES TO RESTART FILE AT STEP 8570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8571000 -151.801 102.453 55.0823 102.453 -79.7601 -26.9749 55.0813 -26.9752 -41.1869 GPRESSURE: 8571000 -144.444 158.331 73.5754 93.6966 -15.0958 -37.7768 10.7546 -101.896 -3.70892 PRESSAVG: 8571000 37.2501 -3.67518 5.18055 -3.67518 -9.26737 -29.1946 5.18059 -29.1946 -25.2589 GPRESSAVG: 8571000 37.3474 -3.67717 5.19334 -3.80131 -9.5173 -29.4144 5.076 -28.9363 -24.967 TIMING: 8571000 CPU: 22544.9, 0.0025991/step Wall: 22544.9, 0.0025991/step, 1.0317 hours remaining, 211.527344 MB of memory in use. ENERGY: 8571000 683.8156 1860.4428 1861.9040 129.0406 -213088.2828 18133.0308 0.0000 0.0000 34565.5909 -155854.4581 299.2370 -190420.0490 -155765.0594 299.0465 -90.9161 -54.4164 561817.3148 0.9080 0.9544 PRESSURE: 8572000 -117.493 -36.9186 64.0195 -36.9187 -316.077 -27.6804 64.0202 -27.6823 -255.015 GPRESSURE: 8572000 -78.7366 -108.442 62.0266 -8.82667 -302.87 50.6875 59.6907 -42.5214 -208.247 PRESSAVG: 8572000 43.8701 -9.58675 6.12957 -9.58672 -21.8357 0.865376 6.12961 0.8654 -4.49521 GPRESSAVG: 8572000 43.7547 -9.61331 6.53426 -9.39717 -21.6805 0.604174 6.02053 1.21754 -4.54934 TIMING: 8572000 CPU: 22547.5, 0.00258886/step Wall: 22547.5, 0.00258886/step, 1.02691 hours remaining, 211.527344 MB of memory in use. ENERGY: 8572000 657.4369 1960.4690 1855.3858 126.5700 -212739.5220 18020.2183 0.0000 0.0000 34660.2341 -155459.2079 300.0563 -190119.4420 -155366.6023 299.7371 -229.5281 -196.6178 563193.7132 5.8464 5.8416 LDB: ============= START OF LOAD BALANCING ============== 22551.7 LDB: ============== END OF LOAD BALANCING =============== 22551.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22551.7 LDB: ============= START OF LOAD BALANCING ============== 22551.9 LDB: Largest compute 5797 load 0.022617 is 18.8% of average load 0.120408 LDB: Average compute 0.001362 is 1.1% of average load 0.120408 LDB: TIME 22551.9 LOAD: AVG 0.120408 MAX 0.16692 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 22551.9 LOAD: AVG 0.120408 MAX 0.16692 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 22551.9 LOAD: AVG 0.120408 MAX 0.16692 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: ============== END OF LOAD BALANCING =============== 22551.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22551.9 PRESSURE: 8573000 -252.645 11.9001 19.8167 11.8999 -9.821 87.3135 19.8161 87.3144 23.3155 GPRESSURE: 8573000 -238.958 -4.49905 6.79251 -20.1123 37.1107 170.686 85.9784 25.4131 53.1645 PRESSAVG: 8573000 -19.6117 -24.1189 13.819 -24.1188 -2.14185 -7.41381 13.819 -7.41382 16.986 GPRESSAVG: 8573000 -19.3504 -24.4378 14.2148 -23.7638 -1.94035 -7.21646 13.6953 -7.34423 16.6278 TIMING: 8573000 CPU: 22550.1, 0.00259871/step Wall: 22550.1, 0.00259871/step, 1.0301 hours remaining, 211.808594 MB of memory in use. ENERGY: 8573000 646.1211 1852.0210 1810.7752 97.1952 -212753.9509 18087.5727 0.0000 0.0000 34569.5358 -155690.7298 299.2711 -190260.2657 -155598.8931 298.9526 -79.7169 -49.5608 562033.3796 -1.5892 -1.5543 PRESSURE: 8574000 -143.108 -123.953 17.8467 -123.952 -18.3838 -69.7983 17.8462 -69.7992 137.51 GPRESSURE: 8574000 -188.731 -135.878 -34.054 -96.1477 99.228 -39.9853 15.271 -123.364 161.403 PRESSAVG: 8574000 -31.9803 29.9233 4.83063 29.9234 5.98439 -7.68159 4.8306 -7.6816 29.6167 GPRESSAVG: 8574000 -31.8889 30.1001 4.44576 29.8813 6.02781 -7.90033 5.10617 -7.86107 29.4988 TIMING: 8574000 CPU: 22552.7, 0.0025915/step Wall: 22552.7, 0.0025915/step, 1.02652 hours remaining, 212.007812 MB of memory in use. ENERGY: 8574000 648.2766 1927.4215 1853.9559 105.4030 -212803.9769 18068.5979 0.0000 0.0000 34412.4157 -155787.9062 297.9109 -190200.3219 -155692.3191 299.3034 -7.9941 23.9667 563062.8880 1.2070 1.2126 PRESSURE: 8575000 138.331 80.2385 148.483 80.2396 -31.9652 -36.5887 148.483 -36.5901 159.662 GPRESSURE: 8575000 146.509 88.3074 125.39 11.537 12.7229 -123.952 115.712 -6.54538 207.319 PRESSAVG: 8575000 21.7286 5.58758 14.8508 5.58757 -16.0621 -8.33016 14.8509 -8.33013 1.70716 GPRESSAVG: 8575000 21.4439 5.83914 14.9094 5.52318 -16.1201 -8.45236 14.8245 -8.43224 2.06794 TIMING: 8575000 CPU: 22555.3, 0.00259283/step Wall: 22555.3, 0.00259283/step, 1.02633 hours remaining, 212.007812 MB of memory in use. ENERGY: 8575000 671.8745 1884.2451 1873.1135 119.9392 -212877.8779 18249.6827 0.0000 0.0000 34564.7361 -155514.2868 299.2296 -190079.0229 -155431.2269 299.1701 88.6758 122.1837 561154.6591 2.4579 2.4639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8575000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8575000 WRITING COORDINATES TO RESTART FILE AT STEP 8575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8576000 -105.453 -172.761 12.1189 -172.759 -86.5199 167.496 12.1186 167.497 167.622 GPRESSURE: 8576000 -40.3142 -94.6116 -135.404 -221.961 -73.4109 78.571 45.4696 206.473 192.078 PRESSAVG: 8576000 8.33073 38.402 18.6945 38.402 -15.0399 -13.631 18.6945 -13.6311 22.8394 GPRESSAVG: 8576000 8.57862 38.6588 18.7377 37.885 -14.8168 -13.4539 18.548 -13.7855 22.6118 TIMING: 8576000 CPU: 22558.3, 0.00298002/step Wall: 22558.3, 0.00298002/step, 1.17876 hours remaining, 212.007812 MB of memory in use. ENERGY: 8576000 634.7308 1937.1648 1840.0679 105.0075 -212998.3267 18013.1072 0.0000 0.0000 34317.6745 -156150.5740 297.0907 -190468.2485 -156058.3291 299.6425 -8.1170 26.1175 561145.7420 5.3768 5.4579 LDB: ============= START OF LOAD BALANCING ============== 22562.4 LDB: ============== END OF LOAD BALANCING =============== 22562.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22562.4 LDB: ============= START OF LOAD BALANCING ============== 22562.7 LDB: Largest compute 5797 load 0.021857 is 18.2% of average load 0.120367 LDB: Average compute 0.001357 is 1.1% of average load 0.120367 LDB: TIME 22562.7 LOAD: AVG 0.120367 MAX 0.166531 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 22562.7 LOAD: AVG 0.120367 MAX 0.166531 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: TIME 22562.7 LOAD: AVG 0.120367 MAX 0.166531 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22562.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22562.7 PRESSURE: 8577000 -240.605 58.4151 47.0063 58.4152 -409.812 -95.7012 47.0057 -95.7016 -219.743 GPRESSURE: 8577000 -190.924 86.238 61.6505 39.1295 -423.669 -28.5717 21.5152 -117.368 -156.664 PRESSAVG: 8577000 -1.59129 14.2813 -14.8232 14.2812 -13.578 24.0559 -14.8232 24.0559 14.7331 GPRESSAVG: 8577000 -1.2376 13.3881 -14.9039 14.7329 -13.8849 24.1532 -14.9588 24.3815 14.6225 TIMING: 8577000 CPU: 22560.9, 0.00259808/step Wall: 22560.9, 0.00259808/step, 1.02696 hours remaining, 213.332031 MB of memory in use. ENERGY: 8577000 631.2127 1880.4760 1820.4752 110.4414 -212594.8902 17679.4802 0.0000 0.0000 34512.0324 -155960.7723 298.7733 -190472.8047 -155873.2938 298.5589 -290.0532 -257.0856 561446.2362 -0.1454 -0.1667 PRESSURE: 8578000 -175.856 -61.8909 126.977 -61.8915 85.5443 5.6731 126.976 5.67354 27.4636 GPRESSURE: 8578000 -178.073 -134.315 81.0375 55.3639 80.7611 67.2514 66.365 -47.7678 140.654 PRESSAVG: 8578000 39.3745 4.37476 -0.00286043 4.37478 -18.9084 -30.1539 -0.0028675 -30.154 -21.2919 GPRESSAVG: 8578000 39.2239 4.77566 -0.544455 4.26723 -18.7802 -29.9361 0.258967 -30.469 -21.2888 TIMING: 8578000 CPU: 22563.5, 0.002592/step Wall: 22563.5, 0.002592/step, 1.02384 hours remaining, 213.402344 MB of memory in use. ENERGY: 8578000 635.5060 1876.8748 1850.9352 112.3131 -212677.6900 18194.8819 0.0000 0.0000 34642.0131 -155365.1660 299.8986 -190007.1791 -155278.0820 299.7490 -20.9493 14.4473 563355.0131 -0.2752 -0.2817 PRESSURE: 8579000 135.652 -29.4961 -88.3563 -29.4946 -11.8571 -24.788 -88.3564 -24.7885 -97.1383 GPRESSURE: 8579000 160.928 -5.9631 -29.4336 -9.19622 -30.4736 -26.9584 -112.59 10.492 -8.36984 PRESSAVG: 8579000 2.60329 20.2099 -39.666 20.2099 -20.9563 2.08127 -39.666 2.08128 13.8348 GPRESSAVG: 8579000 2.81303 20.2639 -38.9382 19.8251 -21.1979 1.12519 -39.915 2.39637 13.7745 TIMING: 8579000 CPU: 22566.1, 0.00258632/step Wall: 22566.1, 0.00258632/step, 1.02088 hours remaining, 213.402344 MB of memory in use. ENERGY: 8579000 667.1134 1896.4212 1835.4872 106.8027 -212765.7626 18220.2668 0.0000 0.0000 34565.7517 -155473.9196 299.2384 -190039.6713 -155391.3504 300.2139 8.8855 40.6948 560873.6277 -1.5061 -1.5368 PRESSURE: 8580000 -42.1819 95.4307 -186.92 95.4316 -50.9464 87.7768 -186.919 87.7756 263.491 GPRESSURE: 8580000 -0.412176 100.473 -201.117 125.59 -56.1816 -15.538 -79.8986 106.994 326.245 PRESSAVG: 8580000 -25.984 9.40722 -13.4407 9.40727 32.345 -6.47381 -13.4406 -6.47385 7.06469 GPRESSAVG: 8580000 -26.0978 9.22879 -14.1275 10.1612 32.6431 -5.63662 -13.0542 -6.56349 7.28 TIMING: 8580000 CPU: 22568.6, 0.00258895/step Wall: 22568.6, 0.00258895/step, 1.0212 hours remaining, 213.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8580000 627.2121 1912.0644 1820.4008 96.5069 -212774.9448 18108.4761 0.0000 0.0000 34747.0554 -155463.2290 300.8079 -190210.2844 -155361.7925 300.2491 56.7876 89.8838 561442.2980 4.4752 4.6084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8580000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8580000 WRITING COORDINATES TO RESTART FILE AT STEP 8580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22572.8 LDB: ============== END OF LOAD BALANCING =============== 22572.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22572.8 LDB: ============= START OF LOAD BALANCING ============== 22573.1 LDB: Largest compute 5797 load 0.022156 is 18.4% of average load 0.120322 LDB: Average compute 0.001355 is 1.1% of average load 0.120322 LDB: TIME 22573.1 LOAD: AVG 0.120322 MAX 0.167214 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.992 MB LDB: TIME 22573.1 LOAD: AVG 0.120322 MAX 0.167214 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.059 MB LDB: TIME 22573.1 LOAD: AVG 0.120322 MAX 0.167214 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.059 MB LDB: ============== END OF LOAD BALANCING =============== 22573.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22573.1 PRESSURE: 8581000 175.728 88.8623 -37.7309 88.8626 44.5462 9.31264 -37.7293 9.31338 37.7871 GPRESSURE: 8581000 202.351 42.7729 32.6364 177.494 53.0404 62.1415 -45.9831 -137.462 89.9639 PRESSAVG: 8581000 3.1239 -21.1116 17.2048 -21.1116 31.95 8.66659 17.2047 8.66655 -12.521 GPRESSAVG: 8581000 3.46002 -21.2654 17.5384 -21.3853 32.052 8.53723 16.6712 8.22901 -12.8142 TIMING: 8581000 CPU: 22571.3, 0.00263175/step Wall: 22571.3, 0.00263175/step, 1.03735 hours remaining, 211.207031 MB of memory in use. ENERGY: 8581000 592.8901 1842.1056 1869.6800 102.2681 -212725.4840 18158.0552 0.0000 0.0000 34682.6268 -155477.8583 300.2502 -190160.4851 -155381.4461 299.7639 86.0205 115.1186 563153.4108 7.5176 7.5659 PRESSURE: 8582000 -0.816838 1.70415 167.406 1.70216 -268.565 -75.5352 167.405 -75.5343 -161.915 GPRESSURE: 8582000 23.4312 26.562 166.288 14.5972 -300.333 -66.7803 253.862 -77.1251 -62.0755 PRESSAVG: 8582000 16.8184 13.7988 6.04419 13.7988 2.27072 -38.0363 6.04417 -38.0363 -24.8821 GPRESSAVG: 8582000 16.5887 14.0804 6.32878 13.92 2.16719 -37.8596 5.86099 -37.6276 -24.3912 TIMING: 8582000 CPU: 22573.9, 0.00259398/step Wall: 22573.9, 0.00259398/step, 1.02174 hours remaining, 211.207031 MB of memory in use. ENERGY: 8582000 625.2767 1813.2754 1842.5370 98.9366 -212486.5383 17932.1057 0.0000 0.0000 34383.3094 -155791.0975 297.6590 -190174.4069 -155696.8145 299.6328 -143.7657 -112.9925 563840.0770 -1.9310 -1.8784 PRESSURE: 8583000 -75.5196 66.9614 -74.5523 66.9613 -288.619 -138.869 -74.5534 -138.87 -182.799 GPRESSURE: 8583000 -26.5093 31.8581 -97.6319 101.849 -290.264 -88.1861 -67.5721 -120.678 -120.318 PRESSAVG: 8583000 1.80939 -13.0276 -7.25399 -13.0275 -18.3403 1.34396 -7.254 1.344 5.05683 GPRESSAVG: 8583000 1.9188 -12.9133 -7.41706 -13.0152 -18.2404 1.16407 -7.45015 1.03016 4.9487 TIMING: 8583000 CPU: 22576.5, 0.00259529/step Wall: 22576.5, 0.00259529/step, 1.02154 hours remaining, 211.277344 MB of memory in use. ENERGY: 8583000 662.7760 1831.7674 1820.9420 104.1228 -213036.0628 18014.4089 0.0000 0.0000 34340.7936 -156261.2521 297.2909 -190602.0456 -156163.8934 298.4642 -182.3127 -145.6970 562303.2862 -3.8247 -3.7910 PRESSURE: 8584000 113.374 70.5714 72.9289 70.5706 -380.647 143.227 72.9307 143.225 -110.824 GPRESSURE: 8584000 105.197 43.4541 -17.4024 92.6995 -321.593 131.779 63.9504 145.708 -64.9062 PRESSAVG: 8584000 3.6525 -9.20043 27.3431 -9.20042 6.15114 15.8271 27.3431 15.8272 -7.38627 GPRESSAVG: 8584000 3.67257 -9.41479 27.1138 -8.77554 5.91103 15.8656 27.5932 16.3825 -7.11738 TIMING: 8584000 CPU: 22579.1, 0.00259366/step Wall: 22579.1, 0.00259366/step, 1.02017 hours remaining, 211.277344 MB of memory in use. ENERGY: 8584000 647.1759 1935.9728 1827.2159 113.9627 -213012.9728 18053.4037 0.0000 0.0000 34217.4605 -156217.7813 296.2232 -190435.2419 -156126.4961 297.5541 -126.0320 -93.7672 561802.2892 0.8058 0.8221 LDB: ============= START OF LOAD BALANCING ============== 22583.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22583.2 LDB: =============== DONE WITH MIGRATION ================ 22583.2 LDB: ============= START OF LOAD BALANCING ============== 22583.5 LDB: Largest compute 5797 load 0.021749 is 18.1% of average load 0.120419 LDB: Average compute 0.001360 is 1.1% of average load 0.120419 LDB: TIME 22583.5 LOAD: AVG 0.120419 MAX 0.171874 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 22583.5 LOAD: AVG 0.120419 MAX 0.171874 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: TIME 22583.5 LOAD: AVG 0.120419 MAX 0.171874 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: ============== END OF LOAD BALANCING =============== 22583.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22583.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8585000 WRITING COORDINATES TO RESTART FILE AT STEP 8585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8585000 174.366 93.4299 -74.6453 93.4307 -141.741 20.5489 -74.6441 20.5496 25.3306 GPRESSURE: 8585000 216.052 19.1215 -88.5944 169.944 -104.266 -54.0577 -23.3217 84.2204 40.5485 PRESSAVG: 8585000 -12.1159 -5.24466 -29.0263 -5.24463 13.0504 -28.5416 -29.0263 -28.5416 19.9931 GPRESSAVG: 8585000 -12.1871 -5.18881 -28.8263 -5.31733 13.2443 -28.5852 -29.1485 -28.6933 19.77 TIMING: 8585000 CPU: 22582.5, 0.00343296/step Wall: 22582.5, 0.00343296/step, 1.34934 hours remaining, 212.363281 MB of memory in use. ENERGY: 8585000 642.5044 1846.0391 1814.1403 100.1298 -213420.4789 18141.5831 0.0000 0.0000 34461.2935 -156414.7886 298.3341 -190876.0821 -156320.1129 297.1789 19.3184 50.7782 559738.6952 6.9759 6.9424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8585000 PRESSURE: 8586000 -223.548 -6.06572 -190.393 -6.06537 -54.895 172.968 -190.393 172.968 -181.709 GPRESSURE: 8586000 -181.58 -63.8674 -237.013 22.6496 -17.2225 170.923 -181.729 217.045 -164.251 PRESSAVG: 8586000 -11.0392 27.4617 -9.48836 27.4617 43.1015 -21.9509 -9.48836 -21.9509 -21.4578 GPRESSAVG: 8586000 -10.9403 26.8431 -9.79641 27.7199 43.2318 -22.1009 -9.16024 -21.9808 -21.4135 TIMING: 8586000 CPU: 22585.1, 0.00258851/step Wall: 22585.1, 0.00258851/step, 1.01671 hours remaining, 212.363281 MB of memory in use. ENERGY: 8586000 640.8441 1901.2215 1858.8679 96.6786 -213117.3854 18177.2222 0.0000 0.0000 34309.5773 -156132.9738 297.0206 -190442.5511 -156046.4203 298.0103 -153.3840 -121.0180 562647.5538 3.5348 3.6260 PRESSURE: 8587000 -290.743 213.845 39.1676 213.844 -108.719 -172.097 39.1677 -172.098 -82.4882 GPRESSURE: 8587000 -225.534 177.361 31.3015 220.033 -97.093 -156.02 27.8023 -99.4191 -68.1747 PRESSAVG: 8587000 -3.9131 17.1344 -2.10361 17.1344 20.0941 -5.17824 -2.10362 -5.1783 -6.59922 GPRESSAVG: 8587000 -4.03521 18.0877 -1.90405 16.5174 20.0497 -5.08122 -2.15905 -5.45841 -6.41952 TIMING: 8587000 CPU: 22587.7, 0.00258538/step Wall: 22587.7, 0.00258538/step, 1.01476 hours remaining, 212.433594 MB of memory in use. ENERGY: 8587000 636.3485 1954.7357 1821.8099 98.0499 -213422.2907 18173.0705 0.0000 0.0000 34489.7706 -156248.5055 298.5806 -190738.2761 -156162.3273 298.2412 -160.6501 -130.2671 562277.3481 3.1939 3.1983 PRESSURE: 8588000 84.3213 -1.09454 109.398 -1.09527 15.5513 -69.8657 109.398 -69.8648 -347.975 GPRESSURE: 8588000 154.821 27.1755 185.766 15.6841 -7.71081 -5.34599 63.8005 -87.3141 -296.41 PRESSAVG: 8588000 11.7697 14.7199 11.1589 14.7199 1.62906 -6.8513 11.1589 -6.85127 -3.24773 GPRESSAVG: 8588000 12.0476 14.4231 11.3734 14.4484 1.40971 -6.81599 11.0088 -6.71395 -3.45689 TIMING: 8588000 CPU: 22590.3, 0.00259036/step Wall: 22590.3, 0.00259036/step, 1.016 hours remaining, 212.433594 MB of memory in use. ENERGY: 8588000 668.5053 1923.5391 1864.8303 100.3547 -213134.7991 18227.8525 0.0000 0.0000 34644.0340 -155705.6833 299.9161 -190349.7173 -155611.1980 298.6732 -82.7008 -49.7668 562919.9984 3.3837 3.3335 LDB: ============= START OF LOAD BALANCING ============== 22594.4 LDB: ============== END OF LOAD BALANCING =============== 22594.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22594.4 LDB: ============= START OF LOAD BALANCING ============== 22594.7 LDB: Largest compute 5796 load 0.022740 is 18.9% of average load 0.120310 LDB: Average compute 0.001353 is 1.1% of average load 0.120310 LDB: TIME 22594.7 LOAD: AVG 0.12031 MAX 0.166771 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 22594.7 LOAD: AVG 0.12031 MAX 0.166771 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 22594.7 LOAD: AVG 0.12031 MAX 0.166771 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 22594.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22594.7 PRESSURE: 8589000 -129.716 27.104 -139.747 27.1043 -95.284 49.4073 -139.747 49.4071 -163.649 GPRESSURE: 8589000 -74.3931 8.46209 -91.5216 56.9647 -133.234 1.29591 -106.938 144.628 -85.599 PRESSAVG: 8589000 52.3855 -4.22812 0.748695 -4.22812 -33.8146 -23.3049 0.748675 -23.3049 -14.5302 GPRESSAVG: 8589000 51.9399 -4.22749 0.615827 -4.50386 -33.7037 -22.8918 0.539728 -23.2195 -14.1481 TIMING: 8589000 CPU: 22592.9, 0.00260163/step Wall: 22592.9, 0.00260163/step, 1.01969 hours remaining, 212.566406 MB of memory in use. ENERGY: 8589000 634.0465 1842.0432 1846.2982 97.8240 -212750.6731 18055.3302 0.0000 0.0000 34543.7813 -155731.3497 299.0482 -190275.1310 -155635.7795 299.3730 -129.5498 -97.7420 563095.8799 1.3469 1.3627 PRESSURE: 8590000 -45.4152 -51.906 -19.464 -51.9074 75.3803 -14.9067 -19.4636 -14.907 123.237 GPRESSURE: 8590000 -25.2284 -72.0709 -25.4163 31.0148 129.554 46.9482 32.9019 -62.1212 128.893 PRESSAVG: 8590000 24.0201 -20.908 -38.9223 -20.908 -4.13113 17.7503 -38.9222 17.7503 -28.3303 GPRESSAVG: 8590000 24.0952 -21.2956 -38.6591 -20.7467 -4.22242 17.3709 -38.81 17.5519 -28.3316 TIMING: 8590000 CPU: 22595.5, 0.00259291/step Wall: 22595.5, 0.00259291/step, 1.01556 hours remaining, 212.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8590000 638.6762 1908.6501 1846.4004 101.9616 -212913.8959 18219.1345 0.0000 0.0000 34387.5990 -155811.4740 297.6961 -190199.0730 -155727.9206 298.7731 51.0673 77.7395 563437.2796 -2.8138 -2.8196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8590000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8590000 WRITING COORDINATES TO RESTART FILE AT STEP 8590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8591000 -240.322 -112.693 37.8469 -112.694 -112.632 10.2763 37.8467 10.2754 -417.75 GPRESSURE: 8591000 -206.265 -140.583 3.73095 -81.5277 -82.1236 11.1884 10.4401 12.8517 -387.538 PRESSAVG: 8591000 -27.6486 4.09921 -31.2924 4.0992 1.12519 4.72138 -31.2925 4.72134 40.1843 GPRESSAVG: 8591000 -27.4848 4.24574 -31.2954 4.4077 0.957533 4.54353 -31.34 5.21473 40.4277 TIMING: 8591000 CPU: 22598.3, 0.00282893/step Wall: 22598.3, 0.00282893/step, 1.10721 hours remaining, 212.691406 MB of memory in use. ENERGY: 8591000 623.5340 1885.6107 1805.9245 117.0190 -212773.7953 17827.9718 0.0000 0.0000 34575.1857 -155938.5495 299.3200 -190513.7353 -155842.6657 298.1571 -256.9015 -225.3089 561803.6734 4.5536 4.6335 PRESSURE: 8592000 28.5954 -14.4692 3.80221 -14.4698 -382.814 41.8254 3.80045 41.8256 37.8396 GPRESSURE: 8592000 113.308 -7.86737 36.0198 -102.112 -307.214 -11.684 -15.525 28.6566 -22.2847 PRESSAVG: 8592000 0.00136395 15.4066 -26.2936 15.4066 13.1207 21.5972 -26.2936 21.5971 5.40457 GPRESSAVG: 8592000 -0.00874406 15.291 -25.9197 15.4876 13.4927 21.7976 -26.4778 21.0661 5.039 TIMING: 8592000 CPU: 22600.9, 0.0025895/step Wall: 22600.9, 0.0025895/step, 1.01278 hours remaining, 212.691406 MB of memory in use. ENERGY: 8592000 671.3925 1818.1013 1828.0916 102.1813 -213282.5556 18187.5045 0.0000 0.0000 34591.7480 -156083.5365 299.4634 -190675.2845 -155991.4212 297.5645 -105.4597 -72.0636 562152.3890 6.1755 6.1743 LDB: ============= START OF LOAD BALANCING ============== 22605 LDB: ============== END OF LOAD BALANCING =============== 22605 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22605 LDB: ============= START OF LOAD BALANCING ============== 22605.3 LDB: Largest compute 5796 load 0.021961 is 18.3% of average load 0.120315 LDB: Average compute 0.001355 is 1.1% of average load 0.120315 LDB: TIME 22605.3 LOAD: AVG 0.120315 MAX 0.165712 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 22605.3 LOAD: AVG 0.120315 MAX 0.165712 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: TIME 22605.3 LOAD: AVG 0.120315 MAX 0.165712 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: ============== END OF LOAD BALANCING =============== 22605.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22605.3 PRESSURE: 8593000 -22.3607 -71.8643 -16.9077 -71.8645 -144.19 -70.6319 -16.9075 -70.6314 -246.138 GPRESSURE: 8593000 21.7454 0.238016 69.3004 -46.5697 -125.006 9.99116 -62.1245 -134.852 -208.304 PRESSAVG: 8593000 25.9904 -9.61296 -12.8859 -9.61297 -19.9075 -32.0527 -12.8859 -32.0527 -9.29905 GPRESSAVG: 8593000 26.0587 -9.33824 -13.0077 -9.33704 -20.0209 -31.8948 -12.5392 -31.8503 -9.11484 TIMING: 8593000 CPU: 22603.5, 0.00259585/step Wall: 22603.5, 0.00259585/step, 1.01454 hours remaining, 211.832031 MB of memory in use. ENERGY: 8593000 639.8622 1934.4988 1844.0929 105.8978 -212779.9534 17997.9511 0.0000 0.0000 34466.4222 -155791.2285 298.3785 -190257.6506 -155702.3514 298.1220 -137.5629 -103.8548 562159.2526 -1.0721 -1.0257 PRESSURE: 8594000 -90.596 -3.65779 -55.5878 -3.6579 -25.5016 62.6412 -55.5871 62.6407 -196.851 GPRESSURE: 8594000 -149.773 12.0268 -51.4561 27.2375 57.9737 86.7407 -133.3 -28.9971 -122.811 PRESSAVG: 8594000 13.3634 -5.54467 -0.441556 -5.54473 6.63416 4.66856 -0.441509 4.66857 -14.6771 GPRESSAVG: 8594000 13.2234 -5.78607 -0.97017 -5.61765 6.69928 4.53588 -0.360283 4.21394 -14.6623 TIMING: 8594000 CPU: 22606, 0.00257856/step Wall: 22606, 0.00257856/step, 1.00707 hours remaining, 211.832031 MB of memory in use. ENERGY: 8594000 613.8886 1951.2280 1840.1585 118.5936 -212428.0540 17946.2627 0.0000 0.0000 34184.8585 -155773.0642 295.9409 -189957.9226 -155674.2997 298.6167 -104.3162 -71.5369 563152.2478 1.7735 1.7535 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8595000 WRITING COORDINATES TO RESTART FILE AT STEP 8595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8595000 -235.078 38.6157 173.804 38.6153 45.3982 -86.3135 173.805 -86.313 96.4049 GPRESSURE: 8595000 -207.986 16.9644 168.173 77.6008 58.5556 -133.736 218.667 -101.759 149.936 PRESSAVG: 8595000 0.0169881 -20.9122 -19.2292 -20.9122 31.2333 0.71479 -19.2293 0.714807 -32.0617 GPRESSAVG: 8595000 0.176969 -21.3417 -19.3327 -20.6907 31.1019 0.661437 -19.3571 1.36182 -32.1322 TIMING: 8595000 CPU: 22608.8, 0.00271382/step Wall: 22608.8, 0.00271382/step, 1.05914 hours remaining, 211.832031 MB of memory in use. ENERGY: 8595000 628.4983 1867.0844 1852.5508 121.1103 -212731.8397 18108.8285 0.0000 0.0000 34602.6426 -155551.1248 299.5577 -190153.7674 -155464.7303 299.3605 -31.0916 0.1686 562723.3301 -0.2705 -0.2844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8595000 PRESSURE: 8596000 125.587 -31.2926 -62.5854 -31.2922 -67.4558 88.6478 -62.5856 88.6466 14.9013 GPRESSURE: 8596000 228.376 60.6849 -96.9039 -38.1922 -19.4865 162.713 -104.835 55.307 -55.3795 PRESSAVG: 8596000 2.3285 -0.449882 0.844141 -0.449882 34.2985 1.1655 0.84415 1.1655 -13.3612 GPRESSAVG: 8596000 2.40447 -0.214204 1.30913 -0.673554 34.3368 1.33927 0.82954 0.63518 -13.4266 TIMING: 8596000 CPU: 22611.4, 0.00264966/step Wall: 22611.4, 0.00264966/step, 1.03337 hours remaining, 211.832031 MB of memory in use. ENERGY: 8596000 615.6588 1813.3339 1870.4198 106.9902 -213031.5638 18239.8962 0.0000 0.0000 34778.8734 -155606.3915 301.0834 -190385.2649 -155512.8369 299.7168 24.3442 51.1699 562453.7058 7.7552 7.7716 LDB: ============= START OF LOAD BALANCING ============== 22615.6 LDB: ============== END OF LOAD BALANCING =============== 22615.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22615.6 LDB: ============= START OF LOAD BALANCING ============== 22615.8 LDB: Largest compute 5797 load 0.022357 is 18.6% of average load 0.120360 LDB: Average compute 0.001357 is 1.1% of average load 0.120360 LDB: TIME 22615.8 LOAD: AVG 0.12036 MAX 0.167334 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.555 MB LDB: TIME 22615.8 LOAD: AVG 0.12036 MAX 0.167334 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.629 MB LDB: TIME 22615.8 LOAD: AVG 0.12036 MAX 0.167334 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.629 MB LDB: ============== END OF LOAD BALANCING =============== 22615.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22615.8 PRESSURE: 8597000 -78.8739 -47.9995 159.008 -47.9993 -23.7147 -206.2 159.008 -206.2 -140.002 GPRESSURE: 8597000 17.7745 -133.066 220.847 25.27 -25.9003 -160.601 142.379 -202.534 -137.429 PRESSAVG: 8597000 17.8449 -4.20302 14.1834 -4.20302 -9.48709 10.9648 14.1833 10.9649 -26.6147 GPRESSAVG: 8597000 17.5169 -4.02091 13.7676 -4.27767 -9.45275 10.4166 14.1822 11.1145 -26.0596 TIMING: 8597000 CPU: 22614, 0.00260131/step Wall: 22614, 0.00260131/step, 1.01379 hours remaining, 211.796875 MB of memory in use. ENERGY: 8597000 643.8364 1842.0363 1839.1980 102.1976 -212862.7378 18001.4713 0.0000 0.0000 34518.2633 -155915.7350 298.8273 -190433.9983 -155818.0926 298.8965 -80.8637 -48.5183 562124.1399 -6.0856 -5.9985 PRESSURE: 8598000 -126.701 158.398 -187.398 158.398 -159.698 -9.12934 -187.399 -9.12724 -140.588 GPRESSURE: 8598000 -124.318 169.19 -174.604 157.498 -122.807 -0.13907 -178.869 5.53148 -76.7875 PRESSAVG: 8598000 24.9925 13.8183 -29.5942 13.8183 2.91656 5.59907 -29.5941 5.59909 -10.4257 GPRESSAVG: 8598000 25.1252 14.0894 -29.7236 13.4091 3.15594 5.81043 -29.1114 5.38187 -10.6644 TIMING: 8598000 CPU: 22616.6, 0.00258197/step Wall: 22616.6, 0.00258197/step, 1.00553 hours remaining, 211.937500 MB of memory in use. ENERGY: 8598000 608.5356 1919.9772 1843.8764 109.8358 -212657.6117 18012.2314 0.0000 0.0000 34439.0101 -155724.1452 298.1412 -190163.1552 -155626.0043 298.7281 -142.3288 -107.9708 563538.7087 5.8278 5.8723 PRESSURE: 8599000 -183.756 -174.677 -142.319 -174.675 -338.869 -74.7585 -142.32 -74.7574 -229.63 GPRESSURE: 8599000 -168.595 -128.003 -155.926 -127.743 -269.857 -46.9967 -68.6592 -19.5127 -217.802 PRESSAVG: 8599000 -13.232 -28.7015 26.0808 -28.7015 4.1599 4.65438 26.0808 4.65437 29.0908 GPRESSAVG: 8599000 -13.0623 -29.045 26.2314 -27.8142 4.11174 4.64538 25.9606 4.69962 29.147 TIMING: 8599000 CPU: 22619.2, 0.00258727/step Wall: 22619.2, 0.00258727/step, 1.00688 hours remaining, 211.937500 MB of memory in use. ENERGY: 8599000 599.3746 1845.5799 1800.0179 113.6725 -212326.3748 17787.1626 0.0000 0.0000 34314.7976 -155865.7699 297.0658 -190180.5675 -155768.1626 298.8326 -250.7518 -218.7512 563698.1848 6.6729 6.7322 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8600000 WRITING COORDINATES TO RESTART FILE AT STEP 8600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8600000 -81.5415 -68.7632 104.871 -68.7625 54.6328 -13.717 104.872 -13.7174 -81.7731 GPRESSURE: 8600000 -29.2652 -91.2733 86.3872 -42.6822 106.878 -12.7815 57.2524 -55.865 -88.0334 PRESSAVG: 8600000 -15.7977 -24.7055 2.49479 -24.7055 41.745 -14.9216 2.4948 -14.9216 -32.2331 GPRESSAVG: 8600000 -16.0765 -24.4611 2.14788 -24.5857 41.8014 -15.0868 2.29645 -15.0614 -31.9125 TIMING: 8600000 CPU: 22621.8, 0.00266606/step Wall: 22621.8, 0.00266606/step, 1.0368 hours remaining, 212.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8600000 634.2856 1956.9623 1840.5909 111.8090 -212987.6602 18208.3060 0.0000 0.0000 34656.6948 -155579.0117 300.0257 -190235.7065 -155495.8784 298.8706 -36.2273 -3.4735 561584.1132 -2.0953 -2.0625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600000 WRITING VELOCITIES TO RESTART FILE AT STEP 8600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22626.1 LDB: ============== END OF LOAD BALANCING =============== 22626.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22626.1 LDB: ============= START OF LOAD BALANCING ============== 22626.4 LDB: Largest compute 5797 load 0.021823 is 18.1% of average load 0.120399 LDB: Average compute 0.001359 is 1.1% of average load 0.120399 LDB: TIME 22626.4 LOAD: AVG 0.120399 MAX 0.166873 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 22626.4 LOAD: AVG 0.120399 MAX 0.166873 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 22626.4 LOAD: AVG 0.120399 MAX 0.166873 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22626.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22626.4 PRESSURE: 8601000 -112.02 -26.2487 -88.5436 -26.2486 -366.032 -70.372 -88.5429 -70.3718 -107.506 GPRESSURE: 8601000 -137.569 -82.3499 -77.4403 61.3081 -306.024 -67.0872 -100.418 -35.0349 -35.8232 PRESSAVG: 8601000 -7.1475 6.44938 9.00222 6.44936 5.68654 -21.5969 9.0022 -21.597 11.9857 GPRESSAVG: 8601000 -6.70639 6.391 10.0469 5.8434 5.6275 -21.213 8.54751 -21.9529 12.0412 TIMING: 8601000 CPU: 22624.6, 0.00276061/step Wall: 22624.6, 0.00276061/step, 1.0728 hours remaining, 212.234375 MB of memory in use. ENERGY: 8601000 661.2575 1847.7058 1840.5642 110.0871 -212894.0743 18151.6993 0.0000 0.0000 34494.4591 -155788.3013 298.6212 -190282.7604 -155688.4851 299.1173 -195.1860 -159.8053 562719.8816 3.5082 3.6541 PRESSURE: 8602000 -189.075 -67.6664 -33.9308 -67.6664 -372.23 105.675 -33.9311 105.676 -205.094 GPRESSURE: 8602000 -140.891 -106.896 10.3301 8.03266 -329.637 81.9073 -65.2871 193.058 -201.888 PRESSAVG: 8602000 -16.7922 28.8758 29.4228 28.8758 2.41929 6.28943 29.4228 6.28936 -14.4354 GPRESSAVG: 8602000 -16.676 29.337 29.1369 29.1397 2.59709 6.26367 29.8091 6.70658 -14.8883 TIMING: 8602000 CPU: 22627.2, 0.00259162/step Wall: 22627.2, 0.00259162/step, 1.00641 hours remaining, 212.449219 MB of memory in use. ENERGY: 8602000 687.4239 1916.5249 1839.3658 104.0431 -212761.1337 17908.9807 0.0000 0.0000 34421.7376 -155883.0576 297.9916 -190304.7952 -155788.7883 299.3308 -255.4663 -224.1389 564192.0179 -9.6028 -9.6557 PRESSURE: 8603000 -365.997 4.15442 -84.1356 4.15471 -29.6092 -36.0783 -84.1356 -36.0774 -39.196 GPRESSURE: 8603000 -360.358 -51.133 -75.1689 95.6497 -21.4628 -81.9551 -41.888 -29.7693 38.8172 PRESSAVG: 8603000 -26.3397 27.8992 10.3377 27.8992 42.5276 -29.6099 10.3378 -29.6099 -14.186 GPRESSAVG: 8603000 -26.313 27.6997 10.5525 28.0798 42.3721 -29.3719 10.1231 -29.9376 -14.1814 TIMING: 8603000 CPU: 22629.8, 0.00259203/step Wall: 22629.8, 0.00259203/step, 1.00585 hours remaining, 212.449219 MB of memory in use. ENERGY: 8603000 639.9510 1865.7657 1823.0366 98.7860 -212382.4076 17831.7042 0.0000 0.0000 34560.2586 -155562.9056 299.1908 -190123.1642 -155469.8699 299.4619 -144.9341 -114.3345 565129.5592 0.6673 0.6259 PRESSURE: 8604000 -29.521 -35.0958 100.228 -35.0966 -66.999 24.7816 100.228 24.7811 -181.064 GPRESSURE: 8604000 8.80043 -77.7534 45.954 -64.0516 -72.5599 -51.4403 85.2389 8.40373 -121.374 PRESSAVG: 8604000 -22.8522 -3.8595 3.59306 -3.85947 18.4132 5.60388 3.59304 5.60382 -4.23571 GPRESSAVG: 8604000 -22.9306 -3.92853 3.06614 -3.91175 18.3828 4.96738 4.05691 5.65623 -4.24651 TIMING: 8604000 CPU: 22632.4, 0.00258777/step Wall: 22632.4, 0.00258777/step, 1.00348 hours remaining, 212.449219 MB of memory in use. ENERGY: 8604000 600.0038 1876.3817 1844.4426 98.8770 -212514.9889 18087.2839 0.0000 0.0000 34560.3707 -155447.6293 299.1918 -190007.9999 -155351.9074 300.1037 -92.5281 -61.7113 564666.2329 -2.8916 -2.9314 LDB: ============= START OF LOAD BALANCING ============== 22636.5 LDB: ============== END OF LOAD BALANCING =============== 22636.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22636.5 LDB: ============= START OF LOAD BALANCING ============== 22636.8 LDB: Largest compute 5797 load 0.022593 is 18.8% of average load 0.120369 LDB: Average compute 0.001352 is 1.1% of average load 0.120369 LDB: TIME 22636.8 LOAD: AVG 0.120369 MAX 0.167156 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 22636.8 LOAD: AVG 0.120369 MAX 0.167156 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 22636.8 LOAD: AVG 0.120369 MAX 0.167156 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22636.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22636.8 PRESSURE: 8605000 -57.4852 -89.864 15.5269 -89.8639 110.022 -97.1943 15.526 -97.1946 193.324 GPRESSURE: 8605000 -27.157 25.6491 24.0033 -147.6 180.831 -78.9429 41.919 -94.4592 201.599 PRESSAVG: 8605000 -14.6757 -3.92845 -14.2587 -3.92847 -10.2654 1.17955 -14.2587 1.17954 5.85539 GPRESSAVG: 8605000 -15.0563 -3.62185 -14.4017 -4.11808 -10.2394 1.1608 -13.7975 1.34296 5.83433 TIMING: 8605000 CPU: 22635, 0.00260898/step Wall: 22635, 0.00260898/step, 1.01098 hours remaining, 210.562500 MB of memory in use. ENERGY: 8605000 644.8278 1904.3094 1818.1547 100.8116 -213254.5122 18434.7075 0.0000 0.0000 34725.3888 -155626.3124 300.6204 -190351.7012 -155535.2752 299.6848 81.9538 118.4243 561379.0408 -6.3619 -6.4871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8605000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8605000 WRITING COORDINATES TO RESTART FILE AT STEP 8605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8606000 -41.082 -197.317 -127.447 -197.316 67.9295 59.5812 -127.447 59.5823 -18.5869 GPRESSURE: 8606000 -12.393 -169.266 -114.199 -155.526 140.534 -25.6996 -6.9291 47.964 -25.4699 PRESSAVG: 8606000 14.9293 2.02696 26.0523 2.02698 19.0732 -10.4187 26.0522 -10.4187 -20.5009 GPRESSAVG: 8606000 14.9747 1.83366 26.2265 1.99274 19.1743 -10.2937 25.7985 -10.1783 -20.7051 TIMING: 8606000 CPU: 22637.7, 0.00270017/step Wall: 22637.7, 0.00270017/step, 1.04556 hours remaining, 210.687500 MB of memory in use. ENERGY: 8606000 610.6824 1928.5831 1842.1863 113.4475 -212717.2780 18097.9470 0.0000 0.0000 34573.8649 -155550.5668 299.3086 -190124.4317 -155452.3614 299.9591 2.7535 34.2238 562697.6677 4.5005 4.4813 PRESSURE: 8607000 66.7974 -48.5833 -1.05284 -48.5834 162.805 -86.7814 -1.05309 -86.7818 69.9034 GPRESSURE: 8607000 93.9803 -78.0365 35.3338 -82.7377 151.157 -38.4218 41.3135 -92.1297 153.749 PRESSAVG: 8607000 37.4104 3.7881 -10.4836 3.78809 -24.535 -9.83915 -10.4836 -9.83917 -5.8983 GPRESSAVG: 8607000 37.5261 3.85854 -9.89725 3.85326 -24.4713 -9.45724 -10.8124 -10.433 -5.72583 TIMING: 8607000 CPU: 22640.3, 0.00257948/step Wall: 22640.3, 0.00257948/step, 0.998114 hours remaining, 210.687500 MB of memory in use. ENERGY: 8607000 625.0162 1827.6343 1840.6822 102.5760 -213323.1802 18326.8495 0.0000 0.0000 34865.3580 -155735.0641 301.8321 -190600.4220 -155637.6638 299.4339 99.8352 132.9621 560095.7750 2.3257 2.4430 PRESSURE: 8608000 88.1889 95.248 -9.08431 95.2478 220.853 65.3398 -9.08454 65.3406 160.52 GPRESSURE: 8608000 130.668 144.409 -42.2755 125.732 294.521 55.9041 -23.0476 110.965 135.117 PRESSAVG: 8608000 -17.38 13.8774 36.1623 13.8775 19.6713 -41.0418 36.1623 -41.0417 9.14318 GPRESSAVG: 8608000 -17.4218 14.226 36.1288 13.3129 19.4512 -41.0856 36.2298 -40.7859 9.2281 TIMING: 8608000 CPU: 22642.8, 0.00258153/step Wall: 22642.8, 0.00258153/step, 0.998193 hours remaining, 210.687500 MB of memory in use. ENERGY: 8608000 620.5264 1872.1246 1851.5695 97.2676 -212866.8822 18218.9601 0.0000 0.0000 34499.5099 -155706.9241 298.6649 -190206.4340 -155614.5244 299.5837 156.5205 186.7688 562291.0192 3.8115 3.7525 LDB: ============= START OF LOAD BALANCING ============== 22647 LDB: ============== END OF LOAD BALANCING =============== 22647 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22647 LDB: ============= START OF LOAD BALANCING ============== 22647.2 LDB: Largest compute 5797 load 0.022391 is 18.6% of average load 0.120283 LDB: Average compute 0.001359 is 1.1% of average load 0.120283 LDB: TIME 22647.3 LOAD: AVG 0.120283 MAX 0.165717 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 22647.3 LOAD: AVG 0.120283 MAX 0.165717 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: TIME 22647.3 LOAD: AVG 0.120283 MAX 0.165717 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22647.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22647.3 PRESSURE: 8609000 37.3378 -222.503 -152.696 -222.504 -135.402 112.827 -152.696 112.828 -184.36 GPRESSURE: 8609000 67.9168 -108.31 -112.286 -278.971 -29.7471 102.903 -189.475 123.828 -211.031 PRESSAVG: 8609000 -7.41896 0.667359 -1.60292 0.667341 3.56058 -3.40101 -1.60291 -3.40099 -10.7983 GPRESSAVG: 8609000 -7.56246 0.819416 -1.53141 0.86237 3.7031 -3.67102 -1.54469 -3.14289 -10.9305 TIMING: 8609000 CPU: 22645.5, 0.00260321/step Wall: 22645.5, 0.00260321/step, 1.00585 hours remaining, 210.253906 MB of memory in use. ENERGY: 8609000 630.9837 1869.3560 1848.4919 111.0921 -213232.3323 18156.1330 0.0000 0.0000 34462.5115 -156153.7641 298.3446 -190616.2756 -156063.4977 298.7427 -94.1416 -57.6205 562477.2304 -4.8856 -4.9300 PRESSURE: 8610000 12.693 151.814 -26.7742 151.813 -111.188 76.1061 -26.7739 76.1058 -146.044 GPRESSURE: 8610000 101.195 1.39353 -59.7934 138.074 -116.563 24.7522 -6.79726 135.764 -116.663 PRESSAVG: 8610000 11.2132 -8.27218 -30.3091 -8.27222 7.29217 -14.107 -30.3091 -14.1069 -20.8674 GPRESSAVG: 8610000 11.532 -8.70121 -30.2594 -8.02973 7.39715 -13.564 -30.2937 -14.2867 -20.8432 TIMING: 8610000 CPU: 22648, 0.00259441/step Wall: 22648, 0.00259441/step, 1.00173 hours remaining, 210.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8610000 659.5834 1827.5511 1818.1231 105.5024 -212666.6671 18068.8988 0.0000 0.0000 34374.0848 -155812.9235 297.5791 -190187.0083 -155723.2802 298.5278 -81.5129 -44.0100 562119.5077 -0.7873 -0.6380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8610000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8610000 WRITING COORDINATES TO RESTART FILE AT STEP 8610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8611000 80.956 32.9353 7.4688 32.9347 -154.504 -166.655 7.46891 -166.655 -69.5981 GPRESSURE: 8611000 82.3109 31.2261 -78.0321 55.0044 -97.4944 -182.935 -42.9764 -40.5478 -23.4749 PRESSAVG: 8611000 -30.5891 -5.9379 -11.5024 -5.93791 18.6038 -10.4354 -11.5025 -10.4354 8.16972 GPRESSAVG: 8611000 -30.8355 -5.94059 -12.1276 -5.77865 18.4444 -10.9506 -11.4954 -10.516 8.39795 TIMING: 8611000 CPU: 22650.7, 0.00261208/step Wall: 22650.7, 0.00261208/step, 1.00783 hours remaining, 210.253906 MB of memory in use. ENERGY: 8611000 659.0336 1839.5966 1834.9518 105.9733 -213379.9146 18368.0545 0.0000 0.0000 34325.7648 -156246.5400 297.1608 -190572.3048 -156152.5728 298.3425 -47.7153 -12.8861 563171.5273 -1.2719 -1.3310 PRESSURE: 8612000 -249.371 118.139 42.161 118.14 -233.249 20.0545 42.1615 20.0552 -144.752 GPRESSURE: 8612000 -236.725 101.996 75.6859 108.845 -194.648 2.49577 16.8949 14.307 -107.635 PRESSAVG: 8612000 -27.8273 -8.5887 11.6603 -8.58868 39.2443 15.2479 11.6603 15.2479 -15.4134 GPRESSAVG: 8612000 -27.9985 -8.26959 11.8954 -8.91568 39.0947 15.2528 11.8358 15.5726 -15.4182 TIMING: 8612000 CPU: 22653.2, 0.00258802/step Wall: 22653.2, 0.00258802/step, 0.997825 hours remaining, 210.253906 MB of memory in use. ENERGY: 8612000 678.3198 1903.3661 1861.6077 106.3988 -212508.1689 17956.2392 0.0000 0.0000 34356.7809 -155645.4564 297.4293 -190002.2372 -155548.8233 298.2676 -209.1239 -179.6694 563645.7382 -1.3321 -1.4407 LDB: ============= START OF LOAD BALANCING ============== 22657.4 LDB: ============== END OF LOAD BALANCING =============== 22657.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22657.4 LDB: ============= START OF LOAD BALANCING ============== 22657.7 LDB: Largest compute 5796 load 0.023558 is 19.6% of average load 0.120323 LDB: Average compute 0.001361 is 1.1% of average load 0.120323 LDB: TIME 22657.7 LOAD: AVG 0.120323 MAX 0.169016 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.59 MB LDB: TIME 22657.7 LOAD: AVG 0.120323 MAX 0.169016 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.66 MB LDB: TIME 22657.7 LOAD: AVG 0.120323 MAX 0.169016 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.66 MB LDB: ============== END OF LOAD BALANCING =============== 22657.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22657.7 PRESSURE: 8613000 1.6126 -102.697 51.5886 -102.697 250.677 83.807 51.5892 83.8072 -302.5 GPRESSURE: 8613000 -7.59278 -74.3246 63.8547 -122.026 292.829 89.4671 -43.0064 116.947 -244.513 PRESSAVG: 8613000 -26.6725 -26.891 22.3855 -26.891 11.0796 1.24758 22.3855 1.24753 0.176303 GPRESSAVG: 8613000 -26.8815 -26.6647 22.026 -27.2993 10.9839 1.1741 22.4759 0.86469 0.413134 TIMING: 8613000 CPU: 22655.9, 0.00261011/step Wall: 22655.9, 0.00261011/step, 1.00562 hours remaining, 211.847656 MB of memory in use. ENERGY: 8613000 620.3270 1889.0546 1824.5890 106.4512 -212875.8612 18188.0611 0.0000 0.0000 34419.5407 -155827.8377 297.9726 -190247.3783 -155731.6536 299.2037 -16.7369 13.5742 561548.0284 -5.1389 -5.1615 PRESSURE: 8614000 172.401 -88.3013 126.888 -88.3012 132.733 -4.96068 126.888 -4.95919 -21.3417 GPRESSURE: 8614000 221.575 -128.429 157.368 -39.3184 164.242 -2.36732 80.9812 -61.3963 0.0975226 PRESSAVG: 8614000 -21.8094 -15.0118 -2.74863 -15.0119 44.9336 30.2945 -2.74864 30.2945 -8.18179 GPRESSAVG: 8614000 -21.7238 -15.2491 -2.90841 -14.7521 44.7868 30.6072 -2.38307 30.4319 -8.45468 TIMING: 8614000 CPU: 22658.4, 0.00258988/step Wall: 22658.4, 0.00258988/step, 0.997105 hours remaining, 212.117188 MB of memory in use. ENERGY: 8614000 630.9596 1921.5089 1807.7701 113.1943 -213174.4539 18279.9022 0.0000 0.0000 34609.8169 -155811.3018 299.6198 -190421.1187 -155718.8512 298.8827 94.5974 128.6383 560946.9932 4.9808 4.8695 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8615000 WRITING COORDINATES TO RESTART FILE AT STEP 8615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8615000 106.964 -102.997 -28.1506 -102.998 203.338 154.159 -28.1506 154.158 38.3184 GPRESSURE: 8615000 203.968 -153.244 -24.2346 -67.339 189.526 181.174 -4.06246 175.69 72.8048 PRESSAVG: 8615000 -22.2149 20.0318 30.196 20.0318 20.7325 13.5329 30.196 13.5329 -13.8051 GPRESSAVG: 8615000 -22.0766 19.7732 30.3511 20.4236 20.5022 13.5042 29.9667 13.6689 -13.9101 TIMING: 8615000 CPU: 22661.1, 0.00260504/step Wall: 22661.1, 0.00260504/step, 1.00222 hours remaining, 212.242188 MB of memory in use. ENERGY: 8615000 623.9004 1877.6422 1848.1042 99.2450 -213124.0255 18409.2380 0.0000 0.0000 34311.7322 -155954.1635 297.0393 -190265.8957 -155861.6367 298.4473 116.2068 155.4329 561904.0249 -5.0959 -5.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8615000 WRITING VELOCITIES TO RESTART FILE AT STEP 8615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8616000 -101.078 26.4694 2.90702 26.4706 172.772 -126.309 2.90875 -126.31 181.16 GPRESSURE: 8616000 -73.6824 -10.7963 -100.077 34.6684 197.988 -87.1787 -20.9684 -63.8919 229.954 PRESSAVG: 8616000 -32.6666 6.8226 -7.70046 6.82261 52.0386 22.5367 -7.70046 22.5367 -25.7683 GPRESSAVG: 8616000 -33.2291 7.22196 -7.60864 6.61329 52.5074 22.5811 -7.7177 22.4524 -25.6735 TIMING: 8616000 CPU: 22663.7, 0.00259781/step Wall: 22663.7, 0.00259781/step, 0.998712 hours remaining, 212.242188 MB of memory in use. ENERGY: 8616000 631.6750 1885.9557 1859.1175 94.1698 -213043.4475 18251.4657 0.0000 0.0000 34452.0434 -155869.0204 298.2540 -190321.0638 -155774.8005 298.8191 84.2844 118.0863 561695.3387 -2.1321 -2.1317 LDB: ============= START OF LOAD BALANCING ============== 22667.8 LDB: ============== END OF LOAD BALANCING =============== 22667.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22667.8 LDB: ============= START OF LOAD BALANCING ============== 22668.1 LDB: Largest compute 5796 load 0.021894 is 18.2% of average load 0.120274 LDB: Average compute 0.001363 is 1.1% of average load 0.120274 LDB: TIME 22668.1 LOAD: AVG 0.120274 MAX 0.167151 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 22668.1 LOAD: AVG 0.120274 MAX 0.167151 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 22668.1 LOAD: AVG 0.120274 MAX 0.167151 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22668.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22668.1 PRESSURE: 8617000 91.7949 217.515 38.2537 217.515 18.8291 -5.74394 38.253 -5.74383 -127.955 GPRESSURE: 8617000 78.9463 169.323 79.9855 219.338 39.8138 35.9977 -1.34473 -32.4773 -43.0513 PRESSAVG: 8617000 -11.8173 -20.7146 -8.0547 -20.7146 8.49285 36.9864 -8.05473 36.9863 9.07072 GPRESSAVG: 8617000 -11.6836 -20.8113 -8.36199 -20.3755 8.4897 36.7883 -8.21533 36.9879 8.93525 TIMING: 8617000 CPU: 22666.3, 0.00260848/step Wall: 22666.3, 0.00260848/step, 1.00209 hours remaining, 212.042969 MB of memory in use. ENERGY: 8617000 666.3762 1903.7133 1850.3628 98.3930 -213206.9834 18211.9061 0.0000 0.0000 34700.4524 -155775.7796 300.4045 -190476.2320 -155677.1589 298.8885 -5.7771 25.2362 560874.6004 1.9154 1.9138 PRESSURE: 8618000 -44.7934 -128.151 135.678 -128.151 274.316 45.4153 135.678 45.4157 -75.6645 GPRESSURE: 8618000 -71.3588 -188 115.198 -57.6728 335.679 5.21915 156 55.122 -11.2316 PRESSAVG: 8618000 -15.4404 -4.71206 20.3344 -4.7121 6.68001 30.4486 20.3344 30.4485 -10.4984 GPRESSAVG: 8618000 -15.126 -4.47403 20.5977 -4.9726 6.77926 30.1743 20.3475 30.7246 -10.7801 TIMING: 8618000 CPU: 22668.8, 0.00258948/step Wall: 22668.8, 0.00258948/step, 0.994074 hours remaining, 212.285156 MB of memory in use. ENERGY: 8618000 639.2936 1868.6538 1818.0474 100.4683 -212680.3001 18099.0184 0.0000 0.0000 34413.9201 -155740.8985 297.9240 -190154.8186 -155643.5023 298.9760 51.2859 84.3627 560710.6340 -6.4196 -6.3756 PRESSURE: 8619000 -165.705 5.10126 38.2001 5.10056 -269.531 -58.33 38.2 -58.3303 -177.187 GPRESSURE: 8619000 -118.51 -10.5577 -17.266 29.805 -201.182 60.813 43.206 -65.258 -190.867 PRESSAVG: 8619000 4.45903 -29.7052 19.6322 -29.7052 14.2971 4.98598 19.6322 4.98598 -15.0167 GPRESSAVG: 8619000 4.22609 -29.5222 19.6334 -29.8883 14.3077 5.95377 19.8852 4.55329 -14.6678 TIMING: 8619000 CPU: 22671.4, 0.00259141/step Wall: 22671.4, 0.00259141/step, 0.994095 hours remaining, 212.285156 MB of memory in use. ENERGY: 8619000 663.4793 1872.2799 1840.5997 118.1095 -212411.5961 17960.6169 0.0000 0.0000 34453.3600 -155503.1508 298.2654 -189956.5109 -155408.7726 299.8414 -204.1410 -170.1864 563237.5016 1.2465 1.2887 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8620000 WRITING COORDINATES TO RESTART FILE AT STEP 8620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8620000 4.82021 6.00836 18.2546 6.00871 -8.30098 4.67487 18.2547 4.67604 -468.095 GPRESSURE: 8620000 111.197 -30.8517 26.1413 -34.9733 -8.62429 -9.27442 49.2086 108.66 -482.783 PRESSAVG: 8620000 -16.2405 -5.29422 -10.5813 -5.29422 10.0383 -14.5207 -10.5813 -14.5206 2.29495 GPRESSAVG: 8620000 -15.9939 -5.79118 -10.8463 -4.98742 10.1136 -14.8214 -10.61 -14.4026 2.2005 TIMING: 8620000 CPU: 22674.1, 0.00265983/step Wall: 22674.1, 0.00265983/step, 1.0196 hours remaining, 212.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8620000 674.7714 1948.6757 1824.3926 103.7996 -212688.7164 17868.8722 0.0000 0.0000 34416.1733 -155852.0314 297.9435 -190268.2047 -155758.9061 299.7836 -157.1920 -126.7367 561547.0062 -1.3024 -1.2266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8620000 WRITING VELOCITIES TO RESTART FILE AT STEP 8620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22678.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22678.6 LDB: =============== DONE WITH MIGRATION ================ 22678.6 LDB: ============= START OF LOAD BALANCING ============== 22678.8 LDB: Largest compute 5796 load 0.022676 is 18.8% of average load 0.120326 LDB: Average compute 0.001362 is 1.1% of average load 0.120326 LDB: TIME 22678.8 LOAD: AVG 0.120326 MAX 0.166494 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.246 MB LDB: TIME 22678.8 LOAD: AVG 0.120326 MAX 0.166494 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: TIME 22678.8 LOAD: AVG 0.120326 MAX 0.166494 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: ============== END OF LOAD BALANCING =============== 22678.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22678.8 PRESSURE: 8621000 113.625 65.5954 -157.086 65.5964 66.4084 14.426 -157.084 14.4234 81.5172 GPRESSURE: 8621000 118.915 47.6137 -103.433 69.1083 138.651 3.15961 -213.459 33.6087 99.6516 PRESSAVG: 8621000 2.68701 -25.473 27.7942 -25.473 29.0361 2.79926 27.7942 2.79928 -16.7277 GPRESSAVG: 8621000 2.36847 -25.2281 28.2749 -25.5839 29.4741 2.70957 27.4497 2.80725 -16.8769 TIMING: 8621000 CPU: 22677, 0.00292118/step Wall: 22677, 0.00292118/step, 1.11897 hours remaining, 213.007812 MB of memory in use. ENERGY: 8621000 620.2682 1949.8001 1853.3724 114.3144 -213260.4834 18265.9172 0.0000 0.0000 34171.6556 -156285.1555 295.8266 -190456.8111 -156199.7825 298.2631 87.1835 119.0724 560915.5354 4.9985 4.9886 PRESSURE: 8622000 -12.0794 71.0303 76.7833 71.0302 -274.379 49.9976 76.7831 49.9979 -267.257 GPRESSURE: 8622000 -5.40309 -36.9802 -17.4412 168.519 -207.362 33.5842 120.699 50.3355 -243.909 PRESSAVG: 8622000 -4.5473 0.651656 11.7376 0.651606 3.29974 12.8989 11.7375 12.899 15.1778 GPRESSAVG: 8622000 -4.37719 0.326217 11.1162 1.02452 2.95377 12.8712 11.236 12.7072 15.2347 TIMING: 8622000 CPU: 22679.6, 0.0025825/step Wall: 22679.6, 0.0025825/step, 0.988523 hours remaining, 213.007812 MB of memory in use. ENERGY: 8622000 667.1495 1911.6922 1840.5640 105.7662 -213174.9916 18193.9241 0.0000 0.0000 34567.7723 -155888.1233 299.2559 -190455.8956 -155799.6029 298.6247 -184.5718 -152.2246 562075.9735 4.6434 4.6038 PRESSURE: 8623000 -10.1006 5.83411 -81.9547 5.83313 56.2638 96.9405 -81.9548 96.9403 7.7606 GPRESSURE: 8623000 40.3505 28.2215 -160.725 -31.2841 63.1098 -0.520264 -29.7085 99.8243 60.4738 PRESSAVG: 8623000 -16.7632 -51.3852 -10.9658 -51.3852 30.8232 -36.4948 -10.9658 -36.4947 -41.4079 GPRESSAVG: 8623000 -16.4062 -51.2229 -10.3628 -51.601 30.6853 -36.5148 -10.8956 -36.5208 -41.7627 TIMING: 8623000 CPU: 22682.2, 0.00258203/step Wall: 22682.2, 0.00258203/step, 0.987627 hours remaining, 213.007812 MB of memory in use. ENERGY: 8623000 635.4092 1875.9632 1831.9304 113.7164 -213220.6647 18508.9288 0.0000 0.0000 34521.5375 -155733.1791 298.8556 -190254.7166 -155638.8886 299.5302 17.9746 54.6447 562830.5386 -9.1159 -9.1612 PRESSURE: 8624000 -421.044 -3.20537 -43.1052 -3.20552 -73.1255 54.4336 -43.1054 54.4341 -145.104 GPRESSURE: 8624000 -382.133 11.5612 -65.8229 -30.6132 -70.6466 59.5189 -67.3702 104.466 -89.5079 PRESSAVG: 8624000 -5.13075 -0.839262 17.7947 -0.839234 39.2409 -5.37978 17.7947 -5.37973 -12.3378 GPRESSAVG: 8624000 -5.35918 -0.908817 17.0883 -0.691708 39.3536 -5.36085 18.2781 -5.19505 -12.358 TIMING: 8624000 CPU: 22684.8, 0.00258596/step Wall: 22684.8, 0.00258596/step, 0.988412 hours remaining, 213.007812 MB of memory in use. ENERGY: 8624000 657.8896 1909.4423 1816.5092 104.3119 -212365.8288 17970.4446 0.0000 0.0000 34610.0461 -155297.1852 299.6218 -189907.2313 -155209.8228 299.9471 -213.0909 -180.7626 563785.4530 7.2574 7.2122 LDB: ============= START OF LOAD BALANCING ============== 22688.9 LDB: ============== END OF LOAD BALANCING =============== 22688.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22688.9 LDB: ============= START OF LOAD BALANCING ============== 22689.2 LDB: Largest compute 5796 load 0.023633 is 19.6% of average load 0.120268 LDB: Average compute 0.001358 is 1.1% of average load 0.120268 LDB: TIME 22689.2 LOAD: AVG 0.120268 MAX 0.167479 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 22689.2 LOAD: AVG 0.120268 MAX 0.167479 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: TIME 22689.2 LOAD: AVG 0.120268 MAX 0.167479 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: ============== END OF LOAD BALANCING =============== 22689.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22689.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8625000 WRITING COORDINATES TO RESTART FILE AT STEP 8625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8625000 102.326 -36.8027 -50.888 -36.8024 -139.681 -118.769 -50.8872 -118.77 -160.82 GPRESSURE: 8625000 72.9272 -48.2517 -78.0638 -46.4641 -101.654 -131.432 -18.7624 -230.646 -65.2262 PRESSAVG: 8625000 12.5832 2.33428 -15.7811 2.33427 3.12405 28.4021 -15.7811 28.4021 -16.4286 GPRESSAVG: 8625000 12.412 2.39682 -15.9489 2.05196 2.7629 28.6415 -16.0194 28.3602 -16.1383 TIMING: 8625000 CPU: 22687.4, 0.00267632/step Wall: 22687.4, 0.00267632/step, 1.02221 hours remaining, 212.433594 MB of memory in use. ENERGY: 8625000 617.3849 1885.3929 1842.9953 117.9209 -212918.1160 18074.4687 0.0000 0.0000 34488.0319 -155891.9214 298.5655 -190379.9532 -155791.2115 299.9901 -66.0584 -31.3176 562503.3905 -0.2405 -0.3211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8625000 PRESSURE: 8626000 25.9095 6.32904 22.0686 6.32851 -48.5127 -99.5012 22.0692 -99.5009 26.804 GPRESSURE: 8626000 75.9381 -31.5079 -83.7459 38.0473 -6.12183 5.79197 95.1324 -144.833 28.5 PRESSAVG: 8626000 37.8592 -10.0769 -22.0853 -10.0769 -37.8713 5.10225 -22.0853 5.10221 -0.933972 GPRESSAVG: 8626000 37.9209 -10.0514 -21.8783 -9.9636 -37.939 4.75518 -22.0211 5.21021 -1.00513 TIMING: 8626000 CPU: 22690, 0.00259519/step Wall: 22690, 0.00259519/step, 0.990496 hours remaining, 212.503906 MB of memory in use. ENERGY: 8626000 629.7410 1868.6359 1844.0552 108.6707 -213352.9549 18223.9776 0.0000 0.0000 34668.0294 -156009.8453 300.1238 -190677.8746 -155914.1033 298.4112 1.4002 32.7721 561213.1521 -0.3154 -0.3411 PRESSURE: 8627000 529.622 201.751 38.9704 201.749 115.487 84.3362 38.9695 84.3371 -97.5044 GPRESSURE: 8627000 525.289 254.729 57.1009 121.423 138.006 128.158 46.948 101.851 -13.8581 PRESSAVG: 8627000 13.2615 8.24245 -0.0528272 8.24245 9.42844 -6.47852 -0.052857 -6.47856 -13.4068 GPRESSAVG: 8627000 13.4527 7.866 -0.142694 8.25222 9.14891 -6.42501 -0.210144 -6.38004 -13.2599 TIMING: 8627000 CPU: 22692.6, 0.00258987/step Wall: 22692.6, 0.00258987/step, 0.987748 hours remaining, 212.503906 MB of memory in use. ENERGY: 8627000 649.5368 1901.5786 1831.2509 107.1377 -213429.0440 18475.2013 0.0000 0.0000 34540.6993 -155923.6394 299.0215 -190464.3387 -155831.4829 298.9962 182.5350 216.4787 560678.5025 3.0944 3.1139 PRESSURE: 8628000 22.8547 -97.0799 -1.00205 -97.0793 -62.7875 1.40539 -1.00072 1.40551 -24.2228 GPRESSURE: 8628000 53.6438 -152.023 28.1893 -62.1764 -20.1227 37.664 -56.12 -69.9269 -0.504392 PRESSAVG: 8628000 35.7871 -1.40982 1.95437 -1.40985 -12.4912 6.95583 1.95436 6.95584 -44.3612 GPRESSAVG: 8628000 35.8127 -1.08988 2.28452 -1.65369 -12.2823 6.62397 2.22324 7.31435 -44.3343 TIMING: 8628000 CPU: 22695.2, 0.00259346/step Wall: 22695.2, 0.00259346/step, 0.988396 hours remaining, 212.503906 MB of memory in use. ENERGY: 8628000 609.8114 1942.6824 1811.0413 107.3220 -213487.8448 18217.1779 0.0000 0.0000 34620.6484 -156179.1614 299.7136 -190799.8098 -156085.9151 298.5789 -21.3852 11.0056 560741.6609 -7.0218 -6.9346 LDB: ============= START OF LOAD BALANCING ============== 22699.4 LDB: ============== END OF LOAD BALANCING =============== 22699.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22699.4 LDB: ============= START OF LOAD BALANCING ============== 22699.6 LDB: Largest compute 5796 load 0.022436 is 18.7% of average load 0.120277 LDB: Average compute 0.001362 is 1.1% of average load 0.120277 LDB: TIME 22699.6 LOAD: AVG 0.120277 MAX 0.166596 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.891 MB LDB: TIME 22699.6 LOAD: AVG 0.120277 MAX 0.166596 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 22699.6 LOAD: AVG 0.120277 MAX 0.166596 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: ============== END OF LOAD BALANCING =============== 22699.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22699.6 PRESSURE: 8629000 -47.8801 56.042 -2.95269 56.0423 -157.584 175.526 -2.95284 175.526 -218.511 GPRESSURE: 8629000 -8.61245 70.0379 -6.81997 69.1736 -142.17 168.455 -53.9164 142.148 -180.347 PRESSAVG: 8629000 -10.8223 -13.4336 17.5471 -13.4336 -14.053 17.3612 17.5471 17.3613 23.1593 GPRESSAVG: 8629000 -10.7256 -13.6011 17.3913 -13.0142 -14.1767 17.2634 17.4458 17.182 23.3195 TIMING: 8629000 CPU: 22697.8, 0.00259894/step Wall: 22697.8, 0.00259894/step, 0.989761 hours remaining, 210.964844 MB of memory in use. ENERGY: 8629000 626.9496 1826.0799 1833.0121 106.1144 -213115.7615 17923.5546 0.0000 0.0000 34540.4704 -156259.5805 299.0195 -190800.0508 -156161.5071 297.9632 -141.3250 -110.3765 561005.3356 -0.5720 -0.5276 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8630000 WRITING COORDINATES TO RESTART FILE AT STEP 8630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8630000 -166.088 -185.076 -154.22 -185.074 109.401 -125.034 -154.219 -125.035 -208.037 GPRESSURE: 8630000 -132.572 -150.586 -129.009 -142.656 136.4 -73.576 -121.836 -142.563 -164.45 PRESSAVG: 8630000 28.8096 0.80801 -14.2373 0.808031 7.8828 -11.7832 -14.2373 -11.7833 -33.0744 GPRESSAVG: 8630000 28.7928 0.617002 -14.5025 1.1038 7.71125 -11.3893 -14.3988 -12.3832 -33.1781 TIMING: 8630000 CPU: 22700.4, 0.0026029/step Wall: 22700.4, 0.0026029/step, 0.99055 hours remaining, 211.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8630000 654.8803 1846.3657 1864.2928 110.9819 -213032.6125 18169.1008 0.0000 0.0000 34352.4177 -156034.5732 297.3915 -190386.9909 -155941.2254 298.2807 -88.2413 -53.5407 562371.8865 1.2060 1.1087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8630000 PRESSURE: 8631000 -237.482 -85.3025 8.47308 -85.3018 96.8791 76.5173 8.47394 76.5174 -20.1546 GPRESSURE: 8631000 -171.058 -55.2456 -5.13441 -98.4269 85.4508 64.5321 -8.06728 77.7113 17.2712 PRESSAVG: 8631000 23.2099 -29.1328 -43.5239 -29.1328 11.5125 -13.1676 -43.5239 -13.1676 -30.8733 GPRESSAVG: 8631000 23.2024 -28.4013 -43.4233 -29.7823 11.8147 -13.0654 -43.8852 -13.0458 -31.1888 TIMING: 8631000 CPU: 22703, 0.00259527/step Wall: 22703, 0.00259527/step, 0.986922 hours remaining, 211.164062 MB of memory in use. ENERGY: 8631000 636.4490 1804.5322 1823.6475 111.1096 -212871.2838 18112.2943 0.0000 0.0000 34432.6616 -155950.5895 298.0862 -190383.2511 -155854.5888 298.4013 -53.5860 -22.7787 562366.1011 1.2830 1.2761 PRESSURE: 8632000 -24.0028 -45.4726 -31.688 -45.4733 67.0527 119.247 -31.6881 119.246 87.7516 GPRESSURE: 8632000 -6.92481 -74.1054 -59.066 29.2512 129.012 110.093 30.2658 51.7325 105.547 PRESSAVG: 8632000 42.4545 -31.1125 -8.01784 -31.1125 -8.77494 -11.7826 -8.01783 -11.7826 -21.8544 GPRESSAVG: 8632000 42.4763 -31.4086 -7.70768 -30.9693 -8.86112 -11.4929 -7.74502 -11.3154 -21.7863 TIMING: 8632000 CPU: 22705.6, 0.00259853/step Wall: 22705.6, 0.00259853/step, 0.987441 hours remaining, 211.164062 MB of memory in use. ENERGY: 8632000 605.0198 1861.8857 1872.7473 99.0974 -212840.6110 18100.2391 0.0000 0.0000 34498.6702 -155802.9514 298.6576 -190301.6217 -155703.5792 298.6779 43.6005 75.8779 561492.8337 3.9417 3.9430 LDB: ============= START OF LOAD BALANCING ============== 22709.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22709.8 LDB: =============== DONE WITH MIGRATION ================ 22709.8 LDB: ============= START OF LOAD BALANCING ============== 22710 LDB: Largest compute 5796 load 0.023652 is 19.7% of average load 0.120325 LDB: Average compute 0.001365 is 1.1% of average load 0.120325 LDB: TIME 22710 LOAD: AVG 0.120325 MAX 0.168126 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 22710 LOAD: AVG 0.120325 MAX 0.168126 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.734 MB LDB: TIME 22710 LOAD: AVG 0.120325 MAX 0.168126 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22710 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22710 PRESSURE: 8633000 -127.668 205.322 27.6653 205.323 -229.552 68.8024 27.6643 68.8018 -441.776 GPRESSURE: 8633000 -119.434 214.789 -1.73717 231.214 -235.226 14.3816 6.55324 77.0827 -352.56 PRESSAVG: 8633000 -16.5307 -17.0738 9.36685 -17.0737 10.7837 0.941625 9.3669 0.941585 17.856 GPRESSAVG: 8633000 -16.5882 -17.3068 8.95144 -17.1454 10.7039 0.716703 9.27064 0.749027 18.0365 TIMING: 8633000 CPU: 22708.2, 0.00260595/step Wall: 22708.2, 0.00260595/step, 0.989538 hours remaining, 211.277344 MB of memory in use. ENERGY: 8633000 653.5779 1867.6063 1852.7052 106.3567 -212465.4845 17880.3384 0.0000 0.0000 34466.1253 -155638.7746 298.3759 -190104.9000 -155544.0515 299.1764 -266.3321 -235.7400 562315.1899 4.0363 4.0507 PRESSURE: 8634000 -151.88 -105.211 -150.446 -105.212 75.1804 -69.0957 -150.448 -69.0967 50.424 GPRESSURE: 8634000 -104.503 -83.206 -142.554 -69.61 62.2403 47.5779 -151.056 -153.492 109.568 PRESSAVG: 8634000 -10.7098 11.2419 8.31856 11.2419 15.4888 -10.4961 8.31858 -10.4962 3.88494 GPRESSAVG: 8634000 -10.7199 11.5647 8.78989 10.8976 15.2075 -10.3001 8.33094 -10.6347 4.04275 TIMING: 8634000 CPU: 22710.8, 0.00259148/step Wall: 22710.8, 0.00259148/step, 0.983321 hours remaining, 211.277344 MB of memory in use. ENERGY: 8634000 657.3249 1919.4922 1850.6206 113.7033 -213172.6900 18295.3403 0.0000 0.0000 34451.8046 -155884.4041 298.2519 -190336.2087 -155788.3265 299.1169 -8.7585 22.4350 563711.8757 2.8880 2.8435 PRESSURE: 8635000 -446.464 146.133 -50.2765 146.133 -81.7674 -135.337 -50.2776 -135.335 -194.852 GPRESSURE: 8635000 -401.624 87.1705 -41.0243 201.264 -51.0599 -163.198 -28.7584 -101.537 -184.569 PRESSAVG: 8635000 -44.9438 31.4838 -30.7371 31.4838 14.932 -32.7777 -30.737 -32.7777 41.5031 GPRESSAVG: 8635000 -45.014 31.1829 -31.0966 31.8711 15.0469 -32.7074 -30.7086 -32.9166 41.0672 TIMING: 8635000 CPU: 22713.4, 0.00259531/step Wall: 22713.4, 0.00259531/step, 0.984053 hours remaining, 211.476562 MB of memory in use. ENERGY: 8635000 621.1258 1907.2699 1821.1820 114.7132 -212504.3861 17675.6432 0.0000 0.0000 34407.0804 -155957.3715 297.8647 -190364.4520 -155867.9554 298.6093 -241.0277 -212.4178 562412.8479 3.8304 3.7000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8635000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8635000 WRITING COORDINATES TO RESTART FILE AT STEP 8635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8636000 162.705 44.7848 32.629 44.7844 94.3267 -7.23437 32.6289 -7.23494 11.3168 GPRESSURE: 8636000 144.172 -37.3147 -5.32648 81.7539 152.699 -28.1902 81.9606 -30.2528 71.2403 PRESSAVG: 8636000 -43.3242 -10.3803 21.372 -10.3803 20.218 -7.71469 21.372 -7.71468 27.3732 GPRESSAVG: 8636000 -43.4265 -9.99471 21.3183 -10.3813 20.159 -7.69692 21.2109 -7.54434 27.5735 TIMING: 8636000 CPU: 22716.1, 0.00267309/step Wall: 22716.1, 0.00267309/step, 1.0128 hours remaining, 211.476562 MB of memory in use. ENERGY: 8636000 641.6399 1861.9578 1857.8258 117.1400 -213224.4961 18464.6956 0.0000 0.0000 34424.8764 -155856.3605 298.0188 -190281.2369 -155758.1283 298.4796 89.4496 122.7036 562671.1100 1.4223 1.4353 LDB: ============= START OF LOAD BALANCING ============== 22720.2 LDB: ============== END OF LOAD BALANCING =============== 22720.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22720.2 LDB: ============= START OF LOAD BALANCING ============== 22720.5 LDB: Largest compute 5796 load 0.023101 is 19.2% of average load 0.120278 LDB: Average compute 0.001360 is 1.1% of average load 0.120278 LDB: TIME 22720.5 LOAD: AVG 0.120278 MAX 0.168506 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 22720.5 LOAD: AVG 0.120278 MAX 0.168506 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: TIME 22720.5 LOAD: AVG 0.120278 MAX 0.168506 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22720.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22720.5 PRESSURE: 8637000 120.122 45.1828 16.0519 45.1831 -72.9886 -119.398 16.0523 -119.399 -99.042 GPRESSURE: 8637000 134.79 93.6475 97.9192 71.4709 -37.5505 -113.346 -38.3371 -105.685 -58.6427 PRESSAVG: 8637000 -9.04131 -36.5688 14.5017 -36.5687 34.1232 -11.8001 14.5017 -11.8001 -11.5831 GPRESSAVG: 8637000 -9.11816 -36.8457 15.0233 -37.1232 33.819 -11.5947 14.6474 -11.5887 -11.5115 TIMING: 8637000 CPU: 22718.7, 0.00260769/step Wall: 22718.7, 0.00260769/step, 0.987299 hours remaining, 210.566406 MB of memory in use. ENERGY: 8637000 604.5320 1901.2170 1849.7934 113.3321 -213012.5808 18163.6063 0.0000 0.0000 34522.8840 -155857.2161 298.8673 -190380.1001 -155772.4138 298.7682 -17.3028 12.8656 561834.1623 4.4996 4.3965 PRESSURE: 8638000 -24.017 -15.8298 29.2448 -15.8287 -29.2415 71.5522 29.2438 71.5509 141.924 GPRESSURE: 8638000 -10.4623 23.0391 2.48967 -16.4507 20.4098 72.4918 73.5091 66.0479 172.434 PRESSAVG: 8638000 13.8945 -21.2656 1.53286 -21.2656 6.213 -16.9772 1.53285 -16.9773 -10.522 GPRESSAVG: 8638000 14.0158 -21.2003 1.35581 -21.2819 6.12451 -17.5168 1.23189 -16.439 -10.6829 TIMING: 8638000 CPU: 22721.3, 0.00258448/step Wall: 22721.3, 0.00258448/step, 0.977794 hours remaining, 210.566406 MB of memory in use. ENERGY: 8638000 575.8519 1833.3824 1838.6400 107.1799 -212880.8134 18186.9441 0.0000 0.0000 34655.0468 -155683.7684 300.0114 -190338.8152 -155591.9173 299.0404 29.5552 60.7937 561789.4835 3.1952 3.1525 PRESSURE: 8639000 -30.8338 -4.32137 60.8007 -4.32168 -118.638 -34.7788 60.799 -34.7793 -32.1471 GPRESSURE: 8639000 -3.28249 -1.43864 69.365 -61.6217 -113.199 71.0562 -9.99145 -74.0879 28.7119 PRESSAVG: 8639000 -13.8087 -22.3539 13.2378 -22.3539 34.5708 22.9911 13.2378 22.9911 -37.0988 GPRESSAVG: 8639000 -13.7533 -22.7481 12.9478 -21.7829 34.7721 23.2381 13.2476 23.0659 -37.0955 TIMING: 8639000 CPU: 22723.9, 0.00258462/step Wall: 22723.9, 0.00258462/step, 0.97713 hours remaining, 210.968750 MB of memory in use. ENERGY: 8639000 635.8199 1897.0977 1851.3195 103.5729 -212836.8204 17930.9864 0.0000 0.0000 34703.0495 -155714.9745 300.4270 -190418.0240 -155619.4324 299.1895 -60.5395 -29.2566 561611.0602 -5.4456 -5.3589 PRESSURE: 8640000 13.5357 -248.922 -35.1961 -248.923 64.1183 -123.11 -35.1957 -123.111 -89.5943 GPRESSURE: 8640000 99.564 -222.624 -21.7936 -320.405 102.802 -188.927 -45.3362 -50.8403 -115.921 PRESSAVG: 8640000 -16.1727 0.230409 3.90279 0.230402 29.009 -2.81081 3.90279 -2.81082 -8.30656 GPRESSAVG: 8640000 -16.2536 0.38865 4.37159 -0.63039 29.3779 -2.70297 4.12795 -3.28989 -8.45844 TIMING: 8640000 CPU: 22726.5, 0.0025932/step Wall: 22726.5, 0.0025932/step, 0.979654 hours remaining, 210.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8640000 629.5225 1874.1381 1831.4545 108.9382 -213521.1488 18421.0257 0.0000 0.0000 34608.3079 -156047.7619 299.6068 -190656.0698 -155948.9907 298.1970 -3.9801 28.8150 561933.7152 1.5099 1.5553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8640000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8640000 WRITING COORDINATES TO RESTART FILE AT STEP 8640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22731.1 LDB: ============== END OF LOAD BALANCING =============== 22731.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22731.1 LDB: ============= START OF LOAD BALANCING ============== 22731.4 LDB: Largest compute 5797 load 0.022245 is 18.5% of average load 0.120403 LDB: Average compute 0.001359 is 1.1% of average load 0.120403 LDB: TIME 22731.4 LOAD: AVG 0.120403 MAX 0.168487 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.109 MB LDB: TIME 22731.4 LOAD: AVG 0.120403 MAX 0.168487 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.109 MB LDB: TIME 22731.4 LOAD: AVG 0.120403 MAX 0.168487 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.109 MB LDB: ============== END OF LOAD BALANCING =============== 22731.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22731.4 PRESSURE: 8641000 -361.514 11.5715 44.5762 11.5707 -128.481 81.5059 44.5779 81.5066 -154.965 GPRESSURE: 8641000 -297.772 61.5266 123.186 102.388 -85.2568 96.1319 33.6318 34.3575 -172.27 PRESSAVG: 8641000 -18.4828 20.7958 -44.8533 20.7957 20.875 -21.2517 -44.8534 -21.2517 -14.9375 GPRESSAVG: 8641000 -18.3065 20.8805 -45.2631 21.3394 20.5816 -21.5768 -44.8132 -21.0469 -14.9762 TIMING: 8641000 CPU: 22729.6, 0.00311638/step Wall: 22729.6, 0.00311638/step, 1.17643 hours remaining, 212.363281 MB of memory in use. ENERGY: 8641000 641.7354 1844.1008 1856.9112 94.4789 -213171.2691 18121.4237 0.0000 0.0000 34591.2186 -156021.4006 299.4588 -190612.6192 -155921.7889 297.9372 -214.9866 -185.0996 562442.2611 -4.1818 -4.2337 PRESSURE: 8642000 -181.677 -44.3725 8.3984 -44.3735 -230.215 -140.496 8.39824 -140.496 -51.2119 GPRESSURE: 8642000 -128.722 50.6669 -2.2366 -22.2664 -173.845 -112.324 -42.691 -76.4126 -65.5049 PRESSAVG: 8642000 11.5358 6.52229 -16.9418 6.52231 1.43577 3.39984 -16.9419 3.39982 -9.44449 GPRESSAVG: 8642000 11.2848 6.20085 -17.0269 5.85832 1.14028 3.43055 -16.9316 2.98117 -9.34811 TIMING: 8642000 CPU: 22732.2, 0.00260431/step Wall: 22732.2, 0.00260431/step, 0.982402 hours remaining, 212.617188 MB of memory in use. ENERGY: 8642000 662.5311 1875.2499 1822.9702 110.2788 -212977.6570 17987.4725 0.0000 0.0000 34464.7315 -156054.4230 298.3638 -190519.1546 -155960.9189 298.3549 -154.3679 -122.6907 562064.0852 1.1757 1.0256 PRESSURE: 8643000 -65.1071 29.4556 -27.12 29.4574 -109.724 81.4666 -27.1199 81.4675 309.762 GPRESSURE: 8643000 -34.6901 51.6394 -27.3563 -58.9061 -56.276 22.6193 26.2047 151.094 302.953 PRESSAVG: 8643000 -20.8692 -3.68128 -39.5044 -3.68126 13.3123 3.14563 -39.5044 3.14565 -2.10529 GPRESSAVG: 8643000 -20.9965 -3.43101 -39.2365 -3.63154 13.6506 3.31424 -39.6753 3.42368 -2.35909 TIMING: 8643000 CPU: 22734.8, 0.00260675/step Wall: 22734.8, 0.00260675/step, 0.982601 hours remaining, 212.617188 MB of memory in use. ENERGY: 8643000 640.3357 1907.5714 1829.8439 105.1265 -213527.8011 18351.6548 0.0000 0.0000 34488.1716 -156205.0971 298.5668 -190693.2687 -156121.3318 298.4207 44.9769 70.6624 562007.8479 -3.2207 -3.2350 PRESSURE: 8644000 -118.956 -53.6239 6.86241 -53.6237 -61.0581 211.853 6.86221 211.852 25.6705 GPRESSURE: 8644000 -107.203 -65.5759 56.1223 -34.9757 7.07936 225.378 -17.879 159.794 48.9896 PRESSAVG: 8644000 -17.872 -9.18909 3.33602 -9.18911 -26.0727 -7.55139 3.33602 -7.55134 36.8511 GPRESSAVG: 8644000 -17.6206 -9.70709 3.19952 -8.85173 -26.4089 -7.92488 3.16891 -7.38232 36.8887 TIMING: 8644000 CPU: 22737.4, 0.0026047/step Wall: 22737.4, 0.0026047/step, 0.981105 hours remaining, 212.617188 MB of memory in use. ENERGY: 8644000 626.2580 1923.8122 1848.3621 120.5461 -213337.8504 18237.9333 0.0000 0.0000 34344.2121 -156236.7265 297.3205 -190580.9386 -156139.8398 297.0478 -51.4477 -17.0448 560972.8345 -2.3645 -2.3803 LDB: ============= START OF LOAD BALANCING ============== 22741.5 LDB: ============== END OF LOAD BALANCING =============== 22741.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22741.5 LDB: ============= START OF LOAD BALANCING ============== 22741.8 LDB: Largest compute 5797 load 0.023577 is 19.6% of average load 0.120299 LDB: Average compute 0.001365 is 1.1% of average load 0.120299 LDB: TIME 22741.8 LOAD: AVG 0.120299 MAX 0.16998 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.062 MB LDB: TIME 22741.8 LOAD: AVG 0.120299 MAX 0.16998 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 22741.8 LOAD: AVG 0.120299 MAX 0.16998 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: ============== END OF LOAD BALANCING =============== 22741.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22741.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8645000 WRITING COORDINATES TO RESTART FILE AT STEP 8645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8645000 -235.381 17.6779 -78.0964 17.6776 -199.181 -157.129 -78.098 -157.129 -168.914 GPRESSURE: 8645000 -206.341 66.3539 -60.0817 -26.9274 -126.438 -198.214 -54.6909 -60.2602 -189.062 PRESSAVG: 8645000 -38.4339 -11.228 -7.60487 -11.228 18.2727 -0.818143 -7.60486 -0.818139 11.6638 GPRESSAVG: 8645000 -38.5291 -10.8038 -7.56267 -11.7836 18.2445 -0.591734 -7.37486 -1.25344 11.8034 TIMING: 8645000 CPU: 22740, 0.00263091/step Wall: 22740, 0.00263091/step, 0.990247 hours remaining, 211.089844 MB of memory in use. ENERGY: 8645000 649.4007 1894.5596 1823.1053 105.5113 -212939.8409 17999.7977 0.0000 0.0000 34434.6968 -156032.7695 298.1038 -190467.4663 -155936.6741 298.1140 -201.1588 -173.9469 562033.7545 -2.8324 -2.8271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8645000 PRESSURE: 8646000 195.321 159.051 -73.9428 159.051 114.433 -70.6775 -73.9441 -70.6776 172.942 GPRESSURE: 8646000 268.223 178.005 12.4304 115.335 161.865 -83.5775 -167.788 -108.511 163.189 PRESSAVG: 8646000 -8.38674 29.4837 -48.5645 29.4837 -25.8963 -22.133 -48.5645 -22.133 34.9144 GPRESSAVG: 8646000 -8.52776 29.1392 -48.9122 29.5229 -25.6301 -21.8452 -48.3016 -21.8072 34.7555 TIMING: 8646000 CPU: 22742.6, 0.00260372/step Wall: 22742.6, 0.00260372/step, 0.979289 hours remaining, 211.132812 MB of memory in use. ENERGY: 8646000 623.4139 1909.1498 1851.6455 108.3327 -213405.2983 18429.6863 0.0000 0.0000 34524.8359 -155958.2342 298.8842 -190483.0701 -155867.6763 298.4924 160.8987 197.7589 560614.6857 0.2105 0.1992 PRESSURE: 8647000 -189.212 30.8185 -21.4235 30.8181 -67.676 -13.4504 -21.4236 -13.4493 -202.715 GPRESSURE: 8647000 -158.253 12.8693 -42.2249 27.3126 -31.8776 -19.529 36.6058 -33.2634 -157.909 PRESSAVG: 8647000 27.5449 3.96851 -39.0488 3.96847 -33.587 -20.1594 -39.0487 -20.1594 14.4262 GPRESSAVG: 8647000 27.5364 3.89579 -39.0448 4.21917 -33.8153 -20.4785 -38.8825 -20.4105 14.7327 TIMING: 8647000 CPU: 22745.2, 0.00259007/step Wall: 22745.2, 0.00259007/step, 0.973434 hours remaining, 211.132812 MB of memory in use. ENERGY: 8647000 646.7069 1947.6900 1828.9289 114.2614 -213059.6197 18161.5865 0.0000 0.0000 34445.5431 -155914.9029 298.1977 -190360.4460 -155818.7723 298.7268 -153.2008 -116.0130 563411.5602 2.7947 2.8179 PRESSURE: 8648000 73.4848 -33.7177 141.836 -33.7171 -89.5467 -43.3861 141.837 -43.3866 18.3063 GPRESSURE: 8648000 132.011 -70.082 33.2587 -77.5608 -43.5269 17.1361 99.2306 -36.6638 14.8379 PRESSAVG: 8648000 20.0941 32.1171 27.8557 32.1171 -12.0176 -3.88695 27.8557 -3.88693 7.24129 GPRESSAVG: 8648000 19.9802 32.0667 28.1986 31.8724 -11.758 -3.76369 27.2095 -3.95377 7.06766 TIMING: 8648000 CPU: 22747.8, 0.00259517/step Wall: 22747.8, 0.00259517/step, 0.974631 hours remaining, 211.132812 MB of memory in use. ENERGY: 8648000 639.8835 1892.5691 1835.3301 110.1866 -213121.6787 18244.5725 0.0000 0.0000 34455.9255 -155943.2113 298.2876 -190399.1369 -155846.5729 298.6357 0.7481 34.4406 561252.4150 5.1059 5.0966 LDB: ============= START OF LOAD BALANCING ============== 22752 LDB: ============== END OF LOAD BALANCING =============== 22752 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22752 LDB: ============= START OF LOAD BALANCING ============== 22752.2 LDB: Largest compute 5798 load 0.022465 is 18.7% of average load 0.120300 LDB: Average compute 0.001359 is 1.1% of average load 0.120300 LDB: TIME 22752.2 LOAD: AVG 0.1203 MAX 0.170961 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.879 MB LDB: TIME 22752.2 LOAD: AVG 0.1203 MAX 0.170961 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.082 MB LDB: TIME 22752.2 LOAD: AVG 0.1203 MAX 0.170961 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.082 MB LDB: ============== END OF LOAD BALANCING =============== 22752.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22752.2 PRESSURE: 8649000 127.791 -59.6757 -65.7998 -59.6759 164.396 -43.3546 -65.7986 -43.3532 133.88 GPRESSURE: 8649000 173.574 -66.0737 -84.8454 -29.8569 170.644 18.5862 -39.6246 -131.028 184.283 PRESSAVG: 8649000 -4.06929 2.13479 16.0061 2.13479 -40.9202 2.67803 16.0061 2.67804 52.5488 GPRESSAVG: 8649000 -3.92669 1.70038 16.0854 2.22528 -40.96 2.30062 16.5637 2.79385 52.433 TIMING: 8649000 CPU: 22750.4, 0.00261194/step Wall: 22750.4, 0.00261194/step, 0.980204 hours remaining, 210.746094 MB of memory in use. ENERGY: 8649000 619.0527 1855.5385 1832.9100 113.8703 -212924.8857 18407.5854 0.0000 0.0000 34376.9815 -155718.9474 297.6042 -190095.9289 -155627.8695 298.7799 142.0224 176.1668 562515.6286 2.5197 2.5154 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8650000 WRITING COORDINATES TO RESTART FILE AT STEP 8650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8650000 169.884 -14.6895 -84.2357 -14.6902 7.95571 11.852 -84.2351 11.8517 -366.521 GPRESSURE: 8650000 208.583 -5.98589 -25.8757 -13.4371 -16.5421 -36.3377 -123.664 45.9072 -289.511 PRESSAVG: 8650000 11.7966 -6.20362 32.4222 -6.20361 -16.5338 20.8505 32.4222 20.8505 -5.92775 GPRESSAVG: 8650000 11.8691 -5.7913 32.6883 -6.40046 -16.6053 20.6905 32.1313 21.2482 -5.67907 TIMING: 8650000 CPU: 22753.1, 0.00265703/step Wall: 22753.1, 0.00265703/step, 0.996385 hours remaining, 210.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8650000 623.7955 1868.4041 1834.4879 128.2398 -212671.4291 17958.6611 0.0000 0.0000 34566.7178 -155691.1228 299.2467 -190257.8406 -155601.7502 299.0661 -62.8936 -32.4900 561439.5824 -3.5550 -3.4718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8650000 PRESSURE: 8651000 -84.2123 -23.4763 1.79601 -23.4768 92.4175 37.8296 1.7967 37.8294 12.9698 GPRESSURE: 8651000 -52.8247 -27.5439 36.4315 -16.7643 117.303 15.5441 -6.65597 154.84 53.8101 PRESSAVG: 8651000 -19.8022 -20.4075 33.6212 -20.4074 11.8961 6.2322 33.6212 6.2322 25.2449 GPRESSAVG: 8651000 -19.8045 -20.6967 32.8688 -20.2429 12.171 6.27669 34.1602 5.9206 24.7342 TIMING: 8651000 CPU: 22755.7, 0.00259606/step Wall: 22755.7, 0.00259606/step, 0.972802 hours remaining, 210.871094 MB of memory in use. ENERGY: 8651000 619.1327 1900.0703 1848.8506 114.1094 -212778.9056 17978.8103 0.0000 0.0000 34454.7586 -155863.1738 298.2775 -190317.9325 -155773.2452 299.0873 7.0583 39.4295 560268.1230 5.7796 5.7003 PRESSURE: 8652000 -49.1062 75.7666 -110.935 75.7655 4.59447 -160.504 -110.934 -160.504 -141.363 GPRESSURE: 8652000 -14.1494 -13.1856 -61.7484 102.551 20.2803 -160.426 -150.135 -107.872 -105.776 PRESSAVG: 8652000 -15.9358 35.6 7.20334 35.6 10.5973 -50.1711 7.20335 -50.1711 38.5356 GPRESSAVG: 8652000 -16.0514 35.4531 7.36367 35.4267 10.6689 -49.8613 6.56798 -49.8546 38.8136 TIMING: 8652000 CPU: 22758.3, 0.00258528/step Wall: 22758.3, 0.00258528/step, 0.968044 hours remaining, 210.871094 MB of memory in use. ENERGY: 8652000 654.0672 1865.9594 1857.0457 104.6070 -212723.4750 18097.6647 0.0000 0.0000 34498.6386 -155645.4924 298.6574 -190144.1310 -155549.2694 299.2137 -61.9582 -33.2149 562384.9032 11.0657 11.1437 LDB: ============= START OF LOAD BALANCING ============== 22762.4 LDB: ============== END OF LOAD BALANCING =============== 22762.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22762.4 LDB: ============= START OF LOAD BALANCING ============== 22762.7 LDB: Largest compute 5798 load 0.021851 is 18.2% of average load 0.120375 LDB: Average compute 0.001361 is 1.1% of average load 0.120375 LDB: TIME 22762.7 LOAD: AVG 0.120375 MAX 0.167208 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 22762.7 LOAD: AVG 0.120375 MAX 0.167208 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: TIME 22762.7 LOAD: AVG 0.120375 MAX 0.167208 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22762.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22762.7 PRESSURE: 8653000 -338.073 99.7924 15.2446 99.7923 -207.253 -137.851 15.2447 -137.851 -159.295 GPRESSURE: 8653000 -302.306 127.226 83.0013 62.0614 -174.756 -100.106 19.4186 -118.524 -130.604 PRESSAVG: 8653000 -20.4524 14.4674 2.14018 14.4674 -3.90254 8.85052 2.1402 8.85053 27.7643 GPRESSAVG: 8653000 -20.2082 14.4544 1.77571 14.5407 -4.05139 8.99002 2.40177 8.85258 27.7831 TIMING: 8653000 CPU: 22760.9, 0.00260935/step Wall: 22760.9, 0.00260935/step, 0.976331 hours remaining, 210.253906 MB of memory in use. ENERGY: 8653000 660.2157 1841.7775 1836.8137 109.1993 -212270.9844 17860.9755 0.0000 0.0000 34672.1830 -155289.8197 300.1598 -189962.0027 -155196.2955 299.9757 -234.8736 -202.5555 564134.2810 1.1365 1.1745 PRESSURE: 8654000 -210.425 -56.7852 -16.7469 -56.784 70.1302 -100.472 -16.7474 -100.473 -271.82 GPRESSURE: 8654000 -195.919 -11.763 -12.4918 -119.238 136.121 -61.5748 -63.4591 -114.581 -261.375 PRESSAVG: 8654000 -15.7901 -5.17084 27.0071 -5.17087 -21.0326 23.7778 27.0071 23.7778 42.7926 GPRESSAVG: 8654000 -15.9889 -4.86691 27.539 -5.23016 -20.8453 23.5467 26.7028 23.9006 43.0332 TIMING: 8654000 CPU: 22763.5, 0.0025937/step Wall: 22763.5, 0.0025937/step, 0.969757 hours remaining, 210.253906 MB of memory in use. ENERGY: 8654000 626.5802 1899.3706 1831.8564 94.6874 -212443.7895 17861.7075 0.0000 0.0000 34664.7294 -155464.8581 300.0952 -190129.5875 -155362.0239 300.2087 -137.3718 -107.0575 563613.1033 1.9899 2.0663 PRESSURE: 8655000 159.931 11.3853 -68.9619 11.3844 -2.14405 -5.19708 -68.9618 -5.19579 -78.0344 GPRESSURE: 8655000 184.093 37.8624 -105.737 46.6789 22.2174 -28.19 -114.742 -29.5648 -33.8717 PRESSAVG: 8655000 54.6804 35.8681 -11.177 35.8681 -20.4511 -5.3411 -11.177 -5.34111 -45.716 GPRESSAVG: 8655000 54.6942 35.6434 -11.1401 36.0643 -20.5785 -5.16746 -11.1783 -5.70195 -45.4216 TIMING: 8655000 CPU: 22766.1, 0.00259598/step Wall: 22766.1, 0.00259598/step, 0.969888 hours remaining, 210.253906 MB of memory in use. ENERGY: 8655000 623.9187 1873.3776 1799.8018 105.9492 -212729.4706 18150.0900 0.0000 0.0000 34449.0532 -155727.2801 298.2281 -190176.3333 -155625.2352 299.2197 26.5841 57.4795 561618.5360 -3.8289 -3.7686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8655000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8655000 WRITING COORDINATES TO RESTART FILE AT STEP 8655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8656000 -313.781 23.251 -29.5564 23.2521 -239.317 -6.31274 -29.5567 -6.31395 -106.377 GPRESSURE: 8656000 -220.513 2.986 -57.3935 -60.8791 -207.38 33.7746 -19.3708 -17.0402 -145.714 PRESSAVG: 8656000 19.6782 16.8097 4.8465 16.8097 -18.5567 -6.16969 4.84649 -6.16968 -16.1632 GPRESSAVG: 8656000 20.1508 16.7902 4.88336 16.4179 -18.419 -6.38877 4.45641 -5.66878 -16.5855 TIMING: 8656000 CPU: 22768.7, 0.00263515/step Wall: 22768.7, 0.00263515/step, 0.983789 hours remaining, 210.378906 MB of memory in use. ENERGY: 8656000 661.0007 1838.4138 1830.6262 88.9253 -212270.1388 17693.5275 0.0000 0.0000 34372.3280 -155785.3173 297.5639 -190157.6453 -155690.6796 298.7098 -219.8251 -191.2023 563019.2683 -5.0139 -4.9512 LDB: ============= START OF LOAD BALANCING ============== 22772.8 LDB: ============== END OF LOAD BALANCING =============== 22772.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22772.8 LDB: ============= START OF LOAD BALANCING ============== 22773.1 LDB: Largest compute 5796 load 0.021907 is 18.2% of average load 0.120300 LDB: Average compute 0.001354 is 1.1% of average load 0.120300 LDB: TIME 22773.1 LOAD: AVG 0.1203 MAX 0.172234 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.426 MB LDB: TIME 22773.1 LOAD: AVG 0.1203 MAX 0.172234 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: TIME 22773.1 LOAD: AVG 0.1203 MAX 0.172234 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: ============== END OF LOAD BALANCING =============== 22773.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22773.1 PRESSURE: 8657000 -47.5852 44.845 8.70469 44.8453 259.923 -116.812 8.70519 -116.813 -105.944 GPRESSURE: 8657000 8.45896 67.7216 26.8321 0.732223 241.561 -66.8307 73.1665 -52.5902 -48.8149 PRESSAVG: 8657000 -19.8287 1.96289 19.3906 1.96288 30.0907 -0.939443 19.3906 -0.939458 -3.06517 GPRESSAVG: 8657000 -20.2397 1.86141 19.0645 2.3901 30.038 -0.507526 19.6727 -1.37429 -2.6343 TIMING: 8657000 CPU: 22771.3, 0.00260547/step Wall: 22771.3, 0.00260547/step, 0.971986 hours remaining, 211.785156 MB of memory in use. ENERGY: 8657000 604.6289 1873.5055 1849.1822 97.4358 -213221.7951 18150.4690 0.0000 0.0000 34813.9592 -155832.6145 301.3871 -190646.5737 -155740.4853 298.9707 35.4644 67.0684 561206.3222 2.3989 2.3880 PRESSURE: 8658000 -234.376 -140.44 120.898 -140.44 -27.8371 -64.6734 120.899 -64.6718 -35.6333 GPRESSURE: 8658000 -232.044 -118.87 127.11 -155.786 50.3153 -46.7594 112.753 6.19761 -27.2168 PRESSAVG: 8658000 24.6265 -12.5311 23.2354 -12.5311 4.287 -17.3978 23.2354 -17.3978 -18.6171 GPRESSAVG: 8658000 24.5819 -11.7154 23.2363 -12.6406 4.26775 -17.8315 23.287 -17.2016 -19.0236 TIMING: 8658000 CPU: 22773.9, 0.00259156/step Wall: 22773.9, 0.00259156/step, 0.966075 hours remaining, 211.988281 MB of memory in use. ENERGY: 8658000 612.4910 1894.4698 1847.9352 106.6643 -213120.9840 18161.4586 0.0000 0.0000 34400.2015 -156097.7635 297.8052 -190497.9651 -156010.9673 299.0754 -99.2823 -69.6486 561448.6057 3.4321 3.2753 PRESSURE: 8659000 -301.125 -89.7922 -21.0965 -89.7925 11.2369 37.2249 -21.0961 37.2253 -182.067 GPRESSURE: 8659000 -282.934 -73.4412 40.3528 -128.833 74.501 21.3542 -64.2363 68.891 -165.342 PRESSAVG: 8659000 -16.2277 -24.7459 -30.227 -24.7459 43.9807 -2.52108 -30.227 -2.52104 -28.6513 GPRESSAVG: 8659000 -16.0064 -25.3747 -30.1414 -24.5964 43.7198 -2.34979 -30.5008 -2.57297 -28.6884 TIMING: 8659000 CPU: 22776.5, 0.00259591/step Wall: 22776.5, 0.00259591/step, 0.966977 hours remaining, 211.988281 MB of memory in use. ENERGY: 8659000 631.0694 1852.8625 1851.5029 117.2219 -213222.9297 18200.7303 0.0000 0.0000 34481.3002 -156088.2426 298.5073 -190569.5428 -155991.0944 298.1664 -157.3182 -124.5918 561617.9716 -0.2994 -0.3250 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8660000 WRITING COORDINATES TO RESTART FILE AT STEP 8660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8660000 -202.014 125.831 2.58255 125.831 -159.709 11.3425 2.58374 11.3415 -14.8285 GPRESSURE: 8660000 -216.528 123.927 56.3067 114.737 -128.111 64.4672 37.8811 -41.244 57.0958 PRESSAVG: 8660000 10.998 -25.8907 -43.2636 -25.8907 14.1346 -31.1486 -43.2636 -31.1486 -10.3439 GPRESSAVG: 8660000 10.7261 -26.0908 -43.1801 -25.5818 14.3589 -31.1985 -42.769 -30.953 -10.1414 TIMING: 8660000 CPU: 22779.1, 0.00262178/step Wall: 22779.1, 0.00262178/step, 0.975886 hours remaining, 212.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8660000 671.1833 1886.7201 1835.4871 111.6181 -213106.1950 18073.1892 0.0000 0.0000 34302.4279 -156225.5693 296.9588 -190527.9972 -156135.9254 298.0637 -125.5172 -95.8477 562345.2789 4.9296 4.9812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8660000 LDB: ============= START OF LOAD BALANCING ============== 22783.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22783.3 LDB: =============== DONE WITH MIGRATION ================ 22783.3 LDB: ============= START OF LOAD BALANCING ============== 22783.5 LDB: Largest compute 5797 load 0.022260 is 18.5% of average load 0.120308 LDB: Average compute 0.001357 is 1.1% of average load 0.120308 LDB: TIME 22783.5 LOAD: AVG 0.120308 MAX 0.168757 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 22783.5 LOAD: AVG 0.120308 MAX 0.168757 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 22783.5 LOAD: AVG 0.120308 MAX 0.168757 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 22783.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22783.5 PRESSURE: 8661000 -0.389918 -69.4921 -37.3626 -69.4924 -91.8807 -103.015 -37.362 -103.016 -134.106 GPRESSURE: 8661000 53.1105 -7.78019 -72.7913 -21.6865 -63.185 -102.217 -79.3355 -54.4115 -107.941 PRESSAVG: 8661000 31.3434 -17.7071 21.7199 -17.7071 15.428 24.1288 21.72 24.1288 -46.7664 GPRESSAVG: 8661000 31.7321 -17.6372 21.503 -18.0449 15.337 24.4043 21.534 24.057 -46.8454 TIMING: 8661000 CPU: 22781.7, 0.0026157/step Wall: 22781.7, 0.0026157/step, 0.972896 hours remaining, 210.535156 MB of memory in use. ENERGY: 8661000 638.7749 1900.7257 1842.2651 103.5759 -213223.2682 18194.8045 0.0000 0.0000 34242.6408 -156300.4814 296.4412 -190543.1222 -156206.0777 297.7602 -75.4587 -39.3385 561394.6166 0.0017 0.0746 PRESSURE: 8662000 -67.9391 69.318 102.984 69.3166 53.6963 14.4608 102.984 14.4607 -9.34449 GPRESSURE: 8662000 -45.2854 138.076 81.0997 24.3438 92.7682 -38.7188 174.452 66.3506 17.8618 PRESSAVG: 8662000 -11.1864 -15.5691 19.6836 -15.5691 -19.1139 18.805 19.6835 18.805 43.4336 GPRESSAVG: 8662000 -11.3437 -15.1357 19.9353 -15.6567 -19.1304 18.3185 19.1817 18.8713 43.537 TIMING: 8662000 CPU: 22784.3, 0.00259282/step Wall: 22784.3, 0.00259282/step, 0.963663 hours remaining, 210.792969 MB of memory in use. ENERGY: 8662000 644.3242 1935.7605 1831.0848 104.4385 -212917.9131 18159.9893 0.0000 0.0000 34541.0293 -155701.2865 299.0243 -190242.3157 -155605.3570 298.6937 -7.8624 21.7815 561761.0654 4.3778 4.3543 PRESSURE: 8663000 160.37 -82.0606 -112.957 -82.0603 83.2576 121.252 -112.957 121.252 -128.464 GPRESSURE: 8663000 163.418 -79.4888 -65.4398 -82.3371 92.251 117.573 -112.312 152.111 -41.4109 PRESSAVG: 8663000 18.041 0.705838 -23.6774 0.705862 -35.9467 -0.31402 -23.6774 -0.31403 30.2588 GPRESSAVG: 8663000 18.0719 1.07973 -23.465 0.498766 -35.7538 -0.326548 -23.2792 -0.0517069 30.3307 TIMING: 8663000 CPU: 22786.9, 0.00258638/step Wall: 22786.9, 0.00258638/step, 0.960552 hours remaining, 210.792969 MB of memory in use. ENERGY: 8663000 643.0549 1919.0042 1882.1610 107.0792 -213318.8538 18215.6970 0.0000 0.0000 34434.5651 -156117.2924 298.1027 -190551.8575 -156023.4377 298.6809 38.3880 71.4195 560602.6175 4.1177 4.2163 PRESSURE: 8664000 -413.864 -4.05333 10.5031 -4.05332 -39.3905 -18.0434 10.5035 -18.0433 124.407 GPRESSURE: 8664000 -412.454 31.6866 -103.188 66.6997 -0.626676 -112.978 72.9869 28.1205 167.035 PRESSAVG: 8664000 -0.029177 10.5193 -19.0672 10.5193 -27.0776 -40.1558 -19.0672 -40.1557 23.6841 GPRESSAVG: 8664000 0.304186 10.0832 -19.6013 10.8422 -27.3017 -40.3757 -19.4478 -40.3511 23.6291 TIMING: 8664000 CPU: 22789.5, 0.00260147/step Wall: 22789.5, 0.00260147/step, 0.965434 hours remaining, 210.792969 MB of memory in use. ENERGY: 8664000 660.5377 1920.4921 1839.8661 122.6423 -213381.7556 18280.4435 0.0000 0.0000 34579.6633 -155978.1106 299.3588 -190557.7739 -155884.7795 298.5502 -109.6156 -82.0151 561994.5591 -1.1409 -1.1228 LDB: ============= START OF LOAD BALANCING ============== 22793.7 LDB: ============== END OF LOAD BALANCING =============== 22793.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22793.7 LDB: ============= START OF LOAD BALANCING ============== 22793.9 LDB: Largest compute 5798 load 0.022275 is 18.5% of average load 0.120198 LDB: Average compute 0.001358 is 1.1% of average load 0.120198 LDB: TIME 22793.9 LOAD: AVG 0.120198 MAX 0.168823 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.266 MB LDB: TIME 22793.9 LOAD: AVG 0.120198 MAX 0.168823 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.34 MB LDB: TIME 22793.9 LOAD: AVG 0.120198 MAX 0.168823 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22793.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22793.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8665000 WRITING COORDINATES TO RESTART FILE AT STEP 8665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8665000 97.8228 78.4446 94.3672 78.4455 123.942 -112.473 94.3673 -112.473 11.3648 GPRESSURE: 8665000 111.322 46.1669 55.4358 132.827 170.952 -78.9495 60.2457 23.257 69.9397 PRESSAVG: 8665000 -25.9041 7.78496 6.67909 7.78497 29.4902 -15.2312 6.6791 -15.2312 -3.25518 GPRESSAVG: 8665000 -26.2219 7.89259 6.92901 7.42045 29.8715 -14.6738 6.68143 -15.5671 -3.31958 TIMING: 8665000 CPU: 22792.2, 0.0026994/step Wall: 22792.2, 0.0026994/step, 1.00103 hours remaining, 211.480469 MB of memory in use. ENERGY: 8665000 665.1302 1947.9969 1840.2265 105.3561 -213455.8881 18401.1123 0.0000 0.0000 34475.4228 -156020.6433 298.4564 -190496.0661 -155930.2626 298.5887 77.7099 117.4044 560231.8214 0.1103 0.1100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8665000 PRESSURE: 8666000 -218.28 -6.2244 -69.3233 -6.22483 -130.605 -21.7479 -69.3231 -21.7479 -77.8786 GPRESSURE: 8666000 -183.689 -22.4232 -161.319 56.7724 -90.2987 -65.1246 -75.9129 15.9001 -63.0367 PRESSAVG: 8666000 -62.1628 -18.3246 -13.5365 -18.3247 47.8659 -10.8115 -13.5366 -10.8115 3.56573 GPRESSAVG: 8666000 -62.2341 -18.8207 -13.8587 -17.7347 47.697 -10.9787 -13.1945 -10.8852 3.90484 TIMING: 8666000 CPU: 22794.8, 0.002606/step Wall: 22794.8, 0.002606/step, 0.965667 hours remaining, 211.480469 MB of memory in use. ENERGY: 8666000 635.5752 1857.8924 1846.1896 110.1384 -212495.5713 17786.1662 0.0000 0.0000 34139.4045 -156120.2051 295.5474 -190259.6096 -156027.4588 298.5885 -142.2547 -112.3414 562129.9119 -3.5770 -3.5441 PRESSURE: 8667000 136.966 -30.9533 -173.007 -30.9537 -164.274 7.0989 -173.008 7.10098 -182.771 GPRESSURE: 8667000 155.894 -3.6147 -158.977 -44.1793 -108.839 -25.2915 -107.812 36.0402 -167.901 PRESSAVG: 8667000 -3.4251 -2.88204 -27.8301 -2.88199 21.7108 23.1659 -27.8301 23.1659 -33.7098 GPRESSAVG: 8667000 -3.58237 -2.93192 -27.6904 -2.95535 21.7566 22.5096 -27.9073 23.4666 -33.7706 TIMING: 8667000 CPU: 22797.4, 0.00259862/step Wall: 22797.4, 0.00259862/step, 0.962213 hours remaining, 211.480469 MB of memory in use. ENERGY: 8667000 635.4053 1892.0585 1866.9602 119.5049 -212803.4053 18159.2735 0.0000 0.0000 34374.5522 -155755.6509 297.5831 -190130.2030 -155660.9295 298.4097 -70.0262 -40.2821 561964.6286 -5.1414 -5.1988 PRESSURE: 8668000 3.03557 -25.75 -17.0819 -25.7495 -96.1579 39.675 -17.0814 39.6748 26.7745 GPRESSURE: 8668000 76.6144 -71.5163 43.5416 -28.6852 -106.402 13.6343 -60.88 47.4859 72.8926 PRESSAVG: 8668000 30.4535 -17.1482 -9.99856 -17.1482 -38.1297 -8.62997 -9.99855 -8.62999 18.189 GPRESSAVG: 8668000 30.5722 -17.0888 -9.45879 -17.2181 -38.3286 -8.21172 -10.5289 -8.61235 18.1224 TIMING: 8668000 CPU: 22800, 0.00259649/step Wall: 22800, 0.00259649/step, 0.960701 hours remaining, 211.480469 MB of memory in use. ENERGY: 8668000 627.1236 1857.9522 1836.7533 99.9332 -212877.7848 18182.6660 0.0000 0.0000 34783.8073 -155489.5492 301.1261 -190273.3565 -155390.8039 300.3683 -22.1160 14.3682 561237.7004 3.5043 3.4553 LDB: ============= START OF LOAD BALANCING ============== 22804.1 LDB: ============== END OF LOAD BALANCING =============== 22804.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22804.1 LDB: ============= START OF LOAD BALANCING ============== 22804.4 LDB: Largest compute 5798 load 0.022852 is 19.0% of average load 0.120280 LDB: Average compute 0.001361 is 1.1% of average load 0.120280 LDB: TIME 22804.4 LOAD: AVG 0.12028 MAX 0.16849 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 22804.4 LOAD: AVG 0.12028 MAX 0.16849 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: TIME 22804.4 LOAD: AVG 0.12028 MAX 0.16849 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: ============== END OF LOAD BALANCING =============== 22804.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22804.4 PRESSURE: 8669000 -49.3387 -30.2641 -46.4015 -30.2632 12.2608 106.889 -46.4003 106.89 -171.56 GPRESSURE: 8669000 -54.9994 -6.82429 -31.4794 -4.25896 49.7857 142.192 -12.5572 85.1144 -106.006 PRESSAVG: 8669000 22.1425 -1.54935 13.4087 -1.5494 -7.22054 8.02795 13.4087 8.02795 0.841485 GPRESSAVG: 8669000 21.7542 -1.70866 13.4987 -1.45514 -7.15525 8.33155 13.6475 7.67738 1.06882 TIMING: 8669000 CPU: 22802.6, 0.00261732/step Wall: 22802.6, 0.00261732/step, 0.967683 hours remaining, 212.171875 MB of memory in use. ENERGY: 8669000 636.5709 1849.7757 1863.6497 99.6942 -212879.5957 18073.4542 0.0000 0.0000 34708.7897 -155647.6614 300.4767 -190356.4510 -155549.4275 300.1037 -69.5458 -37.0731 562684.7724 5.2545 5.2226 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8670000 WRITING COORDINATES TO RESTART FILE AT STEP 8670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8670000 -122.813 -9.2035 40.4603 -9.2027 219.802 -28.3851 40.4604 -28.3856 53.8862 GPRESSURE: 8670000 -69.7065 -59.8017 -12.2986 -52.4629 238.325 -101.93 87.9193 82.6932 82.5064 PRESSAVG: 8670000 -27.2575 9.25678 5.59488 9.25677 11.275 19.0627 5.59489 19.0628 1.30171 GPRESSAVG: 8670000 -27.1435 9.44063 5.92473 9.17462 11.2524 19.2733 5.90364 19.1649 1.17636 TIMING: 8670000 CPU: 22805.3, 0.00263356/step Wall: 22805.3, 0.00263356/step, 0.972953 hours remaining, 212.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8670000 648.6117 1911.6484 1843.8378 111.5026 -213168.6840 18217.7009 0.0000 0.0000 34528.3193 -155907.0633 298.9143 -190435.3827 -155815.6520 298.7135 50.2915 83.7082 561021.7604 -4.8936 -4.9049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8670000 PRESSURE: 8671000 -93.7733 -35.9221 -46.1323 -35.9216 131.264 -155.699 -46.1323 -155.699 -163.828 GPRESSURE: 8671000 -64.6344 16.2622 -93.7841 -134.44 167.579 -167.773 -52.6189 -209.555 -124.432 PRESSAVG: 8671000 8.19836 -1.39847 9.15901 -1.39844 -30.1555 -3.76763 9.15901 -3.76768 7.91499 GPRESSAVG: 8671000 8.31294 -1.26627 8.70646 -1.20276 -30.3571 -4.00079 9.2042 -3.76142 8.0672 TIMING: 8671000 CPU: 22807.9, 0.00260146/step Wall: 22807.9, 0.00260146/step, 0.960373 hours remaining, 212.371094 MB of memory in use. ENERGY: 8671000 603.3163 1870.3938 1840.6226 108.3465 -212767.0569 18064.5516 0.0000 0.0000 34527.9584 -155751.8677 298.9112 -190279.8262 -155659.9245 299.0419 -42.1124 -7.1626 562242.3819 -4.6807 -4.6590 PRESSURE: 8672000 175.848 19.3926 -128.727 19.3918 10.8944 58.6703 -128.726 58.6695 -20.3621 GPRESSURE: 8672000 227.405 -24.6951 -136.473 85.8967 18.7609 91.7688 -128.193 1.96742 18.9253 PRESSAVG: 8672000 4.01289 -16.2933 -13.8734 -16.2933 -7.49613 13.7206 -13.8734 13.7206 9.40433 GPRESSAVG: 8672000 4.32701 -15.9703 -13.7703 -16.4777 -7.46923 13.683 -13.8014 13.6736 9.32488 TIMING: 8672000 CPU: 22810.5, 0.00259539/step Wall: 22810.5, 0.00259539/step, 0.95741 hours remaining, 212.371094 MB of memory in use. ENERGY: 8672000 617.0388 1845.8250 1848.0413 105.0681 -213227.3957 18485.9275 0.0000 0.0000 34378.8179 -155946.6771 297.6201 -190325.4950 -155854.7133 299.0447 55.4600 88.3636 562359.4651 1.9737 2.0609 LDB: ============= START OF LOAD BALANCING ============== 22814.6 LDB: ============== END OF LOAD BALANCING =============== 22814.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22814.6 LDB: ============= START OF LOAD BALANCING ============== 22814.9 LDB: Largest compute 5797 load 0.023150 is 19.2% of average load 0.120271 LDB: Average compute 0.001353 is 1.1% of average load 0.120271 LDB: TIME 22814.9 LOAD: AVG 0.120271 MAX 0.173307 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 22814.9 LOAD: AVG 0.120271 MAX 0.173307 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: TIME 22814.9 LOAD: AVG 0.120271 MAX 0.173307 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22814.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22814.9 PRESSURE: 8673000 120.087 6.83846 -197.986 6.83788 411.553 -127.291 -197.985 -127.291 -119.089 GPRESSURE: 8673000 103.958 -30.425 -193.798 -6.93073 459.002 -128.208 -291.563 -47.7114 -50.7712 PRESSAVG: 8673000 14.4217 3.52219 -13.4492 3.52224 -34.137 -6.18973 -13.4492 -6.18976 22.2594 GPRESSAVG: 8673000 14.1951 3.38312 -13.3117 3.23954 -33.9904 -6.18256 -14.0312 -5.38086 22.3149 TIMING: 8673000 CPU: 22813.1, 0.00261395/step Wall: 22813.1, 0.00261395/step, 0.96353 hours remaining, 210.625000 MB of memory in use. ENERGY: 8673000 628.6751 1847.5268 1840.7593 98.9854 -212917.4006 18388.9580 0.0000 0.0000 34470.3696 -155642.1264 298.4126 -190112.4960 -155551.6070 299.5208 137.5170 170.7296 561904.2645 0.8480 0.8399 PRESSURE: 8674000 -224.832 82.4142 11.4814 82.4134 -53.1461 -150.905 11.4806 -150.904 97.1372 GPRESSURE: 8674000 -142.698 122.371 -55.4242 123.008 -43.0901 -197.669 73.2184 -80.3726 96.0799 PRESSAVG: 8674000 27.6802 12.2694 -28.3407 12.2694 -24.2727 -23.2784 -28.3407 -23.2784 -3.54681 GPRESSAVG: 8674000 27.7433 11.7868 -28.6571 12.8369 -24.5063 -23.6452 -27.697 -23.6555 -3.46017 TIMING: 8674000 CPU: 22815.7, 0.00259641/step Wall: 22815.7, 0.00259641/step, 0.956344 hours remaining, 210.625000 MB of memory in use. ENERGY: 8674000 666.1190 1837.6189 1831.0981 123.0556 -212850.8691 18271.8842 0.0000 0.0000 34309.5041 -155811.5892 297.0200 -190121.0933 -155722.9740 299.2023 -60.2803 -29.9026 562322.9278 -0.0464 -0.0744 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8675000 WRITING COORDINATES TO RESTART FILE AT STEP 8675000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8675000 -147.106 -242.182 94.4739 -242.182 63.1442 116 94.4744 116 -83.8573 GPRESSURE: 8675000 -117.367 -226.116 68.98 -221.475 119.374 144.632 134.826 107.496 -68.4314 PRESSAVG: 8675000 2.18368 -26.5271 -8.92703 -26.5271 -4.71617 -21.891 -8.92706 -21.8909 8.58816 GPRESSAVG: 8675000 1.65495 -25.933 -8.3642 -26.4196 -4.41353 -21.6131 -9.29804 -22.1708 8.48159 TIMING: 8675000 CPU: 22818.3, 0.0026058/step Wall: 22818.3, 0.0026058/step, 0.959079 hours remaining, 210.625000 MB of memory in use. ENERGY: 8675000 676.6952 1903.6965 1870.5342 97.3248 -213147.3419 18235.6734 0.0000 0.0000 34640.7295 -155722.6883 299.8875 -190363.4178 -155629.9410 299.1748 -55.9398 -22.1415 561364.9302 2.0186 1.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8675000 WRITING VELOCITIES TO RESTART FILE AT STEP 8675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8676000 1.70591 -21.807 34.9355 -21.8073 -127.104 163.719 34.9345 163.72 -78.7178 GPRESSURE: 8676000 50.211 6.18449 -49.0049 -19.831 -94.2593 184.008 132.587 149.996 -60.0342 PRESSAVG: 8676000 -5.84873 -21.1482 -9.66819 -21.1482 2.792 -0.960874 -9.6682 -0.960906 8.79666 GPRESSAVG: 8676000 -5.9419 -21.162 -9.83614 -21.2434 2.56724 -1.24412 -9.60194 -0.819386 8.99328 TIMING: 8676000 CPU: 22820.9, 0.0026087/step Wall: 22820.9, 0.0026087/step, 0.959421 hours remaining, 210.824219 MB of memory in use. ENERGY: 8676000 642.9250 1850.1072 1845.5698 104.4851 -212580.6710 17992.9289 0.0000 0.0000 34418.7550 -155725.9000 297.9658 -190144.6550 -155628.5577 299.0532 -68.0385 -34.6942 561798.9024 1.9133 1.8729 LDB: ============= START OF LOAD BALANCING ============== 22825 LDB: ============== END OF LOAD BALANCING =============== 22825 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22825 LDB: ============= START OF LOAD BALANCING ============== 22825.3 LDB: Largest compute 5798 load 0.022723 is 18.9% of average load 0.120260 LDB: Average compute 0.001358 is 1.1% of average load 0.120260 LDB: TIME 22825.3 LOAD: AVG 0.12026 MAX 0.172074 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.137 MB LDB: TIME 22825.3 LOAD: AVG 0.12026 MAX 0.172074 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.141 MB LDB: TIME 22825.3 LOAD: AVG 0.12026 MAX 0.172074 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22825.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22825.3 PRESSURE: 8677000 -110.601 -41.7346 -146.76 -41.7342 -207.861 23.4969 -146.76 23.4979 118.837 GPRESSURE: 8677000 -97.1059 -30.7367 -155.351 2.37349 -183.198 20.0749 -174.089 -5.84203 184.653 PRESSAVG: 8677000 -22.9195 -3.57925 4.83224 -3.57924 9.85038 1.40352 4.83226 1.40357 17.0757 GPRESSAVG: 8677000 -22.9414 -3.86699 5.08994 -3.95393 9.88264 1.34569 4.58092 1.02557 17.0702 TIMING: 8677000 CPU: 22823.5, 0.00261634/step Wall: 22823.5, 0.00261634/step, 0.961506 hours remaining, 210.968750 MB of memory in use. ENERGY: 8677000 661.7408 1872.5463 1871.2383 121.1241 -212676.8988 18083.7966 0.0000 0.0000 34589.3385 -155477.1141 299.4426 -190066.4526 -155379.8979 299.3427 -66.5420 -31.8837 562255.4391 1.3355 1.3371 PRESSURE: 8678000 42.0727 -86.6052 -70.7043 -86.6044 123.803 109.7 -70.7042 109.7 43.9757 GPRESSURE: 8678000 59.7377 -56.0339 -15.4788 -67.0293 194.213 61.5342 -70.4644 98.7728 50.0443 PRESSAVG: 8678000 -8.19562 14.6975 13.2981 14.6975 29.1978 -19.7874 13.2981 -19.7873 -12.5288 GPRESSAVG: 8678000 -8.1408 14.6577 12.7529 15.0893 29.2795 -20.0894 13.544 -19.5185 -12.7291 TIMING: 8678000 CPU: 22826.1, 0.00260644/step Wall: 22826.1, 0.00260644/step, 0.957143 hours remaining, 210.968750 MB of memory in use. ENERGY: 8678000 619.8412 1888.6106 1836.8741 102.3224 -213042.4853 18291.6481 0.0000 0.0000 34321.6123 -155981.5764 297.1248 -190303.1888 -155896.4389 299.2704 69.9505 101.3318 561773.2159 2.8245 2.8032 PRESSURE: 8679000 -76.7231 107.286 -29.2519 107.287 133.181 -83.3745 -29.2521 -83.375 -78.0654 GPRESSURE: 8679000 -55.3883 211.309 14.1355 27.5377 177.789 -51.5885 -114.412 -175.239 -57.1483 PRESSAVG: 8679000 -21.7087 20.2601 -20.029 20.2602 14.3371 20.5685 -20.029 20.5685 22.1574 GPRESSAVG: 8679000 -21.9044 20.5145 -19.3322 19.826 14.5532 20.7104 -20.5599 20.3486 22.2628 TIMING: 8679000 CPU: 22828.7, 0.00259922/step Wall: 22828.7, 0.00259922/step, 0.953769 hours remaining, 210.968750 MB of memory in use. ENERGY: 8679000 649.8827 1856.2323 1866.5862 109.5390 -213152.9468 18258.0952 0.0000 0.0000 34532.3330 -155880.2783 298.9491 -190412.6114 -155788.5408 299.0499 -7.2026 21.7507 562759.8803 4.9286 4.9705 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8680000 WRITING COORDINATES TO RESTART FILE AT STEP 8680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8680000 57.2159 69.424 46.5031 69.4239 158.316 -30.8536 46.5029 -30.8559 -12.8118 GPRESSURE: 8680000 109.714 115.502 39.939 -0.89451 224.244 -67.4734 77.3871 -67.5204 -16.1211 PRESSAVG: 8680000 22.4255 38.4354 0.777467 38.4354 34.5748 -15.9949 0.777442 -15.9949 -26.0394 GPRESSAVG: 8680000 22.579 38.3241 0.707043 38.0137 34.5522 -16.5466 1.29196 -15.7236 -26.0676 TIMING: 8680000 CPU: 22831.4, 0.00266286/step Wall: 22831.4, 0.00266286/step, 0.976383 hours remaining, 211.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8680000 662.6987 1830.5145 1853.8485 105.2555 -213243.1858 18290.5243 0.0000 0.0000 34570.8932 -155929.4511 299.2829 -190500.3443 -155827.2628 298.4170 67.5734 105.9454 561688.7425 10.3203 10.3545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8680000 LDB: ============= START OF LOAD BALANCING ============== 22835.5 LDB: ============== END OF LOAD BALANCING =============== 22835.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22835.5 LDB: ============= START OF LOAD BALANCING ============== 22835.8 LDB: Largest compute 5797 load 0.022768 is 18.9% of average load 0.120344 LDB: Average compute 0.001351 is 1.1% of average load 0.120344 LDB: TIME 22835.8 LOAD: AVG 0.120344 MAX 0.168033 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 22835.8 LOAD: AVG 0.120344 MAX 0.168033 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 22835.8 LOAD: AVG 0.120344 MAX 0.168033 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22835.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22835.8 PRESSURE: 8681000 -97.1053 166.28 122.707 166.28 -98.8741 -17.0134 122.708 -17.0138 32.9593 GPRESSURE: 8681000 -22.292 123.594 161.218 147.848 -68.7594 -12.1501 91.9481 -94.2956 35.7833 PRESSAVG: 8681000 -3.24387 23.7504 13.2965 23.7504 30.6749 2.68778 13.2965 2.68774 -25.3201 GPRESSAVG: 8681000 -3.48712 23.5671 12.8334 23.9641 30.8915 3.08229 13.2851 2.68804 -25.2378 TIMING: 8681000 CPU: 22834, 0.0026174/step Wall: 22834, 0.0026174/step, 0.958985 hours remaining, 210.765625 MB of memory in use. ENERGY: 8681000 624.4166 1887.5901 1848.0742 119.6411 -213026.8360 18191.5258 0.0000 0.0000 34442.0030 -155913.5851 298.1671 -190355.5882 -155822.8888 298.7848 -54.3400 -18.4227 562590.2674 0.7037 0.7222 PRESSURE: 8682000 124.824 -47.8562 39.9692 -47.8551 21.1073 -19.7207 39.9684 -19.72 -18.3006 GPRESSURE: 8682000 188.992 11.0931 69.3514 -33.9909 70.3021 -38.9017 0.279503 -13.1531 -37.3753 PRESSAVG: 8682000 -14.1588 31.3611 -20.2661 31.3611 18.5445 23.0107 -20.2661 23.0107 6.32541 GPRESSAVG: 8682000 -14.1599 31.2006 -20.2073 31.8086 18.6699 23.1314 -20.1804 23.069 6.16959 TIMING: 8682000 CPU: 22836.6, 0.00260252/step Wall: 22836.6, 0.00260252/step, 0.952811 hours remaining, 210.765625 MB of memory in use. ENERGY: 8682000 602.7878 1813.8231 1811.2346 109.3822 -213605.4201 18424.2221 0.0000 0.0000 34350.3233 -156493.6470 297.3734 -190843.9702 -156402.0329 297.6959 42.5436 73.9728 562036.3859 3.5704 3.5598 PRESSURE: 8683000 200.479 31.1106 155.803 31.1116 -38.3567 71.0683 155.803 71.0685 20.2872 GPRESSURE: 8683000 205.547 -75.5152 159.449 80.7529 39.2424 20.0351 192.469 54.9257 47.6203 PRESSAVG: 8683000 42.7106 -25.1201 2.76752 -25.12 -48.2244 -4.18512 2.76752 -4.18514 32.5158 GPRESSAVG: 8683000 42.7804 -25.3323 2.81166 -25.1946 -48.0327 -4.20589 2.92004 -4.20833 32.3625 TIMING: 8683000 CPU: 22839.2, 0.00260152/step Wall: 22839.2, 0.00260152/step, 0.951724 hours remaining, 210.765625 MB of memory in use. ENERGY: 8683000 637.5911 1899.1264 1838.5307 101.1435 -213691.8500 18537.6766 0.0000 0.0000 34737.3279 -155940.4538 300.7237 -190677.7817 -155839.6835 297.9331 60.8032 97.4700 560155.9149 9.0007 9.0368 PRESSURE: 8684000 -287.976 -196.117 -107.933 -196.118 102.425 -45.7513 -107.933 -45.7509 -46.9092 GPRESSURE: 8684000 -242.574 -227.88 -60.4914 -115.705 113.004 -46.515 -103.915 52.6134 -9.67245 PRESSAVG: 8684000 15.9775 -25.4081 -1.75952 -25.4081 -27.588 -0.638531 -1.75953 -0.638567 18.4663 GPRESSAVG: 8684000 16.0713 -25.0003 -1.93043 -25.9238 -27.7464 -0.0953569 -1.97497 -1.37449 18.7462 TIMING: 8684000 CPU: 22841.8, 0.00260546/step Wall: 22841.8, 0.00260546/step, 0.952442 hours remaining, 210.968750 MB of memory in use. ENERGY: 8684000 632.4701 1840.9699 1852.8108 105.4639 -213106.2148 18109.5956 0.0000 0.0000 34480.0764 -156084.8281 298.4967 -190564.9045 -155995.0281 298.2111 -77.4868 -46.4143 563428.9792 2.2853 2.3570 LDB: ============= START OF LOAD BALANCING ============== 22845.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22845.9 LDB: =============== DONE WITH MIGRATION ================ 22845.9 LDB: ============= START OF LOAD BALANCING ============== 22846.2 LDB: Largest compute 5797 load 0.022417 is 18.6% of average load 0.120379 LDB: Average compute 0.001353 is 1.1% of average load 0.120379 LDB: TIME 22846.2 LOAD: AVG 0.120379 MAX 0.168572 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 22846.2 LOAD: AVG 0.120379 MAX 0.168572 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 22846.2 LOAD: AVG 0.120379 MAX 0.168572 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: ============== END OF LOAD BALANCING =============== 22846.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22846.2 PRESSURE: 8685000 -79.6255 53.5899 121.398 53.5897 -214.922 57.3908 121.398 57.39 -127.598 GPRESSURE: 8685000 -97.968 -16.3156 111.694 174.134 -145.042 177.521 171.145 -28.239 -76.2202 PRESSAVG: 8685000 -6.66012 10.4354 17.638 10.4354 20.6091 19.6929 17.638 19.6929 -27.236 GPRESSAVG: 8685000 -6.74496 10.4187 17.6457 10.3871 20.8754 19.0624 17.9573 20.1251 -27.3906 TIMING: 8685000 CPU: 22844.4, 0.00261501/step Wall: 22844.4, 0.00261501/step, 0.955205 hours remaining, 211.078125 MB of memory in use. ENERGY: 8685000 622.7503 1857.3464 1863.2593 100.7717 -212600.8212 17880.3311 0.0000 0.0000 34420.2023 -155856.1601 297.9783 -190276.3624 -155753.9207 297.8698 -140.7151 -106.4099 563629.0042 -4.4290 -4.4201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8685000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8685000 WRITING COORDINATES TO RESTART FILE AT STEP 8685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8686000 25.2655 -67.0511 164.373 -67.0509 -39.8988 179.42 164.373 179.421 40.3661 GPRESSURE: 8686000 30.7355 -119.716 130.653 -16.865 16.7372 212.767 204.242 157.97 66.4989 PRESSAVG: 8686000 0.499309 24.7139 6.08296 24.7139 -25.7041 5.52167 6.08295 5.52163 20.461 GPRESSAVG: 8686000 0.694204 24.5032 6.25132 24.9719 -25.7724 5.5381 5.90324 5.54414 20.3519 TIMING: 8686000 CPU: 22847, 0.00263774/step Wall: 22847, 0.00263774/step, 0.962775 hours remaining, 211.093750 MB of memory in use. ENERGY: 8686000 628.4208 1906.4720 1832.5123 109.1812 -212775.4329 17969.3177 0.0000 0.0000 34444.7922 -155884.7368 298.1912 -190329.5290 -155795.2003 298.3680 8.5776 37.9905 561349.1421 -1.5813 -1.5754 PRESSURE: 8687000 -167.257 -34.9008 67.1528 -34.9018 169.163 -66.8096 67.1531 -66.8094 -44.946 GPRESSURE: 8687000 -115.423 -76.136 127.995 32.0491 166.589 -104.391 53.373 18.3384 -2.4229 PRESSAVG: 8687000 -19.0002 27.4292 -0.232209 27.4292 12.462 -31.8169 -0.232172 -31.8169 24.1256 GPRESSAVG: 8687000 -19.0877 27.2566 -0.230983 27.6791 12.4877 -31.6205 0.0335937 -32.1603 24.0259 TIMING: 8687000 CPU: 22849.6, 0.00259505/step Wall: 22849.6, 0.00259505/step, 0.946473 hours remaining, 211.093750 MB of memory in use. ENERGY: 8687000 659.7234 1931.5681 1850.3534 105.3472 -213105.3934 18148.8885 0.0000 0.0000 34812.0302 -155597.4826 301.3704 -190409.5128 -155504.4452 299.5996 -14.3468 16.2477 563023.2195 5.8624 5.8086 PRESSURE: 8688000 -155.684 1.72546 -257.953 1.72508 111.606 11.3413 -257.954 11.3421 -5.37903 GPRESSURE: 8688000 -98.3919 33.0678 -247.234 -48.0819 153.081 -22.5886 -205.28 46.9083 -0.614503 PRESSAVG: 8688000 -19.7222 3.35085 -19.6257 3.35086 31.4065 0.18057 -19.6256 0.180583 -1.88598 GPRESSAVG: 8688000 -19.5206 3.51492 -19.7876 3.15604 31.3311 -0.372307 -19.6172 0.880131 -2.09723 TIMING: 8688000 CPU: 22852.2, 0.00259542/step Wall: 22852.2, 0.00259542/step, 0.945888 hours remaining, 211.093750 MB of memory in use. ENERGY: 8688000 645.1294 1872.2270 1789.5402 103.7212 -213056.0304 18153.6105 0.0000 0.0000 34635.1623 -155856.6398 299.8393 -190491.8021 -155756.1009 299.2869 -16.4858 18.0250 561377.0381 3.2661 3.2378 LDB: ============= START OF LOAD BALANCING ============== 22856.4 LDB: ============== END OF LOAD BALANCING =============== 22856.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22856.4 LDB: ============= START OF LOAD BALANCING ============== 22856.6 LDB: Largest compute 5798 load 0.023159 is 19.2% of average load 0.120353 LDB: Average compute 0.001350 is 1.1% of average load 0.120353 LDB: TIME 22856.6 LOAD: AVG 0.120353 MAX 0.172203 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 22856.6 LOAD: AVG 0.120353 MAX 0.172203 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 22856.6 LOAD: AVG 0.120353 MAX 0.172203 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22856.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22856.7 PRESSURE: 8689000 144.626 -212.534 -27.7963 -212.534 238.771 6.49284 -27.7952 6.4923 -62.6857 GPRESSURE: 8689000 199.039 -272.727 5.55898 -150.454 223.763 9.66302 -53.4376 -36.9904 -8.91916 PRESSAVG: 8689000 -17.3022 7.05049 -27.7711 7.05045 -5.30493 -6.70947 -27.7711 -6.70944 34.9974 GPRESSAVG: 8689000 -17.5153 6.88547 -27.5116 7.17589 -5.17776 -6.78374 -27.9524 -6.96915 35.0037 TIMING: 8689000 CPU: 22854.9, 0.00261969/step Wall: 22854.9, 0.00261969/step, 0.954005 hours remaining, 211.664062 MB of memory in use. ENERGY: 8689000 620.3990 1879.6533 1844.4954 102.4351 -212938.5796 18351.0266 0.0000 0.0000 34571.6421 -155568.9282 299.2894 -190140.5703 -155481.6031 299.5365 106.9039 137.9609 562798.9285 4.1301 4.1035 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8690000 WRITING COORDINATES TO RESTART FILE AT STEP 8690000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8690000 -20.6929 51.9013 33.7195 51.9008 -262.375 60.3077 33.7185 60.3067 68.1783 GPRESSURE: 8690000 32.4108 -13.898 47.9844 -10.9443 -204.347 143.136 -37.4799 60.8467 62.2086 PRESSAVG: 8690000 -20.4295 -29.7493 9.17728 -29.7493 11.372 1.55949 9.17728 1.55946 17.1464 GPRESSAVG: 8690000 -20.6001 -29.5049 9.10805 -29.7639 11.4114 1.7034 8.59643 1.34232 17.061 TIMING: 8690000 CPU: 22857.5, 0.00260862/step Wall: 22857.5, 0.00260862/step, 0.949246 hours remaining, 211.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8690000 621.5201 1953.2469 1828.1449 114.6171 -212462.5347 17868.5350 0.0000 0.0000 34571.0271 -155505.4435 299.2840 -190076.4706 -155400.5551 299.6362 -71.6298 -36.5758 561016.4093 2.6963 2.6241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8690000 WRITING VELOCITIES TO RESTART FILE AT STEP 8690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8691000 203.28 -12.744 39.0816 -12.7424 -34.7654 -36.6993 39.0803 -36.6982 -209.182 GPRESSURE: 8691000 144.584 72.6354 -24.1074 -94.9484 -2.07954 -1.65533 82.622 -91.6816 -92.4777 PRESSAVG: 8691000 0.72252 18.1979 8.19878 18.1979 -10.7392 -42.3666 8.19876 -42.3665 40.1168 GPRESSAVG: 8691000 0.520925 17.9819 8.48516 18.5943 -10.6545 -42.5101 8.03468 -42.1658 40.3452 TIMING: 8691000 CPU: 22860.1, 0.00260564/step Wall: 22860.1, 0.00260564/step, 0.947438 hours remaining, 211.863281 MB of memory in use. ENERGY: 8691000 664.5505 1890.9414 1861.8175 99.7365 -212945.0675 18260.5329 0.0000 0.0000 34385.9325 -155781.5560 297.6817 -190167.4886 -155686.4929 299.1874 -13.5557 16.6757 560768.8550 10.0334 10.0706 PRESSURE: 8692000 361.544 -32.9918 73.8335 -32.9904 170.889 -109.77 73.8331 -109.769 -9.05013 GPRESSURE: 8692000 315.098 -77.7769 35.4395 53.3406 300.983 -157.892 174.642 -161.112 -7.39232 PRESSAVG: 8692000 9.60493 -10.6818 21.4608 -10.6817 13.1179 -7.00972 21.4608 -7.00971 -17.6196 GPRESSAVG: 8692000 9.76866 -10.1291 21.0263 -10.9586 13.3628 -6.95828 21.7497 -6.74248 -17.8199 TIMING: 8692000 CPU: 22862.7, 0.00260129/step Wall: 22862.7, 0.00260129/step, 0.945134 hours remaining, 211.863281 MB of memory in use. ENERGY: 8692000 651.1845 1828.8735 1824.7199 108.6979 -213175.8698 18427.0237 0.0000 0.0000 34639.4630 -155695.9072 299.8765 -190335.3702 -155597.0246 299.2442 174.4608 202.8964 562186.2477 1.7011 1.7705 LDB: ============= START OF LOAD BALANCING ============== 22866.8 LDB: ============== END OF LOAD BALANCING =============== 22866.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22866.8 LDB: ============= START OF LOAD BALANCING ============== 22867.1 LDB: Largest compute 5798 load 0.023421 is 19.5% of average load 0.120300 LDB: Average compute 0.001358 is 1.1% of average load 0.120300 LDB: TIME 22867.1 LOAD: AVG 0.1203 MAX 0.16846 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 22867.1 LOAD: AVG 0.1203 MAX 0.16846 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 22867.1 LOAD: AVG 0.1203 MAX 0.16846 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: ============== END OF LOAD BALANCING =============== 22867.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22867.1 PRESSURE: 8693000 -99.9559 38.3877 18.6935 38.3884 44.1337 -102.591 18.693 -102.592 -220.186 GPRESSURE: 8693000 -77.7771 140.982 71.9467 31.886 112.296 -34.5481 37.2814 -217.341 -203.168 PRESSAVG: 8693000 15.5188 -2.14318 -2.88115 -2.14319 13.1848 -33.4213 -2.88116 -33.4213 -16.4443 GPRESSAVG: 8693000 15.6301 -1.96694 -2.87626 -2.29984 13.1447 -33.6469 -2.91411 -33.4609 -16.378 TIMING: 8693000 CPU: 22865.3, 0.00261103/step Wall: 22865.3, 0.00261103/step, 0.94795 hours remaining, 211.335938 MB of memory in use. ENERGY: 8693000 631.7943 1839.5012 1852.6513 89.5596 -212403.3552 17930.1693 0.0000 0.0000 34662.7044 -155396.9752 300.0777 -190059.6795 -155305.5451 299.3676 -92.0027 -56.2164 563257.2966 4.0865 4.1323 PRESSURE: 8694000 -398.256 -6.58524 80.6413 -6.58601 1.797 21.2491 80.6414 21.249 -192.535 GPRESSURE: 8694000 -370.997 6.80775 8.63597 25.7222 -5.34769 -23.6294 133.446 13.4107 -114.205 PRESSAVG: 8694000 -33.6952 20.089 15.844 20.089 33.4168 -22.0247 15.8439 -22.0247 -10.3322 GPRESSAVG: 8694000 -33.488 19.78 15.6693 20.0636 33.5349 -21.9596 15.8245 -21.9381 -10.4187 TIMING: 8694000 CPU: 22867.9, 0.00259675/step Wall: 22867.9, 0.00259675/step, 0.942042 hours remaining, 211.335938 MB of memory in use. ENERGY: 8694000 650.6144 1882.4490 1827.0539 103.3623 -212407.6991 17950.3615 0.0000 0.0000 34513.6277 -155480.2304 298.7871 -189993.8580 -155384.7484 300.1786 -196.3316 -163.5163 563409.9953 -3.5369 -3.4573 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8695000 WRITING COORDINATES TO RESTART FILE AT STEP 8695000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8695000 -14.7963 -110.586 3.6531 -110.584 -196.905 -67.087 3.65407 -67.088 -40.1676 GPRESSURE: 8695000 -45.7293 -60.1299 6.17804 -155.712 -66.2768 -56.4413 -16.3133 -29.245 -36.5073 PRESSAVG: 8695000 -0.0890933 -9.84644 -8.48936 -9.84643 28.6428 17.9297 -8.48931 17.9296 -29.5211 GPRESSAVG: 8695000 -0.0739151 -9.70534 -8.23153 -9.7387 28.6087 17.9412 -8.69369 17.8091 -29.5864 TIMING: 8695000 CPU: 22870.5, 0.00265005/step Wall: 22870.5, 0.00265005/step, 0.960645 hours remaining, 211.460938 MB of memory in use. ENERGY: 8695000 611.9648 1838.4113 1836.6366 102.1504 -212546.7723 18020.2494 0.0000 0.0000 34698.9108 -155438.4490 300.3911 -190137.3598 -155339.2429 300.3099 -83.9562 -49.5045 563820.0158 -0.3225 -0.3506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8695000 WRITING VELOCITIES TO RESTART FILE AT STEP 8695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8696000 282.296 -226.88 -242.003 -226.88 172.395 42.9219 -242.003 42.9229 395.452 GPRESSURE: 8696000 263.22 -308.98 -227.158 -181.361 215.158 21.9002 -200.542 29.2156 478.82 PRESSAVG: 8696000 18.1921 -22.1122 -3.54135 -22.1122 -8.66163 18.8063 -3.54137 18.8062 -7.48938 GPRESSAVG: 8696000 18.2543 -22.1081 -3.66629 -22.188 -8.48993 19.1155 -3.26105 18.6867 -7.4572 TIMING: 8696000 CPU: 22873.1, 0.0026064/step Wall: 22873.1, 0.0026064/step, 0.944095 hours remaining, 211.460938 MB of memory in use. ENERGY: 8696000 645.0528 1920.9350 1834.4611 104.1297 -213501.1345 18569.6586 0.0000 0.0000 34723.8330 -155703.0643 300.6069 -190426.8973 -155612.8017 299.0298 283.3810 319.0658 559616.3917 0.6804 0.7690 LDB: ============= START OF LOAD BALANCING ============== 22877.3 LDB: ============== END OF LOAD BALANCING =============== 22877.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22877.3 LDB: ============= START OF LOAD BALANCING ============== 22877.5 LDB: Largest compute 5797 load 0.023399 is 19.5% of average load 0.120295 LDB: Average compute 0.001357 is 1.1% of average load 0.120295 LDB: TIME 22877.5 LOAD: AVG 0.120295 MAX 0.169425 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.035 MB LDB: TIME 22877.5 LOAD: AVG 0.120295 MAX 0.169425 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 22877.5 LOAD: AVG 0.120295 MAX 0.169425 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: ============== END OF LOAD BALANCING =============== 22877.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22877.6 PRESSURE: 8697000 -143.228 -89.2067 -39.7379 -89.2074 43.2137 -77.4874 -39.7371 -77.4865 -275.778 GPRESSURE: 8697000 -129.523 -34.4327 -28.7025 -168.943 45.02 -98.7371 -1.79942 -47.2795 -209.32 PRESSAVG: 8697000 7.95205 17.4245 2.15411 17.4245 -1.30609 -7.23548 2.15411 -7.23546 5.50807 GPRESSAVG: 8697000 8.11937 17.4027 1.74976 17.4169 -1.59203 -7.26833 1.85122 -6.96861 5.73047 TIMING: 8697000 CPU: 22875.7, 0.00261692/step Wall: 22875.7, 0.00261692/step, 0.94718 hours remaining, 210.820312 MB of memory in use. ENERGY: 8697000 667.9991 1900.5284 1820.2130 97.3829 -212903.5744 17877.6808 0.0000 0.0000 34413.6615 -156126.1088 297.9217 -190539.7703 -156031.3400 298.3242 -125.2640 -97.9410 560989.9337 4.0513 4.0859 PRESSURE: 8698000 66.8186 44.7987 107.071 44.7984 -3.12477 -43.2105 107.072 -43.2106 -78.9498 GPRESSURE: 8698000 85.2795 9.93185 107.193 100.884 38.5011 -17.3641 143.704 -49.8279 -39.9109 PRESSAVG: 8698000 11.4719 -21.5129 5.95146 -21.5129 -8.54063 24.7433 5.95144 24.7433 8.22053 GPRESSAVG: 8698000 11.4442 -21.0993 6.06477 -21.4862 -8.14572 24.7176 6.33383 24.6206 8.08445 TIMING: 8698000 CPU: 22878.4, 0.00260211/step Wall: 22878.4, 0.00260211/step, 0.941097 hours remaining, 211.019531 MB of memory in use. ENERGY: 8698000 648.7781 1893.8732 1841.5227 110.8726 -213244.3469 18260.1159 0.0000 0.0000 34400.7065 -156088.4779 297.8096 -190489.1844 -156000.9681 298.3234 -5.0853 27.9566 561316.8836 3.7172 3.7943 PRESSURE: 8699000 -48.2743 -100.454 80.1397 -100.453 -188.749 17.3488 80.1401 17.3483 234.82 GPRESSURE: 8699000 -71.2201 -124.796 50.6853 -90.7521 -125.047 13.3268 143.331 23.0967 293.164 PRESSAVG: 8699000 25.9373 -3.30095 11.5126 -3.30094 -3.71424 18.9392 11.5126 18.9392 -8.57829 GPRESSAVG: 8699000 25.8949 -3.39548 11.5637 -3.73715 -3.75487 18.885 10.8133 18.8044 -8.26543 TIMING: 8699000 CPU: 22881, 0.00260153/step Wall: 22881, 0.00260153/step, 0.940163 hours remaining, 211.019531 MB of memory in use. ENERGY: 8699000 675.4627 1931.6197 1829.4716 109.5836 -213213.8061 18260.0732 0.0000 0.0000 34617.9329 -155789.6625 299.6901 -190407.5953 -155690.0456 298.4386 -0.7346 32.2992 561776.4437 4.5483 4.6249 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8700000 WRITING COORDINATES TO RESTART FILE AT STEP 8700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8700000 -133.33 -1.0842 188.386 -1.08408 -65.1966 -14.9128 188.386 -14.912 -0.366656 GPRESSURE: 8700000 -59.7294 6.26673 175.196 -17.77 -53.6725 -82.0128 127.645 20.2565 20.345 PRESSAVG: 8700000 -1.32094 23.2939 -11.2961 23.2939 0.062701 3.15245 -11.2961 3.15242 5.91673 GPRESSAVG: 8700000 -1.43746 23.0315 -11.2124 23.1341 0.11651 2.95004 -11.0379 3.57827 6.13985 TIMING: 8700000 CPU: 22883.6, 0.0026322/step Wall: 22883.6, 0.0026322/step, 0.950518 hours remaining, 211.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8700000 608.2410 1906.6515 1839.6917 96.1378 -213079.4654 18066.8243 0.0000 0.0000 34740.0192 -155821.8999 300.7470 -190561.9191 -155731.1046 298.6257 -66.2978 -31.0190 561168.6082 1.5528 1.6063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700000 LDB: ============= START OF LOAD BALANCING ============== 22887.7 LDB: ============== END OF LOAD BALANCING =============== 22887.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22887.7 LDB: ============= START OF LOAD BALANCING ============== 22888 LDB: Largest compute 5797 load 0.024390 is 20.3% of average load 0.120331 LDB: Average compute 0.001359 is 1.1% of average load 0.120331 LDB: TIME 22888 LOAD: AVG 0.120331 MAX 0.163943 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 22888 LOAD: AVG 0.120331 MAX 0.163943 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 22888 LOAD: AVG 0.120331 MAX 0.163943 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: ============== END OF LOAD BALANCING =============== 22888 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22888 PRESSURE: 8701000 -9.54567 1.94415 -271.747 1.94463 -204.977 73.4303 -271.746 73.4305 -62.0007 GPRESSURE: 8701000 -22.9508 59.6907 -237.995 1.02825 -101.162 11.2785 -266.531 121.117 -52.1562 PRESSAVG: 8701000 11.2036 20.3654 7.20674 20.3654 -18.1903 5.49139 7.20678 5.49138 22.927 GPRESSAVG: 8701000 11.2934 20.7076 7.43949 20.9682 -18.4318 5.65507 7.49597 5.67781 22.7285 TIMING: 8701000 CPU: 22886.2, 0.00260091/step Wall: 22886.2, 0.00260091/step, 0.938497 hours remaining, 211.605469 MB of memory in use. ENERGY: 8701000 639.1003 1883.8990 1846.5952 109.8621 -213031.0161 18068.6393 0.0000 0.0000 34585.2518 -155897.6684 299.4072 -190482.9202 -155799.8842 299.2779 -92.1744 -58.7563 562999.7536 5.3134 5.1967 PRESSURE: 8702000 -16.9582 35.2618 25.5818 35.2609 -155.309 51.2776 25.582 51.2778 -227.468 GPRESSURE: 8702000 -28.1695 -95.5906 104.913 109.977 -53.6401 68.106 -114.116 32.1006 -216.654 PRESSAVG: 8702000 -2.27638 11.1041 -7.96682 11.1041 -55.5548 3.91293 -7.96681 3.91287 52.848 GPRESSAVG: 8702000 -2.40506 10.8961 -7.93379 10.9014 -55.805 4.21031 -8.3518 3.53874 52.8292 TIMING: 8702000 CPU: 22888.8, 0.00258803/step Wall: 22888.8, 0.00258803/step, 0.93313 hours remaining, 211.605469 MB of memory in use. ENERGY: 8702000 669.2244 1910.9366 1832.4680 106.9029 -212958.6947 17931.6062 0.0000 0.0000 34464.9491 -156042.6075 298.3657 -190507.5567 -155955.3275 298.9878 -133.2453 -99.4879 559986.2411 -1.6611 -1.7936 PRESSURE: 8703000 15.6748 49.6071 176.433 49.6082 0.0450282 -65.4678 176.433 -65.4674 -35.3119 GPRESSURE: 8703000 66.7507 3.81612 201.612 68.2157 27.4896 -50.0014 164.558 -143.824 -12.7525 PRESSAVG: 8703000 -8.16749 -3.30106 29.2523 -3.30104 -5.60683 -26.0086 29.2523 -26.0086 31.1793 GPRESSAVG: 8703000 -8.15192 -3.26493 29.338 -3.12576 -5.50396 -25.7761 29.1879 -26.1695 30.9112 TIMING: 8703000 CPU: 22891.4, 0.00258868/step Wall: 22891.4, 0.00258868/step, 0.932643 hours remaining, 211.605469 MB of memory in use. ENERGY: 8703000 664.8898 1869.3807 1832.5274 103.3884 -213398.5990 18144.7058 0.0000 0.0000 34602.5958 -156181.1112 299.5573 -190783.7069 -156089.9370 298.0252 -6.5307 27.1626 560786.5139 5.8017 5.7518 PRESSURE: 8704000 -82.0546 53.478 -50.1694 53.4777 -51.2451 -10.7838 -50.1694 -10.7842 -7.71867 GPRESSURE: 8704000 -48.4604 23.0134 -36.3284 138.698 -71.3601 -6.10461 -58.2853 31.6775 85.3611 PRESSAVG: 8704000 -16.5037 33.7648 13.29 33.7648 9.98751 -10.498 13.2899 -10.498 9.53671 GPRESSAVG: 8704000 -16.4774 33.8013 13.4756 33.5549 9.59191 -10.7475 13.0829 -10.2773 9.81238 TIMING: 8704000 CPU: 22894, 0.00259412/step Wall: 22894, 0.00259412/step, 0.933884 hours remaining, 211.605469 MB of memory in use. ENERGY: 8704000 638.1895 1891.9995 1856.0833 103.5310 -213260.9785 18186.5391 0.0000 0.0000 34629.0575 -155955.5786 299.7864 -190584.6362 -155869.0580 298.4971 -47.0061 -11.4865 560437.5742 1.0068 0.9756 LDB: ============= START OF LOAD BALANCING ============== 22898.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22898.1 LDB: =============== DONE WITH MIGRATION ================ 22898.1 LDB: ============= START OF LOAD BALANCING ============== 22898.4 LDB: Largest compute 5797 load 0.023233 is 19.3% of average load 0.120321 LDB: Average compute 0.001362 is 1.1% of average load 0.120321 LDB: TIME 22898.4 LOAD: AVG 0.120321 MAX 0.171392 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 22898.4 LOAD: AVG 0.120321 MAX 0.171392 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 22898.4 LOAD: AVG 0.120321 MAX 0.171392 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: ============== END OF LOAD BALANCING =============== 22898.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22898.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8705000 WRITING COORDINATES TO RESTART FILE AT STEP 8705000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8705000 55.574 -31.7127 25.5536 -31.7132 165.572 27.9532 25.5529 27.9545 71.5433 GPRESSURE: 8705000 53.7996 55.2386 25.0757 -38.9388 180.082 -18.7797 -17.5853 7.35178 160.486 PRESSAVG: 8705000 -24.9391 10.9805 32.4743 10.9805 19.0199 8.59901 32.4743 8.59898 -10.8115 GPRESSAVG: 8705000 -24.7868 11.2183 32.1928 10.8574 19.2777 8.68619 32.9283 8.7017 -11.3294 TIMING: 8705000 CPU: 22896.6, 0.00264197/step Wall: 22896.6, 0.00264197/step, 0.950377 hours remaining, 211.660156 MB of memory in use. ENERGY: 8705000 649.1131 1827.4500 1857.2982 121.2418 -213091.4399 18284.5703 0.0000 0.0000 34619.7951 -155731.9714 299.7062 -190351.7665 -155636.5317 298.6679 97.5631 131.4557 561709.4620 -5.5769 -5.6128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8705000 WRITING VELOCITIES TO RESTART FILE AT STEP 8705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8706000 -12.3297 164.144 -37.1543 164.144 63.3247 150.809 -37.1539 150.81 -140.226 GPRESSURE: 8706000 49.1403 189.199 -65.6219 130.164 100.535 107.513 7.91572 127.38 -147.126 PRESSAVG: 8706000 -18.3417 16.9813 -9.75993 16.9813 16.4639 1.99099 -9.7599 1.99103 11.8021 GPRESSAVG: 8706000 -18.461 16.882 -9.34161 17.3424 16.7557 1.7222 -10.1393 1.96115 11.77 TIMING: 8706000 CPU: 22899.8, 0.00317412/step Wall: 22899.8, 0.00317412/step, 1.14092 hours remaining, 211.660156 MB of memory in use. ENERGY: 8706000 633.3098 1920.8373 1834.6058 112.7664 -212534.2754 17977.8039 0.0000 0.0000 34345.4284 -155709.5236 297.3310 -190054.9521 -155615.7036 299.3073 -29.7436 0.8499 562951.1210 3.3081 3.3549 PRESSURE: 8707000 234.228 41.0292 -6.35233 41.0278 -12.6849 -6.56267 -6.35246 -6.56449 27.0614 GPRESSURE: 8707000 280.843 -61.6058 -25.9799 26.6621 7.76004 -44.2424 -59.6369 32.3741 54.2932 PRESSAVG: 8707000 -26.8696 -11.7298 -9.17743 -11.7297 -12.9267 -15.213 -9.17745 -15.2129 42.0438 GPRESSAVG: 8707000 -26.7896 -11.4226 -9.33673 -12.2832 -13.3055 -15.454 -8.98872 -14.7924 42.2781 TIMING: 8707000 CPU: 22902.4, 0.0025986/step Wall: 22902.4, 0.0025986/step, 0.933331 hours remaining, 211.859375 MB of memory in use. ENERGY: 8707000 608.7805 1952.9624 1857.8774 103.9111 -213312.9211 18363.1863 0.0000 0.0000 34611.6429 -155814.5605 299.6357 -190426.2034 -155726.1614 298.7780 82.8682 114.2986 562892.5785 0.7492 0.7276 PRESSURE: 8708000 136.236 28.9061 48.8127 28.905 50.589 23.3265 48.8129 23.3261 -146.213 GPRESSURE: 8708000 170.202 37.1117 51.0253 85.4959 111.92 -18.209 92.3089 31.4436 -133.082 PRESSAVG: 8708000 4.54188 -10.0953 4.72798 -10.0954 3.48907 -18.9851 4.72801 -18.9851 8.16163 GPRESSAVG: 8708000 4.55672 -10.4298 4.5438 -9.58283 3.49227 -18.3956 4.58242 -19.7354 8.16274 TIMING: 8708000 CPU: 22905, 0.00258922/step Wall: 22905, 0.00258922/step, 0.929242 hours remaining, 211.859375 MB of memory in use. ENERGY: 8708000 646.5256 1864.8575 1841.8198 116.0962 -213443.1035 18393.6055 0.0000 0.0000 34452.0861 -156128.1127 298.2544 -190580.1988 -156031.3585 297.9848 13.5373 49.6802 562496.5980 5.3975 5.4039 LDB: ============= START OF LOAD BALANCING ============== 22909.1 LDB: ============== END OF LOAD BALANCING =============== 22909.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22909.1 LDB: ============= START OF LOAD BALANCING ============== 22909.4 LDB: Largest compute 5797 load 0.025336 is 21.1% of average load 0.120355 LDB: Average compute 0.001357 is 1.1% of average load 0.120355 LDB: TIME 22909.4 LOAD: AVG 0.120355 MAX 0.167682 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.082 MB LDB: TIME 22909.4 LOAD: AVG 0.120355 MAX 0.167682 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.289 MB LDB: TIME 22909.4 LOAD: AVG 0.120355 MAX 0.167682 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.289 MB LDB: ============== END OF LOAD BALANCING =============== 22909.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22909.4 PRESSURE: 8709000 16.7203 118.789 -35.2867 118.789 71.324 -95.8252 -35.2866 -95.8242 119.64 GPRESSURE: 8709000 74.7843 3.20204 52.3405 214.296 93.8181 -18.8041 -109.266 -210.334 139.065 PRESSAVG: 8709000 -22.0614 22.5074 -8.27131 22.5074 21.4677 3.23716 -8.2713 3.23716 -5.17697 GPRESSAVG: 8709000 -22.2793 22.5276 -7.9946 22.1345 21.2635 3.0688 -8.52855 3.33854 -4.75487 TIMING: 8709000 CPU: 22907.6, 0.00260884/step Wall: 22907.6, 0.00260884/step, 0.93556 hours remaining, 212.375000 MB of memory in use. ENERGY: 8709000 613.2695 1929.0037 1843.0097 114.3898 -213313.2977 18483.4499 0.0000 0.0000 34648.0986 -155682.0766 299.9513 -190330.1752 -155593.6412 298.9535 69.2282 102.5560 562601.3919 -1.9236 -1.9236 PRESSURE: 8710000 -92.0606 52.8723 38.5151 52.8734 -122.573 -0.587784 38.5137 -0.588078 95.5044 GPRESSURE: 8710000 -25.8933 27.8136 -9.01655 46.5993 -73.2599 62.2234 76.3831 -107.399 77.3557 PRESSAVG: 8710000 -25.8924 9.30386 11.0618 9.30386 6.65524 -1.2084 11.0618 -1.20836 13.0393 GPRESSAVG: 8710000 -25.6767 9.53968 10.7495 9.12409 6.67498 -0.85188 11.5864 -1.54608 12.8082 TIMING: 8710000 CPU: 22910.2, 0.00260018/step Wall: 22910.2, 0.00260018/step, 0.931731 hours remaining, 212.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8710000 639.1957 1918.4030 1833.6939 103.6027 -212970.0999 18142.7251 0.0000 0.0000 34628.7659 -155703.7135 299.7839 -190332.4794 -155611.2353 299.5252 -39.7096 -7.2658 562805.8328 -2.0660 -2.0645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8710000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8710000 WRITING COORDINATES TO RESTART FILE AT STEP 8710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8711000 348.606 10.3195 -47.368 10.3196 -191.331 -25.6343 -47.3675 -25.6335 182.272 GPRESSURE: 8711000 354.923 74.7557 -103.074 -17.5508 -118.259 103.005 -8.64742 3.57928 202.62 PRESSAVG: 8711000 32.2615 36.185 -6.25498 36.185 -43.4774 2.4357 -6.25501 2.43574 28.3012 GPRESSAVG: 8711000 32.5428 36.3573 -6.26526 36.3506 -43.7391 2.1584 -5.99077 2.61552 28.2346 TIMING: 8711000 CPU: 22913.2, 0.0030569/step Wall: 22913.2, 0.0030569/step, 1.09454 hours remaining, 212.445312 MB of memory in use. ENERGY: 8711000 644.9572 1953.4329 1831.8090 107.3358 -213233.3196 18512.7846 0.0000 0.0000 34601.3005 -155581.6996 299.5461 -190183.0000 -155485.0447 299.7322 113.1825 146.4283 562246.9855 5.6951 5.6794 PRESSURE: 8712000 -312.028 -0.986407 170.812 -0.985552 40.951 -75.8912 170.811 -75.8907 -26.2317 GPRESSURE: 8712000 -248.737 5.82301 196.96 -74.1348 53.1899 5.01372 129.721 -94.9559 -7.31035 PRESSAVG: 8712000 21.1114 15.3186 -14.0193 15.3186 -0.404377 -0.553814 -14.0193 -0.553808 -19.3545 GPRESSAVG: 8712000 21.124 15.7193 -14.2934 15.3956 -0.26594 -0.525175 -13.5095 -0.768437 -19.5388 TIMING: 8712000 CPU: 22915.8, 0.00258801/step Wall: 22915.8, 0.00258801/step, 0.925934 hours remaining, 212.445312 MB of memory in use. ENERGY: 8712000 665.8537 1905.2504 1852.1985 122.0391 -212944.4689 18232.6407 0.0000 0.0000 34544.0459 -155622.4406 299.0505 -190166.4864 -155524.3125 299.3772 -99.1029 -67.6190 562503.4531 0.4509 0.4397 LDB: ============= START OF LOAD BALANCING ============== 22920 LDB: ============== END OF LOAD BALANCING =============== 22920 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22920 LDB: ============= START OF LOAD BALANCING ============== 22920.2 LDB: Largest compute 5797 load 0.025281 is 21.0% of average load 0.120378 LDB: Average compute 0.001363 is 1.1% of average load 0.120378 LDB: TIME 22920.2 LOAD: AVG 0.120378 MAX 0.165308 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.75 MB LDB: TIME 22920.2 LOAD: AVG 0.120378 MAX 0.165308 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.953 MB LDB: TIME 22920.2 LOAD: AVG 0.120378 MAX 0.165308 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22920.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22920.2 PRESSURE: 8713000 -206.048 20.6506 -79.2356 20.6508 145.465 5.12308 -79.2346 5.12436 -148.674 GPRESSURE: 8713000 -159.972 -28.9116 -86.1728 -44.1301 163.162 -74.3861 -88.8749 94.7883 -110.686 PRESSAVG: 8713000 -57.599 -16.7886 13.2318 -16.7886 -12.7797 -12.9247 13.2318 -12.9246 55.7343 GPRESSAVG: 8713000 -57.8143 -17.5869 13.5549 -16.6201 -12.7146 -12.9996 13.2034 -12.384 55.9554 TIMING: 8713000 CPU: 22918.4, 0.00260014/step Wall: 22918.4, 0.00260014/step, 0.92955 hours remaining, 212.503906 MB of memory in use. ENERGY: 8713000 659.3476 1930.7825 1824.8578 103.5058 -213156.8088 18147.4590 0.0000 0.0000 34461.6886 -156029.1676 298.3375 -190490.8562 -155942.7932 298.7421 -69.7519 -35.8322 561068.5567 -4.8815 -4.8578 PRESSURE: 8714000 -52.1158 -64.2973 8.72754 -64.2966 -96.9323 118.485 8.72727 118.486 -159.112 GPRESSURE: 8714000 -60.8791 2.90824 39.5961 -56.1711 -83.2545 65.6453 54.3624 66.7027 -67.4818 PRESSAVG: 8714000 -26.5227 5.33335 20.8758 5.33336 10.6837 -6.54116 20.8758 -6.54117 -11.9374 GPRESSAVG: 8714000 -26.1766 5.21871 20.7855 5.34954 10.6782 -6.64686 20.3492 -6.80197 -12.1859 TIMING: 8714000 CPU: 22921, 0.00258854/step Wall: 22921, 0.00258854/step, 0.924686 hours remaining, 212.503906 MB of memory in use. ENERGY: 8714000 634.8573 1873.5649 1859.4257 118.3662 -212287.2605 17711.9064 0.0000 0.0000 34517.6774 -155571.4626 298.8222 -190089.1400 -155491.2498 298.6697 -102.7202 -70.5384 560288.8472 -9.2588 -9.2281 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8715000 WRITING COORDINATES TO RESTART FILE AT STEP 8715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8715000 -47.7591 2.83231 88.7723 2.83155 180.855 -86.1469 88.7728 -86.146 -206.89 GPRESSURE: 8715000 42.2511 41.0797 117.697 53.3762 175.726 -64.0604 136.932 -51.417 -190.945 PRESSAVG: 8715000 -10.366 -14.7836 10.5646 -14.7837 -0.94994 -9.28418 10.5646 -9.28417 10.6151 GPRESSAVG: 8715000 -10.3952 -14.5384 10.8591 -14.5706 -1.03406 -9.3015 10.8137 -9.3307 10.5084 TIMING: 8715000 CPU: 22923.7, 0.00271864/step Wall: 22923.7, 0.00271864/step, 0.970403 hours remaining, 212.503906 MB of memory in use. ENERGY: 8715000 650.3271 1886.4383 1849.4593 107.5957 -212966.2667 18262.2306 0.0000 0.0000 34452.6433 -155757.5724 298.2592 -190210.2157 -155666.0812 299.1917 -24.5978 9.0106 561390.2743 -0.2336 -0.3070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8715000 PRESSURE: 8716000 -7.07843 27.5594 -20.1058 27.5585 -234.064 62.8603 -20.1051 62.8623 36.0128 GPRESSURE: 8716000 13.8183 47.2665 -63.75 49.12 -146.864 61.8854 35.5148 76.2312 16.1986 PRESSAVG: 8716000 -15.1171 -2.81988 4.74982 -2.81993 -17.3683 -31.5912 4.74983 -31.5912 26.426 GPRESSAVG: 8716000 -15.4674 -2.86935 4.18477 -2.84038 -17.0209 -31.3034 4.62102 -31.8365 26.3863 TIMING: 8716000 CPU: 22926.3, 0.00259712/step Wall: 22926.3, 0.00259712/step, 0.926308 hours remaining, 212.503906 MB of memory in use. ENERGY: 8716000 622.2763 1890.6641 1832.0791 105.0422 -212847.9750 18098.1149 0.0000 0.0000 34585.5037 -155714.2946 299.4094 -190299.7983 -155617.1473 299.2032 -68.3766 -38.9489 562455.4140 -2.0198 -2.0340 LDB: ============= START OF LOAD BALANCING ============== 22930.5 LDB: ============== END OF LOAD BALANCING =============== 22930.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22930.5 LDB: ============= START OF LOAD BALANCING ============== 22930.7 LDB: Largest compute 5797 load 0.023471 is 19.5% of average load 0.120256 LDB: Average compute 0.001361 is 1.1% of average load 0.120256 LDB: TIME 22930.7 LOAD: AVG 0.120256 MAX 0.168093 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.668 MB LDB: TIME 22930.7 LOAD: AVG 0.120256 MAX 0.168093 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: TIME 22930.7 LOAD: AVG 0.120256 MAX 0.168093 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: ============== END OF LOAD BALANCING =============== 22930.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22930.7 PRESSURE: 8717000 -193.835 13.6729 -21.8567 13.6736 -250.671 114.829 -21.8568 114.831 -186.682 GPRESSURE: 8717000 -138.913 30.987 12.4373 11.0339 -217.788 156.474 -41.757 65.32 -179.077 PRESSAVG: 8717000 -6.989 3.98639 -11.8681 3.9864 28.818 -33.8549 -11.8681 -33.855 -15.8824 GPRESSAVG: 8717000 -6.87859 3.69197 -11.8945 4.52404 28.3989 -33.7885 -11.8217 -33.9325 -15.4148 TIMING: 8717000 CPU: 22928.9, 0.00260207/step Wall: 22928.9, 0.00260207/step, 0.927348 hours remaining, 210.765625 MB of memory in use. ENERGY: 8717000 654.9832 1861.2065 1820.4396 104.1352 -212394.8510 17772.1334 0.0000 0.0000 34527.3893 -155654.5639 298.9063 -190181.9531 -155557.8986 299.8499 -210.3961 -178.5930 562431.6142 1.9822 2.0352 PRESSURE: 8718000 -3.38202 155.415 101.155 155.415 -259.517 128.513 101.155 128.512 -40.6187 GPRESSURE: 8718000 -0.133648 177.502 197.362 176.585 -271.098 88.086 109.069 156.507 71.1685 PRESSAVG: 8718000 -38.881 5.06738 12.6875 5.06732 1.83102 2.65099 12.6874 2.65101 28.7711 GPRESSAVG: 8718000 -38.8629 5.11072 12.7893 5.07029 1.89969 2.4512 12.855 3.07435 28.8831 TIMING: 8718000 CPU: 22931.5, 0.00259515/step Wall: 22931.5, 0.00259515/step, 0.924162 hours remaining, 210.765625 MB of memory in use. ENERGY: 8718000 643.9887 1817.5434 1861.3875 97.9201 -212887.3277 18017.5234 0.0000 0.0000 34413.4465 -156035.5180 297.9199 -190448.9645 -155937.3038 298.8373 -101.1725 -66.6876 562475.5725 -2.7596 -2.6934 PRESSURE: 8719000 -198.54 -23.5749 98.463 -23.5747 -133.792 45.1903 98.4633 45.191 -134.128 GPRESSURE: 8719000 -120.209 8.17219 114.838 -44.2793 -63.7282 43.4087 114.104 21.3832 -172.355 PRESSAVG: 8719000 0.577525 44.7277 44.9521 44.7277 17.8867 -11.709 44.9521 -11.709 -28.9115 GPRESSAVG: 8719000 0.788183 45.1475 45.1677 44.3371 17.9654 -11.3867 45.1624 -12.0933 -29.0865 TIMING: 8719000 CPU: 22934.1, 0.00259718/step Wall: 22934.1, 0.00259718/step, 0.924162 hours remaining, 210.765625 MB of memory in use. ENERGY: 8719000 635.6349 1882.5028 1835.5740 114.2651 -212573.4930 17837.5725 0.0000 0.0000 34413.5989 -155854.3449 297.9212 -190267.9438 -155765.1955 298.4269 -155.4865 -118.7641 560581.6695 -3.4824 -3.4443 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8720000 WRITING COORDINATES TO RESTART FILE AT STEP 8720000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8720000 -126.012 21.6235 -86.1122 21.6234 -55.1935 -9.13363 -86.112 -9.13487 -163.655 GPRESSURE: 8720000 -151.045 -61.665 -116.804 72.844 7.66618 -18.2433 -88.1537 6.05671 -101.264 PRESSAVG: 8720000 20.6939 11.5498 -32.2356 11.5498 -15.6507 -27.9458 -32.2357 -27.9458 -10.1702 GPRESSAVG: 8720000 20.3887 11.3351 -31.9041 11.4564 -15.334 -27.8294 -32.723 -27.892 -10.1221 TIMING: 8720000 CPU: 22936.7, 0.00260993/step Wall: 22936.7, 0.00260993/step, 0.927973 hours remaining, 210.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8720000 556.3882 1845.4030 1825.2434 97.5084 -212614.5893 17992.5245 0.0000 0.0000 34449.2171 -155848.3046 298.2295 -190297.5217 -155753.6874 299.0241 -114.9538 -81.5477 561534.7145 -1.7090 -1.6892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8720000 WRITING VELOCITIES TO RESTART FILE AT STEP 8720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22940.9 LDB: ============== END OF LOAD BALANCING =============== 22940.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22940.9 LDB: ============= START OF LOAD BALANCING ============== 22941.1 LDB: Largest compute 5797 load 0.024654 is 20.5% of average load 0.120285 LDB: Average compute 0.001361 is 1.1% of average load 0.120285 LDB: TIME 22941.1 LOAD: AVG 0.120285 MAX 0.16812 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 22941.1 LOAD: AVG 0.120285 MAX 0.16812 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 22941.1 LOAD: AVG 0.120285 MAX 0.16812 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: ============== END OF LOAD BALANCING =============== 22941.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22941.1 PRESSURE: 8721000 -111.298 163.756 -39.6189 163.756 -84.3293 52.7921 -39.6188 52.7927 21.9514 GPRESSURE: 8721000 -79.2376 213.742 -118.209 51.2936 -53.2052 79.461 -8.48789 62.3849 63.0867 PRESSAVG: 8721000 -17.0737 -5.01658 -26.1172 -5.01661 22.2126 -1.15303 -26.1172 -1.15303 32.6713 GPRESSAVG: 8721000 -16.8444 -5.60743 -26.4898 -4.53313 21.8782 -1.01608 -25.8715 -1.45997 32.7127 TIMING: 8721000 CPU: 22939.3, 0.00261778/step Wall: 22939.3, 0.00261778/step, 0.93004 hours remaining, 210.566406 MB of memory in use. ENERGY: 8721000 631.2599 1906.8786 1826.3034 103.6574 -212927.5228 17953.5218 0.0000 0.0000 34494.5597 -156011.3421 298.6221 -190505.9018 -155917.3725 298.7535 -57.8921 -23.1187 560996.5181 12.6034 12.5822 PRESSURE: 8722000 0.876462 -87.4154 15.3109 -87.4148 23.7842 65.9262 15.3112 65.9264 -59.909 GPRESSURE: 8722000 37.7539 -59.8527 15.3839 -69.8525 59.879 124.908 -62.7341 51.8984 -36.8839 PRESSAVG: 8722000 -0.127447 -19.1647 -9.28992 -19.1647 -23.6637 -24.1777 -9.28992 -24.1777 20.5147 GPRESSAVG: 8722000 -0.0415745 -18.6366 -9.23322 -19.7112 -23.8089 -24.1698 -9.73384 -23.963 20.6222 TIMING: 8722000 CPU: 22941.9, 0.00259776/step Wall: 22941.9, 0.00259776/step, 0.922206 hours remaining, 210.769531 MB of memory in use. ENERGY: 8722000 615.3711 1876.3192 1847.1911 102.4417 -213137.8666 18118.0534 0.0000 0.0000 34735.5428 -155842.9472 300.7083 -190578.4901 -155741.7119 299.0193 -11.7494 20.2497 561947.4889 -1.0921 -1.0761 PRESSURE: 8723000 24.1537 113.617 102.808 113.617 50.3028 183.827 102.807 183.828 -34.0103 GPRESSURE: 8723000 23.851 193.224 98.8989 69.6822 109.149 194.252 117.73 216.607 -0.616299 PRESSAVG: 8723000 8.95969 38.8762 32.4173 38.8761 -11.2621 -0.754204 32.4173 -0.754207 -5.05384 GPRESSAVG: 8723000 8.93329 38.8996 32.3214 39.0019 -11.0236 -0.491611 32.4773 -0.845104 -5.33015 TIMING: 8723000 CPU: 22944.5, 0.00260112/step Wall: 22944.5, 0.00260112/step, 0.922675 hours remaining, 210.769531 MB of memory in use. ENERGY: 8723000 634.5832 1881.8472 1856.2373 116.4633 -212682.7616 18002.0311 0.0000 0.0000 34634.4154 -155557.1842 299.8328 -190191.5996 -155459.4620 299.8517 13.4821 44.1278 561383.2237 -2.4521 -2.4735 PRESSURE: 8724000 -221.836 -108.867 -16.7096 -108.866 22.6346 -16.7195 -16.7099 -16.7184 -27.3757 GPRESSURE: 8724000 -181.437 -34.3831 -17.3388 -109.845 33.2657 42.5023 -21.1466 -14.0996 11.5722 PRESSAVG: 8724000 -2.21224 -8.38469 8.13037 -8.38471 -47.5608 36.7943 8.13035 36.7943 28.9381 GPRESSAVG: 8724000 -2.17864 -8.41775 8.27744 -8.85364 -47.7151 36.7331 8.59236 36.6816 29.0102 TIMING: 8724000 CPU: 22947.1, 0.00259493/step Wall: 22947.1, 0.00259493/step, 0.919758 hours remaining, 210.769531 MB of memory in use. ENERGY: 8724000 617.3324 1890.1469 1836.3220 111.1414 -212770.5540 18001.1992 0.0000 0.0000 34322.7419 -155991.6702 297.1346 -190314.4121 -155890.9501 298.8255 -75.5256 -45.5332 562156.9353 -6.9450 -6.9612 LDB: ============= START OF LOAD BALANCING ============== 22951.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22951.3 LDB: =============== DONE WITH MIGRATION ================ 22951.3 LDB: ============= START OF LOAD BALANCING ============== 22951.5 LDB: Largest compute 5797 load 0.025067 is 20.8% of average load 0.120260 LDB: Average compute 0.001359 is 1.1% of average load 0.120260 LDB: TIME 22951.5 LOAD: AVG 0.12026 MAX 0.16948 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.055 MB LDB: TIME 22951.5 LOAD: AVG 0.12026 MAX 0.16948 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 22951.5 LOAD: AVG 0.12026 MAX 0.16948 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22951.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22951.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8725000 WRITING COORDINATES TO RESTART FILE AT STEP 8725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8725000 -37.6006 -43.7946 78.5876 -43.7944 -32.8432 -122.285 78.5871 -122.285 90.4771 GPRESSURE: 8725000 -48.8642 -81.5205 53.821 44.7395 67.8887 -83.8724 149.971 -140.063 112.767 PRESSAVG: 8725000 -2.19699 2.53291 -19.819 2.53296 -17.8215 -41.849 -19.8191 -41.849 23.9077 GPRESSAVG: 8725000 -2.14207 2.17716 -19.9577 2.88775 -17.9008 -42.7395 -19.6299 -41.4105 24.0492 TIMING: 8725000 CPU: 22950.1, 0.00292225/step Wall: 22950.1, 0.00292225/step, 1.03497 hours remaining, 212.367188 MB of memory in use. ENERGY: 8725000 602.1959 1855.9540 1832.5744 113.5379 -213025.2866 18131.1919 0.0000 0.0000 34492.6911 -155997.1413 298.6059 -190489.8325 -155903.5647 298.4135 6.6778 43.9304 561582.9658 1.2964 1.3354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8725000 PRESSURE: 8726000 -112.501 -82.0958 -18.3623 -82.0955 192.496 -39.7468 -18.3627 -39.7474 119.158 GPRESSURE: 8726000 -116.088 -40.6008 -19.1706 -109.126 266.745 -109.459 -88.4289 1.73308 150.71 PRESSAVG: 8726000 -19.3107 -14.1091 25.9471 -14.1092 9.0788 -16.618 25.947 -16.618 9.10681 GPRESSAVG: 8726000 -19.1415 -14.027 25.8997 -14.6024 9.11423 -16.5751 25.7418 -16.9432 9.21616 TIMING: 8726000 CPU: 22952.7, 0.00260905/step Wall: 22952.7, 0.00260905/step, 0.923314 hours remaining, 212.367188 MB of memory in use. ENERGY: 8726000 611.0602 1868.3871 1845.4273 111.2185 -212952.9652 18260.8489 0.0000 0.0000 34297.4774 -155958.5457 296.9159 -190256.0231 -155860.5139 298.7304 66.3841 100.4558 560647.9124 -0.3750 -0.2704 PRESSURE: 8727000 -68.9562 87.61 56.3876 87.6106 73.2621 124.253 56.3882 124.251 -8.22739 GPRESSURE: 8727000 -19.5965 48.9768 46.954 148.527 128.761 85.4471 56.9363 100.871 -17.3069 PRESSAVG: 8727000 -2.71875 16.2168 -10.4506 16.2168 -2.01831 -9.11975 -10.4506 -9.11977 12.9829 GPRESSAVG: 8727000 -2.83918 16.2458 -10.5292 16.7043 -2.00627 -8.95367 -10.6517 -8.81595 12.9695 TIMING: 8727000 CPU: 22955.3, 0.00259063/step Wall: 22955.3, 0.00259063/step, 0.916075 hours remaining, 212.421875 MB of memory in use. ENERGY: 8727000 634.9477 1850.6796 1878.5497 109.1892 -212707.5636 18013.5689 0.0000 0.0000 34413.0068 -155807.6217 297.9160 -190220.6285 -155711.8299 298.6918 -1.3072 30.6192 559696.4750 2.7486 2.7080 PRESSURE: 8728000 -111.116 145.886 179.122 145.887 -113.751 7.27193 179.122 7.27056 19.3905 GPRESSURE: 8728000 -35.2903 179.284 181.157 102.29 -114.591 12.1488 142.402 7.63614 35.2695 PRESSAVG: 8728000 -5.42377 2.26182 0.0791968 2.26177 0.419009 -34.136 0.0791754 -34.136 10.6944 GPRESSAVG: 8728000 -5.27841 2.21579 -0.0944743 1.70583 0.0824588 -34.1966 0.364446 -34.1048 10.6474 TIMING: 8728000 CPU: 22957.9, 0.00259947/step Wall: 22957.9, 0.00259947/step, 0.918479 hours remaining, 212.421875 MB of memory in use. ENERGY: 8728000 640.5374 1866.3844 1837.6871 105.5047 -212929.6704 18065.4082 0.0000 0.0000 34674.4526 -155739.6961 300.1794 -190414.1487 -155641.2964 299.5535 -68.4922 -38.2038 561609.6242 1.8966 1.8172 LDB: ============= START OF LOAD BALANCING ============== 22962 LDB: ============== END OF LOAD BALANCING =============== 22962 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22962 LDB: ============= START OF LOAD BALANCING ============== 22962.3 LDB: Largest compute 5797 load 0.025780 is 21.4% of average load 0.120284 LDB: Average compute 0.001359 is 1.1% of average load 0.120284 LDB: TIME 22962.3 LOAD: AVG 0.120284 MAX 0.165958 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 22962.3 LOAD: AVG 0.120284 MAX 0.165958 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 22962.3 LOAD: AVG 0.120284 MAX 0.165958 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: ============== END OF LOAD BALANCING =============== 22962.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22962.3 PRESSURE: 8729000 105.168 -155.491 64.2974 -155.49 138.211 81.6006 64.2982 81.5988 -11.2258 GPRESSURE: 8729000 76.2283 -139.944 34.3877 -145.574 204.462 -16.2769 79.2496 78.4903 50.1673 PRESSAVG: 8729000 4.16597 -13.5979 4.29908 -13.5978 1.77772 11.9979 4.29907 11.9979 -3.16421 GPRESSAVG: 8729000 4.06843 -13.3708 4.71187 -13.2757 1.93367 12.0359 4.74941 11.8336 -3.28177 TIMING: 8729000 CPU: 22960.5, 0.00260019/step Wall: 22960.5, 0.00260019/step, 0.918013 hours remaining, 211.457031 MB of memory in use. ENERGY: 8729000 644.4516 1856.7196 1855.2079 103.9155 -213178.1760 18371.3961 0.0000 0.0000 34485.1297 -155861.3556 298.5404 -190346.4853 -155769.5828 299.0456 77.3843 110.2858 562580.3740 0.9265 0.9068 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8730000 WRITING COORDINATES TO RESTART FILE AT STEP 8730000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8730000 32.7741 27.1195 -3.89044 27.12 -27.2569 -135.966 -3.89031 -135.965 -103.621 GPRESSURE: 8730000 63.4252 20.6579 -70.2289 82.2617 -30.9772 -37.7592 -16.3731 -138.978 -44.2005 PRESSAVG: 8730000 -1.64132 7.25622 0.54138 7.25623 -23.4095 -12.7948 0.541398 -12.7948 18.7819 GPRESSAVG: 8730000 -1.6906 7.20321 0.187593 7.57582 -23.7524 -12.734 0.376192 -12.8378 18.8815 TIMING: 8730000 CPU: 22963.1, 0.00262198/step Wall: 22963.1, 0.00262198/step, 0.924978 hours remaining, 211.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8730000 643.6090 1835.5997 1850.0518 100.2424 -212926.3636 18046.9843 0.0000 0.0000 34717.9077 -155731.9687 300.5556 -190449.8764 -155639.6273 298.8807 -32.7014 -3.9175 562863.5994 -2.0896 -2.1872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8730000 WRITING VELOCITIES TO RESTART FILE AT STEP 8730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8731000 -6.51622 146.832 -123.439 146.831 205.878 211.133 -123.438 211.132 -124.555 GPRESSURE: 8731000 5.85714 96.7235 -84.2512 174.166 189.88 260.147 -181.499 267.241 -29.5711 PRESSAVG: 8731000 -13.7777 15.5272 28.5061 15.5273 21.4915 21.3233 28.5061 21.3233 -1.59365 GPRESSAVG: 8731000 -13.9327 15.4256 28.7032 15.1534 21.6772 21.1815 28.4278 21.5805 -1.62892 TIMING: 8731000 CPU: 22965.7, 0.00259838/step Wall: 22965.7, 0.00259838/step, 0.915929 hours remaining, 211.582031 MB of memory in use. ENERGY: 8731000 621.9136 1835.2816 1842.1312 92.3853 -213453.7919 18246.7549 0.0000 0.0000 34590.0522 -156225.2731 299.4487 -190815.3253 -156128.6288 298.5710 24.9354 55.3887 560606.3181 2.0400 2.0385 PRESSURE: 8732000 -46.4753 -29.5773 -101.573 -29.5778 -183.245 -46.7262 -101.574 -46.7268 -244.941 GPRESSURE: 8732000 51.8342 30.8796 -78.3935 -34.8875 -172.178 -92.5179 -49.8911 -4.702 -247.054 PRESSAVG: 8732000 -18.1193 13.9903 -0.0134624 13.9903 19.845 54.4186 -0.0135078 54.4186 -0.375294 GPRESSAVG: 8732000 -17.7401 13.9506 -0.215524 14.2465 19.8821 54.8828 0.401317 54.2174 -0.489796 TIMING: 8732000 CPU: 22968.3, 0.00258625/step Wall: 22968.3, 0.00258625/step, 0.910936 hours remaining, 211.582031 MB of memory in use. ENERGY: 8732000 670.2504 1943.4948 1834.9746 115.4456 -212953.7493 18090.1807 0.0000 0.0000 34414.1095 -155885.2938 297.9256 -190299.4033 -155788.9054 298.4394 -158.2203 -122.4660 562100.9838 0.4501 0.5507 LDB: ============= START OF LOAD BALANCING ============== 22972.4 LDB: ============== END OF LOAD BALANCING =============== 22972.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22972.4 LDB: ============= START OF LOAD BALANCING ============== 22972.7 LDB: Largest compute 5797 load 0.025766 is 21.4% of average load 0.120339 LDB: Average compute 0.001357 is 1.1% of average load 0.120339 LDB: TIME 22972.7 LOAD: AVG 0.120339 MAX 0.167381 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 22972.7 LOAD: AVG 0.120339 MAX 0.167381 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 22972.7 LOAD: AVG 0.120339 MAX 0.167381 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22972.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22972.7 PRESSURE: 8733000 -40.8127 19.6852 -29.3859 19.6856 34.638 -140.168 -29.3844 -140.167 30.6857 GPRESSURE: 8733000 -0.161454 127.933 20.3585 -28.6308 42.2404 -197.473 -92.5067 -126.911 83.0111 PRESSAVG: 8733000 -3.49229 18.429 -24.7149 18.429 -15.571 11.6998 -24.7149 11.6998 11.1625 GPRESSAVG: 8733000 -3.5108 18.4293 -24.2225 18.5083 -15.5234 11.2779 -25.1888 11.8873 11.2037 TIMING: 8733000 CPU: 22970.9, 0.00261342/step Wall: 22970.9, 0.00261342/step, 0.91978 hours remaining, 212.039062 MB of memory in use. ENERGY: 8733000 645.5839 1899.9847 1830.0494 98.7908 -213053.0388 18165.5835 0.0000 0.0000 34361.7491 -156051.2974 297.4723 -190413.0466 -155955.3212 298.7989 8.1703 41.6967 562301.7221 -2.6336 -2.6101 PRESSURE: 8734000 -306.854 -69.2955 6.23422 -69.2971 104.697 -117.297 6.23443 -117.298 -66.3827 GPRESSURE: 8734000 -246.564 -8.67919 36.0596 -23.6157 114.592 -48.0722 16.6903 -141.967 -38.4607 PRESSAVG: 8734000 -59.9725 -16.4829 27.4766 -16.4829 46.0126 -23.1138 27.4766 -23.1139 17.8107 GPRESSAVG: 8734000 -60.1383 -16.3285 27.8576 -16.4756 46.0443 -23.0361 27.2292 -22.9379 17.8411 TIMING: 8734000 CPU: 22973.5, 0.00259503/step Wall: 22973.5, 0.00259503/step, 0.912584 hours remaining, 212.242188 MB of memory in use. ENERGY: 8734000 653.5397 1892.5190 1834.6022 114.7265 -213015.5643 18128.7170 0.0000 0.0000 34535.8464 -155855.6135 298.9795 -190391.4599 -155758.4218 298.4926 -89.5133 -56.8111 561066.1560 1.2836 1.2490 PRESSURE: 8735000 259.604 164.852 39.1805 164.851 -217.66 99.4616 39.1794 99.4622 77.4706 GPRESSURE: 8735000 193.732 83.0805 28.2588 113.722 -118.589 84.826 45.6742 198.656 141.078 PRESSAVG: 8735000 -23.6124 2.78611 -1.86634 2.78612 27.0658 5.96255 -1.86636 5.96256 9.25036 GPRESSAVG: 8735000 -23.6061 2.30742 -2.52619 2.77417 27.0581 6.29545 -1.13525 6.00905 9.2384 TIMING: 8735000 CPU: 22976.1, 0.00259812/step Wall: 22976.1, 0.00259812/step, 0.91295 hours remaining, 212.242188 MB of memory in use. ENERGY: 8735000 611.5058 1910.8120 1832.4312 103.8273 -212988.9929 18186.4755 0.0000 0.0000 34761.9271 -155582.0141 300.9367 -190343.9412 -155488.3499 299.1382 39.8047 72.0737 561896.5539 4.2346 4.2302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8735000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8735000 WRITING COORDINATES TO RESTART FILE AT STEP 8735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8736000 -256.509 67.1958 70.5099 67.1963 -189.17 33.9819 70.5096 33.9831 -220.729 GPRESSURE: 8736000 -169.597 84.1177 98.8406 48.716 -170.591 30.8244 83.6573 55.4688 -226.383 PRESSAVG: 8736000 21.5609 5.02956 29.3103 5.02961 -17.6745 -2.68404 29.3103 -2.68409 3.66253 GPRESSAVG: 8736000 21.5501 5.04197 29.7244 4.8666 -17.9311 -2.91469 29.1761 -2.5341 3.71243 TIMING: 8736000 CPU: 22978.9, 0.0028525/step Wall: 22978.9, 0.0028525/step, 1.00155 hours remaining, 212.242188 MB of memory in use. ENERGY: 8736000 639.8123 1872.0042 1852.1337 101.0495 -212643.3637 17813.5478 0.0000 0.0000 34486.2236 -155878.5927 298.5499 -190364.8163 -155787.3625 299.3164 -222.1359 -188.8568 562293.7713 2.5163 2.4438 LDB: ============= START OF LOAD BALANCING ============== 22983.1 LDB: ============== END OF LOAD BALANCING =============== 22983.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22983.1 LDB: ============= START OF LOAD BALANCING ============== 22983.3 LDB: Largest compute 5797 load 0.026136 is 21.7% of average load 0.120411 LDB: Average compute 0.001361 is 1.1% of average load 0.120411 LDB: TIME 22983.3 LOAD: AVG 0.120411 MAX 0.166735 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.004 MB LDB: TIME 22983.3 LOAD: AVG 0.120411 MAX 0.166735 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.203 MB LDB: TIME 22983.3 LOAD: AVG 0.120411 MAX 0.166735 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22983.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22983.3 PRESSURE: 8737000 -218.672 -143.47 37.0434 -143.472 -186.289 18.2324 37.0446 18.2318 39.9027 GPRESSURE: 8737000 -205.414 -141.742 22.3862 -116.006 -109.484 -27.8824 67.9662 23.9328 43.9515 PRESSAVG: 8737000 0.113708 -11.2343 21.2756 -11.2343 17.8632 10.5126 21.2756 10.5126 -13.3392 GPRESSAVG: 8737000 0.0592031 -11.1643 20.8683 -10.9761 17.7899 10.5944 21.4575 9.85995 -13.2802 TIMING: 8737000 CPU: 22981.5, 0.00260868/step Wall: 22981.5, 0.00260868/step, 0.915213 hours remaining, 210.953125 MB of memory in use. ENERGY: 8737000 631.1798 1919.2429 1843.8799 99.9468 -212550.3922 18080.4194 0.0000 0.0000 34569.6315 -155406.0919 299.2720 -189975.7234 -155311.2107 299.2347 -121.6863 -90.3157 563277.4159 1.5459 1.5229 PRESSURE: 8738000 -489.607 91.3753 109.943 91.3758 18.8052 -1.40934 109.943 -1.40716 -256.095 GPRESSURE: 8738000 -438.581 86.6758 56.1844 95.5132 48.8801 119.072 264.784 -89.7583 -233.266 PRESSAVG: 8738000 -5.55744 -6.43056 -5.63831 -6.43056 3.51883 8.15038 -5.63831 8.15039 8.64138 GPRESSAVG: 8738000 -5.71771 -6.33776 -5.66795 -6.51018 4.04049 8.23753 -5.67779 8.73858 8.48399 TIMING: 8738000 CPU: 22984.1, 0.00259854/step Wall: 22984.1, 0.00259854/step, 0.910933 hours remaining, 211.156250 MB of memory in use. ENERGY: 8738000 664.4493 1918.7884 1849.3909 104.0245 -212484.8871 17865.8936 0.0000 0.0000 34504.8676 -155577.4729 298.7113 -190082.3405 -155485.9770 299.9067 -242.2992 -207.6556 562749.0154 2.2009 2.2689 PRESSURE: 8739000 -28.849 -37.2725 -44.0812 -37.2731 133.353 100.281 -44.0806 100.282 50.8182 GPRESSURE: 8739000 22.8255 -59.9673 -44.6471 -2.75644 170.373 59.9267 -15.4942 60.7339 71.6733 PRESSAVG: 8739000 -5.2162 3.52848 -13.5224 3.5285 2.20439 12.6206 -13.5224 12.6206 -23.1337 GPRESSAVG: 8739000 -5.18174 3.46593 -13.5795 3.59507 1.84378 12.4881 -13.8424 12.2008 -22.6791 TIMING: 8739000 CPU: 22986.7, 0.00258394/step Wall: 22986.7, 0.00258394/step, 0.905098 hours remaining, 211.156250 MB of memory in use. ENERGY: 8739000 628.8749 1919.0956 1833.1771 110.7845 -213511.5125 18471.6204 0.0000 0.0000 34656.0473 -155891.9128 300.0201 -190547.9601 -155794.3780 299.2514 51.7740 88.2906 563505.7909 -8.7152 -8.6724 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8740000 WRITING COORDINATES TO RESTART FILE AT STEP 8740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8740000 -279.217 -58.7314 131.047 -58.7314 -280.609 -105.383 131.046 -105.382 -98.1996 GPRESSURE: 8740000 -230.25 -21.8319 153.898 -119.487 -219.964 -131.03 147.634 -176.931 -110.466 PRESSAVG: 8740000 44.5715 -8.78437 6.68079 -8.78437 13.8622 -5.8989 6.68076 -5.89889 -67.1281 GPRESSAVG: 8740000 44.7498 -8.82389 6.97333 -9.06479 13.8331 -5.73375 6.75217 -5.64933 -67.4766 TIMING: 8740000 CPU: 22989.4, 0.00265043/step Wall: 22989.4, 0.00265043/step, 0.927651 hours remaining, 211.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8740000 659.9970 1901.6525 1833.2407 112.4196 -213099.8597 17982.2926 0.0000 0.0000 34503.6933 -156106.5640 298.7011 -190610.2573 -156012.0086 298.2386 -219.3419 -186.8937 563529.1401 -2.8982 -2.9646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8740000 LDB: ============= START OF LOAD BALANCING ============== 22993.5 LDB: ============== END OF LOAD BALANCING =============== 22993.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22993.5 LDB: ============= START OF LOAD BALANCING ============== 22993.8 LDB: Largest compute 5797 load 0.024331 is 20.2% of average load 0.120372 LDB: Average compute 0.001357 is 1.1% of average load 0.120372 LDB: TIME 22993.8 LOAD: AVG 0.120372 MAX 0.165146 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.863 MB LDB: TIME 22993.8 LOAD: AVG 0.120372 MAX 0.165146 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: TIME 22993.8 LOAD: AVG 0.120372 MAX 0.165146 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: ============== END OF LOAD BALANCING =============== 22993.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22993.8 PRESSURE: 8741000 -126.146 -50.6643 90.6261 -50.6648 -127.403 138.77 90.6263 138.769 -61.7062 GPRESSURE: 8741000 -65.6771 16.1523 40.2993 84.9756 -100.247 135.846 56.3551 128.787 -56.8117 PRESSAVG: 8741000 -7.4796 -36.205 -20.6817 -36.205 20.8611 -13.0836 -20.6817 -13.0835 -8.64028 GPRESSAVG: 8741000 -7.32563 -36.3361 -21.0006 -36.0208 20.6624 -12.8174 -20.8755 -13.102 -8.67048 TIMING: 8741000 CPU: 22992, 0.00260993/step Wall: 22992, 0.00260993/step, 0.912751 hours remaining, 210.566406 MB of memory in use. ENERGY: 8741000 635.3292 1848.5060 1843.0414 111.0711 -212940.5887 18050.1918 0.0000 0.0000 34598.5013 -155853.9478 299.5219 -190452.4492 -155757.0293 298.3350 -105.0850 -74.2454 562813.7413 1.5804 1.5554 PRESSURE: 8742000 115.246 52.9926 155.764 52.9929 61.4576 -4.5299 155.764 -4.53094 -85.4291 GPRESSURE: 8742000 171.535 86.5777 92.6345 39.4886 97.6131 -67.8969 132.298 13.2358 -75.4824 PRESSAVG: 8742000 -30.8853 -20.1968 7.15299 -20.1968 20.8022 -10.6532 7.15301 -10.6533 4.3607 GPRESSAVG: 8742000 -31.2363 -20.8501 7.32072 -20.273 21.0949 -10.9691 7.40042 -10.4445 4.1468 TIMING: 8742000 CPU: 22994.6, 0.0025888/step Wall: 22994.6, 0.0025888/step, 0.904643 hours remaining, 210.765625 MB of memory in use. ENERGY: 8742000 602.3905 1880.1832 1866.3938 117.2302 -213187.9294 18123.9777 0.0000 0.0000 34677.8131 -155919.9409 300.2085 -190597.7540 -155827.6002 298.6414 30.4247 64.5553 561440.6257 -1.9075 -1.9982 PRESSURE: 8743000 -199.989 55.6301 30.3893 55.6304 -134.549 157.606 30.3895 157.606 153.421 GPRESSURE: 8743000 -163.239 7.60828 -30.7879 80.5172 -75.1772 128.863 70.7927 108.671 158.136 PRESSAVG: 8743000 15.5912 4.4428 -16.8925 4.4428 -26.7949 2.2665 -16.8925 2.26655 20.1292 GPRESSAVG: 8743000 15.618 4.93384 -16.8258 4.70617 -27.1054 2.48794 -16.4329 2.35043 20.0731 TIMING: 8743000 CPU: 22997.2, 0.00259696/step Wall: 22997.2, 0.00259696/step, 0.906773 hours remaining, 210.765625 MB of memory in use. ENERGY: 8743000 675.9614 1890.6645 1823.6441 110.5448 -212921.0186 18017.9819 0.0000 0.0000 34557.5484 -155844.6735 299.1674 -190402.2219 -155749.2903 298.7341 -60.3724 -26.7600 562820.2776 2.9752 2.8619 PRESSURE: 8744000 -56.4144 -63.7505 29.8382 -63.7513 16.0698 -110.999 29.8381 -110.998 41.7524 GPRESSURE: 8744000 -36.0458 -64.941 24.1892 -86.9722 100.467 -124.181 56.2321 -57.6379 27.5149 PRESSAVG: 8744000 14.8778 36.0106 -1.64403 36.0106 -13.1641 -2.52275 -1.64407 -2.52273 -0.09459 GPRESSAVG: 8744000 14.6011 36.1464 -1.94572 35.9632 -13.0772 -2.62018 -1.85092 -2.6955 0.0146546 TIMING: 8744000 CPU: 22999.8, 0.00259341/step Wall: 22999.8, 0.00259341/step, 0.90481 hours remaining, 210.765625 MB of memory in use. ENERGY: 8744000 608.7008 1870.7760 1838.1429 113.5222 -212760.7811 18031.0121 0.0000 0.0000 34862.2772 -155436.3499 301.8054 -190298.6271 -155347.9349 299.5928 0.4693 30.6454 562064.7723 0.5397 0.5128 LDB: ============= START OF LOAD BALANCING ============== 23003.9 LDB: ============== END OF LOAD BALANCING =============== 23003.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23003.9 LDB: ============= START OF LOAD BALANCING ============== 23004.2 LDB: Largest compute 5797 load 0.025701 is 21.4% of average load 0.120320 LDB: Average compute 0.001360 is 1.1% of average load 0.120320 LDB: TIME 23004.2 LOAD: AVG 0.12032 MAX 0.166398 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.566 MB LDB: TIME 23004.2 LOAD: AVG 0.12032 MAX 0.166398 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.637 MB LDB: TIME 23004.2 LOAD: AVG 0.12032 MAX 0.166398 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.637 MB LDB: ============== END OF LOAD BALANCING =============== 23004.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23004.2 PRESSURE: 8745000 176.562 49.9725 -203.506 49.9737 -80.4326 42.6602 -203.506 42.6608 11.5266 GPRESSURE: 8745000 260.324 86.0783 -228.329 34.4171 -112.027 -9.98099 -167.342 28.4783 50.7461 PRESSAVG: 8745000 21.2217 -8.47974 5.58107 -8.47974 9.39028 -1.06587 5.58107 -1.06587 -27.2081 GPRESSAVG: 8745000 21.0788 -8.53654 5.79381 -8.63611 9.69867 -1.31461 5.62783 -0.527361 -27.0034 TIMING: 8745000 CPU: 23002.4, 0.00260802/step Wall: 23002.4, 0.00260802/step, 0.909185 hours remaining, 211.539062 MB of memory in use. ENERGY: 8745000 626.0738 1914.5006 1847.7372 127.2340 -213211.8759 18280.9780 0.0000 0.0000 34861.5291 -155553.8233 301.7989 -190415.3524 -155465.8691 299.6618 35.8854 66.3477 561490.0747 1.1346 1.2580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8745000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8745000 WRITING COORDINATES TO RESTART FILE AT STEP 8745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8746000 221.442 -115.59 97.8891 -115.59 56.7075 26.192 97.889 26.1921 -42.5571 GPRESSURE: 8746000 258.997 -169.139 161.366 -78.2235 60.7815 165.421 102.566 6.3953 6.61141 PRESSAVG: 8746000 14.7544 6.60468 -11.47 6.60463 -28.3141 23.5762 -11.47 23.5762 18.1665 GPRESSAVG: 8746000 14.9174 6.1782 -11.3561 7.2953 -28.6115 24.1615 -11.7348 22.9737 18.1243 TIMING: 8746000 CPU: 23005.3, 0.00297415/step Wall: 23005.3, 0.00297415/step, 1.03599 hours remaining, 211.742188 MB of memory in use. ENERGY: 8746000 652.8300 1820.2825 1815.5878 101.8644 -212676.2800 18200.6564 0.0000 0.0000 34604.0889 -155480.9700 299.5703 -190085.0589 -155379.9313 299.7235 78.5307 108.7968 563252.6724 1.5356 1.4768 PRESSURE: 8747000 -190.21 109.385 -94.3855 109.384 110.518 -71.2002 -94.3856 -71.1995 111.181 GPRESSURE: 8747000 -172.417 94.4115 -121.843 160.218 166.4 -86.4562 -167.258 -37.5126 148.884 PRESSAVG: 8747000 8.57858 -14.3848 7.2534 -14.3848 2.80099 11.1572 7.2534 11.1572 8.74943 GPRESSAVG: 8747000 8.4491 -14.6768 7.53394 -14.6871 2.77904 11.4884 6.80336 11.2003 8.92356 TIMING: 8747000 CPU: 23007.9, 0.0025873/step Wall: 23007.9, 0.0025873/step, 0.900522 hours remaining, 211.941406 MB of memory in use. ENERGY: 8747000 633.6808 1887.2945 1857.9240 94.5488 -213025.4722 18150.4616 0.0000 0.0000 34915.9908 -155485.5717 302.2704 -190401.5625 -155400.1001 300.0439 10.4964 47.6222 561652.5463 6.7097 6.7172 PRESSURE: 8748000 -70.5803 129.141 -11.1421 129.139 -111.261 32.542 -11.1426 32.5419 93.2542 GPRESSURE: 8748000 -0.113832 144.623 2.01788 107.832 -72.068 42.7992 -74.2966 55.8364 88.5716 PRESSAVG: 8748000 -0.574448 -16.6865 -17.6378 -16.6865 31.5031 0.266448 -17.6378 0.266423 -14.0326 GPRESSAVG: 8748000 -0.578213 -16.2227 -17.8742 -16.9389 31.3953 -0.120525 -17.0531 0.255122 -14.1113 TIMING: 8748000 CPU: 23010.5, 0.00258895/step Wall: 23010.5, 0.00258895/step, 0.900378 hours remaining, 211.941406 MB of memory in use. ENERGY: 8748000 636.2861 1846.5928 1828.1604 95.4638 -213234.1808 18330.3338 0.0000 0.0000 34562.2991 -155935.0448 299.2085 -190497.3439 -155833.1900 299.0024 -29.5291 5.4633 561639.1915 5.6320 5.5686 LDB: ============= START OF LOAD BALANCING ============== 23014.7 LDB: ============== END OF LOAD BALANCING =============== 23014.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23014.7 LDB: ============= START OF LOAD BALANCING ============== 23014.9 LDB: Largest compute 5797 load 0.025682 is 21.4% of average load 0.120279 LDB: Average compute 0.001365 is 1.1% of average load 0.120279 LDB: TIME 23014.9 LOAD: AVG 0.120279 MAX 0.166736 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 23014.9 LOAD: AVG 0.120279 MAX 0.166736 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 23014.9 LOAD: AVG 0.120279 MAX 0.166736 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: ============== END OF LOAD BALANCING =============== 23014.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23014.9 PRESSURE: 8749000 -71.7865 4.95088 -75.6205 4.95139 -246.596 -16.4117 -75.6207 -16.4117 -135.807 GPRESSURE: 8749000 -56.1944 78.9149 -78.7053 24.908 -212.714 -17.6363 -98.7146 -10.0039 -93.6751 PRESSAVG: 8749000 53.0857 -5.50957 -8.09199 -5.50954 -21.893 -13.5931 -8.092 -13.5931 -24.0348 GPRESSAVG: 8749000 52.9685 -5.1192 -7.86779 -5.52947 -21.7832 -13.5984 -8.0063 -13.5402 -24.0588 TIMING: 8749000 CPU: 23013.1, 0.00261593/step Wall: 23013.1, 0.00261593/step, 0.909034 hours remaining, 211.464844 MB of memory in use. ENERGY: 8749000 631.0116 1892.2819 1842.4955 112.9194 -213153.3802 17844.6219 0.0000 0.0000 34375.3250 -156454.7249 297.5898 -190830.0499 -156365.0769 298.1777 -151.3965 -120.8612 560985.7627 2.3860 2.3755 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8750000 WRITING COORDINATES TO RESTART FILE AT STEP 8750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8750000 25.0734 120.543 117.481 120.543 -50.1767 -103.215 117.48 -103.213 -19.9659 GPRESSURE: 8750000 79.0859 124.866 90.7372 154.068 -21.1722 -77.6856 79.9631 -88.7415 -8.59516 PRESSAVG: 8750000 5.44349 27.9082 -14.6241 27.9082 10.7662 14.234 -14.6241 14.234 -17.5032 GPRESSAVG: 8750000 5.0996 27.5095 -14.9039 27.8542 10.7055 14.2451 -14.3173 14.2359 -17.353 TIMING: 8750000 CPU: 23015.7, 0.0026054/step Wall: 23015.7, 0.0026054/step, 0.904652 hours remaining, 211.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8750000 617.0268 1952.0584 1847.5001 121.1907 -213539.5113 18214.9245 0.0000 0.0000 34306.3529 -156480.4579 296.9927 -190786.8108 -156385.2998 297.0734 -15.0230 16.4395 560423.0402 -0.4312 -0.5159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8750000 PRESSURE: 8751000 -22.8346 -19.1066 -111.921 -19.1081 166.665 -48.4889 -111.92 -48.49 12.4725 GPRESSURE: 8751000 -33.0718 -100.752 -150.452 -27.6133 220.84 -15.6235 -31.7013 -156.608 72.4356 PRESSAVG: 8751000 22.1647 -7.45373 -8.78645 -7.45374 27.2176 -1.64697 -8.78646 -1.64703 -24.8501 GPRESSAVG: 8751000 22.4786 -7.32033 -8.41499 -7.47906 27.2474 -1.93267 -9.33381 -1.80403 -25.4827 TIMING: 8751000 CPU: 23018.3, 0.00259251/step Wall: 23018.3, 0.00259251/step, 0.899459 hours remaining, 211.605469 MB of memory in use. ENERGY: 8751000 623.3534 1837.5516 1830.6456 106.4437 -213163.6713 18136.4231 0.0000 0.0000 34397.2650 -156231.9889 297.7798 -190629.2539 -156133.4480 297.9947 52.1009 86.7345 558312.3901 8.1774 8.0811 PRESSURE: 8752000 96.0684 145.916 -146.162 145.916 -45.0391 -55.5757 -146.162 -55.575 -86.9915 GPRESSURE: 8752000 155.631 99.091 -141.984 151.351 -70.0752 -27.4577 -88.3102 -169.854 -16.4906 PRESSAVG: 8752000 3.8149 -7.67641 -5.48009 -7.67642 23.9008 -26.5393 -5.48001 -26.5393 -39.8369 GPRESSAVG: 8752000 3.66032 -7.98937 -5.72706 -7.3262 23.8022 -26.6805 -5.11849 -26.2899 -39.3983 TIMING: 8752000 CPU: 23020.9, 0.00259386/step Wall: 23020.9, 0.00259386/step, 0.899205 hours remaining, 211.605469 MB of memory in use. ENERGY: 8752000 614.7165 1887.7537 1842.8508 106.8848 -213007.8301 18118.7374 0.0000 0.0000 34523.9784 -155912.9084 298.8767 -190436.8868 -155812.3244 298.7091 -11.9874 23.0217 561278.9308 -4.0404 -3.9786 LDB: ============= START OF LOAD BALANCING ============== 23025.1 LDB: ============== END OF LOAD BALANCING =============== 23025.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23025.1 LDB: ============= START OF LOAD BALANCING ============== 23025.3 LDB: Largest compute 5797 load 0.025780 is 21.4% of average load 0.120331 LDB: Average compute 0.001356 is 1.1% of average load 0.120331 LDB: TIME 23025.3 LOAD: AVG 0.120331 MAX 0.16602 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.816 MB LDB: TIME 23025.3 LOAD: AVG 0.120331 MAX 0.16602 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.84 MB LDB: TIME 23025.3 LOAD: AVG 0.120331 MAX 0.16602 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.84 MB LDB: ============== END OF LOAD BALANCING =============== 23025.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23025.3 PRESSURE: 8753000 -127.733 137.296 -96.3676 137.294 201.226 -168.275 -96.3679 -168.273 -126.007 GPRESSURE: 8753000 -115.724 161.176 -189.04 157.419 193.488 -113.723 -81.7375 -219.453 -43.1293 PRESSAVG: 8753000 -4.97133 47.9662 -1.53608 47.9662 51.2843 -40.5557 -1.53609 -40.5556 -34.6959 GPRESSAVG: 8753000 -5.00649 48.0874 -1.15011 47.4303 51.3646 -39.8843 -1.5501 -40.4268 -34.5046 TIMING: 8753000 CPU: 23023.5, 0.00260321/step Wall: 23023.5, 0.00260321/step, 0.901724 hours remaining, 212.074219 MB of memory in use. ENERGY: 8753000 658.1910 1882.7356 1831.6512 119.8039 -212942.2495 18189.1425 0.0000 0.0000 34585.2582 -155675.4671 299.4072 -190260.7253 -155575.2613 299.4084 -17.5048 11.5450 562128.2128 3.8724 3.9512 PRESSURE: 8754000 -19.2003 291.392 83.9743 291.393 26.2045 42.038 83.975 42.0389 74.7647 GPRESSURE: 8754000 44.2775 279.608 68.2429 281.739 48.8832 -12.7058 90.2286 92.9345 94.0608 PRESSAVG: 8754000 -0.369212 32.6154 4.84238 32.6154 13.926 -24.7602 4.84238 -24.7602 -23.5519 GPRESSAVG: 8754000 -0.291356 32.7574 4.36847 32.9387 14.0804 -24.7199 4.50884 -25.0235 -23.7677 TIMING: 8754000 CPU: 23026.1, 0.00258836/step Wall: 23026.1, 0.00258836/step, 0.89586 hours remaining, 212.144531 MB of memory in use. ENERGY: 8754000 637.6278 1884.0717 1830.9685 106.6581 -212677.4695 18232.7048 0.0000 0.0000 34782.2485 -155203.1899 301.1126 -189985.4385 -155107.7009 299.9372 27.2563 62.4072 563887.4959 -3.3317 -3.3262 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8755000 WRITING COORDINATES TO RESTART FILE AT STEP 8755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8755000 -125.527 -101.238 -5.41871 -101.239 22.7382 24.893 -5.41888 24.8932 -138.027 GPRESSURE: 8755000 -128.571 -139.019 78.0364 -81.8501 87.0381 7.94141 -79.9437 -77.4108 -96.6759 PRESSAVG: 8755000 1.43499 1.0684 11.6192 1.06839 19.6523 -9.42578 11.6192 -9.42583 -15.6134 GPRESSAVG: 8755000 1.27088 1.31535 11.9362 0.944512 19.7128 -9.88555 11.6204 -9.55396 -15.3625 TIMING: 8755000 CPU: 23028.8, 0.00265767/step Wall: 23028.8, 0.00265767/step, 0.919109 hours remaining, 212.269531 MB of memory in use. ENERGY: 8755000 633.0147 1900.9935 1841.7025 94.7540 -212512.8705 17933.8499 0.0000 0.0000 34644.6682 -155463.8877 299.9216 -190108.5559 -155366.1020 300.4707 -80.2722 -46.0697 564193.7125 1.8246 1.8737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8755000 PRESSURE: 8756000 -131.507 -42.5993 31.4946 -42.6014 235.735 -47.8769 31.4942 -47.876 78.82 GPRESSURE: 8756000 -77.207 -31.6457 53.1026 -39.6352 196.646 -12.1668 86.0227 -12.7723 167.994 PRESSAVG: 8756000 -24.8529 -9.66927 11.9898 -9.66929 9.68554 1.96421 11.9898 1.96416 7.27637 GPRESSAVG: 8756000 -25.0398 -10.2065 12.2324 -9.79204 9.5849 1.81906 11.927 2.16543 7.28372 TIMING: 8756000 CPU: 23031.4, 0.00259767/step Wall: 23031.4, 0.00259767/step, 0.89764 hours remaining, 212.269531 MB of memory in use. ENERGY: 8756000 652.9024 1841.2309 1860.2504 108.6377 -212601.5163 18017.4733 0.0000 0.0000 34956.2173 -155164.8044 302.6187 -190121.0217 -155070.6474 300.1053 61.0158 95.8110 561196.9773 -2.6303 -2.7237 LDB: ============= START OF LOAD BALANCING ============== 23035.5 LDB: ============== END OF LOAD BALANCING =============== 23035.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23035.5 LDB: ============= START OF LOAD BALANCING ============== 23035.8 LDB: Largest compute 5797 load 0.026141 is 21.7% of average load 0.120408 LDB: Average compute 0.001363 is 1.1% of average load 0.120408 LDB: TIME 23035.8 LOAD: AVG 0.120408 MAX 0.167247 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.238 MB LDB: TIME 23035.8 LOAD: AVG 0.120408 MAX 0.167247 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.238 MB LDB: TIME 23035.8 LOAD: AVG 0.120408 MAX 0.167247 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.238 MB LDB: ============== END OF LOAD BALANCING =============== 23035.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23035.8 PRESSURE: 8757000 68.7609 111.13 -106.421 111.13 36.3757 123.179 -106.42 123.179 -31.1325 GPRESSURE: 8757000 96.739 -6.37856 -52.9824 139.949 56.9575 148.434 -19.2646 56.054 17.0097 PRESSAVG: 8757000 35.8529 -25.1834 26.7316 -25.1834 -10.3518 -24.4223 26.7316 -24.4222 -22.6547 GPRESSAVG: 8757000 35.9267 -25.1498 26.6034 -25.1449 -10.1958 -24.489 26.841 -24.0424 -23.0167 TIMING: 8757000 CPU: 23034, 0.002597/step Wall: 23034, 0.002597/step, 0.896687 hours remaining, 213.203125 MB of memory in use. ENERGY: 8757000 649.0072 1918.4802 1844.9748 110.3013 -212737.5400 18126.1819 0.0000 0.0000 34714.7579 -155373.8366 300.5283 -190088.5945 -155282.3994 300.6663 24.6680 56.9021 562575.6096 0.9488 0.9047 PRESSURE: 8758000 -96.0238 80.5843 45.1209 80.5849 -244.394 -63.9881 45.1205 -63.9871 -201.142 GPRESSURE: 8758000 -28.0827 159.462 46.717 -22.9835 -208.563 -25.6977 80.4089 -112.118 -212.321 PRESSAVG: 8758000 -17.8416 -7.11511 -10.8335 -7.11514 15.9491 7.54781 -10.8335 7.54775 -3.22773 GPRESSAVG: 8758000 -17.8191 -6.71335 -11.213 -6.97002 15.7491 7.71192 -10.4492 7.73058 -3.04076 TIMING: 8758000 CPU: 23036.5, 0.00258557/step Wall: 23036.5, 0.00258557/step, 0.892023 hours remaining, 213.273438 MB of memory in use. ENERGY: 8758000 621.6856 1922.2996 1829.7808 105.6775 -212798.1336 17952.3624 0.0000 0.0000 34655.8177 -155710.5101 300.0181 -190366.3278 -155615.9936 299.6560 -180.5199 -149.6555 562050.9932 -1.7067 -1.7036 PRESSURE: 8759000 -166.518 168.965 13.3664 168.966 392.438 75.7567 13.3657 75.7574 117.13 GPRESSURE: 8759000 -154.044 90.4875 7.15375 209.235 445.24 89.6837 5.23066 61.6165 154.708 PRESSAVG: 8759000 31.2203 17.6116 -5.38873 17.6115 -21.5101 2.88467 -5.38877 2.88465 12.3642 GPRESSAVG: 8759000 31.2697 17.3469 -5.26012 17.662 -21.3921 2.82434 -5.40766 2.53154 12.1704 TIMING: 8759000 CPU: 23039.1, 0.00258599/step Wall: 23039.1, 0.00258599/step, 0.891447 hours remaining, 213.273438 MB of memory in use. ENERGY: 8759000 651.3097 1896.8092 1833.1546 108.2240 -212992.6724 18262.0689 0.0000 0.0000 34473.7173 -155767.3888 298.4416 -190241.1060 -155678.1980 298.9458 114.3497 148.6344 560458.9756 7.3581 7.3493 PRESSURE: 8760000 -135.129 -13.9336 49.9486 -13.9339 -110.68 72.1136 49.9481 72.1145 -62.3715 GPRESSURE: 8760000 -102.007 27.5461 111.015 -71.4054 -133.984 87.1684 82.0831 117.633 15.1752 PRESSAVG: 8760000 -18.6128 -14.4573 -10.8373 -14.4573 6.70597 -8.2982 -10.8373 -8.29821 -1.89232 GPRESSAVG: 8760000 -18.7865 -14.1841 -10.4673 -14.9526 6.96074 -8.0825 -10.8311 -8.64362 -2.15281 TIMING: 8760000 CPU: 23041.7, 0.00259748/step Wall: 23041.7, 0.00259748/step, 0.894689 hours remaining, 213.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8760000 626.6656 1923.2474 1838.0627 115.2782 -212884.3140 18079.3275 0.0000 0.0000 34717.8325 -155583.9001 300.5549 -190301.7326 -155483.0114 300.1475 -102.7268 -73.6055 562187.6631 -4.5997 -4.6595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8760000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8760000 WRITING COORDINATES TO RESTART FILE AT STEP 8760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23045.9 LDB: ============== END OF LOAD BALANCING =============== 23045.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23045.9 LDB: ============= START OF LOAD BALANCING ============== 23046.2 LDB: Largest compute 5797 load 0.024825 is 20.6% of average load 0.120368 LDB: Average compute 0.001365 is 1.1% of average load 0.120368 LDB: TIME 23046.2 LOAD: AVG 0.120368 MAX 0.166707 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.172 MB LDB: TIME 23046.2 LOAD: AVG 0.120368 MAX 0.166707 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: TIME 23046.2 LOAD: AVG 0.120368 MAX 0.166707 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23046.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23046.2 PRESSURE: 8761000 -167.619 -179.087 103.717 -179.086 273.993 -9.81137 103.718 -9.81207 -8.48948 GPRESSURE: 8761000 -54.6551 -103.227 143.759 -156.363 253.824 -27.7118 104.098 -12.1006 3.97008 PRESSAVG: 8761000 -4.91962 19.3422 -7.74712 19.3421 1.283 -8.41123 -7.74713 -8.41123 2.44408 GPRESSAVG: 8761000 -4.87102 19.4984 -7.97692 18.9551 1.06039 -8.7767 -7.80251 -7.91524 2.75622 TIMING: 8761000 CPU: 23044.4, 0.00264549/step Wall: 23044.4, 0.00264549/step, 0.91049 hours remaining, 211.062500 MB of memory in use. ENERGY: 8761000 655.7931 1881.1175 1853.6893 111.1322 -213247.9558 18209.0322 0.0000 0.0000 34602.4285 -155934.7629 299.5559 -190537.1914 -155842.5585 299.0317 32.6282 67.7129 560954.1162 -0.3975 -0.3515 PRESSURE: 8762000 175.338 -66.0519 15.2358 -66.0525 188.937 161.424 15.235 161.422 -19.4098 GPRESSURE: 8762000 180.823 -115.536 -15.3663 43.1835 245.147 191.214 20.9954 87.7376 29.5745 PRESSAVG: 8762000 10.7208 -2.03076 21.1736 -2.03074 6.28422 -11.8467 21.1736 -11.8466 -7.98559 GPRESSAVG: 8762000 10.7804 -2.49865 20.7152 -1.57208 5.95848 -12.0061 21.2587 -12.024 -7.81822 TIMING: 8762000 CPU: 23047, 0.00259481/step Wall: 23047, 0.00259481/step, 0.892328 hours remaining, 211.320312 MB of memory in use. ENERGY: 8762000 656.9111 1841.3869 1844.2459 109.1751 -213131.3419 18167.3315 0.0000 0.0000 34903.6239 -155608.6675 302.1634 -190512.2914 -155506.8826 299.8540 114.9549 151.8481 559095.0697 3.0065 2.9736 PRESSURE: 8763000 -290.63 90.829 -66.6731 90.8304 -164.432 -121.738 -66.6731 -121.739 130.68 GPRESSURE: 8763000 -217.125 36.5784 -69.6422 180.734 -113.771 -70.6798 -15.8859 -102.759 98.8311 PRESSAVG: 8763000 7.16795 -1.89291 -1.9907 -1.8929 -7.51474 22.421 -1.99075 22.421 -1.72909 GPRESSAVG: 8763000 7.18071 -1.32773 -1.99984 -1.92395 -7.25976 22.5063 -2.00823 22.3286 -1.98921 TIMING: 8763000 CPU: 23049.6, 0.0025913/step Wall: 23049.6, 0.0025913/step, 0.890399 hours remaining, 211.320312 MB of memory in use. ENERGY: 8763000 640.5863 1902.7522 1825.2711 96.4987 -212765.1398 17860.8365 0.0000 0.0000 34516.5718 -155922.6231 298.8126 -190439.1949 -155830.4614 300.1291 -108.1272 -77.3551 561584.7532 -0.6920 -0.6894 PRESSURE: 8764000 131.654 -95.8089 -121.43 -95.8096 45.3314 1.29939 -121.429 1.30111 80.1175 GPRESSURE: 8764000 160.557 -15.4963 -130.332 -202.441 70.1165 14.8423 -15.1123 -82.4603 132.8 PRESSAVG: 8764000 40.1426 13.5168 -8.3585 13.5168 -5.37152 14.0627 -8.35852 14.0627 -26.6401 GPRESSAVG: 8764000 40.0086 13.3925 -8.02888 13.5049 -5.29782 14.4842 -8.25771 13.7048 -26.6658 TIMING: 8764000 CPU: 23052.2, 0.0025975/step Wall: 23052.2, 0.0025975/step, 0.89181 hours remaining, 211.320312 MB of memory in use. ENERGY: 8764000 618.5867 1864.5348 1843.3169 103.4027 -213386.2416 18295.5087 0.0000 0.0000 34605.0716 -156055.8204 299.5788 -190660.8919 -155960.2669 298.4721 85.7009 121.1578 561584.8060 2.7103 2.6816 LDB: ============= START OF LOAD BALANCING ============== 23056.3 LDB: ============== END OF LOAD BALANCING =============== 23056.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23056.3 LDB: ============= START OF LOAD BALANCING ============== 23056.6 LDB: Largest compute 5797 load 0.024702 is 20.5% of average load 0.120410 LDB: Average compute 0.001362 is 1.1% of average load 0.120410 LDB: TIME 23056.6 LOAD: AVG 0.12041 MAX 0.166034 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.395 MB LDB: TIME 23056.6 LOAD: AVG 0.12041 MAX 0.166034 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 23056.6 LOAD: AVG 0.12041 MAX 0.166034 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23056.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23056.6 PRESSURE: 8765000 5.41671 -59.7054 7.75106 -59.7063 124.303 130.415 7.75174 130.415 -24.8622 GPRESSURE: 8765000 55.4786 -107.96 38.8359 -55.9343 82.7401 95.4026 49.2431 147.538 64.5239 PRESSAVG: 8765000 25.0812 8.28614 16.1963 8.28613 -24.8709 -16.9191 16.1963 -16.9191 14.8067 GPRESSAVG: 8765000 25.1849 8.11503 15.9058 8.11552 -24.8855 -16.7835 15.9225 -17.0309 14.8329 TIMING: 8765000 CPU: 23054.8, 0.0026078/step Wall: 23054.8, 0.0026078/step, 0.894619 hours remaining, 210.687500 MB of memory in use. ENERGY: 8765000 646.8787 1822.5749 1826.9849 106.5977 -213076.2076 18231.3040 0.0000 0.0000 34541.2683 -155900.5991 299.0264 -190441.8674 -155806.7810 298.6103 34.9525 67.5809 561300.0767 5.0057 5.0441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8765000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8765000 WRITING COORDINATES TO RESTART FILE AT STEP 8765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8766000 -32.7658 -22.0105 -21.3827 -22.0092 -221.409 -61.3135 -21.3832 -61.3135 -149.683 GPRESSURE: 8766000 -46.6044 -81.1116 61.8112 -7.50964 -162.137 14.1557 -63.8614 -60.8234 -89.0767 PRESSAVG: 8766000 -3.74752 -8.33685 11.8443 -8.33688 23.605 -21.9194 11.8442 -21.9194 -20.8373 GPRESSAVG: 8766000 -3.61604 -8.4945 12.0345 -7.97772 23.4913 -22.5481 11.7869 -21.0942 -21.1311 TIMING: 8766000 CPU: 23057.4, 0.00260784/step Wall: 23057.4, 0.00260784/step, 0.89391 hours remaining, 210.886719 MB of memory in use. ENERGY: 8766000 649.8275 1835.4698 1830.1114 91.4370 -212904.5753 18062.7517 0.0000 0.0000 34450.3645 -155984.6134 298.2395 -190434.9779 -155883.6713 298.7535 -134.6192 -99.2728 560043.0733 -0.3266 -0.4186 PRESSURE: 8767000 79.3282 -22.1672 -181.97 -22.1677 -79.201 90.2861 -181.97 90.2873 -82.4203 GPRESSURE: 8767000 134.633 -20.808 -88.0035 -100.695 -59.1668 127.659 -216.793 62.8949 -71.235 PRESSAVG: 8767000 10.3929 -8.89702 -4.46115 -8.89704 -9.02525 -13.7036 -4.46114 -13.7035 -0.524914 GPRESSAVG: 8767000 10.0692 -9.04338 -4.64308 -9.13881 -8.94433 -13.5331 -3.96 -14.2722 -0.419248 TIMING: 8767000 CPU: 23060, 0.00258126/step Wall: 23060, 0.00258126/step, 0.884082 hours remaining, 210.886719 MB of memory in use. ENERGY: 8767000 608.4055 1903.8462 1836.5170 106.3934 -213630.4663 18262.3310 0.0000 0.0000 34637.1622 -156275.8110 299.8566 -190912.9732 -156182.7853 298.4637 -27.4310 1.4105 560843.1995 0.2809 0.2352 PRESSURE: 8768000 107.695 -229.366 -166.783 -229.366 107.328 88.6894 -166.783 88.6888 143.442 GPRESSURE: 8768000 131.344 -165.85 -140.541 -218.778 153.943 132.794 -248.829 30.8129 174.108 PRESSAVG: 8768000 -39.7892 -3.71482 23.3881 -3.71487 14.8477 -9.64712 23.3881 -9.64712 31.6947 GPRESSAVG: 8768000 -39.9837 -3.66807 23.5578 -3.49115 14.9549 -9.7787 22.8916 -9.50918 31.7344 TIMING: 8768000 CPU: 23062.5, 0.00258685/step Wall: 23062.5, 0.00258685/step, 0.885278 hours remaining, 210.886719 MB of memory in use. ENERGY: 8768000 617.8449 1847.3470 1831.2873 98.2533 -213331.8424 18491.0785 0.0000 0.0000 34435.0409 -156010.9906 298.1068 -190446.0315 -155915.8798 298.4919 119.4884 153.1318 561602.5339 2.2510 2.2352 LDB: ============= START OF LOAD BALANCING ============== 23066.7 LDB: ============== END OF LOAD BALANCING =============== 23066.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23066.7 LDB: ============= START OF LOAD BALANCING ============== 23066.9 LDB: Largest compute 5797 load 0.026894 is 22.3% of average load 0.120341 LDB: Average compute 0.001360 is 1.1% of average load 0.120341 LDB: TIME 23067 LOAD: AVG 0.120341 MAX 0.16754 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.137 MB LDB: TIME 23067 LOAD: AVG 0.120341 MAX 0.16754 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.137 MB LDB: TIME 23067 LOAD: AVG 0.120341 MAX 0.16754 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23067 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23067 PRESSURE: 8769000 67.1908 133.03 -183.306 133.03 147.874 -61.3961 -183.306 -61.396 -1.9128 GPRESSURE: 8769000 44.0397 189.197 -210.931 86.2375 190.9 -88.4151 -168.996 -78.2378 70.7112 PRESSAVG: 8769000 0.871541 -68.7625 -7.94824 -68.7626 2.45086 29.0108 -7.94827 29.0108 -1.26248 GPRESSAVG: 8769000 0.879526 -68.628 -7.87934 -68.877 2.38519 29.3272 -7.63548 28.8255 -1.36501 TIMING: 8769000 CPU: 23065.2, 0.00260707/step Wall: 23065.2, 0.00260707/step, 0.891473 hours remaining, 210.308594 MB of memory in use. ENERGY: 8769000 639.3280 1881.4538 1851.2324 112.9527 -213335.7636 18395.9007 0.0000 0.0000 34377.7373 -156077.1587 297.6107 -190454.8960 -155981.2149 298.5141 71.0507 101.8837 562363.8652 0.6866 0.6332 PRESSURE: 8770000 -343.315 106.39 -20.5259 106.389 -104.585 0.378316 -20.5252 0.378075 -249.77 GPRESSURE: 8770000 -323.79 115.413 -75.1976 -14.631 -93.4101 45.8905 -62.03 20.7034 -192.314 PRESSAVG: 8770000 -16.8932 -32.2947 12.1589 -32.2947 19.1089 12.6862 12.1589 12.6862 -0.824636 GPRESSAVG: 8770000 -16.7116 -32.4855 11.9185 -32.3698 19.041 12.3519 12.314 12.8718 -0.90614 TIMING: 8770000 CPU: 23067.7, 0.00259/step Wall: 23067.7, 0.00259/step, 0.884918 hours remaining, 210.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8770000 658.4738 1851.8059 1859.6039 103.6911 -213095.2790 17897.2737 0.0000 0.0000 34542.4733 -156181.9572 299.0368 -190724.4305 -156093.2346 298.2412 -232.5566 -203.1714 562379.6814 0.4637 0.4744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8770000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8770000 WRITING COORDINATES TO RESTART FILE AT STEP 8770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8771000 -136.21 -92.9263 180.493 -92.9274 -102.347 57.6251 180.493 57.625 97.5547 GPRESSURE: 8771000 -74.9622 -44.1164 184.371 -56.8521 -78.1924 122.854 187.239 47.8622 110.292 PRESSAVG: 8771000 2.61136 -2.96634 32.8256 -2.96636 -24.7155 11.4239 32.8256 11.4239 28.9828 GPRESSAVG: 8771000 2.56096 -2.6491 32.6308 -3.07061 -24.7007 11.2787 32.8555 11.2122 29.1859 TIMING: 8771000 CPU: 23070.4, 0.00264424/step Wall: 23070.4, 0.00264424/step, 0.902716 hours remaining, 210.378906 MB of memory in use. ENERGY: 8771000 611.0839 1892.2789 1849.9442 117.1177 -212771.9788 17927.9748 0.0000 0.0000 34509.5329 -155864.0464 298.7517 -190373.5793 -155775.4499 298.5237 -47.0008 -14.2877 560355.0764 2.2929 2.3487 PRESSURE: 8772000 260.073 87.5372 -30.6817 87.5371 187.016 -112.872 -30.6836 -112.873 150.856 GPRESSURE: 8772000 272.645 124.507 -48.7604 117.648 242.798 -102.022 -47.3271 -73.1281 169.188 PRESSAVG: 8772000 3.39057 4.58917 -7.40989 4.58915 39.3114 31.2061 -7.40993 31.2061 -13.327 GPRESSAVG: 8772000 3.36402 3.98338 -6.62935 4.6909 39.4142 31.546 -7.98299 30.953 -13.2709 TIMING: 8772000 CPU: 23073, 0.0025834/step Wall: 23073, 0.0025834/step, 0.881227 hours remaining, 210.378906 MB of memory in use. ENERGY: 8772000 628.0765 1916.4816 1855.4075 113.2813 -213161.5168 18544.3815 0.0000 0.0000 34439.5180 -155664.3704 298.1456 -190103.8885 -155566.9135 299.0228 199.3149 228.2103 561997.9881 9.7916 9.8358 LDB: ============= START OF LOAD BALANCING ============== 23077.1 LDB: ============== END OF LOAD BALANCING =============== 23077.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23077.1 LDB: ============= START OF LOAD BALANCING ============== 23077.4 LDB: Largest compute 5797 load 0.024862 is 20.7% of average load 0.120350 LDB: Average compute 0.001360 is 1.1% of average load 0.120350 LDB: TIME 23077.4 LOAD: AVG 0.12035 MAX 0.164615 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.914 MB LDB: TIME 23077.4 LOAD: AVG 0.12035 MAX 0.164615 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: TIME 23077.4 LOAD: AVG 0.12035 MAX 0.164615 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: ============== END OF LOAD BALANCING =============== 23077.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23077.4 PRESSURE: 8773000 14.5723 110.335 -74.1046 110.335 -35.6386 -54.1106 -74.1044 -54.1101 -41.7391 GPRESSURE: 8773000 45.4518 75.3386 -109.915 81.1269 27.3479 -8.82435 4.89197 -107.441 -38.8114 PRESSAVG: 8773000 -21.127 16.0713 21.5617 16.0713 7.68969 13.6426 21.5617 13.6426 29.8099 GPRESSAVG: 8773000 -21.1217 16.2194 21.3693 16.4057 7.84086 13.2856 21.6614 13.6554 29.6548 TIMING: 8773000 CPU: 23075.6, 0.00259752/step Wall: 23075.6, 0.00259752/step, 0.885321 hours remaining, 211.589844 MB of memory in use. ENERGY: 8773000 660.4838 1903.6977 1856.4495 115.5099 -212781.0271 18127.3069 0.0000 0.0000 34615.4173 -155502.1619 299.6683 -190117.5793 -155402.7512 299.5496 -20.9351 11.3294 562489.7457 5.4575 5.4580 PRESSURE: 8774000 114.787 -23.5651 -44.0522 -23.566 -50.0169 26.1868 -44.0517 26.1863 -218.453 GPRESSURE: 8774000 115.135 -92.9598 -10.8938 43.3305 -40.3096 9.98295 -29.5638 40.7639 -129.467 PRESSAVG: 8774000 -9.06119 -30.9581 14.3586 -30.9581 -4.60828 -19.048 14.3586 -19.048 -22.3399 GPRESSAVG: 8774000 -9.48605 -30.9486 14.0343 -31.1789 -4.72497 -18.9084 14.8293 -18.8993 -21.7906 TIMING: 8774000 CPU: 23078.2, 0.00259366/step Wall: 23078.2, 0.00259366/step, 0.883284 hours remaining, 211.605469 MB of memory in use. ENERGY: 8774000 643.1067 1890.7288 1853.0153 104.2705 -212684.7491 18062.5334 0.0000 0.0000 34820.2655 -155310.8289 301.4417 -190131.0944 -155211.1171 300.3840 -51.2275 -18.2139 563136.3322 -12.0031 -12.0005 PRESSURE: 8775000 19.892 16.2834 -44.6345 16.2841 128.148 -113.091 -44.6341 -113.09 -26.3831 GPRESSURE: 8775000 59.5337 25.9897 -89.1993 36.1575 144.257 -99.6151 -21.1588 -149.93 11.3608 PRESSAVG: 8775000 0.0313002 12.765 -11.7172 12.765 9.61421 4.74066 -11.7173 4.74066 14.9116 GPRESSAVG: 8775000 0.244621 13.2122 -11.8022 12.5955 9.68235 4.35246 -11.6489 5.02169 14.4906 TIMING: 8775000 CPU: 23080.7, 0.00258127/step Wall: 23080.7, 0.00258127/step, 0.878348 hours remaining, 211.605469 MB of memory in use. ENERGY: 8775000 615.8539 1902.6421 1847.0233 100.8562 -212924.6265 18212.7829 0.0000 0.0000 34778.1469 -155467.3213 301.0771 -190245.4682 -155372.3480 300.2715 40.5521 71.7171 560722.5964 8.1857 8.1392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8775000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8775000 WRITING COORDINATES TO RESTART FILE AT STEP 8775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8776000 5.6156 -146.017 113.921 -146.018 -45.8124 -56.7774 113.922 -56.7771 171.319 GPRESSURE: 8776000 73.1576 -127.592 147.392 -176.155 -51.1721 5.95973 151.916 26.6356 217.1 PRESSAVG: 8776000 -8.38899 10.3033 39.4301 10.3032 0.122651 -10.253 39.43 -10.253 9.71352 GPRESSAVG: 8776000 -8.27467 9.79403 39.3608 10.7819 -0.0777259 -9.96946 39.4232 -10.1204 9.70586 TIMING: 8776000 CPU: 23083.4, 0.0026306/step Wall: 23083.4, 0.0026306/step, 0.894404 hours remaining, 211.605469 MB of memory in use. ENERGY: 8776000 633.1191 1920.0872 1828.5949 103.5608 -212438.6566 17976.9874 0.0000 0.0000 34826.7566 -155149.5505 301.4979 -189976.3071 -155059.8599 300.6010 43.7075 79.6950 560447.2986 0.4824 0.4512 LDB: ============= START OF LOAD BALANCING ============== 23087.5 LDB: ============== END OF LOAD BALANCING =============== 23087.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23087.5 LDB: ============= START OF LOAD BALANCING ============== 23087.8 LDB: Largest compute 5797 load 0.025276 is 21.0% of average load 0.120338 LDB: Average compute 0.001356 is 1.1% of average load 0.120338 LDB: TIME 23087.8 LOAD: AVG 0.120338 MAX 0.164315 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.875 MB LDB: TIME 23087.8 LOAD: AVG 0.120338 MAX 0.164315 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.074 MB LDB: TIME 23087.8 LOAD: AVG 0.120338 MAX 0.164315 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.074 MB LDB: ============== END OF LOAD BALANCING =============== 23087.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23087.8 PRESSURE: 8777000 142.358 117.309 -54.5047 117.309 72.7009 27.8618 -54.5043 27.8615 68.6482 GPRESSURE: 8777000 128.568 189.219 -96.8717 142.872 62.1936 -25.9753 27.8753 -3.44151 175.983 PRESSAVG: 8777000 7.41136 -12.4549 -9.5434 -12.4549 16.1567 16.1797 -9.54337 16.1798 -22.6375 GPRESSAVG: 8777000 7.23454 -12.3855 -9.16823 -12.5594 15.8301 15.9684 -9.96607 16.0567 -22.4014 TIMING: 8777000 CPU: 23086, 0.00259761/step Wall: 23086, 0.00259761/step, 0.882465 hours remaining, 211.898438 MB of memory in use. ENERGY: 8777000 641.6291 1924.2584 1873.9704 109.1209 -212568.8291 18119.4400 0.0000 0.0000 34848.9336 -155051.4767 301.6899 -189900.4103 -154961.2609 301.1785 94.5691 122.2481 563657.7917 0.3102 0.2211 PRESSURE: 8778000 -116.766 -83.1913 -62.2563 -83.1911 -32.127 -142.39 -62.2566 -142.39 -122.45 GPRESSURE: 8778000 -11.7978 -165.817 54.1676 7.10054 -68.6689 -64.9731 -104.088 -69.8932 -92.4552 PRESSAVG: 8778000 -0.144986 10.1994 6.56761 10.1993 -50.2413 -5.20444 6.56761 -5.20443 30.4061 GPRESSAVG: 8778000 -0.320685 10.6658 5.95003 10.2193 -50.0463 -5.05114 7.1583 -5.0804 30.4265 TIMING: 8778000 CPU: 23088.6, 0.00258919/step Wall: 23088.6, 0.00258919/step, 0.878885 hours remaining, 212.101562 MB of memory in use. ENERGY: 8778000 603.2796 1878.7112 1835.5140 127.3596 -212996.1511 18010.3114 0.0000 0.0000 34595.3697 -155945.6056 299.4948 -190540.9753 -155855.8775 299.5885 -90.4476 -57.6407 561681.0093 -6.6601 -6.6468 PRESSURE: 8779000 83.572 -13.6406 12.0887 -13.6416 -182.992 -79.6158 12.0886 -79.6153 -98.387 GPRESSURE: 8779000 123.816 45.6909 59.0133 -29.4178 -177.127 -114.278 -116.342 -42.2665 -37.8862 PRESSAVG: 8779000 18.0111 32.0195 -34.8158 32.0194 -55.4494 -11.9991 -34.8158 -11.9991 28.9742 GPRESSAVG: 8779000 18.0041 31.4843 -34.7138 31.8278 -55.6718 -11.9357 -34.5133 -12.5654 29.15 TIMING: 8779000 CPU: 23091.1, 0.00258183/step Wall: 23091.1, 0.00258183/step, 0.875669 hours remaining, 212.171875 MB of memory in use. ENERGY: 8779000 640.4822 1882.9512 1864.4819 114.3437 -212735.6256 17924.1883 0.0000 0.0000 34646.7019 -155662.4763 299.9392 -190309.1782 -155563.0633 298.9423 -65.9355 -30.3990 561264.7092 -2.8213 -2.8392 PRESSURE: 8780000 -198.707 -6.61106 28.2486 -6.61087 124.885 102.589 28.2508 102.59 -5.13572 GPRESSURE: 8780000 -189.286 -59.7698 68.8372 46.3254 183.218 118.259 -18.5256 170.431 22.706 PRESSAVG: 8780000 -5.70394 25.2781 10.619 25.2781 35.5017 -2.02703 10.619 -2.02699 -22.4575 GPRESSAVG: 8780000 -5.70304 25.652 10.8287 25.0088 35.6948 -1.88064 10.3766 -2.06274 -22.7325 TIMING: 8780000 CPU: 23093.7, 0.00258855/step Wall: 23093.7, 0.00258855/step, 0.877232 hours remaining, 212.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8780000 636.8331 1891.8617 1829.6462 103.6239 -213038.4096 18261.3038 0.0000 0.0000 34550.0102 -155765.1308 299.1021 -190315.1410 -155673.8122 299.8452 -26.3192 5.5460 561266.0148 2.4467 2.4197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8780000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8780000 WRITING COORDINATES TO RESTART FILE AT STEP 8780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23097.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23097.9 LDB: =============== DONE WITH MIGRATION ================ 23097.9 LDB: ============= START OF LOAD BALANCING ============== 23098.1 LDB: Largest compute 5797 load 0.024985 is 20.8% of average load 0.120308 LDB: Average compute 0.001358 is 1.1% of average load 0.120308 LDB: TIME 23098.2 LOAD: AVG 0.120308 MAX 0.166544 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.105 MB LDB: TIME 23098.2 LOAD: AVG 0.120308 MAX 0.166544 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: TIME 23098.2 LOAD: AVG 0.120308 MAX 0.166544 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: ============== END OF LOAD BALANCING =============== 23098.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23098.2 PRESSURE: 8781000 -96.3362 85.531 214.078 85.5307 221.448 -23.4272 214.078 -23.4268 329.641 GPRESSURE: 8781000 -90.2848 56.2268 121.471 74.9814 273.885 -132.535 268.166 -20.3751 378.135 PRESSAVG: 8781000 -39.2233 9.07795 26.7558 9.07795 28.1772 19.2169 26.7558 19.2169 7.38485 GPRESSAVG: 8781000 -39.0276 8.73443 26.238 9.48239 27.981 18.5489 26.7948 19.7913 7.41407 TIMING: 8781000 CPU: 23096.3, 0.00261622/step Wall: 23096.3, 0.00261622/step, 0.885882 hours remaining, 211.792969 MB of memory in use. ENERGY: 8781000 620.0809 1844.3733 1829.8138 108.6186 -212908.5770 18205.1164 0.0000 0.0000 34488.3919 -155812.1821 298.5687 -190300.5740 -155713.0402 299.2252 151.5843 187.2450 560203.6874 -1.2204 -1.2108 PRESSURE: 8782000 140.253 -19.3286 -80.2331 -19.3278 -481.283 -59.314 -80.2334 -59.3141 -219.814 GPRESSURE: 8782000 144.21 4.53502 -156.469 -38.04 -372.905 -41.2636 -58.0571 -41.8881 -220.522 PRESSAVG: 8782000 -48.7605 -18.2679 34.8153 -18.2679 16.6767 -13.1267 34.8154 -13.1267 32.6187 GPRESSAVG: 8782000 -49.0039 -17.9603 34.725 -18.6581 16.9272 -12.5685 34.9286 -13.5645 32.5013 TIMING: 8782000 CPU: 23098.9, 0.00257915/step Wall: 23098.9, 0.00257915/step, 0.872611 hours remaining, 211.792969 MB of memory in use. ENERGY: 8782000 619.4830 1899.2362 1817.4275 117.1583 -212965.5690 18023.6009 0.0000 0.0000 34630.4835 -155858.1794 299.7988 -190488.6629 -155757.6203 299.5628 -186.9480 -149.7391 562536.4162 0.1783 0.1415 PRESSURE: 8783000 -333.862 -91.5255 35.4676 -91.5263 -35.3404 -68.8189 35.4682 -68.819 -96.559 GPRESSURE: 8783000 -214.432 -162.669 -78.8417 -67.434 -72.7854 -43.5476 46.3132 -87.5755 -100.778 PRESSAVG: 8783000 -12.6495 -11.4349 -1.21648 -11.4349 2.59114 -8.62977 -1.21646 -8.62976 26.811 GPRESSAVG: 8783000 -12.6419 -11.7282 -1.26255 -11.4059 2.62258 -8.91163 -1.02388 -8.54727 26.6902 TIMING: 8783000 CPU: 23101.5, 0.0025778/step Wall: 23101.5, 0.0025778/step, 0.87144 hours remaining, 211.792969 MB of memory in use. ENERGY: 8783000 651.4493 1859.5326 1865.1737 102.9560 -212279.7871 17877.6466 0.0000 0.0000 34262.5675 -155660.4614 296.6137 -189923.0289 -155562.8073 299.6710 -155.2539 -129.3317 563712.0664 5.5842 5.5570 PRESSURE: 8784000 -59.3461 -55.2098 -66.7955 -55.2114 -63.278 21.4934 -66.795 21.4927 -12.6457 GPRESSURE: 8784000 -57.6332 -35.6829 -147.149 -29.3849 -4.94556 52.7186 -58.8892 -11.5307 40.3317 PRESSAVG: 8784000 3.60317 7.78378 -27.1108 7.78375 -8.3814 11.9257 -27.1108 11.9257 7.33458 GPRESSAVG: 8784000 3.81111 8.15745 -26.9643 7.71981 -8.47707 12.3157 -27.4306 11.4493 7.27946 TIMING: 8784000 CPU: 23104.1, 0.00258634/step Wall: 23104.1, 0.00258634/step, 0.873609 hours remaining, 211.792969 MB of memory in use. ENERGY: 8784000 632.5940 1875.7816 1822.8895 111.8004 -212668.9008 18179.0835 0.0000 0.0000 34410.2646 -155636.4871 297.8923 -190046.7518 -155542.5940 299.0310 -45.0899 -7.4157 562893.0181 0.8521 0.8712 LDB: ============= START OF LOAD BALANCING ============== 23108.2 LDB: ============== END OF LOAD BALANCING =============== 23108.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23108.2 LDB: ============= START OF LOAD BALANCING ============== 23108.5 LDB: Largest compute 5797 load 0.025134 is 20.9% of average load 0.120300 LDB: Average compute 0.001356 is 1.1% of average load 0.120300 LDB: TIME 23108.5 LOAD: AVG 0.1203 MAX 0.168371 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.105 MB LDB: TIME 23108.5 LOAD: AVG 0.1203 MAX 0.168371 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: TIME 23108.5 LOAD: AVG 0.1203 MAX 0.168371 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23108.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23108.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8785000 WRITING COORDINATES TO RESTART FILE AT STEP 8785000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8785000 181.646 -138.376 -11.9267 -138.374 112.376 104.226 -11.9271 104.225 -9.43189 GPRESSURE: 8785000 209.73 -205.508 21.9288 -118.931 124.591 183.922 14.1135 106.481 55.3195 PRESSAVG: 8785000 11.8731 28.341 -9.82287 28.3411 -7.6349 -5.52836 -9.82287 -5.52831 -22.5188 GPRESSAVG: 8785000 11.7509 28.3095 -10.0121 28.5313 -7.38902 -5.93228 -9.80131 -5.23155 -22.5052 TIMING: 8785000 CPU: 23106.9, 0.00285162/step Wall: 23106.9, 0.00285162/step, 0.962423 hours remaining, 211.093750 MB of memory in use. ENERGY: 8785000 622.5931 1916.7182 1827.6121 93.8828 -213254.2874 18329.9834 0.0000 0.0000 34641.1102 -155822.3876 299.8908 -190463.4978 -155723.1122 299.7528 94.8634 129.8801 560805.8690 -6.0935 -6.0478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8785000 WRITING VELOCITIES TO RESTART FILE AT STEP 8785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8786000 -154.442 145.274 83.3266 145.274 -261.904 136.156 83.3255 136.156 -95.9367 GPRESSURE: 8786000 -50.1061 124.466 104.221 198.234 -238.458 130.041 53.0253 215.235 -117.897 PRESSAVG: 8786000 20.3895 -15.8247 -0.157871 -15.8247 -37.4686 16.4498 -0.157909 16.4498 35.4983 GPRESSAVG: 8786000 20.4926 -15.8896 -0.265151 -15.8261 -37.2765 16.252 -0.184382 16.4049 35.1821 TIMING: 8786000 CPU: 23109.6, 0.00263764/step Wall: 23109.6, 0.00263764/step, 0.889472 hours remaining, 211.093750 MB of memory in use. ENERGY: 8786000 640.9788 1924.6836 1830.6772 114.3640 -212797.6546 17879.1811 0.0000 0.0000 34496.3104 -155911.4595 298.6372 -190407.7699 -155825.4486 299.1513 -170.7610 -135.4873 562709.7260 6.1397 6.1327 PRESSURE: 8787000 -199.772 103.38 -51.2482 103.38 -106.284 56.6767 -51.2479 56.6768 14.0401 GPRESSURE: 8787000 -198.199 110.044 -50.9213 68.8299 -69.6806 119.015 -85.6504 1.07278 78.1941 PRESSAVG: 8787000 35.7767 25.7673 -29.6271 25.7673 -36.8501 -7.7472 -29.6271 -7.74717 -8.41521 GPRESSAVG: 8787000 35.7719 25.8885 -30.0968 25.4391 -36.7572 -7.35251 -29.2242 -7.49757 -8.55703 TIMING: 8787000 CPU: 23112.2, 0.00259972/step Wall: 23112.2, 0.00259972/step, 0.87596 hours remaining, 211.093750 MB of memory in use. ENERGY: 8787000 640.5103 1854.1880 1832.8047 96.3089 -212429.5716 17888.9645 0.0000 0.0000 34600.3923 -155516.4029 299.5383 -190116.7952 -155416.1204 299.3397 -97.3388 -63.2285 561394.9542 -3.1629 -3.1808 PRESSURE: 8788000 65.0361 56.4721 117.874 56.4709 73.0576 92.1781 117.874 92.1786 49.2716 GPRESSURE: 8788000 126.24 27.8541 7.09753 83.8396 47.6851 21.94 124.301 97.6469 111.111 PRESSAVG: 8788000 -30.4533 10.1784 2.20167 10.1784 -19.2486 -10.7495 2.20168 -10.7495 35.1947 GPRESSAVG: 8788000 -30.358 9.52637 2.3044 10.3899 -19.5822 -10.8987 1.91162 -11.0738 35.5856 TIMING: 8788000 CPU: 23114.8, 0.00259638/step Wall: 23114.8, 0.00259638/step, 0.874116 hours remaining, 211.093750 MB of memory in use. ENERGY: 8788000 646.0710 1916.8378 1837.2961 103.6620 -213135.8290 18297.8846 0.0000 0.0000 34981.3978 -155352.6797 302.8366 -190334.0775 -155264.9185 299.7094 62.4551 95.0118 562401.0700 -4.8358 -4.7849 LDB: ============= START OF LOAD BALANCING ============== 23118.9 LDB: ============== END OF LOAD BALANCING =============== 23118.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23118.9 LDB: ============= START OF LOAD BALANCING ============== 23119.2 LDB: Largest compute 5797 load 0.024308 is 20.2% of average load 0.120328 LDB: Average compute 0.001360 is 1.1% of average load 0.120328 LDB: TIME 23119.2 LOAD: AVG 0.120328 MAX 0.169082 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 23119.2 LOAD: AVG 0.120328 MAX 0.169082 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: TIME 23119.2 LOAD: AVG 0.120328 MAX 0.169082 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23119.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23119.2 PRESSURE: 8789000 217.77 3.92789 4.51192 3.92825 191.636 -13.1243 4.5122 -13.1255 523.886 GPRESSURE: 8789000 305.083 47.5118 -18.3713 10.5745 190.442 -23.2421 -17.344 2.10152 525.813 PRESSAVG: 8789000 -19.4775 20.4834 -1.66556 20.4834 -4.01404 41.2118 -1.66556 41.2118 52.7483 GPRESSAVG: 8789000 -19.4674 21.0337 -1.74895 20.6358 -3.94123 40.9866 -1.74806 41.5349 52.4825 TIMING: 8789000 CPU: 23117.4, 0.00260509/step Wall: 23117.4, 0.00260509/step, 0.876324 hours remaining, 211.402344 MB of memory in use. ENERGY: 8789000 594.8740 1838.4444 1869.6391 96.9790 -213277.6010 18583.1819 0.0000 0.0000 34554.0253 -155740.4573 299.1369 -190294.4826 -155636.6247 299.8659 311.0973 340.4461 561396.2635 9.7522 9.6913 PRESSURE: 8790000 340.338 -47.6909 -21.2983 -47.6895 7.25802 122.579 -21.3002 122.577 20.6217 GPRESSURE: 8790000 382.704 -57.7872 -72.4067 -88.8592 50.1856 140.025 14.2476 -41.0307 35.3214 PRESSAVG: 8790000 9.98045 18.4044 -24.9991 18.4044 26.5295 -16.2419 -24.9991 -16.242 -35.4699 GPRESSAVG: 8790000 9.71455 18.0571 -24.9224 18.7082 26.8576 -15.86 -25.0564 -16.3901 -35.4954 TIMING: 8790000 CPU: 23120, 0.00258674/step Wall: 23120, 0.00258674/step, 0.869431 hours remaining, 211.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8790000 604.6367 1869.1228 1803.3343 111.1192 -212947.1139 18311.1674 0.0000 0.0000 34640.2764 -155607.4572 299.8835 -190247.7336 -155511.6779 299.1331 122.7392 156.0704 562522.9790 0.3467 0.3589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8790000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8790000 WRITING COORDINATES TO RESTART FILE AT STEP 8790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8791000 189.431 -40.9551 -58.4002 -40.9546 19.9681 35.054 -58.3995 35.0521 193.543 GPRESSURE: 8791000 223.246 -91.6833 -2.80389 14.0839 72.2263 135.864 -82.1651 30.2842 203.863 PRESSAVG: 8791000 -1.15089 2.36359 13.3976 2.36361 4.84417 13.3872 13.3976 13.3872 2.69884 GPRESSAVG: 8791000 -1.25651 2.47807 13.6024 2.42739 5.21923 13.0403 13.4772 13.3143 2.58508 TIMING: 8791000 CPU: 23122.6, 0.00262975/step Wall: 23122.6, 0.00262975/step, 0.883157 hours remaining, 211.726562 MB of memory in use. ENERGY: 8791000 630.9523 1899.3126 1860.4613 123.1961 -213219.6269 18488.3021 0.0000 0.0000 34449.7837 -155767.6188 298.2344 -190217.4025 -155670.1762 299.3031 134.3139 166.4452 562983.0297 2.1307 2.1826 PRESSURE: 8792000 84.819 -56.7895 -16.0149 -56.7891 -109.574 -18.4619 -16.0148 -18.4629 289.738 GPRESSURE: 8792000 129.532 -98.6662 -9.27378 -65.2505 -88.4394 -48.1684 22.2727 24.8025 329.253 PRESSAVG: 8792000 22.4948 6.11964 19.0946 6.11968 -8.12419 -29.0333 19.0946 -29.0332 -4.85449 GPRESSAVG: 8792000 22.5303 6.19363 19.0184 5.8801 -8.42666 -28.4901 19.2472 -28.9577 -4.89637 TIMING: 8792000 CPU: 23125.2, 0.00259308/step Wall: 23125.2, 0.00259308/step, 0.870121 hours remaining, 211.726562 MB of memory in use. ENERGY: 8792000 666.9301 1825.0613 1839.4858 119.7080 -213478.1214 18567.0803 0.0000 0.0000 34523.5316 -155936.3242 298.8729 -190459.8558 -155849.4487 299.1203 88.3276 123.4488 560674.2799 3.1720 3.0691 LDB: ============= START OF LOAD BALANCING ============== 23129.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23129.3 LDB: =============== DONE WITH MIGRATION ================ 23129.3 LDB: ============= START OF LOAD BALANCING ============== 23129.6 LDB: Largest compute 5797 load 0.024876 is 20.7% of average load 0.120315 LDB: Average compute 0.001357 is 1.1% of average load 0.120315 LDB: TIME 23129.6 LOAD: AVG 0.120315 MAX 0.16471 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.742 MB LDB: TIME 23129.6 LOAD: AVG 0.120315 MAX 0.16471 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: TIME 23129.6 LOAD: AVG 0.120315 MAX 0.16471 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: ============== END OF LOAD BALANCING =============== 23129.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23129.6 PRESSURE: 8793000 -53.0216 -88.8411 155.632 -88.842 74.3142 -61.3324 155.632 -61.3321 180.196 GPRESSURE: 8793000 -26.3513 -32.7343 192.515 -119.885 44.0711 -52.0148 131.396 -94.0278 282.459 PRESSAVG: 8793000 -28.5892 7.58593 6.02317 7.58594 4.41431 14.982 6.02317 14.982 24.2087 GPRESSAVG: 8793000 -28.6506 7.63628 5.69917 7.77743 4.2719 14.8541 5.9132 14.9382 24.3805 TIMING: 8793000 CPU: 23127.8, 0.00260054/step Wall: 23127.8, 0.00260054/step, 0.871902 hours remaining, 212.500000 MB of memory in use. ENERGY: 8793000 609.5649 1910.2322 1806.1302 99.7330 -213407.7264 18478.5910 0.0000 0.0000 34555.5853 -155947.8898 299.1504 -190503.4752 -155850.5864 298.2791 67.1628 100.0596 562417.2328 0.0113 0.0006 PRESSURE: 8794000 -5.33655 31.9464 61.6564 31.946 228.264 3.50297 61.6577 3.50434 -43.7838 GPRESSURE: 8794000 18.7219 57.098 31.1279 64.2052 234.216 14.2147 -28.4859 -45.6618 11.7079 PRESSAVG: 8794000 -6.67872 9.36934 21.9942 9.36937 -4.28265 -21.955 21.9942 -21.955 28.4728 GPRESSAVG: 8794000 -6.73674 9.32579 21.9312 9.65414 -4.49458 -21.986 22.2908 -22.1045 28.5426 TIMING: 8794000 CPU: 23130.4, 0.00259077/step Wall: 23130.4, 0.00259077/step, 0.867908 hours remaining, 212.906250 MB of memory in use. ENERGY: 8794000 669.1248 1979.4762 1852.2519 105.3326 -213161.2909 18424.7257 0.0000 0.0000 34499.1648 -155631.2149 298.6619 -190130.3797 -155537.6091 299.3918 59.7146 88.2152 562593.1808 5.8371 5.7704 PRESSURE: 8795000 -23.9412 -55.4338 -62.004 -55.4346 18.2046 50.4072 -62.0039 50.4069 -118.365 GPRESSURE: 8795000 33.7027 -43.829 -79.439 3.48497 88.8925 108.518 3.38153 30.1569 -149.594 PRESSAVG: 8795000 -16.6693 5.58209 34.2153 5.5821 23.6889 -16.6664 34.2153 -16.6664 -16.3477 GPRESSAVG: 8795000 -16.6253 5.66623 34.2532 5.18506 23.6269 -16.8534 34.1344 -16.174 -16.2924 TIMING: 8795000 CPU: 23133, 0.00258533/step Wall: 23133, 0.00258533/step, 0.865368 hours remaining, 212.906250 MB of memory in use. ENERGY: 8795000 625.1060 1917.0993 1832.7613 111.6970 -212426.2907 18006.4261 0.0000 0.0000 34454.3822 -155478.8189 298.2742 -189933.2010 -155397.3089 299.3493 -41.3674 -8.9994 563058.3233 -3.1094 -3.0969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8795000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8795000 WRITING COORDINATES TO RESTART FILE AT STEP 8795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8796000 -144.044 -57.7143 -34.357 -57.7158 179.397 57.4335 -34.3574 57.4347 -450.488 GPRESSURE: 8796000 -68.3704 -64.7681 54.622 -101.989 163.852 108.236 -85.0116 53.2239 -391.161 PRESSAVG: 8796000 9.76065 8.86509 -15.4896 8.86511 14.0726 -5.56928 -15.4896 -5.56925 -2.87055 GPRESSAVG: 8796000 9.86361 8.70385 -15.3731 9.41643 14.0952 -5.18114 -15.8538 -5.77731 -2.83962 TIMING: 8796000 CPU: 23135.6, 0.00260714/step Wall: 23135.6, 0.00260714/step, 0.871942 hours remaining, 212.906250 MB of memory in use. ENERGY: 8796000 622.3135 1914.5773 1864.3205 109.7445 -212733.6983 17980.5150 0.0000 0.0000 34663.4513 -155578.7761 300.0842 -190242.2274 -155482.2385 299.7896 -138.3785 -98.5599 562244.3370 6.9875 7.0397 LDB: ============= START OF LOAD BALANCING ============== 23139.7 LDB: ============== END OF LOAD BALANCING =============== 23139.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23139.7 LDB: ============= START OF LOAD BALANCING ============== 23140 LDB: Largest compute 5797 load 0.024368 is 20.2% of average load 0.120441 LDB: Average compute 0.001360 is 1.1% of average load 0.120441 LDB: TIME 23140 LOAD: AVG 0.120441 MAX 0.16738 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.934 MB LDB: TIME 23140 LOAD: AVG 0.120441 MAX 0.16738 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.934 MB LDB: TIME 23140 LOAD: AVG 0.120441 MAX 0.16738 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23140 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23140 PRESSURE: 8797000 -194.155 142.673 114.725 142.673 -309.699 7.66746 114.725 7.66709 -528.568 GPRESSURE: 8797000 -200.669 113.738 95.4816 168.796 -266.007 -32.9222 85.0037 12.436 -463.95 PRESSAVG: 8797000 -6.78536 0.156919 -22.4001 0.156931 46.968 13.8492 -22.4001 13.8492 -38.3005 GPRESSAVG: 8797000 -6.81895 0.0809655 -22.6919 -0.362893 47.3035 13.6779 -22.7376 13.9505 -38.602 TIMING: 8797000 CPU: 23138.2, 0.00260625/step Wall: 23138.2, 0.00260625/step, 0.870923 hours remaining, 212.304688 MB of memory in use. ENERGY: 8797000 595.7905 1874.5812 1846.5532 107.8552 -212229.4540 17572.8622 0.0000 0.0000 34776.1746 -155455.6370 301.0600 -190231.8116 -155361.1073 300.1934 -344.1405 -310.2085 562259.4113 0.6274 0.6275 PRESSURE: 8798000 118.415 74.053 75.3993 74.053 65.6482 -145.536 75.3979 -145.537 -98.6121 GPRESSURE: 8798000 83.021 94.223 152.164 37.3828 151.87 -115.588 2.42391 -139.22 -50.3519 PRESSAVG: 8798000 -23.3618 16.7667 10.5518 16.7667 27.7488 7.77133 10.5518 7.7713 11.8948 GPRESSAVG: 8798000 -23.4534 16.9076 10.3883 16.7916 27.5307 7.59756 10.863 7.6514 11.9415 TIMING: 8798000 CPU: 23140.8, 0.00258925/step Wall: 23140.8, 0.00258925/step, 0.864523 hours remaining, 212.675781 MB of memory in use. ENERGY: 8798000 651.1972 1910.2299 1874.9883 103.4567 -212842.9676 18271.6605 0.0000 0.0000 34953.7216 -155077.7133 302.5971 -190031.4349 -154983.5975 300.5643 28.4837 61.5129 562410.6439 5.4273 5.3396 PRESSURE: 8799000 -211.68 -108.378 -13.9535 -108.377 -101.834 -4.65055 -13.954 -4.65007 140.416 GPRESSURE: 8799000 -141.273 -120.723 -34.7858 -113.271 -105.419 35.881 -11.1101 44.3426 163.62 PRESSAVG: 8799000 25.3262 -4.53348 -0.466516 -4.53348 1.13094 23.1783 -0.466504 23.1783 -25.844 GPRESSAVG: 8799000 25.364 -4.75699 -0.473979 -4.67064 1.22424 23.0605 -0.35834 23.2128 -25.8845 TIMING: 8799000 CPU: 23143.4, 0.00258776/step Wall: 23143.4, 0.00258776/step, 0.863305 hours remaining, 212.675781 MB of memory in use. ENERGY: 8799000 639.4655 1898.6035 1834.9253 105.9065 -212504.0662 18188.6164 0.0000 0.0000 34612.9709 -155223.5779 299.6471 -189836.5489 -155134.3148 300.8874 -57.6992 -27.6909 565479.1021 0.2044 0.2346 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8800000 WRITING COORDINATES TO RESTART FILE AT STEP 8800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8800000 -91.5268 67.9755 -81.1198 67.975 224.024 -0.320951 -81.1199 -0.320002 -36.4365 GPRESSURE: 8800000 -72.4649 65.3997 -154.776 62.0033 276.509 10.159 -80.8442 20.8906 -9.80104 PRESSAVG: 8800000 13.3606 27.455 14.9858 27.455 -16.6387 -8.13026 14.9859 -8.13025 -1.63076 GPRESSAVG: 8800000 13.3757 27.4869 14.9361 27.778 -16.559 -8.12558 14.6749 -7.97676 -1.7404 TIMING: 8800000 CPU: 23146, 0.00267969/step Wall: 23146, 0.00267969/step, 0.89323 hours remaining, 212.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8800000 637.7346 1895.2558 1877.2416 108.2145 -213287.0635 18398.5074 0.0000 0.0000 34499.2921 -155870.8174 298.6630 -190370.1095 -155781.3804 300.1639 32.0203 64.7478 564055.4461 -1.6363 -1.6413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800000 WRITING VELOCITIES TO RESTART FILE AT STEP 8800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23150.2 LDB: ============== END OF LOAD BALANCING =============== 23150.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23150.2 LDB: ============= START OF LOAD BALANCING ============== 23150.5 LDB: Largest compute 5797 load 0.025719 is 21.4% of average load 0.120329 LDB: Average compute 0.001358 is 1.1% of average load 0.120329 LDB: TIME 23150.5 LOAD: AVG 0.120329 MAX 0.170291 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 23150.5 LOAD: AVG 0.120329 MAX 0.170291 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: TIME 23150.5 LOAD: AVG 0.120329 MAX 0.170291 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: ============== END OF LOAD BALANCING =============== 23150.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23150.5 PRESSURE: 8801000 -134.432 -4.63357 36.6153 -4.63449 -225.225 -100.693 36.6143 -100.692 -172.665 GPRESSURE: 8801000 -158.692 17.9471 54.8166 15.8484 -173.536 -100.576 -6.21049 -72.4689 -94.4508 PRESSAVG: 8801000 38.6063 0.25264 -8.15422 0.252622 -26.4406 -22.5702 -8.15421 -22.5701 5.76812 GPRESSAVG: 8801000 38.8917 -0.0989133 -8.07361 0.426601 -26.5722 -22.4773 -8.00104 -22.4787 5.55403 TIMING: 8801000 CPU: 23148.7, 0.00261955/step Wall: 23148.7, 0.00261955/step, 0.872456 hours remaining, 211.527344 MB of memory in use. ENERGY: 8801000 634.2639 1949.9102 1837.0054 97.6699 -213098.9235 18021.2690 0.0000 0.0000 34343.4015 -156215.4035 297.3135 -190558.8050 -156127.8122 298.6072 -177.4407 -142.2261 562243.7712 5.9780 5.9578 PRESSURE: 8802000 -188.749 -51.8246 -3.42482 -51.823 -251.835 -10.0346 -3.4249 -10.0329 -108.868 GPRESSURE: 8802000 -110.99 19.5802 -61.6099 -36.881 -265.961 12.839 -7.16526 76.7776 -71.2123 PRESSAVG: 8802000 26.6021 -9.13124 -8.51158 -9.13125 -8.5226 -9.78195 -8.51162 -9.78195 -13.8546 GPRESSAVG: 8802000 26.5176 -9.1113 -8.17539 -8.61016 -8.52872 -9.75694 -8.67733 -10.0569 -14.0635 TIMING: 8802000 CPU: 23151.2, 0.00259167/step Wall: 23151.2, 0.00259167/step, 0.862452 hours remaining, 211.527344 MB of memory in use. ENERGY: 8802000 615.8521 1918.3763 1843.3186 104.0078 -213112.1237 18177.3049 0.0000 0.0000 34480.0254 -155973.2385 298.4962 -190453.2639 -155874.8572 298.6140 -183.1506 -149.3878 563003.3040 1.4083 1.3085 PRESSURE: 8803000 -342.426 102.621 -87.295 102.62 -84.0892 113.391 -87.2962 113.393 -302.939 GPRESSURE: 8803000 -294.331 123.35 -39.9471 126.511 -128.161 -5.33877 -103.455 116.842 -215.182 PRESSAVG: 8803000 -0.171016 2.62502 2.63711 2.62502 14.1263 -17.4743 2.63713 -17.4743 6.42231 GPRESSAVG: 8803000 -0.247606 2.45742 2.14251 2.39377 14.3221 -17.8756 2.67339 -17.5479 6.29529 TIMING: 8803000 CPU: 23153.8, 0.00258762/step Wall: 23153.8, 0.00258762/step, 0.860384 hours remaining, 211.527344 MB of memory in use. ENERGY: 8803000 623.7263 1889.4052 1836.7444 97.9331 -212706.9468 17898.2555 0.0000 0.0000 34357.6173 -156003.2651 297.4365 -190360.8823 -155905.9279 298.7704 -243.1515 -212.5579 562482.9957 6.7925 6.7899 PRESSURE: 8804000 87.2275 -115.195 65.2271 -115.197 -33.0505 96.3908 65.2272 96.3914 -114.272 GPRESSURE: 8804000 92.5651 -156.789 -16.1864 -104.858 -12.857 50.0814 54.8456 99.1572 -43.5959 PRESSAVG: 8804000 49.917 17.622 29.9854 17.6219 -25.2078 -18.3446 29.9854 -18.3446 -24.6386 GPRESSAVG: 8804000 49.7248 17.9773 30.0409 17.3076 -25.4475 -18.2744 30.2181 -18.2212 -24.37 TIMING: 8804000 CPU: 23156.4, 0.00258324/step Wall: 23156.4, 0.00258324/step, 0.858211 hours remaining, 211.527344 MB of memory in use. ENERGY: 8804000 631.2363 1951.2452 1833.2113 117.2690 -212762.6878 17873.6097 0.0000 0.0000 34386.6750 -155969.4413 297.6881 -190356.1163 -155878.6994 298.1861 -20.0317 12.0374 562013.8736 0.0236 -0.0309 LDB: ============= START OF LOAD BALANCING ============== 23160.6 LDB: ============== END OF LOAD BALANCING =============== 23160.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23160.6 LDB: ============= START OF LOAD BALANCING ============== 23160.8 LDB: Largest compute 5797 load 0.025207 is 21.0% of average load 0.120214 LDB: Average compute 0.001363 is 1.1% of average load 0.120214 LDB: TIME 23160.8 LOAD: AVG 0.120214 MAX 0.164663 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.039 MB LDB: TIME 23160.8 LOAD: AVG 0.120214 MAX 0.164663 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 23160.8 LOAD: AVG 0.120214 MAX 0.164663 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: ============== END OF LOAD BALANCING =============== 23160.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23160.8 PRESSURE: 8805000 -253.308 139.303 -67.1133 139.303 -298.626 -62.9263 -67.1143 -62.9266 -301.957 GPRESSURE: 8805000 -264.735 114.217 -102.51 76.0893 -244.339 -55.4028 -40.0734 -52.6772 -259.305 PRESSAVG: 8805000 32.9735 6.30872 2.66069 6.30869 -10.6129 11.3149 2.6607 11.3149 1.58944 GPRESSAVG: 8805000 33.1719 6.68285 3.03671 6.08106 -10.467 11.5651 2.53584 11.3868 1.41037 TIMING: 8805000 CPU: 23159, 0.00259573/step Wall: 23159, 0.00259573/step, 0.861639 hours remaining, 211.597656 MB of memory in use. ENERGY: 8805000 634.4381 1871.0396 1867.3792 107.1925 -212642.3956 17728.0810 0.0000 0.0000 34677.2931 -155756.9721 300.2040 -190434.2652 -155653.7341 298.6457 -284.6304 -256.1263 563150.7252 7.9833 8.0384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8805000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8805000 WRITING COORDINATES TO RESTART FILE AT STEP 8805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8806000 -187.122 -40.3877 -63.418 -40.3866 211.387 22.9818 -63.4189 22.9803 -73.6629 GPRESSURE: 8806000 -211.936 -119.583 -33.9323 -30.1543 226.148 109.323 -120.461 -53.5415 32.1181 PRESSAVG: 8806000 -4.503 3.77902 -1.373 3.77907 23.572 18.8942 -1.37297 18.8942 -4.64745 GPRESSAVG: 8806000 -4.79364 3.63195 -1.81208 4.03667 23.4247 19.2126 -1.43941 18.777 -4.24758 TIMING: 8806000 CPU: 23161.7, 0.0026669/step Wall: 23161.7, 0.0026669/step, 0.884523 hours remaining, 211.984375 MB of memory in use. ENERGY: 8806000 635.7982 1895.1507 1817.2833 103.1436 -213092.8681 18039.3441 0.0000 0.0000 34873.0052 -155729.1430 301.8983 -190602.1482 -155637.0976 299.3425 -16.4659 15.4431 560464.1361 4.8072 4.7945 PRESSURE: 8807000 11.8488 58.7988 -16.9246 58.7982 -22.5971 -23.6825 -16.9245 -23.6822 -85.6709 GPRESSURE: 8807000 63.34 73.4898 -53.6594 42.5745 -8.3564 22.346 -22.1579 -101.621 -59.5453 PRESSAVG: 8807000 -25.1797 21.6503 -10.2296 21.6502 31.518 19.975 -10.2296 19.975 -6.33788 GPRESSAVG: 8807000 -24.9638 21.4641 -10.0858 21.5297 31.5145 19.4745 -10.32 19.8747 -6.35054 TIMING: 8807000 CPU: 23164.3, 0.00258829/step Wall: 23164.3, 0.00258829/step, 0.857732 hours remaining, 211.984375 MB of memory in use. ENERGY: 8807000 671.9034 1855.4504 1833.2263 96.4021 -212889.2291 18133.6142 0.0000 0.0000 34599.5973 -155699.0354 299.5314 -190298.6327 -155614.2849 299.0983 -32.1397 -1.5206 562496.2523 0.0001 0.0667 PRESSURE: 8808000 -213.08 19.7621 52.8502 19.7618 181.388 -60.9281 52.8516 -60.9271 -251.518 GPRESSURE: 8808000 -160.809 -14.0642 -74.4107 36.045 214.957 -53.9337 78.2767 -58.7512 -222.735 PRESSAVG: 8808000 -6.80919 -18.0844 -2.49874 -18.0844 -7.66551 3.24707 -2.49873 3.24711 14.4578 GPRESSAVG: 8808000 -6.64038 -18.2705 -2.67596 -17.9217 -7.51404 3.54674 -2.03818 3.43985 14.4851 TIMING: 8808000 CPU: 23166.9, 0.00258472/step Wall: 23166.9, 0.00258472/step, 0.855829 hours remaining, 211.984375 MB of memory in use. ENERGY: 8808000 674.9114 1846.6303 1835.9827 109.1855 -212751.7463 18144.5107 0.0000 0.0000 34706.9414 -155433.5842 300.4607 -190140.5256 -155340.4297 299.5438 -94.4031 -56.1959 563362.9167 -0.0056 0.1102 LDB: ============= START OF LOAD BALANCING ============== 23171 LDB: ============== END OF LOAD BALANCING =============== 23171 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23171 LDB: ============= START OF LOAD BALANCING ============== 23171.3 LDB: Largest compute 5797 load 0.024279 is 20.2% of average load 0.120446 LDB: Average compute 0.001358 is 1.1% of average load 0.120446 LDB: TIME 23171.3 LOAD: AVG 0.120446 MAX 0.163625 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 214.293 MB LDB: TIME 23171.3 LOAD: AVG 0.120446 MAX 0.163625 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.492 MB LDB: TIME 23171.3 LOAD: AVG 0.120446 MAX 0.163625 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.492 MB LDB: ============== END OF LOAD BALANCING =============== 23171.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23171.3 PRESSURE: 8809000 249.824 5.23621 158.153 5.23771 -18.6712 65.1413 158.153 65.1436 50.2913 GPRESSURE: 8809000 242.27 0.417402 96.5206 24.0216 67.8812 72.6569 209.925 37.658 68.9384 PRESSAVG: 8809000 -19.7009 33.5577 25.151 33.5576 23.4611 -21.5143 25.151 -21.5143 13.1226 GPRESSAVG: 8809000 -19.8995 33.5108 25.4555 33.758 23.5286 -21.1678 24.3907 -21.5169 13.2959 TIMING: 8809000 CPU: 23169.4, 0.00259247/step Wall: 23169.4, 0.00259247/step, 0.857677 hours remaining, 211.078125 MB of memory in use. ENERGY: 8809000 636.5704 1862.0310 1819.8632 118.7968 -212800.3660 18216.0842 0.0000 0.0000 34356.8073 -155790.2131 297.4295 -190147.0204 -155703.7054 299.7106 93.8147 126.3633 561122.6119 5.6276 5.6416 PRESSURE: 8810000 103.726 151.5 151.188 151.499 93.9457 -25.0668 151.189 -25.0678 -80.6146 GPRESSURE: 8810000 231.691 112.286 153.5 175.288 24.2078 -54.8229 157.781 10.5871 -40.5304 PRESSAVG: 8810000 -40.9537 -6.3493 16.1722 -6.3493 14.8257 21.0486 16.1722 21.0486 13.3317 GPRESSAVG: 8810000 -40.6875 -6.13601 15.8352 -6.31411 14.9052 20.6224 16.8691 21.5629 13.2735 TIMING: 8810000 CPU: 23172, 0.00257881/step Wall: 23172, 0.00257881/step, 0.85244 hours remaining, 211.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8810000 609.5633 1829.8887 1877.5930 115.3212 -213006.2736 18389.2374 0.0000 0.0000 34619.3502 -155565.3198 299.7024 -190184.6700 -155466.0858 299.1106 39.0191 71.7895 562945.4253 -4.2655 -4.1696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8810000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8810000 WRITING COORDINATES TO RESTART FILE AT STEP 8810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8811000 -87.0224 152.811 -17.7876 152.809 245.727 36.5469 -17.7876 36.5465 120.327 GPRESSURE: 8811000 -2.61108 113.992 28.5524 116.459 295.431 -17.832 -90.4307 69.45 84.6749 PRESSAVG: 8811000 -28.3179 -6.95073 20.6738 -6.95071 -6.96679 26.7446 20.6739 26.7446 28.9908 GPRESSAVG: 8811000 -28.1617 -7.19849 20.6052 -7.36057 -7.44035 26.6329 20.2287 26.2492 29.134 TIMING: 8811000 CPU: 23174.6, 0.00261453/step Wall: 23174.6, 0.00261453/step, 0.863522 hours remaining, 211.093750 MB of memory in use. ENERGY: 8811000 650.7293 1809.9924 1841.2359 100.3217 -212859.5166 18251.0415 0.0000 0.0000 34668.1290 -155538.0668 300.1247 -190206.1958 -155439.2673 299.5518 93.0106 125.8317 562618.7027 -2.0979 -2.1560 PRESSURE: 8812000 -45.4732 -57.2644 175.418 -57.2642 -208.936 134.944 175.418 134.944 104.929 GPRESSURE: 8812000 12.1464 -74.5709 244.828 -43.8449 -155.616 93.4465 225.431 174.683 92.0002 PRESSAVG: 8812000 20.0283 4.02815 30.3103 4.02811 -5.61628 -10.6378 30.3103 -10.6378 -11.2829 GPRESSAVG: 8812000 20.1622 4.32022 30.4383 4.06092 -5.29928 -10.5034 30.2114 -10.0811 -11.6385 TIMING: 8812000 CPU: 23177.2, 0.00260327/step Wall: 23177.2, 0.00260327/step, 0.859078 hours remaining, 211.093750 MB of memory in use. ENERGY: 8812000 679.0870 1906.3319 1783.3848 104.2494 -212862.6239 18053.8568 0.0000 0.0000 34891.9379 -155443.7760 302.0622 -190335.7139 -155345.4053 300.0749 -49.8266 -17.1563 561804.2012 1.0430 1.0748 LDB: ============= START OF LOAD BALANCING ============== 23181.4 LDB: ============== END OF LOAD BALANCING =============== 23181.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23181.4 LDB: ============= START OF LOAD BALANCING ============== 23181.6 LDB: Largest compute 5797 load 0.024275 is 20.2% of average load 0.120342 LDB: Average compute 0.001357 is 1.1% of average load 0.120342 LDB: TIME 23181.6 LOAD: AVG 0.120342 MAX 0.167636 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.359 MB LDB: TIME 23181.7 LOAD: AVG 0.120342 MAX 0.167636 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: TIME 23181.7 LOAD: AVG 0.120342 MAX 0.167636 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: ============== END OF LOAD BALANCING =============== 23181.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23181.7 PRESSURE: 8813000 -260.119 132.043 -58.9694 132.042 125.926 -98.4309 -58.9692 -98.4328 185.35 GPRESSURE: 8813000 -184.971 90.6851 -47.617 133.505 138.571 -71.8529 -117.261 -131.647 210.11 PRESSAVG: 8813000 11.4919 -21.0933 7.46689 -21.0933 8.13497 -8.5183 7.4669 -8.51827 -18.3618 GPRESSAVG: 8813000 11.4797 -21.5612 6.94803 -21.0961 8.09045 -8.25006 7.30515 -8.53559 -18.3858 TIMING: 8813000 CPU: 23179.8, 0.00260445/step Wall: 23179.8, 0.00260445/step, 0.858744 hours remaining, 211.648438 MB of memory in use. ENERGY: 8813000 616.1474 1879.4236 1834.3189 105.5201 -212773.7148 18217.9005 0.0000 0.0000 34427.6391 -155692.7652 298.0427 -190120.4044 -155594.9430 299.6527 17.0520 54.5702 562804.7632 0.4217 0.3948 PRESSURE: 8814000 88.6097 123.709 -49.7383 123.709 -59.3329 -36.2749 -49.7377 -36.2746 -58.9929 GPRESSURE: 8814000 131.857 145.654 16.0039 91.0897 -80.7795 -30.8122 34.3112 21.034 23.8105 PRESSAVG: 8814000 -44.2684 -18.287 11.6975 -18.287 30.3559 3.80914 11.6976 3.80917 13.1608 GPRESSAVG: 8814000 -44.435 -18.1659 12.1338 -18.3094 30.3321 3.77441 11.7087 3.25702 13.2702 TIMING: 8814000 CPU: 23182.4, 0.00259524/step Wall: 23182.4, 0.00259524/step, 0.854986 hours remaining, 212.175781 MB of memory in use. ENERGY: 8814000 621.3929 1804.7408 1861.3803 126.7477 -213093.4057 18194.8164 0.0000 0.0000 34727.4074 -155756.9201 300.6378 -190484.3276 -155663.8596 299.4433 -9.9054 24.9626 560659.3924 -0.2506 -0.2776 PRESSURE: 8815000 108.79 -55.3303 45.8153 -55.3314 -110.184 -150.723 45.8149 -150.723 -54.2146 GPRESSURE: 8815000 154.608 -12.4497 96.5337 -10.9061 -109.696 -90.1343 58.429 -152.37 -4.81358 PRESSAVG: 8815000 -8.88386 -24.4096 25.2871 -24.4095 23.1161 1.11672 25.2871 1.11672 0.671906 GPRESSAVG: 8815000 -8.89772 -24.4289 24.7941 -24.6596 22.927 1.38869 25.6239 0.97039 0.68322 TIMING: 8815000 CPU: 23185, 0.00258962/step Wall: 23185, 0.00258962/step, 0.852417 hours remaining, 212.175781 MB of memory in use. ENERGY: 8815000 643.3513 1843.5433 1848.1733 107.6802 -212957.5366 18107.8883 0.0000 0.0000 34694.6608 -155712.2394 300.3543 -190406.9002 -155611.6511 299.1213 -18.5363 13.3661 561362.2736 4.9681 4.9042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8815000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8815000 WRITING COORDINATES TO RESTART FILE AT STEP 8815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8816000 -281.561 -29.1729 -34.1901 -29.1731 -124.447 96.5518 -34.1905 96.5519 51.9224 GPRESSURE: 8816000 -198.341 -22.4841 -70.758 -10.9614 -105.398 125.519 -45.0867 87.1768 44.3905 PRESSAVG: 8816000 12.7513 -11.8264 8.2121 -11.8263 15.5749 -26.889 8.21213 -26.889 -22.1573 GPRESSAVG: 8816000 12.7703 -11.5076 8.77127 -12.035 15.871 -26.8288 7.69433 -26.8275 -22.5325 TIMING: 8816000 CPU: 23187.7, 0.00265716/step Wall: 23187.7, 0.00265716/step, 0.873912 hours remaining, 212.300781 MB of memory in use. ENERGY: 8816000 662.1918 1926.6652 1829.5862 105.1044 -213103.9913 17962.6327 0.0000 0.0000 34432.0414 -156185.7696 298.0808 -190617.8110 -156085.2030 298.8871 -118.0283 -86.4493 561937.4538 2.0563 2.0362 LDB: ============= START OF LOAD BALANCING ============== 23191.8 LDB: ============== END OF LOAD BALANCING =============== 23191.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23191.8 LDB: ============= START OF LOAD BALANCING ============== 23192.1 LDB: Largest compute 5808 load 0.023988 is 19.9% of average load 0.120408 LDB: Average compute 0.001356 is 1.1% of average load 0.120408 LDB: TIME 23192.1 LOAD: AVG 0.120408 MAX 0.165747 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 23192.1 LOAD: AVG 0.120408 MAX 0.165747 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 23192.1 LOAD: AVG 0.120408 MAX 0.165747 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: ============== END OF LOAD BALANCING =============== 23192.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23192.1 PRESSURE: 8817000 48.3331 -75.3219 -118.337 -75.3218 280.569 -194.122 -118.337 -194.121 262.595 GPRESSURE: 8817000 46.746 -46.9248 -124.387 -48.2123 282.86 -222.138 -52.323 -122.978 354.23 PRESSAVG: 8817000 -23.4642 -21.5923 24.4072 -21.5923 10.481 3.7725 24.4072 3.7725 27.5393 GPRESSAVG: 8817000 -23.7903 -21.6232 24.0161 -21.1514 10.6663 3.97903 24.7223 3.60049 27.7641 TIMING: 8817000 CPU: 23190.3, 0.00260419/step Wall: 23190.3, 0.00260419/step, 0.855766 hours remaining, 211.078125 MB of memory in use. ENERGY: 8817000 630.0281 1854.3173 1851.2192 109.4002 -213105.4444 18352.4740 0.0000 0.0000 34355.1369 -155952.8688 297.4151 -190308.0057 -155858.5809 298.4977 197.1659 227.9452 559984.4960 4.8520 4.8800 PRESSURE: 8818000 11.6132 32.4467 -194.944 32.4475 -168.189 39.7414 -194.944 39.7407 -116.474 GPRESSURE: 8818000 81.4712 10.0619 -306.79 152.991 -103.736 117.549 -149.34 9.66155 -157.356 PRESSAVG: 8818000 -22.4023 8.77074 -22.7663 8.77077 -0.827139 -5.43028 -22.7663 -5.43022 28.6194 GPRESSAVG: 8818000 -22.2897 8.8519 -22.3814 8.54076 -1.10068 -5.69589 -22.6441 -5.09249 28.7783 TIMING: 8818000 CPU: 23192.9, 0.00258085/step Wall: 23192.9, 0.00258085/step, 0.847378 hours remaining, 211.093750 MB of memory in use. ENERGY: 8818000 664.3359 1867.3038 1850.2886 103.5857 -213040.2252 17988.0681 0.0000 0.0000 34740.8274 -155825.8158 300.7540 -190566.6432 -155728.0125 298.7843 -91.0167 -59.8736 561546.8536 1.7966 1.7960 PRESSURE: 8819000 162.153 187.946 26.7533 187.944 -83.4314 -263.718 26.7525 -263.717 251.091 GPRESSURE: 8819000 230.87 174.26 -22.6071 165.988 -107.173 -248.664 22.4114 -262.272 294.987 PRESSAVG: 8819000 -5.76823 13.29 -25.3402 13.2899 -11.7395 -34.3714 -25.3402 -34.3715 37.2128 GPRESSAVG: 8819000 -5.99318 13.407 -25.0895 13.4886 -11.5244 -34.598 -25.9584 -34.3004 37.2397 TIMING: 8819000 CPU: 23195.5, 0.00258406/step Wall: 23195.5, 0.00258406/step, 0.847715 hours remaining, 211.093750 MB of memory in use. ENERGY: 8819000 636.6787 1907.7161 1839.8373 102.0832 -213036.2148 18234.2252 0.0000 0.0000 34332.7747 -155982.8997 297.2215 -190315.6743 -155895.4918 298.4108 109.9376 139.5616 561785.9679 6.5683 6.5740 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8820000 WRITING COORDINATES TO RESTART FILE AT STEP 8820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8820000 -45.5663 245.028 -41.5053 245.027 -106.733 -91.2355 -41.5048 -91.2357 -75.8922 GPRESSURE: 8820000 -59.6874 272.026 -45.0801 188.559 -72.265 -92.4983 -11.5693 -89.2627 7.22615 PRESSAVG: 8820000 -44.6828 16.8093 10.1979 16.8093 8.32299 15.0307 10.1979 15.0307 42.8643 GPRESSAVG: 8820000 -44.7302 16.9536 9.79357 16.9431 8.23956 14.9989 10.2192 15.1695 43.0259 TIMING: 8820000 CPU: 23198.2, 0.00270324/step Wall: 23198.2, 0.00270324/step, 0.886061 hours remaining, 211.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8820000 630.8019 1953.2347 1831.2382 112.4173 -212924.9256 18103.4743 0.0000 0.0000 34741.5570 -155552.2022 300.7603 -190293.7592 -155457.3567 298.9245 -76.0638 -41.5754 563042.4713 2.1682 2.1784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8820000 LDB: ============= START OF LOAD BALANCING ============== 23202.3 LDB: ============== END OF LOAD BALANCING =============== 23202.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23202.3 LDB: ============= START OF LOAD BALANCING ============== 23202.6 LDB: Largest compute 5797 load 0.021697 is 18.0% of average load 0.120426 LDB: Average compute 0.001348 is 1.1% of average load 0.120426 LDB: TIME 23202.6 LOAD: AVG 0.120426 MAX 0.167087 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.559 MB LDB: TIME 23202.6 LOAD: AVG 0.120426 MAX 0.167087 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: TIME 23202.6 LOAD: AVG 0.120426 MAX 0.167087 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: ============== END OF LOAD BALANCING =============== 23202.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23202.6 PRESSURE: 8821000 20.3396 -149.333 -52.3093 -149.334 -279.793 -73.6935 -52.3097 -73.6937 -80.3084 GPRESSURE: 8821000 15.1607 -86.9331 -131.859 -136.233 -201.7 -41.6021 -14.0003 -61.1977 -51.082 PRESSAVG: 8821000 -9.77854 -0.164204 -1.12549 -0.164192 -0.899184 2.81822 -1.12549 2.81819 16.5659 GPRESSAVG: 8821000 -9.65551 -0.183535 -1.03293 -0.166034 -0.765315 3.58116 -0.844469 2.01014 16.461 TIMING: 8821000 CPU: 23200.8, 0.00261132/step Wall: 23200.8, 0.00261132/step, 0.855208 hours remaining, 210.628906 MB of memory in use. ENERGY: 8821000 670.4830 1874.0823 1839.9509 104.9393 -212589.8598 17959.4821 0.0000 0.0000 34494.9533 -155645.9689 298.6255 -190140.9222 -155552.6718 299.3254 -113.2539 -79.2069 561608.5417 1.9627 2.0134 PRESSURE: 8822000 -14.2454 -69.4376 210.219 -69.4376 8.47359 -34.6437 210.219 -34.6446 -95.7861 GPRESSURE: 8822000 -40.1238 22.6138 238.824 -139.863 49.8607 -60.9238 193.471 -25.8811 -17.7465 PRESSAVG: 8822000 29.9331 -53.2421 -1.51816 -53.2421 -10.9659 9.13523 -1.51821 9.13525 -12.482 GPRESSAVG: 8822000 29.7634 -53.1999 -1.76525 -53.7888 -10.8678 8.70113 -1.22454 9.55666 -12.5075 TIMING: 8822000 CPU: 23203.4, 0.00259254/step Wall: 23203.4, 0.00259254/step, 0.848335 hours remaining, 210.832031 MB of memory in use. ENERGY: 8822000 636.5690 1881.9319 1835.7713 100.8258 -212729.2588 18046.8446 0.0000 0.0000 34681.5720 -155545.7443 300.2410 -190227.3162 -155462.6545 299.4871 -33.8527 -2.6699 561840.1763 2.1617 2.1294 PRESSURE: 8823000 -158.216 55.5129 87.8 55.5126 -25.0414 29.6666 87.8003 29.6665 214.15 GPRESSURE: 8823000 -127.846 129.887 121.701 49.899 40.0996 4.60143 27.0895 31.1672 202.186 PRESSAVG: 8823000 30.4001 12.5151 -9.60874 12.5151 -42.5086 -11.9501 -9.60875 -11.9501 9.92133 GPRESSAVG: 8823000 30.2996 12.9988 -9.02004 12.7412 -42.3806 -11.2937 -10.042 -12.3469 10.1417 TIMING: 8823000 CPU: 23206, 0.00260261/step Wall: 23206, 0.00260261/step, 0.850908 hours remaining, 210.832031 MB of memory in use. ENERGY: 8823000 652.2391 1885.6182 1847.9226 109.1998 -212902.1748 18193.0890 0.0000 0.0000 34587.5197 -155626.5863 299.4268 -190214.1060 -155535.3271 299.1468 10.2976 38.1464 563462.1328 -0.7290 -0.6464 PRESSURE: 8824000 -100.782 62.34 21.8886 62.3395 -1.77595 -14.7998 21.8884 -14.799 -9.3685 GPRESSURE: 8824000 -146.628 -22.901 -25.493 51.6458 54.1862 25.6788 141.704 69.7085 76.154 PRESSAVG: 8824000 -32.4754 -1.25318 0.523995 -1.25317 35.4307 12.0309 0.52399 12.0309 -5.03471 GPRESSAVG: 8824000 -32.6089 -2.16703 0.680003 -0.667846 35.3153 11.9793 -0.0013839 12.8691 -5.01921 TIMING: 8824000 CPU: 23208.6, 0.00258986/step Wall: 23208.6, 0.00258986/step, 0.84602 hours remaining, 210.832031 MB of memory in use. ENERGY: 8824000 645.2677 1922.0240 1855.5441 118.2952 -212937.8816 18168.0071 0.0000 0.0000 34662.1562 -155566.5873 300.0729 -190228.7436 -155470.9686 299.7282 -37.3087 -5.4292 562878.4751 -0.6931 -0.7709 LDB: ============= START OF LOAD BALANCING ============== 23212.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23212.7 LDB: =============== DONE WITH MIGRATION ================ 23212.7 LDB: ============= START OF LOAD BALANCING ============== 23213 LDB: Largest compute 5808 load 0.023221 is 19.3% of average load 0.120261 LDB: Average compute 0.001357 is 1.1% of average load 0.120261 LDB: TIME 23213 LOAD: AVG 0.120261 MAX 0.167717 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 23213 LOAD: AVG 0.120261 MAX 0.167717 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 23213 LOAD: AVG 0.120261 MAX 0.167717 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23213 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23213 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8825000 WRITING COORDINATES TO RESTART FILE AT STEP 8825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8825000 65.4552 -211.264 -138.883 -211.264 -153.582 -54.7683 -138.883 -54.7676 75.6188 GPRESSURE: 8825000 56.1095 -255.553 -126.117 -124.188 -54.8044 -26.6638 -92.273 -1.29154 82.8709 PRESSAVG: 8825000 37.4874 37.6304 14.1164 37.6304 -52.5609 2.64078 14.1164 2.64084 14.3469 GPRESSAVG: 8825000 37.8814 38.1324 13.4645 37.2816 -52.5717 2.63667 14.6719 2.49108 14.0932 TIMING: 8825000 CPU: 23211.2, 0.00268695/step Wall: 23211.2, 0.00268695/step, 0.876992 hours remaining, 211.714844 MB of memory in use. ENERGY: 8825000 666.6030 1888.5292 1832.4589 107.1525 -212654.2088 18055.3968 0.0000 0.0000 34546.8285 -155557.2398 299.0745 -190104.0684 -155460.2125 299.7820 -4.1694 28.0587 561650.3756 -0.2422 -0.1990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8825000 PRESSURE: 8826000 -251.063 -132.188 7.52593 -132.188 -273.793 57.2447 7.52565 57.2433 -383.923 GPRESSURE: 8826000 -251.263 -129.88 10.8442 -193.874 -218.073 89.7054 35.9102 -2.49493 -344.105 PRESSAVG: 8826000 -14.0591 11.1606 25.7554 11.1605 10.0999 -18.5611 25.7554 -18.5611 10.1812 GPRESSAVG: 8826000 -14.2164 10.9665 25.6134 11.3444 10.235 -18.6031 25.7268 -19.0047 10.13 TIMING: 8826000 CPU: 23213.9, 0.00261174/step Wall: 23213.9, 0.00261174/step, 0.851718 hours remaining, 211.714844 MB of memory in use. ENERGY: 8826000 665.6017 1836.3765 1869.0280 119.6927 -212342.1926 17619.0872 0.0000 0.0000 34639.5043 -155592.9023 299.8769 -190232.4066 -155495.2837 299.5607 -302.9263 -271.1469 561635.3944 2.0740 2.0495 PRESSURE: 8827000 -84.896 49.1614 -212.973 49.1624 125.626 -68.7562 -212.974 -68.7562 12.3662 GPRESSURE: 8827000 -92.9862 47.3367 -202.522 30.0935 194.507 -35.7441 -228.854 -28.4157 52.2321 PRESSAVG: 8827000 27.8574 -13.2542 42.6429 -13.2542 -24.8517 -22.2114 42.6429 -22.2114 9.00802 GPRESSAVG: 8827000 27.7437 -12.9243 42.3324 -13.4137 -24.8074 -22.1807 43.0321 -22.1015 9.07527 TIMING: 8827000 CPU: 23216.4, 0.00259233/step Wall: 23216.4, 0.00259233/step, 0.844667 hours remaining, 211.730469 MB of memory in use. ENERGY: 8827000 601.1824 1897.1325 1875.0034 105.4893 -213017.1321 18179.7508 0.0000 0.0000 34659.6178 -155698.9558 300.0510 -190358.5736 -155597.2745 299.1283 17.6986 51.2510 561851.2023 4.0046 4.0039 PRESSURE: 8828000 119.226 -183.1 99.2686 -183.101 136.877 -89.7219 99.2674 -89.723 77.5087 GPRESSURE: 8828000 144.755 -140.113 78.2075 -196.681 127.998 -91.0009 123.157 -48.3172 169.895 PRESSAVG: 8828000 -44.4935 12.8736 3.91669 12.8736 40.7115 13.1927 3.91668 13.1928 5.44066 GPRESSAVG: 8828000 -44.2895 12.6064 4.64657 12.7491 40.7892 13.4761 3.52189 13.0762 5.21516 TIMING: 8828000 CPU: 23219, 0.00259166/step Wall: 23219, 0.00259166/step, 0.843728 hours remaining, 211.730469 MB of memory in use. ENERGY: 8828000 624.5265 1869.2997 1840.8399 111.9618 -213221.1491 18243.8006 0.0000 0.0000 34768.6765 -155762.0441 300.9951 -190530.7205 -155667.9207 299.1967 111.2040 147.5492 559237.4382 0.5529 0.5716 LDB: ============= START OF LOAD BALANCING ============== 23223.2 LDB: ============== END OF LOAD BALANCING =============== 23223.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23223.2 LDB: ============= START OF LOAD BALANCING ============== 23223.4 LDB: Largest compute 5798 load 0.022301 is 18.5% of average load 0.120343 LDB: Average compute 0.001348 is 1.1% of average load 0.120343 LDB: TIME 23223.4 LOAD: AVG 0.120343 MAX 0.168083 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.109 MB LDB: TIME 23223.4 LOAD: AVG 0.120343 MAX 0.168083 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.109 MB LDB: TIME 23223.4 LOAD: AVG 0.120343 MAX 0.168083 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.109 MB LDB: ============== END OF LOAD BALANCING =============== 23223.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23223.5 PRESSURE: 8829000 -259.542 -126.264 85.5368 -126.264 -188.685 -69.5326 85.5373 -69.5332 40.6332 GPRESSURE: 8829000 -242.387 -94.6535 130.319 -89.1993 -122.115 -76.8866 42.5429 -106.312 48.5131 PRESSAVG: 8829000 7.48462 -10.3721 6.38276 -10.372 -3.54927 -12.0199 6.38279 -12.0198 2.18146 GPRESSAVG: 8829000 7.40582 -10.2111 6.20121 -10.5666 -3.34614 -12.3298 6.62375 -11.511 2.1325 TIMING: 8829000 CPU: 23221.6, 0.00260785/step Wall: 23221.6, 0.00260785/step, 0.848275 hours remaining, 212.054688 MB of memory in use. ENERGY: 8829000 627.3549 1897.7329 1867.1431 125.1101 -212357.8250 17691.9153 0.0000 0.0000 34596.0828 -155552.4860 299.5009 -190148.5688 -155455.2203 299.4000 -135.8649 -105.3296 561799.0747 2.0389 2.0641 PRESSURE: 8830000 -40.3994 -154.702 -149.569 -154.703 121.522 31.0589 -149.569 31.0584 104.445 GPRESSURE: 8830000 27.328 -92.0725 -155.655 -202.715 122.922 -49.4394 -115.08 64.9454 128.986 PRESSAVG: 8830000 -11.2215 0.378636 7.26204 0.378595 -0.3416 -9.28758 7.26203 -9.2876 -0.490033 GPRESSAVG: 8830000 -11.0175 0.0322494 7.22392 0.613178 -0.478746 -8.8656 6.91095 -9.42252 -0.541733 TIMING: 8830000 CPU: 23224.2, 0.00259588/step Wall: 23224.2, 0.00259588/step, 0.843662 hours remaining, 212.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8830000 641.9217 1860.9463 1811.1874 110.4207 -213265.5755 18442.4762 0.0000 0.0000 34709.2261 -155689.3970 300.4804 -190398.6231 -155593.7362 299.5002 61.8559 93.0786 561221.3043 -4.0177 -4.0126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8830000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8830000 WRITING COORDINATES TO RESTART FILE AT STEP 8830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8831000 -106.824 -85.8099 -76.4362 -85.8107 -19.5061 -97.5914 -76.4364 -97.5908 253.141 GPRESSURE: 8831000 -54.7389 -167.31 -116.024 16.939 43.6537 -114.772 -81.2745 -32.2512 241.083 PRESSAVG: 8831000 -10.1115 1.89055 -6.23267 1.89053 -16.3633 -18.8733 -6.23268 -18.8733 23.6446 GPRESSAVG: 8831000 -10.1836 1.79226 -6.1044 1.54369 -16.4726 -19.0117 -6.17431 -18.9874 23.5298 TIMING: 8831000 CPU: 23226.9, 0.00266065/step Wall: 23226.9, 0.00266065/step, 0.863972 hours remaining, 212.164062 MB of memory in use. ENERGY: 8831000 616.9313 1979.6878 1813.9341 112.0012 -213212.8830 18174.7284 0.0000 0.0000 34719.6744 -155795.9259 300.5709 -190515.6003 -155706.5165 298.8988 42.2702 76.6659 559796.9082 -0.9434 -1.0421 PRESSURE: 8832000 7.68457 29.5471 28.1356 29.5464 132.708 -27.87 28.135 -27.8708 -155.759 GPRESSURE: 8832000 57.0157 9.55007 38.5014 26.1344 159.695 25.3995 4.95541 -76.0944 -122.913 PRESSAVG: 8832000 49.1011 4.74397 -9.88698 4.744 -25.594 -5.65061 -9.88697 -5.6506 -5.46591 GPRESSAVG: 8832000 48.9154 4.83428 -9.98252 4.73961 -25.5163 -5.57389 -9.92785 -5.57711 -5.49622 TIMING: 8832000 CPU: 23229.5, 0.00260219/step Wall: 23229.5, 0.00260219/step, 0.844266 hours remaining, 212.164062 MB of memory in use. ENERGY: 8832000 650.7060 1871.7206 1846.9627 112.4004 -212847.0505 18145.9645 0.0000 0.0000 34627.8746 -155591.4218 299.7762 -190219.2964 -155496.8348 299.9532 -5.1220 31.2659 562951.2726 6.0137 5.9676 LDB: ============= START OF LOAD BALANCING ============== 23233.7 LDB: ============== END OF LOAD BALANCING =============== 23233.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23233.7 LDB: ============= START OF LOAD BALANCING ============== 23233.9 LDB: Largest compute 5797 load 0.023570 is 19.6% of average load 0.120238 LDB: Average compute 0.001350 is 1.1% of average load 0.120238 LDB: TIME 23233.9 LOAD: AVG 0.120238 MAX 0.169055 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.227 MB LDB: TIME 23233.9 LOAD: AVG 0.120238 MAX 0.169055 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.227 MB LDB: TIME 23233.9 LOAD: AVG 0.120238 MAX 0.169055 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.227 MB LDB: ============== END OF LOAD BALANCING =============== 23233.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23233.9 PRESSURE: 8833000 125.019 126.701 -82.595 126.701 -16.0819 -8.60272 -82.5951 -8.60517 -73.2363 GPRESSURE: 8833000 142.294 103.308 -61.9485 41.9036 9.65844 -2.23565 -166.364 -43.8094 -24.1996 PRESSAVG: 8833000 28.1349 17.6017 28.3699 17.6017 -0.996399 -1.82024 28.3698 -1.82023 -20.0813 GPRESSAVG: 8833000 28.1625 17.3802 28.3067 17.8198 -1.34571 -1.86281 28.2773 -1.74566 -19.7402 TIMING: 8833000 CPU: 23232.1, 0.00262134/step Wall: 23232.1, 0.00262134/step, 0.849752 hours remaining, 211.789062 MB of memory in use. ENERGY: 8833000 649.4329 1877.4198 1861.3470 99.0520 -213228.8201 18295.6114 0.0000 0.0000 34739.7818 -155706.1752 300.7450 -190445.9570 -155610.5086 299.2132 11.9002 42.5842 561103.7115 2.3524 2.3589 PRESSURE: 8834000 -243.181 -94.5559 -10.6223 -94.5555 -198.114 -64.1521 -10.6224 -64.1508 -15.7486 GPRESSURE: 8834000 -251.478 -55.0941 -25.3516 -45.4027 -195.602 -66.03 -13.1782 -67.6805 90.377 PRESSAVG: 8834000 20.0035 -22.8711 -14.1328 -22.8711 -18.0478 -11.4777 -14.1328 -11.4777 0.00915982 GPRESSAVG: 8834000 19.5675 -22.7858 -13.7532 -22.5261 -17.6887 -11.8154 -14.05 -11.4159 -0.327822 TIMING: 8834000 CPU: 23234.7, 0.00259425/step Wall: 23234.7, 0.00259425/step, 0.84025 hours remaining, 212.187500 MB of memory in use. ENERGY: 8834000 633.4749 1888.9986 1823.1642 119.4871 -212673.9917 17819.1753 0.0000 0.0000 34629.8067 -155759.8850 299.7929 -190389.6917 -155668.2223 299.0708 -152.3479 -118.9008 561163.9561 0.6550 0.5170 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8835000 WRITING COORDINATES TO RESTART FILE AT STEP 8835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8835000 -249.355 119.623 117.771 119.622 -364.081 109.924 117.771 109.925 129.723 GPRESSURE: 8835000 -196.642 63.9336 80.0025 154.943 -321.689 110.463 95.2273 79.8177 137.506 PRESSAVG: 8835000 12.308 -1.18233 15.1611 -1.18233 -11.5797 -27.2642 15.161 -27.2641 12.8768 GPRESSAVG: 8835000 12.3146 -1.25133 14.758 -1.29104 -11.7462 -27.0691 14.7357 -27.587 12.9251 TIMING: 8835000 CPU: 23237.4, 0.00264373/step Wall: 23237.4, 0.00264373/step, 0.855541 hours remaining, 212.312500 MB of memory in use. ENERGY: 8835000 634.3418 1875.6394 1841.2087 114.6048 -212458.0296 17826.0246 0.0000 0.0000 34423.9205 -155742.2899 298.0105 -190166.2104 -155652.9401 299.1515 -161.2374 -126.9414 562775.1163 4.5351 4.4978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8835000 WRITING VELOCITIES TO RESTART FILE AT STEP 8835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8836000 -85.9612 125.561 -117.695 125.56 48.0003 126.159 -117.696 126.159 32.7902 GPRESSURE: 8836000 -114.08 153.044 -113.49 59.0115 90.465 107.025 -77.7003 147.993 116.519 PRESSAVG: 8836000 -16.9819 17.4069 -4.4919 17.4069 15.4238 14.1576 -4.49184 14.1576 28.6619 GPRESSAVG: 8836000 -16.7307 17.3942 -4.43595 17.4562 15.1233 13.7228 -4.47095 14.404 28.4186 TIMING: 8836000 CPU: 23240, 0.00260424/step Wall: 23240, 0.00260424/step, 0.842037 hours remaining, 212.312500 MB of memory in use. ENERGY: 8836000 617.8290 1865.3848 1822.2594 111.8862 -212863.3620 18143.7420 0.0000 0.0000 34348.0189 -155954.2418 297.3534 -190302.2606 -155854.4894 298.6025 -1.7236 30.9679 561351.7873 9.0346 8.9371 LDB: ============= START OF LOAD BALANCING ============== 23244.1 LDB: ============== END OF LOAD BALANCING =============== 23244.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23244.1 LDB: ============= START OF LOAD BALANCING ============== 23244.4 LDB: Largest compute 5797 load 0.026035 is 21.7% of average load 0.120241 LDB: Average compute 0.001358 is 1.1% of average load 0.120241 LDB: TIME 23244.4 LOAD: AVG 0.120241 MAX 0.171133 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 23244.4 LOAD: AVG 0.120241 MAX 0.171133 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: TIME 23244.4 LOAD: AVG 0.120241 MAX 0.171133 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: ============== END OF LOAD BALANCING =============== 23244.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23244.4 PRESSURE: 8837000 246.048 64.542 -83.5093 64.5422 -189.465 82.7216 -83.5097 82.7216 -85.0321 GPRESSURE: 8837000 246.372 44.6637 -6.93638 -12.935 -103.786 -2.00768 3.65116 113.003 -67.9789 PRESSAVG: 8837000 -26.5086 0.399486 0.162079 0.399483 -20.4877 -15.3112 0.162132 -15.3112 21.9415 GPRESSAVG: 8837000 -26.6268 0.414384 0.1578 0.05971 -20.5826 -15.3057 0.287838 -15.3343 22.1401 TIMING: 8837000 CPU: 23242.6, 0.0026176/step Wall: 23242.6, 0.0026176/step, 0.84563 hours remaining, 212.246094 MB of memory in use. ENERGY: 8837000 621.9272 1940.4159 1814.6740 86.9678 -213003.7643 18257.5778 0.0000 0.0000 34357.0610 -155925.1406 297.4317 -190282.2016 -155828.7940 298.3233 -9.4830 24.8689 561072.4684 -8.3516 -8.3565 PRESSURE: 8838000 27.1301 110.123 -138.884 110.124 27.6955 -159.378 -138.884 -159.378 -106.967 GPRESSURE: 8838000 33.0295 55.1151 -176.582 86.8865 62.7988 -147.871 -92.8354 -135.697 -37.7682 PRESSAVG: 8838000 -13.0041 -18.4064 -24.3234 -18.4065 8.47155 -24.3222 -24.3234 -24.3223 30.7194 GPRESSAVG: 8838000 -13.2759 -18.1789 -24.0885 -18.2692 8.60436 -24.1046 -24.4913 -24.6081 30.5793 TIMING: 8838000 CPU: 23245.2, 0.00259236/step Wall: 23245.2, 0.00259236/step, 0.836757 hours remaining, 212.449219 MB of memory in use. ENERGY: 8838000 640.2796 1959.2774 1825.6201 108.8735 -212994.1315 18184.4042 0.0000 0.0000 34509.7166 -155765.9601 298.7533 -190275.6767 -155665.3881 299.1905 -17.3805 19.3534 562331.7706 8.7289 8.6359 PRESSURE: 8839000 -109.02 16.0384 -66.7657 16.0383 -102.106 -48.4662 -66.7658 -48.467 -29.7255 GPRESSURE: 8839000 -130.969 50.3825 -84.2466 20.4433 -11.5626 -42.4137 -19.0268 -49.9877 -15.6925 PRESSAVG: 8839000 29.7789 -9.29176 8.57241 -9.29177 -7.98741 -0.774467 8.57243 -0.774493 -8.0388 GPRESSAVG: 8839000 29.9007 -9.4126 8.27748 -9.5877 -8.14975 -0.492816 8.67496 -0.845493 -8.17035 TIMING: 8839000 CPU: 23247.8, 0.00259122/step Wall: 23247.8, 0.00259122/step, 0.835668 hours remaining, 212.449219 MB of memory in use. ENERGY: 8839000 643.9147 1840.6563 1878.1321 104.1693 -213071.6062 18035.5460 0.0000 0.0000 34562.1664 -156007.0213 299.2073 -190569.1877 -155907.7717 298.8073 -80.2838 -52.7413 560736.8870 4.5842 4.5269 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8840000 WRITING COORDINATES TO RESTART FILE AT STEP 8840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8840000 36.0918 -88.925 20.5987 -88.9249 -177.282 -54.9161 20.5982 -54.9151 141.79 GPRESSURE: 8840000 25.727 -60.2553 -4.2159 -40.9637 -126.35 -86.613 47.0764 -65.4132 199.248 PRESSAVG: 8840000 24.03 -38.5865 25.0138 -38.5865 -19.6322 12.2959 25.0137 12.2959 12.7022 GPRESSAVG: 8840000 24.2249 -38.3312 24.6692 -38.1412 -19.9182 12.0626 25.3525 12.3722 12.9445 TIMING: 8840000 CPU: 23250.4, 0.00261111/step Wall: 23250.4, 0.00261111/step, 0.841357 hours remaining, 212.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8840000 698.2341 1951.1496 1839.4653 113.7923 -213396.3997 18352.9020 0.0000 0.0000 34721.8689 -155718.9875 300.5899 -190440.8564 -155625.2332 299.6336 0.1999 32.8752 562084.8852 5.7000 5.7504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8840000 LDB: ============= START OF LOAD BALANCING ============== 23254.5 LDB: ============== END OF LOAD BALANCING =============== 23254.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23254.5 LDB: ============= START OF LOAD BALANCING ============== 23254.8 LDB: Largest compute 5797 load 0.024468 is 20.3% of average load 0.120334 LDB: Average compute 0.001350 is 1.1% of average load 0.120334 LDB: TIME 23254.8 LOAD: AVG 0.120334 MAX 0.170576 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 23254.8 LOAD: AVG 0.120334 MAX 0.170576 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: TIME 23254.8 LOAD: AVG 0.120334 MAX 0.170576 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: ============== END OF LOAD BALANCING =============== 23254.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23254.8 PRESSURE: 8841000 -147.23 131.573 6.58475 131.574 -238.529 -127.47 6.58414 -127.472 -117.856 GPRESSURE: 8841000 -69.0586 136.893 24.4728 64.8366 -192.348 -212.495 -35.1124 -126.382 -150.603 PRESSAVG: 8841000 -40.5762 -22.1196 17.9671 -22.1197 14.1856 -10.7705 17.9671 -10.7705 10.8299 GPRESSAVG: 8841000 -40.7654 -22.29 18.1925 -22.5241 14.7054 -11.2577 17.8004 -10.384 10.6885 TIMING: 8841000 CPU: 23253, 0.00261617/step Wall: 23253, 0.00261617/step, 0.842263 hours remaining, 211.660156 MB of memory in use. ENERGY: 8841000 684.5138 1953.3176 1801.7189 90.6045 -213013.9199 18144.9323 0.0000 0.0000 34727.0452 -155611.7876 300.6347 -190338.8328 -155516.9471 299.8644 -167.8716 -137.3364 562659.4623 -5.1869 -5.1239 PRESSURE: 8842000 290.993 14.5559 -23.6173 14.5566 -151.809 -48.4889 -23.6163 -48.4879 210.981 GPRESSURE: 8842000 357.206 -40.6701 -70.7315 9.33346 -108.579 -62.5695 10.2733 -88.0603 208.447 PRESSAVG: 8842000 -2.02466 -17.5553 -3.27637 -17.5553 15.3229 -8.51468 -3.27635 -8.51468 -18.6896 GPRESSAVG: 8842000 -1.82641 -17.7664 -3.49646 -17.3235 14.985 -8.74087 -2.82197 -8.68732 -18.7915 TIMING: 8842000 CPU: 23255.6, 0.00259523/step Wall: 23255.6, 0.00259523/step, 0.8348 hours remaining, 211.859375 MB of memory in use. ENERGY: 8842000 659.2802 1917.3658 1852.5163 105.7111 -212886.8520 18210.7156 0.0000 0.0000 34696.6043 -155444.6588 300.3712 -190141.2631 -155350.7118 299.7189 116.7219 152.3582 561628.2316 -1.7971 -1.8777 PRESSURE: 8843000 -141.435 -19.9416 -35.3802 -19.9414 35.2925 20.9846 -35.3801 20.9833 -83.5409 GPRESSURE: 8843000 -114.061 -54.4047 -52.1514 23.0373 48.8105 5.74247 23.9689 -27.0079 -20.4191 PRESSAVG: 8843000 -0.60762 31.2627 -32.8296 31.2627 -12.6483 8.93992 -32.8296 8.93995 28.3879 GPRESSAVG: 8843000 -1.04681 31.3612 -32.4381 30.8469 -12.6894 9.4438 -33.2406 8.43661 28.6888 TIMING: 8843000 CPU: 23258.2, 0.00260228/step Wall: 23258.2, 0.00260228/step, 0.836345 hours remaining, 211.859375 MB of memory in use. ENERGY: 8843000 656.0274 1877.8644 1848.8333 104.7331 -213210.9484 18301.2812 0.0000 0.0000 34743.9365 -155678.2724 300.7809 -190422.2090 -155585.5996 300.3966 -63.2278 -28.5564 561612.7205 5.0440 4.9842 PRESSURE: 8844000 6.37724 0.0116751 -11.2575 0.0119841 50.0379 -274.934 -11.2576 -274.934 36.3668 GPRESSURE: 8844000 33.8943 -63.339 -72.4918 38.5602 102.555 -218.639 14.3526 -365.368 59.992 PRESSAVG: 8844000 30.3079 47.9249 -20.7789 47.925 -29.7661 9.21067 -20.779 9.21066 1.60501 GPRESSAVG: 8844000 30.3771 47.8093 -20.7345 48.1941 -29.8949 9.55877 -21.0515 9.90228 1.32498 TIMING: 8844000 CPU: 23260.8, 0.00260311/step Wall: 23260.8, 0.00260311/step, 0.835888 hours remaining, 211.859375 MB of memory in use. ENERGY: 8844000 660.6790 1881.6981 1838.3786 101.6765 -213056.7451 18216.4093 0.0000 0.0000 34654.5670 -155703.3365 300.0072 -190357.9036 -155609.0856 299.2323 30.9273 65.4804 561266.6356 0.7156 0.6024 LDB: ============= START OF LOAD BALANCING ============== 23264.9 LDB: ============== END OF LOAD BALANCING =============== 23264.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23264.9 LDB: ============= START OF LOAD BALANCING ============== 23265.2 LDB: Largest compute 5797 load 0.024388 is 20.3% of average load 0.120301 LDB: Average compute 0.001356 is 1.1% of average load 0.120301 LDB: TIME 23265.2 LOAD: AVG 0.120301 MAX 0.168997 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.789 MB LDB: TIME 23265.2 LOAD: AVG 0.120301 MAX 0.168997 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.988 MB LDB: TIME 23265.2 LOAD: AVG 0.120301 MAX 0.168997 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.988 MB LDB: ============== END OF LOAD BALANCING =============== 23265.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23265.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8845000 WRITING COORDINATES TO RESTART FILE AT STEP 8845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8845000 -331.483 -227.78 -49.1286 -227.781 -360.554 166.964 -49.1291 166.963 -372.176 GPRESSURE: 8845000 -306.65 -190.124 -104.308 -183.393 -310.076 -1.12144 -11.8844 250.375 -347.967 PRESSAVG: 8845000 15.8829 42.872 13.4072 42.872 -59.4571 17.0495 13.4071 17.0495 46.5236 GPRESSAVG: 8845000 15.9215 43.2206 13.286 42.7655 -59.5408 16.6105 13.816 17.3676 46.292 TIMING: 8845000 CPU: 23263.5, 0.00270169/step Wall: 23263.5, 0.00270169/step, 0.866792 hours remaining, 210.695312 MB of memory in use. ENERGY: 8845000 654.4689 1890.2868 1843.9308 110.5776 -212270.9230 17736.9543 0.0000 0.0000 34469.2107 -155565.4940 298.4026 -190034.7046 -155477.7223 299.6711 -354.7375 -321.5642 564142.7679 0.9831 0.8909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8845000 PRESSURE: 8846000 55.8469 -36.4157 -5.96595 -36.4168 -136.892 51.3985 -5.96579 51.3995 -38.5254 GPRESSURE: 8846000 51.5911 -81.8539 -38.2769 -30.5644 -34.0905 -28.6692 -31.6567 49.7454 -30.5458 PRESSAVG: 8846000 49.0541 -12.8467 -7.34038 -12.8467 -69.4503 6.84038 -7.34035 6.84044 20.1607 GPRESSAVG: 8846000 49.0596 -12.7627 -7.33552 -12.6101 -69.3686 7.08958 -7.41648 6.54781 20.318 TIMING: 8846000 CPU: 23266.1, 0.00259709/step Wall: 23266.1, 0.00259709/step, 0.832513 hours remaining, 210.695312 MB of memory in use. ENERGY: 8846000 648.6274 1851.5308 1843.8675 113.7695 -212655.8237 18124.1961 0.0000 0.0000 34764.5677 -155309.2648 300.9595 -190073.8325 -155206.8768 299.9709 -39.8569 -4.3484 564453.5911 -0.0785 0.0030 PRESSURE: 8847000 -304.122 -56.6545 -222.513 -56.6551 -297.402 -43.1865 -222.514 -43.1869 37.8242 GPRESSURE: 8847000 -249.667 0.521956 -202.837 -93.8864 -212.888 -4.01791 -215.461 -96.4373 -4.52461 PRESSAVG: 8847000 62.3669 2.07955 -19.8795 2.07955 -28.6336 -17.6785 -19.8795 -17.6785 -31.2307 GPRESSAVG: 8847000 62.3195 2.29111 -19.5575 1.7908 -29.0501 -17.7597 -19.9775 -17.6894 -31.2111 TIMING: 8847000 CPU: 23268.7, 0.00259419/step Wall: 23268.7, 0.00259419/step, 0.830862 hours remaining, 210.765625 MB of memory in use. ENERGY: 8847000 613.1068 1858.6103 1837.2897 105.7526 -212295.5943 17812.6276 0.0000 0.0000 34488.8270 -155579.3803 298.5724 -190068.2073 -155492.4654 299.5498 -187.9000 -155.6931 562910.9137 0.8342 0.6861 PRESSURE: 8848000 -3.8305 7.71885 -25.0936 7.71885 -215.223 69.3667 -25.092 69.3673 -158.875 GPRESSURE: 8848000 -14.6461 -13.8796 -57.5777 -62.145 -141.776 69.8087 -42.8554 50.4801 -126.524 PRESSAVG: 8848000 32.7556 -7.41129 -14.9393 -7.41131 -20.3624 -15.7391 -14.9393 -15.7392 -26.961 GPRESSAVG: 8848000 32.5196 -7.38692 -14.7775 -7.2111 -19.9178 -15.5968 -14.7689 -16.0385 -27.1557 TIMING: 8848000 CPU: 23271.3, 0.00259796/step Wall: 23271.3, 0.00259796/step, 0.831347 hours remaining, 210.765625 MB of memory in use. ENERGY: 8848000 638.8946 1875.3809 1844.2577 103.0350 -213296.3382 18334.5450 0.0000 0.0000 34397.1894 -156103.0357 297.7791 -190500.2251 -156010.7588 299.2028 -125.9762 -94.3151 563393.1656 -4.8559 -4.8513 LDB: ============= START OF LOAD BALANCING ============== 23275.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23275.4 LDB: =============== DONE WITH MIGRATION ================ 23275.4 LDB: ============= START OF LOAD BALANCING ============== 23275.7 LDB: Largest compute 5797 load 0.024886 is 20.7% of average load 0.120347 LDB: Average compute 0.001351 is 1.1% of average load 0.120347 LDB: TIME 23275.7 LOAD: AVG 0.120347 MAX 0.170015 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 23275.7 LOAD: AVG 0.120347 MAX 0.170015 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.258 MB LDB: TIME 23275.7 LOAD: AVG 0.120347 MAX 0.170015 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.258 MB LDB: ============== END OF LOAD BALANCING =============== 23275.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23275.7 PRESSURE: 8849000 -96.2148 -43.7186 -36.9163 -43.7188 -111.423 37.546 -36.9163 37.5469 21.2255 GPRESSURE: 8849000 -82.1003 -87.6382 -33.6036 -61.4887 -31.3761 45.0345 -64.4151 47.5557 42.3365 PRESSAVG: 8849000 36.6685 -5.07501 -7.27227 -5.07503 -38.3898 -30.5836 -7.27224 -30.5836 17.4674 GPRESSAVG: 8849000 36.56 -5.50331 -7.68251 -4.75774 -38.2112 -30.6335 -6.89659 -30.7527 17.4786 TIMING: 8849000 CPU: 23273.9, 0.00260198/step Wall: 23273.9, 0.00260198/step, 0.831911 hours remaining, 211.718750 MB of memory in use. ENERGY: 8849000 647.4633 1901.6078 1852.5186 111.5482 -213192.9367 18286.6557 0.0000 0.0000 34365.0363 -156028.1069 297.5008 -190393.1432 -155940.8937 297.9578 -62.1373 -23.7133 561950.6359 5.2487 5.2758 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8850000 WRITING COORDINATES TO RESTART FILE AT STEP 8850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8850000 129.465 -203.071 -7.24131 -203.072 -96.3119 -61.226 -7.24072 -61.2257 34.2464 GPRESSURE: 8850000 165.519 -103.592 45.9498 -278.235 -85.7474 -53.2964 -18.072 -114.864 69.8963 PRESSAVG: 8850000 -10.5105 -21.127 -18.5443 -21.1271 -19.1215 23.9057 -18.5443 23.9056 17.0873 GPRESSAVG: 8850000 -10.2671 -20.7054 -18.7219 -21.2876 -19.3299 23.7339 -18.94 23.9608 17.1021 TIMING: 8850000 CPU: 23276.5, 0.002635/step Wall: 23276.5, 0.002635/step, 0.841736 hours remaining, 212.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8850000 646.6343 1908.3287 1843.9174 95.0178 -213392.8299 18215.9053 0.0000 0.0000 34732.6115 -155950.4150 300.6829 -190683.0265 -155855.2139 298.6851 22.4667 49.8894 560326.5145 -4.1816 -4.1650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8850000 PRESSURE: 8851000 -198.569 97.115 -127.996 97.115 -118.394 38.9088 -127.997 38.9079 -164.392 GPRESSURE: 8851000 -148.754 174.554 -38.7385 59.3804 -106.539 -1.78424 -58.1076 -4.27771 -133.546 PRESSAVG: 8851000 -32.4824 2.5917 -2.68702 2.59171 41.9939 -1.01435 -2.68702 -1.01434 10.1466 GPRESSAVG: 8851000 -32.5456 2.25285 -2.85951 2.42956 42.0073 -1.04811 -2.55394 -0.955956 10.3321 TIMING: 8851000 CPU: 23279.1, 0.00260149/step Wall: 23279.1, 0.00260149/step, 0.830307 hours remaining, 212.445312 MB of memory in use. ENERGY: 8851000 653.1318 1854.8774 1817.6430 103.0238 -212818.2641 17978.0689 0.0000 0.0000 34486.2789 -155925.2404 298.5504 -190411.5193 -155836.2303 298.3914 -160.4521 -129.6130 562359.0126 6.5527 6.5979 PRESSURE: 8852000 -90.7296 -88.8803 -79.8005 -88.8799 -159.5 17.0589 -79.8008 17.0598 -182.057 GPRESSURE: 8852000 -75.2493 -5.03777 -27.571 -96.0407 -107.912 64.1723 -87.7087 -1.61025 -152.607 PRESSAVG: 8852000 26.4983 15.1933 -31.9401 15.1933 -36.9642 10.8449 -31.9401 10.8449 7.77719 GPRESSAVG: 8852000 26.6631 15.1313 -31.8714 15.2096 -37.0353 11.1382 -31.5899 10.8495 7.68578 TIMING: 8852000 CPU: 23281.7, 0.0025983/step Wall: 23281.7, 0.0025983/step, 0.82857 hours remaining, 212.445312 MB of memory in use. ENERGY: 8852000 642.0168 1839.5973 1864.5890 114.7748 -213133.7828 17929.0935 0.0000 0.0000 34766.3406 -155977.3708 300.9749 -190743.7114 -155883.3291 298.6573 -144.0956 -111.9228 561159.9900 -0.8962 -0.8955 LDB: ============= START OF LOAD BALANCING ============== 23285.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23285.9 LDB: =============== DONE WITH MIGRATION ================ 23285.9 LDB: ============= START OF LOAD BALANCING ============== 23286.1 LDB: Largest compute 5797 load 0.022976 is 19.1% of average load 0.120311 LDB: Average compute 0.001357 is 1.1% of average load 0.120311 LDB: TIME 23286.1 LOAD: AVG 0.120311 MAX 0.172904 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.402 MB LDB: TIME 23286.1 LOAD: AVG 0.120311 MAX 0.172904 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 23286.1 LOAD: AVG 0.120311 MAX 0.172904 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23286.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23286.1 PRESSURE: 8853000 61.2633 -5.25869 -36.5079 -5.25808 240.708 95.2312 -36.507 95.2321 31.6174 GPRESSURE: 8853000 55.3991 -4.60373 -21.6748 -17.1355 302.128 124.44 15.3529 79.8666 75.4566 PRESSAVG: 8853000 13.1583 9.31979 -23.6142 9.31981 1.64285 -20.328 -23.6142 -20.328 17.6685 GPRESSAVG: 8853000 13.2112 9.21302 -23.4749 10.0624 1.37307 -20.7913 -24.2278 -20.035 17.7995 TIMING: 8853000 CPU: 23284.3, 0.00261315/step Wall: 23284.3, 0.00261315/step, 0.832579 hours remaining, 212.367188 MB of memory in use. ENERGY: 8853000 618.5134 1936.7239 1818.0701 107.6598 -212846.3779 18090.0142 0.0000 0.0000 34512.8517 -155762.5449 298.7804 -190275.3966 -155666.0254 299.0718 111.1961 144.3281 561742.2370 10.8232 10.7946 PRESSURE: 8854000 -228.752 162.607 -53.8578 162.608 -177.596 59.4756 -53.8573 59.4773 -583.252 GPRESSURE: 8854000 -203.939 115.188 45.4805 157.808 -138.222 13.6962 -64.4741 111.219 -536.835 PRESSAVG: 8854000 -14.7788 -23.8446 -5.88023 -23.8446 12.1054 8.94989 -5.88026 8.94995 2.28489 GPRESSAVG: 8854000 -14.9517 -23.5073 -5.84784 -23.7198 12.2515 8.80928 -5.56273 9.10603 2.21862 TIMING: 8854000 CPU: 23286.9, 0.00259403/step Wall: 23286.9, 0.00259403/step, 0.825767 hours remaining, 212.367188 MB of memory in use. ENERGY: 8854000 642.3644 1899.0766 1866.6052 108.0829 -212418.5450 17754.2079 0.0000 0.0000 34367.5441 -155780.6638 297.5225 -190148.2079 -155689.7657 299.4027 -329.8663 -292.9988 565225.7166 -0.1295 -0.1605 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8855000 WRITING COORDINATES TO RESTART FILE AT STEP 8855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8855000 -329.188 192.473 43.6566 192.472 119.515 -219.874 43.6557 -219.873 45.9214 GPRESSURE: 8855000 -257.342 238.554 50.5217 191.554 119.466 -223.297 50.5942 -239.757 72.172 PRESSAVG: 8855000 40.3888 4.62551 -0.537892 4.62552 -5.45925 9.93276 -0.537861 9.93276 -31.7601 GPRESSAVG: 8855000 40.2019 4.67212 -0.58901 3.57853 -5.24962 9.651 -0.632074 10.119 -31.384 TIMING: 8855000 CPU: 23289.7, 0.00272809/step Wall: 23289.7, 0.00272809/step, 0.867685 hours remaining, 212.492188 MB of memory in use. ENERGY: 8855000 655.9556 1816.4083 1839.5425 113.7063 -213358.7835 18255.6912 0.0000 0.0000 34523.9028 -156153.5767 298.8761 -190677.4795 -156055.7680 298.6178 -54.5838 -21.9014 562732.6530 1.0565 1.1894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8855000 PRESSURE: 8856000 2.56501 -26.6629 16.728 -26.6631 -97.4663 -45.435 16.7277 -45.4341 -14.503 GPRESSURE: 8856000 -18.0305 -88.5334 16.2596 20.8768 -57.5216 -3.82611 -37.5507 -97.1065 61.323 PRESSAVG: 8856000 -27.0959 21.2782 8.64759 21.2782 -6.95099 -1.43767 8.64756 -1.43773 43.6583 GPRESSAVG: 8856000 -26.9561 21.1537 8.3274 21.4549 -7.32758 -0.863301 8.55387 -1.70734 43.6904 TIMING: 8856000 CPU: 23292.3, 0.00263945/step Wall: 23292.3, 0.00263945/step, 0.838759 hours remaining, 212.695312 MB of memory in use. ENERGY: 8856000 631.5591 1923.5536 1837.9453 112.6535 -212843.4567 18157.4819 0.0000 0.0000 34507.1665 -155673.0968 298.7312 -190180.2633 -155584.7800 298.5948 -36.4681 -4.7430 564026.8518 3.2038 3.1356 LDB: ============= START OF LOAD BALANCING ============== 23296.4 LDB: ============== END OF LOAD BALANCING =============== 23296.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23296.4 LDB: ============= START OF LOAD BALANCING ============== 23296.7 LDB: Largest compute 5797 load 0.023313 is 19.4% of average load 0.120393 LDB: Average compute 0.001360 is 1.1% of average load 0.120393 LDB: TIME 23296.7 LOAD: AVG 0.120393 MAX 0.170379 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 23296.7 LOAD: AVG 0.120393 MAX 0.170379 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 23296.7 LOAD: AVG 0.120393 MAX 0.170379 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23296.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23296.7 PRESSURE: 8857000 -29.9188 201.191 -55.7662 201.191 -141.183 -36.6365 -55.7667 -36.6362 79.748 GPRESSURE: 8857000 63.9343 193.446 -141.921 163.352 -140.38 21.3213 -23.4957 33.5426 86.4805 PRESSAVG: 8857000 -17.1998 13.4446 10.4754 13.4445 -2.68268 11.7255 10.4754 11.7254 8.6813 GPRESSAVG: 8857000 -17.0038 13.4722 10.6001 13.7115 -2.70183 11.5719 10.7132 11.7832 8.50878 TIMING: 8857000 CPU: 23294.9, 0.00260742/step Wall: 23294.9, 0.00260742/step, 0.827856 hours remaining, 210.054688 MB of memory in use. ENERGY: 8857000 639.1863 1844.9584 1832.7072 109.9638 -212875.0594 18133.6102 0.0000 0.0000 34645.2420 -155669.3915 299.9265 -190314.6335 -155576.9311 299.4053 -30.4512 3.3450 562115.4143 -3.7337 -3.7323 PRESSURE: 8858000 11.5585 45.5612 39.0161 45.5618 233.787 127.382 39.0162 127.381 -42.4218 GPRESSURE: 8858000 43.8512 46.9581 83.5302 42.7551 272.724 91.0186 2.00124 88.7262 -19.4942 PRESSAVG: 8858000 67.4141 51.7477 22.0159 51.7477 -38.7992 3.63578 22.0159 3.63571 -23.3256 GPRESSAVG: 8858000 67.2407 51.6552 22.6644 51.3812 -38.5059 3.6583 21.367 3.66686 -23.3764 TIMING: 8858000 CPU: 23297.5, 0.00259945/step Wall: 23297.5, 0.00259945/step, 0.824603 hours remaining, 210.054688 MB of memory in use. ENERGY: 8858000 638.3942 1903.5307 1845.9850 105.1359 -213233.5717 18377.3339 0.0000 0.0000 34614.1448 -155749.0472 299.6573 -190363.1920 -155652.8878 299.3368 67.6414 99.0268 563157.6861 1.7631 1.7862 PRESSURE: 8859000 -271.024 21.1095 71.6863 21.1087 -216.847 122.097 71.6855 122.097 -99.0404 GPRESSURE: 8859000 -205.676 -46.7093 5.16894 21.7093 -178.974 84.958 115.789 126.316 -101.781 PRESSAVG: 8859000 22.3598 13.6827 20.8862 13.6827 -45.5356 -5.29655 20.8863 -5.29655 11.6237 GPRESSAVG: 8859000 22.4069 13.6776 20.3997 13.9581 -45.6537 -5.43175 21.4492 -4.77431 11.9828 TIMING: 8859000 CPU: 23300.1, 0.00259428/step Wall: 23300.1, 0.00259428/step, 0.822243 hours remaining, 210.054688 MB of memory in use. ENERGY: 8859000 643.6654 1890.2726 1845.9845 92.3310 -212302.5931 17805.7730 0.0000 0.0000 34528.2759 -155496.2907 298.9139 -190024.5666 -155396.6726 299.7485 -195.6370 -162.1436 562687.1619 -3.8507 -3.7547 PRESSURE: 8860000 -93.8556 15.3928 -47.2233 15.3922 38.5705 -78.0896 -47.2226 -78.0896 -113.808 GPRESSURE: 8860000 -19.7807 34.8323 -97.3854 -24.3979 65.6399 -169.099 -67.1174 -43.6962 -119.299 PRESSAVG: 8860000 12.2059 17.5442 7.46834 17.5443 38.5466 -9.71154 7.46833 -9.71155 -43.7591 GPRESSAVG: 8860000 12.4124 18.1437 7.38907 17.4931 38.5174 -9.74719 7.39245 -10.2557 -43.8532 TIMING: 8860000 CPU: 23302.7, 0.00260725/step Wall: 23302.7, 0.00260725/step, 0.825631 hours remaining, 210.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8860000 668.9555 1921.3092 1833.4768 103.4391 -212241.2824 18044.7851 0.0000 0.0000 34287.9651 -155381.3517 296.8335 -189669.3168 -155290.1251 300.2590 -56.3645 -24.4799 562452.5772 2.3312 2.3589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8860000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8860000 WRITING COORDINATES TO RESTART FILE AT STEP 8860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23307 LDB: ============== END OF LOAD BALANCING =============== 23307 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23307 LDB: ============= START OF LOAD BALANCING ============== 23307.3 LDB: Largest compute 5797 load 0.024983 is 20.8% of average load 0.120276 LDB: Average compute 0.001358 is 1.1% of average load 0.120276 LDB: TIME 23307.3 LOAD: AVG 0.120276 MAX 0.171875 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.371 MB LDB: TIME 23307.3 LOAD: AVG 0.120276 MAX 0.171875 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.441 MB LDB: TIME 23307.3 LOAD: AVG 0.120276 MAX 0.171875 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.441 MB LDB: ============== END OF LOAD BALANCING =============== 23307.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23307.3 PRESSURE: 8861000 254.477 -51.223 120.584 -51.2212 77.1007 -25.3046 120.583 -25.3042 295.732 GPRESSURE: 8861000 332.645 -71.7083 72.6127 -14.1736 81.4597 -125.539 90.2221 -17.148 312.755 PRESSAVG: 8861000 -0.0158523 -45.1947 7.53964 -45.1947 -5.42011 6.34655 7.53963 6.34659 -8.60076 GPRESSAVG: 8861000 0.10508 -45.5086 7.58829 -45.2247 -5.46818 6.50647 7.24136 6.29907 -8.73045 TIMING: 8861000 CPU: 23305.5, 0.00279616/step Wall: 23305.5, 0.00279616/step, 0.884675 hours remaining, 212.832031 MB of memory in use. ENERGY: 8861000 626.7110 1854.3307 1841.8206 109.8091 -213185.4623 18521.0692 0.0000 0.0000 34760.5421 -155471.1796 300.9247 -190231.7218 -155372.0078 299.9360 209.1033 242.2866 562078.3184 -4.6789 -4.6979 PRESSURE: 8862000 189.97 90.4357 33.5304 90.4366 -116.956 50.7618 33.5305 50.761 -119.595 GPRESSURE: 8862000 258.586 54.0562 24.1246 -3.1078 -126.656 115.184 24.3928 35.459 -79.9591 PRESSAVG: 8862000 14.3024 -10.5414 1.14135 -10.5414 -9.1822 22.1202 1.14136 22.1202 -1.89328 GPRESSAVG: 8862000 14.3198 -10.5293 0.951648 -10.1956 -9.38965 22.0976 1.28076 21.8835 -1.85378 TIMING: 8862000 CPU: 23308.1, 0.00260421/step Wall: 23308.1, 0.00260421/step, 0.823218 hours remaining, 213.035156 MB of memory in use. ENERGY: 8862000 682.4100 1890.5742 1869.5486 109.1137 -212825.3906 18315.8394 0.0000 0.0000 34408.6944 -155549.2104 297.8787 -189957.9048 -155459.6182 299.1258 -15.5269 17.3239 563444.2527 1.0757 1.0255 PRESSURE: 8863000 -91.4893 -48.4821 -32.0194 -48.4826 -353.841 162.766 -32.0196 162.766 -155.663 GPRESSURE: 8863000 -29.9962 -64.5341 -88.9274 -64.1098 -372.535 116.112 -19.7489 145.544 -105.043 PRESSAVG: 8863000 16.4642 24.4207 18.8581 24.4206 -29.3519 -32.5947 18.8581 -32.5947 17.0498 GPRESSAVG: 8863000 16.345 24.2549 19.7435 24.4696 -29.0554 -32.5092 18.481 -32.3711 17.1728 TIMING: 8863000 CPU: 23310.7, 0.00260363/step Wall: 23310.7, 0.00260363/step, 0.822314 hours remaining, 213.035156 MB of memory in use. ENERGY: 8863000 634.2391 1951.7305 1865.6504 111.0324 -212857.9050 17915.2307 0.0000 0.0000 34493.5534 -155886.4684 298.6133 -190380.0218 -155788.5928 299.2064 -200.3312 -169.1915 562688.0666 1.3874 1.4875 PRESSURE: 8864000 -333.367 46.2745 64.819 46.2743 75.6953 20.9624 64.8185 20.9618 -444.504 GPRESSURE: 8864000 -232.64 118.117 40.8553 47.2499 83.6039 38.8303 102.831 8.17222 -451.747 PRESSAVG: 8864000 6.56354 57.0662 -14.8504 57.0662 -16.2768 -14.9753 -14.8504 -14.9753 14.4335 GPRESSAVG: 8864000 6.50722 57.3781 -15.3471 56.8246 -16.2482 -15.0341 -14.4824 -14.9486 14.2723 TIMING: 8864000 CPU: 23313.3, 0.00259506/step Wall: 23313.3, 0.00259506/step, 0.818886 hours remaining, 213.035156 MB of memory in use. ENERGY: 8864000 635.9606 1846.5468 1872.2260 111.4086 -212891.4274 17858.6500 0.0000 0.0000 34713.4277 -155853.2076 300.5168 -190566.6353 -155759.8471 299.6458 -234.0586 -200.2609 561562.9509 1.5734 1.5105 LDB: ============= START OF LOAD BALANCING ============== 23317.5 LDB: ============== END OF LOAD BALANCING =============== 23317.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23317.5 LDB: ============= START OF LOAD BALANCING ============== 23317.7 LDB: Largest compute 5797 load 0.024755 is 20.6% of average load 0.120245 LDB: Average compute 0.001364 is 1.1% of average load 0.120245 LDB: TIME 23317.7 LOAD: AVG 0.120245 MAX 0.172073 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 23317.7 LOAD: AVG 0.120245 MAX 0.172073 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 23317.7 LOAD: AVG 0.120245 MAX 0.172073 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: ============== END OF LOAD BALANCING =============== 23317.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23317.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8865000 WRITING COORDINATES TO RESTART FILE AT STEP 8865000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8865000 23.6552 109.768 -29.5542 109.769 44.0107 -93.4655 -29.5551 -93.4663 7.05574 GPRESSURE: 8865000 110.008 54.313 -33.9807 127.589 33.6163 -143.05 -51.9767 -109.832 32.1631 PRESSAVG: 8865000 6.95503 28.2865 20.8143 28.2865 -10.2383 -30.7947 20.8144 -30.7946 11.8337 GPRESSAVG: 8865000 6.99123 27.6622 21.5398 28.5295 -10.2312 -31.0744 20.4808 -30.4281 11.6044 TIMING: 8865000 CPU: 23315.9, 0.0026386/step Wall: 23315.9, 0.0026386/step, 0.831891 hours remaining, 211.730469 MB of memory in use. ENERGY: 8865000 659.6222 1869.9973 1858.0877 105.4850 -213505.5818 18400.3552 0.0000 0.0000 34653.2005 -155958.8338 299.9954 -190612.0344 -155862.9844 298.9049 24.9072 58.5957 562074.7763 2.8501 2.7882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8865000 WRITING VELOCITIES TO RESTART FILE AT STEP 8865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8866000 -343.605 -57.5531 104.262 -57.553 68.7499 110.761 104.262 110.762 -263.443 GPRESSURE: 8866000 -313.261 1.08037 54.9308 -22.6818 77.0943 121.513 144.425 74.3345 -208.648 PRESSAVG: 8866000 -12.4436 -6.18084 -1.14686 -6.18085 -5.42685 -0.287319 -1.14687 -0.287332 30.3725 GPRESSAVG: 8866000 -12.564 -5.62169 -1.58583 -6.4171 -5.60953 -0.415503 -1.01524 -0.415985 30.7769 TIMING: 8866000 CPU: 23318.6, 0.00260682/step Wall: 23318.6, 0.00260682/step, 0.821149 hours remaining, 211.730469 MB of memory in use. ENERGY: 8866000 635.4809 1862.7293 1829.2225 126.3935 -212805.8526 17932.1785 0.0000 0.0000 34793.0949 -155626.7529 301.2065 -190419.8478 -155524.1426 298.9814 -179.4327 -148.2714 563787.3453 4.1673 4.2011 PRESSURE: 8867000 -21.9868 -123.853 -59.4811 -123.853 42.733 66.6808 -59.4799 66.6814 -1.15036 GPRESSURE: 8867000 -25.3393 -96.8147 -101.679 -186.184 77.214 83.9644 -80.2548 56.5094 71.3772 PRESSAVG: 8867000 5.0812 14.1596 43.4424 14.1596 -0.0363439 -22.6581 43.4424 -22.6581 -5.4654 GPRESSAVG: 8867000 5.20979 14.0169 43.5206 13.8711 0.169517 -22.5774 43.5885 -22.9966 -5.48768 TIMING: 8867000 CPU: 23321.2, 0.00260757/step Wall: 23321.2, 0.00260757/step, 0.82066 hours remaining, 211.730469 MB of memory in use. ENERGY: 8867000 638.1493 1901.5448 1812.3713 109.7754 -212652.8463 18155.5081 0.0000 0.0000 34795.8016 -155239.6959 301.2299 -190035.4974 -155144.2455 300.0037 6.5320 41.0840 562524.1052 -0.1402 -0.0361 PRESSURE: 8868000 20.5165 -46.3049 116.901 -46.3052 -111.851 79.6228 116.9 79.6223 -38.5919 GPRESSURE: 8868000 69.0113 -162.089 209.788 21.3111 -46.8912 -78.014 62.8369 159.476 -53.9313 PRESSAVG: 8868000 -14.0707 19.2727 17.9726 19.2727 23.2354 -19.387 17.9727 -19.387 18.6694 GPRESSAVG: 8868000 -14.0343 18.8884 17.9729 19.4126 23.3369 -19.5927 17.925 -18.9486 18.5728 TIMING: 8868000 CPU: 23323.8, 0.00259521/step Wall: 23323.8, 0.00259521/step, 0.816049 hours remaining, 211.730469 MB of memory in use. ENERGY: 8868000 652.3668 1857.9179 1849.7783 113.0298 -212965.8001 18199.1551 0.0000 0.0000 34541.5773 -155751.9749 299.0291 -190293.5522 -155659.1146 299.5648 -43.3087 -10.6037 561465.0076 9.2780 9.2918 LDB: ============= START OF LOAD BALANCING ============== 23327.9 LDB: ============== END OF LOAD BALANCING =============== 23327.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23327.9 LDB: ============= START OF LOAD BALANCING ============== 23328.2 LDB: Largest compute 5797 load 0.024078 is 20.0% of average load 0.120276 LDB: Average compute 0.001362 is 1.1% of average load 0.120276 LDB: TIME 23328.2 LOAD: AVG 0.120276 MAX 0.168953 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 23328.2 LOAD: AVG 0.120276 MAX 0.168953 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 23328.2 LOAD: AVG 0.120276 MAX 0.168953 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23328.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23328.2 PRESSURE: 8869000 121.064 -106.136 213.702 -106.137 41.0774 -93.3413 213.704 -93.342 -112.263 GPRESSURE: 8869000 123.854 -115.424 228.809 -189.698 80.1021 -80.2699 216.055 -81.8159 -71.0385 PRESSAVG: 8869000 -41.7487 1.0863 -7.52894 1.08626 -5.90644 -11.4938 -7.52895 -11.4938 41.382 GPRESSAVG: 8869000 -41.5593 1.1847 -6.99395 1.12379 -6.10383 -10.7658 -7.47591 -12.0555 41.4245 TIMING: 8869000 CPU: 23326.4, 0.00260698/step Wall: 23326.4, 0.00260698/step, 0.819026 hours remaining, 211.339844 MB of memory in use. ENERGY: 8869000 616.8425 1888.3523 1874.2010 115.1348 -212454.1526 17879.2948 0.0000 0.0000 34515.1230 -155565.2042 298.8001 -190080.3272 -155463.7001 299.4042 16.6261 44.3057 561112.1273 -2.0911 -2.0795 PRESSURE: 8870000 -145.355 159.919 -92.8043 159.919 -38.1564 57.4227 -92.8039 57.4234 -159.225 GPRESSURE: 8870000 -121.547 110.467 -84.8021 202.751 -53.0582 82.3469 -138.99 13.9214 -80.9196 PRESSAVG: 8870000 30.3973 -10.5233 -13.8173 -10.5233 0.889581 13.8846 -13.8173 13.8846 -16.881 GPRESSAVG: 8870000 30.3279 -10.4866 -14.4021 -10.7303 0.596493 13.6713 -13.592 13.9766 -16.6931 TIMING: 8870000 CPU: 23329, 0.00259104/step Wall: 23329, 0.00259104/step, 0.813297 hours remaining, 211.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8870000 678.9232 1966.4774 1835.5183 114.3505 -213146.6528 18162.9867 0.0000 0.0000 34811.4485 -155576.9483 301.3654 -190388.3968 -155481.3033 299.8059 -114.2456 -85.1750 561929.1456 4.8020 4.7437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8870000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8870000 WRITING COORDINATES TO RESTART FILE AT STEP 8870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8871000 326.301 62.6217 -186.09 62.6218 33.2103 -165.173 -186.091 -165.173 106.072 GPRESSURE: 8871000 362.162 35.8011 -194.016 54.5744 52.9927 -181.689 -168.933 -131.537 147.914 PRESSAVG: 8871000 -4.34197 8.48495 -0.97745 8.48494 24.2119 21.3407 -0.97745 21.3408 -18.6803 GPRESSAVG: 8871000 -4.43425 8.21954 -0.879386 9.27985 24.1988 21.7636 -1.39124 21.1309 -18.5076 TIMING: 8871000 CPU: 23331.6, 0.0026133/step Wall: 23331.6, 0.0026133/step, 0.81956 hours remaining, 211.667969 MB of memory in use. ENERGY: 8871000 624.5434 1892.4678 1835.3058 106.3604 -213314.5372 18361.1699 0.0000 0.0000 34836.8693 -155657.8206 301.5855 -190494.6898 -155563.8180 299.8848 155.1947 187.6895 562188.9843 0.3966 0.4190 PRESSURE: 8872000 30.6462 -98.3575 -157.934 -98.3575 110.401 56.3218 -157.934 56.3209 -58.5839 GPRESSURE: 8872000 102.316 -22.3758 -127.772 -54.469 112.013 41.92 -193.881 59.8304 -24.8139 PRESSAVG: 8872000 24.9142 17.4966 14.2246 17.4966 -2.17331 9.05001 14.2247 9.04997 -12.2687 GPRESSAVG: 8872000 25.1318 17.6856 14.303 17.1904 -2.05184 8.86676 14.2628 8.9614 -12.4294 TIMING: 8872000 CPU: 23334.2, 0.00259701/step Wall: 23334.2, 0.00259701/step, 0.81373 hours remaining, 211.667969 MB of memory in use. ENERGY: 8872000 586.4237 1892.7920 1863.2580 110.5793 -213489.7903 18485.8940 0.0000 0.0000 34710.6247 -155840.2184 300.4925 -190550.8431 -155751.1909 298.8911 27.4878 63.1719 563084.9259 3.4907 3.5502 LDB: ============= START OF LOAD BALANCING ============== 23338.3 LDB: ============== END OF LOAD BALANCING =============== 23338.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23338.3 LDB: ============= START OF LOAD BALANCING ============== 23338.6 LDB: Largest compute 5797 load 0.023385 is 19.4% of average load 0.120299 LDB: Average compute 0.001357 is 1.1% of average load 0.120299 LDB: TIME 23338.6 LOAD: AVG 0.120299 MAX 0.168833 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.941 MB LDB: TIME 23338.6 LOAD: AVG 0.120299 MAX 0.168833 PROXIES: TOTAL 1105 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.941 MB LDB: TIME 23338.6 LOAD: AVG 0.120299 MAX 0.168833 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.941 MB LDB: ============== END OF LOAD BALANCING =============== 23338.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23338.6 PRESSURE: 8873000 115.771 18.5385 78.36 18.5391 28.5616 -3.11732 78.3594 -3.11729 -113.354 GPRESSURE: 8873000 148.77 95.849 97.1237 45.5608 59.7669 34.3349 67.3542 -21.4954 -76.5409 PRESSAVG: 8873000 -25.8267 1.441 12.932 1.44099 25.7224 -7.06908 12.932 -7.06907 15.6351 GPRESSAVG: 8873000 -25.8776 1.13147 13.0723 1.6496 25.8054 -7.12775 12.4614 -6.85729 15.6507 TIMING: 8873000 CPU: 23336.8, 0.00261138/step Wall: 23336.8, 0.00261138/step, 0.817506 hours remaining, 210.765625 MB of memory in use. ENERGY: 8873000 611.5515 1894.8659 1836.0988 106.2980 -213193.9110 18126.9655 0.0000 0.0000 34591.4952 -156026.6362 299.4612 -190618.1314 -155934.5494 298.8031 10.3262 43.9988 561865.2988 5.1769 5.1928 PRESSURE: 8874000 181.835 -15.6825 -51.1583 -15.6819 9.17371 22.4732 -51.1576 22.4728 24.5331 GPRESSURE: 8874000 207.382 -79.9894 -36.5535 -0.634342 37.7404 42.382 1.7728 -20.3904 61.4439 PRESSAVG: 8874000 18.0981 25.4212 -4.11681 25.4212 -25.5394 4.63113 -4.11681 4.63114 -6.43014 GPRESSAVG: 8874000 17.9856 25.2833 -4.53347 24.7612 -25.6565 4.60274 -3.56227 4.36022 -6.44439 TIMING: 8874000 CPU: 23339.4, 0.00259576/step Wall: 23339.4, 0.00259576/step, 0.811897 hours remaining, 211.167969 MB of memory in use. ENERGY: 8874000 673.2443 1860.6764 1808.4128 107.2957 -213367.0030 18530.7342 0.0000 0.0000 34590.1694 -155796.4701 299.4498 -190386.6396 -155695.9568 299.2115 71.8472 102.1887 562737.1540 -4.6238 -4.7051 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8875000 WRITING COORDINATES TO RESTART FILE AT STEP 8875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8875000 50.1032 -85.9967 35.8789 -85.9971 293.015 -125.963 35.8795 -125.961 14.0779 GPRESSURE: 8875000 82.8754 -86.2699 22.9308 -66.7371 270.768 -150.048 63.9148 -36.6245 113.5 PRESSAVG: 8875000 4.19013 -31.8426 -12.1592 -31.8426 25.2782 -39.9904 -12.1593 -39.9905 -11.0904 GPRESSAVG: 8875000 4.41333 -31.7435 -11.5418 -31.7414 25.1074 -40.188 -12.5689 -39.8386 -11.1793 TIMING: 8875000 CPU: 23342, 0.00265733/step Wall: 23342, 0.00265733/step, 0.830415 hours remaining, 211.167969 MB of memory in use. ENERGY: 8875000 660.8224 1862.5821 1830.1712 106.3675 -212864.0906 18284.2838 0.0000 0.0000 34573.6258 -155546.2379 299.3065 -190119.8637 -155448.2929 299.8322 119.0655 155.7145 562427.9790 6.1260 6.1138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8875000 PRESSURE: 8876000 -18.0451 8.79127 -30.4063 8.7907 -57.1426 167.504 -30.4058 167.505 126.347 GPRESSURE: 8876000 47.6269 126.639 -20.0814 -131.013 -42.5578 158.392 -60.7209 178.363 146.52 PRESSAVG: 8876000 4.52997 -20.2218 -5.47297 -20.2218 11.1322 -10.441 -5.47298 -10.441 -6.74487 GPRESSAVG: 8876000 4.24329 -19.9129 -5.79504 -20.3117 11.4041 -10.2534 -5.28695 -10.7453 -6.85115 TIMING: 8876000 CPU: 23344.6, 0.00259634/step Wall: 23344.6, 0.00259634/step, 0.810634 hours remaining, 211.167969 MB of memory in use. ENERGY: 8876000 632.7274 1932.2865 1850.1797 107.8864 -212736.3549 18193.1028 0.0000 0.0000 34319.8186 -155700.3535 297.1093 -190020.1721 -155603.1430 299.4048 17.0533 50.5296 561557.2629 2.9724 2.9321 LDB: ============= START OF LOAD BALANCING ============== 23348.8 LDB: ============== END OF LOAD BALANCING =============== 23348.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23348.8 LDB: ============= START OF LOAD BALANCING ============== 23349 LDB: Largest compute 5797 load 0.022573 is 18.7% of average load 0.120432 LDB: Average compute 0.001357 is 1.1% of average load 0.120432 LDB: TIME 23349 LOAD: AVG 0.120432 MAX 0.174024 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.332 MB LDB: TIME 23349 LOAD: AVG 0.120432 MAX 0.174024 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.332 MB LDB: TIME 23349 LOAD: AVG 0.120432 MAX 0.174024 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.332 MB LDB: ============== END OF LOAD BALANCING =============== 23349 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23349 PRESSURE: 8877000 -81.8409 44.7114 -13.2419 44.7116 -47.7487 -39.464 -13.2414 -39.4651 -11.9513 GPRESSURE: 8877000 -114.744 100.875 9.25458 -18.8056 35.9227 -70.057 -92.9855 8.84585 45.5165 PRESSAVG: 8877000 32.2501 2.59794 20.4736 2.59793 -49.9949 -23.3734 20.4736 -23.3734 17.0782 GPRESSAVG: 8877000 31.9738 2.34322 20.3645 2.94261 -50.1664 -23.9846 20.1905 -23.162 17.5278 TIMING: 8877000 CPU: 23347.2, 0.00260792/step Wall: 23347.2, 0.00260792/step, 0.813526 hours remaining, 210.765625 MB of memory in use. ENERGY: 8877000 601.9903 1930.6550 1858.0932 97.7902 -212510.1072 17881.4557 0.0000 0.0000 34407.9102 -155732.2126 297.8719 -190140.1228 -155641.0782 299.4547 -47.1803 -11.1017 561263.2056 -0.2222 -0.2216 PRESSURE: 8878000 197.316 58.4296 -209.437 58.4301 118.818 -53.9492 -209.436 -53.9499 -65.0209 GPRESSURE: 8878000 265.755 46.7473 -116.462 108.869 135.187 -33.26 -209.937 38.9692 -59.3011 PRESSAVG: 8878000 -1.70668 14.7613 -34.3968 14.7613 -9.54158 36.4702 -34.3968 36.4701 8.08011 GPRESSAVG: 8878000 -1.58263 15.0535 -34.4583 14.6967 -9.64892 36.8149 -34.6678 36.1443 8.09931 TIMING: 8878000 CPU: 23349.8, 0.00259825/step Wall: 23349.8, 0.00259825/step, 0.809789 hours remaining, 210.890625 MB of memory in use. ENERGY: 8878000 644.5069 1873.8199 1840.8470 106.9605 -213174.5977 18346.4466 0.0000 0.0000 34572.7997 -155789.2172 299.2994 -190362.0169 -155699.5467 299.2521 83.7044 113.8802 559694.8600 -1.0561 -1.0441 PRESSURE: 8879000 -170.006 -190.702 -31.2346 -190.702 -84.8596 97.3047 -31.2344 97.3037 -191.307 GPRESSURE: 8879000 -114.832 -185.625 -34.0023 -179.566 -37.7957 145.066 -21.394 98.1208 -182.2 PRESSAVG: 8879000 4.43323 13.2096 -18.0321 13.2096 -19.1757 -7.82993 -18.0321 -7.82995 27.3769 GPRESSAVG: 8879000 4.28715 13.184 -17.8218 13.3966 -18.8413 -7.38275 -17.839 -8.34983 27.1267 TIMING: 8879000 CPU: 23352.4, 0.00259606/step Wall: 23352.4, 0.00259606/step, 0.808385 hours remaining, 210.890625 MB of memory in use. ENERGY: 8879000 661.5705 1893.1612 1855.9193 102.4776 -213120.4961 18209.7910 0.0000 0.0000 34334.8513 -156062.7252 297.2394 -190397.5765 -155971.5613 298.3537 -148.7241 -111.6092 563313.1421 4.2115 4.1909 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8880000 WRITING COORDINATES TO RESTART FILE AT STEP 8880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8880000 162.978 -31.5319 -52.6886 -31.531 86.6748 24.5719 -52.689 24.5729 -71.7846 GPRESSURE: 8880000 170.915 -86.6353 2.63918 17.8531 128.434 59.9988 -90.1405 11.4183 -20.914 PRESSAVG: 8880000 30.9911 -7.8079 -10.6814 -7.80792 -0.619777 6.7116 -10.6814 6.7116 -25.3187 GPRESSAVG: 8880000 30.9756 -7.88632 -10.7198 -8.04679 -0.819097 6.5811 -10.7913 7.23192 -25.2132 TIMING: 8880000 CPU: 23355.4, 0.0029235/step Wall: 23355.4, 0.0029235/step, 0.909532 hours remaining, 211.089844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8880000 611.8387 1893.7816 1854.6801 110.1579 -213036.9576 18249.3306 0.0000 0.0000 34358.8432 -155958.3256 297.4471 -190317.1687 -155873.9737 298.8100 59.2893 92.8119 561133.7620 1.6842 1.6478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8880000 WRITING VELOCITIES TO RESTART FILE AT STEP 8880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23359.5 LDB: ============== END OF LOAD BALANCING =============== 23359.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23359.5 LDB: ============= START OF LOAD BALANCING ============== 23359.8 LDB: Largest compute 5797 load 0.023235 is 19.3% of average load 0.120405 LDB: Average compute 0.001362 is 1.1% of average load 0.120405 LDB: TIME 23359.8 LOAD: AVG 0.120405 MAX 0.170733 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 23359.8 LOAD: AVG 0.120405 MAX 0.170733 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: TIME 23359.8 LOAD: AVG 0.120405 MAX 0.170733 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: ============== END OF LOAD BALANCING =============== 23359.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23359.8 PRESSURE: 8881000 -71.6167 -153.38 144.839 -153.381 -163.249 183.591 144.839 183.591 -171.769 GPRESSURE: 8881000 -26.5626 -126.068 45.1997 -141.973 -142.742 164.531 174.042 188.97 -136.849 PRESSAVG: 8881000 -10.4654 25.6819 23.9366 25.6818 14.4119 -6.52916 23.9367 -6.52921 13.2626 GPRESSAVG: 8881000 -10.5994 25.5507 23.739 25.5503 14.3408 -6.23936 24.0404 -6.57355 13.6055 TIMING: 8881000 CPU: 23358, 0.00262506/step Wall: 23358, 0.00262506/step, 0.815957 hours remaining, 212.886719 MB of memory in use. ENERGY: 8881000 614.1275 1878.4568 1858.6397 97.3061 -212645.2685 18070.2418 0.0000 0.0000 34546.6160 -155579.8807 299.0727 -190126.4968 -155493.6180 299.0159 -135.5449 -102.0513 563015.1075 5.7364 5.7823 PRESSURE: 8882000 -128.579 16.4156 -206.859 16.4156 -117.241 -152.5 -206.859 -152.502 -150.433 GPRESSURE: 8882000 -123.43 -17.3843 -151.207 -44.1832 -27.183 -176.417 -154.251 -177.295 -144.616 PRESSAVG: 8882000 -21.6607 18.9027 -39.3723 18.9027 7.26951 6.08897 -39.3722 6.08899 -12.2738 GPRESSAVG: 8882000 -21.7526 19.1952 -38.9197 18.6673 7.25334 5.91701 -39.4029 6.13982 -12.346 TIMING: 8882000 CPU: 23360.6, 0.00259644/step Wall: 23360.6, 0.00259644/step, 0.806339 hours remaining, 213.089844 MB of memory in use. ENERGY: 8882000 607.1538 1941.3213 1843.9377 93.4686 -212616.5477 17999.3559 0.0000 0.0000 34412.9732 -155718.3372 297.9158 -190131.3104 -155624.4967 298.5904 -132.0842 -98.4098 564625.3163 -8.8883 -8.9484 PRESSURE: 8883000 88.6695 -40.1427 -105.417 -40.1427 -177.903 -115.022 -105.417 -115.021 -85.3895 GPRESSURE: 8883000 88.7701 -50.9776 -147.175 -47.1823 -110.463 -96.6108 -81.5675 -128.256 -48.8244 PRESSAVG: 8883000 -16.9097 11.7913 0.839218 11.7912 -4.69309 22.1052 0.839217 22.1052 27.4744 GPRESSAVG: 8883000 -16.9659 11.8941 0.668494 12.3565 -4.73745 21.9722 0.766273 21.8593 27.4091 TIMING: 8883000 CPU: 23363.2, 0.00259457/step Wall: 23363.2, 0.00259457/step, 0.805037 hours remaining, 213.089844 MB of memory in use. ENERGY: 8883000 626.5567 1854.7607 1812.0368 95.2947 -212877.5713 18242.0389 0.0000 0.0000 34429.2873 -155817.5962 298.0570 -190246.8835 -155723.7831 298.9279 -58.2077 -23.5057 563827.5030 1.9572 1.9019 PRESSURE: 8884000 62.6507 -39.6056 -3.47999 -39.6059 90.9563 -69.2644 -3.48077 -69.2637 -140.293 GPRESSURE: 8884000 119.727 30.5055 -63.2824 -23.8777 152.318 -54.7973 39.5214 -93.9045 -149.964 PRESSAVG: 8884000 9.46297 -23.0107 -26.4534 -23.0107 19.0828 -23.6004 -26.4534 -23.6004 -26.9366 GPRESSAVG: 8884000 9.38515 -23.1045 -26.6914 -23.0011 18.9188 -23.1649 -26.1751 -23.4415 -26.683 TIMING: 8884000 CPU: 23365.8, 0.00259295/step Wall: 23365.8, 0.00259295/step, 0.803816 hours remaining, 213.089844 MB of memory in use. ENERGY: 8884000 649.9923 1809.2321 1873.6207 116.8529 -212991.4804 18183.2414 0.0000 0.0000 34608.4290 -155750.1120 299.6078 -190358.5410 -155656.2828 298.9540 4.4381 40.6939 561891.6488 0.5364 0.5403 LDB: ============= START OF LOAD BALANCING ============== 23369.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23369.9 LDB: =============== DONE WITH MIGRATION ================ 23369.9 LDB: ============= START OF LOAD BALANCING ============== 23370.2 LDB: Largest compute 5797 load 0.023742 is 19.7% of average load 0.120422 LDB: Average compute 0.001359 is 1.1% of average load 0.120422 LDB: TIME 23370.2 LOAD: AVG 0.120422 MAX 0.172412 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 23370.2 LOAD: AVG 0.120422 MAX 0.172412 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 23370.2 LOAD: AVG 0.120422 MAX 0.172412 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23370.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23370.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8885000 WRITING COORDINATES TO RESTART FILE AT STEP 8885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8885000 74.6978 100.702 137.697 100.702 -141.914 -64.4526 137.697 -64.4523 16.7282 GPRESSURE: 8885000 99.8984 77.3379 204.137 52.0368 -88.3327 -63.6014 158.124 -61.5152 44.8097 PRESSAVG: 8885000 -16.7087 36.0345 -9.03029 36.0345 30.9492 -20.4312 -9.03031 -20.4312 -3.22982 GPRESSAVG: 8885000 -16.4617 36.0712 -9.47761 35.8304 30.8236 -20.5384 -9.32261 -20.6048 -3.34255 TIMING: 8885000 CPU: 23368.4, 0.00263209/step Wall: 23368.4, 0.00263209/step, 0.815217 hours remaining, 212.007812 MB of memory in use. ENERGY: 8885000 680.8805 1910.5633 1891.0116 97.0280 -212866.0799 18052.5713 0.0000 0.0000 34767.2575 -155466.7676 300.9828 -190234.0251 -155372.3883 299.5794 -16.8293 18.7918 560797.3331 3.6702 3.6731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8885000 PRESSURE: 8886000 -133.488 93.0168 -50.3556 93.0178 -448.616 100.213 -50.3547 100.212 -144.883 GPRESSURE: 8886000 -112.487 121.069 -130.109 126.009 -355.926 7.25601 -58.4116 83.2298 -159.603 PRESSAVG: 8886000 -10.3049 11.3718 36.5311 11.3718 33.8838 -44.0514 36.5311 -44.0514 -3.45163 GPRESSAVG: 8886000 -10.577 11.1112 36.9658 11.6733 33.9007 -44.2735 36.8697 -43.9807 -3.3548 TIMING: 8886000 CPU: 23371, 0.00259982/step Wall: 23371, 0.00259982/step, 0.8045 hours remaining, 212.007812 MB of memory in use. ENERGY: 8886000 621.2893 1889.4744 1841.4500 87.6366 -212928.1668 18009.8355 0.0000 0.0000 34820.1810 -155658.2999 301.4410 -190478.4809 -155558.9033 300.4111 -242.3290 -209.3386 563219.2638 6.7091 6.6563 PRESSURE: 8887000 -36.8684 -119.371 76.1276 -119.371 -90.0331 86.187 76.1275 86.1873 -33.6771 GPRESSURE: 8887000 40.2068 -94.1927 162.164 -92.7783 -99.9575 64.9026 34.0047 171.743 2.87957 PRESSAVG: 8887000 -1.73056 3.49946 -12.0218 3.49947 8.17298 12.5243 -12.0218 12.5243 8.58947 GPRESSAVG: 8887000 -1.70374 3.61666 -11.5333 3.37215 7.98653 12.5242 -12.2023 12.7946 8.55195 TIMING: 8887000 CPU: 23373.6, 0.00259128/step Wall: 23373.6, 0.00259128/step, 0.801137 hours remaining, 212.007812 MB of memory in use. ENERGY: 8887000 656.0141 1934.6952 1855.1171 97.3814 -212871.2371 18021.9905 0.0000 0.0000 34465.0855 -155840.9533 298.3669 -190306.0387 -155738.9771 299.5839 -53.5262 -18.9570 562091.5857 5.0106 4.9449 PRESSURE: 8888000 103.617 -23.0736 -127.489 -23.0739 235.118 -167.625 -127.489 -167.625 272.245 GPRESSURE: 8888000 163.8 -50.5388 -131.346 58.5842 224.003 -198.712 18.8873 -136.563 328.277 PRESSAVG: 8888000 -29.8872 14.7146 -8.01378 14.7146 -6.48928 -6.83016 -8.01374 -6.83013 37.7792 GPRESSAVG: 8888000 -29.9944 14.2929 -8.76707 14.6563 -6.45943 -6.67306 -7.61754 -7.36241 37.7996 TIMING: 8888000 CPU: 23376.2, 0.00260289/step Wall: 23376.2, 0.00260289/step, 0.804002 hours remaining, 212.007812 MB of memory in use. ENERGY: 8888000 621.4104 1877.2079 1842.4387 123.8141 -213285.3990 18544.5273 0.0000 0.0000 34666.6657 -155609.3348 300.1120 -190276.0005 -155514.5611 298.9284 203.6602 238.6934 561930.7148 0.4676 0.4486 LDB: ============= START OF LOAD BALANCING ============== 23380.3 LDB: ============== END OF LOAD BALANCING =============== 23380.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23380.3 LDB: ============= START OF LOAD BALANCING ============== 23380.6 LDB: Largest compute 5797 load 0.022791 is 18.9% of average load 0.120324 LDB: Average compute 0.001358 is 1.1% of average load 0.120324 LDB: TIME 23380.6 LOAD: AVG 0.120324 MAX 0.170537 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.477 MB LDB: TIME 23380.6 LOAD: AVG 0.120324 MAX 0.170537 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: TIME 23380.6 LOAD: AVG 0.120324 MAX 0.170537 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: ============== END OF LOAD BALANCING =============== 23380.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23380.6 PRESSURE: 8889000 222.254 23.9287 -36.1049 23.9295 -503.121 70.9117 -36.1047 70.9115 -114.878 GPRESSURE: 8889000 182.263 58.9345 -31.5796 -14.1316 -352.99 99.7325 -156.324 48.0132 -120.512 PRESSAVG: 8889000 -25.8277 -5.0108 6.924 -5.01079 43.0146 7.7648 6.924 7.76479 -6.05199 GPRESSAVG: 8889000 -25.8052 -4.76133 7.12463 -4.93815 42.9407 7.28879 6.26018 7.80714 -6.02344 TIMING: 8889000 CPU: 23378.8, 0.00261505/step Wall: 23378.8, 0.00261505/step, 0.807033 hours remaining, 211.535156 MB of memory in use. ENERGY: 8889000 650.8165 1903.6827 1868.5429 109.2069 -212307.0853 17763.9185 0.0000 0.0000 34390.4711 -155620.4467 297.7210 -190010.9178 -155525.0608 299.1265 -131.9151 -97.0797 563252.1372 3.7116 3.7040 PRESSURE: 8890000 12.4018 55.5511 -30.5913 55.5506 -141.998 -88.3772 -30.5915 -88.3783 271.433 GPRESSURE: 8890000 76.2849 9.60881 -90.6111 53.1931 -89.9545 -106.469 38.3872 -85.5224 260.034 PRESSAVG: 8890000 10.5527 3.34394 -20.0279 3.34394 0.129651 -18.0075 -20.028 -18.0075 5.82027 GPRESSAVG: 8890000 10.562 3.2758 -19.9029 3.37221 0.132757 -18.1852 -19.5908 -17.6482 5.97308 TIMING: 8890000 CPU: 23381.4, 0.00259528/step Wall: 23381.4, 0.00259528/step, 0.800211 hours remaining, 211.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8890000 663.8882 1891.5834 1816.4451 100.0534 -213262.9966 18332.4378 0.0000 0.0000 34736.0327 -155722.5561 300.7125 -190458.5888 -155628.8747 299.4516 47.2790 82.1214 561349.8120 5.5009 5.5559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8890000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8890000 WRITING COORDINATES TO RESTART FILE AT STEP 8890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8891000 99.8492 -12.3845 8.24367 -12.3841 -541.071 -213.316 8.24282 -213.315 -175.695 GPRESSURE: 8891000 113.335 -48.9234 53.1114 -6.49117 -464.359 -232.048 49.677 -193.4 -159.901 PRESSAVG: 8891000 17.2438 -13.8694 11.4752 -13.8693 -8.72425 -4.35602 11.4753 -4.35606 -2.03452 GPRESSAVG: 8891000 16.9984 -13.8665 11.2749 -13.7739 -8.67937 -3.89609 11.051 -4.44047 -2.17076 TIMING: 8891000 CPU: 23384.1, 0.00268194/step Wall: 23384.1, 0.00268194/step, 0.826187 hours remaining, 211.605469 MB of memory in use. ENERGY: 8891000 645.6318 1807.9278 1836.2431 99.4419 -212497.8218 17810.6166 0.0000 0.0000 34255.8612 -156042.0994 296.5556 -190297.9606 -155946.0578 299.0469 -205.6390 -170.3087 562614.1099 2.1617 2.0494 PRESSURE: 8892000 -30.1741 85.5224 -79.5955 85.5209 -277.753 -25.3631 -79.5956 -25.3629 -372.86 GPRESSURE: 8892000 -40.7159 61.4857 -139.493 116.179 -272.995 -86.5417 38.2147 -0.120451 -267.901 PRESSAVG: 8892000 0.536688 -15.6036 2.9416 -15.6036 -10.8164 -24.5321 2.94159 -24.5321 12.6868 GPRESSAVG: 8892000 0.634349 -15.6565 2.94537 -15.6251 -11.1255 -24.9199 2.88039 -24.8897 12.8869 TIMING: 8892000 CPU: 23386.7, 0.00259557/step Wall: 23386.7, 0.00259557/step, 0.798858 hours remaining, 211.808594 MB of memory in use. ENERGY: 8892000 653.1516 1851.5044 1859.7871 103.9342 -212667.6220 17959.7260 0.0000 0.0000 34409.8410 -155829.6776 297.8886 -190239.5186 -155733.0427 298.5508 -226.9289 -193.8707 563564.1801 0.8024 0.7986 LDB: ============= START OF LOAD BALANCING ============== 23390.8 LDB: ============== END OF LOAD BALANCING =============== 23390.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23390.8 LDB: ============= START OF LOAD BALANCING ============== 23391.1 LDB: Largest compute 5798 load 0.022991 is 19.1% of average load 0.120304 LDB: Average compute 0.001355 is 1.1% of average load 0.120304 LDB: TIME 23391.1 LOAD: AVG 0.120304 MAX 0.166992 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.59 MB LDB: TIME 23391.1 LOAD: AVG 0.120304 MAX 0.166992 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: TIME 23391.1 LOAD: AVG 0.120304 MAX 0.166992 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23391.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23391.1 PRESSURE: 8893000 -75.1006 -124.937 -49.3522 -124.936 -96.8784 -74.4608 -49.3515 -74.4603 -46.1979 GPRESSURE: 8893000 -33.9942 -63.3808 57.8017 -110.441 -88.2739 -20.9836 -76.0746 -59.6386 16.6866 PRESSAVG: 8893000 1.84182 -9.79731 18.3949 -9.79732 23.128 7.58253 18.3949 7.5825 -9.30457 GPRESSAVG: 8893000 1.86844 -9.48415 18.2723 -9.32571 23.0358 7.06684 18.1055 7.94498 -9.43117 TIMING: 8893000 CPU: 23389.3, 0.00260799/step Wall: 23389.3, 0.00260799/step, 0.801958 hours remaining, 212.558594 MB of memory in use. ENERGY: 8893000 643.4033 1875.2370 1833.0911 111.0045 -212982.1744 18226.3506 0.0000 0.0000 34450.7588 -155842.3291 298.2429 -190293.0879 -155749.2031 299.4415 -72.7257 -35.1938 563590.9662 5.2217 5.1577 PRESSURE: 8894000 -18.2747 49.5704 44.3708 49.5691 -77.5859 -53.581 44.3707 -53.5796 -279.278 GPRESSURE: 8894000 -47.5378 3.52731 -65.6222 132.526 -34.8995 -89.9826 50.4782 -35.7586 -193.361 PRESSAVG: 8894000 3.52887 11.948 12.9606 11.9481 0.617128 -46.6201 12.9606 -46.6201 -17.1268 GPRESSAVG: 8894000 3.73064 12.375 13.0562 11.5692 0.512422 -46.212 13.2077 -46.9529 -17.1027 TIMING: 8894000 CPU: 23391.9, 0.00259564/step Wall: 23391.9, 0.00259564/step, 0.797439 hours remaining, 212.964844 MB of memory in use. ENERGY: 8894000 658.5216 1928.2802 1848.4688 107.2436 -212886.0291 18133.9700 0.0000 0.0000 34373.0912 -155836.4536 297.5705 -190209.5449 -155748.4607 299.1311 -125.0463 -91.9327 562635.2596 -4.3269 -4.2865 PRESSURE: 8895000 29.5267 83.7928 95.7258 83.7932 -263.144 -160.184 95.7264 -160.185 -107.149 GPRESSURE: 8895000 76.2079 118.297 113.358 97.9799 -199.786 -226.697 150.135 -67.4025 -112.506 PRESSAVG: 8895000 19.9983 -1.29885 12.4471 -1.29884 -37.2516 -5.4766 12.4471 -5.47655 28.5147 GPRESSAVG: 8895000 19.664 -1.73762 12.2534 -1.29208 -36.8085 -5.3442 12.4359 -5.23703 28.3788 TIMING: 8895000 CPU: 23394.5, 0.00260562/step Wall: 23394.5, 0.00260562/step, 0.799782 hours remaining, 212.964844 MB of memory in use. ENERGY: 8895000 640.7671 1869.3448 1855.8699 107.9206 -212991.8474 17862.3369 0.0000 0.0000 34505.2380 -156150.3700 298.7145 -190655.6080 -156056.0959 298.5716 -113.5888 -78.6949 562303.9371 3.7538 3.7448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8895000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8895000 WRITING COORDINATES TO RESTART FILE AT STEP 8895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8896000 -73.0103 76.8179 83.1087 76.8183 -394.985 -129.833 83.1087 -129.833 -532.363 GPRESSURE: 8896000 -18.627 79.4992 25.9722 8.83687 -388.152 -149.191 135.324 -63.2951 -494.736 PRESSAVG: 8896000 45.3033 -4.56211 -6.51548 -4.56211 4.29602 -5.69117 -6.5155 -5.69118 -35.6042 GPRESSAVG: 8896000 45.242 -4.15519 -6.68689 -4.72173 4.07344 -6.159 -6.46244 -5.72161 -35.4646 TIMING: 8896000 CPU: 23397.1, 0.00262938/step Wall: 23397.1, 0.00262938/step, 0.806344 hours remaining, 212.964844 MB of memory in use. ENERGY: 8896000 699.1643 1877.9814 1851.4257 100.6090 -212802.9038 17842.4378 0.0000 0.0000 34209.6281 -156221.6575 296.1554 -190431.2856 -156129.6018 297.8183 -333.4527 -300.5048 563265.9077 4.6650 4.6170 LDB: ============= START OF LOAD BALANCING ============== 23401.3 LDB: ============== END OF LOAD BALANCING =============== 23401.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23401.3 LDB: ============= START OF LOAD BALANCING ============== 23401.5 LDB: Largest compute 5798 load 0.023114 is 19.2% of average load 0.120342 LDB: Average compute 0.001360 is 1.1% of average load 0.120342 LDB: TIME 23401.5 LOAD: AVG 0.120342 MAX 0.164818 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.34 MB LDB: TIME 23401.5 LOAD: AVG 0.120342 MAX 0.164818 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.422 MB LDB: TIME 23401.5 LOAD: AVG 0.120342 MAX 0.164818 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.422 MB LDB: ============== END OF LOAD BALANCING =============== 23401.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23401.5 PRESSURE: 8897000 -1.83988 -116.77 -75.1089 -116.77 -140.575 108.443 -75.1088 108.442 -226.721 GPRESSURE: 8897000 45.3365 -149.274 16.9898 -126.421 -60.7848 47.6564 -76.1383 51.9748 -264.891 PRESSAVG: 8897000 18.2858 -43.0811 25.9963 -43.0811 4.90507 18.1729 25.9963 18.1729 -12.9121 GPRESSAVG: 8897000 18.5867 -42.8555 25.7573 -42.9816 4.79642 18.3905 26.2051 18.2899 -13.0729 TIMING: 8897000 CPU: 23399.7, 0.00261069/step Wall: 23399.7, 0.00261069/step, 0.799887 hours remaining, 211.535156 MB of memory in use. ENERGY: 8897000 661.9299 1943.2006 1871.6566 111.3892 -213347.0767 18272.9356 0.0000 0.0000 34542.6199 -155943.3448 299.0381 -190485.9648 -155850.4386 297.9667 -123.0452 -93.4464 564317.1798 3.4263 3.4368 PRESSURE: 8898000 -208.098 17.9558 54.4266 17.9548 -198.573 67.457 54.4271 67.4569 -139.63 GPRESSURE: 8898000 -177.11 82.7893 102.796 5.72805 -162.277 83.2647 -69.1939 16.3897 -99.5949 PRESSAVG: 8898000 21.1668 -20.1144 4.77626 -20.1144 37.9857 13.504 4.77627 13.504 -59.3512 GPRESSAVG: 8898000 20.9293 -20.4784 5.02441 -19.8595 37.8518 13.8852 4.03411 13.1893 -59.0518 TIMING: 8898000 CPU: 23402.3, 0.00259597/step Wall: 23402.3, 0.00259597/step, 0.794656 hours remaining, 211.589844 MB of memory in use. ENERGY: 8898000 644.3412 1927.7673 1846.7452 114.6442 -213125.6694 18108.7027 0.0000 0.0000 34312.9729 -156170.4960 297.0500 -190483.4689 -156068.2483 298.2887 -182.1007 -146.3272 563923.2760 -0.0662 -0.0903 PRESSURE: 8899000 174.88 49.2885 -142.85 49.2878 -214.671 43.1972 -142.849 43.198 81.4889 GPRESSURE: 8899000 181.683 -1.30281 -172.928 128.099 -111.705 35.5752 -101.78 -9.64053 75.8935 PRESSAVG: 8899000 7.23972 17.8475 -4.63368 17.8475 -1.66874 -1.94081 -4.6337 -1.94085 -2.6753 GPRESSAVG: 8899000 7.62342 17.7937 -4.57288 17.8093 -1.79574 -2.05531 -4.57888 -1.95337 -2.88446 TIMING: 8899000 CPU: 23404.9, 0.00259931/step Wall: 23404.9, 0.00259931/step, 0.794955 hours remaining, 211.589844 MB of memory in use. ENERGY: 8899000 616.6896 1870.8771 1835.7924 107.7871 -213080.9835 18049.1897 0.0000 0.0000 34486.1889 -156114.4587 298.5496 -190600.6476 -156015.4235 298.3501 13.8995 48.6241 561381.0305 0.9652 0.9811 PRESSURE: 8900000 8.70286 42.8963 38.1376 42.8975 -125.162 -198.033 38.137 -198.033 -100.066 GPRESSURE: 8900000 6.47795 58.2805 33.7445 84.714 -40.4281 -174.896 15.1704 -138.938 -89.0074 PRESSAVG: 8900000 -11.4813 9.65275 18.3295 9.65273 -3.27221 -15.8449 18.3295 -15.8449 17.3653 GPRESSAVG: 8900000 -11.7313 9.66085 18.0739 9.74132 -3.10121 -15.8988 18.4772 -15.4257 17.3765 TIMING: 8900000 CPU: 23407.5, 0.00259791/step Wall: 23407.5, 0.00259791/step, 0.793805 hours remaining, 211.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8900000 632.1473 1857.6086 1852.3577 108.4289 -213072.5926 18101.1410 0.0000 0.0000 34502.1086 -156018.8003 298.6874 -190520.9089 -155918.3464 298.0832 -72.1751 -40.9858 563254.9872 0.8706 0.8480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8900000 WRITING COORDINATES TO RESTART FILE AT STEP 8900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23411.7 LDB: ============== END OF LOAD BALANCING =============== 23411.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23411.7 LDB: ============= START OF LOAD BALANCING ============== 23411.9 LDB: Largest compute 5798 load 0.022573 is 18.8% of average load 0.120382 LDB: Average compute 0.001356 is 1.1% of average load 0.120382 LDB: TIME 23411.9 LOAD: AVG 0.120382 MAX 0.167822 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 23411.9 LOAD: AVG 0.120382 MAX 0.167822 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.254 MB LDB: TIME 23411.9 LOAD: AVG 0.120382 MAX 0.167822 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.254 MB LDB: ============== END OF LOAD BALANCING =============== 23411.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23412 PRESSURE: 8901000 -168.671 66.6223 -19.1598 66.6222 -168.226 117.289 -19.1599 117.289 -78.4494 GPRESSURE: 8901000 -98.0313 -70.3929 13.9096 59.6873 -163.018 150.494 15.6181 46.1979 -38.4731 PRESSAVG: 8901000 -25.2013 -18.8014 -39.6114 -18.8015 4.76971 -22.8176 -39.6114 -22.8177 21.2111 GPRESSAVG: 8901000 -25.1414 -18.6774 -39.2138 -19.0119 4.3274 -23.1867 -39.8103 -22.9987 21.4935 TIMING: 8901000 CPU: 23410.1, 0.00262317/step Wall: 23410.1, 0.00262317/step, 0.800795 hours remaining, 211.589844 MB of memory in use. ENERGY: 8901000 625.8726 1943.4958 1823.4722 98.0059 -212685.3395 17930.7717 0.0000 0.0000 34473.1557 -155790.5656 298.4368 -190263.7213 -155697.3223 298.2994 -138.4490 -99.8407 561813.0923 0.2598 0.2265 PRESSURE: 8902000 -240.527 6.74422 17.5692 6.74343 -125.695 72.2422 17.5699 72.2428 -126.226 GPRESSURE: 8902000 -195.856 7.10612 10.4633 -27.2259 -152.904 87.6776 62.9434 90.8991 -41.3993 PRESSAVG: 8902000 12.9935 3.81973 -12.191 3.8198 -6.29279 4.91537 -12.191 4.91536 4.66466 GPRESSAVG: 8902000 13.0838 3.92846 -12.3481 4.03931 -5.97303 5.02186 -12.251 4.76703 4.23624 TIMING: 8902000 CPU: 23412.7, 0.00259048/step Wall: 23412.7, 0.00259048/step, 0.790098 hours remaining, 211.792969 MB of memory in use. ENERGY: 8902000 619.7348 1893.6881 1820.3912 117.1143 -212961.9950 18038.0024 0.0000 0.0000 34524.5898 -155948.4745 298.8820 -190473.0642 -155858.0034 298.8702 -164.1495 -130.0531 560989.4981 3.7885 3.7823 PRESSURE: 8903000 -10.9809 6.04898 41.5573 6.04936 143.577 -55.37 41.5576 -55.3698 45.3826 GPRESSURE: 8903000 17.8784 69.5957 49.939 -3.32013 149.336 -91.9824 45.4812 -46.9598 112.234 PRESSAVG: 8903000 15.3014 -0.969935 -7.19925 -0.969913 -7.28836 -5.19105 -7.19925 -5.19103 -1.02372 GPRESSAVG: 8903000 15.1675 -1.14229 -7.68979 -1.32506 -7.33112 -4.96541 -6.48583 -5.30944 -0.98547 TIMING: 8903000 CPU: 23415.3, 0.00259508/step Wall: 23415.3, 0.00259508/step, 0.790778 hours remaining, 211.804688 MB of memory in use. ENERGY: 8903000 643.3720 1876.4585 1831.3461 100.7682 -213210.4101 18460.7664 0.0000 0.0000 34097.8670 -156199.8320 295.1879 -190297.6990 -156110.4327 297.9509 59.3262 93.1493 561897.9332 2.3298 2.2837 PRESSURE: 8904000 46.6673 -48.4385 -106.843 -48.4377 -16.2464 -43.7729 -106.843 -43.7734 226.955 GPRESSURE: 8904000 108.188 8.7447 -126.32 0.468367 74.6358 -25.9543 -140.276 -56.4621 173.652 PRESSAVG: 8904000 13.1945 1.86683 -3.43727 1.86683 14.367 -5.95785 -3.43727 -5.95783 -17.9663 GPRESSAVG: 8904000 13.1965 1.81026 -3.26624 1.87171 14.3175 -5.78068 -3.85894 -6.22439 -17.905 TIMING: 8904000 CPU: 23417.9, 0.00259147/step Wall: 23417.9, 0.00259147/step, 0.788959 hours remaining, 211.804688 MB of memory in use. ENERGY: 8904000 638.5500 1915.6710 1827.7437 113.5418 -213044.9324 18283.4215 0.0000 0.0000 34423.7783 -155842.2261 298.0093 -190266.0044 -155760.3269 298.1660 85.7920 118.8250 562980.0250 3.1984 3.2030 LDB: ============= START OF LOAD BALANCING ============== 23422.1 LDB: ============== END OF LOAD BALANCING =============== 23422.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23422.1 LDB: ============= START OF LOAD BALANCING ============== 23422.3 LDB: Largest compute 5797 load 0.022372 is 18.6% of average load 0.120393 LDB: Average compute 0.001361 is 1.1% of average load 0.120393 LDB: TIME 23422.3 LOAD: AVG 0.120393 MAX 0.165477 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.016 MB LDB: TIME 23422.3 LOAD: AVG 0.120393 MAX 0.165477 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.258 MB LDB: TIME 23422.3 LOAD: AVG 0.120393 MAX 0.165477 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23422.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23422.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8905000 WRITING COORDINATES TO RESTART FILE AT STEP 8905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8905000 -4.14354 1.5749 123.492 1.5746 126.526 80.0865 123.492 80.0874 -66.1582 GPRESSURE: 8905000 47.1701 -9.15545 51.2692 -38.3593 136.986 101.432 240.771 29.9074 -36.8904 PRESSAVG: 8905000 -6.47461 6.28943 -1.32251 6.2894 -26.9101 26.7248 -1.32248 26.7248 37.099 GPRESSAVG: 8905000 -6.67803 6.10196 -1.45632 6.21875 -27.0221 26.674 -1.15669 27.1191 37.3146 TIMING: 8905000 CPU: 23420.8, 0.00285948/step Wall: 23420.8, 0.00285948/step, 0.869759 hours remaining, 210.894531 MB of memory in use. ENERGY: 8905000 649.0220 1904.0552 1843.5132 101.2638 -213484.3973 18365.4878 0.0000 0.0000 34495.7269 -156125.3285 298.6322 -190621.0553 -156026.1605 298.9672 18.7414 49.0884 560991.0528 1.2381 1.2048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8905000 PRESSURE: 8906000 -311.232 55.4491 93.3974 55.4472 -311.901 33.9953 93.3963 33.9945 57.7895 GPRESSURE: 8906000 -229.034 3.98099 13.3311 74.672 -265.889 86.5288 130.571 -14.0081 34.0791 PRESSAVG: 8906000 -6.50874 -9.38142 -5.24881 -9.38144 -35.2338 -4.64316 -5.24877 -4.64318 41.9999 GPRESSAVG: 8906000 -6.44775 -9.20207 -4.98611 -9.47707 -35.1318 -4.5106 -5.87876 -4.7978 41.8549 TIMING: 8906000 CPU: 23423.4, 0.00259368/step Wall: 23423.4, 0.00259368/step, 0.788192 hours remaining, 210.964844 MB of memory in use. ENERGY: 8906000 626.9599 1824.7373 1849.5781 110.6233 -213388.4986 18073.7568 0.0000 0.0000 34448.8729 -156453.9703 298.2265 -190902.8432 -156349.7782 297.5994 -188.4478 -153.6147 561428.9378 0.0858 0.0918 PRESSURE: 8907000 -32.2631 183.38 -29.0026 183.379 -87.056 -8.21427 -29.0029 -8.21517 -444.613 GPRESSURE: 8907000 1.08674 225.434 -34.0017 71.9794 -92.8223 -42.0496 -103.604 -22.4293 -375.57 PRESSAVG: 8907000 -2.95402 1.36265 -12.1435 1.36264 18.8684 27.6533 -12.1435 27.6534 4.89484 GPRESSAVG: 8907000 -3.0715 1.75296 -12.3942 1.07441 18.9955 27.0938 -11.7643 28.1402 5.15121 TIMING: 8907000 CPU: 23426, 0.00259589/step Wall: 23426, 0.00259589/step, 0.788142 hours remaining, 210.964844 MB of memory in use. ENERGY: 8907000 650.6504 1845.0743 1835.0911 104.5378 -213076.6779 18054.3409 0.0000 0.0000 34449.8476 -156137.1357 298.2350 -190586.9833 -156035.5467 297.5614 -187.9775 -155.7684 561451.9526 6.9364 7.0251 PRESSURE: 8908000 35.9683 -126.11 -115.617 -126.111 -250.861 12.7967 -115.617 12.7953 -41.3983 GPRESSURE: 8908000 59.8731 -116.399 -148.141 -69.369 -226.714 42.5056 -97.8675 -24.0128 9.0619 PRESSAVG: 8908000 17.8103 -8.77095 -51.8476 -8.77093 4.59381 5.90975 -51.8475 5.90974 13.1362 GPRESSAVG: 8908000 18.3725 -9.12271 -52.2397 -8.31767 4.47804 5.8303 -51.503 5.55495 13.0737 TIMING: 8908000 CPU: 23428.6, 0.00258701/step Wall: 23428.6, 0.00258701/step, 0.784725 hours remaining, 210.964844 MB of memory in use. ENERGY: 8908000 618.8119 1831.5412 1830.1393 110.9967 -213021.2047 17993.6282 0.0000 0.0000 34659.9800 -155976.1073 300.0541 -190636.0873 -155886.0576 298.2302 -85.4304 -52.5930 561532.6906 11.8467 11.9747 LDB: ============= START OF LOAD BALANCING ============== 23432.7 LDB: ============== END OF LOAD BALANCING =============== 23432.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23432.7 LDB: ============= START OF LOAD BALANCING ============== 23433 LDB: Largest compute 5798 load 0.023732 is 19.7% of average load 0.120408 LDB: Average compute 0.001356 is 1.1% of average load 0.120408 LDB: TIME 23433 LOAD: AVG 0.120408 MAX 0.163969 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 23433 LOAD: AVG 0.120408 MAX 0.163969 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 23433 LOAD: AVG 0.120408 MAX 0.163969 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23433 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23433 PRESSURE: 8909000 -52.7109 -87.8825 -17.1181 -87.8816 -73.6247 -50.8783 -17.1173 -50.8774 63.7338 GPRESSURE: 8909000 -26.8107 -28.8058 -60.7251 -75.3948 -34.6006 -44.1146 20.6897 -32.6626 101.611 PRESSAVG: 8909000 -31.1663 -30.1673 2.19748 -30.1673 28.0728 -4.84079 2.19749 -4.84078 9.15408 GPRESSAVG: 8909000 -31.1971 -30.4769 2.12242 -30.3207 28.0681 -4.54218 2.21746 -4.85619 9.06936 TIMING: 8909000 CPU: 23431.2, 0.00260341/step Wall: 23431.2, 0.00260341/step, 0.788979 hours remaining, 210.890625 MB of memory in use. ENERGY: 8909000 704.3485 1871.0508 1832.4809 106.2749 -213062.0271 18168.6405 0.0000 0.0000 34585.3604 -155793.8711 299.4081 -190379.2315 -155696.9337 298.8187 -20.8673 13.3999 561538.7114 2.0202 1.9801 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8910000 WRITING COORDINATES TO RESTART FILE AT STEP 8910000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8910000 -94.7746 -69.488 107.912 -69.4876 27.1268 81.2779 107.911 81.2771 186.865 GPRESSURE: 8910000 -56.4589 -70.9834 112.267 -68.0525 75.5143 56.5683 85.1262 177.042 192.921 PRESSAVG: 8910000 37.3509 -48.3527 -12.9648 -48.3526 -19.823 -0.658708 -12.9649 -0.658709 -32.5938 GPRESSAVG: 8910000 37.1741 -47.8059 -12.5926 -48.3647 -19.7572 -0.357713 -13.2012 -0.538199 -32.6272 TIMING: 8910000 CPU: 23433.8, 0.00260732/step Wall: 23433.8, 0.00260732/step, 0.789438 hours remaining, 210.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8910000 632.3684 1920.5621 1840.4082 116.7747 -213060.5848 18216.9566 0.0000 0.0000 34615.9900 -155717.5249 299.6733 -190333.5148 -155619.4860 299.7874 39.7392 70.6589 562243.3302 -5.0219 -5.0701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8910000 WRITING VELOCITIES TO RESTART FILE AT STEP 8910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8911000 33.974 -79.2456 43.495 -79.2458 94.19 -204.065 43.4948 -204.066 -297.473 GPRESSURE: 8911000 79.8172 -41.6028 -11.8719 -121.218 133.901 -191.756 -32.5499 -157.24 -286.118 PRESSAVG: 8911000 -25.3659 8.19646 -10.8281 8.19645 18.6818 3.79433 -10.8281 3.79437 2.38943 GPRESSAVG: 8911000 -25.4052 8.14313 -11.0025 7.93569 18.8159 4.03059 -10.7338 3.48022 2.44029 TIMING: 8911000 CPU: 23436.4, 0.00259256/step Wall: 23436.4, 0.00259256/step, 0.78425 hours remaining, 210.890625 MB of memory in use. ENERGY: 8911000 649.8413 1940.4817 1827.9433 115.7915 -213087.0871 18116.2600 0.0000 0.0000 34613.1301 -155823.6391 299.6485 -190436.7692 -155722.6441 299.5074 -56.4362 -24.1334 562632.3059 -1.4316 -1.3830 PRESSURE: 8912000 26.9282 -40.8997 27.6472 -40.8988 116.524 179.495 27.6471 179.495 283.108 GPRESSURE: 8912000 72.9891 -19.3316 56.3436 0.802881 176.515 125.431 31.0217 179.44 278.276 PRESSAVG: 8912000 22.8864 -48.1702 22.3243 -48.1702 -2.602 8.92558 22.3243 8.92562 -4.29613 GPRESSAVG: 8912000 23.1255 -48.5836 22.8378 -48.1943 -2.89969 8.47775 22.4165 8.90041 -4.36791 TIMING: 8912000 CPU: 23439, 0.00259275/step Wall: 23439, 0.00259275/step, 0.783587 hours remaining, 210.890625 MB of memory in use. ENERGY: 8912000 645.8165 1924.1210 1825.8783 115.9364 -213444.4383 18432.6374 0.0000 0.0000 34637.8525 -155862.1964 299.8626 -190500.0489 -155756.4015 299.2554 142.1868 175.9269 562144.3724 5.3294 5.2860 LDB: ============= START OF LOAD BALANCING ============== 23443.1 LDB: ============== END OF LOAD BALANCING =============== 23443.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23443.1 LDB: ============= START OF LOAD BALANCING ============== 23443.4 LDB: Largest compute 5798 load 0.023317 is 19.4% of average load 0.120443 LDB: Average compute 0.001360 is 1.1% of average load 0.120443 LDB: TIME 23443.4 LOAD: AVG 0.120443 MAX 0.164011 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.402 MB LDB: TIME 23443.4 LOAD: AVG 0.120443 MAX 0.164011 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: TIME 23443.4 LOAD: AVG 0.120443 MAX 0.164011 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23443.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23443.4 PRESSURE: 8913000 -50.8614 86.5233 -89.6667 86.524 -154.665 39.9924 -89.6666 39.994 99.4987 GPRESSURE: 8913000 -35.2148 118.159 11.9976 129.148 -93.5216 25.0671 -159.864 49.8108 116.262 PRESSAVG: 8913000 -7.28242 11.4326 5.71951 11.4326 -0.605739 4.05141 5.71949 4.05137 -3.97184 GPRESSAVG: 8913000 -7.44162 11.6818 5.12046 11.3314 -0.353903 4.31746 5.53745 4.17986 -4.08808 TIMING: 8913000 CPU: 23441.6, 0.0026006/step Wall: 23441.6, 0.0026006/step, 0.785236 hours remaining, 212.046875 MB of memory in use. ENERGY: 8913000 608.4216 1855.0487 1845.8141 122.8222 -212783.8988 18079.2744 0.0000 0.0000 34424.4150 -155848.1029 298.0148 -190272.5178 -155747.7128 298.8668 -35.3426 -4.1582 562602.3219 -3.9533 -3.9612 PRESSURE: 8914000 -373.12 147.675 -76.0528 147.675 -178.737 36.1639 -76.0531 36.1645 -158.308 GPRESSURE: 8914000 -295.236 147.06 -121.169 134.314 -97.4956 88.3092 -10.9235 16.5856 -202.487 PRESSAVG: 8914000 -10.6279 -4.30644 12.678 -4.30644 20.2854 15.3948 12.678 15.3948 -3.08685 GPRESSAVG: 8914000 -10.7015 -4.80632 12.4843 -3.99771 20.346 15.7021 13.0302 14.8953 -3.09592 TIMING: 8914000 CPU: 23444.1, 0.00258581/step Wall: 23444.1, 0.00258581/step, 0.780053 hours remaining, 212.246094 MB of memory in use. ENERGY: 8914000 618.6238 1846.7978 1860.0896 106.5758 -212600.1008 17880.7044 0.0000 0.0000 34313.2290 -155974.0805 297.0523 -190287.3094 -155886.9567 298.1484 -236.7217 -198.4061 562751.3097 2.1902 2.1829 PRESSURE: 8915000 37.4287 -93.9592 77.5373 -93.9588 174.469 -3.27305 77.5369 -3.27297 124.883 GPRESSURE: 8915000 61.9715 -13.312 36.3993 -49.0025 236.053 -17.8713 69.021 17.6012 128.856 PRESSAVG: 8915000 18.1582 21.2722 16.7646 21.2722 -11.2795 4.63298 16.7646 4.63294 11.4274 GPRESSAVG: 8915000 18.3503 21.5938 16.9809 20.7584 -11.5317 4.4937 16.558 4.75517 11.5471 TIMING: 8915000 CPU: 23446.7, 0.00259453/step Wall: 23446.7, 0.00259453/step, 0.781963 hours remaining, 212.246094 MB of memory in use. ENERGY: 8915000 635.4844 1830.0276 1847.5638 104.5216 -213206.6533 18345.5033 0.0000 0.0000 34649.7393 -155793.8133 299.9655 -190443.5526 -155710.7364 298.6595 112.2601 142.2937 561509.2145 6.1020 6.1219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8915000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8915000 WRITING COORDINATES TO RESTART FILE AT STEP 8915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8916000 226.446 -70.1413 83.4198 -70.1422 346.792 -86.2101 83.4188 -86.2107 66.8758 GPRESSURE: 8916000 242.223 2.51599 150.089 -18.4177 350.648 -71.6189 107.624 -77.8069 133.201 PRESSAVG: 8916000 22.087 -13.4197 23.6382 -13.4197 -1.02149 -10.6772 23.6382 -10.6772 -3.09419 GPRESSAVG: 8916000 21.9721 -13.6227 23.7911 -13.3619 -0.991022 -10.7676 23.9927 -10.869 -3.08138 TIMING: 8916000 CPU: 23449.3, 0.00261345/step Wall: 23449.3, 0.00261345/step, 0.786939 hours remaining, 212.246094 MB of memory in use. ENERGY: 8916000 651.4787 1848.1535 1827.0114 100.9450 -213631.4505 18665.3841 0.0000 0.0000 34668.4917 -155869.9861 300.1278 -190538.4778 -155777.8786 299.0065 213.3713 242.0237 561702.0153 5.9904 5.9665 LDB: ============= START OF LOAD BALANCING ============== 23453.5 LDB: ============== END OF LOAD BALANCING =============== 23453.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23453.5 LDB: ============= START OF LOAD BALANCING ============== 23453.7 LDB: Largest compute 5798 load 0.024045 is 20.0% of average load 0.120342 LDB: Average compute 0.001364 is 1.1% of average load 0.120342 LDB: TIME 23453.8 LOAD: AVG 0.120342 MAX 0.166681 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 23453.8 LOAD: AVG 0.120342 MAX 0.166681 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: TIME 23453.8 LOAD: AVG 0.120342 MAX 0.166681 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23453.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23453.8 PRESSURE: 8917000 -50.8444 49.9715 -3.43056 49.9728 210.74 -166.593 -3.43138 -166.593 -164.358 GPRESSURE: 8917000 -35.9162 90.581 39.8663 -45.199 220.387 -102.436 5.83727 -209.738 -77.6783 PRESSAVG: 8917000 15.7023 -6.18545 12.7523 -6.18544 8.78165 25.4933 12.7524 25.4933 -17.6869 GPRESSAVG: 8917000 15.8764 -6.19693 12.6919 -6.11119 8.73042 25.1982 12.2594 25.7995 -17.5662 TIMING: 8917000 CPU: 23452, 0.00260618/step Wall: 23452, 0.00260618/step, 0.784025 hours remaining, 211.007812 MB of memory in use. ENERGY: 8917000 571.2604 1842.4426 1828.6468 105.4391 -212780.1712 18152.0065 0.0000 0.0000 34679.5043 -155600.8714 300.2231 -190280.3757 -155501.5962 299.2563 -1.4875 35.5974 562733.2861 2.2657 2.3469 PRESSURE: 8918000 12.6002 -98.4651 34.6687 -98.4644 -14.4109 -46.3794 34.6684 -46.3821 -33.4332 GPRESSURE: 8918000 12.1496 -133.056 32.6771 -28.0684 78.2136 15.6714 49.5006 -83.9104 -22.7705 PRESSAVG: 8918000 9.10088 9.57335 -13.0214 9.57335 19.3959 9.45716 -13.0214 9.45716 -13.328 GPRESSAVG: 8918000 9.09215 9.05772 -13.0842 10.2842 19.887 10.0224 -12.8756 9.10446 -13.624 TIMING: 8918000 CPU: 23454.5, 0.00258973/step Wall: 23454.5, 0.00258973/step, 0.778358 hours remaining, 211.281250 MB of memory in use. ENERGY: 8918000 645.0602 1877.8192 1815.3514 104.1982 -212894.2123 18315.0935 0.0000 0.0000 34678.0629 -155458.6268 300.2107 -190136.6897 -155363.5086 299.2624 -11.7480 22.5309 564379.4378 5.0563 5.1184 PRESSURE: 8919000 -339.1 -132.519 -35.5155 -132.518 108.654 -160.508 -35.5147 -160.509 -296.402 GPRESSURE: 8919000 -278.149 -129.811 -50.2898 -61.3606 90.7279 -160.06 -12.2072 -227.742 -241.372 PRESSAVG: 8919000 2.15208 -21.0697 13.9862 -21.0697 -3.53955 -28.1057 13.9862 -28.1056 16.8737 GPRESSAVG: 8919000 2.31254 -21.0471 14.0619 -21.3546 -3.75706 -28.9005 13.6267 -27.7607 17.0019 TIMING: 8919000 CPU: 23457.1, 0.00259596/step Wall: 23457.1, 0.00259596/step, 0.779508 hours remaining, 211.281250 MB of memory in use. ENERGY: 8919000 653.0914 1825.9217 1843.1172 115.8402 -212568.4107 17888.1230 0.0000 0.0000 34568.8747 -155673.4425 299.2654 -190242.3172 -155561.1641 299.1518 -175.6161 -142.9313 562178.9519 5.1621 5.1858 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8920000 WRITING COORDINATES TO RESTART FILE AT STEP 8920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8920000 -79.6005 97.1357 21.8877 97.1364 11.5074 107.215 21.8866 107.216 -46.9765 GPRESSURE: 8920000 -40.7801 59.6149 -14.4656 161.263 74.7126 135.297 78.0568 147.7 -55.8798 PRESSAVG: 8920000 25.845 30.1255 3.14997 30.1255 -16.2423 2.86931 3.14996 2.86935 -16.242 GPRESSAVG: 8920000 25.8851 30.2957 3.02465 30.1234 -16.2847 2.75262 3.41516 2.97182 -16.072 TIMING: 8920000 CPU: 23459.8, 0.00263261/step Wall: 23459.8, 0.00263261/step, 0.789783 hours remaining, 211.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8920000 601.8179 1905.3438 1843.6453 103.9391 -213146.9323 18081.2016 0.0000 0.0000 34620.4814 -155990.5032 299.7122 -190610.9845 -155897.0922 298.6311 -38.3565 -7.3158 562551.1094 -2.2131 -2.1572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8920000 LDB: ============= START OF LOAD BALANCING ============== 23463.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23463.9 LDB: =============== DONE WITH MIGRATION ================ 23463.9 LDB: ============= START OF LOAD BALANCING ============== 23464.2 LDB: Largest compute 5798 load 0.023414 is 19.4% of average load 0.120396 LDB: Average compute 0.001361 is 1.1% of average load 0.120396 LDB: TIME 23464.2 LOAD: AVG 0.120396 MAX 0.168402 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.828 MB LDB: TIME 23464.2 LOAD: AVG 0.120396 MAX 0.168402 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 23464.2 LOAD: AVG 0.120396 MAX 0.168402 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: ============== END OF LOAD BALANCING =============== 23464.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23464.2 PRESSURE: 8921000 50.0984 -108.62 -68.1555 -108.62 3.91969 30.6345 -68.1548 30.6345 -133.184 GPRESSURE: 8921000 36.0534 -72.5591 -37.728 -67.4069 78.718 108.417 -67.2167 -7.8791 -81.3913 PRESSAVG: 8921000 -9.4836 -17.6603 -13.2921 -17.6602 8.11015 -5.01432 -13.2921 -5.01434 0.376558 GPRESSAVG: 8921000 -9.59342 -17.2295 -13.3576 -17.8724 8.20739 -5.17054 -13.3022 -4.50477 0.456396 TIMING: 8921000 CPU: 23462.4, 0.00260702/step Wall: 23462.4, 0.00260702/step, 0.781383 hours remaining, 210.453125 MB of memory in use. ENERGY: 8921000 659.2386 1896.3521 1848.7446 103.7182 -212876.9767 18183.8667 0.0000 0.0000 34435.5124 -155749.5441 298.1109 -190185.0565 -155648.5428 298.7208 -26.3887 11.1267 561950.5647 -0.3323 -0.3099 PRESSURE: 8922000 -255.73 38.1524 -74.2285 38.1525 -197.214 -34.0503 -74.2275 -34.0499 -240.414 GPRESSURE: 8922000 -211.738 36.5154 -132.662 0.700504 -216.731 -41.6388 -0.540008 -20.4364 -164.248 PRESSAVG: 8922000 7.71602 3.69104 5.40985 3.69099 -18.0773 -3.14901 5.40989 -3.14901 9.17053 GPRESSAVG: 8922000 7.64392 3.65302 5.47357 3.70653 -18.0647 -2.91941 5.33484 -3.38279 9.06384 TIMING: 8922000 CPU: 23465, 0.00260038/step Wall: 23465, 0.00260038/step, 0.778668 hours remaining, 210.453125 MB of memory in use. ENERGY: 8922000 645.3068 1813.3867 1831.9439 101.6973 -212579.0470 17875.0958 0.0000 0.0000 34391.8527 -155919.7638 297.7329 -190311.6165 -155823.7592 299.3129 -231.1192 -197.5723 563901.4399 -0.3969 -0.4523 PRESSURE: 8923000 136.241 30.5084 120.054 30.5091 -62.6176 58.4408 120.055 58.4401 -121.619 GPRESSURE: 8923000 122.239 53.789 216.94 54.5684 10.0343 15.4325 68.8796 40.7122 -84.8132 PRESSAVG: 8923000 6.42595 -14.5948 -18.3324 -14.5948 -30.8453 6.7476 -18.3324 6.74765 25.1585 GPRESSAVG: 8923000 6.2038 -14.6958 -18.4181 -14.7297 -30.6839 6.15078 -18.2671 7.04641 25.2101 TIMING: 8923000 CPU: 23467.6, 0.00259482/step Wall: 23467.6, 0.00259482/step, 0.776284 hours remaining, 210.453125 MB of memory in use. ENERGY: 8923000 658.2617 1870.5383 1821.1057 115.9550 -213274.2368 18277.5886 0.0000 0.0000 34659.0592 -155871.7283 300.0461 -190530.7875 -155773.2071 298.7253 -15.9985 15.8201 561343.4712 0.2464 0.2433 PRESSURE: 8924000 -112.785 61.7985 -3.6236 61.7995 -199.704 37.1413 -3.6233 37.1408 -208.788 GPRESSURE: 8924000 -120.37 51.0936 -23.8806 10.7216 -136.095 -32.2786 43.5267 80.7911 -139.411 PRESSAVG: 8924000 -12.0976 -1.88074 22.6577 -1.88076 5.48156 9.58286 22.6577 9.58287 10.264 GPRESSAVG: 8924000 -11.9927 -1.86752 22.6924 -1.73499 5.26601 10.1524 22.6714 9.23894 10.3425 TIMING: 8924000 CPU: 23470.2, 0.00259427/step Wall: 23470.2, 0.00259427/step, 0.775399 hours remaining, 210.453125 MB of memory in use. ENERGY: 8924000 627.2868 1902.9129 1813.3575 102.0681 -212705.2348 17953.2299 0.0000 0.0000 34318.0650 -155988.3145 297.0941 -190306.3795 -155887.5572 298.9834 -173.7589 -131.9585 562526.7542 1.2160 1.2053 LDB: ============= START OF LOAD BALANCING ============== 23474.3 LDB: ============== END OF LOAD BALANCING =============== 23474.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23474.3 LDB: ============= START OF LOAD BALANCING ============== 23474.6 LDB: Largest compute 5798 load 0.024468 is 20.3% of average load 0.120328 LDB: Average compute 0.001372 is 1.1% of average load 0.120328 LDB: TIME 23474.6 LOAD: AVG 0.120328 MAX 0.17053 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 23474.6 LOAD: AVG 0.120328 MAX 0.17053 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 23474.6 LOAD: AVG 0.120328 MAX 0.17053 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: ============== END OF LOAD BALANCING =============== 23474.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23474.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8925000 WRITING COORDINATES TO RESTART FILE AT STEP 8925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8925000 -163.231 -71.6647 -137.227 -71.6639 -237.175 -87.2009 -137.227 -87.1991 2.81991 GPRESSURE: 8925000 -114.972 0.0632891 -166.594 -205.34 -263.433 -41.7537 -194.847 -147.724 79.0358 PRESSAVG: 8925000 -31.0997 -13.499 -0.112098 -13.4989 12.0478 22.705 -0.112092 22.705 18.3388 GPRESSAVG: 8925000 -31.2019 -13.649 -0.257247 -13.4049 11.7361 22.3988 -0.390392 22.685 18.2995 TIMING: 8925000 CPU: 23472.8, 0.00262801/step Wall: 23472.8, 0.00262801/step, 0.784753 hours remaining, 211.324219 MB of memory in use. ENERGY: 8925000 674.3511 1909.3314 1855.8529 96.4194 -213073.9146 18156.8862 0.0000 0.0000 34474.0023 -155907.0713 298.4441 -190381.0736 -155805.3145 298.9813 -132.5289 -99.7898 563210.6496 -0.2377 -0.3888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8925000 PRESSURE: 8926000 -125.586 79.9458 -21.1747 79.9445 -116.166 54.192 -21.1758 54.1938 -207.768 GPRESSURE: 8926000 -110.706 3.66075 0.636481 130.582 -76.2216 84.6195 -17.1943 28.8239 -154.837 PRESSAVG: 8926000 -30.1645 23.8388 -4.88432 23.8388 -7.12153 2.01152 -4.88432 2.01148 34.9901 GPRESSAVG: 8926000 -29.6511 23.7391 -4.85929 23.6701 -7.20425 2.06344 -4.13429 2.14722 34.7288 TIMING: 8926000 CPU: 23475.4, 0.00259314/step Wall: 23475.4, 0.00259314/step, 0.77362 hours remaining, 211.324219 MB of memory in use. ENERGY: 8926000 638.7324 1907.5916 1827.6286 104.4224 -212307.3102 17815.6685 0.0000 0.0000 34459.6136 -155553.6531 298.3195 -190013.2666 -155460.7574 299.4033 -149.8401 -113.9215 563377.8478 -0.7653 -0.7088 PRESSURE: 8927000 -5.90257 64.5227 6.6683 64.5233 -64.7293 -66.5351 6.66778 -66.5351 -10.6182 GPRESSURE: 8927000 41.0804 46.9523 -26.0623 94.3961 -93.1119 -119.082 3.81211 -53.875 73.2375 PRESSAVG: 8927000 -8.45664 17.3249 23.87 17.3249 -4.11778 -10.7743 23.87 -10.7743 30.3767 GPRESSAVG: 8927000 -8.33661 17.2664 24.1112 17.0225 -4.34468 -10.8534 23.15 -10.6825 30.3263 TIMING: 8927000 CPU: 23478, 0.00259167/step Wall: 23478, 0.00259167/step, 0.772462 hours remaining, 211.324219 MB of memory in use. ENERGY: 8927000 642.9113 1884.9907 1865.2175 110.7647 -213071.4672 18212.9416 0.0000 0.0000 34631.3858 -155723.2557 299.8066 -190354.6415 -155626.9965 299.4113 -27.0834 7.0687 561287.2247 5.9341 5.8817 PRESSURE: 8928000 -242.009 -208.354 214.658 -208.354 85.862 18.0711 214.66 18.072 -148.831 GPRESSURE: 8928000 -187.162 -222.283 205.65 -113.51 90.0191 17.9637 195.179 -5.67693 -112.886 PRESSAVG: 8928000 23.3064 2.64402 -6.76865 2.64406 -19.3806 0.219792 -6.76864 0.219755 12.962 GPRESSAVG: 8928000 22.9808 2.49873 -6.74561 2.46297 -19.2394 0.177804 -6.50129 0.285407 12.9819 TIMING: 8928000 CPU: 23480.6, 0.00259553/step Wall: 23480.6, 0.00259553/step, 0.77289 hours remaining, 211.324219 MB of memory in use. ENERGY: 8928000 685.8427 1813.9385 1841.7224 105.1637 -212944.8692 18128.0769 0.0000 0.0000 34791.7864 -155578.3385 301.1952 -190370.1250 -155474.6587 299.6565 -101.6592 -70.0097 563400.2500 5.6293 5.5745 LDB: ============= START OF LOAD BALANCING ============== 23484.7 LDB: ============== END OF LOAD BALANCING =============== 23484.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23484.7 LDB: ============= START OF LOAD BALANCING ============== 23485 LDB: Largest compute 5797 load 0.023466 is 19.5% of average load 0.120295 LDB: Average compute 0.001366 is 1.1% of average load 0.120295 LDB: TIME 23485 LOAD: AVG 0.120295 MAX 0.166727 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.09 MB LDB: TIME 23485 LOAD: AVG 0.120295 MAX 0.166727 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: TIME 23485 LOAD: AVG 0.120295 MAX 0.166727 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23485 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23485 PRESSURE: 8929000 -144.376 -177.433 0.835895 -177.434 -232.083 15.0609 0.835242 15.0615 183.496 GPRESSURE: 8929000 -88.8108 -163.361 -27.4921 -215.56 -135.348 53.0289 -8.09755 -43.1506 143.165 PRESSAVG: 8929000 3.42937 -27.4755 -15.9096 -27.4755 -42.7921 -33.8886 -15.9095 -33.8886 34.4331 GPRESSAVG: 8929000 3.74142 -27.0907 -15.9728 -27.7698 -42.7688 -33.8938 -16.0161 -33.8235 34.0304 TIMING: 8929000 CPU: 23483.2, 0.00261325/step Wall: 23483.2, 0.00261325/step, 0.777441 hours remaining, 210.429688 MB of memory in use. ENERGY: 8929000 630.8183 1791.6604 1825.4847 101.6179 -213006.5177 18172.7104 0.0000 0.0000 34583.3967 -155900.8294 299.3911 -190484.2261 -155798.5597 299.6878 -64.3208 -26.9980 562423.5584 -1.6432 -1.6657 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8930000 WRITING COORDINATES TO RESTART FILE AT STEP 8930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8930000 -48.5045 11.8876 -35.2421 11.8872 46.5676 1.47306 -35.2426 1.47156 39.3025 GPRESSURE: 8930000 -7.74259 -41.1124 85.9853 10.1906 85.405 -29.2946 -104.63 62.2306 61.0387 PRESSAVG: 8930000 -11.4959 -1.93268 -4.22398 -1.93266 -23.5688 -9.08911 -4.22393 -9.08908 29.5102 GPRESSAVG: 8930000 -11.5357 -1.87713 -4.2946 -2.21779 -23.2451 -8.89129 -4.49863 -9.10107 29.3764 TIMING: 8930000 CPU: 23485.8, 0.00260975/step Wall: 23485.8, 0.00260975/step, 0.775675 hours remaining, 210.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8930000 619.7189 1868.3588 1853.3326 116.0081 -213292.2462 18297.4441 0.0000 0.0000 34353.4027 -156183.9810 297.4000 -190537.3837 -156092.9303 298.6776 12.4552 46.2337 561229.2447 -1.8515 -1.8015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8930000 WRITING VELOCITIES TO RESTART FILE AT STEP 8930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8931000 87.8801 -13.5132 -141.215 -13.5143 280.437 -66.9019 -141.214 -66.9023 -77.9936 GPRESSURE: 8931000 119.805 89.9163 -163.81 -44.3862 287.223 -6.8698 -124.436 -89.9548 -14.3329 PRESSAVG: 8931000 16.2235 -21.843 1.92063 -21.843 -7.52154 -22.2746 1.9206 -22.2746 -5.02963 GPRESSAVG: 8931000 16.3117 -22.4448 1.68278 -21.05 -7.82365 -22.3059 2.11153 -22.4686 -4.69265 TIMING: 8931000 CPU: 23488.4, 0.00260762/step Wall: 23488.4, 0.00260762/step, 0.774317 hours remaining, 210.429688 MB of memory in use. ENERGY: 8931000 623.1949 1819.6196 1825.0671 95.5030 -213340.0620 18300.2248 0.0000 0.0000 34563.5913 -156112.8613 299.2197 -190676.4526 -156014.6423 297.3577 96.7744 130.8982 559173.4394 1.2241 1.2651 PRESSURE: 8932000 48.9669 56.7926 30.0285 56.7919 132.087 -197.271 30.0287 -197.271 77.7386 GPRESSURE: 8932000 68.3098 37.7128 36.2863 67.8551 190.947 -189.802 18.887 -262.082 108.12 PRESSAVG: 8932000 -10.6816 4.32449 3.22701 4.3245 -19.9061 19.2962 3.22699 19.2962 25.2657 GPRESSAVG: 8932000 -10.7911 4.65066 3.86299 4.07656 -19.8572 19.2806 3.19069 18.9039 25.3549 TIMING: 8932000 CPU: 23491, 0.00259789/step Wall: 23491, 0.00259789/step, 0.770707 hours remaining, 210.429688 MB of memory in use. ENERGY: 8932000 615.7121 1800.6113 1855.0305 99.5672 -213793.6070 18645.5854 0.0000 0.0000 34671.5433 -156105.5571 300.1542 -190777.1004 -156011.1433 298.1492 86.2640 122.4590 561990.0568 -1.7740 -1.7645 LDB: ============= START OF LOAD BALANCING ============== 23495.1 LDB: ============== END OF LOAD BALANCING =============== 23495.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23495.1 LDB: ============= START OF LOAD BALANCING ============== 23495.4 LDB: Largest compute 5798 load 0.023953 is 19.9% of average load 0.120349 LDB: Average compute 0.001365 is 1.1% of average load 0.120349 LDB: TIME 23495.4 LOAD: AVG 0.120349 MAX 0.166817 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.738 MB LDB: TIME 23495.4 LOAD: AVG 0.120349 MAX 0.166817 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: TIME 23495.4 LOAD: AVG 0.120349 MAX 0.166817 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23495.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23495.4 PRESSURE: 8933000 141.362 -17.6185 97.4815 -17.6174 36.6642 125.983 97.4827 125.983 -14.3653 GPRESSURE: 8933000 194.293 95.6198 135.187 -32.4807 20.2769 139.623 41.2288 177.695 47.9006 PRESSAVG: 8933000 10.5405 6.97757 2.01535 6.97752 -8.39599 14.2313 2.01532 14.2314 11.6358 GPRESSAVG: 8933000 10.5449 7.41311 1.25645 7.02021 -8.35087 13.9511 2.02051 14.4228 11.6913 TIMING: 8933000 CPU: 23493.6, 0.00260543/step Wall: 23493.6, 0.00260543/step, 0.772221 hours remaining, 211.179688 MB of memory in use. ENERGY: 8933000 608.3806 1894.5278 1827.6005 121.0570 -213201.4562 18276.6312 0.0000 0.0000 34231.9636 -156241.2956 296.3487 -190473.2591 -156151.0569 298.1313 54.5538 87.4900 561833.2211 4.5934 4.6284 PRESSURE: 8934000 -290.514 231.181 -100.023 231.181 -189.908 -26.0096 -100.022 -26.009 -304.511 GPRESSURE: 8934000 -222.854 222.005 -50.988 236.726 -198.85 14.9567 -54.1731 17.7633 -252.618 PRESSAVG: 8934000 -19.6301 13.1353 6.82227 13.1353 -8.98355 12.2353 6.82223 12.2353 25.0439 GPRESSAVG: 8934000 -19.6486 13.1026 7.49676 12.9618 -9.15595 12.3627 6.94166 12.2092 25.1454 TIMING: 8934000 CPU: 23496.2, 0.00259159/step Wall: 23496.2, 0.00259159/step, 0.767399 hours remaining, 211.507812 MB of memory in use. ENERGY: 8934000 629.3609 1908.9380 1841.0449 116.7682 -212777.1056 17757.1681 0.0000 0.0000 34362.2869 -156161.5385 297.4770 -190523.8254 -156067.4910 298.1179 -261.6441 -224.7740 561650.4837 -1.1899 -1.2197 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8935000 WRITING COORDINATES TO RESTART FILE AT STEP 8935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8935000 -65.9764 102.99 -10.9418 102.99 -175.122 -43.5975 -10.9413 -43.5965 66.8628 GPRESSURE: 8935000 -48.3184 76.225 -16.259 49.0486 -159.226 -75.881 -55.4141 -19.0403 130.872 PRESSAVG: 8935000 0.828483 7.43736 12.1203 7.43735 7.31985 -14.6454 12.1203 -14.6454 5.15228 GPRESSAVG: 8935000 1.15469 7.61062 12.1145 7.62423 7.36032 -14.8599 11.7212 -14.3959 5.09842 TIMING: 8935000 CPU: 23498.9, 0.00265999/step Wall: 23498.9, 0.00265999/step, 0.786915 hours remaining, 211.578125 MB of memory in use. ENERGY: 8935000 627.9336 1874.4624 1840.7598 111.5225 -213242.0467 18130.8162 0.0000 0.0000 34474.4210 -156182.1312 298.4477 -190656.5522 -156087.3168 298.8152 -58.0786 -25.5573 561179.7047 4.4335 4.5378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8935000 PRESSURE: 8936000 -8.70663 48.5714 75.3104 48.5707 -49.8669 -71.8151 75.3102 -71.8165 -30.9076 GPRESSURE: 8936000 13.0597 75.5652 138.253 35.7415 6.09297 -62.1823 79.4656 -2.5039 -10.2387 PRESSAVG: 8936000 20.5286 4.09855 -8.62434 4.09854 -32.0325 9.42967 -8.62433 9.4297 -0.87271 GPRESSAVG: 8936000 20.6415 3.90176 -8.91052 3.64085 -31.934 9.20645 -8.48329 9.40278 -0.883278 TIMING: 8936000 CPU: 23501.5, 0.00260046/step Wall: 23501.5, 0.00260047/step, 0.768582 hours remaining, 211.578125 MB of memory in use. ENERGY: 8936000 644.2205 1923.0084 1847.8311 115.4167 -213536.1955 18245.8086 0.0000 0.0000 34376.7413 -156383.1689 297.6021 -190759.9101 -156280.5619 297.6725 -29.8271 2.9713 561005.9970 -4.1255 -4.0586 LDB: ============= START OF LOAD BALANCING ============== 23505.6 LDB: ============== END OF LOAD BALANCING =============== 23505.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23505.6 LDB: ============= START OF LOAD BALANCING ============== 23505.9 LDB: Largest compute 5797 load 0.022351 is 18.6% of average load 0.120250 LDB: Average compute 0.001366 is 1.1% of average load 0.120250 LDB: TIME 23505.9 LOAD: AVG 0.12025 MAX 0.166064 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.508 MB LDB: TIME 23505.9 LOAD: AVG 0.12025 MAX 0.166064 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: TIME 23505.9 LOAD: AVG 0.12025 MAX 0.166064 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: ============== END OF LOAD BALANCING =============== 23505.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23505.9 PRESSURE: 8937000 73.5761 46.016 237.698 46.0149 -124.189 -5.06887 237.699 -5.0691 -35.2557 GPRESSURE: 8937000 85.9047 140.187 232.25 -96.498 -61.8622 -17.2739 208.504 7.68112 -6.83431 PRESSAVG: 8937000 -18.1714 -0.186617 0.606651 -0.186575 12.6288 -25.0546 0.60669 -25.0546 20.6631 GPRESSAVG: 8937000 -18.4693 0.262573 0.951279 0.126249 12.7381 -25.1099 0.573979 -25.052 20.9563 TIMING: 8937000 CPU: 23504.1, 0.00261924/step Wall: 23504.1, 0.00261924/step, 0.773402 hours remaining, 210.226562 MB of memory in use. ENERGY: 8937000 659.4416 1879.8973 1871.9838 108.6644 -213176.7907 18205.4542 0.0000 0.0000 34536.7184 -155914.6310 298.9870 -190451.3494 -155819.5574 298.5842 -28.6229 5.7361 561670.1076 5.0402 5.0750 PRESSURE: 8938000 88.5533 57.277 128.523 57.2779 69.1806 -64.4742 128.523 -64.4745 -12.2465 GPRESSURE: 8938000 119.227 -14.0495 104.911 -23.45 112.254 -79.0091 79.2484 -87.4681 22.2424 PRESSAVG: 8938000 23.4484 -3.59734 -12.8286 -3.59736 3.90385 -0.824607 -12.8286 -0.824617 -5.43233 GPRESSAVG: 8938000 23.567 -3.82861 -12.9365 -3.53638 3.75179 -0.822239 -12.8134 -1.11573 -5.4423 TIMING: 8938000 CPU: 23506.7, 0.0026083/step Wall: 23506.7, 0.0026083/step, 0.769449 hours remaining, 210.226562 MB of memory in use. ENERGY: 8938000 622.0221 1845.8344 1881.8584 98.0665 -213281.4423 18260.9938 0.0000 0.0000 34557.8638 -156014.8034 299.1701 -190572.6672 -155921.0256 299.0234 48.4958 84.5742 561024.8150 7.3066 7.2922 PRESSURE: 8939000 14.0588 208.391 138.757 208.39 226.397 24.9342 138.758 24.934 26.6609 GPRESSURE: 8939000 42.4672 91.3092 146.407 185.03 265.868 -26.8295 115.521 104.359 58.4175 PRESSAVG: 8939000 -17.0423 0.469722 -6.82998 0.469692 31.8968 -8.25267 -6.83 -8.25269 -37.4623 GPRESSAVG: 8939000 -17.1809 0.466191 -7.02097 0.429221 31.976 -8.13557 -6.61413 -8.32037 -37.3402 TIMING: 8939000 CPU: 23509.3, 0.00259562/step Wall: 23509.3, 0.00259562/step, 0.764985 hours remaining, 210.226562 MB of memory in use. ENERGY: 8939000 601.4820 1928.3512 1822.3962 108.3359 -213138.6253 18237.6458 0.0000 0.0000 34544.0525 -155896.3617 299.0505 -190440.4142 -155795.3476 298.8488 89.0387 122.2510 561809.8514 -7.5360 -7.5150 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8940000 WRITING COORDINATES TO RESTART FILE AT STEP 8940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8940000 -4.98425 13.3296 105.53 13.3293 267.325 -129.542 105.53 -129.543 41.1454 GPRESSURE: 8940000 55.1005 32.1848 108.432 0.0800614 290.263 -75.818 101.477 -151.146 81.2554 PRESSAVG: 8940000 -10.2409 -2.0178 -2.893 -2.01776 -21.9432 4.82122 -2.89297 4.82123 -0.406492 GPRESSAVG: 8940000 -10.2177 -1.88627 -2.35801 -1.92395 -21.5775 5.00939 -3.41685 4.6481 -0.669925 TIMING: 8940000 CPU: 23511.9, 0.00261262/step Wall: 23511.9, 0.00261262/step, 0.769272 hours remaining, 210.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8940000 604.1250 1908.6229 1827.8373 116.0564 -212790.2350 18237.0363 0.0000 0.0000 34320.2469 -155776.3102 297.1130 -190096.5571 -155688.6754 298.9818 101.1621 142.2063 561798.7587 -10.8635 -10.8217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8940000 LDB: ============= START OF LOAD BALANCING ============== 23516 LDB: ============== END OF LOAD BALANCING =============== 23516 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23516 LDB: ============= START OF LOAD BALANCING ============== 23516.3 LDB: Largest compute 5808 load 0.023733 is 19.7% of average load 0.120296 LDB: Average compute 0.001360 is 1.1% of average load 0.120296 LDB: TIME 23516.3 LOAD: AVG 0.120296 MAX 0.169781 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.25 MB LDB: TIME 23516.3 LOAD: AVG 0.120296 MAX 0.169781 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: TIME 23516.3 LOAD: AVG 0.120296 MAX 0.169781 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: ============== END OF LOAD BALANCING =============== 23516.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23516.3 PRESSURE: 8941000 -158.192 132.184 -55.2517 132.186 -198.082 -143.141 -55.2517 -143.141 -145.146 GPRESSURE: 8941000 -129.92 53.9401 -107.221 170.499 -179.944 -102.516 40.2564 -238.249 -90.5278 PRESSAVG: 8941000 38.3494 16.8519 6.50252 16.8519 -10.77 -3.81385 6.50251 -3.81386 -10.45 GPRESSAVG: 8941000 38.345 16.7111 6.04158 16.7679 -10.9198 -4.00437 7.25664 -3.47505 -10.2977 TIMING: 8941000 CPU: 23514.5, 0.00261003/step Wall: 23514.5, 0.00261003/step, 0.767784 hours remaining, 211.535156 MB of memory in use. ENERGY: 8941000 639.6289 1860.0685 1828.4371 106.6958 -212482.6897 17914.7512 0.0000 0.0000 34663.4978 -155469.6104 300.0846 -190133.1082 -155376.6257 299.7171 -167.1398 -133.4641 562778.5984 5.7098 5.7092 PRESSURE: 8942000 -246.687 12.4908 -157.414 12.4915 -263.249 107.031 -157.413 107.034 -321.402 GPRESSURE: 8942000 -201.864 90.1907 -206.3 -62.8106 -219.532 70.8204 -117.879 66.0399 -318.939 PRESSAVG: 8942000 -3.50513 -17.2523 -0.837454 -17.2523 -10.2383 -2.5082 -0.837455 -2.50823 24.7287 GPRESSAVG: 8942000 -3.56529 -17.0638 -0.758736 -17.5408 -9.87306 -3.18793 -0.979558 -2.10514 24.4535 TIMING: 8942000 CPU: 23517.1, 0.00258517/step Wall: 23517.1, 0.00258517/step, 0.759754 hours remaining, 211.738281 MB of memory in use. ENERGY: 8942000 634.5648 1858.9131 1841.9187 115.6351 -212028.9926 17539.8072 0.0000 0.0000 34386.8502 -155651.3036 297.6896 -190038.1538 -155552.9166 299.6948 -277.1125 -246.7783 561833.8364 3.6617 3.6717 PRESSURE: 8943000 -310.804 37.2218 96.8012 37.2211 -374.147 -2.70594 96.8008 -2.70523 -340.054 GPRESSURE: 8943000 -270.731 37.1556 77.3124 28.446 -358.709 -53.2421 103.003 20.4159 -291.892 PRESSAVG: 8943000 19.3042 3.4742 -0.954859 3.4742 -23.4192 26.8949 -0.954875 26.895 22.387 GPRESSAVG: 8943000 19.4079 3.29338 -0.796488 3.78205 -23.5868 27.4104 -1.24375 26.559 22.6247 TIMING: 8943000 CPU: 23519.7, 0.00259518/step Wall: 23519.7, 0.00259518/step, 0.761974 hours remaining, 211.738281 MB of memory in use. ENERGY: 8943000 606.0052 1871.8920 1834.4505 98.5520 -211914.6043 17379.3692 0.0000 0.0000 34413.3985 -155710.9369 297.9194 -190124.3354 -155624.8229 299.1895 -341.6684 -307.1107 561763.4170 6.0907 6.1486 PRESSURE: 8944000 165.467 -13.7946 -15.3342 -13.7946 0.733076 14.8045 -15.3348 14.8037 45.0934 GPRESSURE: 8944000 205.477 4.65657 -83.2313 -78.6402 22.4763 48.805 71.8402 -18.8451 91.3833 PRESSAVG: 8944000 -20.3658 -17.5055 22.2144 -17.5055 -18.3021 30.0528 22.2143 30.0527 42.0502 GPRESSAVG: 8944000 -20.3808 -17.3731 21.9178 -18.0558 -18.3028 29.8779 22.2479 29.9877 42.1227 TIMING: 8944000 CPU: 23522.3, 0.00259464/step Wall: 23522.3, 0.00259464/step, 0.761094 hours remaining, 211.738281 MB of memory in use. ENERGY: 8944000 656.8396 1850.8889 1861.2895 122.4968 -213028.1998 18256.6582 0.0000 0.0000 34692.5391 -155587.4877 300.3360 -190280.0268 -155498.7368 299.0682 70.4311 106.4454 561056.8447 1.1274 1.1464 LDB: ============= START OF LOAD BALANCING ============== 23526.4 LDB: ============== END OF LOAD BALANCING =============== 23526.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23526.4 LDB: ============= START OF LOAD BALANCING ============== 23526.7 LDB: Largest compute 5798 load 0.023709 is 19.7% of average load 0.120405 LDB: Average compute 0.001362 is 1.1% of average load 0.120405 LDB: TIME 23526.7 LOAD: AVG 0.120405 MAX 0.16802 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 23526.7 LOAD: AVG 0.120405 MAX 0.16802 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.477 MB LDB: TIME 23526.7 LOAD: AVG 0.120405 MAX 0.16802 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.477 MB LDB: ============== END OF LOAD BALANCING =============== 23526.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23526.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8945000 WRITING COORDINATES TO RESTART FILE AT STEP 8945000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8945000 -40.4607 -71.8645 -126.26 -71.8638 -51.9956 1.57605 -126.261 1.5762 -47.5598 GPRESSURE: 8945000 -21.5469 -121.091 -80.9031 -51.1011 -31.9777 40.2448 -208.096 50.0717 27.8999 PRESSAVG: 8945000 3.57914 4.73661 8.49064 4.73664 -30.572 -2.5377 8.49063 -2.53768 13.728 GPRESSAVG: 8945000 3.13674 4.3831 8.4076 5.13641 -30.31 -2.52079 8.88185 -2.15672 13.8022 TIMING: 8945000 CPU: 23524.9, 0.00261866/step Wall: 23524.9, 0.00261866/step, 0.767412 hours remaining, 210.695312 MB of memory in use. ENERGY: 8945000 662.5536 1884.9377 1840.5984 109.1008 -212670.1640 18063.3434 0.0000 0.0000 34412.9064 -155696.7237 297.9152 -190109.6302 -155607.4402 299.7037 -46.6720 -8.5416 561523.6744 -4.4216 -4.4570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8945000 WRITING VELOCITIES TO RESTART FILE AT STEP 8945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8946000 72.8911 103.4 -49.3457 103.401 85.4644 -56.4616 -49.3448 -56.4609 114.665 GPRESSURE: 8946000 69.0545 148.034 -36.5531 64.4378 160.498 6.33088 -35.4585 -60.5359 125.938 PRESSAVG: 8946000 -4.56345 10.9825 -27.5166 10.9825 -1.77581 -11.534 -27.5166 -11.534 7.72709 GPRESSAVG: 8946000 -4.33554 10.6426 -27.0531 10.9678 -1.92094 -11.044 -27.9959 -11.4541 7.61709 TIMING: 8946000 CPU: 23527.5, 0.00260418/step Wall: 23527.5, 0.00260418/step, 0.762447 hours remaining, 210.820312 MB of memory in use. ENERGY: 8946000 599.3409 1837.1089 1863.6121 93.1435 -212988.2795 18286.2025 0.0000 0.0000 34520.5024 -155788.3692 298.8466 -190308.8717 -155696.3068 298.8036 91.0067 118.4967 561856.7027 0.4626 0.4535 PRESSURE: 8947000 -61.0908 58.7612 -13.665 58.7612 -309.736 137.457 -13.665 137.457 47.4585 GPRESSURE: 8947000 18.5834 57.4819 -50.45 24.254 -298.04 141.943 -64.2608 94.712 51.9959 PRESSAVG: 8947000 -0.029903 -21.8438 8.64494 -21.8438 -4.19345 -10.2707 8.64494 -10.2706 15.6308 GPRESSAVG: 8947000 0.136656 -21.5664 8.42567 -22.1452 -4.33446 -10.0913 8.22915 -10.7826 15.5148 TIMING: 8947000 CPU: 23530.1, 0.00260225/step Wall: 23530.1, 0.00260225/step, 0.761158 hours remaining, 210.890625 MB of memory in use. ENERGY: 8947000 630.2106 1879.0669 1859.6500 90.0406 -212380.9726 17987.8385 0.0000 0.0000 34450.8550 -155483.3110 298.2437 -189934.1660 -155391.9592 299.2142 -107.7893 -75.8203 563523.7150 3.8025 3.7723 PRESSURE: 8948000 -288.252 57.2177 -20.8166 57.2179 -13.0689 -46.3723 -20.8163 -46.3718 -141.16 GPRESSURE: 8948000 -259.381 111.122 41.7784 61.2513 48.0122 -39.3879 -83.1377 -104.189 -131.192 PRESSAVG: 8948000 28.6915 -10.1741 -11.2104 -10.1741 -15.923 -20.4572 -11.2104 -20.4572 5.02794 GPRESSAVG: 8948000 28.5553 -10.3892 -11.1812 -10.0994 -15.9126 -20.8025 -10.9378 -19.9494 4.85773 TIMING: 8948000 CPU: 23532.7, 0.00260802/step Wall: 23532.7, 0.00260802/step, 0.762121 hours remaining, 210.890625 MB of memory in use. ENERGY: 8948000 632.8749 1926.1759 1857.9176 120.3482 -212608.1099 18003.8201 0.0000 0.0000 34582.8223 -155484.1509 299.3861 -190066.9732 -155398.1731 299.9194 -147.4937 -114.1868 563051.5315 5.9321 5.8335 LDB: ============= START OF LOAD BALANCING ============== 23536.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23536.9 LDB: =============== DONE WITH MIGRATION ================ 23536.9 LDB: ============= START OF LOAD BALANCING ============== 23537.1 LDB: Largest compute 5798 load 0.022924 is 19.1% of average load 0.120297 LDB: Average compute 0.001364 is 1.1% of average load 0.120297 LDB: TIME 23537.1 LOAD: AVG 0.120297 MAX 0.167145 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 23537.1 LOAD: AVG 0.120297 MAX 0.167145 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 23537.1 LOAD: AVG 0.120297 MAX 0.167145 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: ============== END OF LOAD BALANCING =============== 23537.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23537.1 PRESSURE: 8949000 -33.9112 -7.75735 -81.063 -7.75638 152.27 190.887 -81.0622 190.887 -2.85294 GPRESSURE: 8949000 -11.9555 57.1454 -136.678 0.503702 141.345 131.021 8.12408 209.81 73.6527 PRESSAVG: 8949000 14.5176 -6.04509 11.2569 -6.04509 1.04395 -9.10257 11.2569 -9.10255 -33.6818 GPRESSAVG: 8949000 14.3355 -5.93703 11.1779 -6.03377 1.09291 -9.18488 11.2528 -9.18607 -33.4713 TIMING: 8949000 CPU: 23535.3, 0.00261533/step Wall: 23535.3, 0.00261533/step, 0.763531 hours remaining, 210.257812 MB of memory in use. ENERGY: 8949000 636.3084 1878.0688 1814.4763 109.6848 -212838.2349 18272.6843 0.0000 0.0000 34611.2084 -155515.8040 299.6319 -190127.0124 -155421.2109 299.6716 38.5019 67.6806 562123.6688 -6.0401 -6.0143 PRESSURE: 8950000 -22.0757 -149.816 -2.07177 -149.817 -258.294 16.5684 -2.07239 16.5683 -36.7996 GPRESSURE: 8950000 48.8094 -93.3401 9.35559 -197.383 -256.433 -14.3297 8.94636 31.3369 -0.887439 PRESSAVG: 8950000 -16.015 -26.8193 33.442 -26.8193 18.7591 5.64732 33.442 5.64731 1.34543 GPRESSAVG: 8950000 -16.0973 -26.6955 33.372 -26.4424 18.8178 5.79273 33.9947 5.45151 1.46048 TIMING: 8950000 CPU: 23537.9, 0.00260466/step Wall: 23537.9, 0.00260466/step, 0.759692 hours remaining, 210.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8950000 686.6813 1861.0668 1840.1436 107.1320 -212895.9377 18062.2182 0.0000 0.0000 34264.4792 -156074.2166 296.6302 -190338.6958 -155985.9418 298.9953 -105.7230 -69.5037 561138.1801 1.3632 1.3937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8950000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8950000 WRITING COORDINATES TO RESTART FILE AT STEP 8950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8951000 -4.67846 78.6306 44.3139 78.6309 121.602 76.2018 44.3132 76.2028 121.795 GPRESSURE: 8951000 -19.6552 119.069 84.144 0.85281 188.989 98.4971 -31.066 90.9078 165.296 PRESSAVG: 8951000 30.1324 9.1178 -9.07227 9.11778 -47.284 -9.36347 -9.07224 -9.36345 7.48539 GPRESSAVG: 8951000 30.1367 8.89859 -8.5951 9.10365 -47.2283 -9.47303 -9.64675 -9.106 7.47425 TIMING: 8951000 CPU: 23540.6, 0.00267406/step Wall: 23540.6, 0.00267406/step, 0.77919 hours remaining, 210.257812 MB of memory in use. ENERGY: 8951000 635.2407 1903.7834 1836.5437 105.7042 -213280.6744 18393.1635 0.0000 0.0000 34230.7845 -156175.4545 296.3385 -190406.2390 -156082.7184 298.3057 79.5727 111.5433 561661.1177 -3.2221 -3.2058 PRESSURE: 8952000 33.0581 -58.7685 84.5201 -58.7672 -107.606 101.825 84.5205 101.825 189.32 GPRESSURE: 8952000 49.6202 -85.5649 133.975 -75.0746 -1.00495 -13.2224 105.195 105.546 178.247 PRESSAVG: 8952000 -12.3804 41.3176 12.3834 41.3176 -5.13638 0.98809 12.3834 0.988093 -0.658686 GPRESSAVG: 8952000 -12.2375 41.1834 12.0175 41.1858 -5.13796 0.977994 12.8065 0.747361 -0.84757 TIMING: 8952000 CPU: 23543.2, 0.00259539/step Wall: 23543.2, 0.00259539/step, 0.755546 hours remaining, 210.257812 MB of memory in use. ENERGY: 8952000 661.8501 1867.4016 1807.8025 114.0994 -213515.9088 18383.4662 0.0000 0.0000 34518.7357 -156162.5533 298.8313 -190681.2890 -156062.6764 297.8813 38.2574 75.6206 561169.4185 -6.0585 -6.0743 LDB: ============= START OF LOAD BALANCING ============== 23547.3 LDB: ============== END OF LOAD BALANCING =============== 23547.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23547.3 LDB: ============= START OF LOAD BALANCING ============== 23547.6 LDB: Largest compute 5797 load 0.024989 is 20.8% of average load 0.120295 LDB: Average compute 0.001368 is 1.1% of average load 0.120295 LDB: TIME 23547.6 LOAD: AVG 0.120295 MAX 0.165257 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.312 MB LDB: TIME 23547.6 LOAD: AVG 0.120295 MAX 0.165257 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.512 MB LDB: TIME 23547.6 LOAD: AVG 0.120295 MAX 0.165257 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.512 MB LDB: ============== END OF LOAD BALANCING =============== 23547.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23547.6 PRESSURE: 8953000 58.538 -124.671 21.0487 -124.672 -224.511 -95.4003 21.0486 -95.4008 139.558 GPRESSURE: 8953000 60.6812 -189.752 66.6558 -137.547 -171.498 -160.151 38.2984 -37.2504 179.153 PRESSAVG: 8953000 -14.2008 9.76842 23.6153 9.76843 -0.257556 28.4906 23.6153 28.4905 0.385156 GPRESSAVG: 8953000 -14.1817 9.93429 23.7743 9.46902 -0.0998582 28.322 23.3952 28.4692 0.578885 TIMING: 8953000 CPU: 23545.8, 0.0026102/step Wall: 23545.8, 0.0026102/step, 0.759134 hours remaining, 211.734375 MB of memory in use. ENERGY: 8953000 635.2232 1907.9093 1810.6993 114.6111 -212618.7232 18060.9564 0.0000 0.0000 34721.5456 -155367.7782 300.5871 -190089.3238 -155274.8272 299.2712 -8.8049 22.7788 561461.7129 -4.6911 -4.5676 PRESSURE: 8954000 -124.018 150.541 26.7265 150.541 179.878 -77.997 26.7265 -77.9979 -114.255 GPRESSURE: 8954000 -82.9356 109.78 23.8147 166.476 202.547 -135.38 -6.21948 -75.0051 -76.9368 PRESSAVG: 8954000 29.7795 -16.223 -26.264 -16.2229 -2.68947 9.94506 -26.264 9.94503 -16.6728 GPRESSAVG: 8954000 30.0564 -16.342 -26.6439 -16.3087 -2.82661 10.2121 -25.9805 9.97902 -16.6511 TIMING: 8954000 CPU: 23548.4, 0.0025972/step Wall: 23548.4, 0.0025972/step, 0.754629 hours remaining, 211.804688 MB of memory in use. ENERGY: 8954000 653.9929 1879.5562 1847.3598 97.1368 -212566.5448 17967.5038 0.0000 0.0000 34641.1860 -155479.8093 299.8914 -190120.9953 -155383.3468 300.5405 -19.4650 14.2248 562262.8198 3.4724 3.5262 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8955000 WRITING COORDINATES TO RESTART FILE AT STEP 8955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8955000 -5.9128 3.22877 -18.0118 3.22823 119.225 31.4315 -18.0113 31.4337 -112.67 GPRESSURE: 8955000 27.1998 -18.8913 44.3024 -57.4576 96.377 -27.8376 -34.2556 42.0458 -12.1134 PRESSAVG: 8955000 -6.56097 -42.9741 -32.4068 -42.9741 -25.1744 27.7176 -32.4069 27.7176 37.5512 GPRESSAVG: 8955000 -6.48406 -42.9996 -32.1022 -42.4271 -24.9566 27.357 -32.7218 27.2334 37.1277 TIMING: 8955000 CPU: 23551, 0.00261569/step Wall: 23551, 0.00261569/step, 0.759276 hours remaining, 211.804688 MB of memory in use. ENERGY: 8955000 598.5457 1869.0759 1874.8670 106.6894 -212763.2623 18069.7482 0.0000 0.0000 34651.8921 -155592.4439 299.9841 -190244.3360 -155498.8877 299.9435 0.2141 37.1545 562175.9171 1.9386 1.8957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8955000 PRESSURE: 8956000 -54.6736 71.9152 93.32 71.9152 -80.1455 -0.290228 93.3207 -0.290532 -119.271 GPRESSURE: 8956000 -46.5619 70.5274 51.5388 66.3241 -30.4328 63.4391 93.5986 10.4357 -78.4789 PRESSAVG: 8956000 36.3567 24.1842 -2.83616 24.1841 -27.2121 16.3557 -2.83617 16.3557 -12.1682 GPRESSAVG: 8956000 36.0784 24.0881 -2.8284 23.8992 -27.1092 16.8193 -2.51037 16.5433 -12.1614 TIMING: 8956000 CPU: 23553.6, 0.00259405/step Wall: 23553.6, 0.00259405/step, 0.752274 hours remaining, 211.804688 MB of memory in use. ENERGY: 8956000 647.1017 1974.5644 1853.2644 109.6412 -212865.5303 18132.4414 0.0000 0.0000 34554.3035 -155594.2136 299.1393 -190148.5171 -155502.1123 299.4193 -84.6966 -51.8245 561862.7989 -1.0079 -1.0641 LDB: ============= START OF LOAD BALANCING ============== 23557.8 LDB: ============== END OF LOAD BALANCING =============== 23557.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23557.8 LDB: ============= START OF LOAD BALANCING ============== 23558 LDB: Largest compute 5798 load 0.024592 is 20.4% of average load 0.120386 LDB: Average compute 0.001362 is 1.1% of average load 0.120386 LDB: TIME 23558 LOAD: AVG 0.120386 MAX 0.166986 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 23558 LOAD: AVG 0.120386 MAX 0.166986 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 23558 LOAD: AVG 0.120386 MAX 0.166986 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23558 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23558 PRESSURE: 8957000 -29.1235 21.5874 -18.5913 21.5865 159.27 -118.042 -18.5914 -118.044 -123.472 GPRESSURE: 8957000 12.4394 44.1429 -20.8041 44.9243 189.878 -191.757 19.8455 -95.8806 -88.6554 PRESSAVG: 8957000 0.0260213 15.4909 1.42895 15.4909 4.92116 4.80748 1.42894 4.80745 3.37231 GPRESSAVG: 8957000 0.0967597 15.3093 1.46763 15.8009 4.61227 4.38662 1.6946 5.32716 3.59677 TIMING: 8957000 CPU: 23556.2, 0.00261424/step Wall: 23556.2, 0.00261424/step, 0.757404 hours remaining, 211.078125 MB of memory in use. ENERGY: 8957000 657.9932 1901.1204 1850.0729 110.5682 -212852.7259 18151.2100 0.0000 0.0000 34523.5582 -155658.2030 298.8731 -190181.7612 -155562.3108 299.0566 2.2248 37.8873 561848.9014 2.7732 2.7686 PRESSURE: 8958000 -12.4199 256.541 -28.1412 256.542 -0.413414 -121.894 -28.1411 -121.894 -44.4231 GPRESSURE: 8958000 70.1236 234.932 -65.1208 216.653 0.011643 -94.5394 8.95841 -82.7974 -36.7776 PRESSAVG: 8958000 1.72253 23.9695 -16.9331 23.9695 20.3521 15.9443 -16.9331 15.9443 -8.79802 GPRESSAVG: 8958000 1.87678 24.4624 -16.8561 24.0821 20.4079 15.9907 -17.2622 15.4365 -8.96872 TIMING: 8958000 CPU: 23558.8, 0.00260035/step Wall: 23558.8, 0.00260035/step, 0.752656 hours remaining, 211.218750 MB of memory in use. ENERGY: 8958000 638.0199 1949.8883 1844.0412 114.8564 -212685.8861 18057.1560 0.0000 0.0000 34730.1765 -155351.7477 300.6618 -190081.9243 -155260.5504 299.8734 -19.0854 11.1192 562335.9844 4.4255 4.4386 PRESSURE: 8959000 -259.121 47.3996 6.84684 47.4003 -20.7457 -94.3008 6.84778 -94.301 -140.244 GPRESSURE: 8959000 -228.556 70.8148 83.3299 12.1126 -28.6237 -215.016 27.2353 -103.951 -67.9804 PRESSAVG: 8959000 21.1524 0.296882 2.11044 0.296903 -3.79326 -11.4258 2.11046 -11.4258 1.52397 GPRESSAVG: 8959000 21.1979 0.250577 1.91812 0.0535816 -3.7953 -11.504 1.94848 -11.1569 1.68834 TIMING: 8959000 CPU: 23561.4, 0.00260604/step Wall: 23561.4, 0.00260604/step, 0.753579 hours remaining, 211.218750 MB of memory in use. ENERGY: 8959000 646.5391 1865.9318 1847.5172 106.4209 -212678.5926 17868.8334 0.0000 0.0000 34272.8464 -156070.5039 296.7027 -190343.3502 -155974.3076 299.4626 -140.0369 -108.3868 563257.8420 6.2944 6.3637 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8960000 WRITING COORDINATES TO RESTART FILE AT STEP 8960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8960000 42.4829 -28.1232 13.4997 -28.1225 41.665 46.6237 13.4992 46.6241 -75.6428 GPRESSURE: 8960000 38.3009 31.3647 47.9828 -138.062 101.152 74.5889 81.8063 36.0106 -43.0764 PRESSAVG: 8960000 0.415126 -28.1507 -21.5612 -28.1507 20.9431 16.9398 -21.5612 16.9399 -23.7499 GPRESSAVG: 8960000 0.628067 -27.8706 -21.6468 -28.1759 20.9353 17.4778 -20.968 16.5041 -24.0482 TIMING: 8960000 CPU: 23564, 0.00260732/step Wall: 23564, 0.00260732/step, 0.753226 hours remaining, 211.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8960000 638.3897 1899.4832 1861.6288 85.2647 -212843.9706 18132.8418 0.0000 0.0000 34437.1406 -155789.2219 298.1250 -190226.3624 -155697.1938 298.5143 2.8350 32.1256 561265.7255 -0.7972 -0.8283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8960000 LDB: ============= START OF LOAD BALANCING ============== 23568.2 LDB: ============== END OF LOAD BALANCING =============== 23568.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23568.2 LDB: ============= START OF LOAD BALANCING ============== 23568.5 LDB: Largest compute 5798 load 0.023799 is 19.8% of average load 0.120360 LDB: Average compute 0.001366 is 1.1% of average load 0.120360 LDB: TIME 23568.5 LOAD: AVG 0.12036 MAX 0.167706 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.074 MB LDB: TIME 23568.5 LOAD: AVG 0.12036 MAX 0.167706 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: TIME 23568.5 LOAD: AVG 0.12036 MAX 0.167706 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23568.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23568.5 PRESSURE: 8961000 42.6008 -70.0036 73.7815 -70.0049 -342.922 -106.888 73.783 -106.888 -260.827 GPRESSURE: 8961000 70.4876 -44.9052 68.7379 -54.5875 -312.35 -96.1103 71.7143 -118.85 -226.626 PRESSAVG: 8961000 -23.488 9.04711 -7.60322 9.04714 0.842474 6.54935 -7.60321 6.54934 9.39951 GPRESSAVG: 8961000 -23.5506 8.85708 -7.53315 8.9545 0.867912 5.75362 -8.50301 7.00354 9.32897 TIMING: 8961000 CPU: 23566.7, 0.00260978/step Wall: 23566.7, 0.00260978/step, 0.753211 hours remaining, 210.820312 MB of memory in use. ENERGY: 8961000 619.4103 1855.8579 1848.9846 113.8190 -212490.7874 17835.4749 0.0000 0.0000 34402.2110 -155815.0295 297.8226 -190217.2405 -155721.3734 299.3071 -187.0495 -156.1627 564245.6701 -4.4153 -4.4512 PRESSURE: 8962000 -61.6744 -190.759 188.214 -190.76 59.2299 10.6449 188.214 10.6468 41.8793 GPRESSURE: 8962000 -45.1831 -125.945 173.433 -138.763 116.645 66.8607 120.877 -77.7054 66.2359 PRESSAVG: 8962000 14.7156 19.6475 -20.0016 19.6475 -20.8479 -4.33211 -20.0016 -4.33213 -7.35236 GPRESSAVG: 8962000 15.01 19.9164 -19.9443 19.3184 -21.0821 -3.91377 -19.7643 -4.46517 -7.2693 TIMING: 8962000 CPU: 23569.2, 0.00259017/step Wall: 23569.2, 0.00259017/step, 0.746832 hours remaining, 210.890625 MB of memory in use. ENERGY: 8962000 631.0175 1833.0658 1838.0718 102.9090 -213174.0258 18351.9106 0.0000 0.0000 34365.0486 -156052.0025 297.5009 -190417.0511 -155952.3882 298.6921 13.1450 45.8991 561309.2561 -4.4949 -4.4472 PRESSURE: 8963000 -143.236 -46.7223 112.832 -46.7211 -290.206 -77.7249 112.833 -77.7251 115.507 GPRESSURE: 8963000 -87.1075 -26.5064 96.5026 -37.5491 -280.389 -86.9974 98.9282 -127.311 150.821 PRESSAVG: 8963000 1.48375 -7.21739 -41.0305 -7.21738 7.29769 32.8172 -41.0305 32.8172 -6.35909 GPRESSAVG: 8963000 1.47048 -7.70759 -40.4358 -6.83362 7.14762 32.7528 -41.1213 32.4163 -6.1128 TIMING: 8963000 CPU: 23571.9, 0.00260195/step Wall: 23571.9, 0.00260195/step, 0.749505 hours remaining, 210.890625 MB of memory in use. ENERGY: 8963000 614.9740 1843.8826 1845.0313 104.3632 -212826.4139 18114.7076 0.0000 0.0000 34557.9370 -155745.5182 299.1707 -190303.4552 -155652.1139 298.2994 -105.9785 -72.2252 562590.2669 0.8075 0.8351 PRESSURE: 8964000 -330.926 -75.6302 101.669 -75.6302 -172.736 102.665 101.669 102.667 -6.42569 GPRESSURE: 8964000 -284.03 -105.246 107.463 -44.626 -164.827 129.226 -52.1676 36.3565 43.6535 PRESSAVG: 8964000 -12.638 -14.2432 12.4944 -14.2432 7.55321 4.23917 12.4944 4.2392 5.51691 GPRESSAVG: 8964000 -12.4204 -14.4137 12.3576 -14.0445 7.63465 4.30828 12.3214 4.51721 5.17865 TIMING: 8964000 CPU: 23574.5, 0.00261257/step Wall: 23574.5, 0.00261257/step, 0.751841 hours remaining, 210.890625 MB of memory in use. ENERGY: 8964000 646.6210 1893.9340 1838.2950 110.9524 -212994.8666 18114.2889 0.0000 0.0000 34339.4703 -156051.3050 297.2794 -190390.7753 -155959.8441 298.3214 -170.0291 -135.0679 562288.3386 0.1440 0.1310 LDB: ============= START OF LOAD BALANCING ============== 23578.6 LDB: ============== END OF LOAD BALANCING =============== 23578.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23578.6 LDB: ============= START OF LOAD BALANCING ============== 23578.9 LDB: Largest compute 5798 load 0.023303 is 19.4% of average load 0.120322 LDB: Average compute 0.001367 is 1.1% of average load 0.120322 LDB: TIME 23578.9 LOAD: AVG 0.120322 MAX 0.166979 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.852 MB LDB: TIME 23578.9 LOAD: AVG 0.120322 MAX 0.166979 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.852 MB LDB: TIME 23578.9 LOAD: AVG 0.120322 MAX 0.166979 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.852 MB LDB: ============== END OF LOAD BALANCING =============== 23578.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23578.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8965000 WRITING COORDINATES TO RESTART FILE AT STEP 8965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8965000 253.813 65.3963 -33.0553 65.3973 54.2724 8.92174 -33.0539 8.92183 170.927 GPRESSURE: 8965000 265.781 41.4883 -39.6312 53.4718 121.114 -5.58777 46.2568 -11.5061 189.443 PRESSAVG: 8965000 14.5465 -22.0406 -8.85246 -22.0406 12.8059 30.5731 -8.85242 30.5732 -22.5648 GPRESSAVG: 8965000 14.9525 -21.9468 -8.93853 -22.3584 12.806 30.255 -8.29415 30.3728 -22.5241 TIMING: 8965000 CPU: 23577.2, 0.00271391/step Wall: 23577.2, 0.00271391/step, 0.780249 hours remaining, 211.460938 MB of memory in use. ENERGY: 8965000 618.8556 1809.4218 1863.6556 109.4615 -213472.9507 18411.6861 0.0000 0.0000 34520.8597 -156139.0103 298.8497 -190659.8700 -156055.0011 298.2959 159.6709 192.1129 560524.3024 1.5958 1.7448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8965000 PRESSURE: 8966000 4.16053 66.6221 20.3059 66.6216 -210.855 -71.1313 20.3058 -71.131 -244.698 GPRESSURE: 8966000 43.677 119.65 109.65 34.7278 -193.491 -12.6287 -20.1098 -12.6708 -192.475 PRESSAVG: 8966000 9.82135 25.8484 -28.2243 25.8484 -21.0276 -20.2382 -28.2243 -20.2383 15.6644 GPRESSAVG: 8966000 9.91343 25.4529 -28.1396 25.9625 -21.2781 -20.1985 -28.6499 -20.3502 15.906 TIMING: 8966000 CPU: 23579.8, 0.00260432/step Wall: 23579.8, 0.00260432/step, 0.74802 hours remaining, 211.460938 MB of memory in use. ENERGY: 8966000 625.1599 1851.4735 1830.4619 118.0820 -212877.2813 18115.3754 0.0000 0.0000 34302.6717 -156034.0569 296.9609 -190336.7286 -155941.1495 298.4189 -150.4641 -114.0964 563095.4353 1.4861 1.5138 PRESSURE: 8967000 -269.238 -54.3586 -168.897 -54.3598 -269.062 10.345 -168.898 10.3447 12.1036 GPRESSURE: 8967000 -214.031 -119.437 -159.332 -52.0976 -287.994 52.0866 -114.354 23.0917 69.5484 PRESSAVG: 8967000 3.00491 2.80935 -1.41584 2.80933 2.81792 8.10042 -1.41585 8.10043 -2.77783 GPRESSAVG: 8967000 2.68763 3.23492 -1.15019 2.76718 2.93992 8.09081 -1.22302 8.29101 -2.77458 TIMING: 8967000 CPU: 23582.4, 0.00260691/step Wall: 23582.4, 0.00260691/step, 0.748037 hours remaining, 211.460938 MB of memory in use. ENERGY: 8967000 643.6025 1887.3300 1832.8906 102.1810 -212346.6698 17734.7533 0.0000 0.0000 34598.5148 -155547.3975 299.5220 -190145.9123 -155458.2836 298.8627 -175.3986 -144.1588 561727.5303 1.0150 0.9510 PRESSURE: 8968000 -383.738 -137.242 -85.2413 -137.241 -94.619 90.1123 -85.2429 90.1114 192.994 GPRESSURE: 8968000 -319.075 -125.835 -55.2491 -146.203 -103.128 13.6848 -5.39929 34.649 230.168 PRESSAVG: 8968000 -25.1324 12.2743 -6.15509 12.2742 48.9092 34.5118 -6.15506 34.5118 -7.51579 GPRESSAVG: 8968000 -25.1171 11.9875 -6.24185 12.5122 48.8349 34.4639 -6.43699 34.6916 -7.82922 TIMING: 8968000 CPU: 23585, 0.00260407/step Wall: 23585, 0.00260407/step, 0.746501 hours remaining, 211.460938 MB of memory in use. ENERGY: 8968000 662.7146 1926.8654 1840.7032 107.2726 -212843.7037 18028.1552 0.0000 0.0000 34638.3306 -155639.6620 299.8667 -190277.9926 -155539.7108 299.5034 -95.1208 -64.0113 563103.5126 5.4203 5.2962 LDB: ============= START OF LOAD BALANCING ============== 23589.1 LDB: ============== END OF LOAD BALANCING =============== 23589.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23589.1 LDB: ============= START OF LOAD BALANCING ============== 23589.4 LDB: Largest compute 5808 load 0.022963 is 19.1% of average load 0.120399 LDB: Average compute 0.001371 is 1.1% of average load 0.120399 LDB: TIME 23589.4 LOAD: AVG 0.120399 MAX 0.166618 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.902 MB LDB: TIME 23589.4 LOAD: AVG 0.120399 MAX 0.166618 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.98 MB LDB: TIME 23589.4 LOAD: AVG 0.120399 MAX 0.166618 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.98 MB LDB: ============== END OF LOAD BALANCING =============== 23589.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23589.4 PRESSURE: 8969000 -169.58 12.6626 170.611 12.6624 -51.9899 253.257 170.61 253.257 -99.6838 GPRESSURE: 8969000 -156.46 -38.3373 134.29 60.0278 -19.781 266.07 186.207 231.82 -49.5232 PRESSAVG: 8969000 6.55805 12.4372 15.643 12.4372 -3.6495 15.2811 15.643 15.2811 -8.20081 GPRESSAVG: 8969000 6.4401 12.3442 15.5166 12.1505 -3.87172 15.4569 15.9681 15.4907 -8.03432 TIMING: 8969000 CPU: 23587.6, 0.00261474/step Wall: 23587.6, 0.00261474/step, 0.748832 hours remaining, 211.964844 MB of memory in use. ENERGY: 8969000 641.1662 1844.3927 1835.7560 117.3181 -212829.7649 18006.4391 0.0000 0.0000 34688.7393 -155695.9535 300.3031 -190384.6929 -155597.4519 299.2204 -107.0844 -75.2549 561319.3016 -1.7641 -1.8220 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8970000 WRITING COORDINATES TO RESTART FILE AT STEP 8970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8970000 -170.77 -39.5006 129.41 -39.4999 -14.225 -87.912 129.41 -87.9113 165.639 GPRESSURE: 8970000 -162.497 -47.9925 74.0297 -93.4094 9.99888 -108.398 102.062 -71.0494 228.208 PRESSAVG: 8970000 28.2776 -25.4701 16.5994 -25.4701 -49.6296 5.7945 16.5994 5.79451 13.8536 GPRESSAVG: 8970000 28.2662 -25.1662 16.5562 -26.0701 -49.6579 5.85987 16.5531 5.78074 13.699 TIMING: 8970000 CPU: 23590.2, 0.00260762/step Wall: 23590.2, 0.00260762/step, 0.746068 hours remaining, 212.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8970000 617.7819 1926.0918 1807.6887 115.6888 -212383.1752 18019.6351 0.0000 0.0000 34555.3445 -155340.9445 299.1483 -189896.2890 -155247.8793 299.8448 -6.4520 25.2367 563710.3326 -2.4995 -2.5642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8970000 WRITING VELOCITIES TO RESTART FILE AT STEP 8970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8971000 -410.602 194.276 -59.6747 194.275 -222.863 87.4838 -59.6735 87.4831 -532.23 GPRESSURE: 8971000 -396.743 205.88 -6.87659 181.901 -134.151 147.035 -79.8183 133.659 -524.098 PRESSAVG: 8971000 -30.5519 13.8601 -20.6527 13.86 3.6816 41.7795 -20.6528 41.7795 16.1153 GPRESSAVG: 8971000 -30.4792 13.6693 -20.2295 14.1643 3.61897 41.9036 -20.8292 41.3878 16.0253 TIMING: 8971000 CPU: 23592.8, 0.00260335/step Wall: 23592.8, 0.00260335/step, 0.744124 hours remaining, 212.496094 MB of memory in use. ENERGY: 8971000 680.6870 1920.5583 1843.4840 94.2561 -212169.1828 17749.2820 0.0000 0.0000 34459.8178 -155421.0976 298.3213 -189880.9154 -155332.4311 300.0787 -388.5651 -351.6642 563714.3643 -3.5850 -3.6116 PRESSURE: 8972000 -35.0388 -173.42 -19.9387 -173.419 -134.367 -150.191 -19.9376 -150.191 -112.64 GPRESSURE: 8972000 -36.8419 -300.542 -77.5985 -54.5412 -94.9462 -124.705 15.7299 -156.098 -48.5873 PRESSAVG: 8972000 -5.62992 17.4555 -18.528 17.4555 -15.9729 16.4957 -18.528 16.4957 12.1624 GPRESSAVG: 8972000 -5.79347 17.1884 -19.278 17.6804 -15.9507 16.3662 -18.6028 16.763 12.3946 TIMING: 8972000 CPU: 23595.4, 0.00259597/step Wall: 23595.4, 0.00259597/step, 0.741293 hours remaining, 212.496094 MB of memory in use. ENERGY: 8972000 647.2686 1794.0502 1833.9438 104.2313 -212764.4737 18220.0169 0.0000 0.0000 34414.2864 -155750.6766 297.9271 -190164.9630 -155656.1473 299.4553 -94.0152 -60.1251 561949.3161 -3.1468 -3.1165 LDB: ============= START OF LOAD BALANCING ============== 23599.6 LDB: ============== END OF LOAD BALANCING =============== 23599.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23599.6 LDB: ============= START OF LOAD BALANCING ============== 23599.8 LDB: Largest compute 5809 load 0.025726 is 21.4% of average load 0.120333 LDB: Average compute 0.001369 is 1.1% of average load 0.120333 LDB: TIME 23599.8 LOAD: AVG 0.120333 MAX 0.169574 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.887 MB LDB: TIME 23599.8 LOAD: AVG 0.120333 MAX 0.169574 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: TIME 23599.8 LOAD: AVG 0.120333 MAX 0.169574 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: ============== END OF LOAD BALANCING =============== 23599.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23599.8 PRESSURE: 8973000 -6.32741 4.57012 59.0146 4.56923 -135.042 -53.7001 59.0134 -53.6999 -283.275 GPRESSURE: 8973000 45.3361 -17.3473 35.5704 -38.6506 -55.4764 17.1592 104.972 -71.1718 -304.795 PRESSAVG: 8973000 -11.7839 -13.6942 7.70198 -13.6942 -5.90251 -12.6515 7.70201 -12.6514 2.74518 GPRESSAVG: 8973000 -11.6305 -13.6535 8.31244 -13.7534 -5.96449 -12.5664 7.66597 -12.3819 2.45447 TIMING: 8973000 CPU: 23598, 0.00261489/step Wall: 23598, 0.00261489/step, 0.745971 hours remaining, 213.335938 MB of memory in use. ENERGY: 8973000 648.5811 1919.0590 1839.2786 107.7690 -212614.2692 18116.2327 0.0000 0.0000 34643.5180 -155339.8309 299.9116 -189983.3488 -155246.6603 299.6706 -141.5480 -104.9785 564138.2864 -4.9804 -5.0468 PRESSURE: 8974000 -57.2088 -18.1758 35.0653 -18.1754 227.552 -30.6082 35.0638 -30.6094 242.458 GPRESSURE: 8974000 -54.3882 -31.5298 87.4769 -16.8773 293.634 -84.7977 -13.7013 -26.2019 276.329 PRESSAVG: 8974000 -13.5325 -2.1631 10.9801 -2.16314 20.925 8.60315 10.9802 8.60311 -0.523605 GPRESSAVG: 8974000 -13.8379 -2.05779 10.6662 -2.33868 20.8773 8.80234 10.9766 8.2604 -0.403891 TIMING: 8974000 CPU: 23600.6, 0.00260314/step Wall: 23600.6, 0.00260314/step, 0.741896 hours remaining, 213.390625 MB of memory in use. ENERGY: 8974000 630.0805 1902.8440 1840.3065 106.0274 -212875.7058 18224.2640 0.0000 0.0000 34577.5469 -155594.6365 299.3405 -190172.1834 -155499.5642 299.9784 137.6006 171.8582 562381.7660 2.2896 2.2119 PRESSURE: 8975000 -106.59 -150.786 -61.6963 -150.785 -83.922 -151.269 -61.696 -151.27 -72.0058 GPRESSURE: 8975000 -50.5644 -159.621 -107.707 -109.339 -51.7523 -96.7296 -92.2319 -226.972 -54.0278 PRESSAVG: 8975000 -17.6867 -15.2644 5.78716 -15.2644 31.2593 15.1541 5.78714 15.1541 -7.35627 GPRESSAVG: 8975000 -17.4811 -15.5689 5.84294 -14.8562 31.3216 15.0828 5.69598 15.2716 -7.58326 TIMING: 8975000 CPU: 23603.2, 0.00259295/step Wall: 23603.2, 0.00259295/step, 0.738269 hours remaining, 213.402344 MB of memory in use. ENERGY: 8975000 632.4326 1884.6486 1823.4811 121.9566 -212874.8099 17978.9613 0.0000 0.0000 34614.9146 -155818.4152 299.6640 -190433.3298 -155717.6685 299.3951 -87.5059 -52.1148 561230.2722 2.0721 2.0857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8975000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8975000 WRITING COORDINATES TO RESTART FILE AT STEP 8975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8976000 -91.2782 30.591 -23.9373 30.5911 216.764 23.4399 -23.9374 23.4382 278.407 GPRESSURE: 8976000 -50.6014 -1.10361 -36.6224 39.3824 263.346 80.0177 -19.0871 5.29559 287.978 PRESSAVG: 8976000 29.8994 4.17039 -4.93742 4.17035 6.47511 -23.9117 -4.93743 -23.9117 -42.7154 GPRESSAVG: 8976000 29.9393 4.52551 -4.70075 3.7334 6.4024 -23.8099 -5.26688 -24.0574 -43.0234 TIMING: 8976000 CPU: 23606.1, 0.00289861/step Wall: 23606.1, 0.00289861/step, 0.824493 hours remaining, 213.402344 MB of memory in use. ENERGY: 8976000 673.1786 1882.6652 1867.2817 104.0599 -213464.1458 18580.5519 0.0000 0.0000 34574.4488 -155781.9597 299.3137 -190356.4085 -155691.6934 299.4650 134.6308 166.9075 560630.4994 -2.1136 -2.2272 LDB: ============= START OF LOAD BALANCING ============== 23610.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23610.3 LDB: =============== DONE WITH MIGRATION ================ 23610.3 LDB: ============= START OF LOAD BALANCING ============== 23610.5 LDB: Largest compute 5809 load 0.024053 is 20.0% of average load 0.120325 LDB: Average compute 0.001368 is 1.1% of average load 0.120325 LDB: TIME 23610.5 LOAD: AVG 0.120325 MAX 0.169096 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 23610.5 LOAD: AVG 0.120325 MAX 0.169096 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 23610.5 LOAD: AVG 0.120325 MAX 0.169096 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23610.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23610.5 PRESSURE: 8977000 -218.03 15.353 -65.9888 15.3533 21.8044 114.933 -65.9884 114.933 -94.7589 GPRESSURE: 8977000 -165.95 53.9698 -125.947 -4.44429 51.8491 178.782 -69.8853 98.7141 -66.572 PRESSAVG: 8977000 -32.6325 -28.0633 -7.94475 -28.0633 -8.3936 -24.1946 -7.94475 -24.1947 38.1213 GPRESSAVG: 8977000 -32.8145 -28.7224 -7.99121 -27.6801 -8.39091 -25.0367 -7.95048 -23.8623 38.3558 TIMING: 8977000 CPU: 23608.7, 0.00260979/step Wall: 23608.7, 0.00260979/step, 0.741615 hours remaining, 211.972656 MB of memory in use. ENERGY: 8977000 643.0782 1892.6632 1867.0910 112.9933 -212589.4565 18106.7763 0.0000 0.0000 34605.7039 -155361.1506 299.5842 -189966.8545 -155259.3283 299.7228 -96.9949 -60.2244 563028.1891 -0.9683 -0.9498 PRESSURE: 8978000 66.9434 48.2813 273.664 48.2828 -254.822 17.2033 273.663 17.2033 -157.028 GPRESSURE: 8978000 161.955 36.021 356.351 33.9415 -295.733 -6.21713 252.233 -3.34314 -104.491 PRESSAVG: 8978000 -14.4078 -21.2849 18.9915 -21.2848 23.788 -5.3092 18.9915 -5.30924 5.53575 GPRESSAVG: 8978000 -14.293 -21.0908 19.0154 -21.9808 23.8743 -5.10861 18.6939 -5.32801 5.42356 TIMING: 8978000 CPU: 23611.3, 0.00259726/step Wall: 23611.3, 0.00259726/step, 0.737335 hours remaining, 212.175781 MB of memory in use. ENERGY: 8978000 656.4454 1964.1342 1875.0502 111.7592 -212605.0296 17880.2305 0.0000 0.0000 34569.8855 -155547.5246 299.2742 -190117.4101 -155454.8623 300.1245 -114.9691 -79.4230 561253.3766 4.9720 5.0016 PRESSURE: 8979000 -41.2883 -20.1935 188.429 -20.1928 -104.552 110.487 188.429 110.486 327.337 GPRESSURE: 8979000 42.1021 -10.1525 166.738 26.074 -129.192 59.1292 175.559 97.9134 373.133 PRESSAVG: 8979000 -20.1503 -6.20984 15.9931 -6.20983 -18.3273 -29.8317 15.9932 -29.8317 49.6765 GPRESSAVG: 8979000 -20.0173 -6.23012 15.8778 -5.56644 -18.2889 -29.729 16.3925 -30.1242 49.722 TIMING: 8979000 CPU: 23613.9, 0.00260237/step Wall: 23613.9, 0.00260237/step, 0.738062 hours remaining, 212.175781 MB of memory in use. ENERGY: 8979000 649.8952 1854.6598 1853.9773 113.6434 -213066.5604 18318.8995 0.0000 0.0000 34767.8022 -155507.6832 300.9875 -190275.4853 -155418.0874 299.7272 60.4988 95.3476 561060.7676 3.7329 3.8053 PRESSURE: 8980000 323.512 -58.5806 -156.336 -58.5815 59.9547 182.732 -156.336 182.734 211.225 GPRESSURE: 8980000 341.907 -87.7261 -126.21 -109.048 140.926 163.151 -225.406 196.884 213.939 PRESSAVG: 8980000 17.4479 -26.3702 -14.1523 -26.3702 -8.51333 -9.99878 -14.1523 -9.99872 4.68001 GPRESSAVG: 8980000 17.5863 -26.8633 -14.3584 -26.5407 -8.66471 -10.2844 -13.9739 -9.91594 4.80783 TIMING: 8980000 CPU: 23616.5, 0.00259967/step Wall: 23616.5, 0.00259967/step, 0.736574 hours remaining, 212.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8980000 643.1998 1818.7992 1811.0882 107.1078 -213305.9906 18571.7623 0.0000 0.0000 34594.0745 -155759.9588 299.4836 -190354.0334 -155662.0584 299.9460 198.2308 232.2574 561992.0721 4.5382 4.5765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8980000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8980000 WRITING COORDINATES TO RESTART FILE AT STEP 8980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23620.7 LDB: ============== END OF LOAD BALANCING =============== 23620.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23620.7 LDB: ============= START OF LOAD BALANCING ============== 23621 LDB: Largest compute 5809 load 0.023062 is 19.2% of average load 0.120405 LDB: Average compute 0.001363 is 1.1% of average load 0.120405 LDB: TIME 23621 LOAD: AVG 0.120405 MAX 0.167941 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.879 MB LDB: TIME 23621 LOAD: AVG 0.120405 MAX 0.167941 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 23621 LOAD: AVG 0.120405 MAX 0.167941 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: ============== END OF LOAD BALANCING =============== 23621 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23621 PRESSURE: 8981000 -170.968 110.026 83.6193 110.027 -203.264 -231.094 83.6202 -231.094 -234.444 GPRESSURE: 8981000 -98.7291 164.704 114.288 32.4888 -174.7 -255.81 136.788 -234.466 -229.784 PRESSAVG: 8981000 -29.1205 22.4122 12.0312 22.4122 28.8102 15.3571 12.0312 15.3571 -3.49644 GPRESSAVG: 8981000 -29.2197 22.5581 12.2431 22.4571 28.8865 15.682 12.0484 15.0151 -3.58249 TIMING: 8981000 CPU: 23619.2, 0.00267952/step Wall: 23619.2, 0.00267952/step, 0.758454 hours remaining, 213.761719 MB of memory in use. ENERGY: 8981000 620.6774 1878.8191 1835.5291 114.0388 -213313.3644 18085.7911 0.0000 0.0000 34404.2947 -156374.2143 297.8406 -190778.5090 -156279.2758 298.6880 -202.8919 -167.7375 562861.5861 -1.2689 -1.3052 PRESSURE: 8982000 25.9554 -215.197 200.063 -215.196 -68.8145 -174.452 200.063 -174.451 183.782 GPRESSURE: 8982000 16.7363 -155.462 222.54 -129.664 11.9912 -282.759 231.488 -104.433 210.847 PRESSAVG: 8982000 -11.7186 1.32819 -60.645 1.32819 31.5355 -6.48505 -60.645 -6.48504 -8.10295 GPRESSAVG: 8982000 -11.8927 1.4659 -61.2345 1.39784 31.4345 -6.61873 -60.5666 -6.19901 -7.8504 TIMING: 8982000 CPU: 23621.8, 0.00258492/step Wall: 23621.8, 0.00258492/step, 0.730959 hours remaining, 213.761719 MB of memory in use. ENERGY: 8982000 598.9722 1858.0661 1839.9768 114.6112 -213552.1921 18438.5722 0.0000 0.0000 34555.6746 -156146.3190 299.1511 -190701.9936 -156050.0855 297.9607 46.9743 79.8580 562610.0880 3.9047 3.8971 PRESSURE: 8983000 -287.655 163.047 -125.569 163.048 88.4798 -62.9094 -125.57 -62.9092 94.28 GPRESSURE: 8983000 -190.176 138.933 -117.473 115.013 51.6645 -23.7251 -144.258 -84.2451 133.342 PRESSAVG: 8983000 14.658 40.4262 28.9267 40.4262 -19.2048 11.317 28.9267 11.317 14.3191 GPRESSAVG: 8983000 14.751 40.9047 29.0424 40.3325 -19.0482 11.6872 28.9479 11.0129 14.0674 TIMING: 8983000 CPU: 23624.4, 0.00259193/step Wall: 23624.4, 0.00259193/step, 0.732221 hours remaining, 213.761719 MB of memory in use. ENERGY: 8983000 628.5502 1857.4785 1842.8430 109.8908 -213375.8867 18312.9603 0.0000 0.0000 34482.0113 -156142.1525 298.5134 -190624.1638 -156047.3856 298.2585 -34.9652 -1.7230 562678.8395 3.2575 3.2567 PRESSURE: 8984000 -58.0145 -74.0767 -56.1116 -74.0765 -190.631 -44.2058 -56.1113 -44.2043 174.056 GPRESSURE: 8984000 30.7819 -128.223 -11.208 -51.5819 -181.832 -67.2997 -27.64 -41.6062 176.108 PRESSAVG: 8984000 -60.3598 48.9705 -2.53608 48.9704 35.5451 20.8158 -2.53606 20.8158 35.8301 GPRESSAVG: 8984000 -60.5976 48.7036 -2.57457 49.0107 35.476 21.0099 -2.48109 20.6144 35.9315 TIMING: 8984000 CPU: 23627, 0.00259897/step Wall: 23627, 0.00259897/step, 0.733486 hours remaining, 213.761719 MB of memory in use. ENERGY: 8984000 649.6775 1836.4263 1839.2868 100.7395 -213202.1459 18187.9912 0.0000 0.0000 34417.6735 -156170.3510 297.9564 -190588.0245 -156072.2866 297.9476 -24.8631 8.3525 562679.4349 3.6718 3.6033 LDB: ============= START OF LOAD BALANCING ============== 23631.1 LDB: ============== END OF LOAD BALANCING =============== 23631.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23631.1 LDB: ============= START OF LOAD BALANCING ============== 23631.4 LDB: Largest compute 5798 load 0.024148 is 20.1% of average load 0.120322 LDB: Average compute 0.001359 is 1.1% of average load 0.120322 LDB: TIME 23631.4 LOAD: AVG 0.120322 MAX 0.167188 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.836 MB LDB: TIME 23631.4 LOAD: AVG 0.120322 MAX 0.167188 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: TIME 23631.4 LOAD: AVG 0.120322 MAX 0.167188 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23631.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23631.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8985000 WRITING COORDINATES TO RESTART FILE AT STEP 8985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8985000 230.602 -16.189 -65.3543 -16.1872 86.3263 -8.16666 -65.3537 -8.16731 -162.286 GPRESSURE: 8985000 222.36 51.2742 -67.5847 -7.68453 74.295 -101.463 -46.0959 -85.0759 -42.8377 PRESSAVG: 8985000 -35.0112 -12.0246 20.0081 -12.0246 42.381 -5.13133 20.0081 -5.1313 11.638 GPRESSAVG: 8985000 -35.1312 -12.0618 20.0038 -11.9913 42.5717 -5.52323 20.0955 -4.57674 11.6395 TIMING: 8985000 CPU: 23629.6, 0.00262936/step Wall: 23629.6, 0.00262936/step, 0.741334 hours remaining, 212.675781 MB of memory in use. ENERGY: 8985000 624.6443 1857.9710 1821.6147 98.8740 -213014.5861 18077.3593 0.0000 0.0000 34557.4394 -155976.6835 299.1664 -190534.1229 -155883.8226 298.1643 51.5473 84.6056 561971.6604 6.3359 6.3600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8985000 PRESSURE: 8986000 -134.495 0.620784 4.89119 0.61937 294.22 132.237 4.88982 132.236 -82.145 GPRESSURE: 8986000 -125.162 36.1589 18.6739 -46.2967 346.983 90.3717 22.246 107.12 -39.1287 PRESSAVG: 8986000 -8.44832 6.93796 1.06197 6.93796 20.1695 -17.0716 1.06191 -17.0716 -13.166 GPRESSAVG: 8986000 -8.61349 6.26649 1.18745 7.27532 20.5609 -16.3174 0.769661 -17.5969 -13.1169 TIMING: 8986000 CPU: 23632.2, 0.00260386/step Wall: 23632.2, 0.00260386/step, 0.733421 hours remaining, 212.843750 MB of memory in use. ENERGY: 8986000 646.0438 1875.6856 1828.5137 117.2922 -213170.4858 18341.3876 0.0000 0.0000 34613.5933 -155747.9696 299.6525 -190361.5629 -155662.0325 298.8217 25.8599 60.8974 562643.8240 -0.4816 -0.3899 PRESSURE: 8987000 -9.16783 -113.103 -196.064 -113.103 -99.7128 29.1624 -196.065 29.1621 -108.915 GPRESSURE: 8987000 -4.79137 -152.635 -228.488 -94.346 -98.0363 3.34042 -237.594 109.986 -15.8385 PRESSAVG: 8987000 6.42206 47.3852 -11.0914 47.3852 -1.4796 12.5476 -11.0915 12.5477 0.337409 GPRESSAVG: 8987000 6.63922 47.7398 -11.3116 47.2858 -1.6109 12.0321 -11.2008 13.0242 0.162303 TIMING: 8987000 CPU: 23634.8, 0.00259942/step Wall: 23634.8, 0.00259942/step, 0.731448 hours remaining, 212.843750 MB of memory in use. ENERGY: 8987000 650.9371 1846.0379 1829.8146 104.0512 -212922.3828 18180.9731 0.0000 0.0000 34345.0026 -155965.5663 297.3273 -190310.5689 -155869.0498 298.4882 -72.5985 -39.5554 562093.5589 1.7600 1.7302 PRESSURE: 8988000 253.246 63.4251 -210.169 63.4265 -413.867 22.0617 -210.169 22.0614 -163.861 GPRESSURE: 8988000 245.607 89.0039 -322.072 79.2143 -372.736 -55.0459 -131.706 66.6629 -114.637 PRESSAVG: 8988000 36.0314 18.2184 -29.7902 18.2184 -32.6468 -11.5304 -29.7902 -11.5304 8.25345 GPRESSAVG: 8988000 35.9439 18.4095 -29.6131 18.3576 -32.9929 -11.5314 -29.6694 -11.6596 8.37825 TIMING: 8988000 CPU: 23637.4, 0.00259781/step Wall: 23637.4, 0.00259781/step, 0.730272 hours remaining, 212.843750 MB of memory in use. ENERGY: 8988000 659.2963 1809.3840 1833.7720 100.0632 -212835.5492 17964.6225 0.0000 0.0000 34385.9117 -156082.4995 297.6815 -190468.4112 -155993.6594 298.5851 -108.1608 -80.5885 561890.7492 3.8793 3.7764 LDB: ============= START OF LOAD BALANCING ============== 23641.6 LDB: ============== END OF LOAD BALANCING =============== 23641.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23641.6 LDB: ============= START OF LOAD BALANCING ============== 23641.8 LDB: Largest compute 5809 load 0.024706 is 20.5% of average load 0.120391 LDB: Average compute 0.001362 is 1.1% of average load 0.120391 LDB: TIME 23641.8 LOAD: AVG 0.120391 MAX 0.167188 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.559 MB LDB: TIME 23641.8 LOAD: AVG 0.120391 MAX 0.167188 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: TIME 23641.8 LOAD: AVG 0.120391 MAX 0.167188 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23641.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23641.8 PRESSURE: 8989000 -35.326 -24.6817 48.8086 -24.6822 3.0895 -34.6908 48.8082 -34.6905 37.8885 GPRESSURE: 8989000 -16.9932 -56.7844 151.918 -60.7052 64.7412 -52.3982 8.97249 -79.1327 56.9374 PRESSAVG: 8989000 10.6143 5.81364 15.4635 5.81362 -7.75206 18.0868 15.4635 18.0868 6.95699 GPRESSAVG: 8989000 10.5294 5.97614 15.4778 5.62534 -7.54246 18.3633 15.5495 17.7632 6.98804 TIMING: 8989000 CPU: 23640, 0.00261063/step Wall: 23640, 0.00261063/step, 0.733151 hours remaining, 211.105469 MB of memory in use. ENERGY: 8989000 648.5980 1845.7528 1828.7881 101.3860 -213026.9177 18237.3090 0.0000 0.0000 34508.4027 -155856.6810 298.7419 -190365.0838 -155768.1821 298.8586 1.8840 34.8951 561460.1309 3.2731 3.3250 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8990000 WRITING COORDINATES TO RESTART FILE AT STEP 8990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8990000 252.915 199.718 96.8926 199.716 240.51 7.73571 96.8928 7.73531 552.653 GPRESSURE: 8990000 320.125 258.515 19.1342 212.666 267.714 9.73056 72.7461 -100.899 554.703 PRESSAVG: 8990000 19.2736 36.4589 -2.7075 36.4589 -10.4072 -12.3613 -2.70751 -12.3613 5.69939 GPRESSAVG: 8990000 19.5431 36.2117 -2.64655 36.4639 -10.3453 -12.4292 -2.75849 -12.1449 5.57733 TIMING: 8990000 CPU: 23642.6, 0.0026091/step Wall: 23642.6, 0.0026091/step, 0.731997 hours remaining, 211.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8990000 615.6966 1866.9341 1825.5869 91.1111 -213199.2666 18803.2913 0.0000 0.0000 34425.3436 -155571.3031 298.0228 -189996.6467 -155478.1079 299.5688 348.6931 380.8473 562674.6338 4.8553 4.9250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8990000 PRESSURE: 8991000 -87.0168 166.867 -113.413 166.867 -13.2057 -29.3882 -113.413 -29.3884 15.7532 GPRESSURE: 8991000 -74.4355 225.701 -119.686 103.642 76.8972 -77.9204 -103.974 -26.7304 14.7428 PRESSAVG: 8991000 8.41574 24.4753 -31.865 24.4754 -9.56546 -22.4363 -31.865 -22.4363 13.2636 GPRESSAVG: 8991000 8.26223 24.3542 -31.8961 24.3605 -9.73502 -22.1466 -32.1618 -22.799 13.4829 TIMING: 8991000 CPU: 23645.2, 0.00258981/step Wall: 23645.2, 0.00258981/step, 0.725867 hours remaining, 211.175781 MB of memory in use. ENERGY: 8991000 605.8974 1887.1714 1814.8596 106.5371 -212734.9317 18177.4291 0.0000 0.0000 34641.2769 -155501.7602 299.8922 -190143.0371 -155405.8104 299.7201 -28.1564 5.7348 563700.5630 4.0380 4.0034 PRESSURE: 8992000 206.363 -10.7699 -268.214 -10.7698 -5.22594 -0.15664 -268.215 -0.155865 104.722 GPRESSURE: 8992000 225.629 72.0435 -245.755 -53.5128 75.7512 -77.3646 -226.943 -42.4589 97.6061 PRESSAVG: 8992000 1.38957 21.7561 0.57011 21.7562 -14.7085 3.28011 0.570134 3.28017 24.8446 GPRESSAVG: 8992000 1.38994 21.8465 0.0423102 22.006 -14.6306 2.98874 1.3225 3.53305 24.5971 TIMING: 8992000 CPU: 23647.8, 0.00258016/step Wall: 23647.8, 0.00258016/step, 0.722446 hours remaining, 211.175781 MB of memory in use. ENERGY: 8992000 613.7653 1847.2091 1850.5767 109.4432 -213043.9342 18293.1182 0.0000 0.0000 34663.6179 -155666.2038 300.0856 -190329.8217 -155567.8269 299.2651 101.9531 132.9954 562080.5315 3.8419 3.7855 LDB: ============= START OF LOAD BALANCING ============== 23652 LDB: ============== END OF LOAD BALANCING =============== 23652 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23652 LDB: ============= START OF LOAD BALANCING ============== 23652.2 LDB: Largest compute 5798 load 0.025325 is 21.0% of average load 0.120345 LDB: Average compute 0.001368 is 1.1% of average load 0.120345 LDB: TIME 23652.2 LOAD: AVG 0.120345 MAX 0.165038 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.566 MB LDB: TIME 23652.2 LOAD: AVG 0.120345 MAX 0.165038 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: TIME 23652.2 LOAD: AVG 0.120345 MAX 0.165038 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23652.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23652.2 PRESSURE: 8993000 -4.09506 -56.9074 8.30952 -56.909 -65.6688 17.9962 8.30839 17.9952 171.003 GPRESSURE: 8993000 70.9949 -20.3652 20.092 -40.5316 -80.7257 -90.1061 -46.3862 78.4252 219.782 PRESSAVG: 8993000 42.7238 20.8788 -18.9002 20.8788 -47.1441 -18.938 -18.9002 -18.938 -8.21615 GPRESSAVG: 8993000 42.777 20.9243 -18.232 20.6793 -47.3447 -18.7137 -19.6613 -18.7981 -8.13211 TIMING: 8993000 CPU: 23650.4, 0.00260315/step Wall: 23650.4, 0.00260315/step, 0.728158 hours remaining, 211.335938 MB of memory in use. ENERGY: 8993000 677.4258 1879.8644 1817.8406 110.4779 -213165.3473 18346.2127 0.0000 0.0000 34625.3692 -155708.1567 299.7545 -190333.5259 -155612.6942 299.5025 33.7464 70.0171 562085.7549 -4.2122 -4.2333 PRESSURE: 8994000 -396.042 164.122 -102.272 164.122 -126.128 -144.333 -102.275 -144.335 133.104 GPRESSURE: 8994000 -293.576 239.041 -148.734 124.5 -149.217 -93.4495 -94.8005 -101.599 159.488 PRESSAVG: 8994000 35.5041 -8.45626 7.83064 -8.45623 15.0734 -15.049 7.83065 -15.0491 -32.7156 GPRESSAVG: 8994000 35.6148 -8.26965 7.20807 -8.30773 14.9655 -15.0248 8.4833 -15.2723 -32.8919 TIMING: 8994000 CPU: 23653, 0.00259232/step Wall: 23653, 0.00259232/step, 0.724408 hours remaining, 211.593750 MB of memory in use. ENERGY: 8994000 671.5727 1882.0727 1823.8849 109.3008 -212107.4379 17848.1061 0.0000 0.0000 34579.1413 -155193.3595 299.3543 -189772.5008 -155097.2165 299.9549 -129.6884 -94.4350 564193.6361 5.9540 5.8962 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8995000 WRITING COORDINATES TO RESTART FILE AT STEP 8995000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8995000 -179.463 17.912 30.6256 17.9121 -159.656 -15.2704 30.6259 -15.2708 -71.1842 GPRESSURE: 8995000 -125.959 36.7054 -51.2831 -36.7186 -151.988 -121.091 53.2239 9.18825 -18.4364 PRESSAVG: 8995000 29.571 2.14443 -30.8483 2.14445 6.94422 0.586027 -30.8483 0.586025 -35.9906 GPRESSAVG: 8995000 29.2416 1.70398 -30.5036 2.40916 7.06906 0.381442 -31.0464 1.12516 -35.8293 TIMING: 8995000 CPU: 23655.7, 0.00267235/step Wall: 23655.7, 0.00267235/step, 0.74603 hours remaining, 211.593750 MB of memory in use. ENERGY: 8995000 672.3170 1929.7249 1851.5017 106.0452 -212300.8882 17863.2252 0.0000 0.0000 34507.1181 -155370.9560 298.7308 -189878.0741 -155285.3197 300.6350 -136.7677 -98.7945 561619.5553 0.1749 0.1605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8995000 WRITING VELOCITIES TO RESTART FILE AT STEP 8995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8996000 141.721 13.5243 -118.786 13.524 -86.4215 -90.3945 -118.786 -90.3965 -38.9483 GPRESSURE: 8996000 181.934 -57.4842 -107.405 51.0334 -74.3118 -137.438 -198.16 -76.0073 4.96148 PRESSAVG: 8996000 5.56481 52.7379 3.8195 52.7379 -12.4 -19.891 3.81952 -19.891 5.36473 GPRESSAVG: 8996000 5.57672 52.5838 3.6764 52.4363 -12.3275 -20.0826 3.34903 -20.1011 5.24544 TIMING: 8996000 CPU: 23658.3, 0.00260555/step Wall: 23658.3, 0.00260555/step, 0.72666 hours remaining, 211.664062 MB of memory in use. ENERGY: 8996000 651.1214 1867.4299 1827.4715 122.9791 -212664.6542 18178.5097 0.0000 0.0000 34577.0349 -155440.1075 299.3360 -190017.1424 -155337.4682 300.0968 5.4504 37.5280 561614.1159 -0.4901 -0.5018 LDB: ============= START OF LOAD BALANCING ============== 23662.4 LDB: ============== END OF LOAD BALANCING =============== 23662.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23662.4 LDB: ============= START OF LOAD BALANCING ============== 23662.7 LDB: Largest compute 5798 load 0.025475 is 21.1% of average load 0.120475 LDB: Average compute 0.001365 is 1.1% of average load 0.120475 LDB: TIME 23662.7 LOAD: AVG 0.120475 MAX 0.165635 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.492 MB LDB: TIME 23662.7 LOAD: AVG 0.120475 MAX 0.165635 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.699 MB LDB: TIME 23662.7 LOAD: AVG 0.120475 MAX 0.165635 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23662.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23662.7 PRESSURE: 8997000 36.3322 -6.90438 -74.5115 -6.90316 -20.3618 -0.673933 -74.5103 -0.675301 -171.335 GPRESSURE: 8997000 64.0006 22.3377 -57.6695 -5.20987 -3.44426 -5.28771 16.6284 11.0567 -111.722 PRESSAVG: 8997000 27.7771 28.1441 16.0848 28.1441 -17.9464 25.3837 16.0847 25.3837 7.57375 GPRESSAVG: 8997000 27.952 27.7862 16.1061 28.2882 -17.9659 25.7099 16.2958 25.5064 7.59682 TIMING: 8997000 CPU: 23660.9, 0.00260663/step Wall: 23660.9, 0.00260663/step, 0.726236 hours remaining, 211.476562 MB of memory in use. ENERGY: 8997000 611.6259 1895.4984 1845.4508 107.4562 -212881.6206 18009.6773 0.0000 0.0000 34737.8681 -155674.0439 300.7284 -190411.9120 -155584.1675 299.8145 -51.7883 -17.0552 560843.3175 5.8015 5.8610 PRESSURE: 8998000 -185.151 76.9715 -22.047 76.9701 -166.896 -56.8109 -22.0478 -56.8106 -152.694 GPRESSURE: 8998000 -199.787 90.8447 4.74614 50.8869 -137.781 -69.9047 -47.1386 -78.3335 -65.0407 PRESSAVG: 8998000 -6.82991 17.5348 12.7879 17.5348 31.678 17.1444 12.7879 17.1444 -22.3639 GPRESSAVG: 8998000 -7.15406 17.792 12.9342 17.5222 31.8219 17.0419 12.7358 17.089 -22.206 TIMING: 8998000 CPU: 23663.5, 0.0025957/step Wall: 23663.5, 0.0025957/step, 0.72247 hours remaining, 211.476562 MB of memory in use. ENERGY: 8998000 661.8505 1908.1459 1825.9168 108.3021 -212777.9582 17957.9307 0.0000 0.0000 34469.3892 -155846.4230 298.4042 -190315.8122 -155747.9910 299.3562 -168.2467 -134.2027 563572.6241 0.8280 0.8206 PRESSURE: 8999000 -141.067 63.6548 -0.563532 63.6547 76.6877 88.1056 -0.564677 88.1045 6.49977 GPRESSURE: 8999000 -123.153 12.712 28.5133 140.375 125.094 126.783 -50.3832 26.1082 52.8744 PRESSAVG: 8999000 -10.6732 2.15398 15.8789 2.15398 23.0443 -9.30703 15.8789 -9.30703 -28.4955 GPRESSAVG: 8999000 -10.5031 2.05615 15.5137 2.45448 23.2531 -9.4267 16.0935 -9.30151 -28.6887 TIMING: 8999000 CPU: 23666.1, 0.00259675/step Wall: 23666.1, 0.00259675/step, 0.72204 hours remaining, 211.476562 MB of memory in use. ENERGY: 8999000 607.5832 1882.3429 1831.2170 98.3228 -213086.8097 18114.8590 0.0000 0.0000 34564.7693 -155987.7155 299.2299 -190552.4848 -155899.2513 299.7873 -19.2930 18.2718 561828.9856 -5.3748 -5.3129 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9000000 WRITING COORDINATES TO RESTART FILE AT STEP 9000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9000000 -94.7381 129.96 -83.0452 129.959 -178.348 116.99 -83.0451 116.994 -0.273763 GPRESSURE: 9000000 -75.4703 71.7377 -65.9286 150.574 -141.639 174.889 -106.87 39.6175 51.0678 PRESSAVG: 9000000 6.51122 18.2383 -11.1695 18.2383 8.03757 2.17987 -11.1695 2.17989 -4.8908 GPRESSAVG: 9000000 6.25876 17.8044 -11.3712 18.1081 8.01521 2.69098 -11.4742 2.19963 -4.65181 TIMING: 9000000 CPU: 23668.7, 0.00260018/step Wall: 23668.7, 0.00260018/step, 0.722271 hours remaining, 211.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000000 657.5318 1872.1296 1845.0235 102.2469 -212706.3903 17916.9722 0.0000 0.0000 34373.7692 -155938.7172 297.5764 -190312.4864 -155841.4182 298.3164 -91.1200 -55.3472 562411.6778 3.2193 3.2074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000000 WRITING VELOCITIES TO RESTART FILE AT STEP 9000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23672.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23672.8 LDB: =============== DONE WITH MIGRATION ================ 23672.8 LDB: ============= START OF LOAD BALANCING ============== 23673.1 LDB: Largest compute 5798 load 0.023481 is 19.5% of average load 0.120408 LDB: Average compute 0.001362 is 1.1% of average load 0.120408 LDB: TIME 23673.1 LOAD: AVG 0.120408 MAX 0.166658 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.016 MB LDB: TIME 23673.1 LOAD: AVG 0.120408 MAX 0.166658 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.09 MB LDB: TIME 23673.1 LOAD: AVG 0.120408 MAX 0.166658 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23673.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23673.1 PRESSURE: 9001000 -346.47 76.5663 -21.4615 76.5674 -251.782 168.12 -21.463 168.121 -82.0215 GPRESSURE: 9001000 -304.488 116.517 -65.7749 81.4897 -174.236 138.751 23.517 173.947 -115.253 PRESSAVG: 9001000 18.0405 9.33625 -0.900664 9.33625 -5.70211 -16.9021 -0.90061 -16.9021 -10.6861 GPRESSAVG: 9001000 18.4186 9.7891 -0.111728 9.59063 -5.92678 -17.5913 -1.09593 -17.0818 -10.9362 TIMING: 9001000 CPU: 23671.3, 0.00261142/step Wall: 23671.3, 0.00261142/step, 0.72467 hours remaining, 210.824219 MB of memory in use. ENERGY: 9001000 640.0899 1882.8617 1853.0514 109.1785 -212564.1502 17798.9474 0.0000 0.0000 34406.3968 -155873.6245 297.8588 -190280.0213 -155780.9124 298.6656 -226.7579 -197.9922 563827.9623 0.5508 0.5186 PRESSURE: 9002000 -64.8311 149.026 -49.9605 149.026 -38.8983 -124.09 -49.9598 -124.09 51.1394 GPRESSURE: 9002000 -21.2988 222.885 -24.1052 88.7568 -5.38639 -130.185 -79.9972 -75.478 71.2963 PRESSAVG: 9002000 13.9712 1.77252 8.4718 1.7725 -16.6622 8.69841 8.47183 8.69845 -18.9217 GPRESSAVG: 9002000 13.9101 1.37189 8.42358 1.79094 -16.6054 8.60913 8.68392 8.98896 -18.9602 TIMING: 9002000 CPU: 23673.9, 0.0025947/step Wall: 23673.9, 0.0025947/step, 0.719308 hours remaining, 211.027344 MB of memory in use. ENERGY: 9002000 646.7033 1855.5115 1852.0710 107.0380 -213153.8965 18212.3974 0.0000 0.0000 34463.3872 -156016.7881 298.3522 -190480.1753 -155920.8666 298.2590 -17.5300 14.8704 561111.0529 -7.2042 -7.2185 PRESSURE: 9003000 -245.54 -129.68 112.237 -129.681 -279.507 -190.722 112.237 -190.723 -28.5512 GPRESSURE: 9003000 -250.132 -81.6186 97.3077 -134.313 -174.174 -151.213 145.835 -195.987 -28.5693 PRESSAVG: 9003000 29.0719 -4.4354 -29.4886 -4.43538 -12.4965 -10.7718 -29.4886 -10.7718 5.78959 GPRESSAVG: 9003000 28.5709 -4.2693 -29.7824 -4.44341 -12.482 -10.2116 -29.7266 -11.0188 5.85813 TIMING: 9003000 CPU: 23676.5, 0.00258677/step Wall: 23676.5, 0.00258677/step, 0.716391 hours remaining, 211.027344 MB of memory in use. ENERGY: 9003000 622.6005 1915.9917 1846.2974 129.4149 -213096.8353 17950.5628 0.0000 0.0000 34737.7613 -155894.2067 300.7275 -190631.9680 -155794.6679 298.5613 -184.5329 -150.9584 561168.6273 7.4550 7.3157 PRESSURE: 9004000 -243.757 47.1058 -86.2394 47.1054 -195.498 12.64 -86.2397 12.6388 -298.005 GPRESSURE: 9004000 -184.716 64.6585 -78.2235 9.19047 -159.161 -12.1583 -129.762 39.4136 -297.126 PRESSAVG: 9004000 -49.3053 12.1599 -5.4732 12.16 17.0425 -15.5599 -5.47318 -15.5599 28.0913 GPRESSAVG: 9004000 -49.2438 12.4646 -5.3288 11.6922 17.3049 -15.7269 -5.26709 -14.8349 28.0537 TIMING: 9004000 CPU: 23679.1, 0.0025844/step Wall: 23679.1, 0.0025844/step, 0.715018 hours remaining, 211.027344 MB of memory in use. ENERGY: 9004000 626.6851 1911.1877 1832.2732 114.0149 -212711.4432 17870.4697 0.0000 0.0000 34553.1943 -155803.6182 299.1297 -190356.8125 -155710.6875 298.4787 -245.7534 -213.6679 564970.4967 -1.3905 -1.2951 LDB: ============= START OF LOAD BALANCING ============== 23683.2 LDB: ============== END OF LOAD BALANCING =============== 23683.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23683.2 LDB: ============= START OF LOAD BALANCING ============== 23683.5 LDB: Largest compute 5798 load 0.023840 is 19.8% of average load 0.120394 LDB: Average compute 0.001361 is 1.1% of average load 0.120394 LDB: TIME 23683.5 LOAD: AVG 0.120394 MAX 0.166593 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 23683.5 LOAD: AVG 0.120394 MAX 0.166593 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: TIME 23683.5 LOAD: AVG 0.120394 MAX 0.166593 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23683.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23683.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9005000 WRITING COORDINATES TO RESTART FILE AT STEP 9005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9005000 -93.429 -130.659 -150.237 -130.657 124.673 -30.6111 -150.238 -30.6098 33.0162 GPRESSURE: 9005000 16.1354 -136.913 -177.974 -105.641 78.2806 -0.572988 -112.728 -84.2861 57.9335 PRESSAVG: 9005000 14.6644 26.1861 27.1123 26.1861 -42.2894 -23.8068 27.1123 -23.8068 22.6263 GPRESSAVG: 9005000 14.8641 25.8529 26.8656 26.5417 -42.8444 -23.6111 27.4737 -24.5003 22.655 TIMING: 9005000 CPU: 23681.7, 0.00262328/step Wall: 23681.7, 0.00262328/step, 0.725045 hours remaining, 213.144531 MB of memory in use. ENERGY: 9005000 626.4700 1869.8460 1818.1722 104.7449 -213103.7380 18128.6455 0.0000 0.0000 34671.0319 -155884.8276 300.1498 -190555.8595 -155790.7917 298.8277 21.4201 50.7831 561486.3973 -1.6662 -1.7751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9005000 PRESSURE: 9006000 388.238 23.177 -139.981 23.1765 -8.17488 33.6705 -139.98 33.6708 -13.578 GPRESSURE: 9006000 438.84 61.3684 -143.613 64.2347 33.6646 74.816 -277.341 79.5967 -3.9704 PRESSAVG: 9006000 6.08712 -13.2711 -13.8516 -13.2711 4.09514 -8.09935 -13.8516 -8.09935 3.1718 GPRESSAVG: 9006000 6.36416 -13.2874 -13.6791 -13.4157 4.01397 -7.82629 -14.168 -7.99533 2.87305 TIMING: 9006000 CPU: 23684.3, 0.00258928/step Wall: 23684.3, 0.00258928/step, 0.714928 hours remaining, 213.214844 MB of memory in use. ENERGY: 9006000 602.3715 1869.5629 1812.0872 106.5122 -213327.2899 18428.3777 0.0000 0.0000 34806.3001 -155702.0783 301.3208 -190508.3784 -155605.9032 299.3319 122.1616 156.1780 561505.6318 4.4514 4.4171 PRESSURE: 9007000 199.474 23.4908 71.0348 23.4905 17.1719 -7.906 71.0348 -7.90625 478.605 GPRESSURE: 9007000 255.597 -42.9983 110.584 58.0017 25.5594 20.2833 139.346 3.19232 516.984 PRESSAVG: 9007000 2.41675 17.0483 1.93004 17.0483 -2.61604 -9.99872 1.93007 -9.99871 16.3172 GPRESSAVG: 9007000 2.27534 17.0367 2.1119 16.9726 -2.62819 -9.75243 1.91884 -9.83498 16.5841 TIMING: 9007000 CPU: 23686.9, 0.00259339/step Wall: 23686.9, 0.00259339/step, 0.715344 hours remaining, 213.214844 MB of memory in use. ENERGY: 9007000 604.7423 1835.1963 1884.2391 109.8381 -212988.4521 18409.5967 0.0000 0.0000 34643.9197 -155500.9198 299.9151 -190144.8395 -155409.7494 299.3079 231.7504 266.0469 558564.3181 5.3726 5.4104 PRESSURE: 9008000 -140.513 68.064 67.9442 68.0637 -162.783 17.7848 67.9454 17.7837 -72.5057 GPRESSURE: 9008000 -83.3437 13.1076 18.64 35.1812 -161.532 33.666 114.378 33.8396 -33.4766 PRESSAVG: 9008000 3.84851 -8.32901 -0.851576 -8.32901 7.53952 -0.327212 -0.851566 -0.327207 -20.419 GPRESSAVG: 9008000 3.77202 -8.68596 -0.440401 -8.50274 7.65346 -0.265794 -0.538404 -0.226154 -20.4334 TIMING: 9008000 CPU: 23689.5, 0.00259047/step Wall: 23689.5, 0.00259047/step, 0.71382 hours remaining, 213.214844 MB of memory in use. ENERGY: 9008000 633.7980 1862.1917 1839.6150 110.1560 -212538.3453 17907.0679 0.0000 0.0000 34410.6042 -155774.9125 297.8952 -190185.5167 -155683.4935 299.5428 -125.2673 -92.7841 561546.3342 -3.0103 -3.0026 LDB: ============= START OF LOAD BALANCING ============== 23693.6 LDB: ============== END OF LOAD BALANCING =============== 23693.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23693.6 LDB: ============= START OF LOAD BALANCING ============== 23693.9 LDB: Largest compute 5798 load 0.024901 is 20.7% of average load 0.120351 LDB: Average compute 0.001361 is 1.1% of average load 0.120351 LDB: TIME 23693.9 LOAD: AVG 0.120351 MAX 0.16735 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.891 MB LDB: TIME 23693.9 LOAD: AVG 0.120351 MAX 0.16735 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 23693.9 LOAD: AVG 0.120351 MAX 0.16735 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: ============== END OF LOAD BALANCING =============== 23693.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23693.9 PRESSURE: 9009000 -330.747 -55.4809 -60.7414 -55.4796 9.41066 -94.5826 -60.7408 -94.5828 -13.2522 GPRESSURE: 9009000 -246.169 5.63164 -100.511 -41.2103 -10.9366 -62.9372 -38.5843 -94.4692 19.1852 PRESSAVG: 9009000 -55.3977 -13.8317 -8.26284 -13.8318 69.1075 7.49371 -8.26284 7.49368 -3.64191 GPRESSAVG: 9009000 -55.0766 -14.0291 -8.54163 -13.377 68.746 7.20791 -8.40486 7.51286 -3.44408 TIMING: 9009000 CPU: 23692.1, 0.00260647/step Wall: 23692.1, 0.00260647/step, 0.717502 hours remaining, 211.335938 MB of memory in use. ENERGY: 9009000 660.1475 1902.3238 1839.4402 116.7774 -212534.3682 17915.0011 0.0000 0.0000 34545.5310 -155555.1472 299.0633 -190100.6782 -155454.3964 298.8437 -111.5294 -79.3068 564807.1597 3.3560 3.4084 PRESSURE: 9010000 -30.0264 2.13592 -119.353 2.13702 -237.679 36.0846 -119.353 36.0841 -1.38308 GPRESSURE: 9010000 16.3867 -60.6026 -162.542 -79.2031 -201.052 75.1616 -81.783 8.35293 22.2316 PRESSAVG: 9010000 -4.84477 22.0953 -4.07936 22.0953 0.645013 18.7051 -4.07937 18.7051 2.49666 GPRESSAVG: 9010000 -5.02563 22.4271 -3.96641 21.6968 0.611048 18.5872 -3.97004 18.7581 2.47096 TIMING: 9010000 CPU: 23694.7, 0.00259481/step Wall: 23694.7, 0.00259481/step, 0.713571 hours remaining, 211.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9010000 664.0770 1893.4482 1841.4476 106.3192 -212421.0444 17946.9508 0.0000 0.0000 34404.4327 -155564.3689 297.8418 -189968.8016 -155478.5600 299.8546 -89.6963 -54.1447 562896.4343 -0.5677 -0.6479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9010000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9010000 WRITING COORDINATES TO RESTART FILE AT STEP 9010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9011000 -81.0148 -1.44422 0.876364 -1.44409 15.7034 -88.368 0.877806 -88.3681 -44.5043 GPRESSURE: 9011000 21.6392 45.2468 -14.7781 11.0886 6.88891 -31.7235 -52.6022 -90.6483 -36.893 PRESSAVG: 9011000 -5.51772 61.0458 -0.152501 61.0457 22.3721 4.25291 -0.152516 4.2529 -11.3876 GPRESSAVG: 9011000 -5.46224 61.3372 -0.303452 61.2652 22.6571 4.44007 -0.101478 3.77313 -11.364 TIMING: 9011000 CPU: 23697.3, 0.00268133/step Wall: 23697.3, 0.00268133/step, 0.73662 hours remaining, 211.406250 MB of memory in use. ENERGY: 9011000 638.5990 1885.2525 1842.6041 118.7870 -213062.8175 18209.4459 0.0000 0.0000 34676.9776 -155691.1514 300.2013 -190368.1289 -155597.3450 299.4987 -36.6052 -2.7883 562432.1425 1.8223 1.9436 PRESSURE: 9012000 -355.267 111.766 145.268 111.768 -240.468 107.141 145.269 107.14 -259.052 GPRESSURE: 9012000 -294.19 161.292 185.863 99.2614 -239.9 4.77546 81.0793 78.2394 -225.88 PRESSAVG: 9012000 -14.57 -5.44956 7.58891 -5.44959 17.8701 -17.0641 7.58887 -17.064 -9.94392 GPRESSAVG: 9012000 -14.5653 -5.61503 7.81775 -5.41473 18.1324 -16.603 7.48437 -17.3205 -10.0782 TIMING: 9012000 CPU: 23699.9, 0.00258366/step Wall: 23699.9, 0.00258366/step, 0.70907 hours remaining, 211.406250 MB of memory in use. ENERGY: 9012000 652.0615 1824.7873 1842.2952 99.4906 -212262.6391 17535.3982 0.0000 0.0000 34789.4111 -155519.1952 301.1746 -190308.6063 -155419.4473 299.3617 -284.9289 -253.3233 564649.8439 -2.2146 -2.1704 LDB: ============= START OF LOAD BALANCING ============== 23704.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23704.1 LDB: =============== DONE WITH MIGRATION ================ 23704.1 LDB: ============= START OF LOAD BALANCING ============== 23704.3 LDB: Largest compute 5798 load 0.023225 is 19.3% of average load 0.120342 LDB: Average compute 0.001363 is 1.1% of average load 0.120342 LDB: TIME 23704.3 LOAD: AVG 0.120342 MAX 0.165723 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.465 MB LDB: TIME 23704.3 LOAD: AVG 0.120342 MAX 0.165723 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: TIME 23704.3 LOAD: AVG 0.120342 MAX 0.165723 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23704.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23704.3 PRESSURE: 9013000 -102.328 150.641 -55.6479 150.641 -69.659 55.3851 -55.647 55.3831 64.4935 GPRESSURE: 9013000 -48.3294 249.119 17.3213 148.835 -30.7806 65.4936 -126.425 -31.2095 69.5827 PRESSAVG: 9013000 34.7166 -2.91312 -4.15313 -2.91314 3.28865 -1.98379 -4.15316 -1.98376 -20.2499 GPRESSAVG: 9013000 34.9176 -2.39957 -4.08861 -3.50169 2.88064 -2.70915 -4.3143 -2.04516 -20.0191 TIMING: 9013000 CPU: 23702.5, 0.00260278/step Wall: 23702.5, 0.00260278/step, 0.713595 hours remaining, 212.230469 MB of memory in use. ENERGY: 9013000 636.4430 1876.2511 1816.0110 100.7151 -212849.5006 17990.7853 0.0000 0.0000 34742.6484 -155686.6467 300.7698 -190429.2950 -155583.0930 299.2860 -35.8312 -3.1758 561868.6787 5.9184 5.9264 PRESSURE: 9014000 -159.087 -48.2611 149.003 -48.2612 74.9779 -84.8967 149.003 -84.8966 -166.132 GPRESSURE: 9014000 -94.9687 -36.6644 225.302 -84.9685 84.1614 -44.3531 66.5102 -159.78 -148.144 PRESSAVG: 9014000 -1.24263 -15.4531 -29.7584 -15.4532 28.6528 6.75877 -29.7584 6.75876 -1.1505 GPRESSAVG: 9014000 -1.3751 -15.707 -30.0399 -14.9642 28.8347 7.16177 -29.4784 6.38071 -1.22568 TIMING: 9014000 CPU: 23705.1, 0.00259274/step Wall: 23705.1, 0.00259274/step, 0.710123 hours remaining, 212.375000 MB of memory in use. ENERGY: 9014000 609.6977 1881.8685 1823.5623 99.7336 -212866.1361 18167.6110 0.0000 0.0000 34683.7602 -155599.9028 300.2600 -190283.6630 -155504.6864 300.2330 -83.4136 -52.9838 564287.0958 8.7532 8.7446 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9015000 WRITING COORDINATES TO RESTART FILE AT STEP 9015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9015000 -222.132 50.9946 -3.49753 50.994 -94.0802 49.079 -3.49686 49.0783 -84.3861 GPRESSURE: 9015000 -213.345 72.5032 1.4921 25.0256 -69.5429 148.548 12.6363 -30.3636 -18.5113 PRESSAVG: 9015000 -55.6194 -2.47549 2.7396 -2.4755 12.3186 19.945 2.73961 19.945 45.9136 GPRESSAVG: 9015000 -55.5237 -2.83093 2.65651 -2.17684 12.0803 19.8779 2.73378 20.3765 45.9116 TIMING: 9015000 CPU: 23708.8, 0.00369008/step Wall: 23708.8, 0.00369008/step, 1.00965 hours remaining, 212.375000 MB of memory in use. ENERGY: 9015000 653.7820 1907.9273 1845.8748 106.7673 -212596.4699 17939.5432 0.0000 0.0000 34688.4160 -155454.1592 300.3003 -190142.5752 -155362.0761 299.5892 -133.5326 -100.4665 562689.3451 0.8710 0.8227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9015000 PRESSURE: 9016000 64.6094 105.543 -159.446 105.543 82.1346 -49.2771 -159.445 -49.277 107.959 GPRESSURE: 9016000 88.3449 160.064 -161.555 53.3462 117.128 -61.0297 -118.561 -96.346 141.497 PRESSAVG: 9016000 3.06942 6.29061 11.5465 6.29061 -21.2636 1.06166 11.5465 1.06163 31.2546 GPRESSAVG: 9016000 2.74194 6.50581 11.6349 6.06597 -21.0579 1.2107 11.5328 1.36937 31.1792 TIMING: 9016000 CPU: 23711.4, 0.00259402/step Wall: 23711.4, 0.00259402/step, 0.709033 hours remaining, 212.375000 MB of memory in use. ENERGY: 9016000 622.2304 1882.2437 1853.0145 110.6826 -212565.7625 18086.3785 0.0000 0.0000 34359.9714 -155651.2413 297.4569 -190011.2128 -155558.4588 299.7148 84.9010 115.6566 560667.2988 4.3535 4.2878 LDB: ============= START OF LOAD BALANCING ============== 23715.5 LDB: ============== END OF LOAD BALANCING =============== 23715.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23715.5 LDB: ============= START OF LOAD BALANCING ============== 23715.8 LDB: Largest compute 5798 load 0.023739 is 19.7% of average load 0.120401 LDB: Average compute 0.001360 is 1.1% of average load 0.120401 LDB: TIME 23715.8 LOAD: AVG 0.120401 MAX 0.166757 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 214.43 MB LDB: TIME 23715.8 LOAD: AVG 0.120401 MAX 0.166757 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.672 MB LDB: TIME 23715.8 LOAD: AVG 0.120401 MAX 0.166757 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.672 MB LDB: ============== END OF LOAD BALANCING =============== 23715.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23715.8 PRESSURE: 9017000 45.7778 -104.003 19.3664 -104.002 176.384 77.3857 19.3662 77.3858 -87.8509 GPRESSURE: 9017000 103.298 -144.921 62.6963 -42.4633 226.988 77.3453 -20.5877 112.269 -84.4054 PRESSAVG: 9017000 22.0107 -0.478311 2.33349 -0.478305 8.01239 -32.8608 2.33352 -32.8608 -34.5837 GPRESSAVG: 9017000 22.462 -0.526228 2.63607 -0.581753 7.67962 -32.6811 1.66511 -32.8043 -34.488 TIMING: 9017000 CPU: 23714, 0.00260857/step Wall: 23714, 0.00260857/step, 0.712285 hours remaining, 212.261719 MB of memory in use. ENERGY: 9017000 681.7690 1896.6519 1854.2392 102.8923 -213303.1409 18417.8044 0.0000 0.0000 34716.9417 -155632.8425 300.5472 -190349.7842 -155537.3884 299.4317 44.7701 81.9603 561458.6828 -1.5202 -1.4488 PRESSURE: 9018000 -256.263 23.4889 -94.4302 23.4882 89.1722 -74.3469 -94.4313 -74.348 -269.481 GPRESSURE: 9018000 -236.629 -1.87661 -57.3601 -44.1493 114.725 -103.794 -214.961 -15.7119 -220.803 PRESSAVG: 9018000 -34.4557 21.7591 19.6736 21.7591 46.7736 -0.450193 19.6736 -0.450268 -12.1892 GPRESSAVG: 9018000 -34.8083 21.7383 19.2417 21.4879 47.2377 -0.751361 20.2261 -0.34057 -12.3208 TIMING: 9018000 CPU: 23716.6, 0.00259241/step Wall: 23716.6, 0.00259241/step, 0.707153 hours remaining, 212.535156 MB of memory in use. ENERGY: 9018000 640.8430 1896.5353 1820.8760 117.9797 -212418.9543 17628.3100 0.0000 0.0000 34606.6044 -155707.8060 299.5920 -190314.4104 -155617.7513 299.5755 -145.5238 -114.2354 561050.8047 0.0429 0.0362 PRESSURE: 9019000 -9.43168 99.0746 11.9555 99.0731 -260.984 107.888 11.9555 107.888 -52.515 GPRESSURE: 9019000 6.88767 35.4127 53.6831 249.898 -217.384 143.428 29.7918 130.098 -29.8669 PRESSAVG: 9019000 24.8315 -11.407 -29.7443 -11.4071 -22.152 4.39837 -29.7443 4.39835 6.39605 GPRESSAVG: 9019000 24.9388 -11.354 -29.1627 -10.8432 -22.2982 4.6263 -29.9878 4.2423 6.41953 TIMING: 9019000 CPU: 23719.2, 0.0025841/step Wall: 23719.2, 0.0025841/step, 0.704167 hours remaining, 212.648438 MB of memory in use. ENERGY: 9019000 672.6155 1898.0052 1829.3926 106.1367 -213169.9199 18103.4901 0.0000 0.0000 34557.5229 -156002.7569 299.1671 -190560.2798 -155913.0559 298.9547 -107.6435 -80.1211 562530.9449 3.0252 3.0200 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9020000 WRITING COORDINATES TO RESTART FILE AT STEP 9020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9020000 -53.9795 -43.022 -143.89 -43.0222 -4.6355 114.421 -143.891 114.421 -72.0259 GPRESSURE: 9020000 17.914 10.9055 -123.339 67.3184 13.0107 58.3362 -161.544 100.369 -59.4799 PRESSAVG: 9020000 28.6269 -8.93045 11.1083 -8.93049 -9.53442 33.4171 11.1083 33.4171 -6.72462 GPRESSAVG: 9020000 28.5039 -8.71307 10.9278 -9.04562 -9.45934 33.2106 11.0188 33.0724 -6.7547 TIMING: 9020000 CPU: 23721.8, 0.00260288/step Wall: 23721.8, 0.00260288/step, 0.708561 hours remaining, 212.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9020000 664.5381 1901.5560 1836.2386 106.1445 -213476.0267 18292.1200 0.0000 0.0000 34659.3852 -156016.0443 300.0490 -190675.4294 -155928.6083 298.2727 -43.5470 -9.5184 562476.2953 4.1226 4.0966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9020000 LDB: ============= START OF LOAD BALANCING ============== 23725.9 LDB: ============== END OF LOAD BALANCING =============== 23725.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23725.9 LDB: ============= START OF LOAD BALANCING ============== 23726.2 LDB: Largest compute 5798 load 0.024160 is 20.1% of average load 0.120343 LDB: Average compute 0.001360 is 1.1% of average load 0.120343 LDB: TIME 23726.2 LOAD: AVG 0.120343 MAX 0.168397 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 23726.2 LOAD: AVG 0.120343 MAX 0.168397 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 23726.2 LOAD: AVG 0.120343 MAX 0.168397 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23726.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23726.2 PRESSURE: 9021000 -213.838 -252.954 24.4829 -252.954 57.2286 -77.5139 24.4836 -77.5144 -38.296 GPRESSURE: 9021000 -145.363 -100.855 -10.8144 -297.13 54.4657 -40.8536 81.8279 -98.3928 0.603324 PRESSAVG: 9021000 0.299726 -37.2087 -14.5574 -37.2087 9.06379 -10.5274 -14.5574 -10.5275 -0.770401 GPRESSAVG: 9021000 0.465647 -37.0699 -14.2872 -37.285 9.03999 -10.5809 -14.2748 -10.5117 -0.85118 TIMING: 9021000 CPU: 23724.4, 0.00261089/step Wall: 23724.4, 0.00261089/step, 0.710018 hours remaining, 211.277344 MB of memory in use. ENERGY: 9021000 668.6021 1839.2433 1860.4163 101.9310 -212997.7934 18134.8749 0.0000 0.0000 34469.5545 -155923.1713 298.4056 -190392.7258 -155830.5087 299.0087 -64.9686 -30.0981 562468.2719 2.8644 2.8848 PRESSURE: 9022000 -134.361 146.877 194.573 146.877 -248.965 -88.0348 194.574 -88.035 152.183 GPRESSURE: 9022000 -157.941 118.842 243.127 163.207 -161.818 -116.306 141.614 -44.6117 186.796 PRESSAVG: 9022000 -5.3258 -8.06081 19.9878 -8.06081 10.3451 -7.69598 19.9878 -7.69603 -7.32273 GPRESSAVG: 9022000 -5.55646 -8.48775 20.0347 -8.16737 10.3024 -7.49545 19.9934 -7.57126 -7.08446 TIMING: 9022000 CPU: 23727, 0.00258425/step Wall: 23727, 0.00258425/step, 0.702055 hours remaining, 211.277344 MB of memory in use. ENERGY: 9022000 642.3860 1839.4116 1862.0133 93.3421 -212997.0624 18116.0275 0.0000 0.0000 34575.3916 -155868.4903 299.3218 -190443.8819 -155773.1402 298.2701 -77.0475 -44.3210 562844.6741 -0.7678 -0.7795 PRESSURE: 9023000 -25.3579 -196.042 -91.6131 -196.042 -18.6434 21.3396 -91.6149 21.3394 -7.86944 GPRESSURE: 9023000 -6.76012 -173.193 3.11725 -110.531 25.6621 54.5418 -106.76 -6.74731 24.8529 PRESSAVG: 9023000 -7.0648 15.8462 16.2607 15.8462 51.7317 7.28078 16.2607 7.28081 -19.3296 GPRESSAVG: 9023000 -7.15696 16.2084 16.4016 16.0029 51.8976 7.65597 16.2035 7.13866 -19.294 TIMING: 9023000 CPU: 23729.6, 0.00259355/step Wall: 23729.6, 0.00259355/step, 0.70386 hours remaining, 211.277344 MB of memory in use. ENERGY: 9023000 670.9710 1866.6254 1859.8395 110.3344 -213077.1290 18303.8878 0.0000 0.0000 34635.6812 -155629.7899 299.8438 -190265.4710 -155537.8431 299.6305 -17.2902 14.5849 562128.0145 8.4458 8.4822 PRESSURE: 9024000 -138.812 171.376 -94.9836 171.375 -108.595 -47.2004 -94.9836 -47.1999 -88.641 GPRESSURE: 9024000 -140.074 154.492 -91.5575 87.8571 -60.6431 -91.2011 -129.354 33.0544 -50.3489 PRESSAVG: 9024000 -4.06384 5.41554 4.53914 5.41552 3.95657 -20.0831 4.53913 -20.0831 5.00367 GPRESSAVG: 9024000 -4.12472 5.49793 4.18467 5.24909 3.98687 -20.3769 4.89515 -19.6868 5.14867 TIMING: 9024000 CPU: 23732.2, 0.00258945/step Wall: 23732.2, 0.00258945/step, 0.70203 hours remaining, 211.277344 MB of memory in use. ENERGY: 9024000 655.9446 1913.1015 1860.4862 108.9574 -212638.2254 18025.4402 0.0000 0.0000 34411.5128 -155662.7826 297.9031 -190074.2954 -155567.6678 299.8882 -112.0162 -83.6885 563027.1964 1.6321 1.6703 LDB: ============= START OF LOAD BALANCING ============== 23736.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23736.3 LDB: =============== DONE WITH MIGRATION ================ 23736.3 LDB: ============= START OF LOAD BALANCING ============== 23736.6 LDB: Largest compute 5798 load 0.024321 is 20.2% of average load 0.120344 LDB: Average compute 0.001363 is 1.1% of average load 0.120344 LDB: TIME 23736.6 LOAD: AVG 0.120344 MAX 0.166276 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.793 MB LDB: TIME 23736.6 LOAD: AVG 0.120344 MAX 0.166276 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.816 MB LDB: TIME 23736.6 LOAD: AVG 0.120344 MAX 0.166276 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.816 MB LDB: ============== END OF LOAD BALANCING =============== 23736.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23736.6 PRESSURE: 9025000 104.274 -31.465 27.9899 -31.4651 -251.317 -143.116 27.9892 -143.115 -329.844 GPRESSURE: 9025000 108.969 -116.366 -57.4164 7.25329 -253.988 -127.268 19.3742 -121.943 -243.716 PRESSAVG: 9025000 -0.911369 -16.7076 -39.7474 -16.7076 -7.60835 -31.4998 -39.7474 -31.4997 11.2296 GPRESSAVG: 9025000 -0.835073 -16.8921 -39.7449 -16.4443 -7.89485 -31.5444 -39.8694 -31.4062 11.5117 TIMING: 9025000 CPU: 23734.8, 0.00260439/step Wall: 23734.8, 0.00260439/step, 0.705356 hours remaining, 212.007812 MB of memory in use. ENERGY: 9025000 676.1082 1840.0509 1870.2220 95.0780 -212751.0717 18007.7864 0.0000 0.0000 34419.8987 -155841.9276 297.9757 -190261.8263 -155737.8687 298.7734 -158.9621 -129.5784 563057.4195 0.9033 0.9273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9025000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9025000 WRITING COORDINATES TO RESTART FILE AT STEP 9025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9026000 29.2655 22.1755 -43.4822 22.176 261.676 -32.402 -43.481 -32.4019 -292.933 GPRESSURE: 9026000 95.8947 15.6941 94.1228 74.9397 265.559 52.4346 -212.72 -105.772 -259.003 PRESSAVG: 9026000 -24.256 20.1883 20.4226 20.1883 22.4673 3.48755 20.4226 3.48755 -3.45631 GPRESSAVG: 9026000 -24.2898 20.0519 20.5736 20.2165 22.7284 3.60323 20.1844 3.20118 -3.81448 TIMING: 9026000 CPU: 23737.4, 0.00265008/step Wall: 23737.4, 0.00265008/step, 0.716995 hours remaining, 212.007812 MB of memory in use. ENERGY: 9026000 674.3888 1878.3250 1829.8988 103.9944 -213132.2097 18253.4181 0.0000 0.0000 34521.4644 -155870.7203 298.8550 -190392.1847 -155776.2714 298.8864 -0.6640 34.1501 561798.1554 -1.7483 -1.7919 PRESSURE: 9027000 -223.641 -24.2739 -45.6253 -24.2723 156.408 -31.3647 -45.6248 -31.3649 20.5126 GPRESSURE: 9027000 -112.312 -155.18 -84.5598 9.63625 128.978 29.0255 -43.9985 -93.7175 25.3623 PRESSAVG: 9027000 0.269062 -13.6432 5.33623 -13.6432 30.385 7.14754 5.33628 7.14763 -2.56952 GPRESSAVG: 9027000 0.109548 -13.6258 5.12228 -13.4249 30.5991 7.21889 5.66506 7.01499 -2.78286 TIMING: 9027000 CPU: 23740, 0.0025799/step Wall: 23740, 0.0025799/step, 0.697289 hours remaining, 212.007812 MB of memory in use. ENERGY: 9027000 624.0647 1885.7177 1843.4578 103.3874 -212993.8925 18186.2558 0.0000 0.0000 34683.2024 -155667.8067 300.2551 -190351.0091 -155569.3138 299.8312 -15.5734 14.0092 563025.2506 9.3615 9.3086 PRESSURE: 9028000 -119.521 -11.4436 151.427 -11.4444 -5.13246 68.628 151.427 68.6279 -83.8539 GPRESSURE: 9028000 -55.7838 -89.3881 173.247 67.7398 18.4858 159.451 77.1464 -9.74527 -73.9443 PRESSAVG: 9028000 0.704584 -1.99715 9.38239 -1.99712 2.80584 -19.3273 9.38242 -19.3272 2.34189 GPRESSAVG: 9028000 0.651099 -1.72467 9.56407 -2.43573 2.91488 -19.5618 9.43435 -19.4074 2.33291 TIMING: 9028000 CPU: 23742.6, 0.00259572/step Wall: 23742.6, 0.00259572/step, 0.700844 hours remaining, 212.007812 MB of memory in use. ENERGY: 9028000 601.3048 1910.0475 1813.5875 83.8670 -212656.5898 17999.5034 0.0000 0.0000 34938.9617 -155309.3178 302.4693 -190248.2796 -155213.9755 299.5889 -69.5023 -37.0808 563630.4496 1.9508 1.9663 LDB: ============= START OF LOAD BALANCING ============== 23746.7 LDB: ============== END OF LOAD BALANCING =============== 23746.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23746.7 LDB: ============= START OF LOAD BALANCING ============== 23747 LDB: Largest compute 5798 load 0.022697 is 18.8% of average load 0.120455 LDB: Average compute 0.001358 is 1.1% of average load 0.120455 LDB: TIME 23747 LOAD: AVG 0.120455 MAX 0.167248 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.508 MB LDB: TIME 23747 LOAD: AVG 0.120455 MAX 0.167248 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.512 MB LDB: TIME 23747 LOAD: AVG 0.120455 MAX 0.167248 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.512 MB LDB: ============== END OF LOAD BALANCING =============== 23747 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23747 PRESSURE: 9029000 -91.7093 -172.356 -44.881 -172.357 140.15 -13.3564 -44.8806 -13.3576 1.11031 GPRESSURE: 9029000 -82.8257 -118.585 -26.0511 -167.246 195.404 30.9722 -95.0473 -0.101515 39.8041 PRESSAVG: 9029000 16.54 -13.8296 3.25754 -13.8296 40.6942 -7.95285 3.25752 -7.95282 -57.2278 GPRESSAVG: 9029000 16.6053 -13.922 3.13849 -14.0342 40.6013 -8.00613 2.66743 -7.44177 -57.2501 TIMING: 9029000 CPU: 23745.2, 0.002608/step Wall: 23745.2, 0.002608/step, 0.703436 hours remaining, 212.359375 MB of memory in use. ENERGY: 9029000 629.5517 1887.4845 1828.6429 97.3005 -212095.7542 17923.9169 0.0000 0.0000 34455.2989 -155273.5588 298.2822 -189728.8577 -155181.1990 300.3211 16.5171 50.7941 563311.4876 0.0021 -0.0145 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9030000 WRITING COORDINATES TO RESTART FILE AT STEP 9030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9030000 -21.9569 37.8624 128.958 37.8625 57.2984 -164.621 128.957 -164.619 -241.116 GPRESSURE: 9030000 59.2533 64.8636 136.654 26.6928 68.2398 -222.236 113.441 -127.334 -243.848 PRESSAVG: 9030000 0.933656 -13.5268 -20.5645 -13.5268 -3.25538 0.81754 -20.5645 0.817534 17.8209 GPRESSAVG: 9030000 0.924403 -13.7973 -20.2802 -13.5191 -3.57349 1.2338 -20.3654 0.26213 17.8343 TIMING: 9030000 CPU: 23747.8, 0.00260857/step Wall: 23747.8, 0.00260857/step, 0.702865 hours remaining, 212.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9030000 690.8640 1879.9870 1822.1387 118.5838 -212813.3466 18190.6867 0.0000 0.0000 34423.3539 -155687.7326 298.0056 -190111.0864 -155593.6752 300.2167 -68.5915 -38.7849 561250.1829 5.1664 5.0618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9030000 PRESSURE: 9031000 -125.949 -45.3395 38.5685 -45.3405 107.307 52.2796 38.5693 52.2807 119.276 GPRESSURE: 9031000 -94.7042 -79.6527 64.2067 -87.7159 96.9422 23.0614 7.30881 99.0663 205.811 PRESSAVG: 9031000 -20.7337 -35.4665 -6.05433 -35.4665 32.6874 -33.3765 -6.05432 -33.3765 -27.3248 GPRESSAVG: 9031000 -20.7929 -35.1372 -6.0597 -35.8489 32.7831 -33.3015 -5.93773 -33.5592 -27.3399 TIMING: 9031000 CPU: 23750.4, 0.00258722/step Wall: 23750.4, 0.00258722/step, 0.696392 hours remaining, 212.699219 MB of memory in use. ENERGY: 9031000 615.2688 1906.7714 1813.2848 115.8201 -212747.8530 18172.4507 0.0000 0.0000 34464.1465 -155660.1107 298.3588 -190124.2572 -155568.3206 298.9872 33.5447 69.3497 562355.5580 -5.1237 -5.1165 PRESSURE: 9032000 -78.3625 43.1682 90.3763 43.1686 -233 -64.6229 90.3761 -64.6234 -64.0305 GPRESSURE: 9032000 -64.5408 -31.0404 123.703 81.6687 -169.058 -85.052 31.8156 -53.2582 -45.3012 PRESSAVG: 9032000 -15.4965 -21.7489 2.92735 -21.7489 33.934 -17.6974 2.92733 -17.6974 -29.9937 GPRESSAVG: 9032000 -15.5512 -22.1136 2.4751 -21.6513 33.7062 -18.0194 2.82419 -17.3348 -29.9614 TIMING: 9032000 CPU: 23753, 0.00258057/step Wall: 23753, 0.00258057/step, 0.693886 hours remaining, 212.699219 MB of memory in use. ENERGY: 9032000 658.4896 1874.5521 1836.1675 92.4766 -213079.3173 18133.6563 0.0000 0.0000 34527.3586 -155956.6166 298.9060 -190483.9752 -155866.3033 299.1078 -125.1311 -92.9666 560606.0359 -3.8521 -3.9355 LDB: ============= START OF LOAD BALANCING ============== 23757.1 LDB: ============== END OF LOAD BALANCING =============== 23757.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23757.1 LDB: ============= START OF LOAD BALANCING ============== 23757.4 LDB: Largest compute 5798 load 0.024349 is 20.2% of average load 0.120459 LDB: Average compute 0.001362 is 1.1% of average load 0.120459 LDB: TIME 23757.4 LOAD: AVG 0.120459 MAX 0.164569 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 23757.4 LOAD: AVG 0.120459 MAX 0.164569 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.293 MB LDB: TIME 23757.4 LOAD: AVG 0.120459 MAX 0.164569 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.293 MB LDB: ============== END OF LOAD BALANCING =============== 23757.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23757.4 PRESSURE: 9033000 104.591 35.5055 -9.88745 35.5041 -258.97 37.2357 -9.88722 37.2371 -50.4196 GPRESSURE: 9033000 139.601 7.89807 -60.1827 8.3437 -193.919 13.488 8.94682 34.0259 -46.1401 PRESSAVG: 9033000 12.077 -4.21542 -15.8203 -4.21541 -14.8444 -28.967 -15.8203 -28.967 17.8441 GPRESSAVG: 9033000 12.1314 -4.19874 -16.1798 -4.28701 -14.7159 -28.9992 -15.8846 -29.3459 17.9838 TIMING: 9033000 CPU: 23755.6, 0.00259039/step Wall: 23755.6, 0.00259039/step, 0.695808 hours remaining, 210.953125 MB of memory in use. ENERGY: 9033000 662.1308 1924.3642 1831.9719 105.0579 -213232.3811 18194.7241 0.0000 0.0000 34440.6296 -156073.5024 298.1552 -190514.1320 -155973.0176 299.2048 -68.2663 -33.4862 562279.2976 5.0255 5.1331 PRESSURE: 9034000 -137.451 -95.1056 0.340692 -95.1055 43.7868 -2.126 0.340854 -2.12615 -182.881 GPRESSURE: 9034000 -121.248 -97.9798 -44.34 -107.327 96.3587 41.7582 -29.5451 16.8458 -142.788 PRESSAVG: 9034000 -24.1615 -20.4334 -13.3518 -20.4334 -4.01784 -16.7562 -13.3518 -16.7562 21.9969 GPRESSAVG: 9034000 -24.0683 -20.6765 -13.2285 -20.1349 -4.20741 -16.6548 -13.2616 -16.6326 22.1182 TIMING: 9034000 CPU: 23758.2, 0.00259054/step Wall: 23758.2, 0.00259054/step, 0.695127 hours remaining, 210.964844 MB of memory in use. ENERGY: 9034000 587.9309 1890.6535 1844.6085 116.6538 -213430.9146 18032.3925 0.0000 0.0000 34789.7007 -156168.9747 301.1771 -190958.6754 -156067.6451 298.6337 -92.1819 -55.8924 560831.5849 -2.0608 -2.0525 PRESSURE: 9035000 -163.447 -199.689 -144.24 -199.689 -119.555 -230.254 -144.241 -230.253 -63.1783 GPRESSURE: 9035000 -117.769 -208.367 -75.1321 -148.624 -105.964 -221.186 -213.179 -218.971 -22.0459 PRESSAVG: 9035000 -23.2708 -8.14721 -13.7386 -8.14721 59.6555 -23.3896 -13.7386 -23.3896 -17.3878 GPRESSAVG: 9035000 -23.7152 -7.75336 -13.3609 -8.22108 60.0201 -23.7492 -13.8669 -23.2521 -17.3049 TIMING: 9035000 CPU: 23760.8, 0.00259472/step Wall: 23760.8, 0.00259472/step, 0.695528 hours remaining, 210.964844 MB of memory in use. ENERGY: 9035000 631.4401 1897.4937 1824.0901 110.0278 -213095.4768 18140.8921 0.0000 0.0000 34725.3004 -155766.2325 300.6196 -190491.5329 -155668.3920 298.9187 -115.3934 -81.9261 562114.1582 6.3323 6.3333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9035000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9035000 WRITING COORDINATES TO RESTART FILE AT STEP 9035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9036000 -72.8933 -126.966 -117.977 -126.966 -21.9139 -26.401 -117.976 -26.4001 -68.1411 GPRESSURE: 9036000 -44.8182 -76.8874 -134.755 -44.1693 -46.7324 -64.7556 -141.029 71.0059 30.6005 PRESSAVG: 9036000 -22.8314 -12.7683 25.0139 -12.7683 44.1465 18.184 25.014 18.184 -6.60706 GPRESSAVG: 9036000 -22.6107 -12.7192 24.8443 -12.4651 44.2104 18.471 25.3179 18.236 -6.90838 TIMING: 9036000 CPU: 23763.4, 0.00260859/step Wall: 23763.4, 0.00260859/step, 0.698522 hours remaining, 211.089844 MB of memory in use. ENERGY: 9036000 663.9311 1832.1075 1853.4392 111.6303 -212868.4834 18230.0639 0.0000 0.0000 34705.8996 -155471.4118 300.4516 -190177.3114 -155368.7155 300.0283 -54.3161 -20.3167 563902.4482 4.9027 4.8971 LDB: ============= START OF LOAD BALANCING ============== 23767.5 LDB: ============== END OF LOAD BALANCING =============== 23767.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23767.5 LDB: ============= START OF LOAD BALANCING ============== 23767.8 LDB: Largest compute 5798 load 0.024237 is 20.1% of average load 0.120339 LDB: Average compute 0.001360 is 1.1% of average load 0.120339 LDB: TIME 23767.8 LOAD: AVG 0.120339 MAX 0.166676 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 23767.8 LOAD: AVG 0.120339 MAX 0.166676 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.742 MB LDB: TIME 23767.8 LOAD: AVG 0.120339 MAX 0.166676 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23767.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23767.8 PRESSURE: 9037000 130.772 -83.349 188.229 -83.3484 87.1809 72.2223 188.23 72.224 -31.8379 GPRESSURE: 9037000 162.725 -25.0595 261.993 -188.987 120.341 68.2119 119.774 143.29 -0.72323 PRESSAVG: 9037000 -17.1373 -19.1529 38.2361 -19.1528 -2.76763 -4.21773 38.2361 -4.2177 19.3818 GPRESSAVG: 9037000 -17.0764 -19.1955 38.1572 -19.3635 -3.01594 -4.32582 38.2016 -4.31202 19.6926 TIMING: 9037000 CPU: 23766, 0.00260004/step Wall: 23766, 0.00260004/step, 0.69551 hours remaining, 211.660156 MB of memory in use. ENERGY: 9037000 627.8041 1870.3700 1842.8236 118.1456 -213315.5050 18321.0166 0.0000 0.0000 34701.7086 -155833.6366 300.4154 -190535.3452 -155744.7298 299.1836 62.0382 94.1142 562407.8382 -0.1744 -0.1333 PRESSURE: 9038000 -37.2079 3.92238 72.1958 3.9228 45.836 89.6886 72.1974 89.6884 -13.5797 GPRESSURE: 9038000 -10.0163 43.2018 106.081 -20.4095 83.2109 65.4563 86.9657 36.2764 35.071 PRESSAVG: 9038000 8.31045 -1.47411 -6.88189 -1.47408 12.0403 -16.9463 -6.88186 -16.9463 8.38413 GPRESSAVG: 9038000 8.1971 -1.15181 -6.89032 -1.52949 12.4214 -16.9981 -6.50765 -16.6004 8.17511 TIMING: 9038000 CPU: 23768.5, 0.00258246/step Wall: 23768.5, 0.00258246/step, 0.690089 hours remaining, 211.726562 MB of memory in use. ENERGY: 9038000 696.8240 1922.3336 1827.5600 117.8044 -212699.1866 18153.1090 0.0000 0.0000 34711.7395 -155269.8161 300.5022 -189981.5556 -155176.3193 300.1039 -1.6506 36.0885 561956.1791 9.5783 9.5979 PRESSURE: 9039000 -226.732 -80.3997 -147.412 -80.3994 -178.927 4.02002 -147.412 4.01928 -12.9307 GPRESSURE: 9039000 -137.233 -110.969 -168.243 -88.2255 -149.553 -33.4494 -15.2472 59.9898 -27.8941 PRESSAVG: 9039000 8.42818 -12.4865 45.0554 -12.4865 -32.503 -15.0204 45.0554 -15.0204 11.1566 GPRESSAVG: 9039000 8.93128 -12.7727 44.8527 -12.3579 -32.6777 -14.7821 44.7035 -15.2884 11.1735 TIMING: 9039000 CPU: 23771.1, 0.00258736/step Wall: 23771.1, 0.00258736/step, 0.690682 hours remaining, 211.726562 MB of memory in use. ENERGY: 9039000 643.2440 1878.7799 1835.5825 110.2457 -212489.0724 18024.5452 0.0000 0.0000 34531.2384 -155465.4369 298.9396 -189996.6753 -155363.7309 300.7344 -139.5301 -104.8932 562594.2494 -4.3061 -4.1910 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9040000 WRITING COORDINATES TO RESTART FILE AT STEP 9040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9040000 273.744 -36.1191 -211.706 -36.1203 -190.857 -158.697 -211.706 -158.697 -90.4136 GPRESSURE: 9040000 231.1 -99.5012 -136.127 -87.8588 -70.9052 -72.4036 -281.488 -182.234 -74.8434 PRESSAVG: 9040000 22.3039 -22.2193 3.061 -22.2192 -34.8365 -8.01032 3.06101 -8.01028 40.4433 GPRESSAVG: 9040000 22.2459 -22.5639 3.54583 -21.8855 -34.6238 -7.83168 2.83387 -7.84889 40.4361 TIMING: 9040000 CPU: 23773.9, 0.00280919/step Wall: 23773.9, 0.00280919/step, 0.749118 hours remaining, 211.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9040000 654.8148 1843.2419 1832.5182 107.8490 -212965.1207 18164.3588 0.0000 0.0000 34738.1296 -155624.2084 300.7307 -190362.3380 -155526.3635 299.6092 -2.5088 28.4504 562027.9297 9.3035 9.3527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9040000 LDB: ============= START OF LOAD BALANCING ============== 23778.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23778.1 LDB: =============== DONE WITH MIGRATION ================ 23778.1 LDB: ============= START OF LOAD BALANCING ============== 23778.3 LDB: Largest compute 5798 load 0.024965 is 20.7% of average load 0.120398 LDB: Average compute 0.001360 is 1.1% of average load 0.120398 LDB: TIME 23778.3 LOAD: AVG 0.120398 MAX 0.167032 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.891 MB LDB: TIME 23778.3 LOAD: AVG 0.120398 MAX 0.167032 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: TIME 23778.3 LOAD: AVG 0.120398 MAX 0.167032 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: ============== END OF LOAD BALANCING =============== 23778.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23778.4 PRESSURE: 9041000 -291.686 90.6705 71.2252 90.6685 -85.2741 108.254 71.2258 108.254 -63.5814 GPRESSURE: 9041000 -205.166 -3.49715 43.5382 108.023 -54.3003 101.135 91.3626 136.322 -66.5501 PRESSAVG: 9041000 18.184 2.98437 -10.4019 2.98441 11.9128 -16.5792 -10.402 -16.5792 -28.639 GPRESSAVG: 9041000 17.976 3.55073 -10.6343 2.57935 11.9462 -16.7833 -10.2286 -16.6722 -28.6057 TIMING: 9041000 CPU: 23776.5, 0.0026009/step Wall: 23776.5, 0.0026009/step, 0.692851 hours remaining, 210.023438 MB of memory in use. ENERGY: 9041000 652.3969 1869.1780 1818.1910 118.6293 -212695.3186 17984.3211 0.0000 0.0000 34657.5860 -155595.0163 300.0334 -190252.6024 -155494.8171 299.3510 -146.8473 -108.6721 562040.1441 0.4860 0.4388 PRESSURE: 9042000 -134.879 42.2718 9.69808 42.2706 -58.3353 -109.06 9.69828 -109.061 -83.083 GPRESSURE: 9042000 -154.013 113.63 -42.4034 22.6422 -2.98267 -67.0875 -15.4126 -188.944 -28.2557 PRESSAVG: 9042000 -4.96307 31.6568 21.7785 31.6568 -23.8137 -7.67581 21.7785 -7.67577 20.4549 GPRESSAVG: 9042000 -4.94806 31.2642 21.4694 31.8786 -23.998 -7.59312 21.7218 -7.70125 20.4813 TIMING: 9042000 CPU: 23779.1, 0.00258566/step Wall: 23779.1, 0.00258566/step, 0.688072 hours remaining, 210.023438 MB of memory in use. ENERGY: 9042000 649.9127 1863.8958 1843.9200 118.0194 -212915.1453 18141.7993 0.0000 0.0000 34464.6136 -155832.9845 298.3628 -190297.5981 -155745.7205 299.4541 -92.0989 -61.7503 562208.6847 -2.7739 -2.8216 PRESSURE: 9043000 -47.3204 67.207 -66.8772 67.2075 -117.498 -232.279 -66.8787 -232.279 158.969 GPRESSURE: 9043000 -40.3761 108.681 29.2625 66.0898 -35.4514 -259.003 -64.5655 -185.371 170.85 PRESSAVG: 9043000 -3.26119 16.7591 -22.723 16.7591 16.4855 -28.0506 -22.723 -28.0506 14.0987 GPRESSAVG: 9043000 -3.09373 17.0774 -22.2999 16.6553 16.5506 -28.1227 -23.0987 -28.2214 13.8092 TIMING: 9043000 CPU: 23781.7, 0.00257252/step Wall: 23781.7, 0.00257252/step, 0.683862 hours remaining, 210.023438 MB of memory in use. ENERGY: 9043000 644.3164 1919.2348 1851.3562 99.3896 -212831.5759 18126.4799 0.0000 0.0000 34573.7401 -155617.0590 299.3075 -190190.7991 -155523.0914 299.2999 -1.9499 31.6742 563387.3799 9.1077 9.0887 PRESSURE: 9044000 -151.479 -123.742 -74.2214 -123.741 -239.785 -27.2407 -74.2212 -27.2406 -48.9555 GPRESSURE: 9044000 -105.73 -55.4496 -9.77132 -168.77 -170.293 -40.0177 -123.14 -38.4279 -61.3905 PRESSAVG: 9044000 -13.7849 11.5824 2.38667 11.5824 3.05322 -4.06754 2.38666 -4.06758 7.56815 GPRESSAVG: 9044000 -13.8503 11.8347 2.34322 11.5568 3.10345 -4.04461 2.73379 -3.36427 7.68965 TIMING: 9044000 CPU: 23784.3, 0.00258343/step Wall: 23784.3, 0.00258343/step, 0.686044 hours remaining, 210.023438 MB of memory in use. ENERGY: 9044000 631.5501 1838.0726 1849.8796 108.6497 -212684.7896 17833.3032 0.0000 0.0000 34713.0243 -155710.3101 300.5133 -190423.3343 -155613.6677 299.2482 -146.7398 -112.4711 563204.4176 -1.0545 -1.0191 LDB: ============= START OF LOAD BALANCING ============== 23788.4 LDB: ============== END OF LOAD BALANCING =============== 23788.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23788.4 LDB: ============= START OF LOAD BALANCING ============== 23788.7 LDB: Largest compute 5798 load 0.025454 is 21.1% of average load 0.120359 LDB: Average compute 0.001363 is 1.1% of average load 0.120359 LDB: TIME 23788.7 LOAD: AVG 0.120359 MAX 0.168092 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.59 MB LDB: TIME 23788.7 LOAD: AVG 0.120359 MAX 0.168092 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.59 MB LDB: TIME 23788.7 LOAD: AVG 0.120359 MAX 0.168092 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.59 MB LDB: ============== END OF LOAD BALANCING =============== 23788.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23788.7 PRESSURE: 9045000 130.504 -150.997 -154.035 -150.997 -98.4064 -75.3201 -154.036 -75.3185 61.2077 GPRESSURE: 9045000 142.413 -124.485 -157.757 -117.803 -44.4256 -106.268 -258.128 -121.484 86.4001 PRESSAVG: 9045000 27.8048 -8.9784 -13.033 -8.97838 -16.1337 -3.43936 -13.033 -3.43934 -3.66158 GPRESSAVG: 9045000 27.8381 -9.27746 -12.5674 -8.85392 -15.9096 -3.17434 -13.5777 -3.74531 -3.84342 TIMING: 9045000 CPU: 23786.9, 0.00259885/step Wall: 23786.9, 0.00259885/step, 0.689416 hours remaining, 212.429688 MB of memory in use. ENERGY: 9045000 636.4717 1873.8363 1830.9241 121.4873 -212949.5517 18423.7818 0.0000 0.0000 34541.2825 -155521.7680 299.0265 -190063.0505 -155430.9314 299.7948 31.1019 61.4625 562261.2746 2.6698 2.6950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9045000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9045000 WRITING COORDINATES TO RESTART FILE AT STEP 9045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9046000 -164.924 -2.44277 -21.6118 -2.44236 -8.06502 11.8373 -21.6106 11.837 -140.605 GPRESSURE: 9046000 -154.183 -37.8699 -105.757 -1.7483 73.2026 53.7074 29.587 81.7503 -138.825 PRESSAVG: 9046000 -10.5892 -21.3106 -16.6675 -21.3106 -7.77687 -11.9866 -16.6675 -11.9867 15.4717 GPRESSAVG: 9046000 -10.7281 -20.9062 -17.0669 -21.3263 -8.04592 -12.1674 -16.5262 -11.7971 15.6554 TIMING: 9046000 CPU: 23789.5, 0.00259654/step Wall: 23789.5, 0.00259654/step, 0.688084 hours remaining, 212.632812 MB of memory in use. ENERGY: 9046000 640.7069 1884.6874 1780.8027 100.6448 -212751.3581 17991.7730 0.0000 0.0000 34583.4019 -155769.3414 299.3912 -190352.7433 -155670.7103 299.8411 -104.5315 -73.2684 562281.6090 -0.9648 -1.0395 PRESSURE: 9047000 -45.406 257.667 23.8219 257.667 -127.583 -53.5266 23.8214 -53.5268 78.2671 GPRESSURE: 9047000 -40.1186 206.476 84.1026 259.757 -141.732 33.8395 35.3402 -22.4324 192.325 PRESSAVG: 9047000 -7.70381 -18.1114 0.141696 -18.1114 6.07345 -2.77923 0.141711 -2.77927 -4.81576 GPRESSAVG: 9047000 -7.78585 -18.1495 0.388227 -18.267 6.12997 -2.53939 0.362722 -3.17561 -4.94251 TIMING: 9047000 CPU: 23792.1, 0.00258224/step Wall: 23792.1, 0.00258224/step, 0.683577 hours remaining, 212.632812 MB of memory in use. ENERGY: 9047000 610.9733 1848.5716 1840.0684 102.0161 -212832.3926 18039.6226 0.0000 0.0000 34574.7353 -155816.4052 299.3161 -190391.1406 -155723.3352 298.5946 -31.5741 3.4914 561826.4446 -2.1487 -2.1995 PRESSURE: 9048000 -85.946 -58.4293 -90.2647 -58.4313 -146.994 -79.0966 -90.2649 -79.0973 -5.03961 GPRESSURE: 9048000 -33.3213 -130.195 -112.469 44.9218 -98.6102 -52.2907 -84.7047 -132.3 1.69872 PRESSAVG: 9048000 -16.3247 -18.873 -6.77491 -18.873 15.7089 -27.6733 -6.77489 -27.6733 -5.45345 GPRESSAVG: 9048000 -16.3516 -18.8148 -6.75544 -18.4932 15.6073 -27.3918 -6.54354 -28.0979 -5.51489 TIMING: 9048000 CPU: 23794.7, 0.00259036/step Wall: 23794.7, 0.00259036/step, 0.685006 hours remaining, 212.632812 MB of memory in use. ENERGY: 9048000 631.1614 1910.2720 1820.1250 97.7917 -212688.8304 17932.1396 0.0000 0.0000 34605.2335 -155692.1072 299.5802 -190297.3407 -155595.8788 299.1004 -79.3265 -43.4109 562250.4417 -2.0231 -2.0864 LDB: ============= START OF LOAD BALANCING ============== 23798.8 LDB: ============== END OF LOAD BALANCING =============== 23798.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23798.8 LDB: ============= START OF LOAD BALANCING ============== 23799.1 LDB: Largest compute 5798 load 0.025094 is 20.9% of average load 0.120344 LDB: Average compute 0.001361 is 1.1% of average load 0.120344 LDB: TIME 23799.1 LOAD: AVG 0.120344 MAX 0.16784 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 23799.1 LOAD: AVG 0.120344 MAX 0.16784 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 23799.1 LOAD: AVG 0.120344 MAX 0.16784 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: ============== END OF LOAD BALANCING =============== 23799.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23799.1 PRESSURE: 9049000 -165.013 7.50674 8.50682 7.50551 -58.444 36.151 8.50764 36.1518 115.685 GPRESSURE: 9049000 -159.324 -3.3291 -65.6111 20.5116 -46.8001 9.718 -12.9373 43.3168 197.898 PRESSAVG: 9049000 -32.0191 -9.67067 -5.11867 -9.67065 18.6782 -12.083 -5.11865 -12.083 13.9073 GPRESSAVG: 9049000 -31.7075 -9.93118 -5.42376 -9.82558 18.4632 -12.9438 -5.51234 -11.7158 13.7512 TIMING: 9049000 CPU: 23797.3, 0.00260083/step Wall: 23797.3, 0.00260083/step, 0.687052 hours remaining, 210.757812 MB of memory in use. ENERGY: 9049000 642.4414 1869.8792 1841.5052 107.7337 -212773.5255 18091.4620 0.0000 0.0000 34551.8863 -155668.6177 299.1183 -190220.5040 -155573.2960 299.7223 -35.9239 -2.7420 561832.3434 0.1888 0.1690 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9050000 WRITING COORDINATES TO RESTART FILE AT STEP 9050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9050000 48.1537 -62.4203 8.40885 -62.4195 -91.2079 50.1903 8.40814 50.1906 -260.86 GPRESSURE: 9050000 35.9899 -22.322 -20.1766 -75.509 -5.83172 93.7889 4.21421 -68.7639 -214.815 PRESSAVG: 9050000 17.9012 0.2893 -14.8335 0.289309 -3.11511 -3.53232 -14.8335 -3.53227 -8.60526 GPRESSAVG: 9050000 17.832 0.690224 -14.7056 0.106838 -2.78742 -3.36057 -14.7254 -3.83451 -8.6368 TIMING: 9050000 CPU: 23799.9, 0.00259602/step Wall: 23799.9, 0.00259602/step, 0.685061 hours remaining, 210.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9050000 635.3167 1905.8182 1833.2998 108.9528 -212844.7634 18165.7084 0.0000 0.0000 34399.3388 -155796.3287 297.7977 -190195.6674 -155697.8582 298.7953 -101.3047 -61.5524 562769.2504 2.0603 2.1359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9050000 WRITING VELOCITIES TO RESTART FILE AT STEP 9050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9051000 200.063 -75.8608 66.3402 -75.8606 -112.558 -60.8242 66.3406 -60.8244 14.3278 GPRESSURE: 9051000 219.365 -78.1894 71.7264 -120.903 -20.2005 -104.121 69.6982 -62.3166 -7.54853 PRESSAVG: 9051000 10.9374 -8.91653 -6.86593 -8.91656 8.00292 0.782774 -6.86595 0.782801 -4.4997 GPRESSAVG: 9051000 10.7817 -8.87927 -6.95446 -9.09656 7.89651 0.425029 -6.93993 0.90723 -4.2543 TIMING: 9051000 CPU: 23802.5, 0.00260045/step Wall: 23802.5, 0.00260045/step, 0.685506 hours remaining, 210.968750 MB of memory in use. ENERGY: 9051000 634.0841 1924.1415 1815.4327 107.7712 -213107.5643 18224.9071 0.0000 0.0000 34634.7089 -155766.5187 299.8353 -190401.2276 -155676.4945 299.3094 33.9441 63.8719 562368.2057 4.8135 4.8080 PRESSURE: 9052000 -0.98934 -81.7635 -181.72 -81.764 -212.737 19.6359 -181.719 19.6363 67.6484 GPRESSURE: 9052000 56.2844 -148.057 -193.341 26.7949 -160.799 29.4903 -168.873 31.8645 61.5524 PRESSAVG: 9052000 19.208 -30.311 24.8915 -30.311 -0.217858 -0.680233 24.8915 -0.680207 -12.2529 GPRESSAVG: 9052000 19.0908 -30.2487 24.7501 -30.0722 -0.11852 -0.399943 24.9981 -0.694792 -12.4541 TIMING: 9052000 CPU: 23805, 0.00259351/step Wall: 23805, 0.00259351/step, 0.682958 hours remaining, 210.968750 MB of memory in use. ENERGY: 9052000 603.7695 1946.6384 1816.6172 99.2918 -212720.7053 18073.8459 0.0000 0.0000 34780.3843 -155400.1581 301.0965 -190180.5424 -155300.6599 299.6915 -48.6927 -14.3208 563614.5492 2.2457 2.1727 LDB: ============= START OF LOAD BALANCING ============== 23809.2 LDB: ============== END OF LOAD BALANCING =============== 23809.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23809.2 LDB: ============= START OF LOAD BALANCING ============== 23809.4 LDB: Largest compute 5798 load 0.023024 is 19.1% of average load 0.120398 LDB: Average compute 0.001364 is 1.1% of average load 0.120398 LDB: TIME 23809.5 LOAD: AVG 0.120398 MAX 0.164988 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.797 MB LDB: TIME 23809.5 LOAD: AVG 0.120398 MAX 0.164988 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.797 MB LDB: TIME 23809.5 LOAD: AVG 0.120398 MAX 0.164988 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23809.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23809.5 PRESSURE: 9053000 125.256 155.876 -59.3021 155.876 90.2651 43.5901 -59.3019 43.5897 37.2629 GPRESSURE: 9053000 154.423 85.136 -83.5895 211.235 133.708 98.727 28.2334 -36.9681 46.8415 PRESSAVG: 9053000 -7.5093 -34.1869 -20.31 -34.1868 -7.5931 10.3901 -20.31 10.3901 18.2065 GPRESSAVG: 9053000 -7.27266 -34.4767 -20.3211 -34.0059 -7.81054 10.4681 -19.829 10.1757 18.1583 TIMING: 9053000 CPU: 23807.7, 0.00260481/step Wall: 23807.7, 0.00260481/step, 0.685211 hours remaining, 210.765625 MB of memory in use. ENERGY: 9053000 650.8923 1884.8318 1810.4271 106.2415 -212911.8683 18263.7906 0.0000 0.0000 34720.9137 -155474.7712 300.5816 -190195.6849 -155385.6099 300.7189 84.2613 111.6576 562314.3310 1.0347 1.0250 PRESSURE: 9054000 -122.792 -23.8797 -69.7567 -23.8792 -424.453 -62.7528 -69.7563 -62.7539 65.4598 GPRESSURE: 9054000 -69.9056 28.6066 -29.0004 -17.1216 -424.368 -0.0484842 -39.4937 -26.9819 108.837 PRESSAVG: 9054000 -8.29601 -20.2184 20.1448 -20.2184 19.5781 -19.2887 20.1448 -19.2888 4.24098 GPRESSAVG: 9054000 -8.70941 -20.3171 20.3671 -20.5315 19.6752 -19.4855 19.3096 -18.8797 4.33429 TIMING: 9054000 CPU: 23810.2, 0.00259027/step Wall: 23810.2, 0.00259027/step, 0.680664 hours remaining, 210.765625 MB of memory in use. ENERGY: 9054000 675.5168 1873.3431 1839.1728 90.1998 -212527.1420 18011.4897 0.0000 0.0000 34341.7596 -155695.6603 297.2993 -190037.4199 -155600.9559 299.0881 -160.5950 -128.4789 563045.1395 5.1744 5.1000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9055000 WRITING COORDINATES TO RESTART FILE AT STEP 9055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9055000 86.6238 -81.473 63.2817 -81.473 64.42 68.0053 63.2812 68.0038 99.7295 GPRESSURE: 9055000 168.915 -70.9472 -21.7667 -61.5948 88.7379 104.211 31.2451 37.6669 86.0346 PRESSAVG: 9055000 -5.86639 1.11823 21.8885 1.11824 7.4333 -5.41249 21.8885 -5.4125 20.9194 GPRESSAVG: 9055000 -5.53985 1.22558 21.7255 1.02294 7.37089 -5.92402 22.0492 -5.77184 20.8858 TIMING: 9055000 CPU: 23813.4, 0.0031186/step Wall: 23813.4, 0.0031186/step, 0.818633 hours remaining, 210.890625 MB of memory in use. ENERGY: 9055000 604.1428 1832.1986 1848.8855 110.7609 -213088.6745 18394.0926 0.0000 0.0000 34568.9049 -155729.6893 299.2657 -190298.5942 -155633.0212 299.6001 83.5911 114.5624 561450.6948 7.4954 7.5723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9055000 PRESSURE: 9056000 34.0705 178.429 -41.8207 178.429 -36.8575 -88.1432 -41.8212 -88.1423 46.0384 GPRESSURE: 9056000 106.554 158.742 34.6871 129.386 2.97816 -53.2562 -45.3039 -97.3683 26.2974 PRESSAVG: 9056000 42.3777 -2.36773 -6.07975 -2.36774 1.84036 18.0973 -6.07977 18.0973 -40.9892 GPRESSAVG: 9056000 42.047 -2.46269 -5.8987 -2.41835 2.06567 18.138 -6.32982 17.8903 -40.7959 TIMING: 9056000 CPU: 23815.9, 0.00258346/step Wall: 23815.9, 0.00258346/step, 0.677441 hours remaining, 210.890625 MB of memory in use. ENERGY: 9056000 626.7989 1854.8715 1847.7217 103.1017 -213497.9563 18452.4978 0.0000 0.0000 34471.1427 -156141.8220 298.4193 -190612.9647 -156051.0940 298.9818 14.4171 45.2766 561108.6891 1.0763 1.1056 LDB: ============= START OF LOAD BALANCING ============== 23820.1 LDB: ============== END OF LOAD BALANCING =============== 23820.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23820.1 LDB: ============= START OF LOAD BALANCING ============== 23820.3 LDB: Largest compute 5797 load 0.022653 is 18.8% of average load 0.120384 LDB: Average compute 0.001358 is 1.1% of average load 0.120384 LDB: TIME 23820.3 LOAD: AVG 0.120384 MAX 0.167452 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.664 MB LDB: TIME 23820.3 LOAD: AVG 0.120384 MAX 0.167452 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.664 MB LDB: TIME 23820.3 LOAD: AVG 0.120384 MAX 0.167452 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23820.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23820.4 PRESSURE: 9057000 96.868 202.412 -259.892 202.412 43.0435 142.054 -259.893 142.055 236.181 GPRESSURE: 9057000 78.4589 82.8842 -171.728 172.109 129.773 53.4565 -293.073 209.068 269.185 PRESSAVG: 9057000 38.9811 -5.57577 8.31633 -5.57577 -13.3157 3.3665 8.31634 3.36651 -21.9369 GPRESSAVG: 9057000 39.1426 -5.73634 7.87814 -5.48135 -13.4592 2.94974 8.73411 3.5132 -21.9583 TIMING: 9057000 CPU: 23818.5, 0.00260033/step Wall: 23818.5, 0.00260033/step, 0.681142 hours remaining, 212.496094 MB of memory in use. ENERGY: 9057000 655.9221 1859.7810 1830.5311 112.7086 -213335.2244 18441.3964 0.0000 0.0000 34557.6578 -155877.2274 299.1683 -190434.8853 -155780.6866 298.5860 125.3642 159.1392 561404.0110 1.2428 1.2417 PRESSURE: 9058000 14.817 -3.17246 -56.5606 -3.17265 162.132 2.59679 -56.5608 2.59636 26.9589 GPRESSURE: 9058000 88.5896 -101.58 -47.6849 28.7329 174.912 65.7074 -53.4532 -60.8197 29.4391 PRESSAVG: 9058000 2.3616 21.6106 -20.0806 21.6106 10.6889 25.2584 -20.0806 25.2584 -24.8377 GPRESSAVG: 9058000 2.77829 21.4609 -19.9542 21.6378 10.7128 25.5929 -20.2214 25.5255 -25.051 TIMING: 9058000 CPU: 23821.1, 0.00257827/step Wall: 23821.1, 0.00257827/step, 0.674646 hours remaining, 212.566406 MB of memory in use. ENERGY: 9058000 625.2284 1851.0991 1829.8301 100.7892 -212542.0997 17970.4166 0.0000 0.0000 34494.6999 -155670.0364 298.6233 -190164.7363 -155575.2455 299.1475 67.9692 97.6469 561159.6725 -3.9291 -3.8533 PRESSURE: 9059000 175.474 32.1231 22.4693 32.123 -262.633 -59.6549 22.469 -59.6553 109.552 GPRESSURE: 9059000 142.393 42.5198 -16.9182 33.1373 -194.652 -17.6156 2.25465 49.4745 166.986 PRESSAVG: 9059000 11.7065 9.56631 -1.47263 9.56632 5.84492 6.86341 -1.47265 6.86342 6.2694 GPRESSAVG: 9059000 11.2502 9.49731 -1.77721 9.91415 6.02147 7.39352 -2.03025 6.69377 6.84852 TIMING: 9059000 CPU: 23823.7, 0.00258089/step Wall: 23823.7, 0.00258089/step, 0.674617 hours remaining, 212.566406 MB of memory in use. ENERGY: 9059000 628.7050 1823.8089 1850.2258 96.5137 -212877.9516 18098.4166 0.0000 0.0000 34581.2079 -155799.0738 299.3722 -190380.2816 -155699.0250 299.2030 7.4644 38.2427 560655.4208 7.9403 8.0401 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9060000 WRITING COORDINATES TO RESTART FILE AT STEP 9060000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9060000 -168.646 -151.731 -97.402 -151.731 134.754 159.647 -97.4024 159.646 16.792 GPRESSURE: 9060000 -161.788 -122.07 -92.2047 -53.8466 139.897 187.379 -102.809 171.142 94.3936 PRESSAVG: 9060000 23.1024 -12.8931 13.8885 -12.8931 -11.555 -22.6662 13.8885 -22.6662 5.15368 GPRESSAVG: 9060000 23.0691 -12.5618 14.3785 -12.9718 -11.5627 -23.2379 13.8507 -22.2304 4.99048 TIMING: 9060000 CPU: 23826.3, 0.00258891/step Wall: 23826.3, 0.00258891/step, 0.675993 hours remaining, 212.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9060000 646.3916 1962.6958 1826.9939 93.2568 -212705.8490 18118.7145 0.0000 0.0000 34297.1269 -155760.6694 296.9129 -190057.7964 -155674.0752 298.9002 -5.6999 24.1675 562254.1681 5.5670 5.4990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9060000 WRITING VELOCITIES TO RESTART FILE AT STEP 9060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23830.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23830.4 LDB: =============== DONE WITH MIGRATION ================ 23830.4 LDB: ============= START OF LOAD BALANCING ============== 23830.7 LDB: Largest compute 5797 load 0.023575 is 19.6% of average load 0.120362 LDB: Average compute 0.001361 is 1.1% of average load 0.120362 LDB: TIME 23830.7 LOAD: AVG 0.120362 MAX 0.167706 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 23830.7 LOAD: AVG 0.120362 MAX 0.167706 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.324 MB LDB: TIME 23830.7 LOAD: AVG 0.120362 MAX 0.167706 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23830.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23830.7 PRESSURE: 9061000 -135.179 -10.1165 31.0346 -10.1174 -287.835 -121.626 31.0353 -121.626 -68.0861 GPRESSURE: 9061000 -126.852 -44.6366 78.3448 3.26488 -200.02 -55.4909 -9.41113 -133.914 -69.0356 PRESSAVG: 9061000 21.8876 12.7539 6.04407 12.7538 -31.6341 -9.64542 6.04409 -9.64539 1.01932 GPRESSAVG: 9061000 21.7657 12.2994 5.51902 12.5304 -31.7134 -9.8964 6.33984 -10.1569 1.09711 TIMING: 9061000 CPU: 23828.9, 0.00260287/step Wall: 23828.9, 0.00260287/step, 0.678916 hours remaining, 210.316406 MB of memory in use. ENERGY: 9061000 666.9644 1885.5980 1829.3646 109.1246 -213199.8346 18101.0833 0.0000 0.0000 34839.7003 -155767.9993 301.6100 -190607.6995 -155670.4156 299.2839 -163.6999 -131.9694 561076.1900 -2.9091 -2.9502 PRESSURE: 9062000 -85.1873 -53.9851 59.5486 -53.9852 155.498 30.4004 59.5478 30.4001 -173.666 GPRESSURE: 9062000 -56.9877 33.0209 117.059 -121.689 193.472 54.3485 97.3934 -5.93766 -139.428 PRESSAVG: 9062000 -18.2139 -6.45687 1.63953 -6.45687 -4.93709 -15.3346 1.63952 -15.3346 4.76778 GPRESSAVG: 9062000 -18.1858 -6.32151 1.87331 -6.54578 -5.02653 -15.5605 1.59927 -14.8579 4.89416 TIMING: 9062000 CPU: 23831.5, 0.00258335/step Wall: 23831.5, 0.00258335/step, 0.673107 hours remaining, 210.457031 MB of memory in use. ENERGY: 9062000 651.9066 1905.4300 1810.4479 117.5352 -213380.6741 18322.8852 0.0000 0.0000 34522.2564 -156050.2128 298.8618 -190572.4692 -155958.3237 299.0157 -34.4518 -0.9810 562646.1005 -6.1277 -6.1060 PRESSURE: 9063000 -44.1888 -73.1685 -162.519 -73.1678 -204.859 -2.99213 -162.519 -2.99204 -67.4557 GPRESSURE: 9063000 49.9995 -39.0063 -64.1914 -23.5873 -203.259 -88.1489 -66.6311 21.9653 -67.8536 PRESSAVG: 9063000 -39.7056 9.69424 -7.68976 9.69423 40.437 3.17524 -7.68977 3.17523 -13.4266 GPRESSAVG: 9063000 -39.6368 9.65298 -7.7073 9.70178 40.6601 3.57532 -7.68854 2.89256 -13.7325 TIMING: 9063000 CPU: 23834.1, 0.00258049/step Wall: 23834.1, 0.00258049/step, 0.671644 hours remaining, 210.457031 MB of memory in use. ENERGY: 9063000 678.5665 1908.3130 1832.6569 119.5503 -212723.4565 17848.8915 0.0000 0.0000 34583.2962 -155752.1822 299.3903 -190335.4783 -155661.4881 298.8167 -105.5010 -73.7044 560913.1632 -4.2318 -4.2364 PRESSURE: 9064000 17.9334 -188.36 34.062 -188.359 -67.2294 -69.4725 34.062 -69.4743 -32.9056 GPRESSURE: 9064000 36.4421 -158.312 126.114 -209.719 -2.62089 -72.5433 -2.21528 -11.212 -10.5495 PRESSAVG: 9064000 20.1717 -30.2134 0.74144 -30.2134 -38.556 -11.0761 0.741467 -11.0761 27.2286 GPRESSAVG: 9064000 20.2052 -29.9897 0.427383 -30.3187 -38.4603 -10.9668 0.814745 -11.3194 27.2162 TIMING: 9064000 CPU: 23836.6, 0.00258542/step Wall: 23836.6, 0.00258542/step, 0.672209 hours remaining, 210.457031 MB of memory in use. ENERGY: 9064000 627.1664 1871.2746 1820.3952 112.3312 -212813.3826 17980.8659 0.0000 0.0000 34672.2857 -155729.0636 300.1606 -190401.3492 -155634.5800 299.3224 -27.4005 7.7573 560479.3029 2.9481 2.9870 LDB: ============= START OF LOAD BALANCING ============== 23840.8 LDB: ============== END OF LOAD BALANCING =============== 23840.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23840.8 LDB: ============= START OF LOAD BALANCING ============== 23841 LDB: Largest compute 5797 load 0.024413 is 20.3% of average load 0.120367 LDB: Average compute 0.001354 is 1.1% of average load 0.120367 LDB: TIME 23841 LOAD: AVG 0.120367 MAX 0.165793 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 23841 LOAD: AVG 0.120367 MAX 0.165793 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: TIME 23841 LOAD: AVG 0.120367 MAX 0.165793 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23841 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23841.1 PRESSURE: 9065000 -78.3344 44.6428 13.5446 44.6439 51.6098 44.7229 13.5461 44.7236 278.577 GPRESSURE: 9065000 -70.6998 51.6482 -20.4702 18.5968 136.513 169.4 64.4135 -97.28 299.145 PRESSAVG: 9065000 15.6974 0.785605 -5.46841 0.785593 -33.831 -24.2186 -5.46841 -24.2187 -4.78541 GPRESSAVG: 9065000 15.517 1.31998 -5.4385 0.828495 -33.7223 -24.0493 -5.61023 -24.0751 -4.75317 TIMING: 9065000 CPU: 23839.2, 0.00259512/step Wall: 23839.2, 0.00259512/step, 0.674011 hours remaining, 211.726562 MB of memory in use. ENERGY: 9065000 633.0573 1904.6885 1840.4485 96.2097 -213018.2797 18068.1895 0.0000 0.0000 34791.5188 -155684.1675 301.1929 -190475.6863 -155594.5808 299.2447 83.9509 121.6527 560407.1082 -7.6396 -7.6528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9065000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9065000 WRITING COORDINATES TO RESTART FILE AT STEP 9065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9066000 -90.9226 -84.4076 37.1127 -84.4074 -104.338 79.445 37.1116 79.4462 62.9429 GPRESSURE: 9066000 -64.2427 -75.0846 38.0877 -116.354 -104.2 62.1554 80.1098 166.448 119.157 PRESSAVG: 9066000 30.6716 -41.92 18.0976 -41.92 -40.5083 -19.0883 18.0975 -19.0883 10.9656 GPRESSAVG: 9066000 30.5341 -42.3164 18.6253 -41.9715 -40.5884 -19.2633 18.1277 -18.9181 10.7959 TIMING: 9066000 CPU: 23841.8, 0.00259446/step Wall: 23841.8, 0.00259446/step, 0.673119 hours remaining, 211.867188 MB of memory in use. ENERGY: 9066000 657.4847 1914.9716 1867.6780 104.3863 -212934.7488 18214.7822 0.0000 0.0000 34611.3966 -155564.0494 299.6335 -190175.4460 -155474.2129 299.2684 -44.1060 -16.4285 562429.8833 0.3763 0.2472 PRESSURE: 9067000 -100.549 -45.4634 -23.0392 -45.4618 239.262 4.73676 -23.0386 4.73841 -132.977 GPRESSURE: 9067000 -21.5103 -124.7 -36.5724 10.1617 217.043 65.7192 -141.489 38.7146 -82.0635 PRESSAVG: 9067000 5.39003 -26.4483 5.80865 -26.4482 4.23401 -29.8982 5.80865 -29.8983 10.0872 GPRESSAVG: 9067000 5.741 -26.7902 5.60999 -25.8864 4.21617 -30.1694 5.87675 -29.1638 9.86 TIMING: 9067000 CPU: 23844.4, 0.00258113/step Wall: 23844.4, 0.00258113/step, 0.668943 hours remaining, 211.867188 MB of memory in use. ENERGY: 9067000 617.2805 1909.1739 1842.0075 112.6687 -212972.4075 18147.7750 0.0000 0.0000 34664.8215 -155678.6804 300.0960 -190343.5019 -155572.9961 299.3060 1.9118 37.8231 562059.1867 6.5704 6.6057 PRESSURE: 9068000 -76.8163 -160.063 49.5419 -160.063 178.368 -74.4343 49.5415 -74.4352 -49.9485 GPRESSURE: 9068000 -88.3218 -128.709 42.4758 -194.063 179.495 -120.62 102.156 -31.8834 54.3904 PRESSAVG: 9068000 -8.53443 -22.5641 3.92683 -22.5641 -12.3024 -21.5141 3.92683 -21.5141 26.3718 GPRESSAVG: 9068000 -8.70792 -22.4951 4.41906 -22.6877 -12.4065 -20.8041 3.68674 -22.1013 26.5722 TIMING: 9068000 CPU: 23847, 0.00259054/step Wall: 23847, 0.00259054/step, 0.670662 hours remaining, 211.867188 MB of memory in use. ENERGY: 9068000 678.0534 1867.2101 1857.2987 108.0158 -212892.9554 18209.2048 0.0000 0.0000 34589.8917 -155583.2809 299.4474 -190173.1726 -155484.7658 299.3626 17.2011 48.5212 561671.9187 1.8450 1.8193 LDB: ============= START OF LOAD BALANCING ============== 23851.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23851.1 LDB: =============== DONE WITH MIGRATION ================ 23851.1 LDB: ============= START OF LOAD BALANCING ============== 23851.4 LDB: Largest compute 5797 load 0.023951 is 19.9% of average load 0.120388 LDB: Average compute 0.001357 is 1.1% of average load 0.120388 LDB: TIME 23851.4 LOAD: AVG 0.120388 MAX 0.167043 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.883 MB LDB: TIME 23851.4 LOAD: AVG 0.120388 MAX 0.167043 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.961 MB LDB: TIME 23851.4 LOAD: AVG 0.120388 MAX 0.167043 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.961 MB LDB: ============== END OF LOAD BALANCING =============== 23851.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23851.4 PRESSURE: 9069000 -193.092 -51.4698 -70.3108 -51.4701 -109.99 -13.821 -70.3106 -13.8227 168.721 GPRESSURE: 9069000 -91.0818 -40.7012 -96.2276 -46.3297 -105.009 -90.3969 -1.6598 21.628 164.974 PRESSAVG: 9069000 -1.94972 12.0401 7.34541 12.0401 17.8451 19.0202 7.3454 19.0201 -1.93942 GPRESSAVG: 9069000 -1.95971 12.5433 7.13979 11.7482 17.974 18.8074 6.98555 18.9001 -1.99052 TIMING: 9069000 CPU: 23849.6, 0.00259549/step Wall: 23849.6, 0.00259549/step, 0.671222 hours remaining, 212.046875 MB of memory in use. ENERGY: 9069000 683.7467 1904.4781 1820.1000 97.8350 -212866.6366 18159.4399 0.0000 0.0000 34646.7108 -155554.3260 299.9392 -190201.0368 -155458.6277 300.1424 -44.7870 -10.3724 563040.5029 4.6520 4.6746 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9070000 WRITING COORDINATES TO RESTART FILE AT STEP 9070000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9070000 -133.1 -69.5224 -15.0413 -69.521 84.6863 -83.4581 -15.0414 -83.4582 -90.5077 GPRESSURE: 9070000 -134.727 -127.652 -1.12949 29.1378 145.388 -49.6318 -9.81248 -158.599 -53.183 PRESSAVG: 9070000 -37.1882 -18.9743 19.2363 -18.9743 21.6459 -6.03794 19.2363 -6.03793 -9.40993 GPRESSAVG: 9070000 -37.0257 -19.1259 19.0021 -18.645 21.7787 -5.86734 19.7305 -5.4215 -9.47109 TIMING: 9070000 CPU: 23852.4, 0.00279613/step Wall: 23852.4, 0.00279613/step, 0.722332 hours remaining, 212.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9070000 640.1395 1872.7622 1826.0510 95.6093 -212865.5904 18025.3274 0.0000 0.0000 34803.4915 -155602.2095 301.2965 -190405.7010 -155508.4349 299.0126 -46.3071 -14.1738 560858.1058 -8.3174 -8.2393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9070000 WRITING VELOCITIES TO RESTART FILE AT STEP 9070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9071000 78.8751 -177.429 114.442 -177.428 -37.7388 4.59027 114.443 4.59104 -123.885 GPRESSURE: 9071000 117.716 -211.408 20.3021 -102.605 -43.5321 -51.7488 98.2365 77.7997 -57.9122 PRESSAVG: 9071000 -3.13884 -14.9961 -16.576 -14.9961 -9.43896 -6.71743 -16.576 -6.71746 19.4021 GPRESSAVG: 9071000 -3.13781 -14.9388 -16.8171 -15.0945 -9.3743 -7.45334 -16.6977 -6.6584 19.2992 TIMING: 9071000 CPU: 23855, 0.00259091/step Wall: 23855, 0.00259091/step, 0.668599 hours remaining, 212.515625 MB of memory in use. ENERGY: 9071000 662.5884 1827.6526 1834.4031 116.2288 -212653.9650 18211.8532 0.0000 0.0000 34575.3185 -155425.9203 299.3212 -190001.2388 -155330.3034 300.0715 -27.5829 5.4239 562785.3294 2.2748 2.2624 PRESSURE: 9072000 -138.584 31.0931 91.1439 31.0935 162.519 -88.7948 91.1434 -88.7948 -32.6587 GPRESSURE: 9072000 -40.4352 47.9109 64.5928 99.4979 123.215 -49.2131 129.374 -157.245 6.86844 PRESSAVG: 9072000 24.7907 -17.5126 -24.1238 -17.5125 -15.7479 -15.6239 -24.1237 -15.624 -6.29327 GPRESSAVG: 9072000 24.8401 -17.4235 -23.9504 -17.4063 -15.7302 -14.7294 -24.4121 -16.4246 -6.32907 TIMING: 9072000 CPU: 23857.6, 0.00259162/step Wall: 23857.6, 0.00259162/step, 0.668063 hours remaining, 212.515625 MB of memory in use. ENERGY: 9072000 679.7866 1897.7039 1814.5694 109.0218 -212849.2824 18182.2901 0.0000 0.0000 34599.5975 -155566.3132 299.5314 -190165.9107 -155470.3425 299.9981 -2.9079 29.8826 562804.7072 0.9165 0.9270 LDB: ============= START OF LOAD BALANCING ============== 23861.7 LDB: ============== END OF LOAD BALANCING =============== 23861.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23861.7 LDB: ============= START OF LOAD BALANCING ============== 23862 LDB: Largest compute 5797 load 0.025968 is 21.6% of average load 0.120422 LDB: Average compute 0.001359 is 1.1% of average load 0.120422 LDB: TIME 23862 LOAD: AVG 0.120422 MAX 0.167774 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.312 MB LDB: TIME 23862 LOAD: AVG 0.120422 MAX 0.167774 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.395 MB LDB: TIME 23862 LOAD: AVG 0.120422 MAX 0.167774 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23862 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23862 PRESSURE: 9073000 128.202 29.5174 9.27906 29.5183 -332.567 -34.5118 9.27927 -34.513 -133.409 GPRESSURE: 9073000 130.625 2.14842 65.8995 64.9247 -310.228 -68.1243 -33.0322 4.94315 -64.3978 PRESSAVG: 9073000 0.126854 1.1876 -4.12056 1.18763 28.2137 -13.5821 -4.12053 -13.5821 -8.53554 GPRESSAVG: 9073000 0.192071 1.23035 -3.71823 0.90692 28.1602 -14.1587 -4.21737 -13.4171 -8.44308 TIMING: 9073000 CPU: 23860.2, 0.00259477/step Wall: 23860.2, 0.00259477/step, 0.668152 hours remaining, 211.535156 MB of memory in use. ENERGY: 9073000 631.9383 1864.8486 1823.6687 94.1095 -212657.0166 17915.6768 0.0000 0.0000 34849.8785 -155476.8962 301.6981 -190326.7746 -155372.3667 299.9462 -112.5911 -81.3334 562392.4584 6.6017 6.6364 PRESSURE: 9074000 237.757 -13.2623 42.7997 -13.263 39.1531 40.0306 42.8004 40.0309 226.054 GPRESSURE: 9074000 267.588 -26.8004 51.2895 -39.3807 80.5213 -8.73776 19.6307 188.002 244.792 PRESSAVG: 9074000 5.03871 2.49991 -3.9849 2.49988 8.74835 4.25986 -3.98494 4.25985 -12.7976 GPRESSAVG: 9074000 5.24505 2.70462 -3.99764 2.80201 9.17746 4.16235 -3.87473 4.60413 -13.0402 TIMING: 9074000 CPU: 23862.8, 0.00258083/step Wall: 23862.8, 0.00258083/step, 0.663848 hours remaining, 211.808594 MB of memory in use. ENERGY: 9074000 642.1812 1895.0106 1811.7614 105.2757 -212915.8046 18219.3814 0.0000 0.0000 34679.3527 -155562.8416 300.2218 -190242.1944 -155472.7449 300.1331 167.6549 197.6336 560928.7253 0.3298 0.4608 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9075000 WRITING COORDINATES TO RESTART FILE AT STEP 9075000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9075000 114.207 -139.983 2.93992 -139.983 -89.1727 12.2952 2.93965 12.2961 -38.6542 GPRESSURE: 9075000 140.306 -119.346 2.3771 -83.935 -89.8502 -8.42352 58.9553 27.9245 20.9205 PRESSAVG: 9075000 -4.19059 35.565 11.1919 35.565 -9.95495 -25.4886 11.1918 -25.4886 8.12532 GPRESSAVG: 9075000 -4.15962 35.2801 10.7461 35.7787 -10.0134 -25.6755 11.2154 -25.4526 8.28417 TIMING: 9075000 CPU: 23865.4, 0.00262377/step Wall: 23865.4, 0.00262377/step, 0.674164 hours remaining, 211.808594 MB of memory in use. ENERGY: 9075000 624.6070 1861.7391 1819.3790 106.8042 -212913.3900 18092.4725 0.0000 0.0000 34617.9366 -155790.4516 299.6901 -190408.3882 -155695.9029 299.4983 -4.5400 23.7921 562114.4636 -2.0067 -1.9629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9075000 WRITING VELOCITIES TO RESTART FILE AT STEP 9075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9076000 100.524 6.67639 22.7414 6.67635 78.4849 -216.566 22.7422 -216.566 114.201 GPRESSURE: 9076000 205.786 -18.7642 39.9787 5.52236 41.2321 -145.079 130.411 -189.759 141.14 PRESSAVG: 9076000 -18.5212 -17.6752 -18.2248 -17.6752 -3.95325 3.05103 -18.2248 3.05104 20.5134 GPRESSAVG: 9076000 -18.7846 -17.7411 -18.2544 -17.8632 -3.80365 2.88093 -17.9419 3.3308 20.5177 TIMING: 9076000 CPU: 23868, 0.00259691/step Wall: 23868, 0.00259691/step, 0.66654 hours remaining, 211.808594 MB of memory in use. ENERGY: 9076000 633.7648 1954.6188 1829.4206 95.8663 -212942.5215 18092.3378 0.0000 0.0000 34576.5542 -155759.9590 299.3319 -190336.5132 -155671.8929 299.4175 97.7365 129.3861 560842.0034 -0.6537 -0.6902 LDB: ============= START OF LOAD BALANCING ============== 23872.1 LDB: ============== END OF LOAD BALANCING =============== 23872.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23872.1 LDB: ============= START OF LOAD BALANCING ============== 23872.4 LDB: Largest compute 5797 load 0.025878 is 21.5% of average load 0.120359 LDB: Average compute 0.001355 is 1.1% of average load 0.120359 LDB: TIME 23872.4 LOAD: AVG 0.120359 MAX 0.169055 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.598 MB LDB: TIME 23872.4 LOAD: AVG 0.120359 MAX 0.169055 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 23872.4 LOAD: AVG 0.120359 MAX 0.169055 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23872.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23872.4 PRESSURE: 9077000 79.2736 81.8882 -75.0184 81.8896 -255.679 149.259 -75.0188 149.261 -158.184 GPRESSURE: 9077000 70.728 79.0961 -108.911 5.88245 -186.965 129.732 -49.5304 212.68 -124.758 PRESSAVG: 9077000 1.6424 -0.821487 -26.2436 -0.821505 34.1592 -12.1027 -26.2436 -12.1026 -31.2003 GPRESSAVG: 9077000 1.721 -0.355877 -26.1844 -0.890564 34.1089 -12.0645 -26.3547 -12.6093 -31.3153 TIMING: 9077000 CPU: 23870.6, 0.00259972/step Wall: 23870.6, 0.00259972/step, 0.66654 hours remaining, 211.277344 MB of memory in use. ENERGY: 9077000 614.5089 1896.7508 1839.4917 107.7776 -212678.2223 17983.0934 0.0000 0.0000 34435.3058 -155801.2941 298.1091 -190236.5999 -155708.8839 298.5116 -111.5296 -80.3317 563446.2977 1.5338 1.5049 PRESSURE: 9078000 -106.446 -66.1999 0.742002 -66.2 160.78 61.7521 0.741513 61.7524 -63.765 GPRESSURE: 9078000 -105.484 -167.371 8.62295 6.56443 220.744 50.4569 -31.5127 180.329 -24.0809 PRESSAVG: 9078000 16.725 -22.6771 -27.4694 -22.6771 -10.3452 3.84544 -27.4694 3.8454 -15.9978 GPRESSAVG: 9078000 16.6084 -22.8564 -27.3191 -22.2223 -10.3519 4.27948 -27.757 3.71176 -15.6786 TIMING: 9078000 CPU: 23873.2, 0.00258533/step Wall: 23873.2, 0.00258533/step, 0.662132 hours remaining, 211.476562 MB of memory in use. ENERGY: 9078000 626.9551 1858.0262 1844.0682 122.2594 -212973.2317 18229.5732 0.0000 0.0000 34574.3311 -155718.0185 299.3126 -190292.3496 -155618.7755 298.5194 -3.1438 30.3931 563427.0906 -3.2060 -3.1407 PRESSURE: 9079000 1.49097 -96.0068 -155.953 -96.007 277.241 1.99535 -155.953 1.99508 -25.0397 GPRESSURE: 9079000 31.808 -116.031 -159.979 -95.6464 269.889 -99.4279 -84.6831 28.0552 55.4553 PRESSAVG: 9079000 -14.3045 -23.3983 -1.92569 -23.3983 23.2968 -22.5757 -1.92569 -22.5757 -7.81998 GPRESSAVG: 9079000 -13.938 -23.4431 -1.90015 -23.4265 23.4222 -22.5769 -1.38999 -22.2565 -8.18822 TIMING: 9079000 CPU: 23875.7, 0.0025881/step Wall: 23875.7, 0.0025881/step, 0.662124 hours remaining, 211.476562 MB of memory in use. ENERGY: 9079000 643.8489 1924.1300 1822.9135 105.7632 -213169.0257 18338.6133 0.0000 0.0000 34767.3982 -155566.3587 300.9840 -190333.7568 -155477.6110 299.3779 84.5642 119.0508 560744.6573 0.3908 0.4320 PRESSURE: 9080000 -68.4787 -187.591 -75.4841 -187.592 80.7061 -143.107 -75.4842 -143.107 46.6219 GPRESSURE: 9080000 -0.918645 -124.789 -51.8897 -227.408 150.842 -58.7809 -92.677 -124.614 7.67061 PRESSAVG: 9080000 -2.19495 11.7828 -4.13702 11.7828 21.231 12.1957 -4.13704 12.1957 -5.89151 GPRESSAVG: 9080000 -2.32623 11.7093 -3.96134 11.5173 21.1015 12.2245 -4.48644 11.9011 -5.45596 TIMING: 9080000 CPU: 23878.3, 0.00259488/step Wall: 23878.3, 0.00259488/step, 0.663137 hours remaining, 211.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9080000 609.9434 1895.3227 1803.1900 102.2491 -213258.3222 18039.0179 0.0000 0.0000 34851.1736 -155957.4254 301.7093 -190808.5990 -155856.0617 299.2539 19.6164 52.5313 560248.8883 4.3815 4.4398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9080000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9080000 WRITING COORDINATES TO RESTART FILE AT STEP 9080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23882.5 LDB: ============== END OF LOAD BALANCING =============== 23882.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23882.5 LDB: ============= START OF LOAD BALANCING ============== 23882.8 LDB: Largest compute 5797 load 0.026597 is 22.1% of average load 0.120413 LDB: Average compute 0.001365 is 1.1% of average load 0.120413 LDB: TIME 23882.8 LOAD: AVG 0.120413 MAX 0.168363 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 23882.8 LOAD: AVG 0.120413 MAX 0.168363 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 23882.8 LOAD: AVG 0.120413 MAX 0.168363 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23882.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23882.8 PRESSURE: 9081000 -18.4969 67.2047 3.69555 67.2046 -18.1334 26.0653 3.69572 26.0667 0.116132 GPRESSURE: 9081000 -27.9181 37.054 -15.7553 134.808 39.2187 113.014 32.2324 22.8162 53.7059 PRESSAVG: 9081000 -10.6118 -6.41188 -0.0829232 -6.41188 30.2816 -8.46886 -0.0829456 -8.46894 -20.7622 GPRESSAVG: 9081000 -10.3503 -6.36631 -0.161133 -6.13863 30.2219 -8.42789 0.385092 -8.83186 -21.3137 TIMING: 9081000 CPU: 23881, 0.00262405/step Wall: 23881, 0.00262405/step, 0.669861 hours remaining, 211.535156 MB of memory in use. ENERGY: 9081000 644.3482 1886.2111 1797.3317 117.4289 -212778.4801 18183.5512 0.0000 0.0000 34735.5067 -155414.1023 300.7080 -190149.6090 -155320.0145 299.5144 -12.1714 21.6689 563406.9277 -0.3641 -0.4807 PRESSURE: 9082000 -226.646 -54.3964 -250.65 -54.397 -176.995 -129.534 -250.649 -129.534 83.7125 GPRESSURE: 9082000 -103.453 -96.9655 -250.37 -77.14 -190.642 -125.211 -248.765 -98.0632 82.9861 PRESSAVG: 9082000 1.95714 -19.8416 -35.4029 -19.8416 -15.1881 15.6216 -35.4029 15.6216 26.9686 GPRESSAVG: 9082000 1.84063 -19.7794 -35.4863 -19.7734 -14.8571 15.6468 -35.4805 15.9861 26.9026 TIMING: 9082000 CPU: 23883.5, 0.00258201/step Wall: 23883.5, 0.00258201/step, 0.658412 hours remaining, 211.734375 MB of memory in use. ENERGY: 9082000 672.8081 1886.2767 1815.3434 110.7309 -212687.3719 17939.1493 0.0000 0.0000 34748.9367 -155514.1268 300.8242 -190263.0634 -155420.8198 299.9938 -106.6428 -70.3696 561997.2272 4.5792 4.6287 PRESSURE: 9083000 -58.1427 -136.638 45.7072 -136.637 -264.948 34.6654 45.7063 34.6662 -377.974 GPRESSURE: 9083000 -79.8572 -16.5546 10.3407 -211.545 -220.328 -37.7091 43.1651 25.1725 -306.819 PRESSAVG: 9083000 -30.7913 -11.3102 15.0218 -11.3102 -0.0798929 4.80993 15.0218 4.80994 11.8464 GPRESSAVG: 9083000 -30.6566 -11.2778 14.7018 -11.2571 -0.455057 4.85159 15.0585 4.15307 12.1608 TIMING: 9083000 CPU: 23886.1, 0.00258501/step Wall: 23886.1, 0.00258501/step, 0.658461 hours remaining, 211.734375 MB of memory in use. ENERGY: 9083000 633.8633 1934.7330 1796.4865 94.7845 -212437.5981 17786.5942 0.0000 0.0000 34785.0757 -155406.0608 301.1371 -190191.1365 -155306.1560 300.1969 -233.6882 -202.3348 562889.3896 -6.3416 -6.3170 PRESSURE: 9084000 -324.098 150.649 74.4022 150.649 -232.216 86.927 74.4026 86.9274 -259.528 GPRESSURE: 9084000 -294.543 159.494 136.949 85.601 -235.496 59.0387 -11.1038 122.837 -176.958 PRESSAVG: 9084000 8.40967 -26.2928 14.5637 -26.2928 14.5791 -8.62288 14.5637 -8.62283 -45.2823 GPRESSAVG: 9084000 8.16251 -26.5289 14.769 -26.4334 14.5834 -8.69118 13.9257 -8.05566 -45.0758 TIMING: 9084000 CPU: 23888.7, 0.00258786/step Wall: 23888.7, 0.00258786/step, 0.658466 hours remaining, 211.734375 MB of memory in use. ENERGY: 9084000 613.3434 1862.1245 1828.1463 105.4184 -212025.8827 17544.4177 0.0000 0.0000 34509.6180 -155562.8145 298.7524 -190072.4324 -155465.9304 299.6766 -271.9472 -235.6654 563416.1745 -7.4312 -7.4433 LDB: ============= START OF LOAD BALANCING ============== 23892.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23892.9 LDB: =============== DONE WITH MIGRATION ================ 23892.9 LDB: ============= START OF LOAD BALANCING ============== 23893.1 LDB: Largest compute 5797 load 0.026550 is 22.1% of average load 0.120376 LDB: Average compute 0.001357 is 1.1% of average load 0.120376 LDB: TIME 23893.1 LOAD: AVG 0.120376 MAX 0.168504 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 23893.1 LOAD: AVG 0.120376 MAX 0.168504 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.047 MB LDB: TIME 23893.1 LOAD: AVG 0.120376 MAX 0.168504 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23893.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23893.1 PRESSURE: 9085000 -106.413 71.0216 -53.8203 71.0227 -72.9124 87.6461 -53.8198 87.645 -98.3451 GPRESSURE: 9085000 -77.7235 72.8035 -53.1142 36.3516 25.7252 136.484 -27.9493 66.5001 -117.971 PRESSAVG: 9085000 -4.35351 43.9226 -13.9541 43.9227 -1.86745 8.53378 -13.9541 8.53379 -0.139079 GPRESSAVG: 9085000 -4.07991 44.284 -13.7814 43.7747 -1.92265 8.63645 -13.6126 8.56906 -0.310302 TIMING: 9085000 CPU: 23891.3, 0.00260199/step Wall: 23891.3, 0.002602/step, 0.66134 hours remaining, 211.535156 MB of memory in use. ENERGY: 9085000 636.3363 1877.1977 1818.6445 100.0280 -212903.6554 18120.3662 0.0000 0.0000 34484.1851 -155866.8976 298.5322 -190351.0827 -155772.4486 299.5439 -92.5569 -56.6563 561859.7049 -2.1200 -2.1043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9085000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9085000 WRITING COORDINATES TO RESTART FILE AT STEP 9085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9086000 -19.921 6.4128 -28.2934 6.4119 -247.675 114.685 -28.2925 114.685 -151.625 GPRESSURE: 9086000 -26.8771 40.3739 -87.0902 -65.6318 -173.992 55.4357 -61.9667 130.478 -124.598 PRESSAVG: 9086000 -1.88771 11.8014 -26.2394 11.8014 -30.1173 19.8065 -26.2394 19.8065 40.2013 GPRESSAVG: 9086000 -1.93063 11.529 -26.7461 12.3001 -30.1526 19.5977 -26.0657 19.5689 40.0296 TIMING: 9086000 CPU: 23894, 0.00263218/step Wall: 23894, 0.00263218/step, 0.668281 hours remaining, 211.738281 MB of memory in use. ENERGY: 9086000 652.6687 1899.4137 1833.5444 97.7539 -213265.3542 18231.3410 0.0000 0.0000 34498.2061 -156052.4264 298.6536 -190550.6326 -155963.1990 299.4302 -139.7400 -108.4891 562047.1659 2.7321 2.6488 PRESSURE: 9087000 -204.355 -17.3169 229.591 -17.3182 179.652 58.6272 229.591 58.628 -224.838 GPRESSURE: 9087000 -105.466 -53.8217 216.23 94.3688 170.306 91.0837 211.025 75.8268 -218.743 PRESSAVG: 9087000 -8.37608 0.256369 0.415957 0.256381 -1.10608 19.2811 0.415967 19.2811 8.31733 GPRESSAVG: 9087000 -8.62757 0.0994089 0.684147 0.590094 -1.02949 19.2453 0.0403779 19.131 8.54626 TIMING: 9087000 CPU: 23896.5, 0.00258805/step Wall: 23896.5, 0.00258805/step, 0.656359 hours remaining, 211.808594 MB of memory in use. ENERGY: 9087000 616.0297 1901.6158 1832.2156 110.2817 -212928.6530 18237.0630 0.0000 0.0000 34466.6889 -155764.7583 298.3808 -190231.4472 -155666.0615 298.8876 -83.1804 -51.3007 563122.2956 -0.3883 -0.3703 PRESSURE: 9088000 -109.205 -1.14409 -8.68643 -1.14415 -154.749 -67.8637 -8.687 -67.8649 20.0096 GPRESSURE: 9088000 -63.0353 2.40212 44.0972 -24.2083 -138.807 -87.7528 -52.9819 -127.944 41.5256 PRESSAVG: 9088000 -14.0573 -33.7026 28.2543 -33.7026 -14.261 -3.77493 28.2543 -3.77493 45.5948 GPRESSAVG: 9088000 -13.888 -33.5574 28.5975 -33.9573 -14.1699 -3.93484 28.584 -3.32893 45.3329 TIMING: 9088000 CPU: 23899.1, 0.0025842/step Wall: 23899.1, 0.0025842/step, 0.654664 hours remaining, 211.808594 MB of memory in use. ENERGY: 9088000 646.7571 1889.2363 1835.2481 114.1345 -212684.8944 17862.5897 0.0000 0.0000 34670.9465 -155665.9822 300.1490 -190336.9286 -155567.0555 299.9174 -81.3150 -53.4390 562360.6427 5.7588 5.7583 LDB: ============= START OF LOAD BALANCING ============== 23903.3 LDB: ============== END OF LOAD BALANCING =============== 23903.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23903.3 LDB: ============= START OF LOAD BALANCING ============== 23903.5 LDB: Largest compute 5797 load 0.025080 is 20.8% of average load 0.120415 LDB: Average compute 0.001357 is 1.1% of average load 0.120415 LDB: TIME 23903.5 LOAD: AVG 0.120415 MAX 0.166215 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.891 MB LDB: TIME 23903.5 LOAD: AVG 0.120415 MAX 0.166215 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: TIME 23903.5 LOAD: AVG 0.120415 MAX 0.166215 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: ============== END OF LOAD BALANCING =============== 23903.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23903.5 PRESSURE: 9089000 276.779 16.2245 -21.1074 16.2235 238.952 221.919 -21.1068 221.92 71.9165 GPRESSURE: 9089000 337.023 -36.2827 6.93658 66.394 260.594 243.363 -50.3033 242.596 82.4169 PRESSAVG: 9089000 1.49344 26.323 -44.5228 26.323 -9.75027 15.8554 -44.5228 15.8554 17.0875 GPRESSAVG: 9089000 1.42954 26.2445 -44.3806 26.2121 -9.92397 16.2886 -44.9888 15.9464 17.1298 TIMING: 9089000 CPU: 23901.7, 0.00260186/step Wall: 23901.7, 0.00260186/step, 0.658416 hours remaining, 211.281250 MB of memory in use. ENERGY: 9089000 629.7186 1852.4278 1829.5572 109.3852 -212760.9762 18322.2345 0.0000 0.0000 34540.6972 -155476.9557 299.0215 -190017.6529 -155384.1580 299.7154 195.8825 226.6780 560822.3880 2.9436 2.8785 PRESSURE: 9090000 -91.804 -146.175 74.8132 -146.176 -232.836 35.4579 74.8146 35.4586 192.969 GPRESSURE: 9090000 -87.5878 -184.204 144.034 -182.242 -149.735 92.2866 59.751 -2.01949 214.872 PRESSAVG: 9090000 -33.9292 -0.241814 -4.7512 -0.241807 32.7196 12.5072 -4.75119 12.5073 17.7219 GPRESSAVG: 9090000 -33.98 0.067297 -5.31224 -0.76593 32.9517 12.3272 -4.10502 12.2002 17.7878 TIMING: 9090000 CPU: 23904.3, 0.0025848/step Wall: 23904.3, 0.0025848/step, 0.653381 hours remaining, 211.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9090000 606.8772 1910.4957 1826.8799 109.4322 -212788.8898 18105.2475 0.0000 0.0000 34720.4369 -155509.5205 300.5775 -190229.9574 -155413.5251 300.2635 -43.8904 -7.4836 562448.7314 5.5041 5.5865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9090000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9090000 WRITING COORDINATES TO RESTART FILE AT STEP 9090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9091000 172.074 -77.8794 227.936 -77.8799 217.74 94.4862 227.936 94.4858 28.6931 GPRESSURE: 9091000 248.367 -5.90298 212.035 -121.207 225.131 14.1449 200.594 106.321 39.0583 PRESSAVG: 9091000 -36.1754 42.0016 12.1211 42.0016 13.1827 5.05866 12.1212 5.05869 20.0458 GPRESSAVG: 9091000 -36.1094 42.2306 12.3128 42.1559 13.1448 4.67911 11.9396 5.09275 20.0742 TIMING: 9091000 CPU: 23906.9, 0.0026346/step Wall: 23906.9, 0.0026346/step, 0.665238 hours remaining, 211.335938 MB of memory in use. ENERGY: 9091000 671.7723 1868.0544 1845.4682 110.7677 -213205.2730 18461.4154 0.0000 0.0000 34585.2344 -155662.5604 299.4070 -190247.7949 -155562.4380 299.8596 139.5024 170.8521 560624.2406 -0.9823 -0.9635 PRESSURE: 9092000 257.524 20.865 -16.7015 20.8657 382.426 -151.6 -16.7006 -151.602 186.091 GPRESSURE: 9092000 306.566 -22.0547 101.914 39.881 404.654 -190.719 -13.1011 -86.742 214.43 PRESSAVG: 9092000 24.9938 9.79347 -14.3756 9.79344 -23.9396 -37.9501 -14.3757 -37.95 0.0914862 GPRESSAVG: 9092000 24.8663 9.6686 -14.4564 9.9632 -23.9406 -37.8806 -13.9073 -38.0079 0.265036 TIMING: 9092000 CPU: 23909.5, 0.00258665/step Wall: 23909.5, 0.00258665/step, 0.652412 hours remaining, 211.335938 MB of memory in use. ENERGY: 9092000 630.2333 1894.6830 1822.3762 123.7177 -213219.0973 18504.0075 0.0000 0.0000 34738.3729 -155505.7068 300.7328 -190244.0797 -155411.9039 299.1268 275.3469 308.5501 561441.9601 0.3819 0.3969 LDB: ============= START OF LOAD BALANCING ============== 23913.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23913.7 LDB: =============== DONE WITH MIGRATION ================ 23913.7 LDB: ============= START OF LOAD BALANCING ============== 23913.9 LDB: Largest compute 5797 load 0.025931 is 21.6% of average load 0.120329 LDB: Average compute 0.001360 is 1.1% of average load 0.120329 LDB: TIME 23913.9 LOAD: AVG 0.120329 MAX 0.164189 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.52 MB LDB: TIME 23913.9 LOAD: AVG 0.120329 MAX 0.164189 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 23913.9 LOAD: AVG 0.120329 MAX 0.164189 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23913.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23913.9 PRESSURE: 9093000 -58.0627 -46.9685 56.9267 -46.968 293.49 -21.2753 56.9262 -21.2763 -325.359 GPRESSURE: 9093000 4.99026 -25.3671 115.25 -140.924 292.916 -4.63788 -20.0436 -56.9856 -294.546 PRESSAVG: 9093000 8.63489 -16.1232 8.35939 -16.1232 8.48028 15.6171 8.35942 15.6171 -15.6 GPRESSAVG: 9093000 8.69167 -16.0711 8.78154 -16.1123 8.76068 15.7438 7.7904 14.9626 -15.8524 TIMING: 9093000 CPU: 23912.1, 0.00259368/step Wall: 23912.1, 0.00259368/step, 0.653463 hours remaining, 212.832031 MB of memory in use. ENERGY: 9093000 639.6246 1867.0302 1877.0048 107.3309 -213118.7111 18178.1558 0.0000 0.0000 34578.2151 -155871.3497 299.3463 -190449.5648 -155786.3728 299.4901 -29.9772 1.1202 560580.0389 0.5051 0.5333 PRESSURE: 9094000 -78.6775 2.24904 -182.849 2.24796 -76.9242 174.119 -182.85 174.118 -98.5785 GPRESSURE: 9094000 -22.564 -9.3561 -213.081 -25.517 -28.168 121.924 -207.021 67.58 -109.506 PRESSAVG: 9094000 25.8318 6.6746 -10.0278 6.67459 -6.4577 -27.8206 -10.0278 -27.8207 -14.1159 GPRESSAVG: 9094000 26.0859 6.66081 -10.1337 6.3129 -6.74064 -28.4038 -9.99872 -27.408 -14.0103 TIMING: 9094000 CPU: 23914.7, 0.00258214/step Wall: 23914.7, 0.00258214/step, 0.649838 hours remaining, 213.031250 MB of memory in use. ENERGY: 9094000 592.3301 1880.0609 1844.9237 97.4540 -213244.6649 18141.1345 0.0000 0.0000 34509.4946 -156179.2672 298.7513 -190688.7618 -156089.9201 298.5569 -84.7267 -53.4127 561242.2150 1.7527 1.7783 PRESSURE: 9095000 -194.791 150.706 163.435 150.706 211.791 -79.8855 163.435 -79.8849 12.8884 GPRESSURE: 9095000 -75.4712 83.0584 158.853 193.726 174.762 -35.1919 100.846 -128.942 29.52 PRESSAVG: 9095000 17.4304 24.8344 43.2605 24.8344 -12.0609 21.0118 43.2605 21.0117 -11.1946 GPRESSAVG: 9095000 17.1658 24.6642 43.479 24.8762 -11.978 21.2467 43.5604 20.7907 -11.0252 TIMING: 9095000 CPU: 23917.3, 0.00258716/step Wall: 23917.3, 0.00258716/step, 0.650382 hours remaining, 213.031250 MB of memory in use. ENERGY: 9095000 635.4573 1883.7676 1832.7669 90.4340 -213101.5089 18198.3170 0.0000 0.0000 34445.1879 -156015.5782 298.1946 -190460.7662 -155925.3607 298.1905 9.9627 42.9370 561532.9001 -1.9417 -1.9458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9095000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9095000 WRITING COORDINATES TO RESTART FILE AT STEP 9095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9096000 95.8566 -3.46651 93.5659 -3.46732 18.5593 -88.2637 93.5655 -88.2646 -164.024 GPRESSURE: 9096000 141.132 82.5397 -19.4442 -61.6317 18.6922 -144.559 136.225 -64.9954 -115.214 PRESSAVG: 9096000 -32.6403 -13.4029 10.8996 -13.4029 2.97085 -49.4986 10.8996 -49.4986 35.2948 GPRESSAVG: 9096000 -32.6408 -13.356 10.756 -13.1874 3.06541 -49.484 10.6962 -49.2231 35.1615 TIMING: 9096000 CPU: 23919.9, 0.00260879/step Wall: 23919.9, 0.00260879/step, 0.655095 hours remaining, 213.156250 MB of memory in use. ENERGY: 9096000 610.7115 1889.6043 1845.4604 108.1568 -212659.2803 17973.0799 0.0000 0.0000 34581.0583 -155651.2090 299.3709 -190232.2674 -155558.2211 298.4984 -16.5361 14.8702 562755.5730 1.8751 1.8620 LDB: ============= START OF LOAD BALANCING ============== 23924 LDB: ============== END OF LOAD BALANCING =============== 23924 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23924.1 LDB: ============= START OF LOAD BALANCING ============== 23924.3 LDB: Largest compute 5797 load 0.024183 is 20.1% of average load 0.120335 LDB: Average compute 0.001350 is 1.1% of average load 0.120335 LDB: TIME 23924.3 LOAD: AVG 0.120335 MAX 0.164916 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 23924.3 LOAD: AVG 0.120335 MAX 0.164916 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 23924.3 LOAD: AVG 0.120335 MAX 0.164916 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: ============== END OF LOAD BALANCING =============== 23924.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23924.3 PRESSURE: 9097000 -285.554 6.71319 -93.752 6.71388 -252.552 58.9573 -93.7532 58.9581 -123.738 GPRESSURE: 9097000 -251.847 -27.1953 -60.2275 109.581 -216.178 91.9964 -126.218 2.80645 -117.275 PRESSAVG: 9097000 -2.24066 15.1376 14.7625 15.1376 40.0577 31.8276 14.7625 31.8276 -34.8971 GPRESSAVG: 9097000 -2.23354 15.0647 14.8385 14.8953 40.2214 32.2346 14.7436 31.4297 -34.9059 TIMING: 9097000 CPU: 23922.5, 0.00260317/step Wall: 23922.5, 0.00260317/step, 0.652962 hours remaining, 213.527344 MB of memory in use. ENERGY: 9097000 656.5626 1911.3678 1836.0879 111.1115 -212759.3329 17793.9769 0.0000 0.0000 34548.9370 -155901.2893 299.0928 -190450.2263 -155802.4899 299.7815 -220.6146 -195.1001 562479.5818 0.9733 1.0273 PRESSURE: 9098000 -51.0668 -49.1263 -72.8867 -49.1264 -32.7139 69.9164 -72.886 69.9157 151.368 GPRESSURE: 9098000 -31.3437 -35.5617 -120.623 14.8507 30.7031 -9.89586 -53.7485 83.1386 185.276 PRESSAVG: 9098000 13.9614 9.36418 -7.54225 9.36417 -11.2551 19.9265 -7.54224 19.9265 2.35792 GPRESSAVG: 9098000 14.3014 9.71513 -7.65693 9.31676 -11.3174 19.8325 -7.25948 20.3042 2.42057 TIMING: 9098000 CPU: 23925.1, 0.00257872/step Wall: 23925.1, 0.00257872/step, 0.646112 hours remaining, 213.730469 MB of memory in use. ENERGY: 9098000 642.6521 1892.9109 1826.4646 104.4157 -212902.8539 18105.8910 0.0000 0.0000 34545.0239 -155785.4955 299.0589 -190330.5194 -155687.2413 299.1432 22.5291 61.5450 562703.9715 1.6881 1.8015 PRESSURE: 9099000 -52.6858 28.6556 -24.3983 28.6563 -41.6793 -223.731 -24.3969 -223.731 -93.9361 GPRESSURE: 9099000 77.4176 17.9795 -77.1875 82.3401 -75.2858 -212.226 46.1046 -188.303 -101.366 PRESSAVG: 9099000 8.38591 -3.91016 -0.607463 -3.9102 -17.8934 -5.53806 -0.607467 -5.53804 12.6058 GPRESSAVG: 9099000 8.41206 -3.60009 -0.81147 -4.05756 -17.8423 -5.29164 -0.787164 -5.69407 12.5283 TIMING: 9099000 CPU: 23927.7, 0.00257545/step Wall: 23927.7, 0.00257545/step, 0.644578 hours remaining, 213.871094 MB of memory in use. ENERGY: 9099000 656.2778 1920.9281 1829.3913 99.0307 -213120.0155 18186.1400 0.0000 0.0000 34635.2772 -155792.9705 299.8403 -190428.2477 -155704.3968 299.6534 -62.7671 -33.0782 561650.9027 1.0328 1.0327 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9100000 WRITING COORDINATES TO RESTART FILE AT STEP 9100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9100000 52.0352 7.86424 -73.644 7.86407 -214.073 39.1718 -73.6443 39.1711 105.47 GPRESSURE: 9100000 24.707 -2.11784 -35.7876 -25.5186 -100.339 -0.177817 -104.311 58.0427 105.259 PRESSAVG: 9100000 25.832 -24.0149 -13.3366 -24.0149 0.747072 26.3285 -13.3367 26.3284 -36.8343 GPRESSAVG: 9100000 25.5051 -24.5166 -13.2793 -24.3668 0.854907 26.081 -13.5621 26.0366 -36.6238 TIMING: 9100000 CPU: 23930.4, 0.00270249/step Wall: 23930.4, 0.00270249/step, 0.675621 hours remaining, 213.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9100000 611.6219 1897.1600 1835.2880 100.2131 -212647.7728 18031.8258 0.0000 0.0000 34641.2244 -155530.4397 299.8917 -190171.6641 -155436.3818 299.8691 -18.8558 9.8758 562280.2128 -3.4184 -3.4213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100000 LDB: ============= START OF LOAD BALANCING ============== 23934.5 LDB: ============== END OF LOAD BALANCING =============== 23934.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23934.5 LDB: ============= START OF LOAD BALANCING ============== 23934.8 LDB: Largest compute 5797 load 0.026706 is 22.2% of average load 0.120274 LDB: Average compute 0.001357 is 1.1% of average load 0.120274 LDB: TIME 23934.8 LOAD: AVG 0.120274 MAX 0.16603 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 23934.8 LOAD: AVG 0.120274 MAX 0.16603 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 23934.8 LOAD: AVG 0.120274 MAX 0.16603 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23934.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23934.8 PRESSURE: 9101000 -141.734 -50.4015 91.1654 -50.4016 60.7724 -95.9414 91.1658 -95.9421 -292.906 GPRESSURE: 9101000 -150.365 -27.3877 167.714 -11.6527 127.2 -214.379 8.36741 -35.698 -252.424 PRESSAVG: 9101000 1.13677 0.996771 9.70972 0.996753 10.4318 -9.84569 9.7097 -9.84566 -11.4984 GPRESSAVG: 9101000 1.36948 0.504678 9.68174 1.25948 10.4549 -9.73214 9.74906 -9.44012 -11.6916 TIMING: 9101000 CPU: 23933, 0.00258905/step Wall: 23933, 0.00258905/step, 0.646543 hours remaining, 210.113281 MB of memory in use. ENERGY: 9101000 650.0209 1879.6300 1803.6049 99.2838 -212621.3707 18036.9474 0.0000 0.0000 34604.9678 -155546.9157 299.5779 -190151.8836 -155451.6817 299.5218 -124.6226 -91.8630 562362.2771 0.0234 0.0443 PRESSURE: 9102000 -68.0795 -62.3998 13.021 -62.4005 -128.918 87.2012 13.0214 87.199 -111.742 GPRESSURE: 9102000 -14.5868 26.3301 -7.86203 -72.2814 -62.1056 150.99 21.9619 24.5045 -129.835 PRESSAVG: 9102000 -5.28333 20.4026 -30.0779 20.4026 -0.815661 4.51732 -30.0779 4.51726 13.7508 GPRESSAVG: 9102000 -5.13463 20.8651 -30.2779 20.3233 -1.0507 4.52037 -30.1985 4.20589 13.9311 TIMING: 9102000 CPU: 23935.5, 0.00257899/step Wall: 23935.5, 0.00257899/step, 0.643315 hours remaining, 210.113281 MB of memory in use. ENERGY: 9102000 608.5471 1912.5149 1868.1582 118.0311 -212510.0563 17915.3016 0.0000 0.0000 34298.6286 -155788.8748 296.9259 -190087.5034 -155699.1824 299.6797 -102.9135 -68.8426 562266.4563 2.5506 2.5819 PRESSURE: 9103000 121.169 -97.1926 74.7591 -97.193 49.7937 149.805 74.7582 149.803 255.404 GPRESSURE: 9103000 143.571 -44.5407 80.5396 -141.629 94.3623 147.758 77.6827 117.198 285.188 PRESSAVG: 9103000 0.28599 -1.38497 11.0661 -1.38502 -18.9924 20.835 11.0661 20.835 24.9657 GPRESSAVG: 9103000 0.239372 -1.5401 10.6978 -1.36598 -18.988 21.201 11.2561 20.9341 25.0606 TIMING: 9103000 CPU: 23938.1, 0.00258081/step Wall: 23938.1, 0.00258081/step, 0.643051 hours remaining, 210.312500 MB of memory in use. ENERGY: 9103000 635.1857 1859.0523 1804.2543 102.6474 -213276.2529 18380.1052 0.0000 0.0000 34500.5388 -155994.4692 298.6738 -190495.0080 -155906.6024 298.8889 142.1223 174.3738 561869.8351 2.0865 2.1040 PRESSURE: 9104000 -80.2551 -43.9743 55.6334 -43.9747 103.18 -98.1791 55.634 -98.1787 -198.068 GPRESSURE: 9104000 -62.1283 -69.1526 29.7091 -102.949 121.501 -41.6375 59.409 -123.407 -144.145 PRESSAVG: 9104000 11.57 25.6215 -21.8465 25.6215 -28.7122 34.715 -21.8465 34.7149 23.7666 GPRESSAVG: 9104000 11.4728 25.4856 -21.8037 25.865 -28.5169 34.6143 -22.3482 34.8649 23.6623 TIMING: 9104000 CPU: 23940.7, 0.00257766/step Wall: 23940.7, 0.00257766/step, 0.641551 hours remaining, 210.312500 MB of memory in use. ENERGY: 9104000 631.2204 1942.2104 1828.3341 112.0874 -212928.1105 18053.3070 0.0000 0.0000 34641.2819 -155719.6692 299.8922 -190360.9511 -155627.2503 298.9266 -58.3810 -28.2575 562944.9143 2.2081 2.2060 LDB: ============= START OF LOAD BALANCING ============== 23944.8 LDB: ============== END OF LOAD BALANCING =============== 23944.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23944.8 LDB: ============= START OF LOAD BALANCING ============== 23945.1 LDB: Largest compute 5797 load 0.025914 is 21.5% of average load 0.120341 LDB: Average compute 0.001353 is 1.1% of average load 0.120341 LDB: TIME 23945.1 LOAD: AVG 0.120341 MAX 0.166962 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.625 MB LDB: TIME 23945.1 LOAD: AVG 0.120341 MAX 0.166962 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.625 MB LDB: TIME 23945.1 LOAD: AVG 0.120341 MAX 0.166962 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.625 MB LDB: ============== END OF LOAD BALANCING =============== 23945.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23945.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9105000 WRITING COORDINATES TO RESTART FILE AT STEP 9105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9105000 22.1242 -168.25 -5.36699 -168.251 -378.268 -81.0927 -5.36739 -81.0921 -133.32 GPRESSURE: 9105000 24.456 -180.494 -7.31245 -140.685 -229.051 -92.635 -74.6068 -94.6699 -189.149 PRESSAVG: 9105000 18.8649 -9.9907 4.92235 -9.99071 -4.66179 -38.7403 4.92234 -38.7404 -12.1465 GPRESSAVG: 9105000 18.9514 -10.4287 5.0798 -9.37682 -4.96989 -38.8308 4.99199 -39.0587 -11.9678 TIMING: 9105000 CPU: 23943.3, 0.00263092/step Wall: 23943.3, 0.00263092/step, 0.654075 hours remaining, 210.105469 MB of memory in use. ENERGY: 9105000 622.9591 1877.9407 1833.2342 103.6754 -212354.3906 17840.0234 0.0000 0.0000 34668.2428 -155408.3148 300.1256 -190076.5577 -155316.1985 299.4315 -163.1547 -131.2481 562893.1353 0.6855 0.6712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9105000 PRESSURE: 9106000 -42.2921 -67.9727 49.3592 -67.9737 73.1236 15.8403 49.3582 15.8393 60.5207 GPRESSURE: 9106000 33.5174 -38.4268 35.0388 -81.4261 77.7206 5.87158 -4.74244 -32.2605 81.5013 PRESSAVG: 9106000 14.2551 -19.7268 -0.223343 -19.7267 -1.61564 -2.35334 -0.223336 -2.35333 -15.8897 GPRESSAVG: 9106000 14.2237 -19.3984 -0.219937 -19.509 -1.56297 -2.40476 0.122605 -2.29073 -16.093 TIMING: 9106000 CPU: 23945.9, 0.00258567/step Wall: 23945.9, 0.00258567/step, 0.642109 hours remaining, 210.105469 MB of memory in use. ENERGY: 9106000 624.2674 1875.0007 1830.3491 102.4840 -213218.1747 18253.2069 0.0000 0.0000 34557.5095 -155975.3570 299.1670 -190532.8665 -155884.3802 298.9777 30.4508 64.2465 561778.2731 -1.0834 -1.1441 PRESSURE: 9107000 383.604 -109.888 51.948 -109.889 267.106 -59.508 51.9477 -59.5076 35.5077 GPRESSURE: 9107000 441.196 -95.1506 22.4445 -177.575 280.379 -140.402 12.2012 -38.9126 71.9228 PRESSAVG: 9107000 40.5426 -21.3298 -17.1092 -21.3298 37.2079 -4.03183 -17.1092 -4.03183 -38.6517 GPRESSAVG: 9107000 40.7033 -20.8099 -17.5796 -22.1117 37.1195 -3.68143 -17.3482 -4.30602 -38.7132 TIMING: 9107000 CPU: 23948.5, 0.0025852/step Wall: 23948.5, 0.0025852/step, 0.641274 hours remaining, 210.105469 MB of memory in use. ENERGY: 9107000 617.0773 1902.3798 1832.3016 118.9615 -213821.0452 18626.6391 0.0000 0.0000 34296.6074 -156427.0785 296.9084 -190723.6859 -156325.7365 298.3535 228.7391 264.4991 559103.4920 13.0329 13.0366 PRESSURE: 9108000 -424.632 31.3183 42.1576 31.3197 -17.798 -302.786 42.1562 -302.784 87.5719 GPRESSURE: 9108000 -378.515 98.653 83.5429 -25.9567 28.5385 -327.487 58.99 -239.724 100.564 PRESSAVG: 9108000 14.9393 -16.2032 -7.34614 -16.2032 16.0343 7.10946 -7.34614 7.10946 -17.4081 GPRESSAVG: 9108000 15.1514 -16.4179 -7.46243 -15.9536 16.0065 7.15041 -7.2516 7.59283 -17.8059 TIMING: 9108000 CPU: 23951.1, 0.00258121/step Wall: 23951.1, 0.00258121/step, 0.639566 hours remaining, 210.105469 MB of memory in use. ENERGY: 9108000 679.4375 1861.8724 1839.5529 126.8199 -213178.1217 18155.2037 0.0000 0.0000 34223.1399 -156292.0955 296.2724 -190515.2354 -156202.0521 297.4637 -118.2859 -83.1374 562707.1283 4.5218 4.4507 LDB: ============= START OF LOAD BALANCING ============== 23955.2 LDB: ============== END OF LOAD BALANCING =============== 23955.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23955.2 LDB: ============= START OF LOAD BALANCING ============== 23955.5 LDB: Largest compute 5797 load 0.026234 is 21.8% of average load 0.120433 LDB: Average compute 0.001346 is 1.1% of average load 0.120433 LDB: TIME 23955.5 LOAD: AVG 0.120433 MAX 0.167235 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 23955.5 LOAD: AVG 0.120433 MAX 0.167235 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: TIME 23955.5 LOAD: AVG 0.120433 MAX 0.167235 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: ============== END OF LOAD BALANCING =============== 23955.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23955.5 PRESSURE: 9109000 87.5666 28.6265 35.7468 28.6281 -153.187 -71.7563 35.7463 -71.7568 -290.309 GPRESSURE: 9109000 152.608 33.0634 2.00463 72.3815 -153.368 -122.141 55.6548 41.7464 -252.008 PRESSAVG: 9109000 -16.6997 11.2097 35.8235 11.2097 35.9909 -2.83799 35.8235 -2.83795 -25.7976 GPRESSAVG: 9109000 -17.2267 11.0715 35.6336 11.0056 35.9523 -3.39248 35.7003 -2.58332 -25.2713 TIMING: 9109000 CPU: 23953.7, 0.00259879/step Wall: 23953.7, 0.00259879/step, 0.6432 hours remaining, 211.773438 MB of memory in use. ENERGY: 9109000 663.5283 1844.3489 1859.0521 103.8410 -213233.2423 18142.2596 0.0000 0.0000 34608.6807 -156011.5316 299.6100 -190620.2123 -155919.4609 298.0032 -118.6432 -84.2560 561858.7317 -2.1688 -2.1819 PRESSURE: 9110000 -84.2135 4.13204 22.3885 4.13127 196.975 122.451 22.3886 122.452 5.33153 GPRESSURE: 9110000 -40.8817 62.0981 51.5281 27.7994 194.913 144.696 103.565 86.8012 39.8239 PRESSAVG: 9110000 9.57628 -15.9061 6.56259 -15.9061 16.5704 0.460899 6.56258 0.460893 -26.3501 GPRESSAVG: 9110000 9.81145 -15.525 6.85506 -15.9035 16.8294 1.39616 7.00726 -0.197946 -26.6924 TIMING: 9110000 CPU: 23956.3, 0.00258265/step Wall: 23956.3, 0.00258265/step, 0.63849 hours remaining, 211.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9110000 625.9561 1891.4960 1868.7704 106.6948 -213115.5003 18191.0115 0.0000 0.0000 34701.6579 -155729.9138 300.4149 -190431.5716 -155635.6070 298.2617 39.3643 64.6185 562340.2951 -0.0678 -0.0172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9110000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9110000 WRITING COORDINATES TO RESTART FILE AT STEP 9110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9111000 54.3117 26.4114 -68.098 26.4106 -1.97633 -58.1512 -68.0971 -58.1521 -31.4211 GPRESSURE: 9111000 108.643 45.2552 -171.66 -30.5665 9.69747 6.08817 -52.4628 -48.9012 -6.60478 PRESSAVG: 9111000 4.07231 10.2734 -1.13153 10.2734 6.791 -26.3732 -1.13154 -26.3732 -2.18762 GPRESSAVG: 9111000 4.10721 9.82073 -1.56504 10.3724 6.47463 -26.4838 -1.32403 -26.422 -2.07681 TIMING: 9111000 CPU: 23958.9, 0.0025993/step Wall: 23958.9, 0.0025993/step, 0.641882 hours remaining, 211.828125 MB of memory in use. ENERGY: 9111000 628.0691 1911.2978 1824.0143 106.9371 -212719.0649 18100.6554 0.0000 0.0000 34489.9388 -155658.1524 298.5821 -190148.0912 -155559.8589 299.5219 6.9714 37.2453 562452.3434 2.8919 2.8350 PRESSURE: 9112000 77.1809 -4.27697 -58.0908 -4.27686 275.918 119.663 -58.0914 119.663 -260.206 GPRESSURE: 9112000 48.7562 -19.2337 -155.929 -45.3795 341.072 121.677 -33.7176 129.076 -198.675 PRESSAVG: 9112000 -24.9349 8.63608 7.36976 8.63605 29.826 36.4952 7.36977 36.4951 10.1018 GPRESSAVG: 9112000 -25.1696 8.51014 7.70875 8.76721 29.76 36.5935 7.44479 36.419 10.1417 TIMING: 9112000 CPU: 23961.4, 0.00258083/step Wall: 23961.4, 0.00258083/step, 0.636605 hours remaining, 211.898438 MB of memory in use. ENERGY: 9112000 643.4317 1850.0494 1829.1481 107.8195 -213031.8425 18209.0703 0.0000 0.0000 34628.0518 -155764.2717 299.7777 -190392.3235 -155672.9579 299.5773 30.9643 63.7176 562419.7790 4.9976 4.9107 LDB: ============= START OF LOAD BALANCING ============== 23965.6 LDB: ============== END OF LOAD BALANCING =============== 23965.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23965.6 LDB: ============= START OF LOAD BALANCING ============== 23965.8 LDB: Largest compute 5797 load 0.026499 is 22.0% of average load 0.120321 LDB: Average compute 0.001355 is 1.1% of average load 0.120321 LDB: TIME 23965.8 LOAD: AVG 0.120321 MAX 0.16417 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.082 MB LDB: TIME 23965.8 LOAD: AVG 0.120321 MAX 0.16417 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.102 MB LDB: TIME 23965.8 LOAD: AVG 0.120321 MAX 0.16417 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.102 MB LDB: ============== END OF LOAD BALANCING =============== 23965.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23965.8 PRESSURE: 9113000 28.1627 -92.0016 -42.7916 -92.0015 -61.2087 -71.532 -42.7916 -71.5324 -190.957 GPRESSURE: 9113000 83.5093 -35.1526 -5.97235 -70.1631 -51.3724 -147.543 -74.6352 -42.865 -165.598 PRESSAVG: 9113000 29.5399 7.55196 -3.16404 7.55198 -1.50893 0.590225 -3.16405 0.590165 -33.4776 GPRESSAVG: 9113000 29.8119 7.71622 -2.81853 7.6836 -1.37592 0.500688 -3.36 0.511591 -34.0193 TIMING: 9113000 CPU: 23964, 0.00259788/step Wall: 23964, 0.00259788/step, 0.640089 hours remaining, 210.765625 MB of memory in use. ENERGY: 9113000 627.2289 1871.3613 1851.5056 98.7674 -212689.6534 17813.9241 0.0000 0.0000 34819.5298 -155607.3363 301.4353 -190426.8661 -155511.0140 299.4265 -74.6677 -44.4869 561345.8517 -1.8156 -1.8611 PRESSURE: 9114000 -95.3967 37.9389 326.952 37.9382 21.1955 31.7568 326.952 31.7578 54.0933 GPRESSURE: 9114000 -83.5799 99.2339 238.889 7.38023 27.5173 84.0144 387.405 61.033 124.358 PRESSAVG: 9114000 -0.792308 -2.05023 17.4121 -2.05019 -8.54333 34.2768 17.4121 34.2768 19.8632 GPRESSAVG: 9114000 -0.875545 -2.05333 17.1193 -2.0477 -8.73608 34.1262 17.8421 34.2483 20.0615 TIMING: 9114000 CPU: 23966.6, 0.00258343/step Wall: 23966.6, 0.00258343/step, 0.635811 hours remaining, 210.765625 MB of memory in use. ENERGY: 9114000 622.3799 1912.8392 1808.7947 108.1776 -213278.7257 18227.9390 0.0000 0.0000 34466.4126 -156132.1828 298.3784 -190598.5954 -156030.4915 298.7876 -6.7026 22.7652 561929.7529 3.5092 3.4833 PRESSURE: 9115000 -128.165 -97.3042 19.0751 -97.306 -145.977 55.0698 19.0744 55.0702 -3.6619 GPRESSURE: 9115000 -79.572 -70.743 53.3758 -147.348 -104.758 -48.3758 -5.41299 51.3592 16.8874 PRESSAVG: 9115000 18.3406 30.3186 -1.35766 30.3186 -18.0356 5.92691 -1.35764 5.92692 -13.3172 GPRESSAVG: 9115000 18.388 30.0569 -1.15779 30.351 -18.2832 5.68179 -1.47923 6.21829 -13.3936 TIMING: 9115000 CPU: 23969.2, 0.00258971/step Wall: 23969.2, 0.00258971/step, 0.636638 hours remaining, 210.765625 MB of memory in use. ENERGY: 9115000 648.3762 1886.6262 1832.1293 100.6536 -212954.1352 18101.3090 0.0000 0.0000 34558.5193 -155826.5215 299.1758 -190385.0408 -155730.6914 298.4470 -92.6012 -55.8143 563783.9148 -4.3374 -4.4296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9115000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9115000 WRITING COORDINATES TO RESTART FILE AT STEP 9115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9116000 168.128 -60.124 52.8326 -60.1246 -187.766 -83.7359 52.8338 -83.736 -1.89041 GPRESSURE: 9116000 202.723 -67.1468 86.7393 -52.8181 -129.919 -44.071 110.17 -73.472 3.29494 PRESSAVG: 9116000 25.0559 24.6651 14.4214 24.6651 -12.8144 -11.9292 14.4215 -11.9292 -9.38932 GPRESSAVG: 9116000 24.9415 24.7352 14.3737 24.3549 -12.8833 -11.8807 13.9701 -12.1298 -9.30469 TIMING: 9116000 CPU: 23971.9, 0.00265489/step Wall: 23971.9, 0.00265489/step, 0.651924 hours remaining, 210.765625 MB of memory in use. ENERGY: 9116000 668.1507 1854.6637 1866.4658 89.1319 -212972.7134 18183.8416 0.0000 0.0000 34420.6505 -155889.8091 297.9822 -190310.4596 -155800.3797 298.8319 -7.1761 25.3663 562134.2607 0.9507 0.9179 LDB: ============= START OF LOAD BALANCING ============== 23976 LDB: ============== END OF LOAD BALANCING =============== 23976 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23976 LDB: ============= START OF LOAD BALANCING ============== 23976.3 LDB: Largest compute 5797 load 0.026914 is 22.3% of average load 0.120430 LDB: Average compute 0.001361 is 1.1% of average load 0.120430 LDB: TIME 23976.3 LOAD: AVG 0.12043 MAX 0.163639 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.566 MB LDB: TIME 23976.3 LOAD: AVG 0.12043 MAX 0.163639 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.59 MB LDB: TIME 23976.3 LOAD: AVG 0.12043 MAX 0.163639 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23976.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23976.3 PRESSURE: 9117000 -94.0842 73.4802 226.703 73.4809 -4.51664 48.0423 226.703 48.0433 19.2734 GPRESSURE: 9117000 -47.1661 100.074 197.575 48.2512 45.1921 -5.17318 186.678 50.3149 14.2667 PRESSAVG: 9117000 25.7021 -18.8495 17.4233 -18.8495 4.673 12.7794 17.4234 12.7794 -26.625 GPRESSAVG: 9117000 25.5793 -19.1729 17.1686 -18.3533 4.83002 12.7641 17.6836 12.7721 -26.6578 TIMING: 9117000 CPU: 23974.5, 0.00259177/step Wall: 23974.5, 0.00259177/step, 0.635704 hours remaining, 212.746094 MB of memory in use. ENERGY: 9117000 660.1451 1889.1976 1858.5578 108.1562 -213262.7812 18306.0615 0.0000 0.0000 34481.4748 -155959.1883 298.5088 -190440.6631 -155866.7551 298.6202 -26.4425 4.0975 561912.3700 1.2500 1.2505 PRESSURE: 9118000 136.41 -58.9726 -78.9456 -58.9722 138.2 -5.29128 -78.9449 -5.29147 141.496 GPRESSURE: 9118000 177.909 -38.9186 -79.4184 -125.692 178.555 2.94892 -15.134 25.6795 146.24 PRESSAVG: 9118000 18.6384 36.7527 -23.9583 36.7527 -11.0596 11.3596 -23.9583 11.3596 3.98388 GPRESSAVG: 9118000 18.7031 37.0486 -24.1007 36.4782 -11.0064 11.5165 -24.0336 11.4757 3.95529 TIMING: 9118000 CPU: 23977, 0.00258498/step Wall: 23977, 0.00258498/step, 0.63332 hours remaining, 212.941406 MB of memory in use. ENERGY: 9118000 602.8399 1893.0429 1817.4319 102.4999 -213537.1903 18479.1444 0.0000 0.0000 34343.4290 -156298.8025 297.3137 -190642.2315 -156207.8958 297.5683 138.7020 167.5679 560353.8490 3.8542 3.8840 PRESSURE: 9119000 -71.3102 211.793 41.3082 211.794 -200.978 -86.5767 41.3088 -86.5763 -88.9424 GPRESSURE: 9119000 -58.3905 202.86 -17.8242 89.1102 -141.541 -85.7213 90.9759 -159.204 -67.0779 PRESSAVG: 9119000 21.6223 -9.06373 2.31588 -9.06376 -1.0833 -8.78165 2.31589 -8.78164 -4.78945 GPRESSAVG: 9119000 21.5621 -9.82917 2.53 -8.87296 -1.21223 -8.90278 2.27483 -8.9936 -4.56202 TIMING: 9119000 CPU: 23979.6, 0.00258601/step Wall: 23979.6, 0.00258601/step, 0.632854 hours remaining, 212.941406 MB of memory in use. ENERGY: 9119000 616.3799 1873.2330 1812.7535 104.1956 -213251.0600 18083.0673 0.0000 0.0000 34400.6200 -156360.8106 297.8088 -190761.4307 -156263.2832 297.0957 -120.4103 -89.0033 560477.6547 5.2499 5.2626 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9120000 WRITING COORDINATES TO RESTART FILE AT STEP 9120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9120000 -139.511 142.12 -4.7996 142.12 -175.202 -120.494 -4.79893 -120.494 -149.975 GPRESSURE: 9120000 -85.915 173.461 -49.4976 87.0809 -126.326 -113.959 -113.029 -30.7913 -153.472 PRESSAVG: 9120000 5.73036 -11.4191 -23.106 -11.4191 -25.1227 1.35928 -23.106 1.35924 21.72 GPRESSAVG: 9120000 5.8152 -10.5652 -23.4093 -11.9364 -24.8776 1.15086 -23.4856 1.64567 21.5221 TIMING: 9120000 CPU: 23982.3, 0.00266583/step Wall: 23982.3, 0.00266583/step, 0.651646 hours remaining, 212.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9120000 646.5065 1851.2837 1810.1272 100.1716 -212792.3779 17917.4636 0.0000 0.0000 34474.7927 -155992.0326 298.4509 -190466.8253 -155893.7213 297.9615 -154.8961 -121.9045 563779.4345 0.7759 0.8199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9120000 LDB: ============= START OF LOAD BALANCING ============== 23986.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23986.4 LDB: =============== DONE WITH MIGRATION ================ 23986.4 LDB: ============= START OF LOAD BALANCING ============== 23986.7 LDB: Largest compute 5797 load 0.027165 is 22.6% of average load 0.120409 LDB: Average compute 0.001357 is 1.1% of average load 0.120409 LDB: TIME 23986.7 LOAD: AVG 0.120409 MAX 0.162986 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.168 MB LDB: TIME 23986.7 LOAD: AVG 0.120409 MAX 0.162986 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 23986.7 LOAD: AVG 0.120409 MAX 0.162986 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23986.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23986.7 PRESSURE: 9121000 -7.34306 76.5737 -49.1683 76.5743 -154.345 76.8972 -49.1671 76.8981 -28.5579 GPRESSURE: 9121000 39.8791 27.9913 -94.8316 8.51516 -165.276 52.0253 -48.044 86.6058 23.6708 PRESSAVG: 9121000 33.9101 28.8986 -23.5505 28.8985 -53.905 -7.3195 -23.5505 -7.3194 24.136 GPRESSAVG: 9121000 34.0744 28.7534 -22.9552 28.6982 -54.384 -7.35626 -23.2658 -7.36876 24.6027 TIMING: 9121000 CPU: 23984.9, 0.00259659/step Wall: 23984.9, 0.00259659/step, 0.634 hours remaining, 212.429688 MB of memory in use. ENERGY: 9121000 676.0823 1861.2715 1816.4350 96.1514 -212994.7904 18232.3614 0.0000 0.0000 34538.8861 -155773.6027 299.0058 -190312.4888 -155680.1506 298.6445 -63.4153 -33.9087 561900.1348 1.3804 1.4310 PRESSURE: 9122000 -180.873 62.7808 27.7944 62.7818 -283.412 -81.1541 27.7949 -81.1535 234.064 GPRESSURE: 9122000 -126.368 162.682 59.7915 12.7824 -275.438 -170.49 6.59938 -6.39085 269.108 PRESSAVG: 9122000 27.6858 -30.3952 27.6139 -30.3952 1.70224 -17.4639 27.6139 -17.4639 -30.6371 GPRESSAVG: 9122000 27.635 -30.5558 27.3447 -30.2321 1.73713 -17.4305 27.7614 -17.3923 -30.5916 TIMING: 9122000 CPU: 23987.5, 0.00259165/step Wall: 23987.5, 0.00259165/step, 0.632075 hours remaining, 212.835938 MB of memory in use. ENERGY: 9122000 632.4554 1880.9665 1803.5459 101.9255 -212676.4335 18112.0978 0.0000 0.0000 34512.9826 -155632.4598 298.7815 -190145.4423 -155540.8104 299.3111 -76.7401 -44.2328 564140.4884 -0.4164 -0.4065 PRESSURE: 9123000 133.104 -17.221 10.8442 -17.2205 55.5194 -117.558 10.8442 -117.558 192.144 GPRESSURE: 9123000 186.336 -53.3539 23.3176 60.8553 117.409 -80.1921 -4.21986 -167.951 174.868 PRESSAVG: 9123000 -20.7331 7.56332 -13.3328 7.56331 15.1066 -40.3514 -13.3328 -40.3515 14.2216 GPRESSAVG: 9123000 -20.9265 7.9336 -13.6523 7.65927 15.4506 -39.8231 -13.3706 -40.5824 13.8103 TIMING: 9123000 CPU: 23990.1, 0.00258477/step Wall: 23990.1, 0.00258477/step, 0.629679 hours remaining, 212.820312 MB of memory in use. ENERGY: 9123000 618.4390 1944.1476 1833.8035 112.1467 -213273.6745 18460.5150 0.0000 0.0000 34517.5334 -155787.0893 298.8209 -190304.6227 -155695.3439 299.7806 126.9227 159.5376 561648.3604 2.8650 2.7781 PRESSURE: 9124000 -20.0122 -84.4542 -9.80008 -84.4537 -40.122 -29.157 -9.80063 -29.1565 -144.108 GPRESSURE: 9124000 -63.1327 -142.349 -31.5007 -173.414 -20.8057 -84.0162 -95.6532 49.2104 -22.6596 PRESSAVG: 9124000 31.6297 20.7324 -3.7215 20.7324 -14.5581 17.1938 -3.72153 17.1938 3.78075 GPRESSAVG: 9124000 31.7242 20.659 -3.34568 20.7679 -14.8924 17.3496 -3.75475 17.0501 4.09038 TIMING: 9124000 CPU: 23992.7, 0.00258622/step Wall: 23992.7, 0.00258622/step, 0.629313 hours remaining, 212.835938 MB of memory in use. ENERGY: 9124000 661.6289 1905.4400 1836.2611 104.7987 -212711.1182 18040.6205 0.0000 0.0000 34476.4157 -155685.9532 298.4650 -190162.3689 -155595.9097 299.0728 -68.0808 -35.5327 561361.9865 6.9508 6.9741 LDB: ============= START OF LOAD BALANCING ============== 23996.8 LDB: ============== END OF LOAD BALANCING =============== 23996.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23996.8 LDB: ============= START OF LOAD BALANCING ============== 23997.1 LDB: Largest compute 5797 load 0.025940 is 21.5% of average load 0.120480 LDB: Average compute 0.001355 is 1.1% of average load 0.120480 LDB: TIME 23997.1 LOAD: AVG 0.12048 MAX 0.164968 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.734 MB LDB: TIME 23997.1 LOAD: AVG 0.12048 MAX 0.164968 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.734 MB LDB: TIME 23997.1 LOAD: AVG 0.12048 MAX 0.164968 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23997.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23997.1 PRESSURE: 9125000 -95.1007 -9.42275 -306.164 -9.42345 136.869 64.7131 -306.163 64.7126 148.853 GPRESSURE: 9125000 -28.7934 -63.2087 -290.709 -8.06756 197.094 68.7665 -265.958 64.1733 121.709 PRESSAVG: 9125000 17.934 -18.4744 -30.5334 -18.4745 1.62705 21.7928 -30.5335 21.7928 -11.5721 GPRESSAVG: 9125000 18.1923 -18.7544 -31.064 -18.7816 1.50399 21.447 -30.2189 22.0172 -11.7298 TIMING: 9125000 CPU: 23995.2, 0.00259578/step Wall: 23995.2, 0.00259578/step, 0.630919 hours remaining, 210.742188 MB of memory in use. ENERGY: 9125000 617.4167 1939.1272 1828.0066 115.5101 -213580.2845 18454.1612 0.0000 0.0000 34838.1278 -155787.9349 301.5963 -190626.0626 -155693.6224 299.4128 63.5403 96.6698 560947.4750 2.6630 2.6555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9125000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9125000 WRITING COORDINATES TO RESTART FILE AT STEP 9125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9126000 -65.4171 148.435 -49.6016 148.436 43.5267 113.139 -49.6008 113.14 -563.187 GPRESSURE: 9126000 -21.6112 104.747 1.68625 137.801 11.4892 59.5512 -63.2718 166.983 -491.987 PRESSAVG: 9126000 -2.59406 -13.5701 -9.46203 -13.5701 33.4051 6.95496 -9.46204 6.95492 -17.9834 GPRESSAVG: 9126000 -2.58207 -13.193 -9.578 -14.1807 33.7092 7.33092 -9.77063 6.66118 -17.9413 TIMING: 9126000 CPU: 23997.8, 0.00259497/step Wall: 23997.8, 0.00259497/step, 0.630001 hours remaining, 210.941406 MB of memory in use. ENERGY: 9126000 658.2359 1847.1047 1826.7524 110.5095 -212704.5453 17771.6603 0.0000 0.0000 34626.2791 -155864.0034 299.7624 -190490.2825 -155776.6047 299.2182 -195.0256 -167.3697 562313.6772 4.2759 4.3953 PRESSURE: 9127000 -140.919 14.451 32.4838 14.4512 -479.892 102.838 32.4833 102.837 121.172 GPRESSURE: 9127000 -128.176 -25.5938 -3.03449 64.004 -376.825 111.341 65.6467 103.585 98.3859 PRESSAVG: 9127000 1.38561 -7.932 -38.1211 -7.93202 0.180356 25.7484 -38.1211 25.7484 -28.0509 GPRESSAVG: 9127000 1.44553 -8.47018 -37.6828 -7.41115 0.320583 25.1498 -37.6833 25.9275 -28.1743 TIMING: 9127000 CPU: 24000.4, 0.00257571/step Wall: 24000.4, 0.00257571/step, 0.624609 hours remaining, 211.011719 MB of memory in use. ENERGY: 9127000 630.0731 1867.1859 1852.9079 109.1265 -212375.7337 17851.4998 0.0000 0.0000 34497.6619 -155567.2786 298.6489 -190064.9405 -155465.5197 299.1197 -166.5466 -135.5384 563888.6538 -8.8283 -8.8027 PRESSURE: 9128000 -74.1431 -37.996 40.8992 -37.9956 -42.4408 33.135 40.8987 33.1355 -73.4987 GPRESSURE: 9128000 -19.8738 -48.7159 66.1752 -62.337 -51.9909 129.036 36.8719 17.1432 -17.5811 PRESSAVG: 9128000 -2.39812 -25.5551 -9.43821 -25.5551 24.799 5.57926 -9.43821 5.57927 -15.0628 GPRESSAVG: 9128000 -2.27239 -25.3204 -9.56228 -25.7986 24.7248 5.99874 -9.65865 5.26542 -14.9745 TIMING: 9128000 CPU: 24003, 0.00258251/step Wall: 24003, 0.00258251/step, 0.625541 hours remaining, 211.011719 MB of memory in use. ENERGY: 9128000 655.0307 1868.4749 1811.9410 94.8683 -212802.2058 18022.5753 0.0000 0.0000 34646.6407 -155702.6750 299.9386 -190349.3157 -155608.3458 299.1172 -63.3609 -29.8153 560426.6710 2.4460 2.4926 LDB: ============= START OF LOAD BALANCING ============== 24007.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24007.1 LDB: =============== DONE WITH MIGRATION ================ 24007.1 LDB: ============= START OF LOAD BALANCING ============== 24007.4 LDB: Largest compute 5797 load 0.025735 is 21.4% of average load 0.120497 LDB: Average compute 0.001349 is 1.1% of average load 0.120497 LDB: TIME 24007.4 LOAD: AVG 0.120497 MAX 0.163965 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.105 MB LDB: TIME 24007.4 LOAD: AVG 0.120497 MAX 0.163965 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: TIME 24007.4 LOAD: AVG 0.120497 MAX 0.163965 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24007.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24007.4 PRESSURE: 9129000 67.6659 -21.912 -89.7767 -21.912 3.88608 -148.11 -89.7779 -148.109 0.602819 GPRESSURE: 9129000 55.449 -1.62029 -64.3053 -13.5911 41.3985 -140.164 -162.779 -122.34 67.9744 PRESSAVG: 9129000 28.8319 -13.6677 -1.01666 -13.6677 -29.1569 -9.1154 -1.01666 -9.1154 -6.38381 GPRESSAVG: 9129000 28.9544 -13.6906 -0.872315 -13.6845 -29.2009 -9.75563 -1.51174 -9.04113 -6.52113 TIMING: 9129000 CPU: 24005.6, 0.00259998/step Wall: 24005.6, 0.00259998/step, 0.629051 hours remaining, 212.246094 MB of memory in use. ENERGY: 9129000 637.0611 1859.9548 1802.8997 92.0233 -213380.2593 18329.1768 0.0000 0.0000 34688.1126 -155971.0310 300.2977 -190659.1436 -155875.3357 298.7512 24.0516 54.9406 561658.3297 -2.2363 -2.2559 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9130000 WRITING COORDINATES TO RESTART FILE AT STEP 9130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9130000 -80.7876 -53.0339 -74.6055 -53.0332 -78.2678 -125.192 -74.6069 -125.191 233.227 GPRESSURE: 9130000 -70.3146 -98.6683 -64.451 -7.86405 -46.339 -108.141 -82.203 -149.124 279.13 PRESSAVG: 9130000 -9.11604 -5.36572 1.3167 -5.36571 -25.569 -32.4211 1.31669 -32.4211 35.402 GPRESSAVG: 9130000 -9.27518 -5.34116 0.936292 -5.22483 -25.5017 -32.2675 1.40289 -32.4754 35.6653 TIMING: 9130000 CPU: 24008.2, 0.00264279/step Wall: 24008.2, 0.00264279/step, 0.638674 hours remaining, 212.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9130000 642.8846 1876.2323 1837.2969 118.8030 -212973.2211 18194.6747 0.0000 0.0000 34490.1707 -155813.1588 298.5841 -190303.3295 -155721.2385 299.3217 24.7239 54.1587 561645.0969 0.2390 0.2962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9130000 PRESSURE: 9131000 43.3417 94.3985 7.99564 94.3979 87.1462 120.677 7.99595 120.678 98.8851 GPRESSURE: 9131000 90.2428 82.8291 -53.1031 171.024 79.6363 64.8003 -6.46492 138.925 167.63 PRESSAVG: 9131000 29.8576 -2.52968 -6.45739 -2.52966 -21.2481 0.160425 -6.45742 0.160382 -4.77958 GPRESSAVG: 9131000 30.2655 -2.65265 -6.41908 -2.00054 -21.4366 -0.327701 -5.86682 0.0084587 -4.85766 TIMING: 9131000 CPU: 24010.8, 0.002591/step Wall: 24010.8, 0.002591/step, 0.625438 hours remaining, 212.515625 MB of memory in use. ENERGY: 9131000 621.4508 1925.4527 1835.7489 102.5110 -212851.2056 18214.6720 0.0000 0.0000 34634.3526 -155517.0177 299.8323 -190151.3703 -155429.4248 299.3615 76.4577 112.5030 562843.3732 1.2766 1.3238 PRESSURE: 9132000 -167.894 69.6291 127.516 69.6296 113.816 -237.326 127.517 -237.324 375.979 GPRESSURE: 9132000 -169.928 124.828 142.428 21.5841 168.874 -243.945 63.2403 -172.904 418.47 PRESSAVG: 9132000 8.97814 -18.0244 -20.0201 -18.0244 16.1064 -25.6461 -20.0201 -25.6461 7.78758 GPRESSAVG: 9132000 8.58473 -17.8827 -19.2716 -18.187 16.2707 -25.2155 -20.6608 -26.0302 7.70473 TIMING: 9132000 CPU: 24013.4, 0.0025836/step Wall: 24013.4, 0.0025836/step, 0.622935 hours remaining, 212.515625 MB of memory in use. ENERGY: 9132000 645.4410 1847.3688 1859.5675 110.3832 -213125.8301 18464.2149 0.0000 0.0000 34676.2165 -155522.6382 300.1947 -190198.8547 -155424.1662 299.4724 107.3003 139.1384 562542.9112 10.9574 10.8534 LDB: ============= START OF LOAD BALANCING ============== 24017.6 LDB: ============== END OF LOAD BALANCING =============== 24017.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24017.6 LDB: ============= START OF LOAD BALANCING ============== 24017.8 LDB: Largest compute 5797 load 0.025479 is 21.2% of average load 0.120390 LDB: Average compute 0.001353 is 1.1% of average load 0.120390 LDB: TIME 24017.8 LOAD: AVG 0.12039 MAX 0.163792 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.371 MB LDB: TIME 24017.8 LOAD: AVG 0.12039 MAX 0.163792 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: TIME 24017.8 LOAD: AVG 0.12039 MAX 0.163792 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: ============== END OF LOAD BALANCING =============== 24017.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24017.8 PRESSURE: 9133000 -214.681 8.40297 -174.947 8.40246 -25.3608 -39.2018 -174.946 -39.2022 114.625 GPRESSURE: 9133000 -199.584 20.4022 -139.927 7.52112 40.3707 -105.862 -176.854 66.8906 141.31 PRESSAVG: 9133000 -30.7882 8.32261 10.3389 8.32255 25.6727 -16.7612 10.339 -16.7612 9.16383 GPRESSAVG: 9133000 -30.6329 8.25511 9.73917 8.64 25.4642 -16.4911 11.038 -16.622 9.19709 TIMING: 9133000 CPU: 24016, 0.00259208/step Wall: 24016, 0.00259208/step, 0.62426 hours remaining, 213.519531 MB of memory in use. ENERGY: 9133000 620.8314 1921.4754 1834.7053 110.4821 -212643.2218 18009.0186 0.0000 0.0000 34682.0173 -155464.6917 300.2449 -190146.7091 -155373.5668 300.5744 -41.8058 -5.9678 562207.0916 1.3494 1.3428 PRESSURE: 9134000 81.6114 -29.2652 -249.549 -29.2654 21.8453 42.8053 -249.549 42.8058 -80.9061 GPRESSURE: 9134000 125.513 -50.0962 -175.298 -12.4154 102.843 67.42 -202.129 -20.6667 -109.83 PRESSAVG: 9134000 -2.04827 40.4708 -8.22268 40.4708 -2.85147 -1.6664 -8.22265 -1.66644 1.95419 GPRESSAVG: 9134000 -2.23888 40.6868 -7.95093 40.0473 -2.70813 -1.91704 -8.87636 -1.62996 1.9613 TIMING: 9134000 CPU: 24018.6, 0.00257616/step Wall: 24018.6, 0.00257616/step, 0.619709 hours remaining, 213.722656 MB of memory in use. ENERGY: 9134000 604.7860 1920.1488 1868.8914 101.2504 -212730.9047 18187.6659 0.0000 0.0000 34533.7792 -155514.3829 298.9616 -190048.1621 -155422.3311 299.7331 7.5169 39.5087 562622.6521 -0.9819 -0.9952 PRESSURE: 9135000 12.55 34.2655 123.429 34.2645 -244.181 -209.361 123.428 -209.362 -47.0276 GPRESSURE: 9135000 62.4433 79.7824 186.734 -13.5063 -229.537 -184.698 76.6157 -174.383 -9.97651 PRESSAVG: 9135000 -8.30806 19.4789 4.01625 19.4788 13.0207 57.2485 4.01629 57.2485 2.18818 GPRESSAVG: 9135000 -8.20863 19.6055 4.20089 20.073 12.9684 56.581 3.96306 57.8097 1.99744 TIMING: 9135000 CPU: 24021.2, 0.00257544/step Wall: 24021.2, 0.00257544/step, 0.618821 hours remaining, 213.722656 MB of memory in use. ENERGY: 9135000 635.6395 1865.4655 1845.3964 110.3839 -212667.3329 17964.9971 0.0000 0.0000 34697.9927 -155547.4579 300.3832 -190245.4505 -155451.3507 299.9340 -92.8863 -59.0235 562693.9165 2.3003 2.2524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9135000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9135000 WRITING COORDINATES TO RESTART FILE AT STEP 9135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9136000 -75.1534 -48.6303 -51.5766 -48.6298 186.939 21.4751 -51.5756 21.4747 56.2858 GPRESSURE: 9136000 -89.2312 -56.0767 -39.2356 -150.049 185.387 9.41013 -81.8833 19.1777 168.843 PRESSAVG: 9136000 7.27529 6.31312 -10.9407 6.31314 -14.3763 27.2843 -10.9407 27.2843 -11.0949 GPRESSAVG: 9136000 7.48348 5.73882 -10.5931 6.6522 -14.6046 27.2195 -10.8463 26.8752 -10.773 TIMING: 9136000 CPU: 24023.8, 0.00267292/step Wall: 24023.8, 0.00267292/step, 0.6415 hours remaining, 213.722656 MB of memory in use. ENERGY: 9136000 636.4407 1912.9735 1854.3145 119.0598 -212971.2091 18224.4500 0.0000 0.0000 34641.7002 -155582.2703 299.8959 -190223.9705 -155482.0161 299.9865 56.0238 88.3328 562487.2728 -6.0653 -5.9647 LDB: ============= START OF LOAD BALANCING ============== 24028 LDB: ============== END OF LOAD BALANCING =============== 24028 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24028 LDB: ============= START OF LOAD BALANCING ============== 24028.2 LDB: Largest compute 5797 load 0.026228 is 21.8% of average load 0.120475 LDB: Average compute 0.001353 is 1.1% of average load 0.120475 LDB: TIME 24028.2 LOAD: AVG 0.120475 MAX 0.166118 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.184 MB LDB: TIME 24028.2 LOAD: AVG 0.120475 MAX 0.166118 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.262 MB LDB: TIME 24028.2 LOAD: AVG 0.120475 MAX 0.166118 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24028.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24028.2 PRESSURE: 9137000 -225.74 -83.9969 128.455 -83.9978 -361.168 108.881 128.454 108.881 -201.295 GPRESSURE: 9137000 -220.708 -158.278 102.288 -15.745 -338.755 146.96 88.6473 114.782 -128.814 PRESSAVG: 9137000 -17.8804 4.30727 13.2914 4.30729 8.12493 13.0887 13.2915 13.0887 20.0949 GPRESSAVG: 9137000 -17.9008 4.62313 12.711 3.63558 8.29093 13.1906 13.2093 13.2568 20.0383 TIMING: 9137000 CPU: 24026.4, 0.00259891/step Wall: 24026.4, 0.00259891/step, 0.623016 hours remaining, 210.820312 MB of memory in use. ENERGY: 9137000 598.7806 1895.5369 1808.3934 96.4232 -212061.8578 17599.3460 0.0000 0.0000 34369.3980 -155693.9796 297.5385 -190063.3777 -155591.1854 299.7298 -262.7346 -229.4257 562710.9597 3.4465 3.4762 PRESSURE: 9138000 110.762 -38.1812 47.5426 -38.1819 21.4304 -102.794 47.542 -102.794 -40.8731 GPRESSURE: 9138000 127.948 -18.0232 129.348 -52.0306 55.0367 -46.5433 -57.5077 -173.092 -3.13828 PRESSAVG: 9138000 2.53937 -20.1142 24.7049 -20.1142 -14.2081 3.32598 24.7049 3.32602 9.11178 GPRESSAVG: 9138000 2.3804 -20.229 24.6563 -20.3824 -14.356 3.44722 24.9011 2.92904 9.2984 TIMING: 9138000 CPU: 24029, 0.002583/step Wall: 24029, 0.002583/step, 0.618486 hours remaining, 210.890625 MB of memory in use. ENERGY: 9138000 649.4276 1882.5223 1835.7015 92.8424 -213297.9412 18307.5238 0.0000 0.0000 34640.0703 -155889.8534 299.8817 -190529.9236 -155792.2261 298.7983 30.4398 59.9489 563168.0544 -0.8523 -0.8924 PRESSURE: 9139000 -175.416 66.8275 -138.526 66.8283 -33.903 -39.4655 -138.526 -39.4654 -17.2609 GPRESSURE: 9139000 -135.142 117.707 -84.7693 -37.8679 41.2631 -41.911 -170.37 -50.2404 -14.5406 PRESSAVG: 9139000 33.0147 2.33381 -24.1777 2.3338 -15.8635 7.74333 -24.1777 7.7433 -22.4615 GPRESSAVG: 9139000 33.1426 2.27377 -24.0426 2.65254 -15.7119 7.82732 -24.6619 7.44656 -22.9005 TIMING: 9139000 CPU: 24031.6, 0.002582/step Wall: 24031.6, 0.002582/step, 0.617529 hours remaining, 210.890625 MB of memory in use. ENERGY: 9139000 630.5010 1861.2997 1831.1734 118.2574 -213085.9256 17962.5542 0.0000 0.0000 34595.4937 -156086.6462 299.4958 -190682.1399 -155992.2072 298.4969 -75.5266 -36.1399 560534.8992 -1.7701 -1.8233 PRESSURE: 9140000 -267.136 -36.2596 -89.2565 -36.2589 -129.249 -26.4245 -89.2564 -26.4229 -140.231 GPRESSURE: 9140000 -286.478 -98.1972 -145.83 31.4346 -64.9152 -51.0237 -5.82507 -3.88359 -92.7473 PRESSAVG: 9140000 4.67407 10.44 -15.2584 10.4399 -7.71788 21.0415 -15.2584 21.0416 7.51246 GPRESSAVG: 9140000 4.56689 10.2787 -15.4756 10.5576 -7.55354 21.0091 -15.323 21.6073 7.51838 TIMING: 9140000 CPU: 24034.2, 0.00259017/step Wall: 24034.2, 0.00259017/step, 0.618763 hours remaining, 210.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9140000 631.9027 1892.1230 1814.7983 111.2092 -212747.3421 17822.3604 0.0000 0.0000 34736.9814 -155737.9670 300.7207 -190474.9483 -155647.2043 299.2415 -178.8719 -148.0470 559015.9227 1.4895 1.5106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9140000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9140000 WRITING COORDINATES TO RESTART FILE AT STEP 9140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24038.4 LDB: ============== END OF LOAD BALANCING =============== 24038.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24038.4 LDB: ============= START OF LOAD BALANCING ============== 24038.7 LDB: Largest compute 5797 load 0.026473 is 22.0% of average load 0.120344 LDB: Average compute 0.001346 is 1.1% of average load 0.120344 LDB: TIME 24038.7 LOAD: AVG 0.120344 MAX 0.16588 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 24038.7 LOAD: AVG 0.120344 MAX 0.16588 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 24038.7 LOAD: AVG 0.120344 MAX 0.16588 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24038.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24038.7 PRESSURE: 9141000 -71.4701 65.1569 8.66709 65.1565 117.894 29.2127 8.66836 29.2135 189.628 GPRESSURE: 9141000 5.14623 119.787 112.579 16.551 149.702 87.5385 -98.8091 34.939 192.229 PRESSAVG: 9141000 -22.1697 11.8776 32.5372 11.8776 23.3405 48.5859 32.5372 48.5859 4.06369 GPRESSAVG: 9141000 -21.9808 12.1761 32.9357 11.7535 23.2919 48.7913 32.3315 48.2253 4.26691 TIMING: 9141000 CPU: 24036.9, 0.00266003/step Wall: 24036.9, 0.00266003/step, 0.634713 hours remaining, 211.480469 MB of memory in use. ENERGY: 9141000 622.0982 1830.1802 1831.2281 96.1302 -212742.6133 18153.0914 0.0000 0.0000 34614.2225 -155595.6627 299.6580 -190209.8852 -155505.1865 299.6167 78.6839 115.6926 560048.3321 1.7448 1.8593 PRESSURE: 9142000 -38.3924 57.4981 81.5161 57.4986 -30.0839 60.2628 81.5174 60.2611 -28.139 GPRESSURE: 9142000 -19.3343 88.9954 -19.3027 20.3141 31.5356 35.6617 104.128 114.192 -24.8493 PRESSAVG: 9142000 21.3168 -3.59737 26.513 -3.59732 20.2555 11.6678 26.513 11.6678 -37.1747 GPRESSAVG: 9142000 21.3309 -3.56965 26.0998 -3.05808 20.4009 11.6186 26.6372 11.7972 -37.5352 TIMING: 9142000 CPU: 24039.4, 0.0025863/step Wall: 24039.4, 0.0025863/step, 0.616401 hours remaining, 211.679688 MB of memory in use. ENERGY: 9142000 625.7295 1906.6756 1829.0351 97.0484 -212770.6773 18100.9020 0.0000 0.0000 34528.8666 -155682.4202 298.9191 -190211.2868 -155586.6068 299.2923 -32.2051 -4.2160 562932.3405 1.4659 1.3989 PRESSURE: 9143000 -194.682 48.2995 -82.3105 48.3001 -109.276 31.5494 -82.3114 31.5495 -17.8703 GPRESSURE: 9143000 -148.097 90.5379 -79.8097 26.3876 -75.8853 -44.2622 -146.298 57.2691 -3.39636 PRESSAVG: 9143000 3.65289 6.98675 -9.42531 6.9867 -1.10041 10.5989 -9.42532 10.599 24.0677 GPRESSAVG: 9143000 3.53506 6.27533 -9.26256 6.83512 -1.20028 10.496 -9.50736 10.7334 24.3843 TIMING: 9143000 CPU: 24042, 0.00258674/step Wall: 24042, 0.00258674/step, 0.615788 hours remaining, 211.679688 MB of memory in use. ENERGY: 9143000 649.0403 1905.3327 1840.2480 112.9682 -212726.9756 18097.7887 0.0000 0.0000 34902.3765 -155219.2212 302.1526 -190121.5978 -155121.3576 299.8251 -107.2761 -75.7929 564171.5865 8.8734 8.9064 PRESSURE: 9144000 44.1744 1.57935 12.1548 1.57894 -66.6624 -0.862016 12.1541 -0.862656 -40.5305 GPRESSURE: 9144000 47.3901 7.51877 -8.7977 -3.27371 -0.919637 -18.4665 45.6198 -30.0164 -15.4219 PRESSAVG: 9144000 -13.9393 2.23875 12.8527 2.23876 9.48229 6.68361 12.8526 6.68359 3.07332 GPRESSAVG: 9144000 -14.1196 2.47968 13.0757 1.71332 9.20791 6.93456 12.6545 6.8029 3.55575 TIMING: 9144000 CPU: 24044.6, 0.00259285/step Wall: 24044.6, 0.00259285/step, 0.616523 hours remaining, 211.679688 MB of memory in use. ENERGY: 9144000 642.7579 1918.9555 1851.4724 105.5442 -212402.8574 17986.7378 0.0000 0.0000 34700.3412 -155197.0484 300.4035 -189897.3896 -155102.4596 300.8304 -21.0061 10.3495 562249.9232 -0.4612 -0.4520 LDB: ============= START OF LOAD BALANCING ============== 24048.8 LDB: ============== END OF LOAD BALANCING =============== 24048.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24048.8 LDB: ============= START OF LOAD BALANCING ============== 24049 LDB: Largest compute 5797 load 0.026199 is 21.8% of average load 0.120309 LDB: Average compute 0.001357 is 1.1% of average load 0.120309 LDB: TIME 24049 LOAD: AVG 0.120309 MAX 0.163173 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 24049 LOAD: AVG 0.120309 MAX 0.163173 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.734 MB LDB: TIME 24049 LOAD: AVG 0.120309 MAX 0.163173 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24049 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24049 PRESSURE: 9145000 83.3376 236.886 162.823 236.886 -72.2644 -91.344 162.822 -91.3447 148.463 GPRESSURE: 9145000 138.224 188.603 140.707 174.712 -78.8144 -71.5323 146.053 -139.342 196.335 PRESSAVG: 9145000 6.02859 12.6946 0.551907 12.6946 18.2441 19.3737 0.551918 19.3737 -20.3233 GPRESSAVG: 9145000 6.19477 13.1597 0.609805 12.4789 18.2103 19.284 0.650404 19.0324 -20.498 TIMING: 9145000 CPU: 24047.2, 0.00260309/step Wall: 24047.2, 0.00260309/step, 0.618234 hours remaining, 211.402344 MB of memory in use. ENERGY: 9145000 626.7691 1920.6554 1847.6247 107.8624 -212987.3712 18253.3882 0.0000 0.0000 34565.4984 -155665.5729 299.2362 -190231.0714 -155571.3329 299.4025 53.1788 85.2482 563296.2180 1.3165 1.3023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9145000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9145000 WRITING COORDINATES TO RESTART FILE AT STEP 9145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9146000 -119.901 25.6217 85.7325 25.6221 263.552 -35.624 85.7333 -35.6227 45.5281 GPRESSURE: 9146000 -76.2029 93.6961 124.857 77.6191 330.033 -11.1119 44.189 9.09859 38.3363 PRESSAVG: 9146000 -17.0947 7.1839 14.2151 7.18397 3.1709 -22.3959 14.2151 -22.3959 32.781 GPRESSAVG: 9146000 -17.2302 7.09959 13.8982 7.44689 3.38166 -22.2656 14.1566 -22.0374 32.423 TIMING: 9146000 CPU: 24049.9, 0.00267084/step Wall: 24049.9, 0.00267084/step, 0.633583 hours remaining, 211.402344 MB of memory in use. ENERGY: 9146000 662.2029 1928.2119 1855.1022 108.3411 -213084.3707 18285.3898 0.0000 0.0000 34630.8457 -155614.2771 299.8019 -190245.1228 -155519.8623 299.3480 63.0595 97.3887 563395.8326 6.2857 6.1915 PRESSURE: 9147000 183.35 186.419 -22.1193 186.419 103.958 105.857 -22.1206 105.857 -9.32408 GPRESSURE: 9147000 195.259 156.887 -69.3705 199.503 148.423 64.3616 -39.0865 53.0027 23.7439 PRESSAVG: 9147000 -0.367732 8.68759 4.32106 8.68758 -11.5435 0.573407 4.32107 0.573437 10.7892 GPRESSAVG: 9147000 -0.56012 8.93201 4.22899 8.841 -11.7486 0.58037 4.35084 0.782983 11.0399 TIMING: 9147000 CPU: 24052.5, 0.00258371/step Wall: 24052.5, 0.00258371/step, 0.612197 hours remaining, 211.402344 MB of memory in use. ENERGY: 9147000 615.5228 1896.4621 1799.1713 100.4156 -213117.1914 18429.9671 0.0000 0.0000 34391.4444 -155884.2081 297.7294 -190275.6525 -155797.0879 299.0849 92.6613 122.4752 562814.0017 -0.3740 -0.4230 PRESSURE: 9148000 221.374 59.526 102.822 59.5258 -88.0587 -66.6559 102.821 -66.6544 97.2735 GPRESSURE: 9148000 213.241 105.221 214.312 -20.5681 -32.9904 -64.8826 37.2566 -90.3407 147.939 PRESSAVG: 9148000 3.64483 -11.174 7.23769 -11.174 -7.15014 2.8351 7.23769 2.83508 13.1559 GPRESSAVG: 9148000 3.7518 -11.2056 7.51992 -10.8702 -7.32484 3.13908 7.91533 2.32464 12.7551 TIMING: 9148000 CPU: 24055.1, 0.00258477/step Wall: 24055.1, 0.00258477/step, 0.611728 hours remaining, 211.402344 MB of memory in use. ENERGY: 9148000 648.3725 1917.8185 1852.5921 121.5528 -213449.8640 18468.7981 0.0000 0.0000 34592.5198 -155848.2100 299.4701 -190440.7298 -155748.3218 299.3338 76.8629 109.3965 561631.5421 3.2168 3.0607 LDB: ============= START OF LOAD BALANCING ============== 24059.2 LDB: ============== END OF LOAD BALANCING =============== 24059.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24059.2 LDB: ============= START OF LOAD BALANCING ============== 24059.5 LDB: Largest compute 5797 load 0.026511 is 22.0% of average load 0.120376 LDB: Average compute 0.001351 is 1.1% of average load 0.120376 LDB: TIME 24059.5 LOAD: AVG 0.120376 MAX 0.164231 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 24059.5 LOAD: AVG 0.120376 MAX 0.164231 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 24059.5 LOAD: AVG 0.120376 MAX 0.164231 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: ============== END OF LOAD BALANCING =============== 24059.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24059.5 PRESSURE: 9149000 -241.6 -66.8187 177.33 -66.8193 12.8468 64.6149 177.33 64.6159 -32.7008 GPRESSURE: 9149000 -180.242 4.3351 285.509 -150.611 1.23575 97.4509 128.51 86.6292 16.777 PRESSAVG: 9149000 16.5056 -29.9381 21.7804 -29.9381 -31.4142 -16.2046 21.7804 -16.2046 33.222 GPRESSAVG: 9149000 16.3428 -30.1209 22.3784 -30.2908 -31.4414 -16.6395 21.1022 -15.6596 33.462 TIMING: 9149000 CPU: 24057.7, 0.00259549/step Wall: 24057.7, 0.00259549/step, 0.613546 hours remaining, 210.562500 MB of memory in use. ENERGY: 9149000 643.8563 1954.1003 1843.4342 96.9855 -212836.5895 18050.5847 0.0000 0.0000 34689.9891 -155557.6394 300.3139 -190247.6286 -155460.8317 300.1169 -87.1513 -54.0763 561148.6203 6.1044 6.1211 PRESSURE: 9150000 -444.483 143.098 -101.454 143.097 -125.51 107.536 -101.454 107.536 -280.756 GPRESSURE: 9150000 -424.029 94.1555 -93.761 103.683 -72.4969 99.1677 -73.0764 64.5747 -242.276 PRESSAVG: 9150000 46.3166 18.1108 -4.92563 18.1108 2.37513 8.69935 -4.9256 8.69931 -22.0416 GPRESSAVG: 9150000 46.1762 18.2788 -5.62405 18.2667 2.4393 8.61889 -4.42454 8.34288 -22.2109 TIMING: 9150000 CPU: 24060.2, 0.00259004/step Wall: 24060.2, 0.00259004/step, 0.611538 hours remaining, 210.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9150000 672.0830 1893.4665 1816.9797 100.4116 -212111.1606 17688.5935 0.0000 0.0000 34522.4769 -155417.1494 298.8637 -189939.6263 -155310.0591 299.9015 -283.5830 -246.2673 562791.0844 8.8834 8.8015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9150000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9150000 WRITING COORDINATES TO RESTART FILE AT STEP 9150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9151000 -159.452 2.07141 -26.3599 2.07174 -398.257 55.4969 -26.3587 55.4984 11.9313 GPRESSURE: 9151000 -160.552 -10.5881 -19.3317 -4.48753 -321.453 34.4167 14.4767 42.7685 34.4888 PRESSAVG: 9151000 3.05027 -24.1112 26.286 -24.1112 -7.15765 -28.249 26.286 -28.249 -8.22305 GPRESSAVG: 9151000 3.04113 -24.1482 26.781 -24.3602 -7.46815 -28.05 25.952 -28.1885 -8.09318 TIMING: 9151000 CPU: 24062.9, 0.00262824/step Wall: 24062.9, 0.00262824/step, 0.619828 hours remaining, 210.562500 MB of memory in use. ENERGY: 9151000 665.9914 1889.2902 1842.5552 111.1316 -212839.4307 18066.3052 0.0000 0.0000 34742.7798 -155521.3774 300.7709 -190264.1572 -155419.7597 300.2416 -181.9258 -149.1722 562312.8937 -4.1101 -4.1734 PRESSURE: 9152000 -134.863 72.3979 -152.452 72.3972 -67.4155 -153.418 -152.451 -153.417 -106.812 GPRESSURE: 9152000 -66.8193 125.802 -280.085 14.7519 -23.9216 -218.235 -76.6906 -183.31 -117.79 PRESSAVG: 9152000 -4.17841 -10.0651 -42.4612 -10.065 3.77425 -12.7044 -42.4612 -12.7044 6.79915 GPRESSAVG: 9152000 -4.02855 -9.95973 -43.0138 -9.90634 3.70853 -12.7338 -42.0692 -12.3815 6.50864 TIMING: 9152000 CPU: 24065.5, 0.00258369/step Wall: 24065.5, 0.00258369/step, 0.608603 hours remaining, 210.562500 MB of memory in use. ENERGY: 9152000 633.7617 1913.6508 1847.8695 114.7049 -212961.7723 18023.1694 0.0000 0.0000 34434.7512 -155993.8649 298.1043 -190428.6160 -155899.7017 298.6828 -103.0303 -69.5104 561310.3298 2.1317 2.0629 LDB: ============= START OF LOAD BALANCING ============== 24069.6 LDB: ============== END OF LOAD BALANCING =============== 24069.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24069.6 LDB: ============= START OF LOAD BALANCING ============== 24069.9 LDB: Largest compute 5797 load 0.026852 is 22.3% of average load 0.120362 LDB: Average compute 0.001351 is 1.1% of average load 0.120362 LDB: TIME 24069.9 LOAD: AVG 0.120362 MAX 0.165661 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.105 MB LDB: TIME 24069.9 LOAD: AVG 0.120362 MAX 0.165661 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.309 MB LDB: TIME 24069.9 LOAD: AVG 0.120362 MAX 0.165661 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.309 MB LDB: ============== END OF LOAD BALANCING =============== 24069.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24069.9 PRESSURE: 9153000 -67.5383 -126.135 -79.7209 -126.135 44.6862 -50.4044 -79.7205 -50.4023 261.491 GPRESSURE: 9153000 -32.3445 -118.258 1.1054 -87.5909 76.6164 -41.3333 -72.8881 -4.92071 290.466 PRESSAVG: 9153000 15.5094 5.7551 10.8591 5.75512 -23.7169 -10.4813 10.8591 -10.4814 14.5323 GPRESSAVG: 9153000 15.1756 5.65045 11.2134 5.82471 -23.4922 -10.7128 10.7567 -10.7089 14.6645 TIMING: 9153000 CPU: 24068.1, 0.00260342/step Wall: 24068.1, 0.00260342/step, 0.612527 hours remaining, 210.312500 MB of memory in use. ENERGY: 9153000 668.6357 1871.2128 1852.0148 117.8959 -213305.5343 18418.4556 0.0000 0.0000 34741.6463 -155635.6732 300.7611 -190377.3195 -155535.4735 299.2609 79.5464 111.5792 562427.3058 2.1083 2.1160 PRESSURE: 9154000 -47.5953 -14.3647 -140.763 -14.3648 192.837 143.189 -140.762 143.189 -198.255 GPRESSURE: 9154000 3.84859 49.6151 -184.754 -80.7191 210.031 100.441 -215.502 106.746 -171.551 PRESSAVG: 9154000 -0.561633 -4.84786 0.740855 -4.84789 4.96835 -8.07202 0.740862 -8.07201 -4.57164 GPRESSAVG: 9154000 -0.459501 -5.10332 0.727858 -4.99484 4.79613 -8.08358 0.911108 -7.9257 -4.32475 TIMING: 9154000 CPU: 24070.6, 0.00257823/step Wall: 24070.6, 0.00257823/step, 0.605884 hours remaining, 210.312500 MB of memory in use. ENERGY: 9154000 596.0798 1887.2209 1866.8344 115.2576 -212874.5733 18205.6738 0.0000 0.0000 34656.5950 -155546.9119 300.0248 -190203.5068 -155459.4616 299.9102 -17.6711 14.1094 561915.5734 -0.0550 0.0040 PRESSURE: 9155000 62.1891 -44.1346 31.4963 -44.1338 102.59 5.92079 31.4961 5.92059 -91.468 GPRESSURE: 9155000 85.9558 5.39896 25.8246 -86.854 105.993 59.3263 103.206 57.4913 -20.9016 PRESSAVG: 9155000 -38.5059 -19.8743 -45.9608 -19.8743 12.6237 39.3381 -45.9608 39.3382 16.0401 GPRESSAVG: 9155000 -38.328 -19.3363 -45.3372 -20.195 12.9852 39.6029 -46.0509 39.7064 15.9941 TIMING: 9155000 CPU: 24073.2, 0.00258682/step Wall: 24073.2, 0.00258682/step, 0.607184 hours remaining, 210.312500 MB of memory in use. ENERGY: 9155000 593.8917 1856.3705 1834.5536 89.9346 -212836.1083 18113.0621 0.0000 0.0000 34563.0130 -155785.2828 299.2147 -190348.2958 -155689.2991 298.9739 24.4371 57.0156 561298.1503 -3.2807 -3.1162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9155000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9155000 WRITING COORDINATES TO RESTART FILE AT STEP 9155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9156000 96.0681 -107.918 -66.6654 -107.919 55.9848 -36.5333 -66.6659 -36.5332 124.413 GPRESSURE: 9156000 98.5035 -89.2839 -36.6996 -162.358 82.0392 -124.582 -67.3845 -34.0454 183.809 PRESSAVG: 9156000 -4.55932 14.547 1.94668 14.547 20.7299 -3.93909 1.94668 -3.93912 -19.2977 GPRESSAVG: 9156000 -4.64057 14.6052 1.73743 15.0324 20.7778 -3.65353 1.4797 -4.12265 -19.2438 TIMING: 9156000 CPU: 24075.8, 0.00260269/step Wall: 24075.8, 0.00260269/step, 0.610187 hours remaining, 210.312500 MB of memory in use. ENERGY: 9156000 656.9506 1908.3481 1826.9736 101.3961 -213145.2941 18378.1266 0.0000 0.0000 34523.6160 -155749.8832 298.8736 -190273.4991 -155665.2247 298.9902 92.1553 121.4507 562627.8655 -1.0424 -1.0355 LDB: ============= START OF LOAD BALANCING ============== 24080 LDB: ============== END OF LOAD BALANCING =============== 24080 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24080 LDB: ============= START OF LOAD BALANCING ============== 24080.2 LDB: Largest compute 5797 load 0.024878 is 20.7% of average load 0.120432 LDB: Average compute 0.001350 is 1.1% of average load 0.120432 LDB: TIME 24080.2 LOAD: AVG 0.120432 MAX 0.166288 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24080.2 LOAD: AVG 0.120432 MAX 0.166288 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 24080.2 LOAD: AVG 0.120432 MAX 0.166288 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24080.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24080.2 PRESSURE: 9157000 -247.306 -59.2573 -75.1259 -59.2584 -273.382 99.3525 -75.1264 99.3521 72.9721 GPRESSURE: 9157000 -167.116 -90.6894 -76.7048 -23.0494 -229.943 58.9854 -81.4953 134.337 62.5448 PRESSAVG: 9157000 -10.5315 -23.5696 20.0025 -23.5696 -0.635533 -0.616005 20.0025 -0.615961 1.68872 GPRESSAVG: 9157000 -10.4836 -23.5864 19.7506 -23.3415 -0.356968 -1.10735 20.3773 -0.767678 1.54005 TIMING: 9157000 CPU: 24078.4, 0.00259784/step Wall: 24078.4, 0.00259784/step, 0.608326 hours remaining, 211.589844 MB of memory in use. ENERGY: 9157000 640.5799 1858.5781 1840.5655 112.2603 -213127.2045 18076.3986 0.0000 0.0000 34485.7570 -156113.0652 298.5458 -190598.8222 -156020.7648 298.3339 -149.2387 -111.5049 561697.8136 -3.1595 -3.1002 PRESSURE: 9158000 -100.565 -108.608 -90.3922 -108.609 -129.917 -65.0373 -90.3916 -65.0382 27.6854 GPRESSURE: 9158000 -39.4489 -41.7853 -49.1701 -81.2564 -91.2762 -113.095 -106.684 -108.027 24.4353 PRESSAVG: 9158000 -10.1622 27.9085 25.1493 27.9085 10.1572 9.11203 25.1494 9.11202 -0.774131 GPRESSAVG: 9158000 -10.1146 27.5137 25.0856 27.5349 9.98766 9.05433 25.0368 9.12155 -0.551726 TIMING: 9158000 CPU: 24081, 0.0025772/step Wall: 24081, 0.0025772/step, 0.602777 hours remaining, 211.835938 MB of memory in use. ENERGY: 9158000 638.3605 1862.7071 1817.3323 98.7195 -212974.3963 18131.0642 0.0000 0.0000 34287.3956 -156138.8171 296.8286 -190426.2127 -156054.4378 297.8716 -67.5991 -35.4299 562316.9758 -0.2597 -0.2262 PRESSURE: 9159000 -146.423 150.309 21.3882 150.31 -257.394 16.5413 21.3883 16.5423 -108.318 GPRESSURE: 9159000 -162.17 205.671 78.7227 76.5243 -216.35 -52.1809 16.2573 34.5927 -42.3705 PRESSAVG: 9159000 33.614 13.534 34.1777 13.534 -32.7884 29.0649 34.1776 29.0649 9.75929 GPRESSAVG: 9159000 33.6063 13.7844 34.1667 13.5622 -32.5305 29.4064 33.7028 29.4379 9.80408 TIMING: 9159000 CPU: 24083.6, 0.00258192/step Wall: 24083.6, 0.00258192/step, 0.603165 hours remaining, 211.835938 MB of memory in use. ENERGY: 9159000 635.1050 1905.7206 1833.9720 125.9557 -212688.1755 18016.9458 0.0000 0.0000 34395.4251 -155775.0511 297.7638 -190170.4763 -155684.5766 298.2142 -170.7116 -140.2968 563231.1831 3.5283 3.6266 PRESSURE: 9160000 -229.368 138.297 21.6969 138.296 123.193 -23.2986 21.6964 -23.2984 216.905 GPRESSURE: 9160000 -236.915 80.946 49.8265 176.137 193.712 2.11578 20.5655 49.1515 249.794 PRESSAVG: 9160000 -18.6504 -6.22278 18.7975 -6.22281 -4.71328 18.5164 18.7975 18.5164 32.8143 GPRESSAVG: 9160000 -18.7012 -5.97035 19.078 -6.54578 -4.73758 18.5734 19.1109 18.3808 32.7378 TIMING: 9160000 CPU: 24086.2, 0.00258542/step Wall: 24086.2, 0.00258542/step, 0.603264 hours remaining, 211.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9160000 657.2150 1843.3437 1852.0442 113.7890 -212916.3468 18198.3745 0.0000 0.0000 34616.0615 -155635.5189 299.6739 -190251.5804 -155540.8414 299.0230 36.9101 68.8639 560979.3908 3.1502 3.0997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9160000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9160000 WRITING COORDINATES TO RESTART FILE AT STEP 9160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24090.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24090.4 LDB: =============== DONE WITH MIGRATION ================ 24090.4 LDB: ============= START OF LOAD BALANCING ============== 24090.6 LDB: Largest compute 5797 load 0.026310 is 21.8% of average load 0.120432 LDB: Average compute 0.001352 is 1.1% of average load 0.120432 LDB: TIME 24090.6 LOAD: AVG 0.120432 MAX 0.165156 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 24090.6 LOAD: AVG 0.120432 MAX 0.165156 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: TIME 24090.6 LOAD: AVG 0.120432 MAX 0.165156 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24090.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24090.6 PRESSURE: 9161000 -10.6017 -27.861 173.938 -27.8606 -345.732 -55.8848 173.937 -55.8828 -86.1425 GPRESSURE: 9161000 31.0532 15.542 148.534 -25.8798 -355.249 -10.3475 256.744 -64.0134 -26.5937 PRESSAVG: 9161000 -0.0247714 4.01514 3.51448 4.01518 -28.8264 -31.2651 3.51448 -31.2652 12.2195 GPRESSAVG: 9161000 0.221244 3.72303 3.38189 4.41568 -28.8844 -31.2357 3.01584 -31.2521 12.4076 TIMING: 9161000 CPU: 24088.8, 0.00265098/step Wall: 24088.8, 0.00265098/step, 0.617825 hours remaining, 212.558594 MB of memory in use. ENERGY: 9161000 636.1848 1944.3703 1844.5797 110.0910 -212579.3505 17924.2665 0.0000 0.0000 34805.5289 -155314.3293 301.3141 -190119.8582 -155214.4566 300.3725 -147.4921 -116.9300 562384.0919 -5.5439 -5.4185 PRESSURE: 9162000 -103.964 10.3129 -81.7813 10.3124 259.378 -165.203 -81.7817 -165.204 -274.004 GPRESSURE: 9162000 -54.3551 165.748 -93.838 -31.9107 259.339 -209.635 25.6129 -49.9735 -225.601 PRESSAVG: 9162000 10.0579 4.35528 -9.70406 4.35535 -9.96966 -16.1381 -9.70402 -16.1381 8.24519 GPRESSAVG: 9162000 10.2311 4.56708 -10.0468 4.07159 -9.7987 -16.0972 -9.22312 -16.1941 8.02363 TIMING: 9162000 CPU: 24091.4, 0.00257896/step Wall: 24091.4, 0.00257896/step, 0.600325 hours remaining, 212.761719 MB of memory in use. ENERGY: 9162000 637.4799 1901.4418 1828.4435 113.5554 -212541.4139 18067.2407 0.0000 0.0000 34731.2942 -155261.9584 300.6715 -189993.2526 -155170.3792 300.4123 -39.5296 -6.8722 561347.3721 2.7778 2.8187 PRESSURE: 9163000 -16.666 66.9949 -15.1046 66.9932 8.12954 46.3425 -15.1051 46.342 46.783 GPRESSURE: 9163000 62.8123 95.5523 -88.3371 83.5739 -14.9535 26.3754 55.7785 33.6187 83.2981 PRESSAVG: 9163000 -10.5518 -13.7281 5.17674 -13.7281 0.0671555 41.1336 5.17674 41.1336 10.7449 GPRESSAVG: 9163000 -10.4435 -13.4135 5.14672 -13.5782 -0.0411405 41.0236 5.37473 41.1481 10.6827 TIMING: 9163000 CPU: 24094, 0.00258481/step Wall: 24094, 0.00258481/step, 0.600968 hours remaining, 212.761719 MB of memory in use. ENERGY: 9163000 656.0303 1953.5963 1834.5604 103.0828 -212544.5384 18184.2777 0.0000 0.0000 34621.9481 -155191.0429 299.7249 -189812.9910 -155099.2624 300.5101 12.7488 43.7190 562882.1383 0.0868 0.0660 PRESSURE: 9164000 -240.902 -19.385 44.1265 -19.3853 -47.7237 -70.8137 44.1265 -70.8132 -180.035 GPRESSURE: 9164000 -151.761 13.0303 66.3564 1.28177 -37.7789 -86.2434 33.4601 -51.4467 -183.83 PRESSAVG: 9164000 25.0447 -6.78266 -13.5606 -6.78266 -16.7134 15.5461 -13.5606 15.5461 3.91051 GPRESSAVG: 9164000 24.6531 -7.06228 -13.1232 -6.82164 -16.5019 15.5571 -13.7436 15.4961 4.23393 TIMING: 9164000 CPU: 24096.6, 0.00258663/step Wall: 24096.6, 0.00258663/step, 0.600672 hours remaining, 212.832031 MB of memory in use. ENERGY: 9164000 689.1059 1914.6987 1826.9935 111.9136 -212204.9519 17925.0353 0.0000 0.0000 34782.4300 -154954.7749 301.1142 -189737.2049 -154867.4738 301.1998 -156.2202 -124.4564 562149.0904 4.0806 4.1284 LDB: ============= START OF LOAD BALANCING ============== 24100.7 LDB: ============== END OF LOAD BALANCING =============== 24100.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24100.7 LDB: ============= START OF LOAD BALANCING ============== 24101 LDB: Largest compute 5797 load 0.025768 is 21.4% of average load 0.120380 LDB: Average compute 0.001354 is 1.1% of average load 0.120380 LDB: TIME 24101 LOAD: AVG 0.12038 MAX 0.165079 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 24101 LOAD: AVG 0.12038 MAX 0.165079 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 24101 LOAD: AVG 0.12038 MAX 0.165079 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24101 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24101 PRESSURE: 9165000 37.0117 52.4239 101.674 52.424 -111.504 47.0281 101.674 47.0265 -71.5045 GPRESSURE: 9165000 81.9914 9.09425 108.145 71.3607 -80.3787 -32.9347 116.253 42.1907 -53.9302 PRESSAVG: 9165000 10.0012 8.01745 -5.8483 8.01743 -2.97002 18.3305 -5.84832 18.3305 0.712665 GPRESSAVG: 9165000 10.1647 8.06731 -5.93419 7.97467 -2.94776 18.4539 -5.9518 17.8377 0.63008 TIMING: 9165000 CPU: 24099.2, 0.00259171/step Wall: 24099.2, 0.00259171/step, 0.601132 hours remaining, 212.886719 MB of memory in use. ENERGY: 9165000 635.1154 1961.8128 1832.5146 107.2599 -212611.8245 18166.4181 0.0000 0.0000 34678.3820 -155230.3217 300.2134 -189908.7037 -155133.5633 301.6795 -48.6655 -17.4391 564047.9928 2.5813 2.6157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9165000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9165000 WRITING COORDINATES TO RESTART FILE AT STEP 9165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9166000 -35.5434 -71.0878 67.9917 -71.0874 -88.6339 -113.685 67.9916 -113.685 -158.152 GPRESSURE: 9166000 -33.0535 -112.732 108.712 -12.1881 -34.8232 -107.525 41.6685 -83.3627 -130.553 PRESSAVG: 9166000 2.70798 12.947 41.7866 12.9469 -21.2263 2.73033 41.7866 2.7303 19.0717 GPRESSAVG: 9166000 2.58766 12.8351 41.7275 12.6818 -21.1976 2.35482 41.7404 2.87573 18.9878 TIMING: 9166000 CPU: 24101.9, 0.00269508/step Wall: 24101.9, 0.00269508/step, 0.624359 hours remaining, 213.089844 MB of memory in use. ENERGY: 9166000 644.2074 1872.6917 1833.7871 105.0993 -212841.1870 18130.5756 0.0000 0.0000 34734.6823 -155520.1435 300.7008 -190254.8258 -155425.5185 300.5063 -94.1098 -66.1433 563734.9539 0.1845 0.1260 PRESSURE: 9167000 -96.9453 16.463 -18.3219 16.464 -250.074 -148.417 -18.3232 -148.417 -168.063 GPRESSURE: 9167000 -21.4519 29.7489 -67.4914 67.9415 -229.155 -134.423 -13.6309 -120.163 -160.534 PRESSAVG: 9167000 23.261 32.6545 7.52345 32.6545 12.9368 5.46552 7.52345 5.46556 -24.7105 GPRESSAVG: 9167000 23.3507 33.0861 7.25429 32.5052 12.9291 5.73082 7.39441 5.38777 -24.8041 TIMING: 9167000 CPU: 24104.4, 0.00259179/step Wall: 24104.4, 0.00259179/step, 0.599711 hours remaining, 213.160156 MB of memory in use. ENERGY: 9167000 655.4339 1888.1506 1827.3142 106.9400 -212244.5571 17761.3906 0.0000 0.0000 34639.2019 -155366.1260 299.8742 -190005.3278 -155267.7512 300.2549 -171.6940 -137.0470 562405.8846 3.8291 3.8252 PRESSURE: 9168000 75.5163 72.0305 151.511 72.0292 139.813 -109.504 151.511 -109.503 -120.254 GPRESSURE: 9168000 86.4746 76.6688 170.719 65.2227 213.098 -78.0473 156.749 -126.458 -102.457 PRESSAVG: 9168000 -1.6146 -4.44616 6.9911 -4.44615 -35.9671 -5.19763 6.99108 -5.19769 40.4539 GPRESSAVG: 9168000 -1.61841 -4.83479 7.1851 -3.93109 -35.8496 -5.17285 7.15771 -5.31395 40.2583 TIMING: 9168000 CPU: 24107, 0.00257982/step Wall: 24107, 0.00257982/step, 0.596226 hours remaining, 213.160156 MB of memory in use. ENERGY: 9168000 630.3699 1880.3342 1833.5973 112.0120 -212907.8750 18225.9753 0.0000 0.0000 34804.8788 -155420.7076 301.3085 -190225.5865 -155324.3472 300.1784 31.6918 65.7053 561903.3911 0.9574 0.9301 LDB: ============= START OF LOAD BALANCING ============== 24111.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24111.2 LDB: =============== DONE WITH MIGRATION ================ 24111.2 LDB: ============= START OF LOAD BALANCING ============== 24111.4 LDB: Largest compute 5797 load 0.025292 is 21.0% of average load 0.120542 LDB: Average compute 0.001358 is 1.1% of average load 0.120542 LDB: TIME 24111.4 LOAD: AVG 0.120542 MAX 0.166083 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.336 MB LDB: TIME 24111.4 LOAD: AVG 0.120542 MAX 0.166083 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 24111.4 LOAD: AVG 0.120542 MAX 0.166083 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: ============== END OF LOAD BALANCING =============== 24111.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24111.4 PRESSURE: 9169000 -8.44146 48.724 -191.674 48.7234 10.6371 -64.933 -191.674 -64.9322 -348.796 GPRESSURE: 9169000 69.3544 58.5595 -148.475 81.829 11.6257 -37.6604 -186.248 -91.8053 -329.142 PRESSAVG: 9169000 -19.4998 -5.95903 -22.5089 -5.95903 9.13194 -7.9372 -22.5089 -7.93718 -1.74105 GPRESSAVG: 9169000 -19.4046 -5.7863 -22.4916 -6.31278 9.09147 -8.16575 -22.6825 -7.66607 -1.56395 TIMING: 9169000 CPU: 24109.6, 0.00259941/step Wall: 24109.6, 0.00259941/step, 0.60003 hours remaining, 211.265625 MB of memory in use. ENERGY: 9169000 648.4874 1896.8114 1829.4659 107.4032 -212736.4103 17934.4827 0.0000 0.0000 34610.2171 -155709.5428 299.6233 -190319.7598 -155606.4757 299.8312 -115.5334 -82.7207 562723.4370 -4.0363 -3.9590 PRESSURE: 9170000 -22.2195 110.945 85.6017 110.946 -188.465 -43.1699 85.601 -43.1716 -50.5416 GPRESSURE: 9170000 -12.2332 -5.83912 22.795 74.3717 -123.278 -26.9014 123.768 -10.3745 -26.0703 PRESSAVG: 9170000 -2.82329 -17.2151 -7.31894 -17.2152 6.32055 -8.47791 -7.3189 -8.47797 -5.93285 GPRESSAVG: 9170000 -2.87909 -17.0479 -7.4591 -17.2419 6.41875 -8.1475 -6.9244 -8.55028 -5.98422 TIMING: 9170000 CPU: 24112.2, 0.002583/step Wall: 24112.2, 0.002583/step, 0.595525 hours remaining, 211.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9170000 658.3070 1896.7272 1815.3049 110.8046 -212754.0707 18040.4106 0.0000 0.0000 34481.9766 -155750.5398 298.5131 -190232.5164 -155655.3965 299.0689 -87.0755 -53.8606 561153.4915 -0.8119 -0.8149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9170000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9170000 WRITING COORDINATES TO RESTART FILE AT STEP 9170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9171000 -81.7854 -202.607 -93.5577 -202.607 -79.7501 90.0798 -93.5585 90.0792 -216.086 GPRESSURE: 9171000 1.46792 -217.907 -78.4268 -252.88 -76.7816 107.265 -8.50582 129.015 -219.074 PRESSAVG: 9171000 -17.5714 -20.7095 23.0168 -20.7095 24.8714 1.86879 23.0168 1.86877 7.74465 GPRESSAVG: 9171000 -17.3845 -20.8941 23.1341 -20.7648 24.747 1.87119 23.0646 2.16213 7.77911 TIMING: 9171000 CPU: 24114.9, 0.00267374/step Wall: 24114.9, 0.00267374/step, 0.615704 hours remaining, 211.734375 MB of memory in use. ENERGY: 9171000 601.3974 1903.8626 1858.5049 115.0126 -212634.9363 17961.7479 0.0000 0.0000 34623.5885 -155570.8225 299.7391 -190194.4110 -155481.5712 299.6385 -125.8738 -98.1292 563838.0960 5.0149 5.0472 PRESSURE: 9172000 265.811 -12.6561 96.0817 -12.6561 303.014 212.893 96.0822 212.891 178.329 GPRESSURE: 9172000 277.054 -86.6992 87.5793 72.4869 313.414 249.61 59.3404 227.77 248.563 PRESSAVG: 9172000 -36.3103 -6.12217 -21.6676 -6.12218 45.9502 32.8286 -21.6676 32.8285 -12.5849 GPRESSAVG: 9172000 -36.4808 -6.28222 -21.9365 -5.85228 46.2628 32.3036 -21.0042 32.804 -12.6321 TIMING: 9172000 CPU: 24117.5, 0.00258822/step Wall: 24117.5, 0.00258822/step, 0.59529 hours remaining, 211.734375 MB of memory in use. ENERGY: 9172000 620.2599 1929.9087 1850.8903 114.4148 -213187.6697 18594.2246 0.0000 0.0000 34693.3150 -155384.6564 300.3427 -190077.9714 -155295.5394 299.9240 249.0515 279.6768 562295.1283 -0.9816 -0.9501 LDB: ============= START OF LOAD BALANCING ============== 24121.6 LDB: ============== END OF LOAD BALANCING =============== 24121.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24121.6 LDB: ============= START OF LOAD BALANCING ============== 24121.9 LDB: Largest compute 5797 load 0.025817 is 21.5% of average load 0.120357 LDB: Average compute 0.001356 is 1.1% of average load 0.120357 LDB: TIME 24121.9 LOAD: AVG 0.120357 MAX 0.162863 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.105 MB LDB: TIME 24121.9 LOAD: AVG 0.120357 MAX 0.162863 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 24121.9 LOAD: AVG 0.120357 MAX 0.162863 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: ============== END OF LOAD BALANCING =============== 24121.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24121.9 PRESSURE: 9173000 55.3365 154.793 10.3755 154.792 94.8825 51.6034 10.3754 51.6025 -48.6228 GPRESSURE: 9173000 146.374 209.962 -44.1781 136.678 84.3328 60.4926 43.4342 97.3324 -37.1322 PRESSAVG: 9173000 -7.44541 40.2923 25.9531 40.2922 -2.48999 18.9137 25.9531 18.9137 16.9886 GPRESSAVG: 9173000 -7.42111 40.2013 26.1973 40.136 -2.40804 19.2683 25.5069 18.5987 16.7617 TIMING: 9173000 CPU: 24120.1, 0.0026004/step Wall: 24120.1, 0.0026004/step, 0.59737 hours remaining, 211.132812 MB of memory in use. ENERGY: 9173000 677.5110 1876.9957 1811.5210 110.6449 -212972.9795 18010.0705 0.0000 0.0000 34791.9095 -155694.3268 301.1962 -190486.2363 -155600.6860 299.8232 33.8654 64.5248 559780.7205 2.3511 2.3109 PRESSURE: 9174000 14.4758 54.8415 -6.48328 54.8421 13.9339 87.0404 -6.48298 87.0401 -161.89 GPRESSURE: 9174000 26.2594 83.927 17.4549 -12.9257 22.4195 33.7496 23.7019 176.756 -72.6048 PRESSAVG: 9174000 16.6394 -27.4077 15.4756 -27.4077 -3.61989 19.4882 15.4756 19.4882 -8.58618 GPRESSAVG: 9174000 16.4613 -26.9732 15.4796 -27.5493 -3.7305 19.5719 15.2993 19.5994 -8.22361 TIMING: 9174000 CPU: 24122.7, 0.00258042/step Wall: 24122.7, 0.00258042/step, 0.592062 hours remaining, 211.332031 MB of memory in use. ENERGY: 9174000 650.3718 1921.4787 1829.6329 91.6035 -212909.3398 18207.2030 0.0000 0.0000 34528.7056 -155680.3443 298.9177 -190209.0498 -155590.1151 299.1806 -44.4935 -7.9753 563586.5307 1.4778 1.5024 PRESSURE: 9175000 14.8365 28.9158 113.178 28.9158 -26.1219 -87.4364 113.178 -87.4373 -104.571 GPRESSURE: 9175000 30.1106 58.7777 166.145 -65.4615 -15.0497 -52.2686 88.4898 -72.0029 -37.6644 PRESSAVG: 9175000 1.31317 0.890353 3.87717 0.890365 27.7427 -5.97193 3.87715 -5.97193 -14.8607 GPRESSAVG: 9175000 1.21807 0.697011 3.82155 0.785338 27.6858 -6.1528 4.18491 -6.06794 -14.8911 TIMING: 9175000 CPU: 24125.3, 0.00259628/step Wall: 24125.3, 0.00259628/step, 0.594981 hours remaining, 211.332031 MB of memory in use. ENERGY: 9175000 673.2098 1917.3350 1858.0244 105.9464 -213023.7975 18190.4159 0.0000 0.0000 34405.1690 -155873.6969 297.8482 -190278.8659 -155778.2099 298.8949 -38.6189 -7.5345 564149.0121 4.7317 4.6709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9175000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9175000 WRITING COORDINATES TO RESTART FILE AT STEP 9175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9176000 -63.3727 -138.994 -133.844 -138.995 -176.456 -116.093 -133.845 -116.093 249.796 GPRESSURE: 9176000 13.2631 -153.347 -92.3404 -56.1679 -118.87 -168.463 -198.368 -49.6467 208.961 PRESSAVG: 9176000 2.08966 0.495326 -34.3195 0.495321 10.6792 -29.6098 -34.3195 -29.6098 -1.23096 GPRESSAVG: 9176000 2.11037 0.261577 -34.1726 0.946756 10.8528 -29.7474 -34.4384 -29.2979 -1.36733 TIMING: 9176000 CPU: 24127.9, 0.00264667/step Wall: 24127.9, 0.00264667/step, 0.605793 hours remaining, 211.332031 MB of memory in use. ENERGY: 9176000 668.0186 1837.6483 1829.2088 99.0474 -213086.4107 18262.1778 0.0000 0.0000 34406.7047 -155983.6052 297.8615 -190390.3098 -155884.6818 298.7184 3.3225 34.4514 562451.1841 3.8460 3.8653 LDB: ============= START OF LOAD BALANCING ============== 24132 LDB: ============== END OF LOAD BALANCING =============== 24132 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24132 LDB: ============= START OF LOAD BALANCING ============== 24132.3 LDB: Largest compute 5809 load 0.027193 is 22.6% of average load 0.120385 LDB: Average compute 0.001360 is 1.1% of average load 0.120385 LDB: TIME 24132.3 LOAD: AVG 0.120385 MAX 0.163854 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.398 MB LDB: TIME 24132.3 LOAD: AVG 0.120385 MAX 0.163854 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: TIME 24132.3 LOAD: AVG 0.120385 MAX 0.163854 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24132.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24132.3 PRESSURE: 9177000 -223.96 0.431101 147.502 0.429973 -174.856 48.694 147.502 48.6937 -126.131 GPRESSURE: 9177000 -214.064 43.2927 194.719 35.7063 -161.155 225.14 78.715 -105.332 -42.7871 PRESSAVG: 9177000 -4.7304 14.2795 -22.1634 14.2795 -8.93861 -0.0729226 -22.1634 -0.0729583 22.1541 GPRESSAVG: 9177000 -4.76354 14.5914 -22.0349 13.833 -9.15029 0.412159 -22.7934 -0.258015 22.3575 TIMING: 9177000 CPU: 24130.5, 0.00259935/step Wall: 24130.5, 0.00259935/step, 0.59424 hours remaining, 213.062500 MB of memory in use. ENERGY: 9177000 652.3919 1893.3258 1840.6935 92.4238 -212119.3377 17761.1370 0.0000 0.0000 34348.5179 -155530.8479 297.3578 -189879.3658 -155436.3768 298.9181 -174.9822 -139.3353 563961.3237 2.8284 2.8146 PRESSURE: 9178000 -178.61 71.2651 2.69934 71.265 -183.776 -117.916 2.69947 -117.916 -120.544 GPRESSURE: 9178000 -141.48 134.088 4.9874 68.3975 -101.726 -126.699 -49.6032 -147.577 -127.058 PRESSAVG: 9178000 -6.80957 24.8458 17.682 24.8458 16.3923 18.1983 17.682 18.1983 -18.0766 GPRESSAVG: 9178000 -6.91142 24.2632 16.894 25.2849 16.2377 18.1483 18.4434 18.3612 -18.1626 TIMING: 9178000 CPU: 24133.1, 0.00257697/step Wall: 24133.1, 0.00257697/step, 0.588408 hours remaining, 213.265625 MB of memory in use. ENERGY: 9178000 676.3143 1859.0620 1818.6537 108.0472 -212916.4864 18010.8118 0.0000 0.0000 34648.4381 -155795.1593 299.9542 -190443.5974 -155702.5739 298.7860 -160.9766 -123.4215 561460.7139 -2.8313 -2.9454 PRESSURE: 9179000 -8.89605 -126.21 -116.338 -126.21 -182.862 -27.649 -116.339 -27.6484 -11.633 GPRESSURE: 9179000 -29.8298 -167.046 -39.6293 -76.6139 -95.9907 -1.57837 -147.89 -114.102 11.8832 PRESSAVG: 9179000 10.6557 -15.269 -8.71285 -15.2691 13.4873 -24.2955 -8.71285 -24.2955 -15.1111 GPRESSAVG: 9179000 10.6448 -15.2426 -8.42886 -15.364 13.7325 -24.0336 -8.73065 -24.5535 -15.2687 TIMING: 9179000 CPU: 24135.7, 0.00258532/step Wall: 24135.7, 0.00258532/step, 0.589598 hours remaining, 213.265625 MB of memory in use. ENERGY: 9179000 653.6701 1873.5284 1805.9616 102.7250 -212872.6022 17946.5760 0.0000 0.0000 34446.1781 -156043.9631 298.2032 -190490.1411 -155945.8569 298.2449 -67.7971 -37.9791 561519.0597 3.0107 3.0362 PRESSURE: 9180000 -196.9 144.271 54.695 144.271 -92.3952 -108.85 54.6958 -108.849 -222.155 GPRESSURE: 9180000 -203.46 135.161 62.1592 124.619 -19.3841 -74.3388 90.3934 -67.0562 -185.78 PRESSAVG: 9180000 -17.4589 0.485207 -35.2252 0.485176 15.0509 -23.0358 -35.2252 -23.0358 -5.50488 GPRESSAVG: 9180000 -17.0835 0.928647 -35.2466 0.566712 14.8681 -23.5665 -35.5142 -22.7691 -5.67353 TIMING: 9180000 CPU: 24138.3, 0.00259202/step Wall: 24138.3, 0.00259202/step, 0.590405 hours remaining, 213.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9180000 659.6122 1889.2889 1832.3770 90.5053 -213122.1205 18059.1447 0.0000 0.0000 34628.6293 -155962.5630 299.7827 -190591.1923 -155871.1062 299.0396 -170.4836 -136.2080 562500.0189 -2.6376 -2.6296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9180000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9180000 WRITING COORDINATES TO RESTART FILE AT STEP 9180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24142.5 LDB: ============== END OF LOAD BALANCING =============== 24142.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24142.5 LDB: ============= START OF LOAD BALANCING ============== 24142.8 LDB: Largest compute 5809 load 0.028847 is 24.0% of average load 0.120330 LDB: Average compute 0.001359 is 1.1% of average load 0.120330 LDB: TIME 24142.8 LOAD: AVG 0.12033 MAX 0.165663 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 24142.8 LOAD: AVG 0.12033 MAX 0.165663 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 24142.8 LOAD: AVG 0.12033 MAX 0.165663 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: ============== END OF LOAD BALANCING =============== 24142.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24142.8 PRESSURE: 9181000 23.8227 60.341 -120.37 60.3417 -236.756 44.2985 -120.371 44.298 -299.843 GPRESSURE: 9181000 30.0897 9.11887 -104.265 34.116 -245.269 121.306 -53.245 7.72309 -199.668 PRESSAVG: 9181000 -6.79253 -7.74659 5.52786 -7.74661 -1.03702 31.0748 5.52787 31.0748 25.7223 GPRESSAVG: 9181000 -7.29471 -7.70027 5.40737 -7.63304 -0.779499 31.4244 6.03147 31.185 26.3104 TIMING: 9181000 CPU: 24141, 0.00275286/step Wall: 24141, 0.00275286/step, 0.626275 hours remaining, 211.535156 MB of memory in use. ENERGY: 9181000 667.7298 1867.4112 1835.9013 119.1711 -213048.8812 18184.1718 0.0000 0.0000 34679.9369 -155694.5591 300.2269 -190374.4961 -155598.8234 298.9579 -170.9253 -138.2824 562530.7930 5.9643 6.0787 PRESSURE: 9182000 -210.879 85.0906 43.1129 85.0912 24.6878 52.3629 43.1134 52.3639 -154.893 GPRESSURE: 9182000 -194.917 155.002 28.5555 53.8137 82.1373 77.8783 28.706 86.2008 -126.216 PRESSAVG: 9182000 21.9865 -16.0649 1.14812 -16.0649 -14.1803 3.22233 1.14809 3.22232 -2.97452 GPRESSAVG: 9182000 22.163 -15.9427 0.997845 -16.3923 -13.8425 2.98617 0.607771 3.27893 -3.4439 TIMING: 9182000 CPU: 24143.6, 0.00260006/step Wall: 24143.6, 0.00260006/step, 0.59079 hours remaining, 211.734375 MB of memory in use. ENERGY: 9182000 633.3789 1890.1189 1840.2318 114.7924 -212709.4196 17903.7236 0.0000 0.0000 34859.3033 -155467.8706 301.7797 -190327.1739 -155366.8791 299.8759 -113.6946 -79.6652 561057.6188 1.6106 1.6255 PRESSURE: 9183000 134.131 -128.75 -73.4351 -128.75 -310.752 -260.544 -73.4339 -260.543 16.3035 GPRESSURE: 9183000 115.464 -146.479 -58.3108 -148.928 -217.413 -160.585 -36.3712 -301.117 27.3305 PRESSAVG: 9183000 -9.63535 -16.5385 26.0625 -16.5385 -5.26789 3.61805 26.0625 3.61801 18.4783 GPRESSAVG: 9183000 -9.69605 -16.6369 26.8609 -16.8508 -5.23267 3.38595 26.0664 3.86575 18.5582 TIMING: 9183000 CPU: 24146.2, 0.00259292/step Wall: 24146.2, 0.00259292/step, 0.58845 hours remaining, 211.734375 MB of memory in use. ENERGY: 9183000 674.6751 1885.9760 1822.1849 108.7290 -212532.9834 17968.7880 0.0000 0.0000 34656.0223 -155416.6080 300.0198 -190072.6303 -155311.5755 300.3776 -53.4392 -24.8726 561417.1215 1.1917 1.2098 PRESSURE: 9184000 -110.975 112.719 103.272 112.718 -158.176 182.215 103.271 182.213 216.429 GPRESSURE: 9184000 -56.3946 26.8819 104.951 137.969 -147.342 182.979 78.2445 201.276 242.569 PRESSAVG: 9184000 10.0012 0.580745 9.37305 0.580763 -26.4544 4.48868 9.37308 4.48863 11.6079 GPRESSAVG: 9184000 10.5334 0.521135 8.30287 0.895714 -26.7408 4.38147 9.93268 4.56546 11.3112 TIMING: 9184000 CPU: 24148.8, 0.00259493/step Wall: 24148.8, 0.00259493/step, 0.588184 hours remaining, 211.734375 MB of memory in use. ENERGY: 9184000 637.6945 1890.6289 1829.8618 95.7732 -212718.1467 18104.6911 0.0000 0.0000 34650.4217 -155509.0755 299.9714 -190159.4972 -155411.1542 300.5699 -17.5740 12.9442 562883.5992 -1.6151 -1.6321 LDB: ============= START OF LOAD BALANCING ============== 24152.9 LDB: ============== END OF LOAD BALANCING =============== 24152.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24152.9 LDB: ============= START OF LOAD BALANCING ============== 24153.2 LDB: Largest compute 5797 load 0.027330 is 22.7% of average load 0.120446 LDB: Average compute 0.001354 is 1.1% of average load 0.120446 LDB: TIME 24153.2 LOAD: AVG 0.120446 MAX 0.165138 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 24153.2 LOAD: AVG 0.120446 MAX 0.165138 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: TIME 24153.2 LOAD: AVG 0.120446 MAX 0.165138 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: ============== END OF LOAD BALANCING =============== 24153.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24153.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9185000 WRITING COORDINATES TO RESTART FILE AT STEP 9185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9185000 215.832 -74.0336 49.608 -74.0346 163.473 -42.8845 49.6073 -42.8846 103.708 GPRESSURE: 9185000 216.936 -21.0594 23.2874 -39.3793 221.467 5.35177 50.5244 8.69571 145.508 PRESSAVG: 9185000 -42.2986 4.45362 18.0345 4.45365 -2.37116 3.06273 18.0345 3.06275 43.7473 GPRESSAVG: 9185000 -42.6222 4.43372 18.3718 4.61868 -2.127 3.62433 17.932 2.6831 43.8177 TIMING: 9185000 CPU: 24151.4, 0.00261562/step Wall: 24151.4, 0.00261562/step, 0.592148 hours remaining, 213.332031 MB of memory in use. ENERGY: 9185000 641.0408 1964.7966 1858.2501 113.3524 -212751.3648 18178.5841 0.0000 0.0000 34607.9417 -155387.3992 299.6036 -189995.3409 -155295.8101 300.5389 161.0044 194.6369 559934.9928 -0.3075 -0.3105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9185000 PRESSURE: 9186000 102.71 -118.377 -24.2824 -118.377 -123.155 -63.3886 -24.2829 -63.3885 126.463 GPRESSURE: 9186000 109.53 -35.9169 -8.09299 -128.055 -78.4351 -88.0174 -50.7551 -100.458 181.334 PRESSAVG: 9186000 -34.8908 -22.7521 38.1132 -22.7522 11.9221 27.639 38.1132 27.639 30.5917 GPRESSAVG: 9186000 -34.4595 -22.6672 38.4053 -22.656 11.9477 27.7068 37.7525 27.442 30.7454 TIMING: 9186000 CPU: 24154, 0.00258867/step Wall: 24154, 0.00258867/step, 0.585326 hours remaining, 213.332031 MB of memory in use. ENERGY: 9186000 574.5530 1935.8557 1859.9817 113.1884 -213074.6059 18310.1451 0.0000 0.0000 34787.6690 -155493.2131 301.1595 -190280.8821 -155399.5613 300.6275 35.3393 70.8096 563003.1617 2.5410 2.7445 PRESSURE: 9187000 118.803 -38.0406 -63.5141 -38.0404 77.5289 -9.60379 -63.5149 -9.60401 -209.561 GPRESSURE: 9187000 113.71 18.3864 -179.915 -27.5145 122.062 11.1284 -49.2749 23.0067 -152.764 PRESSAVG: 9187000 8.96058 20.1771 11.5913 20.1771 -1.58325 -33.3961 11.5913 -33.3962 -4.3567 GPRESSAVG: 9187000 8.78371 20.2064 11.4044 19.9145 -1.31054 -33.5694 11.9918 -33.2175 -4.37799 TIMING: 9187000 CPU: 24156.6, 0.00257958/step Wall: 24156.6, 0.00257958/step, 0.582554 hours remaining, 213.332031 MB of memory in use. ENERGY: 9187000 596.1804 1871.2903 1872.1420 114.6700 -212991.9120 18231.7785 0.0000 0.0000 34449.6616 -155856.1892 298.2334 -190305.8508 -155757.2190 299.7734 -4.4096 27.6694 561928.3997 1.0069 1.0317 PRESSURE: 9188000 -48.9681 31.0489 -130.915 31.0483 7.9512 -5.7257 -130.916 -5.72672 -24.1685 GPRESSURE: 9188000 2.52417 49.0297 -165.659 9.79974 50.5685 42.6748 -188.218 40.8384 -39.1414 PRESSAVG: 9188000 2.89983 17.3626 6.13902 17.3625 -3.94048 -28.0848 6.139 -28.0848 6.17656 GPRESSAVG: 9188000 2.90781 17.1509 5.96952 16.9513 -4.32919 -27.7091 6.06805 -28.1838 6.12691 TIMING: 9188000 CPU: 24159.2, 0.00259138/step Wall: 24159.2, 0.00259138/step, 0.584501 hours remaining, 213.332031 MB of memory in use. ENERGY: 9188000 625.9362 1892.1189 1817.3441 113.6880 -212967.0861 18027.0656 0.0000 0.0000 34510.0079 -155980.9253 298.7558 -190490.9333 -155883.2268 298.9573 -21.7285 4.6504 562338.0114 1.7120 1.5685 LDB: ============= START OF LOAD BALANCING ============== 24163.3 LDB: ============== END OF LOAD BALANCING =============== 24163.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24163.3 LDB: ============= START OF LOAD BALANCING ============== 24163.6 LDB: Largest compute 5797 load 0.028512 is 23.7% of average load 0.120323 LDB: Average compute 0.001362 is 1.1% of average load 0.120323 LDB: TIME 24163.6 LOAD: AVG 0.120323 MAX 0.165864 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.078 MB LDB: TIME 24163.6 LOAD: AVG 0.120323 MAX 0.165864 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.191 MB LDB: TIME 24163.6 LOAD: AVG 0.120323 MAX 0.165864 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24163.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24163.6 PRESSURE: 9189000 -74.6518 -134.767 -232.571 -134.767 -46.9802 25.1308 -232.571 25.13 -223.623 GPRESSURE: 9189000 -57.0678 -148.087 -262.995 -93.3056 -20.1457 30.1233 -211.046 97.789 -185.654 PRESSAVG: 9189000 -10.8191 4.5096 -15.7371 4.50958 -35.8546 -17.6 -15.7371 -17.6 54.7677 GPRESSAVG: 9189000 -10.9785 4.70193 -15.7248 4.51668 -35.7228 -17.9842 -15.596 -16.9872 54.7209 TIMING: 9189000 CPU: 24161.8, 0.00260871/step Wall: 24161.8, 0.00260871/step, 0.587683 hours remaining, 210.765625 MB of memory in use. ENERGY: 9189000 624.8535 1865.5378 1836.4952 110.4678 -212743.0667 17985.4866 0.0000 0.0000 34302.4458 -156017.7799 296.9589 -190320.2257 -155925.2763 298.0706 -115.0852 -87.6224 562884.1993 2.6980 2.6732 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9190000 WRITING COORDINATES TO RESTART FILE AT STEP 9190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9190000 78.6015 0.588453 -95.7341 0.58881 49.4742 -11.9421 -95.7348 -11.9422 25.7714 GPRESSURE: 9190000 137.124 -78.1324 -138.086 24.3702 52.7086 80.4646 -67.3193 -100.11 61.368 PRESSAVG: 9190000 1.48628 -9.34694 -28.453 -9.34693 11.0649 -9.87477 -28.4531 -9.87483 -24.5622 GPRESSAVG: 9190000 1.588 -9.46167 -28.5557 -9.37437 11.0307 -9.66768 -28.0248 -10.1358 -24.7003 TIMING: 9190000 CPU: 24165.3, 0.00357222/step Wall: 24165.3, 0.00357222/step, 0.80375 hours remaining, 210.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9190000 613.8930 1897.3402 1811.9429 111.3854 -212852.6403 18089.6134 0.0000 0.0000 34344.1916 -155984.2738 297.3203 -190328.4654 -155891.4463 298.6126 51.2824 83.7336 561182.7372 -4.0037 -4.0272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9190000 PRESSURE: 9191000 103.788 -91.9858 91.4322 -91.9861 110.2 43.0103 91.4329 43.01 311.067 GPRESSURE: 9191000 69.0944 -87.3738 105.859 -161.408 121.317 121.845 110.431 35.3181 417.911 PRESSAVG: 9191000 -37.7908 16.4923 15.1361 16.4923 14.516 7.80571 15.1361 7.80569 23.2133 GPRESSAVG: 9191000 -38.0464 16.3845 15.6814 16.5926 14.6139 7.42723 14.7318 7.78667 23.3338 TIMING: 9191000 CPU: 24168, 0.00260239/step Wall: 24168, 0.00260239/step, 0.584814 hours remaining, 210.968750 MB of memory in use. ENERGY: 9191000 599.8156 1950.8089 1824.6783 109.9949 -213488.2699 18554.7517 0.0000 0.0000 34637.4863 -155810.7342 299.8594 -190448.2206 -155715.3246 298.3714 175.0184 202.7741 560951.1892 -0.0205 -0.0329 PRESSURE: 9192000 190.412 59.2338 206.758 59.2339 -148.517 -145.997 206.759 -145.997 -146.212 GPRESSURE: 9192000 179.147 68.1647 150.948 87.4051 -81.7753 -80.6776 168.406 -142.281 -84.3275 PRESSAVG: 9192000 -14.1796 -20.5538 -18.2842 -20.5539 6.26038 -15.1687 -18.2842 -15.1687 0.195848 GPRESSAVG: 9192000 -14.1004 -20.2555 -18.8143 -20.6068 6.03822 -15.18 -18.7217 -15.2922 0.249512 TIMING: 9192000 CPU: 24170.5, 0.00258677/step Wall: 24170.5, 0.00258677/step, 0.580586 hours remaining, 210.968750 MB of memory in use. ENERGY: 9192000 654.6371 1891.2610 1816.7140 106.3725 -212859.5269 18174.2607 0.0000 0.0000 34551.0733 -155665.2083 299.1113 -190216.2816 -155568.8640 299.1976 -34.7724 4.3479 562827.2204 -2.5744 -2.6042 LDB: ============= START OF LOAD BALANCING ============== 24174.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24174.7 LDB: =============== DONE WITH MIGRATION ================ 24174.7 LDB: ============= START OF LOAD BALANCING ============== 24174.9 LDB: Largest compute 5797 load 0.027960 is 23.2% of average load 0.120421 LDB: Average compute 0.001357 is 1.1% of average load 0.120421 LDB: TIME 24174.9 LOAD: AVG 0.120421 MAX 0.166904 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 24174.9 LOAD: AVG 0.120421 MAX 0.166904 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 24174.9 LOAD: AVG 0.120421 MAX 0.166904 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24174.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24174.9 PRESSURE: 9193000 95.3632 -139.571 -113.277 -139.57 174.61 67.5355 -113.276 67.535 -66.2445 GPRESSURE: 9193000 119.447 -160.366 -139.936 -170.903 189.034 147.684 -69.2839 38.3779 -8.00532 PRESSAVG: 9193000 -4.08642 -2.99588 -0.468798 -2.99591 16.8104 -17.4185 -0.46877 -17.4185 -5.88826 GPRESSAVG: 9193000 -4.32713 -3.2171 0.168825 -2.9112 17.1084 -17.2193 0.108186 -17.6009 -5.99081 TIMING: 9193000 CPU: 24173.1, 0.00260242/step Wall: 24173.1, 0.00260242/step, 0.583375 hours remaining, 210.695312 MB of memory in use. ENERGY: 9193000 632.0934 1894.8967 1816.8112 112.3931 -213153.6797 18424.3357 0.0000 0.0000 34569.0555 -155704.0942 299.2670 -190273.1497 -155606.0865 298.9774 67.9094 100.1586 563013.4500 2.2786 2.2635 PRESSURE: 9194000 -60.9307 -91.776 -68.5474 -91.7751 -108.318 -178.997 -68.5463 -178.996 11.8853 GPRESSURE: 9194000 3.43608 -142.366 -100.934 -61.4788 -67.0195 -151.462 -78.1595 -98.9099 16.4298 PRESSAVG: 9194000 1.31296 -12.5407 23.6364 -12.5407 26.7378 11.3437 23.6364 11.3437 -12.9807 GPRESSAVG: 9194000 1.33926 -12.7154 23.4679 -12.5465 26.6272 11.7732 23.4178 11.618 -12.9002 TIMING: 9194000 CPU: 24175.7, 0.00259252/step Wall: 24175.7, 0.00259252/step, 0.580437 hours remaining, 211.023438 MB of memory in use. ENERGY: 9194000 622.6673 1874.4542 1805.4968 108.4752 -212807.9761 18091.1280 0.0000 0.0000 34513.9922 -155791.7624 298.7903 -190305.7546 -155700.4097 299.5063 -52.4545 -15.7179 562454.4258 5.0233 5.0221 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9195000 WRITING COORDINATES TO RESTART FILE AT STEP 9195000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9195000 58.8878 66.4146 -296.671 66.4145 139.912 196.276 -296.671 196.275 -162.706 GPRESSURE: 9195000 133.784 165.612 -215.785 31.6836 126.045 175.92 -326.58 113.505 -120.004 PRESSAVG: 9195000 39.1973 -35.4044 17.148 -35.4044 -55.4326 -11.2093 17.148 -11.2093 11.0167 GPRESSAVG: 9195000 38.995 -35.6699 16.9782 -35.6197 -55.4525 -11.1628 17.4103 -11.1572 10.9917 TIMING: 9195000 CPU: 24178.3, 0.00261654/step Wall: 24178.3, 0.00261654/step, 0.585087 hours remaining, 211.023438 MB of memory in use. ENERGY: 9195000 658.7920 1863.7945 1825.4195 110.3928 -213023.8126 18286.5565 0.0000 0.0000 34429.3169 -155849.5403 298.0572 -190278.8573 -155760.4337 299.6576 12.0312 46.6082 561594.9578 -1.7395 -1.8219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9195000 WRITING VELOCITIES TO RESTART FILE AT STEP 9195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9196000 -54.7336 -130.033 119.974 -130.034 -150.021 61.7545 119.973 61.7534 214.157 GPRESSURE: 9196000 21.5027 -141.967 37.0133 -89.6433 -74.2192 72.4983 161.815 52.8303 158.912 PRESSAVG: 9196000 -2.48144 0.789543 9.31193 0.789594 25.5794 37.105 9.31196 37.105 -5.63099 GPRESSAVG: 9196000 -2.21044 1.33771 9.49621 1.02488 25.6812 36.9019 9.2306 37.0292 -5.91431 TIMING: 9196000 CPU: 24180.9, 0.00259719/step Wall: 24180.9, 0.00259719/step, 0.580039 hours remaining, 211.023438 MB of memory in use. ENERGY: 9196000 668.5070 1899.4830 1819.8015 100.3134 -213087.4492 18170.4496 0.0000 0.0000 34656.9646 -155771.9301 300.0280 -190428.8947 -155674.6210 298.9223 3.1344 35.3986 561914.7570 5.8223 5.8521 LDB: ============= START OF LOAD BALANCING ============== 24185.1 LDB: ============== END OF LOAD BALANCING =============== 24185.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24185.1 LDB: ============= START OF LOAD BALANCING ============== 24185.4 LDB: Largest compute 5809 load 0.027884 is 23.2% of average load 0.120405 LDB: Average compute 0.001362 is 1.1% of average load 0.120405 LDB: TIME 24185.4 LOAD: AVG 0.120405 MAX 0.165811 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.695 MB LDB: TIME 24185.4 LOAD: AVG 0.120405 MAX 0.165811 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.695 MB LDB: TIME 24185.4 LOAD: AVG 0.120405 MAX 0.165811 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24185.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24185.4 PRESSURE: 9197000 120.09 -173.43 166.085 -173.432 -59.4748 68.002 166.085 68.0033 -15.9265 GPRESSURE: 9197000 149.573 -216.422 111.209 -128.289 -37.1526 94.824 165.679 25.6718 36.7186 PRESSAVG: 9197000 15.9016 -14.2361 19.2571 -14.2361 -8.20927 26.8052 19.2571 26.8052 -20.456 GPRESSAVG: 9197000 15.7724 -14.716 19.3088 -13.6581 -8.27013 26.2775 19.0214 26.9694 -20.1812 TIMING: 9197000 CPU: 24183.6, 0.00261177/step Wall: 24183.6, 0.00261177/step, 0.58257 hours remaining, 211.476562 MB of memory in use. ENERGY: 9197000 646.7517 1888.3008 1855.0217 109.4553 -213090.9758 18305.6552 0.0000 0.0000 34905.7846 -155380.0066 302.1821 -190285.7911 -155276.7281 299.8529 14.8961 49.7131 563336.8899 -4.2546 -4.2263 PRESSURE: 9198000 -54.1715 86.342 -109.009 86.3409 2.55347 23.2458 -109.008 23.2462 1.89789 GPRESSURE: 9198000 -24.3926 61.4434 -154.602 264.102 60.1365 25.6875 -129.82 54.3803 -3.88542 PRESSAVG: 9198000 -28.333 -3.56586 -4.88746 -3.56586 6.66257 -22.2183 -4.88744 -22.2183 42.4449 GPRESSAVG: 9198000 -28.5315 -3.48437 -4.65879 -4.25707 6.78321 -22.2913 -5.0135 -22.1698 42.4301 TIMING: 9198000 CPU: 24186.2, 0.00259491/step Wall: 24186.2, 0.00259491/step, 0.578088 hours remaining, 211.476562 MB of memory in use. ENERGY: 9198000 678.1735 1932.2673 1826.7297 102.8406 -213282.4953 18295.9113 0.0000 0.0000 34687.1572 -155759.4158 300.2894 -190446.5730 -155660.6570 299.9093 -16.5734 10.6195 561860.8461 6.9248 6.8939 PRESSURE: 9199000 -150.66 1.97155 -228.978 1.97038 -29.7499 7.22373 -228.979 7.2238 40.2462 GPRESSURE: 9199000 -154.456 -37.5126 -350.203 7.16868 91.2458 -12.8502 -160.201 4.92649 18.2901 PRESSAVG: 9199000 -9.26946 -38.6054 -25.8181 -38.6054 42.046 15.8221 -25.8181 15.8221 -14.1923 GPRESSAVG: 9199000 -9.35121 -38.0628 -25.7579 -38.4399 41.861 15.8021 -25.6496 16.0888 -14.0996 TIMING: 9199000 CPU: 24188.7, 0.00258417/step Wall: 24188.7, 0.00258417/step, 0.574977 hours remaining, 211.476562 MB of memory in use. ENERGY: 9199000 632.8561 1928.4873 1849.1995 110.4444 -212659.0895 17977.3227 0.0000 0.0000 34524.7863 -155635.9931 298.8837 -190160.7794 -155537.9276 299.6516 -46.7211 -14.9735 560827.7320 6.1947 6.1367 PRESSURE: 9200000 -141.33 26.5388 -77.3032 26.5385 -90.3383 -6.94398 -77.3035 -6.9441 -238.311 GPRESSURE: 9200000 -158.413 29.5888 -92.3904 26.5517 -22.7108 -9.80076 -100.905 8.90979 -195.244 PRESSAVG: 9200000 -11.3442 5.97687 -5.57273 5.97692 29.0069 -7.43665 -5.57279 -7.43663 -23.7319 GPRESSAVG: 9200000 -11.4215 6.12763 -5.85735 5.55624 28.8848 -7.71811 -5.68786 -7.75671 -23.7579 TIMING: 9200000 CPU: 24191.3, 0.00259108/step Wall: 24191.3, 0.00259108/step, 0.575795 hours remaining, 211.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9200000 616.8050 1904.1417 1854.9736 101.9292 -212742.2879 17990.6497 0.0000 0.0000 34818.1000 -155455.6886 301.4230 -190273.7886 -155359.1801 299.8814 -156.6597 -125.4561 563002.3681 -2.0231 -2.0982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9200000 WRITING COORDINATES TO RESTART FILE AT STEP 9200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24195.5 LDB: ============== END OF LOAD BALANCING =============== 24195.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24195.5 LDB: ============= START OF LOAD BALANCING ============== 24195.7 LDB: Largest compute 5797 load 0.027048 is 22.5% of average load 0.120373 LDB: Average compute 0.001363 is 1.1% of average load 0.120373 LDB: TIME 24195.7 LOAD: AVG 0.120373 MAX 0.164296 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 24195.7 LOAD: AVG 0.120373 MAX 0.164296 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 24195.7 LOAD: AVG 0.120373 MAX 0.164296 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24195.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24195.8 PRESSURE: 9201000 218.18 113.012 -8.81747 113.013 -195.207 89.9941 -8.81735 89.9938 19.5917 GPRESSURE: 9201000 202.601 127.797 40.4619 45.6866 -164.896 126.392 49.0383 92.2802 97.5378 PRESSAVG: 9201000 20.7218 5.36037 13.9019 5.36039 -14.6207 6.71381 13.9019 6.71378 12.8487 GPRESSAVG: 9201000 20.7712 5.24648 13.9852 5.34547 -14.4884 7.00404 13.8893 6.83821 12.7934 TIMING: 9201000 CPU: 24193.9, 0.00261373/step Wall: 24193.9, 0.00261373/step, 0.580102 hours remaining, 211.589844 MB of memory in use. ENERGY: 9201000 610.1506 1897.9984 1850.8713 108.0016 -212851.8558 18301.3823 0.0000 0.0000 34471.2037 -155612.2479 298.4199 -190083.4516 -155520.3970 299.8379 14.1883 45.0812 562378.8943 6.3166 6.3587 PRESSURE: 9202000 47.999 -9.5256 12.067 -9.52541 -27.739 31.3753 12.0668 31.3752 101.206 GPRESSURE: 9202000 112.447 -56.1873 50.1922 23.9529 35.4107 -86.5954 8.04551 165.032 74.2874 PRESSAVG: 9202000 9.40164 11.6434 -18.2582 11.6434 -6.42607 5.2779 -18.2582 5.27791 4.46917 GPRESSAVG: 9202000 9.51103 11.331 -18.2111 11.652 -6.49894 5.16908 -17.9744 5.2331 4.22567 TIMING: 9202000 CPU: 24196.5, 0.00259181/step Wall: 24196.5, 0.00259181/step, 0.574519 hours remaining, 211.789062 MB of memory in use. ENERGY: 9202000 665.8463 1912.0204 1872.4084 115.2898 -213097.8321 18295.4650 0.0000 0.0000 34471.1652 -155765.6370 298.4195 -190236.8022 -155672.2163 298.6926 40.4885 74.0485 562294.9494 2.4816 2.4126 PRESSURE: 9203000 -268.09 -93.351 183.517 -93.3508 133.647 87.0059 183.518 87.005 -160.366 GPRESSURE: 9203000 -250.228 -57.1971 149.036 58.3939 117.774 176.038 195.973 122.355 -55.286 PRESSAVG: 9203000 -18.0647 -3.82792 18.3778 -3.82791 -10.9846 -10.6935 18.3779 -10.6935 13.4431 GPRESSAVG: 9203000 -17.7582 -3.36631 18.1682 -3.66227 -11.3194 -10.6313 18.4958 -11.4411 13.2083 TIMING: 9203000 CPU: 24199.1, 0.00259109/step Wall: 24199.1, 0.00259109/step, 0.573638 hours remaining, 211.804688 MB of memory in use. ENERGY: 9203000 616.5517 1923.2588 1817.8991 115.8783 -212891.9048 18121.4164 0.0000 0.0000 34387.4817 -155909.4187 297.6951 -190296.9004 -155816.0824 299.2661 -98.2696 -62.5802 561350.1039 -5.2021 -5.2897 PRESSURE: 9204000 107.57 -7.31718 -87.0453 -7.31705 -0.906653 -7.37741 -87.0458 -7.37619 286.347 GPRESSURE: 9204000 111.595 8.21265 -67.3661 59.6803 54.1675 78.8588 -161.564 2.302 318.656 PRESSAVG: 9204000 19.5417 -14.8594 -5.2037 -14.8594 -12.2542 6.8589 -5.20372 6.85887 1.59 GPRESSAVG: 9204000 19.4129 -15.4395 -5.25413 -14.6887 -12.2012 7.48215 -5.76341 7.59095 1.84968 TIMING: 9204000 CPU: 24201.7, 0.00258604/step Wall: 24201.7, 0.00258604/step, 0.571803 hours remaining, 211.804688 MB of memory in use. ENERGY: 9204000 592.1655 1898.3696 1839.3623 104.4990 -213495.8004 18430.8270 0.0000 0.0000 34629.2457 -156001.3312 299.7880 -190630.5770 -155910.6268 298.4282 131.0033 161.4729 561689.0395 2.9592 3.0205 LDB: ============= START OF LOAD BALANCING ============== 24205.8 LDB: ============== END OF LOAD BALANCING =============== 24205.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24205.9 LDB: ============= START OF LOAD BALANCING ============== 24206.1 LDB: Largest compute 5809 load 0.027216 is 22.6% of average load 0.120374 LDB: Average compute 0.001364 is 1.1% of average load 0.120374 LDB: TIME 24206.1 LOAD: AVG 0.120374 MAX 0.164676 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 24206.1 LOAD: AVG 0.120374 MAX 0.164676 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 24206.1 LOAD: AVG 0.120374 MAX 0.164676 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: ============== END OF LOAD BALANCING =============== 24206.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24206.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9205000 WRITING COORDINATES TO RESTART FILE AT STEP 9205000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9205000 73.7354 109.293 86.2119 109.293 -94.9705 -31.4321 86.2109 -31.4322 64.189 GPRESSURE: 9205000 93.231 223.48 2.37646 127.838 -54.1401 3.1562 165.105 -28.8606 95.1253 PRESSAVG: 9205000 -10.1072 33.1018 -20.8772 33.1018 16.3131 -7.05992 -20.8772 -7.0599 12.4654 GPRESSAVG: 9205000 -10.203 33.6491 -20.8161 33.2136 16.5034 -7.90947 -20.3881 -6.55668 12.431 TIMING: 9205000 CPU: 24204.4, 0.00265151/step Wall: 24204.4, 0.00265151/step, 0.585543 hours remaining, 211.804688 MB of memory in use. ENERGY: 9205000 678.8269 1886.6232 1810.0634 96.7649 -213336.5728 18196.3619 0.0000 0.0000 34652.9385 -156014.9940 299.9932 -190667.9325 -155915.4114 298.5630 14.3180 44.7387 561764.3062 6.2238 6.2438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9205000 WRITING VELOCITIES TO RESTART FILE AT STEP 9205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9206000 -61.4223 -71.1288 -147.338 -71.1287 -150.631 93.5702 -147.338 93.5705 -139.861 GPRESSURE: 9206000 -26.1104 -64.1751 -169.634 -57.1145 -166.573 116.377 -184.839 127.406 -49.4503 PRESSAVG: 9206000 71.485 23.0574 -10.7985 23.0573 -41.6703 -16.1229 -10.7985 -16.1229 -20.6181 GPRESSAVG: 9206000 71.7421 23.113 -10.7127 22.4903 -41.9856 -15.6833 -11.4713 -16.668 -20.4851 TIMING: 9206000 CPU: 24207, 0.00258981/step Wall: 24207, 0.00258981/step, 0.571198 hours remaining, 211.804688 MB of memory in use. ENERGY: 9206000 657.2735 1854.9124 1816.0171 98.6990 -212997.4274 18060.7765 0.0000 0.0000 34678.8931 -155830.8559 300.2178 -190509.7490 -155738.2875 298.3399 -117.3049 -80.7112 560810.6579 3.0656 3.0905 PRESSURE: 9207000 -273.204 125.491 -39.331 125.492 -439.767 37.4874 -39.3301 37.4868 -207.226 GPRESSURE: 9207000 -261.935 65.044 -23.9271 162.823 -373.661 -21.417 -87.3619 77.8527 -183.767 PRESSAVG: 9207000 2.65026 -4.30074 -19.6911 -4.30073 9.17585 -40.8472 -19.6911 -40.8473 -5.90426 GPRESSAVG: 9207000 2.82704 -4.24871 -19.8055 -3.97788 9.16589 -41.1691 -19.087 -40.394 -6.17255 TIMING: 9207000 CPU: 24209.5, 0.00258692/step Wall: 24209.5, 0.00258692/step, 0.569842 hours remaining, 211.804688 MB of memory in use. ENERGY: 9207000 632.7989 1904.0322 1837.1083 122.4070 -211937.5348 17490.0509 0.0000 0.0000 34384.4957 -155566.6417 297.6692 -189951.1374 -155469.8109 299.5484 -306.7325 -273.1211 564420.2510 1.9740 1.9401 PRESSURE: 9208000 -64.4078 -89.1579 118.516 -89.158 -142.059 163.22 118.516 163.221 -22.1751 GPRESSURE: 9208000 -60.0939 -70.9298 167.706 -88.7766 -100.977 229.878 47.7986 178.844 30.9554 PRESSAVG: 9208000 -30.7515 8.97009 -32.6232 8.97011 25.184 18.5717 -32.6232 18.5718 4.62823 GPRESSAVG: 9208000 -30.9557 9.20619 -32.7187 8.68555 25.3731 18.5043 -32.2789 18.4883 4.80585 TIMING: 9208000 CPU: 24212.1, 0.0025912/step Wall: 24212.1, 0.0025912/step, 0.570064 hours remaining, 211.804688 MB of memory in use. ENERGY: 9208000 691.6157 1918.5985 1816.2719 110.9114 -212811.9689 18305.9544 0.0000 0.0000 34461.5336 -155507.0834 298.3361 -189968.6170 -155414.7592 299.5580 -76.2140 -43.3720 563152.8585 -0.3131 -0.2589 LDB: ============= START OF LOAD BALANCING ============== 24216.3 LDB: ============== END OF LOAD BALANCING =============== 24216.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24216.3 LDB: ============= START OF LOAD BALANCING ============== 24216.5 LDB: Largest compute 5797 load 0.028566 is 23.7% of average load 0.120340 LDB: Average compute 0.001358 is 1.1% of average load 0.120340 LDB: TIME 24216.5 LOAD: AVG 0.12034 MAX 0.163909 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 24216.5 LOAD: AVG 0.12034 MAX 0.163909 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: TIME 24216.5 LOAD: AVG 0.12034 MAX 0.163909 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: ============== END OF LOAD BALANCING =============== 24216.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24216.5 PRESSURE: 9209000 -26.2571 -23.0737 15.8125 -23.0746 -159.951 131.549 15.8118 131.551 70.6809 GPRESSURE: 9209000 -3.88593 -20.7349 14.3025 63.2174 -132.122 101.661 26.0505 146.127 112.908 PRESSAVG: 9209000 -24.6153 -18.442 -5.27658 -18.4419 14.623 49.3592 -5.27657 49.3593 7.75663 GPRESSAVG: 9209000 -24.6037 -18.385 -5.02368 -18.3451 14.9465 49.6154 -6.0521 48.9492 7.3804 TIMING: 9209000 CPU: 24214.7, 0.00260396/step Wall: 24214.7, 0.00260396/step, 0.572147 hours remaining, 210.183594 MB of memory in use. ENERGY: 9209000 679.8021 1983.1691 1801.3281 112.9357 -213123.3466 18245.0741 0.0000 0.0000 34562.3070 -155738.7306 299.2085 -190301.0376 -155636.9000 299.7175 -38.5092 -7.6999 561786.8340 -0.7452 -0.7589 PRESSURE: 9210000 146.706 -138.077 165.208 -138.078 58.9079 107.496 165.209 107.496 106.332 GPRESSURE: 9210000 211.773 -258.983 70.1822 -71.2099 96.1387 70.9575 130.681 134.115 114.061 PRESSAVG: 9210000 3.45156 -18.5987 -18.1877 -18.5987 -5.31089 -16.597 -18.1877 -16.597 1.68256 GPRESSAVG: 9210000 3.44274 -19.0296 -18.5256 -17.7625 -5.24069 -17.1362 -18.0458 -16.2784 1.62524 TIMING: 9210000 CPU: 24217.3, 0.00258874/step Wall: 24217.3, 0.00258874/step, 0.568085 hours remaining, 210.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9210000 633.0968 1896.0307 1831.7189 98.9074 -213270.3711 18470.8922 0.0000 0.0000 34641.4798 -155698.2452 299.8940 -190339.7250 -155605.6344 298.8196 103.9818 140.6575 563005.7819 -0.0589 -0.0576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9210000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9210000 WRITING COORDINATES TO RESTART FILE AT STEP 9210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9211000 45.5523 68.7009 -71.3644 68.7012 -214.594 -195.475 -71.365 -195.476 -121.01 GPRESSURE: 9211000 89.8435 34.8535 -137.955 5.15452 -215.526 -135.702 -85.1171 -210.419 -74.0756 PRESSAVG: 9211000 -8.90674 8.88902 8.84022 8.88902 24.1305 14.862 8.84024 14.862 -6.7402 GPRESSAVG: 9211000 -8.88233 8.8943 8.84206 8.33574 23.8737 15.608 8.99209 14.5777 -6.33902 TIMING: 9211000 CPU: 24220, 0.00263969/step Wall: 24220, 0.0026397/step, 0.578533 hours remaining, 210.253906 MB of memory in use. ENERGY: 9211000 659.6661 1931.2162 1809.3779 103.6836 -212434.8830 17814.9406 0.0000 0.0000 34678.0591 -155437.9395 300.2106 -190115.9985 -155338.1764 299.9085 -96.6840 -66.5860 562675.9838 2.8279 2.8841 PRESSURE: 9212000 -216.072 24.1134 126.376 24.1139 -51.1616 -91.3214 126.375 -91.3203 1.00899 GPRESSURE: 9212000 -221.652 7.01554 55.9102 -26.6305 45.5729 -17.8425 134.565 -75.2933 5.18642 PRESSAVG: 9212000 -7.81412 -8.61647 -12.2725 -8.61649 -25.8531 -1.04791 -12.2725 -1.04793 36.8472 GPRESSAVG: 9212000 -7.76538 -8.40775 -12.2112 -8.87163 -25.7373 -1.07343 -12.1003 -1.10154 36.764 TIMING: 9212000 CPU: 24222.6, 0.00259436/step Wall: 24222.6, 0.00259436/step, 0.567876 hours remaining, 210.253906 MB of memory in use. ENERGY: 9212000 611.4040 1865.4123 1844.6391 105.9472 -212857.7380 18174.5968 0.0000 0.0000 34803.3821 -155452.3564 301.2956 -190255.7385 -155356.9305 300.2628 -88.7415 -56.9642 563566.3893 1.0600 1.0871 LDB: ============= START OF LOAD BALANCING ============== 24226.7 LDB: ============== END OF LOAD BALANCING =============== 24226.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24226.7 LDB: ============= START OF LOAD BALANCING ============== 24227 LDB: Largest compute 5797 load 0.028005 is 23.3% of average load 0.120375 LDB: Average compute 0.001361 is 1.1% of average load 0.120375 LDB: TIME 24227 LOAD: AVG 0.120375 MAX 0.165475 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 24227 LOAD: AVG 0.120375 MAX 0.165475 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: TIME 24227 LOAD: AVG 0.120375 MAX 0.165475 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: ============== END OF LOAD BALANCING =============== 24227 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24227 PRESSURE: 9213000 63.3641 -69.5259 115.27 -69.5271 170.84 5.42642 115.271 5.42657 -41.5675 GPRESSURE: 9213000 103.876 -134.062 136.907 -25.0881 191.543 12.6306 111.142 -11.5001 9.28952 PRESSAVG: 9213000 2.03188 -11.6979 27.2045 -11.6979 30.1067 -31.7729 27.2045 -31.7728 -11.304 GPRESSAVG: 9213000 2.08444 -11.6757 27.0607 -11.3961 30.3986 -32.3752 27.4085 -31.5786 -11.4699 TIMING: 9213000 CPU: 24225.2, 0.00260317/step Wall: 24225.2, 0.00260317/step, 0.569081 hours remaining, 212.035156 MB of memory in use. ENERGY: 9213000 606.6253 1853.5469 1868.8716 102.3734 -212443.1538 18084.1953 0.0000 0.0000 34562.9581 -155364.5831 299.2142 -189927.5412 -155272.8228 300.1714 64.2123 101.5694 561232.3585 6.9449 7.0044 PRESSURE: 9214000 53.2807 120.347 22.3788 120.345 -209.254 74.1399 22.3793 74.1378 -111.292 GPRESSURE: 9214000 99.0711 15.3447 -24.3883 213.081 -136.467 167.671 -1.57934 -30.9037 -131.158 PRESSAVG: 9214000 -17.5248 9.76427 0.374135 9.7643 12.6986 -2.33357 0.374158 -2.33358 3.43724 GPRESSAVG: 9214000 -17.1937 10.0816 0.398655 9.55144 12.644 -2.53139 0.697684 -2.12594 3.19809 TIMING: 9214000 CPU: 24227.8, 0.00259166/step Wall: 24227.8, 0.00259166/step, 0.565846 hours remaining, 212.234375 MB of memory in use. ENERGY: 9214000 704.7177 1916.2632 1839.1760 107.0449 -212559.6631 17937.5811 0.0000 0.0000 34639.2350 -155415.6453 299.8745 -190054.8804 -155320.1878 300.0214 -89.0884 -56.1847 562107.3492 -0.4630 -0.4505 PRESSURE: 9215000 47.2662 29.3803 -157.871 29.3811 69.4387 -139.649 -157.87 -139.648 21.145 GPRESSURE: 9215000 56.0663 19.9664 -187.649 73.7087 141.547 -182.014 -182.323 -105.539 46.9701 PRESSAVG: 9215000 -6.31798 -10.0683 -13.1823 -10.0683 -5.16583 -24.3257 -13.1823 -24.3257 15.6485 GPRESSAVG: 9215000 -6.47678 -10.3319 -13.2926 -10.0187 -5.12359 -24.0215 -13.4851 -24.1587 15.5698 TIMING: 9215000 CPU: 24230.3, 0.00258367/step Wall: 24230.3, 0.00258367/step, 0.563384 hours remaining, 212.234375 MB of memory in use. ENERGY: 9215000 650.1590 1858.6242 1809.7216 96.8609 -213043.3309 18387.3413 0.0000 0.0000 34384.2242 -155856.3997 297.6669 -190240.6238 -155760.6767 299.6438 45.9500 81.5278 562548.4206 1.3882 1.3231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9215000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9215000 WRITING COORDINATES TO RESTART FILE AT STEP 9215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9216000 170.694 163.034 48.0062 163.032 -246.433 -6.71683 48.0051 -6.71598 29.4338 GPRESSURE: 9216000 212.456 139.765 34.1727 55.7643 -239.154 -57.503 114.191 95.2865 69.0029 PRESSAVG: 9216000 5.7316 12.166 26.6017 12.166 -8.947 1.44331 26.6017 1.44331 17.8449 GPRESSAVG: 9216000 5.9225 11.9665 26.8386 12.3004 -9.02122 1.60771 26.8495 0.752854 18.1168 TIMING: 9216000 CPU: 24232.9, 0.00260753/step Wall: 24232.9, 0.00260753/step, 0.567863 hours remaining, 212.359375 MB of memory in use. ENERGY: 9216000 616.7713 1865.1393 1853.3505 102.7932 -213294.6298 18293.0308 0.0000 0.0000 34580.4452 -155983.0994 299.3656 -190563.5446 -155896.5695 298.7733 -15.4351 14.1016 560931.7971 4.8765 5.0060 LDB: ============= START OF LOAD BALANCING ============== 24237.1 LDB: ============== END OF LOAD BALANCING =============== 24237.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24237.1 LDB: ============= START OF LOAD BALANCING ============== 24237.3 LDB: Largest compute 5809 load 0.027403 is 22.8% of average load 0.120340 LDB: Average compute 0.001362 is 1.1% of average load 0.120340 LDB: TIME 24237.4 LOAD: AVG 0.12034 MAX 0.165366 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.078 MB LDB: TIME 24237.4 LOAD: AVG 0.12034 MAX 0.165366 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 24237.4 LOAD: AVG 0.12034 MAX 0.165366 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24237.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24237.4 PRESSURE: 9217000 -169.442 154.431 -27.585 154.432 -230.985 -32.3584 -27.5852 -32.3585 -318.603 GPRESSURE: 9217000 -104.045 104.2 -39.51 178.015 -191.146 -3.27622 -17.3109 57.1344 -329.648 PRESSAVG: 9217000 -18.502 3.80537 33.6909 3.80538 -29.4764 9.05778 33.6909 9.05779 43.7263 GPRESSAVG: 9217000 -18.2124 4.14177 33.338 3.7904 -29.3921 9.0767 33.5852 9.46503 43.4163 TIMING: 9217000 CPU: 24235.6, 0.00260908/step Wall: 24235.6, 0.00260908/step, 0.567475 hours remaining, 211.265625 MB of memory in use. ENERGY: 9217000 682.3147 1904.7898 1815.4471 120.4910 -212522.7897 17800.6685 0.0000 0.0000 34507.9815 -155691.0970 298.7382 -190199.0785 -155593.0058 299.1141 -239.6765 -208.2796 563698.9614 -1.4174 -1.3960 PRESSURE: 9218000 144.753 0.340447 -52.4002 0.340301 -41.1974 -7.4743 -52.4007 -7.4735 -41.9145 GPRESSURE: 9218000 157.849 67.7239 -40.6493 -0.536113 37.8131 -53.4953 -39.8246 -117.245 -34.7554 PRESSAVG: 9218000 15.1008 -7.49786 -35.2412 -7.49787 -19.9852 -41.3188 -35.2412 -41.3188 -9.99023 GPRESSAVG: 9218000 15.2047 -7.55467 -34.9977 -7.10865 -19.8934 -41.8643 -34.8625 -40.9746 -9.9025 TIMING: 9218000 CPU: 24238.1, 0.00258231/step Wall: 24238.1, 0.00258231/step, 0.560934 hours remaining, 211.468750 MB of memory in use. ENERGY: 9218000 626.7615 1833.9850 1842.4415 92.4345 -212949.9398 18150.1166 0.0000 0.0000 34523.6228 -155880.5780 298.8737 -190404.2008 -155780.5096 299.0203 20.5471 53.6355 562336.0095 -4.9582 -4.8637 PRESSURE: 9219000 -345.326 17.4348 -0.315812 17.4333 -91.7734 -71.6592 -0.316136 -71.6601 -259.643 GPRESSURE: 9219000 -313.841 -37.0024 62.6802 -37.1075 -63.5933 -65.2774 -33.9736 -147.819 -212.011 PRESSAVG: 9219000 -3.53017 5.55826 -32.2721 5.55827 -15.6895 1.132 -32.2721 1.13198 40.7826 GPRESSAVG: 9219000 -3.78624 5.60531 -32.1301 5.20564 -15.4717 1.40544 -32.7488 0.737618 40.9617 TIMING: 9219000 CPU: 24240.7, 0.00258487/step Wall: 24240.7, 0.00258487/step, 0.560773 hours remaining, 211.468750 MB of memory in use. ENERGY: 9219000 627.5661 1924.7290 1884.6418 108.2297 -212687.2594 17688.5429 0.0000 0.0000 34531.6249 -155921.9249 298.9429 -190453.5498 -155828.2997 298.5609 -232.2475 -196.4819 560934.3768 7.1877 7.2346 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9220000 WRITING COORDINATES TO RESTART FILE AT STEP 9220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9220000 -3.29484 125.062 103.801 125.063 -292.363 -146.614 103.801 -146.614 -105.274 GPRESSURE: 9220000 37.723 156.98 109.957 46.6184 -225.058 -152.423 115.694 -67.0509 -101.611 PRESSAVG: 9220000 -20.4054 -17.3864 -22.5097 -17.3864 -12.1018 1.51816 -22.5097 1.51822 42.1562 GPRESSAVG: 9220000 -20.1646 -17.4161 -22.2704 -17.5082 -12.3448 1.22788 -22.8494 2.02809 41.8691 TIMING: 9220000 CPU: 24243.4, 0.00264316/step Wall: 24243.4, 0.00264316/step, 0.572685 hours remaining, 211.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9220000 657.7161 1892.0413 1820.4977 107.2381 -212898.8151 18069.3536 0.0000 0.0000 34447.0641 -155904.9043 298.2109 -190351.9683 -155812.4376 299.1465 -133.6440 -96.3155 561422.0310 3.2163 3.1199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9220000 LDB: ============= START OF LOAD BALANCING ============== 24247.5 LDB: ============== END OF LOAD BALANCING =============== 24247.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24247.5 LDB: ============= START OF LOAD BALANCING ============== 24247.8 LDB: Largest compute 5797 load 0.026304 is 21.8% of average load 0.120410 LDB: Average compute 0.001359 is 1.1% of average load 0.120410 LDB: TIME 24247.8 LOAD: AVG 0.12041 MAX 0.165778 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.391 MB LDB: TIME 24247.8 LOAD: AVG 0.12041 MAX 0.165778 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: TIME 24247.8 LOAD: AVG 0.12041 MAX 0.165778 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: ============== END OF LOAD BALANCING =============== 24247.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24247.8 PRESSURE: 9221000 -291.757 92.386 16.8918 92.3867 74.0148 -38.0633 16.8913 -38.0644 -98.8697 GPRESSURE: 9221000 -264.686 97.8767 84.4891 51.112 117.105 -58.9997 -23.0228 -2.36972 -85.6228 PRESSAVG: 9221000 -29.0896 7.96944 10.6711 7.96943 12.9162 10.6217 10.6712 10.6216 20.3401 GPRESSAVG: 9221000 -29.0229 8.08456 10.4924 8.44004 13.1085 10.9811 11.203 10.0315 20.063 TIMING: 9221000 CPU: 24246, 0.00260414/step Wall: 24246, 0.00260414/step, 0.563508 hours remaining, 212.867188 MB of memory in use. ENERGY: 9221000 651.2445 1969.2032 1848.1759 102.4425 -213244.6032 18228.4714 0.0000 0.0000 34520.0562 -155925.0095 298.8428 -190445.0657 -155829.7516 299.0924 -105.5372 -77.7345 561497.2538 1.3889 1.3829 PRESSURE: 9222000 107.815 111.425 -9.68156 111.424 25.7989 9.34067 -9.68072 9.34168 -9.81918 GPRESSURE: 9222000 81.4009 63.5391 -97.6692 120.553 113.164 79.8504 1.14337 -18.9343 30.6794 PRESSAVG: 9222000 8.01984 -2.65659 -3.53727 -2.65661 -38.0121 -6.05589 -3.53727 -6.05593 51.8838 GPRESSAVG: 9222000 7.54118 -2.82248 -3.66708 -2.56957 -37.8007 -5.92092 -3.77071 -5.93216 52.0289 TIMING: 9222000 CPU: 24248.6, 0.00258777/step Wall: 24248.6, 0.00258777/step, 0.559246 hours remaining, 212.867188 MB of memory in use. ENERGY: 9222000 662.4273 1906.0578 1868.9730 122.9999 -213151.1985 18356.4401 0.0000 0.0000 34774.5340 -155459.7664 301.0458 -190234.3004 -155369.3649 300.4984 41.2648 75.0815 561455.9594 7.2972 7.2564 PRESSURE: 9223000 -23.5072 -15.3554 116.074 -15.3553 -231.043 84.1629 116.073 84.1619 -273.41 GPRESSURE: 9223000 -18.4756 73.5188 150.872 -71.0335 -173.631 163.621 20.0729 112.149 -248.931 PRESSAVG: 9223000 -15.2898 26.8784 8.22884 26.8784 6.95978 7.70159 8.22882 7.70161 29.3586 GPRESSAVG: 9223000 -15.1781 27.1175 8.18285 26.8711 6.47027 7.50573 8.3384 7.80484 29.3658 TIMING: 9223000 CPU: 24251.1, 0.00257855/step Wall: 24251.1, 0.00257855/step, 0.556537 hours remaining, 213.015625 MB of memory in use. ENERGY: 9223000 637.2713 1896.6313 1825.9809 108.6668 -212709.3177 17955.2260 0.0000 0.0000 34653.7709 -155631.7705 300.0004 -190285.5415 -155532.9215 299.7516 -175.9866 -147.0123 562787.5761 7.0095 6.8860 PRESSURE: 9224000 -26.5348 69.6136 -133.843 69.6138 -255.772 -43.3171 -133.843 -43.3162 74.097 GPRESSURE: 9224000 -35.6022 113.952 -171.826 40.5426 -168.653 -2.48779 -15.7504 -87.9203 95.937 PRESSAVG: 9224000 2.32086 34.3264 18.3426 34.3265 9.83588 2.76108 18.3426 2.76111 9.89737 GPRESSAVG: 9224000 2.28681 34.644 18.5857 33.924 9.82907 2.46374 18.06 3.23411 9.68977 TIMING: 9224000 CPU: 24253.7, 0.00257659/step Wall: 24253.7, 0.00257659/step, 0.555397 hours remaining, 213.015625 MB of memory in use. ENERGY: 9224000 636.4868 1877.1230 1834.9002 108.1497 -212884.0756 18173.3404 0.0000 0.0000 34518.1687 -155735.9068 298.8264 -190254.0755 -155643.2282 298.8413 -69.4032 -36.1062 564066.0333 7.3514 7.2686 LDB: ============= START OF LOAD BALANCING ============== 24257.8 LDB: ============== END OF LOAD BALANCING =============== 24257.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24257.8 LDB: ============= START OF LOAD BALANCING ============== 24258.1 LDB: Largest compute 5797 load 0.026087 is 21.7% of average load 0.120395 LDB: Average compute 0.001358 is 1.1% of average load 0.120395 LDB: TIME 24258.1 LOAD: AVG 0.120395 MAX 0.164866 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24258.1 LOAD: AVG 0.120395 MAX 0.164866 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 24258.1 LOAD: AVG 0.120395 MAX 0.164866 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: ============== END OF LOAD BALANCING =============== 24258.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24258.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9225000 WRITING COORDINATES TO RESTART FILE AT STEP 9225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9225000 -18.8843 81.1197 110.44 81.1205 -175.796 60.383 110.439 60.3831 -246.357 GPRESSURE: 9225000 -63.6986 69.2217 77.3029 12.133 -90.0473 93.0843 78.1744 37.2486 -190.48 PRESSAVG: 9225000 20.0275 7.5483 -19.9925 7.54826 -12.0597 2.40627 -19.9925 2.40629 -12.8756 GPRESSAVG: 9225000 19.9691 7.05166 -20.178 7.87984 -12.136 2.28281 -20.1008 2.33553 -12.8481 TIMING: 9225000 CPU: 24256.3, 0.00263293/step Wall: 24256.3, 0.00263293/step, 0.56681 hours remaining, 210.765625 MB of memory in use. ENERGY: 9225000 644.0530 1924.3025 1846.9609 98.2224 -213181.1720 18010.3763 0.0000 0.0000 34888.8260 -155768.4309 302.0352 -190657.2569 -155672.9056 299.3477 -147.0125 -114.7421 562057.8189 -1.6359 -1.6717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9225000 PRESSURE: 9226000 144.694 119.889 1.06356 119.888 136.93 112.449 1.06343 112.448 52.4475 GPRESSURE: 9226000 172.19 39.8336 22.7906 131.042 139.773 52.5949 -29.9801 126.353 111.544 PRESSAVG: 9226000 -2.07835 -23.702 -19.8514 -23.702 9.17096 5.37366 -19.8514 5.37363 -8.40821 GPRESSAVG: 9226000 -2.44559 -23.7626 -19.6782 -23.6273 9.48133 5.77621 -20.0362 5.83285 -8.48569 TIMING: 9226000 CPU: 24258.9, 0.00258209/step Wall: 24258.9, 0.00258209/step, 0.555149 hours remaining, 210.765625 MB of memory in use. ENERGY: 9226000 662.0715 1872.7162 1852.2759 103.9040 -213401.4826 18484.2400 0.0000 0.0000 34450.6424 -155975.6324 298.2419 -190426.2749 -155884.7363 298.5071 111.3573 141.1689 562692.3332 -0.4385 -0.4833 PRESSURE: 9227000 -72.8136 -31.9476 146.027 -31.9486 -66.1646 108.42 146.027 108.42 -81.5043 GPRESSURE: 9227000 -16.4733 -152.666 217.705 97.9333 -24.8136 112.627 149.16 160.446 -73.1255 PRESSAVG: 9227000 4.59326 -30.1142 -0.378913 -30.1142 13.9323 -18.3325 -0.378946 -18.3325 -29.7149 GPRESSAVG: 9227000 4.70064 -30.3654 -0.586652 -29.815 13.6631 -18.1914 -0.150573 -18.9214 -29.5722 TIMING: 9227000 CPU: 24261.5, 0.00258378/step Wall: 24261.5, 0.00258378/step, 0.554794 hours remaining, 210.765625 MB of memory in use. ENERGY: 9227000 674.3054 1931.9754 1824.7880 116.8940 -212726.6823 18025.1388 0.0000 0.0000 34381.8718 -155771.7090 297.6465 -190153.5808 -155683.7738 298.3531 -73.4942 -38.1375 563403.3799 -3.7298 -3.7361 PRESSURE: 9228000 -344.68 -11.5343 92.2938 -11.5337 162.452 -28.2608 92.2934 -28.2592 -80.0472 GPRESSURE: 9228000 -286.538 12.8586 47.9715 -1.89987 187.651 70.0067 53.9486 -47.4579 -72.5049 PRESSAVG: 9228000 -4.57986 8.13502 -21.9254 8.13506 20.4893 21.7419 -21.9254 21.7419 -22.2477 GPRESSAVG: 9228000 -4.39708 8.24582 -21.6504 8.20682 20.263 21.7076 -22.2634 21.9252 -22.1025 TIMING: 9228000 CPU: 24264.1, 0.00258116/step Wall: 24264.1, 0.00258116/step, 0.553516 hours remaining, 210.765625 MB of memory in use. ENERGY: 9228000 632.8227 1911.4094 1839.1165 104.3449 -212860.9861 18142.2393 0.0000 0.0000 34532.3414 -155698.7118 298.9491 -190231.0532 -155601.0112 299.1208 -87.4252 -57.1303 563922.0447 -2.1127 -2.0789 LDB: ============= START OF LOAD BALANCING ============== 24268.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24268.2 LDB: =============== DONE WITH MIGRATION ================ 24268.2 LDB: ============= START OF LOAD BALANCING ============== 24268.5 LDB: Largest compute 5797 load 0.025956 is 21.6% of average load 0.120396 LDB: Average compute 0.001354 is 1.1% of average load 0.120396 LDB: TIME 24268.5 LOAD: AVG 0.120396 MAX 0.166773 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 24268.5 LOAD: AVG 0.120396 MAX 0.166773 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: TIME 24268.5 LOAD: AVG 0.120396 MAX 0.166773 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: ============== END OF LOAD BALANCING =============== 24268.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24268.5 PRESSURE: 9229000 -159.812 -109.494 -73.5164 -109.494 185.399 56.0829 -73.516 56.0831 48.5268 GPRESSURE: 9229000 -97.5808 -126.408 -119.251 -32.1802 160.375 -8.11234 -28.2518 79.4812 110.189 PRESSAVG: 9229000 -12.1158 6.79567 40.343 6.79569 36.7469 -14.4899 40.343 -14.4899 -34.0129 GPRESSAVG: 9229000 -12.4029 6.62564 40.6129 6.73942 36.8505 -14.6063 40.7245 -14.5381 -34.1661 TIMING: 9229000 CPU: 24266.7, 0.00259976/step Wall: 24266.7, 0.00259976/step, 0.556781 hours remaining, 210.824219 MB of memory in use. ENERGY: 9229000 633.9882 1870.5671 1869.9374 110.5616 -212913.5110 18093.8715 0.0000 0.0000 34519.4677 -155815.1175 298.8377 -190334.5853 -155716.0638 299.4496 24.7045 57.6611 560638.4181 -3.1273 -3.2395 PRESSURE: 9230000 -82.4142 14.9459 -58.9163 14.9456 42.545 98.1453 -58.9172 98.145 -41.8744 GPRESSURE: 9230000 -61.7085 -16.7213 -64.5051 1.51863 96.7739 79.0603 -46.1676 156.59 -19.2949 PRESSAVG: 9230000 -43.8777 -1.51199 8.17715 -1.51199 36.2215 -12.9502 8.17718 -12.9502 4.94041 GPRESSAVG: 9230000 -43.6109 -1.67465 8.21494 -1.76528 36.2179 -12.7544 8.14064 -12.5978 4.70132 TIMING: 9230000 CPU: 24269.3, 0.00258733/step Wall: 24269.3, 0.00258733/step, 0.553401 hours remaining, 210.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9230000 655.7383 1928.0288 1832.2504 121.8074 -212783.2095 18057.2033 0.0000 0.0000 34658.6506 -155529.5306 300.0426 -190188.1812 -155431.2907 299.0618 -27.2478 5.2568 562965.7416 -0.9053 -0.8972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9230000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9230000 WRITING COORDINATES TO RESTART FILE AT STEP 9230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9231000 5.47299 122.353 196.031 122.354 89.9205 134.522 196.031 134.521 39.4447 GPRESSURE: 9231000 15.2847 195.905 162.302 85.2957 179.663 150.049 234.211 115.976 36.8072 PRESSAVG: 9231000 -0.607639 -17.5037 -4.95084 -17.5037 31.244 22.4364 -4.95087 22.4364 -29.6998 GPRESSAVG: 9231000 -0.916188 -17.1156 -5.46832 -17.7647 31.2873 22.0579 -4.60196 22.2045 -29.3679 TIMING: 9231000 CPU: 24273.2, 0.00389603/step Wall: 24273.2, 0.00389603/step, 0.832234 hours remaining, 210.894531 MB of memory in use. ENERGY: 9231000 643.2755 1881.6981 1849.2581 98.8684 -212910.5973 18305.3577 0.0000 0.0000 34594.1802 -155537.9593 299.4845 -190132.1395 -155439.5795 299.9738 44.9461 77.2515 561690.8767 0.3122 0.3344 PRESSURE: 9232000 -429.213 -136.254 7.04902 -136.254 -138.957 83.3491 7.04886 83.3498 -146.777 GPRESSURE: 9232000 -402.759 -135.41 30.4459 -222.297 -95.5201 53.7005 -75.2878 72.4072 -128.626 PRESSAVG: 9232000 21.966 2.68981 17.4808 2.68978 -5.41798 11.2395 17.4808 11.2395 -13.3266 GPRESSAVG: 9232000 22.0301 2.25577 18.1351 2.71037 -5.03734 11.3819 16.9139 11.1101 -13.4245 TIMING: 9232000 CPU: 24275.8, 0.0025829/step Wall: 24275.8, 0.0025829/step, 0.551019 hours remaining, 210.894531 MB of memory in use. ENERGY: 9232000 645.6665 1877.1896 1855.7623 112.4648 -212441.0380 17690.5690 0.0000 0.0000 34570.6803 -155688.7055 299.2810 -190259.3858 -155589.5932 299.4140 -238.3156 -208.9684 563200.6149 1.0738 1.1894 LDB: ============= START OF LOAD BALANCING ============== 24279.9 LDB: ============== END OF LOAD BALANCING =============== 24279.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24279.9 LDB: ============= START OF LOAD BALANCING ============== 24280.2 LDB: Largest compute 5797 load 0.026616 is 22.1% of average load 0.120428 LDB: Average compute 0.001359 is 1.1% of average load 0.120428 LDB: TIME 24280.2 LOAD: AVG 0.120428 MAX 0.164062 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.168 MB LDB: TIME 24280.2 LOAD: AVG 0.120428 MAX 0.164062 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.371 MB LDB: TIME 24280.2 LOAD: AVG 0.120428 MAX 0.164062 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.371 MB LDB: ============== END OF LOAD BALANCING =============== 24280.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24280.2 PRESSURE: 9233000 5.55715 -51.3648 36.6277 -51.3648 146.854 129.744 36.6293 129.743 162.643 GPRESSURE: 9233000 8.29572 -104.41 84.005 -94.1965 243.957 187.067 32.6766 76.2762 157.344 PRESSAVG: 9233000 -20.3951 -17.3808 -20.5449 -17.3808 12.2432 28.7402 -20.5449 28.7403 23.5266 GPRESSAVG: 9233000 -20.4515 -17.3162 -20.601 -17.0692 12.148 28.9105 -19.9828 28.8898 23.6011 TIMING: 9233000 CPU: 24278.4, 0.0025959/step Wall: 24278.4, 0.0025959/step, 0.55307 hours remaining, 212.093750 MB of memory in use. ENERGY: 9233000 660.1766 1900.4041 1836.7360 105.0600 -212979.3881 18314.5410 0.0000 0.0000 34585.6218 -155576.8485 299.4104 -190162.4703 -155483.4787 300.1961 105.0180 136.5322 561164.1989 5.1249 5.0992 PRESSURE: 9234000 -19.1548 -40.0777 32.2228 -40.0777 101.31 -110.832 32.2223 -110.831 374.47 GPRESSURE: 9234000 50.0914 -95.5676 19.0672 10.2117 105.93 -180.222 -8.61241 -57.5636 391.473 PRESSAVG: 9234000 29.4196 -31.2863 1.07448 -31.2863 -30.0085 -3.40076 1.07449 -3.40079 12.9483 GPRESSAVG: 9234000 29.674 -31.04 0.817434 -31.6691 -30.1761 -3.77953 1.3096 -3.44939 12.7921 TIMING: 9234000 CPU: 24280.9, 0.00258134/step Wall: 24280.9, 0.00258134/step, 0.549251 hours remaining, 212.304688 MB of memory in use. ENERGY: 9234000 642.7743 1949.6744 1834.2610 114.0342 -213530.7015 18460.1929 0.0000 0.0000 34558.8550 -155970.9098 299.1787 -190529.7648 -155872.9717 299.7966 152.2082 182.4981 561675.3489 4.1198 4.0967 PRESSURE: 9235000 51.4096 -66.3717 -90.2643 -66.3726 159.247 51.9935 -90.2644 51.9924 59.3941 GPRESSURE: 9235000 142.258 -20.8953 -2.67359 -82.0017 146.819 30.4332 -107.497 6.0727 89.4991 PRESSAVG: 9235000 16.4152 -3.24348 0.440325 -3.24348 -1.57718 -2.78464 0.440323 -2.78465 -7.95362 GPRESSAVG: 9235000 16.499 -3.49888 0.918804 -2.68799 -1.50404 -2.83959 0.107405 -2.55908 -7.9065 TIMING: 9235000 CPU: 24283.5, 0.00258524/step Wall: 24283.5, 0.00258524/step, 0.549364 hours remaining, 212.304688 MB of memory in use. ENERGY: 9235000 629.7815 1868.4707 1836.3777 107.5383 -213217.2935 18221.5033 0.0000 0.0000 34251.2482 -156302.3737 296.5157 -190553.6219 -156220.2785 298.1649 90.0170 126.1920 560320.7367 2.2948 2.3628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9235000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9235000 WRITING COORDINATES TO RESTART FILE AT STEP 9235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9236000 32.3092 -83.8803 42.1052 -83.8798 104.345 58.8448 42.1058 58.8451 296.899 GPRESSURE: 9236000 80.3836 -84.2783 47.6732 -37.9518 129.363 132.229 46.6333 -26.6521 320.835 PRESSAVG: 9236000 -20.7567 -11.499 -13.0017 -11.4991 10.5911 14.0856 -13.0017 14.0856 18.253 GPRESSAVG: 9236000 -20.8142 -11.3556 -13.5181 -11.4237 10.3647 13.9977 -12.7945 13.836 18.1988 TIMING: 9236000 CPU: 24286.2, 0.00266462/step Wall: 24286.2, 0.00266462/step, 0.565491 hours remaining, 212.304688 MB of memory in use. ENERGY: 9236000 578.9663 1901.9734 1826.0224 111.4306 -212986.2526 18249.5039 0.0000 0.0000 34618.1002 -155700.2558 299.6916 -190318.3561 -155610.5778 298.8136 144.5176 176.8607 561271.7167 2.6958 2.5831 LDB: ============= START OF LOAD BALANCING ============== 24290.3 LDB: ============== END OF LOAD BALANCING =============== 24290.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24290.3 LDB: ============= START OF LOAD BALANCING ============== 24290.6 LDB: Largest compute 5797 load 0.025893 is 21.5% of average load 0.120349 LDB: Average compute 0.001360 is 1.1% of average load 0.120349 LDB: TIME 24290.6 LOAD: AVG 0.120349 MAX 0.16417 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.598 MB LDB: TIME 24290.6 LOAD: AVG 0.120349 MAX 0.16417 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: TIME 24290.6 LOAD: AVG 0.120349 MAX 0.16417 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24290.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24290.6 PRESSURE: 9237000 105.512 -23.1974 65.9643 -23.1983 -49.256 17.7797 65.9648 17.7804 -12.8241 GPRESSURE: 9237000 85.5319 -75.2731 82.6388 -32.4171 30.0875 14.3879 32.6141 41.7574 30.9673 PRESSAVG: 9237000 10.6881 -3.39877 4.76579 -3.39875 -7.08894 31.1372 4.76581 31.1372 12.4943 GPRESSAVG: 9237000 10.5117 -3.21008 5.1012 -3.9849 -7.14776 31.2362 5.11542 31.2108 12.4512 TIMING: 9237000 CPU: 24288.8, 0.00258977/step Wall: 24288.8, 0.00258977/step, 0.548887 hours remaining, 212.171875 MB of memory in use. ENERGY: 9237000 625.5386 1903.2490 1838.3414 103.8289 -213052.7661 18248.1265 0.0000 0.0000 34611.2005 -155722.4812 299.6318 -190333.6817 -155634.4554 299.6613 14.4774 48.8622 561912.7792 5.3645 5.2717 PRESSURE: 9238000 -254.284 -92.2894 -60.6916 -92.2898 81.1306 80.2187 -60.6918 80.2194 -143.588 GPRESSURE: 9238000 -204.165 -162.496 -126.902 -67.0046 126.883 126.383 -6.464 79.3874 -136 PRESSAVG: 9238000 0.703238 -7.35063 -19.8437 -7.35064 19.3142 31.8492 -19.8437 31.8493 -14.8238 GPRESSAVG: 9238000 1.01711 -7.64007 -20.1812 -7.24076 19.2144 31.7387 -19.9709 32.0943 -15.0748 TIMING: 9238000 CPU: 24291.4, 0.00258357/step Wall: 24291.4, 0.00258357/step, 0.546855 hours remaining, 212.242188 MB of memory in use. ENERGY: 9238000 657.9495 1923.4500 1868.7122 112.6829 -213000.2845 18166.6228 0.0000 0.0000 34643.0130 -155627.8541 299.9072 -190270.8671 -155532.5014 299.3465 -105.5807 -71.0938 563483.9860 1.7312 1.7189 PRESSURE: 9239000 -124.235 84.327 -15.7574 84.3263 -18.0005 103.366 -15.7565 103.365 -101.374 GPRESSURE: 9239000 -72.6514 93.2182 24.2054 111.202 -23.3081 166.845 -52.6944 98.9775 -55.8526 PRESSAVG: 9239000 -8.89776 -26.2895 -20.8069 -26.2895 40.5221 20.7355 -20.8069 20.7356 -23.2258 GPRESSAVG: 9239000 -9.11186 -26.6417 -20.5966 -25.9652 40.6078 20.3059 -21.2016 20.883 -23.3642 TIMING: 9239000 CPU: 24293.9, 0.00257986/step Wall: 24293.9, 0.00257986/step, 0.545354 hours remaining, 212.242188 MB of memory in use. ENERGY: 9239000 631.8073 1892.1330 1825.0297 104.2724 -212686.4071 17993.0009 0.0000 0.0000 34350.9973 -155889.1666 297.3792 -190240.1638 -155796.1113 299.1336 -81.2030 -50.6040 560984.2365 2.7995 2.7106 PRESSURE: 9240000 203.192 -112.624 -29.2988 -112.626 204.716 206.996 -29.2977 206.995 73.7281 GPRESSURE: 9240000 186.881 -94.0347 32.2318 -10.7453 272.687 185.765 -64.1405 77.7631 107.558 PRESSAVG: 9240000 33.2507 -19.6532 25.8437 -19.6532 3.69925 15.5453 25.8437 15.5453 -51.5011 GPRESSAVG: 9240000 33.1426 -19.1432 25.9312 -20.1676 3.59265 15.8982 25.631 15.3789 -51.3818 TIMING: 9240000 CPU: 24296.5, 0.00258191/step Wall: 24296.5, 0.00258191/step, 0.545069 hours remaining, 212.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9240000 621.2643 1918.3974 1823.4874 113.4265 -212858.8989 18435.2197 0.0000 0.0000 34452.3170 -155494.7866 298.2564 -189947.1036 -155397.0754 299.1761 160.5453 189.0418 562606.5765 -4.8504 -4.8822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9240000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9240000 WRITING COORDINATES TO RESTART FILE AT STEP 9240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24300.7 LDB: ============== END OF LOAD BALANCING =============== 24300.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24300.7 LDB: ============= START OF LOAD BALANCING ============== 24301 LDB: Largest compute 5797 load 0.026407 is 21.9% of average load 0.120467 LDB: Average compute 0.001358 is 1.1% of average load 0.120467 LDB: TIME 24301 LOAD: AVG 0.120467 MAX 0.165142 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 24301 LOAD: AVG 0.120467 MAX 0.165142 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 24301 LOAD: AVG 0.120467 MAX 0.165142 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24301 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24301 PRESSURE: 9241000 321.117 96.2358 -88.5161 96.2371 -32.537 66.1859 -88.5149 66.185 171.416 GPRESSURE: 9241000 359.481 165.459 -54.7435 89.4704 24.498 100.044 -93.3414 -5.97474 164.518 PRESSAVG: 9241000 36.3658 -9.85842 -27.5401 -9.85843 -51.5515 3.33475 -27.5401 3.33472 20.815 GPRESSAVG: 9241000 36.5894 -9.78019 -27.3387 -9.74937 -51.5333 2.95406 -28.0433 3.37895 20.6453 TIMING: 9241000 CPU: 24299.2, 0.00266359/step Wall: 24299.2, 0.00266359/step, 0.561573 hours remaining, 210.968750 MB of memory in use. ENERGY: 9241000 653.6043 1827.6476 1811.1432 124.4218 -212795.2229 18365.4173 0.0000 0.0000 34533.3299 -155479.6587 298.9577 -190012.9886 -155389.4034 299.7088 153.3319 182.8323 561550.8191 1.8764 1.9005 PRESSURE: 9242000 145.067 35.1758 -208.035 35.1751 -28.6983 -90.3967 -208.035 -90.3971 180.287 GPRESSURE: 9242000 141.484 83.9135 -91.3204 -15.5062 80.0637 -26.9644 -214.144 -72.8054 170.13 PRESSAVG: 9242000 30.1591 5.09667 -31.97 5.09668 -54.2706 -5.12221 -31.97 -5.12221 9.45617 GPRESSAVG: 9242000 30.1165 4.83601 -32.2706 5.56023 -54.2891 -5.01915 -31.3326 -5.05939 9.56674 TIMING: 9242000 CPU: 24301.8, 0.00257368/step Wall: 24301.8, 0.00257368/step, 0.541904 hours remaining, 210.968750 MB of memory in use. ENERGY: 9242000 611.7453 1890.2629 1834.0469 102.6428 -213288.5579 18400.4910 0.0000 0.0000 34724.9760 -155724.3931 300.6168 -190449.3690 -155629.1647 299.8322 98.8854 130.5592 561013.1327 -4.8851 -4.8686 PRESSURE: 9243000 136.602 87.1266 -64.5067 87.1253 47.4339 30.7872 -64.506 30.7861 -57.0895 GPRESSURE: 9243000 128.878 -0.933453 -89.351 107.311 146.549 6.6349 58.4334 60.3613 -33.1472 PRESSAVG: 9243000 37.183 -9.07084 2.49615 -9.07089 -2.4066 -25.1978 2.49614 -25.1979 -25.5624 GPRESSAVG: 9243000 37.1121 -9.25667 2.77873 -8.7148 -2.23441 -24.8921 2.31953 -25.2748 -25.5921 TIMING: 9243000 CPU: 24304.3, 0.00256945/step Wall: 24304.3, 0.00256945/step, 0.540297 hours remaining, 210.968750 MB of memory in use. ENERGY: 9243000 661.9625 1904.2478 1821.3080 96.6525 -213180.1833 18300.3920 0.0000 0.0000 34593.0788 -155802.5419 299.4749 -190395.6206 -155707.8311 299.1141 42.3156 80.7599 562507.9290 3.0713 3.0952 PRESSURE: 9244000 -60.4155 -38.5945 -46.1363 -38.5946 -49.3828 206.228 -46.136 206.227 -86.2655 GPRESSURE: 9244000 -24.9215 -23.4086 -73.3838 -17.6274 -24.0253 139.629 -28.8669 216.302 -41.9758 PRESSAVG: 9244000 10.5133 25.6897 2.82823 25.6896 -5.89537 22.4289 2.82822 22.429 -12.6358 GPRESSAVG: 9244000 10.7178 26.0007 3.25884 25.4534 -5.80999 22.1848 2.68154 22.8632 -12.9245 TIMING: 9244000 CPU: 24306.9, 0.00258371/step Wall: 24306.9, 0.00258371/step, 0.542578 hours remaining, 210.968750 MB of memory in use. ENERGY: 9244000 615.7005 1933.6750 1842.5958 94.8002 -213253.0809 18172.9660 0.0000 0.0000 34632.1452 -155961.1983 299.8131 -190593.3435 -155863.0185 298.6325 -65.3546 -30.3075 562863.3818 -2.6726 -2.6722 LDB: ============= START OF LOAD BALANCING ============== 24311 LDB: ============== END OF LOAD BALANCING =============== 24311 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24311 LDB: ============= START OF LOAD BALANCING ============== 24311.3 LDB: Largest compute 5797 load 0.026712 is 22.2% of average load 0.120361 LDB: Average compute 0.001360 is 1.1% of average load 0.120361 LDB: TIME 24311.3 LOAD: AVG 0.120361 MAX 0.165473 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 24311.3 LOAD: AVG 0.120361 MAX 0.165473 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: TIME 24311.3 LOAD: AVG 0.120361 MAX 0.165473 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: ============== END OF LOAD BALANCING =============== 24311.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24311.3 PRESSURE: 9245000 114.577 21.3992 -95.7381 21.3993 276.369 5.87034 -95.7377 5.87038 57.4738 GPRESSURE: 9245000 159.62 126.007 -19.7368 -11.6902 286.251 -11.8109 -58.3852 92.2728 105.984 PRESSAVG: 9245000 6.25221 -2.82659 1.1155 -2.82659 5.99321 43.1181 1.11549 43.1181 -7.35418 GPRESSAVG: 9245000 6.28652 -2.77364 0.656928 -2.49146 5.87868 43.0936 1.76965 43.0539 -7.30606 TIMING: 9245000 CPU: 24309.5, 0.00260687/step Wall: 24309.5, 0.00260687/step, 0.546718 hours remaining, 212.628906 MB of memory in use. ENERGY: 9245000 632.0698 1904.7884 1841.6896 96.1882 -213463.1009 18576.5148 0.0000 0.0000 34312.1448 -156099.7052 297.0429 -190411.8500 -156003.3046 298.8172 149.4730 183.9519 562118.7262 1.6304 1.6197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9245000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9245000 WRITING COORDINATES TO RESTART FILE AT STEP 9245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9246000 -187.681 97.1039 85.7428 97.1047 14.7677 -23.259 85.7424 -23.261 114.481 GPRESSURE: 9246000 -126.394 99.8413 56.9263 76.1454 20.9824 7.4614 94.1138 7.0129 154.599 PRESSAVG: 9246000 -25.2928 -14.9008 -9.4642 -14.9008 41.1798 -2.08405 -9.46421 -2.08404 -21.2302 GPRESSAVG: 9246000 -25.415 -14.9179 -9.29477 -14.685 40.9096 -2.35828 -10.3247 -2.06979 -20.8739 TIMING: 9246000 CPU: 24312.1, 0.00259765/step Wall: 24312.1, 0.00259765/step, 0.544063 hours remaining, 212.847656 MB of memory in use. ENERGY: 9246000 655.7197 1912.7881 1807.1729 117.8034 -213316.3730 18256.5371 0.0000 0.0000 34603.1353 -155963.2165 299.5620 -190566.3518 -155865.3356 298.2491 -19.4773 16.3959 561365.1455 -1.7811 -1.7931 PRESSURE: 9247000 199.17 100.735 -194.021 100.735 168.003 -81.6736 -194.022 -81.6721 -29.0706 GPRESSURE: 9247000 228.982 4.38866 -228.313 87.986 225.923 -144.705 -157.392 37.2119 -10.6652 PRESSAVG: 9247000 -19.8015 1.71064 1.8437 1.71064 11.4241 23.6576 1.84368 23.6576 -1.72165 GPRESSAVG: 9247000 -19.7341 1.82746 1.91772 1.63604 11.8115 23.6062 2.208 23.328 -2.02931 TIMING: 9247000 CPU: 24314.7, 0.00258671/step Wall: 24314.7, 0.00258671/step, 0.541053 hours remaining, 212.847656 MB of memory in use. ENERGY: 9247000 662.5820 1891.6246 1837.0131 102.2714 -213174.1641 18253.0754 0.0000 0.0000 34751.8695 -155675.7281 300.8496 -190427.5976 -155581.7702 299.2458 112.7010 148.0800 561727.2240 -3.3663 -3.3173 PRESSURE: 9248000 74.5005 -40.9852 -94.4662 -40.9852 241.949 161.156 -94.4661 161.156 38.8995 GPRESSURE: 9248000 123.502 -26.6615 35.0596 -67.8275 243.916 170.007 -190.808 137.346 86.0221 PRESSAVG: 9248000 -3.26688 -3.26046 -22.0711 -3.26044 7.08143 -21.7858 -22.0711 -21.7858 -5.4697 GPRESSAVG: 9248000 -3.49736 -3.23093 -21.6184 -2.90246 7.18367 -21.6031 -21.991 -21.7657 -5.45983 TIMING: 9248000 CPU: 24317.3, 0.00258734/step Wall: 24317.3, 0.00258734/step, 0.540466 hours remaining, 212.847656 MB of memory in use. ENERGY: 9248000 639.1563 1842.9094 1855.9097 115.0769 -213046.2118 18364.4119 0.0000 0.0000 34772.3459 -155456.4016 301.0269 -190228.7475 -155356.3510 299.8530 118.4495 151.1468 562190.2588 -0.5517 -0.5912 LDB: ============= START OF LOAD BALANCING ============== 24321.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24321.4 LDB: =============== DONE WITH MIGRATION ================ 24321.4 LDB: ============= START OF LOAD BALANCING ============== 24321.7 LDB: Largest compute 5797 load 0.026438 is 22.0% of average load 0.120400 LDB: Average compute 0.001353 is 1.1% of average load 0.120400 LDB: TIME 24321.7 LOAD: AVG 0.1204 MAX 0.1641 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 24321.7 LOAD: AVG 0.1204 MAX 0.1641 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: TIME 24321.7 LOAD: AVG 0.1204 MAX 0.1641 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24321.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24321.7 PRESSURE: 9249000 56.6627 -160.924 -120.228 -160.924 84.0397 70.2103 -120.228 70.2109 -220.357 GPRESSURE: 9249000 109.363 -93.0631 -216.739 -161.208 89.8389 -67.703 -38.7798 103.663 -187.865 PRESSAVG: 9249000 34.6856 9.52092 17.0073 9.52093 11.5264 -11.005 17.0073 -11.005 -27.2977 GPRESSAVG: 9249000 34.7415 9.18836 16.7237 9.79064 11.3484 -11.2326 17.3893 -10.9614 -26.9845 TIMING: 9249000 CPU: 24319.9, 0.00260382/step Wall: 24319.9, 0.00260382/step, 0.543186 hours remaining, 211.078125 MB of memory in use. ENERGY: 9249000 616.6511 1958.5738 1839.8544 109.1371 -213076.9803 18169.2159 0.0000 0.0000 34375.6466 -156007.9014 297.5926 -190383.5480 -155916.1223 299.5082 -26.5515 3.7790 561912.1399 6.3048 6.3685 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9250000 WRITING COORDINATES TO RESTART FILE AT STEP 9250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9250000 45.5424 21.3007 -161.802 21.3006 58.226 -23.5451 -161.803 -23.5438 203.911 GPRESSURE: 9250000 29.1366 -0.618004 -163.332 29.7816 151.887 -82.3839 -155.012 -6.69623 230.984 PRESSAVG: 9250000 -8.771 7.05614 -3.7431 7.05619 -4.94463 -9.87014 -3.74313 -9.87014 8.67071 GPRESSAVG: 9250000 -8.7007 7.34649 -3.50626 7.1821 -4.99422 -9.40909 -4.18665 -10.1062 8.72127 TIMING: 9250000 CPU: 24322.6, 0.00266363/step Wall: 24322.6, 0.00266363/step, 0.554922 hours remaining, 211.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9250000 634.1720 1919.4380 1811.0188 103.2330 -213592.6325 18364.3747 0.0000 0.0000 34811.4884 -155948.9076 301.3657 -190760.3961 -155859.6871 298.8192 102.5597 137.3358 559680.2793 -1.6816 -1.6579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9250000 PRESSURE: 9251000 38.189 82.8816 104.175 82.8815 -230.959 -15.6432 104.174 -15.6416 -159.88 GPRESSURE: 9251000 57.4011 85.4648 156.03 28.1992 -206.958 -33.53 98.5505 -17.5572 -104.604 PRESSAVG: 9251000 -19.9723 -8.66843 9.14786 -8.66846 27.7644 22.3493 9.14788 22.3493 -2.70085 GPRESSAVG: 9251000 -20.1262 -8.55919 9.0941 -8.92575 27.8614 22.2064 9.02135 22.4587 -2.78898 TIMING: 9251000 CPU: 24325.1, 0.00259097/step Wall: 24325.1, 0.00259097/step, 0.539065 hours remaining, 211.406250 MB of memory in use. ENERGY: 9251000 609.4489 1850.3840 1816.1631 104.3999 -212652.3870 17922.6221 0.0000 0.0000 34619.8510 -155729.5181 299.7067 -190349.3690 -155636.1905 298.8312 -117.5502 -84.7205 561167.7069 1.6971 1.6487 PRESSURE: 9252000 365.135 -29.9119 3.55294 -29.9116 63.2518 -63.3754 3.55042 -63.374 -151.271 GPRESSURE: 9252000 386.841 -80.3729 54.9547 42.3761 149.805 -30.8138 58.3138 -115.909 -162.501 PRESSAVG: 9252000 22.8657 -9.31702 46.1946 -9.31703 -28.6399 11.9265 46.1946 11.9265 11.0554 GPRESSAVG: 9252000 22.7449 -9.53107 46.0653 -9.48448 -28.6473 11.9503 46.7828 11.8791 11.3192 TIMING: 9252000 CPU: 24327.7, 0.00257633/step Wall: 24327.7, 0.00257633/step, 0.535303 hours remaining, 211.406250 MB of memory in use. ENERGY: 9252000 626.1665 1879.8489 1830.7525 112.5153 -213103.5640 18333.8484 0.0000 0.0000 34416.9152 -155903.5173 297.9499 -190320.4325 -155813.4747 299.0973 92.3720 124.7148 562511.3089 1.7604 1.8056 LDB: ============= START OF LOAD BALANCING ============== 24331.9 LDB: ============== END OF LOAD BALANCING =============== 24331.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24331.9 LDB: ============= START OF LOAD BALANCING ============== 24332.1 LDB: Largest compute 5797 load 0.026500 is 22.0% of average load 0.120391 LDB: Average compute 0.001358 is 1.1% of average load 0.120391 LDB: TIME 24332.1 LOAD: AVG 0.120391 MAX 0.164491 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 24332.1 LOAD: AVG 0.120391 MAX 0.164491 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: TIME 24332.1 LOAD: AVG 0.120391 MAX 0.164491 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: ============== END OF LOAD BALANCING =============== 24332.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24332.1 PRESSURE: 9253000 104.266 -7.02232 15.2706 -7.02251 -240.301 -71.3257 15.2702 -71.3261 -114.041 GPRESSURE: 9253000 139.84 -58.0747 -37.5961 27.994 -138.234 -25.9583 55.1452 -60.544 -164.124 PRESSAVG: 9253000 18.3536 -0.904226 2.19856 -0.904206 1.49385 -41.4351 2.19854 -41.4351 -21.5104 GPRESSAVG: 9253000 18.5923 -1.32778 2.33814 -0.283701 1.33324 -41.4646 1.32648 -41.5879 -21.5462 TIMING: 9253000 CPU: 24330.3, 0.00259925/step Wall: 24330.3, 0.00259925/step, 0.539343 hours remaining, 213.335938 MB of memory in use. ENERGY: 9253000 648.3878 1848.2274 1826.5648 111.9868 -212953.0672 18075.5377 0.0000 0.0000 34668.6537 -155773.7091 300.1292 -190442.3628 -155672.2494 299.1509 -83.3591 -54.1727 562918.5176 -0.5543 -0.5402 PRESSURE: 9254000 -93.3258 -85.2663 -55.987 -85.2676 108.6 167.105 -55.9855 167.104 6.75292 GPRESSURE: 9254000 -48.5875 -58.1826 -64.1844 -40.0634 62.905 81.0123 -51.0382 161.754 107.481 PRESSAVG: 9254000 0.00339047 -15.4274 9.43374 -15.4274 7.04378 -0.661379 9.43374 -0.661381 -7.392 GPRESSAVG: 9254000 -0.246364 -15.0799 9.48995 -15.8355 7.26999 -1.16414 9.81707 -0.116242 -7.68503 TIMING: 9254000 CPU: 24332.9, 0.00257959/step Wall: 24332.9, 0.00257959/step, 0.534548 hours remaining, 213.335938 MB of memory in use. ENERGY: 9254000 646.7648 1846.8159 1818.6113 97.5960 -213135.7801 18308.8903 0.0000 0.0000 34594.4141 -155822.6877 299.4865 -190417.1018 -155729.9493 298.8741 7.3424 40.5995 563012.1637 -0.1149 -0.2205 PRESSURE: 9255000 -103.256 60.785 46.7494 60.7842 -280.918 -61.8445 46.7503 -61.8439 -101.216 GPRESSURE: 9255000 -73.1379 18.7546 67.9727 74.3163 -196.927 12.0406 53.9754 -65.7216 -115.142 PRESSAVG: 9255000 9.1942 4.33487 -3.38154 4.33491 19.2308 -35.2589 -3.38151 -35.2589 -32.9777 GPRESSAVG: 9255000 9.40761 4.15492 -4.2194 3.93082 18.9288 -35.0226 -3.35507 -35.6551 -32.8043 TIMING: 9255000 CPU: 24335.5, 0.00257451/step Wall: 24335.5, 0.00257451/step, 0.532781 hours remaining, 213.335938 MB of memory in use. ENERGY: 9255000 629.6229 1852.4932 1832.9160 102.3141 -212324.6932 17896.9066 0.0000 0.0000 34708.2043 -155302.2361 300.4716 -190010.4403 -155210.2861 299.2631 -161.7964 -128.4022 565444.8971 -1.5176 -1.4893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9255000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9255000 WRITING COORDINATES TO RESTART FILE AT STEP 9255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9256000 -75.2449 -56.6338 183.09 -56.6337 57.055 17.5935 183.091 17.5947 -91.102 GPRESSURE: 9256000 -59.5257 -67.9056 74.9356 108.99 136.621 42.4704 271.914 -49.8042 -88.2236 PRESSAVG: 9256000 -0.633086 -1.44866 21.4661 -1.44867 8.12345 4.62521 21.4661 4.6252 -2.65163 GPRESSAVG: 9256000 -0.569594 -1.28834 21.4458 -1.08687 8.32671 4.86171 21.8138 4.68633 -2.69529 TIMING: 9256000 CPU: 24338.1, 0.00262251/step Wall: 24338.1, 0.00262251/step, 0.541985 hours remaining, 213.460938 MB of memory in use. ENERGY: 9256000 666.0216 1903.6353 1826.2273 96.4289 -212551.3349 18051.7128 0.0000 0.0000 34635.4459 -155371.8631 299.8417 -190007.3090 -155273.7284 300.1425 -36.4306 -3.7095 560372.8562 1.6129 1.6873 LDB: ============= START OF LOAD BALANCING ============== 24342.2 LDB: ============== END OF LOAD BALANCING =============== 24342.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24342.2 LDB: ============= START OF LOAD BALANCING ============== 24342.5 LDB: Largest compute 5809 load 0.024702 is 20.5% of average load 0.120428 LDB: Average compute 0.001358 is 1.1% of average load 0.120428 LDB: TIME 24342.5 LOAD: AVG 0.120428 MAX 0.164066 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24342.5 LOAD: AVG 0.120428 MAX 0.164066 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 24342.5 LOAD: AVG 0.120428 MAX 0.164066 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 24342.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24342.5 PRESSURE: 9257000 -311.538 6.58173 57.8153 6.58161 39.9051 -145.809 57.8143 -145.81 -253.021 GPRESSURE: 9257000 -255.954 -64.113 73.0527 -16.5083 49.5214 -162.69 65.9434 -181.49 -210.239 PRESSAVG: 9257000 -1.2478 -49.3302 33.917 -49.3301 13.6573 -23.6596 33.9169 -23.6596 -0.534164 GPRESSAVG: 9257000 -1.48729 -49.1118 34.2951 -49.3843 13.6848 -23.8797 33.5027 -23.9038 -0.402609 TIMING: 9257000 CPU: 24340.7, 0.00258772/step Wall: 24340.7, 0.00258772/step, 0.534077 hours remaining, 212.886719 MB of memory in use. ENERGY: 9257000 671.0126 1918.1209 1845.6744 116.3925 -212542.2950 17949.3771 0.0000 0.0000 34732.6104 -155309.1071 300.6829 -190041.7175 -155221.0470 300.7074 -174.8847 -138.8904 562895.2066 3.9585 3.9316 PRESSURE: 9258000 3.88248 140.88 -21.4443 140.88 -221.16 33.8597 -21.4433 33.8592 123.362 GPRESSURE: 9258000 85.6631 171.509 -11.3628 113.007 -191.127 -20.313 -103.172 16.623 114.992 PRESSAVG: 9258000 -0.778045 -25.7252 27.845 -25.7253 -5.84581 -31.2657 27.845 -31.2657 2.58153 GPRESSAVG: 9258000 -0.266481 -25.8207 28.0435 -25.7081 -6.10185 -31.024 27.6771 -30.9269 2.63418 TIMING: 9258000 CPU: 24343.3, 0.00259302/step Wall: 24343.3, 0.00259302/step, 0.534451 hours remaining, 213.289062 MB of memory in use. ENERGY: 9258000 659.2543 1864.1252 1843.0390 107.4878 -212662.5109 18196.6943 0.0000 0.0000 34550.4175 -155441.4929 299.1056 -189991.9104 -155343.7656 300.0824 -31.3053 3.1763 562010.5088 -1.3474 -1.2447 PRESSURE: 9259000 -27.8422 -17.1646 35.2191 -17.1657 203.725 177.047 35.2198 177.046 -86.8638 GPRESSURE: 9259000 -1.16396 85.8266 65.6808 -24.0993 189.367 201.193 -42.8898 165.961 -3.97246 PRESSAVG: 9259000 -6.062 -10.9571 -16.4614 -10.9571 33.6474 -10.2094 -16.4614 -10.2094 -12.112 GPRESSAVG: 9259000 -5.99013 -10.2529 -16.3968 -11.1062 33.8654 -10.2659 -16.3312 -10.4896 -12.1815 TIMING: 9259000 CPU: 24345.9, 0.00258332/step Wall: 24345.9, 0.00258332/step, 0.531733 hours remaining, 213.289062 MB of memory in use. ENERGY: 9259000 647.0851 1839.6440 1839.6084 109.3032 -212815.7657 18169.3430 0.0000 0.0000 34592.9253 -155617.8566 299.4736 -190210.7819 -155528.1545 299.3649 29.6728 61.4103 562666.6545 5.1578 5.2313 PRESSURE: 9260000 -302.857 -23.5892 -158.336 -23.5879 188.82 86.7889 -158.336 86.789 -152.741 GPRESSURE: 9260000 -303.913 -29.0123 -187.696 34.3649 223.128 115.248 -212.378 -10.5965 -92.7121 PRESSAVG: 9260000 -30.1652 -7.98708 -13.8376 -7.98713 5.87804 4.13258 -13.8377 4.1326 22.1689 GPRESSAVG: 9260000 -30.4997 -8.33507 -14.2705 -7.51667 5.8065 4.51091 -13.7416 3.91246 22.397 TIMING: 9260000 CPU: 24348.4, 0.00257496/step Wall: 24348.4, 0.00257496/step, 0.529297 hours remaining, 213.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9260000 669.3246 1854.4595 1836.3042 112.4287 -212533.1092 18013.1362 0.0000 0.0000 34640.8111 -155406.6450 299.8882 -190047.4560 -155315.2589 299.7492 -88.9258 -57.8325 562236.0301 -0.7061 -0.7654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9260000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9260000 WRITING COORDINATES TO RESTART FILE AT STEP 9260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24352.6 LDB: ============== END OF LOAD BALANCING =============== 24352.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24352.6 LDB: ============= START OF LOAD BALANCING ============== 24352.9 LDB: Largest compute 5797 load 0.025207 is 20.9% of average load 0.120327 LDB: Average compute 0.001353 is 1.1% of average load 0.120327 LDB: TIME 24352.9 LOAD: AVG 0.120327 MAX 0.166451 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.523 MB LDB: TIME 24352.9 LOAD: AVG 0.120327 MAX 0.166451 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: TIME 24352.9 LOAD: AVG 0.120327 MAX 0.166451 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: ============== END OF LOAD BALANCING =============== 24352.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24352.9 PRESSURE: 9261000 -103.169 8.02173 -138.912 8.02116 -191.812 121.727 -138.912 121.728 -127.087 GPRESSURE: 9261000 -132.535 27.8852 -73.5729 -30.4208 -146.091 100.363 -125.159 85.1935 -39.9249 PRESSAVG: 9261000 -19.0203 -19.2742 -8.07315 -19.2742 5.46398 5.45727 -8.07319 5.45724 29.214 GPRESSAVG: 9261000 -18.9457 -19.4704 -8.20882 -19.559 5.46505 5.01204 -7.79242 5.56133 29.1435 TIMING: 9261000 CPU: 24351, 0.00261081/step Wall: 24351, 0.00261081/step, 0.535942 hours remaining, 212.593750 MB of memory in use. ENERGY: 9261000 655.0808 1957.0176 1826.4200 115.3186 -212629.7395 17970.4782 0.0000 0.0000 34358.9840 -155746.4403 297.4484 -190105.4243 -155652.1963 299.6774 -140.6892 -106.1834 562544.2976 5.2192 5.2209 PRESSURE: 9262000 107.071 127.894 10.5248 127.894 76.397 35.4531 10.5239 35.4513 8.67396 GPRESSURE: 9262000 185.305 178.064 -21.9548 99.4996 53.1912 58.3679 78.3626 13.4936 63.7685 PRESSAVG: 9262000 -14.4618 -7.02839 12.8863 -7.02844 -39.7639 5.27783 12.8863 5.27782 36.2843 GPRESSAVG: 9262000 -14.431 -6.75239 12.5687 -6.93262 -39.5396 5.20372 12.7579 5.25639 36.2146 TIMING: 9262000 CPU: 24353.6, 0.00258812/step Wall: 24353.6, 0.00258812/step, 0.530566 hours remaining, 212.867188 MB of memory in use. ENERGY: 9262000 659.8680 1895.0594 1844.3116 102.2491 -213384.3747 18527.3262 0.0000 0.0000 34647.2611 -155708.2993 299.9440 -190355.5604 -155616.8638 299.2698 64.0474 100.7548 561515.5675 -5.9805 -5.9187 PRESSURE: 9263000 -203.813 212.201 -158.401 212.201 -43.2805 198.103 -158.4 198.104 53.0307 GPRESSURE: 9263000 -142.834 189.761 -192.266 200.536 -42.639 69.1035 -205.168 206.777 79.1635 PRESSAVG: 9263000 -21.5162 4.86383 -27.4494 4.86383 -15.39 -22.6895 -27.4494 -22.6895 23.4605 GPRESSAVG: 9263000 -21.5404 4.89895 -27.0885 4.8554 -15.2221 -22.458 -27.771 -22.8976 23.233 TIMING: 9263000 CPU: 24356.2, 0.00258124/step Wall: 24356.2, 0.00258124/step, 0.528438 hours remaining, 212.867188 MB of memory in use. ENERGY: 9263000 665.4372 1874.9051 1819.4828 119.2919 -212906.2639 18243.1880 0.0000 0.0000 34411.1173 -155772.8415 297.8997 -190183.9589 -155678.7760 299.2490 -64.6875 -35.4365 563371.4015 -4.4819 -4.5098 PRESSURE: 9264000 -2.92731 7.34019 -124.67 7.34008 -197.18 -43.1486 -124.67 -43.1495 -44.7998 GPRESSURE: 9264000 58.3758 2.54324 -29.5723 -17.0322 -204.894 -0.750647 -68.3761 -33.158 -3.24093 PRESSAVG: 9264000 -9.62932 15.4965 -1.29338 15.4964 17.6251 -4.75982 -1.29337 -4.75981 -4.81808 GPRESSAVG: 9264000 -9.60561 15.7367 -1.19475 15.304 17.6597 -4.71809 -1.39127 -4.31769 -4.75071 TIMING: 9264000 CPU: 24358.8, 0.00258446/step Wall: 24358.8, 0.00258446/step, 0.528379 hours remaining, 212.867188 MB of memory in use. ENERGY: 9264000 656.2679 1908.9489 1854.3166 113.2550 -212633.7413 18053.3847 0.0000 0.0000 34505.9193 -155541.6490 298.7204 -190047.5683 -155454.9404 298.9556 -81.6358 -49.9198 562267.5255 1.0592 1.1011 LDB: ============= START OF LOAD BALANCING ============== 24362.9 LDB: ============== END OF LOAD BALANCING =============== 24362.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24362.9 LDB: ============= START OF LOAD BALANCING ============== 24363.2 LDB: Largest compute 5809 load 0.025901 is 21.5% of average load 0.120296 LDB: Average compute 0.001362 is 1.1% of average load 0.120296 LDB: TIME 24363.2 LOAD: AVG 0.120296 MAX 0.167192 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 24363.2 LOAD: AVG 0.120296 MAX 0.167192 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 24363.2 LOAD: AVG 0.120296 MAX 0.167192 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: ============== END OF LOAD BALANCING =============== 24363.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24363.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9265000 WRITING COORDINATES TO RESTART FILE AT STEP 9265000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9265000 -72.851 -96.9615 96.2303 -96.9611 -185.341 88.2831 96.2301 88.2813 -121.788 GPRESSURE: 9265000 -79.522 -160.023 202.597 -52.9022 -107.401 114.151 59.0861 70.4981 -108.234 PRESSAVG: 9265000 -1.3784 -20.8373 43.3227 -20.8373 13.9999 -23.9279 43.3227 -23.9279 -1.62398 GPRESSAVG: 9265000 -1.37023 -21.054 43.4368 -20.8654 13.7481 -24.3925 43.5269 -23.4821 -1.3005 TIMING: 9265000 CPU: 24361.4, 0.00264884/step Wall: 24361.4, 0.00264884/step, 0.540805 hours remaining, 211.464844 MB of memory in use. ENERGY: 9265000 658.0257 1949.1360 1814.0961 107.1417 -212834.6779 17973.8937 0.0000 0.0000 34422.3235 -155910.0612 297.9967 -190332.3847 -155818.3793 299.0962 -126.6597 -98.3855 562055.1641 3.6658 3.6924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9265000 WRITING VELOCITIES TO RESTART FILE AT STEP 9265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9266000 -21.5581 -45.7556 -47.4286 -45.7561 97.7365 64.1586 -47.4286 64.1602 153.249 GPRESSURE: 9266000 -9.95711 -63.0473 -35.931 -100.213 86.2165 23.1055 -72.3808 118.579 246.754 PRESSAVG: 9266000 -33.7751 -6.75158 35.6326 -6.7516 26.6852 14.9852 35.6326 14.9852 32.4903 GPRESSAVG: 9266000 -33.4087 -6.87118 35.7412 -7.16919 26.6858 15.1422 35.3591 14.8718 32.3587 TIMING: 9266000 CPU: 24364, 0.00258941/step Wall: 24364, 0.00258941/step, 0.527951 hours remaining, 211.464844 MB of memory in use. ENERGY: 9266000 625.5300 1912.9219 1823.1982 106.4136 -213204.4794 18255.5492 0.0000 0.0000 34709.6481 -155771.2183 300.4841 -190480.8664 -155677.9529 299.1816 76.4758 107.6710 560800.8406 8.4668 8.5453 PRESSURE: 9267000 58.7623 8.23321 -5.83463 8.23253 -33.6588 -79.6922 -5.83402 -79.6912 -199.013 GPRESSURE: 9267000 42.0505 -14.7145 -53.9778 31.8895 -19.7432 -77.6207 7.04847 -118.851 -94.3295 PRESSAVG: 9267000 -19.8792 -15.7518 -12.6075 -15.7518 -1.77485 6.75095 -12.6075 6.75091 14.0619 GPRESSAVG: 9267000 -20.1656 -15.835 -12.7713 -15.7157 -1.73115 6.82516 -12.0931 6.90301 14.1746 TIMING: 9267000 CPU: 24366.6, 0.00257589/step Wall: 24366.6, 0.00257589/step, 0.52448 hours remaining, 211.464844 MB of memory in use. ENERGY: 9267000 667.0617 1910.3672 1833.9640 111.0387 -212881.9163 18051.6886 0.0000 0.0000 34400.1755 -155907.6205 297.8050 -190307.7961 -155807.6385 299.0434 -57.9699 -24.0074 561035.8169 -2.5307 -2.5740 PRESSURE: 9268000 -93.6488 0.609591 144.728 0.608159 198.333 59.276 144.729 59.2757 263.383 GPRESSURE: 9268000 -24.5876 -43.3777 110.05 -11.5542 201.033 63.6534 147.033 70.2645 281.821 PRESSAVG: 9268000 -10.6378 -16.5198 2.44705 -16.5198 25.7805 -6.90319 2.447 -6.9031 -25.6548 GPRESSAVG: 9268000 -10.7652 -16.4803 3.03739 -16.7077 25.9453 -7.18725 2.00313 -7.17092 -25.7847 TIMING: 9268000 CPU: 24369.2, 0.00257728/step Wall: 24369.2, 0.00257728/step, 0.524048 hours remaining, 211.531250 MB of memory in use. ENERGY: 9268000 682.5958 1859.3706 1831.3061 102.9559 -213144.0558 18355.9886 0.0000 0.0000 34727.5772 -155584.2616 300.6393 -190311.8389 -155493.6698 299.6715 122.6888 152.7556 562064.8118 -3.5040 -3.5349 LDB: ============= START OF LOAD BALANCING ============== 24373.3 LDB: ============== END OF LOAD BALANCING =============== 24373.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24373.3 LDB: ============= START OF LOAD BALANCING ============== 24373.6 LDB: Largest compute 5809 load 0.025718 is 21.4% of average load 0.120406 LDB: Average compute 0.001353 is 1.1% of average load 0.120406 LDB: TIME 24373.6 LOAD: AVG 0.120406 MAX 0.164587 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.672 MB LDB: TIME 24373.6 LOAD: AVG 0.120406 MAX 0.164587 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: TIME 24373.6 LOAD: AVG 0.120406 MAX 0.164587 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: ============== END OF LOAD BALANCING =============== 24373.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24373.6 PRESSURE: 9269000 146.022 -111.863 -18.2049 -111.864 -2.58276 -65.0088 -18.2054 -65.0086 -278.032 GPRESSURE: 9269000 168.454 -108.485 -26.5457 -106.126 6.13795 -104.977 -0.357359 -40.615 -195.12 PRESSAVG: 9269000 45.3653 5.01197 27.1834 5.01195 -86.076 23.2082 27.1834 23.2082 41.9224 GPRESSAVG: 9269000 45.558 5.12634 26.4775 5.31139 -86.0022 23.6183 27.2543 23.161 41.7396 TIMING: 9269000 CPU: 24371.8, 0.00259946/step Wall: 24371.8, 0.00259946/step, 0.527834 hours remaining, 211.605469 MB of memory in use. ENERGY: 9269000 631.5134 1867.2990 1828.5555 106.1649 -212595.9867 18114.1818 0.0000 0.0000 34596.5563 -155451.7156 299.5050 -190048.2719 -155353.1933 299.2921 -44.8643 -6.8425 561940.3877 0.4039 0.4318 PRESSURE: 9270000 82.7134 -70.788 67.7439 -70.7883 -41.516 -169.123 67.7439 -169.122 -128.453 GPRESSURE: 9270000 69.5382 -101.628 83.8533 -98.4392 27.3556 -208.465 73.2899 -94.7793 -103.456 PRESSAVG: 9270000 43.7206 13.9675 13.2363 13.9675 -29.2652 20.3895 13.2364 20.3894 -11.741 GPRESSAVG: 9270000 43.674 13.5226 13.6193 14.071 -28.9532 20.1786 13.1061 20.7441 -12.0346 TIMING: 9270000 CPU: 24374.4, 0.00259071/step Wall: 24374.4, 0.00259071/step, 0.525338 hours remaining, 211.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9270000 689.0647 1961.1413 1832.4598 124.5945 -212740.9626 18027.2843 0.0000 0.0000 34698.5908 -155407.8272 300.3884 -190106.4180 -155318.6303 299.8114 -29.0852 -2.1874 561930.5278 0.9048 0.8954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9270000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9270000 WRITING COORDINATES TO RESTART FILE AT STEP 9270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9271000 112.308 -67.5458 -6.73217 -67.546 6.85619 65.9006 -6.73226 65.9018 237.967 GPRESSURE: 9271000 130.754 -15.1503 -13.5511 -138.205 33.2831 69.1492 6.43587 86.3534 298.174 PRESSAVG: 9271000 -1.41362 -14.1475 17.4156 -14.1475 -1.75139 -21.1396 17.4157 -21.1396 17.9268 GPRESSAVG: 9271000 -1.55981 -13.8811 17.651 -14.162 -1.85054 -20.9503 17.1796 -21.4811 18.311 TIMING: 9271000 CPU: 24377.5, 0.00312619/step Wall: 24377.5, 0.00312619/step, 0.633054 hours remaining, 211.933594 MB of memory in use. ENERGY: 9271000 617.6794 1872.2154 1816.8348 110.5758 -212897.5503 18109.0077 0.0000 0.0000 34559.7955 -155811.4417 299.1868 -190371.2372 -155725.2748 299.8051 119.0437 154.0703 561309.3868 4.9206 4.9669 PRESSURE: 9272000 -108.654 33.695 85.6655 33.6956 122.255 -44.6948 85.6663 -44.6942 -94.679 GPRESSURE: 9272000 -47.7251 33.7938 205.306 9.33235 123.12 -114.402 106.066 -21.4512 -63.6268 PRESSAVG: 9272000 0.820439 -19.4167 1.57306 -19.4167 -7.67349 -14.9789 1.57306 -14.9789 27.2145 GPRESSAVG: 9272000 0.876828 -19.1371 1.4071 -20.0639 -7.60632 -14.8987 1.561 -14.801 27.0547 TIMING: 9272000 CPU: 24380.1, 0.0025829/step Wall: 24380.1, 0.0025829/step, 0.522321 hours remaining, 211.933594 MB of memory in use. ENERGY: 9272000 642.1545 1923.8842 1827.8724 97.9896 -213026.6553 18250.9110 0.0000 0.0000 34329.9926 -155953.8510 297.1974 -190283.8436 -155852.7959 298.4125 -27.0260 3.9229 562214.6326 6.7871 6.7751 LDB: ============= START OF LOAD BALANCING ============== 24384.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24384.2 LDB: =============== DONE WITH MIGRATION ================ 24384.2 LDB: ============= START OF LOAD BALANCING ============== 24384.5 LDB: Largest compute 5797 load 0.026355 is 21.9% of average load 0.120402 LDB: Average compute 0.001350 is 1.1% of average load 0.120402 LDB: TIME 24384.5 LOAD: AVG 0.120402 MAX 0.166668 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 24384.5 LOAD: AVG 0.120402 MAX 0.166668 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.258 MB LDB: TIME 24384.5 LOAD: AVG 0.120402 MAX 0.166668 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24384.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24384.5 PRESSURE: 9273000 -59.7271 -105.78 -44.9166 -105.78 -188.551 109.74 -44.9172 109.742 -79.6563 GPRESSURE: 9273000 -24.1836 -221.822 26.6764 -52.8037 -148.393 15.4507 -105.683 178.074 -55.2788 PRESSAVG: 9273000 -3.199 15.8326 -31.8652 15.8326 -2.01557 2.10803 -31.8652 2.10807 1.96257 GPRESSAVG: 9273000 -3.45635 15.185 -31.6475 16.3481 -1.97514 2.2787 -31.8446 1.86371 2.11053 TIMING: 9273000 CPU: 24382.7, 0.00260659/step Wall: 24382.7, 0.00260659/step, 0.526386 hours remaining, 211.605469 MB of memory in use. ENERGY: 9273000 612.2295 1821.6995 1835.9847 108.2903 -212376.6928 17743.5907 0.0000 0.0000 34564.7401 -155690.1580 299.2296 -190254.8981 -155587.6648 298.8622 -109.3115 -75.9517 562287.3456 -1.0840 -1.1070 PRESSURE: 9274000 186.167 88.6069 33.4382 88.6067 -67.1673 -33.4573 33.439 -33.4566 161.497 GPRESSURE: 9274000 195.497 105.749 80.3258 1.6519 23.4766 -79.9966 112.458 3.65391 144.109 PRESSAVG: 9274000 1.94993 4.43888 -16.1825 4.43884 28.0852 -38.9525 -16.1825 -38.9525 -23.5958 GPRESSAVG: 9274000 1.93315 4.45649 -16.1827 4.94645 27.8973 -38.9665 -16.1379 -39.1166 -23.4432 TIMING: 9274000 CPU: 24385.3, 0.00258431/step Wall: 24385.3, 0.00258431/step, 0.52117 hours remaining, 211.808594 MB of memory in use. ENERGY: 9274000 666.8595 1872.2002 1826.8762 108.9705 -212946.2282 18329.4790 0.0000 0.0000 34414.7075 -155727.1352 297.9308 -190141.8427 -155634.7376 298.6575 93.4987 121.0276 561568.6185 2.1464 2.1291 PRESSURE: 9275000 37.5073 -53.9874 -13.5807 -53.9873 79.3905 172.718 -13.5797 172.718 60.5467 GPRESSURE: 9275000 85.0838 48.6805 -18.2283 -16.4694 99.0606 184.568 24.1339 114.432 76.0428 PRESSAVG: 9275000 -5.78298 11.4453 9.4307 11.4453 -16.1453 -16.1536 9.43071 -16.1535 28.5646 GPRESSAVG: 9275000 -6.11302 11.6124 8.95419 11.1364 -16.0526 -16.4501 9.87523 -15.8593 28.5888 TIMING: 9275000 CPU: 24387.9, 0.00258518/step Wall: 24387.9, 0.00258518/step, 0.520627 hours remaining, 211.808594 MB of memory in use. ENERGY: 9275000 651.4926 1901.2082 1843.7347 119.7102 -213097.1077 18352.8084 0.0000 0.0000 34376.9816 -155851.1720 297.6042 -190228.1536 -155763.1339 298.8326 59.1482 86.7291 561727.0378 2.2121 2.1411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9275000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9275000 WRITING COORDINATES TO RESTART FILE AT STEP 9275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9276000 -34.6694 -55.3884 -98.8685 -55.3882 -208.811 11.817 -98.8691 11.8171 -14.5068 GPRESSURE: 9276000 -6.29559 -45.9281 -82.1765 -17.0931 -195.646 -7.48554 -83.0652 77.3174 38.698 PRESSAVG: 9276000 20.8973 8.26708 -3.34412 8.26711 -21.2153 27.502 -3.34407 27.502 -3.62279 GPRESSAVG: 9276000 21.093 7.92967 -3.21469 8.53632 -21.2694 27.7059 -3.60998 27.6817 -3.85568 TIMING: 9276000 CPU: 24390.5, 0.00260832/step Wall: 24390.5, 0.00260832/step, 0.524562 hours remaining, 211.808594 MB of memory in use. ENERGY: 9276000 643.3991 1876.0566 1809.7778 113.9018 -212609.5578 18009.7929 0.0000 0.0000 34663.1985 -155493.4312 300.0820 -190156.6296 -155395.0209 298.9494 -85.9958 -54.4144 561446.1488 -1.3136 -1.3440 LDB: ============= START OF LOAD BALANCING ============== 24394.6 LDB: ============== END OF LOAD BALANCING =============== 24394.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24394.6 LDB: ============= START OF LOAD BALANCING ============== 24394.9 LDB: Largest compute 5797 load 0.025971 is 21.6% of average load 0.120363 LDB: Average compute 0.001356 is 1.1% of average load 0.120363 LDB: TIME 24394.9 LOAD: AVG 0.120363 MAX 0.16476 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 24394.9 LOAD: AVG 0.120363 MAX 0.16476 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 24394.9 LOAD: AVG 0.120363 MAX 0.16476 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24394.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24394.9 PRESSURE: 9277000 -29.8088 -5.96946 -119.995 -5.96955 80.4481 159.245 -119.994 159.245 83.9209 GPRESSURE: 9277000 0.293859 -41.2598 -96.54 50.3899 124.461 146.731 -165.77 140.309 104.76 PRESSAVG: 9277000 1.30669 12.6023 25.2776 12.6023 6.15625 -16.1586 25.2776 -16.1586 13.0205 GPRESSAVG: 9277000 1.29926 13.3471 25.3521 12.6065 6.29259 -16.7707 25.2633 -16.2263 12.6866 TIMING: 9277000 CPU: 24393.1, 0.00259777/step Wall: 24393.1, 0.00259777/step, 0.521719 hours remaining, 212.878906 MB of memory in use. ENERGY: 9277000 639.2689 1940.9229 1832.1419 103.8538 -213031.0490 18295.0893 0.0000 0.0000 34617.2391 -155602.5332 299.6841 -190219.7723 -155510.3977 299.6443 44.8534 76.5052 562380.7748 6.8278 6.7595 PRESSURE: 9278000 57.8747 101.759 74.9914 101.76 -223.821 37.8405 74.9917 37.8425 -101.312 GPRESSURE: 9278000 112.971 130.569 11.0545 73.2624 -182.906 85.9518 136.467 65.0727 -95.8167 PRESSAVG: 9278000 -13.3956 11.2955 -8.52745 11.2955 18.0677 -26.1184 -8.52744 -26.1183 14.9499 GPRESSAVG: 9278000 -13.193 10.8924 -8.42953 11.0427 18.0111 -26.1065 -7.94093 -26.161 14.8278 TIMING: 9278000 CPU: 24395.7, 0.00258595/step Wall: 24395.7, 0.00258595/step, 0.518628 hours remaining, 212.949219 MB of memory in use. ENERGY: 9278000 660.1893 1836.2399 1835.5613 107.1435 -213026.5305 18199.7353 0.0000 0.0000 34679.0748 -155708.5864 300.2194 -190387.6612 -155608.3649 299.0236 -89.0859 -55.2504 562494.5730 6.5406 6.5486 PRESSURE: 9279000 101.272 58.8076 -121.965 58.8083 -14.3397 38.7943 -121.966 38.7924 11.8687 GPRESSURE: 9279000 155.922 11.8844 -123.516 33.1513 53.35 18.1738 -151.812 2.48336 -3.18616 PRESSAVG: 9279000 -14.4176 -1.56279 -25.692 -1.56277 3.36849 26.7132 -25.692 26.7132 6.66476 GPRESSAVG: 9279000 -14.3363 -1.37634 -25.4903 -1.60407 3.0174 26.4712 -26.0433 26.687 7.09783 TIMING: 9279000 CPU: 24398.2, 0.00257731/step Wall: 24398.2, 0.00257731/step, 0.516177 hours remaining, 212.949219 MB of memory in use. ENERGY: 9279000 639.9416 1889.0151 1834.2375 126.9607 -213293.2645 18477.9288 0.0000 0.0000 34419.0802 -155906.1006 297.9686 -190325.1808 -155808.8640 299.4479 32.9337 68.6953 563734.0106 -1.4614 -1.4070 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9280000 WRITING COORDINATES TO RESTART FILE AT STEP 9280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9280000 -62.8223 30.0733 -59.1583 30.0733 57.4401 159.587 -59.1582 159.588 -60.7809 GPRESSURE: 9280000 -36.1431 68.1419 -60.2342 55.7717 48.8387 197.357 -70.8179 185.262 18.362 PRESSAVG: 9280000 -5.44194 -6.01128 -16.4437 -6.01128 9.32986 4.86574 -16.4437 4.86571 -3.57302 GPRESSAVG: 9280000 -5.70388 -6.15492 -16.4184 -5.69809 9.49483 5.1741 -16.4334 4.14662 -3.55353 TIMING: 9280000 CPU: 24400.9, 0.00262283/step Wall: 24400.9, 0.00262283/step, 0.524567 hours remaining, 212.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9280000 639.9019 1911.3080 1801.8421 112.8226 -213014.7549 18255.3146 0.0000 0.0000 34458.5009 -155835.0647 298.3099 -190293.5656 -155733.2560 299.2905 -22.0543 10.3525 563356.0786 0.1050 0.0791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9280000 LDB: ============= START OF LOAD BALANCING ============== 24405 LDB: ============== END OF LOAD BALANCING =============== 24405 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24405 LDB: ============= START OF LOAD BALANCING ============== 24405.3 LDB: Largest compute 5809 load 0.026745 is 22.2% of average load 0.120420 LDB: Average compute 0.001356 is 1.1% of average load 0.120420 LDB: TIME 24405.3 LOAD: AVG 0.12042 MAX 0.163976 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.109 MB LDB: TIME 24405.3 LOAD: AVG 0.12042 MAX 0.163976 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: TIME 24405.3 LOAD: AVG 0.12042 MAX 0.163976 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: ============== END OF LOAD BALANCING =============== 24405.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24405.3 PRESSURE: 9281000 -205.375 -24.8947 148.399 -24.8946 93.263 -3.85301 148.399 -3.85404 -289.036 GPRESSURE: 9281000 -185.5 -26.2829 209.676 -5.75323 180.031 -78.3191 103.336 60.4648 -302.057 PRESSAVG: 9281000 33.7147 17.3672 9.55877 17.3672 -9.19674 -2.58344 9.55878 -2.58344 -17.9801 GPRESSAVG: 9281000 33.5882 17.3282 9.06604 17.1769 -9.36606 -2.56281 9.695 -1.80163 -17.8327 TIMING: 9281000 CPU: 24403.5, 0.00261156/step Wall: 24403.5, 0.00261156/step, 0.521587 hours remaining, 210.367188 MB of memory in use. ENERGY: 9281000 630.6623 1906.8080 1825.8780 119.6167 -212812.6606 17998.4058 0.0000 0.0000 34617.0051 -155714.2847 299.6821 -190331.2898 -155623.0241 298.9678 -133.7159 -102.5086 563447.5867 2.1793 2.1298 PRESSURE: 9282000 -26.9843 -121.763 -37.7477 -121.763 -110.724 -122.384 -37.749 -122.382 193.733 GPRESSURE: 9282000 58.2662 -96.5958 -27.8775 -134.412 -69.6606 -63.8998 -33.5055 -127.045 165.661 PRESSAVG: 9282000 -6.04799 9.51195 -23.8622 9.51194 10.1146 25.053 -23.8622 25.053 9.87294 GPRESSAVG: 9282000 -5.95452 9.47067 -23.4272 9.77635 10.2144 24.9258 -23.8023 25.378 9.52577 TIMING: 9282000 CPU: 24406.1, 0.00258428/step Wall: 24406.1, 0.00258428/step, 0.51542 hours remaining, 210.968750 MB of memory in use. ENERGY: 9282000 626.5391 1888.0485 1827.8677 95.7582 -213298.6889 18370.3169 0.0000 0.0000 34705.7457 -155784.4127 300.4503 -190490.1584 -155682.2897 299.2116 18.6749 51.4223 563811.5948 4.6465 4.5952 PRESSURE: 9283000 -159.35 -134.865 59.6258 -134.864 -245.911 37.41 59.6262 37.4109 -144.915 GPRESSURE: 9283000 -123.78 -99.8402 25.6048 -138.493 -223.812 51.5649 -56.4658 25.7171 -109.131 PRESSAVG: 9283000 -43.0748 -24.6767 -1.43588 -24.6767 15.2531 23.5715 -1.43589 23.5716 16.5517 GPRESSAVG: 9283000 -43.3241 -24.7378 -1.62466 -24.3766 15.3201 23.565 -1.91285 23.2963 16.5203 TIMING: 9283000 CPU: 24408.6, 0.00257984/step Wall: 24408.6, 0.00257984/step, 0.513818 hours remaining, 210.968750 MB of memory in use. ENERGY: 9283000 610.8205 1899.9962 1834.3261 119.0257 -212665.9656 17803.1071 0.0000 0.0000 34747.6380 -155651.0520 300.8130 -190398.6899 -155547.3991 299.0046 -183.3920 -152.2409 561409.4545 -3.7567 -3.8279 PRESSURE: 9284000 319.739 -41.9812 56.9907 -41.98 201.278 -107.598 56.9916 -107.599 99.1624 GPRESSURE: 9284000 330.051 34.1706 15.0741 -78.9611 248.698 -164.17 66.5238 -9.50366 142.806 PRESSAVG: 9284000 -4.38505 3.3549 -5.64542 3.35494 -44.2999 -16.0424 -5.64543 -16.0424 46.7652 GPRESSAVG: 9284000 -4.33027 3.44618 -5.47168 2.99387 -44.2038 -15.9636 -5.79813 -15.5681 46.6082 TIMING: 9284000 CPU: 24411.2, 0.00258405/step Wall: 24411.2, 0.00258405/step, 0.51394 hours remaining, 210.968750 MB of memory in use. ENERGY: 9284000 624.1293 1931.6596 1850.0436 119.2966 -212886.1547 18409.1634 0.0000 0.0000 34416.8642 -155534.9979 297.9494 -189951.8621 -155439.5604 300.2458 206.7265 240.5184 561710.3898 -0.6399 -0.6420 LDB: ============= START OF LOAD BALANCING ============== 24415.4 LDB: ============== END OF LOAD BALANCING =============== 24415.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24415.4 LDB: ============= START OF LOAD BALANCING ============== 24415.6 LDB: Largest compute 5809 load 0.026465 is 22.0% of average load 0.120345 LDB: Average compute 0.001347 is 1.1% of average load 0.120345 LDB: TIME 24415.6 LOAD: AVG 0.120345 MAX 0.162107 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.109 MB LDB: TIME 24415.6 LOAD: AVG 0.120345 MAX 0.162107 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.18 MB LDB: TIME 24415.6 LOAD: AVG 0.120345 MAX 0.162107 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24415.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24415.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9285000 WRITING COORDINATES TO RESTART FILE AT STEP 9285000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9285000 -213.848 -140.814 -118.065 -140.814 45.7216 -128.91 -118.065 -128.91 333.267 GPRESSURE: 9285000 -183.367 -208.777 -76.8579 -49.6223 87.6547 -106.069 -154.323 -80.1298 382.719 PRESSAVG: 9285000 -29.8872 -12.7667 15.7142 -12.7668 -0.772567 4.46809 15.7142 4.46812 27.4533 GPRESSAVG: 9285000 -30.1102 -13.3227 15.233 -12.1754 -0.79363 4.29036 16.0774 4.12169 27.6271 TIMING: 9285000 CPU: 24413.8, 0.00262383/step Wall: 24413.8, 0.00262383/step, 0.521122 hours remaining, 210.828125 MB of memory in use. ENERGY: 9285000 676.1526 1853.7693 1832.0612 109.7975 -212823.5444 18196.6805 0.0000 0.0000 34726.7221 -155428.3611 300.6319 -190155.0832 -155328.3360 299.8764 55.0469 95.6690 560813.2828 -1.0688 -1.0923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9285000 WRITING VELOCITIES TO RESTART FILE AT STEP 9285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9286000 148.931 46.4986 -5.06291 46.4993 -33.9597 4.03592 -5.06383 4.0331 -217.792 GPRESSURE: 9286000 184.849 79.6749 39.6757 87.7053 10.0548 -35.2362 -5.03304 74.965 -209.86 PRESSAVG: 9286000 -11.1338 -3.01684 -17.1634 -3.01686 8.50239 16.39 -17.1634 16.3899 -4.60247 GPRESSAVG: 9286000 -11.268 -2.55646 -16.6944 -3.2593 8.50442 16.7737 -17.8799 16.5852 -4.5334 TIMING: 9286000 CPU: 24416.4, 0.00259425/step Wall: 24416.4, 0.00259425/step, 0.514526 hours remaining, 210.828125 MB of memory in use. ENERGY: 9286000 627.5097 1945.1442 1836.8684 99.4108 -213022.0496 18116.5496 0.0000 0.0000 34608.7365 -155787.8304 299.6105 -190396.5669 -155691.6685 299.6926 -34.2735 -4.9854 561221.7533 -2.4113 -2.4323 PRESSURE: 9287000 0.223677 63.049 -22.6321 63.05 -241.669 40.2577 -22.6316 40.256 -128.374 GPRESSURE: 9287000 -41.6613 31.7689 -53.9124 91.4358 -187.711 104.715 11.0052 -2.09903 -52.4039 PRESSAVG: 9287000 16.1433 28.079 -1.16465 28.079 0.139983 16.6479 -1.16463 16.6479 3.58027 GPRESSAVG: 9287000 16.1579 27.9722 -1.48202 28.1417 0.211563 16.4519 -0.81375 16.65 3.53757 TIMING: 9287000 CPU: 24419, 0.00257736/step Wall: 24419, 0.00257736/step, 0.51046 hours remaining, 210.968750 MB of memory in use. ENERGY: 9287000 677.9755 1908.1891 1836.7698 107.2974 -213018.0556 18080.0770 0.0000 0.0000 34759.3551 -155648.3917 300.9144 -190407.7468 -155551.3318 299.1000 -123.2730 -93.9255 561275.5103 6.6212 6.6357 PRESSURE: 9288000 82.6657 4.93577 -50.4731 4.93441 93.0924 -194.409 -50.4725 -194.408 -2.6024 GPRESSURE: 9288000 126.744 79.3797 -28.3816 -80.8467 134.886 -162.958 -61.9453 -192.925 -0.943509 PRESSAVG: 9288000 9.49627 13.982 5.72206 13.982 -13.2469 2.90312 5.72204 2.90311 22.48 GPRESSAVG: 9288000 9.80084 14.2957 5.58046 13.6246 -13.2015 2.78135 6.28038 2.97173 22.2024 TIMING: 9288000 CPU: 24421.6, 0.00257661/step Wall: 24421.6, 0.00257661/step, 0.509596 hours remaining, 210.968750 MB of memory in use. ENERGY: 9288000 634.8305 1896.6661 1815.4948 110.9663 -213469.2018 18436.6494 0.0000 0.0000 34665.7373 -155908.8574 300.1040 -190574.5947 -155811.2419 298.8773 57.7185 86.8953 562459.0225 6.2431 6.2673 LDB: ============= START OF LOAD BALANCING ============== 24425.7 LDB: ============== END OF LOAD BALANCING =============== 24425.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24425.7 LDB: ============= START OF LOAD BALANCING ============== 24426 LDB: Largest compute 5797 load 0.026022 is 21.6% of average load 0.120277 LDB: Average compute 0.001359 is 1.1% of average load 0.120277 LDB: TIME 24426 LOAD: AVG 0.120277 MAX 0.166235 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 24426 LOAD: AVG 0.120277 MAX 0.166235 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: TIME 24426 LOAD: AVG 0.120277 MAX 0.166235 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: ============== END OF LOAD BALANCING =============== 24426 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24426 PRESSURE: 9289000 4.23918 17.1918 -99.4502 17.1924 -171.843 -178.094 -99.4509 -178.094 -85.6488 GPRESSURE: 9289000 70.5021 -15.042 -119.784 17.8751 -125.779 -148.214 -56.8567 -228.142 -94.6167 PRESSAVG: 9289000 21.2577 -35.2986 6.75352 -35.2986 -13.7503 19.9742 6.75352 19.9743 -20.2756 GPRESSAVG: 9289000 21.1653 -35.5684 7.17565 -35.299 -13.4979 20.2018 6.11407 19.9358 -20.4517 TIMING: 9289000 CPU: 24424.2, 0.00259466/step Wall: 24424.2, 0.00259466/step, 0.512446 hours remaining, 210.722656 MB of memory in use. ENERGY: 9289000 661.5370 1899.1278 1829.5664 115.6927 -212831.4586 17966.1220 0.0000 0.0000 34728.3005 -155631.1122 300.6456 -190359.4127 -155533.4574 298.9318 -84.4175 -49.9644 561085.7502 -4.2561 -4.2615 PRESSURE: 9290000 47.1483 215.517 50.1616 215.518 121.843 6.70964 50.1617 6.70883 -127.807 GPRESSURE: 9290000 103.079 213.55 85.7711 234.353 164.962 2.77026 -44.4269 17.7325 -125.26 PRESSAVG: 9290000 35.9553 -2.01869 15.1386 -2.0187 12.1422 -7.88908 15.1386 -7.88903 -40.8926 GPRESSAVG: 9290000 36.0834 -1.57969 15.1659 -2.02718 11.8474 -8.11477 14.7016 -7.56605 -40.6001 TIMING: 9290000 CPU: 24426.8, 0.00258537/step Wall: 24426.8, 0.00258537/step, 0.509892 hours remaining, 210.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9290000 655.1137 1923.3085 1842.0806 110.4791 -213047.8356 18173.3464 0.0000 0.0000 34800.0615 -155543.4459 301.2668 -190343.5074 -155446.1878 299.5878 13.7280 47.5938 562003.9559 2.4016 2.4436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9290000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9290000 WRITING COORDINATES TO RESTART FILE AT STEP 9290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9291000 -286.242 96.8785 65.7366 96.8783 35.7374 -70.2258 65.7364 -70.2266 105.498 GPRESSURE: 9291000 -213.713 25.0589 106.243 42.8363 42.4307 -44.3895 87.4189 -64.7706 123.509 PRESSAVG: 9291000 12.3658 5.01452 20.9436 5.01452 -4.46924 -4.55938 20.9437 -4.55942 -14.0167 GPRESSAVG: 9291000 12.568 5.19445 20.9333 4.65609 -4.43409 -4.26909 21.1979 -4.38825 -14.1767 TIMING: 9291000 CPU: 24429.4, 0.00259809/step Wall: 24429.4, 0.00259809/step, 0.511679 hours remaining, 210.921875 MB of memory in use. ENERGY: 9291000 622.1347 1892.1130 1846.2502 107.6546 -212945.8141 18030.5699 0.0000 0.0000 34799.2902 -155647.8014 301.2601 -190447.0917 -155548.3237 299.8198 -48.3356 -15.9244 561211.6736 -2.0400 -2.0142 PRESSURE: 9292000 20.5361 -33.3446 19.1394 -33.3431 51.4283 -151.97 19.1401 -151.971 -23.2555 GPRESSURE: 9292000 63.6246 -47.5507 38.6476 -45.04 94.3556 -104.697 33.5579 -160.538 -18.0211 PRESSAVG: 9292000 -24.5931 11.0277 8.25643 11.0277 56.9205 -20.5089 8.25639 -20.5088 -12.4848 GPRESSAVG: 9292000 -24.9355 10.6753 8.30575 11.4169 56.8972 -20.6092 8.17361 -20.6683 -12.248 TIMING: 9292000 CPU: 24431.9, 0.00257788/step Wall: 24431.9, 0.00257788/step, 0.506982 hours remaining, 210.921875 MB of memory in use. ENERGY: 9292000 620.1369 1892.0110 1860.4362 103.5784 -213120.3410 18272.7656 0.0000 0.0000 35018.2696 -155353.1433 303.1559 -190371.4129 -155262.8328 300.3113 16.2363 46.6530 563089.1487 6.6142 6.5712 LDB: ============= START OF LOAD BALANCING ============== 24436.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24436.1 LDB: =============== DONE WITH MIGRATION ================ 24436.1 LDB: ============= START OF LOAD BALANCING ============== 24436.3 LDB: Largest compute 5797 load 0.024115 is 20.0% of average load 0.120420 LDB: Average compute 0.001358 is 1.1% of average load 0.120420 LDB: TIME 24436.3 LOAD: AVG 0.12042 MAX 0.17008 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 24436.3 LOAD: AVG 0.12042 MAX 0.17008 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: TIME 24436.3 LOAD: AVG 0.12042 MAX 0.17008 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: ============== END OF LOAD BALANCING =============== 24436.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24436.4 PRESSURE: 9293000 54.0582 -36.5062 -166.781 -36.5065 -153.939 -56.5013 -166.781 -56.4997 -357.813 GPRESSURE: 9293000 29.7547 32.8178 -111.621 13.8849 -79.702 57.4351 -128.345 -119.699 -307.46 PRESSAVG: 9293000 -11.8591 -14.9715 -2.53282 -14.9714 17.0313 -7.54833 -2.53279 -7.54829 17.1777 GPRESSAVG: 9293000 -12.2274 -14.9595 -3.12606 -15.0434 16.8932 -7.45819 -2.30935 -7.59348 17.4267 TIMING: 9293000 CPU: 24434.5, 0.00259002/step Wall: 24434.5, 0.00259002/step, 0.508652 hours remaining, 211.808594 MB of memory in use. ENERGY: 9293000 674.3561 1943.1436 1812.7731 99.5608 -212955.3290 18126.5229 0.0000 0.0000 34581.2473 -155717.7252 299.3725 -190298.9725 -155623.2127 300.2977 -152.5645 -119.1358 563556.8255 7.4500 7.3642 PRESSURE: 9294000 -26.2715 73.3626 22.3754 73.3634 -4.63948 -45.7478 22.376 -45.7487 -21.2217 GPRESSURE: 9294000 24.3835 127.22 -3.72611 101.923 36.7541 -23.3578 46.7959 -58.2408 -15.8121 PRESSAVG: 9294000 -2.21429 -24.407 -26.3895 -24.407 -43.5302 -19.2362 -26.3895 -19.2363 58.1437 GPRESSAVG: 9294000 -1.89841 -24.4593 -26.6143 -24.15 -43.544 -18.825 -26.118 -19.6506 57.7925 TIMING: 9294000 CPU: 24437.1, 0.00258043/step Wall: 24437.1, 0.00258043/step, 0.506051 hours remaining, 211.808594 MB of memory in use. ENERGY: 9294000 668.5879 1899.4749 1833.8174 109.3483 -213246.5785 18376.7357 0.0000 0.0000 34732.9409 -155625.6734 300.6857 -190358.6143 -155529.2613 299.4591 -17.3776 15.1085 561750.0390 4.1331 4.1167 PRESSURE: 9295000 -130.447 40.6995 103.841 40.6987 93.5665 9.25791 103.841 9.258 105.112 GPRESSURE: 9295000 -106.78 7.24472 160.983 15.5392 157.712 1.08531 -3.40445 5.52592 109.04 PRESSAVG: 9295000 -1.50416 -21.677 11.5037 -21.677 1.98547 -7.51923 11.5037 -7.5192 25.6119 GPRESSAVG: 9295000 -1.69063 -21.3552 12.0889 -22.2674 2.05918 -7.90334 11.1058 -6.75384 25.8142 TIMING: 9295000 CPU: 24439.7, 0.00258365/step Wall: 24439.7, 0.00258365/step, 0.505964 hours remaining, 211.808594 MB of memory in use. ENERGY: 9295000 628.3298 1905.1643 1788.8018 105.9131 -212673.5454 18265.1333 0.0000 0.0000 34500.3315 -155479.8716 298.6720 -189980.2031 -155397.0870 299.8314 22.7439 53.3240 563676.4216 8.6978 8.7276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9295000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9295000 WRITING COORDINATES TO RESTART FILE AT STEP 9295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9296000 239.847 -172.181 122.313 -172.181 141.088 -97.7147 122.313 -97.7155 -119.769 GPRESSURE: 9296000 298.083 -144.342 213.347 -149.786 172.565 -51.6093 65.3292 -98.1044 -101.76 PRESSAVG: 9296000 -33.936 0.194784 -16.2637 0.194805 9.72023 -27.1458 -16.2637 -27.1458 36.7473 GPRESSAVG: 9296000 -33.6764 -0.0577895 -16.5774 0.421922 9.62024 -26.452 -16.1384 -27.4392 36.6627 TIMING: 9296000 CPU: 24442.4, 0.00267273/step Wall: 24442.4, 0.00267273/step, 0.522668 hours remaining, 211.808594 MB of memory in use. ENERGY: 9296000 659.9553 1901.2196 1852.3355 108.0264 -212962.8499 18256.3274 0.0000 0.0000 34546.6048 -155638.3810 299.0726 -190184.9858 -155546.6040 299.5887 87.0554 122.9626 561558.5424 4.1772 4.2022 LDB: ============= START OF LOAD BALANCING ============== 24446.5 LDB: ============== END OF LOAD BALANCING =============== 24446.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24446.5 LDB: ============= START OF LOAD BALANCING ============== 24446.8 LDB: Largest compute 5797 load 0.023930 is 19.9% of average load 0.120338 LDB: Average compute 0.001356 is 1.1% of average load 0.120338 LDB: TIME 24446.8 LOAD: AVG 0.120338 MAX 0.165009 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 24446.8 LOAD: AVG 0.120338 MAX 0.165009 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 24446.8 LOAD: AVG 0.120338 MAX 0.165009 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24446.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24446.8 PRESSURE: 9297000 -90.2648 -62.8597 2.9472 -62.8603 -332.708 115.039 2.94582 115.039 5.76759 GPRESSURE: 9297000 -49.1231 -42.7478 1.00561 -61.7129 -289.662 209.815 -9.20802 97.608 26.2163 PRESSAVG: 9297000 -27.8237 -18.9789 -11.0716 -18.9789 2.9156 19.7948 -11.0716 19.7948 14.6903 GPRESSAVG: 9297000 -27.739 -19.0284 -11.2032 -18.7158 3.04211 19.3532 -11.2584 19.4496 14.6985 TIMING: 9297000 CPU: 24445, 0.00258878/step Wall: 24445, 0.00258878/step, 0.505532 hours remaining, 212.480469 MB of memory in use. ENERGY: 9297000 645.2536 1915.3188 1827.9198 117.3022 -212540.0464 17988.2728 0.0000 0.0000 34443.0709 -155602.9082 298.1763 -190045.9791 -155509.2692 299.7662 -139.0684 -104.1897 564000.3690 -3.4059 -3.3328 PRESSURE: 9298000 -64.4178 3.26456 22.3662 3.2652 171.785 -110.438 22.3655 -110.438 -18.7663 GPRESSURE: 9298000 -61.6148 48.8032 35.1432 -34.3964 254.445 -50.7529 26.4044 -158.78 -9.96774 PRESSAVG: 9298000 -28.6623 -3.8891 -13.2255 -3.8891 18.5317 -9.35668 -13.2255 -9.3567 15.2467 GPRESSAVG: 9298000 -29.0124 -3.83297 -12.7611 -4.25352 18.8201 -9.84471 -12.7922 -8.89786 15.431 TIMING: 9298000 CPU: 24447.5, 0.00258047/step Wall: 24447.5, 0.00258047/step, 0.503192 hours remaining, 212.480469 MB of memory in use. ENERGY: 9298000 633.4925 1889.1822 1860.7178 117.1890 -213148.7377 18157.5061 0.0000 0.0000 34671.4533 -155819.1969 300.1534 -190490.6501 -155720.4699 299.4110 29.5336 60.9542 561049.9378 1.7054 1.7462 PRESSURE: 9299000 -303.203 137.529 -299.426 137.529 -198.34 -19.8632 -299.426 -19.8632 33.2133 GPRESSURE: 9299000 -233.531 23.6931 -296.096 214.776 -170.602 -40.096 -236.254 -41.7861 31.8335 PRESSAVG: 9299000 14.5856 4.6852 3.31315 4.68523 17.8852 12.3164 3.31318 12.3164 -6.30901 GPRESSAVG: 9299000 14.7388 4.77608 3.25602 4.68771 17.8966 12.1878 3.2839 12.4495 -6.50374 TIMING: 9299000 CPU: 24450.1, 0.00258186/step Wall: 24450.1, 0.00258186/step, 0.502746 hours remaining, 212.480469 MB of memory in use. ENERGY: 9299000 632.4995 1967.0919 1838.5953 123.8688 -212986.6678 18003.0573 0.0000 0.0000 34632.5086 -155789.0462 299.8163 -190421.5549 -155691.3689 299.2803 -156.1100 -124.1001 562876.0538 8.7206 8.7106 PRESSURE: 9300000 165.467 116.137 133.794 116.137 -136.762 -154.273 133.795 -154.271 50.4761 GPRESSURE: 9300000 165.758 180 155.425 94.8097 -49.1682 -108.521 146.454 -204.506 62.2567 PRESSAVG: 9300000 24.5483 -1.01585 -1.66637 -1.01582 38.6172 -28.1915 -1.66636 -28.1915 -46.218 GPRESSAVG: 9300000 24.5118 -1.33108 -1.55225 -1.30834 38.407 -27.9503 -1.84594 -28.3516 -46.037 TIMING: 9300000 CPU: 24452.7, 0.00258107/step Wall: 24452.7, 0.00258107/step, 0.501875 hours remaining, 212.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9300000 634.6650 1875.4894 1814.1024 122.2602 -212931.5135 18156.9055 0.0000 0.0000 34473.9300 -155854.1609 298.4435 -190328.0909 -155758.5015 299.4206 26.3938 59.6153 560674.5472 5.6491 5.6273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9300000 WRITING COORDINATES TO RESTART FILE AT STEP 9300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24456.9 LDB: ============== END OF LOAD BALANCING =============== 24456.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24456.9 LDB: ============= START OF LOAD BALANCING ============== 24457.2 LDB: Largest compute 5797 load 0.024548 is 20.4% of average load 0.120357 LDB: Average compute 0.001360 is 1.1% of average load 0.120357 LDB: TIME 24457.2 LOAD: AVG 0.120357 MAX 0.166652 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24457.2 LOAD: AVG 0.120357 MAX 0.166652 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 24457.2 LOAD: AVG 0.120357 MAX 0.166652 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 24457.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24457.2 PRESSURE: 9301000 241.798 84.9394 -121.953 84.9408 47.6114 -11.2562 -121.954 -11.2553 7.6586 GPRESSURE: 9301000 267.922 57.5728 -159.517 81.3669 84.9562 51.0909 -47.7219 -50.8753 31.0834 PRESSAVG: 9301000 14.7756 18.5247 -7.48504 18.5247 15.0912 6.37686 -7.48504 6.37684 -13.1793 GPRESSAVG: 9301000 15.1549 18.2592 -7.32855 18.8045 15.2064 6.45775 -7.65597 5.97722 -13.463 TIMING: 9301000 CPU: 24455.4, 0.00265444/step Wall: 24455.4, 0.00265444/step, 0.515403 hours remaining, 211.023438 MB of memory in use. ENERGY: 9301000 619.9815 1881.1865 1839.2544 114.4505 -212982.1698 18323.5694 0.0000 0.0000 34616.3596 -155587.3679 299.6765 -190203.7275 -155495.5752 298.7143 99.0227 127.9872 563094.6262 5.5625 5.6328 PRESSURE: 9302000 -27.2329 12.7965 4.58362 12.7973 57.8924 51.619 4.58299 51.6178 -116.82 GPRESSURE: 9302000 -7.82081 22.5566 -7.12158 -64.6298 84.4036 89.163 31.3485 13.35 -62.4287 PRESSAVG: 9302000 -9.42786 9.45771 -10.9889 9.45771 -15.8889 -3.01358 -10.9888 -3.01361 16.7902 GPRESSAVG: 9302000 -9.77835 9.89197 -11.1387 9.01105 -16.089 -3.4257 -11.0959 -2.57775 17.2989 TIMING: 9302000 CPU: 24457.9, 0.00258227/step Wall: 24457.9, 0.00258227/step, 0.500674 hours remaining, 211.093750 MB of memory in use. ENERGY: 9302000 654.9968 1895.6511 1832.6277 104.1098 -213105.0844 18267.0168 0.0000 0.0000 34657.2273 -155693.4550 300.0303 -190350.6823 -155600.0115 299.0635 -28.7202 4.7180 563963.6995 -2.8422 -2.8561 PRESSURE: 9303000 -55.6567 -98.181 -70.0574 -98.1807 68.4693 -100.215 -70.0567 -100.215 -179.271 GPRESSURE: 9303000 -19.9541 -117.249 -165.345 -56.7658 101.087 -176.905 -0.70682 -86.6894 -152.178 PRESSAVG: 9303000 -13.5258 -31.6327 -11.7692 -31.6328 12.3792 -35.7902 -11.7692 -35.7902 -2.50737 GPRESSAVG: 9303000 -13.2324 -31.9261 -11.5272 -31.5383 12.4299 -36.0537 -12.0669 -35.6712 -2.89538 TIMING: 9303000 CPU: 24460.5, 0.00258562/step Wall: 24460.5, 0.00258562/step, 0.500605 hours remaining, 211.093750 MB of memory in use. ENERGY: 9303000 633.5582 1907.0282 1845.7485 104.8190 -212728.9441 18027.2689 0.0000 0.0000 34575.7732 -155634.7481 299.3251 -190210.5213 -155536.5758 299.5544 -55.4861 -23.6814 561577.9376 -1.2180 -1.2326 PRESSURE: 9304000 -138.203 78.5429 -111.292 78.5437 42.2148 14.7672 -111.291 14.7671 55.8523 GPRESSURE: 9304000 -29.381 21.2392 -120.12 92.029 41.9103 50.9097 -145.812 -19.055 48.9289 PRESSAVG: 9304000 -8.31824 12.9372 25.2566 12.9372 2.25251 -30.2801 25.2566 -30.2801 11.939 GPRESSAVG: 9304000 -8.50263 13.1943 25.1584 12.6482 2.19023 -29.8478 25.9292 -30.2544 12.2074 TIMING: 9304000 CPU: 24463.1, 0.00257901/step Wall: 24463.1, 0.00257901/step, 0.498609 hours remaining, 211.093750 MB of memory in use. ENERGY: 9304000 637.7089 1876.2494 1835.6820 100.0510 -212663.9762 17959.9081 0.0000 0.0000 34793.7108 -155460.6661 301.2118 -190254.3769 -155366.1197 299.7909 -13.3788 20.4861 562816.1403 1.9578 1.9650 LDB: ============= START OF LOAD BALANCING ============== 24467.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24467.2 LDB: =============== DONE WITH MIGRATION ================ 24467.2 LDB: ============= START OF LOAD BALANCING ============== 24467.5 LDB: Largest compute 5797 load 0.024065 is 20.0% of average load 0.120370 LDB: Average compute 0.001364 is 1.1% of average load 0.120370 LDB: TIME 24467.5 LOAD: AVG 0.12037 MAX 0.168208 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.105 MB LDB: TIME 24467.5 LOAD: AVG 0.12037 MAX 0.168208 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: TIME 24467.5 LOAD: AVG 0.12037 MAX 0.168208 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24467.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24467.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9305000 WRITING COORDINATES TO RESTART FILE AT STEP 9305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9305000 51.4921 68.9229 181.336 68.9244 -1.99631 -41.6854 181.336 -41.6854 108.268 GPRESSURE: 9305000 123.137 100.454 206.81 24.2773 36.8999 52.2076 127.507 -100.492 89.2554 PRESSAVG: 9305000 22.9548 23.4485 -7.75109 23.4485 -7.35334 -32.2078 -7.75109 -32.2079 -15.1672 GPRESSAVG: 9305000 23.2001 23.5318 -7.39333 23.319 -7.47861 -32.0741 -8.16683 -32.2063 -15.0484 TIMING: 9305000 CPU: 24465.8, 0.0026808/step Wall: 24465.8, 0.0026808/step, 0.517543 hours remaining, 211.277344 MB of memory in use. ENERGY: 9305000 639.2883 1865.2587 1819.1906 116.7005 -213062.8655 18281.7350 0.0000 0.0000 34573.4243 -155767.2679 299.3048 -190340.6922 -155672.8532 299.4734 52.5880 83.0974 561116.2612 0.1448 0.2244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9305000 PRESSURE: 9306000 -103.4 92.3027 -116.385 92.3022 -166.977 -105.473 -116.384 -105.472 109.198 GPRESSURE: 9306000 -109.031 79.2314 -159.028 153.163 -95.9295 -151.763 -111.127 -156.469 144.463 PRESSAVG: 9306000 6.90703 15.6416 3.59578 15.6416 4.76729 -11.7191 3.59576 -11.7191 -12.7167 GPRESSAVG: 9306000 6.8389 16.2012 3.65314 15.8048 5.15653 -12.1536 3.46646 -12.0002 -12.8205 TIMING: 9306000 CPU: 24468.4, 0.00258273/step Wall: 24468.4, 0.00258273/step, 0.497892 hours remaining, 211.605469 MB of memory in use. ENERGY: 9306000 638.6854 1907.7531 1841.1571 123.7041 -213303.7838 18166.8807 0.0000 0.0000 34455.4021 -156170.2013 298.2831 -190625.6034 -156067.4189 299.0577 -53.7264 -20.1657 562890.1190 -0.3475 -0.2750 PRESSURE: 9307000 188.884 -177.09 23.5802 -177.089 -29.6598 -83.9967 23.5803 -83.9963 479.763 GPRESSURE: 9307000 204.678 -224.657 -2.23195 -101.125 23.3328 -42.5383 1.93256 -14.3656 505.606 PRESSAVG: 9307000 -6.60149 42.5593 -24.4188 42.5593 -35.4999 34.6497 -24.4188 34.6497 34.968 GPRESSAVG: 9307000 -6.53803 41.9453 -24.4598 42.6853 -35.6157 34.9561 -24.3102 34.929 35.0444 TIMING: 9307000 CPU: 24470.9, 0.00257292/step Wall: 24470.9, 0.00257292/step, 0.495287 hours remaining, 211.605469 MB of memory in use. ENERGY: 9307000 649.0518 1895.3088 1842.2236 102.3890 -213922.5185 18577.0989 0.0000 0.0000 34476.3644 -156380.0822 298.4645 -190856.4465 -156289.7336 297.6359 212.9958 244.5388 561146.9282 -2.3778 -2.3698 PRESSURE: 9308000 52.9672 -59.4685 -248.419 -59.4691 -125.157 121.423 -248.419 121.423 6.68331 GPRESSURE: 9308000 100.748 -51.5039 -274.063 -23.7911 -89.1272 94.4023 -176.029 125.78 31.1437 PRESSAVG: 9308000 -29.1641 -0.776543 10.5692 -0.776562 20.1137 13.9506 10.5692 13.9506 13.4229 GPRESSAVG: 9308000 -28.9501 -0.357152 10.3687 -0.86663 20.23 13.9892 11.1591 14.1722 13.3825 TIMING: 9308000 CPU: 24473.5, 0.00257112/step Wall: 24473.5, 0.00257112/step, 0.494226 hours remaining, 211.605469 MB of memory in use. ENERGY: 9308000 628.5091 1896.9879 1839.6082 108.2471 -213398.4462 18173.0862 0.0000 0.0000 34550.2317 -156201.7760 299.1040 -190752.0077 -156098.9395 298.2758 -21.8355 14.2547 560329.0210 1.4575 1.5541 LDB: ============= START OF LOAD BALANCING ============== 24477.7 LDB: ============== END OF LOAD BALANCING =============== 24477.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24477.7 LDB: ============= START OF LOAD BALANCING ============== 24477.9 LDB: Largest compute 5797 load 0.024507 is 20.4% of average load 0.120420 LDB: Average compute 0.001353 is 1.1% of average load 0.120420 LDB: TIME 24477.9 LOAD: AVG 0.12042 MAX 0.164132 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 24477.9 LOAD: AVG 0.12042 MAX 0.164132 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: TIME 24477.9 LOAD: AVG 0.12042 MAX 0.164132 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: ============== END OF LOAD BALANCING =============== 24477.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24477.9 PRESSURE: 9309000 -276.938 -199.421 -12.9608 -199.422 -98.2781 -15.3733 -12.9607 -15.3739 -155.788 GPRESSURE: 9309000 -303.863 -210.162 -41.3527 -190.144 -35.1097 -56.5419 79.353 50.9084 -104.259 PRESSAVG: 9309000 -11.5706 -28.6926 -18.2983 -28.6925 18.6346 -8.67659 -18.2983 -8.67663 -2.73779 GPRESSAVG: 9309000 -11.7491 -29.2093 -18.2595 -28.5816 18.583 -8.55408 -18.5033 -8.43686 -2.44426 TIMING: 9309000 CPU: 24476.1, 0.00259506/step Wall: 24476.1, 0.00259506/step, 0.498107 hours remaining, 211.734375 MB of memory in use. ENERGY: 9309000 631.4314 1883.7368 1814.4986 103.0222 -213034.3560 17919.9484 0.0000 0.0000 34428.1594 -156253.5593 298.0472 -190681.7187 -156160.7987 297.8357 -177.0013 -147.7439 560826.7041 1.4421 1.4632 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9310000 WRITING COORDINATES TO RESTART FILE AT STEP 9310000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9310000 -212.012 135.997 -147.293 135.997 -15.1408 57.297 -147.293 57.2969 -130.049 GPRESSURE: 9310000 -178.619 90.0432 -124.043 210.331 28.1409 10.8057 -216.525 132.558 -108.712 PRESSAVG: 9310000 11.1622 20.4177 -35.5066 20.4177 22.6494 22.6289 -35.5066 22.6289 -42.805 GPRESSAVG: 9310000 11.1012 20.7313 -35.2921 20.4148 22.4447 22.7778 -35.4635 22.3675 -42.6245 TIMING: 9310000 CPU: 24479, 0.00287385/step Wall: 24479, 0.00287385/step, 0.550822 hours remaining, 211.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9310000 703.4363 1852.7057 1849.5697 106.0330 -213490.1321 18227.5509 0.0000 0.0000 34515.0966 -156235.7399 298.7998 -190750.8365 -156138.7653 297.8369 -119.0674 -86.3967 562387.4474 -2.9978 -3.0262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9310000 WRITING VELOCITIES TO RESTART FILE AT STEP 9310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9311000 -349.011 64.5871 -20.3169 64.5867 -245.003 88.8544 -20.3168 88.8535 -320.654 GPRESSURE: 9311000 -323.827 92.6272 -62.4169 95.887 -189.027 99.0918 47.0467 17.6774 -317.471 PRESSAVG: 9311000 0.226838 14.6035 -29.3703 14.6035 10.4426 -8.72069 -29.3702 -8.72067 -0.0992817 GPRESSAVG: 9311000 0.395659 14.3033 -29.9761 14.6886 10.3578 -8.59013 -28.7701 -8.76064 -0.163377 TIMING: 9311000 CPU: 24481.6, 0.00258194/step Wall: 24481.6, 0.00258194/step, 0.494156 hours remaining, 211.859375 MB of memory in use. ENERGY: 9311000 664.5411 1874.9588 1859.7269 99.6769 -213064.2953 17782.0641 0.0000 0.0000 34590.4113 -156192.9162 299.4518 -190783.3275 -156093.6062 297.6319 -304.8892 -276.7747 562415.8530 3.5234 3.5300 PRESSURE: 9312000 -187.863 130.58 -49.3854 130.579 -145.5 -1.09783 -49.3852 -1.09775 -220.517 GPRESSURE: 9312000 -143.901 111.794 -157.683 87.6897 -77.5494 -41.0166 -0.791767 40.0514 -252.409 PRESSAVG: 9312000 7.83714 38.1954 14.0796 38.1954 14.751 14.5721 14.0796 14.5721 -15.2185 GPRESSAVG: 9312000 7.68225 37.931 14.0855 37.8302 14.6793 14.0174 13.7833 14.7336 -15.0822 TIMING: 9312000 CPU: 24484.1, 0.00257905/step Wall: 24484.1, 0.00257905/step, 0.492885 hours remaining, 211.859375 MB of memory in use. ENERGY: 9312000 637.1409 1908.5638 1846.0547 108.9546 -213054.6982 17969.8743 0.0000 0.0000 34341.0417 -156243.0682 297.2930 -190584.1099 -156148.1537 297.7925 -184.6267 -157.9532 561359.9087 2.4565 2.4264 LDB: ============= START OF LOAD BALANCING ============== 24488.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24488.3 LDB: =============== DONE WITH MIGRATION ================ 24488.3 LDB: ============= START OF LOAD BALANCING ============== 24488.5 LDB: Largest compute 5797 load 0.026299 is 21.8% of average load 0.120428 LDB: Average compute 0.001366 is 1.1% of average load 0.120428 LDB: TIME 24488.5 LOAD: AVG 0.120428 MAX 0.16547 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.715 MB LDB: TIME 24488.5 LOAD: AVG 0.120428 MAX 0.16547 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.738 MB LDB: TIME 24488.5 LOAD: AVG 0.120428 MAX 0.16547 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24488.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24488.6 PRESSURE: 9313000 -129.456 1.39908 176.741 1.39756 197.315 -52.0714 176.741 -52.0704 -155.295 GPRESSURE: 9313000 -74.1586 -9.52689 186.563 68.9873 201.978 -73.5212 194.4 -48.3528 -114.506 PRESSAVG: 9313000 -27.1345 9.59687 -14.6757 9.59687 27.2505 -22.4124 -14.6758 -22.4125 -14.6809 GPRESSAVG: 9313000 -26.8634 9.71923 -14.2745 10.0816 27.4109 -21.9012 -14.9868 -23.0261 -14.9406 TIMING: 9313000 CPU: 24486.7, 0.0025964/step Wall: 24486.7, 0.0025964/step, 0.49548 hours remaining, 211.082031 MB of memory in use. ENERGY: 9313000 633.2404 1928.3875 1839.1603 102.4303 -213353.2750 18323.4101 0.0000 0.0000 34355.9573 -156170.6891 297.4222 -190526.6464 -156072.5205 297.7539 -29.1455 4.4379 561539.8760 -4.8550 -4.7977 PRESSURE: 9314000 15.6349 -99.4905 30.1454 -99.4912 -66.7886 143.201 30.1448 143.201 195.908 GPRESSURE: 9314000 76.8513 -111.774 -37.3086 -109.751 -44.441 141.211 12.444 72.5504 207.244 PRESSAVG: 9314000 -4.04141 18.7459 -20.1019 18.7459 7.43224 10.5904 -20.1018 10.5904 8.37532 GPRESSAVG: 9314000 -3.85793 18.9045 -19.8769 18.5476 7.22015 10.4748 -19.8426 10.8161 8.42095 TIMING: 9314000 CPU: 24489.3, 0.00258506/step Wall: 24489.3, 0.00258506/step, 0.492597 hours remaining, 211.082031 MB of memory in use. ENERGY: 9314000 625.9602 1867.2912 1860.7693 99.7671 -213075.0438 18248.5813 0.0000 0.0000 34383.1394 -155989.5352 297.6575 -190372.6746 -155897.7884 298.0558 48.2513 79.8849 560934.4025 3.9221 3.9277 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9315000 WRITING COORDINATES TO RESTART FILE AT STEP 9315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9315000 408.775 -44.8106 54.8021 -44.8091 131.093 -89.1393 54.803 -89.1391 139.145 GPRESSURE: 9315000 413.385 -62.3818 49.8826 57.6898 185.806 -112.052 54.3427 -160.182 184.838 PRESSAVG: 9315000 16.9905 3.76658 -16.3337 3.76658 12.0799 0.989194 -16.3337 0.989179 -9.94053 GPRESSAVG: 9315000 16.4406 3.97352 -16.3483 4.14916 12.3985 1.11425 -16.4528 1.01904 -10.0055 TIMING: 9315000 CPU: 24491.9, 0.00261082/step Wall: 24491.9, 0.00261082/step, 0.496781 hours remaining, 211.152344 MB of memory in use. ENERGY: 9315000 611.3729 1851.6007 1825.6644 96.5798 -213497.9259 18630.4783 0.0000 0.0000 34601.7475 -155880.4822 299.5500 -190482.2297 -155782.9936 298.5370 226.3377 261.3430 561015.4596 6.3766 6.2779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9315000 WRITING VELOCITIES TO RESTART FILE AT STEP 9315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9316000 55.4835 -68.5909 38.9158 -68.5915 -51.711 -53.691 38.9156 -53.692 -360.141 GPRESSURE: 9316000 109.074 -126.176 22.0771 -83.7154 -11.3323 -62.7064 63.3341 -25.3378 -348.931 PRESSAVG: 9316000 40.5039 -1.25389 -10.6658 -1.25389 4.06102 -7.67597 -10.6658 -7.67595 -13.1699 GPRESSAVG: 9316000 40.4498 -1.38606 -10.8019 -1.6041 3.97766 -7.90464 -10.6026 -7.42996 -13.289 TIMING: 9316000 CPU: 24494.5, 0.00259173/step Wall: 24494.5, 0.00259173/step, 0.492429 hours remaining, 211.152344 MB of memory in use. ENERGY: 9316000 609.1996 1852.4147 1862.4672 104.7989 -213115.8256 18040.8108 0.0000 0.0000 34672.5736 -155973.5607 300.1631 -190646.1343 -155872.7566 298.5569 -118.7896 -83.7298 560726.7768 10.4650 10.3795 LDB: ============= START OF LOAD BALANCING ============== 24498.7 LDB: ============== END OF LOAD BALANCING =============== 24498.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24498.7 LDB: ============= START OF LOAD BALANCING ============== 24498.9 LDB: Largest compute 5797 load 0.025311 is 21.0% of average load 0.120348 LDB: Average compute 0.001364 is 1.1% of average load 0.120348 LDB: TIME 24498.9 LOAD: AVG 0.120348 MAX 0.166173 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.973 MB LDB: TIME 24498.9 LOAD: AVG 0.120348 MAX 0.166173 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: TIME 24498.9 LOAD: AVG 0.120348 MAX 0.166173 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: ============== END OF LOAD BALANCING =============== 24498.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24498.9 PRESSURE: 9317000 -62.095 -215.611 -16.7375 -215.61 46.8203 151.456 -16.7375 151.455 -137.511 GPRESSURE: 9317000 -51.9002 -80.6987 30.8743 -270.08 31.5221 167.615 -0.326089 155.579 -37.0751 PRESSAVG: 9317000 -9.03536 29.8198 9.21121 29.8198 55.4401 -0.383625 9.21124 -0.383633 -36.9046 GPRESSAVG: 9317000 -8.80461 29.7123 9.5738 30.1893 55.2118 -0.0124748 8.91173 -0.499243 -37.0068 TIMING: 9317000 CPU: 24497.1, 0.00259384/step Wall: 24497.1, 0.00259384/step, 0.492109 hours remaining, 212.046875 MB of memory in use. ENERGY: 9317000 678.8626 1828.6447 1834.3618 103.5588 -213127.4323 18266.2406 0.0000 0.0000 34333.9221 -156081.8416 297.2314 -190415.7637 -155993.1687 298.6460 -50.9286 -19.1511 562343.6471 3.1667 3.1335 PRESSURE: 9318000 -61.8365 49.0313 -112.684 49.0327 78.4268 50.1467 -112.684 50.1459 57.3321 GPRESSURE: 9318000 -44.1088 -48.7037 -72.4197 198.616 137.079 -16.9222 -58.5681 75.8253 72.0896 PRESSAVG: 9318000 -1.08969 31.6628 8.54249 31.6628 12.4267 4.87396 8.54253 4.87399 -4.32282 GPRESSAVG: 9318000 -1.18413 31.1408 8.37668 31.9251 12.5787 4.25567 8.61834 4.82984 -4.44099 TIMING: 9318000 CPU: 24499.7, 0.00258336/step Wall: 24499.7, 0.00258336/step, 0.489404 hours remaining, 212.046875 MB of memory in use. ENERGY: 9318000 625.4589 1867.8482 1859.2533 110.7802 -213281.4552 18316.2349 0.0000 0.0000 34643.5894 -155858.2904 299.9122 -190501.8799 -155766.1227 298.7462 24.6408 55.0198 561708.2318 2.3381 2.3179 PRESSURE: 9319000 -23.9053 -161.069 77.6324 -161.069 185.215 50.094 77.6313 50.0943 -160.474 GPRESSURE: 9319000 17.8015 -171.299 51.39 -57.6735 173.715 38.3766 -21.8132 27.5316 -87.6423 PRESSAVG: 9319000 -8.48446 27.6757 2.43919 27.6757 10.086 -24.9075 2.43921 -24.9075 14.2286 GPRESSAVG: 9319000 -8.44689 28.2199 2.39241 27.3294 9.74933 -24.8837 3.02087 -24.7967 14.4403 TIMING: 9319000 CPU: 24502.3, 0.00258244/step Wall: 24502.3, 0.00258244/step, 0.488511 hours remaining, 212.046875 MB of memory in use. ENERGY: 9319000 654.7674 1922.0266 1841.9741 94.1290 -212924.5057 18263.6995 0.0000 0.0000 34537.1388 -155610.7704 298.9907 -190147.9091 -155511.6005 299.0078 0.2785 34.6246 562646.2517 5.2767 5.2476 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9320000 WRITING COORDINATES TO RESTART FILE AT STEP 9320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9320000 -20.992 55.8541 -56.3131 55.8547 47.1646 -68.5602 -56.3142 -68.5612 26.8294 GPRESSURE: 9320000 14.3616 36.1594 -40.1168 101.341 79.8768 -61.3353 -69.0149 -120.92 55.4495 PRESSAVG: 9320000 13.2863 -26.3183 -6.18182 -26.3182 -19.3429 28.3677 -6.18184 28.3677 11.6618 GPRESSAVG: 9320000 13.2475 -26.6427 -6.25814 -26.3955 -19.3587 28.7071 -6.62448 27.8122 11.7039 TIMING: 9320000 CPU: 24504.9, 0.00259968/step Wall: 24504.9, 0.00259968/step, 0.49105 hours remaining, 212.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9320000 586.9265 1881.4979 1848.9326 111.8808 -212977.7511 18272.9441 0.0000 0.0000 34543.8027 -155731.7666 299.0484 -190275.5693 -155643.1729 298.7457 17.6673 49.8960 562862.1524 1.8684 1.8642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9320000 LDB: ============= START OF LOAD BALANCING ============== 24509 LDB: ============== END OF LOAD BALANCING =============== 24509 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24509 LDB: ============= START OF LOAD BALANCING ============== 24509.3 LDB: Largest compute 5797 load 0.025442 is 21.1% of average load 0.120346 LDB: Average compute 0.001361 is 1.1% of average load 0.120346 LDB: TIME 24509.3 LOAD: AVG 0.120346 MAX 0.167191 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.914 MB LDB: TIME 24509.3 LOAD: AVG 0.120346 MAX 0.167191 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: TIME 24509.3 LOAD: AVG 0.120346 MAX 0.167191 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24509.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24509.3 PRESSURE: 9321000 -71.906 61.1756 -57.4797 61.1755 -219.441 -159.948 -57.4785 -159.947 -493.395 GPRESSURE: 9321000 -99.3406 5.82927 -49.5672 71.9108 -193.518 -174.251 11.4178 -212.793 -395.874 PRESSAVG: 9321000 3.23606 -1.86328 -10.4883 -1.86327 3.12016 -9.98922 -10.4883 -9.98919 14.7732 GPRESSAVG: 9321000 2.99338 -1.60197 -10.3128 -1.90458 3.03954 -9.54062 -10.0827 -9.84074 14.7307 TIMING: 9321000 CPU: 24507.5, 0.00260192/step Wall: 24507.5, 0.00260192/step, 0.490752 hours remaining, 211.535156 MB of memory in use. ENERGY: 9321000 636.2454 1910.8109 1846.9190 119.7609 -212505.3138 17804.7266 0.0000 0.0000 34452.3673 -155734.4838 298.2568 -190186.8511 -155637.2278 299.0923 -261.5806 -229.5774 563731.2207 7.0431 6.9212 PRESSURE: 9322000 -51.1594 -39.2955 -3.83312 -39.2954 -153.857 33.6915 -3.83393 33.6906 174.364 GPRESSURE: 9322000 -98.693 -130.302 16.9087 42.708 -79.4673 2.8328 69.2221 21.3875 247.76 PRESSAVG: 9322000 5.03419 0.497247 26.6884 0.497229 -1.23822 12.0432 26.6884 12.0432 -2.60263 GPRESSAVG: 9322000 5.14259 0.272731 26.5732 0.329695 -1.25828 11.3979 26.7282 12.3855 -2.65409 TIMING: 9322000 CPU: 24510.1, 0.00258617/step Wall: 24510.1, 0.00258617/step, 0.487063 hours remaining, 211.535156 MB of memory in use. ENERGY: 9322000 613.8434 1847.6844 1843.4065 125.0908 -213205.0505 18342.2399 0.0000 0.0000 34627.5427 -155805.2428 299.7733 -190432.7855 -155706.8238 299.2477 -10.2174 23.1998 564929.0948 0.3978 0.4101 PRESSURE: 9323000 42.9435 24.5277 189.198 24.5276 8.71183 34.3408 189.197 34.3398 -88.1873 GPRESSURE: 9323000 79.0406 74.1363 165.845 26.7267 24.3952 22.7954 156.725 -16.1395 -44.2131 PRESSAVG: 9323000 0.939791 1.71468 -19.2879 1.71465 -14.0959 -14.4975 -19.2879 -14.4975 14.8791 GPRESSAVG: 9323000 0.899002 1.88529 -19.142 1.68811 -14.0867 -14.6358 -19.2961 -14.436 14.9008 TIMING: 9323000 CPU: 24512.7, 0.00258448/step Wall: 24512.7, 0.00258448/step, 0.486026 hours remaining, 211.703125 MB of memory in use. ENERGY: 9323000 624.1662 1895.2703 1816.6927 103.4415 -213011.5979 18120.1504 0.0000 0.0000 34567.2271 -155884.6497 299.2511 -190451.8767 -155791.9461 299.1253 -12.1773 19.7409 561065.0977 0.5743 0.5710 PRESSURE: 9324000 56.296 80.1702 106.836 80.1716 264.103 -29.4806 106.835 -29.4794 -200.395 GPRESSURE: 9324000 147.594 37.7232 57.9711 74.7258 251.959 25.0454 145.725 -17.1194 -189.103 PRESSAVG: 9324000 22.1655 10.419 -8.45739 10.4191 -13.8017 -8.10067 -8.45736 -8.10067 3.52896 GPRESSAVG: 9324000 22.2544 10.5497 -8.85262 10.6331 -14.0579 -8.43063 -8.17415 -7.86775 3.7935 TIMING: 9324000 CPU: 24515.2, 0.00258076/step Wall: 24515.2, 0.00258076/step, 0.484609 hours remaining, 211.703125 MB of memory in use. ENERGY: 9324000 660.1458 1907.6446 1830.9711 93.3444 -213495.1121 18471.3132 0.0000 0.0000 34457.9024 -156073.7905 298.3047 -190531.6929 -155987.2425 298.4109 40.0015 70.1500 561667.5404 3.9643 3.9967 LDB: ============= START OF LOAD BALANCING ============== 24519.4 LDB: ============== END OF LOAD BALANCING =============== 24519.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24519.4 LDB: ============= START OF LOAD BALANCING ============== 24519.6 LDB: Largest compute 5797 load 0.026597 is 22.1% of average load 0.120338 LDB: Average compute 0.001367 is 1.1% of average load 0.120338 LDB: TIME 24519.6 LOAD: AVG 0.120338 MAX 0.167406 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.43 MB LDB: TIME 24519.6 LOAD: AVG 0.120338 MAX 0.167406 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.43 MB LDB: TIME 24519.6 LOAD: AVG 0.120338 MAX 0.167406 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24519.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24519.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9325000 WRITING COORDINATES TO RESTART FILE AT STEP 9325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9325000 38.0341 -45.0116 -74.9341 -45.0104 130.968 -90.2827 -74.9344 -90.282 155.231 GPRESSURE: 9325000 25.7785 -98.1748 -84.9461 -37.0858 190.536 -148.335 -61.1532 -114.095 212.075 PRESSAVG: 9325000 -8.58368 11.2831 7.07428 11.2831 -0.523287 -0.761925 7.07425 -0.761928 27.6917 GPRESSAVG: 9325000 -8.74073 11.4707 7.40379 11.3636 -0.334874 -0.50758 6.86381 -1.11113 27.9208 TIMING: 9325000 CPU: 24517.9, 0.00264932/step Wall: 24517.9, 0.00264932/step, 0.496747 hours remaining, 210.792969 MB of memory in use. ENERGY: 9325000 655.4310 1910.9155 1809.0608 101.9265 -213443.8750 18495.2642 0.0000 0.0000 34656.0297 -155815.2473 300.0199 -190471.2770 -155719.1803 297.9587 108.0780 142.7964 563106.0071 6.1949 6.2817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9325000 PRESSURE: 9326000 -322.159 120.154 -8.86753 120.152 -241.218 15.8802 -8.86787 15.8798 -44.7418 GPRESSURE: 9326000 -287.445 73.9957 95.8052 146.545 -170.554 51.1156 -41.7424 -41.7121 -58.4716 PRESSAVG: 9326000 14.4503 -5.83289 -11.0468 -5.83289 -6.65946 -17.2551 -11.0468 -17.2551 -23.9644 GPRESSAVG: 9326000 14.6574 -6.11802 -10.568 -5.40357 -6.58403 -17.4489 -11.0126 -17.6281 -24.506 TIMING: 9326000 CPU: 24520.5, 0.00258669/step Wall: 24520.5, 0.00258669/step, 0.484286 hours remaining, 210.863281 MB of memory in use. ENERGY: 9326000 650.7785 1943.9845 1822.5891 110.6490 -213374.6223 18133.6653 0.0000 0.0000 34654.1942 -156058.7617 300.0040 -190712.9559 -155971.4725 298.6202 -202.7061 -172.1568 563605.1601 -5.3912 -5.4775 PRESSURE: 9327000 -164.129 -165.035 -68.3172 -165.035 -4.32268 -20.3342 -68.3182 -20.3333 1.74774 GPRESSURE: 9327000 -120.933 -50.8626 -22.3115 -157.252 14.9386 24.9776 -79.9988 -44.6478 38.7127 PRESSAVG: 9327000 -7.24666 8.38277 -4.27009 8.3828 12.6715 -25.3907 -4.27009 -25.3907 14.974 GPRESSAVG: 9327000 -7.11816 8.92088 -4.75579 8.1528 12.2919 -24.9318 -4.49523 -25.4583 15.3581 TIMING: 9327000 CPU: 24523.1, 0.00258229/step Wall: 24523.1, 0.00258229/step, 0.482744 hours remaining, 210.863281 MB of memory in use. ENERGY: 9327000 614.3065 1891.5933 1843.7482 103.3451 -213137.6205 18248.6741 0.0000 0.0000 34572.1303 -155863.8229 299.2936 -190435.9532 -155771.9955 298.8171 -55.5681 -22.4274 563957.7745 6.7996 6.8440 PRESSURE: 9328000 -9.36414 18.5597 -40.9994 18.56 45.4092 149.304 -40.9986 149.304 138.282 GPRESSURE: 9328000 -2.12297 67.5108 58.3106 16.009 32.9214 148.103 -102.859 151.553 231.587 PRESSAVG: 9328000 -47.5509 -11.9244 -8.31895 -11.9244 39.9443 5.99986 -8.31891 5.99986 12.12 GPRESSAVG: 9328000 -47.889 -12.6583 -8.35647 -11.957 40.315 5.43005 -8.2662 6.50978 11.9976 TIMING: 9328000 CPU: 24525.6, 0.00258634/step Wall: 24525.6, 0.00258634/step, 0.482784 hours remaining, 210.863281 MB of memory in use. ENERGY: 9328000 649.0488 1857.4290 1834.2168 109.9046 -213084.2612 18308.1627 0.0000 0.0000 34544.8905 -155780.6088 299.0578 -190325.4993 -155688.9820 298.8449 58.1089 87.4617 561780.6875 1.5045 1.4745 LDB: ============= START OF LOAD BALANCING ============== 24529.8 LDB: ============== END OF LOAD BALANCING =============== 24529.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24529.8 LDB: ============= START OF LOAD BALANCING ============== 24530 LDB: Largest compute 5797 load 0.025227 is 21.0% of average load 0.120278 LDB: Average compute 0.001364 is 1.1% of average load 0.120278 LDB: TIME 24530 LOAD: AVG 0.120278 MAX 0.164377 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.074 MB LDB: TIME 24530 LOAD: AVG 0.120278 MAX 0.164377 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.273 MB LDB: TIME 24530 LOAD: AVG 0.120278 MAX 0.164377 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.273 MB LDB: ============== END OF LOAD BALANCING =============== 24530.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24530.1 PRESSURE: 9329000 -75.6974 -7.39913 184.187 -7.39979 62.0849 -64.9283 184.186 -64.9278 -319.62 GPRESSURE: 9329000 -27.0857 28.0378 216.852 -69.5939 104.971 -84.3356 253.598 14.6874 -317.673 PRESSAVG: 9329000 41.7128 -2.08352 -13.279 -2.08351 -40.9865 -4.82766 -13.279 -4.82769 3.98853 GPRESSAVG: 9329000 41.887 -1.32613 -13.3095 -2.09056 -41.1027 -4.29075 -13.1449 -5.16392 3.9556 TIMING: 9329000 CPU: 24528.2, 0.0025936/step Wall: 24528.2, 0.0025936/step, 0.483419 hours remaining, 210.253906 MB of memory in use. ENERGY: 9329000 656.9202 1875.2256 1850.7209 105.7873 -212827.6816 18084.4347 0.0000 0.0000 34531.0781 -155723.5149 298.9382 -190254.5930 -155634.2975 299.4710 -111.0776 -79.9294 562826.2197 1.5716 1.5800 PRESSURE: 9330000 100.988 35.2948 -147.179 35.2956 185.786 -2.84249 -147.179 -2.84292 105.728 GPRESSURE: 9330000 153.318 23.9059 -85.5524 16.8499 228.341 -57.618 -112.256 27.875 100.434 PRESSAVG: 9330000 18.4064 25.6195 13.111 25.6195 3.41981 -28.6039 13.111 -28.6039 -9.97014 GPRESSAVG: 9330000 18.2238 25.3454 12.8407 25.3377 3.70859 -29.429 13.4766 -28.5632 -10.0247 TIMING: 9330000 CPU: 24530.8, 0.00258097/step Wall: 24530.8, 0.00258097/step, 0.480348 hours remaining, 210.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9330000 608.9547 1909.3331 1844.0413 104.0719 -213514.8508 18495.3130 0.0000 0.0000 34555.0498 -155998.0869 299.1457 -190553.1368 -155902.3763 298.1565 130.8338 160.6977 562033.9628 3.9520 3.9692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9330000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9330000 WRITING COORDINATES TO RESTART FILE AT STEP 9330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9331000 -105.737 10.1325 -34.7305 10.1335 -104.47 -44.7273 -34.7305 -44.7255 -20.2325 GPRESSURE: 9331000 -30.8695 -35.7807 -29.1131 -32.6266 -117.446 -27.3313 -39.3856 -67.7489 3.56914 PRESSAVG: 9331000 9.28082 22.0023 30.1986 22.0023 6.39575 -20.1126 30.1986 -20.1126 -25.8891 GPRESSAVG: 9331000 9.24723 21.7023 30.4036 22.1802 6.69277 -18.829 29.8737 -20.1566 -25.9967 TIMING: 9331000 CPU: 24533.5, 0.00265602/step Wall: 24533.5, 0.00265602/step, 0.493577 hours remaining, 210.253906 MB of memory in use. ENERGY: 9331000 657.2731 1892.8702 1857.7329 107.4771 -213062.4084 18320.1197 0.0000 0.0000 34434.5923 -155792.3432 298.1029 -190226.9354 -155692.2225 298.6657 -76.8134 -48.2489 563552.2881 -3.4042 -3.3522 PRESSURE: 9332000 -197.305 -79.9597 -217.853 -79.9599 220.145 -37.4919 -217.853 -37.4919 -55.388 GPRESSURE: 9332000 -95.0033 -113.667 -81.135 -44.1863 213.996 -8.69343 -245.381 -65.4853 -51.7163 PRESSAVG: 9332000 -9.43837 1.39318 19.9869 1.39324 -27.6461 -14.0093 19.9869 -14.0094 35.7464 GPRESSAVG: 9332000 -9.48465 1.72069 19.8348 1.67046 -28.0482 -14.3983 20.1807 -14.0374 35.8747 TIMING: 9332000 CPU: 24536.1, 0.00257879/step Wall: 24536.1, 0.00257879/step, 0.478509 hours remaining, 210.253906 MB of memory in use. ENERGY: 9332000 641.5051 1919.4825 1844.3190 101.5399 -213141.8085 18217.9458 0.0000 0.0000 34458.3423 -155958.6739 298.3085 -190417.0162 -155866.9214 298.6119 -10.8495 22.4254 562230.2645 -0.4460 -0.5527 LDB: ============= START OF LOAD BALANCING ============== 24540.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24540.2 LDB: =============== DONE WITH MIGRATION ================ 24540.2 LDB: ============= START OF LOAD BALANCING ============== 24540.5 LDB: Largest compute 5809 load 0.024292 is 20.2% of average load 0.120324 LDB: Average compute 0.001366 is 1.1% of average load 0.120324 LDB: TIME 24540.5 LOAD: AVG 0.120324 MAX 0.166373 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 24540.5 LOAD: AVG 0.120324 MAX 0.166373 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 24540.5 LOAD: AVG 0.120324 MAX 0.166373 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: ============== END OF LOAD BALANCING =============== 24540.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24540.5 PRESSURE: 9333000 -128.69 -103.982 46.8166 -103.982 -15.1199 -23.2374 46.8172 -23.238 5.60385 GPRESSURE: 9333000 -84.1837 -103.597 10.476 -118.818 29.77 -40.5738 41.9025 -87.8633 17.2128 PRESSAVG: 9333000 -6.90309 1.06362 -4.82783 1.06358 32.9867 -22.9125 -4.82786 -22.9126 -19.6322 GPRESSAVG: 9333000 -6.85682 1.04789 -4.09828 0.977099 33.2419 -23.0136 -5.39737 -22.815 -19.9224 TIMING: 9333000 CPU: 24538.7, 0.0025947/step Wall: 24538.7, 0.0025947/step, 0.48074 hours remaining, 212.308594 MB of memory in use. ENERGY: 9333000 605.0976 1891.8611 1851.4256 98.9269 -212975.3973 18158.0657 0.0000 0.0000 34460.1787 -155909.8417 298.3244 -190370.0205 -155816.5948 298.9272 -46.0688 -12.4003 561852.8625 2.1504 2.1542 PRESSURE: 9334000 -255.658 -73.0603 -45.3204 -73.0597 -337.155 62.2534 -45.3212 62.2523 -249.378 GPRESSURE: 9334000 -229.742 -19.7111 -148.406 -111.783 -306.91 68.8233 8.91863 10.1566 -204.687 PRESSAVG: 9334000 2.38355 -11.9916 14.4334 -11.9916 -3.91859 15.2817 14.4334 15.2817 18.204 GPRESSAVG: 9334000 2.267 -11.8029 14.4097 -12.4385 -4.13572 15.4274 14.428 15.3739 18.3553 TIMING: 9334000 CPU: 24541.2, 0.00258856/step Wall: 24541.2, 0.00258856/step, 0.478883 hours remaining, 212.777344 MB of memory in use. ENERGY: 9334000 617.1814 1908.8619 1824.6675 96.4975 -212244.8540 17595.4491 0.0000 0.0000 34581.3260 -155620.8706 299.3732 -190202.1966 -155525.9947 299.4864 -280.7303 -247.1130 563331.1032 5.5563 5.4955 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9335000 WRITING COORDINATES TO RESTART FILE AT STEP 9335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9335000 -139.531 93.7118 -45.1071 93.7123 -75.8051 29.6503 -45.1076 29.6507 -56.3756 GPRESSURE: 9335000 -118.873 69.7054 7.95098 74.9186 11.8707 -21.9139 -115.509 89.74 -76.8918 PRESSAVG: 9335000 -29.9699 15.7532 -15.072 15.7532 -8.6802 -8.73194 -15.072 -8.73197 38.7498 GPRESSAVG: 9335000 -30.0887 15.5581 -15.3446 16.1805 -8.44497 -8.8306 -14.6966 -8.66 38.638 TIMING: 9335000 CPU: 24543.8, 0.00260813/step Wall: 24543.8, 0.00260813/step, 0.481779 hours remaining, 212.777344 MB of memory in use. ENERGY: 9335000 660.5934 1928.0134 1807.8533 105.9732 -212929.2575 18130.5232 0.0000 0.0000 34617.3308 -155678.9702 299.6849 -190296.3011 -155579.5997 299.2300 -90.5707 -61.2980 563410.8423 0.0333 0.0348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9335000 PRESSURE: 9336000 -120.967 -92.2365 -168.348 -92.2368 -236.719 -12.2844 -168.349 -12.285 -177.188 GPRESSURE: 9336000 -99.9302 -68.4216 -166.433 -26.3019 -189.227 12.6595 -123.094 -123.403 -134.872 PRESSAVG: 9336000 -4.99719 -11.1273 -31.4134 -11.1272 -32.2356 12.8406 -31.4134 12.8405 26.3564 GPRESSAVG: 9336000 -4.93476 -11.6946 -31.3594 -10.6223 -32.1953 12.6618 -31.6584 12.6694 26.375 TIMING: 9336000 CPU: 24546.4, 0.00259071/step Wall: 24546.4, 0.00259071/step, 0.477843 hours remaining, 212.777344 MB of memory in use. ENERGY: 9336000 653.8777 1903.9575 1828.5399 101.6695 -212601.3855 17843.4153 0.0000 0.0000 34391.3387 -155878.5868 297.7285 -190269.9255 -155777.6629 299.3496 -178.2911 -141.3428 563012.0336 -3.6255 -3.5850 LDB: ============= START OF LOAD BALANCING ============== 24550.6 LDB: ============== END OF LOAD BALANCING =============== 24550.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24550.6 LDB: ============= START OF LOAD BALANCING ============== 24550.8 LDB: Largest compute 5797 load 0.024711 is 20.5% of average load 0.120253 LDB: Average compute 0.001364 is 1.1% of average load 0.120253 LDB: TIME 24550.8 LOAD: AVG 0.120253 MAX 0.168604 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 24550.8 LOAD: AVG 0.120253 MAX 0.168604 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 24550.8 LOAD: AVG 0.120253 MAX 0.168604 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24550.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24550.9 PRESSURE: 9337000 -97.439 79.9227 -2.52617 79.9219 -186.586 50.4175 -2.52707 50.4174 36.4453 GPRESSURE: 9337000 -79.0194 -63.6202 -112.666 159.151 -161.405 125.09 129.851 71.7951 102.263 PRESSAVG: 9337000 -2.88229 40.0685 -22.7485 40.0686 24.7778 1.0304 -22.7485 1.03042 -7.28104 GPRESSAVG: 9337000 -3.00416 40.5399 -22.9775 39.5532 24.4991 1.12285 -22.4525 1.14949 -6.8816 TIMING: 9337000 CPU: 24549, 0.00260187/step Wall: 24549, 0.00260187/step, 0.479178 hours remaining, 213.781250 MB of memory in use. ENERGY: 9337000 680.2474 1915.3163 1812.2963 102.9216 -212827.0643 18074.2795 0.0000 0.0000 34593.8377 -155648.1655 299.4815 -190242.0032 -155550.4097 299.6421 -82.5267 -46.0539 563164.0407 4.8715 4.8711 PRESSURE: 9338000 -174.41 217.999 73.315 217.999 -191.107 -91.5867 73.315 -91.5873 -198.287 GPRESSURE: 9338000 -181.502 189.166 95.576 254.382 -120.959 -33.8673 70.8009 -78.6408 -157.104 PRESSAVG: 9338000 -3.11622 31.3572 -7.66975 31.3572 8.94373 23.4927 -7.66976 23.4926 17.5902 GPRESSAVG: 9338000 -3.14003 31.2578 -7.56501 31.2624 9.14301 23.6291 -8.0363 23.5196 17.3286 TIMING: 9338000 CPU: 24551.6, 0.00258015/step Wall: 24551.6, 0.00258015/step, 0.474462 hours remaining, 214.050781 MB of memory in use. ENERGY: 9338000 648.2254 1870.2115 1823.5657 117.7183 -212630.9076 17749.6909 0.0000 0.0000 34480.7747 -155940.7212 298.5027 -190421.4959 -155856.8015 299.2160 -187.9351 -153.1884 561977.1293 7.8059 7.7772 PRESSURE: 9339000 -93.5713 39.4643 73.369 39.464 -267.035 -21.4639 73.3693 -21.4633 -259.162 GPRESSURE: 9339000 -43.6079 60.0226 64.9771 3.3915 -247.287 -41.4422 60.8954 -22.5237 -222.443 PRESSAVG: 9339000 -35.0706 23.8545 -8.81892 23.8545 10.1539 -18.6895 -8.81894 -18.6895 12.5288 GPRESSAVG: 9339000 -35.0333 23.8238 -9.04503 23.8601 10.0388 -18.6658 -8.77481 -18.8515 12.647 TIMING: 9339000 CPU: 24554.2, 0.00258381/step Wall: 24554.2, 0.00258381/step, 0.474416 hours remaining, 214.050781 MB of memory in use. ENERGY: 9339000 657.4309 1856.0906 1838.5189 100.2139 -212839.5052 17998.5546 0.0000 0.0000 34467.2033 -155921.4930 298.3852 -190388.6963 -155826.3163 298.6758 -206.5892 -171.1125 562473.6114 -4.1293 -4.1158 PRESSURE: 9340000 314.456 -44.276 180.589 -44.2764 -22.8788 29.8581 180.589 29.8586 79.2984 GPRESSURE: 9340000 319.901 -3.63873 183.608 -5.00746 40.3689 8.58032 193.262 -45.9547 101.039 PRESSAVG: 9340000 -0.74414 5.38839 -12.3154 5.38839 10.8817 -33.4374 -12.3154 -33.4374 -7.24209 GPRESSAVG: 9340000 -0.639902 5.38839 -12.3077 5.39908 10.9631 -33.4036 -12.0329 -33.3261 -7.34687 TIMING: 9340000 CPU: 24556.8, 0.00258891/step Wall: 24556.8, 0.00258891/step, 0.474634 hours remaining, 214.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9340000 616.6298 1829.4714 1844.2563 117.2187 -213589.3722 18532.8881 0.0000 0.0000 34723.7528 -155925.1552 300.6062 -190648.9080 -155826.6874 298.4322 123.6253 153.7695 561480.2541 0.9651 0.9921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9340000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9340000 WRITING COORDINATES TO RESTART FILE AT STEP 9340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24561 LDB: ============== END OF LOAD BALANCING =============== 24561 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24561 LDB: ============= START OF LOAD BALANCING ============== 24561.2 LDB: Largest compute 5797 load 0.024772 is 20.6% of average load 0.120265 LDB: Average compute 0.001364 is 1.1% of average load 0.120265 LDB: TIME 24561.3 LOAD: AVG 0.120265 MAX 0.168073 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 24561.3 LOAD: AVG 0.120265 MAX 0.168073 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 24561.3 LOAD: AVG 0.120265 MAX 0.168073 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24561.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24561.3 PRESSURE: 9341000 -38.2819 150.909 -10.6415 150.91 -212.894 -32.7365 -10.6402 -32.7351 6.44748 GPRESSURE: 9341000 -8.45397 98.7675 10.1202 75.9495 -198.18 -102.682 -135.95 -67.4884 51.7824 PRESSAVG: 9341000 10.7547 22.7656 45.8733 22.7656 -9.83905 -10.3967 45.8734 -10.3968 9.63057 GPRESSAVG: 9341000 10.9474 23.0197 45.5805 22.5624 -9.98907 -9.99253 45.9947 -10.3218 9.65428 TIMING: 9341000 CPU: 24559.4, 0.00265434/step Wall: 24559.4, 0.00265434/step, 0.485892 hours remaining, 211.976562 MB of memory in use. ENERGY: 9341000 665.3719 1856.1839 1829.8731 101.9049 -212632.0317 17942.1500 0.0000 0.0000 34578.5227 -155658.0253 299.3489 -190236.5479 -155566.4641 299.1350 -81.5763 -51.6172 561835.4458 3.5154 3.5375 PRESSURE: 9342000 41.1081 -5.40841 -13.9013 -5.40819 -45.7378 -345.767 -13.9017 -345.765 -60.172 GPRESSURE: 9342000 99.8992 13.4739 -10.0634 -5.41595 -47.5627 -287.397 1.24823 -286.211 -18.0897 PRESSAVG: 9342000 24.8175 34.0021 3.03946 34.0021 -8.61466 -2.83702 3.03945 -2.837 -14.721 GPRESSAVG: 9342000 24.5884 33.506 3.48284 34.3411 -8.39181 -3.34551 2.83825 -3.02001 -14.5915 TIMING: 9342000 CPU: 24562, 0.00258739/step Wall: 24562, 0.00258739/step, 0.472918 hours remaining, 212.179688 MB of memory in use. ENERGY: 9342000 598.0608 1878.0083 1816.6025 93.5865 -212764.6941 18059.6255 0.0000 0.0000 34627.2190 -155691.5914 299.7705 -190318.8104 -155594.9509 299.4560 -21.6005 11.4156 561295.3153 0.4939 0.5350 PRESSURE: 9343000 85.7389 131.452 -108.582 131.452 -6.57951 61.8567 -108.582 61.859 -184.177 GPRESSURE: 9343000 167.177 8.51835 -93.1937 186.169 -18.9815 -42.6805 -113.604 153.048 -161.448 PRESSAVG: 9343000 23.6124 -7.32547 -4.91329 -7.32544 -27.5713 -1.27246 -4.91329 -1.27243 -15.6183 GPRESSAVG: 9343000 23.439 -6.93494 -5.28061 -7.75128 -27.6103 -1.02923 -4.60525 -1.01298 -15.4738 TIMING: 9343000 CPU: 24564.6, 0.00259051/step Wall: 24564.6, 0.00259051/step, 0.472769 hours remaining, 212.382812 MB of memory in use. ENERGY: 9343000 662.1270 1845.8610 1832.8129 101.6795 -212424.2440 17838.9433 0.0000 0.0000 34389.2369 -155753.5834 297.7103 -190142.8204 -155658.4530 298.4319 -35.0058 -4.4176 562220.0479 -6.5258 -6.5484 PRESSURE: 9344000 -82.8058 191.969 44.3598 191.97 16.5548 43.9691 44.3599 43.9695 -179.327 GPRESSURE: 9344000 -47.3505 111.704 47.383 193.687 90.4404 102.852 -5.24496 -68.2375 -178.165 PRESSAVG: 9344000 12.6314 14.5257 -8.74639 14.5257 8.12021 34.9575 -8.74639 34.9575 -26.7468 GPRESSAVG: 9344000 12.3428 14.3754 -8.93453 15.0418 8.02051 35.0369 -9.09509 34.6215 -26.6117 TIMING: 9344000 CPU: 24567.2, 0.00258751/step Wall: 24567.2, 0.00258751/step, 0.471503 hours remaining, 212.382812 MB of memory in use. ENERGY: 9344000 645.6591 1931.6842 1818.5305 111.3607 -213088.1167 18188.8016 0.0000 0.0000 34437.7910 -155954.2896 298.1306 -190392.0806 -155862.4580 298.6420 -81.8595 -45.0250 562705.2217 -1.9984 -2.0828 LDB: ============= START OF LOAD BALANCING ============== 24571.4 LDB: ============== END OF LOAD BALANCING =============== 24571.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24571.4 LDB: ============= START OF LOAD BALANCING ============== 24571.6 LDB: Largest compute 5797 load 0.025403 is 21.1% of average load 0.120297 LDB: Average compute 0.001364 is 1.1% of average load 0.120297 LDB: TIME 24571.6 LOAD: AVG 0.120297 MAX 0.164947 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.238 MB LDB: TIME 24571.6 LOAD: AVG 0.120297 MAX 0.164947 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: TIME 24571.6 LOAD: AVG 0.120297 MAX 0.164947 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.238 MB LDB: ============== END OF LOAD BALANCING =============== 24571.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24571.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9345000 WRITING COORDINATES TO RESTART FILE AT STEP 9345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9345000 110.562 -148.344 92.1506 -148.344 116.482 -215.256 92.1506 -215.256 163.35 GPRESSURE: 9345000 101.368 -113.749 7.448 -145.413 183.171 -240.102 140.793 -200.555 195.916 PRESSAVG: 9345000 6.74199 16.4852 32.8779 16.4853 3.66363 24.744 32.8779 24.744 2.08481 GPRESSAVG: 9345000 7.1163 16.8472 33.0131 15.669 4.03901 24.9305 32.8782 24.5112 1.69457 TIMING: 9345000 CPU: 24569.8, 0.00262801/step Wall: 24569.8, 0.00262801/step, 0.478152 hours remaining, 211.527344 MB of memory in use. ENERGY: 9345000 639.4404 1845.1282 1823.7272 106.9961 -212991.1058 18307.9703 0.0000 0.0000 34508.0622 -155759.7814 298.7389 -190267.8436 -155667.5383 298.8954 130.1314 160.1518 561173.1693 4.1635 4.2833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9345000 PRESSURE: 9346000 186.327 154.505 -216.685 154.504 -29.2589 -29.3061 -216.685 -29.3058 279.685 GPRESSURE: 9346000 189.361 107.11 -258.425 125.757 36.1459 -57.8691 -249.028 -36.2286 291.096 PRESSAVG: 9346000 9.25467 8.01636 24.1825 8.01634 -22.9433 12.3325 24.1825 12.3325 10.8137 GPRESSAVG: 9346000 9.45382 7.57326 24.654 8.60856 -23.2135 12.1808 23.6864 12.4715 10.8901 TIMING: 9346000 CPU: 24572.4, 0.00257806/step Wall: 24572.4, 0.00257806/step, 0.468347 hours remaining, 211.527344 MB of memory in use. ENERGY: 9346000 642.8462 1859.1100 1851.5421 100.1309 -213398.4482 18635.4384 0.0000 0.0000 34332.1872 -155977.1934 297.2164 -190309.3806 -155889.6635 298.5410 145.5843 172.2007 562446.1560 -0.9583 -0.9565 PRESSURE: 9347000 -70.3434 -31.3721 76.1408 -31.3732 -246.944 -7.42501 76.1414 -7.42314 -10.4741 GPRESSURE: 9347000 -60.6517 20.1111 94.2556 5.60703 -184.188 -26.9518 -23.1887 -10.9782 11.8406 PRESSAVG: 9347000 -3.76177 18.0621 -58.7975 18.0621 -33.5067 -23.5741 -58.7976 -23.5741 24.7903 GPRESSAVG: 9347000 -4.22036 18.3716 -58.6532 17.7234 -33.2485 -23.3124 -58.6189 -23.5729 25.1476 TIMING: 9347000 CPU: 24575, 0.00258602/step Wall: 24575, 0.00258602/step, 0.469076 hours remaining, 211.726562 MB of memory in use. ENERGY: 9347000 628.6356 1889.6284 1833.1326 108.7331 -212751.6847 18011.4991 0.0000 0.0000 34469.1723 -155810.8837 298.4023 -190280.0560 -155709.8847 298.6025 -109.2539 -77.6664 563704.8373 -4.1594 -4.1071 PRESSURE: 9348000 92.9122 53.2966 -25.0616 53.2947 -114.848 166.81 -25.0627 166.809 -153.924 GPRESSURE: 9348000 119.192 87.9473 7.85936 78.2911 -69.3847 212.642 33.7604 42.9051 -136.926 PRESSAVG: 9348000 -10.3735 -4.68045 -4.25024 -4.68046 -29.601 3.62489 -4.25025 3.6249 40.4043 GPRESSAVG: 9348000 -10.0798 -4.96086 -4.61801 -4.35584 -29.7628 3.47306 -3.59589 3.44534 40.3413 TIMING: 9348000 CPU: 24577.6, 0.00259255/step Wall: 24577.6, 0.00259255/step, 0.469539 hours remaining, 211.726562 MB of memory in use. ENERGY: 9348000 650.1946 1888.1168 1807.2985 104.6682 -212679.2929 17943.0709 0.0000 0.0000 34491.3621 -155794.5818 298.5944 -190285.9440 -155692.2272 299.0547 -58.6201 -29.0396 562216.7015 0.1433 0.1663 LDB: ============= START OF LOAD BALANCING ============== 24581.7 LDB: ============== END OF LOAD BALANCING =============== 24581.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24581.7 LDB: ============= START OF LOAD BALANCING ============== 24582 LDB: Largest compute 5797 load 0.024955 is 20.7% of average load 0.120342 LDB: Average compute 0.001365 is 1.1% of average load 0.120342 LDB: TIME 24582 LOAD: AVG 0.120342 MAX 0.164358 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.328 MB LDB: TIME 24582 LOAD: AVG 0.120342 MAX 0.164358 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 24582 LOAD: AVG 0.120342 MAX 0.164358 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: ============== END OF LOAD BALANCING =============== 24582 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24582 PRESSURE: 9349000 -9.97642 -92.2518 81.3861 -92.2517 -241.042 70.0773 81.3858 70.078 -124.952 GPRESSURE: 9349000 7.52723 -53.8736 22.8905 -102.457 -208.507 -7.4965 103.27 139.08 -95.2452 PRESSAVG: 9349000 -25.2198 -1.53638 -15.3961 -1.5364 24.6266 8.20935 -15.396 8.20942 -16.6492 GPRESSAVG: 9349000 -25.0671 -1.40117 -15.9092 -1.94278 24.5908 8.06191 -15.4806 8.529 -16.5413 TIMING: 9349000 CPU: 24580.2, 0.00259904/step Wall: 24580.2, 0.00259904/step, 0.469993 hours remaining, 211.207031 MB of memory in use. ENERGY: 9349000 636.8257 1897.8127 1834.2239 102.7845 -212931.6432 18020.9137 0.0000 0.0000 34559.5534 -155879.5293 299.1847 -190439.0827 -155777.8079 298.8232 -125.3234 -98.7417 562425.7337 -5.7475 -5.6725 PRESSURE: 9350000 -180.145 23.4923 -116.496 23.4915 -118.671 -62.4796 -116.495 -62.4795 38.1422 GPRESSURE: 9350000 -118.836 -87.7597 -160.403 110.55 -85.1488 0.612667 -96.4864 -112.736 49.5519 PRESSAVG: 9350000 -18.993 -31.2508 4.55054 -31.2508 40.3567 -14.3912 4.55053 -14.3912 -30.4655 GPRESSAVG: 9350000 -19.22 -31.2618 4.27032 -31.2959 40.5544 -14.3652 4.77509 -14.6945 -30.1256 TIMING: 9350000 CPU: 24582.8, 0.00258677/step Wall: 24582.8, 0.00258677/step, 0.467055 hours remaining, 211.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9350000 620.6532 1821.5261 1806.6138 106.3272 -212308.9863 17855.6742 0.0000 0.0000 34537.3494 -155560.8424 298.9925 -190098.1919 -155461.6105 299.4929 -86.8911 -51.4777 564761.6836 -3.0339 -2.9304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9350000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9350000 WRITING COORDINATES TO RESTART FILE AT STEP 9350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9351000 -145.092 23.9399 186.119 23.9402 -402.074 5.15337 186.12 5.15326 -160.771 GPRESSURE: 9351000 -109.396 28.8022 256.29 -9.60821 -390.589 -7.88411 90.2891 -11.4783 -116.939 PRESSAVG: 9351000 11.1725 -5.11753 3.4528 -5.1175 31.0795 -5.00335 3.45284 -5.00332 -39.1133 GPRESSAVG: 9351000 11.5207 -4.85686 4.00095 -5.01302 30.8776 -5.13505 3.20767 -4.92722 -39.2407 TIMING: 9351000 CPU: 24585.4, 0.00260502/step Wall: 24585.4, 0.00260502/step, 0.469626 hours remaining, 211.507812 MB of memory in use. ENERGY: 9351000 634.9365 1908.0130 1811.4432 112.6541 -212616.7858 17834.8747 0.0000 0.0000 34636.2489 -155678.6154 299.8487 -190314.8642 -155577.7827 298.6263 -235.9791 -205.6414 562276.2582 1.0462 1.0525 PRESSURE: 9352000 150.138 -84.4063 13.5689 -84.4069 -187.078 118.928 13.5675 118.928 -12.3852 GPRESSURE: 9352000 214.635 -62.6612 -15.0938 -116.598 -152.268 82.1815 34.0043 68.9853 -3.20133 PRESSAVG: 9352000 9.18564 -14.6108 7.27611 -14.6108 3.57477 15.1495 7.27613 15.1495 1.78466 GPRESSAVG: 9352000 9.05144 -14.6107 6.90192 -14.6709 3.55968 15.3851 7.44778 15.4017 1.83315 TIMING: 9352000 CPU: 24588, 0.00258738/step Wall: 24588, 0.00258738/step, 0.465728 hours remaining, 211.550781 MB of memory in use. ENERGY: 9352000 676.2103 1859.3967 1835.3263 90.2700 -212774.2135 18121.4773 0.0000 0.0000 34659.4809 -155532.0520 300.0498 -190191.5329 -155441.1645 299.5814 -16.4419 19.7218 561970.1106 4.8484 4.8148 LDB: ============= START OF LOAD BALANCING ============== 24592.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24592.1 LDB: =============== DONE WITH MIGRATION ================ 24592.1 LDB: ============= START OF LOAD BALANCING ============== 24592.4 LDB: Largest compute 5797 load 0.024791 is 20.6% of average load 0.120416 LDB: Average compute 0.001361 is 1.1% of average load 0.120416 LDB: TIME 24592.4 LOAD: AVG 0.120416 MAX 0.165154 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.891 MB LDB: TIME 24592.4 LOAD: AVG 0.120416 MAX 0.165154 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 24592.4 LOAD: AVG 0.120416 MAX 0.165154 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24592.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24592.4 PRESSURE: 9353000 143.851 43.3002 -67.4798 43.2998 133.967 104.588 -67.4799 104.589 16.2947 GPRESSURE: 9353000 198.546 -22.015 -139.464 94.0225 175.849 88.957 -36.583 3.8708 -3.44564 PRESSAVG: 9353000 18.0619 -12.3305 -17.1517 -12.3305 15.4488 -14.6137 -17.1518 -14.6137 -6.75723 GPRESSAVG: 9353000 18.0948 -12.3915 -16.7666 -12.0964 15.51 -15.0478 -17.7608 -14.774 -7.00898 TIMING: 9353000 CPU: 24590.6, 0.00259612/step Wall: 24590.6, 0.00259612/step, 0.46658 hours remaining, 212.105469 MB of memory in use. ENERGY: 9353000 614.6942 1889.7534 1844.6220 92.3533 -212636.3582 18336.0231 0.0000 0.0000 34662.3599 -155196.5523 300.0747 -189858.9122 -155097.6766 299.9092 98.0378 123.6500 561443.1970 8.9178 8.8653 PRESSURE: 9354000 77.0447 87.8992 -99.1265 87.8983 -77.6996 20.1648 -99.127 20.1643 -45.4587 GPRESSURE: 9354000 124.425 96.4521 -67.3368 39.0763 -39.5571 75.5115 -83.4568 36.2974 -40.753 PRESSAVG: 9354000 26.3188 13.1257 -31.1769 13.1257 -17.2312 -15.0762 -31.1769 -15.0762 -14.3013 GPRESSAVG: 9354000 26.1752 13.1384 -31.3801 13.2064 -17.0751 -14.7866 -30.634 -14.882 -14.3941 TIMING: 9354000 CPU: 24593.2, 0.00258261/step Wall: 24593.2, 0.00258261/step, 0.463435 hours remaining, 212.105469 MB of memory in use. ENERGY: 9354000 655.4707 1864.4160 1832.6583 104.7120 -212188.4250 17786.3429 0.0000 0.0000 34769.6638 -155175.1613 301.0037 -189944.8251 -155086.5308 300.4574 -15.3712 14.7048 562818.4385 -1.7379 -1.7646 PRESSURE: 9355000 243.535 88.7368 236.419 88.7372 102.366 56.5781 236.42 56.5774 -162.191 GPRESSURE: 9355000 215.872 153.4 282.073 89.3427 168.667 -1.48636 188.92 46.6899 -109.928 PRESSAVG: 9355000 -3.32525 1.02597 18.3101 1.02601 -9.89683 0.101246 18.3101 0.101254 5.90914 GPRESSAVG: 9355000 -3.20159 0.674564 17.9237 0.805502 -9.76868 0.224844 17.514 -0.530476 5.77365 TIMING: 9355000 CPU: 24595.7, 0.00259153/step Wall: 24595.7, 0.00259153/step, 0.464315 hours remaining, 212.230469 MB of memory in use. ENERGY: 9355000 647.1306 1895.2423 1810.3159 106.7826 -212722.4540 18245.3084 0.0000 0.0000 34748.9816 -155268.6927 300.8246 -190017.6743 -155170.5139 301.0420 61.2366 91.5370 562933.3332 -2.4376 -2.3989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9355000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9355000 WRITING COORDINATES TO RESTART FILE AT STEP 9355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9356000 -41.2168 149.465 -94.9232 149.465 -321.441 45.0475 -94.9241 45.047 21.1607 GPRESSURE: 9356000 -25.3441 132.586 -32.8526 182.339 -275.679 -10.2944 -35.5655 111.832 52.9961 PRESSAVG: 9356000 -15.8027 3.28733 -0.0742675 3.28735 4.25268 2.02153 -0.0742855 2.02151 7.23819 GPRESSAVG: 9356000 -15.8694 3.32709 -0.0129378 3.44767 4.21846 1.89458 0.432164 2.19822 7.36254 TIMING: 9356000 CPU: 24598.4, 0.00265717/step Wall: 24598.4, 0.00265717/step, 0.475338 hours remaining, 212.433594 MB of memory in use. ENERGY: 9356000 610.6229 1886.9211 1820.0419 106.4045 -212671.3267 18029.5828 0.0000 0.0000 34486.5516 -155731.2020 298.5527 -190217.7536 -155632.7385 299.7743 -113.8325 -82.6756 563346.7170 -1.4373 -1.4295 LDB: ============= START OF LOAD BALANCING ============== 24602.5 LDB: ============== END OF LOAD BALANCING =============== 24602.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24602.5 LDB: ============= START OF LOAD BALANCING ============== 24602.8 LDB: Largest compute 5797 load 0.025653 is 21.3% of average load 0.120336 LDB: Average compute 0.001358 is 1.1% of average load 0.120336 LDB: TIME 24602.8 LOAD: AVG 0.120336 MAX 0.166614 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.438 MB LDB: TIME 24602.8 LOAD: AVG 0.120336 MAX 0.166614 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: TIME 24602.8 LOAD: AVG 0.120336 MAX 0.166614 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: ============== END OF LOAD BALANCING =============== 24602.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24602.8 PRESSURE: 9357000 -158.588 -105.524 190.993 -105.523 8.86138 -140.606 190.994 -140.607 -236.188 GPRESSURE: 9357000 -131.947 -132.003 163.454 -84.8188 44.7597 -202.202 169.146 -116.537 -207.957 PRESSAVG: 9357000 53.8185 17.3964 22.4989 17.3963 -11.8112 17.6676 22.4989 17.6676 -36.1095 GPRESSAVG: 9357000 53.8629 17.405 21.9072 17.2645 -12.2209 17.6896 22.3723 18.0203 -35.9924 TIMING: 9357000 CPU: 24601, 0.00260236/step Wall: 24601, 0.00260236/step, 0.464811 hours remaining, 211.476562 MB of memory in use. ENERGY: 9357000 646.6902 1887.3412 1849.9016 98.9718 -212991.3367 17986.5447 0.0000 0.0000 34715.7422 -155806.1449 300.5368 -190521.8871 -155720.2255 299.1768 -128.6384 -98.3815 562806.3936 1.9660 1.8832 PRESSURE: 9358000 -5.82548 -13.5165 -18.3493 -13.5172 27.7402 157.638 -18.3506 157.636 326.144 GPRESSURE: 9358000 81.097 62.2516 32.2505 -0.340768 29.3775 64.5586 -63.4872 181.876 349.482 PRESSAVG: 9358000 -13.7309 -11.4833 7.21456 -11.4833 -13.0339 23.3117 7.21456 23.3117 39.5348 GPRESSAVG: 9358000 -13.6521 -11.3322 7.80343 -11.3691 -13.0744 22.9463 7.49841 23.3131 39.2249 TIMING: 9358000 CPU: 24603.6, 0.00258644/step Wall: 24603.6, 0.00258644/step, 0.461249 hours remaining, 211.476562 MB of memory in use. ENERGY: 9358000 630.1139 1900.2666 1827.0488 119.9155 -212627.9027 18109.9624 0.0000 0.0000 34666.8075 -155373.7881 300.1132 -190040.5956 -155276.4505 299.6912 116.0196 153.3190 560577.0717 4.2566 4.1661 PRESSURE: 9359000 17.3543 -64.07 -96.5768 -64.0703 -230.661 -167.259 -96.5765 -167.259 30.7384 GPRESSURE: 9359000 85.3933 -107.096 -103.896 -58.8008 -187.797 -110.79 -91.6851 -151.862 20.3495 PRESSAVG: 9359000 8.39218 19.219 -8.27951 19.219 -15.8921 -18.4979 -8.27951 -18.4979 18.9955 GPRESSAVG: 9359000 8.33409 19.0314 -7.89282 19.0582 -15.9818 -18.3415 -8.22248 -18.3229 19.1857 TIMING: 9359000 CPU: 24606.2, 0.00258861/step Wall: 24606.2, 0.00258861/step, 0.460916 hours remaining, 211.476562 MB of memory in use. ENERGY: 9359000 657.4547 1893.4699 1863.0664 127.0752 -212913.1953 18032.8657 0.0000 0.0000 34649.0764 -155690.1871 299.9597 -190339.2635 -155597.5722 300.0400 -60.8561 -27.3514 563002.4108 3.8319 3.8460 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9360000 WRITING COORDINATES TO RESTART FILE AT STEP 9360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9360000 251.808 136.653 -215.501 136.653 -82.6538 147.575 -215.5 147.575 -59.5203 GPRESSURE: 9360000 285.309 122.397 -116.899 129.467 -55.9779 144.557 -293.965 148.27 -23.2817 PRESSAVG: 9360000 8.01938 -9.94093 -5.57443 -9.94094 10.0227 17.5899 -5.5744 17.5899 -17.6945 GPRESSAVG: 9360000 8.10353 -9.69421 -5.79181 -10.2105 9.93946 17.5384 -6.00783 17.0256 -17.5854 TIMING: 9360000 CPU: 24608.8, 0.00265597/step Wall: 24608.8, 0.00265597/step, 0.472172 hours remaining, 211.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9360000 636.1309 1889.1012 1822.4451 103.0323 -212723.6527 18193.8839 0.0000 0.0000 34632.8513 -155446.2080 299.8193 -190079.0593 -155354.8357 299.2343 36.5445 68.6833 563053.1128 0.1158 0.1525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9360000 WRITING VELOCITIES TO RESTART FILE AT STEP 9360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24613 LDB: ============== END OF LOAD BALANCING =============== 24613 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24613 LDB: ============= START OF LOAD BALANCING ============== 24613.2 LDB: Largest compute 5808 load 0.025282 is 21.0% of average load 0.120345 LDB: Average compute 0.001357 is 1.1% of average load 0.120345 LDB: TIME 24613.2 LOAD: AVG 0.120345 MAX 0.16285 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.246 MB LDB: TIME 24613.2 LOAD: AVG 0.120345 MAX 0.16285 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: TIME 24613.2 LOAD: AVG 0.120345 MAX 0.16285 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: ============== END OF LOAD BALANCING =============== 24613.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24613.3 PRESSURE: 9361000 54.4238 29.1096 101.527 29.1097 -168.797 75.624 101.528 75.6215 -10.2993 GPRESSURE: 9361000 39.2429 58.3047 158.341 49.9769 -113.554 106.493 118.309 13.4158 44.5929 PRESSAVG: 9361000 25.642 -17.2771 -20.5663 -17.2771 -30.3167 24.2249 -20.5664 24.2249 -5.11089 GPRESSAVG: 9361000 25.4858 -17.7235 -20.3966 -16.9843 -29.8222 24.4009 -20.4656 23.9844 -5.6521 TIMING: 9361000 CPU: 24611.4, 0.00260529/step Wall: 24611.4, 0.00260529/step, 0.462439 hours remaining, 211.976562 MB of memory in use. ENERGY: 9361000 639.8187 1929.2257 1823.6582 110.4248 -212605.0564 18058.1871 0.0000 0.0000 34361.6644 -155682.0775 297.4716 -190043.7419 -155599.7239 299.5129 -41.5576 -9.9060 562050.4488 -3.2619 -3.3295 PRESSURE: 9362000 81.1049 -89.7027 -38.4372 -89.7044 -135.918 130.291 -38.4374 130.293 99.0427 GPRESSURE: 9362000 109.256 -71.9166 -49.3754 -168.481 -41.9315 95.7117 -25.3434 74.2454 77.9227 PRESSAVG: 9362000 14.1097 -31.8131 -5.88185 -31.8131 -49.4631 0.081371 -5.88185 0.0813633 51.8337 GPRESSAVG: 9362000 14.0673 -31.73 -5.8921 -31.9262 -49.2022 -0.160678 -6.13841 0.349277 51.7015 TIMING: 9362000 CPU: 24614, 0.00258032/step Wall: 24614, 0.00258032/step, 0.457289 hours remaining, 212.304688 MB of memory in use. ENERGY: 9362000 687.1289 1863.9771 1858.6876 101.1285 -213097.4371 18302.8048 0.0000 0.0000 34630.4805 -155653.2297 299.7987 -190283.7103 -155559.8861 299.7129 14.7431 48.4158 561041.5788 5.4934 5.5222 PRESSURE: 9363000 -86.702 -17.0832 35.1561 -17.0819 -238.892 57.6712 35.156 57.6709 -366.577 GPRESSURE: 9363000 -65.0987 -43.42 -2.77406 66.7762 -209.71 69.5644 68.232 19.1752 -321.978 PRESSAVG: 9363000 -5.83954 -13.9693 14.1931 -13.9693 -15.1288 4.70236 14.1931 4.70236 17.8194 GPRESSAVG: 9363000 -5.54685 -13.6973 13.745 -14.074 -15.4465 4.72777 14.4998 4.70482 17.9403 TIMING: 9363000 CPU: 24616.6, 0.0025846/step Wall: 24616.6, 0.0025846/step, 0.457331 hours remaining, 212.316406 MB of memory in use. ENERGY: 9363000 704.1562 1876.5803 1825.2680 98.8318 -212443.0449 17864.7850 0.0000 0.0000 34357.6010 -155715.8226 297.4364 -190073.4236 -155623.4516 299.6179 -230.7235 -198.9289 563583.3648 -1.0496 -1.0177 PRESSURE: 9364000 -47.9389 72.4823 122.093 72.4835 248.462 95.1452 122.093 95.1454 -148.227 GPRESSURE: 9364000 8.04452 38.7216 55.4757 61.3362 279.934 121.992 160.8 64.1034 -139.571 PRESSAVG: 9364000 -13.4372 -15.9449 -7.46351 -15.9449 23.609 28.7391 -7.46348 28.7391 -13.0118 GPRESSAVG: 9364000 -13.4702 -16.3503 -7.16091 -15.7963 23.3417 28.3246 -7.48854 28.9976 -12.8559 TIMING: 9364000 CPU: 24619.2, 0.00258787/step Wall: 24619.2, 0.00258787/step, 0.45719 hours remaining, 212.316406 MB of memory in use. ENERGY: 9364000 636.4876 1846.1619 1838.3191 110.2691 -212567.1985 17938.2851 0.0000 0.0000 34691.6321 -155506.0436 300.3281 -190197.6757 -155406.5276 299.5155 17.4321 49.4691 562364.6786 -0.9467 -0.9948 LDB: ============= START OF LOAD BALANCING ============== 24623.3 LDB: ============== END OF LOAD BALANCING =============== 24623.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24623.3 LDB: ============= START OF LOAD BALANCING ============== 24623.6 LDB: Largest compute 5809 load 0.026441 is 22.0% of average load 0.120336 LDB: Average compute 0.001359 is 1.1% of average load 0.120336 LDB: TIME 24623.6 LOAD: AVG 0.120336 MAX 0.164883 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.402 MB LDB: TIME 24623.6 LOAD: AVG 0.120336 MAX 0.164883 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: TIME 24623.6 LOAD: AVG 0.120336 MAX 0.164883 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: ============== END OF LOAD BALANCING =============== 24623.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24623.6 PRESSURE: 9365000 -3.91908 94.7846 -36.6438 94.7851 -99.4925 50.9662 -36.6434 50.9679 -36.3774 GPRESSURE: 9365000 -11.5037 24.5224 4.34957 147.651 -70.2415 8.1605 -101.759 114.775 37.0916 PRESSAVG: 9365000 1.06006 5.14083 2.89871 5.14088 6.12809 8.70755 2.89871 8.7075 -7.06096 GPRESSAVG: 9365000 1.09681 5.1748 2.66205 5.62259 6.29808 9.07182 2.81366 8.84732 -6.98976 TIMING: 9365000 CPU: 24621.8, 0.00259676/step Wall: 24621.8, 0.00259676/step, 0.458039 hours remaining, 212.144531 MB of memory in use. ENERGY: 9365000 665.4658 1855.3848 1832.1283 100.2271 -212509.5117 17965.4085 0.0000 0.0000 34484.9080 -155605.9892 298.5385 -190090.8972 -155516.6570 299.8002 -46.5963 -14.8845 562202.0457 0.0424 0.1350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9365000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9365000 WRITING COORDINATES TO RESTART FILE AT STEP 9365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9366000 -93.6742 149.441 97.2874 149.441 -181.692 -89.0574 97.2878 -89.0577 -353.201 GPRESSURE: 9366000 -120.104 173.982 24.4383 160.999 -113.831 -81.3874 113.409 -30.2702 -291.108 PRESSAVG: 9366000 17.3371 14.6631 -37.0108 14.6631 -12.9116 -13.2752 -37.0108 -13.2752 -6.08053 GPRESSAVG: 9366000 17.1909 14.8727 -36.7328 14.1105 -12.7347 -13.3374 -37.1069 -13.7784 -6.08949 TIMING: 9366000 CPU: 24624.4, 0.00260447/step Wall: 24624.4, 0.00260447/step, 0.458676 hours remaining, 212.199219 MB of memory in use. ENERGY: 9366000 622.6392 1903.3523 1829.8595 109.5639 -212740.0691 17886.4913 0.0000 0.0000 34557.1565 -155831.0065 299.1640 -190388.1630 -155734.6094 299.0484 -209.5222 -175.0146 561161.9941 -0.5517 -0.5444 PRESSURE: 9367000 -77.2231 -87.351 1.36737 -87.3516 246.972 121.422 1.36716 121.42 381.598 GPRESSURE: 9367000 -16.2364 -56.4057 63.0488 -124.667 265.335 58.9767 24.2149 36.5424 402.642 PRESSAVG: 9367000 -7.6878 -18.3763 32.9275 -18.3763 -27.9338 14.1544 32.9276 14.1544 39.4501 GPRESSAVG: 9367000 -7.50039 -18.7738 32.6885 -18.1976 -27.9147 14.1289 33.3878 14.1033 39.3316 TIMING: 9367000 CPU: 24627, 0.00258324/step Wall: 24627, 0.00258324/step, 0.454219 hours remaining, 212.214844 MB of memory in use. ENERGY: 9367000 640.0563 1913.9058 1848.1318 104.5711 -213238.1987 18417.1430 0.0000 0.0000 34649.6525 -155664.7383 299.9647 -190314.3908 -155564.7661 299.2800 183.7823 217.2467 562406.4474 1.2762 1.3055 PRESSURE: 9368000 127.869 76.8574 -71.1464 76.857 54.2867 98.2361 -71.147 98.2365 9.95087 GPRESSURE: 9368000 129.924 76.2999 -81.4313 61.7031 118.821 85.7304 67.8138 64.331 31.581 PRESSAVG: 9368000 -21.4757 -25.6173 18.6654 -25.6173 2.62404 -19.2666 18.6654 -19.2666 22.1895 GPRESSAVG: 9368000 -21.3839 -25.3831 18.5606 -25.4032 2.40351 -18.9606 18.8135 -19.3173 22.386 TIMING: 9368000 CPU: 24629.6, 0.00258541/step Wall: 24629.6, 0.00258541/step, 0.453883 hours remaining, 212.214844 MB of memory in use. ENERGY: 9368000 606.9155 1893.2363 1845.2615 95.7099 -212841.9667 18212.2505 0.0000 0.0000 34704.5458 -155484.0472 300.4399 -190188.5930 -155380.9664 299.7279 64.0356 93.4421 562974.9996 1.1126 1.1352 LDB: ============= START OF LOAD BALANCING ============== 24633.7 LDB: ============== END OF LOAD BALANCING =============== 24633.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24633.7 LDB: ============= START OF LOAD BALANCING ============== 24634 LDB: Largest compute 5809 load 0.026873 is 22.3% of average load 0.120369 LDB: Average compute 0.001353 is 1.1% of average load 0.120369 LDB: TIME 24634 LOAD: AVG 0.120369 MAX 0.164276 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.109 MB LDB: TIME 24634 LOAD: AVG 0.120369 MAX 0.164276 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.109 MB LDB: TIME 24634 LOAD: AVG 0.120369 MAX 0.164276 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24634 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24634 PRESSURE: 9369000 -74.7744 5.77704 -110.686 5.77635 -27.2633 -1.54434 -110.686 -1.54388 -87.3574 GPRESSURE: 9369000 -92.6612 17.5791 -128.712 -22.3927 -34.2867 -103.553 -78.9341 -15.7401 23.0422 PRESSAVG: 9369000 24.5934 44.0994 14.8274 44.0994 -9.07376 -23.7814 14.8274 -23.7813 -1.71652 GPRESSAVG: 9369000 24.6114 44.0338 14.8498 43.5145 -8.90253 -24.0743 14.6534 -23.6169 -1.79666 TIMING: 9369000 CPU: 24632.2, 0.00259427/step Wall: 24632.2, 0.00259427/step, 0.454718 hours remaining, 211.593750 MB of memory in use. ENERGY: 9369000 667.5336 1892.6896 1846.5113 108.0487 -212903.4260 17982.8614 0.0000 0.0000 34580.4170 -155825.3644 299.3653 -190405.7815 -155733.1616 299.9390 -63.1317 -34.6353 559752.2613 4.6010 4.6374 PRESSURE: 9370000 -235.508 51.1286 54.0646 51.1291 -213.099 -12.1219 54.0635 -12.123 -265.786 GPRESSURE: 9370000 -202.788 53.9958 76.311 115.257 -230.511 51.9609 60.0271 -73.5129 -194.938 PRESSAVG: 9370000 -15.0623 13.8535 -2.67833 13.8535 12.0331 -9.00054 -2.67834 -9.00053 -8.09755 GPRESSAVG: 9370000 -14.7748 13.2893 -2.40126 14.2585 12.2351 -9.3709 -3.33857 -8.84924 -8.26135 TIMING: 9370000 CPU: 24634.7, 0.00258705/step Wall: 24634.7, 0.00258705/step, 0.452733 hours remaining, 211.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9370000 627.6414 1809.3883 1841.3305 111.3643 -212820.2069 18062.7168 0.0000 0.0000 34602.9553 -155764.8103 299.5604 -190367.7656 -155669.9517 299.2718 -238.1311 -209.4125 565518.0681 -3.7089 -3.6004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9370000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9370000 WRITING COORDINATES TO RESTART FILE AT STEP 9370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9371000 -169.64 -33.3263 4.86648 -33.3261 -176.508 55.1873 4.86693 55.1877 -167.184 GPRESSURE: 9371000 -185.953 57.2972 61.3357 -20.1913 -87.8804 131.57 1.12254 9.56376 -151.347 PRESSAVG: 9371000 -14.197 -18.8478 -1.21622 -18.8478 20.253 10.0508 -1.2162 10.0508 -6.12343 GPRESSAVG: 9371000 -14.4117 -18.197 -1.35353 -18.8362 20.0229 10.5389 -0.381893 9.98354 -5.65692 TIMING: 9371000 CPU: 24637.4, 0.00265025/step Wall: 24637.4, 0.00265025/step, 0.463058 hours remaining, 211.593750 MB of memory in use. ENERGY: 9371000 602.7277 1927.4811 1837.8375 100.0242 -213176.3004 17997.9260 0.0000 0.0000 34766.0568 -155944.2471 300.9724 -190710.3038 -155850.7601 299.4640 -171.1107 -141.7268 561617.7228 -0.0225 -0.0152 PRESSURE: 9372000 75.2056 -151.706 222.119 -151.706 -119.853 68.2113 222.119 68.2118 -203.095 GPRESSURE: 9372000 57.9382 -181.24 264.762 -73.1922 -66.4207 35.1493 186.899 62.7633 -143.115 PRESSAVG: 9372000 38.5883 -12.0822 10.1766 -12.0822 -35.1023 30.3181 10.1766 30.3181 12.83 GPRESSAVG: 9372000 38.8358 -12.4609 9.96622 -11.8614 -35.1207 29.6867 9.85565 30.581 12.9462 TIMING: 9372000 CPU: 24640, 0.00259276/step Wall: 24640, 0.00259276/step, 0.452292 hours remaining, 211.593750 MB of memory in use. ENERGY: 9372000 624.4231 1866.7753 1858.3079 97.8520 -212679.6856 18018.6103 0.0000 0.0000 34614.9442 -155598.7728 299.6642 -190213.7170 -155504.0304 299.6224 -82.5807 -50.5326 563602.5773 5.4387 5.5538 LDB: ============= START OF LOAD BALANCING ============== 24644.1 LDB: ============== END OF LOAD BALANCING =============== 24644.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24644.1 LDB: ============= START OF LOAD BALANCING ============== 24644.4 LDB: Largest compute 5808 load 0.026066 is 21.6% of average load 0.120414 LDB: Average compute 0.001344 is 1.1% of average load 0.120414 LDB: TIME 24644.4 LOAD: AVG 0.120414 MAX 0.166916 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.055 MB LDB: TIME 24644.4 LOAD: AVG 0.120414 MAX 0.166916 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.055 MB LDB: TIME 24644.4 LOAD: AVG 0.120414 MAX 0.166916 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.055 MB LDB: ============== END OF LOAD BALANCING =============== 24644.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24644.4 PRESSURE: 9373000 -180.965 82.069 56.564 82.0682 16.5867 66.2351 56.5641 66.234 -224.839 GPRESSURE: 9373000 -128.778 69.9206 34.9146 36.3783 39.6689 22.0939 3.78356 83.0082 -187.401 PRESSAVG: 9373000 -22.6862 -13.6907 4.25831 -13.6908 21.1784 4.76212 4.25832 4.76214 1.15698 GPRESSAVG: 9373000 -22.6281 -13.6088 4.23219 -14.1091 21.0985 5.11243 4.33462 4.41551 0.858693 TIMING: 9373000 CPU: 24642.6, 0.00261362/step Wall: 24642.6, 0.00261362/step, 0.455205 hours remaining, 213.390625 MB of memory in use. ENERGY: 9373000 583.0667 1927.0063 1850.1109 108.9824 -212866.8052 18142.8857 0.0000 0.0000 34571.9334 -155682.8199 299.2919 -190254.7532 -155587.9673 298.7041 -129.7392 -92.1699 564379.3826 -0.1170 -0.2237 PRESSURE: 9374000 -277.057 -6.5942 54.789 -6.59438 -307.169 -42.8371 54.7886 -42.8383 -394.931 GPRESSURE: 9374000 -231.49 37.4046 70.8871 -72.9857 -279.43 -73.5513 45.7058 -98.6981 -382.735 PRESSAVG: 9374000 -46.3013 -21.3374 -11.8074 -21.3374 55.4402 -18.4226 -11.8074 -18.4226 -8.13955 GPRESSAVG: 9374000 -46.3737 -21.259 -11.5216 -21.3462 55.3496 -18.0237 -11.9415 -18.566 -7.84765 TIMING: 9374000 CPU: 24645.2, 0.0025997/step Wall: 24645.2, 0.0025997/step, 0.45206 hours remaining, 213.460938 MB of memory in use. ENERGY: 9374000 657.2011 1911.6536 1821.7570 106.1333 -212172.2648 17706.0028 0.0000 0.0000 34450.5816 -155518.9355 298.2413 -189969.5171 -155419.4953 299.6811 -326.3858 -297.8851 564235.6024 0.3331 0.3761 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9375000 WRITING COORDINATES TO RESTART FILE AT STEP 9375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9375000 -44.4284 5.20801 11.8235 5.20645 -122.339 184.991 11.8232 184.991 -49.9365 GPRESSURE: 9375000 -43.0454 -39.0428 31.0195 -18.9245 -99.4031 134.82 -36.1915 145.356 22.8874 PRESSAVG: 9375000 -0.25495 16.1762 -6.11426 16.1762 -1.19419 -0.554435 -6.11427 -0.554453 -7.38099 GPRESSAVG: 9375000 -0.299386 16.2204 -5.85572 16.0152 -1.20459 -0.968628 -6.12216 -0.310992 -7.38859 TIMING: 9375000 CPU: 24647.8, 0.00261879/step Wall: 24647.8, 0.00261879/step, 0.454651 hours remaining, 213.460938 MB of memory in use. ENERGY: 9375000 663.6680 1898.9831 1852.0357 92.4953 -213196.8432 18132.1121 0.0000 0.0000 34752.3490 -155805.2001 300.8538 -190557.5491 -155708.6802 299.1813 -72.2346 -39.8537 563755.4029 -2.9434 -2.9642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9375000 WRITING VELOCITIES TO RESTART FILE AT STEP 9375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9376000 187.732 -17.2876 22.5137 -17.2864 -2.34715 0.564058 22.5131 0.564057 -2.38677 GPRESSURE: 9376000 231.826 11.2699 11.8077 -97.2639 -20.0715 139.816 83.1194 -123.045 68.8473 PRESSAVG: 9376000 -23.8479 -8.81842 10.5061 -8.81838 1.84096 -4.04877 10.506 -4.04877 30.3122 GPRESSAVG: 9376000 -23.8606 -8.77973 10.3155 -8.71488 1.74841 -3.6142 11.0592 -4.13924 30.3848 TIMING: 9376000 CPU: 24650.4, 0.00260073/step Wall: 24650.4, 0.00260073/step, 0.450792 hours remaining, 213.460938 MB of memory in use. ENERGY: 9376000 630.7354 1899.1637 1836.2366 103.9296 -212975.2828 18285.6917 0.0000 0.0000 34310.9661 -155908.5597 297.0327 -190219.5259 -155813.7669 298.6337 60.9993 93.5340 562169.2911 2.7684 2.7575 LDB: ============= START OF LOAD BALANCING ============== 24654.6 LDB: ============== END OF LOAD BALANCING =============== 24654.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24654.6 LDB: ============= START OF LOAD BALANCING ============== 24654.8 LDB: Largest compute 5809 load 0.026103 is 21.7% of average load 0.120384 LDB: Average compute 0.001356 is 1.1% of average load 0.120384 LDB: TIME 24654.8 LOAD: AVG 0.120384 MAX 0.165678 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.883 MB LDB: TIME 24654.8 LOAD: AVG 0.120384 MAX 0.165678 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 24654.8 LOAD: AVG 0.120384 MAX 0.165678 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: ============== END OF LOAD BALANCING =============== 24654.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24654.8 PRESSURE: 9377000 -233.421 43.4733 93.3237 43.4737 -128.053 3.13118 93.3241 3.13121 147.897 GPRESSURE: 9377000 -224.457 4.75397 101.772 -21.0947 -73.5128 -0.0213271 93.0796 -87.2032 184.988 PRESSAVG: 9377000 -38.8812 -16.6431 -31.5581 -16.643 20.2173 -19.5998 -31.5581 -19.5998 11.2762 GPRESSAVG: 9377000 -38.8389 -16.9721 -31.491 -16.3999 20.4323 -19.5061 -32.044 -19.5261 10.9515 TIMING: 9377000 CPU: 24653, 0.00260389/step Wall: 24653, 0.00260389/step, 0.450617 hours remaining, 211.914062 MB of memory in use. ENERGY: 9377000 654.2396 1896.3203 1823.4612 97.5560 -213185.8986 18265.2695 0.0000 0.0000 34539.1973 -155909.8546 299.0085 -190449.0519 -155811.8678 298.4756 -71.1921 -37.6606 562137.4937 -2.4626 -2.4850 PRESSURE: 9378000 70.9411 -75.6774 -168.661 -75.6774 122.355 4.85214 -168.661 4.85214 -18.2386 GPRESSURE: 9378000 131.035 -126.468 -124.837 -88.5952 80.1573 -8.8273 -142.921 -13.9058 56.1901 PRESSAVG: 9378000 -12.0361 -20.6058 -33.1977 -20.6058 45.0588 18.863 -33.1976 18.863 -15.368 GPRESSAVG: 9378000 -12.0432 -20.5725 -33.0499 -21.0678 44.8774 18.539 -33.0909 19.2479 -15.1652 TIMING: 9378000 CPU: 24655.6, 0.00259418/step Wall: 24655.6, 0.00259418/step, 0.448216 hours remaining, 212.117188 MB of memory in use. ENERGY: 9378000 657.6617 1808.3561 1863.8201 111.0670 -212912.1553 18151.4414 0.0000 0.0000 34636.4991 -155683.3098 299.8508 -190319.8089 -155586.8995 298.3310 58.3524 89.1274 561319.0304 5.8849 5.8897 PRESSURE: 9379000 77.7449 60.8077 -101.483 60.8078 -1.84702 187.132 -101.483 187.132 148.265 GPRESSURE: 9379000 97.4206 86.0182 -4.16206 73.9812 37.9734 242.743 -16.252 125.309 188.502 PRESSAVG: 9379000 -2.72677 -14.1656 -22.261 -14.1655 35.4108 14.4949 -22.261 14.4949 -35.8323 GPRESSAVG: 9379000 -2.72899 -13.8305 -22.9397 -14.0952 35.4259 14.0782 -21.9037 14.1836 -35.7157 TIMING: 9379000 CPU: 24658.2, 0.0025907/step Wall: 24658.2, 0.0025907/step, 0.446897 hours remaining, 212.117188 MB of memory in use. ENERGY: 9379000 665.6458 1884.5972 1867.7013 108.3343 -212914.0870 18218.2024 0.0000 0.0000 34447.5418 -155722.0642 298.2150 -190169.6060 -155628.2910 299.5142 74.7209 107.9654 561408.4487 -1.0494 -1.0063 PRESSURE: 9380000 -209.727 -34.3031 -3.16314 -34.3039 -442.685 110.721 -3.16232 110.721 121.881 GPRESSURE: 9380000 -149.841 41.9466 -159.987 -14.2532 -386.523 120.566 40.7669 117.917 106.343 PRESSAVG: 9380000 8.40413 7.75537 1.63844 7.75536 -5.93653 -28.3792 1.63843 -28.3792 -11.9076 GPRESSAVG: 9380000 8.46199 7.47488 1.81112 7.90219 -5.63864 -27.9461 1.55061 -28.5595 -12.1778 TIMING: 9380000 CPU: 24660.8, 0.00258877/step Wall: 24660.8, 0.00258877/step, 0.445844 hours remaining, 212.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9380000 611.0889 1878.7050 1860.1326 106.0494 -213005.6490 18019.4085 0.0000 0.0000 34564.9626 -155965.3019 299.2315 -190530.2645 -155873.2162 299.0167 -176.8432 -143.3405 563266.1468 -3.1467 -3.1182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9380000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9380000 WRITING COORDINATES TO RESTART FILE AT STEP 9380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24665 LDB: ============== END OF LOAD BALANCING =============== 24665 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24665 LDB: ============= START OF LOAD BALANCING ============== 24665.2 LDB: Largest compute 5809 load 0.025087 is 20.8% of average load 0.120379 LDB: Average compute 0.001352 is 1.1% of average load 0.120379 LDB: TIME 24665.2 LOAD: AVG 0.120379 MAX 0.167398 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.402 MB LDB: TIME 24665.2 LOAD: AVG 0.120379 MAX 0.167398 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: TIME 24665.2 LOAD: AVG 0.120379 MAX 0.167398 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.402 MB LDB: ============== END OF LOAD BALANCING =============== 24665.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24665.2 PRESSURE: 9381000 419.826 45.9112 28.2346 45.9118 244.013 -55.8384 28.234 -55.8385 239.459 GPRESSURE: 9381000 421.348 -38.0147 -7.23433 -8.6955 305.155 -169.854 -25.8073 -20.4843 294.511 PRESSAVG: 9381000 -6.49839 32.3709 -12.8409 32.371 34.4769 1.2957 -12.8409 1.29566 -19.3113 GPRESSAVG: 9381000 -6.26497 32.4927 -12.978 32.5996 34.07 1.44294 -12.7669 1.24043 -19.1353 TIMING: 9381000 CPU: 24663.4, 0.00262692/step Wall: 24663.4, 0.00262692/step, 0.451684 hours remaining, 211.460938 MB of memory in use. ENERGY: 9381000 630.4287 1865.7295 1849.3511 113.2897 -213334.6117 18443.7234 0.0000 0.0000 34341.9967 -156090.0926 297.3013 -190432.0892 -155992.7038 298.7730 301.0995 340.3381 560321.9638 2.8891 2.8899 PRESSURE: 9382000 132.495 -65.7628 194.65 -65.7623 54.092 68.7099 194.65 68.708 22.344 GPRESSURE: 9382000 99.5411 -27.2159 215.461 -50.3913 135.909 125.919 106.105 39.8079 56.5762 PRESSAVG: 9382000 -9.74565 27.3112 23.5657 27.3113 -4.02267 -26.1462 23.5657 -26.1461 7.19837 GPRESSAVG: 9382000 -10.2079 27.1402 23.9602 27.4721 -3.91872 -26.3109 22.9689 -26.0513 7.28957 TIMING: 9382000 CPU: 24666, 0.00259235/step Wall: 24666, 0.00259235/step, 0.445021 hours remaining, 211.460938 MB of memory in use. ENERGY: 9382000 597.0779 1946.2233 1876.7453 103.0180 -212643.1312 17953.4363 0.0000 0.0000 34624.3434 -155542.2869 299.7456 -190166.6303 -155444.8227 299.3432 69.6436 97.3419 561445.2323 -2.1900 -2.2790 PRESSURE: 9383000 51.2575 170.459 80.1827 170.458 -85.8447 -190.946 80.1829 -190.946 -278.554 GPRESSURE: 9383000 45.1471 183.67 6.89472 114.921 -35.1929 -132.266 130.426 -241.265 -227.459 PRESSAVG: 9383000 42.253 -6.17358 40.6768 -6.17354 -23.2319 -21.2464 40.6768 -21.2464 -11.0698 GPRESSAVG: 9383000 42.2235 -6.18432 40.5536 -6.37435 -23.3097 -21.3896 41.4545 -20.9748 -10.8646 TIMING: 9383000 CPU: 24668.6, 0.00259804/step Wall: 24668.6, 0.00259804/step, 0.445275 hours remaining, 211.460938 MB of memory in use. ENERGY: 9383000 629.2435 1925.3685 1861.5476 105.3990 -212258.3318 17808.2945 0.0000 0.0000 34790.3687 -155138.1100 301.1829 -189928.4787 -155035.5642 300.6006 -104.3802 -72.5016 563641.6417 2.6505 2.6831 PRESSURE: 9384000 5.82809 -95.7325 124.782 -95.7316 -190.341 -147.395 124.783 -147.394 173.138 GPRESSURE: 9384000 85.8126 -112.769 323.38 9.56198 -165.192 -114.359 62.0737 -128.735 167.309 PRESSAVG: 9384000 -10.4822 19.6676 24.3072 19.6676 -6.13808 -4.90858 24.3072 -4.90853 29.5092 GPRESSAVG: 9384000 -10.4084 19.5743 24.6512 19.6746 -6.1785 -5.00092 23.7172 -5.12196 29.6469 TIMING: 9384000 CPU: 24671.2, 0.00258365/step Wall: 24671.2, 0.00258365/step, 0.442091 hours remaining, 211.460938 MB of memory in use. ENERGY: 9384000 650.0326 1867.7454 1845.4092 111.2012 -212436.8746 18106.2538 0.0000 0.0000 34770.0627 -155086.1697 301.0071 -189856.2324 -154991.7450 300.6412 -3.7914 29.3100 562062.0439 4.2963 4.3534 LDB: ============= START OF LOAD BALANCING ============== 24675.3 LDB: ============== END OF LOAD BALANCING =============== 24675.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24675.3 LDB: ============= START OF LOAD BALANCING ============== 24675.6 LDB: Largest compute 5797 load 0.025274 is 21.0% of average load 0.120337 LDB: Average compute 0.001351 is 1.1% of average load 0.120337 LDB: TIME 24675.6 LOAD: AVG 0.120337 MAX 0.164943 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.625 MB LDB: TIME 24675.6 LOAD: AVG 0.120337 MAX 0.164943 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.648 MB LDB: TIME 24675.6 LOAD: AVG 0.120337 MAX 0.164943 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24675.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24675.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9385000 WRITING COORDINATES TO RESTART FILE AT STEP 9385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9385000 -83.4573 30.0613 -137.786 30.0608 -177.155 -26.7083 -137.785 -26.7084 -17.7888 GPRESSURE: 9385000 -39.5289 -49.9362 -102.542 139.09 -124.648 -75.3098 -128.425 -18.0524 0.0600394 PRESSAVG: 9385000 -13.5175 -32.4793 32.6597 -32.4793 15.5942 -29.1113 32.6597 -29.1113 0.342423 GPRESSAVG: 9385000 -13.6303 -32.4965 32.4982 -32.5115 15.5631 -28.8144 32.6699 -29.3192 0.257443 TIMING: 9385000 CPU: 24673.9, 0.00266755/step Wall: 24673.9, 0.00266755/step, 0.455706 hours remaining, 211.476562 MB of memory in use. ENERGY: 9385000 652.4834 1890.5637 1802.8869 109.7865 -212601.5624 18053.3131 0.0000 0.0000 34583.6651 -155508.8637 299.3934 -190092.5288 -155417.7908 300.8051 -92.8004 -54.7056 561925.5792 0.8064 0.7301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9385000 PRESSURE: 9386000 -112.125 46.2489 -80.9359 46.2491 26.1334 -1.2838 -80.9352 -1.28235 -33.3011 GPRESSURE: 9386000 -17.8813 62.0078 -88.7973 49.8471 2.92987 37.3986 -85.26 33.6256 -22.549 PRESSAVG: 9386000 -2.9655 -22.6812 -8.93994 -22.6812 12.1424 1.17155 -8.93992 1.17156 -12.7173 GPRESSAVG: 9386000 -3.06346 -22.9109 -9.12092 -23.1413 12.0032 0.8865 -8.46101 1.455 -12.5001 TIMING: 9386000 CPU: 24676.5, 0.00258787/step Wall: 24676.5, 0.00258787/step, 0.441376 hours remaining, 211.476562 MB of memory in use. ENERGY: 9386000 623.9704 1838.5256 1833.0512 112.0755 -212779.4757 18137.7075 0.0000 0.0000 34448.3208 -155785.8246 298.2218 -190234.1454 -155695.9817 299.4289 -39.7642 -12.5002 562669.3760 -1.1801 -1.1868 PRESSURE: 9387000 -327.389 106.218 47.6015 106.218 -222.261 -19.7793 47.6021 -19.7787 -316.579 GPRESSURE: 9387000 -325.577 94.3132 84.0866 23.9345 -179.981 -9.65038 37.3547 17.9271 -271.57 PRESSAVG: 9387000 13.4363 3.76879 -0.237971 3.7688 -11.8688 28.899 -0.23791 28.899 -12.884 GPRESSAVG: 9387000 13.3725 3.98592 -0.157979 3.78329 -11.9764 28.5864 -0.452173 28.9569 -12.9079 TIMING: 9387000 CPU: 24679, 0.00258846/step Wall: 24679, 0.00258846/step, 0.440757 hours remaining, 211.476562 MB of memory in use. ENERGY: 9387000 659.9401 1803.4190 1830.6436 101.4426 -212373.8417 17735.2070 0.0000 0.0000 34381.3319 -155861.8575 297.6418 -190243.1894 -155762.3547 299.4307 -288.7432 -259.0427 562814.5949 -3.7722 -3.8373 PRESSURE: 9388000 138.583 -41.7213 -108.027 -41.7203 -283.45 50.0228 -108.027 50.0214 -165.024 GPRESSURE: 9388000 148.602 -57.2717 -30.3614 -42.0348 -254.115 77.4488 -97.1604 108.792 -99.6241 PRESSAVG: 9388000 -2.23593 -20.1449 1.8181 -20.1448 -8.85951 37.7611 1.81804 37.7611 32.9104 GPRESSAVG: 9388000 -2.07709 -20.0686 1.96515 -19.8228 -8.84895 38.4124 1.99533 37.4465 33.0703 TIMING: 9388000 CPU: 24681.6, 0.00258463/step Wall: 24681.6, 0.00258463/step, 0.439387 hours remaining, 211.476562 MB of memory in use. ENERGY: 9388000 624.9483 1853.5742 1838.1460 95.0716 -212460.0145 17863.3729 0.0000 0.0000 34579.4368 -155605.4647 299.3568 -190184.9015 -155512.6073 298.8628 -103.2971 -68.3790 563562.8776 7.2717 7.3814 LDB: ============= START OF LOAD BALANCING ============== 24685.8 LDB: ============== END OF LOAD BALANCING =============== 24685.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24685.8 LDB: ============= START OF LOAD BALANCING ============== 24686 LDB: Largest compute 5797 load 0.025949 is 21.6% of average load 0.120345 LDB: Average compute 0.001346 is 1.1% of average load 0.120345 LDB: TIME 24686 LOAD: AVG 0.120345 MAX 0.164851 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 24686 LOAD: AVG 0.120345 MAX 0.164851 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 24686 LOAD: AVG 0.120345 MAX 0.164851 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24686 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24686 PRESSURE: 9389000 30.6204 -120.222 48.5712 -120.222 -179.247 -122.338 48.5717 -122.336 110.813 GPRESSURE: 9389000 -18.4791 -97.0441 2.47784 -23.3495 -110.545 -82.1106 65.4628 -85.6831 186.156 PRESSAVG: 9389000 -12.7853 -2.13802 -9.18999 -2.13798 13.8401 -15.7535 -9.18999 -15.7535 -1.19885 GPRESSAVG: 9389000 -12.6349 -2.0257 -9.042 -1.97576 14.0614 -15.8485 -9.30896 -15.8271 -1.33632 TIMING: 9389000 CPU: 24684.2, 0.00259944/step Wall: 24684.2, 0.00259944/step, 0.441183 hours remaining, 210.308594 MB of memory in use. ENERGY: 9389000 630.8146 1862.4998 1854.8849 104.3451 -213146.4881 18179.1523 0.0000 0.0000 34583.1177 -155931.6737 299.3887 -190514.7915 -155836.5649 299.0975 -12.6046 19.0439 560716.2704 -0.0480 0.0301 PRESSURE: 9390000 -117.449 -98.2812 -7.95377 -98.2821 -53.8072 154.989 -7.95503 154.986 66.5584 GPRESSURE: 9390000 -108.691 -26.6891 -55.8862 -66.7668 -13.1101 106.643 -22.2652 156.579 102.604 PRESSAVG: 9390000 10.2966 0.403003 -18.0272 0.40301 9.15972 -12.6597 -18.0272 -12.6597 -25.2914 GPRESSAVG: 9390000 10.3884 0.655399 -17.5176 0.22538 8.93726 -12.7276 -18.176 -12.7428 -25.5833 TIMING: 9390000 CPU: 24686.8, 0.0025824/step Wall: 24686.8, 0.0025824/step, 0.437573 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9390000 633.1752 1881.6406 1827.4361 115.7060 -213074.4428 18263.8327 0.0000 0.0000 34416.9570 -155935.6952 297.9502 -190352.6523 -155840.7340 298.2012 -34.8993 -6.3993 562828.3573 -1.9450 -2.0859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9390000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9390000 WRITING COORDINATES TO RESTART FILE AT STEP 9390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9391000 269.272 -19.6692 98.3973 -19.6694 306.316 148.74 98.3975 148.741 -31.9209 GPRESSURE: 9391000 276.159 -92.1226 47.0428 10.7135 354.031 180.366 119.919 167.86 2.0242 PRESSAVG: 9391000 -3.25087 -14.6155 2.37697 -14.6155 -3.09884 -16.2846 2.37698 -16.2846 13.6311 GPRESSAVG: 9391000 -3.47354 -14.8517 2.4022 -14.7511 -3.03719 -16.4603 2.11729 -16.5034 13.7056 TIMING: 9391000 CPU: 24689.4, 0.00259994/step Wall: 24689.4, 0.00259994/step, 0.439823 hours remaining, 210.578125 MB of memory in use. ENERGY: 9391000 623.8159 1826.1223 1879.7314 114.9589 -213035.3913 18514.2921 0.0000 0.0000 34514.4833 -155561.9875 298.7945 -190076.4708 -155473.5789 298.9100 181.2223 210.7381 562092.7180 2.4271 2.3983 PRESSURE: 9392000 110.838 -95.7462 -31.1501 -95.7456 204.824 -88.0959 -31.1503 -88.0965 -150.276 GPRESSURE: 9392000 127.231 -173.365 -24.4931 0.636385 188.715 -126.614 -43.0297 -94.9686 -50.5306 PRESSAVG: 9392000 22.0747 0.229393 9.29503 0.229427 -15.8778 -12.7353 9.29501 -12.7352 -20.9307 GPRESSAVG: 9392000 22.0437 -0.0110508 9.58159 0.631809 -16.0357 -12.9642 9.45355 -12.4731 -20.8972 TIMING: 9392000 CPU: 24692, 0.00259575/step Wall: 24692, 0.00259575/step, 0.438393 hours remaining, 210.578125 MB of memory in use. ENERGY: 9392000 625.3801 1868.3906 1858.0779 99.4095 -212939.6496 18088.0020 0.0000 0.0000 34681.2435 -155719.1460 300.2382 -190400.3896 -155626.3578 299.2308 55.1288 88.4721 561597.5580 -4.9113 -4.9630 LDB: ============= START OF LOAD BALANCING ============== 24696.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24696.1 LDB: =============== DONE WITH MIGRATION ================ 24696.1 LDB: ============= START OF LOAD BALANCING ============== 24696.4 LDB: Largest compute 5797 load 0.026815 is 22.3% of average load 0.120478 LDB: Average compute 0.001359 is 1.1% of average load 0.120478 LDB: TIME 24696.4 LOAD: AVG 0.120478 MAX 0.163553 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 24696.4 LOAD: AVG 0.120478 MAX 0.163553 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 24696.4 LOAD: AVG 0.120478 MAX 0.163553 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24696.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24696.4 PRESSURE: 9393000 102.775 18.9709 -63.5122 18.9711 -203.219 131.071 -63.5121 131.07 95.5419 GPRESSURE: 9393000 123.66 65.3845 -53.2858 -3.50967 -148.032 134.974 -125.063 99.6002 99.4951 PRESSAVG: 9393000 18.6221 23.9888 10.7093 23.9888 -2.11954 -5.1477 10.7093 -5.14764 -18.8968 GPRESSAVG: 9393000 18.9353 24.299 10.3275 24.0372 -2.26223 -5.41294 11.1449 -5.00715 -18.9455 TIMING: 9393000 CPU: 24694.6, 0.00261013/step Wall: 24694.6, 0.00261013/step, 0.440097 hours remaining, 210.765625 MB of memory in use. ENERGY: 9393000 678.8029 1860.8559 1845.6343 102.1218 -212777.2727 18210.7480 0.0000 0.0000 34677.3267 -155401.7833 300.2043 -190079.1100 -155301.0279 299.8992 -1.6339 25.0412 562940.0116 -0.7981 -0.7575 PRESSURE: 9394000 -204.295 -110.663 127.578 -110.664 -45.2626 35.7969 127.576 35.7971 -188.644 GPRESSURE: 9394000 -119.781 -104.286 72.982 -57.8664 -19.1915 33.8252 97.7201 69.6257 -193.436 PRESSAVG: 9394000 32.8917 -32.5347 -18.1233 -32.5347 -28.041 15.75 -18.1232 15.75 -16.7242 GPRESSAVG: 9394000 32.7542 -32.3256 -18.6501 -32.8391 -27.8032 16.0302 -18.0737 15.6387 -16.8016 TIMING: 9394000 CPU: 24697.2, 0.00258361/step Wall: 24697.2, 0.00258361/step, 0.434908 hours remaining, 210.968750 MB of memory in use. ENERGY: 9394000 635.7876 1898.3534 1862.6504 116.8959 -212445.3392 17886.8340 0.0000 0.0000 34610.1531 -155434.6648 299.6228 -190044.8179 -155333.8785 300.1728 -146.0674 -110.8029 562758.1235 -3.9578 -3.9502 PRESSURE: 9395000 -51.8975 171.258 14.1876 171.258 -191.979 -22.5817 14.1878 -22.5808 -81.249 GPRESSURE: 9395000 -10.3426 180.657 0.155054 143.714 -159.12 -39.0554 42.2001 9.01339 -68.7454 PRESSAVG: 9395000 1.51271 6.8128 17.1641 6.81284 0.733175 -5.7875 17.1641 -5.7875 -10.0277 GPRESSAVG: 9395000 1.28405 5.85913 16.9621 7.45925 0.814208 -5.54081 17.1281 -5.58944 -9.91146 TIMING: 9395000 CPU: 24699.8, 0.00258625/step Wall: 24699.8, 0.00258625/step, 0.434633 hours remaining, 210.968750 MB of memory in use. ENERGY: 9395000 652.1081 1912.4003 1846.8350 111.0048 -212516.4216 17857.3869 0.0000 0.0000 34823.7235 -155312.9630 301.4717 -190136.6865 -155218.8425 300.4089 -108.3751 -79.4028 563878.6548 -2.5940 -2.6044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9395000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9395000 WRITING COORDINATES TO RESTART FILE AT STEP 9395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9396000 128.824 -155.054 -73.3047 -155.054 -239.901 -94.6004 -73.3054 -94.5995 50.1581 GPRESSURE: 9396000 124.806 -214.987 -95.4419 -133.829 -193.13 -56.611 24.4297 -91.904 101.501 PRESSAVG: 9396000 -29.3289 7.95192 -1.906 7.95191 15.6728 26.89 -1.906 26.89 19.5401 GPRESSAVG: 9396000 -29.2646 8.33144 -1.38683 7.73807 15.7576 26.9696 -2.24634 26.6273 19.3261 TIMING: 9396000 CPU: 24702.4, 0.00261438/step Wall: 24702.4, 0.00261438/step, 0.438634 hours remaining, 211.167969 MB of memory in use. ENERGY: 9396000 639.1812 1879.0057 1831.2750 108.0493 -212508.0497 18018.9286 0.0000 0.0000 34721.1546 -155310.4554 300.5837 -190031.6100 -155210.9228 300.5056 -20.3065 11.0593 562137.5512 1.9613 1.9397 LDB: ============= START OF LOAD BALANCING ============== 24706.5 LDB: ============== END OF LOAD BALANCING =============== 24706.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24706.5 LDB: ============= START OF LOAD BALANCING ============== 24706.8 LDB: Largest compute 5797 load 0.027093 is 22.5% of average load 0.120295 LDB: Average compute 0.001356 is 1.1% of average load 0.120295 LDB: TIME 24706.8 LOAD: AVG 0.120295 MAX 0.163902 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.25 MB LDB: TIME 24706.8 LOAD: AVG 0.120295 MAX 0.163902 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.254 MB LDB: TIME 24706.8 LOAD: AVG 0.120295 MAX 0.163902 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.254 MB LDB: ============== END OF LOAD BALANCING =============== 24706.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24706.8 PRESSURE: 9397000 22.4156 93.8497 119.329 93.8504 94.6801 82.4466 119.329 82.447 -77.2711 GPRESSURE: 9397000 67.4101 138.621 140.169 62.7528 103.149 81.901 101.864 62.2559 -24.3248 PRESSAVG: 9397000 28.5986 -0.567124 -19.05 -0.567095 21.8646 12.0872 -19.05 12.0873 -49.9656 GPRESSAVG: 9397000 28.5294 -0.776723 -19.0366 -0.196917 21.7792 12.0591 -18.9612 12.0954 -49.7333 TIMING: 9397000 CPU: 24705, 0.00260429/step Wall: 24705, 0.00260429/step, 0.436218 hours remaining, 212.816406 MB of memory in use. ENERGY: 9397000 670.1267 1822.1171 1854.0194 110.7426 -212524.3232 18076.2337 0.0000 0.0000 34736.0386 -155255.0451 300.7126 -189991.0836 -155151.2469 300.4425 13.2748 48.7447 562129.8404 0.1659 0.1918 PRESSURE: 9398000 -28.1252 106.915 -51.2936 106.915 -2.31843 50.1678 -51.2935 50.1674 118.8 GPRESSURE: 9398000 2.33271 9.64361 -129.472 59.6944 55.0071 13.7552 -18.6428 16.1069 135.758 PRESSAVG: 9398000 -25.1628 -29.1178 -3.04586 -29.1178 -6.71351 36.0561 -3.04587 36.0562 38.5236 GPRESSAVG: 9398000 -25.0356 -29.2051 -3.03023 -29.1161 -6.59375 35.4671 -3.08016 36.2072 38.3232 TIMING: 9398000 CPU: 24707.6, 0.00259256/step Wall: 24707.6, 0.00259256/step, 0.433533 hours remaining, 213.089844 MB of memory in use. ENERGY: 9398000 657.8015 1845.9250 1861.6896 123.0120 -212797.7796 18143.1291 0.0000 0.0000 34579.6202 -155586.6022 299.3584 -190166.2224 -155489.1071 299.7092 29.4522 64.3658 561178.1922 2.2158 2.2313 PRESSURE: 9399000 -74.402 -68.371 32.7688 -68.3719 17.5646 -47.3556 32.7676 -47.3561 -10.2729 GPRESSURE: 9399000 -14.1046 -144.807 -21.8244 -16.2051 45.7954 -26.6828 144.7 -62.2799 9.63209 PRESSAVG: 9399000 -14.1036 3.96027 -17.4815 3.96026 6.77259 10.8566 -17.4814 10.8566 19.0437 GPRESSAVG: 9399000 -14.019 3.52908 -18.0029 3.92333 7.09638 11.7095 -17.7567 10.5792 18.9603 TIMING: 9399000 CPU: 24710.2, 0.00260917/step Wall: 24710.2, 0.00260917/step, 0.435587 hours remaining, 213.089844 MB of memory in use. ENERGY: 9399000 629.0021 1842.0193 1874.3113 93.9045 -212885.6125 18145.6852 0.0000 0.0000 34604.2835 -155696.4067 299.5719 -190300.6902 -155598.4772 299.4443 -22.3701 13.7743 562007.7215 3.9042 4.0126 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9400000 WRITING COORDINATES TO RESTART FILE AT STEP 9400000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9400000 -160.671 108.636 139.117 108.636 -101.253 19.1546 139.118 19.1544 19.3219 GPRESSURE: 9400000 -84.7075 63.5121 124.437 49.0116 -25.1995 43.989 128.337 22.4418 -43.0328 PRESSAVG: 9400000 -1.45194 -7.85675 27.4536 -7.85675 23.8825 9.69723 27.4536 9.69732 -18.0809 GPRESSAVG: 9400000 -1.32292 -7.9139 27.671 -7.662 23.6072 9.25667 27.4222 10.017 -17.9154 TIMING: 9400000 CPU: 24712.9, 0.00265023/step Wall: 24712.9, 0.00265023/step, 0.441705 hours remaining, 213.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9400000 629.2024 1846.0747 1865.8524 115.2484 -212938.8573 18208.0729 0.0000 0.0000 34543.4122 -155730.9943 299.0450 -190274.4065 -155642.8049 299.1500 -80.8676 -50.9799 563525.1048 1.4499 1.4563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400000 WRITING VELOCITIES TO RESTART FILE AT STEP 9400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24717.2 LDB: ============== END OF LOAD BALANCING =============== 24717.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24717.2 LDB: ============= START OF LOAD BALANCING ============== 24717.5 LDB: Largest compute 5797 load 0.026535 is 22.0% of average load 0.120349 LDB: Average compute 0.001357 is 1.1% of average load 0.120349 LDB: TIME 24717.5 LOAD: AVG 0.120349 MAX 0.162313 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 24717.5 LOAD: AVG 0.120349 MAX 0.162313 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.137 MB LDB: TIME 24717.5 LOAD: AVG 0.120349 MAX 0.162313 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.137 MB LDB: ============== END OF LOAD BALANCING =============== 24717.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24717.5 PRESSURE: 9401000 28.2502 29.8619 -151.449 29.8609 -150.212 -23.7203 -151.45 -23.7209 35.0849 GPRESSURE: 9401000 76.9931 82.5811 -161.715 49.2686 -88.8273 30.5336 -158.501 -128.48 22.1713 PRESSAVG: 9401000 -3.08018 12.6621 -31.8006 12.6622 -9.09839 -3.36639 -31.8006 -3.36635 25.2575 GPRESSAVG: 9401000 -2.906 12.865 -31.5088 12.8831 -9.23608 -3.49049 -31.701 -3.57506 25.4007 TIMING: 9401000 CPU: 24715.7, 0.0028011/step Wall: 24715.7, 0.0028011/step, 0.466071 hours remaining, 211.078125 MB of memory in use. ENERGY: 9401000 602.2757 1894.3807 1852.2940 111.1074 -213052.2212 18170.3032 0.0000 0.0000 34393.9628 -156027.8974 297.7512 -190421.8601 -155932.9123 298.7431 -28.9589 3.4457 562661.8781 4.3597 4.4195 PRESSURE: 9402000 7.39411 -76.9067 81.177 -76.9076 -10.8074 154.886 81.1763 154.886 -43.2313 GPRESSURE: 9402000 48.5882 15.1078 139.031 -72.968 3.88436 173.105 148.444 228.714 -4.37006 PRESSAVG: 9402000 2.48233 -9.8581 -13.5293 -9.8581 17.0931 -14.4901 -13.5293 -14.4902 -25.4427 GPRESSAVG: 9402000 2.24101 -9.69802 -13.358 -10.0388 17.4974 -14.0359 -13.6315 -14.3328 -25.6112 TIMING: 9402000 CPU: 24718.2, 0.0025918/step Wall: 24718.2, 0.0025918/step, 0.430527 hours remaining, 211.078125 MB of memory in use. ENERGY: 9402000 666.3977 1900.7906 1819.6379 98.5143 -213267.1295 18370.8073 0.0000 0.0000 34460.6811 -155950.3007 298.3288 -190410.9818 -155860.5864 297.7867 -15.5482 16.0342 562038.3448 -1.9558 -1.9576 PRESSURE: 9403000 -132.835 73.4906 -9.98779 73.4904 -141.898 16.2055 -9.98786 16.206 14.0483 GPRESSURE: 9403000 -92.7106 -4.55672 -26.2577 96.9712 -110.231 87.1392 24.7611 53.9518 36.6747 PRESSAVG: 9403000 -26.4393 22.9991 -33.1713 22.9991 32.5584 25.0113 -33.1713 25.0113 -4.54124 GPRESSAVG: 9403000 -26.591 23.1453 -33.5198 22.7491 32.5919 24.945 -33.0564 25.3175 -4.75717 TIMING: 9403000 CPU: 24720.8, 0.00260094/step Wall: 24720.8, 0.00260094/step, 0.431323 hours remaining, 211.078125 MB of memory in use. ENERGY: 9403000 652.1847 1887.8817 1844.2079 125.5034 -212791.2112 18056.4634 0.0000 0.0000 34514.1315 -155710.8385 298.7915 -190224.9700 -155608.7870 299.1543 -86.8950 -55.4223 561985.8068 0.5259 0.4146 PRESSURE: 9404000 -129.585 -51.0213 72.0892 -51.0202 -11.2174 6.47448 72.0902 6.47449 -328.353 GPRESSURE: 9404000 -92.0967 -18.1547 135.372 -95.4903 33.4942 13.3363 113.962 -48.0031 -300.455 PRESSAVG: 9404000 -13.1797 5.63016 31.7195 5.63011 31.0703 5.22251 31.7195 5.22251 -16.0719 GPRESSAVG: 9404000 -13.2361 5.47465 31.7864 5.63057 31.0114 5.09006 31.4748 4.84057 -15.8606 TIMING: 9404000 CPU: 24723.5, 0.00260536/step Wall: 24723.5, 0.00260536/step, 0.431332 hours remaining, 211.093750 MB of memory in use. ENERGY: 9404000 623.1156 1862.6561 1838.0223 112.8090 -212384.4008 17761.3795 0.0000 0.0000 34472.2816 -155714.1367 298.4292 -190186.4183 -155613.2410 299.4472 -156.3853 -119.6860 562388.9525 0.6062 0.6382 LDB: ============= START OF LOAD BALANCING ============== 24727.6 LDB: ============== END OF LOAD BALANCING =============== 24727.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24727.6 LDB: ============= START OF LOAD BALANCING ============== 24727.9 LDB: Largest compute 5808 load 0.026205 is 21.8% of average load 0.120472 LDB: Average compute 0.001351 is 1.1% of average load 0.120472 LDB: TIME 24727.9 LOAD: AVG 0.120472 MAX 0.165236 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 24727.9 LOAD: AVG 0.120472 MAX 0.165236 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: TIME 24727.9 LOAD: AVG 0.120472 MAX 0.165236 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: ============== END OF LOAD BALANCING =============== 24727.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24727.9 PRESSURE: 9405000 225.934 200.633 -12.9099 200.633 -3.07011 58.0156 -12.9098 58.0154 54.8572 GPRESSURE: 9405000 240.77 185.791 56.0093 164.882 89.9028 81.6742 -0.301771 33.2631 50.7078 PRESSAVG: 9405000 -6.93976 -0.999551 -24.3103 -0.999548 4.98474 -24.3808 -24.3103 -24.3808 14.0214 GPRESSAVG: 9405000 -6.72121 -0.938222 -24.2141 -0.920621 4.90056 -24.4321 -24.2861 -24.2289 13.8332 TIMING: 9405000 CPU: 24726.1, 0.0026301/step Wall: 24726.1, 0.0026301/step, 0.434698 hours remaining, 213.390625 MB of memory in use. ENERGY: 9405000 597.2099 1885.2316 1832.9024 101.0881 -212978.4481 18396.0906 0.0000 0.0000 34621.0301 -155544.8955 299.7169 -190165.9255 -155443.4483 299.2993 92.5736 127.1268 561533.9173 4.0221 4.0042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9405000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9405000 WRITING COORDINATES TO RESTART FILE AT STEP 9405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9406000 -2.98031 -3.57604 59.7966 -3.57628 -83.0934 240.583 59.7966 240.582 -217.712 GPRESSURE: 9406000 52.3817 -55.3968 -10.3966 0.263668 -84.9724 280.827 105.877 209.624 -177.837 PRESSAVG: 9406000 22.0645 -0.0722964 14.492 -0.0722844 -24.6927 -1.69669 14.492 -1.69673 13.3897 GPRESSAVG: 9406000 21.9032 -0.266135 14.3717 -0.0731624 -24.6954 -1.54405 14.4903 -1.80897 13.6771 TIMING: 9406000 CPU: 24729.2, 0.00311417/step Wall: 24729.2, 0.00311417/step, 0.513838 hours remaining, 213.460938 MB of memory in use. ENERGY: 9406000 616.6684 1937.6365 1844.4078 99.1280 -212511.1338 17954.2226 0.0000 0.0000 34683.6910 -155375.3796 300.2594 -190059.0706 -155274.1019 300.3157 -101.2619 -70.1425 561398.7080 3.5872 3.6283 PRESSURE: 9407000 243.211 -3.92078 -23.1021 -3.92098 191.183 -119.813 -23.1009 -119.814 89.5633 GPRESSURE: 9407000 250.26 28.5868 -64.0369 -13.5003 255.356 -63.8259 3.89738 -146.891 113.978 PRESSAVG: 9407000 13.5226 29.8625 8.38967 29.8624 -25.5552 12.2873 8.38972 12.2873 10.9569 GPRESSAVG: 9407000 13.742 30.3137 8.42096 29.3732 -25.1821 12.6404 8.54274 12.1909 10.5603 TIMING: 9407000 CPU: 24731.8, 0.00259366/step Wall: 24731.8, 0.00259366/step, 0.427233 hours remaining, 213.460938 MB of memory in use. ENERGY: 9407000 626.4965 1962.3193 1837.9079 99.5191 -212695.4472 18251.8653 0.0000 0.0000 34649.3518 -155267.9872 299.9621 -189917.3391 -155168.0817 300.0555 174.6527 206.5312 562502.3325 -0.3586 -0.2933 PRESSURE: 9408000 -317.645 -87.0283 -18.6804 -87.0284 -209.783 -37.3613 -18.6807 -37.3616 -146.851 GPRESSURE: 9408000 -290.77 -108.488 103.404 -101.256 -135.284 10.7196 -53.6113 -50.5296 -145.952 PRESSAVG: 9408000 -20.8277 -17.646 -11.5517 -17.646 -18.6968 12.0735 -11.5517 12.0734 18.5343 GPRESSAVG: 9408000 -20.6658 -17.7301 -11.6362 -16.9818 -19.0506 11.5839 -11.3816 12.1856 18.7719 TIMING: 9408000 CPU: 24734.4, 0.00259691/step Wall: 24734.4, 0.00259691/step, 0.427048 hours remaining, 213.460938 MB of memory in use. ENERGY: 9408000 652.4526 1920.4940 1856.2221 124.4269 -211968.9758 17635.3227 0.0000 0.0000 34540.6119 -155239.4454 299.0207 -189780.0573 -155136.3609 300.5469 -224.7595 -190.6687 564417.8321 -6.9967 -6.9815 LDB: ============= START OF LOAD BALANCING ============== 24738.5 LDB: ============== END OF LOAD BALANCING =============== 24738.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24738.5 LDB: ============= START OF LOAD BALANCING ============== 24738.8 LDB: Largest compute 5808 load 0.025527 is 21.2% of average load 0.120355 LDB: Average compute 0.001356 is 1.1% of average load 0.120355 LDB: TIME 24738.8 LOAD: AVG 0.120355 MAX 0.162737 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.852 MB LDB: TIME 24738.8 LOAD: AVG 0.120355 MAX 0.162737 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.852 MB LDB: TIME 24738.8 LOAD: AVG 0.120355 MAX 0.162737 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24738.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24738.8 PRESSURE: 9409000 -168.459 179.605 22.8254 179.606 27.8795 72.7439 22.8261 72.7441 190.369 GPRESSURE: 9409000 -111.351 168.996 68.8974 172.08 67.6917 110.936 51.7292 -27.2205 202.623 PRESSAVG: 9409000 -21.6686 9.90313 -22.7404 9.90314 37.3817 1.8758 -22.7404 1.87581 -7.10047 GPRESSAVG: 9409000 -21.6063 9.90684 -22.8618 9.44222 37.3318 2.1225 -22.6044 1.74662 -7.03307 TIMING: 9409000 CPU: 24737, 0.00259955/step Wall: 24737, 0.00259955/step, 0.426759 hours remaining, 212.992188 MB of memory in use. ENERGY: 9409000 628.0529 1893.6972 1844.0520 114.7201 -212671.3291 18170.7083 0.0000 0.0000 34586.5442 -155433.5545 299.4184 -190020.0987 -155340.7430 300.3452 16.5966 52.9876 561901.1752 2.8709 2.8975 PRESSURE: 9410000 -147.3 -89.0375 113.038 -89.0359 33.0526 -88.4845 113.037 -88.4873 -90.2084 GPRESSURE: 9410000 -96.4199 -49.3997 94.658 -160.659 40.6375 -77.3267 123.446 -42.7673 -40.1166 PRESSAVG: 9410000 3.00875 -5.66701 3.36232 -5.66699 32.9339 -14.228 3.36235 -14.2279 -20.1696 GPRESSAVG: 9410000 2.99379 -5.52335 3.25011 -5.56727 32.5701 -14.2574 3.13418 -13.3704 -20.1046 TIMING: 9410000 CPU: 24739.6, 0.00258455/step Wall: 24739.6, 0.00258455/step, 0.423579 hours remaining, 212.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9410000 626.7558 1937.2510 1847.9804 98.6065 -212648.8178 18128.9041 0.0000 0.0000 34605.4691 -155403.8510 299.5822 -190009.3200 -155305.2938 300.1540 -68.1519 -31.9663 563086.7286 5.2577 5.1531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9410000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9410000 WRITING COORDINATES TO RESTART FILE AT STEP 9410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9411000 -319.314 -77.6881 -6.85214 -77.6872 -96.2947 -177.323 -6.8512 -177.321 -250.374 GPRESSURE: 9411000 -284.24 -102.475 30.7984 -54.1632 -109.239 -105.179 1.44061 -68.0007 -182.053 PRESSAVG: 9411000 -30.524 -8.96813 -19.0559 -8.96817 26.8959 -7.29615 -19.056 -7.29614 -2.84541 GPRESSAVG: 9411000 -30.7077 -9.23931 -18.5529 -8.97175 26.8226 -7.16588 -19.3372 -7.73648 -2.64982 TIMING: 9411000 CPU: 24742.2, 0.00261068/step Wall: 24742.2, 0.00261068/step, 0.427137 hours remaining, 212.992188 MB of memory in use. ENERGY: 9411000 649.6440 1883.6262 1857.2197 106.2407 -212534.6723 17840.8530 0.0000 0.0000 34925.9954 -155271.0933 302.3570 -190197.0887 -155171.8723 300.7256 -221.9939 -191.8441 564335.8522 -2.1579 -2.1783 PRESSURE: 9412000 -137.224 -75.1991 -55.9771 -75.199 57.3309 95.326 -55.9792 95.3266 10.4532 GPRESSURE: 9412000 -44.2247 -111.684 24.6568 -133.698 39.8745 45.7562 -34.9078 92.0969 24.1109 PRESSAVG: 9412000 18.0049 -27.6177 9.0119 -27.6177 -45.8999 -11.1161 9.01187 -11.116 29.6344 GPRESSAVG: 9412000 18.1908 -27.9668 8.86818 -27.5551 -45.8972 -11.526 9.33947 -10.8664 29.5505 TIMING: 9412000 CPU: 24744.8, 0.00259044/step Wall: 24744.8, 0.00259044/step, 0.423105 hours remaining, 212.992188 MB of memory in use. ENERGY: 9412000 617.9348 1917.7707 1845.5802 105.9759 -212984.5881 18139.4518 0.0000 0.0000 34751.9651 -155605.9098 300.8504 -190357.8748 -155512.7408 299.7370 -23.1467 6.5869 561648.0851 0.5798 0.6147 LDB: ============= START OF LOAD BALANCING ============== 24748.9 LDB: ============== END OF LOAD BALANCING =============== 24748.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24748.9 LDB: ============= START OF LOAD BALANCING ============== 24749.2 LDB: Largest compute 5808 load 0.026124 is 21.7% of average load 0.120364 LDB: Average compute 0.001357 is 1.1% of average load 0.120364 LDB: TIME 24749.2 LOAD: AVG 0.120364 MAX 0.164447 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.965 MB LDB: TIME 24749.2 LOAD: AVG 0.120364 MAX 0.164447 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: TIME 24749.2 LOAD: AVG 0.120364 MAX 0.164447 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: ============== END OF LOAD BALANCING =============== 24749.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24749.2 PRESSURE: 9413000 -79.0175 -132.711 -91.8446 -132.711 123.771 179.356 -91.8445 179.357 6.42734 GPRESSURE: 9413000 -52.8012 -199.327 -168.339 -144.904 145.786 236.669 8.41159 161.738 75.6433 PRESSAVG: 9413000 19.4875 -9.5353 5.15972 -9.53528 -20.4813 18.2661 5.15972 18.2662 13.6206 GPRESSAVG: 9413000 19.4173 -9.8147 5.18919 -9.49321 -20.2479 18.1728 5.15215 18.0672 13.6918 TIMING: 9413000 CPU: 24747.4, 0.00259801/step Wall: 24747.4, 0.00259801/step, 0.423621 hours remaining, 212.875000 MB of memory in use. ENERGY: 9413000 626.8629 1902.0267 1834.8425 111.9268 -213145.9021 18250.0534 0.0000 0.0000 34675.7214 -155744.4683 300.1904 -190420.1898 -155644.8328 298.9628 17.0602 56.2094 562394.5055 4.2089 4.2871 PRESSURE: 9414000 -391.18 56.8477 28.0161 56.8475 -43.5978 -132.473 28.0171 -132.474 -6.43732 GPRESSURE: 9414000 -369.468 27.5355 44.741 123.865 7.53458 -109.919 -9.727 -170.76 22.3175 PRESSAVG: 9414000 -12.1028 -21.8714 2.41332 -21.8713 9.62664 14.101 2.41333 14.101 5.44857 GPRESSAVG: 9414000 -12.0267 -21.7716 2.45575 -21.5743 9.62687 14.3859 2.03577 13.6593 5.38276 TIMING: 9414000 CPU: 24750, 0.00258117/step Wall: 24750, 0.00258117/step, 0.420157 hours remaining, 213.015625 MB of memory in use. ENERGY: 9414000 606.4608 1892.8416 1843.1801 122.2530 -212516.4328 17909.1358 0.0000 0.0000 34411.1150 -155731.4466 297.8997 -190142.5616 -155643.6694 299.9365 -147.0716 -113.2053 562647.4808 0.9908 0.9943 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9415000 WRITING COORDINATES TO RESTART FILE AT STEP 9415000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9415000 -267.827 -76.6058 -33.1008 -76.605 -3.56563 39.1459 -33.1009 39.1457 -68.6085 GPRESSURE: 9415000 -212.587 -86.7428 -94.2269 22.3377 61.2779 21.047 25.3323 95.0279 -80.7705 PRESSAVG: 9415000 -32.0791 0.518457 3.03867 0.518496 42.3717 21.174 3.03866 21.174 -11.3245 GPRESSAVG: 9415000 -32.2737 0.825182 2.87026 0.385084 42.5206 21.5274 3.41007 20.9315 -11.3833 TIMING: 9415000 CPU: 24752.6, 0.00264971/step Wall: 24752.6, 0.00264971/step, 0.430578 hours remaining, 213.015625 MB of memory in use. ENERGY: 9415000 640.7180 1965.1777 1851.3796 117.1137 -212652.0214 17929.5833 0.0000 0.0000 34380.5825 -155767.4667 297.6353 -190148.0492 -155680.5615 299.5901 -113.3337 -77.3599 561848.6918 -0.3440 -0.3788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9415000 WRITING VELOCITIES TO RESTART FILE AT STEP 9415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9416000 -292.978 -9.1068 28.6594 -9.10577 -121.464 -22.3838 28.6594 -22.3835 -160.367 GPRESSURE: 9416000 -267.554 -34.7804 99.3783 -28.6051 -84.3495 -44.0768 -15.8452 -1.70061 -116.608 PRESSAVG: 9416000 25.1968 -21.8463 -9.88752 -21.8463 6.12921 2.68413 -9.8875 2.68413 -35.1321 GPRESSAVG: 9416000 25.6066 -21.8288 -9.56838 -21.8731 5.61381 2.33082 -9.89895 3.07935 -34.9665 TIMING: 9416000 CPU: 24755.2, 0.00259864/step Wall: 24755.2, 0.00259864/step, 0.421557 hours remaining, 213.015625 MB of memory in use. ENERGY: 9416000 633.5349 1878.9925 1836.8943 121.1547 -212301.8349 17929.5029 0.0000 0.0000 34441.3413 -155460.4144 298.1613 -189901.7557 -155366.4800 299.4502 -191.6029 -156.1708 563800.2526 -1.2687 -1.2487 LDB: ============= START OF LOAD BALANCING ============== 24759.3 LDB: ============== END OF LOAD BALANCING =============== 24759.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24759.3 LDB: ============= START OF LOAD BALANCING ============== 24759.6 LDB: Largest compute 5808 load 0.025323 is 21.0% of average load 0.120418 LDB: Average compute 0.001353 is 1.1% of average load 0.120418 LDB: TIME 24759.6 LOAD: AVG 0.120418 MAX 0.163578 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.77 MB LDB: TIME 24759.6 LOAD: AVG 0.120418 MAX 0.163578 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.84 MB LDB: TIME 24759.6 LOAD: AVG 0.120418 MAX 0.163578 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24759.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24759.6 PRESSURE: 9417000 -92.295 -96.8207 -64.2579 -96.82 115.79 43.8199 -64.2566 43.8198 -201.012 GPRESSURE: 9417000 -83.4449 -161.068 -6.45296 -63.1332 144.974 55.0468 -82.0568 79.9401 -132.399 PRESSAVG: 9417000 -48.8334 7.6586 -13.7581 7.65862 22.0888 3.11356 -13.758 3.11359 2.94447 GPRESSAVG: 9417000 -49.0774 7.52738 -13.9889 7.42974 22.1208 3.42068 -13.7469 2.99404 3.02119 TIMING: 9417000 CPU: 24757.8, 0.00260467/step Wall: 24757.8, 0.00260467/step, 0.421812 hours remaining, 211.894531 MB of memory in use. ENERGY: 9417000 661.3127 1905.2052 1850.3118 114.2079 -212643.2287 18059.3873 0.0000 0.0000 34604.4741 -155448.3297 299.5736 -190052.8038 -155354.2879 299.7383 -59.1721 -23.6231 562785.0581 -7.9333 -7.9785 PRESSURE: 9418000 9.4406 95.4775 -110.13 95.4778 -176.239 -93.9596 -110.13 -93.9613 -176.743 GPRESSURE: 9418000 48.7702 121.167 -148.927 103.1 -150.522 19.3606 -86.9226 -64.3838 -145.353 PRESSAVG: 9418000 22.5351 27.2369 -3.68877 27.2369 -10.0397 -17.2914 -3.68878 -17.2914 1.23335 GPRESSAVG: 9418000 22.6371 27.2919 -3.80286 27.4194 -9.76808 -17.5673 -3.9512 -17.1842 0.765608 TIMING: 9418000 CPU: 24760.4, 0.00258308/step Wall: 24760.4, 0.00258308/step, 0.417598 hours remaining, 212.093750 MB of memory in use. ENERGY: 9418000 644.1380 1919.5291 1856.3246 103.1351 -212597.6720 17883.2289 0.0000 0.0000 34806.3888 -155384.9275 301.3216 -190191.3163 -155289.1177 300.2033 -114.5136 -82.3684 562301.1851 4.5762 4.5449 PRESSURE: 9419000 56.4832 -15.0585 -31.6514 -15.0576 220.252 49.7108 -31.6516 49.7124 78.9155 GPRESSURE: 9419000 130.157 -124.844 -58.2497 75.5993 208.977 98.87 27.8892 78.8829 106.85 PRESSAVG: 9419000 4.01747 17.2729 -3.00907 17.2729 14.7574 9.05784 -3.00906 9.05785 -10.4946 GPRESSAVG: 9419000 4.16011 17.4394 -3.34515 17.3592 14.6093 9.15472 -2.76876 8.86235 -10.4135 TIMING: 9419000 CPU: 24763, 0.00259047/step Wall: 24763, 0.00259047/step, 0.418074 hours remaining, 212.093750 MB of memory in use. ENERGY: 9419000 629.7863 1820.7295 1845.6954 112.5041 -212944.8534 18370.8960 0.0000 0.0000 34593.1443 -155572.0977 299.4755 -190165.2421 -155480.3834 299.9621 118.5501 148.6611 563068.0113 2.7601 2.7853 PRESSURE: 9420000 146.822 -47.2585 77.8871 -47.2584 199.566 79.6659 77.8863 79.6649 -226.623 GPRESSURE: 9420000 104.109 -69.9087 49.3925 -17.3956 229.88 -14.2265 82.0472 107.159 -112.169 PRESSAVG: 9420000 22.961 -42.8701 0.662255 -42.8701 13.0018 21.5457 0.662256 21.5458 -23.3891 GPRESSAVG: 9420000 23.1064 -42.9612 0.799479 -43.1009 12.8861 21.7826 0.677359 21.5728 -23.2391 TIMING: 9420000 CPU: 24765.6, 0.00258954/step Wall: 24765.6, 0.00258954/step, 0.417204 hours remaining, 212.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9420000 628.2584 1854.1050 1854.8519 106.9226 -212966.3031 18174.2959 0.0000 0.0000 34439.5822 -155908.2871 298.1461 -190347.8694 -155813.4691 298.7964 39.9217 73.9400 561959.5157 4.1912 4.2511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9420000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9420000 WRITING COORDINATES TO RESTART FILE AT STEP 9420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24769.7 LDB: ============== END OF LOAD BALANCING =============== 24769.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24769.7 LDB: ============= START OF LOAD BALANCING ============== 24770 LDB: Largest compute 5808 load 0.025947 is 21.5% of average load 0.120468 LDB: Average compute 0.001359 is 1.1% of average load 0.120468 LDB: TIME 24770 LOAD: AVG 0.120468 MAX 0.164639 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 24770 LOAD: AVG 0.120468 MAX 0.164639 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: TIME 24770 LOAD: AVG 0.120468 MAX 0.164639 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24770 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24770 PRESSURE: 9421000 -151.945 -17.1659 -23.0426 -17.1646 -9.08279 229.847 -23.0426 229.847 -200.924 GPRESSURE: 9421000 -98.0408 -30.1529 17.8217 -12.0002 -11.7006 268.396 -6.84075 150.977 -152.557 PRESSAVG: 9421000 12.4144 6.8953 -27.6708 6.89527 5.91425 1.31158 -27.6708 1.31157 -24.7798 GPRESSAVG: 9421000 12.2616 6.96407 -27.7036 6.65576 6.03059 1.32763 -27.6259 1.36122 -25.0114 TIMING: 9421000 CPU: 24768.2, 0.00263796/step Wall: 24768.2, 0.00263796/step, 0.424272 hours remaining, 212.410156 MB of memory in use. ENERGY: 9421000 670.1942 1901.3914 1830.8824 92.7764 -213259.0527 18131.9464 0.0000 0.0000 34633.0049 -155998.8571 299.8206 -190631.8620 -155903.8105 298.4307 -120.6506 -87.4330 561626.5683 -2.1504 -2.2397 PRESSURE: 9422000 -129.321 -78.7923 -123.915 -78.7925 -32.1777 71.0487 -123.916 71.0486 -259.289 GPRESSURE: 9422000 -126.774 -48.4982 -58.6744 -52.1129 14.3776 50.812 -153.96 39.7099 -219.766 PRESSAVG: 9422000 26.9763 12.8393 -15.7607 12.8393 21.0392 2.35956 -15.7607 2.35955 -28.9279 GPRESSAVG: 9422000 26.9234 13.0364 -15.2728 12.8614 21.0623 2.69973 -15.9909 1.80804 -29.0369 TIMING: 9422000 CPU: 24770.8, 0.00260263/step Wall: 24770.8, 0.00260263/step, 0.417867 hours remaining, 212.410156 MB of memory in use. ENERGY: 9422000 614.6092 1923.5200 1842.0503 113.5902 -212967.0426 18001.5077 0.0000 0.0000 34408.6278 -156063.1374 297.8781 -190471.7652 -155969.0461 297.8551 -140.2625 -110.7207 559624.7079 6.3625 6.3163 PRESSURE: 9423000 -42.9122 -4.20759 -100.958 -4.20799 -168.145 44.0121 -100.959 44.011 -102.614 GPRESSURE: 9423000 -35.5154 40.6286 18.6936 -37.5671 -110.978 53.5169 -148.308 24.4272 -78.2056 PRESSAVG: 9423000 -26.9606 46.4581 -11.918 46.4581 24.5306 18.2688 -11.9181 18.2688 -7.0112 GPRESSAVG: 9423000 -26.9628 46.2229 -11.732 46.1768 24.1936 17.5382 -11.888 18.9311 -6.70266 TIMING: 9423000 CPU: 24773.4, 0.00258986/step Wall: 24773.4, 0.00258986/step, 0.415097 hours remaining, 212.410156 MB of memory in use. ENERGY: 9423000 645.7510 1905.1857 1851.5541 100.8792 -212689.3631 17925.6612 0.0000 0.0000 34381.3243 -155879.0075 297.6418 -190260.3318 -155787.4086 298.8399 -104.5570 -74.8997 561448.1989 -3.1471 -3.1573 PRESSURE: 9424000 72.4123 67.3628 -220.477 67.3619 106.167 -20.5018 -220.477 -20.5026 -139.758 GPRESSURE: 9424000 122.765 42.6162 -175.484 82.8957 143.392 59.5498 -259.445 -12.3861 -141.195 PRESSAVG: 9424000 17.8946 1.62425 -22.2956 1.62425 -51.2805 -3.66269 -22.2956 -3.66274 10.0299 GPRESSAVG: 9424000 17.6706 1.28665 -22.461 1.64783 -51.3563 -2.8994 -22.4812 -3.98344 10.104 TIMING: 9424000 CPU: 24776, 0.00259373/step Wall: 24776, 0.00259373/step, 0.414996 hours remaining, 212.410156 MB of memory in use. ENERGY: 9424000 614.7983 1901.3214 1857.8620 111.4703 -213069.4005 18309.5235 0.0000 0.0000 34889.7187 -155384.7064 302.0430 -190274.4251 -155287.7239 299.7820 12.9404 41.6541 562559.0760 -7.7853 -7.8606 LDB: ============= START OF LOAD BALANCING ============== 24780.1 LDB: ============== END OF LOAD BALANCING =============== 24780.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24780.1 LDB: ============= START OF LOAD BALANCING ============== 24780.4 LDB: Largest compute 5808 load 0.026675 is 22.2% of average load 0.120361 LDB: Average compute 0.001361 is 1.1% of average load 0.120361 LDB: TIME 24780.4 LOAD: AVG 0.120361 MAX 0.164555 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.938 MB LDB: TIME 24780.4 LOAD: AVG 0.120361 MAX 0.164555 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.137 MB LDB: TIME 24780.4 LOAD: AVG 0.120361 MAX 0.164555 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24780.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24780.4 PRESSURE: 9425000 70.245 -26.6626 -107.802 -26.663 53.8759 147.897 -107.803 147.897 35.8473 GPRESSURE: 9425000 97.9305 -5.27658 -99.4523 -84.9745 105.491 186.309 -84.5752 112.156 57.0331 PRESSAVG: 9425000 17.141 -16.4615 -12.1455 -16.4616 -26.4967 33.1135 -12.1456 33.1136 -6.88426 GPRESSAVG: 9425000 17.3295 -16.6437 -11.9055 -16.0255 -26.4468 32.9247 -11.772 33.1654 -7.013 TIMING: 9425000 CPU: 24778.6, 0.00260338/step Wall: 24778.6, 0.00260338/step, 0.415818 hours remaining, 211.386719 MB of memory in use. ENERGY: 9425000 669.0017 1904.0815 1858.9670 103.2496 -213011.7467 18084.8972 0.0000 0.0000 34716.4842 -155675.0655 300.5433 -190391.5497 -155582.9744 300.0275 53.3227 86.8183 561063.5108 -5.4133 -5.3767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9425000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9425000 WRITING COORDINATES TO RESTART FILE AT STEP 9425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9426000 24.7648 -119.394 40.7394 -119.394 -204.799 78.3146 40.7398 78.3147 -28.8857 GPRESSURE: 9426000 41.8326 -167.651 46.7921 -92.0239 -197.625 13.6337 -37.0553 68.0585 62.3029 PRESSAVG: 9426000 44.7925 4.91811 -47.1184 4.91809 -7.34418 6.92074 -47.1184 6.92071 -11.8199 GPRESSAVG: 9426000 45.2223 4.86097 -46.9607 4.67258 -7.62764 6.58634 -47.3678 7.24888 -11.7551 TIMING: 9426000 CPU: 24781.2, 0.00261334/step Wall: 24781.2, 0.00261334/step, 0.416682 hours remaining, 211.585938 MB of memory in use. ENERGY: 9426000 667.0126 1898.0347 1844.8307 108.4974 -212733.2039 18028.3987 0.0000 0.0000 34562.7958 -155623.6341 299.2128 -190186.4299 -155529.1300 299.3618 -69.6398 -31.1632 560821.5825 8.5428 8.6132 PRESSURE: 9427000 116.83 137.58 -54.8018 137.581 -41.5984 48.8644 -54.8014 48.8652 -109.999 GPRESSURE: 9427000 113.778 107.239 -140.937 114.271 -0.913295 57.1841 -65.3518 20.4246 -46.2679 PRESSAVG: 9427000 -35.6547 1.65396 -2.4388 1.65399 26.9082 1.83437 -2.43878 1.83439 14.7264 GPRESSAVG: 9427000 -36.0978 1.81583 -2.22649 2.23488 27.4222 2.1142 -2.64815 1.81942 14.8009 TIMING: 9427000 CPU: 24783.8, 0.00259585/step Wall: 24783.8, 0.00259585/step, 0.413173 hours remaining, 211.585938 MB of memory in use. ENERGY: 9427000 632.6819 1895.8405 1849.5103 115.0805 -212822.8015 18111.8514 0.0000 0.0000 34300.1933 -155917.6436 296.9394 -190217.8369 -155826.1244 298.9087 -11.5893 22.1990 562506.5909 1.9933 2.0418 PRESSURE: 9428000 162.246 -29.7515 26.267 -29.7505 -96.9723 263.439 26.267 263.438 -376.055 GPRESSURE: 9428000 259.776 -51.8946 32.1262 16.1108 -57.0064 212.582 9.27708 267.959 -416.223 PRESSAVG: 9428000 -17.1871 11.6026 -5.54582 11.6026 -1.05027 -2.87743 -5.54582 -2.87741 -4.41048 GPRESSAVG: 9428000 -16.9014 11.4626 -5.86163 11.4966 -1.20003 -2.68902 -5.25452 -2.90685 -4.43397 TIMING: 9428000 CPU: 24786.4, 0.00258882/step Wall: 24786.4, 0.00258882/step, 0.411334 hours remaining, 211.726562 MB of memory in use. ENERGY: 9428000 624.8006 1818.5869 1839.4752 103.1377 -212394.3104 17887.7475 0.0000 0.0000 34332.2077 -155788.3548 297.2166 -190120.5625 -155695.0922 298.8638 -103.5938 -71.1510 562849.3784 -7.5493 -7.5118 LDB: ============= START OF LOAD BALANCING ============== 24790.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24790.5 LDB: =============== DONE WITH MIGRATION ================ 24790.5 LDB: ============= START OF LOAD BALANCING ============== 24790.8 LDB: Largest compute 5797 load 0.025457 is 21.2% of average load 0.120286 LDB: Average compute 0.001367 is 1.1% of average load 0.120286 LDB: TIME 24790.8 LOAD: AVG 0.120286 MAX 0.164685 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24790.8 LOAD: AVG 0.120286 MAX 0.164685 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 24790.8 LOAD: AVG 0.120286 MAX 0.164685 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24790.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24790.8 PRESSURE: 9429000 177.995 -82.7481 64.3835 -82.7474 -28.2006 310.763 64.3841 310.762 -203.873 GPRESSURE: 9429000 173.271 -91.1824 76.1086 -54.1622 16.9709 230.11 -10.0495 392.522 -135.753 PRESSAVG: 9429000 59.2636 -24.2757 9.84016 -24.2757 -5.12569 -5.1793 9.84016 -5.17933 -45.4284 GPRESSAVG: 9429000 59.2633 -24.1744 9.80293 -24.994 -4.94282 -5.43357 9.7715 -5.46449 -45.5213 TIMING: 9429000 CPU: 24789, 0.00260277/step Wall: 24789, 0.00260277/step, 0.412828 hours remaining, 210.890625 MB of memory in use. ENERGY: 9429000 619.2343 1859.7458 1835.3985 104.4256 -213001.3191 18137.8497 0.0000 0.0000 34515.6598 -155929.0054 298.8047 -190444.6652 -155833.1661 298.6491 -18.0260 18.1629 562833.2210 2.9032 2.9330 PRESSURE: 9430000 243.782 52.3831 -89.1395 52.3822 -299.186 196.369 -89.1395 196.369 -40.8794 GPRESSURE: 9430000 311.76 47.7604 -76.8754 -28.2889 -296.486 182.915 -38.1304 88.5105 -14.7883 PRESSAVG: 9430000 -4.34133 15.8875 30.9131 15.8875 15.4212 1.77519 30.9131 1.77516 -8.97414 GPRESSAVG: 9430000 -4.50062 15.9075 30.6498 16.0093 15.2608 2.15792 30.97 1.75769 -8.86527 TIMING: 9430000 CPU: 24791.6, 0.00259011/step Wall: 24791.6, 0.00259011/step, 0.4101 hours remaining, 210.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9430000 655.0345 1804.8739 1857.1858 105.0104 -213081.8771 18282.8943 0.0000 0.0000 34431.6896 -155945.1886 298.0778 -190376.8782 -155848.9086 298.5491 -32.0945 0.1616 563548.7039 0.7019 0.6317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9430000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9430000 WRITING COORDINATES TO RESTART FILE AT STEP 9430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9431000 143.924 -59.3281 -34.3928 -59.3284 187.555 -11.5211 -34.3933 -11.5216 274.229 GPRESSURE: 9431000 151.002 16.0396 -49.8695 -91.8689 229.818 -139.938 -17.2789 3.16713 335.837 PRESSAVG: 9431000 -14.2251 19.4849 2.46246 19.485 5.15165 28.4688 2.46245 28.4688 12.7199 GPRESSAVG: 9431000 -14.1065 19.3026 2.70776 19.8144 5.01897 28.1763 2.27763 28.4485 12.6465 TIMING: 9431000 CPU: 24794.3, 0.00267956/step Wall: 24794.3, 0.00267956/step, 0.423519 hours remaining, 210.890625 MB of memory in use. ENERGY: 9431000 585.8479 1867.1577 1833.3660 103.3520 -212971.5583 18307.5176 0.0000 0.0000 34635.2425 -155639.0746 299.8400 -190274.3171 -155550.6139 298.9154 201.9029 238.8857 563415.7812 1.2155 1.1863 PRESSURE: 9432000 -263.471 17.1741 18.5781 17.1747 -0.199764 126.038 18.5785 126.039 -40.0732 GPRESSURE: 9432000 -220.926 -6.26491 17.1455 -11.4222 32.0881 190.563 32.6088 52.811 -33.5173 PRESSAVG: 9432000 -29.6125 13.7927 3.88623 13.7927 18.4729 28.2531 3.88624 28.2531 21.3687 GPRESSAVG: 9432000 -29.8575 14.3231 3.84282 13.9298 18.638 28.0776 3.41144 28.671 21.4047 TIMING: 9432000 CPU: 24796.8, 0.00258037/step Wall: 24796.8, 0.00258037/step, 0.407126 hours remaining, 210.890625 MB of memory in use. ENERGY: 9432000 661.3160 1850.0594 1837.5257 107.8200 -212518.7919 17899.4487 0.0000 0.0000 34639.4202 -155523.2020 299.8761 -190162.6222 -155434.4387 299.6014 -101.2481 -74.1183 562106.2674 3.4097 3.3951 LDB: ============= START OF LOAD BALANCING ============== 24801 LDB: ============== END OF LOAD BALANCING =============== 24801 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24801 LDB: ============= START OF LOAD BALANCING ============== 24801.3 LDB: Largest compute 5797 load 0.026490 is 22.0% of average load 0.120430 LDB: Average compute 0.001360 is 1.1% of average load 0.120430 LDB: TIME 24801.3 LOAD: AVG 0.12043 MAX 0.165868 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 24801.3 LOAD: AVG 0.12043 MAX 0.165868 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 24801.3 LOAD: AVG 0.12043 MAX 0.165868 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24801.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24801.3 PRESSURE: 9433000 464.507 77.3709 64.7716 77.3712 221.256 -39.6667 64.771 -39.6665 41.3866 GPRESSURE: 9433000 487.722 70.9277 61.289 45.0662 193.951 -87.9718 44.3573 -11.5891 137.122 PRESSAVG: 9433000 13.4532 15.6154 2.38124 15.6154 24.2557 12.9201 2.38127 12.9201 -40.5094 GPRESSAVG: 9433000 13.4502 15.4353 2.16781 15.583 24.4286 13.0594 3.16002 12.4484 -40.7635 TIMING: 9433000 CPU: 24799.5, 0.00260839/step Wall: 24799.5, 0.00260839/step, 0.410821 hours remaining, 211.535156 MB of memory in use. ENERGY: 9433000 624.0100 1886.8778 1833.3455 105.3312 -213273.0499 18630.0081 0.0000 0.0000 34643.9123 -155549.5649 299.9150 -190193.4772 -155453.8210 299.7842 242.3831 272.9316 562261.1702 -0.9335 -0.9616 PRESSURE: 9434000 -413.578 -63.8049 -107.781 -63.8042 -57.2617 65.1297 -107.781 65.129 -168.837 GPRESSURE: 9434000 -349.211 -27.1628 -87.109 -31.5457 -4.72358 64.3271 -142.905 88.4599 -194.122 PRESSAVG: 9434000 -1.39415 5.03403 5.47025 5.03402 17.2093 -9.19226 5.47022 -9.19228 -0.111369 GPRESSAVG: 9434000 -1.07517 5.24262 5.71713 5.25653 16.9879 -9.53175 5.2368 -9.31265 0.0298635 TIMING: 9434000 CPU: 24802.1, 0.00259314/step Wall: 24802.1, 0.00259314/step, 0.407699 hours remaining, 211.804688 MB of memory in use. ENERGY: 9434000 646.3051 1898.2392 1879.0798 102.8181 -212924.9362 18015.1924 0.0000 0.0000 34664.8271 -155718.4744 300.0961 -190383.3015 -155623.8418 299.6008 -213.2258 -182.6858 563987.8482 5.2346 5.3142 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9435000 WRITING COORDINATES TO RESTART FILE AT STEP 9435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9435000 47.2391 49.5164 -107.644 49.5166 63.867 90.6513 -107.645 90.6531 -24.7993 GPRESSURE: 9435000 53.2715 106.416 -79.0519 35.1729 36.9978 54.5693 -59.6466 84.1289 91.0068 PRESSAVG: 9435000 -16.2907 3.13852 -2.29615 3.13848 19.411 29.6091 -2.29616 29.6092 1.16325 GPRESSAVG: 9435000 -16.4499 2.83495 -2.22247 2.81673 19.6861 29.3535 -2.40692 29.8285 1.03485 TIMING: 9435000 CPU: 24804.7, 0.00261044/step Wall: 24804.7, 0.00261044/step, 0.409694 hours remaining, 211.804688 MB of memory in use. ENERGY: 9435000 623.3257 1913.0254 1813.0949 114.7107 -213253.3730 18471.5139 0.0000 0.0000 34294.2178 -156023.4847 296.8877 -190317.7025 -155932.4032 298.6437 28.7689 60.4253 562988.8124 1.4279 1.4237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9435000 WRITING VELOCITIES TO RESTART FILE AT STEP 9435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9436000 -210.059 -45.2088 -5.53304 -45.2074 103.804 -9.07708 -5.53274 -9.07719 147.344 GPRESSURE: 9436000 -172.377 -61.1495 -74.0341 17.0953 126.703 -8.43597 8.06951 30.97 193.11 PRESSAVG: 9436000 -8.6088 -3.50799 -4.20222 -3.50797 -22.0801 -27.6044 -4.20221 -27.6044 32.9481 GPRESSAVG: 9436000 -8.44099 -3.71145 -4.18645 -3.50739 -22.2563 -27.2105 -4.43015 -27.3743 32.9489 TIMING: 9436000 CPU: 24807.3, 0.00259802/step Wall: 24807.3, 0.00259802/step, 0.407024 hours remaining, 212.007812 MB of memory in use. ENERGY: 9436000 638.1517 1899.3533 1860.5345 110.3626 -213246.1415 18203.6997 0.0000 0.0000 34661.7549 -155872.2848 300.0695 -190534.0397 -155786.1093 298.3137 13.6965 49.1456 562318.2927 0.7531 0.7505 LDB: ============= START OF LOAD BALANCING ============== 24811.4 LDB: ============== END OF LOAD BALANCING =============== 24811.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24811.4 LDB: ============= START OF LOAD BALANCING ============== 24811.7 LDB: Largest compute 5808 load 0.026380 is 21.9% of average load 0.120279 LDB: Average compute 0.001359 is 1.1% of average load 0.120279 LDB: TIME 24811.7 LOAD: AVG 0.120279 MAX 0.163458 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.742 MB LDB: TIME 24811.7 LOAD: AVG 0.120279 MAX 0.163458 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.875 MB LDB: TIME 24811.7 LOAD: AVG 0.120279 MAX 0.163458 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.875 MB LDB: ============== END OF LOAD BALANCING =============== 24811.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24811.7 PRESSURE: 9437000 -79.3075 15.8222 62.8642 15.823 -146.027 84.7834 62.8635 84.7817 146.097 GPRESSURE: 9437000 -116.387 136.937 18.8013 58.3854 -39.8033 146.659 70.1124 28.5748 174.768 PRESSAVG: 9437000 27.5822 -21.5342 -6.8492 -21.5342 6.80433 -4.1902 -6.84918 -4.1902 -6.83464 GPRESSAVG: 9437000 27.5687 -21.1501 -6.69154 -21.813 6.88189 -4.45044 -6.77928 -4.07332 -6.96517 TIMING: 9437000 CPU: 24809.9, 0.00260147/step Wall: 24809.9, 0.00260147/step, 0.40684 hours remaining, 210.765625 MB of memory in use. ENERGY: 9437000 667.0023 1856.9674 1841.8195 102.4260 -213355.8870 18413.0354 0.0000 0.0000 34416.0330 -156058.6033 297.9422 -190474.6363 -155963.4828 298.2327 -26.4126 6.1925 561844.4934 9.1840 9.1618 PRESSURE: 9438000 112.283 -176.533 36.8463 -176.533 105.349 170.168 36.846 170.168 179.194 GPRESSURE: 9438000 148.498 -249.17 40.2972 -117.346 103.842 141.028 61.6532 150.809 261.182 PRESSAVG: 9438000 -20.5741 -10.8862 35.8682 -10.8863 31.2143 -8.41731 35.8682 -8.41727 0.032052 GPRESSAVG: 9438000 -20.7018 -11.3541 36.031 -10.8772 31.2799 -8.32906 35.9942 -8.60765 0.179624 TIMING: 9438000 CPU: 24812.4, 0.00257969/step Wall: 24812.4, 0.00257969/step, 0.402719 hours remaining, 210.890625 MB of memory in use. ENERGY: 9438000 635.5397 1888.1807 1854.8701 99.5478 -213640.5410 18594.8964 0.0000 0.0000 34410.3320 -156157.1743 297.8929 -190567.5063 -156062.9526 298.7528 132.2755 171.1741 560331.5125 3.5574 3.5859 PRESSURE: 9439000 -119.716 134.222 -131.398 134.222 -107.714 27.4631 -131.397 27.4614 -129.655 GPRESSURE: 9439000 -84.5518 69.7919 -181.149 71.973 -79.2629 115.372 -138.88 27.1852 -100.981 PRESSAVG: 9439000 16.5807 -7.10501 -37.3103 -7.10501 -22.3045 6.89368 -37.3103 6.89367 8.70003 GPRESSAVG: 9439000 16.6635 -7.02429 -37.9683 -7.27114 -22.4107 7.1327 -37.575 7.0728 8.60815 TIMING: 9439000 CPU: 24815, 0.00258996/step Wall: 24815, 0.00258996/step, 0.403603 hours remaining, 210.890625 MB of memory in use. ENERGY: 9439000 673.4020 1880.9229 1828.5424 115.6056 -213026.9127 18059.0836 0.0000 0.0000 34654.8685 -155814.4877 300.0099 -190469.3562 -155712.7905 298.2656 -119.0285 -88.2653 562632.5026 0.9921 0.9536 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9440000 WRITING COORDINATES TO RESTART FILE AT STEP 9440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9440000 193.136 182.004 74.2587 182.005 83.257 98.7677 74.2582 98.7666 52.2464 GPRESSURE: 9440000 247.745 203.363 58.1937 86.5055 125.923 100.982 37.0046 60.5114 55.6227 PRESSAVG: 9440000 -21.6672 -11.1713 1.81636 -11.1714 -21.1089 3.09168 1.81639 3.09171 38.7713 GPRESSAVG: 9440000 -21.7385 -11.2501 1.80206 -11.0432 -20.9518 3.19831 2.19306 3.08274 38.4872 TIMING: 9440000 CPU: 24817.6, 0.00260933/step Wall: 24817.6, 0.00260933/step, 0.405896 hours remaining, 210.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9440000 661.9908 1874.2552 1840.1963 108.4058 -213122.6168 18226.7970 0.0000 0.0000 34575.9958 -155834.9758 299.3271 -190410.9716 -155735.4188 299.1444 109.5466 143.0971 561230.7816 -1.3349 -1.4010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9440000 LDB: ============= START OF LOAD BALANCING ============== 24821.8 LDB: ============== END OF LOAD BALANCING =============== 24821.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24821.8 LDB: ============= START OF LOAD BALANCING ============== 24822 LDB: Largest compute 5808 load 0.027052 is 22.5% of average load 0.120322 LDB: Average compute 0.001365 is 1.1% of average load 0.120322 LDB: TIME 24822 LOAD: AVG 0.120322 MAX 0.163706 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24822 LOAD: AVG 0.120322 MAX 0.163706 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.969 MB LDB: TIME 24822 LOAD: AVG 0.120322 MAX 0.163706 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24822 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24822.1 PRESSURE: 9441000 -221.151 53.7033 -136.01 53.7036 -307.285 -139.888 -136.01 -139.888 -88.5016 GPRESSURE: 9441000 -159.263 75.197 -152.271 25.5709 -328.542 -138.618 -111.348 -84.0428 -25.6805 PRESSAVG: 9441000 4.35348 1.72471 -3.81589 1.72469 -32.2701 -12.3449 -3.81591 -12.3449 32.9433 GPRESSAVG: 9441000 4.25128 1.70339 -3.76252 2.28843 -32.5157 -12.8327 -4.0107 -12.0393 33.3358 TIMING: 9441000 CPU: 24820.2, 0.00260755/step Wall: 24820.2, 0.00260755/step, 0.404894 hours remaining, 210.890625 MB of memory in use. ENERGY: 9441000 652.3691 1825.1380 1866.0204 121.7403 -212986.0312 18084.7997 0.0000 0.0000 34522.0451 -155913.9186 298.8600 -190435.9637 -155816.4275 298.3440 -205.6456 -171.1615 564226.5188 1.6756 1.6904 PRESSURE: 9442000 79.7167 181.959 116.949 181.958 76.9337 -149.909 116.949 -149.909 -101.716 GPRESSURE: 9442000 143.524 147.801 143.7 143.81 69.3592 -238.615 201.276 -193.117 -50.9903 PRESSAVG: 9442000 50.7178 -6.87608 -8.23374 -6.87608 -26.0322 1.0063 -8.23375 1.00631 -19.1091 GPRESSAVG: 9442000 51.0269 -6.94921 -7.89009 -7.12368 -26.2022 1.28927 -7.99179 0.685654 -19.1263 TIMING: 9442000 CPU: 24822.8, 0.00258791/step Wall: 24822.8, 0.00258791/step, 0.401125 hours remaining, 211.089844 MB of memory in use. ENERGY: 9442000 646.0782 1890.0526 1834.2777 102.8176 -213168.8317 18337.0126 0.0000 0.0000 34804.1715 -155554.4214 301.3024 -190358.5929 -155461.8862 299.2405 18.3116 53.9642 561878.2489 1.8588 1.8995 PRESSURE: 9443000 8.96352 14.6206 177.395 14.6208 8.33367 4.58068 177.395 4.58072 100.975 GPRESSURE: 9443000 13.5933 19.7707 137.655 -1.99878 53.2317 14.2918 103.537 -7.94146 142.023 PRESSAVG: 9443000 9.5937 -14.5534 14.2412 -14.5534 -4.90149 -22.3994 14.2412 -22.3994 5.1406 GPRESSAVG: 9443000 9.45939 -14.488 14.1924 -14.845 -4.71203 -22.3727 14.1222 -22.2448 4.7909 TIMING: 9443000 CPU: 24825.4, 0.00260029/step Wall: 24825.4, 0.00260029/step, 0.402323 hours remaining, 211.089844 MB of memory in use. ENERGY: 9443000 630.2655 1950.1485 1807.7042 109.2976 -213090.8171 18243.5693 0.0000 0.0000 34445.1014 -155904.7307 298.1939 -190349.8321 -155812.3508 299.3057 39.4240 69.6160 560694.4308 3.2776 3.1794 PRESSURE: 9444000 62.1735 -82.4774 61.437 -82.4777 66.6272 97.3912 61.4378 97.3889 34.3542 GPRESSURE: 9444000 100.893 -35.4534 15.8957 -133.274 89.6512 103.705 1.52481 67.533 67.8767 PRESSAVG: 9444000 13.1536 -10.4729 -21.6947 -10.4728 -30.0633 13.5065 -21.6948 13.5065 11.2841 GPRESSAVG: 9444000 13.0434 -10.6935 -21.5788 -10.1185 -30.0264 13.4119 -21.8485 13.2917 11.2872 TIMING: 9444000 CPU: 24828, 0.00259048/step Wall: 24828, 0.00259048/step, 0.400085 hours remaining, 211.089844 MB of memory in use. ENERGY: 9444000 625.7334 1939.2299 1854.7697 108.0964 -213375.6916 18423.6545 0.0000 0.0000 34520.4860 -155903.7217 298.8465 -190424.2077 -155813.6636 298.6274 54.3850 86.1403 562263.4683 -1.8752 -1.8986 LDB: ============= START OF LOAD BALANCING ============== 24832.2 LDB: ============== END OF LOAD BALANCING =============== 24832.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24832.2 LDB: ============= START OF LOAD BALANCING ============== 24832.4 LDB: Largest compute 5797 load 0.026831 is 22.3% of average load 0.120448 LDB: Average compute 0.001356 is 1.1% of average load 0.120448 LDB: TIME 24832.4 LOAD: AVG 0.120448 MAX 0.164509 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 24832.4 LOAD: AVG 0.120448 MAX 0.164509 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 24832.4 LOAD: AVG 0.120448 MAX 0.164509 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24832.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24832.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9445000 WRITING COORDINATES TO RESTART FILE AT STEP 9445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9445000 44.9648 5.61724 -61.3203 5.61753 29.4924 -48.9475 -61.3207 -48.9491 -21.6004 GPRESSURE: 9445000 23.1352 74.2373 -52.7884 8.41755 89.6704 -64.8458 -67.0679 -50.795 30.6588 PRESSAVG: 9445000 -32.2144 -11.7266 -33.8819 -11.7266 42.2529 -17.4801 -33.8819 -17.4801 -4.69562 GPRESSAVG: 9445000 -32.094 -11.5999 -34.4102 -11.912 42.1565 -17.3403 -33.6618 -17.2843 -4.58221 TIMING: 9445000 CPU: 24831.9, 0.00385256/step Wall: 24831.9, 0.00385256/step, 0.593937 hours remaining, 210.253906 MB of memory in use. ENERGY: 9445000 644.7580 1934.0814 1849.7787 114.1771 -213010.4357 18408.5272 0.0000 0.0000 34635.0970 -155424.0162 299.8387 -190059.1132 -155329.3002 299.2067 17.6189 47.8215 564289.6085 1.7810 1.8268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9445000 PRESSURE: 9446000 -111.398 8.67379 11.003 8.67435 -26.9349 12.7084 11.0023 12.7077 -38.7397 GPRESSURE: 9446000 -113.465 12.3533 4.4594 37.8879 24.2892 -56.1655 44.8748 35.0884 2.26856 PRESSAVG: 9446000 -39.3348 6.36862 -1.24126 6.36865 14.1704 -12.3567 -1.24125 -12.3567 35.9224 GPRESSAVG: 9446000 -39.5521 6.73828 -1.16643 5.82769 14.0288 -12.6017 -1.25836 -12.4112 36.0977 TIMING: 9446000 CPU: 24834.5, 0.00259639/step Wall: 24834.5, 0.00259639/step, 0.399555 hours remaining, 210.378906 MB of memory in use. ENERGY: 9446000 693.6898 1892.7847 1847.5673 97.2515 -212836.7613 18167.4309 0.0000 0.0000 34632.0145 -155506.0227 299.8120 -190138.0371 -155409.4897 299.6382 -59.0244 -28.9692 561940.8835 3.5860 3.5248 PRESSURE: 9447000 -210.212 -104.307 -101.455 -104.306 -127.284 -34.614 -101.456 -34.6143 -168.115 GPRESSURE: 9447000 -207.078 -165.126 -84.2288 -40.885 -119.22 -63.7521 -111.666 -2.03437 -94.2311 PRESSAVG: 9447000 -13.2809 23.3889 -17.5851 23.3889 7.75925 11.85 -17.5851 11.85 2.09612 GPRESSAVG: 9447000 -13.2733 23.3029 -17.52 24.0603 7.95629 11.5301 -17.4661 11.7948 1.86717 TIMING: 9447000 CPU: 24837.1, 0.00258486/step Wall: 24837.1, 0.00258486/step, 0.397063 hours remaining, 210.378906 MB of memory in use. ENERGY: 9447000 629.5248 1867.6467 1832.2370 100.9314 -212615.6262 17910.6656 0.0000 0.0000 34662.8038 -155611.8170 300.0786 -190274.6208 -155515.1029 299.2161 -168.5369 -140.1762 562563.5319 -1.1418 -1.1499 PRESSURE: 9448000 90.7101 29.3357 -11.7994 29.3364 -158.194 -182.726 -11.798 -182.727 -66.874 GPRESSURE: 9448000 120.504 -32.5417 -93.8667 94.7795 -128.106 -229.259 53.7752 -63.2731 -28.8075 PRESSAVG: 9448000 -15.1272 -11.5722 -7.88999 -11.5722 26.0758 19.0789 -7.88998 19.0789 2.02859 GPRESSAVG: 9448000 -15.0552 -11.3546 -8.06055 -11.7996 26.2255 19.4499 -7.9039 19.3054 1.84259 TIMING: 9448000 CPU: 24839.6, 0.00258428/step Wall: 24839.6, 0.00258428/step, 0.396256 hours remaining, 210.378906 MB of memory in use. ENERGY: 9448000 651.5102 1854.9296 1854.7195 115.0301 -212281.5367 17933.8759 0.0000 0.0000 34375.1403 -155496.3309 297.5882 -189871.4712 -155400.7855 299.5329 -44.7858 -12.1365 561863.1337 4.3257 4.3376 LDB: ============= START OF LOAD BALANCING ============== 24843.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24843.8 LDB: =============== DONE WITH MIGRATION ================ 24843.8 LDB: ============= START OF LOAD BALANCING ============== 24844 LDB: Largest compute 5797 load 0.026512 is 22.0% of average load 0.120412 LDB: Average compute 0.001357 is 1.1% of average load 0.120412 LDB: TIME 24844 LOAD: AVG 0.120412 MAX 0.162957 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24844 LOAD: AVG 0.120412 MAX 0.162957 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: TIME 24844 LOAD: AVG 0.120412 MAX 0.162957 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: ============== END OF LOAD BALANCING =============== 24844.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24844.1 PRESSURE: 9449000 -228.638 99.7087 -103.996 99.7094 -59.5281 170.5 -103.996 170.5 -5.08712 GPRESSURE: 9449000 -176.068 75.4956 -164.853 78.2633 -16.3401 209.721 -23.7805 151.291 2.20415 PRESSAVG: 9449000 -17.3402 14.8864 -10.3617 14.8864 -20.0374 -5.70579 -10.3617 -5.7058 18.1625 GPRESSAVG: 9449000 -17.5804 14.4634 -9.86927 14.8235 -20.0309 -5.4242 -10.7841 -6.04476 18.3469 TIMING: 9449000 CPU: 24842.2, 0.00260421/step Wall: 24842.2, 0.00260421/step, 0.398589 hours remaining, 213.382812 MB of memory in use. ENERGY: 9449000 629.0389 1897.8105 1857.8565 104.8032 -212467.3939 17943.2051 0.0000 0.0000 34694.2329 -155340.4468 300.3506 -190034.6798 -155237.8892 300.0226 -97.7510 -63.4013 563502.3858 -6.4050 -6.4215 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9450000 WRITING COORDINATES TO RESTART FILE AT STEP 9450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9450000 -38.9524 227.789 -105.642 227.79 -152.704 -13.2515 -105.642 -13.2513 93.4176 GPRESSURE: 9450000 -12.1589 196.251 -77.9815 158.209 -116.206 21.7436 -172.644 -51.0708 137.565 PRESSAVG: 9450000 -2.80384 10.5601 20.994 10.5601 -9.38712 -30.1331 20.994 -30.1331 -6.73284 GPRESSAVG: 9450000 -2.56524 11.3832 20.8828 10.3186 -9.52666 -29.9716 20.7326 -30.0463 -6.8254 TIMING: 9450000 CPU: 24844.8, 0.00260098/step Wall: 24844.8, 0.00260098/step, 0.397372 hours remaining, 213.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9450000 660.3904 1987.4471 1847.5203 114.4877 -212907.1547 18165.2226 0.0000 0.0000 34716.6977 -155415.3890 300.5451 -190132.0867 -155312.0539 300.1617 -32.7463 3.0667 563246.4110 -6.3079 -6.3058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9450000 PRESSURE: 9451000 -68.8415 -122.36 15.4175 -122.361 154.345 -23.8653 15.4177 -23.8663 -162.207 GPRESSURE: 9451000 -50.4187 -118.701 23.4215 -98.1528 170.42 -40.862 -15.1182 91.7587 -85.1781 PRESSAVG: 9451000 -11.8795 11.9208 -9.35619 11.9208 2.7229 -13.5679 -9.35621 -13.568 10.6319 GPRESSAVG: 9451000 -12.078 11.3366 -9.31316 11.9429 2.74483 -14.1137 -8.97023 -13.6203 10.9967 TIMING: 9451000 CPU: 24847.4, 0.00258551/step Wall: 24847.4, 0.00258551/step, 0.39429 hours remaining, 213.796875 MB of memory in use. ENERGY: 9451000 616.3479 1908.7674 1863.1792 105.9308 -212875.1734 18095.3569 0.0000 0.0000 34729.6483 -155555.9429 300.6572 -190285.5912 -155461.8679 299.9137 -25.5676 11.6076 563416.7280 0.4918 0.5545 PRESSURE: 9452000 100.614 -139.496 -12.0168 -139.495 68.8181 151.225 -12.0162 151.226 180.331 GPRESSURE: 9452000 159.311 -41.2639 40.1301 -114.813 75.0025 168.152 9.46643 163.535 210.562 PRESSAVG: 9452000 -11.9509 -28.3345 -24.513 -28.3345 2.23447 -14.2023 -24.513 -14.2023 15.7746 GPRESSAVG: 9452000 -11.6617 -27.863 -24.0834 -28.032 2.05753 -14.1977 -24.638 -13.8906 15.3502 TIMING: 9452000 CPU: 24850, 0.00259009/step Wall: 24850, 0.00259009/step, 0.39427 hours remaining, 213.796875 MB of memory in use. ENERGY: 9452000 623.3791 1923.6986 1832.7514 114.0399 -213272.5910 18324.3630 0.0000 0.0000 34768.0125 -155686.3465 300.9894 -190454.3590 -155593.4769 299.7448 116.5878 148.2918 560468.9536 2.0194 1.9153 LDB: ============= START OF LOAD BALANCING ============== 24854.2 LDB: ============== END OF LOAD BALANCING =============== 24854.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24854.2 LDB: ============= START OF LOAD BALANCING ============== 24854.4 LDB: Largest compute 5797 load 0.027065 is 22.5% of average load 0.120339 LDB: Average compute 0.001364 is 1.1% of average load 0.120339 LDB: TIME 24854.4 LOAD: AVG 0.120339 MAX 0.164342 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 24854.4 LOAD: AVG 0.120339 MAX 0.164342 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 24854.4 LOAD: AVG 0.120339 MAX 0.164342 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24854.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24854.4 PRESSURE: 9453000 193.882 69.4829 -24.1352 69.4828 31.2722 -109.392 -24.1362 -109.393 -82.541 GPRESSURE: 9453000 300.777 120.465 -75.5133 113.704 12.1342 -149.998 -12.0494 -111.408 -84.7035 PRESSAVG: 9453000 -29.3846 -14.6138 6.26431 -14.6137 14.1125 -3.34248 6.2643 -3.34247 24.1573 GPRESSAVG: 9453000 -29.428 -14.9214 5.99114 -14.9132 13.8237 -3.51487 6.25215 -3.27032 24.4677 TIMING: 9453000 CPU: 24852.6, 0.00260716/step Wall: 24852.6, 0.00260716/step, 0.396143 hours remaining, 211.203125 MB of memory in use. ENERGY: 9453000 656.6009 1882.0909 1841.3716 130.8848 -213128.1558 18317.6669 0.0000 0.0000 34441.0658 -155858.4749 298.1590 -190299.5407 -155761.1845 299.4024 47.5379 76.0694 562750.1206 2.9617 2.9544 PRESSURE: 9454000 15.3191 -68.1482 4.56717 -68.1469 157.208 156.928 4.56933 156.929 122.052 GPRESSURE: 9454000 36.855 -21.1667 -24.7026 -115.408 213.847 216.789 1.85953 48.3835 150.078 PRESSAVG: 9454000 18.6631 -30.859 -4.36361 -30.8589 15.0831 -6.5397 -4.36362 -6.53964 -41.2895 GPRESSAVG: 9454000 18.4734 -31.2009 -4.23838 -30.2164 15.5244 -6.36165 -4.34199 -7.05253 -41.4771 TIMING: 9454000 CPU: 24855.2, 0.00259261/step Wall: 24855.2, 0.00259261/step, 0.393213 hours remaining, 211.609375 MB of memory in use. ENERGY: 9454000 646.5009 1865.1883 1822.0572 113.7072 -213171.1244 18392.9740 0.0000 0.0000 34538.6909 -155792.0060 299.0041 -190330.6969 -155695.9851 298.7533 98.1928 133.5932 562310.1681 -2.5144 -2.4931 PRESSURE: 9455000 -192.571 -24.086 50.7345 -24.0854 5.14111 -158.913 50.7335 -158.914 120.63 GPRESSURE: 9455000 -142.863 -46.0595 36.3467 6.1458 -13.7924 -218.448 16.9301 -131.075 179.115 PRESSAVG: 9455000 -6.44963 -3.66258 7.55182 -3.66261 -9.40886 -18.6555 7.55181 -18.6555 23.5638 GPRESSAVG: 9455000 -6.30651 -3.71101 7.35173 -3.68953 -9.45001 -18.2932 7.83903 -18.9368 23.4588 TIMING: 9455000 CPU: 24857.8, 0.00259246/step Wall: 24857.8, 0.00259246/step, 0.392469 hours remaining, 211.609375 MB of memory in use. ENERGY: 9455000 674.7194 1906.3211 1813.1919 112.7804 -212803.2015 18099.1377 0.0000 0.0000 34677.3235 -155519.7276 300.2043 -190197.0511 -155426.2739 299.3909 -22.2666 7.4865 561149.8322 2.5684 2.5674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9455000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9455000 WRITING COORDINATES TO RESTART FILE AT STEP 9455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9456000 -14.3546 7.49694 -206.559 7.49614 -59.4124 -49.7805 -206.559 -49.78 -250.673 GPRESSURE: 9456000 -26.0921 14.3073 -252.504 29.5505 2.15823 125.506 -180.128 -95.7961 -206.878 PRESSAVG: 9456000 -24.0518 28.8636 16.3013 28.8636 24.7046 -0.817229 16.3012 -0.817247 8.36455 GPRESSAVG: 9456000 -24.1911 29.0846 15.9038 28.8427 24.9461 -0.518078 16.9233 -0.936577 8.31893 TIMING: 9456000 CPU: 24860.4, 0.00260779/step Wall: 24860.4, 0.00260779/step, 0.394066 hours remaining, 211.609375 MB of memory in use. ENERGY: 9456000 575.5409 1943.7537 1826.2419 113.4378 -212481.2502 17930.1207 0.0000 0.0000 34628.2358 -155463.9194 299.7793 -190092.1552 -155371.1695 300.7214 -108.1465 -76.9373 563014.2754 3.0058 3.0246 LDB: ============= START OF LOAD BALANCING ============== 24864.6 LDB: ============== END OF LOAD BALANCING =============== 24864.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24864.6 LDB: ============= START OF LOAD BALANCING ============== 24864.8 LDB: Largest compute 5808 load 0.026938 is 22.4% of average load 0.120304 LDB: Average compute 0.001360 is 1.1% of average load 0.120304 LDB: TIME 24864.8 LOAD: AVG 0.120304 MAX 0.165721 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.078 MB LDB: TIME 24864.8 LOAD: AVG 0.120304 MAX 0.165721 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.191 MB LDB: TIME 24864.8 LOAD: AVG 0.120304 MAX 0.165721 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24864.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24864.8 PRESSURE: 9457000 -379.72 -105.099 31.5409 -105.098 -151.714 24.9302 31.5397 24.9314 -134.879 GPRESSURE: 9457000 -307.017 -81.6067 -37.6619 -128.287 -108.48 -1.17557 31.4771 21.7316 -162.746 PRESSAVG: 9457000 2.93712 -12.7213 -8.90291 -12.7213 -19.6603 5.57164 -8.90295 5.57164 27.5352 GPRESSAVG: 9457000 3.07582 -13.151 -8.86911 -12.3257 -19.8227 4.44531 -9.48863 6.60478 27.3626 TIMING: 9457000 CPU: 24863, 0.00261189/step Wall: 24863, 0.00261189/step, 0.393961 hours remaining, 211.847656 MB of memory in use. ENERGY: 9457000 638.6232 1875.6767 1836.0504 107.6367 -212225.7837 17641.4027 0.0000 0.0000 34783.7299 -155342.6639 301.1254 -190126.3939 -155257.1357 300.3125 -222.1042 -192.7478 563336.8962 3.6040 3.5386 PRESSURE: 9458000 83.5462 -30.2067 185.33 -30.2083 -140.586 270.663 185.33 270.661 91.3478 GPRESSURE: 9458000 98.7817 -100.668 134.097 -32.9606 -52.9666 306.535 116.801 222.81 92.9966 PRESSAVG: 9458000 21.3716 -5.87361 -4.82258 -5.87365 -15.4093 -11.7113 -4.82259 -11.7113 13.6045 GPRESSAVG: 9458000 21.0901 -6.10009 -4.67912 -6.11239 -15.1543 -11.0998 -5.14784 -12.3257 13.5689 TIMING: 9458000 CPU: 24865.6, 0.00258868/step Wall: 24865.6, 0.00258868/step, 0.389739 hours remaining, 212.304688 MB of memory in use. ENERGY: 9458000 598.0731 1873.8382 1827.9483 100.0059 -213042.1324 18205.4205 0.0000 0.0000 34618.9004 -155817.9458 299.6985 -190436.8463 -155723.5648 300.0770 11.4359 46.2706 561654.0080 6.5223 6.5016 PRESSURE: 9459000 -107.043 -153.786 -12.6659 -153.787 -175.755 77.2892 -12.6656 77.2895 -320.968 GPRESSURE: 9459000 -69.7643 -139.821 -37.5738 -231.678 -155.754 60.4724 -0.95055 116.738 -278.424 PRESSAVG: 9459000 44.5172 25.584 -0.43667 25.584 -16.5504 2.61369 -0.436671 2.61367 -19.3205 GPRESSAVG: 9459000 44.5798 25.6176 -0.587499 25.2765 -16.6245 2.59225 -0.16089 2.47403 -19.1938 TIMING: 9459000 CPU: 24868.2, 0.00258776/step Wall: 24868.2, 0.00258776/step, 0.388882 hours remaining, 212.375000 MB of memory in use. ENERGY: 9459000 624.7980 1882.6245 1824.8489 117.9814 -212016.6643 17704.6675 0.0000 0.0000 34454.6342 -155407.1097 298.2764 -189861.7440 -155318.2555 299.7704 -201.2553 -167.9808 562429.4996 2.8821 2.9205 PRESSURE: 9460000 23.063 -63.9058 69.4896 -63.9063 189.235 -9.55569 69.4876 -9.55708 142.081 GPRESSURE: 9460000 69.6854 -182.235 91.4565 -43.4941 196.553 -22.9431 66.8562 -31.2519 176.512 PRESSAVG: 9460000 39.6505 14.3116 25.9033 14.3116 2.17274 2.41062 25.9034 2.41063 -14.0777 GPRESSAVG: 9460000 39.4955 14.713 25.7429 14.3907 2.09839 1.676 26.2928 2.59851 -13.9081 TIMING: 9460000 CPU: 24870.8, 0.00258659/step Wall: 24870.8, 0.00258659/step, 0.387988 hours remaining, 212.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9460000 610.3242 1913.7689 1819.6605 108.4451 -212774.8350 18253.8459 0.0000 0.0000 34799.5811 -155269.2094 301.2626 -190068.7904 -155170.0912 299.8124 118.1266 147.5833 562386.3101 9.2485 9.2286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9460000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9460000 WRITING COORDINATES TO RESTART FILE AT STEP 9460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24875.1 LDB: ============== END OF LOAD BALANCING =============== 24875.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24875.1 LDB: ============= START OF LOAD BALANCING ============== 24875.3 LDB: Largest compute 5809 load 0.025413 is 21.1% of average load 0.120385 LDB: Average compute 0.001352 is 1.1% of average load 0.120385 LDB: TIME 24875.3 LOAD: AVG 0.120385 MAX 0.163772 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.203 MB LDB: TIME 24875.3 LOAD: AVG 0.120385 MAX 0.163772 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: TIME 24875.3 LOAD: AVG 0.120385 MAX 0.163772 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: ============== END OF LOAD BALANCING =============== 24875.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24875.3 PRESSURE: 9461000 46.8202 25.3905 70.0503 25.3898 -92.2828 -195.266 70.0496 -195.266 117.652 GPRESSURE: 9461000 75.0314 48.7824 -24.625 12.1097 -75.6345 -116.2 94.6775 -200.859 158.944 PRESSAVG: 9461000 24.1495 -6.84624 -7.44354 -6.84624 -21.6806 -15.1311 -7.44357 -15.131 5.32336 GPRESSAVG: 9461000 24.3657 -6.70836 -7.04058 -7.17653 -21.5095 -14.8466 -7.85016 -15.0528 4.99459 TIMING: 9461000 CPU: 24873.5, 0.00272186/step Wall: 24873.5, 0.00272186/step, 0.407524 hours remaining, 213.769531 MB of memory in use. ENERGY: 9461000 642.2804 1895.1228 1830.3239 123.0743 -212834.9662 18143.6875 0.0000 0.0000 34459.7219 -155740.7554 298.3205 -190200.4772 -155648.1935 300.6772 24.0633 52.7802 562467.5355 2.5974 2.6169 PRESSURE: 9462000 77.9337 -3.73201 -35.4071 -3.73138 119.109 -116.823 -35.4067 -116.823 -87.9352 GPRESSURE: 9462000 147.199 38.2297 32.7708 23.6423 175.874 -168.789 -27.9379 -77.4891 -106.041 PRESSAVG: 9462000 -19.8605 -5.1835 -5.48785 -5.18352 32.8908 -38.8492 -5.48784 -38.8492 -22.0576 GPRESSAVG: 9462000 -19.8016 -5.19349 -5.5717 -5.105 32.7812 -38.7398 -5.13722 -38.9927 -21.6309 TIMING: 9462000 CPU: 24876.1, 0.00258379/step Wall: 24876.1, 0.00258379/step, 0.386134 hours remaining, 213.972656 MB of memory in use. ENERGY: 9462000 659.1149 1929.8025 1800.1007 93.9810 -213538.8208 18432.8820 0.0000 0.0000 34633.6468 -155989.2929 299.8261 -190622.9397 -155890.4945 298.5640 36.3693 72.3440 562199.0063 -3.0091 -2.8838 PRESSURE: 9463000 208.559 -73.9914 -185.749 -73.9912 -40.9214 33.7824 -185.749 33.7844 141.98 GPRESSURE: 9463000 238.265 -143.852 -197.517 -17.8738 21.4567 55.3765 -216.703 21.3014 149.701 PRESSAVG: 9463000 -6.06375 5.85007 19.4882 5.85009 3.69165 13.4557 19.4882 13.4558 20.331 GPRESSAVG: 9463000 -6.52921 5.10534 19.3159 5.89082 3.93496 13.8217 19.3212 13.4475 20.4306 TIMING: 9463000 CPU: 24878.7, 0.00257929/step Wall: 24878.7, 0.00257929/step, 0.384745 hours remaining, 213.972656 MB of memory in use. ENERGY: 9463000 588.1763 1945.4446 1826.3392 112.2796 -213773.7641 18436.9611 0.0000 0.0000 34707.8691 -156156.6940 300.4687 -190864.5631 -156067.5081 297.7857 103.2059 136.4743 561718.8276 5.9863 5.9455 PRESSURE: 9464000 -226.968 -173.545 104.978 -173.544 85.0899 -216.918 104.979 -216.919 126.316 GPRESSURE: 9464000 -253.537 -153.564 115.234 -194.532 171.354 -226.181 96.7869 -187.567 171.933 PRESSAVG: 9464000 -25.9813 -18.5372 11.5891 -18.5373 28.475 -7.8306 11.5891 -7.83055 8.72102 GPRESSAVG: 9464000 -25.8997 -18.2363 11.6239 -18.5413 28.3588 -7.88776 11.2949 -7.84059 8.81229 TIMING: 9464000 CPU: 24881.3, 0.00257841/step Wall: 24881.3, 0.00257841/step, 0.383897 hours remaining, 214.082031 MB of memory in use. ENERGY: 9464000 639.8904 1871.1760 1840.8042 106.2914 -213300.5608 18223.4905 0.0000 0.0000 34508.0383 -156110.8701 298.7387 -190618.9083 -156010.0541 298.2887 -5.1871 29.9166 560796.9834 3.7383 3.7571 LDB: ============= START OF LOAD BALANCING ============== 24885.4 LDB: ============== END OF LOAD BALANCING =============== 24885.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24885.4 LDB: ============= START OF LOAD BALANCING ============== 24885.7 LDB: Largest compute 5808 load 0.026344 is 21.9% of average load 0.120345 LDB: Average compute 0.001366 is 1.1% of average load 0.120345 LDB: TIME 24885.7 LOAD: AVG 0.120345 MAX 0.164589 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 24885.7 LOAD: AVG 0.120345 MAX 0.164589 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 24885.7 LOAD: AVG 0.120345 MAX 0.164589 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 24885.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24885.7 PRESSURE: 9465000 -79.1113 -297.705 -4.85805 -297.705 58.3704 -121.973 -4.85679 -121.973 193.029 GPRESSURE: 9465000 -29.3295 -317.757 20.7361 -242.145 77.723 -54.4686 -37.3546 -226.524 212.192 PRESSAVG: 9465000 1.78575 -7.93103 -27.3253 -7.93102 9.43802 -35.3365 -27.3253 -35.3365 -13.1856 GPRESSAVG: 9465000 1.71559 -8.09529 -27.3336 -7.35121 9.49863 -35.437 -26.8 -35.3432 -13.1976 TIMING: 9465000 CPU: 24883.9, 0.00259959/step Wall: 24883.9, 0.00259959/step, 0.386328 hours remaining, 210.562500 MB of memory in use. ENERGY: 9465000 632.8177 1873.1249 1856.3151 105.5190 -213190.1922 18406.7846 0.0000 0.0000 34522.5596 -155793.0713 298.8645 -190315.6309 -155690.9755 298.3506 57.4295 86.8617 562104.3217 -0.6540 -0.6611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9465000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9465000 WRITING COORDINATES TO RESTART FILE AT STEP 9465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9466000 113.829 -66.7043 -32.2573 -66.704 -230.249 -124.752 -32.2574 -124.753 -22.1099 GPRESSURE: 9466000 91.23 -51.1473 -68.5901 -55.1464 -114.578 -85.7879 -26.2558 -86.0256 -22.0878 PRESSAVG: 9466000 -11.1827 -5.99018 38.122 -5.99017 27.5381 -32.7371 38.122 -32.7372 -26.7542 GPRESSAVG: 9466000 -11.0523 -5.55533 38.1365 -6.64583 27.081 -32.9597 37.6283 -32.4409 -26.892 TIMING: 9466000 CPU: 24886.5, 0.00260443/step Wall: 24886.5, 0.00260443/step, 0.386323 hours remaining, 210.964844 MB of memory in use. ENERGY: 9466000 639.2644 1857.0671 1827.5452 98.2940 -213313.1163 18418.5015 0.0000 0.0000 34492.0807 -155980.3633 298.6006 -190472.4440 -155881.6604 298.5244 -46.1766 -15.1451 561430.1183 -3.4662 -3.6211 PRESSURE: 9467000 42.7657 90.6673 119.853 90.6682 65.2009 83.8589 119.853 83.8574 205.007 GPRESSURE: 9467000 55.2351 92.8717 175.539 134.558 95.6846 99.8709 234.95 115.808 250.775 PRESSAVG: 9467000 -8.12672 2.11769 -0.935784 2.11775 -16.8775 6.32087 -0.935793 6.32086 13.0386 GPRESSAVG: 9467000 -8.3587 2.24198 -1.25079 2.53873 -16.8122 6.73449 -0.791983 6.01852 12.966 TIMING: 9467000 CPU: 24889, 0.00257578/step Wall: 24889, 0.00257578/step, 0.381359 hours remaining, 210.964844 MB of memory in use. ENERGY: 9467000 651.2823 1927.1189 1843.0943 114.2520 -213422.6521 18600.3437 0.0000 0.0000 34420.0850 -155866.4759 297.9773 -190286.5609 -155770.4000 298.5745 104.3245 133.8983 564056.9094 -3.9885 -4.0683 PRESSURE: 9468000 41.7807 -111.267 16.0628 -111.268 -49.8443 21.5167 16.062 21.5178 125.57 GPRESSURE: 9468000 131.807 -103.711 -79.6914 -116.341 -52.3007 -3.43472 99.7938 23.917 132.763 PRESSAVG: 9468000 42.6864 -8.61662 -8.07511 -8.61666 -15.8464 31.1657 -8.07511 31.1657 -42.0727 GPRESSAVG: 9468000 42.9258 -9.07797 -8.00347 -8.74142 -15.759 31.4339 -8.10563 31.3774 -42.363 TIMING: 9468000 CPU: 24891.6, 0.00258098/step Wall: 24891.6, 0.00258098/step, 0.381412 hours remaining, 210.964844 MB of memory in use. ENERGY: 9468000 649.0668 1988.0125 1822.8688 100.6767 -213236.2757 18141.0984 0.0000 0.0000 34537.4063 -155997.1464 298.9930 -190534.5526 -155906.8251 298.5410 39.1687 70.7565 560253.5691 -5.0776 -5.0654 LDB: ============= START OF LOAD BALANCING ============== 24895.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24895.8 LDB: =============== DONE WITH MIGRATION ================ 24895.8 LDB: ============= START OF LOAD BALANCING ============== 24896 LDB: Largest compute 5808 load 0.026321 is 21.9% of average load 0.120395 LDB: Average compute 0.001352 is 1.1% of average load 0.120395 LDB: TIME 24896 LOAD: AVG 0.120395 MAX 0.167191 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.531 MB LDB: TIME 24896 LOAD: AVG 0.120395 MAX 0.167191 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: TIME 24896 LOAD: AVG 0.120395 MAX 0.167191 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24896 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24896 PRESSURE: 9469000 255.99 -157.148 83.2307 -157.147 -205.349 69.6842 83.2308 69.684 -1.92219 GPRESSURE: 9469000 310.075 -126.922 69.6621 -95.6453 -139.636 16.2128 83.6787 102.474 -34.1413 PRESSAVG: 9469000 -13.648 17.343 0.459993 17.343 -21.0924 17.8471 0.459985 17.847 47.7735 GPRESSAVG: 9469000 -13.5976 17.5868 0.717516 17.6608 -21.0088 17.2437 0.323583 17.9242 47.7037 TIMING: 9469000 CPU: 24894.2, 0.00259475/step Wall: 24894.2, 0.00259475/step, 0.382725 hours remaining, 211.074219 MB of memory in use. ENERGY: 9469000 612.9404 1879.4584 1822.8841 121.7081 -213003.2638 18139.9277 0.0000 0.0000 34545.2818 -155881.0633 299.0612 -190426.3451 -155784.2461 298.8396 16.2397 45.4326 561710.3231 4.3444 4.3658 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9470000 WRITING COORDINATES TO RESTART FILE AT STEP 9470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9470000 -161.314 -15.5973 25.3359 -15.5976 -114.765 -15.6234 25.3362 -15.6235 -234.063 GPRESSURE: 9470000 -112.884 -22.6129 89.5494 -9.81763 -97.7794 65.392 -14.8354 -25.4225 -202.481 PRESSAVG: 9470000 -36.0187 -9.7194 -12.5431 -9.71939 4.83472 37.0994 -12.5431 37.0994 29.6178 GPRESSAVG: 9470000 -36.2246 -10.1463 -12.0778 -9.76249 4.66541 37.4819 -12.7544 37.1555 29.8843 TIMING: 9470000 CPU: 24896.8, 0.00259836/step Wall: 24896.8, 0.00259836/step, 0.382537 hours remaining, 211.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9470000 661.5858 1876.7453 1832.9692 97.9191 -212623.3964 17823.7354 0.0000 0.0000 34691.6209 -155638.8207 300.3280 -190330.4416 -155541.2666 298.9962 -170.0473 -137.7145 561355.0198 -0.5220 -0.5583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9470000 PRESSURE: 9471000 171.736 -64.6475 -159.04 -64.6491 93.3481 35.2835 -159.04 35.285 122.959 GPRESSURE: 9471000 253.359 -48.0846 -185.202 -100.006 109.276 66.5637 -59.1382 32.2497 117.001 PRESSAVG: 9471000 2.11256 -24.3574 2.71778 -24.3574 2.14143 2.84194 2.71777 2.84195 -9.56701 GPRESSAVG: 9471000 2.2002 -24.1673 3.03058 -24.3588 2.3286 2.543 2.6041 3.02788 -9.74618 TIMING: 9471000 CPU: 24899.4, 0.00259267/step Wall: 24899.4, 0.00259267/step, 0.380979 hours remaining, 211.273438 MB of memory in use. ENERGY: 9471000 614.8095 1915.7472 1834.6831 118.2745 -213195.5735 18302.0823 0.0000 0.0000 34584.6253 -155825.3516 299.4018 -190409.9769 -155727.3608 299.1140 129.3476 159.8788 561436.6554 -1.7710 -1.7391 PRESSURE: 9472000 -125.819 2.21207 35.1287 2.21221 -165.818 -45.9117 35.1276 -45.911 -227.873 GPRESSURE: 9472000 -24.8504 -4.43285 -4.60273 -8.59562 -170.217 -76.8559 -41.0559 -27.9857 -221.352 PRESSAVG: 9472000 -3.38789 6.08312 -17.9933 6.08308 35.7385 0.0689453 -17.9933 0.0689338 -33.0833 GPRESSAVG: 9472000 -3.28003 6.11061 -18.6692 6.26443 35.5044 -0.167152 -17.3956 0.303431 -32.8942 TIMING: 9472000 CPU: 24902, 0.00258143/step Wall: 24902, 0.00258143/step, 0.37861 hours remaining, 211.273438 MB of memory in use. ENERGY: 9472000 649.0799 1951.1381 1840.2483 105.0439 -212690.3528 17823.3049 0.0000 0.0000 34341.4830 -155980.0547 297.2969 -190321.5377 -155891.1221 298.5263 -173.1698 -138.8063 562297.6372 -0.2442 -0.2233 LDB: ============= START OF LOAD BALANCING ============== 24906.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24906.1 LDB: =============== DONE WITH MIGRATION ================ 24906.1 LDB: ============= START OF LOAD BALANCING ============== 24906.4 LDB: Largest compute 5808 load 0.027166 is 22.6% of average load 0.120378 LDB: Average compute 0.001363 is 1.1% of average load 0.120378 LDB: TIME 24906.4 LOAD: AVG 0.120378 MAX 0.16518 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.586 MB LDB: TIME 24906.4 LOAD: AVG 0.120378 MAX 0.16518 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.656 MB LDB: TIME 24906.4 LOAD: AVG 0.120378 MAX 0.16518 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.656 MB LDB: ============== END OF LOAD BALANCING =============== 24906.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24906.4 PRESSURE: 9473000 -22.1446 114.137 -135.833 114.137 -217.745 76.4111 -135.833 76.4115 35.2321 GPRESSURE: 9473000 10.103 112.124 -122.782 73.5375 -165.641 108.799 -85.1024 84.7947 53.6418 PRESSAVG: 9473000 32.3728 -10.5216 -5.63591 -10.5216 -20.2701 -0.501033 -5.63593 -0.501126 -26.8963 GPRESSAVG: 9473000 32.3336 -10.2026 -5.69652 -10.7693 -20.2712 -0.281185 -5.50423 -0.865401 -26.8058 TIMING: 9473000 CPU: 24904.6, 0.0025864/step Wall: 24904.6, 0.0025864/step, 0.37862 hours remaining, 212.285156 MB of memory in use. ENERGY: 9473000 606.2066 1848.3064 1823.0952 110.3680 -212753.5977 18051.6464 0.0000 0.0000 34671.3700 -155642.6051 300.1527 -190313.9751 -155542.6274 298.3765 -68.2191 -33.9654 562705.6030 -4.9312 -4.9145 PRESSURE: 9474000 114.211 114.275 94.9036 114.276 104.997 -119.573 94.9027 -119.571 111.681 GPRESSURE: 9474000 99.3328 124.721 187.745 58.049 166.168 -79.3464 46.1202 -152.452 146.396 PRESSAVG: 9474000 41.0863 24.669 -31.4973 24.669 0.991575 -11.863 -31.4973 -11.863 -34.7741 GPRESSAVG: 9474000 41.1296 24.2874 -30.9383 24.6345 0.858373 -11.6899 -32.1471 -12.2125 -34.7266 TIMING: 9474000 CPU: 24907.2, 0.0025861/step Wall: 24907.2, 0.0025861/step, 0.377858 hours remaining, 212.488281 MB of memory in use. ENERGY: 9474000 650.0685 1858.6288 1844.4238 109.8340 -213266.9315 18384.5178 0.0000 0.0000 34551.3132 -155868.1453 299.1134 -190419.4585 -155771.4720 299.4078 110.2963 137.2992 560965.8815 2.4346 2.4205 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9475000 WRITING COORDINATES TO RESTART FILE AT STEP 9475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9475000 29.9373 32.3232 -84.7702 32.3229 85.0565 98.4985 -84.7697 98.4976 8.1664 GPRESSURE: 9475000 41.5047 62.4311 -116.446 44.8937 96.6098 -9.33452 -25.4584 100.525 87.736 PRESSAVG: 9475000 16.9172 18.0435 3.38752 18.0435 -12.1577 -5.88963 3.38753 -5.8896 13.1823 GPRESSAVG: 9475000 16.7878 17.8991 2.96868 18.4799 -12.0703 -6.21705 4.35833 -5.64656 13.4766 TIMING: 9475000 CPU: 24909.9, 0.00270308/step Wall: 24909.9, 0.00270308/step, 0.394199 hours remaining, 212.800781 MB of memory in use. ENERGY: 9475000 650.6794 1884.6108 1837.6384 102.9928 -213431.0076 18446.5610 0.0000 0.0000 34553.8423 -155954.6829 299.1353 -190508.5252 -155863.4041 298.6809 41.0534 75.2835 563609.5567 5.9806 6.0647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9475000 PRESSURE: 9476000 67.9872 -129.21 78.2775 -129.21 -3.30046 -37.835 78.2766 -37.8343 20.8815 GPRESSURE: 9476000 97.7091 -227.414 118.98 -40.0151 64.9794 -26.2373 -58.1853 -38.4598 25.0958 PRESSAVG: 9476000 -14.9973 12.8406 -1.45704 12.8406 4.36843 -6.1377 -1.45698 -6.1377 -2.36346 GPRESSAVG: 9476000 -14.7944 12.6215 -1.22075 12.7268 4.57965 -6.15759 -1.6887 -6.21079 -2.70653 TIMING: 9476000 CPU: 24912.5, 0.00259804/step Wall: 24912.5, 0.00259804/step, 0.378159 hours remaining, 212.929688 MB of memory in use. ENERGY: 9476000 657.7586 1863.4498 1853.2085 114.4432 -213330.0249 18488.0746 0.0000 0.0000 34333.7710 -156019.3192 297.2301 -190353.0902 -155922.9736 298.8694 28.5227 62.5948 563599.0251 -4.3308 -4.3071 LDB: ============= START OF LOAD BALANCING ============== 24916.6 LDB: ============== END OF LOAD BALANCING =============== 24916.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24916.6 LDB: ============= START OF LOAD BALANCING ============== 24916.9 LDB: Largest compute 5808 load 0.026677 is 22.2% of average load 0.120362 LDB: Average compute 0.001363 is 1.1% of average load 0.120362 LDB: TIME 24916.9 LOAD: AVG 0.120362 MAX 0.166903 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.023 MB LDB: TIME 24916.9 LOAD: AVG 0.120362 MAX 0.166903 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.027 MB LDB: TIME 24916.9 LOAD: AVG 0.120362 MAX 0.166903 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.027 MB LDB: ============== END OF LOAD BALANCING =============== 24916.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24916.9 PRESSURE: 9477000 115.928 45.0673 262.697 45.0679 228.362 60.6337 262.698 60.633 75.4654 GPRESSURE: 9477000 110.032 109.412 249.266 58.5926 267.442 37.9694 268.928 39.8415 139.144 PRESSAVG: 9477000 21.0453 1.64956 2.61935 1.6496 -21.5966 16.5424 2.61937 16.5424 35.2589 GPRESSAVG: 9477000 20.7505 1.99907 2.54943 1.78384 -21.5773 16.4742 2.32993 17.1107 35.707 TIMING: 9477000 CPU: 24915.1, 0.00260677/step Wall: 24915.1, 0.00260677/step, 0.378706 hours remaining, 212.589844 MB of memory in use. ENERGY: 9477000 604.9480 1946.2120 1850.2161 99.7150 -212918.5360 18164.2435 0.0000 0.0000 34517.6633 -155735.5380 298.8221 -190253.2013 -155638.8793 298.4922 139.9184 172.2062 561567.7351 11.5692 11.6267 PRESSURE: 9478000 31.7903 -51.0281 59.2615 -51.0273 60.6206 20.5287 59.2605 20.5291 -0.320441 GPRESSURE: 9478000 33.0258 -13.4374 24.1203 -74.0468 100.17 98.0855 71.9363 0.364431 65.8331 PRESSAVG: 9478000 -1.46157 -27.1029 -19.3277 -27.1029 -12.6008 12.9686 -19.3277 12.9685 -2.56443 GPRESSAVG: 9478000 -1.3506 -27.2099 -19.3554 -27.145 -12.2648 13.5545 -19.5503 12.4799 -2.59381 TIMING: 9478000 CPU: 24917.7, 0.00259496/step Wall: 24917.7, 0.00259496/step, 0.376269 hours remaining, 212.863281 MB of memory in use. ENERGY: 9478000 643.7464 1825.8581 1841.3514 107.1007 -212859.8951 18230.9474 0.0000 0.0000 34553.4264 -155657.4648 299.1317 -190210.8912 -155556.3949 299.6048 30.6968 66.3430 561688.4155 -5.5423 -5.4031 PRESSURE: 9479000 -189.338 54.4158 177.624 54.4149 38.8506 117.425 177.625 117.426 -38.9502 GPRESSURE: 9479000 -165.933 44.6361 183.337 18.8291 52.3558 127.713 89.7937 63.9387 18.1296 PRESSAVG: 9479000 -7.50467 -17.7954 23.8612 -17.7955 13.6647 -24.7978 23.8613 -24.7977 17.2281 GPRESSAVG: 9479000 -7.33176 -18.0217 23.9937 -18.0017 13.6708 -25.1882 24.1647 -24.6006 17.0238 TIMING: 9479000 CPU: 24920.3, 0.00259292/step Wall: 24920.3, 0.00259292/step, 0.375253 hours remaining, 212.863281 MB of memory in use. ENERGY: 9479000 663.9249 1875.0749 1843.0835 92.2062 -212898.8641 18157.6228 0.0000 0.0000 34507.4055 -155759.5465 298.7333 -190266.9520 -155654.1173 299.3548 -63.1458 -31.8159 562488.0294 7.7961 7.7876 PRESSURE: 9480000 114.988 -22.258 -51.2567 -22.2576 -39.5349 34.7947 -51.2572 34.7958 -103.748 GPRESSURE: 9480000 122.446 96.5527 -58.4627 -27.8859 11.0805 86.3186 -23.4946 -69.7106 -61.2762 PRESSAVG: 9480000 -10.8578 3.55853 5.32829 3.55854 1.37222 -17.0099 5.32835 -17.0098 -6.11427 GPRESSAVG: 9480000 -10.8271 4.07888 5.28948 3.13646 1.44992 -17.2026 5.35945 -16.6983 -5.89378 TIMING: 9480000 CPU: 24922.9, 0.00259176/step Wall: 24922.9, 0.00259176/step, 0.374365 hours remaining, 212.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9480000 638.8227 1865.4843 1847.2649 113.5567 -212900.0397 18184.6045 0.0000 0.0000 34422.4035 -155827.9032 297.9974 -190250.3067 -155729.4887 298.8999 -9.4314 24.0833 562183.4909 -5.1999 -5.0903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9480000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9480000 WRITING COORDINATES TO RESTART FILE AT STEP 9480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24927 LDB: ============== END OF LOAD BALANCING =============== 24927 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24927 LDB: ============= START OF LOAD BALANCING ============== 24927.3 LDB: Largest compute 5808 load 0.024984 is 20.8% of average load 0.120392 LDB: Average compute 0.001362 is 1.1% of average load 0.120392 LDB: TIME 24927.3 LOAD: AVG 0.120392 MAX 0.16797 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.754 MB LDB: TIME 24927.3 LOAD: AVG 0.120392 MAX 0.16797 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.957 MB LDB: TIME 24927.3 LOAD: AVG 0.120392 MAX 0.16797 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.957 MB LDB: ============== END OF LOAD BALANCING =============== 24927.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24927.3 PRESSURE: 9481000 -31.6673 29.3469 22.2733 29.3469 25.1887 -26.9951 22.2748 -26.9953 -197.729 GPRESSURE: 9481000 -19.5067 22.847 -23.412 8.44987 97.1663 29.2485 21.2707 -112.115 -181.617 PRESSAVG: 9481000 -13.3548 16.5807 -1.37365 16.5807 4.37982 22.6523 -1.37363 22.6523 10.5758 GPRESSAVG: 9481000 -13.4888 16.643 -0.773985 17.0981 4.5562 23.4217 -1.55521 21.7765 10.5477 TIMING: 9481000 CPU: 24925.5, 0.00262217/step Wall: 24925.5, 0.00262217/step, 0.378029 hours remaining, 210.968750 MB of memory in use. ENERGY: 9481000 629.2079 1828.1614 1842.7464 123.0314 -212988.7939 18130.1247 0.0000 0.0000 34686.5617 -155748.9604 300.2842 -190435.5221 -155657.0153 299.0210 -68.0692 -34.6524 561572.2530 0.5336 0.5384 PRESSURE: 9482000 -14.7878 6.85538 62.8456 6.85486 -97.1605 -18.0414 62.846 -18.0419 -223.791 GPRESSURE: 9482000 -33.4915 -1.92135 -5.19694 -20.1863 -45.7365 -63.4598 61.8665 49.0592 -168.54 PRESSAVG: 9482000 -27.3719 -8.58217 -10.7397 -8.5822 11.0704 -21.4208 -10.7397 -21.4208 14.0132 GPRESSAVG: 9482000 -27.4176 -8.68745 -11.2658 -8.82568 11.2673 -21.7508 -10.5944 -21.3156 13.9295 TIMING: 9482000 CPU: 24928.1, 0.00257704/step Wall: 24928.1, 0.00257704/step, 0.370807 hours remaining, 210.968750 MB of memory in use. ENERGY: 9482000 649.9774 1963.9073 1853.1140 108.6853 -212689.6925 18092.5335 0.0000 0.0000 34472.9540 -155548.5209 298.4350 -190021.4749 -155461.1225 299.2726 -111.9131 -82.5894 563168.8787 -0.7628 -0.7402 PRESSURE: 9483000 -260.554 -18.0102 -112.826 -18.0111 -123.495 -2.39494 -112.825 -2.39577 -104.823 GPRESSURE: 9483000 -233.803 -48.6459 -89.6977 -96.9849 -73.4229 -33.142 -81.2153 -6.30927 -79.951 PRESSAVG: 9483000 1.82195 -20.9109 2.16422 -20.9108 -11.0079 9.11875 2.16423 9.11877 0.388018 GPRESSAVG: 9483000 1.82822 -21.201 2.68299 -20.9522 -11.3162 9.27569 2.05457 9.17064 0.584393 TIMING: 9483000 CPU: 24930.6, 0.00258052/step Wall: 24930.6, 0.00258052/step, 0.370592 hours remaining, 210.968750 MB of memory in use. ENERGY: 9483000 688.8209 1942.5660 1869.4782 106.6115 -212823.7597 18043.4636 0.0000 0.0000 34521.4596 -155651.3598 298.8549 -190172.8194 -155557.2148 300.0647 -162.9573 -129.0588 562971.7130 -2.9326 -2.9679 PRESSURE: 9484000 46.9423 30.2386 66.3054 30.2381 -224.188 -60.7322 66.305 -60.7328 -83.5324 GPRESSURE: 9484000 65.9475 14.4772 110.454 84.2694 -135.28 -73.4042 120.509 -127.498 -87.1952 PRESSAVG: 9484000 16.762 7.65416 -7.77724 7.65418 37.0584 -5.44869 -7.77724 -5.4487 -34.5441 GPRESSAVG: 9484000 16.7672 7.54189 -7.62237 7.84531 37.1295 -5.5341 -7.53551 -5.63311 -34.5036 TIMING: 9484000 CPU: 24933.2, 0.00259097/step Wall: 24933.2, 0.00259097/step, 0.371372 hours remaining, 210.968750 MB of memory in use. ENERGY: 9484000 660.1842 1875.1573 1831.7895 99.3204 -212665.6888 18066.4074 0.0000 0.0000 34491.0549 -155641.7751 298.5917 -190132.8301 -155536.9110 299.6138 -86.9260 -52.1759 562144.6000 6.4255 6.4644 LDB: ============= START OF LOAD BALANCING ============== 24937.4 LDB: ============== END OF LOAD BALANCING =============== 24937.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24937.4 LDB: ============= START OF LOAD BALANCING ============== 24937.6 LDB: Largest compute 5797 load 0.025794 is 21.4% of average load 0.120342 LDB: Average compute 0.001355 is 1.1% of average load 0.120342 LDB: TIME 24937.6 LOAD: AVG 0.120342 MAX 0.170138 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 24937.6 LOAD: AVG 0.120342 MAX 0.170138 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.258 MB LDB: TIME 24937.6 LOAD: AVG 0.120342 MAX 0.170138 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24937.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24937.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9485000 WRITING COORDINATES TO RESTART FILE AT STEP 9485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9485000 29.3696 -96.9437 -63.6421 -96.9435 58.9282 0.784015 -63.641 0.784788 -7.54276 GPRESSURE: 9485000 32.8801 -47.7591 -69.734 -61.7343 153.79 106.478 -14.45 -46.1162 -11.7569 PRESSAVG: 9485000 18.869 33.9656 11.5385 33.9655 19.2608 -29.144 11.5385 -29.144 -29.5234 GPRESSAVG: 9485000 19.0421 34.5985 11.225 33.5451 19.0765 -29.0451 11.4948 -28.8259 -29.4323 TIMING: 9485000 CPU: 24937, 0.00378265/step Wall: 24937, 0.00378265/step, 0.541129 hours remaining, 211.808594 MB of memory in use. ENERGY: 9485000 664.7366 1885.8773 1848.1498 103.3461 -212913.5875 18247.2014 0.0000 0.0000 34702.5209 -155461.7554 300.4224 -190164.2764 -155368.6433 299.8827 26.9184 58.3044 562024.9317 2.8688 2.8954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9485000 PRESSURE: 9486000 56.7544 -10.7824 3.01533 -10.7838 -59.4744 17.3543 3.01633 17.3537 -5.93388 GPRESSURE: 9486000 110.842 80.2659 -38.0357 -54.2669 6.01032 -23.9922 42.9433 56.7579 -25.106 PRESSAVG: 9486000 7.8828 0.107268 -12.7655 0.10725 10.5652 -19.4931 -12.7655 -19.4931 -24.9259 GPRESSAVG: 9486000 8.10315 -0.202157 -12.7254 0.703559 10.6388 -19.4451 -13.0582 -19.3017 -25.4511 TIMING: 9486000 CPU: 24939.6, 0.00259957/step Wall: 24939.6, 0.00259957/step, 0.37116 hours remaining, 211.808594 MB of memory in use. ENERGY: 9486000 619.7845 1881.0667 1827.6719 108.4930 -212397.6374 18035.6073 0.0000 0.0000 34471.7236 -155453.2904 298.4244 -189925.0140 -155360.0983 299.5581 -2.8846 30.5821 563257.9910 -2.1593 -2.2364 PRESSURE: 9487000 -29.3444 -166.605 -7.98078 -166.606 -382.032 -26.1941 -7.98067 -26.1938 -218.857 GPRESSURE: 9487000 1.21115 -176.875 5.38282 -176.759 -349.359 64.8989 -49.684 -2.43346 -174.509 PRESSAVG: 9487000 14.3992 -5.9282 -11.7561 -5.92817 23.783 1.4212 -11.7561 1.42116 -12.0422 GPRESSAVG: 9487000 14.324 -6.1996 -12.1853 -5.99401 23.7452 1.04612 -11.6803 1.41161 -11.9085 TIMING: 9487000 CPU: 24942.2, 0.00260426/step Wall: 24942.2, 0.00260426/step, 0.371106 hours remaining, 211.808594 MB of memory in use. ENERGY: 9487000 671.0303 1860.4240 1826.7762 111.6159 -212546.2171 17967.8658 0.0000 0.0000 34408.9218 -155699.5831 297.8807 -190108.5050 -155609.5128 299.9953 -210.0778 -174.2191 563125.3526 8.7133 8.7203 PRESSURE: 9488000 115.585 -13.8055 -20.2779 -13.806 -184.699 98.252 -20.2782 98.2519 -108.916 GPRESSURE: 9488000 150.554 -50.2521 -49.5411 29.475 -148.725 66.1129 -86.6493 158.536 -75.752 PRESSAVG: 9488000 11.1985 7.22693 -13.5983 7.22694 -23.6389 24.174 -13.5983 24.174 28.5455 GPRESSAVG: 9488000 10.9817 7.30616 -13.5224 7.16481 -23.5973 24.6223 -13.3818 23.9351 28.8355 TIMING: 9488000 CPU: 24944.8, 0.00258839/step Wall: 24944.8, 0.00258839/step, 0.368126 hours remaining, 211.808594 MB of memory in use. ENERGY: 9488000 627.0602 1837.2065 1832.4895 110.3905 -212948.4612 18033.7007 0.0000 0.0000 34488.8947 -156018.7191 298.5730 -190507.6138 -155928.1186 299.3137 -59.3432 -24.6411 561492.0411 5.3684 5.4066 LDB: ============= START OF LOAD BALANCING ============== 24948.9 LDB: ============== END OF LOAD BALANCING =============== 24948.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24948.9 LDB: ============= START OF LOAD BALANCING ============== 24949.2 LDB: Largest compute 5797 load 0.026147 is 21.7% of average load 0.120344 LDB: Average compute 0.001358 is 1.1% of average load 0.120344 LDB: TIME 24949.2 LOAD: AVG 0.120344 MAX 0.17015 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 24949.2 LOAD: AVG 0.120344 MAX 0.17015 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 24949.2 LOAD: AVG 0.120344 MAX 0.17015 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24949.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24949.2 PRESSURE: 9489000 47.5119 35.4301 -72.2494 35.4296 -146.897 31.634 -72.2497 31.6353 124.561 GPRESSURE: 9489000 130.543 -11.5604 -8.51335 93.2348 -122.474 35.4759 -91.2587 111.121 122.165 PRESSAVG: 9489000 20.7479 -3.15296 3.78565 -3.15288 -36.6238 0.840585 3.78566 0.840569 29.633 GPRESSAVG: 9489000 20.9217 -3.19079 4.04737 -3.02245 -36.868 0.710814 3.271 0.882898 29.5498 TIMING: 9489000 CPU: 24947.4, 0.00260304/step Wall: 24947.4, 0.00260304/step, 0.369487 hours remaining, 210.757812 MB of memory in use. ENERGY: 9489000 634.0008 1955.9711 1824.9387 100.8822 -213083.9246 18147.4103 0.0000 0.0000 34447.1061 -155973.6155 298.2112 -190420.7216 -155882.5606 298.1932 8.3918 43.4111 559963.0737 4.5857 4.5345 PRESSURE: 9490000 98.1533 -45.3011 52.1931 -45.3011 -99.2003 -14.8575 52.1929 -14.8579 53.5792 GPRESSURE: 9490000 113.306 -29.7598 80.7078 -120.877 -31.7643 -63.2343 62.0111 -53.4065 62.0297 PRESSAVG: 9490000 -29.4001 17.4937 12.5001 17.4937 15.0899 -0.680592 12.5001 -0.680653 8.64385 GPRESSAVG: 9490000 -29.4451 17.4562 12.0758 17.056 15.2757 -0.87518 12.8172 -0.78718 8.61714 TIMING: 9490000 CPU: 24950, 0.00258213/step Wall: 24950, 0.00258213/step, 0.365801 hours remaining, 211.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9490000 678.7445 1869.8323 1841.1698 112.7529 -213144.5869 18406.6913 0.0000 0.0000 34519.1971 -155716.1990 298.8353 -190235.3961 -155624.5616 298.4420 17.5107 47.8570 562280.6641 -1.8888 -1.8508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9490000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9490000 WRITING COORDINATES TO RESTART FILE AT STEP 9490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9491000 -193.042 105.361 -86.6115 105.362 -206.032 -169.968 -86.6121 -169.97 -17.1822 GPRESSURE: 9491000 -118.798 84.4979 -73.6989 43.4409 -149.557 -151.237 -142.438 -215.719 -48.7734 PRESSAVG: 9491000 23.5954 11.3243 -9.04725 11.3243 -28.0217 -24.5499 -9.04728 -24.5499 10.8799 GPRESSAVG: 9491000 23.485 11.3077 -8.89377 11.0488 -27.7349 -24.6108 -9.3632 -24.6151 10.8959 TIMING: 9491000 CPU: 24952.7, 0.00268616/step Wall: 24952.7, 0.00268616/step, 0.379794 hours remaining, 211.093750 MB of memory in use. ENERGY: 9491000 657.3151 1851.1015 1849.5553 114.4392 -212225.7123 17976.8928 0.0000 0.0000 34512.3976 -155264.0107 298.7765 -189776.4083 -155168.8104 299.6038 -138.7521 -105.7095 563524.7736 2.1512 2.2153 PRESSURE: 9492000 41.9894 13.3802 -81.7716 13.38 -83.9081 -64.6064 -81.7728 -64.606 170.442 GPRESSURE: 9492000 96.0456 42.335 -107.087 -63.7302 -57.0421 -42.38 -84.6851 -77.3057 178.066 PRESSAVG: 9492000 8.89304 5.65685 -11.7001 5.65687 -4.94954 -26.7444 -11.7001 -26.7443 -7.89863 GPRESSAVG: 9492000 9.10585 5.80154 -11.6895 6.07283 -5.19911 -26.4576 -11.4021 -26.785 -7.72194 TIMING: 9492000 CPU: 24955.2, 0.00258196/step Wall: 24955.2, 0.00258196/step, 0.364344 hours remaining, 211.093750 MB of memory in use. ENERGY: 9492000 671.3050 1911.0075 1859.6649 110.5634 -213052.2230 18279.7143 0.0000 0.0000 34684.8777 -155535.0902 300.2697 -190219.9679 -155434.3646 299.9015 42.8412 72.3565 561566.0108 -1.3184 -1.2717 LDB: ============= START OF LOAD BALANCING ============== 24959.4 LDB: ============== END OF LOAD BALANCING =============== 24959.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24959.4 LDB: ============= START OF LOAD BALANCING ============== 24959.7 LDB: Largest compute 5797 load 0.026093 is 21.7% of average load 0.120319 LDB: Average compute 0.001361 is 1.1% of average load 0.120319 LDB: TIME 24959.7 LOAD: AVG 0.120319 MAX 0.165673 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 24959.7 LOAD: AVG 0.120319 MAX 0.165673 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 24959.7 LOAD: AVG 0.120319 MAX 0.165673 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24959.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24959.7 PRESSURE: 9493000 -72.3053 154.255 -185.047 154.255 -157.466 80.6011 -185.047 80.6 52.0618 GPRESSURE: 9493000 -63.5512 180.023 -157.127 158.119 -88.4524 139.729 -163.056 -3.47521 69.4365 PRESSAVG: 9493000 -6.23159 17.781 6.48523 17.7809 -12.184 16.7281 6.48522 16.728 24.2953 GPRESSAVG: 9493000 -6.21346 18.0649 6.91199 17.4932 -12.0522 16.5438 6.44758 16.6275 24.3735 TIMING: 9493000 CPU: 24957.9, 0.0026019/step Wall: 24957.9, 0.0026019/step, 0.366434 hours remaining, 210.765625 MB of memory in use. ENERGY: 9493000 633.0064 1891.7496 1853.1038 107.9704 -212802.1393 18187.9211 0.0000 0.0000 34679.6725 -155448.7156 300.2246 -190128.3881 -155355.1647 300.1273 -59.2366 -27.5224 562479.7098 1.9599 2.0359 PRESSURE: 9494000 -9.93622 -104.335 120.769 -104.336 61.8245 -35.0047 120.769 -35.0042 -436.536 GPRESSURE: 9494000 -17.8777 -100.929 86.1708 -13.9616 64.0966 -58.989 13.5409 -91.9072 -336.407 PRESSAVG: 9494000 14.8819 -10.7737 21.355 -10.7737 16.2039 -2.18189 21.3549 -2.18193 -12.399 GPRESSAVG: 9494000 14.9343 -11.159 21.3296 -10.4085 15.8834 -2.48892 21.2786 -1.61054 -12.0116 TIMING: 9494000 CPU: 24960.5, 0.0026053/step Wall: 24960.5, 0.0026053/step, 0.36619 hours remaining, 210.964844 MB of memory in use. ENERGY: 9494000 652.0579 1845.1252 1840.7517 113.5602 -212975.7935 18070.5832 0.0000 0.0000 34829.7901 -155623.9251 301.5242 -190453.7152 -155528.7377 299.7809 -128.2161 -96.7295 562223.2895 6.2290 6.2687 PRESSURE: 9495000 41.6562 -100.918 182.05 -100.918 -40.5453 -103.909 182.05 -103.909 -83.9123 GPRESSURE: 9495000 71.8353 3.69581 203.797 -124.932 4.29553 -135.423 215.067 -101.939 -59.6456 PRESSAVG: 9495000 17.2972 -5.98424 -5.13018 -5.98425 14.186 0.844714 -5.13015 0.844741 -21.2675 GPRESSAVG: 9495000 17.3293 -5.87632 -5.16053 -5.92064 14.1825 1.08551 -4.95879 0.425704 -21.4251 TIMING: 9495000 CPU: 24963, 0.00258771/step Wall: 24963, 0.00258771/step, 0.362998 hours remaining, 210.964844 MB of memory in use. ENERGY: 9495000 635.8014 1906.6202 1853.3660 119.4681 -212570.2352 17977.0854 0.0000 0.0000 34650.4469 -155427.4473 299.9716 -190077.8942 -155331.7308 300.2842 -27.6005 5.4951 562151.2458 3.4053 3.3623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9495000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9495000 WRITING COORDINATES TO RESTART FILE AT STEP 9495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9496000 79.4674 -202.663 -94.1385 -202.664 141.146 -195.696 -94.1382 -195.697 167.053 GPRESSURE: 9496000 126.136 -167.109 -111.419 -193.978 187.91 -189.954 -208.655 -157.725 176.986 PRESSAVG: 9496000 8.48852 -14.1613 13.6258 -14.1613 7.95539 -26.2119 13.6258 -26.2119 -23.1128 GPRESSAVG: 9496000 8.34954 -14.3835 13.7576 -13.8046 7.77908 -26.7521 13.2192 -25.7203 -22.9152 TIMING: 9496000 CPU: 24965.7, 0.00260567/step Wall: 24965.7, 0.00260567/step, 0.364793 hours remaining, 210.964844 MB of memory in use. ENERGY: 9496000 637.0877 1940.0635 1842.3714 113.0017 -212563.7285 18140.2094 0.0000 0.0000 34675.0077 -155215.9871 300.1842 -189890.9948 -155124.9863 300.6741 129.2220 163.6772 562054.1754 -2.2230 -2.2622 LDB: ============= START OF LOAD BALANCING ============== 24969.8 LDB: ============== END OF LOAD BALANCING =============== 24969.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24969.8 LDB: ============= START OF LOAD BALANCING ============== 24970.1 LDB: Largest compute 5809 load 0.025329 is 21.0% of average load 0.120388 LDB: Average compute 0.001362 is 1.1% of average load 0.120388 LDB: TIME 24970.1 LOAD: AVG 0.120388 MAX 0.169486 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.816 MB LDB: TIME 24970.1 LOAD: AVG 0.120388 MAX 0.169486 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: TIME 24970.1 LOAD: AVG 0.120388 MAX 0.169486 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: ============== END OF LOAD BALANCING =============== 24970.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24970.1 PRESSURE: 9497000 224.01 -76.2133 -54.046 -76.2139 208.334 -32.7194 -54.046 -32.7192 -140.791 GPRESSURE: 9497000 235.559 -90.4404 -13.1486 -51.4697 222.012 -34.9955 -84.3263 -37.9955 -65.2221 PRESSAVG: 9497000 -8.31199 -13.8933 18.9167 -13.8933 -7.6438 3.00094 18.9167 3.00096 -5.04158 GPRESSAVG: 9497000 -8.35168 -13.8845 19.2602 -14.0641 -7.27267 3.20817 18.6147 2.72569 -5.38593 TIMING: 9497000 CPU: 24968.3, 0.00260619/step Wall: 24968.3, 0.00260619/step, 0.364142 hours remaining, 213.011719 MB of memory in use. ENERGY: 9497000 627.7734 1907.9272 1827.4077 110.5342 -212552.0879 18166.9384 0.0000 0.0000 34587.4461 -155324.0609 299.4262 -189911.5070 -155224.4948 300.2323 97.1843 130.7828 561101.8976 -6.9991 -7.0034 PRESSURE: 9498000 414.45 -48.3533 -104.961 -48.3542 -148.043 149.878 -104.96 149.877 205.301 GPRESSURE: 9498000 458.484 -103.447 -68.9231 3.68864 -120.801 82.261 -64.9755 147.975 224.886 PRESSAVG: 9498000 1.98666 5.88388 -28.7404 5.8839 22.3408 10.5371 -28.7404 10.537 -2.40609 GPRESSAVG: 9498000 1.81414 5.98313 -28.945 5.79563 22.4644 10.4277 -28.5577 10.7763 -2.34873 TIMING: 9498000 CPU: 24970.8, 0.00258781/step Wall: 24970.8, 0.00258781/step, 0.360856 hours remaining, 213.218750 MB of memory in use. ENERGY: 9498000 619.1296 1870.7527 1819.0188 107.1833 -212749.6730 18358.4850 0.0000 0.0000 34742.6667 -155232.4371 300.7699 -189975.1037 -155136.3724 300.6055 157.2359 187.5227 563610.9866 7.3071 7.3099 PRESSURE: 9499000 31.4818 54.6037 172.829 54.6043 -166.835 -80.4451 172.829 -80.4445 102.219 GPRESSURE: 9499000 74.0274 -5.93634 185.562 101.276 -132.586 -86.863 175.612 -13.1505 123.681 PRESSAVG: 9499000 14.4675 -3.27595 10.3226 -3.27597 18.7963 8.57417 10.3226 8.57412 -19.6779 GPRESSAVG: 9499000 14.5028 -3.50313 10.3157 -2.95678 18.7846 8.55115 10.0629 8.75311 -19.7923 TIMING: 9499000 CPU: 24973.4, 0.00257943/step Wall: 24973.4, 0.00257943/step, 0.358971 hours remaining, 213.218750 MB of memory in use. ENERGY: 9499000 625.7027 1945.8443 1860.8889 110.8486 -212595.0112 18208.5094 0.0000 0.0000 34646.0305 -155197.1868 299.9333 -189843.2173 -155108.2867 301.0535 -11.0445 21.7074 563858.5820 4.5287 4.4983 PRESSURE: 9500000 -166.344 3.98097 -16.0987 3.98072 -465.097 -68.5575 -16.1002 -68.5564 -161.976 GPRESSURE: 9500000 -176.271 -6.23904 8.99336 -8.41856 -453.646 -2.32253 6.46835 -106.146 -58.7154 PRESSAVG: 9500000 9.41557 -8.81482 24.0192 -8.81483 9.48976 1.6938 24.0192 1.69376 3.18443 GPRESSAVG: 9500000 9.18018 -8.81548 23.9847 -8.83534 9.52901 2.2599 24.3124 1.305 3.30291 TIMING: 9500000 CPU: 24976, 0.00258218/step Wall: 24976, 0.00258218/step, 0.358637 hours remaining, 213.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9500000 680.1977 1883.3469 1815.0699 118.8346 -212388.6747 17931.2969 0.0000 0.0000 34723.6469 -155236.2818 300.6053 -189959.9287 -155138.2954 300.6345 -264.4723 -229.5440 564890.4355 7.3633 7.3374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9500000 WRITING COORDINATES TO RESTART FILE AT STEP 9500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24980.2 LDB: ============== END OF LOAD BALANCING =============== 24980.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24980.2 LDB: ============= START OF LOAD BALANCING ============== 24980.4 LDB: Largest compute 5798 load 0.023802 is 19.8% of average load 0.120312 LDB: Average compute 0.001359 is 1.1% of average load 0.120312 LDB: TIME 24980.4 LOAD: AVG 0.120312 MAX 0.170466 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.895 MB LDB: TIME 24980.4 LOAD: AVG 0.120312 MAX 0.170466 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: TIME 24980.4 LOAD: AVG 0.120312 MAX 0.170466 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: ============== END OF LOAD BALANCING =============== 24980.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24980.4 PRESSURE: 9501000 -32.628 -63.5968 -101.765 -63.5964 -192.689 -58.29 -101.765 -58.2902 -175.085 GPRESSURE: 9501000 -35.728 -67.4906 -180.657 -71.671 -156.584 -68.4179 -55.4956 -88.9191 -114.082 PRESSAVG: 9501000 35.4952 6.71358 -10.5923 6.71359 -29.4411 -11.5073 -10.5922 -11.5074 -6.0667 GPRESSAVG: 9501000 35.5315 7.14296 -10.9438 6.66119 -29.5734 -11.6448 -10.6446 -11.3779 -6.00149 TIMING: 9501000 CPU: 24978.6, 0.00262989/step Wall: 24978.6, 0.00262989/step, 0.364532 hours remaining, 211.277344 MB of memory in use. ENERGY: 9501000 632.8343 1923.9489 1867.6363 104.1584 -212994.4010 18119.9668 0.0000 0.0000 34725.7611 -155620.0952 300.6236 -190345.8563 -155520.7859 300.1644 -133.4675 -102.1314 563840.4227 -0.0042 -0.0145 PRESSURE: 9502000 90.7647 -44.955 15.6424 -44.955 -114.586 -64.6944 15.643 -64.6945 175.554 GPRESSURE: 9502000 82.3212 -28.8306 24.4094 -30.244 -54.4677 -32.6317 28.9726 -50.1817 224.282 PRESSAVG: 9502000 -15.3158 -13.5745 -10.1503 -13.5745 -16.3118 12.5218 -10.1503 12.5218 32.0291 GPRESSAVG: 9502000 -15.4636 -13.2463 -9.66734 -13.7662 -16.2163 12.6639 -10.1405 12.4543 32.226 TIMING: 9502000 CPU: 24981.2, 0.00260298/step Wall: 24981.2, 0.00260298/step, 0.360079 hours remaining, 211.519531 MB of memory in use. ENERGY: 9502000 680.5437 1865.6644 1851.6494 123.1251 -213447.7776 18532.1416 0.0000 0.0000 34715.5109 -155679.1424 300.5348 -190394.6534 -155588.1649 299.1393 50.5776 84.0451 562096.2924 0.1338 0.1821 PRESSURE: 9503000 124.699 -142.035 -69.8433 -142.035 -58.0046 -37.8024 -69.8451 -37.802 -55.6324 GPRESSURE: 9503000 134.455 -183.582 -69.6025 -121.027 40.6689 35.2027 -30.4858 -25.3056 -68.3711 PRESSAVG: 9503000 -0.438601 9.70728 4.17756 9.70728 -35.2832 4.57347 4.17754 4.57343 39.133 GPRESSAVG: 9503000 -0.313848 9.57554 4.03417 9.20782 -35.1331 4.14685 3.98241 5.15794 38.6912 TIMING: 9503000 CPU: 24983.8, 0.00259217/step Wall: 24983.8, 0.00259217/step, 0.357864 hours remaining, 211.519531 MB of memory in use. ENERGY: 9503000 656.4538 1895.8701 1871.5449 112.3572 -212953.1867 18202.9328 0.0000 0.0000 34650.7029 -155563.3250 299.9738 -190214.0278 -155473.3081 299.6861 3.6873 35.5844 560011.7561 1.1371 1.0814 PRESSURE: 9504000 199.275 111.915 -101.045 111.914 -121.046 2.0949 -101.045 2.09484 2.27499 GPRESSURE: 9504000 209.524 124.243 -141.254 73.9292 -108.849 28.1813 -39.5608 40.1491 68.9972 PRESSAVG: 9504000 -19.0815 3.455 32.709 3.45497 18.9288 7.02312 32.7091 7.02312 15.9264 GPRESSAVG: 9504000 -19.1069 3.34464 32.5428 3.91369 18.9664 7.07339 32.3683 6.94655 16.1722 TIMING: 9504000 CPU: 24986.4, 0.00258134/step Wall: 24986.4, 0.00258134/step, 0.355651 hours remaining, 211.605469 MB of memory in use. ENERGY: 9504000 674.7538 1906.8789 1823.5914 109.1714 -212663.0825 18249.8955 0.0000 0.0000 34544.7725 -155354.0190 299.0568 -189898.7915 -155262.9174 300.3476 26.8348 56.5576 562428.8024 5.2579 5.3439 LDB: ============= START OF LOAD BALANCING ============== 24990.6 LDB: ============== END OF LOAD BALANCING =============== 24990.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24990.6 LDB: ============= START OF LOAD BALANCING ============== 24990.8 LDB: Largest compute 5797 load 0.026453 is 22.0% of average load 0.120254 LDB: Average compute 0.001361 is 1.1% of average load 0.120254 LDB: TIME 24990.8 LOAD: AVG 0.120254 MAX 0.168264 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 24990.8 LOAD: AVG 0.120254 MAX 0.168264 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 24990.8 LOAD: AVG 0.120254 MAX 0.168264 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: ============== END OF LOAD BALANCING =============== 24990.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24990.8 PRESSURE: 9505000 -233.539 204.171 104.557 204.172 -154.206 60.8763 104.556 60.8773 -36.6929 GPRESSURE: 9505000 -185.88 176.082 142.396 261.952 -132.832 113.269 77.43 66.5134 -9.78323 PRESSAVG: 9505000 6.67514 26.5747 -26.2463 26.5747 -20.8379 22.839 -26.2463 22.839 -7.27415 GPRESSAVG: 9505000 6.76961 26.853 -26.4737 26.6107 -20.8586 23.2559 -25.5236 22.6559 -7.35888 TIMING: 9505000 CPU: 24989, 0.00260573/step Wall: 24989, 0.00260573/step, 0.358287 hours remaining, 210.828125 MB of memory in use. ENERGY: 9505000 618.1244 1896.9873 1855.0174 109.7110 -212821.6760 17953.9906 0.0000 0.0000 34643.0570 -155744.7882 299.9076 -190387.8452 -155650.1294 299.6208 -141.4793 -109.4983 562069.0189 -7.1456 -7.1493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9505000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9505000 WRITING COORDINATES TO RESTART FILE AT STEP 9505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9506000 -76.8485 -37.5047 -48.0915 -37.5055 44.6306 84.2933 -48.0907 84.2917 35.0931 GPRESSURE: 9506000 -12.0224 32.7424 57.3276 34.4087 111.449 158.562 -69.647 57.0559 -4.27322 PRESSAVG: 9506000 8.66433 23.0007 -13.3651 23.0007 14.6938 11.4975 -13.3651 11.4975 -24.4437 GPRESSAVG: 9506000 8.74791 23.1552 -12.846 22.8322 14.4787 11.5701 -13.5784 11.9466 -24.5218 TIMING: 9506000 CPU: 24991.7, 0.00271259/step Wall: 24991.7, 0.00271259/step, 0.372228 hours remaining, 210.828125 MB of memory in use. ENERGY: 9506000 641.1254 1931.1801 1815.6755 107.7265 -212799.6899 18131.9974 0.0000 0.0000 34353.9444 -155818.0406 297.4047 -190171.9850 -155729.3028 299.1967 0.9584 31.7177 563252.8020 -0.3618 -0.4317 PRESSURE: 9507000 63.6556 -22.0457 126.035 -22.0458 -33.2725 -121.759 126.033 -121.759 213.235 GPRESSURE: 9507000 51.5482 -98.1004 54.1255 -0.0422121 -5.35954 -155.92 106.979 -95.8822 298.774 PRESSAVG: 9507000 22.1075 24.6578 -8.91697 24.6578 17.3382 -24.8023 -8.91698 -24.8023 -13.2963 GPRESSAVG: 9507000 21.6814 24.3523 -9.2374 24.8979 17.4422 -25.4095 -8.87847 -25.0206 -13.0302 TIMING: 9507000 CPU: 24994.3, 0.00258898/step Wall: 24994.3, 0.00258898/step, 0.354546 hours remaining, 210.828125 MB of memory in use. ENERGY: 9507000 600.3412 1952.0805 1851.9906 108.6675 -212756.8457 18005.0231 0.0000 0.0000 34829.9242 -155408.8187 301.5253 -190238.7428 -155312.3955 299.8507 81.2060 114.9874 559982.5057 8.7165 8.6978 PRESSURE: 9508000 -113.227 -58.4786 -203.993 -58.4795 -81.3084 -165.212 -203.992 -165.212 191.708 GPRESSURE: 9508000 -63.5311 -42.8916 -130.155 -118.188 -17.4019 -171.791 -136.103 -183.068 182.668 PRESSAVG: 9508000 -7.54958 -14.497 -5.2525 -14.497 21.2754 -10.857 -5.25248 -10.857 -20.2739 GPRESSAVG: 9508000 -7.41317 -14.476 -5.19487 -14.6098 21.2534 -10.8256 -5.06159 -10.8342 -20.3896 TIMING: 9508000 CPU: 24996.9, 0.00260048/step Wall: 24996.9, 0.00260048/step, 0.355398 hours remaining, 210.828125 MB of memory in use. ENERGY: 9508000 673.4468 1922.7166 1856.6167 116.8143 -212761.1523 18057.3526 0.0000 0.0000 34540.1809 -155594.0244 299.0170 -190134.2053 -155505.8881 300.3210 -0.9423 33.9117 561634.9279 -2.1827 -2.1831 LDB: ============= START OF LOAD BALANCING ============== 25001.1 LDB: ============== END OF LOAD BALANCING =============== 25001.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25001.1 LDB: ============= START OF LOAD BALANCING ============== 25001.3 LDB: Largest compute 5808 load 0.025939 is 21.6% of average load 0.120333 LDB: Average compute 0.001358 is 1.1% of average load 0.120333 LDB: TIME 25001.3 LOAD: AVG 0.120333 MAX 0.166347 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 25001.3 LOAD: AVG 0.120333 MAX 0.166347 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 25001.3 LOAD: AVG 0.120333 MAX 0.166347 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: ============== END OF LOAD BALANCING =============== 25001.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25001.3 PRESSURE: 9509000 282.15 72.6889 -266.517 72.6896 6.63476 155.582 -266.518 155.582 -51.9863 GPRESSURE: 9509000 311.187 44.0845 -182.252 58.7845 13.0942 160.296 -220.083 148.91 28.3281 PRESSAVG: 9509000 -8.98893 2.69447 0.54879 2.69449 26.5749 54.2782 0.548825 54.2782 -11.621 GPRESSAVG: 9509000 -8.6721 2.76551 0.342467 2.61625 26.6602 54.5811 0.52224 54.6406 -11.7756 TIMING: 9509000 CPU: 24999.5, 0.00260609/step Wall: 24999.5, 0.00260609/step, 0.355442 hours remaining, 211.867188 MB of memory in use. ENERGY: 9509000 618.2068 1873.7090 1847.3242 99.6681 -212853.3749 18189.8017 0.0000 0.0000 34558.0160 -155666.6492 299.1714 -190224.6652 -155568.2593 299.7631 78.9329 117.5366 561161.2700 1.9883 2.0708 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9510000 WRITING COORDINATES TO RESTART FILE AT STEP 9510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9510000 -292.14 -7.57225 -34.9006 -7.57378 -229.543 79.9041 -34.9006 79.9044 -236.473 GPRESSURE: 9510000 -252.139 6.95994 -23.9701 -25.1142 -166.766 140.618 -55.2158 93.8556 -240.305 PRESSAVG: 9510000 18.2296 8.16115 5.53368 8.16114 16.9027 29.6526 5.53366 29.6527 -39.6634 GPRESSAVG: 9510000 18.1106 8.12415 6.07964 8.2991 16.7327 29.7806 5.18821 29.1566 -39.6417 TIMING: 9510000 CPU: 25002.1, 0.00260118/step Wall: 25002.1, 0.00260118/step, 0.35405 hours remaining, 211.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9510000 616.9846 1881.7195 1837.9855 110.1493 -212534.5689 17913.8698 0.0000 0.0000 34485.4027 -155688.4575 298.5428 -190173.8602 -155593.5866 299.7998 -252.7187 -219.7367 563199.5049 -1.5104 -1.5995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9510000 PRESSURE: 9511000 -261.822 -59.6912 -75.2169 -59.6902 -102.542 101.066 -75.2155 101.067 -196.885 GPRESSURE: 9511000 -201.382 -48.7748 -47.1301 29.5837 -93.2504 130.202 -71.8086 104.828 -177.457 PRESSAVG: 9511000 -21.2041 -30.6792 -12.6288 -30.6792 -0.844326 -21.3348 -12.6288 -21.3347 14.548 GPRESSAVG: 9511000 -21.3403 -30.6805 -12.936 -30.2357 -0.550642 -21.971 -12.6524 -20.7846 14.4758 TIMING: 9511000 CPU: 25004.7, 0.00258636/step Wall: 25004.7, 0.00258636/step, 0.351313 hours remaining, 211.992188 MB of memory in use. ENERGY: 9511000 626.6513 1904.2055 1855.1111 103.5370 -212727.3252 18001.7838 0.0000 0.0000 34574.4266 -155661.6098 299.3135 -190236.0364 -155565.7245 299.2081 -187.0828 -157.3632 563825.7753 -2.5001 -2.4717 PRESSURE: 9512000 -242.035 52.2462 28.4754 52.2464 -247.863 -52.4 28.4761 -52.3986 -263.771 GPRESSURE: 9512000 -258.627 54.3181 126.89 -9.0241 -202.392 16.6338 73.4127 -0.498552 -186.589 PRESSAVG: 9512000 -17.6336 19.9575 6.08935 19.9574 10.8602 23.0283 6.08934 23.0283 3.53197 GPRESSAVG: 9512000 -17.6094 19.9324 6.27099 19.4881 10.7664 22.8688 5.90451 23.097 3.39904 TIMING: 9512000 CPU: 25007.3, 0.00259117/step Wall: 25007.3, 0.00259117/step, 0.351248 hours remaining, 211.992188 MB of memory in use. ENERGY: 9512000 631.1089 1870.9682 1834.2471 113.6381 -212751.2900 17788.5416 0.0000 0.0000 34420.0406 -156092.7455 297.9769 -190512.7861 -155982.2346 299.3829 -251.2226 -215.8691 562153.7776 -1.0805 -1.1480 LDB: ============= START OF LOAD BALANCING ============== 25011.4 LDB: ============== END OF LOAD BALANCING =============== 25011.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25011.4 LDB: ============= START OF LOAD BALANCING ============== 25011.7 LDB: Largest compute 5808 load 0.025699 is 21.3% of average load 0.120417 LDB: Average compute 0.001352 is 1.1% of average load 0.120417 LDB: TIME 25011.7 LOAD: AVG 0.120417 MAX 0.167034 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.719 MB LDB: TIME 25011.7 LOAD: AVG 0.120417 MAX 0.167034 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: TIME 25011.7 LOAD: AVG 0.120417 MAX 0.167034 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: ============== END OF LOAD BALANCING =============== 25011.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25011.7 PRESSURE: 9513000 -292.636 6.21481 170.25 6.21446 37.2132 73.9787 170.249 73.9777 -405.17 GPRESSURE: 9513000 -256.35 21.3897 151.8 -24.8039 50.1856 44.4446 192.942 63.3478 -368.801 PRESSAVG: 9513000 -30.3739 7.43859 22.5366 7.43856 -4.88701 -12.3204 22.5366 -12.3204 21.7554 GPRESSAVG: 9513000 -30.4235 7.50436 22.9802 7.63815 -4.83572 -12.5735 22.4702 -12.4902 22.2186 TIMING: 9513000 CPU: 25009.9, 0.00260805/step Wall: 25009.9, 0.00260805/step, 0.352811 hours remaining, 212.937500 MB of memory in use. ENERGY: 9513000 671.3146 1887.6520 1823.1086 100.5893 -212684.8770 17881.4651 0.0000 0.0000 34422.7033 -155898.0440 298.0000 -190320.7473 -155800.7958 298.2109 -220.1979 -191.6550 563399.4122 -4.5018 -4.3469 PRESSURE: 9514000 -230.052 -39.9025 -53.1574 -39.902 -101.891 173.306 -53.1568 173.308 -166.9 GPRESSURE: 9514000 -251.246 -59.8003 -16.2567 -144.812 -50.87 145.129 2.10355 146.089 -102.009 PRESSAVG: 9514000 -7.80452 13.3612 11.9959 13.3611 -12.9555 -27.1295 11.9959 -27.1295 21.9777 GPRESSAVG: 9514000 -7.45032 13.0862 11.8371 13.361 -13.087 -26.7723 12.2444 -27.2544 21.9491 TIMING: 9514000 CPU: 25012.5, 0.00258752/step Wall: 25012.5, 0.00258752/step, 0.349315 hours remaining, 213.343750 MB of memory in use. ENERGY: 9514000 684.6397 1850.9359 1863.3443 109.9194 -212723.7024 18086.3873 0.0000 0.0000 34547.5125 -155580.9633 299.0805 -190128.4758 -155481.0244 299.5068 -166.2810 -134.7083 564025.7802 0.4059 0.4706 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9515000 WRITING COORDINATES TO RESTART FILE AT STEP 9515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9515000 -283.831 134.239 -76.1748 134.237 -161.135 -2.98975 -76.1741 -2.98975 -89.3602 GPRESSURE: 9515000 -249.12 81.027 -92.3725 132.246 -116.817 -44.6939 -7.98631 88.2164 -68.5222 PRESSAVG: 9515000 7.19624 32.8354 -16.536 32.8354 6.03518 -8.51588 -16.536 -8.51585 -4.95063 GPRESSAVG: 9515000 7.14014 32.5656 -16.4753 33.2159 6.03502 -8.37083 -17.0141 -8.30718 -5.08383 TIMING: 9515000 CPU: 25015.1, 0.00260472/step Wall: 25015.1, 0.00260472/step, 0.350914 hours remaining, 213.343750 MB of memory in use. ENERGY: 9515000 645.5514 1916.5049 1831.3035 100.0933 -212759.7845 18056.3061 0.0000 0.0000 34449.2889 -155760.7363 298.2301 -190210.0253 -155666.7591 299.6901 -178.1088 -144.8197 564041.0479 2.7603 2.6971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9515000 PRESSURE: 9516000 -217.096 108.775 208.642 108.775 -98.0487 107.87 208.644 107.87 2.7644 GPRESSURE: 9516000 -242.211 167.127 151.717 115.015 -15.6137 115.999 174.958 127.195 55.5132 PRESSAVG: 9516000 7.59004 12.7631 23.6848 12.7631 -54.484 8.83767 23.6848 8.83766 54.6037 GPRESSAVG: 9516000 7.48544 12.8938 23.2834 13.1793 -54.3803 8.67441 23.8901 8.63 54.5175 TIMING: 9516000 CPU: 25017.7, 0.00258705/step Wall: 25017.7, 0.00258705/step, 0.347815 hours remaining, 213.343750 MB of memory in use. ENERGY: 9516000 678.6018 1867.0030 1856.6530 114.0882 -213070.1515 18212.5485 0.0000 0.0000 34695.5748 -155645.6823 300.3623 -190341.2571 -155549.9403 299.8608 -104.1267 -67.4372 562677.1923 2.5699 2.5409 LDB: ============= START OF LOAD BALANCING ============== 25021.8 LDB: ============== END OF LOAD BALANCING =============== 25021.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25021.8 LDB: ============= START OF LOAD BALANCING ============== 25022.1 LDB: Largest compute 5808 load 0.026921 is 22.4% of average load 0.120433 LDB: Average compute 0.001351 is 1.1% of average load 0.120433 LDB: TIME 25022.1 LOAD: AVG 0.120433 MAX 0.16673 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 25022.1 LOAD: AVG 0.120433 MAX 0.16673 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: TIME 25022.1 LOAD: AVG 0.120433 MAX 0.16673 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.605 MB LDB: ============== END OF LOAD BALANCING =============== 25022.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25022.1 PRESSURE: 9517000 -111.273 78.0243 -86.0275 78.0255 10.0101 -15.208 -86.0265 -15.21 -79.8292 GPRESSURE: 9517000 -11.0711 93.3547 -31.485 76.772 42.7798 -56.0701 -118.421 -42.0852 -116.981 PRESSAVG: 9517000 -26.0868 -2.15318 31.4995 -2.15317 26.2291 15.009 31.4994 15.009 1.23469 GPRESSAVG: 9517000 -26.2257 -1.76924 31.7012 -2.42658 26.3484 15.1151 31.6163 14.688 1.31324 TIMING: 9517000 CPU: 25020.3, 0.00260569/step Wall: 25020.3, 0.00260569/step, 0.349597 hours remaining, 210.953125 MB of memory in use. ENERGY: 9517000 627.1557 1877.6882 1860.1945 112.5219 -212909.8785 18231.2671 0.0000 0.0000 34309.6829 -155891.3683 297.0216 -190201.0511 -155800.9532 298.8394 -60.3641 -28.4240 562959.9022 0.4590 0.4786 PRESSURE: 9518000 -204.585 -31.916 136.733 -31.9159 1.4506 35.8938 136.731 35.895 -167.678 GPRESSURE: 9518000 -145.316 -44.327 46.382 -41.6325 36.5027 -47.8557 73.4806 39.4353 -167.624 PRESSAVG: 9518000 28.0015 8.66965 42.8145 8.66972 10.8949 9.87064 42.8145 9.87056 -41.5658 GPRESSAVG: 9518000 28.0678 8.64358 42.3217 7.99315 10.7867 10.3996 42.984 10.0152 -41.5213 TIMING: 9518000 CPU: 25022.9, 0.00258322/step Wall: 25022.9, 0.00258322/step, 0.345865 hours remaining, 210.953125 MB of memory in use. ENERGY: 9518000 655.6472 1797.3355 1827.0848 112.3787 -212638.4269 17930.2398 0.0000 0.0000 34521.6255 -155794.1154 298.8564 -190315.7409 -155706.8230 299.5436 -123.6042 -92.1458 562261.6408 -0.8898 -0.8889 PRESSURE: 9519000 -232.814 16.92 28.4531 16.9206 28.642 134.596 28.4542 134.596 109.158 GPRESSURE: 9519000 -167.164 -32.4926 52.7814 63.3685 2.03661 177.305 -27.5562 128.544 167.172 PRESSAVG: 9519000 -13.4368 4.77907 24.6286 4.77905 43.4997 -28.5872 24.6286 -28.5874 -17.2356 GPRESSAVG: 9519000 -13.5122 4.58447 24.9778 4.99032 43.4025 -28.5311 24.5186 -28.5305 -17.0482 TIMING: 9519000 CPU: 25025.5, 0.00258695/step Wall: 25025.5, 0.00258695/step, 0.345645 hours remaining, 211.093750 MB of memory in use. ENERGY: 9519000 587.8610 1897.0283 1851.8561 105.1802 -212884.1791 18059.7405 0.0000 0.0000 34508.8336 -155873.6793 298.7456 -190382.5129 -155786.4611 299.0805 -31.6713 0.6815 562730.5952 4.2758 4.2807 PRESSURE: 9520000 69.6721 91.6047 -13.6963 91.6053 -35.5702 166.415 -13.6971 166.415 58.1472 GPRESSURE: 9520000 143.93 98.3429 -10.5608 71.0223 -16.1048 231.796 -7.03271 27.8176 56.8739 PRESSAVG: 9520000 -14.4179 -6.57056 4.37834 -6.57055 35.349 1.59126 4.37834 1.59124 -18.6586 GPRESSAVG: 9520000 -14.3316 -6.63396 4.09568 -6.66611 35.5007 1.27489 4.25442 1.70414 -18.7259 TIMING: 9520000 CPU: 25028.1, 0.00258475/step Wall: 25028.1, 0.00258475/step, 0.344634 hours remaining, 211.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9520000 639.3973 1899.2227 1825.9529 100.0168 -213233.6099 18220.0643 0.0000 0.0000 34334.7810 -156214.1749 297.2388 -190548.9559 -156120.2421 298.8039 30.7497 61.5664 560558.2198 0.7575 0.8144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9520000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9520000 WRITING COORDINATES TO RESTART FILE AT STEP 9520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25032.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25032.3 LDB: =============== DONE WITH MIGRATION ================ 25032.3 LDB: ============= START OF LOAD BALANCING ============== 25032.5 LDB: Largest compute 5797 load 0.025349 is 21.1% of average load 0.120418 LDB: Average compute 0.001355 is 1.1% of average load 0.120418 LDB: TIME 25032.5 LOAD: AVG 0.120418 MAX 0.169909 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.914 MB LDB: TIME 25032.5 LOAD: AVG 0.120418 MAX 0.169909 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: TIME 25032.5 LOAD: AVG 0.120418 MAX 0.169909 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.113 MB LDB: ============== END OF LOAD BALANCING =============== 25032.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25032.5 PRESSURE: 9521000 161.381 -44.1557 60.0333 -44.1562 112.933 7.48515 60.0346 7.48695 -18.6396 GPRESSURE: 9521000 172.795 -34.4003 -1.66742 -68.7956 162.106 5.1671 -7.66397 3.7868 9.80407 PRESSAVG: 9521000 1.00238 -27.2415 -22.4709 -27.2415 2.77871 34.2818 -22.4708 34.2817 2.40306 GPRESSAVG: 9521000 0.897928 -27.081 -22.0109 -27.0479 3.05772 34.2088 -22.2949 34.3201 2.52173 TIMING: 9521000 CPU: 25030.7, 0.00266266/step Wall: 25030.7, 0.00266266/step, 0.354282 hours remaining, 211.535156 MB of memory in use. ENERGY: 9521000 650.9248 1864.7545 1870.1068 106.6384 -213317.6556 18295.8388 0.0000 0.0000 34548.1089 -155981.2833 299.0856 -190529.3922 -155886.2670 298.4595 85.2248 114.9015 561366.4349 2.0614 2.1591 PRESSURE: 9522000 30.1239 143.367 -15.0396 143.366 76.3075 -83.4875 -15.0391 -83.4875 93.891 GPRESSURE: 9522000 69.2256 97.4007 -17.0606 181.481 87.4723 -167.408 -44.0554 -19.8142 147.441 PRESSAVG: 9522000 -37.2524 0.599858 16.6211 0.599861 47.7323 -6.73885 16.6211 -6.73888 -12.6345 GPRESSAVG: 9522000 -37.3722 0.476389 15.962 0.785521 47.9354 -7.08874 17.0829 -6.63011 -12.7639 TIMING: 9522000 CPU: 25033.3, 0.00258347/step Wall: 25033.3, 0.00258347/step, 0.343027 hours remaining, 211.738281 MB of memory in use. ENERGY: 9522000 585.0736 1853.6241 1846.8837 110.0382 -212941.9618 18271.1851 0.0000 0.0000 34264.6187 -156010.5384 296.6314 -190275.1571 -155917.9131 298.3466 66.7741 101.3796 563332.2096 -0.7182 -0.7336 PRESSURE: 9523000 -305.43 -36.4734 -161.402 -36.4739 -172.934 -169.25 -161.404 -169.251 158.631 GPRESSURE: 9523000 -227.938 -19.6853 -200.779 -139.331 -124.941 -182.241 -97.9466 -125.204 139.082 PRESSAVG: 9523000 -31.6088 -22.1923 -21.7798 -22.1923 28.3803 -11.472 -21.7798 -11.472 5.34325 GPRESSAVG: 9523000 -31.5306 -22.5141 -21.6975 -22.1434 28.5208 -11.1833 -21.9669 -11.743 5.17003 TIMING: 9523000 CPU: 25035.9, 0.00258416/step Wall: 25035.9, 0.00258416/step, 0.342401 hours remaining, 211.738281 MB of memory in use. ENERGY: 9523000 623.5713 1829.2725 1858.7866 113.4445 -212247.2625 17752.3663 0.0000 0.0000 34359.9581 -155709.8632 297.4568 -190069.8212 -155614.9236 298.4428 -106.5777 -71.2658 564059.3605 0.7049 0.7201 PRESSURE: 9524000 61.7905 22.2213 2.06278 22.2223 177.218 181.448 2.06456 181.45 172.268 GPRESSURE: 9524000 104.251 62.239 -17.4434 -17.2384 198.685 172.652 -40.6185 183.579 217.291 PRESSAVG: 9524000 -35.8396 -19.3707 -1.49895 -19.3707 30.1726 -12.0735 -1.49894 -12.0735 15.7245 GPRESSAVG: 9524000 -35.8567 -19.4649 -1.12378 -19.5143 30.0622 -11.9217 -1.84232 -12.1024 15.5417 TIMING: 9524000 CPU: 25038.5, 0.00259733/step Wall: 25038.5, 0.00259733/step, 0.343424 hours remaining, 211.738281 MB of memory in use. ENERGY: 9524000 617.8834 1882.2495 1839.2334 96.6918 -213001.2131 18365.9660 0.0000 0.0000 34426.2327 -155772.9564 298.0305 -190199.1891 -155674.1631 298.7261 137.0921 173.4091 561371.1709 3.3525 3.2491 LDB: ============= START OF LOAD BALANCING ============== 25042.6 LDB: ============== END OF LOAD BALANCING =============== 25042.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25042.6 LDB: ============= START OF LOAD BALANCING ============== 25042.9 LDB: Largest compute 5797 load 0.026332 is 21.9% of average load 0.120237 LDB: Average compute 0.001358 is 1.1% of average load 0.120237 LDB: TIME 25042.9 LOAD: AVG 0.120237 MAX 0.167084 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.172 MB LDB: TIME 25042.9 LOAD: AVG 0.120237 MAX 0.167084 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: TIME 25042.9 LOAD: AVG 0.120237 MAX 0.167084 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25042.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25042.9 PRESSURE: 9525000 -43.4573 -167.03 -155.494 -167.029 -95.1292 -20.3641 -155.495 -20.362 56.6067 GPRESSURE: 9525000 34.2685 -133.235 -126.477 -110.465 -100.241 -70.4084 -144.705 33.0201 85.3297 PRESSAVG: 9525000 -10.003 33.0331 -8.01549 33.0331 18.5893 -14.759 -8.0155 -14.759 -13.9761 GPRESSAVG: 9525000 -9.78207 33.2604 -8.43685 32.8591 18.4463 -15.127 -7.29476 -14.6414 -13.9129 TIMING: 9525000 CPU: 25041.1, 0.00259892/step Wall: 25041.1, 0.00259892/step, 0.342914 hours remaining, 212.871094 MB of memory in use. ENERGY: 9525000 632.8565 1869.7442 1841.3821 102.1822 -212409.2755 17871.8021 0.0000 0.0000 34641.1900 -155450.1184 299.8914 -190091.3084 -155351.1801 299.5422 -27.3266 6.4525 561750.0789 -1.7966 -1.7496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9525000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9525000 WRITING COORDINATES TO RESTART FILE AT STEP 9525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9526000 -214.751 -14.195 -11.8831 -14.1936 67.4716 45.4886 -11.8826 45.4859 82.1909 GPRESSURE: 9526000 -146.248 -9.07664 31.4436 -24.0228 34.1461 122.247 -16.0116 4.57021 137.826 PRESSAVG: 9526000 -3.82869 -10.2094 -0.41289 -10.2094 18.1136 4.81344 -0.412875 4.81346 -9.7695 GPRESSAVG: 9526000 -4.15135 -10.3051 -0.138525 -10.4881 18.3438 4.95114 -0.504489 4.64826 -9.71704 TIMING: 9526000 CPU: 25044.9, 0.00383571/step Wall: 25044.9, 0.00383571/step, 0.505035 hours remaining, 213.074219 MB of memory in use. ENERGY: 9526000 608.2986 1932.1570 1842.1853 100.5092 -212509.4775 17857.7460 0.0000 0.0000 35119.3035 -155049.2779 304.0305 -190168.5813 -154953.2893 300.5999 -21.6962 8.5745 562037.4232 1.5051 1.4918 PRESSURE: 9527000 -24.0512 -14.6285 68.1836 -14.6289 -9.18202 -136.127 68.1829 -136.128 -165.965 GPRESSURE: 9527000 36.7921 -22.6307 72.9397 -10.6882 24.6305 -189.4 38.3718 -98.4287 -159.97 PRESSAVG: 9527000 16.5757 5.55855 10.4867 5.55855 -4.69814 18.2245 10.4866 18.2245 11.9161 GPRESSAVG: 9527000 16.645 5.95065 10.6124 5.4005 -4.6045 17.9971 9.96253 18.0212 11.7721 TIMING: 9527000 CPU: 25047.5, 0.00258715/step Wall: 25047.5, 0.00258715/step, 0.339923 hours remaining, 213.085938 MB of memory in use. ENERGY: 9527000 652.5822 1870.1178 1851.1418 118.2511 -212469.6910 17989.4642 0.0000 0.0000 34669.3624 -155318.7715 300.1353 -189988.1339 -155227.6096 300.7386 -66.3996 -32.8490 562067.6345 7.9312 7.9375 PRESSURE: 9528000 -166.747 -43.4911 121.022 -43.4912 -242.983 -74.5974 121.022 -74.5968 -124.153 GPRESSURE: 9528000 -60.0722 -73.106 -10.6614 -44.2585 -232.362 -110.019 149.756 -94.8712 -144.677 PRESSAVG: 9528000 -14.4145 -12.0387 14.6443 -12.0387 30.4797 8.14842 14.6443 8.14845 -15.9942 GPRESSAVG: 9528000 -14.1244 -12.5312 14.122 -11.5039 30.1199 8.03684 15.3472 8.33991 -15.8729 TIMING: 9528000 CPU: 25050.1, 0.00259164/step Wall: 25050.1, 0.00259164/step, 0.339793 hours remaining, 213.085938 MB of memory in use. ENERGY: 9528000 656.8036 1890.9716 1853.1809 109.2206 -212370.2322 17724.2492 0.0000 0.0000 34698.4243 -155437.3819 300.3869 -190135.8063 -155341.1652 300.1287 -177.9609 -145.7035 561516.8716 0.0236 0.0409 LDB: ============= START OF LOAD BALANCING ============== 25054.2 LDB: ============== END OF LOAD BALANCING =============== 25054.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25054.2 LDB: ============= START OF LOAD BALANCING ============== 25054.5 LDB: Largest compute 5797 load 0.026349 is 21.9% of average load 0.120345 LDB: Average compute 0.001359 is 1.1% of average load 0.120345 LDB: TIME 25054.5 LOAD: AVG 0.120345 MAX 0.166165 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 209.852 MB LDB: TIME 25054.5 LOAD: AVG 0.120345 MAX 0.166165 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 25054.5 LOAD: AVG 0.120345 MAX 0.166165 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25054.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25054.5 PRESSURE: 9529000 -1.73681 32.3165 -70.8467 32.3166 26.6359 87.4599 -70.8462 87.4601 173.829 GPRESSURE: 9529000 0.665336 -20.9494 -52.2055 6.63238 55.4508 30.4071 -37.0504 73.203 248.029 PRESSAVG: 9529000 -31.2003 -37.2076 -1.14038 -37.2076 7.24245 -17.9648 -1.14041 -17.9648 30.2952 GPRESSAVG: 9529000 -31.2884 -37.3266 -1.29731 -37.6029 7.45714 -17.9976 -1.46351 -18.2579 30.2719 TIMING: 9529000 CPU: 25052.7, 0.00260457/step Wall: 25052.7, 0.00260457/step, 0.340765 hours remaining, 210.113281 MB of memory in use. ENERGY: 9529000 633.8364 1978.6281 1836.5187 103.3350 -212270.5062 17888.9597 0.0000 0.0000 34617.8085 -155211.4199 299.6890 -189829.2284 -155110.7220 300.2027 66.2427 101.3816 561764.7451 2.1125 2.1469 PRESSURE: 9530000 -184.454 64.6224 12.7805 64.6222 -35.8249 -33.8385 12.78 -33.8393 -36.652 GPRESSURE: 9530000 -168.071 -15.3461 -55.2144 178.456 -10.1613 -39.7202 35.8244 3.20017 13.3312 PRESSAVG: 9530000 -25.933 -30.8497 -3.96714 -30.8497 -24.5199 -37.9286 -3.96719 -37.9286 59.5712 GPRESSAVG: 9530000 -26.1616 -30.6676 -3.96571 -30.5587 -24.5398 -37.4823 -3.82211 -37.8178 59.7398 TIMING: 9530000 CPU: 25055.3, 0.00258948/step Wall: 25055.3, 0.00258948/step, 0.338071 hours remaining, 210.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9530000 628.1104 1880.0056 1824.2413 97.7187 -212607.5328 17983.1576 0.0000 0.0000 35001.5146 -155192.7846 303.0108 -190194.2992 -155095.4240 300.9045 -85.6436 -54.9671 562992.4667 3.0394 3.0128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9530000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9530000 WRITING COORDINATES TO RESTART FILE AT STEP 9530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9531000 20.3701 45.5374 96.5163 45.5376 -164.094 55.6603 96.5154 55.6603 -123.688 GPRESSURE: 9531000 75.4339 18.2197 40.7126 107.304 -133.553 4.78086 190.401 22.5099 -111.727 PRESSAVG: 9531000 -21.7487 0.515931 5.03026 0.515946 4.83414 -3.32815 5.03022 -3.3282 13.1369 GPRESSAVG: 9531000 -21.7781 0.26793 5.05848 0.612199 4.99166 -3.38173 4.82654 -3.61834 13.0861 TIMING: 9531000 CPU: 25057.9, 0.00261355/step Wall: 25057.9, 0.00261355/step, 0.340487 hours remaining, 210.113281 MB of memory in use. ENERGY: 9531000 621.8259 1864.3603 1873.5636 107.0536 -212311.9831 17938.3083 0.0000 0.0000 34607.4664 -155299.4051 299.5995 -189906.8715 -155200.6442 300.5906 -89.1374 -56.6155 564372.5533 -1.2592 -1.2334 PRESSURE: 9532000 -231.236 3.26343 139.224 3.2631 343.863 -135.287 139.224 -135.289 271.309 GPRESSURE: 9532000 -157.589 27.25 119.039 16.6556 297.729 -181.798 127.797 -135.567 346.814 PRESSAVG: 9532000 -4.33195 24.1499 6.29517 24.1499 -7.49405 -34.5291 6.29517 -34.529 6.45812 GPRESSAVG: 9532000 -4.25521 24.3022 6.63309 23.9662 -7.52626 -34.7925 6.12881 -34.3372 6.33972 TIMING: 9532000 CPU: 25060.5, 0.00258723/step Wall: 25060.5, 0.00258723/step, 0.33634 hours remaining, 210.113281 MB of memory in use. ENERGY: 9532000 644.4745 1884.0805 1829.8168 116.7122 -213095.2654 18446.1646 0.0000 0.0000 34730.8274 -155443.1895 300.6674 -190174.0168 -155346.1023 300.4835 127.9786 162.3178 562050.4040 -1.7893 -1.8139 LDB: ============= START OF LOAD BALANCING ============== 25064.6 LDB: ============== END OF LOAD BALANCING =============== 25064.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25064.6 LDB: ============= START OF LOAD BALANCING ============== 25064.9 LDB: Largest compute 5808 load 0.027400 is 22.8% of average load 0.120276 LDB: Average compute 0.001359 is 1.1% of average load 0.120276 LDB: TIME 25064.9 LOAD: AVG 0.120276 MAX 0.165125 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.367 MB LDB: TIME 25064.9 LOAD: AVG 0.120276 MAX 0.165125 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: TIME 25064.9 LOAD: AVG 0.120276 MAX 0.165125 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25064.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25064.9 PRESSURE: 9533000 355.164 -217.302 -76.723 -217.302 99.0129 -0.245894 -76.7234 -0.247157 37.0317 GPRESSURE: 9533000 349.987 -169.813 -217.444 -231.561 120.221 33.1116 77.5666 -63.5779 131.312 PRESSAVG: 9533000 32.9752 16.3306 -6.11576 16.3306 -23.0039 12.706 -6.11578 12.706 5.25794 GPRESSAVG: 9533000 32.9891 16.6547 -6.96501 16.2604 -23.1531 12.9183 -5.99634 12.5072 5.2459 TIMING: 9533000 CPU: 25063.1, 0.00261164/step Wall: 25063.1, 0.00261164/step, 0.338788 hours remaining, 211.277344 MB of memory in use. ENERGY: 9533000 620.0338 1874.8077 1855.8142 113.5407 -213125.1566 18329.4179 0.0000 0.0000 34703.1589 -155628.3834 300.4279 -190331.5423 -155537.2914 300.0822 163.7363 200.5068 561922.9164 5.0764 5.0273 PRESSURE: 9534000 74.3748 83.3923 -94.1068 83.3909 -218.575 49.7266 -94.1068 49.7275 165.465 GPRESSURE: 9534000 93.5876 30.9468 -20.6614 61.3404 -174.263 44.6205 -190.459 20.7408 192.803 PRESSAVG: 9534000 1.96755 -14.3403 -17.9909 -14.3403 16.4136 -35.0221 -17.9909 -35.0221 -9.0345 GPRESSAVG: 9534000 1.65402 -13.9837 -17.4873 -14.5525 16.5471 -35.2807 -18.2941 -34.9721 -9.07407 TIMING: 9534000 CPU: 25065.7, 0.00259708/step Wall: 25065.7, 0.00259708/step, 0.336178 hours remaining, 211.777344 MB of memory in use. ENERGY: 9534000 643.0018 1898.5019 1846.8352 105.8446 -213245.2951 18257.5255 0.0000 0.0000 34666.6630 -155826.9232 300.1120 -190493.5862 -155728.2851 299.9645 7.0882 37.3762 561113.8728 3.1156 3.0424 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9535000 WRITING COORDINATES TO RESTART FILE AT STEP 9535000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9535000 -56.9625 -29.9937 87.5065 -29.9936 -261.052 -68.3688 87.5054 -68.3686 58.1059 GPRESSURE: 9535000 -43.4609 -30.3287 150.777 -43.5474 -157.109 -30.5452 131.216 -0.257028 35.5142 PRESSAVG: 9535000 6.23925 -8.99845 -28.9219 -8.99845 -26.7414 -40.9954 -28.9219 -40.9955 28.6961 GPRESSAVG: 9535000 6.46437 -9.55362 -28.9683 -9.15212 -26.7696 -40.811 -28.5968 -41.1291 28.5296 TIMING: 9535000 CPU: 25068.4, 0.00265462/step Wall: 25068.4, 0.00265462/step, 0.342888 hours remaining, 211.777344 MB of memory in use. ENERGY: 9535000 643.7012 1886.0706 1862.6761 117.7505 -212731.1127 18092.1779 0.0000 0.0000 34362.2757 -155766.4607 297.4769 -190128.7364 -155672.1608 299.3811 -86.6361 -55.0187 562472.4679 2.7313 2.7415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9535000 WRITING VELOCITIES TO RESTART FILE AT STEP 9535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9536000 -69.4019 2.8011 -41.3721 2.8018 348.437 94.7724 -41.3725 94.7726 -14.1371 GPRESSURE: 9536000 8.31254 -30.5489 -35.7077 -37.5062 306.865 108.209 -71.8454 175.695 39.4436 PRESSAVG: 9536000 -13.8059 -22.9241 4.6296 -22.9241 30.0913 1.76637 4.62961 1.76633 -17.0174 GPRESSAVG: 9536000 -13.7437 -22.4536 4.63013 -22.9962 30.0142 1.3137 4.49911 1.82574 -17.0868 TIMING: 9536000 CPU: 25071, 0.00259948/step Wall: 25071, 0.00259948/step, 0.335044 hours remaining, 211.777344 MB of memory in use. ENERGY: 9536000 633.8100 1915.6371 1851.1710 109.5642 -213033.2056 18292.1010 0.0000 0.0000 34396.6837 -155834.2385 297.7747 -190230.9223 -155741.3808 298.8595 88.2994 118.2070 562740.5998 -0.2440 -0.2721 LDB: ============= START OF LOAD BALANCING ============== 25075.1 LDB: ============== END OF LOAD BALANCING =============== 25075.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25075.1 LDB: ============= START OF LOAD BALANCING ============== 25075.4 LDB: Largest compute 5808 load 0.026153 is 21.7% of average load 0.120466 LDB: Average compute 0.001364 is 1.1% of average load 0.120466 LDB: TIME 25075.4 LOAD: AVG 0.120466 MAX 0.166728 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.223 MB LDB: TIME 25075.4 LOAD: AVG 0.120466 MAX 0.166728 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.223 MB LDB: TIME 25075.4 LOAD: AVG 0.120466 MAX 0.166728 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.223 MB LDB: ============== END OF LOAD BALANCING =============== 25075.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25075.4 PRESSURE: 9537000 -78.508 16.1447 5.59206 16.1446 -308.806 149.893 5.59172 149.894 -269.11 GPRESSURE: 9537000 -86.34 -60.9658 71.7327 36.9853 -287.739 174.27 -0.632189 115.917 -195.035 PRESSAVG: 9537000 -5.31646 -15.8991 -35.2472 -15.8991 30.0385 41.2386 -35.2471 41.2386 -12.6875 GPRESSAVG: 9537000 -5.56074 -16.1273 -35.1754 -16.0043 30.2003 41.7261 -34.8977 41.0762 -12.6459 TIMING: 9537000 CPU: 25073.5, 0.00259775/step Wall: 25073.5, 0.00259775/step, 0.3341 hours remaining, 212.046875 MB of memory in use. ENERGY: 9537000 656.8738 1828.0933 1875.7860 110.9218 -212939.2352 17984.2568 0.0000 0.0000 34428.1335 -156055.1700 298.0470 -190483.3035 -155954.9813 298.5019 -218.8078 -189.7046 563729.2905 4.0115 3.9979 PRESSURE: 9538000 -158.482 -201.406 -59.0832 -201.404 -149.156 81.5381 -59.0835 81.5389 -154.623 GPRESSURE: 9538000 -134.012 -159.969 5.0309 -212.938 -140.547 51.798 -83.2131 63.0244 -91.9074 PRESSAVG: 9538000 11.1293 -3.37099 5.89459 -3.37101 30.5423 -6.1505 5.89459 -6.15053 -40.0781 GPRESSAVG: 9538000 11.3219 -3.24807 6.618 -3.01135 30.4173 -5.97117 5.61403 -6.31735 -40.0496 TIMING: 9538000 CPU: 25076.1, 0.00259917/step Wall: 25076.1, 0.00259917/step, 0.33356 hours remaining, 212.316406 MB of memory in use. ENERGY: 9538000 644.9418 1875.9529 1853.2710 113.7786 -212767.8867 17815.5444 0.0000 0.0000 34400.3825 -156064.0156 297.8068 -190464.3981 -155970.8111 298.3195 -154.0869 -122.1555 561833.0108 0.5312 0.5632 PRESSURE: 9539000 -89.259 -171.662 -75.5817 -171.662 17.0864 -34.435 -75.5825 -34.4372 -58.4723 GPRESSURE: 9539000 -10.4909 -90.3795 -84.704 -223.397 -29.9413 -113.775 -42.362 71.6259 6.04919 PRESSAVG: 9539000 -13.1407 -7.75421 -2.04154 -7.7542 -3.51448 -2.19887 -2.04155 -2.19887 -2.51713 GPRESSAVG: 9539000 -13.2901 -7.93013 -2.4221 -8.44368 -3.11235 -1.98844 -1.8823 -1.90833 -2.61428 TIMING: 9539000 CPU: 25078.7, 0.00258679/step Wall: 25078.7, 0.00258679/step, 0.331252 hours remaining, 212.316406 MB of memory in use. ENERGY: 9539000 679.3640 1861.5224 1824.8641 107.8853 -213423.1147 18392.3274 0.0000 0.0000 34470.0543 -156087.0972 298.4099 -190557.1515 -155997.6446 298.5128 -43.5483 -11.4610 562045.3232 -6.3908 -6.3389 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9540000 WRITING COORDINATES TO RESTART FILE AT STEP 9540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9540000 20.5811 41.0162 -107.509 41.0174 -151.837 -133.864 -107.509 -133.864 78.0417 GPRESSURE: 9540000 111.547 -46.9076 -112.329 34.6671 -147.93 -80.6773 -78.7377 -161.387 87.3731 PRESSAVG: 9540000 9.20302 -4.08584 19.968 -4.08587 13.8724 -3.3428 19.968 -3.34284 -2.47728 GPRESSAVG: 9540000 9.45775 -3.95841 20.0846 -3.61913 13.7122 -3.28851 19.8597 -3.23118 -2.51845 TIMING: 9540000 CPU: 25081.4, 0.00263721/step Wall: 25081.4, 0.00263721/step, 0.336977 hours remaining, 212.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9540000 636.5229 1880.9666 1827.7590 103.6647 -213002.5992 18249.5279 0.0000 0.0000 34482.5004 -155821.6577 298.5177 -190304.1581 -155724.1166 299.3093 -17.7381 16.9968 561718.0962 6.8660 6.8838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9540000 LDB: ============= START OF LOAD BALANCING ============== 25085.5 LDB: ============== END OF LOAD BALANCING =============== 25085.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25085.5 LDB: ============= START OF LOAD BALANCING ============== 25085.8 LDB: Largest compute 5797 load 0.025738 is 21.4% of average load 0.120319 LDB: Average compute 0.001353 is 1.1% of average load 0.120319 LDB: TIME 25085.8 LOAD: AVG 0.120319 MAX 0.16658 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.789 MB LDB: TIME 25085.8 LOAD: AVG 0.120319 MAX 0.16658 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.988 MB LDB: TIME 25085.8 LOAD: AVG 0.120319 MAX 0.16658 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25085.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25085.8 PRESSURE: 9541000 64.7934 93.4975 -40.0337 93.4975 10.7841 55.7935 -40.0349 55.7955 21.1678 GPRESSURE: 9541000 90.9771 106.756 -1.02022 136.416 47.2041 -13.1672 -50.0647 72.6459 55.065 PRESSAVG: 9541000 6.40002 22.4536 -3.28449 22.4537 -13.6257 0.534686 -3.28445 0.534681 16.1466 GPRESSAVG: 9541000 6.5994 22.4041 -3.00392 22.3299 -13.6821 0.900888 -3.51269 0.468413 16.3398 TIMING: 9541000 CPU: 25084, 0.00260997/step Wall: 25084, 0.00260997/step, 0.332771 hours remaining, 212.144531 MB of memory in use. ENERGY: 9541000 638.4353 1870.7748 1855.7876 110.4114 -213026.8631 18176.8393 0.0000 0.0000 34571.7276 -155802.8871 299.2901 -190374.6146 -155710.3693 299.2637 32.2484 64.4154 560936.6295 2.9737 3.0857 PRESSURE: 9542000 62.4031 -43.5719 -17.8069 -43.5718 -35.9781 -123.033 -17.8074 -123.031 -37.5091 GPRESSURE: 9542000 71.823 -102.05 -24.2556 42.1438 -20.2067 -98.0428 -27.3475 -149.357 42.0524 PRESSAVG: 9542000 8.94389 -12.6846 -11.0056 -12.6846 -2.89592 32.9765 -11.0056 32.9765 -10.2877 GPRESSAVG: 9542000 8.75815 -12.752 -11.5218 -12.3546 -3.06728 32.7697 -10.6228 32.7106 -10.0763 TIMING: 9542000 CPU: 25086.6, 0.00259408/step Wall: 25086.6, 0.00259408/step, 0.330025 hours remaining, 212.343750 MB of memory in use. ENERGY: 9542000 623.7105 1865.8517 1865.9692 109.0264 -212971.2604 18207.3729 0.0000 0.0000 34608.0770 -155691.2528 299.6048 -190299.3298 -155598.9078 299.3704 -3.6947 31.2229 562053.0444 -1.4132 -1.4618 PRESSURE: 9543000 130.387 116.861 71.0041 116.861 228.693 34.9556 71.0049 34.9556 120.895 GPRESSURE: 9543000 213.26 201.727 2.94443 120.521 247.319 85.3373 89.0045 39.9046 109.347 PRESSAVG: 9543000 8.34216 3.71776 -5.85059 3.71775 39.3728 39.2162 -5.85057 39.2162 -41.9657 GPRESSAVG: 9543000 8.58538 4.27058 -5.97272 2.86092 39.3745 39.4756 -6.03985 39.3006 -42.0891 TIMING: 9543000 CPU: 25089.2, 0.00259671/step Wall: 25089.2, 0.00259671/step, 0.329637 hours remaining, 212.546875 MB of memory in use. ENERGY: 9543000 665.1742 1819.0077 1822.7743 109.8031 -213219.5387 18301.0362 0.0000 0.0000 34467.2848 -156034.4585 298.3859 -190501.7432 -155935.7298 298.4754 159.9916 189.9755 560377.9961 1.9164 1.9569 PRESSURE: 9544000 69.2057 -3.17517 -4.25089 -3.17691 -95.8626 -150.121 -4.25135 -150.12 -101.036 GPRESSURE: 9544000 72.3255 -13.5795 -11.8979 -1.00411 -99.4672 -87.6993 -25.6572 -180.175 -1.99159 PRESSAVG: 9544000 11.1313 -7.07248 -11.2218 -7.07245 11.6254 -0.383488 -11.2218 -0.383503 -21.0663 GPRESSAVG: 9544000 10.8592 -7.5419 -10.9443 -6.47715 11.5523 -0.265774 -10.9803 -0.435807 -20.8357 TIMING: 9544000 CPU: 25091.8, 0.0025994/step Wall: 25091.8, 0.0025994/step, 0.329257 hours remaining, 212.546875 MB of memory in use. ENERGY: 9544000 642.2507 1859.7937 1824.9624 108.2555 -212895.7406 18103.3669 0.0000 0.0000 34557.9651 -155799.1463 299.1710 -190357.1115 -155704.8640 298.6529 -42.5642 -9.7111 562354.9509 0.5635 0.5252 LDB: ============= START OF LOAD BALANCING ============== 25095.9 LDB: ============== END OF LOAD BALANCING =============== 25095.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25095.9 LDB: ============= START OF LOAD BALANCING ============== 25096.2 LDB: Largest compute 5808 load 0.026023 is 21.6% of average load 0.120399 LDB: Average compute 0.001354 is 1.1% of average load 0.120399 LDB: TIME 25096.2 LOAD: AVG 0.120399 MAX 0.16552 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.996 MB LDB: TIME 25096.2 LOAD: AVG 0.120399 MAX 0.16552 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.195 MB LDB: TIME 25096.2 LOAD: AVG 0.120399 MAX 0.16552 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25096.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25096.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9545000 WRITING COORDINATES TO RESTART FILE AT STEP 9545000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9545000 56.2924 -91.2115 -12.0363 -91.2108 96.2178 -40.9685 -12.0366 -40.9677 189.284 GPRESSURE: 9545000 114.308 -69.0492 29.9912 -71.6529 70.2879 -33.5901 -22.9368 3.78802 252.689 PRESSAVG: 9545000 7.89895 -37.1841 -12.7053 -37.184 4.06207 -15.7713 -12.7053 -15.7712 -13.4789 GPRESSAVG: 9545000 7.97066 -37.1422 -12.6527 -37.126 4.23571 -15.8986 -13.0074 -15.6167 -13.6874 TIMING: 9545000 CPU: 25094.4, 0.00263648/step Wall: 25094.4, 0.00263648/step, 0.333222 hours remaining, 211.066406 MB of memory in use. ENERGY: 9545000 611.2659 1839.1223 1836.7995 101.8025 -213362.2916 18351.0347 0.0000 0.0000 34532.0310 -156090.2356 298.9464 -190622.2666 -155994.4238 298.9027 113.9315 145.7615 562360.6321 -0.5060 -0.4937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9545000 WRITING VELOCITIES TO RESTART FILE AT STEP 9545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9546000 -185.3 211.983 -141.222 211.984 135.825 -24.2723 -141.222 -24.2724 65.5053 GPRESSURE: 9546000 -82.9727 205.304 -61.5786 224.766 142.384 -9.83193 -170.403 1.30449 46.2104 PRESSAVG: 9546000 -10.6727 0.631945 -7.9264 0.631966 6.29446 -25.8449 -7.92643 -25.8448 20.1641 GPRESSAVG: 9546000 -10.5029 0.733028 -8.30888 0.698672 6.117 -26.2181 -7.76759 -25.4531 19.9591 TIMING: 9546000 CPU: 25097, 0.00260439/step Wall: 25097, 0.00260439/step, 0.328443 hours remaining, 211.066406 MB of memory in use. ENERGY: 9546000 664.3012 1877.9842 1840.7414 107.0673 -213171.6072 18206.4934 0.0000 0.0000 34368.2754 -156106.7442 297.5288 -190475.0197 -156017.5208 298.1481 5.3435 35.2072 560569.5311 5.2620 5.1911 PRESSURE: 9547000 210.816 -156.31 -140.237 -156.31 107.984 -72.7538 -140.237 -72.7539 175.907 GPRESSURE: 9547000 242.053 -179.395 -121.294 -184.153 144.835 -101.228 -160.885 -40.0224 214.79 PRESSAVG: 9547000 -21.2856 -7.61365 -7.95514 -7.61365 22.367 -4.65459 -7.9551 -4.65456 10.2536 GPRESSAVG: 9547000 -21.4012 -7.51391 -8.11426 -7.703 22.5485 -4.622 -7.67061 -4.85926 10.3014 TIMING: 9547000 CPU: 25099.6, 0.00258996/step Wall: 25099.6, 0.00258996/step, 0.325903 hours remaining, 211.066406 MB of memory in use. ENERGY: 9547000 647.0490 1869.9229 1856.3923 103.9423 -213274.1742 18439.7481 0.0000 0.0000 34376.1266 -155980.9930 297.5968 -190357.1196 -155884.9453 298.3949 164.9024 200.5591 560587.4760 3.7783 3.8162 PRESSURE: 9548000 -93.1807 54.8477 23.6621 54.8468 27.3218 32.9291 23.6628 32.9298 68.6553 GPRESSURE: 9548000 -74.7586 158.963 11.0434 -10.2375 46.9052 -71.3854 -43.8323 105.134 118.454 PRESSAVG: 9548000 -50.8428 28.9511 -39.3741 28.9512 23.1718 -10.8329 -39.3741 -10.8329 32.12 GPRESSAVG: 9548000 -51.0738 28.6471 -39.0494 29.403 23.2199 -10.7644 -39.4708 -11.0056 32.2346 TIMING: 9548000 CPU: 25102.2, 0.00259052/step Wall: 25102.2, 0.00259052/step, 0.325255 hours remaining, 211.066406 MB of memory in use. ENERGY: 9548000 645.8380 1897.1150 1838.9336 105.7558 -212492.0668 17944.1727 0.0000 0.0000 34474.4736 -155585.7780 298.4482 -190060.2516 -155500.1029 299.3164 0.9321 30.2003 559097.6257 1.4830 1.4602 LDB: ============= START OF LOAD BALANCING ============== 25106.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25106.3 LDB: =============== DONE WITH MIGRATION ================ 25106.3 LDB: ============= START OF LOAD BALANCING ============== 25106.6 LDB: Largest compute 5808 load 0.027119 is 22.5% of average load 0.120349 LDB: Average compute 0.001354 is 1.1% of average load 0.120349 LDB: TIME 25106.6 LOAD: AVG 0.120349 MAX 0.16551 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.762 MB LDB: TIME 25106.6 LOAD: AVG 0.120349 MAX 0.16551 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: TIME 25106.6 LOAD: AVG 0.120349 MAX 0.16551 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: ============== END OF LOAD BALANCING =============== 25106.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25106.6 PRESSURE: 9549000 -15.526 15.9369 -77.9956 15.9368 -52.4411 24.6425 -77.9947 24.6435 -29.7904 GPRESSURE: 9549000 18.8726 -1.70314 -102.579 46.7887 -5.69883 11.4074 -43.0951 19.2756 -17.2224 PRESSAVG: 9549000 -33.8764 20.8024 -49.1206 20.8024 -1.01695 -35.1939 -49.1206 -35.1939 26.4078 GPRESSAVG: 9549000 -33.5411 21.4115 -48.9107 20.2648 -1.31324 -34.5036 -49.7952 -35.7912 26.1635 TIMING: 9549000 CPU: 25104.8, 0.00261368/step Wall: 25104.8, 0.00261368/step, 0.327436 hours remaining, 211.066406 MB of memory in use. ENERGY: 9549000 664.7283 1870.6486 1875.0720 110.1238 -212854.2221 18086.5024 0.0000 0.0000 34555.1944 -155691.9526 299.1470 -190247.1470 -155595.3107 299.5073 -32.5858 -1.3496 561277.6618 -2.8285 -2.8969 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9550000 WRITING COORDINATES TO RESTART FILE AT STEP 9550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9550000 -67.6383 47.7745 78.0407 47.7754 -274.14 11.066 78.0402 11.0686 60.1956 GPRESSURE: 9550000 -29.5324 41.7327 76.1335 84.6447 -253.155 -2.3169 14.934 44.2258 115.109 PRESSAVG: 9550000 33.9141 5.96141 32.5135 5.96143 -22.3446 12.0931 32.5135 12.0931 3.33902 GPRESSAVG: 9550000 34.0602 6.14764 32.3116 5.3118 -22.2103 11.3896 32.8388 12.9271 3.22594 TIMING: 9550000 CPU: 25107.6, 0.00283942/step Wall: 25107.6, 0.00283942/step, 0.354928 hours remaining, 211.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9550000 643.5242 1874.8354 1845.1084 111.9273 -212842.7764 18161.6502 0.0000 0.0000 34693.2145 -155512.5163 300.3418 -190205.7307 -155417.0012 300.0848 -93.8607 -55.8595 562951.9536 4.9695 5.0253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9550000 PRESSURE: 9551000 -51.7843 42.6262 -38.355 42.6252 -72.3304 -3.99293 -38.3544 -3.99204 -112.195 GPRESSURE: 9551000 -30.8712 0.910985 49.6176 71.6069 -32.3126 21.059 -40.0213 -90.9544 -75.4687 PRESSAVG: 9551000 6.52245 59.4823 6.88058 59.4823 -11.7328 -4.28602 6.8806 -4.28601 -7.31682 GPRESSAVG: 9551000 6.36311 58.953 6.7474 60.2375 -11.6682 -4.05721 6.77924 -4.20232 -7.20724 TIMING: 9551000 CPU: 25110.2, 0.00259468/step Wall: 25110.2, 0.00259468/step, 0.323614 hours remaining, 211.066406 MB of memory in use. ENERGY: 9551000 636.6908 1861.3966 1851.7830 98.4884 -212543.1615 17960.7365 0.0000 0.0000 34374.6511 -155759.4152 297.5840 -190134.0663 -155665.1784 299.9491 -78.7699 -46.2175 562197.5831 -4.1757 -4.1708 PRESSURE: 9552000 108.995 -84.0043 305.787 -84.0046 -79.5552 -113.752 305.785 -113.751 257.591 GPRESSURE: 9552000 118.309 33.4067 227.76 -147.327 -44.2989 -28.7861 408.838 -144.533 296.158 PRESSAVG: 9552000 -16.1263 -30.5286 -34.3023 -30.5286 43.6095 -13.8616 -34.3023 -13.8616 -15.4617 GPRESSAVG: 9552000 -15.9464 -29.9409 -34.4184 -30.7303 43.5742 -13.4366 -33.7775 -14.4573 -15.7751 TIMING: 9552000 CPU: 25112.8, 0.00258703/step Wall: 25112.8, 0.00258703/step, 0.321941 hours remaining, 211.066406 MB of memory in use. ENERGY: 9552000 694.0024 1826.4090 1824.6249 107.3541 -212932.2989 18300.1484 0.0000 0.0000 34419.5000 -155760.2600 297.9723 -190179.7600 -155659.0372 298.8677 95.6770 123.3891 560066.8822 4.0072 3.9509 LDB: ============= START OF LOAD BALANCING ============== 25117 LDB: ============== END OF LOAD BALANCING =============== 25117 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25117 LDB: ============= START OF LOAD BALANCING ============== 25117.2 LDB: Largest compute 5797 load 0.024966 is 20.8% of average load 0.120292 LDB: Average compute 0.001348 is 1.1% of average load 0.120292 LDB: TIME 25117.2 LOAD: AVG 0.120292 MAX 0.171041 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.25 MB LDB: TIME 25117.2 LOAD: AVG 0.120292 MAX 0.171041 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: TIME 25117.2 LOAD: AVG 0.120292 MAX 0.171041 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.328 MB LDB: ============== END OF LOAD BALANCING =============== 25117.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25117.2 PRESSURE: 9553000 18.2497 -29.7654 25.6459 -29.7668 -157.315 -32.9434 25.6457 -32.943 290.887 GPRESSURE: 9553000 55.0395 -20.353 76.1263 -61.4399 -123.296 74.2299 5.8678 -87.9281 324.913 PRESSAVG: 9553000 0.355101 17.5074 8.3993 17.5074 -42.6774 12.8181 8.39935 12.8181 32.0326 GPRESSAVG: 9553000 0.22259 17.2123 8.71708 17.9277 -42.8421 11.8964 7.9623 13.0731 32.2278 TIMING: 9553000 CPU: 25115.4, 0.00259757/step Wall: 25115.4, 0.00259757/step, 0.322531 hours remaining, 211.375000 MB of memory in use. ENERGY: 9553000 627.8992 1860.5033 1855.7559 92.0916 -212736.5320 18146.3373 0.0000 0.0000 34381.4398 -155772.5049 297.6428 -190153.9447 -155686.3860 299.7072 50.6073 85.5521 561442.6166 -3.4299 -3.4639 PRESSURE: 9554000 -71.0042 184.187 -129.114 184.186 91.9699 60.6535 -129.115 60.653 122.814 GPRESSURE: 9554000 -39.8029 244.803 -133.728 104.846 144.451 42.6393 -86.6309 74.9864 134.654 PRESSAVG: 9554000 21.19 -13.2606 9.48586 -13.2606 -43.747 3.76617 9.48585 3.76618 18.1717 GPRESSAVG: 9554000 21.3061 -13.4108 9.62512 -13.656 -43.7709 4.1443 9.33287 3.7494 18.2829 TIMING: 9554000 CPU: 25118, 0.00259121/step Wall: 25118, 0.00259121/step, 0.321022 hours remaining, 211.375000 MB of memory in use. ENERGY: 9554000 670.4833 1894.0352 1822.5980 111.7169 -212743.9332 18071.0870 0.0000 0.0000 34607.2412 -155566.7716 299.5975 -190174.0128 -155473.0027 299.5265 47.9264 79.7674 563757.6404 -1.4618 -1.3940 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9555000 WRITING COORDINATES TO RESTART FILE AT STEP 9555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9555000 16.3929 -44.3923 -25.1989 -44.3909 40.456 -43.7628 -25.199 -43.7648 150.54 GPRESSURE: 9555000 74.9995 -37.5202 -104.463 -45.1492 53.3747 -46.3472 -50.0911 -70.2274 175.441 PRESSAVG: 9555000 18.6504 38.9278 -21.6126 38.9278 -15.1521 -18.3203 -21.6126 -18.3203 11.8961 GPRESSAVG: 9555000 18.6302 39.0525 -21.5585 38.7294 -15.1462 -18.6957 -21.6365 -17.9307 11.7364 TIMING: 9555000 CPU: 25120.6, 0.00261382/step Wall: 25120.6, 0.00261382/step, 0.323098 hours remaining, 211.375000 MB of memory in use. ENERGY: 9555000 659.0905 1868.1594 1854.4126 108.5203 -212871.0762 18403.6756 0.0000 0.0000 34428.8808 -155548.3370 298.0535 -189977.2178 -155456.4295 299.4004 69.1295 101.2718 563694.5977 5.1315 5.0734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9555000 PRESSURE: 9556000 523.005 -110.384 93.3832 -110.384 203.727 4.28703 93.3835 4.28862 -224.361 GPRESSURE: 9556000 502.05 -62.3324 95.0577 -123.379 249.771 77.6177 94.011 -4.53404 -157.975 PRESSAVG: 9556000 21.4611 -0.0324451 23.1053 -0.0324727 3.84277 -14.6907 23.1054 -14.6906 -1.14132 GPRESSAVG: 9556000 21.4748 -0.219184 22.6045 0.33146 3.78715 -13.9475 23.2501 -15.4421 -1.13498 TIMING: 9556000 CPU: 25123.2, 0.0025971/step Wall: 25123.2, 0.0025971/step, 0.320309 hours remaining, 211.578125 MB of memory in use. ENERGY: 9556000 605.8437 1889.6006 1864.0014 111.7172 -212644.1398 18250.9526 0.0000 0.0000 34481.9303 -155440.0940 298.5127 -189922.0243 -155343.7189 300.4050 167.4570 197.9485 562635.3257 8.0542 8.0423 LDB: ============= START OF LOAD BALANCING ============== 25127.4 LDB: ============== END OF LOAD BALANCING =============== 25127.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25127.4 LDB: ============= START OF LOAD BALANCING ============== 25127.6 LDB: Largest compute 5797 load 0.024868 is 20.7% of average load 0.120303 LDB: Average compute 0.001353 is 1.1% of average load 0.120303 LDB: TIME 25127.6 LOAD: AVG 0.120303 MAX 0.168139 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.277 MB LDB: TIME 25127.6 LOAD: AVG 0.120303 MAX 0.168139 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.336 MB LDB: TIME 25127.6 LOAD: AVG 0.120303 MAX 0.168139 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25127.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25127.6 PRESSURE: 9557000 -144.482 -116.802 -26.7281 -116.8 -179.689 42.2857 -26.7298 42.2855 100.679 GPRESSURE: 9557000 -118.474 -145.071 -51.3551 -100.591 -98.9517 27.1177 -22.8073 98.7068 91.3945 PRESSAVG: 9557000 -4.29477 -8.01957 1.53215 -8.01957 26.153 -1.79547 1.53217 -1.79546 -12.3771 GPRESSAVG: 9557000 -4.14344 -8.16927 1.34833 -8.29139 26.2424 -1.90954 1.46868 -1.7471 -12.5686 TIMING: 9557000 CPU: 25125.8, 0.00261611/step Wall: 25125.8, 0.00261611/step, 0.321927 hours remaining, 212.019531 MB of memory in use. ENERGY: 9557000 624.6825 1844.2906 1860.8138 106.2777 -212692.7251 18001.3712 0.0000 0.0000 34699.2324 -155556.0569 300.3939 -190255.2893 -155456.3075 299.2746 -74.4974 -42.0103 561485.1671 3.1604 3.1768 PRESSURE: 9558000 -64.2501 -5.17633 -85.068 -5.17626 -42.6967 64.9275 -85.0675 64.9265 -39.7829 GPRESSURE: 9558000 -37.9464 -58.1372 -77.8597 21.1922 -2.40136 95.1107 -44.1298 75.8998 -19.4154 PRESSAVG: 9558000 11.9519 6.77299 11.4507 6.77301 -17.3851 -9.29172 11.4507 -9.29171 9.56018 GPRESSAVG: 9558000 11.6753 6.67793 11.622 6.64818 -17.3406 -9.02668 11.7645 -9.3128 9.62719 TIMING: 9558000 CPU: 25128.4, 0.00259256/step Wall: 25128.4, 0.00259256/step, 0.318309 hours remaining, 212.218750 MB of memory in use. ENERGY: 9558000 698.9031 1904.4400 1856.0176 111.0425 -213133.6958 18241.1044 0.0000 0.0000 34729.4968 -155592.6915 300.6559 -190322.1883 -155494.2747 299.5224 -48.9099 -19.9211 562069.5063 1.3756 1.3207 PRESSURE: 9559000 -82.4457 37.8764 131.72 37.8763 68.6232 -11.7679 131.72 -11.7662 53.7035 GPRESSURE: 9559000 -56.2287 113.205 177.071 2.45043 125.681 -7.16754 128.507 -25.6764 72.4944 PRESSAVG: 9559000 15.7949 14.0478 22.5317 14.0478 18.0705 27.4145 22.5317 27.4145 -18.222 GPRESSAVG: 9559000 15.9458 14.3689 22.9527 14.7693 18.112 27.0216 22.1061 27.6082 -18.3052 TIMING: 9559000 CPU: 25131, 0.00259366/step Wall: 25131, 0.00259366/step, 0.317723 hours remaining, 212.218750 MB of memory in use. ENERGY: 9559000 674.0455 1890.0702 1863.2550 116.6509 -213039.3414 18139.8076 0.0000 0.0000 34431.3846 -155924.1277 298.0751 -190355.5122 -155825.2734 299.1524 13.2937 47.3157 560450.3651 5.2145 5.2508 PRESSURE: 9560000 -123.367 41.993 58.7635 41.9925 -193.678 103.405 58.7632 103.406 -380.468 GPRESSURE: 9560000 -89.0402 30.3938 39.0181 -5.21648 -91.5133 74.1974 48.9907 144.466 -425.821 PRESSAVG: 9560000 14.3788 22.1493 1.96468 22.1493 -19.8529 17.1192 1.96471 17.1192 7.43981 GPRESSAVG: 9560000 14.1597 22.2916 1.54825 21.3772 -19.6156 17.3677 1.70663 17.0278 7.12298 TIMING: 9560000 CPU: 25133.6, 0.0025945/step Wall: 25133.6, 0.0025945/step, 0.317105 hours remaining, 212.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9560000 634.5637 1834.1913 1842.5088 102.9611 -212407.7481 17793.7436 0.0000 0.0000 34483.0349 -155716.7446 298.5223 -190199.7795 -155627.6981 298.4992 -232.5042 -202.1247 563108.7183 0.6552 0.5557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9560000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9560000 WRITING COORDINATES TO RESTART FILE AT STEP 9560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25137.8 LDB: ============== END OF LOAD BALANCING =============== 25137.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25137.8 LDB: ============= START OF LOAD BALANCING ============== 25138 LDB: Largest compute 5809 load 0.024940 is 20.7% of average load 0.120380 LDB: Average compute 0.001349 is 1.1% of average load 0.120380 LDB: TIME 25138 LOAD: AVG 0.12038 MAX 0.171209 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.738 MB LDB: TIME 25138 LOAD: AVG 0.12038 MAX 0.171209 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: TIME 25138 LOAD: AVG 0.12038 MAX 0.171209 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: ============== END OF LOAD BALANCING =============== 25138 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25138.1 PRESSURE: 9561000 -216.225 119.415 25.6896 119.415 -84.1421 -129.932 25.6899 -129.932 -84.3613 GPRESSURE: 9561000 -164.1 37.6682 51.0469 129.675 -60.6602 -209.438 -0.816551 -135.894 -80.1483 PRESSAVG: 9561000 3.53279 -18.4008 16.6624 -18.4008 -11.2205 -29.3631 16.6624 -29.3631 13.5001 GPRESSAVG: 9561000 3.92717 -18.5495 16.7694 -18.253 -11.7192 -29.7574 16.9648 -29.0241 13.4429 TIMING: 9561000 CPU: 25136.2, 0.00261519/step Wall: 25136.2, 0.00261519/step, 0.318908 hours remaining, 211.750000 MB of memory in use. ENERGY: 9561000 633.3039 1888.1580 1844.3745 109.2547 -212245.2066 17856.5008 0.0000 0.0000 34242.2905 -155671.3242 296.4381 -189913.6148 -155571.8520 298.7061 -128.2428 -101.6363 563241.6681 1.9375 1.8836 PRESSURE: 9562000 33.6448 88.4987 -136.626 88.4991 -115.13 36.4367 -136.625 36.4345 -160.029 GPRESSURE: 9562000 16.039 79.4395 -112.608 86.0239 -102.703 14.7901 -85.452 86.5806 -61.3504 PRESSAVG: 9562000 27.3091 2.73487 8.10944 2.73487 -0.797969 -30.7148 8.10941 -30.7148 -16.6255 GPRESSAVG: 9562000 26.9411 2.80282 7.83153 2.92807 -0.432465 -30.2799 7.96463 -31.3436 -16.7064 TIMING: 9562000 CPU: 25138.8, 0.00258624/step Wall: 25138.8, 0.00258624/step, 0.314659 hours remaining, 211.906250 MB of memory in use. ENERGY: 9562000 639.0371 1899.2617 1851.4799 109.1258 -212682.5107 17944.4323 0.0000 0.0000 34518.7197 -155720.4542 298.8312 -190239.1739 -155621.6409 299.3178 -80.5048 -49.3382 561177.3903 3.2952 3.2674 PRESSURE: 9563000 32.501 -25.5441 -12.3217 -25.5433 -64.2324 -7.8166 -12.3217 -7.81636 249.227 GPRESSURE: 9563000 88.2473 -83.8112 73.4237 -55.4523 -46.6189 57.3866 -92.9786 -9.84025 268.669 PRESSAVG: 9563000 -34.8709 -4.80955 -21.1086 -4.80956 11.1404 -13.7107 -21.1086 -13.7106 10.0887 GPRESSAVG: 9563000 -35.2521 -4.47975 -20.9005 -4.63813 10.9554 -13.8172 -20.7013 -13.6047 10.534 TIMING: 9563000 CPU: 25141.4, 0.00259231/step Wall: 25141.4, 0.00259231/step, 0.314677 hours remaining, 211.906250 MB of memory in use. ENERGY: 9563000 639.6119 1848.2392 1823.8575 101.2362 -212950.8984 18487.5674 0.0000 0.0000 34553.7720 -155496.6142 299.1347 -190050.3861 -155396.6896 299.5158 72.4985 103.4326 564102.0058 -4.5473 -4.5876 PRESSURE: 9564000 232.016 -64.2554 -28.3316 -64.2552 -59.2954 -73.8487 -28.3316 -73.8494 28.2731 GPRESSURE: 9564000 259.318 -84.1682 67.7952 -108.112 -11.2789 -135.835 -31.3469 11.4188 64.1648 PRESSAVG: 9564000 20.3741 -13.7656 34.4547 -13.7656 1.06319 -7.21211 34.4546 -7.21213 -20.1681 GPRESSAVG: 9564000 20.5037 -14.1103 34.8901 -13.6665 0.894126 -7.00153 34.2105 -7.40762 -20.1572 TIMING: 9564000 CPU: 25144, 0.00258678/step Wall: 25144, 0.00258678/step, 0.313288 hours remaining, 211.890625 MB of memory in use. ENERGY: 9564000 638.1957 1859.3071 1807.1161 97.7532 -213055.1931 18342.9157 0.0000 0.0000 34420.6131 -155889.2922 297.9819 -190309.9053 -155798.0260 299.3729 66.9978 104.0680 562575.1370 0.4231 0.4135 LDB: ============= START OF LOAD BALANCING ============== 25148.1 LDB: ============== END OF LOAD BALANCING =============== 25148.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25148.2 LDB: ============= START OF LOAD BALANCING ============== 25148.4 LDB: Largest compute 5797 load 0.025483 is 21.2% of average load 0.120420 LDB: Average compute 0.001350 is 1.1% of average load 0.120420 LDB: TIME 25148.4 LOAD: AVG 0.12042 MAX 0.166889 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 25148.4 LOAD: AVG 0.12042 MAX 0.166889 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 25148.4 LOAD: AVG 0.12042 MAX 0.166889 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25148.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25148.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9565000 WRITING COORDINATES TO RESTART FILE AT STEP 9565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9565000 -143.907 89.6468 -96.2458 89.6467 130.072 -35.5034 -96.2452 -35.5041 87.8857 GPRESSURE: 9565000 -94.0847 89.6077 -104.21 85.5206 184.796 -40.3431 -101.378 -35.7888 83.3408 PRESSAVG: 9565000 -41.7719 13.6436 -9.81126 13.6436 35.6087 33.7229 -9.81128 33.7228 0.526546 GPRESSAVG: 9565000 -41.6933 13.7791 -9.90638 13.5431 35.9528 33.5566 -9.60644 34.1635 0.143478 TIMING: 9565000 CPU: 25147.9, 0.00394398/step Wall: 25147.9, 0.00394398/step, 0.476564 hours remaining, 212.417969 MB of memory in use. ENERGY: 9565000 602.0438 1846.9737 1857.7963 103.7096 -213120.7829 18287.7765 0.0000 0.0000 34490.3995 -155932.0836 298.5860 -190422.4831 -155828.4966 298.1784 24.6833 58.0173 563400.2506 -1.8789 -1.8657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9565000 PRESSURE: 9566000 -46.2717 81.6769 -27.0768 81.677 92.9238 39.2952 -27.0771 39.2964 104.777 GPRESSURE: 9566000 1.26492 130.639 -47.4682 55.9648 106.809 34.5449 -52.8536 146.984 146.705 PRESSAVG: 9566000 -39.9421 28.0114 -27.3466 28.0114 42.8884 17.7705 -27.3466 17.7705 13.2358 GPRESSAVG: 9566000 -39.9107 28.1877 -27.6518 28.1896 42.7972 17.5019 -27.8203 17.5014 13.3811 TIMING: 9566000 CPU: 25150.7, 0.0027172/step Wall: 25150.7, 0.0027172/step, 0.327573 hours remaining, 212.417969 MB of memory in use. ENERGY: 9566000 667.8321 1889.0318 1831.2408 99.4161 -213051.7911 18347.4132 0.0000 0.0000 34538.2323 -155678.6249 299.0001 -190216.8572 -155581.7466 299.0301 50.4765 84.9263 563225.8238 5.3940 5.4225 PRESSURE: 9567000 -228.937 -37.5108 145.913 -37.5103 -141.963 -33.381 145.913 -33.382 -45.0747 GPRESSURE: 9567000 -193.904 -32.6482 31.6692 31.8721 -135.476 -75.6976 216.702 -14.5638 13.1072 PRESSAVG: 9567000 -20.1073 10.1733 19.0032 10.1734 -11.3949 -8.53052 19.0032 -8.53051 19.7069 GPRESSAVG: 9567000 -19.9639 9.6621 19.248 10.1841 -11.6956 -8.18064 19.4469 -8.36477 19.7603 TIMING: 9567000 CPU: 25153.3, 0.00258795/step Wall: 25153.3, 0.00258795/step, 0.311273 hours remaining, 212.621094 MB of memory in use. ENERGY: 9567000 629.6121 1950.0111 1846.6197 109.0549 -212905.7820 18083.7562 0.0000 0.0000 34492.2975 -155794.4304 298.6025 -190286.7279 -155698.3299 299.1010 -138.6582 -105.4244 563139.1184 -3.9318 -3.9664 PRESSURE: 9568000 147.295 -13.3206 -213.922 -13.3204 -20.7107 -16.4089 -213.923 -16.4092 -76.3419 GPRESSURE: 9568000 217.899 29.667 -176.616 -66.1488 -21.1616 -4.20448 -204.751 -54.83 -52.7833 PRESSAVG: 9568000 21.913 -3.72908 5.20351 -3.72909 -6.01892 -15.2851 5.20354 -15.2852 -2.55794 GPRESSAVG: 9568000 21.7551 -3.5528 5.0745 -3.94774 -5.68752 -15.5632 5.27344 -15.3529 -2.68424 TIMING: 9568000 CPU: 25155.8, 0.00259299/step Wall: 25155.8, 0.00259299/step, 0.311159 hours remaining, 212.621094 MB of memory in use. ENERGY: 9568000 623.3813 1884.5151 1861.7538 107.0007 -212835.5843 17904.0665 0.0000 0.0000 34606.3046 -155848.5624 299.5894 -190454.8670 -155757.7688 299.3339 16.7475 47.9845 561724.8994 4.4454 4.4611 LDB: ============= START OF LOAD BALANCING ============== 25160 LDB: ============== END OF LOAD BALANCING =============== 25160 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25160 LDB: ============= START OF LOAD BALANCING ============== 25160.2 LDB: Largest compute 5797 load 0.025177 is 20.9% of average load 0.120439 LDB: Average compute 0.001350 is 1.1% of average load 0.120439 LDB: TIME 25160.3 LOAD: AVG 0.120439 MAX 0.16895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 25160.3 LOAD: AVG 0.120439 MAX 0.16895 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 25160.3 LOAD: AVG 0.120439 MAX 0.16895 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: ============== END OF LOAD BALANCING =============== 25160.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25160.3 PRESSURE: 9569000 -213.503 -147.924 -136.561 -147.924 58.7574 -20.9163 -136.562 -20.9155 85.4819 GPRESSURE: 9569000 -159.397 -87.5649 -63.5857 -137.467 50.209 4.13871 -135.038 49.4579 138.466 PRESSAVG: 9569000 2.26658 -8.05922 -27.7854 -8.05923 -8.52694 -32.0785 -27.7854 -32.0784 33.4086 GPRESSAVG: 9569000 2.10524 -7.5508 -27.5747 -8.01285 -8.46436 -31.8586 -27.857 -32.1314 33.4956 TIMING: 9569000 CPU: 25158.4, 0.00259381/step Wall: 25158.4, 0.00259381/step, 0.310537 hours remaining, 212.628906 MB of memory in use. ENERGY: 9569000 672.9474 1914.2300 1834.0737 96.7072 -213231.0297 18164.5084 0.0000 0.0000 34552.6175 -155995.9454 299.1247 -190548.5630 -155896.4274 299.4467 -23.0879 9.7594 561705.1773 9.0494 9.0455 PRESSURE: 9570000 33.1371 -83.2517 -43.3845 -83.2527 119.437 159.732 -43.385 159.732 -3.43978 GPRESSURE: 9570000 9.98272 -43.6015 -2.09476 -83.573 190.89 171.694 -0.17704 86.9445 58.9182 PRESSAVG: 9570000 0.356053 -2.72691 -7.88521 -2.72693 -10.6565 21.206 -7.8852 21.2061 6.25622 GPRESSAVG: 9570000 0.619186 -2.76528 -7.43256 -2.73478 -11.0927 21.23 -8.12837 20.9832 6.52831 TIMING: 9570000 CPU: 25161, 0.00258707/step Wall: 25161, 0.00258707/step, 0.309011 hours remaining, 212.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9570000 602.7603 1834.7790 1827.0531 108.8335 -213255.8886 18165.7086 0.0000 0.0000 34746.3738 -155970.3804 300.8020 -190716.7542 -155868.1984 298.6832 49.7114 86.5969 561807.1847 -1.3481 -1.3151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9570000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9570000 WRITING COORDINATES TO RESTART FILE AT STEP 9570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9571000 -75.6733 -106.572 14.0268 -106.572 -8.11259 -6.82406 14.027 -6.82428 42.5243 GPRESSURE: 9571000 2.75347 -138.052 -2.97682 -82.4796 31.5783 58.421 137.313 -75.7219 22.3004 PRESSAVG: 9571000 4.25548 24.963 -14.5263 24.963 -8.9829 22.799 -14.5263 22.799 13.5965 GPRESSAVG: 9571000 4.32406 24.2395 -14.7907 25.1684 -8.94234 22.6672 -14.4386 22.9964 13.3874 TIMING: 9571000 CPU: 25163.7, 0.00262914/step Wall: 25163.7, 0.00262914/step, 0.313306 hours remaining, 212.828125 MB of memory in use. ENERGY: 9571000 608.3620 1805.4511 1848.2871 110.3322 -212732.5923 18102.8023 0.0000 0.0000 34542.7895 -155714.5680 299.0396 -190257.3575 -155611.7689 298.5859 -13.7539 18.8774 561836.8459 2.9564 2.9230 PRESSURE: 9572000 11.2836 -65.5498 141.571 -65.5499 -210.932 -51.444 141.57 -51.4415 302.224 GPRESSURE: 9572000 17.0375 -41.3063 46.6904 -167.248 -133.129 -51.3894 186.401 -99.8089 318.117 PRESSAVG: 9572000 -26.21 0.31505 21.3172 0.315074 -0.623828 -12.1872 21.3172 -12.1872 22.8304 GPRESSAVG: 9572000 -26.2889 0.965731 21.4501 -0.22109 -0.730405 -11.8135 21.4107 -11.8348 22.9562 TIMING: 9572000 CPU: 25166.3, 0.00259252/step Wall: 25166.3, 0.00259252/step, 0.308222 hours remaining, 212.828125 MB of memory in use. ENERGY: 9572000 632.6039 1824.4453 1860.8131 107.1668 -212949.8083 18127.2258 0.0000 0.0000 34652.1191 -155745.4344 299.9861 -190397.5535 -155654.9186 298.9836 34.1920 67.3418 561182.1933 -1.3345 -1.3543 LDB: ============= START OF LOAD BALANCING ============== 25170.4 LDB: ============== END OF LOAD BALANCING =============== 25170.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25170.4 LDB: ============= START OF LOAD BALANCING ============== 25170.7 LDB: Largest compute 5809 load 0.025585 is 21.2% of average load 0.120427 LDB: Average compute 0.001350 is 1.1% of average load 0.120427 LDB: TIME 25170.7 LOAD: AVG 0.120427 MAX 0.16868 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 25170.7 LOAD: AVG 0.120427 MAX 0.16868 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: TIME 25170.7 LOAD: AVG 0.120427 MAX 0.16868 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25170.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25170.7 PRESSURE: 9573000 -268.616 -67.9424 107.248 -67.9414 35.7067 58.9968 107.247 58.9974 -24.7653 GPRESSURE: 9573000 -196.391 -101.7 129.244 -69.8306 -18.4418 52.937 29.6393 24.8271 51.1876 PRESSAVG: 9573000 17.3819 -32.6194 -16.861 -32.6194 -12.3694 0.773424 -16.861 0.773413 -1.59489 GPRESSAVG: 9573000 17.259 -32.8431 -17.2184 -32.5942 -12.4852 0.214255 -16.9889 0.703963 -1.85073 TIMING: 9573000 CPU: 25168.9, 0.00260748/step Wall: 25168.9, 0.00260748/step, 0.309276 hours remaining, 211.207031 MB of memory in use. ENERGY: 9573000 644.5579 1931.1820 1811.6170 99.7672 -212692.9854 18023.6030 0.0000 0.0000 34731.3332 -155450.9251 300.6718 -190182.2583 -155360.2993 299.4798 -85.8916 -54.5484 563040.7991 1.1392 0.9744 PRESSURE: 9574000 -58.9309 77.8022 -12.0926 77.8026 -127.277 -229.483 -12.0926 -229.484 -165.815 GPRESSURE: 9574000 -45.866 100.903 -9.84523 66.8582 -131.574 -240.84 28.8238 -240.69 -73.0334 PRESSAVG: 9574000 15.0017 12.8169 -7.27197 12.8168 5.61462 4.81672 -7.27198 4.8167 -2.09072 GPRESSAVG: 9574000 15.118 12.5363 -7.01558 13.3849 5.51772 4.99042 -7.61161 4.78989 -2.11651 TIMING: 9574000 CPU: 25171.4, 0.00258975/step Wall: 25171.4, 0.00258975/step, 0.306454 hours remaining, 211.605469 MB of memory in use. ENERGY: 9574000 610.1669 1868.4006 1864.4707 106.0952 -212564.4929 17983.7601 0.0000 0.0000 34597.5987 -155534.0007 299.5141 -190131.5994 -155439.4030 299.7297 -117.3411 -83.4913 563153.5775 6.1752 6.1731 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9575000 WRITING COORDINATES TO RESTART FILE AT STEP 9575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9575000 -62.4994 -15.0826 -23.4106 -15.0827 -88.0234 -73.2569 -23.4102 -73.2556 -12.9859 GPRESSURE: 9575000 -54.8955 -33.4812 50.915 40.8673 -11.2632 -96.8498 -36.6615 -76.4863 5.69842 PRESSAVG: 9575000 34.3383 -8.65146 -16.7721 -8.65148 -58.121 15.4545 -16.7721 15.4546 19.0512 GPRESSAVG: 9575000 34.2253 -8.64942 -16.5661 -8.65855 -57.9434 15.2446 -16.5214 15.602 18.8931 TIMING: 9575000 CPU: 25174.1, 0.00261285/step Wall: 25174.1, 0.00261285/step, 0.308461 hours remaining, 211.605469 MB of memory in use. ENERGY: 9575000 643.8063 1895.0348 1832.4482 118.0278 -212638.3818 17986.6994 0.0000 0.0000 34233.3172 -155929.0481 296.3605 -190162.3653 -155845.4261 298.8883 -54.5029 -20.1534 562927.5655 -1.5772 -1.6083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9575000 PRESSURE: 9576000 92.5055 -96.313 -14.886 -96.3134 94.5268 138.702 -14.886 138.701 -106.433 GPRESSURE: 9576000 79.6845 -125.405 -5.53846 -128.845 178.496 50.8606 -88.7489 217.033 -81.0432 PRESSAVG: 9576000 38.103 -14.0987 0.0365579 -14.0987 -15.8991 0.806749 0.036535 0.806765 -18.9608 GPRESSAVG: 9576000 38.2498 -14.1258 -0.57268 -13.9105 -16.0194 1.08935 0.445888 0.716083 -18.8494 TIMING: 9576000 CPU: 25176.7, 0.00260488/step Wall: 25176.7, 0.00260488/step, 0.306796 hours remaining, 211.605469 MB of memory in use. ENERGY: 9576000 637.6227 1858.9876 1845.5141 112.4050 -212866.3331 18247.9749 0.0000 0.0000 34559.5843 -155604.2444 299.1850 -190163.8287 -155513.5849 298.6725 26.8665 59.0458 562162.5954 1.0810 1.1270 LDB: ============= START OF LOAD BALANCING ============== 25180.8 LDB: ============== END OF LOAD BALANCING =============== 25180.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25180.8 LDB: ============= START OF LOAD BALANCING ============== 25181.1 LDB: Largest compute 5809 load 0.027041 is 22.5% of average load 0.120376 LDB: Average compute 0.001355 is 1.1% of average load 0.120376 LDB: TIME 25181.1 LOAD: AVG 0.120376 MAX 0.164895 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 25181.1 LOAD: AVG 0.120376 MAX 0.164895 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 25181.1 LOAD: AVG 0.120376 MAX 0.164895 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: ============== END OF LOAD BALANCING =============== 25181.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25181.1 PRESSURE: 9577000 -29.1316 338.973 13.4206 338.973 -99.9057 -75.8001 13.4198 -75.7994 -3.95591 GPRESSURE: 9577000 -39.3726 283.006 39.7701 285.102 -31.6386 -6.46738 -21.7288 -138.126 41.5638 PRESSAVG: 9577000 -4.45203 1.81747 -25.1797 1.81749 11.1202 15.6542 -25.1796 15.6543 1.91983 GPRESSAVG: 9577000 -4.45145 2.02492 -25.2461 1.72503 11.3163 15.8346 -25.2045 15.3685 1.92078 TIMING: 9577000 CPU: 25179.3, 0.00260501/step Wall: 25179.3, 0.00260501/step, 0.306089 hours remaining, 211.734375 MB of memory in use. ENERGY: 9577000 640.0874 1908.9951 1864.6363 106.8936 -212874.0308 18104.3310 0.0000 0.0000 34346.2880 -155902.7994 297.3385 -190249.0874 -155809.1773 298.4432 -44.3311 -9.8158 562105.1115 2.8627 2.9285 PRESSURE: 9578000 -94.1864 -19.0325 -84.3169 -19.0322 -228.812 42.9784 -84.3178 42.9788 302.616 GPRESSURE: 9578000 -42.5778 -27.4401 -52.3441 -71.614 -216.94 20.1748 -73.0981 111.774 337.368 PRESSAVG: 9578000 10.6062 -38.3687 -25.8439 -38.3687 -1.20509 34.2472 -25.8439 34.2472 18.2444 GPRESSAVG: 9578000 10.506 -37.9343 -25.4487 -38.4742 -1.28559 34.1586 -26.1719 34.4777 18.1976 TIMING: 9578000 CPU: 25181.9, 0.00259447/step Wall: 25181.9, 0.00259447/step, 0.30413 hours remaining, 211.734375 MB of memory in use. ENERGY: 9578000 659.4828 1900.9817 1884.3526 102.5956 -212735.2685 18218.4051 0.0000 0.0000 34448.5290 -155520.9217 298.2236 -189969.4506 -155435.5417 298.7772 -6.7940 25.9501 561674.1700 9.2152 9.1393 PRESSURE: 9579000 63.3834 -39.21 4.35356 -39.2105 132.105 62.6238 4.35375 62.6245 158.004 GPRESSURE: 9579000 58.5325 15.5075 12.4817 41.6767 223.468 38.645 86.9792 59.3118 161.566 PRESSAVG: 9579000 4.51222 35.0356 -18.5172 35.0356 -6.17883 -10.4011 -18.5172 -10.4012 5.71801 GPRESSAVG: 9579000 4.72747 35.1306 -18.4969 34.9109 -6.11302 -10.6474 -18.5067 -10.4952 5.3878 TIMING: 9579000 CPU: 25184.5, 0.0025962/step Wall: 25184.5, 0.0025962/step, 0.303611 hours remaining, 211.734375 MB of memory in use. ENERGY: 9579000 585.7915 1882.5749 1872.5632 120.0835 -212812.2821 18020.3022 0.0000 0.0000 34719.8634 -155611.1033 300.5725 -190330.9667 -155519.7257 299.5767 117.8310 147.8555 561277.7350 1.3505 1.3341 PRESSURE: 9580000 -151.664 3.309 -93.2873 3.30839 -246.38 2.71373 -93.2874 2.71319 -362.844 GPRESSURE: 9580000 -116.002 -36.8902 -36.3322 112.361 -244.306 48.6041 -105.519 -58.5052 -299.622 PRESSAVG: 9580000 -0.623321 19.5066 -19.6693 19.5066 12.5614 -20.9858 -19.6693 -20.9858 1.43257 GPRESSAVG: 9580000 -0.476842 19.3743 -19.468 19.907 12.236 -21.0576 -19.3189 -20.989 1.42023 TIMING: 9580000 CPU: 25187.1, 0.00259419/step Wall: 25187.1, 0.00259419/step, 0.302656 hours remaining, 211.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9580000 657.2840 1879.5997 1865.4391 108.0983 -212458.2137 17796.3579 0.0000 0.0000 34598.3792 -155553.0555 299.5208 -190151.4347 -155460.2252 299.3568 -253.6295 -219.9765 563191.4782 4.4569 4.3931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9580000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9580000 WRITING COORDINATES TO RESTART FILE AT STEP 9580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25191.4 LDB: ============== END OF LOAD BALANCING =============== 25191.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25191.4 LDB: ============= START OF LOAD BALANCING ============== 25191.7 LDB: Largest compute 5808 load 0.028044 is 23.3% of average load 0.120380 LDB: Average compute 0.001356 is 1.1% of average load 0.120380 LDB: TIME 25191.7 LOAD: AVG 0.12038 MAX 0.16534 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25191.7 LOAD: AVG 0.12038 MAX 0.16534 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 25191.7 LOAD: AVG 0.12038 MAX 0.16534 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: ============== END OF LOAD BALANCING =============== 25191.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25191.7 PRESSURE: 9581000 -130.078 -38.4675 236.299 -38.4675 -42.659 -75.5483 236.299 -75.5487 144.16 GPRESSURE: 9581000 -78.0462 6.36692 219.684 -7.2636 -32.0673 40.1222 274.351 -80.4295 182.957 PRESSAVG: 9581000 -19.2523 9.13875 -16.7899 9.13878 -8.65997 -25.5041 -16.7899 -25.5041 39.6971 GPRESSAVG: 9581000 -19.3702 8.86915 -17.256 9.0257 -8.43028 -25.624 -17.0895 -25.5759 39.5517 TIMING: 9581000 CPU: 25189.9, 0.00279788/step Wall: 25189.9, 0.00279788/step, 0.325642 hours remaining, 211.796875 MB of memory in use. ENERGY: 9581000 628.8432 1913.9808 1841.3846 121.8112 -212975.3230 18177.0557 0.0000 0.0000 34902.7322 -155389.5153 302.1556 -190292.2475 -155295.2657 300.0824 -9.5256 24.2811 563477.8915 3.9283 3.9171 PRESSURE: 9582000 -200.659 3.18345 136.435 3.18389 66.996 161.38 136.436 161.38 -86.7577 GPRESSURE: 9582000 -183.058 -22.492 106.473 16.2932 133.107 193.959 157.966 140.159 -75.2339 PRESSAVG: 9582000 -8.84177 -33.7856 13.6751 -33.7856 25.5785 3.76662 13.6751 3.76665 4.22136 GPRESSAVG: 9582000 -9.27591 -33.4358 14.3046 -34.2055 25.7763 4.10056 13.3641 3.47461 4.28175 TIMING: 9582000 CPU: 25192.4, 0.00258515/step Wall: 25192.4, 0.00258515/step, 0.300165 hours remaining, 211.992188 MB of memory in use. ENERGY: 9582000 642.5274 1911.9465 1842.1292 100.7233 -212540.3410 18069.6469 0.0000 0.0000 34491.3121 -155482.0556 298.5939 -189973.3677 -155386.4461 300.0742 -73.4735 -41.7283 563746.7436 6.9860 6.9274 PRESSURE: 9583000 -2.71927 108.379 -174.399 108.377 -211.993 278.459 -174.4 278.46 -251.652 GPRESSURE: 9583000 -24.3411 97.7847 -109.772 180.032 -134.93 286.712 -178.919 216.08 -196.873 PRESSAVG: 9583000 21.5409 5.95653 2.74373 5.95651 -22.1725 41.8947 2.74374 41.8947 -11.1385 GPRESSAVG: 9583000 21.6855 5.33842 2.68275 6.51516 -22.5913 41.8238 3.01853 42.0205 -10.897 TIMING: 9583000 CPU: 25195, 0.00259264/step Wall: 25195, 0.00259264/step, 0.300314 hours remaining, 211.992188 MB of memory in use. ENERGY: 9583000 617.8554 1879.2667 1860.1983 126.5865 -212304.5419 17893.1209 0.0000 0.0000 34688.7471 -155238.7669 300.3031 -189927.5140 -155142.8508 299.8580 -155.4548 -118.7148 562958.5293 -3.9234 -3.9343 PRESSURE: 9584000 268.054 -62.055 -45.8482 -62.056 69.274 20.4797 -45.848 20.4799 56.8448 GPRESSURE: 9584000 313.534 -45.3454 -66.5998 -93.4179 83.8274 17.4921 -56.4572 80.3402 105.094 PRESSAVG: 9584000 16.8662 -7.99282 -7.59434 -7.99282 18.9853 19.0427 -7.59434 19.0427 -28.2369 GPRESSAVG: 9584000 17.2652 -7.72432 -7.41748 -8.58673 19.0094 18.6422 -7.88533 19.3544 -28.6405 TIMING: 9584000 CPU: 25197.6, 0.0025876/step Wall: 25197.6, 0.0025876/step, 0.299012 hours remaining, 212.132812 MB of memory in use. ENERGY: 9584000 636.5821 1854.8598 1819.1891 100.7251 -212904.2839 18400.4156 0.0000 0.0000 34589.9686 -155502.5436 299.4480 -190092.5122 -155403.2445 299.7960 131.3908 167.4852 562492.1117 2.5382 2.5447 LDB: ============= START OF LOAD BALANCING ============== 25201.8 LDB: ============== END OF LOAD BALANCING =============== 25201.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25201.8 LDB: ============= START OF LOAD BALANCING ============== 25202 LDB: Largest compute 5809 load 0.027900 is 23.2% of average load 0.120414 LDB: Average compute 0.001358 is 1.1% of average load 0.120414 LDB: TIME 25202 LOAD: AVG 0.120414 MAX 0.165128 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 25202 LOAD: AVG 0.120414 MAX 0.165128 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 25202 LOAD: AVG 0.120414 MAX 0.165128 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25202 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25202 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9585000 WRITING COORDINATES TO RESTART FILE AT STEP 9585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9585000 -61.9806 60.8322 -103.326 60.8326 -159.451 -2.98115 -103.327 -2.98124 -185.899 GPRESSURE: 9585000 -31.3331 -25.8093 -116.161 78.5636 -86.8276 -0.532025 2.11336 -6.31545 -185.004 PRESSAVG: 9585000 -14.8039 -18.1595 0.731245 -18.1595 47.9829 2.69576 0.731253 2.69578 -18.0556 GPRESSAVG: 9585000 -14.8779 -18.2962 0.355303 -17.7717 48.0219 2.94538 0.933913 2.237 -17.8124 TIMING: 9585000 CPU: 25200.3, 0.00264301/step Wall: 25200.3, 0.00264301/step, 0.30468 hours remaining, 211.078125 MB of memory in use. ENERGY: 9585000 612.6959 1937.8782 1839.1366 92.8429 -212620.5210 17747.2768 0.0000 0.0000 34602.1916 -155788.4990 299.5538 -190390.6906 -155687.3927 299.8787 -135.7766 -101.0549 560940.5941 5.0411 5.1105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9585000 PRESSURE: 9586000 36.992 224.221 51.1136 224.22 94.118 10.4486 51.1133 10.4485 45.9023 GPRESSURE: 9586000 41.4855 130.618 75.6538 165.939 163.268 -61.3982 186.044 28.827 61.297 PRESSAVG: 9586000 -22.5082 18.675 -2.51493 18.675 29.5856 -8.64561 -2.51496 -8.64564 -14.5919 GPRESSAVG: 9586000 -22.6214 18.6877 -3.05625 18.8576 29.8106 -9.28038 -2.6724 -8.25066 -14.6112 TIMING: 9586000 CPU: 25202.9, 0.00259307/step Wall: 25202.9, 0.00259307/step, 0.298203 hours remaining, 211.324219 MB of memory in use. ENERGY: 9586000 654.9338 1928.3342 1854.8978 102.7680 -213177.2561 18489.2554 0.0000 0.0000 34629.2003 -155517.8666 299.7876 -190147.0669 -155420.9968 299.4593 59.0041 88.6834 562743.3502 -2.5049 -2.4740 PRESSURE: 9587000 191.888 36.2188 42.3777 36.2179 -26.741 16.0661 42.3784 16.0655 -65.7503 GPRESSURE: 9587000 264.01 4.38547 87.8477 80.2089 -46.6515 -40.2615 5.21421 43.9142 -37.0016 PRESSAVG: 9587000 -0.104924 4.01459 -25.1347 4.01458 -12.2006 11.2248 -25.1348 11.2248 28.2795 GPRESSAVG: 9587000 0.089306 3.99619 -24.8097 3.64854 -12.1276 11.5557 -25.3533 11.0676 28.3085 TIMING: 9587000 CPU: 25205.4, 0.00258983/step Wall: 25205.4, 0.00258983/step, 0.297111 hours remaining, 211.324219 MB of memory in use. ENERGY: 9587000 620.6946 1829.3010 1856.5891 111.0544 -212405.7587 18121.9938 0.0000 0.0000 34588.0435 -155278.0823 299.4313 -189866.1258 -155184.4097 300.4945 33.1321 60.1188 563651.0920 5.3247 5.4234 PRESSURE: 9588000 -140.349 56.4122 43.7656 56.4124 -359.405 -94.021 43.7663 -94.0206 -204.874 GPRESSURE: 9588000 -151.702 -2.00016 -78.778 83.2385 -318.2 -36.5832 115.156 -189.406 -135.015 PRESSAVG: 9588000 16.0919 -8.83597 -0.329493 -8.83597 -18.8481 -3.09627 -0.329523 -3.09625 -25.2126 GPRESSAVG: 9588000 15.9759 -8.24935 -0.507319 -8.70149 -18.8757 -3.12055 -0.219013 -3.33481 -25.201 TIMING: 9588000 CPU: 25208, 0.00259129/step Wall: 25208, 0.00259129/step, 0.296559 hours remaining, 211.324219 MB of memory in use. ENERGY: 9588000 693.5266 1835.1607 1872.4398 108.8807 -212965.4977 18071.3485 0.0000 0.0000 34694.8152 -155689.3262 300.3557 -190384.1414 -155601.8457 300.0501 -234.8761 -201.6390 563114.3952 -9.3230 -9.3670 LDB: ============= START OF LOAD BALANCING ============== 25212.2 LDB: ============== END OF LOAD BALANCING =============== 25212.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25212.2 LDB: ============= START OF LOAD BALANCING ============== 25212.4 LDB: Largest compute 5809 load 0.027129 is 22.5% of average load 0.120411 LDB: Average compute 0.001352 is 1.1% of average load 0.120411 LDB: TIME 25212.4 LOAD: AVG 0.120411 MAX 0.168442 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 25212.4 LOAD: AVG 0.120411 MAX 0.168442 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.477 MB LDB: TIME 25212.4 LOAD: AVG 0.120411 MAX 0.168442 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.477 MB LDB: ============== END OF LOAD BALANCING =============== 25212.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25212.4 PRESSURE: 9589000 -107.954 124.954 -23.1523 124.953 7.25098 176.234 -23.153 176.234 -319.591 GPRESSURE: 9589000 -66.3696 214.997 -90.0707 53.1632 75.9711 198.153 -20.2947 198.546 -319.964 PRESSAVG: 9589000 -38.6132 -30.4102 -4.91826 -30.4101 5.19857 -0.370571 -4.9182 -0.370625 10.5078 GPRESSAVG: 9589000 -38.8123 -30.4322 -4.85197 -30.6141 5.37315 -0.28219 -4.62716 -0.0567269 10.4416 TIMING: 9589000 CPU: 25210.6, 0.00260212/step Wall: 25210.6, 0.00260212/step, 0.297076 hours remaining, 211.402344 MB of memory in use. ENERGY: 9589000 634.9873 1864.5245 1871.3347 110.7233 -212341.0835 17916.8328 0.0000 0.0000 34443.3734 -155499.3076 298.1789 -189942.6809 -155399.7912 299.6486 -140.0980 -103.4542 564251.3335 -7.6356 -7.6659 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9590000 WRITING COORDINATES TO RESTART FILE AT STEP 9590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9590000 -237.757 -25.8992 -76.1235 -25.8999 132.156 -88.645 -76.1236 -88.6432 59.8875 GPRESSURE: 9590000 -237.202 23.2574 -146.797 -11.1059 163.483 -102.388 -57.0205 -139.745 118.988 PRESSAVG: 9590000 -5.97587 0.229482 -0.0113471 0.229514 -4.04433 15.1553 -0.0113176 15.1553 10.8035 GPRESSAVG: 9590000 -5.965 -0.25268 -0.240231 0.679229 -4.347 14.9923 -0.27733 14.8122 10.8722 TIMING: 9590000 CPU: 25213.2, 0.00259907/step Wall: 25213.2, 0.00259907/step, 0.296005 hours remaining, 211.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9590000 591.0907 1899.2240 1828.3967 102.7659 -212606.8631 17922.4437 0.0000 0.0000 34477.8059 -155785.1361 298.4770 -190262.9421 -155688.5969 298.9633 -15.2379 15.0897 562060.8140 0.2611 0.1867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9590000 PRESSURE: 9591000 -140.991 110.085 12.436 110.086 84.1866 129.416 12.4348 129.417 -101.199 GPRESSURE: 9591000 -113.307 42.1332 25.8264 89.0928 90.2434 175.547 -16.6886 111.268 -20.6677 PRESSAVG: 9591000 7.86169 7.55129 12.9773 7.55133 -3.03359 -16.3138 12.9773 -16.3138 -5.26488 GPRESSAVG: 9591000 7.76639 7.61025 13.1621 7.17455 -2.75941 -16.3585 13.2592 -16.0432 -5.34781 TIMING: 9591000 CPU: 25215.8, 0.00258318/step Wall: 25215.8, 0.00258318/step, 0.293478 hours remaining, 211.601562 MB of memory in use. ENERGY: 9591000 628.8292 1878.4306 1845.3033 106.5061 -212577.7007 18062.1064 0.0000 0.0000 34390.4723 -155666.0527 297.7210 -190056.5251 -155570.7539 299.2593 -52.6679 -14.5772 561552.0868 -0.1456 -0.1136 PRESSURE: 9592000 -96.4294 80.9034 107.868 80.9041 -32.293 238.881 107.868 238.879 -656.378 GPRESSURE: 9592000 -80.8657 170.985 -22.4356 37.2053 23.708 281.023 120.778 105.379 -620.871 PRESSAVG: 9592000 3.48364 -2.00953 2.64776 -2.00959 -15.9452 16.2452 2.64777 16.2452 -0.494848 GPRESSAVG: 9592000 3.45463 -1.27955 2.52742 -2.1738 -16.1245 16.1911 2.5415 16.1182 -0.257267 TIMING: 9592000 CPU: 25218.4, 0.00258328/step Wall: 25218.4, 0.00258328/step, 0.292771 hours remaining, 211.601562 MB of memory in use. ENERGY: 9592000 648.1532 1847.5701 1878.8535 98.1809 -212309.8046 17896.0237 0.0000 0.0000 34544.1812 -155396.8420 299.0516 -189941.0232 -155294.4658 299.4723 -261.7001 -226.0097 563305.7978 -4.3188 -4.3091 LDB: ============= START OF LOAD BALANCING ============== 25222.5 LDB: ============== END OF LOAD BALANCING =============== 25222.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25222.5 LDB: ============= START OF LOAD BALANCING ============== 25222.8 LDB: Largest compute 5809 load 0.027399 is 22.8% of average load 0.120257 LDB: Average compute 0.001354 is 1.1% of average load 0.120257 LDB: TIME 25222.8 LOAD: AVG 0.120257 MAX 0.166779 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.133 MB LDB: TIME 25222.8 LOAD: AVG 0.120257 MAX 0.166779 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: TIME 25222.8 LOAD: AVG 0.120257 MAX 0.166779 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25222.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25222.8 PRESSURE: 9593000 -233.487 7.95535 -7.74741 7.95585 -55.9738 -6.89145 -7.74792 -6.89006 -181.54 GPRESSURE: 9593000 -232.089 88.1348 16.375 60.0083 13.3882 25.3996 -41.2619 -77.9247 -149.914 PRESSAVG: 9593000 6.56106 0.39696 -13.2446 0.396949 25.4527 -29.9845 -13.2446 -29.9845 -20.998 GPRESSAVG: 9593000 6.82418 -0.159576 -13.0913 0.545784 25.5023 -30.0927 -13.3824 -30.1045 -21.2498 TIMING: 9593000 CPU: 25221, 0.00260607/step Wall: 25221, 0.00260607/step, 0.29463 hours remaining, 211.718750 MB of memory in use. ENERGY: 9593000 612.7793 1892.3876 1855.5241 105.8046 -212633.2831 17864.3799 0.0000 0.0000 34796.7172 -155505.6903 301.2379 -190302.4075 -155403.5063 300.1382 -157.0002 -122.8715 563142.8099 3.6719 3.6922 PRESSURE: 9594000 -173.499 111.765 8.51704 111.764 -189.139 127.966 8.51713 127.964 -344.948 GPRESSURE: 9594000 -208.638 79.8059 -83.8719 132.295 -162.77 137.072 41.7853 217.267 -245.694 PRESSAVG: 9594000 -20.2211 -11.346 -11.2686 -11.346 36.0184 0.488837 -11.2686 0.488814 -15.4898 GPRESSAVG: 9594000 -20.3413 -10.7839 -11.5851 -11.7213 35.758 0.625464 -11.1042 0.566199 -15.359 TIMING: 9594000 CPU: 25223.6, 0.00258843/step Wall: 25223.6, 0.00258843/step, 0.291918 hours remaining, 211.718750 MB of memory in use. ENERGY: 9594000 627.5204 1848.4323 1872.2939 107.2966 -212305.8058 17711.5425 0.0000 0.0000 34678.9241 -155459.7960 300.2181 -190138.7201 -155360.8919 300.1555 -235.8622 -205.7008 562525.0337 0.1025 0.0192 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9595000 WRITING COORDINATES TO RESTART FILE AT STEP 9595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9595000 -81.7011 94.4838 -169.68 94.4835 -73.7087 -9.86949 -169.68 -9.87071 28.7609 GPRESSURE: 9595000 -19.9433 143.527 -204.26 143.47 -33.1238 23.033 -184.706 -26.1225 15.5048 PRESSAVG: 9595000 4.25406 18.4966 4.30223 18.4966 12.3189 13.3532 4.30224 13.3532 -2.84221 GPRESSAVG: 9595000 4.21455 18.41 4.94791 19.1848 12.3494 12.9328 4.2838 13.6454 -2.75366 TIMING: 9595000 CPU: 25226.5, 0.0028846/step Wall: 25226.5, 0.0028846/step, 0.324517 hours remaining, 211.718750 MB of memory in use. ENERGY: 9595000 660.9147 1904.2457 1821.3658 110.4966 -212908.2400 18299.0812 0.0000 0.0000 34668.9409 -155443.1951 300.1317 -190112.1360 -155345.5371 299.5295 -42.2163 -12.5208 563488.5526 4.5769 4.6034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9595000 PRESSURE: 9596000 -137.452 129.576 112.803 129.576 -255.471 117.52 112.802 117.521 111.002 GPRESSURE: 9596000 -133.449 87.4485 45.3933 79.211 -184.776 95.1104 85.656 163.098 130.151 PRESSAVG: 9596000 3.75354 9.37226 31.935 9.37226 8.697 2.84205 31.935 2.842 -15.8722 GPRESSAVG: 9596000 3.71802 9.25165 32.2204 9.0561 8.49715 3.52939 31.19 2.48343 -15.4211 TIMING: 9596000 CPU: 25229.1, 0.00260203/step Wall: 25229.1, 0.00260203/step, 0.292005 hours remaining, 211.718750 MB of memory in use. ENERGY: 9596000 645.7766 1887.0926 1849.3803 118.7029 -212751.9234 18060.0398 0.0000 0.0000 34431.3102 -155759.6211 298.0745 -190190.9312 -155667.9527 299.6617 -93.9736 -62.6912 562584.0273 -1.1406 -1.0686 LDB: ============= START OF LOAD BALANCING ============== 25233.2 LDB: ============== END OF LOAD BALANCING =============== 25233.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25233.2 LDB: ============= START OF LOAD BALANCING ============== 25233.5 LDB: Largest compute 5808 load 0.027138 is 22.6% of average load 0.120306 LDB: Average compute 0.001357 is 1.1% of average load 0.120306 LDB: TIME 25233.5 LOAD: AVG 0.120306 MAX 0.166051 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.312 MB LDB: TIME 25233.5 LOAD: AVG 0.120306 MAX 0.166051 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: TIME 25233.5 LOAD: AVG 0.120306 MAX 0.166051 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25233.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25233.5 PRESSURE: 9597000 178.379 30.5308 40.4282 30.5316 290.859 44.0682 40.4274 44.068 -50.8747 GPRESSURE: 9597000 188.371 83.2032 -56.2317 68.0324 298.531 4.26169 -3.50613 114.298 31.5522 PRESSAVG: 9597000 -38.7983 17.9581 -7.01075 17.9581 20.0795 -11.8083 -7.01073 -11.8084 23.7436 GPRESSAVG: 9597000 -38.7576 17.8703 -7.01904 18.1044 20.2993 -12.114 -6.40155 -11.7142 23.3741 TIMING: 9597000 CPU: 25231.7, 0.00260785/step Wall: 25231.7, 0.00260785/step, 0.291934 hours remaining, 210.765625 MB of memory in use. ENERGY: 9597000 618.0179 1836.3795 1814.2413 105.1316 -213018.6164 18302.0361 0.0000 0.0000 34488.7578 -155854.0523 298.5718 -190342.8101 -155766.3244 299.0319 139.4545 172.8180 564057.4082 1.6749 1.6386 PRESSURE: 9598000 22.1197 -68.4737 -167.981 -68.4723 -14.7397 55.6813 -167.981 55.6821 -16.8595 GPRESSURE: 9598000 56.8375 -151.674 -101.414 17.0141 -24.7877 86.2382 -161.029 123.605 63.0495 PRESSAVG: 9598000 4.97779 10.3338 5.00514 10.3339 3.84569 -5.70681 5.00514 -5.70679 -9.57403 GPRESSAVG: 9598000 4.96528 10.4543 5.01218 10.2713 3.90091 -5.99965 4.4671 -5.40872 -9.65485 TIMING: 9598000 CPU: 25234.3, 0.0025929/step Wall: 25234.3, 0.0025929/step, 0.28954 hours remaining, 210.765625 MB of memory in use. ENERGY: 9598000 622.9948 1915.4384 1864.8689 106.2947 -213354.9646 18260.6072 0.0000 0.0000 34389.4370 -156195.3237 297.7120 -190584.7607 -156099.9087 298.4121 -3.1598 31.6998 562021.8154 -0.2502 -0.2629 PRESSURE: 9599000 -143.768 -77.2705 -45.374 -77.2701 98.2283 40.9676 -45.374 40.9669 235.137 GPRESSURE: 9599000 -186.889 -92.9333 -48.9131 -32.7955 180.072 -32.6551 -31.2192 116.788 312.014 PRESSAVG: 9599000 -3.33037 11.4004 13.6441 11.4004 24.4388 -10.9058 13.6441 -10.9057 -15.8927 GPRESSAVG: 9599000 -3.56323 11.3901 13.687 11.3358 24.5499 -11.0178 14.1032 -11.2836 -15.803 TIMING: 9599000 CPU: 25236.9, 0.00259172/step Wall: 25236.9, 0.00259172/step, 0.288689 hours remaining, 210.765625 MB of memory in use. ENERGY: 9599000 614.4533 1877.8513 1873.2086 120.5097 -212979.9288 18176.0082 0.0000 0.0000 34365.9569 -155951.9410 297.5087 -190317.8979 -155850.8487 298.0904 63.1993 101.7325 560908.7139 1.7386 1.7279 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9600000 WRITING COORDINATES TO RESTART FILE AT STEP 9600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9600000 -41.7771 0.869894 26.276 0.870447 102.342 -86.7425 26.2767 -86.7433 231.826 GPRESSURE: 9600000 -4.17197 13.871 32.6168 -26.596 121.252 -6.93314 18.1456 -113.414 285.633 PRESSAVG: 9600000 23.5372 -16.0499 -0.767627 -16.0499 17.5619 9.62223 -0.767623 9.62224 -30.6884 GPRESSAVG: 9600000 23.5649 -16.328 -0.561817 -16.0235 17.6026 9.68217 -1.34947 9.63649 -30.9644 TIMING: 9600000 CPU: 25239.5, 0.00263781/step Wall: 25239.5, 0.00263781/step, 0.29309 hours remaining, 210.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9600000 645.8410 1835.0618 1844.8255 104.6792 -213518.2887 18527.5779 0.0000 0.0000 34617.1293 -155943.1740 299.6831 -190560.3033 -155850.6425 298.6607 97.4638 134.2378 564282.8110 3.4702 3.4010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600000 LDB: ============= START OF LOAD BALANCING ============== 25243.7 LDB: ============== END OF LOAD BALANCING =============== 25243.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25243.7 LDB: ============= START OF LOAD BALANCING ============== 25243.9 LDB: Largest compute 5808 load 0.027107 is 22.5% of average load 0.120321 LDB: Average compute 0.001355 is 1.1% of average load 0.120321 LDB: TIME 25243.9 LOAD: AVG 0.120321 MAX 0.167833 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.82 MB LDB: TIME 25243.9 LOAD: AVG 0.120321 MAX 0.167833 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.961 MB LDB: TIME 25243.9 LOAD: AVG 0.120321 MAX 0.167833 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25243.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25243.9 PRESSURE: 9601000 -135.858 -49.9162 -13.38 -49.9159 -47.0015 1.67009 -13.3808 1.67119 136.005 GPRESSURE: 9601000 -65.4415 -10.7646 -60.51 -21.2129 -58.4778 28.5071 113.31 -5.34595 175.201 PRESSAVG: 9601000 -0.591772 16.6249 21.5598 16.6249 20.0033 10.1048 21.5598 10.1048 -12.9402 GPRESSAVG: 9601000 -0.355866 16.9689 21.2109 16.8763 19.6367 10.3023 22.185 9.71757 -12.6845 TIMING: 9601000 CPU: 25242.1, 0.00260563/step Wall: 25242.1, 0.00260563/step, 0.288791 hours remaining, 210.765625 MB of memory in use. ENERGY: 9601000 616.2394 1877.3595 1862.1718 106.9076 -212793.9453 18140.5071 0.0000 0.0000 34254.3361 -155936.4238 296.5424 -190190.7599 -155840.6049 298.6573 -15.6181 17.0940 561676.5356 2.1571 2.1988 PRESSURE: 9602000 -165.806 -111.004 -44.8033 -111.004 -40.7453 128.881 -44.804 128.882 -334.74 GPRESSURE: 9602000 -159.415 -52.1908 -59.6844 -60.8887 -22.8806 108.377 -16.7109 210.067 -268.065 PRESSAVG: 9602000 44.9161 -7.5411 17.0158 -7.54112 -37.0517 -9.51177 17.0157 -9.51175 -10.8028 GPRESSAVG: 9602000 44.626 -7.59751 17.3615 -7.7734 -36.454 -9.74343 16.6121 -9.40735 -11.1686 TIMING: 9602000 CPU: 25244.7, 0.0025938/step Wall: 25244.7, 0.0025938/step, 0.286758 hours remaining, 210.765625 MB of memory in use. ENERGY: 9602000 631.8521 1832.8207 1825.4753 97.3208 -212528.3988 17877.8457 0.0000 0.0000 34515.1633 -155747.9209 298.8004 -190263.0842 -155651.3834 298.2876 -180.4303 -150.1204 563996.4697 -0.9795 -0.9989 PRESSURE: 9603000 66.6596 111.17 -14.4444 111.17 -62.3225 -224.008 -14.4455 -224.007 128.363 GPRESSURE: 9603000 66.5878 28.5208 -27.3894 106.355 9.59236 -109.311 65.4396 -129.564 136.433 PRESSAVG: 9603000 11.2729 -43.5461 4.01334 -43.546 -0.745159 -3.05697 4.0133 -3.05696 2.66344 GPRESSAVG: 9603000 11.3679 -43.7709 3.64377 -43.508 -1.00505 -2.91169 3.86851 -2.71449 2.5116 TIMING: 9603000 CPU: 25247.3, 0.00258957/step Wall: 25247.3, 0.00258957/step, 0.285572 hours remaining, 210.765625 MB of memory in use. ENERGY: 9603000 658.2776 1868.4607 1821.4335 101.2256 -213122.9272 18295.0705 0.0000 0.0000 34471.2780 -155907.1814 298.4205 -190378.4594 -155810.5031 298.9002 44.2334 70.8711 561426.4127 4.3971 4.2915 PRESSURE: 9604000 -75.9207 32.9028 -56.9239 32.9037 33.9318 -176.605 -56.9248 -176.606 -69.8899 GPRESSURE: 9604000 -44.5182 41.3077 27.4297 4.12996 114.885 -125.042 -11.0387 -130.455 -76.9931 PRESSAVG: 9604000 22.5082 -10.5535 11.3744 -10.5535 -31.4681 1.7137 11.3745 1.71377 12.7471 GPRESSAVG: 9604000 22.5592 -9.99888 11.5361 -11.1005 -31.6288 1.94086 11.7349 1.67757 12.6543 TIMING: 9604000 CPU: 25249.9, 0.00258814/step Wall: 25249.9, 0.00258814/step, 0.284696 hours remaining, 210.765625 MB of memory in use. ENERGY: 9604000 616.7020 1877.5727 1861.3224 103.5567 -212804.7994 18006.8703 0.0000 0.0000 34596.0101 -155742.7651 299.5003 -190338.7753 -155652.8168 299.3934 -37.2929 -2.2089 563267.0091 1.2624 1.1949 LDB: ============= START OF LOAD BALANCING ============== 25254 LDB: ============== END OF LOAD BALANCING =============== 25254 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25254 LDB: ============= START OF LOAD BALANCING ============== 25254.3 LDB: Largest compute 5809 load 0.027750 is 23.1% of average load 0.120391 LDB: Average compute 0.001356 is 1.1% of average load 0.120391 LDB: TIME 25254.3 LOAD: AVG 0.120391 MAX 0.168066 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 25254.3 LOAD: AVG 0.120391 MAX 0.168066 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 25254.3 LOAD: AVG 0.120391 MAX 0.168066 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: ============== END OF LOAD BALANCING =============== 25254.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25254.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9605000 WRITING COORDINATES TO RESTART FILE AT STEP 9605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9605000 -94.7921 90.6633 -33.724 90.6626 -34.5935 29.644 -33.7242 29.6444 -35.0701 GPRESSURE: 9605000 -59.6552 71.1645 -110.028 60.8612 -17.8545 101.5 38.8045 -10.9498 28.3233 PRESSAVG: 9605000 3.20773 7.3496 31.5976 7.34955 -15.6493 41.0198 31.5975 41.0198 5.0225 GPRESSAVG: 9605000 3.2394 7.06869 31.5696 7.56961 -15.6336 40.6293 32.0821 40.8549 4.66188 TIMING: 9605000 CPU: 25252.5, 0.00261744/step Wall: 25252.5, 0.00261744/step, 0.287191 hours remaining, 210.964844 MB of memory in use. ENERGY: 9605000 641.3665 1866.2592 1862.9737 109.2266 -212691.9048 18026.5351 0.0000 0.0000 34770.7086 -155414.8351 301.0127 -190185.5436 -155309.8876 299.3905 -54.8186 -16.3955 563020.0160 -2.4730 -2.5774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9605000 PRESSURE: 9606000 32.2931 137.221 157.948 137.221 73.4072 -28.288 157.948 -28.2865 -181.312 GPRESSURE: 9606000 33.5037 166.173 228.885 67.6057 131.727 6.03342 169.978 -32.429 -139.013 PRESSAVG: 9606000 -24.2603 -41.4124 21.6428 -41.4124 12.223 14.8749 21.6428 14.8749 9.82575 GPRESSAVG: 9606000 -24.6818 -41.0759 21.4631 -41.1064 12.12 14.9822 21.2629 15.4804 10.2345 TIMING: 9606000 CPU: 25255.1, 0.00260203/step Wall: 25255.1, 0.00260203/step, 0.284778 hours remaining, 211.089844 MB of memory in use. ENERGY: 9606000 643.5327 1879.5854 1836.0492 97.9873 -212970.7969 18165.8165 0.0000 0.0000 34608.3527 -155739.4731 299.6072 -190347.8258 -155638.1929 299.4403 -25.2039 8.7392 562667.7738 -0.7372 -0.7758 PRESSURE: 9607000 -17.0178 -80.1901 -31.0352 -80.19 83.3966 31.7374 -31.0352 31.7376 165.036 GPRESSURE: 9607000 -13.7067 -70.4724 -75.0321 -122.966 99.9547 71.649 -9.58572 10.6091 233.599 PRESSAVG: 9607000 -9.15441 -1.65524 1.46685 -1.65526 -0.464857 -15.7268 1.46685 -15.7267 20.167 GPRESSAVG: 9607000 -9.05112 -1.52633 2.02436 -1.58705 -0.522359 -15.9262 1.38891 -16.302 19.9973 TIMING: 9607000 CPU: 25257.7, 0.00259076/step Wall: 25257.7, 0.00259076/step, 0.282824 hours remaining, 211.089844 MB of memory in use. ENERGY: 9607000 650.1701 1921.0693 1843.9396 95.8378 -212974.1433 18214.8622 0.0000 0.0000 34571.1054 -155677.1589 299.2847 -190248.2643 -155583.8383 299.2313 77.1383 106.6155 561412.6345 3.5159 3.4746 PRESSURE: 9608000 198.256 70.4057 -15.7627 70.4046 61.6287 81.768 -15.763 81.7682 -121.518 GPRESSURE: 9608000 190.594 -9.464 65.533 79.3529 52.6221 87.0963 -209.903 63.7153 -19.9563 PRESSAVG: 9608000 30.919 -31.4275 13.8884 -31.4275 -6.59677 -12.184 13.8884 -12.184 -32.5757 GPRESSAVG: 9608000 31.0494 -31.2777 13.8963 -31.8883 -6.7354 -11.7174 13.8921 -12.1571 -32.7013 TIMING: 9608000 CPU: 25260.3, 0.00258679/step Wall: 25260.3, 0.00258679/step, 0.281673 hours remaining, 211.089844 MB of memory in use. ENERGY: 9608000 644.2913 1881.0573 1865.9409 92.2191 -212883.3984 18170.8622 0.0000 0.0000 34692.3118 -155536.7157 300.3340 -190229.0275 -155440.9079 299.5646 46.1220 74.4200 562142.2900 -2.7511 -2.7958 LDB: ============= START OF LOAD BALANCING ============== 25264.4 LDB: ============== END OF LOAD BALANCING =============== 25264.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25264.4 LDB: ============= START OF LOAD BALANCING ============== 25264.7 LDB: Largest compute 5808 load 0.027458 is 22.8% of average load 0.120284 LDB: Average compute 0.001355 is 1.1% of average load 0.120284 LDB: TIME 25264.7 LOAD: AVG 0.120284 MAX 0.168331 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25264.7 LOAD: AVG 0.120284 MAX 0.168331 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 25264.7 LOAD: AVG 0.120284 MAX 0.168331 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25264.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25264.7 PRESSURE: 9609000 224.554 20.8795 70.2112 20.8792 -117.966 -13.8715 70.2106 -13.87 -78.0672 GPRESSURE: 9609000 268.465 -6.40715 88.188 20.8288 -85.0114 -52.7825 76.0435 -44.6421 -53.4268 PRESSAVG: 9609000 3.65441 -29.4125 -8.01067 -29.4125 4.79693 12.8776 -8.01066 12.8775 -16.7449 GPRESSAVG: 9609000 3.61922 -29.3351 -8.24238 -29.3508 4.99268 12.4662 -7.70787 13.0712 -16.9084 TIMING: 9609000 CPU: 25262.9, 0.00259916/step Wall: 25262.9, 0.00259916/step, 0.282298 hours remaining, 211.535156 MB of memory in use. ENERGY: 9609000 655.5466 1873.4422 1859.5542 112.1510 -212738.4804 17979.2918 0.0000 0.0000 34637.0197 -155621.4749 299.8553 -190258.4946 -155524.0476 299.4325 9.5070 43.3422 561215.5652 -2.7645 -2.7655 PRESSURE: 9610000 -386.865 49.6521 42.9929 49.6522 18.0341 46.3745 42.993 46.3733 -19.0614 GPRESSURE: 9610000 -337.731 -13.7942 21.3267 74.2583 25.8689 -0.318565 36.3742 38.8052 11.2568 PRESSAVG: 9610000 -11.7279 8.51798 2.63462 8.51795 12.4277 -18.8184 2.63457 -18.8184 0.844055 GPRESSAVG: 9610000 -11.6923 8.53609 2.83848 8.50402 12.7286 -18.8333 2.57934 -18.2285 0.615177 TIMING: 9610000 CPU: 25265.5, 0.00259485/step Wall: 25265.5, 0.00259485/step, 0.281109 hours remaining, 211.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9610000 654.7681 1874.0068 1829.4943 104.6953 -212630.0422 18026.6256 0.0000 0.0000 34494.4797 -155645.9725 298.6214 -190140.4522 -155548.0468 299.4585 -129.2973 -100.2019 563207.4714 0.5146 0.5505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9610000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9610000 WRITING COORDINATES TO RESTART FILE AT STEP 9610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9611000 -117.78 -22.9119 -81.1723 -22.9121 20.1405 186.324 -81.1727 186.323 -138.459 GPRESSURE: 9611000 -51.4385 -16.5409 -131.565 -29.5446 13.9817 170.036 -30.511 180.274 -101.022 PRESSAVG: 9611000 -31.5363 -7.01065 -27.3946 -7.01067 28.9358 3.89733 -27.3946 3.89729 15.5928 GPRESSAVG: 9611000 -31.6012 -7.02698 -27.8303 -6.83896 28.9952 3.83526 -27.2337 3.8607 15.8208 TIMING: 9611000 CPU: 25268.2, 0.00275646/step Wall: 25268.2, 0.00275646/step, 0.297851 hours remaining, 211.660156 MB of memory in use. ENERGY: 9611000 642.4311 1877.0352 1827.7520 102.8136 -213371.5755 18099.0611 0.0000 0.0000 34693.1231 -156129.3596 300.3410 -190822.4827 -156025.8952 298.4181 -78.6994 -46.1596 561124.0827 4.3308 4.4049 PRESSURE: 9612000 -8.33746 118.345 84.0368 118.345 -244.089 -101.932 84.0374 -101.932 -64.3077 GPRESSURE: 9612000 -4.17189 99.745 41.0685 167.562 -218.12 -2.12213 124.074 -170.125 -10.9307 PRESSAVG: 9612000 -5.10133 20.0577 14.1353 20.0577 4.55786 43.7918 14.1353 43.7918 9.20403 GPRESSAVG: 9612000 -5.02427 19.9931 14.4365 20.2417 4.676 43.8885 14.1748 43.8277 9.35168 TIMING: 9612000 CPU: 25270.8, 0.00258692/step Wall: 25270.8, 0.00258692/step, 0.278812 hours remaining, 211.660156 MB of memory in use. ENERGY: 9612000 660.0736 1855.2899 1824.4976 112.0231 -212455.7831 17902.5467 0.0000 0.0000 34308.1013 -155793.2509 297.0079 -190101.3522 -155703.2813 298.7831 -105.5780 -77.7410 562536.0298 2.8869 3.0011 LDB: ============= START OF LOAD BALANCING ============== 25275 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25275 LDB: =============== DONE WITH MIGRATION ================ 25275 LDB: ============= START OF LOAD BALANCING ============== 25275.2 LDB: Largest compute 5809 load 0.027290 is 22.7% of average load 0.120213 LDB: Average compute 0.001356 is 1.1% of average load 0.120213 LDB: TIME 25275.2 LOAD: AVG 0.120213 MAX 0.1671 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.203 MB LDB: TIME 25275.2 LOAD: AVG 0.120213 MAX 0.1671 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.406 MB LDB: TIME 25275.2 LOAD: AVG 0.120213 MAX 0.1671 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.406 MB LDB: ============== END OF LOAD BALANCING =============== 25275.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25275.2 PRESSURE: 9613000 -181.184 16.0762 13.9399 16.0756 122.342 108.827 13.9406 108.828 147.141 GPRESSURE: 9613000 -110.813 59.5906 84.2993 68.6616 185.797 162.684 -39.9329 147.03 110.368 PRESSAVG: 9613000 4.2787 -4.25238 31.6078 -4.25239 -25.6986 3.96776 31.6078 3.96782 30.4508 GPRESSAVG: 9613000 4.24739 -4.30847 31.6454 -4.20369 -25.7243 3.86348 31.4618 4.10195 30.2326 TIMING: 9613000 CPU: 25273.4, 0.00261237/step Wall: 25273.4, 0.00261237/step, 0.28083 hours remaining, 213.265625 MB of memory in use. ENERGY: 9613000 665.1984 1881.8786 1845.5415 102.9372 -213221.1359 18274.1670 0.0000 0.0000 34510.7085 -155940.7048 298.7619 -190451.4133 -155848.5467 298.6727 29.4328 61.7842 562698.7290 3.0103 2.9186 PRESSURE: 9614000 -38.412 -127.482 107.826 -127.481 -87.3514 -4.143 107.826 -4.14347 151.111 GPRESSURE: 9614000 -69.3387 -134.558 18.6722 -105.125 -12.8672 17.9272 137.317 -24.236 208.98 PRESSAVG: 9614000 -4.10198 -13.4938 -0.0424427 -13.4938 6.61273 3.94389 -0.0424379 3.9439 31.6257 GPRESSAVG: 9614000 -3.88847 -13.4339 -0.464487 -12.9746 6.46309 3.90896 0.163356 3.73815 31.8676 TIMING: 9614000 CPU: 25276, 0.00259391/step Wall: 25276, 0.00259391/step, 0.278124 hours remaining, 213.406250 MB of memory in use. ENERGY: 9614000 609.4152 1907.5375 1850.4691 107.1637 -213351.2606 18273.6104 0.0000 0.0000 34551.2297 -156051.8349 299.1127 -190603.0646 -155953.2568 298.1886 8.4492 42.2580 561027.8684 11.3788 11.4807 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9615000 WRITING COORDINATES TO RESTART FILE AT STEP 9615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9615000 -8.67364 -44.3766 127.081 -44.3762 285.031 123.952 127.081 123.952 26.3027 GPRESSURE: 9615000 6.20465 17.6946 114.712 -50.0979 319.306 176.563 91.4202 102.526 79.6828 PRESSAVG: 9615000 3.54487 -6.61862 -21.8393 -6.61867 -7.08715 20.4205 -21.8393 20.4205 2.27919 GPRESSAVG: 9615000 3.42511 -6.13244 -21.9456 -7.40587 -6.74232 20.7597 -21.8029 20.4102 2.10613 TIMING: 9615000 CPU: 25278.7, 0.00263827/step Wall: 25278.7, 0.00263827/step, 0.282148 hours remaining, 213.406250 MB of memory in use. ENERGY: 9615000 626.8428 1895.2459 1831.5283 101.5511 -213328.8343 18375.9696 0.0000 0.0000 34409.6062 -156088.0904 297.8866 -190497.6966 -155995.9711 298.3113 100.8868 135.0645 562024.0803 -0.4210 -0.4037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9615000 PRESSURE: 9616000 -97.3754 47.5644 -16.1937 47.5651 271.995 76.5851 -16.1938 76.5864 -253.579 GPRESSURE: 9616000 -98.4329 15.4982 25.5942 8.20178 339.516 113.679 -50.3242 42.7996 -227.056 PRESSAVG: 9616000 -28.8081 12.1303 -14.9558 12.1303 14.5529 -4.90742 -14.9559 -4.90742 16.8472 GPRESSAVG: 9616000 -28.6718 11.8337 -14.5336 12.6203 14.5355 -4.87042 -15.3504 -4.94531 16.9587 TIMING: 9616000 CPU: 25281.3, 0.00260256/step Wall: 25281.3, 0.00260256/step, 0.277607 hours remaining, 213.406250 MB of memory in use. ENERGY: 9616000 636.4923 1848.0926 1849.5314 99.8122 -212660.4054 18032.5000 0.0000 0.0000 34353.1120 -155840.8650 297.3975 -190193.9770 -155745.6816 298.1884 -26.3195 4.6757 561672.3845 0.8640 0.9408 LDB: ============= START OF LOAD BALANCING ============== 25285.4 LDB: ============== END OF LOAD BALANCING =============== 25285.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25285.4 LDB: ============= START OF LOAD BALANCING ============== 25285.7 LDB: Largest compute 5809 load 0.026910 is 22.4% of average load 0.120350 LDB: Average compute 0.001358 is 1.1% of average load 0.120350 LDB: TIME 25285.7 LOAD: AVG 0.12035 MAX 0.166301 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.441 MB LDB: TIME 25285.7 LOAD: AVG 0.12035 MAX 0.166301 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: TIME 25285.7 LOAD: AVG 0.12035 MAX 0.166301 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25285.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25285.7 PRESSURE: 9617000 -255.118 -30.2833 70.9446 -30.283 110.937 94.6246 70.9456 94.6263 -193.644 GPRESSURE: 9617000 -210.854 -101.999 105.203 -79.2395 108.198 70.7288 30.2478 8.96285 -127.636 PRESSAVG: 9617000 -21.317 -7.14976 36.8153 -7.14975 27.6925 23.79 36.8153 23.79 -21.5531 GPRESSAVG: 9617000 -21.2764 -7.54293 36.2518 -7.11299 27.8275 23.4843 36.9399 23.8631 -21.5747 TIMING: 9617000 CPU: 25283.9, 0.00261124/step Wall: 25283.9, 0.00261124/step, 0.277807 hours remaining, 210.183594 MB of memory in use. ENERGY: 9617000 651.9388 1855.8241 1861.8402 111.1271 -212853.1435 18144.2610 0.0000 0.0000 34460.9585 -155767.1938 298.3312 -190228.1523 -155667.7562 298.9955 -112.6080 -76.7643 562998.6690 -5.0592 -5.0078 PRESSURE: 9618000 -221.324 -31.6165 50.8357 -31.6158 -142.802 -107.391 50.8356 -107.391 -126.046 GPRESSURE: 9618000 -197.345 -49.4222 66.0892 23.1802 -89.4676 9.27278 23.5653 -96.2506 -106.872 PRESSAVG: 9618000 -51.0914 22.1703 -5.10084 22.1703 24.7135 15.2085 -5.10086 15.2085 26.753 GPRESSAVG: 9618000 -51.1686 22.4291 -4.64784 21.8837 24.8286 15.3855 -5.2164 15.2302 26.6238 TIMING: 9618000 CPU: 25286.5, 0.00259334/step Wall: 25286.5, 0.00259334/step, 0.275182 hours remaining, 210.386719 MB of memory in use. ENERGY: 9618000 632.4207 1883.8616 1856.2956 98.3472 -213323.0797 18186.9743 0.0000 0.0000 34485.9308 -156179.2495 298.5474 -190665.1802 -156083.0833 298.4556 -163.3908 -131.2283 563236.0452 0.1250 0.0946 PRESSURE: 9619000 131.065 6.59522 -123.962 6.59603 292.313 -18.0061 -123.962 -18.007 240.952 GPRESSURE: 9619000 153.28 -37.8024 -122.197 0.380139 340.35 -56.9791 -43.668 -33.0546 273.6 PRESSAVG: 9619000 -30.9275 -16.291 -2.88577 -16.291 30.5864 19.3378 -2.88575 19.3378 3.64797 GPRESSAVG: 9619000 -31.0582 -16.0975 -3.34499 -16.467 30.409 19.4285 -2.39998 19.3685 3.38196 TIMING: 9619000 CPU: 25289.1, 0.00259627/step Wall: 25289.1, 0.00259627/step, 0.274772 hours remaining, 210.386719 MB of memory in use. ENERGY: 9619000 623.8660 1871.6659 1872.9668 102.5650 -213337.3991 18307.6554 0.0000 0.0000 34409.5309 -156149.1491 297.8860 -190558.6800 -156054.6832 298.1427 221.4433 255.7434 560300.6937 1.1023 0.9109 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9620000 WRITING COORDINATES TO RESTART FILE AT STEP 9620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9620000 -151.267 -91.8129 109.629 -91.8127 -460.076 173.227 109.63 173.228 8.60504 GPRESSURE: 9620000 -160.907 -74.1373 155.634 -52.56 -402.926 123.522 63.3387 175.329 67.4862 PRESSAVG: 9620000 13.7582 -7.97947 9.28782 -7.97948 3.6192 -1.80387 9.28782 -1.80386 -16.1246 GPRESSAVG: 9620000 13.7144 -8.34232 9.7072 -7.62909 3.47527 -2.3185 8.56826 -2.08017 -16.069 TIMING: 9620000 CPU: 25291.7, 0.0026005/step Wall: 25291.7, 0.0026005/step, 0.274497 hours remaining, 210.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9620000 650.7565 1910.3722 1846.1654 111.3786 -212770.8023 17949.6381 0.0000 0.0000 34493.2890 -155809.2025 298.6111 -190302.4916 -155712.0302 298.7659 -200.9124 -165.4489 562632.6937 0.4176 0.3736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9620000 LDB: ============= START OF LOAD BALANCING ============== 25295.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25295.8 LDB: =============== DONE WITH MIGRATION ================ 25295.8 LDB: ============= START OF LOAD BALANCING ============== 25296.1 LDB: Largest compute 5809 load 0.027512 is 22.9% of average load 0.120332 LDB: Average compute 0.001356 is 1.1% of average load 0.120332 LDB: TIME 25296.1 LOAD: AVG 0.120332 MAX 0.164092 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.207 MB LDB: TIME 25296.1 LOAD: AVG 0.120332 MAX 0.164092 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: TIME 25296.1 LOAD: AVG 0.120332 MAX 0.164092 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25296.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25296.1 PRESSURE: 9621000 -247.649 -141.318 55.2909 -141.318 -422.294 47.3319 55.2915 47.3312 -261.583 GPRESSURE: 9621000 -231.568 -138.414 -16.934 -187.828 -391.328 145.039 157.928 71.6522 -201.42 PRESSAVG: 9621000 2.78286 -16.9907 20.837 -16.9906 -24.9635 13.2661 20.837 13.266 40.7489 GPRESSAVG: 9621000 3.13731 -16.9983 20.3637 -16.7493 -25.3169 13.2861 21.4904 14.097 40.9995 TIMING: 9621000 CPU: 25294.3, 0.00260821/step Wall: 25294.3, 0.00260821/step, 0.274587 hours remaining, 211.394531 MB of memory in use. ENERGY: 9621000 673.0023 1831.3988 1831.5399 95.5718 -212605.9247 17851.1439 0.0000 0.0000 34831.7855 -155491.4826 301.5414 -190323.2682 -155390.5742 299.6018 -310.5088 -274.7721 564529.2335 6.1894 6.2733 PRESSURE: 9622000 40.0358 161.736 -63.206 161.736 50.2285 -1.81416 -63.2063 -1.81574 -85.4779 GPRESSURE: 9622000 92.8958 141.56 29.342 196.727 98.639 -4.49494 -91.9326 17.603 -71.2826 PRESSAVG: 9622000 -0.785866 -26.1185 -8.90652 -26.1185 8.41254 18.0495 -8.90652 18.0494 1.97895 GPRESSAVG: 9622000 -1.23038 -26.0579 -9.04177 -26.4534 8.83041 18.9628 -9.18687 17.564 1.75102 TIMING: 9622000 CPU: 25296.9, 0.00260115/step Wall: 25296.9, 0.00260115/step, 0.273121 hours remaining, 211.394531 MB of memory in use. ENERGY: 9622000 644.6129 1889.4348 1837.8540 113.2936 -213093.2368 18248.9352 0.0000 0.0000 34574.4875 -155784.6188 299.3140 -190359.1063 -155687.5158 299.2311 1.5955 40.0841 561502.6021 3.2019 3.1170 PRESSURE: 9623000 -55.3719 -270.987 -121.818 -270.987 23.4834 71.1341 -121.818 71.1342 -200.258 GPRESSURE: 9623000 -49.9295 -261.777 -160.992 -279.375 107.615 150.728 -132.639 30.9878 -189.931 PRESSAVG: 9623000 20.1746 15.9011 7.33899 15.9011 7.12885 12.3379 7.33897 12.338 -22.3864 GPRESSAVG: 9623000 20.3589 15.4743 7.47314 16.1524 6.85027 11.8973 7.55718 12.4781 -22.5438 TIMING: 9623000 CPU: 25299.5, 0.00260467/step Wall: 25299.5, 0.00260467/step, 0.272767 hours remaining, 211.531250 MB of memory in use. ENERGY: 9623000 640.4657 1886.7175 1845.3427 111.9989 -212665.7680 17985.0812 0.0000 0.0000 34762.5894 -155433.5725 300.9424 -190196.1619 -155332.2574 300.4958 -77.3820 -44.0818 564395.3091 1.6390 1.5551 PRESSURE: 9624000 -125.122 58.1182 -87.9095 58.1192 117.313 -18.3765 -87.9098 -18.3753 174.791 GPRESSURE: 9624000 -91.8155 -23.8419 -22.9589 102.963 216.482 61.7718 -33.1136 -67.4663 125.55 PRESSAVG: 9624000 13.4671 -19.2693 -14.7948 -19.2693 38.4404 -23.8934 -14.7948 -23.8934 -40.4186 GPRESSAVG: 9624000 13.4447 -18.9769 -14.9654 -19.2322 38.1956 -23.9023 -15.0142 -24.0075 -40.0503 TIMING: 9624000 CPU: 25302.1, 0.00259433/step Wall: 25302.1, 0.00259433/step, 0.270963 hours remaining, 211.531250 MB of memory in use. ENERGY: 9624000 663.4718 1901.9156 1834.5058 102.8449 -212972.9178 18396.8989 0.0000 0.0000 34447.8994 -155625.3815 298.2181 -190073.2809 -155530.6811 299.8052 55.6606 83.4055 563150.5134 3.8296 3.8633 LDB: ============= START OF LOAD BALANCING ============== 25306.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25306.2 LDB: =============== DONE WITH MIGRATION ================ 25306.2 LDB: ============= START OF LOAD BALANCING ============== 25306.5 LDB: Largest compute 5808 load 0.026930 is 22.4% of average load 0.120294 LDB: Average compute 0.001354 is 1.1% of average load 0.120294 LDB: TIME 25306.5 LOAD: AVG 0.120294 MAX 0.169279 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.977 MB LDB: TIME 25306.5 LOAD: AVG 0.120294 MAX 0.169279 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.055 MB LDB: TIME 25306.5 LOAD: AVG 0.120294 MAX 0.169279 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.055 MB LDB: ============== END OF LOAD BALANCING =============== 25306.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25306.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9625000 WRITING COORDINATES TO RESTART FILE AT STEP 9625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9625000 43.9098 16.1721 101.436 16.1722 -96.5823 -112.503 101.437 -112.504 -77.1274 GPRESSURE: 9625000 44.1656 -50.308 62.7759 52.3239 -16.875 -109.389 144.717 -67.9567 -48.0577 PRESSAVG: 9625000 -6.22489 6.43724 -3.67296 6.43723 -3.3296 -41.4939 -3.67298 -41.4939 5.01417 GPRESSAVG: 9625000 -6.31194 6.45195 -3.70009 5.80849 -3.13102 -40.9738 -3.36888 -41.3958 5.00617 TIMING: 9625000 CPU: 25304.8, 0.00267036/step Wall: 25304.8, 0.00267036/step, 0.278162 hours remaining, 213.269531 MB of memory in use. ENERGY: 9625000 628.5776 1904.9057 1845.7146 112.0658 -213278.5236 18066.3907 0.0000 0.0000 34391.1098 -156329.7594 297.7265 -190720.8692 -156231.1153 298.6513 -43.2667 -6.9223 560187.1788 -1.5134 -1.4789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9625000 PRESSURE: 9626000 -24.5686 -79.635 -51.9437 -79.6351 185.253 -151.333 -51.9446 -151.332 39.5021 GPRESSURE: 9626000 39.4522 -92.5365 -18.3759 -111.751 174.62 -109.303 -163.578 -123.224 84.5657 PRESSAVG: 9626000 -4.02578 5.26731 -24.4337 5.26737 -0.27783 -18.7868 -24.4337 -18.7868 5.27413 GPRESSAVG: 9626000 -3.91918 5.3559 -24.0478 5.75815 -0.51655 -19.0143 -24.7467 -18.7729 5.34355 TIMING: 9626000 CPU: 25307.4, 0.00259977/step Wall: 25307.4, 0.00259977/step, 0.270087 hours remaining, 213.406250 MB of memory in use. ENERGY: 9626000 615.1561 1912.8000 1851.7708 112.7012 -213271.2499 18233.1951 0.0000 0.0000 34547.5901 -155998.0366 299.0811 -190545.6268 -155909.6091 297.7972 66.7287 99.5460 560577.3418 0.3235 0.3026 PRESSURE: 9627000 -197.682 147.92 -5.49834 147.92 -219.721 -96.3058 -5.49874 -96.3045 -41.2721 GPRESSURE: 9627000 -214.323 234.919 -43.5822 140.998 -115.242 -166.118 -27.2029 -69.0543 -34.0851 PRESSAVG: 9627000 -45.74 -42.6758 -3.64422 -42.6758 45.0148 -2.14174 -3.64419 -2.14175 -4.07116 GPRESSAVG: 9627000 -45.8554 -43.0538 -3.85478 -42.6818 45.2352 -2.17245 -3.4293 -2.18298 -4.23631 TIMING: 9627000 CPU: 25309.9, 0.00259558/step Wall: 25309.9, 0.00259558/step, 0.268931 hours remaining, 213.406250 MB of memory in use. ENERGY: 9627000 664.6592 1910.5439 1855.0044 113.8766 -212845.6024 18151.9756 0.0000 0.0000 34780.2208 -155369.3218 301.0950 -190149.5426 -155270.6685 299.2243 -152.8917 -121.2169 563133.1417 -1.5988 -1.6188 PRESSURE: 9628000 -253.45 18.3737 100.124 18.3735 -5.55168 10.7922 100.125 10.7918 3.87001 GPRESSURE: 9628000 -233.328 23.1299 105.311 -2.86985 86.6055 54.8339 117.078 13.4043 -9.91154 PRESSAVG: 9628000 30.5224 -3.33903 -4.4138 -3.33902 -32.4714 -41.6159 -4.4138 -41.6159 10.0278 GPRESSAVG: 9628000 30.6752 -3.31678 -4.44194 -3.391 -32.6501 -41.6232 -4.35496 -41.2705 10.0884 TIMING: 9628000 CPU: 25312.5, 0.00258836/step Wall: 25312.5, 0.00258836/step, 0.267463 hours remaining, 213.406250 MB of memory in use. ENERGY: 9628000 617.7379 1827.5223 1839.1565 110.4742 -212936.2963 18020.0326 0.0000 0.0000 34736.8166 -155784.5562 300.7193 -190521.3728 -155689.7421 299.6412 -85.0440 -52.2112 562790.1345 2.6930 2.7045 LDB: ============= START OF LOAD BALANCING ============== 25316.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25316.7 LDB: =============== DONE WITH MIGRATION ================ 25316.7 LDB: ============= START OF LOAD BALANCING ============== 25316.9 LDB: Largest compute 5809 load 0.027188 is 22.6% of average load 0.120289 LDB: Average compute 0.001353 is 1.1% of average load 0.120289 LDB: TIME 25316.9 LOAD: AVG 0.120289 MAX 0.165521 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.762 MB LDB: TIME 25316.9 LOAD: AVG 0.120289 MAX 0.165521 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.762 MB LDB: TIME 25316.9 LOAD: AVG 0.120289 MAX 0.165521 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.762 MB LDB: ============== END OF LOAD BALANCING =============== 25316.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25317 PRESSURE: 9629000 -170.498 5.18205 136.652 5.18202 -356.128 -24.136 136.652 -24.1375 -139.397 GPRESSURE: 9629000 -105.01 3.14986 169.826 19.5297 -352.505 -18.1095 122.133 -69.4325 -113.117 PRESSAVG: 9629000 25.3024 34.5444 5.37887 34.5444 -10.0262 22.0309 5.37888 22.0309 -28.1694 GPRESSAVG: 9629000 25.3468 34.431 5.80512 34.7456 -10.1248 22.3922 5.20315 21.8394 -28.0164 TIMING: 9629000 CPU: 25315.1, 0.00260486/step Wall: 25315.1, 0.00260486/step, 0.268445 hours remaining, 210.968750 MB of memory in use. ENERGY: 9629000 634.6759 1904.6647 1853.5757 110.4354 -212623.2211 17965.8757 0.0000 0.0000 34588.2508 -155565.7429 299.4331 -190153.9936 -155470.7510 298.9629 -222.0079 -190.2107 562598.2875 -4.2977 -4.2648 PRESSURE: 9630000 114.894 -20.3988 70.2253 -20.3999 -50.3503 56.4915 70.2247 56.4913 -104.505 GPRESSURE: 9630000 163.573 3.34855 56.5829 31.5755 -48.1594 75.7964 52.1737 3.20602 -41.0564 PRESSAVG: 9630000 6.56167 -13.0039 -11.204 -13.0039 -20.1625 -9.56588 -11.204 -9.56591 -7.74387 GPRESSAVG: 9630000 6.62675 -12.9411 -11.4639 -13.4316 -20.165 -9.93825 -10.7227 -9.43511 -7.41218 TIMING: 9630000 CPU: 25317.7, 0.00258512/step Wall: 25317.7, 0.00258512/step, 0.265693 hours remaining, 211.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9630000 660.8068 1883.5919 1809.3330 116.5643 -213260.2194 18209.1253 0.0000 0.0000 34643.8758 -155936.9223 299.9147 -190580.7981 -155841.0967 299.1368 -13.3203 24.7859 560792.3606 -7.1149 -6.9835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9630000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9630000 WRITING COORDINATES TO RESTART FILE AT STEP 9630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9631000 -2.60663 11.8196 93.1719 11.8188 146.696 183.515 93.1722 183.514 126.202 GPRESSURE: 9631000 42.2228 43.8765 112.971 51.9378 170.972 87.0415 55.1772 167.483 152.782 PRESSAVG: 9631000 39.0207 -2.84185 -12.1029 -2.84185 12.4916 -13.5959 -12.103 -13.5959 -29.8852 GPRESSAVG: 9631000 39.0878 -2.94973 -12.1766 -2.83842 12.7077 -13.7457 -12.3589 -13.841 -30.3976 TIMING: 9631000 CPU: 25320.3, 0.00261957/step Wall: 25320.3, 0.00261957/step, 0.268506 hours remaining, 211.171875 MB of memory in use. ENERGY: 9631000 625.7973 1860.1758 1836.5928 110.0494 -212882.3705 18151.4235 0.0000 0.0000 34437.8725 -155860.4593 298.1313 -190298.3318 -155763.9878 298.4248 90.0971 121.9924 561041.3750 7.2090 7.1327 PRESSURE: 9632000 96.7656 50.2526 -0.128402 50.2522 117.075 -46.1415 -0.128361 -46.1429 68.9157 GPRESSURE: 9632000 104.697 118.145 14.6322 59.7101 161.544 -24.8018 -35.3815 -42.4198 120.899 PRESSAVG: 9632000 25.7365 -0.567216 4.13095 -0.567187 -10.1873 7.19611 4.13094 7.19617 -8.54206 GPRESSAVG: 9632000 25.4883 -0.541731 3.94915 -0.139224 -10.1278 7.6575 4.0371 7.47922 -8.3192 TIMING: 9632000 CPU: 25322.9, 0.00259492/step Wall: 25322.9, 0.00259492/step, 0.265259 hours remaining, 211.171875 MB of memory in use. ENERGY: 9632000 642.8709 1836.5199 1843.7939 108.3509 -213205.2783 18464.6610 0.0000 0.0000 34609.2302 -155699.8514 299.6148 -190309.0816 -155598.5940 298.7498 94.2522 129.0467 563029.6741 2.3357 2.3471 LDB: ============= START OF LOAD BALANCING ============== 25327.1 LDB: ============== END OF LOAD BALANCING =============== 25327.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25327.1 LDB: ============= START OF LOAD BALANCING ============== 25327.3 LDB: Largest compute 5809 load 0.026397 is 21.9% of average load 0.120393 LDB: Average compute 0.001356 is 1.1% of average load 0.120393 LDB: TIME 25327.3 LOAD: AVG 0.120393 MAX 0.165849 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.789 MB LDB: TIME 25327.3 LOAD: AVG 0.120393 MAX 0.165849 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: TIME 25327.3 LOAD: AVG 0.120393 MAX 0.165849 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25327.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25327.4 PRESSURE: 9633000 -210.555 71.7592 173.844 71.7593 61.0615 96.4868 173.844 96.487 -116.986 GPRESSURE: 9633000 -190.969 26.9549 223.985 143.01 112.215 98.4436 77.9762 99.8995 -92.1257 PRESSAVG: 9633000 -0.846834 -0.17819 22.6079 -0.178149 13.7628 6.35114 22.6078 6.35114 3.78717 GPRESSAVG: 9633000 -0.614804 -0.206914 22.7111 -0.216659 13.6139 6.31608 22.555 5.79142 3.67947 TIMING: 9633000 CPU: 25325.6, 0.00260989/step Wall: 25325.6, 0.00260989/step, 0.266063 hours remaining, 212.359375 MB of memory in use. ENERGY: 9633000 626.2196 1872.6779 1847.4817 99.7530 -212942.2150 18087.2250 0.0000 0.0000 34537.4648 -155871.3930 298.9935 -190408.8578 -155777.3586 299.0621 -88.8264 -56.9600 563521.4671 5.5677 5.5595 PRESSURE: 9634000 -283.829 3.45168 -11.2062 3.45279 43.9171 127.139 -11.2061 127.139 -263.658 GPRESSURE: 9634000 -288.297 39.6469 -15.5562 -40.3886 81.0128 181.732 36.1677 87.8598 -185.199 PRESSAVG: 9634000 -29.8572 -11.3008 4.39311 -11.3008 21.3908 0.873964 4.39314 0.87391 -0.297903 GPRESSAVG: 9634000 -30.1419 -11.3157 4.35187 -11.7706 21.5553 0.562486 4.70159 0.960535 -0.246364 TIMING: 9634000 CPU: 25328.1, 0.00258427/step Wall: 25328.1, 0.00258427/step, 0.262734 hours remaining, 212.578125 MB of memory in use. ENERGY: 9634000 646.0292 1892.4549 1840.1845 103.6668 -212617.6251 17857.9352 0.0000 0.0000 34469.8841 -155807.4704 298.4084 -190277.3545 -155721.4209 298.3159 -167.8565 -130.8277 563411.9330 -2.9214 -2.9443 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9635000 WRITING COORDINATES TO RESTART FILE AT STEP 9635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9635000 -111.484 98.5014 246.665 98.5028 157.186 95.0152 246.665 95.0167 68.7199 GPRESSURE: 9635000 -78.763 167.672 172.064 45.0893 202.449 128.346 287.415 97.4265 92.6518 PRESSAVG: 9635000 -5.61223 7.68907 -12.2374 7.68906 -20.3146 29.099 -12.2374 29.099 40.2716 GPRESSAVG: 9635000 -5.57294 7.77702 -11.9928 7.76832 -20.5906 29.0441 -12.683 29.4698 40.249 TIMING: 9635000 CPU: 25330.7, 0.00259679/step Wall: 25330.7, 0.00259679/step, 0.263286 hours remaining, 212.578125 MB of memory in use. ENERGY: 9635000 642.1288 1829.6600 1849.9765 112.1113 -212917.7844 18071.5420 0.0000 0.0000 34409.3854 -156002.9803 297.8847 -190412.3657 -155912.4925 298.7178 38.1406 72.1127 560282.2326 4.7816 4.6952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9635000 PRESSURE: 9636000 223.17 87.8743 34.6194 87.8741 -197.848 62.9359 34.6189 62.9345 24.4776 GPRESSURE: 9636000 267.389 82.8076 48.3182 126.833 -188.436 42.9586 125.291 9.39747 71.4171 PRESSAVG: 9636000 -8.56053 -19.4205 29.3473 -19.4205 -16.4848 15.1761 29.3473 15.1761 16.1697 GPRESSAVG: 9636000 -8.60636 -19.3282 29.2758 -19.4307 -16.6157 15.0103 29.464 15.1356 16.2236 TIMING: 9636000 CPU: 25333.3, 0.00259233/step Wall: 25333.3, 0.00259233/step, 0.262113 hours remaining, 212.578125 MB of memory in use. ENERGY: 9636000 613.1090 1860.9042 1860.9755 106.7658 -212957.5776 18158.0529 0.0000 0.0000 34529.3415 -155828.4287 298.9232 -190357.7702 -155737.5566 298.5472 16.5998 50.1233 562437.5541 -2.9585 -2.9995 LDB: ============= START OF LOAD BALANCING ============== 25337.5 LDB: ============== END OF LOAD BALANCING =============== 25337.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25337.5 LDB: ============= START OF LOAD BALANCING ============== 25337.7 LDB: Largest compute 5808 load 0.027373 is 22.7% of average load 0.120351 LDB: Average compute 0.001363 is 1.1% of average load 0.120351 LDB: TIME 25337.7 LOAD: AVG 0.120351 MAX 0.165702 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 25337.7 LOAD: AVG 0.120351 MAX 0.165702 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 25337.7 LOAD: AVG 0.120351 MAX 0.165702 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25337.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25337.7 PRESSURE: 9637000 86.788 48.0316 -37.6098 48.0308 -117.137 -71.0421 -37.6104 -71.0428 126.178 GPRESSURE: 9637000 95.1071 53.8531 -65.6637 79.6478 -80.7733 -105.781 -36.0721 -75.9702 175.182 PRESSAVG: 9637000 23.789 -16.4226 17.6834 -16.4226 21.4216 -30.2588 17.6834 -30.2589 -27.801 GPRESSAVG: 9637000 23.6231 -16.733 17.1887 -16.0695 21.5916 -29.7215 17.804 -30.9441 -28.0584 TIMING: 9637000 CPU: 25335.9, 0.00259956/step Wall: 25335.9, 0.00259956/step, 0.262123 hours remaining, 211.789062 MB of memory in use. ENERGY: 9637000 646.9798 1885.7469 1820.1839 98.8089 -213083.6458 18195.4881 0.0000 0.0000 34664.1231 -155772.3150 300.0900 -190436.4381 -155673.2693 299.2724 31.9432 63.1719 561847.1183 5.8032 5.7188 PRESSURE: 9638000 280.209 -60.753 69.4021 -60.751 -41.5623 -99.0014 69.4009 -99.0033 12.2091 GPRESSURE: 9638000 324.954 -61.8658 17.2032 -96.4389 -27.3922 -149.244 55.8212 -99.2002 45.0537 PRESSAVG: 9638000 -8.17412 16.193 -9.70635 16.193 7.94504 -6.76158 -9.70641 -6.76162 9.98483 GPRESSAVG: 9638000 -7.86828 16.6163 -9.15796 15.8025 7.85027 -6.90068 -9.78045 -6.17835 9.62895 TIMING: 9638000 CPU: 25338.5, 0.0025864/step Wall: 25338.5, 0.0025864/step, 0.260077 hours remaining, 212.312500 MB of memory in use. ENERGY: 9638000 660.8409 1881.3838 1841.8239 114.0772 -212944.5900 18248.9601 0.0000 0.0000 34634.3801 -155563.1240 299.8325 -190197.5041 -155466.2681 298.9928 83.6187 114.2052 561166.1636 3.2519 3.2036 PRESSURE: 9639000 -156.161 146.727 -32.0678 146.727 183.029 41.6503 -32.0674 41.6498 173.256 GPRESSURE: 9639000 -103.522 152.049 -101.28 119.723 161.595 40.5103 -28.1489 49.3073 245.591 PRESSAVG: 9639000 -2.89628 -5.08061 -8.78542 -5.08064 30.1107 -7.68435 -8.78547 -7.68436 -23.7358 GPRESSAVG: 9639000 -3.25104 -5.22055 -9.25792 -4.82697 30.4671 -7.76825 -8.6371 -7.85735 -23.9261 TIMING: 9639000 CPU: 25341.1, 0.00259743/step Wall: 25341.1, 0.00259743/step, 0.260465 hours remaining, 212.312500 MB of memory in use. ENERGY: 9639000 620.8855 1906.1785 1874.4785 107.4096 -212781.9693 18224.2831 0.0000 0.0000 34482.3131 -155566.4210 298.5160 -190048.7341 -155466.6099 300.2282 66.7079 101.2216 561601.5436 1.1595 1.0966 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9640000 WRITING COORDINATES TO RESTART FILE AT STEP 9640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9640000 -262.261 -130.631 -117.944 -130.631 -325.388 81.353 -117.944 81.3514 -0.725955 GPRESSURE: 9640000 -224.624 -100.695 -158.43 -78.7243 -300.488 62.3818 -39.8802 93.256 20.5177 PRESSAVG: 9640000 23.4053 -6.94445 -6.92443 -6.94444 -10.9762 -10.1386 -6.92443 -10.1386 -19.6791 GPRESSAVG: 9640000 23.5609 -6.99934 -7.29424 -7.00121 -11.4318 -10.1522 -7.04154 -9.8036 -19.6669 TIMING: 9640000 CPU: 25343.9, 0.00282738/step Wall: 25343.9, 0.00282738/step, 0.282738 hours remaining, 212.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9640000 628.7907 1885.5071 1840.5083 121.8662 -212617.5880 17720.2400 0.0000 0.0000 34422.7172 -155997.9585 298.0001 -190420.6757 -155903.6280 299.0553 -196.1251 -168.1982 562717.3023 -2.4166 -2.5126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9640000 LDB: ============= START OF LOAD BALANCING ============== 25348.1 LDB: ============== END OF LOAD BALANCING =============== 25348.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25348.1 LDB: ============= START OF LOAD BALANCING ============== 25348.3 LDB: Largest compute 5808 load 0.026368 is 21.9% of average load 0.120329 LDB: Average compute 0.001364 is 1.1% of average load 0.120329 LDB: TIME 25348.3 LOAD: AVG 0.120329 MAX 0.166804 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25348.3 LOAD: AVG 0.120329 MAX 0.166804 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 25348.3 LOAD: AVG 0.120329 MAX 0.166804 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 25348.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25348.4 PRESSURE: 9641000 67.8036 113.028 -21.1868 113.028 -149.73 -126.074 -21.1877 -126.075 -52.6792 GPRESSURE: 9641000 48.6524 58.8302 -8.68161 179.547 -44.0304 -102.729 -70.774 -196.443 -28.2628 PRESSAVG: 9641000 -14.1147 30.9775 19.1049 30.9775 7.05164 -11.1509 19.1049 -11.1509 -3.11399 GPRESSAVG: 9641000 -14.0515 30.7872 19.5747 31.4147 7.02196 -11.1801 18.8277 -10.9259 -3.05769 TIMING: 9641000 CPU: 25346.5, 0.00261038/step Wall: 25346.5, 0.00261038/step, 0.260313 hours remaining, 211.480469 MB of memory in use. ENERGY: 9641000 613.6512 1884.2247 1816.9533 106.2315 -213300.6278 18190.0588 0.0000 0.0000 34418.8311 -156270.6772 297.9665 -190689.5083 -156175.9628 297.9136 -44.8685 -7.8803 562480.8782 -3.3924 -3.3624 PRESSURE: 9642000 -150.845 -46.9074 -152.95 -46.9054 -68.3423 -102.704 -152.95 -102.704 -325.013 GPRESSURE: 9642000 -134.127 -98.3628 -147.234 -55.0934 -20.606 -60.5131 -152.532 -120.144 -285.933 PRESSAVG: 9642000 -31.7506 15.9625 -21.9667 15.9625 22.7926 3.59353 -21.9667 3.59352 -1.44997 GPRESSAVG: 9642000 -31.8565 16.461 -21.8218 15.4555 22.6845 3.98627 -21.958 3.93533 -1.3576 TIMING: 9642000 CPU: 25349.1, 0.00259061/step Wall: 25349.1, 0.00259061/step, 0.257621 hours remaining, 211.683594 MB of memory in use. ENERGY: 9642000 645.1478 1935.4958 1840.0192 108.6696 -212965.2764 17962.6816 0.0000 0.0000 34588.9907 -155884.2717 299.4396 -190473.2624 -155788.0834 299.0930 -181.4001 -146.8884 564251.7053 -3.4693 -3.5099 PRESSURE: 9643000 271.992 1.3634 12.3152 1.3641 26.8972 -102.728 12.3161 -102.73 110.786 GPRESSURE: 9643000 321.378 140.092 -95.6244 -26.8348 36.6462 -69.017 130.14 -105.677 156.46 PRESSAVG: 9643000 -28.2049 13.5818 -8.34155 13.5818 14.6864 8.89593 -8.3416 8.89591 -7.05426 GPRESSAVG: 9643000 -28.0545 13.7204 -8.58668 13.6334 14.4242 9.46033 -8.16897 8.45365 -7.0483 TIMING: 9643000 CPU: 25351.7, 0.00259063/step Wall: 25351.7, 0.00259063/step, 0.256904 hours remaining, 211.683594 MB of memory in use. ENERGY: 9643000 676.0434 1906.9065 1869.3660 108.3389 -213109.6224 18422.5428 0.0000 0.0000 34380.3296 -155746.0952 297.6332 -190126.4248 -155658.0096 298.8321 136.5584 171.4949 561139.4473 -6.8576 -6.8929 PRESSURE: 9644000 201.594 -14.7597 -54.9113 -14.7591 -35.6837 -211.691 -54.9118 -211.69 311.806 GPRESSURE: 9644000 291.853 -14.1728 -58.5177 -48.4084 -22.4025 -177.031 -62.1013 -247.997 307.894 PRESSAVG: 9644000 -5.67659 -0.166852 -16.6383 -0.166859 38.9949 1.1462 -16.6383 1.14618 -2.63315 GPRESSAVG: 9644000 -5.48485 -0.491474 -16.4744 -0.347032 39.1737 0.519218 -16.4499 1.33111 -2.75434 TIMING: 9644000 CPU: 25354.3, 0.00258812/step Wall: 25354.3, 0.00258812/step, 0.255936 hours remaining, 211.683594 MB of memory in use. ENERGY: 9644000 641.4627 1992.6345 1862.1341 111.4775 -213324.0503 18398.5858 0.0000 0.0000 34487.3168 -155830.4389 298.5594 -190317.7557 -155738.2261 299.2879 159.2389 192.4480 561356.8310 10.2284 10.3115 LDB: ============= START OF LOAD BALANCING ============== 25358.5 LDB: ============== END OF LOAD BALANCING =============== 25358.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25358.5 LDB: ============= START OF LOAD BALANCING ============== 25358.7 LDB: Largest compute 5808 load 0.027755 is 23.1% of average load 0.120331 LDB: Average compute 0.001364 is 1.1% of average load 0.120331 LDB: TIME 25358.7 LOAD: AVG 0.120331 MAX 0.165218 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25358.7 LOAD: AVG 0.120331 MAX 0.165218 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 25358.7 LOAD: AVG 0.120331 MAX 0.165218 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25358.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25358.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9645000 WRITING COORDINATES TO RESTART FILE AT STEP 9645000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9645000 -21.6088 61.5791 -91.9604 61.5778 -74.8337 70.7919 -91.9605 70.7921 -314.327 GPRESSURE: 9645000 -9.97131 140.658 -96.4523 -7.62923 -5.87384 -45.1913 -30.569 125.04 -290.118 PRESSAVG: 9645000 -2.27547 -8.45251 -8.31823 -8.4525 -32.2564 -9.02215 -8.31827 -9.02212 30.6097 GPRESSAVG: 9645000 -2.66621 -8.0325 -8.53734 -8.34458 -32.0964 -8.88054 -8.44564 -9.0159 30.9639 TIMING: 9645000 CPU: 25358.5, 0.00420748/step Wall: 25358.5, 0.00420748/step, 0.414904 hours remaining, 212.304688 MB of memory in use. ENERGY: 9645000 621.1376 1884.4345 1845.8114 111.2165 -212848.7327 17943.9349 0.0000 0.0000 34798.9542 -155643.2436 301.2572 -190442.1978 -155545.9931 299.2667 -136.9232 -101.9876 561653.6939 -1.3074 -1.2662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9645000 WRITING VELOCITIES TO RESTART FILE AT STEP 9645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9646000 -241.955 -34.7023 -58.5425 -34.7023 125.364 117.492 -58.5417 117.491 -145.493 GPRESSURE: 9646000 -164.262 -36.7764 -91.3098 29.7922 117.318 151.059 -83.9585 134.216 -118.189 PRESSAVG: 9646000 0.745213 -33.0173 16.7838 -33.0173 48.6918 -11.4096 16.7839 -11.4096 -49.5282 GPRESSAVG: 9646000 0.964869 -33.5448 16.589 -32.9716 48.758 -11.3507 16.8813 -11.3241 -49.7651 TIMING: 9646000 CPU: 25361.1, 0.00261121/step Wall: 25361.1, 0.00261121/step, 0.256769 hours remaining, 212.558594 MB of memory in use. ENERGY: 9646000 650.3133 1876.9601 1823.3735 106.4961 -212259.1437 17948.9199 0.0000 0.0000 34406.5751 -155446.5058 297.8604 -189853.0808 -155352.2885 300.1583 -87.3611 -55.0444 562353.2604 -0.0304 -0.0141 PRESSURE: 9647000 9.09244 -121.173 -51.3297 -121.173 88.0212 57.2543 -51.3308 57.2533 62.2533 GPRESSURE: 9647000 34.8096 -72.7401 -52.5505 -129.24 153.807 60.6068 -17.0625 8.56376 68.524 PRESSAVG: 9647000 -33.198 -4.6184 17.2673 -4.61841 23.5422 6.85633 17.2672 6.85636 8.63931 GPRESSAVG: 9647000 -33.0126 -4.10343 17.5922 -4.61556 23.5487 6.36495 17.2499 6.97741 8.77087 TIMING: 9647000 CPU: 25363.7, 0.00259776/step Wall: 25363.7, 0.00259776/step, 0.254725 hours remaining, 212.574219 MB of memory in use. ENERGY: 9647000 659.9143 1871.7267 1835.0877 116.9912 -212990.2582 18352.3839 0.0000 0.0000 34660.8548 -155493.2997 300.0617 -190154.1544 -155399.8630 299.8143 53.1223 85.7135 562902.5532 -0.3388 -0.2310 PRESSURE: 9648000 -46.9147 -1.14263 6.80817 -1.14284 107.2 -49.2087 6.80735 -49.2087 -191.974 GPRESSURE: 9648000 -33.8044 43.6428 2.3964 4.44315 179.343 -51.7057 -33.6589 -68.1976 -171.287 PRESSAVG: 9648000 -12.6698 -24.2177 9.70175 -24.2178 10.8351 12.8975 9.70172 12.8975 9.34354 GPRESSAVG: 9648000 -12.7204 -24.5456 9.69087 -24.1936 10.8683 13.5611 9.31151 12.5763 9.62217 TIMING: 9648000 CPU: 25366.3, 0.0025956/step Wall: 25366.3, 0.0025956/step, 0.253792 hours remaining, 212.574219 MB of memory in use. ENERGY: 9648000 630.8097 1912.8341 1837.7558 116.3503 -212461.1027 17925.6856 0.0000 0.0000 34340.9657 -155696.7016 297.2924 -190037.6673 -155595.6893 299.5144 -43.8962 -8.5829 562823.6840 2.5029 2.5900 LDB: ============= START OF LOAD BALANCING ============== 25370.5 LDB: ============== END OF LOAD BALANCING =============== 25370.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25370.5 LDB: ============= START OF LOAD BALANCING ============== 25370.7 LDB: Largest compute 5797 load 0.026064 is 21.7% of average load 0.120315 LDB: Average compute 0.001359 is 1.1% of average load 0.120315 LDB: TIME 25370.7 LOAD: AVG 0.120315 MAX 0.166042 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 214.684 MB LDB: TIME 25370.7 LOAD: AVG 0.120315 MAX 0.166042 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.703 MB LDB: TIME 25370.7 LOAD: AVG 0.120315 MAX 0.166042 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 214.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25370.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25370.7 PRESSURE: 9649000 -338.315 139.433 -49.137 139.433 40.7894 145.897 -49.1366 145.898 -122.771 GPRESSURE: 9649000 -306.279 133.561 -45.5864 134.425 68.5072 66.5515 -123.689 88.2215 -77.798 PRESSAVG: 9649000 2.86901 10.0467 3.21769 10.0466 4.5955 -15.0607 3.21771 -15.0607 -3.02048 GPRESSAVG: 9649000 3.03795 10.4368 3.26197 9.70308 4.49941 -15.4377 3.15693 -15.0386 -3.31285 TIMING: 9649000 CPU: 25368.9, 0.00261174/step Wall: 25368.9, 0.00261174/step, 0.254644 hours remaining, 212.238281 MB of memory in use. ENERGY: 9649000 710.2354 1901.0361 1841.7354 103.4718 -213241.4152 18214.2211 0.0000 0.0000 34675.5945 -155795.1209 300.1893 -190470.7154 -155696.7230 299.7414 -140.0987 -105.1900 562503.2148 1.4813 1.4082 PRESSURE: 9650000 -103.93 -9.34647 -5.46328 -9.34534 -225.344 81.0483 -5.46365 81.0498 -122.607 GPRESSURE: 9650000 -93.5292 -54.711 52.2007 -7.66275 -161.312 47.0671 -13.3699 36.3673 -105.55 PRESSAVG: 9650000 -4.54854 6.32378 -2.02368 6.32379 3.54291 27.6671 -2.02372 27.6671 -4.96297 GPRESSAVG: 9650000 -4.78897 6.49567 -2.23828 6.67076 3.73778 27.804 -2.38819 27.6727 -5.12215 TIMING: 9650000 CPU: 25371.5, 0.00259259/step Wall: 25371.5, 0.00259259/step, 0.252058 hours remaining, 212.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9650000 663.8246 1912.3516 1852.8512 94.9202 -212772.4324 17937.5956 0.0000 0.0000 34407.5505 -155903.3388 297.8688 -190310.8893 -155804.6950 298.6975 -150.6268 -120.1305 561726.6710 -1.9895 -2.0578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9650000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9650000 WRITING COORDINATES TO RESTART FILE AT STEP 9650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9651000 219.282 -47.631 54.9307 -47.6309 120.428 -87.2135 54.9311 -87.2152 -21.7322 GPRESSURE: 9651000 281.738 -0.426728 66.5126 -122.044 165.16 -77.7574 28.1174 -122.612 -32.1342 PRESSAVG: 9651000 11.0639 31.6453 -10.8975 31.6453 8.789 15.8627 -10.8975 15.8627 -24.7296 GPRESSAVG: 9651000 10.796 31.4344 -11.2232 31.4621 8.70115 16.0406 -10.3506 15.5758 -24.5661 TIMING: 9651000 CPU: 25374.1, 0.00261582/step Wall: 25374.1, 0.00261582/step, 0.253589 hours remaining, 212.441406 MB of memory in use. ENERGY: 9651000 651.1677 1898.7188 1825.1737 110.7871 -213033.4620 18280.7156 0.0000 0.0000 34510.8172 -155756.0819 298.7628 -190266.8991 -155663.3902 298.7324 105.9929 138.2545 560368.0547 -1.6256 -1.6897 PRESSURE: 9652000 -11.7539 36.3508 -49.2917 36.3513 13.7526 39.8435 -49.2919 39.8437 -216.025 GPRESSURE: 9652000 -6.41178 149.682 -25.9657 41.9082 101.203 -27.4067 -32.0791 43.8443 -207.144 PRESSAVG: 9652000 4.82679 -31.6741 -8.74157 -31.6741 15.9448 -5.71416 -8.74155 -5.71416 -19.7693 GPRESSAVG: 9652000 4.89367 -31.1219 -8.28529 -32.0303 15.679 -5.75231 -9.11622 -5.52897 -19.5043 TIMING: 9652000 CPU: 25376.8, 0.00261283/step Wall: 25376.8, 0.00261283/step, 0.252574 hours remaining, 212.441406 MB of memory in use. ENERGY: 9652000 629.3534 1864.6146 1838.6775 105.4751 -212821.0031 18159.6606 0.0000 0.0000 34493.1324 -155730.0896 298.6097 -190223.2219 -155635.3730 298.8857 -71.3422 -37.4508 562814.9721 0.3341 0.3561 LDB: ============= START OF LOAD BALANCING ============== 25380.9 LDB: ============== END OF LOAD BALANCING =============== 25380.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25380.9 LDB: ============= START OF LOAD BALANCING ============== 25381.2 LDB: Largest compute 5808 load 0.027254 is 22.6% of average load 0.120452 LDB: Average compute 0.001358 is 1.1% of average load 0.120452 LDB: TIME 25381.2 LOAD: AVG 0.120452 MAX 0.163396 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25381.2 LOAD: AVG 0.120452 MAX 0.163396 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 25381.2 LOAD: AVG 0.120452 MAX 0.163396 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25381.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25381.2 PRESSURE: 9653000 147.235 135.138 91.9631 135.138 -15.2494 41.6531 91.9644 41.6535 -162.427 GPRESSURE: 9653000 197.834 150.483 -2.14694 121.435 64.2905 16.0241 78.5111 -6.38575 -185.79 PRESSAVG: 9653000 21.6208 20.2107 0.0529614 20.2107 -6.64053 13.364 0.0529584 13.364 17.3247 GPRESSAVG: 9653000 21.5883 20.0981 -0.256936 20.7726 -6.35109 13.4048 0.405914 12.9949 17.098 TIMING: 9653000 CPU: 25379.4, 0.00261365/step Wall: 25379.4, 0.00261365/step, 0.251927 hours remaining, 209.742188 MB of memory in use. ENERGY: 9653000 631.8576 1902.1524 1851.9398 115.2805 -213050.0787 18222.6815 0.0000 0.0000 34630.0050 -155696.1620 299.7946 -190326.1669 -155598.2092 299.6569 -10.1471 25.4448 562294.9100 10.7683 10.7784 PRESSURE: 9654000 -15.4479 29.0916 52.2003 29.0914 -63.7408 -230.537 52.2008 -230.537 8.13114 GPRESSURE: 9654000 44.8922 62.4208 29.2075 57.6935 -42.2147 -140.006 16.1399 -191.575 28.3012 PRESSAVG: 9654000 26.1006 -27.4669 10.9092 -27.4669 -17.3758 2.75081 10.9092 2.75079 4.534 GPRESSAVG: 9654000 26.3369 -27.2323 11.1981 -27.8473 -17.5655 3.03079 10.6269 3.29695 4.45205 TIMING: 9654000 CPU: 25382, 0.00260075/step Wall: 25382, 0.00260075/step, 0.249961 hours remaining, 209.742188 MB of memory in use. ENERGY: 9654000 660.5978 1901.8444 1844.0680 112.6448 -212498.1798 18077.4169 0.0000 0.0000 34778.1118 -155123.4959 301.0768 -189901.6078 -155027.9307 300.2078 -23.6859 10.3263 562690.9064 4.4196 4.4078 PRESSURE: 9655000 -295.171 -4.42307 189.784 -4.42194 -162.16 -48.7512 189.783 -48.7509 114.766 GPRESSURE: 9655000 -234.336 -14.1537 240.307 -33.8204 -184.926 -81.5872 154.514 65.4249 190.048 PRESSAVG: 9655000 -5.71692 3.55828 -27.414 3.55824 -19.2567 11.523 -27.414 11.523 5.28773 GPRESSAVG: 9655000 -5.78759 3.5258 -27.3935 3.54245 -19.0452 11.3751 -27.2953 11.5491 5.20109 TIMING: 9655000 CPU: 25384.6, 0.00261092/step Wall: 25384.6, 0.00261092/step, 0.250213 hours remaining, 209.742188 MB of memory in use. ENERGY: 9655000 656.2533 1865.0598 1843.5729 125.9821 -212463.0048 17950.6208 0.0000 0.0000 34919.9052 -155101.6106 302.3043 -190021.5158 -155004.9444 301.4466 -114.1882 -76.4047 563153.5275 -6.5620 -6.5439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9655000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9655000 WRITING COORDINATES TO RESTART FILE AT STEP 9655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9656000 -91.3151 0.533274 -23.2985 0.532489 -233.724 -34.3924 -23.2985 -34.3928 -344.865 GPRESSURE: 9656000 -40.0874 -0.73955 -78.4027 27.2823 -178.294 -82.7747 7.41881 2.89694 -362.599 PRESSAVG: 9656000 12.607 -22.7114 -0.0355369 -22.7114 -32.3649 -7.26688 -0.0355168 -7.2669 38.7734 GPRESSAVG: 9656000 12.8591 -23.1433 -0.177501 -21.7758 -32.3891 -7.33701 -0.0564696 -7.21166 38.7315 TIMING: 9656000 CPU: 25387.4, 0.00278479/step Wall: 25387.4, 0.00278479/step, 0.266102 hours remaining, 209.742188 MB of memory in use. ENERGY: 9656000 649.2655 1849.5555 1848.8378 102.1077 -212057.9155 17856.5838 0.0000 0.0000 34762.9085 -154988.6567 300.9452 -189751.5652 -154893.1877 301.1089 -223.3016 -193.6600 563351.2175 6.3385 6.4005 LDB: ============= START OF LOAD BALANCING ============== 25391.5 LDB: ============== END OF LOAD BALANCING =============== 25391.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25391.5 LDB: ============= START OF LOAD BALANCING ============== 25391.8 LDB: Largest compute 5808 load 0.027752 is 23.0% of average load 0.120418 LDB: Average compute 0.001365 is 1.1% of average load 0.120418 LDB: TIME 25391.8 LOAD: AVG 0.120418 MAX 0.164295 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25391.8 LOAD: AVG 0.120418 MAX 0.164295 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 25391.8 LOAD: AVG 0.120418 MAX 0.164295 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25391.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25391.8 PRESSURE: 9657000 -127.625 -118.362 -121.116 -118.361 135.841 10.4414 -121.114 10.442 -224.269 GPRESSURE: 9657000 -51.3671 -68.7428 -146.576 -182.09 152.619 -21.1637 -146.744 -79.2591 -208.201 PRESSAVG: 9657000 -15.6389 25.954 -3.65003 25.954 -2.5408 34.1896 -3.64999 34.1897 9.62836 GPRESSAVG: 9657000 -15.9433 26.1438 -3.74937 25.2933 -2.39903 34.448 -3.66572 33.7729 9.93418 TIMING: 9657000 CPU: 25390, 0.00261695/step Wall: 25390, 0.00261695/step, 0.249337 hours remaining, 210.566406 MB of memory in use. ENERGY: 9657000 642.6205 1866.9109 1856.8022 109.3130 -212545.6792 18113.8939 0.0000 0.0000 34667.4052 -155288.7335 300.1184 -189956.1387 -155196.0021 300.7117 -72.0178 -35.6495 563115.9765 -2.8505 -2.8027 PRESSURE: 9658000 -123.481 -6.13576 -61.5766 -6.13532 -283.603 190.636 -61.5769 190.634 -254.632 GPRESSURE: 9658000 -78.2249 -22.1862 8.87443 40.7879 -244.451 227.147 -55.3439 127.416 -228.811 PRESSAVG: 9658000 -14.0071 1.01148 -23.2886 1.01151 -1.80012 -12.7687 -23.2886 -12.7687 15.2647 GPRESSAVG: 9658000 -13.7436 0.813713 -22.9436 1.58481 -2.13747 -12.8307 -22.9456 -12.5588 15.2033 TIMING: 9658000 CPU: 25392.6, 0.00259877/step Wall: 25392.6, 0.00259877/step, 0.246883 hours remaining, 210.968750 MB of memory in use. ENERGY: 9658000 675.1543 1905.4523 1843.2994 117.4046 -212424.0653 17841.4123 0.0000 0.0000 34485.0393 -155556.3032 298.5396 -190041.3424 -155463.8662 299.6972 -220.5718 -183.8289 563355.1046 -0.1808 -0.2259 PRESSURE: 9659000 -4.9122 -35.7555 61.4082 -35.7557 238.253 83.596 61.4088 83.5962 -222.035 GPRESSURE: 9659000 57.5702 -60.9014 33.8487 56.6358 229.588 61.5449 155.962 32.6336 -171.852 PRESSAVG: 9659000 -1.97499 -0.783785 -23.5893 -0.783797 4.68151 -7.28846 -23.5893 -7.28849 8.50522 GPRESSAVG: 9659000 -2.3123 0.0395812 -23.9378 -1.4252 4.89051 -7.48494 -23.576 -7.37423 8.49254 TIMING: 9659000 CPU: 25395.2, 0.00260203/step Wall: 25395.2, 0.00260203/step, 0.24647 hours remaining, 210.968750 MB of memory in use. ENERGY: 9659000 646.7338 1885.8830 1858.0317 112.1129 -212787.9860 18264.7716 0.0000 0.0000 34390.5286 -155629.9245 297.7214 -190020.4531 -155533.8170 299.6901 3.7685 38.4354 563114.7242 3.7372 3.6902 PRESSURE: 9660000 -218.618 0.0597401 26.4293 0.0603679 33.3202 59.5746 26.4291 59.5752 8.40938 GPRESSURE: 9660000 -178.443 9.81392 58.5904 25.9151 57.6544 56.9351 -104.077 109.999 39.0249 PRESSAVG: 9660000 -5.07581 -10.6301 -8.4869 -10.6301 -7.82974 -13.1479 -8.48686 -13.1479 19.7421 GPRESSAVG: 9660000 -4.65298 -11.0741 -8.00273 -9.98156 -7.9569 -13.0086 -8.92488 -12.9871 19.6436 TIMING: 9660000 CPU: 25397.8, 0.00260661/step Wall: 25397.8, 0.00260661/step, 0.24618 hours remaining, 210.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9660000 631.8352 1919.4725 1822.5311 119.7315 -212904.9575 17993.1583 0.0000 0.0000 34766.4707 -155651.7582 300.9760 -190418.2289 -155550.7367 299.6628 -58.9627 -27.2546 561635.7498 2.2788 2.3446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9660000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9660000 WRITING COORDINATES TO RESTART FILE AT STEP 9660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25402 LDB: ============== END OF LOAD BALANCING =============== 25402 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25402 LDB: ============= START OF LOAD BALANCING ============== 25402.3 LDB: Largest compute 5809 load 0.024979 is 20.7% of average load 0.120415 LDB: Average compute 0.001358 is 1.1% of average load 0.120415 LDB: TIME 25402.3 LOAD: AVG 0.120415 MAX 0.165037 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.02 MB LDB: TIME 25402.3 LOAD: AVG 0.120415 MAX 0.165037 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.223 MB LDB: TIME 25402.3 LOAD: AVG 0.120415 MAX 0.165037 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.223 MB LDB: ============== END OF LOAD BALANCING =============== 25402.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25402.3 PRESSURE: 9661000 -44.1085 85.394 207.645 85.3937 150.669 51.0235 207.646 51.0232 -14.8029 GPRESSURE: 9661000 -10.5177 27.6623 162.671 193.862 188.93 87.4334 184.14 7.80813 8.44267 PRESSAVG: 9661000 37.8393 -11.2866 7.12405 -11.2866 -35.8542 8.09812 7.12408 8.09814 -3.49294 GPRESSAVG: 9661000 37.7708 -11.4119 6.75963 -11.7574 -35.9129 7.70454 7.47197 8.26667 -3.38578 TIMING: 9661000 CPU: 25400.5, 0.00265877/step Wall: 25400.5, 0.00265877/step, 0.250368 hours remaining, 210.968750 MB of memory in use. ENERGY: 9661000 618.4294 1859.4095 1867.5926 106.9986 -212613.7987 18126.5747 0.0000 0.0000 34402.4747 -155632.3193 297.8249 -190034.7940 -155531.9563 299.4781 30.5858 62.2852 561304.3658 -0.5026 -0.5093 PRESSURE: 9662000 -25.7016 -94.2537 221.492 -94.2528 -0.909145 72.6909 221.492 72.6904 115.856 GPRESSURE: 9662000 12.795 -13.7842 242.644 -139.57 57.638 23.4594 198.097 127.814 114.684 PRESSAVG: 9662000 -11.2801 -16.3651 19.4775 -16.3651 -6.9949 -7.12806 19.4775 -7.12803 44.7075 GPRESSAVG: 9662000 -11.4597 -16.314 19.516 -16.1003 -6.75703 -7.14082 19.1748 -7.16701 44.5203 TIMING: 9662000 CPU: 25403, 0.00258965/step Wall: 25403, 0.00258965/step, 0.243139 hours remaining, 210.968750 MB of memory in use. ENERGY: 9662000 616.4236 1906.1869 1843.8619 96.8859 -213131.8081 18137.1886 0.0000 0.0000 34760.8817 -155770.3795 300.9276 -190531.2612 -155668.8621 299.5691 29.7485 61.7058 559913.3983 8.8108 8.7678 PRESSURE: 9663000 337.015 97.8349 48.1653 97.8353 -47.3035 23.3398 48.1646 23.3387 177.284 GPRESSURE: 9663000 377.415 109.563 119.044 44.3893 26.3583 57.6283 -4.62109 25.4716 161.421 PRESSAVG: 9663000 -4.56572 6.492 -28.2277 6.49197 -8.61111 23.02 -28.2277 23.02 -4.09976 GPRESSAVG: 9663000 -4.74415 6.04428 -28.6844 6.4414 -8.49561 23.5966 -27.5984 23.1452 -4.31474 TIMING: 9663000 CPU: 25405.6, 0.00259617/step Wall: 25405.6, 0.00259617/step, 0.24303 hours remaining, 210.968750 MB of memory in use. ENERGY: 9663000 631.8471 1887.6286 1839.0252 113.9203 -213320.8586 18314.3067 0.0000 0.0000 34638.9797 -155895.1510 299.8723 -190534.1306 -155796.2919 298.5757 155.6653 188.3979 559851.0791 -5.7589 -5.8515 PRESSURE: 9664000 82.7503 -120.409 0.96644 -120.408 -33.0836 127.018 0.968097 127.019 280.168 GPRESSURE: 9664000 97.8195 -80.9139 -61.2161 -87.175 25.3486 95.9453 75.9855 128.515 293.156 PRESSAVG: 9664000 22.6498 -14.346 -4.84076 -14.346 2.16112 -2.93852 -4.84072 -2.93852 -38.6545 GPRESSAVG: 9664000 22.738 -13.7332 -4.77412 -14.2893 2.26382 -3.15248 -5.17934 -3.43708 -38.814 TIMING: 9664000 CPU: 25408.2, 0.00259391/step Wall: 25408.2, 0.00259391/step, 0.242098 hours remaining, 210.968750 MB of memory in use. ENERGY: 9664000 649.2018 1877.7691 1873.6251 101.7864 -213488.5403 18365.9539 0.0000 0.0000 34733.1259 -155887.0782 300.6873 -190620.2040 -155790.5814 298.9122 109.9448 138.7748 560864.0382 -4.6145 -4.6041 LDB: ============= START OF LOAD BALANCING ============== 25412.4 LDB: ============== END OF LOAD BALANCING =============== 25412.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25412.4 LDB: ============= START OF LOAD BALANCING ============== 25412.6 LDB: Largest compute 5808 load 0.025167 is 20.9% of average load 0.120419 LDB: Average compute 0.001358 is 1.1% of average load 0.120419 LDB: TIME 25412.6 LOAD: AVG 0.120419 MAX 0.163242 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25412.6 LOAD: AVG 0.120419 MAX 0.163242 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.969 MB LDB: TIME 25412.6 LOAD: AVG 0.120419 MAX 0.163242 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25412.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25412.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9665000 WRITING COORDINATES TO RESTART FILE AT STEP 9665000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9665000 116.394 83.2564 102.45 83.257 -184.85 179.613 102.452 179.615 134.771 GPRESSURE: 9665000 127.666 35.007 202.114 131.001 -161.173 99.3245 128.116 140.382 203.817 PRESSAVG: 9665000 2.32199 -3.793 11.9362 -3.79299 -29.1589 8.91829 11.9362 8.91838 29.3966 GPRESSAVG: 9665000 2.29907 -4.3075 12.1487 -3.67959 -29.4438 8.54568 12.0699 9.31698 29.6808 TIMING: 9665000 CPU: 25410.8, 0.00261007/step Wall: 25410.8, 0.00261007/step, 0.242881 hours remaining, 210.765625 MB of memory in use. ENERGY: 9665000 667.0751 1825.5869 1833.8264 111.0703 -212804.1907 18200.2854 0.0000 0.0000 34674.9286 -155491.4180 300.1835 -190166.3466 -155398.7799 299.4079 22.1050 56.7701 562689.6522 0.8532 0.8454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9665000 WRITING VELOCITIES TO RESTART FILE AT STEP 9665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9666000 323.347 237.63 -56.2567 237.63 96.2787 -33.8331 -56.2564 -33.8338 -18.7342 GPRESSURE: 9666000 269.082 301.151 -79.53 176.73 163.462 -67.9441 31.7422 -30.5807 55.0058 PRESSAVG: 9666000 11.086 16.9947 14.1016 16.9947 -10.0841 6.9415 14.1016 6.9415 9.10096 GPRESSAVG: 9666000 11.27 16.6956 14.208 17.2696 -10.3122 6.84289 14.2161 6.90639 9.10867 TIMING: 9666000 CPU: 25413.4, 0.00260218/step Wall: 25413.4, 0.00260218/step, 0.241425 hours remaining, 210.765625 MB of memory in use. ENERGY: 9666000 646.1436 1903.4037 1825.2192 115.8289 -213021.5090 18234.3643 0.0000 0.0000 34621.6668 -155674.8826 299.7224 -190296.5494 -155578.9750 300.1754 133.6306 162.5164 561810.6410 3.3676 3.3555 PRESSURE: 9667000 -138.187 23.6229 -51.207 23.6216 -153.588 -9.07781 -51.2071 -9.07763 -245.248 GPRESSURE: 9667000 -60.694 24.9003 47.7544 -17.4096 -185.691 -94.7556 -58.1705 98.4189 -179.814 PRESSAVG: 9667000 -19.9858 24.9779 -0.230439 24.9779 23.0706 8.6604 -0.230411 8.66033 20.2158 GPRESSAVG: 9667000 -19.9953 25.0329 -0.032077 24.795 23.0172 8.83196 -0.58242 8.59843 20.2292 TIMING: 9667000 CPU: 25416, 0.00260043/step Wall: 25416, 0.00260043/step, 0.24054 hours remaining, 210.765625 MB of memory in use. ENERGY: 9667000 669.7138 1910.4218 1853.5675 106.3143 -213275.9390 18196.9567 0.0000 0.0000 34560.2518 -155978.7131 299.1908 -190538.9648 -155879.2174 299.0813 -179.0079 -142.0661 563597.5118 7.7669 7.7504 PRESSURE: 9668000 45.7572 114.61 -162.788 114.608 -109.372 -62.6448 -162.788 -62.6455 -234.656 GPRESSURE: 9668000 44.693 65.4294 -106.006 186.02 -79.7004 -37.5037 -86.2127 -133.127 -176.966 PRESSAVG: 9668000 1.92427 -4.41734 -25.7241 -4.41732 -7.12647 22.4673 -25.7241 22.4673 15.4176 GPRESSAVG: 9668000 1.85556 -4.18791 -25.5946 -4.81625 -6.81459 22.5144 -25.7772 22.4562 15.1788 TIMING: 9668000 CPU: 25418.6, 0.00259891/step Wall: 25418.6, 0.00259891/step, 0.239678 hours remaining, 210.765625 MB of memory in use. ENERGY: 9668000 646.6281 1901.3869 1844.9231 122.3840 -213382.3071 18075.4839 0.0000 0.0000 34567.1320 -156224.3690 299.2503 -190791.5011 -156133.9985 298.3069 -99.4237 -70.6579 561066.4885 3.4051 3.4066 LDB: ============= START OF LOAD BALANCING ============== 25422.8 LDB: ============== END OF LOAD BALANCING =============== 25422.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25422.8 LDB: ============= START OF LOAD BALANCING ============== 25423.1 LDB: Largest compute 5809 load 0.026517 is 22.0% of average load 0.120321 LDB: Average compute 0.001357 is 1.1% of average load 0.120321 LDB: TIME 25423.1 LOAD: AVG 0.120321 MAX 0.165914 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 25423.1 LOAD: AVG 0.120321 MAX 0.165914 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 25423.1 LOAD: AVG 0.120321 MAX 0.165914 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25423.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25423.1 PRESSURE: 9669000 -89.1868 -125.867 111.141 -125.866 5.20623 153.519 111.141 153.517 -52.0095 GPRESSURE: 9669000 -62.0963 -63.067 156.557 -189.515 52.2501 182.015 62.0964 85.897 -39.3129 PRESSAVG: 9669000 24.7929 20.1543 -11.5154 20.1543 -15.3508 -36.9271 -11.5154 -36.9271 -7.38723 GPRESSAVG: 9669000 24.6889 19.9264 -11.3883 20.1477 -15.3191 -37.1728 -11.7079 -36.6732 -7.14924 TIMING: 9669000 CPU: 25421.3, 0.00261683/step Wall: 25421.3, 0.00261683/step, 0.240603 hours remaining, 211.480469 MB of memory in use. ENERGY: 9669000 637.1994 1863.1447 1845.6962 114.5711 -213166.3653 18281.5688 0.0000 0.0000 34360.1308 -156064.0543 297.4583 -190424.1850 -155962.8109 298.2096 -45.3300 -16.3864 562864.7402 0.6850 0.7402 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9670000 WRITING COORDINATES TO RESTART FILE AT STEP 9670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9670000 5.2075 -43.3692 -124.417 -43.3683 -248.023 -163.162 -124.416 -163.16 -65.6128 GPRESSURE: 9670000 8.70836 -74.3847 -180.784 -6.2134 -165.74 -51.2178 -91.9548 -170.57 -48.6415 PRESSAVG: 9670000 -4.61389 -19.2781 -27.6456 -19.2781 -5.74996 17.9096 -27.6456 17.9096 18.2224 GPRESSAVG: 9670000 -4.67493 -19.1017 -28.1114 -19.2014 -5.84446 18.0009 -27.4853 18.273 18.1772 TIMING: 9670000 CPU: 25424, 0.00277381/step Wall: 25424, 0.00277381/step, 0.254266 hours remaining, 211.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9670000 608.7178 1905.6642 1854.3448 105.6542 -212919.5695 17939.5204 0.0000 0.0000 34716.7698 -155788.8983 300.5457 -190505.6681 -155687.0236 298.5691 -102.8095 -68.5577 561378.7946 2.6195 2.5526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9670000 PRESSURE: 9671000 139.113 -122.066 75.0196 -122.067 -149.082 60.2376 75.0198 60.2365 261.4 GPRESSURE: 9671000 130.845 -108.636 89.4031 -128.292 -111.258 82.3203 141.509 28.9532 310.856 PRESSAVG: 9671000 -38.4016 27.9823 -6.27361 27.9823 37.7738 13.1202 -6.27367 13.1201 9.16721 GPRESSAVG: 9671000 -38.6565 28.1377 -6.28244 28.184 37.7018 12.9543 -6.28229 12.9897 9.44111 TIMING: 9671000 CPU: 25426.6, 0.00260286/step Wall: 25426.6, 0.00260286/step, 0.237873 hours remaining, 211.683594 MB of memory in use. ENERGY: 9671000 623.7700 1947.4888 1842.9668 110.2772 -213317.8209 18402.8478 0.0000 0.0000 34466.7816 -155923.6888 298.3816 -190390.4704 -155834.2719 298.5769 83.8101 110.1475 561550.4416 2.8465 2.8288 PRESSURE: 9672000 123.313 60.8517 -72.2859 60.8539 99.9779 25.4377 -72.2865 25.4386 -27.9335 GPRESSURE: 9672000 132.335 38.1664 -75.5492 64.7086 79.7653 77.9654 -52.0844 -97.594 84.8396 PRESSAVG: 9672000 -30.9512 -27.1893 1.07145 -27.1893 58.2018 10.7952 1.07146 10.7952 -17.2697 GPRESSAVG: 9672000 -30.6264 -27.3162 1.10478 -27.2582 57.8944 10.8328 0.971514 10.7759 -17.1741 TIMING: 9672000 CPU: 25429.2, 0.00258648/step Wall: 25429.2, 0.00258648/step, 0.235657 hours remaining, 211.683594 MB of memory in use. ENERGY: 9672000 627.9712 1906.0377 1854.3719 112.7271 -213187.6036 18365.3944 0.0000 0.0000 34738.8317 -155582.2696 300.7367 -190321.1012 -155489.2093 299.6811 65.1192 98.9799 561860.8410 3.3270 3.3646 LDB: ============= START OF LOAD BALANCING ============== 25433.4 LDB: ============== END OF LOAD BALANCING =============== 25433.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25433.4 LDB: ============= START OF LOAD BALANCING ============== 25433.6 LDB: Largest compute 5808 load 0.027004 is 22.4% of average load 0.120361 LDB: Average compute 0.001359 is 1.1% of average load 0.120361 LDB: TIME 25433.6 LOAD: AVG 0.120361 MAX 0.164531 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 25433.6 LOAD: AVG 0.120361 MAX 0.164531 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 25433.6 LOAD: AVG 0.120361 MAX 0.164531 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: ============== END OF LOAD BALANCING =============== 25433.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25433.6 PRESSURE: 9673000 -86.5484 -24.3701 108.944 -24.3709 -52.7444 132.561 108.944 132.56 153.757 GPRESSURE: 9673000 -134.924 21.3464 89.275 -3.21515 14.7423 182.083 72.9999 175.197 234.506 PRESSAVG: 9673000 6.08688 -15.5965 -34.3686 -15.5965 8.03384 25.9553 -34.3686 25.9553 -5.05206 GPRESSAVG: 9673000 6.09053 -15.8912 -34.0476 -15.6176 8.41299 26.6059 -34.4595 25.7532 -5.24143 TIMING: 9673000 CPU: 25431.8, 0.00261117/step Wall: 25431.8, 0.00261117/step, 0.237182 hours remaining, 210.765625 MB of memory in use. ENERGY: 9673000 643.9445 1905.8236 1847.1383 103.5114 -213036.4152 18177.6830 0.0000 0.0000 34600.9300 -155757.3844 299.5429 -190358.3144 -155666.4450 299.4129 4.8215 38.1080 561311.7002 3.0229 3.0874 PRESSURE: 9674000 -271.447 105.1 -35.2627 105.099 -11.7906 -3.82074 -35.2617 -3.81963 -222.387 GPRESSURE: 9674000 -182.363 14.0723 -105.57 226.304 9.41297 22.018 79.2936 -10.8345 -229.259 PRESSAVG: 9674000 -38.2415 -2.68666 11.0107 -2.68671 64.2288 -8.28996 11.0107 -8.28993 -43.8911 GPRESSAVG: 9674000 -38.3539 -2.74797 10.5744 -2.46239 64.0073 -8.88384 10.985 -7.96105 -43.2779 TIMING: 9674000 CPU: 25434.4, 0.00260192/step Wall: 25434.4, 0.00260192/step, 0.235618 hours remaining, 210.890625 MB of memory in use. ENERGY: 9674000 681.2732 1875.6759 1867.4760 101.6027 -212822.5587 18034.3531 0.0000 0.0000 34668.4578 -155593.7200 300.1275 -190262.1778 -155502.1790 299.5865 -168.5417 -134.0698 562452.4447 -5.9679 -5.8749 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9675000 WRITING COORDINATES TO RESTART FILE AT STEP 9675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9675000 -105.844 -13.96 143.804 -13.9589 15.9072 -86.5565 143.804 -86.5563 92.1128 GPRESSURE: 9675000 -58.0729 -19.6311 89.3249 -9.18796 44.5243 -102.865 189.552 -28.154 116.207 PRESSAVG: 9675000 1.75638 37.5024 2.80185 37.5024 51.2673 8.34873 2.80186 8.34874 -43.8201 GPRESSAVG: 9675000 1.83991 37.4315 2.68277 37.318 51.4435 8.36979 2.56755 8.08379 -44.1842 TIMING: 9675000 CPU: 25437.1, 0.0026294/step Wall: 25437.1, 0.0026294/step, 0.237376 hours remaining, 211.093750 MB of memory in use. ENERGY: 9675000 621.2117 1866.3156 1856.1040 114.9417 -212780.7694 18078.1784 0.0000 0.0000 34489.9168 -155754.1011 298.5819 -190244.0179 -155658.0214 299.4047 0.7252 34.2196 561660.1427 3.0679 3.0331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9675000 PRESSURE: 9676000 -63.8154 206.964 -43.0229 206.964 91.2334 10.9009 -43.0229 10.9008 -179.6 GPRESSURE: 9676000 -37.5071 306.781 -29.2428 148.108 127.624 -80.587 -26.0759 50.8369 -132.842 PRESSAVG: 9676000 -8.48062 -15.3141 -23.5423 -15.3141 27.4568 -9.87329 -23.5423 -9.87336 -4.51819 GPRESSAVG: 9676000 -8.65274 -15.1612 -23.3128 -14.939 27.4548 -9.78901 -23.3204 -9.41094 -4.45297 TIMING: 9676000 CPU: 25439.7, 0.00259924/step Wall: 25439.7, 0.00259924/step, 0.233932 hours remaining, 211.093750 MB of memory in use. ENERGY: 9676000 638.6970 1899.5072 1823.3732 100.8015 -212680.0551 17989.5448 0.0000 0.0000 34506.8931 -155721.2382 298.7288 -190228.1313 -155640.2701 298.9025 -50.7273 -14.2415 562192.7361 4.8193 4.7830 LDB: ============= START OF LOAD BALANCING ============== 25443.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25443.8 LDB: =============== DONE WITH MIGRATION ================ 25443.8 LDB: ============= START OF LOAD BALANCING ============== 25444.1 LDB: Largest compute 5808 load 0.026703 is 22.2% of average load 0.120380 LDB: Average compute 0.001354 is 1.1% of average load 0.120380 LDB: TIME 25444.1 LOAD: AVG 0.12038 MAX 0.167497 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.453 MB LDB: TIME 25444.1 LOAD: AVG 0.12038 MAX 0.167497 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.512 MB LDB: TIME 25444.1 LOAD: AVG 0.12038 MAX 0.167497 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25444.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25444.1 PRESSURE: 9677000 4.14799 132.947 -139.513 132.947 293.472 131.334 -139.513 131.335 -74.8899 GPRESSURE: 9677000 64.6864 122.453 -88.6041 183.357 305.616 133.155 -168.127 86.3441 -53.4534 PRESSAVG: 9677000 20.0228 -10.3527 16.6294 -10.3527 -1.959 -1.07743 16.6294 -1.07742 -5.56664 GPRESSAVG: 9677000 20.0794 -10.1079 16.9387 -10.9222 -1.72884 -0.901476 15.9378 -1.33353 -5.90047 TIMING: 9677000 CPU: 25442.3, 0.00260041/step Wall: 25442.3, 0.00260041/step, 0.233314 hours remaining, 211.640625 MB of memory in use. ENERGY: 9677000 630.8336 1892.0441 1858.8974 109.2868 -212694.9759 18225.2928 0.0000 0.0000 34371.5487 -155607.0725 297.5571 -189978.6212 -155507.8056 299.0124 74.2434 105.6164 564241.0627 4.1657 4.1500 PRESSURE: 9678000 -137.175 -140.672 -18.8231 -140.671 102.02 75.4286 -18.8222 75.428 -274.334 GPRESSURE: 9678000 -93.0703 -203.1 -20.6562 -161.89 149.789 28.0486 -2.34084 90.587 -263.327 PRESSAVG: 9678000 -6.02838 -5.65698 23.0138 -5.65702 -17.4304 15.0043 23.0138 15.0043 12.4057 GPRESSAVG: 9678000 -5.96815 -5.89462 22.6506 -5.42034 -17.5841 14.9096 23.2272 14.6731 12.6411 TIMING: 9678000 CPU: 25444.9, 0.00259035/step Wall: 25444.9, 0.00259035/step, 0.231692 hours remaining, 211.839844 MB of memory in use. ENERGY: 9678000 619.9941 1833.8270 1843.9329 108.8594 -212677.5136 18123.6728 0.0000 0.0000 34659.5553 -155487.6720 300.0504 -190147.2273 -155399.8404 299.9952 -103.1628 -68.8694 564590.0172 -3.6843 -3.6370 PRESSURE: 9679000 66.8067 1.46749 41.9068 1.46751 32.203 110.372 41.9065 110.372 -13.5082 GPRESSURE: 9679000 106.741 47.773 21.1279 -81.8065 49.4551 122.004 7.84808 67.1176 36.0686 PRESSAVG: 9679000 -23.0283 3.24974 21.0375 3.24974 33.3616 -11.5207 21.0375 -11.5207 10.7949 GPRESSAVG: 9679000 -23.0907 3.39301 21.4384 3.64788 33.3043 -11.5804 20.6479 -11.4457 10.7145 TIMING: 9679000 CPU: 25447.4, 0.00258777/step Wall: 25447.4, 0.00258777/step, 0.230743 hours remaining, 211.910156 MB of memory in use. ENERGY: 9679000 637.8943 1856.4934 1837.5937 102.8588 -213151.1193 18370.6116 0.0000 0.0000 34495.6368 -155850.0307 298.6314 -190345.6675 -155756.7042 299.3717 28.5005 64.0881 563569.4807 7.0427 6.9761 PRESSURE: 9680000 -221.826 15.8694 -6.59879 15.8701 151.872 117.029 -6.59868 117.029 -116.349 GPRESSURE: 9680000 -141.705 92.6172 10.086 -43.9546 166.626 173.741 -28.144 54.9865 -114.983 PRESSAVG: 9680000 15.6878 9.41231 -5.254 9.41233 -21.3768 -2.92596 -5.25403 -2.92597 16.5249 GPRESSAVG: 9680000 15.6846 9.48353 -5.13669 8.7449 -21.0828 -2.62455 -4.9373 -3.09576 16.4539 TIMING: 9680000 CPU: 25450, 0.00259769/step Wall: 25450, 0.00259769/step, 0.230906 hours remaining, 211.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9680000 649.2586 1824.2543 1835.7127 103.5155 -212901.9286 18122.8892 0.0000 0.0000 34589.3179 -155776.9803 299.4424 -190366.2982 -155682.9000 299.4382 -62.1010 -30.0204 562950.0539 3.6120 3.6852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9680000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9680000 WRITING COORDINATES TO RESTART FILE AT STEP 9680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25454.2 LDB: ============== END OF LOAD BALANCING =============== 25454.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25454.2 LDB: ============= START OF LOAD BALANCING ============== 25454.5 LDB: Largest compute 5808 load 0.027009 is 22.4% of average load 0.120348 LDB: Average compute 0.001358 is 1.1% of average load 0.120348 LDB: TIME 25454.5 LOAD: AVG 0.120348 MAX 0.165203 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.051 MB LDB: TIME 25454.5 LOAD: AVG 0.120348 MAX 0.165203 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: TIME 25454.5 LOAD: AVG 0.120348 MAX 0.165203 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: ============== END OF LOAD BALANCING =============== 25454.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 25454.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 9681000 42.0555 -17.9208 155.357 -17.9206 -215.052 -6.8424 155.358 -6.84174 -314.691 GPRESSURE: 9681000 51.7081 32.3987 185.448 -39.7743 -169.599 -59.9389 96.2598 64.8922 -270.238 PRESSAVG: 9681000 9.93707 -7.12402 3.88962 -7.12399 2.35592 0.0870735 3.88964 0.0871316 -7.91364 GPRESSAVG: 9681000 9.77667 -7.59724 3.15418 -6.42371 2.26617 0.13193 4.07521 -0.123758 -7.69939 TIMING: 9681000 CPU: 25452.7, 0.00262879/step Wall: 25452.7, 0.00262879/step, 0.23294 hours remaining, 210.761719 MB of memory in use. ENERGY: 9681000 630.3234 1863.9123 1843.0019 103.3897 -212534.0063 17913.1465 0.0000 0.0000 34517.4901 -155662.7424 298.8206 -190180.2325 -155564.4902 298.4983 -162.5626 -129.3762 563552.1387 1.4598 1.4478 PRESSURE: 9682000 371.582 -251.785 -251.276 -251.785 -106.376 54.8304 -251.276 54.8301 -227.611 GPRESSURE: 9682000 389.612 -250.802 -210.367 -183.572 -49.0836 99.6035 -303.423 56.7802 -189.234 PRESSAVG: 9682000 4.97609 2.68248 7.01989 2.68249 -13.7201 0.286635 7.01986 0.286643 10.7349 GPRESSAVG: 9682000 5.0145 2.39082 7.16258 2.6419 -13.6681 0.476952 6.87139 0.395912 10.798 TIMING: 9682000 CPU: 25455.3, 0.00260433/step Wall: 25455.3, 0.00260433/step, 0.23005 hours remaining, 210.761719 MB of memory in use. ENERGY: 9682000 606.8008 1851.9807 1830.8267 105.3665 -212957.5270 18135.2149 0.0000 0.0000 34560.5019 -155866.8354 299.1929 -190427.3373 -155771.1221 299.1480 12.5314 50.4316 562785.7526 0.6636 0.7148 PRESSURE: 9683000 -92.9613 -74.5099 -135.522 -74.5098 21.0624 3.87445 -135.521 3.87465 -65.0798 GPRESSURE: 9683000 -55.9477 -152.569 -81.7993 -15.1415 24.2771 -19.4117 -108.873 -26.8652 -10.2484 PRESSAVG: 9683000 33.2703 -12.1643 -19.4489 -12.1643 -17.7516 -44.2032 -19.4489 -44.2032 -15.4634 GPRESSAVG: 9683000 33.6221 -11.6482 -19.3822 -12.2464 -17.9716 -44.1708 -19.4928 -44.3364 -15.5571 TIMING: 9683000 CPU: 25457.9, 0.00259294/step Wall: 25457.9, 0.00259294/step, 0.228323 hours remaining, 210.761719 MB of memory in use. ENERGY: 9683000 630.4968 1841.5835 1858.9106 102.3026 -212818.7974 18127.8774 0.0000 0.0000 34564.1784 -155693.4481 299.2247 -190257.6266 -155605.6544 298.3415 -45.6596 -13.9730 562639.8013 0.0184 0.0311 PRESSURE: 9684000 -154.719 -182.103 -10.2561 -182.102 -6.69954 4.18974 -10.2567 4.18817 220.484 GPRESSURE: 9684000 -121.958 -245.951 -25.0563 -108.576 19.8977 36.5425 -30.371 -84.1986 256.287 PRESSAVG: 9684000 -18.3331 -9.85464 -9.66523 -9.85468 3.67661 16.3228 -9.66522 16.3228 18.6171 GPRESSAVG: 9684000 -18.8026 -9.97692 -9.11651 -9.59666 3.96749 16.0419 -9.85407 16.5039 18.6036 TIMING: 9684000 CPU: 25460.5, 0.00260185/step Wall: 25460.5, 0.00260185/step, 0.228384 hours remaining, 210.761719 MB of memory in use. ENERGY: 9684000 652.8274 1883.2689 1826.8475 109.3796 -213070.3734 18208.1541 0.0000 0.0000 34594.3349 -155795.5610 299.4858 -190389.8959 -155700.7420 299.0527 19.6884 51.4091 561371.2967 1.3202 1.2562 LDB: ============= START OF LOAD BALANCING ============== 25464.6 LDB: ============== END OF LOAD BALANCING =============== 25464.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25464.6 LDB: ============= START OF LOAD BALANCING ============== 25464.9 LDB: Largest compute 5808 load 0.026384 is 21.9% of average load 0.120377 LDB: Average compute 0.001352 is 1.1% of average load 0.120377 LDB: TIME 25464.9 LOAD: AVG 0.120377 MAX 0.167056 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 25464.9 LOAD: AVG 0.120377 MAX 0.167056 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 25464.9 LOAD: AVG 0.120377 MAX 0.167056 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: ============== END OF LOAD BALANCING =============== 25464.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25464.9 PRESSURE: 9685000 -17.0228 -170.79 131.056 -170.789 -173.644 8.12982 131.056 8.1298 38.8918 GPRESSURE: 9685000 62.7596 -145.178 107.176 -116.21 -132.385 1.90557 219.524 -62.5714 28.5496 PRESSAVG: 9685000 -13.3551 -11.8682 2.97758 -11.8682 9.98132 -1.18616 2.9776 -1.18613 -4.57972 GPRESSAVG: 9685000 -13.2611 -11.6037 2.70364 -12.4578 9.82929 -1.6949 3.18323 -0.988744 -4.27845 TIMING: 9685000 CPU: 25463.1, 0.00260949/step Wall: 25463.1, 0.00260949/step, 0.22833 hours remaining, 210.812500 MB of memory in use. ENERGY: 9685000 658.3486 1876.8416 1830.3959 101.5659 -212803.3489 18184.1677 0.0000 0.0000 34476.7881 -155675.2411 298.4682 -190152.0292 -155574.0678 299.0352 -50.5915 -13.6921 562729.0884 -2.6512 -2.5701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9685000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9685000 WRITING COORDINATES TO RESTART FILE AT STEP 9685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9686000 62.3649 134.43 118.528 134.43 2.51635 -36.6729 118.528 -36.6743 101.802 GPRESSURE: 9686000 74.9773 147.222 105.8 95.4215 59.3107 27.6078 166.941 -107.366 139.917 PRESSAVG: 9686000 26.8512 7.10302 19.6842 7.10302 -43.6959 -31.65 19.6842 -31.65 11.6401 GPRESSAVG: 9686000 27.0131 7.10061 19.7244 7.14048 -43.8602 -31.2653 19.4514 -32.1306 11.7088 TIMING: 9686000 CPU: 25465.8, 0.00276264/step Wall: 25465.8, 0.00276264/step, 0.240963 hours remaining, 210.937500 MB of memory in use. ENERGY: 9686000 630.4840 1912.9540 1841.4045 121.0878 -212965.6467 18199.8201 0.0000 0.0000 34925.9454 -155333.9508 302.3566 -190259.8963 -155234.9330 300.0800 55.5611 91.4018 562265.0955 -1.7349 -1.7128 PRESSURE: 9687000 -212.279 29.7373 -212.482 29.7364 -357.209 4.77365 -212.483 4.77349 -97.157 GPRESSURE: 9687000 -126.184 -26.4916 -175.503 160.313 -342.477 12.0987 -38.2683 58.2838 -95.3396 PRESSAVG: 9687000 42.7143 20.29 -10.4535 20.29 -40.216 -29.4393 -10.4536 -29.4393 23.5563 GPRESSAVG: 9687000 42.7218 20.3794 -10.1315 20.6788 -40.196 -29.4904 -10.2726 -29.2436 23.4202 TIMING: 9687000 CPU: 25468.4, 0.00258753/step Wall: 25468.4, 0.00258753/step, 0.224971 hours remaining, 210.937500 MB of memory in use. ENERGY: 9687000 636.8228 1910.6421 1821.7245 98.8342 -212202.3879 17728.1672 0.0000 0.0000 34912.4295 -155093.7675 302.2396 -190006.1970 -154995.2447 300.6477 -222.2151 -188.0002 564149.0584 8.6848 8.6487 PRESSURE: 9688000 98.8725 -17.7047 -17.1476 -17.7053 -22.6621 27.8598 -17.1469 27.8587 22.0069 GPRESSURE: 9688000 114.065 -58.3571 47.1193 119.11 4.86402 55.9422 -37.079 71.3831 80.6139 PRESSAVG: 9688000 17.9964 -4.4606 26.1057 -4.46062 5.14951 17.4348 26.1057 17.4348 1.68953 GPRESSAVG: 9688000 17.5903 -4.54607 25.8738 -4.43543 5.40134 17.0822 26.2399 17.7188 1.71138 TIMING: 9688000 CPU: 25471, 0.00258284/step Wall: 25471, 0.00258284/step, 0.223846 hours remaining, 211.007812 MB of memory in use. ENERGY: 9688000 649.8646 1888.4483 1858.8797 106.6994 -212829.0237 18376.2192 0.0000 0.0000 34596.6137 -155352.2988 299.5055 -189948.9125 -155262.8510 300.6091 32.7391 66.5141 562826.2033 8.2785 8.2343 LDB: ============= START OF LOAD BALANCING ============== 25475.2 LDB: ============== END OF LOAD BALANCING =============== 25475.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25475.2 LDB: ============= START OF LOAD BALANCING ============== 25475.4 LDB: Largest compute 5808 load 0.024905 is 20.7% of average load 0.120386 LDB: Average compute 0.001350 is 1.1% of average load 0.120386 LDB: TIME 25475.4 LOAD: AVG 0.120386 MAX 0.168432 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 25475.4 LOAD: AVG 0.120386 MAX 0.168432 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 25475.4 LOAD: AVG 0.120386 MAX 0.168432 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25475.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25475.4 PRESSURE: 9689000 -125.393 -25.4233 -41.253 -25.4231 -96.0633 69.4969 -41.2527 69.498 -61.8122 GPRESSURE: 9689000 -63.2046 95.4688 -24.4654 -49.7957 -71.1382 57.6316 -98.7991 105.641 -40.5373 PRESSAVG: 9689000 23.1452 12.7846 15.0035 12.7846 -3.62911 -19.4006 15.0035 -19.4006 -41.6407 GPRESSAVG: 9689000 23.3044 13.1862 14.893 12.1318 -3.64477 -19.5594 14.8029 -19.3989 -41.473 TIMING: 9689000 CPU: 25473.6, 0.00260153/step Wall: 25473.6, 0.00260153/step, 0.224744 hours remaining, 209.542969 MB of memory in use. ENERGY: 9689000 686.8998 1835.1731 1831.1322 105.5449 -212709.2319 18107.1012 0.0000 0.0000 34781.6863 -155361.6945 301.1077 -190143.3807 -155260.7392 299.7453 -94.4229 -58.2934 562638.7748 -7.3749 -7.2711 PRESSURE: 9690000 -334.022 -1.86095 -30.0645 -1.86082 -144.592 -66.9928 -30.0636 -66.993 -254.016 GPRESSURE: 9690000 -265.761 -48.1927 -102.554 55.9384 -102.839 -161.584 42.2379 -33.1033 -264.983 PRESSAVG: 9690000 8.35008 -26.3823 23.9839 -26.3823 -8.719 14.9052 23.9839 14.9052 8.08879 GPRESSAVG: 9690000 9.0833 -26.7367 24.031 -26.1127 -9.20527 15.1575 23.8093 14.3978 7.94329 TIMING: 9690000 CPU: 25476.2, 0.00259444/step Wall: 25476.2, 0.00259444/step, 0.22341 hours remaining, 209.742188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9690000 644.6451 1868.6116 1827.1700 109.3532 -212181.6392 17771.5544 0.0000 0.0000 34347.3296 -155612.9751 297.3475 -189960.3048 -155516.7358 300.2273 -244.2101 -211.1942 563016.1628 2.5733 2.6071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9690000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9690000 WRITING COORDINATES TO RESTART FILE AT STEP 9690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9691000 -35.1659 192.24 63.4527 192.24 -142.385 139.684 63.4527 139.682 -94.5135 GPRESSURE: 9691000 -21.4583 205.676 145.496 206.495 -62.4511 210.963 -2.03962 96.0102 -77.8735 PRESSAVG: 9691000 -20.7659 -6.35291 -16.9586 -6.35288 11.2793 -28.3395 -16.9586 -28.3395 2.60971 GPRESSAVG: 9691000 -21.1205 -6.2658 -16.811 -6.50565 11.8116 -28.9157 -16.5156 -28.2371 2.70082 TIMING: 9691000 CPU: 25478.8, 0.00262388/step Wall: 25478.8, 0.00262388/step, 0.225217 hours remaining, 209.742188 MB of memory in use. ENERGY: 9691000 653.4550 1885.6930 1853.6669 106.6407 -212648.9536 17885.0121 0.0000 0.0000 34677.3705 -155587.1154 300.2047 -190264.4858 -155491.1155 299.4592 -90.6883 -53.9276 560778.3080 -2.2923 -2.2027 PRESSURE: 9692000 -209.702 -13.8901 -1.39871 -13.8908 -372.756 -56.9564 -1.39778 -56.9587 -206.441 GPRESSURE: 9692000 -190.087 -54.0519 67.8494 34.1548 -310.262 -50.7069 -76.0695 -88.2582 -190.646 PRESSAVG: 9692000 -31.6835 4.49214 11.3682 4.49213 5.76481 -29.4573 11.3682 -29.4572 33.2087 GPRESSAVG: 9692000 -31.6225 4.7223 11.4772 4.62101 5.50904 -28.6619 11.2589 -29.9265 33.4592 TIMING: 9692000 CPU: 25481.4, 0.00260076/step Wall: 25481.4, 0.00260076/step, 0.222509 hours remaining, 209.742188 MB of memory in use. ENERGY: 9692000 691.6208 1862.8690 1876.6143 116.3600 -212765.4722 17995.6203 0.0000 0.0000 34552.6752 -155669.7126 299.1252 -190222.3878 -155575.5486 299.6931 -262.9664 -230.3315 562834.1589 2.4300 2.4486 LDB: ============= START OF LOAD BALANCING ============== 25485.6 LDB: ============== END OF LOAD BALANCING =============== 25485.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25485.6 LDB: ============= START OF LOAD BALANCING ============== 25485.8 LDB: Largest compute 5808 load 0.025987 is 21.6% of average load 0.120391 LDB: Average compute 0.001357 is 1.1% of average load 0.120391 LDB: TIME 25485.8 LOAD: AVG 0.120391 MAX 0.166616 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.305 MB LDB: TIME 25485.8 LOAD: AVG 0.120391 MAX 0.166616 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.332 MB LDB: TIME 25485.8 LOAD: AVG 0.120391 MAX 0.166616 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25485.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25485.8 PRESSURE: 9693000 -192.887 -43.0562 -8.27878 -43.0562 -305.553 -27.7955 -8.27882 -27.7954 77.6792 GPRESSURE: 9693000 -104.285 -107.326 -94.6518 -175.71 -290.367 -67.2595 -20.9947 -20.3096 70.0258 PRESSAVG: 9693000 19.5716 -13.7448 -33.3957 -13.7448 2.0441 12.8341 -33.3957 12.834 -19.3932 GPRESSAVG: 9693000 19.715 -13.7619 -33.2936 -14.2005 1.88192 12.3518 -33.8274 13.2096 -19.1632 TIMING: 9693000 CPU: 25484, 0.0026085/step Wall: 25484, 0.0026085/step, 0.222447 hours remaining, 211.535156 MB of memory in use. ENERGY: 9693000 664.9538 1914.1872 1870.5835 117.9039 -212919.6371 18075.4833 0.0000 0.0000 34452.4690 -155824.0564 298.2577 -190276.5254 -155732.6564 299.4117 -140.2535 -108.2086 564603.3668 0.7408 0.8113 PRESSURE: 9694000 159.518 26.3038 0.635538 26.3031 387.027 -35.6895 0.635366 -35.6896 120.523 GPRESSURE: 9694000 192.32 -42.6499 -54.344 92.72 418.469 -118.613 59.1243 -11.7318 153.369 PRESSAVG: 9694000 -12.1859 -12.7285 1.772 -12.7285 -4.36325 -14.883 1.77202 -14.883 7.82824 GPRESSAVG: 9694000 -12.0478 -12.9591 1.61524 -12.2059 -4.21362 -15.017 2.0369 -14.9503 7.46112 TIMING: 9694000 CPU: 25486.6, 0.00259308/step Wall: 25486.6, 0.00259308/step, 0.220412 hours remaining, 211.992188 MB of memory in use. ENERGY: 9694000 647.9247 1902.6361 1827.4372 101.6468 -213607.8455 18605.1223 0.0000 0.0000 34647.8792 -155875.1991 299.9494 -190523.0783 -155781.0334 298.5917 222.3560 254.7195 562689.5191 -2.9070 -2.9334 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9695000 WRITING COORDINATES TO RESTART FILE AT STEP 9695000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9695000 177.391 -97.1792 77.2855 -97.1798 -182 -195.508 77.2851 -195.507 -78.9344 GPRESSURE: 9695000 210.74 -133.939 186.997 26.1298 -221.508 -191.415 20.5549 -242.38 30.4922 PRESSAVG: 9695000 -29.0834 -41.4496 -11.0233 -41.4496 18.8721 2.31554 -11.0232 2.3155 37.003 GPRESSAVG: 9695000 -28.9665 -41.3686 -11.3075 -41.6748 18.7493 2.70271 -10.3568 2.26989 37.3479 TIMING: 9695000 CPU: 25489.2, 0.00260509/step Wall: 25489.2, 0.00260509/step, 0.220709 hours remaining, 212.117188 MB of memory in use. ENERGY: 9695000 636.6118 1872.9816 1838.7327 105.0819 -213406.6434 18429.0241 0.0000 0.0000 34366.0563 -156158.1550 297.5096 -190524.2113 -156065.2361 298.6271 -27.8478 6.5748 563175.5373 8.9306 9.0436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9695000 WRITING VELOCITIES TO RESTART FILE AT STEP 9695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9696000 -82.0116 14.9137 35.9706 14.9161 -178.994 39.782 35.9713 39.7811 -141.63 GPRESSURE: 9696000 -58.0279 -13.7133 22.1854 25.2165 -135.883 66.4524 71.8918 47.7534 -116.25 PRESSAVG: 9696000 39.5212 -5.28115 -16.7773 -5.28116 -10.2828 -4.85855 -16.7773 -4.85855 -19.3482 GPRESSAVG: 9696000 39.3954 -5.00142 -16.1378 -5.24842 -10.247 -5.18352 -17.1161 -5.09325 -19.3211 TIMING: 9696000 CPU: 25491.8, 0.00259575/step Wall: 25491.8, 0.00259575/step, 0.219197 hours remaining, 212.117188 MB of memory in use. ENERGY: 9696000 656.9684 1860.6974 1832.2818 114.5156 -212839.7013 18033.2407 0.0000 0.0000 34369.5035 -155972.4937 297.5394 -190341.9972 -155876.1848 297.9132 -134.2118 -103.3868 563346.8488 3.2967 3.2758 LDB: ============= START OF LOAD BALANCING ============== 25496 LDB: ============== END OF LOAD BALANCING =============== 25496 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25496 LDB: ============= START OF LOAD BALANCING ============== 25496.2 LDB: Largest compute 5808 load 0.026703 is 22.2% of average load 0.120360 LDB: Average compute 0.001355 is 1.1% of average load 0.120360 LDB: TIME 25496.2 LOAD: AVG 0.12036 MAX 0.165471 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.371 MB LDB: TIME 25496.2 LOAD: AVG 0.12036 MAX 0.165471 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.371 MB LDB: TIME 25496.2 LOAD: AVG 0.12036 MAX 0.165471 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.371 MB LDB: ============== END OF LOAD BALANCING =============== 25496.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25496.2 PRESSURE: 9697000 1.04466 17.6534 10.045 17.6532 -228.776 0.206228 10.0457 0.205151 -159.661 GPRESSURE: 9697000 10.8907 -37.2568 8.90674 -67.1079 -170.074 11.1108 53.5592 -8.17147 -128.433 PRESSAVG: 9697000 -19.9808 -22.2987 12.7062 -22.2987 27.3606 8.60739 12.7062 8.6074 -12.0207 GPRESSAVG: 9697000 -20.0788 -22.6903 12.3102 -22.0574 27.3583 8.3801 12.5588 9.01641 -12.112 TIMING: 9697000 CPU: 25494.4, 0.0025995/step Wall: 25494.4, 0.0025995/step, 0.218791 hours remaining, 211.277344 MB of memory in use. ENERGY: 9697000 641.9279 1858.7169 1854.2467 94.1050 -212810.2268 17937.6387 0.0000 0.0000 34428.4368 -155995.1548 298.0496 -190423.5916 -155903.1506 298.1502 -129.1308 -95.8721 561802.9266 -1.5470 -1.6108 PRESSURE: 9698000 -147.504 199.536 104.459 199.535 -188.86 -37.3607 104.459 -37.3595 -361.529 GPRESSURE: 9698000 -92.1704 180.984 182.729 243.785 -171.006 -0.869637 49.5666 48.1222 -338.956 PRESSAVG: 9698000 -24.3171 7.60032 -3.02982 7.60032 31.6401 -7.12139 -3.02982 -7.12137 -3.27421 GPRESSAVG: 9698000 -24.2471 8.02476 -2.9973 7.25475 31.7224 -7.30427 -2.80122 -7.24485 -3.48734 TIMING: 9698000 CPU: 25497, 0.00259808/step Wall: 25497, 0.00259808/step, 0.21795 hours remaining, 211.476562 MB of memory in use. ENERGY: 9698000 646.4062 1821.4635 1857.0723 118.6457 -212748.3575 17928.8514 0.0000 0.0000 34718.7531 -155657.1653 300.5629 -190375.9184 -155559.7115 299.2152 -232.6311 -200.7107 562477.1920 1.3496 1.3293 PRESSURE: 9699000 -195.484 -39.2884 4.27529 -39.2882 -186.441 -41.8371 4.27521 -41.8383 11.6419 GPRESSURE: 9699000 -115.755 -41.9528 7.28344 -42.7942 -130.411 -63.1024 1.28785 17.6278 -8.95436 PRESSAVG: 9699000 27.4335 33.9752 -11.0761 33.9752 -25.3305 -19.2264 -11.0761 -19.2265 -14.2992 GPRESSAVG: 9699000 27.5194 33.9694 -11.287 34.2622 -25.3311 -18.5919 -11.1004 -19.2695 -14.3469 TIMING: 9699000 CPU: 25499.6, 0.00259677/step Wall: 25499.6, 0.00259677/step, 0.217119 hours remaining, 211.476562 MB of memory in use. ENERGY: 9699000 609.6943 1884.8744 1852.4214 107.4853 -212947.4535 18202.5320 0.0000 0.0000 34510.4141 -155780.0321 298.7593 -190290.4462 -155688.2692 299.3889 -123.4277 -85.0401 564996.2868 -4.0654 -4.0529 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9700000 WRITING COORDINATES TO RESTART FILE AT STEP 9700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9700000 -194.42 41.0685 -63.2409 41.0682 -157.386 2.80486 -63.2415 2.80674 -245.475 GPRESSURE: 9700000 -160.866 90.6619 2.37776 92.9382 -78.6757 18.3716 -39.3076 -23.3398 -261.87 PRESSAVG: 9700000 10.1047 13.1494 -0.884572 13.1494 -22.7735 -7.28476 -0.884562 -7.28473 -15.2462 GPRESSAVG: 9700000 10.3109 13.3327 -0.959364 13.1613 -22.7897 -7.84557 -0.956867 -7.19998 -15.2274 TIMING: 9700000 CPU: 25502.3, 0.0026485/step Wall: 25502.3, 0.0026485/step, 0.220709 hours remaining, 211.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9700000 682.3769 1834.9713 1851.8286 113.4718 -212664.1636 17993.6949 0.0000 0.0000 34653.0774 -155534.7427 299.9944 -190187.8200 -155441.4878 299.4372 -199.0937 -167.1373 563137.0858 -9.3050 -9.2354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700000 LDB: ============= START OF LOAD BALANCING ============== 25506.4 LDB: ============== END OF LOAD BALANCING =============== 25506.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25506.4 LDB: ============= START OF LOAD BALANCING ============== 25506.7 LDB: Largest compute 5809 load 0.026849 is 22.3% of average load 0.120299 LDB: Average compute 0.001360 is 1.1% of average load 0.120299 LDB: TIME 25506.7 LOAD: AVG 0.120299 MAX 0.162918 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 25506.7 LOAD: AVG 0.120299 MAX 0.162918 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: TIME 25506.7 LOAD: AVG 0.120299 MAX 0.162918 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: ============== END OF LOAD BALANCING =============== 25506.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25506.7 PRESSURE: 9701000 -181.467 13.4824 188.704 13.4831 -94.2787 46.2981 188.704 46.2978 -335.218 GPRESSURE: 9701000 -233.533 90.0285 175.234 -22.7522 -29.3069 -63.8989 225.898 114.276 -240.84 PRESSAVG: 9701000 8.52629 13.1244 -8.01873 13.1244 4.31821 9.3423 -8.0187 9.34234 12.5295 GPRESSAVG: 9701000 8.35248 13.2601 -7.89364 12.9595 4.02907 9.41691 -7.70077 9.63404 13.2079 TIMING: 9701000 CPU: 25504.9, 0.00260334/step Wall: 25504.9, 0.00260334/step, 0.216222 hours remaining, 212.046875 MB of memory in use. ENERGY: 9701000 620.8050 1923.3079 1837.9555 123.7846 -212664.7113 18041.0859 0.0000 0.0000 34432.6373 -155685.1353 298.0860 -190117.7726 -155597.2137 299.7452 -203.6543 -167.8934 564054.3548 8.4580 8.5298 PRESSURE: 9702000 7.80422 -8.6712 54.9767 -8.67014 -82.4833 -25.8197 54.976 -25.8194 -104.803 GPRESSURE: 9702000 1.71943 -4.35142 94.4961 5.9062 -64.4086 -14.0272 22.9238 -3.12122 -30.3818 PRESSAVG: 9702000 23.2872 -10.0956 13.1897 -10.0956 -8.37062 -4.38 13.1898 -4.37996 2.46477 GPRESSAVG: 9702000 23.3538 -9.92618 12.9529 -9.39687 -8.452 -4.3361 13.012 -4.39859 2.37787 TIMING: 9702000 CPU: 25507.5, 0.00259417/step Wall: 25507.5, 0.00259417/step, 0.214739 hours remaining, 212.101562 MB of memory in use. ENERGY: 9702000 654.9913 1858.5176 1853.1137 107.8385 -213246.8058 18317.2224 0.0000 0.0000 34643.5727 -155811.5496 299.9121 -190455.1223 -155716.4352 299.0261 -59.8273 -31.0236 562187.8709 5.7938 5.7599 PRESSURE: 9703000 -481.408 -160.594 107.546 -160.595 -125.186 -83.0673 107.547 -83.0685 203.925 GPRESSURE: 9703000 -439.723 -100.83 68.6312 -191.68 -56.8902 -43.8357 129.319 -78.447 199.282 PRESSAVG: 9703000 -33.8887 14.319 -17.4436 14.319 26.1985 5.90995 -17.4436 5.90996 -11.4258 GPRESSAVG: 9703000 -33.9941 13.6817 -17.5841 14.249 26.4606 6.34092 -17.2474 5.56301 -11.7423 TIMING: 9703000 CPU: 25510.1, 0.0025925/step Wall: 25510.1, 0.0025925/step, 0.213881 hours remaining, 212.101562 MB of memory in use. ENERGY: 9703000 646.1559 1888.3420 1829.1584 117.3553 -213347.2000 18204.1605 0.0000 0.0000 34622.3673 -156039.6604 299.7285 -190662.0277 -155946.9633 299.5466 -134.2229 -99.1105 562123.9500 -6.3720 -6.4253 PRESSURE: 9704000 -8.62378 -2.3289 24.4491 -2.32848 -68.0698 62.974 24.4492 62.9739 29.2494 GPRESSURE: 9704000 40.6335 104.268 47.5502 24.14 -10.0149 21.5401 -52.3155 34.9552 14.4285 PRESSAVG: 9704000 -16.096 3.69502 12.6617 3.69501 39.2704 17.9136 12.6616 17.9136 -21.2754 GPRESSAVG: 9704000 -16.2193 4.37704 12.5221 3.49798 39.1258 17.1849 12.2373 18.4593 -21.1043 TIMING: 9704000 CPU: 25512.7, 0.00259125/step Wall: 25512.7, 0.00259125/step, 0.213058 hours remaining, 212.101562 MB of memory in use. ENERGY: 9704000 655.3789 1835.4985 1846.2573 109.0134 -213366.2495 18384.2302 0.0000 0.0000 34498.2589 -156037.6123 298.6541 -190535.8711 -155933.9258 298.2244 -15.8147 15.0157 562472.0661 0.6330 0.6007 LDB: ============= START OF LOAD BALANCING ============== 25516.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25516.8 LDB: =============== DONE WITH MIGRATION ================ 25516.8 LDB: ============= START OF LOAD BALANCING ============== 25517.1 LDB: Largest compute 5808 load 0.026495 is 22.0% of average load 0.120369 LDB: Average compute 0.001360 is 1.1% of average load 0.120369 LDB: TIME 25517.1 LOAD: AVG 0.120369 MAX 0.164519 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25517.1 LOAD: AVG 0.120369 MAX 0.164519 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 25517.1 LOAD: AVG 0.120369 MAX 0.164519 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 25517.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25517.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9705000 WRITING COORDINATES TO RESTART FILE AT STEP 9705000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9705000 142.425 115.318 -17.1177 115.318 -62.0978 29.879 -17.1194 29.8797 216.175 GPRESSURE: 9705000 227.567 121.391 -77.7093 132.217 -61.0766 32.422 -8.60083 2.19207 220.083 PRESSAVG: 9705000 -18.4486 15.1636 -12.0606 15.1636 41.3686 14.9541 -12.0606 14.9541 -1.22872 GPRESSAVG: 9705000 -18.4565 14.7593 -11.6564 15.3545 41.5744 14.7988 -11.8953 14.4771 -1.1974 TIMING: 9705000 CPU: 25515.3, 0.00265298/step Wall: 25515.3, 0.00265298/step, 0.217397 hours remaining, 212.242188 MB of memory in use. ENERGY: 9705000 635.9587 1934.0457 1840.2673 118.4509 -213061.0090 18298.3235 0.0000 0.0000 34606.9968 -155626.9663 299.5954 -190233.9631 -155526.7870 299.0020 98.8340 128.8578 561456.8090 7.2304 7.3068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9705000 WRITING VELOCITIES TO RESTART FILE AT STEP 9705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9706000 -35.1001 17.3512 87.0583 17.3492 -176.557 56.2002 87.058 56.198 -35.533 GPRESSURE: 9706000 38.9515 -3.55902 141.098 51.1223 -161.42 54.8067 -9.48049 118.913 -25.9781 PRESSAVG: 9706000 -33.3412 11.7707 5.48009 11.7706 -10.1547 -6.71158 5.4801 -6.71159 36.2309 GPRESSAVG: 9706000 -33.2872 11.9987 5.59964 11.3822 -10.2106 -6.36715 5.3465 -6.39994 36.402 TIMING: 9706000 CPU: 25517.9, 0.00260625/step Wall: 25517.9, 0.00260625/step, 0.212844 hours remaining, 212.242188 MB of memory in use. ENERGY: 9706000 691.5380 1884.8196 1841.6525 102.4402 -212954.2198 18104.5878 0.0000 0.0000 34642.4194 -155686.7623 299.9021 -190329.1817 -155598.1892 299.5841 -82.3966 -49.4822 561722.3713 -2.4217 -2.3653 PRESSURE: 9707000 9.69542 17.6977 98.5795 17.6974 179.829 45.0215 98.5785 45.0204 36.0556 GPRESSURE: 9707000 46.3137 37.1536 61.2886 63.2364 237.16 -26.0073 100.965 124.264 37.0399 PRESSAVG: 9707000 -23.2313 -19.9069 -6.82066 -19.9069 5.04504 -10.9215 -6.82068 -10.9215 15.6215 GPRESSAVG: 9707000 -23.2602 -20.0914 -6.68481 -19.6876 5.09209 -10.9439 -6.99079 -11.245 15.4339 TIMING: 9707000 CPU: 25520.5, 0.00259077/step Wall: 25520.5, 0.00259077/step, 0.21086 hours remaining, 212.242188 MB of memory in use. ENERGY: 9707000 596.9282 1898.4418 1845.1278 109.1657 -213505.1283 18487.6300 0.0000 0.0000 34579.3506 -155988.4841 299.3561 -190567.8347 -155897.0123 298.7761 75.1933 106.8380 562212.1130 -0.8549 -0.9114 PRESSURE: 9708000 37.031 175.754 -7.67308 175.755 59.5585 118.76 -7.67208 118.76 115.2 GPRESSURE: 9708000 60.4047 199.911 50.1691 139.83 77.192 157.357 -26.6979 77.258 161.79 PRESSAVG: 9708000 10.0843 3.97341 -25.3021 3.97344 -10.4449 -11.6131 -25.3021 -11.6131 9.12779 GPRESSAVG: 9708000 9.97773 3.85597 -25.664 3.37268 -10.4537 -11.4472 -25.264 -11.8819 9.10291 TIMING: 9708000 CPU: 25523.1, 0.00258023/step Wall: 25523.1, 0.00258023/step, 0.209285 hours remaining, 212.242188 MB of memory in use. ENERGY: 9708000 658.0268 1916.2668 1813.6588 95.3695 -213240.6647 18175.0212 0.0000 0.0000 34347.7654 -156234.5562 297.3512 -190582.3216 -156143.1526 298.4143 70.5964 99.7956 561006.4065 2.9224 2.8757 LDB: ============= START OF LOAD BALANCING ============== 25527.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25527.2 LDB: =============== DONE WITH MIGRATION ================ 25527.2 LDB: ============= START OF LOAD BALANCING ============== 25527.5 LDB: Largest compute 5809 load 0.027329 is 22.7% of average load 0.120332 LDB: Average compute 0.001355 is 1.1% of average load 0.120332 LDB: TIME 25527.5 LOAD: AVG 0.120332 MAX 0.1653 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.105 MB LDB: TIME 25527.5 LOAD: AVG 0.120332 MAX 0.1653 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.309 MB LDB: TIME 25527.5 LOAD: AVG 0.120332 MAX 0.1653 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.309 MB LDB: ============== END OF LOAD BALANCING =============== 25527.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25527.5 PRESSURE: 9709000 -143.123 184.587 93.7209 184.587 -132.939 -189.571 93.7204 -189.571 -65.8196 GPRESSURE: 9709000 -43.8448 183.752 -12.541 116.945 -158.857 -337.353 113.903 -155.974 -37.1436 PRESSAVG: 9709000 7.54163 -17.1107 -10.5648 -17.1107 21.0432 8.48891 -10.5647 8.4889 -19.9492 GPRESSAVG: 9709000 7.55427 -17.1714 -11.3733 -16.591 21.009 7.80993 -9.96402 8.76668 -19.9998 TIMING: 9709000 CPU: 25525.7, 0.00260003/step Wall: 25525.7, 0.00260003/step, 0.210169 hours remaining, 211.332031 MB of memory in use. ENERGY: 9709000 617.7425 1807.8447 1841.4292 102.0226 -213195.7167 18089.8438 0.0000 0.0000 34618.7265 -156118.1075 299.6970 -190736.8340 -156026.2867 298.4562 -113.9608 -79.9485 562959.7337 2.8785 2.8545 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9710000 WRITING COORDINATES TO RESTART FILE AT STEP 9710000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9710000 -123.834 90.7214 -67.668 90.7219 -90.1795 54.9563 -67.6679 54.9562 -397.536 GPRESSURE: 9710000 -84.8374 100.454 -121.335 64.034 -59.8456 118.975 -45.6137 47.2128 -374.618 PRESSAVG: 9710000 -7.06975 21.1352 -7.82949 21.1352 -25.6536 -3.50539 -7.82947 -3.5054 28.8646 GPRESSAVG: 9710000 -7.011 21.1368 -7.06714 20.8011 -25.992 -3.24682 -8.27233 -3.35913 28.947 TIMING: 9710000 CPU: 25528.3, 0.00260482/step Wall: 25528.3, 0.00260482/step, 0.209833 hours remaining, 211.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9710000 633.1897 1876.2193 1825.9367 107.7810 -212903.1861 17871.5048 0.0000 0.0000 34466.9690 -156121.5856 298.3832 -190588.5546 -156024.5684 297.7929 -203.8499 -173.1003 561775.2992 -1.2862 -1.3520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9710000 WRITING VELOCITIES TO RESTART FILE AT STEP 9710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9711000 95.6683 -15.5434 118.471 -15.5435 -193.492 94.29 118.472 94.2893 -85.4825 GPRESSURE: 9711000 65.8379 29.6206 47.8675 -6.07775 -137.509 128.62 132.479 80.9742 -11.3246 PRESSAVG: 9711000 16.0178 15.7042 -31.0302 15.7042 -10.2204 4.46709 -31.0302 4.46708 20.2366 GPRESSAVG: 9711000 15.8514 15.6792 -31.0751 15.8661 -9.80656 4.81338 -30.4888 3.80033 20.3048 TIMING: 9711000 CPU: 25530.9, 0.00260383/step Wall: 25530.9, 0.00260383/step, 0.20903 hours remaining, 211.527344 MB of memory in use. ENERGY: 9711000 631.0863 1850.8505 1838.2002 101.4633 -213029.9954 18169.4846 0.0000 0.0000 34511.5142 -155927.3962 298.7688 -190438.9104 -155830.6944 298.0974 -61.1022 -27.6652 562788.6286 8.6780 8.7832 PRESSURE: 9712000 -130.602 -48.3684 95.9907 -48.3688 -70.9314 -41.33 95.9884 -41.332 -61.6102 GPRESSURE: 9712000 -58.9681 -49.9402 124.377 -147.285 -33.8203 -101.043 52.9255 35.6267 -70.0618 PRESSAVG: 9712000 -45.9487 15.5138 23.6729 15.5138 44.1037 15.8729 23.673 15.873 15.1449 GPRESSAVG: 9712000 -45.8387 15.2728 23.3669 15.5256 44.0484 15.5272 23.2971 16.4831 15.1247 TIMING: 9712000 CPU: 25533.5, 0.00259508/step Wall: 25533.5, 0.00259508/step, 0.207607 hours remaining, 211.527344 MB of memory in use. ENERGY: 9712000 620.5645 1820.3382 1847.1554 99.1693 -213117.7101 18199.2801 0.0000 0.0000 34556.4695 -155974.7331 299.1580 -190531.2026 -155883.5289 298.6199 -87.7145 -54.2834 561630.5179 4.4333 4.4448 LDB: ============= START OF LOAD BALANCING ============== 25537.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25537.6 LDB: =============== DONE WITH MIGRATION ================ 25537.6 LDB: ============= START OF LOAD BALANCING ============== 25537.9 LDB: Largest compute 5808 load 0.026985 is 22.4% of average load 0.120240 LDB: Average compute 0.001357 is 1.1% of average load 0.120240 LDB: TIME 25537.9 LOAD: AVG 0.12024 MAX 0.166283 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 25537.9 LOAD: AVG 0.12024 MAX 0.166283 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: TIME 25537.9 LOAD: AVG 0.12024 MAX 0.166283 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: ============== END OF LOAD BALANCING =============== 25537.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25537.9 PRESSURE: 9713000 119.689 -30.9262 40.1873 -30.9267 -48.4282 40.1073 40.1884 40.106 351.5 GPRESSURE: 9713000 130.217 -88.1961 33.2191 -26.6019 -40.8611 36.7614 57.6385 -53.7885 428.364 PRESSAVG: 9713000 29.6452 8.56257 -0.675541 8.56261 -3.16399 24.1102 -0.675563 24.1102 -32.2435 GPRESSAVG: 9713000 29.6848 8.91429 -0.183129 9.0581 -3.3959 23.985 -0.427675 24.1548 -32.2521 TIMING: 9713000 CPU: 25536.1, 0.00260756/step Wall: 25536.1, 0.00260756/step, 0.207881 hours remaining, 212.578125 MB of memory in use. ENERGY: 9713000 629.4882 1858.5143 1840.0327 112.1134 -212821.6922 18243.6428 0.0000 0.0000 34490.8566 -155647.0441 298.5900 -190137.9007 -155554.7937 298.9628 140.9202 172.5734 562550.1043 -1.9207 -1.9877 PRESSURE: 9714000 -34.6637 70.0034 -149.651 70.0032 -117.251 95.5606 -149.651 95.562 -45.4471 GPRESSURE: 9714000 -36.0483 78.9751 -43.5017 55.2338 -107.678 10.803 -144.187 142.039 39.2629 PRESSAVG: 9714000 33.1128 48.4248 -14.5212 48.4248 -21.4647 6.29614 -14.5213 6.29616 -0.346139 GPRESSAVG: 9714000 33.0258 48.266 -14.7904 47.9503 -21.4749 6.21465 -14.2577 6.51525 -0.257277 TIMING: 9714000 CPU: 25538.7, 0.00259296/step Wall: 25538.7, 0.00259296/step, 0.205996 hours remaining, 212.578125 MB of memory in use. ENERGY: 9714000 640.5495 1836.5935 1863.9476 91.7457 -212543.4090 18076.9332 0.0000 0.0000 34492.4641 -155541.1755 298.6039 -190033.6396 -155448.9810 299.7841 -65.7874 -34.8213 563926.3541 3.7673 3.7646 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9715000 WRITING COORDINATES TO RESTART FILE AT STEP 9715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9715000 -223.223 -146.034 -47.2371 -146.035 219.815 -50.7382 -47.2368 -50.7386 12.8535 GPRESSURE: 9715000 -161.013 -186.44 -17.3491 -53.3667 235.817 -136.257 -55.0177 25.9049 28.7729 PRESSAVG: 9715000 -19.3419 6.86961 -0.952556 6.86958 15.2335 3.68449 -0.952559 3.68443 15.7714 GPRESSAVG: 9715000 -19.4137 6.86712 -1.06478 7.00788 15.2254 3.73367 -1.23 3.48162 15.5458 TIMING: 9715000 CPU: 25541.7, 0.00296324/step Wall: 25541.7, 0.00296324/step, 0.23459 hours remaining, 212.578125 MB of memory in use. ENERGY: 9715000 656.9363 1873.9584 1830.0398 98.2308 -213087.5667 18140.5483 0.0000 0.0000 34632.6351 -155855.2179 299.8174 -190487.8531 -155765.7629 300.1319 3.1484 34.5258 560613.6538 3.8877 3.7858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9715000 PRESSURE: 9716000 126.83 -208.486 -54.4116 -208.487 -102.448 35.0543 -54.4104 35.0541 143.675 GPRESSURE: 9716000 114.014 -152.53 -35.2959 -188.041 -39.0025 71.2512 -80.3692 70.4253 172.783 PRESSAVG: 9716000 4.77588 -10.0206 -19.0848 -10.0206 25.1646 -22.3588 -19.0848 -22.3587 -11.1244 GPRESSAVG: 9716000 4.93782 -10.0279 -18.6401 -9.94843 24.8974 -22.1619 -19.2398 -22.3244 -11.0866 TIMING: 9716000 CPU: 25544.3, 0.00260097/step Wall: 25544.3, 0.00260097/step, 0.205188 hours remaining, 212.578125 MB of memory in use. ENERGY: 9716000 651.6212 1808.6181 1839.0441 101.1923 -213402.4597 18364.7519 0.0000 0.0000 34511.1114 -156126.1207 298.7653 -190637.2321 -156038.1391 298.2056 56.0188 82.5983 560538.9861 6.2720 6.2495 LDB: ============= START OF LOAD BALANCING ============== 25548.4 LDB: ============== END OF LOAD BALANCING =============== 25548.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25548.4 LDB: ============= START OF LOAD BALANCING ============== 25548.7 LDB: Largest compute 5808 load 0.026474 is 22.0% of average load 0.120354 LDB: Average compute 0.001361 is 1.1% of average load 0.120354 LDB: TIME 25548.7 LOAD: AVG 0.120354 MAX 0.165965 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.59 MB LDB: TIME 25548.7 LOAD: AVG 0.120354 MAX 0.165965 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: TIME 25548.7 LOAD: AVG 0.120354 MAX 0.165965 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: ============== END OF LOAD BALANCING =============== 25548.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25548.7 PRESSURE: 9717000 28.8948 3.57808 52.6656 3.57795 -159.018 94.5232 52.6646 94.5229 18.3631 GPRESSURE: 9717000 83.4898 -110.821 153.143 0.654532 -114.792 34.6158 -1.13549 142.04 25.0326 PRESSAVG: 9717000 0.880017 8.15156 -24.2018 8.15156 -13.2075 -39.1553 -24.2018 -39.1553 32.8303 GPRESSAVG: 9717000 0.76345 8.10705 -24.7872 7.96091 -13.0099 -39.1937 -24.0483 -39.1553 32.656 TIMING: 9717000 CPU: 25546.9, 0.00260813/step Wall: 25546.9, 0.00260813/step, 0.205028 hours remaining, 211.656250 MB of memory in use. ENERGY: 9717000 638.4750 1882.7742 1828.1523 110.9386 -213158.8931 18173.9389 0.0000 0.0000 34378.3720 -156146.2421 297.6162 -190524.6141 -156054.2460 298.2831 -37.2533 -2.0898 561853.2279 6.8343 6.8032 PRESSURE: 9718000 -250.819 -113.981 32.1261 -113.98 -390.347 -67.2641 32.127 -67.2638 -198.179 GPRESSURE: 9718000 -250.376 -58.9465 -27.6499 -80.4734 -344.196 -158.619 98.4426 14.8446 -143.287 PRESSAVG: 9718000 -1.04218 -22.5646 43.2094 -22.5646 30.335 -1.74359 43.2094 -1.74358 -41.4404 GPRESSAVG: 9718000 -1.23922 -22.893 43.4946 -22.5396 30.4071 -2.19472 43.1459 -1.72495 -41.2646 TIMING: 9718000 CPU: 25549.5, 0.00259156/step Wall: 25549.5, 0.00259156/step, 0.203005 hours remaining, 211.656250 MB of memory in use. ENERGY: 9718000 633.2992 1884.0525 1844.0015 113.0873 -212621.5283 17861.9634 0.0000 0.0000 34246.6039 -156038.5205 296.4755 -190285.1244 -155942.3494 298.5019 -279.7818 -245.9528 563235.4092 -4.0492 -4.0322 PRESSURE: 9719000 -193.991 15.3479 128.133 15.3477 -4.98648 58.1729 128.134 58.1729 -407.072 GPRESSURE: 9719000 -179.615 94.2637 76.0939 -29.8301 58.3055 52.0536 175.656 80.1864 -381.839 PRESSAVG: 9719000 -8.34854 2.40226 -2.37657 2.40226 21.759 12.4721 -2.37658 12.4722 -21.7 GPRESSAVG: 9719000 -8.08139 2.37397 -2.59888 2.17674 21.512 12.2939 -2.26399 13.0401 -21.8482 TIMING: 9719000 CPU: 25552.1, 0.00259469/step Wall: 25552.1, 0.00259469/step, 0.20253 hours remaining, 211.656250 MB of memory in use. ENERGY: 9719000 674.2448 1889.6006 1850.9503 107.3723 -213204.0275 17941.4835 0.0000 0.0000 34718.6539 -156021.7220 300.5621 -190740.3759 -155932.7857 298.9154 -202.0165 -167.7161 560939.9009 -2.7632 -2.8058 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9720000 WRITING COORDINATES TO RESTART FILE AT STEP 9720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9720000 245.371 -85.046 115.799 -85.0441 -58.8203 -175.364 115.799 -175.364 162.945 GPRESSURE: 9720000 273.27 -94.4288 107.396 -49.0386 -46.4262 -189.219 164.478 -158.24 218.798 PRESSAVG: 9720000 -6.56162 -3.73075 7.8928 -3.73075 -7.77112 -0.367349 7.89281 -0.367376 41.7695 GPRESSAVG: 9720000 -6.62865 -3.90354 8.14137 -3.73149 -7.76271 -0.0560853 7.81526 -1.01687 42.1145 TIMING: 9720000 CPU: 25554.7, 0.00262784/step Wall: 25554.7, 0.00262784/step, 0.204388 hours remaining, 211.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9720000 674.5307 1896.6596 1835.5314 130.0832 -213113.5811 18408.8262 0.0000 0.0000 34739.5229 -155428.4271 300.7427 -190167.9500 -155340.6956 298.8890 116.4984 148.5473 561413.6261 9.1456 9.2411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9720000 LDB: ============= START OF LOAD BALANCING ============== 25558.8 LDB: ============== END OF LOAD BALANCING =============== 25558.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25558.8 LDB: ============= START OF LOAD BALANCING ============== 25559.1 LDB: Largest compute 5809 load 0.026401 is 21.9% of average load 0.120375 LDB: Average compute 0.001358 is 1.1% of average load 0.120375 LDB: TIME 25559.1 LOAD: AVG 0.120375 MAX 0.168513 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25559.1 LOAD: AVG 0.120375 MAX 0.168513 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 25559.1 LOAD: AVG 0.120375 MAX 0.168513 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25559.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25559.1 PRESSURE: 9721000 104.793 124.769 -87.332 124.769 136.862 55.5027 -87.3326 55.5039 -130.812 GPRESSURE: 9721000 42.6093 169.166 -79.8641 76.7378 188.415 9.30283 -62.7168 116.653 -38.8239 PRESSAVG: 9721000 -43.7988 -13.0423 8.67126 -13.0423 17.9858 -22.9796 8.67127 -22.9796 20.5074 GPRESSAVG: 9721000 -43.9205 -12.5291 8.45984 -13.0092 17.8397 -23.0382 8.82593 -23.104 20.6456 TIMING: 9721000 CPU: 25557.3, 0.00261519/step Wall: 25557.3, 0.00261519/step, 0.202677 hours remaining, 210.253906 MB of memory in use. ENERGY: 9721000 641.8092 1856.5098 1836.2966 98.3973 -212972.8057 18148.9110 0.0000 0.0000 34763.3790 -155627.5027 300.9492 -190390.8817 -155532.7110 299.6698 36.9477 64.0670 562842.0553 -1.7685 -1.8117 PRESSURE: 9722000 -188.161 -29.4342 28.665 -29.434 -44.3906 32.0159 28.6653 32.0164 82.6818 GPRESSURE: 9722000 -194.123 -33.1012 7.45568 -79.4821 9.01689 62.6527 56.6343 80.7124 137.665 PRESSAVG: 9722000 -35.5127 19.1956 -9.33398 19.1956 45.9556 10.64 -9.33394 10.6401 0.00160943 GPRESSAVG: 9722000 -35.1961 18.6788 -9.2507 19.2357 45.9065 10.5611 -9.43925 10.7372 -0.0660984 TIMING: 9722000 CPU: 25559.9, 0.00259547/step Wall: 25559.9, 0.00259547/step, 0.200428 hours remaining, 210.453125 MB of memory in use. ENERGY: 9722000 647.0685 1879.1528 1848.6000 109.3186 -212911.9224 18158.7519 0.0000 0.0000 34399.7923 -155869.2383 297.8016 -190269.0306 -155780.7671 298.9655 -49.9567 -15.8135 560650.6296 3.4815 3.5481 PRESSURE: 9723000 -17.8014 -139.194 -12.1928 -139.193 -159.007 -2.39879 -12.1918 -2.39741 34.0782 GPRESSURE: 9723000 48.9325 -125.328 -6.33323 -180.11 -123.321 42.1452 -24.992 -1.19601 33.6338 PRESSAVG: 9723000 -4.67538 -51.9879 -13.3395 -51.9879 -1.78929 -26.1683 -13.3395 -26.1683 8.27312 GPRESSAVG: 9723000 -4.69237 -51.889 -13.5102 -51.9562 -1.66931 -25.9581 -13.1309 -26.5475 8.02801 TIMING: 9723000 CPU: 25562.5, 0.00259912/step Wall: 25562.5, 0.00259912/step, 0.199988 hours remaining, 210.453125 MB of memory in use. ENERGY: 9723000 658.7868 1878.5055 1843.6045 119.8313 -213003.2288 18231.2045 0.0000 0.0000 34521.3627 -155749.9335 298.8541 -190271.2962 -155653.8230 298.1845 -47.5767 -13.5850 562334.9355 0.6028 0.5554 PRESSURE: 9724000 -275.957 25.9246 76.0741 25.9255 152.126 -19.1859 76.0744 -19.1854 -56.4502 GPRESSURE: 9724000 -245.111 14.6046 -3.24317 -44.0498 149.06 9.70066 140.315 19.1 19.5188 PRESSAVG: 9724000 -30.7569 -19.0095 -32.6246 -19.0095 27.6694 -45.0295 -32.6246 -45.0295 7.39945 GPRESSAVG: 9724000 -30.8365 -18.9734 -32.479 -18.9009 27.4876 -45.4835 -32.6892 -45.0315 7.45062 TIMING: 9724000 CPU: 25565.1, 0.00259724/step Wall: 25565.1, 0.00259724/step, 0.199122 hours remaining, 210.453125 MB of memory in use. ENERGY: 9724000 641.8741 1867.9942 1867.7288 112.0482 -212664.3452 18068.2967 0.0000 0.0000 34337.9922 -155768.4109 297.2666 -190106.4031 -155672.7559 299.2824 -60.0938 -25.5109 564501.1211 1.4373 1.3672 LDB: ============= START OF LOAD BALANCING ============== 25569.2 LDB: ============== END OF LOAD BALANCING =============== 25569.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25569.2 LDB: ============= START OF LOAD BALANCING ============== 25569.5 LDB: Largest compute 5808 load 0.027538 is 22.9% of average load 0.120447 LDB: Average compute 0.001355 is 1.1% of average load 0.120447 LDB: TIME 25569.5 LOAD: AVG 0.120447 MAX 0.164446 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 25569.5 LOAD: AVG 0.120447 MAX 0.164446 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: TIME 25569.5 LOAD: AVG 0.120447 MAX 0.164446 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: ============== END OF LOAD BALANCING =============== 25569.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25569.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9725000 WRITING COORDINATES TO RESTART FILE AT STEP 9725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9725000 98.1647 8.47303 -192.833 8.4727 139.269 -6.09874 -192.833 -6.09903 2.72559 GPRESSURE: 9725000 141.319 -16.3788 -219.401 69.5039 164.853 -2.33888 -194.299 24.4183 38.2201 PRESSAVG: 9725000 -7.41075 -7.78945 -26.8756 -7.78948 3.25827 -12.9471 -26.8756 -12.9471 22.3272 GPRESSAVG: 9725000 -7.44506 -7.63937 -26.8168 -7.84764 3.40152 -12.304 -26.846 -13.1762 22.2852 TIMING: 9725000 CPU: 25569.1, 0.0040028/step Wall: 25569.1, 0.0040028/step, 0.305769 hours remaining, 211.277344 MB of memory in use. ENERGY: 9725000 643.4772 1898.1878 1850.8129 99.9550 -212934.1697 18380.1462 0.0000 0.0000 34392.2242 -155669.3665 297.7361 -190061.5907 -155573.0160 298.6372 80.0529 114.7974 562889.4930 6.0583 6.0805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9725000 PRESSURE: 9726000 -109.787 52.5443 -16.5768 52.5434 -317.841 0.959881 -16.5768 0.958569 57.6499 GPRESSURE: 9726000 -61.1015 85.901 -14.8657 -45.5317 -283.602 -16.332 -101.819 9.82013 83.5443 PRESSAVG: 9726000 7.34176 -13.0937 9.51468 -13.0937 16.8619 -4.55501 9.51469 -4.55496 -2.76285 GPRESSAVG: 9726000 7.55003 -13.244 9.46672 -13.3175 16.7933 -4.84687 9.37065 -3.81918 -3.0579 TIMING: 9726000 CPU: 25571.7, 0.00259197/step Wall: 25571.7, 0.00259197/step, 0.197277 hours remaining, 211.277344 MB of memory in use. ENERGY: 9726000 671.0928 1891.4770 1842.9679 98.9499 -212660.9109 17994.2925 0.0000 0.0000 34539.7008 -155622.4299 299.0128 -190162.1307 -155527.3695 299.7382 -123.3262 -87.0531 562521.2118 7.1469 7.0951 PRESSURE: 9727000 -256.838 66.2037 -108.597 66.2029 -373.618 8.69974 -108.596 8.69848 22.3331 GPRESSURE: 9727000 -244.76 134.981 -123.927 96.9193 -281.595 24.7099 -96.1287 -4.57734 15.6072 PRESSAVG: 9727000 -27.5828 -17.0731 16.2591 -17.073 -9.37748 0.776861 16.2591 0.776863 39.2777 GPRESSAVG: 9727000 -27.7765 -17.1968 15.917 -16.5905 -9.34688 0.693291 16.1779 0.783449 39.6177 TIMING: 9727000 CPU: 25574.3, 0.00259206/step Wall: 25574.3, 0.00259206/step, 0.196565 hours remaining, 211.480469 MB of memory in use. ENERGY: 9727000 643.1422 1794.1810 1842.7534 101.7618 -213019.0557 18149.6245 0.0000 0.0000 34567.9489 -155919.6440 299.2574 -190487.5929 -155825.0973 298.8209 -202.7076 -170.2493 563999.5545 0.7724 0.8314 PRESSURE: 9728000 -139.065 -49.6437 4.95901 -49.6434 -5.15633 -173.7 4.95885 -173.701 87.711 GPRESSURE: 9728000 -157.665 -59.9529 84.0671 -44.4531 11.2228 -96.8784 -14.5157 -214.083 177.57 PRESSAVG: 9728000 20.143 3.40115 -12.8196 3.40114 -23.1849 1.54385 -12.8196 1.54384 5.89104 GPRESSAVG: 9728000 20.1489 3.63056 -12.6911 2.88686 -23.2047 1.53919 -12.8784 1.13832 6.17373 TIMING: 9728000 CPU: 25576.9, 0.00259877/step Wall: 25576.9, 0.00259877/step, 0.196351 hours remaining, 211.683594 MB of memory in use. ENERGY: 9728000 642.1406 1845.9122 1834.6134 110.4584 -212927.7941 18039.3936 0.0000 0.0000 34582.9463 -155872.3295 299.3872 -190455.2759 -155776.9616 298.6326 -18.8368 10.3760 560431.9654 0.9497 1.0393 LDB: ============= START OF LOAD BALANCING ============== 25581 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25581 LDB: =============== DONE WITH MIGRATION ================ 25581 LDB: ============= START OF LOAD BALANCING ============== 25581.3 LDB: Largest compute 5808 load 0.026512 is 22.0% of average load 0.120322 LDB: Average compute 0.001356 is 1.1% of average load 0.120322 LDB: TIME 25581.3 LOAD: AVG 0.120322 MAX 0.167706 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 25581.3 LOAD: AVG 0.120322 MAX 0.167706 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212 MB LDB: TIME 25581.3 LOAD: AVG 0.120322 MAX 0.167706 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212 MB LDB: ============== END OF LOAD BALANCING =============== 25581.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25581.3 PRESSURE: 9729000 110.323 248.136 -16.109 248.137 -309.68 140.906 -16.1093 140.904 102.691 GPRESSURE: 9729000 119.639 164.54 -1.5746 217.165 -205.268 6.70462 -68.5042 147.6 88.4342 PRESSAVG: 9729000 1.64399 -5.00948 33.5848 -5.0095 4.41956 1.4505 33.5849 1.4505 1.49166 GPRESSAVG: 9729000 1.76431 -5.08476 33.6252 -4.92225 4.53788 1.32859 33.2829 1.25075 1.27736 TIMING: 9729000 CPU: 25579.5, 0.00260597/step Wall: 25579.5, 0.00260597/step, 0.196171 hours remaining, 211.464844 MB of memory in use. ENERGY: 9729000 606.8365 1817.9623 1831.0569 108.2178 -212674.2247 17961.8400 0.0000 0.0000 34667.0993 -155681.2120 300.1157 -190348.3113 -155580.3013 298.7708 -32.2223 0.9351 561177.7719 2.5184 2.5265 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9730000 WRITING COORDINATES TO RESTART FILE AT STEP 9730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9730000 166.511 -58.0976 -37.5055 -58.0993 -23.9296 30.9594 -37.5062 30.9598 -131.413 GPRESSURE: 9730000 140.168 14.0073 -101.329 -44.7809 21.0392 -12.9085 37.1962 61.0825 -65.0861 PRESSAVG: 9730000 20.7677 1.05559 16.36 1.05553 -9.11024 -9.13737 16.36 -9.13733 -10.2407 GPRESSAVG: 9730000 20.3736 1.27659 16.0581 1.04644 -8.93044 -8.69364 17.0602 -8.88843 -9.98281 TIMING: 9730000 CPU: 25582.2, 0.00267239/step Wall: 25582.2, 0.00267239/step, 0.200429 hours remaining, 211.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9730000 673.1369 1905.3266 1849.3722 105.4367 -213306.9934 18509.2288 0.0000 0.0000 34685.9068 -155578.5855 300.2786 -190264.4924 -155483.7093 299.1273 3.7225 32.0403 563729.4108 0.4722 0.4868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9730000 PRESSURE: 9731000 -9.38945 -126.344 81.2356 -126.344 -101.868 148.902 81.2353 148.904 -4.63306 GPRESSURE: 9731000 12.512 -62.2329 70.7689 -204.012 -83.4251 174.125 59.7867 85.6796 60.3749 PRESSAVG: 9731000 -24.3851 -3.36563 5.95337 -3.36563 -18.2399 -0.473157 5.95332 -0.473142 59.9318 GPRESSAVG: 9731000 -24.0652 -3.3169 5.73602 -3.26408 -18.4609 -0.352779 5.95104 -0.536883 59.9787 TIMING: 9731000 CPU: 25584.7, 0.00258775/step Wall: 25584.7, 0.00258775/step, 0.193362 hours remaining, 211.808594 MB of memory in use. ENERGY: 9731000 661.7472 1897.0678 1856.8652 109.7064 -212964.3047 18165.3148 0.0000 0.0000 34633.4141 -155640.1892 299.8241 -190273.6034 -155549.7877 299.8945 -38.6300 -3.5127 561381.2681 5.7689 5.8175 PRESSURE: 9732000 -348.03 186.275 124.701 186.277 -167.45 -128.639 124.702 -128.639 -203.362 GPRESSURE: 9732000 -270.736 259.493 52.2585 110.099 -155.438 -158.024 173.168 -21.0624 -195.672 PRESSAVG: 9732000 -4.0611 -43.0219 17.848 -43.0218 -8.7299 -23.2748 17.848 -23.2748 -2.77016 GPRESSAVG: 9732000 -3.89439 -43.2051 18.0241 -43.1681 -8.6871 -23.5152 17.5762 -22.9694 -2.97689 TIMING: 9732000 CPU: 25587.3, 0.00259466/step Wall: 25587.3, 0.00259466/step, 0.193158 hours remaining, 211.808594 MB of memory in use. ENERGY: 9732000 642.1064 1890.8319 1860.2563 101.8884 -212721.6811 17863.4320 0.0000 0.0000 34689.3311 -155673.8351 300.3082 -190363.1662 -155581.5098 299.3115 -239.6141 -207.2820 562865.8771 -5.1871 -5.1861 LDB: ============= START OF LOAD BALANCING ============== 25591.5 LDB: ============== END OF LOAD BALANCING =============== 25591.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25591.5 LDB: ============= START OF LOAD BALANCING ============== 25591.7 LDB: Largest compute 5808 load 0.027531 is 22.9% of average load 0.120284 LDB: Average compute 0.001361 is 1.1% of average load 0.120284 LDB: TIME 25591.7 LOAD: AVG 0.120284 MAX 0.167961 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25591.7 LOAD: AVG 0.120284 MAX 0.167961 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: TIME 25591.7 LOAD: AVG 0.120284 MAX 0.167961 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25591.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25591.8 PRESSURE: 9733000 -341.406 64.3832 -21.3368 64.3831 -135.566 -189.338 -21.3361 -189.339 -257.371 GPRESSURE: 9733000 -239.188 122.648 47.9623 24.7196 -142.084 -133.414 -33.8642 -267.478 -263.975 PRESSAVG: 9733000 -39.9269 21.3943 9.4564 21.3942 36.7507 -22.1839 9.45644 -22.1839 0.64963 GPRESSAVG: 9733000 -39.9213 21.6441 9.50632 21.1234 36.8591 -22.2422 10.1891 -21.8329 0.486312 TIMING: 9733000 CPU: 25589.9, 0.00261342/step Wall: 25589.9, 0.00261342/step, 0.193829 hours remaining, 210.964844 MB of memory in use. ENERGY: 9733000 677.4115 1859.5164 1871.9104 113.4859 -212940.7540 18013.4635 0.0000 0.0000 34218.4480 -156186.5183 296.2317 -190404.9663 -156098.5316 298.4952 -244.7809 -215.0826 562316.2825 -0.8422 -0.8587 PRESSURE: 9734000 56.7304 57.9554 52.1184 57.9554 203.352 -88.1367 52.1198 -88.1357 -70.0209 GPRESSURE: 9734000 103.085 96.749 193.492 -2.00106 219.024 -85.6864 -31.0089 -193.954 -35.5606 PRESSAVG: 9734000 22.6157 16.226 -21.5758 16.226 -1.50319 15.4982 -21.5758 15.4982 -12.7388 GPRESSAVG: 9734000 22.6404 16.2706 -21.7126 16.4044 -1.62532 15.5496 -22.2565 15.1287 -12.3494 TIMING: 9734000 CPU: 25592.5, 0.00259299/step Wall: 25592.5, 0.00259299/step, 0.191593 hours remaining, 210.964844 MB of memory in use. ENERGY: 9734000 670.1841 1850.3606 1859.6285 109.0562 -213633.4604 18397.1404 0.0000 0.0000 34650.5076 -156096.5829 299.9721 -190747.0905 -155994.2373 297.7154 63.3540 95.5163 559753.5569 2.7912 2.8885 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9735000 WRITING COORDINATES TO RESTART FILE AT STEP 9735000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9735000 -61.2727 16.6532 44.6909 16.6542 -3.73938 -155.692 44.6916 -155.692 65.2383 GPRESSURE: 9735000 -46.0903 26.8644 26.0508 -54.9756 22.0096 -64.265 113.517 -269.941 134.339 PRESSAVG: 9735000 -9.59658 -12.4361 -1.5306 -12.4361 35.7006 24.5709 -1.5306 24.5709 -28.7104 GPRESSAVG: 9735000 -9.63302 -12.8058 -1.56255 -12.5496 35.7525 24.7012 -1.74979 25.0051 -28.7813 TIMING: 9735000 CPU: 25595.2, 0.0026254/step Wall: 25595.2, 0.0026254/step, 0.193259 hours remaining, 210.964844 MB of memory in use. ENERGY: 9735000 625.4542 1869.7328 1834.5718 99.4071 -213294.8516 18243.6981 0.0000 0.0000 34378.7335 -156243.2543 297.6193 -190621.9877 -156153.1452 298.3290 0.0754 36.7527 560653.3803 -0.8688 -0.8873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9735000 WRITING VELOCITIES TO RESTART FILE AT STEP 9735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9736000 -185.899 -44.0452 160.974 -44.0444 -237.353 35.1059 160.975 35.1047 138.217 GPRESSURE: 9736000 -103.422 4.05882 110.262 -30.7096 -243.128 85.1995 128.85 33.4024 151.243 PRESSAVG: 9736000 -18.8006 -20.8864 18.514 -20.8863 24.5021 32.1486 18.514 32.1487 -3.1401 GPRESSAVG: 9736000 -18.7129 -21.0544 18.2169 -21.02 24.4567 32.235 18.9064 32.0221 -3.13719 TIMING: 9736000 CPU: 25597.8, 0.00260043/step Wall: 25597.8, 0.00260043/step, 0.190698 hours remaining, 210.964844 MB of memory in use. ENERGY: 9736000 693.9479 1894.2154 1838.5049 100.4141 -213123.3522 18080.7908 0.0000 0.0000 34341.4095 -156174.0696 297.2962 -190515.4791 -156083.2883 297.8994 -95.0119 -65.1025 563411.0793 0.8538 0.8689 LDB: ============= START OF LOAD BALANCING ============== 25601.9 LDB: ============== END OF LOAD BALANCING =============== 25601.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25601.9 LDB: ============= START OF LOAD BALANCING ============== 25602.2 LDB: Largest compute 5808 load 0.026032 is 21.6% of average load 0.120314 LDB: Average compute 0.001357 is 1.1% of average load 0.120314 LDB: TIME 25602.2 LOAD: AVG 0.120314 MAX 0.167351 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25602.2 LOAD: AVG 0.120314 MAX 0.167351 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 25602.2 LOAD: AVG 0.120314 MAX 0.167351 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25602.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25602.2 PRESSURE: 9737000 89.3751 40.0183 -195.994 40.0174 -13.8954 77.77 -195.995 77.7699 204.295 GPRESSURE: 9737000 154.781 96.2342 -145.105 -23.4119 58.1775 45.0943 -165.656 94.7013 172.548 PRESSAVG: 9737000 -9.34878 -1.66858 6.64885 -1.66855 37.52 -1.91874 6.64884 -1.9188 -4.51491 GPRESSAVG: 9737000 -9.58809 -1.85853 7.00437 -1.34742 37.6567 -2.23407 6.91978 -2.05943 -4.5765 TIMING: 9737000 CPU: 25600.4, 0.00260927/step Wall: 25600.4, 0.00260927/step, 0.190622 hours remaining, 212.238281 MB of memory in use. ENERGY: 9737000 660.5934 1941.4044 1863.6717 116.3045 -213388.5086 18365.4504 0.0000 0.0000 34468.9666 -155972.1177 298.4005 -190441.0842 -155880.5318 298.2932 93.2582 128.5021 561234.8372 7.8854 7.8307 PRESSURE: 9738000 -116.825 -70.1202 -232.292 -70.1213 28.9272 102.92 -232.291 102.919 -224.837 GPRESSURE: 9738000 -107.24 -95.6762 -193.537 20.6049 66.9098 117.253 -250.917 191.066 -179.091 PRESSAVG: 9738000 9.0943 -4.41457 6.71475 -4.41454 -1.95768 -18.6087 6.71477 -18.6086 -6.00412 GPRESSAVG: 9738000 9.09801 -4.08876 6.78559 -4.92286 -1.97832 -18.3492 6.32164 -18.6435 -5.91109 TIMING: 9738000 CPU: 25603, 0.00260311/step Wall: 25603, 0.00260311/step, 0.189448 hours remaining, 212.449219 MB of memory in use. ENERGY: 9738000 631.4494 1863.2414 1828.5586 110.1517 -212621.4139 17933.3696 0.0000 0.0000 34359.6180 -155895.0252 297.4539 -190254.6432 -155803.8964 298.6019 -104.2449 -73.1403 563455.6950 0.3775 0.4029 PRESSURE: 9739000 -190.021 45.5368 -122.129 45.5373 -287.587 3.42189 -122.129 3.42273 46.4961 GPRESSURE: 9739000 -120.513 151.533 -158.274 -23.7255 -222.47 -12.6235 -57.3803 47.4634 5.88981 PRESSAVG: 9739000 6.2656 -20.982 9.78548 -20.9821 -5.69254 -2.21829 9.78547 -2.21824 18.1859 GPRESSAVG: 9739000 5.82102 -20.9244 9.71224 -20.9507 -5.37544 -2.44535 10.1998 -2.06162 18.2205 TIMING: 9739000 CPU: 25605.6, 0.00259307/step Wall: 25605.6, 0.00259307/step, 0.187998 hours remaining, 212.449219 MB of memory in use. ENERGY: 9739000 633.4502 1902.6851 1873.4701 114.2023 -212852.3995 18089.1596 0.0000 0.0000 34391.0413 -155848.3910 297.7259 -190239.4323 -155756.9733 298.8326 -143.7041 -112.3643 562402.1872 6.2530 6.2220 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9740000 WRITING COORDINATES TO RESTART FILE AT STEP 9740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9740000 -50.3777 -78.1549 180.497 -78.1555 -19.1334 2.40184 180.496 2.402 211.044 GPRESSURE: 9740000 15.2999 -45.9742 124.066 -45.1636 27.5852 21.5509 205.421 10.3481 199.989 PRESSAVG: 9740000 -7.95676 -20.1224 31.2922 -20.1224 19.5135 6.78896 31.2922 6.78888 -2.81349 GPRESSAVG: 9740000 -7.58348 -19.9823 31.1302 -19.9665 19.0048 7.05966 31.1041 6.72621 -2.81593 TIMING: 9740000 CPU: 25608.2, 0.00261391/step Wall: 25608.2, 0.00261391/step, 0.188782 hours remaining, 212.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9740000 619.2001 1965.5945 1886.5477 114.3756 -213112.1903 18283.2152 0.0000 0.0000 34736.7531 -155506.5041 300.7187 -190243.2573 -155412.5270 299.9490 47.1777 80.9582 562855.3635 2.9144 2.8685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9740000 LDB: ============= START OF LOAD BALANCING ============== 25612.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25612.3 LDB: =============== DONE WITH MIGRATION ================ 25612.3 LDB: ============= START OF LOAD BALANCING ============== 25612.6 LDB: Largest compute 5809 load 0.025236 is 21.0% of average load 0.120409 LDB: Average compute 0.001358 is 1.1% of average load 0.120409 LDB: TIME 25612.6 LOAD: AVG 0.120409 MAX 0.170109 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.738 MB LDB: TIME 25612.6 LOAD: AVG 0.120409 MAX 0.170109 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.742 MB LDB: TIME 25612.6 LOAD: AVG 0.120409 MAX 0.170109 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.742 MB LDB: ============== END OF LOAD BALANCING =============== 25612.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25612.6 PRESSURE: 9741000 178.35 96.1808 46.2242 96.1807 -26.7782 60.554 46.2235 60.5544 -101.939 GPRESSURE: 9741000 227.612 162.1 -16.5081 38.4771 -8.97088 151.129 88.478 -66.4509 -75.771 PRESSAVG: 9741000 -9.11983 -25.5098 -10.1723 -25.5097 -0.768134 -44.1815 -10.1723 -44.1815 14.5668 GPRESSAVG: 9741000 -9.24116 -25.9092 -10.3252 -25.6628 -0.337477 -44.3543 -9.72631 -44.6482 14.4421 TIMING: 9741000 CPU: 25610.8, 0.00261146/step Wall: 25610.8, 0.00261146/step, 0.18788 hours remaining, 210.253906 MB of memory in use. ENERGY: 9741000 619.8132 1910.9114 1819.2701 102.6470 -212862.5036 18138.3196 0.0000 0.0000 34420.2700 -155851.2724 297.9789 -190271.5423 -155752.6400 299.5592 16.5444 47.6233 562758.3781 1.5596 1.6212 PRESSURE: 9742000 13.3658 106.542 28.1134 106.541 -83.6963 -83.3869 28.1129 -83.3865 -128.789 GPRESSURE: 9742000 3.52679 110.21 -0.02632 98.2951 -28.6768 -24.5433 59.5069 -3.1021 -71.581 PRESSAVG: 9742000 -8.44666 -14.3888 -0.186022 -14.3888 55.3229 -7.04035 -0.18602 -7.04031 -35.046 GPRESSAVG: 9742000 -8.35863 -14.2524 0.207201 -14.296 55.1664 -6.8588 -1.17608 -6.37331 -35.1284 TIMING: 9742000 CPU: 25613.4, 0.00258499/step Wall: 25613.4, 0.00258499/step, 0.185257 hours remaining, 210.457031 MB of memory in use. ENERGY: 9742000 647.5689 1878.6491 1832.6982 103.3082 -212380.0581 17829.3865 0.0000 0.0000 34546.8515 -155541.5956 299.0747 -190088.4471 -155438.8752 299.6158 -66.3730 -32.2436 562558.4185 3.9434 3.8932 PRESSURE: 9743000 49.1011 -59.8747 18.9946 -59.8739 -88.3419 76.8374 18.9938 76.8371 -4.74531 GPRESSURE: 9743000 121.547 3.92174 -19.8481 -89.6661 -80.9404 -21.8174 21.4951 35.1648 -0.482757 PRESSAVG: 9743000 6.36572 2.60666 16.4413 2.60666 0.67249 11.664 16.4413 11.664 -19.5686 GPRESSAVG: 9743000 6.59919 2.60114 16.2488 2.37241 0.589956 11.6978 17.3632 11.2586 -19.4009 TIMING: 9743000 CPU: 25616, 0.00259612/step Wall: 25616, 0.00259612/step, 0.185334 hours remaining, 210.457031 MB of memory in use. ENERGY: 9743000 623.8996 1859.0569 1821.8253 100.7839 -212925.3766 18253.7135 0.0000 0.0000 34603.7851 -155662.3123 299.5676 -190266.0974 -155563.6780 299.6135 -14.6621 13.3747 562195.3695 -4.1768 -4.0706 PRESSURE: 9744000 -23.5614 299.393 -194.784 299.394 36.3845 -41.3235 -194.785 -41.3224 386.777 GPRESSURE: 9744000 39.4919 313.506 -227.767 378.21 51.3288 -16.4838 -108.262 -55.5329 396.785 PRESSAVG: 9744000 -20.6178 12.5652 0.865784 12.5652 8.88716 -2.47233 0.865826 -2.4724 23.1801 GPRESSAVG: 9744000 -20.8652 12.4998 1.27866 12.663 8.86714 -1.98929 0.545882 -2.50132 23.3053 TIMING: 9744000 CPU: 25618.6, 0.00258453/step Wall: 25618.6, 0.00258453/step, 0.183789 hours remaining, 210.582031 MB of memory in use. ENERGY: 9744000 651.6708 1885.2780 1833.9687 99.9241 -213327.6886 18319.8406 0.0000 0.0000 34548.5979 -155988.4086 299.0899 -190537.0065 -155890.3413 299.0369 133.2002 162.5353 561508.3874 3.8165 3.7691 LDB: ============= START OF LOAD BALANCING ============== 25622.7 LDB: ============== END OF LOAD BALANCING =============== 25622.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25622.7 LDB: ============= START OF LOAD BALANCING ============== 25623 LDB: Largest compute 5808 load 0.026196 is 21.8% of average load 0.120263 LDB: Average compute 0.001361 is 1.1% of average load 0.120263 LDB: TIME 25623 LOAD: AVG 0.120263 MAX 0.170098 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.789 MB LDB: TIME 25623 LOAD: AVG 0.120263 MAX 0.170098 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: TIME 25623 LOAD: AVG 0.120263 MAX 0.170098 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25623 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25623 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9745000 WRITING COORDINATES TO RESTART FILE AT STEP 9745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9745000 -298.253 47.3148 33.8498 47.3157 -35.4395 -10.1809 33.8505 -10.1804 -277.42 GPRESSURE: 9745000 -280.971 84.8726 24.9312 25.8311 40.597 -77.3816 59.7495 5.81675 -268.625 PRESSAVG: 9745000 7.78916 31.6256 -1.37185 31.6256 -18.2798 -14.9953 -1.37186 -14.9953 8.67414 GPRESSAVG: 9745000 7.53073 31.5266 -1.82453 31.6212 -18.1146 -15.5559 -1.01767 -14.9395 8.54857 TIMING: 9745000 CPU: 25621.2, 0.00267627/step Wall: 25621.2, 0.00267627/step, 0.189569 hours remaining, 210.890625 MB of memory in use. ENERGY: 9745000 624.2932 1842.2205 1862.4712 115.0534 -212688.3396 18029.4816 0.0000 0.0000 34578.2826 -155636.5371 299.3468 -190214.8197 -155538.7370 298.9854 -203.7043 -169.6662 562762.2674 -0.6055 -0.6784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9745000 PRESSURE: 9746000 -302.48 76.6347 57.8922 76.6348 -315.991 69.6109 57.8916 69.6112 -131.852 GPRESSURE: 9746000 -306.979 15.7569 10.3121 79.4147 -275.722 132.369 49.2815 39.7226 -75.2109 PRESSAVG: 9746000 1.70912 20.2946 5.37735 20.2946 26.5592 6.10731 5.37738 6.1073 -23.9405 GPRESSAVG: 9746000 1.94063 20.6958 5.52141 19.4541 26.2829 6.39262 5.43309 6.23906 -23.9983 TIMING: 9746000 CPU: 25623.8, 0.00259927/step Wall: 25623.8, 0.00259927/step, 0.183393 hours remaining, 210.890625 MB of memory in use. ENERGY: 9746000 638.5291 1863.4514 1823.8392 94.5921 -212929.7944 17963.2790 0.0000 0.0000 34832.5841 -155713.5194 301.5484 -190546.1036 -155609.0505 299.5996 -250.1079 -219.3037 562731.9051 1.4426 1.4084 PRESSURE: 9747000 -202.421 148.003 -26.3922 148.004 112.528 -11.1301 -26.3938 -11.1304 113.045 GPRESSURE: 9747000 -131.782 96.5133 42.1207 95.5433 151.365 -23.3278 -58.0323 13.445 114.067 PRESSAVG: 9747000 -21.1166 7.55273 15.7934 7.55277 -17.643 17.8729 15.7934 17.8729 29.4445 GPRESSAVG: 9747000 -21.1949 7.23822 16.0598 8.0334 -17.3239 17.7163 15.7048 17.1767 29.3641 TIMING: 9747000 CPU: 25626.4, 0.00260083/step Wall: 25626.4, 0.00260083/step, 0.18278 hours remaining, 210.890625 MB of memory in use. ENERGY: 9747000 632.1891 1825.6636 1856.6008 106.3848 -212830.6748 18173.9442 0.0000 0.0000 34351.4965 -155884.3960 297.3835 -190235.8924 -155790.7633 298.6737 7.7176 44.5503 562915.7269 -3.1050 -3.0516 PRESSURE: 9748000 32.3794 55.066 -30.7914 55.0662 113.744 66.6117 -30.7919 66.6105 8.4392 GPRESSURE: 9748000 77.3928 7.11338 9.22811 -7.44345 157.926 118.47 -197.235 -5.99952 13.3421 PRESSAVG: 9748000 24.7382 -20.0419 1.1761 -20.042 6.3128 4.52699 1.17607 4.52698 -30.2672 GPRESSAVG: 9748000 24.7946 -19.8429 0.869231 -20.2098 6.15567 4.69721 1.52802 4.55261 -30.2252 TIMING: 9748000 CPU: 25629, 0.00259776/step Wall: 25629, 0.00259776/step, 0.181843 hours remaining, 210.890625 MB of memory in use. ENERGY: 9748000 614.9624 1922.6125 1864.6278 108.8061 -213041.6401 18182.2754 0.0000 0.0000 34570.5825 -155777.7735 299.2802 -190348.3559 -155684.8779 298.5148 51.5210 82.8870 562377.2761 0.2613 0.2417 LDB: ============= START OF LOAD BALANCING ============== 25633.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25633.2 LDB: =============== DONE WITH MIGRATION ================ 25633.2 LDB: ============= START OF LOAD BALANCING ============== 25633.4 LDB: Largest compute 5808 load 0.025986 is 21.6% of average load 0.120316 LDB: Average compute 0.001361 is 1.1% of average load 0.120316 LDB: TIME 25633.5 LOAD: AVG 0.120316 MAX 0.170699 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.227 MB LDB: TIME 25633.5 LOAD: AVG 0.120316 MAX 0.170699 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.434 MB LDB: TIME 25633.5 LOAD: AVG 0.120316 MAX 0.170699 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.434 MB LDB: ============== END OF LOAD BALANCING =============== 25633.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25633.5 PRESSURE: 9749000 249.161 20.042 16.4905 20.0406 -56.4193 -31.8946 16.4905 -31.8941 -45.2607 GPRESSURE: 9749000 289.95 -94.7521 -2.44153 72.3754 -18.4248 -1.97108 -0.0868639 6.52493 -23.2015 PRESSAVG: 9749000 7.59275 -21.4252 20.6192 -21.4252 1.23342 -13.5826 20.6192 -13.5826 -6.09583 GPRESSAVG: 9749000 7.35462 -21.7464 20.9567 -20.9847 1.38428 -13.6811 20.4009 -13.5834 -6.17051 TIMING: 9749000 CPU: 25631.7, 0.00261551/step Wall: 25631.7, 0.00261551/step, 0.182359 hours remaining, 212.238281 MB of memory in use. ENERGY: 9749000 625.1518 1874.7829 1858.0998 109.7034 -212817.8960 18177.7001 0.0000 0.0000 34745.0481 -155427.4100 300.7906 -190172.4581 -155334.8420 299.5008 49.1602 82.7745 562560.5572 0.9101 0.8561 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9750000 WRITING COORDINATES TO RESTART FILE AT STEP 9750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9750000 193.764 92.0462 -21.4841 92.046 -127.134 106.634 -21.4851 106.634 -38.3736 GPRESSURE: 9750000 215.167 37.7182 -22.3427 123.985 -81.4384 111.224 -109.728 105.813 -5.9088 PRESSAVG: 9750000 3.10755 6.6729 -19.245 6.67286 -17.8138 29.0278 -19.245 29.0278 26.891 GPRESSAVG: 9750000 2.90541 6.87133 -19.3162 6.29684 -17.9789 29.007 -19.0415 28.9541 26.9782 TIMING: 9750000 CPU: 25634.5, 0.00289262/step Wall: 25634.5, 0.00289262/step, 0.200876 hours remaining, 212.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9750000 618.3803 1942.3420 1881.3136 109.3880 -212633.7559 18012.3705 0.0000 0.0000 34587.8735 -155482.0879 299.4299 -190069.9614 -155390.5134 299.8103 9.4188 42.6065 561376.8424 4.0616 3.9682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9750000 PRESSURE: 9751000 -65.2349 -124.345 117.626 -124.345 -44.1649 171.83 117.628 171.828 -110.244 GPRESSURE: 9751000 -55.7625 -119.137 59.7001 -147.71 43.9543 158.276 142.156 51.3573 -110.993 PRESSAVG: 9751000 8.04257 -41.3448 17.7977 -41.3448 -5.60565 -8.89232 17.7977 -8.89229 14.9215 GPRESSAVG: 9751000 7.95944 -42.1076 17.8069 -40.4476 -5.28829 -8.86855 17.6579 -9.14602 14.6222 TIMING: 9751000 CPU: 25637.1, 0.00260313/step Wall: 25637.1, 0.00260313/step, 0.18005 hours remaining, 212.378906 MB of memory in use. ENERGY: 9751000 626.1836 1933.8920 1823.5525 110.5894 -212509.6567 17895.9215 0.0000 0.0000 34512.3042 -155607.2135 298.7757 -190119.5176 -155505.9176 299.4460 -73.2145 -40.9338 562312.2598 5.7861 5.7644 PRESSURE: 9752000 236.125 66.4806 -39.6252 66.4807 131.346 14.812 -39.6231 14.8103 -123.981 GPRESSURE: 9752000 301.402 27.7381 -2.88218 41.9786 116.012 -13.8606 -55.0868 28.6659 -77.9836 PRESSAVG: 9752000 16.4921 21.5933 -27.5028 21.5933 -23.2721 8.04414 -27.5028 8.04417 -3.90495 GPRESSAVG: 9752000 16.6705 21.7698 -27.6709 21.1269 -23.4765 7.89444 -27.4511 8.3629 -3.6734 TIMING: 9752000 CPU: 25639.7, 0.00259707/step Wall: 25639.7, 0.00259707/step, 0.178909 hours remaining, 212.378906 MB of memory in use. ENERGY: 9752000 632.9536 1870.4676 1867.2771 115.1802 -213233.9024 18428.0052 0.0000 0.0000 34626.4915 -155693.5273 299.7642 -190320.0187 -155598.5722 299.7558 81.1633 113.1434 562475.0311 -3.5616 -3.4931 LDB: ============= START OF LOAD BALANCING ============== 25643.9 LDB: ============== END OF LOAD BALANCING =============== 25643.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25643.9 LDB: ============= START OF LOAD BALANCING ============== 25644.2 LDB: Largest compute 5808 load 0.026768 is 22.3% of average load 0.120283 LDB: Average compute 0.001360 is 1.1% of average load 0.120283 LDB: TIME 25644.2 LOAD: AVG 0.120283 MAX 0.168247 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 25644.2 LOAD: AVG 0.120283 MAX 0.168247 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: TIME 25644.2 LOAD: AVG 0.120283 MAX 0.168247 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25644.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25644.2 PRESSURE: 9753000 -343.91 32.5191 -41.026 32.5205 -84.5179 -25.146 -41.0257 -25.146 -119.936 GPRESSURE: 9753000 -274.942 48.8883 -94.2293 64.4573 -78.2486 -16.1297 15.2375 -109.601 -107.773 PRESSAVG: 9753000 5.15802 -5.57655 -36.4251 -5.57654 3.97626 -27.949 -36.4251 -27.949 0.0958407 GPRESSAVG: 9753000 5.09005 -5.25268 -36.6276 -5.63917 4.006 -28.0277 -36.3372 -27.7801 0.105361 TIMING: 9753000 CPU: 25642.4, 0.00261425/step Wall: 25642.4, 0.00261425/step, 0.179367 hours remaining, 212.226562 MB of memory in use. ENERGY: 9753000 671.7843 1852.6255 1859.3968 113.2396 -212693.2693 18050.7970 0.0000 0.0000 34593.6571 -155551.7691 299.4799 -190145.4262 -155458.6125 299.2246 -182.7878 -153.6543 562900.5712 3.0767 3.0671 PRESSURE: 9754000 -208.646 266 -32.9324 266 98.1757 185.33 -32.9331 185.329 -143.379 GPRESSURE: 9754000 -184.531 348.673 15.1105 194.23 153.31 82.9035 -103.344 233.477 -123.375 PRESSAVG: 9754000 -20.8239 29.4464 -17.0735 29.4465 24.1087 -10.4677 -17.0734 -10.4677 -11.5871 GPRESSAVG: 9754000 -20.6804 29.6018 -16.5961 29.4843 24.0754 -10.4631 -17.264 -10.1902 -11.7226 TIMING: 9754000 CPU: 25645, 0.00260792/step Wall: 25645, 0.00260792/step, 0.178208 hours remaining, 212.500000 MB of memory in use. ENERGY: 9754000 637.5914 1895.2595 1847.7969 105.0023 -212165.9511 17912.9137 0.0000 0.0000 34753.9515 -155013.4358 300.8676 -189767.3873 -154918.3579 299.8967 -84.6162 -51.5320 564359.8035 -2.7674 -2.7759 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9755000 WRITING COORDINATES TO RESTART FILE AT STEP 9755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9755000 88.0276 64.3577 -9.72482 64.3566 -245.034 125.854 -9.72543 125.854 -375.611 GPRESSURE: 9755000 82.6074 -44.234 -116.736 22.1142 -207.647 104.352 -39.566 149.944 -316.234 PRESSAVG: 9755000 9.5462 -19.3565 -25.8857 -19.3565 30.6117 2.17403 -25.8857 2.17404 -33.13 GPRESSAVG: 9755000 9.22753 -19.6875 -26.4442 -19.125 30.5612 2.13155 -25.6586 2.86685 -32.9204 TIMING: 9755000 CPU: 25647.6, 0.00262263/step Wall: 25647.6, 0.00262263/step, 0.178485 hours remaining, 212.625000 MB of memory in use. ENERGY: 9755000 632.1518 1844.2954 1854.0440 105.2188 -212488.0428 17923.6085 0.0000 0.0000 34738.1548 -155390.5696 300.7309 -190128.7244 -155286.2738 300.0223 -177.5390 -147.0911 564250.0470 2.3426 2.2894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9755000 PRESSURE: 9756000 -76.9519 -13.2675 11.3029 -13.2687 64.2758 -123.688 11.3033 -123.69 7.86264 GPRESSURE: 9756000 -77.0709 -70.1941 16.2798 84.7184 77.1301 -7.16842 -109.109 -235.937 108.471 PRESSAVG: 9756000 21.0209 5.64659 -15.6922 5.64659 -7.20807 -15.1292 -15.6921 -15.1292 -3.95042 GPRESSAVG: 9756000 21.1743 5.59666 -15.9433 5.5425 -7.36804 -14.558 -15.4799 -15.8647 -4.11229 TIMING: 9756000 CPU: 25650.2, 0.00260232/step Wall: 25650.2, 0.00260232/step, 0.176379 hours remaining, 212.625000 MB of memory in use. ENERGY: 9756000 608.5750 1838.9085 1855.5688 110.8723 -213335.0108 18235.1297 0.0000 0.0000 34452.2766 -156233.6798 298.2560 -190685.9564 -156139.9772 299.1537 -1.6045 36.1768 560808.1436 3.2875 3.2313 LDB: ============= START OF LOAD BALANCING ============== 25654.3 LDB: ============== END OF LOAD BALANCING =============== 25654.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25654.3 LDB: ============= START OF LOAD BALANCING ============== 25654.6 LDB: Largest compute 5808 load 0.025515 is 21.2% of average load 0.120284 LDB: Average compute 0.001360 is 1.1% of average load 0.120284 LDB: TIME 25654.6 LOAD: AVG 0.120284 MAX 0.167812 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.582 MB LDB: TIME 25654.6 LOAD: AVG 0.120284 MAX 0.167812 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.582 MB LDB: TIME 25654.6 LOAD: AVG 0.120284 MAX 0.167812 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25654.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25654.6 PRESSURE: 9757000 -276.098 -60.3573 -106.984 -60.3566 -135.603 -110.924 -106.984 -110.925 0.11115 GPRESSURE: 9757000 -236.058 -67.3258 -49.3166 -120.327 -120.71 -139.192 -153.756 -98.6 47.6268 PRESSAVG: 9757000 -7.57127 9.01783 -27.8575 9.01783 8.56612 -18.1261 -27.8575 -18.1261 2.2101 GPRESSAVG: 9757000 -7.5518 9.11031 -27.068 9.08607 8.5798 -18.4238 -28.3753 -17.8488 2.09406 TIMING: 9757000 CPU: 25652.8, 0.00261088/step Wall: 25652.8, 0.00261088/step, 0.176234 hours remaining, 211.960938 MB of memory in use. ENERGY: 9757000 610.3258 1880.8408 1847.6398 106.1568 -212799.7011 17887.2092 0.0000 0.0000 34388.6350 -156078.8938 297.7051 -190467.5288 -155981.6886 297.7458 -137.1969 -103.0471 561254.9560 1.0683 1.0407 PRESSURE: 9758000 108.779 0.179355 20.7516 0.180319 -2.80387 2.91745 20.7511 2.91813 155.215 GPRESSURE: 9758000 163.344 -7.3777 7.98506 61.2862 24.1475 34.743 44.7834 20.5072 161.663 PRESSAVG: 9758000 -25.6881 4.72469 -8.61266 4.72471 25.4832 -6.34857 -8.61265 -6.34855 5.26086 GPRESSAVG: 9758000 -25.7402 4.90583 -8.39337 4.413 25.5794 -5.78004 -8.60513 -6.33805 5.09012 TIMING: 9758000 CPU: 25655.4, 0.00260329/step Wall: 25655.4, 0.00260329/step, 0.174999 hours remaining, 212.031250 MB of memory in use. ENERGY: 9758000 652.6740 1886.9985 1846.4528 101.7866 -212945.9989 18208.3737 0.0000 0.0000 34582.2118 -155667.5015 299.3809 -190249.7133 -155569.5527 299.0729 87.0633 116.3849 562557.1504 1.6853 1.6431 PRESSURE: 9759000 -72.6326 38.305 32.961 38.3048 -69.2185 153.331 32.9611 153.33 -14.5397 GPRESSURE: 9759000 -69.0386 95.6723 60.5309 -14.0253 -32.0091 253.038 51.6742 139.227 36.4875 PRESSAVG: 9759000 11.6465 -11.2359 -24.8409 -11.2359 -14.2287 15.1956 -24.8409 15.1956 -20.7671 GPRESSAVG: 9759000 11.7606 -11.2557 -25.369 -11.3339 -14.5994 15.3267 -24.7735 15.1505 -20.3994 TIMING: 9759000 CPU: 25658, 0.00260251/step Wall: 25658, 0.00260251/step, 0.174224 hours remaining, 212.031250 MB of memory in use. ENERGY: 9759000 657.9240 1900.2392 1835.1655 103.9997 -212968.4468 18124.5930 0.0000 0.0000 34762.9904 -155583.5350 300.9459 -190346.5254 -155492.5998 299.6590 -52.1303 -21.5201 563036.6945 -7.7831 -7.7461 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9760000 WRITING COORDINATES TO RESTART FILE AT STEP 9760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9760000 -7.02745 -128.772 -0.177714 -128.771 -0.114072 -228.678 -0.177431 -228.678 -127.33 GPRESSURE: 9760000 45.3551 -133.513 -3.33406 -150.372 0.0348244 -238.146 -71.4634 -220.011 -69.9098 PRESSAVG: 9760000 17.2641 12.2864 -1.54047 12.2864 7.33328 12.0181 -1.54046 12.0181 -15.1265 GPRESSAVG: 9760000 17.1886 11.8863 -1.45003 12.614 7.72019 11.4344 -1.5453 11.7899 -15.6027 TIMING: 9760000 CPU: 25660.7, 0.00265811/step Wall: 25660.7, 0.00265811/step, 0.177207 hours remaining, 212.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9760000 634.5334 1866.3363 1879.5818 100.4959 -212912.4696 18026.5825 0.0000 0.0000 34647.4362 -155757.5033 299.9455 -190404.9396 -155657.8827 299.2561 -44.8237 -8.1733 562124.6511 3.1570 3.1020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9760000 LDB: ============= START OF LOAD BALANCING ============== 25664.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25664.8 LDB: =============== DONE WITH MIGRATION ================ 25664.8 LDB: ============= START OF LOAD BALANCING ============== 25665.1 LDB: Largest compute 5808 load 0.026093 is 21.7% of average load 0.120303 LDB: Average compute 0.001355 is 1.1% of average load 0.120303 LDB: TIME 25665.1 LOAD: AVG 0.120303 MAX 0.172381 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.695 MB LDB: TIME 25665.1 LOAD: AVG 0.120303 MAX 0.172381 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.766 MB LDB: TIME 25665.1 LOAD: AVG 0.120303 MAX 0.172381 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25665.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25665.1 PRESSURE: 9761000 -267.643 80.6622 11.7886 80.662 -207.925 -11.2218 11.7901 -11.2218 94.3806 GPRESSURE: 9761000 -247.001 97.5258 69.7018 129.875 -168.753 46.5246 -69.6366 4.53241 129.898 PRESSAVG: 9761000 4.94111 -5.13743 -18.7305 -5.13743 -22.8998 14.9595 -18.7305 14.9595 -0.0558288 GPRESSAVG: 9761000 4.87 -4.88222 -18.7548 -5.01587 -22.982 15.2901 -18.6967 15.3914 0.391497 TIMING: 9761000 CPU: 25663.3, 0.00262096/step Wall: 25663.3, 0.00262096/step, 0.174002 hours remaining, 211.445312 MB of memory in use. ENERGY: 9761000 616.3153 1902.1060 1867.1637 124.4040 -212951.1532 17977.5276 0.0000 0.0000 34654.9188 -155808.7178 300.0103 -190463.6366 -155715.8985 298.4286 -127.0624 -95.2853 562171.8529 -6.0048 -5.9068 PRESSURE: 9762000 76.9724 -159.491 102.142 -159.49 155.285 41.1558 102.14 41.1554 -75.1663 GPRESSURE: 9762000 110.072 -146.669 134.799 -259.621 172.336 10.8323 104.691 24.8899 -25.8648 PRESSAVG: 9762000 16.9807 -39.5589 -8.92578 -39.5589 -5.18166 8.76601 -8.92579 8.76608 0.646067 GPRESSAVG: 9762000 16.9745 -39.8055 -8.66864 -39.4986 -5.19155 8.63552 -8.95991 8.5195 0.73864 TIMING: 9762000 CPU: 25665.9, 0.00259456/step Wall: 25665.9, 0.00259456/step, 0.171529 hours remaining, 211.644531 MB of memory in use. ENERGY: 9762000 651.6381 1826.5101 1828.2754 101.7548 -213160.9678 18346.8712 0.0000 0.0000 34608.6920 -155797.2262 299.6101 -190405.9182 -155704.0569 298.6593 52.3637 85.5143 562820.6168 4.1484 4.1739 PRESSURE: 9763000 206.593 -147.08 7.47473 -147.08 -127.633 -17.0614 7.47469 -17.0625 -349.397 GPRESSURE: 9763000 198.33 -110.758 -30.6649 -41.58 -64.798 25.728 -11.3322 14.3674 -305.47 PRESSAVG: 9763000 4.89727 -13.1783 2.87817 -13.1784 -13.9102 17.6428 2.87817 17.6428 1.12916 GPRESSAVG: 9763000 4.94401 -12.8496 2.99222 -13.2433 -13.9235 17.627 2.66261 17.6121 0.935678 TIMING: 9763000 CPU: 25668.5, 0.00259932/step Wall: 25668.5, 0.00259932/step, 0.171122 hours remaining, 211.644531 MB of memory in use. ENERGY: 9763000 632.0404 1866.4473 1837.8778 110.7651 -212684.1751 17969.5680 0.0000 0.0000 34313.1943 -155954.2823 297.0520 -190267.4765 -155864.7490 298.6955 -90.1455 -57.3127 562743.8697 -2.6279 -2.6813 PRESSURE: 9764000 -177.978 25.5622 -106.061 25.562 -156.658 49.5087 -106.062 49.5084 50.404 GPRESSURE: 9764000 -143.613 -12.4175 -152.16 90.0594 -69.4443 108.475 -121.438 15.4953 33.2893 PRESSAVG: 9764000 14.2447 3.72905 -9.91535 3.72904 -2.43051 -34.5798 -9.91534 -34.5797 -14.1225 GPRESSAVG: 9764000 14.1728 3.94172 -10.0459 3.87454 -2.34126 -34.6025 -10.039 -34.4754 -14.2578 TIMING: 9764000 CPU: 25671.1, 0.00258999/step Wall: 25671.1, 0.00258999/step, 0.169788 hours remaining, 211.644531 MB of memory in use. ENERGY: 9764000 638.5669 1838.5474 1820.7460 104.0894 -213014.4238 18261.8288 0.0000 0.0000 34469.3038 -155881.3415 298.4034 -190350.6453 -155786.5620 298.3054 -94.7438 -59.9227 562398.3513 -0.7694 -0.8087 LDB: ============= START OF LOAD BALANCING ============== 25675.2 LDB: ============== END OF LOAD BALANCING =============== 25675.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25675.2 LDB: ============= START OF LOAD BALANCING ============== 25675.5 LDB: Largest compute 5808 load 0.026339 is 21.9% of average load 0.120349 LDB: Average compute 0.001356 is 1.1% of average load 0.120349 LDB: TIME 25675.5 LOAD: AVG 0.120349 MAX 0.169345 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.543 MB LDB: TIME 25675.5 LOAD: AVG 0.120349 MAX 0.169345 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: TIME 25675.5 LOAD: AVG 0.120349 MAX 0.169345 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25675.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25675.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9765000 WRITING COORDINATES TO RESTART FILE AT STEP 9765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9765000 198.568 133.296 -97.0815 133.295 -12.2812 -63.7714 -97.0836 -63.7703 127.433 GPRESSURE: 9765000 240.504 90.3222 -120.012 153.785 16.8012 -73.2013 -108.944 -89.8628 169.579 PRESSAVG: 9765000 18.4664 25.2746 -23.6339 25.2746 -29.8731 -27.381 -23.6339 -27.381 6.76712 GPRESSAVG: 9765000 18.6888 25.0964 -23.6897 25.3782 -30.1374 -27.8391 -23.3313 -27.3025 6.95886 TIMING: 9765000 CPU: 25673.7, 0.00263825/step Wall: 25673.7, 0.00263825/step, 0.172219 hours remaining, 211.605469 MB of memory in use. ENERGY: 9765000 646.4088 1902.2242 1831.8503 104.2874 -213235.1163 18303.5997 0.0000 0.0000 34291.5533 -156155.1926 296.8646 -190446.7459 -156060.6375 298.2413 104.5734 142.2946 559952.4079 -1.5465 -1.4966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9765000 PRESSURE: 9766000 -218.778 -20.9974 -125.319 -20.998 67.0702 -18.9844 -125.317 -18.9834 -374.315 GPRESSURE: 9766000 -110.878 -46.7335 -133.731 20.7681 94.6387 -90.3956 -143.769 50.0471 -405.679 PRESSAVG: 9766000 -18.1001 0.723919 -14.82 0.723907 12.2269 15.2842 -14.82 15.2842 3.86394 GPRESSAVG: 9766000 -18.0988 0.998402 -14.9204 0.345383 12.1946 15.3377 -15.593 14.9183 3.9944 TIMING: 9766000 CPU: 25676.3, 0.00259279/step Wall: 25676.3, 0.00259279/step, 0.168532 hours remaining, 211.703125 MB of memory in use. ENERGY: 9766000 609.3432 1859.3872 1842.7545 110.7688 -213110.3859 18094.2970 0.0000 0.0000 34431.1703 -156162.6649 298.0733 -190593.8352 -156069.0639 298.0921 -175.3409 -140.6393 563007.0049 -0.6698 -0.6366 PRESSURE: 9767000 -111.856 136.176 18.9111 136.176 111.181 -24.8441 18.9113 -24.8441 -67.498 GPRESSURE: 9767000 -113.225 138.858 130.673 143.494 133.333 -39.3149 -60.0484 -72.1504 7.47888 PRESSAVG: 9767000 -2.78458 0.731447 -29.118 0.731453 -13.2658 6.73991 -29.118 6.73991 21.3799 GPRESSAVG: 9767000 -2.79291 0.672754 -28.8183 0.77229 -13.3692 6.8098 -28.6402 6.89139 21.6305 TIMING: 9767000 CPU: 25678.9, 0.00259374/step Wall: 25678.9, 0.00259374/step, 0.167873 hours remaining, 211.703125 MB of memory in use. ENERGY: 9767000 622.5749 1914.8907 1833.2496 111.8678 -213280.3782 18320.5721 0.0000 0.0000 34597.4787 -155879.7444 299.5130 -190477.2232 -155790.9073 298.3116 -22.7243 9.1959 563635.3284 1.7765 1.8228 PRESSURE: 9768000 367.721 -110.56 134.029 -110.56 -196.273 133.697 134.03 133.697 -37.0181 GPRESSURE: 9768000 391.468 -99.1468 169.74 -241.4 -174.912 115.213 31.7906 195.296 5.10364 PRESSAVG: 9768000 -1.22316 8.98491 -38.2256 8.98493 -6.53003 15.5727 -38.2256 15.5727 23.9391 GPRESSAVG: 9768000 -1.40081 9.03537 -38.2531 9.0494 -6.79226 15.8223 -38.4155 15.3289 24.3836 TIMING: 9768000 CPU: 25681.5, 0.00258957/step Wall: 25681.5, 0.00258957/step, 0.166883 hours remaining, 211.703125 MB of memory in use. ENERGY: 9768000 630.0867 1866.1439 1828.6281 95.4779 -212690.1778 18069.9341 0.0000 0.0000 34501.5152 -155698.3918 298.6823 -190199.9071 -155613.1812 299.4618 44.8099 73.8865 561301.5995 5.3953 5.3969 LDB: ============= START OF LOAD BALANCING ============== 25685.6 LDB: ============== END OF LOAD BALANCING =============== 25685.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25685.6 LDB: ============= START OF LOAD BALANCING ============== 25685.9 LDB: Largest compute 5808 load 0.024478 is 20.3% of average load 0.120318 LDB: Average compute 0.001349 is 1.1% of average load 0.120318 LDB: TIME 25685.9 LOAD: AVG 0.120318 MAX 0.167429 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.508 MB LDB: TIME 25685.9 LOAD: AVG 0.120318 MAX 0.167429 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 25685.9 LOAD: AVG 0.120318 MAX 0.167429 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25685.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25685.9 PRESSURE: 9769000 -10.6801 -314.327 -41.1257 -314.327 -185.085 -8.54995 -41.1253 -8.54813 45.3952 GPRESSURE: 9769000 0.0285828 -456.885 1.14523 -254.454 -147.808 -9.72798 -69.3496 11.8453 87.9736 PRESSAVG: 9769000 14.5498 -48.4551 2.63769 -48.4551 -35.9492 -13.7736 2.63769 -13.7735 21.5835 GPRESSAVG: 9769000 14.8734 -48.7374 2.70819 -48.5352 -35.5265 -13.891 2.48153 -13.4232 21.1024 TIMING: 9769000 CPU: 25684.1, 0.00260844/step Wall: 25684.1, 0.00260844/step, 0.167375 hours remaining, 212.078125 MB of memory in use. ENERGY: 9769000 627.4548 1897.4276 1837.5788 103.9530 -212927.5312 18041.7842 0.0000 0.0000 34525.6475 -155893.6855 298.8912 -190419.3330 -155799.9105 299.3384 -50.1235 -19.9354 563039.8500 0.0614 0.1498 PRESSURE: 9770000 -245.413 12.126 -30.5366 12.1252 -294.244 124.56 -30.537 124.56 -233.229 GPRESSURE: 9770000 -129.132 40.7908 -76.9688 -33.5021 -292.441 172.31 25.7164 112.123 -245.067 PRESSAVG: 9770000 2.37457 -4.49208 35.4585 -4.49208 -6.21589 6.91486 35.4585 6.91489 -2.4243 GPRESSAVG: 9770000 2.4077 -4.22999 35.4388 -4.72461 -6.46422 6.88671 35.2739 6.89531 -2.24676 TIMING: 9770000 CPU: 25686.7, 0.00259684/step Wall: 25686.7, 0.00259684/step, 0.165909 hours remaining, 212.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9770000 636.2410 1891.8998 1885.7688 114.3136 -212564.6901 17767.8992 0.0000 0.0000 34417.9387 -155850.6290 297.9587 -190268.5677 -155758.0642 299.2127 -257.6286 -222.2133 562302.5422 -2.0885 -2.1011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9770000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9770000 WRITING COORDINATES TO RESTART FILE AT STEP 9770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9771000 157.077 -109.863 -204.027 -109.862 166.087 24.7789 -204.026 24.7792 -2.95027 GPRESSURE: 9771000 214.835 -147.072 -148.347 -70.7136 148.108 41.7443 -206.032 -7.81664 55.5037 PRESSAVG: 9771000 24.7167 1.63875 -12.5158 1.63877 -29.9476 20.3247 -12.5158 20.3248 21.2668 GPRESSAVG: 9771000 24.4928 1.66832 -12.6915 1.58252 -30.0563 20.327 -12.3054 20.3318 21.3483 TIMING: 9771000 CPU: 25689.3, 0.00261769/step Wall: 25689.3, 0.00261769/step, 0.166514 hours remaining, 212.417969 MB of memory in use. ENERGY: 9771000 626.5140 1893.1001 1838.9154 115.8396 -213266.5418 18294.9407 0.0000 0.0000 34425.5687 -156071.6632 298.0248 -190497.2319 -155976.1505 298.8438 106.7381 139.4822 561557.3858 5.3453 5.2616 PRESSURE: 9772000 -79.8065 10.8673 37.0274 10.8653 -146.718 12.5919 37.0278 12.5918 113.559 GPRESSURE: 9772000 -86.8101 -29.5273 72.2469 -51.5281 -95.7432 26.4307 34.5783 -44.7429 155.206 PRESSAVG: 9772000 3.40784 -1.92224 0.645146 -1.92227 14.6019 7.54289 0.645111 7.54288 -12.4729 GPRESSAVG: 9772000 3.61959 -2.2376 0.839181 -1.5327 14.732 7.377 0.303518 7.12609 -12.8586 TIMING: 9772000 CPU: 25691.9, 0.00260524/step Wall: 25691.9, 0.00260524/step, 0.164998 hours remaining, 212.417969 MB of memory in use. ENERGY: 9772000 614.6871 1895.3610 1848.7274 110.1652 -212886.6626 18155.0018 0.0000 0.0000 34480.9304 -155781.7898 298.5041 -190262.7203 -155682.4883 298.9598 -37.6552 -9.1157 562137.3470 1.8456 1.8310 LDB: ============= START OF LOAD BALANCING ============== 25696.1 LDB: ============== END OF LOAD BALANCING =============== 25696.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25696.1 LDB: ============= START OF LOAD BALANCING ============== 25696.3 LDB: Largest compute 5808 load 0.023660 is 19.7% of average load 0.120362 LDB: Average compute 0.001357 is 1.1% of average load 0.120362 LDB: TIME 25696.3 LOAD: AVG 0.120362 MAX 0.168121 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.539 MB LDB: TIME 25696.3 LOAD: AVG 0.120362 MAX 0.168121 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: TIME 25696.3 LOAD: AVG 0.120362 MAX 0.168121 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25696.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25696.3 PRESSURE: 9773000 137.765 64.6226 79.2852 64.6231 -99.8815 200.455 79.2858 200.455 -14.4872 GPRESSURE: 9773000 165.262 116.923 124.145 13.8711 -18.1058 234.334 94.7639 144.474 -36.2853 PRESSAVG: 9773000 -3.997 5.90441 -1.75783 5.90443 -44.9527 -10.1203 -1.75781 -10.1203 42.3004 GPRESSAVG: 9773000 -4.09658 6.10398 -1.67439 5.28992 -44.801 -10.3016 -1.75339 -9.68808 42.2419 TIMING: 9773000 CPU: 25694.5, 0.00261218/step Wall: 25694.5, 0.00261218/step, 0.164713 hours remaining, 212.171875 MB of memory in use. ENERGY: 9773000 645.0616 1870.9220 1838.8782 90.3611 -213515.3984 18498.1049 0.0000 0.0000 34768.5577 -155803.5130 300.9941 -190572.0707 -155705.6333 299.6476 7.7989 36.9568 562679.2275 -2.2164 -2.2186 PRESSURE: 9774000 -275.472 90.0884 17.7351 90.0885 -88.8037 33.3576 17.7376 33.3566 -20.3287 GPRESSURE: 9774000 -265.317 108.32 109.081 91.1597 -34.0015 -0.15229 -16.2346 75.7016 5.37484 PRESSAVG: 9774000 13.1132 -32.7058 -6.49376 -32.7058 5.06458 5.42666 -6.49374 5.42666 1.27026 GPRESSAVG: 9774000 13.2898 -32.6002 -6.63631 -32.4867 4.50343 5.66525 -6.25379 5.12831 1.8008 TIMING: 9774000 CPU: 25697.1, 0.00260808/step Wall: 25697.1, 0.00260808/step, 0.16373 hours remaining, 212.171875 MB of memory in use. ENERGY: 9774000 649.3286 1929.7772 1870.3180 105.5021 -212840.7048 17910.2549 0.0000 0.0000 34515.6164 -155859.9077 298.8043 -190375.5240 -155770.7874 298.4423 -128.2016 -97.9813 563784.9733 6.4827 6.5313 PRESSURE: 9775000 -1.96655 99.8606 169.481 99.8618 79.8491 163.329 169.481 163.328 -293.138 GPRESSURE: 9775000 28.0062 112.179 206.677 88.3845 168.218 126.173 47.0745 126.976 -310.371 PRESSAVG: 9775000 33.6751 -35.5326 25.5345 -35.5326 -16.8204 4.42435 25.5345 4.42434 2.44181 GPRESSAVG: 9775000 33.5423 -35.844 25.5613 -35.4891 -16.2335 4.44237 25.5637 4.86367 1.86254 TIMING: 9775000 CPU: 25699.7, 0.00260152/step Wall: 25699.7, 0.00260152/step, 0.162595 hours remaining, 212.171875 MB of memory in use. ENERGY: 9775000 651.5324 1932.4485 1837.4987 117.7792 -212741.0121 17973.4206 0.0000 0.0000 34579.1856 -155649.1471 299.3547 -190228.3327 -155549.3745 299.3221 -71.7518 -38.0490 562368.1130 6.4321 6.3905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9775000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9775000 WRITING COORDINATES TO RESTART FILE AT STEP 9775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9776000 59.3457 9.90363 80.7241 9.90248 192.011 -156.62 80.7232 -156.618 196.786 GPRESSURE: 9776000 136.059 29.3361 110.884 -3.08963 187.351 -218.053 75.7344 -86.5686 215.777 PRESSAVG: 9776000 9.59006 -9.27763 9.99337 -9.27764 -7.58764 4.02904 9.99341 4.02903 8.96063 GPRESSAVG: 9776000 9.54418 -9.11854 10.2495 -9.05578 -7.73171 3.95499 10.0944 4.17582 9.26556 TIMING: 9776000 CPU: 25702.4, 0.0026872/step Wall: 25702.4, 0.0026872/step, 0.167204 hours remaining, 212.171875 MB of memory in use. ENERGY: 9776000 634.9704 1910.6779 1830.1079 103.9766 -212741.2275 18311.0695 0.0000 0.0000 34660.6621 -155289.7631 300.0600 -189950.4252 -155197.2792 300.3299 149.3809 179.7291 560828.3455 3.6544 3.6927 LDB: ============= START OF LOAD BALANCING ============== 25706.6 LDB: ============== END OF LOAD BALANCING =============== 25706.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25706.6 LDB: ============= START OF LOAD BALANCING ============== 25706.8 LDB: Largest compute 5808 load 0.023606 is 19.6% of average load 0.120344 LDB: Average compute 0.001353 is 1.1% of average load 0.120344 LDB: TIME 25706.8 LOAD: AVG 0.120344 MAX 0.169821 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.594 MB LDB: TIME 25706.8 LOAD: AVG 0.120344 MAX 0.169821 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: TIME 25706.8 LOAD: AVG 0.120344 MAX 0.169821 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: ============== END OF LOAD BALANCING =============== 25706.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25706.8 PRESSURE: 9777000 -28.0845 -12.9491 120.643 -12.9481 -90.0728 155.455 120.644 155.456 -110.7 GPRESSURE: 9777000 21.1267 114.947 67.3669 -17.1571 -96.3534 113.569 60.9361 104.437 -45.7908 PRESSAVG: 9777000 10.0998 -22.0766 12.1805 -22.0766 -6.73282 19.6644 12.1805 19.6644 -14.7191 GPRESSAVG: 9777000 10.1377 -22.2842 12.0946 -21.9901 -6.83224 20.0053 12.1474 19.2155 -14.7624 TIMING: 9777000 CPU: 25705, 0.0026121/step Wall: 25705, 0.0026121/step, 0.161805 hours remaining, 211.464844 MB of memory in use. ENERGY: 9777000 659.0859 1871.1781 1850.1704 124.7204 -212723.2864 18067.3740 0.0000 0.0000 34312.0698 -155838.6877 297.0422 -190150.7575 -155750.9372 299.9506 -76.2859 -40.3392 563533.7821 -3.7840 -3.8190 PRESSURE: 9778000 -222.411 -34.8127 5.71848 -34.8139 144.491 158.101 5.71837 158.101 -477.637 GPRESSURE: 9778000 -202.598 -60.0242 23.1461 8.55662 138.137 230.354 -29.0514 143.585 -411.245 PRESSAVG: 9778000 -34.0168 -16.882 6.31423 -16.882 7.54944 39.7102 6.31421 39.7102 16.5947 GPRESSAVG: 9778000 -34.2892 -17.0989 5.70614 -16.7363 7.69535 39.323 6.73594 40.0155 16.4768 TIMING: 9778000 CPU: 25707.6, 0.00259828/step Wall: 25707.6, 0.00259828/step, 0.160227 hours remaining, 211.464844 MB of memory in use. ENERGY: 9778000 637.7505 1899.3737 1837.8753 112.0791 -212795.8754 18104.0871 0.0000 0.0000 34563.4274 -155641.2823 299.2182 -190204.7097 -155556.6572 299.2513 -185.1856 -158.5685 562762.5862 -3.2909 -3.3723 PRESSURE: 9779000 -185.355 27.0276 -85.6135 27.0278 -144.112 158.304 -85.614 158.304 104.113 GPRESSURE: 9779000 -191.788 94.6608 -97.7945 -32.6174 -45.2224 84.5109 -82.1052 179.767 127.282 PRESSAVG: 9779000 1.22076 -13.831 14.0834 -13.831 29.6866 0.645427 14.0833 0.645389 -37.4409 GPRESSAVG: 9779000 1.29953 -13.2927 14.9929 -14.8449 29.9488 0.705013 13.5306 0.644809 -37.6011 TIMING: 9779000 CPU: 25710.2, 0.00259803/step Wall: 25710.2, 0.00259803/step, 0.15949 hours remaining, 211.464844 MB of memory in use. ENERGY: 9779000 642.9375 1904.9397 1882.6506 116.2991 -213162.0669 18236.1360 0.0000 0.0000 34655.6117 -155723.4922 300.0163 -190379.1040 -155623.8633 299.0567 -75.1180 -36.5763 562275.8440 -2.1778 -2.1176 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9780000 WRITING COORDINATES TO RESTART FILE AT STEP 9780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9780000 261.32 1.51998 53.1535 1.5199 244.978 21.9256 53.1536 21.9252 211.865 GPRESSURE: 9780000 275.728 47.3238 29.9622 -17.9886 249.169 14.6153 54.9997 62.5429 282.202 PRESSAVG: 9780000 9.08938 -20.8311 24.7552 -20.8311 21.6348 15.3521 24.7552 15.352 -17.4086 GPRESSAVG: 9780000 8.89925 -20.9497 24.2159 -20.1046 21.6932 15.311 25.3003 15.74 -17.2242 TIMING: 9780000 CPU: 25712.9, 0.00262952/step Wall: 25712.9, 0.00262952/step, 0.160693 hours remaining, 211.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9780000 638.6474 1959.2871 1826.3630 121.1882 -213637.7280 18615.6525 0.0000 0.0000 34515.2773 -155961.3126 298.8014 -190476.5899 -155867.3771 298.7349 239.3874 269.0328 561219.9493 4.4385 4.4561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9780000 WRITING VELOCITIES TO RESTART FILE AT STEP 9780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25717 LDB: ============== END OF LOAD BALANCING =============== 25717 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25717 LDB: ============= START OF LOAD BALANCING ============== 25717.3 LDB: Largest compute 5809 load 0.025661 is 21.3% of average load 0.120276 LDB: Average compute 0.001353 is 1.1% of average load 0.120276 LDB: TIME 25717.3 LOAD: AVG 0.120276 MAX 0.171082 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 25717.3 LOAD: AVG 0.120276 MAX 0.171082 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 25717.3 LOAD: AVG 0.120276 MAX 0.171082 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: ============== END OF LOAD BALANCING =============== 25717.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25717.3 PRESSURE: 9781000 -133.045 -65.9402 -79.4105 -65.9402 25.8813 -16.2793 -79.4095 -16.2795 -25.1295 GPRESSURE: 9781000 -61.2612 -71.1018 0.0305759 -23.7508 31.6861 104.516 -63.1576 -64.503 -4.24742 PRESSAVG: 9781000 -38.0233 -36.0576 17.6159 -36.0576 5.20353 -48.5294 17.6159 -48.5294 19.5332 GPRESSAVG: 9781000 -38.047 -36.0738 17.6947 -36.3079 5.19077 -48.6911 17.3469 -48.5056 19.4555 TIMING: 9781000 CPU: 25715.5, 0.00261834/step Wall: 25715.5, 0.00261834/step, 0.159282 hours remaining, 210.890625 MB of memory in use. ENERGY: 9781000 608.3697 1896.1329 1830.2132 108.1554 -213037.2941 18128.3959 0.0000 0.0000 34600.8138 -155865.2132 299.5419 -190466.0270 -155772.4743 298.4348 -44.0978 -11.2742 562442.4864 -4.4288 -4.4669 PRESSURE: 9782000 0.38 28.1895 -116.679 28.188 -112.917 -27.9025 -116.68 -27.9024 -176.524 GPRESSURE: 9782000 -4.33777 12.2252 -176.798 6.17483 -147.374 -38.6982 -56.6195 -6.03333 -27.3045 PRESSAVG: 9782000 -24.6234 11.4185 -24.7918 11.4185 13.2941 14.0324 -24.7918 14.0325 -0.164807 GPRESSAVG: 9782000 -24.6065 11.6706 -24.3838 11.4719 13.5057 13.767 -24.7051 13.8883 -0.0894425 TIMING: 9782000 CPU: 25718.1, 0.00259894/step Wall: 25718.1, 0.00259894/step, 0.15738 hours remaining, 211.093750 MB of memory in use. ENERGY: 9782000 647.6900 1908.5773 1858.6622 111.2179 -213577.0076 18215.1899 0.0000 0.0000 34408.1719 -156427.4983 297.8742 -190835.6702 -156330.7292 298.0381 -96.3537 -59.6720 560901.6464 -3.8314 -3.7301 PRESSURE: 9783000 -26.1505 73.6795 71.9543 73.6791 72.956 -192.243 71.9547 -192.245 257.307 GPRESSURE: 9783000 15.0285 87.5449 82.4284 79.3 103.867 -227.409 23.4994 -193.935 289.01 PRESSAVG: 9783000 -11.5784 -7.17429 7.21815 -7.17431 10.8796 -4.00817 7.21819 -4.00816 6.8319 GPRESSAVG: 9783000 -11.5721 -7.31516 6.82613 -7.22232 10.8606 -3.17819 7.25168 -4.00897 6.64128 TIMING: 9783000 CPU: 25720.7, 0.00259541/step Wall: 25720.7, 0.00259541/step, 0.156446 hours remaining, 211.093750 MB of memory in use. ENERGY: 9783000 635.1480 1916.3257 1827.7610 115.2194 -213427.3239 18284.8744 0.0000 0.0000 34593.6800 -156054.3154 299.4801 -190647.9954 -155955.2500 297.8888 101.3709 135.9682 560323.5741 2.0443 1.9766 PRESSURE: 9784000 139.992 21.0167 94.6344 21.0179 -164.153 -97.9655 94.6345 -97.9655 -125.067 GPRESSURE: 9784000 162.144 20.1963 66.3526 -84.769 -152.898 -51.9796 91.0812 -113.527 -66.8487 PRESSAVG: 9784000 17.2395 -6.38973 39.6189 -6.38972 -48.1003 -21.103 39.619 -21.103 42.5189 GPRESSAVG: 9784000 17.4194 -6.34613 39.7092 -6.54612 -48.1407 -21.3442 39.5051 -21.0662 42.424 TIMING: 9784000 CPU: 25723.3, 0.00258792/step Wall: 25723.3, 0.00258792/step, 0.155275 hours remaining, 211.093750 MB of memory in use. ENERGY: 9784000 669.7159 1945.6842 1820.7471 108.6437 -213243.4571 18190.0355 0.0000 0.0000 34509.0576 -155999.5731 298.7476 -190508.6307 -155902.3731 298.2225 -49.7429 -19.2009 562983.8414 3.8861 3.9009 LDB: ============= START OF LOAD BALANCING ============== 25727.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25727.4 LDB: =============== DONE WITH MIGRATION ================ 25727.4 LDB: ============= START OF LOAD BALANCING ============== 25727.7 LDB: Largest compute 5809 load 0.025272 is 21.0% of average load 0.120304 LDB: Average compute 0.001353 is 1.1% of average load 0.120304 LDB: TIME 25727.7 LOAD: AVG 0.120304 MAX 0.165779 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 25727.7 LOAD: AVG 0.120304 MAX 0.165779 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: TIME 25727.7 LOAD: AVG 0.120304 MAX 0.165779 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25727.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25727.7 PRESSURE: 9785000 36.7356 16.1631 1.09528 16.1632 -355.446 144.308 1.09611 144.307 -144.287 GPRESSURE: 9785000 39.8762 33.5682 -61.6968 38.7893 -321.259 124.598 59.2179 155.108 -78.5094 PRESSAVG: 9785000 19.9212 0.187997 3.05655 0.18803 -23.4586 5.6 3.05657 5.60004 0.444259 GPRESSAVG: 9785000 20.0137 -0.0539169 2.75548 0.846428 -24.0939 5.91648 3.52993 5.59007 0.823154 TIMING: 9785000 CPU: 25725.9, 0.00261384/step Wall: 25725.9, 0.00261384/step, 0.156104 hours remaining, 211.535156 MB of memory in use. ENERGY: 9785000 684.4530 1893.5255 1864.7957 107.0610 -213077.2879 18110.4301 0.0000 0.0000 34506.5561 -155910.4663 298.7259 -190417.0225 -155812.4012 298.6989 -154.3325 -119.9640 561885.8646 -1.0310 -1.0857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9785000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9785000 WRITING COORDINATES TO RESTART FILE AT STEP 9785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9786000 26.3307 2.62083 175.563 2.61911 -10.719 191.555 175.564 191.555 -124.061 GPRESSURE: 9786000 89.7289 -51.9168 121.005 44.336 -4.99489 181.39 214.799 166.97 -90.8682 PRESSAVG: 9786000 1.92872 15.978 14.7587 15.9779 -15.7866 29.0941 14.7587 29.094 30.6344 GPRESSAVG: 9786000 1.64927 16.29 15.0963 15.3254 -15.4589 29.0631 14.5513 28.527 30.49 TIMING: 9786000 CPU: 25728.5, 0.00266649/step Wall: 25728.5, 0.00266649/step, 0.158508 hours remaining, 211.535156 MB of memory in use. ENERGY: 9786000 645.2767 1899.3816 1835.8730 100.3244 -213092.4608 18141.1942 0.0000 0.0000 34436.3619 -156034.0490 298.1182 -190470.4109 -155942.5124 298.9430 -36.1497 -2.0447 562324.9688 5.5922 5.5601 PRESSURE: 9787000 -61.7131 -100.476 -61.5597 -100.475 -47.4207 67.1296 -61.5605 67.13 38.0621 GPRESSURE: 9787000 -53.3682 -86.7062 -93.7427 -111.631 -35.6861 -8.57633 -98.1617 120.933 121.57 PRESSAVG: 9787000 -2.32682 10.8398 -13.4735 10.8398 26.6152 17.4888 -13.4735 17.4888 0.636696 GPRESSAVG: 9787000 -2.23063 10.7885 -13.5054 10.897 26.682 17.278 -13.4449 17.9358 0.345633 TIMING: 9787000 CPU: 25731.1, 0.00259143/step Wall: 25731.1, 0.00259143/step, 0.153326 hours remaining, 211.738281 MB of memory in use. ENERGY: 9787000 618.0644 1860.6399 1826.9312 109.5120 -212733.8535 18058.8095 0.0000 0.0000 34402.4905 -155857.4060 297.8250 -190259.8964 -155758.7737 299.3340 -23.6906 10.8386 561846.6939 8.3083 8.2657 PRESSURE: 9788000 -152.078 25.4715 65.9096 25.4711 39.1307 60.0662 65.9091 60.0656 -168.414 GPRESSURE: 9788000 -108.011 14.0729 78.8072 37.605 119.858 100.9 82.2922 98.438 -186.128 PRESSAVG: 9788000 -4.4092 -17.7757 -31.9253 -17.7757 -15.6109 -23.073 -31.9253 -23.0729 29.3882 GPRESSAVG: 9788000 -4.29797 -17.7608 -32.0775 -17.9088 -15.4113 -23.1435 -32.0958 -22.9087 29.3349 TIMING: 9788000 CPU: 25733.7, 0.00259234/step Wall: 25733.7, 0.00259234/step, 0.15266 hours remaining, 211.738281 MB of memory in use. ENERGY: 9788000 661.9771 1883.6945 1818.6760 100.7979 -212950.5158 17926.9910 0.0000 0.0000 34601.4985 -155956.8809 299.5478 -190558.3794 -155864.0665 299.3994 -93.7870 -58.0938 561558.6510 3.1227 3.2085 LDB: ============= START OF LOAD BALANCING ============== 25737.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25737.9 LDB: =============== DONE WITH MIGRATION ================ 25737.9 LDB: ============= START OF LOAD BALANCING ============== 25738.1 LDB: Largest compute 5809 load 0.024791 is 20.6% of average load 0.120355 LDB: Average compute 0.001358 is 1.1% of average load 0.120355 LDB: TIME 25738.1 LOAD: AVG 0.120355 MAX 0.168641 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.629 MB LDB: TIME 25738.1 LOAD: AVG 0.120355 MAX 0.168641 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: TIME 25738.1 LOAD: AVG 0.120355 MAX 0.168641 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25738.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25738.1 PRESSURE: 9789000 51.6159 -130.162 67.6505 -130.162 35.1048 141.235 67.649 141.233 -5.17729 GPRESSURE: 9789000 98.1845 -73.8062 140.578 -168.598 -6.43754 115.402 -35.3092 114.504 90.371 PRESSAVG: 9789000 20.4691 27.9745 -22.526 27.9745 -2.41822 58.0992 -22.526 58.0991 -6.12305 GPRESSAVG: 9789000 20.6011 27.992 -22.3055 28.0225 -2.6013 58.0822 -22.7587 58.0665 -6.06807 TIMING: 9789000 CPU: 25736.3, 0.00260616/step Wall: 25736.3, 0.00260616/step, 0.15275 hours remaining, 210.496094 MB of memory in use. ENERGY: 9789000 619.5927 1850.8772 1812.9663 106.8318 -213470.9600 18416.1114 0.0000 0.0000 34563.7441 -156100.8366 299.2210 -190664.5806 -156002.1330 298.5777 27.1811 60.7060 561926.2400 3.9759 3.9772 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9790000 WRITING COORDINATES TO RESTART FILE AT STEP 9790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9790000 139.22 32.7047 16.4674 32.7045 124.319 3.33433 16.4678 3.33488 -243.464 GPRESSURE: 9790000 224.147 -82.0496 101.825 -5.9207 109.988 -3.43626 -16.0175 0.392547 -224.718 PRESSAVG: 9790000 37.1543 15.65 -3.43967 15.65 -6.2302 16.2575 -3.43966 16.2574 -23.3689 GPRESSAVG: 9790000 37.0796 15.8077 -3.59377 15.2783 -6.21922 16.458 -2.94623 15.9101 -23.4228 TIMING: 9790000 CPU: 25739, 0.00266031/step Wall: 25739, 0.00266031/step, 0.155185 hours remaining, 210.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9790000 635.7669 1874.3604 1837.7450 101.7327 -213434.3513 18399.1107 0.0000 0.0000 34217.9234 -156367.7122 296.2272 -190585.6355 -156279.5475 297.4073 6.6915 36.4723 561486.5797 2.5184 2.4792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9790000 PRESSURE: 9791000 -191.897 242.812 60.6859 242.813 -23.5002 229.66 60.6865 229.662 87.9418 GPRESSURE: 9791000 -170.339 211.909 58.5339 176.798 26.5029 242.089 102.872 251.2 101.8 PRESSAVG: 9791000 27.1332 6.26302 -6.75782 6.26301 17.0358 -23.7246 -6.75784 -23.7246 -40.3716 GPRESSAVG: 9791000 27.0022 6.18753 -6.95022 6.61581 16.9821 -23.5741 -7.15868 -23.3779 -40.2022 TIMING: 9791000 CPU: 25741.6, 0.00260131/step Wall: 25741.6, 0.00260131/step, 0.151021 hours remaining, 210.566406 MB of memory in use. ENERGY: 9791000 643.6212 1844.8617 1845.7458 117.9726 -212939.4326 18240.6979 0.0000 0.0000 34247.7390 -155998.7944 296.4853 -190246.5334 -155900.2280 298.2150 -42.4852 -14.0120 563355.4243 1.2658 1.2607 PRESSURE: 9792000 -84.8718 -144.199 53.4029 -144.197 -304.309 11.2191 53.404 11.218 -105.182 GPRESSURE: 9792000 -15.0663 -93.6243 156.594 -133.568 -283.804 10.5559 67.6674 63.2946 -110.008 PRESSAVG: 9792000 0.146447 8.64834 -7.73955 8.64834 26.008 19.3671 -7.73951 19.3672 -6.30231 GPRESSAVG: 9792000 0.009378 8.14113 -7.43643 8.72821 26.0042 19.6862 -7.32386 19.1616 -6.21216 TIMING: 9792000 CPU: 25744.2, 0.0025924/step Wall: 25744.2, 0.0025924/step, 0.149783 hours remaining, 210.769531 MB of memory in use. ENERGY: 9792000 687.3236 1872.8957 1843.0580 100.3897 -212860.1120 17954.1537 0.0000 0.0000 34640.8250 -155761.4663 299.8883 -190402.2913 -155659.1883 299.0057 -164.7874 -136.2929 562891.3215 6.6174 6.6005 LDB: ============= START OF LOAD BALANCING ============== 25748.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25748.3 LDB: =============== DONE WITH MIGRATION ================ 25748.3 LDB: ============= START OF LOAD BALANCING ============== 25748.6 LDB: Largest compute 5809 load 0.022947 is 19.1% of average load 0.120275 LDB: Average compute 0.001351 is 1.1% of average load 0.120275 LDB: TIME 25748.6 LOAD: AVG 0.120275 MAX 0.166466 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.109 MB LDB: TIME 25748.6 LOAD: AVG 0.120275 MAX 0.166466 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: TIME 25748.6 LOAD: AVG 0.120275 MAX 0.166466 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25748.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25748.6 PRESSURE: 9793000 -168.362 100.692 91.3458 100.692 -57.3357 114.516 91.3466 114.516 -100.792 GPRESSURE: 9793000 -124.197 86.7353 54.5904 95.0658 -30.8918 125.454 131.76 70.2554 -56.9782 PRESSAVG: 9793000 25.9365 11.667 42.5317 11.6671 -33.4627 34.6039 42.5317 34.6039 8.51328 GPRESSAVG: 9793000 25.8072 11.5083 42.4155 11.3866 -33.531 34.1451 42.1466 34.6409 8.42962 TIMING: 9793000 CPU: 25746.8, 0.00261008/step Wall: 25746.8, 0.00261008/step, 0.15008 hours remaining, 210.765625 MB of memory in use. ENERGY: 9793000 628.8435 1801.6437 1844.8641 108.8350 -213498.0902 18292.4339 0.0000 0.0000 34537.3202 -156284.1498 298.9922 -190821.4700 -156183.1109 298.6066 -108.8300 -70.6889 562337.7418 0.3290 0.2353 PRESSURE: 9794000 76.1025 113.764 -88.0419 113.764 118.342 -122.177 -88.042 -122.176 10.2204 GPRESSURE: 9794000 140.787 50.2739 -128.27 84.6603 91.3165 -70.7063 -50.8174 -102.351 68.7142 PRESSAVG: 9794000 35.5729 32.7728 -8.31063 32.7728 -11.7189 -30.3235 -8.31065 -30.3235 -4.79939 GPRESSAVG: 9794000 35.5127 33.1606 -8.47705 33.2085 -11.7556 -30.1114 -8.05959 -30.2312 -4.64657 TIMING: 9794000 CPU: 25749.4, 0.00259449/step Wall: 25749.4, 0.00259449/step, 0.148463 hours remaining, 210.968750 MB of memory in use. ENERGY: 9794000 606.2829 1899.0710 1838.5886 118.2473 -213284.9844 18345.2911 0.0000 0.0000 34556.6615 -155920.8420 299.1597 -190477.5035 -155826.9549 298.3986 68.2216 100.2725 561847.7989 6.3515 6.3702 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9795000 WRITING COORDINATES TO RESTART FILE AT STEP 9795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9795000 -314.051 63.1479 -66.7399 63.1464 -81.4875 -41.2094 -66.7395 -41.2094 88.4562 GPRESSURE: 9795000 -276.699 82.7846 -19.6237 117.608 -23.3637 14.731 -52.0315 -77.0506 79.8955 PRESSAVG: 9795000 -1.73254 25.1229 14.6176 25.1229 -0.435571 30.0062 14.6176 30.0062 7.42012 GPRESSAVG: 9795000 -1.50186 25.0905 14.6424 24.7929 -0.349614 29.7143 14.3566 30.0603 7.16427 TIMING: 9795000 CPU: 25752, 0.00264077/step Wall: 25752, 0.00264077/step, 0.150377 hours remaining, 210.968750 MB of memory in use. ENERGY: 9795000 655.3397 1804.1129 1837.9236 112.9864 -212932.2961 18026.2776 0.0000 0.0000 34613.2485 -155882.4074 299.6496 -190495.6559 -155782.9890 298.4385 -102.3609 -73.3891 563186.3406 1.7507 1.7709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9795000 PRESSURE: 9796000 80.5737 -15.6358 -8.54982 -15.6362 -62.8123 116.995 -8.55165 116.996 8.37304 GPRESSURE: 9796000 138.532 20.3533 -35.545 -65.1873 -70.1005 166.874 -17.399 101.759 63.0674 PRESSAVG: 9796000 -25.236 5.24464 -14.6901 5.24464 6.65489 -36.4484 -14.6901 -36.4484 4.87793 GPRESSAVG: 9796000 -25.3098 5.45927 -14.6695 4.95203 6.74565 -36.1605 -14.4772 -36.9128 4.99049 TIMING: 9796000 CPU: 25754.6, 0.00260361/step Wall: 25754.6, 0.00260361/step, 0.147538 hours remaining, 210.968750 MB of memory in use. ENERGY: 9796000 623.9766 1871.7004 1837.8256 97.8245 -213574.1493 18363.7284 0.0000 0.0000 34465.5184 -156313.5755 298.3706 -190779.0939 -156222.0902 297.8106 8.7115 43.8329 560827.0043 -4.5677 -4.5245 LDB: ============= START OF LOAD BALANCING ============== 25758.8 LDB: ============== END OF LOAD BALANCING =============== 25758.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25758.8 LDB: ============= START OF LOAD BALANCING ============== 25759 LDB: Largest compute 5809 load 0.025127 is 20.9% of average load 0.120301 LDB: Average compute 0.001352 is 1.1% of average load 0.120301 LDB: TIME 25759 LOAD: AVG 0.120301 MAX 0.166802 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25759 LOAD: AVG 0.120301 MAX 0.166802 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 25759 LOAD: AVG 0.120301 MAX 0.166802 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 25759 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25759.1 PRESSURE: 9797000 -201.274 -149.22 -61.1928 -149.219 -185.212 127.93 -61.1928 127.931 14.6671 GPRESSURE: 9797000 -225.88 -99.8648 -135.694 -247.643 -109.406 127.889 -26.9438 115.409 57.1747 PRESSAVG: 9797000 71.6312 16.2408 -25.904 16.2409 -40.1774 8.34841 -25.904 8.34841 -13.2824 GPRESSAVG: 9797000 71.5552 15.9321 -25.5755 16.7033 -39.9785 8.38428 -25.7329 8.64402 -13.4651 TIMING: 9797000 CPU: 25757.3, 0.00261895/step Wall: 25757.3, 0.00261895/step, 0.14768 hours remaining, 211.222656 MB of memory in use. ENERGY: 9797000 682.3124 1923.1068 1836.3294 100.0645 -213234.1872 18078.1785 0.0000 0.0000 34442.5094 -156171.6862 298.1715 -190614.1956 -156085.9244 297.9860 -123.9397 -92.7037 561040.1143 6.0571 6.0372 PRESSURE: 9798000 -146.644 9.72562 -125.986 9.72562 -243.936 -134.723 -125.986 -134.723 83.6845 GPRESSURE: 9798000 -86.7533 23.4242 -90.5531 38.2645 -205.307 -120.613 -119.032 -94.2621 84.0393 PRESSAVG: 9798000 36.9996 22.0651 13.5198 22.0651 -8.4157 6.26139 13.5198 6.26143 -2.3884 GPRESSAVG: 9798000 36.752 22.8626 13.8561 21.4133 -8.59963 5.8215 13.7593 6.15521 -2.25849 TIMING: 9798000 CPU: 25759.9, 0.0026045/step Wall: 25759.9, 0.0026045/step, 0.146141 hours remaining, 211.222656 MB of memory in use. ENERGY: 9798000 634.9211 1903.1292 1830.1600 100.3795 -212990.7255 18027.3808 0.0000 0.0000 34462.1534 -156032.6015 298.3415 -190494.7549 -155940.7705 298.3745 -102.2986 -69.3403 562254.8850 8.7318 8.6313 PRESSURE: 9799000 -201.411 -39.0304 -62.6943 -39.0295 243.638 138.426 -62.6937 138.426 32.9046 GPRESSURE: 9799000 -104.133 -2.69968 -110.199 -103.474 251.889 100.406 -39.8092 145.091 24.9425 PRESSAVG: 9799000 -18.2781 1.67194 0.0155602 1.67195 12.7219 -40.3001 0.0155799 -40.3001 7.84633 GPRESSAVG: 9799000 -18.4063 1.15636 -0.576769 1.80312 12.6613 -40.1559 0.189415 -40.1277 7.99611 TIMING: 9799000 CPU: 25762.5, 0.00260103/step Wall: 25762.5, 0.00260103/step, 0.145224 hours remaining, 211.222656 MB of memory in use. ENERGY: 9799000 600.7369 1950.8475 1848.8373 106.1519 -212453.3233 17810.1756 0.0000 0.0000 34499.7493 -155636.8246 298.6670 -190136.5739 -155545.2324 298.7288 25.0439 57.5662 560321.5283 0.7634 0.7504 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9800000 WRITING COORDINATES TO RESTART FILE AT STEP 9800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9800000 11.7669 31.9012 14.3155 31.9013 -2.89385 -140.879 14.3142 -140.879 155.894 GPRESSURE: 9800000 85.1325 -37.9606 26.5902 9.60809 24.263 -122.918 62.8324 -41.756 159.782 PRESSAVG: 9800000 5.8138 6.45426 -8.84039 6.45427 6.74541 7.2237 -8.84044 7.22365 -4.27086 GPRESSAVG: 9800000 6.00493 6.46294 -8.46877 6.70007 6.66183 7.37558 -8.94907 7.24758 -4.56969 TIMING: 9800000 CPU: 25765.1, 0.00261692/step Wall: 25765.1, 0.00261692/step, 0.145384 hours remaining, 211.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9800000 615.5705 1928.7250 1845.9478 108.9037 -213349.1638 18252.3756 0.0000 0.0000 34600.5254 -155997.1159 299.5394 -190597.6413 -155906.1842 298.9382 54.9224 89.7259 561182.7800 2.7628 2.6990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800000 LDB: ============= START OF LOAD BALANCING ============== 25769.2 LDB: ============== END OF LOAD BALANCING =============== 25769.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25769.2 LDB: ============= START OF LOAD BALANCING ============== 25769.5 LDB: Largest compute 5809 load 0.024698 is 20.5% of average load 0.120278 LDB: Average compute 0.001351 is 1.1% of average load 0.120278 LDB: TIME 25769.5 LOAD: AVG 0.120278 MAX 0.1685 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25769.5 LOAD: AVG 0.120278 MAX 0.1685 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: TIME 25769.5 LOAD: AVG 0.120278 MAX 0.1685 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25769.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25769.5 PRESSURE: 9801000 -103.467 -36.2774 -32.6723 -36.2778 28.3944 -15.3438 -32.6722 -15.3425 -13.1778 GPRESSURE: 9801000 58.2421 -81.2029 -43.7854 36.6595 -29.5562 -41.4327 -32.6982 17.0505 -33.1087 PRESSAVG: 9801000 10.1933 -6.00328 16.5392 -6.00332 -4.54106 0.99403 16.5392 0.994033 -0.586253 GPRESSAVG: 9801000 10.4776 -6.0807 16.4035 -5.633 -4.93925 0.943064 16.5339 1.02693 -0.827291 TIMING: 9801000 CPU: 25767.7, 0.00262348/step Wall: 25767.7, 0.00262348/step, 0.14502 hours remaining, 211.722656 MB of memory in use. ENERGY: 9801000 658.4266 1852.1267 1819.3797 98.3951 -213020.6077 18205.2214 0.0000 0.0000 34689.5461 -155697.5121 300.3101 -190387.0582 -155600.2155 299.1561 -29.4167 -1.4743 561234.7995 1.6887 1.5704 PRESSURE: 9802000 -48.7112 1.29774 -52.3497 1.29686 157.015 -109.495 -52.3493 -109.495 -53.1545 GPRESSURE: 9802000 19.4327 60.522 -50.6522 -85.074 128.318 -104.982 -103.451 -89.7253 11.1118 PRESSAVG: 9802000 -0.860045 -7.11248 -8.00805 -7.11247 -5.98869 -14.594 -8.00806 -14.5941 2.36027 GPRESSAVG: 9802000 -1.30043 -7.06529 -7.80297 -7.78464 -5.62386 -14.3605 -8.42033 -14.9702 2.57824 TIMING: 9802000 CPU: 25770.3, 0.0025921/step Wall: 25770.3, 0.0025921/step, 0.142566 hours remaining, 211.792969 MB of memory in use. ENERGY: 9802000 622.9094 1849.1514 1834.0108 108.3073 -212892.4071 18076.1734 0.0000 0.0000 34624.8156 -155777.0392 299.7497 -190401.8548 -155679.3347 299.6373 18.3831 52.9541 561699.5352 -1.4962 -1.4487 PRESSURE: 9803000 -144.873 24.816 58.7092 24.817 54.637 92.3764 58.7099 92.3759 128.377 GPRESSURE: 9803000 -94.8032 59.4828 165.407 -5.34161 105.265 97.7721 6.55491 117.374 127.671 PRESSAVG: 9803000 -10.0993 -4.83339 -31.1785 -4.83339 25.5006 29.3541 -31.1785 29.3541 -21.1988 GPRESSAVG: 9803000 -10.0915 -5.07183 -31.2991 -4.07268 25.4909 29.0505 -30.6523 29.6629 -21.1808 TIMING: 9803000 CPU: 25772.9, 0.00260153/step Wall: 25772.9, 0.00260153/step, 0.142362 hours remaining, 211.792969 MB of memory in use. ENERGY: 9803000 642.8736 1904.0559 1821.5580 103.1797 -212933.4868 18236.6128 0.0000 0.0000 34529.1666 -155696.0401 298.9216 -190225.2067 -155605.0433 299.0416 12.7134 46.0443 561301.5078 -1.9325 -1.9271 PRESSURE: 9804000 82.7035 143.089 6.35501 143.088 45.8843 79.9578 6.35398 79.9573 -1.8102 GPRESSURE: 9804000 52.1294 41.0049 -15.4559 156.01 97.039 64.7663 5.79853 107.277 70.1684 PRESSAVG: 9804000 13.9007 17.8635 31.1331 17.8635 -30.1858 9.6739 31.133 9.6739 19.7782 GPRESSAVG: 9804000 13.7798 17.65 31.2438 17.5361 -30.2587 9.28897 30.786 9.74178 19.7486 TIMING: 9804000 CPU: 25775.5, 0.00259796/step Wall: 25775.5, 0.00259796/step, 0.141444 hours remaining, 211.847656 MB of memory in use. ENERGY: 9804000 657.5831 1918.1022 1819.9012 107.6381 -213014.8231 18285.6334 0.0000 0.0000 34540.6529 -155685.3122 299.0211 -190225.9651 -155591.8305 299.7231 42.2592 73.1123 562082.1269 1.1644 1.0899 LDB: ============= START OF LOAD BALANCING ============== 25779.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25779.6 LDB: =============== DONE WITH MIGRATION ================ 25779.6 LDB: ============= START OF LOAD BALANCING ============== 25779.9 LDB: Largest compute 5809 load 0.024268 is 20.2% of average load 0.120374 LDB: Average compute 0.001354 is 1.1% of average load 0.120374 LDB: TIME 25779.9 LOAD: AVG 0.120374 MAX 0.165675 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25779.9 LOAD: AVG 0.120374 MAX 0.165675 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 25779.9 LOAD: AVG 0.120374 MAX 0.165675 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25779.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25779.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9805000 WRITING COORDINATES TO RESTART FILE AT STEP 9805000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9805000 126.898 94.8894 -102.362 94.8896 -228.724 192.213 -102.362 192.213 24.3519 GPRESSURE: 9805000 137.123 146.787 -172.555 140.86 -198.717 167.171 -28.2535 201.665 72.5147 PRESSAVG: 9805000 -0.156689 -8.74923 -34.5491 -8.74922 -19.9815 -4.36854 -34.5491 -4.36859 11.6239 GPRESSAVG: 9805000 0.0863646 -8.34704 -34.4517 -8.92066 -20.1203 -4.14913 -34.1647 -4.55875 11.6495 TIMING: 9805000 CPU: 25778.2, 0.0026788/step Wall: 25778.2, 0.0026788/step, 0.145102 hours remaining, 213.144531 MB of memory in use. ENERGY: 9805000 657.0887 1871.7729 1809.4631 110.9453 -213448.4358 18482.9309 0.0000 0.0000 34666.5434 -155849.6915 300.1109 -190516.2349 -155758.9319 298.4770 -25.8246 3.6404 565249.0835 -2.8381 -2.7948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9805000 WRITING VELOCITIES TO RESTART FILE AT STEP 9805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9806000 -252.839 -26.9362 -82.2579 -26.9365 -90.2048 -1.17465 -82.2582 -1.17397 -10.9718 GPRESSURE: 9806000 -168.283 18.0897 -36.8973 -27.8766 -63.8019 -7.974 -129.013 -43.0492 -21.9792 PRESSAVG: 9806000 19.587 -20.0063 -34.3424 -20.0064 27.0514 5.65174 -34.3424 5.65176 -26.4947 GPRESSAVG: 9806000 19.5037 -20.0336 -34.5387 -19.9915 27.1067 5.5737 -34.2384 5.86603 -26.6933 TIMING: 9806000 CPU: 25780.8, 0.00261263/step Wall: 25780.8, 0.00261263/step, 0.140792 hours remaining, 213.144531 MB of memory in use. ENERGY: 9806000 657.1858 1850.1668 1810.7433 104.5907 -212957.0507 18215.7363 0.0000 0.0000 34715.4434 -155603.1845 300.5343 -190318.6278 -155501.0531 299.4671 -118.0052 -84.6881 564066.0917 6.7146 6.6391 PRESSURE: 9807000 124.741 77.7312 21.3332 77.7316 29.9443 81.0232 21.3332 81.0219 6.87312 GPRESSURE: 9807000 133.332 49.1157 57.8586 81.84 94.863 69.2672 -15.4484 55.4143 45.6968 PRESSAVG: 9807000 9.03392 -0.187032 -11.0301 -0.187026 4.25667 10.2602 -11.0301 10.2602 0.62033 GPRESSAVG: 9807000 8.86306 -0.32794 -11.0349 -0.104519 4.26793 10.5752 -11.212 9.87729 0.694637 TIMING: 9807000 CPU: 25783.4, 0.0025953/step Wall: 25783.4, 0.0025953/step, 0.139137 hours remaining, 213.144531 MB of memory in use. ENERGY: 9807000 685.5858 1891.3114 1812.8155 108.1259 -212949.2061 18301.9041 0.0000 0.0000 34554.3824 -155595.0812 299.1399 -190149.4636 -155500.1201 299.6765 53.8528 91.2973 561873.2471 4.6370 4.6085 PRESSURE: 9808000 24.5044 29.5502 -22.3542 29.5521 130.631 23.0762 -22.3533 23.0774 -64.1724 GPRESSURE: 9808000 71.7317 6.43037 54.5835 17.8908 112.744 94.2183 -80.1537 -36.2895 8.68482 PRESSAVG: 9808000 -7.28634 4.24282 -11.5673 4.24278 6.04641 1.99124 -11.5673 1.99124 4.1194 GPRESSAVG: 9808000 -7.29315 3.91789 -11.5516 4.23164 6.34211 1.92011 -11.6734 2.09375 4.05788 TIMING: 9808000 CPU: 25786, 0.0025907/step Wall: 25786, 0.0025907/step, 0.138171 hours remaining, 213.144531 MB of memory in use. ENERGY: 9808000 639.6831 1977.3598 1817.6370 95.9188 -212697.5258 18142.2067 0.0000 0.0000 34552.6120 -155472.1085 299.1246 -190024.7206 -155377.0329 299.9136 30.3209 64.3867 561635.5745 0.9598 1.0356 LDB: ============= START OF LOAD BALANCING ============== 25790.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25790.1 LDB: =============== DONE WITH MIGRATION ================ 25790.1 LDB: ============= START OF LOAD BALANCING ============== 25790.4 LDB: Largest compute 5798 load 0.023531 is 19.6% of average load 0.120300 LDB: Average compute 0.001348 is 1.1% of average load 0.120300 LDB: TIME 25790.4 LOAD: AVG 0.1203 MAX 0.170022 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.363 MB LDB: TIME 25790.4 LOAD: AVG 0.1203 MAX 0.170022 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.363 MB LDB: TIME 25790.4 LOAD: AVG 0.1203 MAX 0.170022 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.363 MB LDB: ============== END OF LOAD BALANCING =============== 25790.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25790.4 PRESSURE: 9809000 -112.312 -101.397 128.392 -101.396 172.27 1.58538 128.391 1.5858 -94.2836 GPRESSURE: 9809000 -99.2431 -117.678 157.228 -132.043 204.241 44.3514 153.169 -53.175 -46.4858 PRESSAVG: 9809000 30.2049 -8.51332 17.2613 -8.51329 9.448 -5.3536 17.2613 -5.35358 -22.4018 GPRESSAVG: 9809000 30.2686 -8.20845 17.0967 -8.75523 9.01042 -5.31281 17.5242 -5.51448 -22.311 TIMING: 9809000 CPU: 25788.6, 0.00261487/step Wall: 25788.6, 0.00261487/step, 0.138733 hours remaining, 212.105469 MB of memory in use. ENERGY: 9809000 625.3473 1911.8402 1828.6835 102.4184 -212672.7019 18090.2381 0.0000 0.0000 34680.8392 -155433.3351 300.2347 -190114.1743 -155341.6268 300.0024 -11.4417 19.5040 562358.7010 5.7504 5.6560 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9810000 WRITING COORDINATES TO RESTART FILE AT STEP 9810000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9810000 -255.707 172.297 41.1468 172.298 -370.84 -64.9027 41.148 -64.9041 -157.823 GPRESSURE: 9810000 -233.801 116.364 -34.8248 129.656 -333.1 -134.891 142.262 -36.1345 -109.818 PRESSAVG: 9810000 -21.549 30.2222 -53.0957 30.2223 -5.90503 -9.0899 -53.0956 -9.08991 9.28473 GPRESSAVG: 9810000 -21.5803 30.1906 -53.2303 30.5422 -6.30687 -9.04935 -53.4515 -9.07473 9.24787 TIMING: 9810000 CPU: 25791.2, 0.00261523/step Wall: 25791.2, 0.00261523/step, 0.138026 hours remaining, 212.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9810000 654.2907 1863.5802 1821.6060 98.6822 -212422.2094 17857.1757 0.0000 0.0000 34554.2934 -155572.5811 299.1392 -190126.8745 -155470.9100 299.7475 -261.4566 -225.5732 562978.7653 -6.0564 -6.2131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9810000 WRITING VELOCITIES TO RESTART FILE AT STEP 9810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9811000 -54.2802 -112.954 52.4196 -112.953 -208.951 -37.4245 52.4188 -37.4237 -366.361 GPRESSURE: 9811000 1.17365 -135.017 95.122 -122.741 -223.939 -9.18034 46.9356 -16.7282 -312.033 PRESSAVG: 9811000 23.7075 31.3621 -41.6381 31.3621 -17.157 19.8737 -41.6381 19.8737 6.74653 GPRESSAVG: 9811000 23.6927 31.2821 -41.5866 31.088 -16.9801 20.3566 -41.4535 19.7433 6.66547 TIMING: 9811000 CPU: 25793.8, 0.0026039/step Wall: 25793.8, 0.0026039/step, 0.136705 hours remaining, 212.433594 MB of memory in use. ENERGY: 9811000 643.2432 1897.0819 1801.9081 102.3375 -212790.8255 17887.8770 0.0000 0.0000 34687.6017 -155770.7760 300.2932 -190458.3777 -155675.7836 299.5111 -209.8640 -178.2660 562290.7298 4.4323 4.4593 PRESSURE: 9812000 -141.51 -31.3117 -2.01235 -31.3122 -135.322 -149.905 -2.01169 -149.906 -143.208 GPRESSURE: 9812000 -112.54 -24.8997 -104.096 4.96931 -103.596 -176.447 21.644 -181.26 -99.7293 PRESSAVG: 9812000 19.8847 29.5757 10.481 29.5756 -0.479592 -8.70941 10.481 -8.70944 -27.4313 GPRESSAVG: 9812000 19.5845 30.0981 10.7274 29.3683 -0.441194 -9.24316 10.369 -8.54308 -27.2339 TIMING: 9812000 CPU: 25796.4, 0.00259318/step Wall: 25796.4, 0.00259318/step, 0.135421 hours remaining, 212.433594 MB of memory in use. ENERGY: 9812000 646.3357 1803.2434 1853.1415 111.9017 -212801.1350 17919.9919 0.0000 0.0000 34657.5828 -155808.9380 300.0334 -190466.5208 -155706.7202 299.1939 -140.0132 -105.2882 562220.1994 -2.6754 -2.6969 LDB: ============= START OF LOAD BALANCING ============== 25800.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25800.5 LDB: =============== DONE WITH MIGRATION ================ 25800.5 LDB: ============= START OF LOAD BALANCING ============== 25800.8 LDB: Largest compute 5809 load 0.023703 is 19.7% of average load 0.120228 LDB: Average compute 0.001351 is 1.1% of average load 0.120228 LDB: TIME 25800.8 LOAD: AVG 0.120228 MAX 0.169737 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25800.8 LOAD: AVG 0.120228 MAX 0.169737 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 25800.8 LOAD: AVG 0.120228 MAX 0.169737 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25800.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25800.8 PRESSURE: 9813000 -395.769 -107.158 22.8199 -107.157 -273.083 -81.2911 22.8202 -81.2911 -92.8088 GPRESSURE: 9813000 -385.09 -96.5947 -49.0988 -138.49 -219.043 -79.9313 25.4512 -114.646 -74.5382 PRESSAVG: 9813000 -24.4846 -0.375282 -5.12043 -0.375263 5.72663 -35.9793 -5.12043 -35.9793 23.5164 GPRESSAVG: 9813000 -24.4374 -0.571815 -5.20213 0.108078 5.81888 -36.1315 -4.73844 -35.868 23.0597 TIMING: 9813000 CPU: 25799, 0.00260498/step Wall: 25799, 0.00260498/step, 0.135314 hours remaining, 212.000000 MB of memory in use. ENERGY: 9813000 673.3259 1946.0028 1801.7722 100.4805 -212529.8376 17764.4281 0.0000 0.0000 34471.3416 -155772.4864 298.4211 -190243.8280 -155679.0905 299.4279 -253.8867 -226.2236 562670.8011 1.5861 1.4804 PRESSURE: 9814000 182.648 96.3608 -62.3644 96.3613 -351.501 -41.2715 -62.3636 -41.2718 135.946 GPRESSURE: 9814000 186.279 107.89 -19.9356 47.7221 -294.898 12.0636 -10.5535 -87.4889 176.672 PRESSAVG: 9814000 14.7772 18.2379 -10.9012 18.2379 -8.85484 -7.74465 -10.9012 -7.74462 2.31442 GPRESSAVG: 9814000 15.1002 18.1262 -11.1443 18.0719 -8.9677 -7.8165 -11.1648 -7.90269 2.13603 TIMING: 9814000 CPU: 25801.6, 0.002594/step Wall: 25801.6, 0.002594/step, 0.134024 hours remaining, 212.000000 MB of memory in use. ENERGY: 9814000 635.0063 1950.6995 1831.8674 116.9889 -212852.1713 18053.0484 0.0000 0.0000 34488.4371 -155776.1238 298.5690 -190264.5609 -155682.7394 298.9012 -10.9688 22.6844 561742.7338 2.7456 2.7562 PRESSURE: 9815000 -366.925 143.541 -146.185 143.54 -93.2883 -17.0648 -146.186 -17.0647 68.7614 GPRESSURE: 9815000 -341.914 203.905 -202.988 103.355 -90.0761 47.7172 -83.9263 -85.2684 144.708 PRESSAVG: 9815000 -55.3237 21.5074 6.19333 21.5074 21.4055 -10.3319 6.1933 -10.332 20.197 GPRESSAVG: 9815000 -55.3697 21.2021 6.41153 21.5235 21.271 -9.99848 5.94531 -10.8072 20.4595 TIMING: 9815000 CPU: 25804.2, 0.0025911/step Wall: 25804.2, 0.0025911/step, 0.133154 hours remaining, 212.000000 MB of memory in use. ENERGY: 9815000 646.7967 1862.0370 1840.4871 113.9472 -212796.6733 17899.6215 0.0000 0.0000 34314.9009 -156118.8829 297.0667 -190433.7837 -156028.8314 298.5285 -130.4841 -95.7605 561732.2739 -4.5737 -4.5464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9815000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9815000 WRITING COORDINATES TO RESTART FILE AT STEP 9815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9816000 -164.942 -100.717 58.5115 -100.717 -110.115 73.8164 58.5104 73.8169 -35.6631 GPRESSURE: 9816000 -98.9918 -97.9173 88.2453 -20.9843 -103.752 73.8085 54.2468 98.1703 -0.305914 PRESSAVG: 9816000 -27.545 -32.428 5.16281 -32.428 -17.2708 -4.8604 5.16282 -4.86041 44.8329 GPRESSAVG: 9816000 -27.7394 -32.4442 5.29071 -32.3475 -17.0112 -5.19338 5.27375 -4.32335 44.708 TIMING: 9816000 CPU: 25806.8, 0.00261912/step Wall: 25806.8, 0.00261912/step, 0.133866 hours remaining, 212.000000 MB of memory in use. ENERGY: 9816000 635.6134 1939.8279 1829.9905 106.4028 -213164.0202 18198.7183 0.0000 0.0000 34603.5087 -155849.9586 299.5652 -190453.4673 -155753.2103 299.3844 -103.5735 -67.6831 563570.3243 0.0057 -0.0142 LDB: ============= START OF LOAD BALANCING ============== 25810.9 LDB: ============== END OF LOAD BALANCING =============== 25810.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25810.9 LDB: ============= START OF LOAD BALANCING ============== 25811.2 LDB: Largest compute 5797 load 0.023850 is 19.8% of average load 0.120324 LDB: Average compute 0.001353 is 1.1% of average load 0.120324 LDB: TIME 25811.2 LOAD: AVG 0.120324 MAX 0.167409 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.496 MB LDB: TIME 25811.2 LOAD: AVG 0.120324 MAX 0.167409 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 25811.2 LOAD: AVG 0.120324 MAX 0.167409 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25811.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25811.2 PRESSURE: 9817000 52.1642 103.436 77.3545 103.436 -214.712 -183.709 77.3552 -183.709 -195.637 GPRESSURE: 9817000 74.5735 55.9678 64.0912 114.24 -185.687 -126.896 66.0306 -131.66 -157.912 PRESSAVG: 9817000 46.0564 -1.36459 35.4313 -1.36458 -17.5775 -24.0071 35.4313 -24.0071 -21.4735 GPRESSAVG: 9817000 45.9911 -1.28074 35.946 -1.49248 -17.5405 -23.9712 35.1243 -23.7382 -21.209 TIMING: 9817000 CPU: 25809.4, 0.00260691/step Wall: 25809.4, 0.00260691/step, 0.132518 hours remaining, 211.132812 MB of memory in use. ENERGY: 9817000 629.3557 1884.2209 1854.9120 114.5935 -212951.9947 17962.5964 0.0000 0.0000 34630.4679 -155875.8482 299.7986 -190506.3160 -155776.2053 299.0607 -119.3952 -89.6749 562633.6963 2.3351 2.4139 PRESSURE: 9818000 206.714 -102.691 41.8176 -102.692 61.6847 96.0866 41.8167 96.086 -51.9645 GPRESSURE: 9818000 212.368 -151.814 83.2865 -64.5437 105.939 157.267 1.17229 56.0535 -21.7073 PRESSAVG: 9818000 4.87443 -15.7854 8.18857 -15.7853 -4.1166 -6.35811 8.18851 -6.35809 14.7712 GPRESSAVG: 9818000 4.88526 -15.9916 7.94103 -15.8085 -4.02858 -6.30078 8.0891 -6.69081 14.6748 TIMING: 9818000 CPU: 25812, 0.00258924/step Wall: 25812, 0.00258924/step, 0.130901 hours remaining, 211.402344 MB of memory in use. ENERGY: 9818000 615.7743 1929.7673 1831.9604 110.9823 -213018.9742 18144.9180 0.0000 0.0000 34541.2597 -155844.3122 299.0263 -190385.5718 -155756.0559 298.6041 72.1449 98.8666 563034.1914 5.1763 5.1772 PRESSURE: 9819000 -94.1724 95.5585 36.6696 95.5573 -31.262 16.31 36.6691 16.3112 -120.538 GPRESSURE: 9819000 -20.7228 114.44 -24.056 63.6228 -20.7432 62.502 124.605 -39.5235 -98.4517 PRESSAVG: 9819000 4.40107 -18.5452 24.8546 -18.5452 18.8086 -7.41091 24.8547 -7.41086 -22.2465 GPRESSAVG: 9819000 4.41055 -18.3819 24.8041 -18.6413 18.6517 -6.91226 25.1565 -7.4855 -22.4657 TIMING: 9819000 CPU: 25814.6, 0.00260033/step Wall: 25814.6, 0.00260033/step, 0.130739 hours remaining, 211.605469 MB of memory in use. ENERGY: 9819000 631.6853 1852.4605 1839.7301 122.8007 -213236.6632 18235.6364 0.0000 0.0000 34565.1294 -155989.2209 299.2330 -190554.3502 -155885.8670 298.4464 -81.9909 -46.6392 562191.2177 0.3211 0.1988 PRESSURE: 9820000 -204.48 33.6614 74.32 33.6618 -260.063 -97.911 74.3207 -97.909 -40.8491 GPRESSURE: 9820000 -180.766 63.859 10.2779 -17.6946 -295.023 -76.8842 123.413 -129.354 71.5479 PRESSAVG: 9820000 30.9064 -4.18912 0.458836 -4.18917 3.25154 6.90461 0.458829 6.90457 -18.4321 GPRESSAVG: 9820000 30.4369 -4.43836 0.743355 -4.42375 3.45868 6.39596 0.103402 7.09311 -18.2815 TIMING: 9820000 CPU: 25817.2, 0.00259678/step Wall: 25817.2, 0.00259678/step, 0.129839 hours remaining, 211.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9820000 607.3058 1803.7640 1804.4520 111.1751 -212690.6851 17851.0740 0.0000 0.0000 34548.8807 -155964.0335 299.0923 -190512.9142 -155857.9340 298.1553 -168.4640 -134.7470 562701.1323 5.2419 5.2047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9820000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9820000 WRITING COORDINATES TO RESTART FILE AT STEP 9820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25821.4 LDB: ============== END OF LOAD BALANCING =============== 25821.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25821.4 LDB: ============= START OF LOAD BALANCING ============== 25821.7 LDB: Largest compute 5808 load 0.023783 is 19.8% of average load 0.120301 LDB: Average compute 0.001355 is 1.1% of average load 0.120301 LDB: TIME 25821.7 LOAD: AVG 0.120301 MAX 0.166566 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.816 MB LDB: TIME 25821.7 LOAD: AVG 0.120301 MAX 0.166566 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.875 MB LDB: TIME 25821.7 LOAD: AVG 0.120301 MAX 0.166566 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25821.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25821.7 PRESSURE: 9821000 -188.566 95.3278 -158.249 95.3287 -219.227 -116.327 -158.249 -116.326 -118.349 GPRESSURE: 9821000 -136.906 79.3269 -143.241 134.159 -180.143 -93.8085 -165.594 -68.3489 -106.992 PRESSAVG: 9821000 -19.8741 -9.3743 -0.811578 -9.3743 32.6478 1.1691 -0.811636 1.1691 -23.4252 GPRESSAVG: 9821000 -19.8296 -9.27153 -0.758441 -9.24647 32.9304 1.08117 -0.94042 1.25575 -23.4828 TIMING: 9821000 CPU: 25819.9, 0.00266744/step Wall: 25819.9, 0.00266744/step, 0.132631 hours remaining, 211.789062 MB of memory in use. ENERGY: 9821000 657.8524 1831.4849 1828.8153 98.0189 -212869.5534 18021.4452 0.0000 0.0000 34542.9796 -155888.9571 299.0412 -190431.9367 -155792.8744 298.2277 -175.3804 -141.3472 563302.1834 -3.5505 -3.4606 PRESSURE: 9822000 104.764 55.6262 -71.5244 55.6263 89.1964 52.4451 -71.5245 52.4439 10.1282 GPRESSURE: 9822000 128.593 69.5702 -22.2952 35.6363 121.696 134.8 -110.757 19.0097 60.0709 PRESSAVG: 9822000 2.20823 6.45298 -60.9514 6.45302 -10.3895 -21.8371 -60.9514 -21.8372 -3.59521 GPRESSAVG: 9822000 2.35359 6.56678 -61.4322 6.55473 -10.4078 -22.0304 -60.4595 -21.869 -3.62539 TIMING: 9822000 CPU: 25822.5, 0.00258964/step Wall: 25822.5, 0.00258964/step, 0.128043 hours remaining, 211.988281 MB of memory in use. ENERGY: 9822000 628.8340 1911.1329 1826.0631 111.3939 -213305.0134 18541.6137 0.0000 0.0000 34410.9898 -155874.9860 297.8986 -190285.9758 -155783.2334 298.6999 68.0297 103.4531 563337.5152 -3.9255 -3.8932 PRESSURE: 9823000 -35.3175 67.7612 -108.216 67.7604 -217.442 -162.493 -108.215 -162.491 46.8279 GPRESSURE: 9823000 -8.07922 -11.8123 -74.8961 130.509 -182.105 -186.903 -31.7529 -56.2401 89.628 PRESSAVG: 9823000 49.8104 16.8593 -25.1061 16.8593 -11.0796 30.3371 -25.106 30.3372 -35.4769 GPRESSAVG: 9823000 49.5388 16.3675 -24.7162 17.119 -11.0309 30.6612 -25.3237 30.4356 -35.2789 TIMING: 9823000 CPU: 25825.1, 0.00259461/step Wall: 25825.1, 0.00259461/step, 0.127568 hours remaining, 212.191406 MB of memory in use. ENERGY: 9823000 635.4249 1880.7745 1827.1921 105.3419 -213063.9576 18268.7008 0.0000 0.0000 34590.2430 -155756.2804 299.4504 -190346.5234 -155661.4262 299.1582 -68.6437 -33.5187 563607.0560 1.0846 1.0763 PRESSURE: 9824000 258.252 -56.8111 20.3904 -56.81 -14.6822 -4.81639 20.3904 -4.81656 112.812 GPRESSURE: 9824000 284.618 -35.6619 -15.3644 -39.3557 -3.60891 -38.3528 52.4383 38.0941 167.381 PRESSAVG: 9824000 5.43722 -17.8478 4.69271 -17.8478 6.22599 -12.9471 4.69271 -12.9472 5.66133 GPRESSAVG: 9824000 5.47066 -17.0647 4.43356 -18.3398 5.84469 -13.6037 5.14092 -12.8523 5.94397 TIMING: 9824000 CPU: 25827.6, 0.00259308/step Wall: 25827.6, 0.00259308/step, 0.126773 hours remaining, 212.191406 MB of memory in use. ENERGY: 9824000 644.5984 1893.6761 1844.2776 100.4414 -213605.7952 18490.2231 0.0000 0.0000 34494.6371 -156137.9414 298.6227 -190632.5785 -156044.5535 298.9254 118.7941 149.4636 560430.9180 5.7748 5.7531 LDB: ============= START OF LOAD BALANCING ============== 25831.8 LDB: ============== END OF LOAD BALANCING =============== 25831.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25831.8 LDB: ============= START OF LOAD BALANCING ============== 25832 LDB: Largest compute 5797 load 0.023391 is 19.4% of average load 0.120380 LDB: Average compute 0.001353 is 1.1% of average load 0.120380 LDB: TIME 25832.1 LOAD: AVG 0.12038 MAX 0.170036 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 25832.1 LOAD: AVG 0.12038 MAX 0.170036 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: TIME 25832.1 LOAD: AVG 0.12038 MAX 0.170036 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25832.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25832.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9825000 WRITING COORDINATES TO RESTART FILE AT STEP 9825000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9825000 -191.09 110.22 -27.8644 110.219 -227.626 -54.7777 -27.8658 -54.7782 -114.918 GPRESSURE: 9825000 -115.767 131.15 -28.5647 62.4639 -192.594 -10.1536 -42.2712 -64.1274 -134.01 PRESSAVG: 9825000 0.703665 9.38599 -13.1723 9.38598 13.8429 -16.1899 -13.1723 -16.1899 -7.11477 GPRESSAVG: 9825000 0.523208 9.09052 -12.9086 10.0069 13.8614 -16.0388 -13.2251 -15.9312 -6.97281 TIMING: 9825000 CPU: 25830.3, 0.00262387/step Wall: 25830.3, 0.00262387/step, 0.127549 hours remaining, 212.605469 MB of memory in use. ENERGY: 9825000 631.8335 1903.0241 1838.5404 97.7034 -213040.1763 18143.6169 0.0000 0.0000 34503.4902 -155921.9676 298.6994 -190425.4579 -155829.4091 298.6743 -177.8782 -147.4567 563882.5543 2.4773 2.4706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9825000 WRITING VELOCITIES TO RESTART FILE AT STEP 9825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9826000 17.1494 -87.811 45.2248 -87.8099 165.61 -55.3405 45.2247 -55.3412 -121.356 GPRESSURE: 9826000 31.9023 -39.7681 -5.1688 -110.491 192.996 -62.7397 91.8512 -39.6244 -75.4526 PRESSAVG: 9826000 15.0771 -15.1644 -26.5375 -15.1643 -6.65865 28.6403 -26.5374 28.6403 -18.5943 GPRESSAVG: 9826000 15.3429 -14.892 -26.6489 -15.9738 -6.48797 29.2845 -26.3885 28.1463 -18.9054 TIMING: 9826000 CPU: 25832.9, 0.00260227/step Wall: 25832.9, 0.00260227/step, 0.125777 hours remaining, 212.605469 MB of memory in use. ENERGY: 9826000 608.6857 1947.8838 1817.2405 110.1706 -212871.9873 18080.0262 0.0000 0.0000 34237.7777 -156070.2028 296.3991 -190307.9805 -155978.1719 297.6424 20.4678 49.8151 561664.6323 -3.3919 -3.3502 PRESSURE: 9827000 -235.071 -121.917 65.3825 -121.916 -354.771 84.3826 65.3811 84.3829 -141.308 GPRESSURE: 9827000 -255.863 -71.195 76.971 -160.678 -267.134 115.904 -22.5641 61.763 -125.063 PRESSAVG: 9827000 -15.4858 51.2492 -24.5674 51.2491 4.51297 -9.2835 -24.5674 -9.28349 3.26774 GPRESSAVG: 9827000 -15.3841 50.7994 -24.6687 51.6854 4.74025 -9.74788 -24.6951 -9.05173 3.30418 TIMING: 9827000 CPU: 25835.5, 0.00259156/step Wall: 25835.5, 0.00259156/step, 0.124539 hours remaining, 212.605469 MB of memory in use. ENERGY: 9827000 652.2107 1876.9770 1802.9787 101.6705 -212960.3203 17893.5908 0.0000 0.0000 34328.1589 -156304.7338 297.1815 -190632.8927 -156210.5835 298.3462 -243.7169 -216.0200 562425.2846 -2.5684 -2.4466 PRESSURE: 9828000 -247.192 -7.67332 25.9928 -7.67279 -32.9219 39.3783 25.9932 39.3781 -88.4856 GPRESSURE: 9828000 -220.961 -50.3617 -0.817107 -16.2471 -23.9754 112.471 37.7535 20.3655 -31.8485 PRESSAVG: 9828000 -12.0409 47.375 1.51266 47.375 -26.887 10.0614 1.51261 10.0614 36.2222 GPRESSAVG: 9828000 -12.124 47.5037 1.81414 47.1324 -26.828 10.1152 1.24581 10.2148 35.9622 TIMING: 9828000 CPU: 25838, 0.00258785/step Wall: 25838, 0.00258785/step, 0.123642 hours remaining, 212.605469 MB of memory in use. ENERGY: 9828000 648.5767 1945.8372 1834.4199 112.6914 -212834.7184 18023.2842 0.0000 0.0000 34225.3941 -156044.5148 296.2919 -190269.9090 -155947.0576 297.5682 -122.8664 -92.2617 563497.1544 -0.9019 -0.9966 LDB: ============= START OF LOAD BALANCING ============== 25842.2 LDB: ============== END OF LOAD BALANCING =============== 25842.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25842.2 LDB: ============= START OF LOAD BALANCING ============== 25842.5 LDB: Largest compute 5809 load 0.024136 is 20.1% of average load 0.120371 LDB: Average compute 0.001353 is 1.1% of average load 0.120371 LDB: TIME 25842.5 LOAD: AVG 0.120371 MAX 0.166497 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.938 MB LDB: TIME 25842.5 LOAD: AVG 0.120371 MAX 0.166497 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.938 MB LDB: TIME 25842.5 LOAD: AVG 0.120371 MAX 0.166497 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.938 MB LDB: ============== END OF LOAD BALANCING =============== 25842.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25842.5 PRESSURE: 9829000 80.0193 50.5881 -68.9042 50.5875 -132.15 233.587 -68.9037 233.586 -111.198 GPRESSURE: 9829000 80.6687 137.813 -35.1667 87.9852 -50.4104 286.822 -171.771 136.794 -101.874 PRESSAVG: 9829000 23.9259 21.8914 -2.40491 21.8913 15.2175 -0.622765 -2.40493 -0.622768 -31.5198 GPRESSAVG: 9829000 23.8207 21.716 -1.99136 22.2603 15.13 0.0877658 -2.31452 -0.833147 -31.3667 TIMING: 9829000 CPU: 25840.7, 0.00260068/step Wall: 25840.7, 0.00260068/step, 0.123532 hours remaining, 210.535156 MB of memory in use. ENERGY: 9829000 623.2994 1895.3367 1856.3609 111.3214 -213244.9031 18103.8053 0.0000 0.0000 34488.6430 -156166.1363 298.5708 -190654.7794 -156063.8347 298.1539 -54.4428 -23.8718 562416.6192 2.5412 2.5280 PRESSURE: 9830000 1.36435 73.432 -5.7642 73.4317 45.682 119.561 -5.76365 119.56 -139.06 GPRESSURE: 9830000 57.9251 118.166 -41.0992 104.308 45.9297 118.358 -52.682 111.119 -92.4818 PRESSAVG: 9830000 -2.52007 32.0413 21.8205 32.0414 12.3707 19.6411 21.8205 19.6412 -13.1463 GPRESSAVG: 9830000 -2.2703 32.3052 21.5503 31.5861 12.1105 19.0063 21.7054 20.0505 -12.9682 TIMING: 9830000 CPU: 25843.2, 0.00259161/step Wall: 25843.2, 0.00259161/step, 0.122382 hours remaining, 210.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9830000 634.0475 1957.9347 1858.4394 116.1695 -212928.5191 18077.2003 0.0000 0.0000 34418.5582 -155866.1695 297.9641 -190284.7278 -155769.4488 298.5600 -30.6711 3.7910 560788.5982 -1.0986 -1.0427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9830000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9830000 WRITING COORDINATES TO RESTART FILE AT STEP 9830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9831000 -167.957 30.6363 -26.6489 30.6373 -250.737 10.5283 -26.6496 10.5288 -133.287 GPRESSURE: 9831000 -118.36 -64.0766 -20.7212 61.9079 -227.637 83.8015 -21.6204 -29.1292 -114.943 PRESSAVG: 9831000 46.1655 24.9391 26.0731 24.9391 -28.4612 -0.0293927 26.0731 -0.0294158 -10.0883 GPRESSAVG: 9831000 45.9953 24.6606 26.1599 25.2545 -28.6428 0.247561 26.2645 -0.434906 -9.96186 TIMING: 9831000 CPU: 25845.9, 0.00261681/step Wall: 25845.9, 0.00261681/step, 0.122845 hours remaining, 210.738281 MB of memory in use. ENERGY: 9831000 670.1390 1858.7463 1834.2739 104.3408 -212658.4512 17906.6890 0.0000 0.0000 34382.9363 -155901.3259 297.6557 -190284.2622 -155802.4069 299.3191 -183.9935 -153.6466 561764.1724 2.5387 2.4636 PRESSURE: 9832000 -21.1035 -31.767 123.631 -31.7666 -80.3854 9.65069 123.631 9.65 -133.597 GPRESSURE: 9832000 17.9888 -47.5751 114.009 -30.6708 -98.7615 -10.3664 32.7283 19.9094 -52.2719 PRESSAVG: 9832000 15.618 13.5481 -22.2937 13.548 -21.5141 -1.60067 -22.2937 -1.6007 21.6551 GPRESSAVG: 9832000 15.4272 13.833 -22.3993 13.6179 -21.1984 -1.66933 -22.5703 -1.97012 21.7534 TIMING: 9832000 CPU: 25848.5, 0.00259432/step Wall: 25848.5, 0.00259432/step, 0.121068 hours remaining, 210.738281 MB of memory in use. ENERGY: 9832000 620.9060 1870.3698 1831.8134 109.7824 -212947.5551 17958.6844 0.0000 0.0000 34493.0338 -156062.9653 298.6088 -190555.9991 -155964.2098 298.9636 -78.3621 -44.3482 560295.8691 5.2530 5.3274 LDB: ============= START OF LOAD BALANCING ============== 25852.6 LDB: ============== END OF LOAD BALANCING =============== 25852.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25852.6 LDB: ============= START OF LOAD BALANCING ============== 25852.9 LDB: Largest compute 5797 load 0.024325 is 20.2% of average load 0.120306 LDB: Average compute 0.001359 is 1.1% of average load 0.120306 LDB: TIME 25852.9 LOAD: AVG 0.120306 MAX 0.164921 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.25 MB LDB: TIME 25852.9 LOAD: AVG 0.120306 MAX 0.164921 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.453 MB LDB: TIME 25852.9 LOAD: AVG 0.120306 MAX 0.164921 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.453 MB LDB: ============== END OF LOAD BALANCING =============== 25852.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25852.9 PRESSURE: 9833000 -317.971 124.336 84.5948 124.335 -293.262 129.963 84.595 129.964 -620.744 GPRESSURE: 9833000 -309.017 90.1018 137.021 42.0802 -247.278 94.3812 46.3339 128.986 -574.228 PRESSAVG: 9833000 0.478508 -5.18039 5.64574 -5.18041 27.4726 -22.4489 5.64572 -22.4489 -36.4936 GPRESSAVG: 9833000 0.624886 -5.1902 5.93646 -5.21161 27.2617 -22.3372 5.525 -22.6121 -36.3001 TIMING: 9833000 CPU: 25851.1, 0.00260772/step Wall: 25851.1, 0.00260772/step, 0.120969 hours remaining, 212.433594 MB of memory in use. ENERGY: 9833000 649.5055 1857.7769 1828.2673 107.2581 -212275.3141 17581.7467 0.0000 0.0000 34715.0269 -155535.7328 300.5307 -190250.7597 -155437.0589 299.1657 -410.6590 -376.8412 564133.7443 -2.8475 -2.8045 PRESSURE: 9834000 54.3745 -85.7035 159.795 -85.7032 83.4757 7.32085 159.795 7.32166 -217.857 GPRESSURE: 9834000 129.176 -106.394 191.959 -66.2872 66.2483 18.4286 83.5373 -4.44713 -166.158 PRESSAVG: 9834000 10.7034 10.8473 29.1522 10.8473 -0.516436 3.37281 29.1522 3.37281 -0.119996 GPRESSAVG: 9834000 10.7227 10.8491 29.0558 10.8557 -0.52602 3.07968 29.1984 3.44027 -0.482657 TIMING: 9834000 CPU: 25853.7, 0.00259754/step Wall: 25853.7, 0.00259754/step, 0.119775 hours remaining, 212.503906 MB of memory in use. ENERGY: 9834000 616.1895 1930.0059 1823.7642 104.6069 -212815.8337 17954.0487 0.0000 0.0000 34766.3440 -155620.8746 300.9749 -190387.2186 -155530.7792 299.6075 -26.6689 9.7557 561470.8932 3.3557 3.2380 PRESSURE: 9835000 95.4173 -6.88776 -10.0868 -6.88776 40.8093 -115.166 -10.0861 -115.166 -40.2956 GPRESSURE: 9835000 108.782 -32.2809 -42.8296 -14.415 73.6505 -88.4043 -70.6226 -164.463 7.73684 PRESSAVG: 9835000 23.5429 30.3181 2.62864 30.3181 21.4911 4.0229 2.62865 4.02293 -36.1153 GPRESSAVG: 9835000 23.3268 30.081 2.56093 30.5479 21.1441 4.48636 2.67358 4.18565 -35.5717 TIMING: 9835000 CPU: 25856.3, 0.0025992/step Wall: 25856.3, 0.0025992/step, 0.11913 hours remaining, 212.503906 MB of memory in use. ENERGY: 9835000 611.1651 1912.4785 1839.7173 116.6426 -213249.4063 18299.1416 0.0000 0.0000 34774.2714 -155695.9898 301.0435 -190470.2612 -155599.9468 299.3303 31.9770 63.3897 562530.6965 2.9729 2.9664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9835000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9835000 WRITING COORDINATES TO RESTART FILE AT STEP 9835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9836000 -379.675 -47.3248 43.5128 -47.3254 -140.229 -35.6624 43.5133 -35.6642 -192.396 GPRESSURE: 9836000 -301.019 31.0312 -62.1121 -40.4116 -162.04 -15.5703 -45.2562 15.3129 -164.91 PRESSAVG: 9836000 19.1468 13.888 -0.20124 13.888 -17.9961 4.73145 -0.201267 4.73147 -6.59357 GPRESSAVG: 9836000 19.1019 13.716 -0.490728 13.9118 -17.9804 4.13771 -0.106651 4.89605 -6.62085 TIMING: 9836000 CPU: 25858.9, 0.00266367/step Wall: 25858.9, 0.00266367/step, 0.121345 hours remaining, 212.503906 MB of memory in use. ENERGY: 9836000 665.2249 1924.3927 1811.9934 110.9047 -212316.7189 17771.4166 0.0000 0.0000 34388.7379 -155644.0487 297.7059 -190032.7866 -155550.5541 299.4299 -237.4330 -209.3228 563850.7915 -1.8143 -1.8331 LDB: ============= START OF LOAD BALANCING ============== 25863.1 LDB: ============== END OF LOAD BALANCING =============== 25863.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25863.1 LDB: ============= START OF LOAD BALANCING ============== 25863.3 LDB: Largest compute 5797 load 0.024977 is 20.8% of average load 0.120290 LDB: Average compute 0.001358 is 1.1% of average load 0.120290 LDB: TIME 25863.3 LOAD: AVG 0.12029 MAX 0.167681 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25863.3 LOAD: AVG 0.12029 MAX 0.167681 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 25863.3 LOAD: AVG 0.12029 MAX 0.167681 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 25863.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25863.3 PRESSURE: 9837000 87.9617 -48.455 -137.233 -48.4552 -95.0916 18.6814 -137.233 18.679 101.391 GPRESSURE: 9837000 111.605 -83.841 -170.675 -44.307 -64.1095 -58.2391 -129.754 -5.15757 141.123 PRESSAVG: 9837000 -44.2918 -8.73058 27.4613 -8.73055 -6.36161 0.850161 27.4614 0.850193 52.9913 GPRESSAVG: 9837000 -44.1273 -8.5157 27.7717 -9.03322 -5.96735 1.39426 27.336 0.853306 52.5474 TIMING: 9837000 CPU: 25861.5, 0.00260491/step Wall: 25861.5, 0.00260491/step, 0.117945 hours remaining, 212.613281 MB of memory in use. ENERGY: 9837000 645.4470 1906.4400 1808.0312 118.6681 -212684.1100 18205.3299 0.0000 0.0000 34416.2054 -155583.9885 297.9437 -190000.1938 -155486.8182 299.5024 31.4205 62.8728 562933.8940 0.7793 0.8176 PRESSURE: 9838000 -93.4441 20.847 32.3779 20.8477 -5.29556 -62.1236 32.3779 -62.1225 21.1967 GPRESSURE: 9838000 -102.321 -27.2479 62.9189 74.4777 77.5905 -150.672 -0.901027 -48.288 49.1837 PRESSAVG: 9838000 -3.56676 -16.821 19.5451 -16.821 13.7361 28.2187 19.545 28.2187 1.04077 GPRESSAVG: 9838000 -3.97341 -16.9618 19.3758 -17.0057 13.8178 27.8474 19.763 28.5101 1.24638 TIMING: 9838000 CPU: 25864.1, 0.0025892/step Wall: 25864.1, 0.0025892/step, 0.116514 hours remaining, 213.058594 MB of memory in use. ENERGY: 9838000 611.4548 1873.8124 1826.6860 104.7018 -212703.5986 18190.7194 0.0000 0.0000 34643.2267 -155452.9975 299.9091 -190096.2242 -155360.1319 299.6993 -25.8476 8.1512 563276.1423 3.7367 3.6969 PRESSURE: 9839000 -156.556 -30.0935 -26.4883 -30.0932 -78.1054 28.2376 -26.4887 28.236 -165.549 GPRESSURE: 9839000 -85.5044 -10.2614 -96.2786 -76.5982 -69.859 -4.24794 26.887 46.4958 -163.068 PRESSAVG: 9839000 -1.59974 -18.8595 -6.12688 -18.8595 -1.86734 7.53476 -6.12684 7.53474 18.3192 GPRESSAVG: 9839000 -1.36688 -19.1309 -5.67424 -18.774 -2.1303 7.98149 -6.65911 7.50628 18.0937 TIMING: 9839000 CPU: 25866.7, 0.00259546/step Wall: 25866.7, 0.00259546/step, 0.116075 hours remaining, 213.058594 MB of memory in use. ENERGY: 9839000 657.8885 1884.7238 1831.6198 100.9152 -212081.0202 17880.4766 0.0000 0.0000 34214.4081 -155510.9882 296.1968 -189725.3962 -155422.3371 299.5378 -133.4036 -106.1436 562772.9217 4.9507 4.8655 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9840000 WRITING COORDINATES TO RESTART FILE AT STEP 9840000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9840000 -120.933 21.7849 129.511 21.7854 175.381 60.533 129.511 60.534 -42.0342 GPRESSURE: 9840000 -103.755 -79.0861 106.576 82.3499 215.043 -39.1717 132.366 94.41 3.41793 PRESSAVG: 9840000 1.97403 -23.0172 -5.34178 -23.0172 16.0979 -7.3478 -5.34179 -7.34781 -9.68876 GPRESSAVG: 9840000 1.82589 -22.5275 -5.87057 -22.7137 16.0562 -7.8941 -4.61583 -7.30039 -9.68384 TIMING: 9840000 CPU: 25869.3, 0.00260841/step Wall: 25869.3, 0.00260841/step, 0.115929 hours remaining, 213.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9840000 646.7239 1939.7827 1800.3259 94.0689 -212921.0545 18007.9810 0.0000 0.0000 34766.2812 -155665.8908 300.9744 -190432.1720 -155573.1162 300.1870 4.1379 38.2354 562310.5643 2.7944 2.7327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9840000 WRITING VELOCITIES TO RESTART FILE AT STEP 9840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25873.5 LDB: ============== END OF LOAD BALANCING =============== 25873.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25873.5 LDB: ============= START OF LOAD BALANCING ============== 25873.7 LDB: Largest compute 5797 load 0.025402 is 21.1% of average load 0.120275 LDB: Average compute 0.001363 is 1.1% of average load 0.120275 LDB: TIME 25873.7 LOAD: AVG 0.120275 MAX 0.168784 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25873.7 LOAD: AVG 0.120275 MAX 0.168784 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.969 MB LDB: TIME 25873.7 LOAD: AVG 0.120275 MAX 0.168784 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25873.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25873.7 PRESSURE: 9841000 -138.675 84.4617 -0.499474 84.4624 -38.4455 45.0386 -0.499009 45.0376 -44.7679 GPRESSURE: 9841000 -103.099 53.1702 0.113698 62.1797 25.4251 5.74758 -43.7438 -35.2724 -61.1217 PRESSAVG: 9841000 2.81419 -15.4477 -12.1483 -15.4477 20.1905 -10.0158 -12.1483 -10.0158 -18.2387 GPRESSAVG: 9841000 2.7361 -15.2077 -12.058 -15.7985 20.1315 -9.5973 -12.4565 -10.2381 -18.2844 TIMING: 9841000 CPU: 25871.9, 0.00261953/step Wall: 25871.9, 0.00261953/step, 0.115696 hours remaining, 211.023438 MB of memory in use. ENERGY: 9841000 623.7586 1897.5310 1852.5804 109.7685 -213135.8177 17946.0523 0.0000 0.0000 34444.6088 -156261.5182 298.1896 -190706.1270 -156159.3752 298.8120 -73.9627 -46.2654 559581.9596 1.5887 1.5277 PRESSURE: 9842000 79.2092 69.1142 -84.0362 69.1139 -26.8762 51.1028 -84.038 51.1024 106.939 GPRESSURE: 9842000 125.928 103.79 -71.5609 -43.8867 -37.5871 102.33 -75.9583 38.8545 172.33 PRESSAVG: 9842000 28.3977 26.0681 -17.165 26.0681 -6.89609 23.4079 -17.165 23.4079 2.25206 GPRESSAVG: 9842000 28.5667 26.1388 -16.9517 25.981 -7.04162 22.8663 -17.2779 23.8669 2.10116 TIMING: 9842000 CPU: 25874.5, 0.00259148/step Wall: 25874.5, 0.00259148/step, 0.113737 hours remaining, 211.023438 MB of memory in use. ENERGY: 9842000 630.5895 1879.5076 1863.1732 103.7983 -212901.0861 18100.3469 0.0000 0.0000 34527.6109 -155796.0598 298.9082 -190323.6706 -155709.6097 298.8298 53.0907 86.8903 559846.3391 7.9179 7.8754 PRESSURE: 9843000 127.255 21.5927 26.8173 21.5906 -111.842 2.64345 26.8179 2.6416 267.225 GPRESSURE: 9843000 235.394 20.5269 121.537 65.2699 -90.8605 -22.6435 23.4834 93.6512 246.948 PRESSAVG: 9843000 -3.92823 5.44265 23.65 5.44262 37.1551 -8.24435 23.65 -8.24431 -29.4605 GPRESSAVG: 9843000 -4.05244 5.5079 23.4943 6.17732 37.3832 -7.89673 24.0993 -8.664 -29.3308 TIMING: 9843000 CPU: 25877.1, 0.00259598/step Wall: 25877.1, 0.00259598/step, 0.113213 hours remaining, 211.023438 MB of memory in use. ENERGY: 9843000 616.7165 1878.6974 1815.4256 99.8948 -212818.4396 18236.8590 0.0000 0.0000 34799.9368 -155370.9094 301.2657 -190170.8462 -155269.8966 299.9946 94.2127 130.4939 562592.6190 1.2555 1.3333 PRESSURE: 9844000 -105.06 -70.2699 -46.3924 -70.2684 -218.541 -16.2831 -46.3928 -16.2827 -350.783 GPRESSURE: 9844000 -39.05 -58.327 -9.29171 -15.6897 -232.314 -3.1111 -33.4525 -100.823 -300.972 PRESSAVG: 9844000 43.9181 -17.449 7.57213 -17.449 8.64745 12.9327 7.57215 12.9327 -46.7994 GPRESSAVG: 9844000 44.3592 -17.8479 7.42391 -17.8131 8.54996 12.3412 7.66471 13.272 -47.0138 TIMING: 9844000 CPU: 25879.7, 0.0025972/step Wall: 25879.7, 0.0025972/step, 0.112545 hours remaining, 211.023438 MB of memory in use. ENERGY: 9844000 658.6784 1845.7261 1847.6090 101.1931 -212402.8929 18075.5761 0.0000 0.0000 34472.6417 -155401.4684 298.4323 -189874.1101 -155309.0425 300.1120 -224.7949 -190.7788 565400.1100 1.9221 1.9651 LDB: ============= START OF LOAD BALANCING ============== 25883.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25883.9 LDB: =============== DONE WITH MIGRATION ================ 25883.9 LDB: ============= START OF LOAD BALANCING ============== 25884.1 LDB: Largest compute 5797 load 0.024448 is 20.3% of average load 0.120245 LDB: Average compute 0.001361 is 1.1% of average load 0.120245 LDB: TIME 25884.1 LOAD: AVG 0.120245 MAX 0.167653 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25884.1 LOAD: AVG 0.120245 MAX 0.167653 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 25884.1 LOAD: AVG 0.120245 MAX 0.167653 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25884.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25884.1 PRESSURE: 9845000 -246.477 49.8633 170.519 49.8616 -46.1491 40.4475 170.519 40.4474 -95.0183 GPRESSURE: 9845000 -233.291 74.0127 246.479 13.3262 2.52579 -1.65968 83.7768 -64.9742 -78.2512 PRESSAVG: 9845000 32.291 -2.43689 3.03495 -2.43687 -44.1348 -16.9849 3.03498 -16.9849 0.945359 GPRESSAVG: 9845000 32.1964 -1.82769 3.43163 -3.0388 -44.0922 -16.4113 2.47119 -16.9433 0.890984 TIMING: 9845000 CPU: 25882.3, 0.00260457/step Wall: 25882.3, 0.00260457/step, 0.112141 hours remaining, 211.078125 MB of memory in use. ENERGY: 9845000 656.6360 1863.3881 1823.1897 109.6044 -212671.7201 18172.5141 0.0000 0.0000 34897.5275 -155148.8604 302.1106 -190046.3878 -155058.9221 299.9469 -129.2146 -103.0053 563126.2193 -3.6328 -3.6683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9845000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9845000 WRITING COORDINATES TO RESTART FILE AT STEP 9845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9846000 27.073 -216.682 2.9474 -216.683 125.048 33.1517 2.94765 33.151 -20.5962 GPRESSURE: 9846000 70.9578 -263.692 63.805 -159.288 165.202 -5.15499 -44.6682 90.4596 1.29648 PRESSAVG: 9846000 17.8503 -10.4812 21.0267 -10.4813 47.2479 18.4932 21.0267 18.4933 -51.1396 GPRESSAVG: 9846000 17.863 -10.374 20.8865 -10.5208 47.1439 18.5105 21.0473 18.502 -50.958 TIMING: 9846000 CPU: 25886.1, 0.00379847/step Wall: 25886.1, 0.00379847/step, 0.16249 hours remaining, 211.093750 MB of memory in use. ENERGY: 9846000 621.4066 1933.1936 1854.7061 112.3995 -212866.4761 18305.9497 0.0000 0.0000 34729.0740 -155309.7466 300.6523 -190038.8206 -155210.1202 300.5103 43.8417 79.1520 563569.0118 4.6528 4.6830 PRESSURE: 9847000 -359.598 -97.1006 67.0321 -97.1 34.6219 -170.229 67.0323 -170.23 -46.0536 GPRESSURE: 9847000 -314.319 -140.893 40.7176 -76.2049 65.9661 -116.834 93.5403 -211.166 -27.3554 PRESSAVG: 9847000 -22.3652 -31.2835 20.178 -31.2835 28.7955 -4.46871 20.178 -4.46865 1.12945 GPRESSAVG: 9847000 -22.4671 -31.4498 19.9357 -31.4797 29.0895 -4.61122 20.3221 -4.01665 0.902971 TIMING: 9847000 CPU: 25888.7, 0.00258573/step Wall: 25888.7, 0.00258573/step, 0.109894 hours remaining, 211.093750 MB of memory in use. ENERGY: 9847000 653.8366 1908.6998 1854.1524 110.8869 -212664.1232 18042.6995 0.0000 0.0000 34682.0203 -155411.8276 300.2449 -190093.8479 -155325.1768 300.5414 -123.6767 -91.9028 561632.8962 2.5199 2.5085 PRESSURE: 9848000 -23.9613 13.4568 -97.697 13.4566 -166.809 80.451 -97.6974 80.4501 49.8929 GPRESSURE: 9848000 -17.5881 -22.6954 -103.83 58.7978 -108.454 29.1724 -69.6277 131.515 64.3055 PRESSAVG: 9848000 7.58519 26.1626 -7.92427 26.1626 3.37525 9.81494 -7.92424 9.81493 13.1889 GPRESSAVG: 9848000 7.7556 26.0378 -7.7975 26.5697 3.55772 9.66969 -7.90052 9.23764 13.0482 TIMING: 9848000 CPU: 25891.3, 0.00257955/step Wall: 25891.3, 0.00257955/step, 0.108914 hours remaining, 211.093750 MB of memory in use. ENERGY: 9848000 646.0789 1896.5482 1857.6365 97.9707 -212720.3392 17936.8841 0.0000 0.0000 34889.6605 -155395.5603 302.0425 -190285.2208 -155296.1981 300.4323 -46.9592 -20.5789 563518.0363 8.0498 8.1205 LDB: ============= START OF LOAD BALANCING ============== 25895.4 LDB: ============== END OF LOAD BALANCING =============== 25895.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25895.4 LDB: ============= START OF LOAD BALANCING ============== 25895.7 LDB: Largest compute 5797 load 0.024301 is 20.2% of average load 0.120314 LDB: Average compute 0.001360 is 1.1% of average load 0.120314 LDB: TIME 25895.7 LOAD: AVG 0.120314 MAX 0.166935 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25895.7 LOAD: AVG 0.120314 MAX 0.166935 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 25895.7 LOAD: AVG 0.120314 MAX 0.166935 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 25895.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25895.7 PRESSURE: 9849000 -223.87 33.9855 84.6714 33.985 -44.6692 -141.65 84.6724 -141.65 -122.897 GPRESSURE: 9849000 -217.666 52.1635 19.6901 41.9114 57.6284 -163.799 78.3103 -69.0202 -125.971 PRESSAVG: 9849000 -38.9107 -8.12458 -1.22835 -8.1246 44.4799 -20.5144 -1.22834 -20.5144 0.578612 GPRESSAVG: 9849000 -38.905 -8.10633 -1.41712 -8.397 44.6187 -20.7669 -1.55137 -20.4419 0.530724 TIMING: 9849000 CPU: 25893.9, 0.00260565/step Wall: 25893.9, 0.00260565/step, 0.109293 hours remaining, 213.585938 MB of memory in use. ENERGY: 9849000 662.9699 1861.2917 1858.0459 108.8209 -213056.8253 18101.3855 0.0000 0.0000 34667.5953 -155796.7162 300.1200 -190464.3115 -155707.1486 299.5039 -130.4789 -95.3364 562195.4202 2.0493 2.0815 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9850000 WRITING COORDINATES TO RESTART FILE AT STEP 9850000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9850000 70.1735 -118.041 112.986 -118.041 28.2687 -159.38 112.988 -159.381 296.184 GPRESSURE: 9850000 132.292 -100.442 118.966 -66.6066 88.8008 -135.23 96.7775 -191.609 279.403 PRESSAVG: 9850000 16.7215 -16.016 39.8321 -16.016 13.865 -28.9679 39.8321 -28.9679 -10.806 GPRESSAVG: 9850000 17.0323 -15.9297 39.7319 -16.1369 13.3542 -28.4615 39.8811 -29.4052 -10.586 TIMING: 9850000 CPU: 25896.5, 0.00264399/step Wall: 25896.5, 0.00264399/step, 0.110166 hours remaining, 213.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9850000 641.9040 1927.5695 1839.3397 108.4493 -213175.8539 18367.1277 0.0000 0.0000 34537.8628 -155753.6009 298.9969 -190291.4637 -155657.2302 299.3035 131.5420 166.8321 561388.8890 6.5935 6.6001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9850000 WRITING VELOCITIES TO RESTART FILE AT STEP 9850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9851000 -29.8926 -30.3991 -147.659 -30.3999 -105.787 -12.5013 -147.659 -12.5025 -63.1372 GPRESSURE: 9851000 38.7853 -45.6415 -99.9349 -35.529 -89.7516 91.5721 -196.44 -54.1552 -48.5082 PRESSAVG: 9851000 10.7054 -3.7558 26.4919 -3.75583 -19.2466 17.9534 26.4919 17.9534 4.48621 GPRESSAVG: 9851000 10.7738 -4.08923 26.3909 -3.86096 -19.5236 18.0842 26.8766 18.4101 4.46828 TIMING: 9851000 CPU: 25899.1, 0.00260342/step Wall: 25899.1, 0.00260342/step, 0.107753 hours remaining, 213.785156 MB of memory in use. ENERGY: 9851000 660.5775 1872.9553 1853.2893 105.0559 -212437.7635 17920.0252 0.0000 0.0000 34542.4160 -155483.4441 299.0363 -190025.8601 -155401.5669 300.2512 -66.2722 -33.1581 562876.4764 -1.3517 -1.4272 PRESSURE: 9852000 -130.209 -154.955 37.9592 -154.953 -208.146 169.908 37.9589 169.908 -122.591 GPRESSURE: 9852000 -94.7582 -17.3811 144.075 -209.548 -169.674 248.859 34.5422 164.608 -97.2703 PRESSAVG: 9852000 21.7778 19.8444 11.2921 19.8444 -11.3563 25.0103 11.2921 25.0103 -12.3835 GPRESSAVG: 9852000 21.6258 19.8643 11.2955 20.0919 -11.2106 24.7105 11.0864 24.7717 -12.3558 TIMING: 9852000 CPU: 25901.7, 0.00259652/step Wall: 25901.7, 0.00259652/step, 0.106746 hours remaining, 213.855469 MB of memory in use. ENERGY: 9852000 658.4568 1883.9680 1816.1261 109.9211 -212810.1035 18036.0108 0.0000 0.0000 34601.4914 -155704.1293 299.5478 -190305.6207 -155603.1609 299.7784 -153.6487 -120.5676 565047.6932 -0.6540 -0.6468 LDB: ============= START OF LOAD BALANCING ============== 25905.9 LDB: ============== END OF LOAD BALANCING =============== 25905.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25905.9 LDB: ============= START OF LOAD BALANCING ============== 25906.1 LDB: Largest compute 5797 load 0.024711 is 20.5% of average load 0.120285 LDB: Average compute 0.001358 is 1.1% of average load 0.120285 LDB: TIME 25906.1 LOAD: AVG 0.120285 MAX 0.165427 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.973 MB LDB: TIME 25906.1 LOAD: AVG 0.120285 MAX 0.165427 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.051 MB LDB: TIME 25906.1 LOAD: AVG 0.120285 MAX 0.165427 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25906.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25906.2 PRESSURE: 9853000 -15.3026 -61.454 -50.3775 -61.4542 -115.888 -102.837 -50.377 -102.838 5.7891 GPRESSURE: 9853000 17.5584 60.3479 -91.9053 -34.3632 -89.0317 -158.034 -61.2545 -59.8854 52.0949 PRESSAVG: 9853000 5.81267 -2.68298 21.0218 -2.68301 11.2944 -0.344114 21.0218 -0.344147 -22.0141 GPRESSAVG: 9853000 5.55936 -2.5912 21.0004 -2.4629 11.5073 -0.110214 20.6946 -0.170668 -22.0592 TIMING: 9853000 CPU: 25904.3, 0.00260311/step Wall: 25904.3, 0.00260311/step, 0.106294 hours remaining, 211.902344 MB of memory in use. ENERGY: 9853000 653.9522 1894.3498 1853.9201 116.9144 -212495.6725 18107.0483 0.0000 0.0000 34472.2271 -155397.2607 298.4287 -189869.4878 -155298.1701 299.7448 -41.8005 -6.4595 563060.2898 -1.6357 -1.6642 PRESSURE: 9854000 194.921 -24.413 42.8633 -24.4134 -63.6897 22.5471 42.8631 22.5472 175.256 GPRESSURE: 9854000 159.407 -103.329 51.4154 -22.7384 37.9348 103.468 11.7555 47.7065 202.518 PRESSAVG: 9854000 32.4719 -17.0879 -0.48186 -17.0879 -1.26809 -2.19569 -0.48183 -2.19568 -23.2097 GPRESSAVG: 9854000 32.5838 -17.2682 -0.0916313 -17.3993 -1.25694 -2.07075 -0.722894 -2.1085 -23.3671 TIMING: 9854000 CPU: 25906.9, 0.00258993/step Wall: 25906.9, 0.00258993/step, 0.105036 hours remaining, 211.902344 MB of memory in use. ENERGY: 9854000 681.7862 1886.2371 1859.8454 124.1186 -212906.9383 18253.5461 0.0000 0.0000 34580.2258 -155521.1791 299.3637 -190101.4048 -155434.2024 300.0224 102.1624 133.2865 561107.8137 2.6647 2.6533 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9855000 WRITING COORDINATES TO RESTART FILE AT STEP 9855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9855000 -120.761 104.976 -69.71 104.976 -270.702 -82.5027 -69.7102 -82.5014 -115.786 GPRESSURE: 9855000 -111.725 164.849 -91.8085 107.909 -239.983 -88.5541 -150.116 -150.169 -51.1723 PRESSAVG: 9855000 -6.63221 -13.1924 13.7421 -13.1924 -27.7276 -29.925 13.7421 -29.9249 36.1413 GPRESSAVG: 9855000 -6.54051 -13.2262 13.6548 -12.524 -27.9746 -30.003 13.7238 -30.1666 36.2767 TIMING: 9855000 CPU: 25909.5, 0.00259945/step Wall: 25909.5, 0.00259945/step, 0.1047 hours remaining, 211.902344 MB of memory in use. ENERGY: 9855000 649.1697 1925.7489 1809.5340 94.4182 -212909.0145 17947.3426 0.0000 0.0000 34846.9981 -155635.8030 301.6731 -190482.8011 -155547.2038 299.8214 -169.0830 -134.2937 561473.8890 0.5938 0.5872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9855000 WRITING VELOCITIES TO RESTART FILE AT STEP 9855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9856000 -165.019 -170.2 -171.769 -170.201 -146.731 143.124 -171.77 143.125 66.3444 GPRESSURE: 9856000 -96.0509 -201.724 -180.41 -205.221 -169.118 122.287 -203.86 70.1092 111.379 PRESSAVG: 9856000 14.1787 9.61824 1.58288 9.6182 -37.8699 19.723 1.58284 19.723 17.3543 GPRESSAVG: 9856000 14.5279 9.80957 1.34537 8.99787 -37.9686 19.4811 1.46592 19.9623 17.165 TIMING: 9856000 CPU: 25912.1, 0.00259651/step Wall: 25912.1, 0.00259651/step, 0.10386 hours remaining, 211.902344 MB of memory in use. ENERGY: 9856000 629.0815 1948.0062 1833.0386 115.5176 -212597.9068 18010.2264 0.0000 0.0000 34467.6496 -155594.3870 298.3891 -190062.0366 -155496.1723 299.6137 -81.8018 -51.2633 562175.3620 -2.1123 -2.0919 LDB: ============= START OF LOAD BALANCING ============== 25916.3 LDB: ============== END OF LOAD BALANCING =============== 25916.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25916.3 LDB: ============= START OF LOAD BALANCING ============== 25916.5 LDB: Largest compute 5797 load 0.023779 is 19.8% of average load 0.120342 LDB: Average compute 0.001350 is 1.1% of average load 0.120342 LDB: TIME 25916.5 LOAD: AVG 0.120342 MAX 0.166687 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.793 MB LDB: TIME 25916.5 LOAD: AVG 0.120342 MAX 0.166687 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.793 MB LDB: TIME 25916.5 LOAD: AVG 0.120342 MAX 0.166687 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25916.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25916.5 PRESSURE: 9857000 -213.553 -51.68 -84.5434 -51.6792 -66.0137 107.067 -84.5437 107.066 -124.59 GPRESSURE: 9857000 -180.175 6.55555 -142.479 -107.121 -74.5949 140.83 -85.8256 155.624 -49.7438 PRESSAVG: 9857000 -11.4477 -12.9881 8.67976 -12.9881 -7.38609 -9.20265 8.67977 -9.20261 27.3648 GPRESSAVG: 9857000 -11.4823 -13.0579 8.84581 -12.7805 -7.40693 -8.88018 8.75698 -8.9065 27.3359 TIMING: 9857000 CPU: 25914.7, 0.0026085/step Wall: 25914.7, 0.0026085/step, 0.103615 hours remaining, 211.167969 MB of memory in use. ENERGY: 9857000 625.9339 1922.3996 1828.1157 104.0439 -212723.1019 17841.8485 0.0000 0.0000 34202.8999 -156197.8604 296.0971 -190400.7603 -156110.7799 298.9244 -134.7190 -101.5046 560922.7355 2.8437 2.8156 PRESSURE: 9858000 -99.5545 -128.313 -70.8269 -128.314 -120.979 113.286 -70.828 113.285 -0.610326 GPRESSURE: 9858000 -68.3686 -94.4857 -79.421 -181.359 2.21921 118.055 15.3948 62.1058 -43.8587 PRESSAVG: 9858000 13.4361 29.0393 -5.47638 29.0393 10.758 16.8294 -5.47638 16.8295 -3.35989 GPRESSAVG: 9858000 13.6483 28.8842 -5.6089 29.021 10.719 16.9569 -5.37612 16.3825 -3.41996 TIMING: 9858000 CPU: 25917.3, 0.00258903/step Wall: 25917.3, 0.00258903/step, 0.102123 hours remaining, 211.371094 MB of memory in use. ENERGY: 9858000 614.3747 1946.3215 1829.2713 111.6271 -213230.3867 17958.8897 0.0000 0.0000 34485.3714 -156284.5309 298.5425 -190769.9024 -156200.3890 298.1468 -73.7147 -36.6694 561409.7553 6.9447 6.9825 PRESSURE: 9859000 -102.212 -106.706 -24.7783 -106.706 -238.864 -113.394 -24.778 -113.394 -14.8535 GPRESSURE: 9859000 -43.3936 -113.116 -133.919 -78.3959 -216.431 -85.5304 76.7351 2.91918 20.6033 PRESSAVG: 9859000 -27.95 14.5611 -23.1826 14.5611 41.5516 -9.3547 -23.1827 -9.35474 -18.3444 GPRESSAVG: 9859000 -27.7716 14.3319 -23.3431 14.9061 41.7335 -9.41358 -23.0734 -9.12749 -18.6454 TIMING: 9859000 CPU: 25919.9, 0.00259066/step Wall: 25919.9, 0.00259066/step, 0.101468 hours remaining, 211.371094 MB of memory in use. ENERGY: 9859000 619.8267 1903.6485 1846.7680 106.6895 -213093.4643 18217.4339 0.0000 0.0000 34447.3851 -155951.7126 298.2137 -190399.0977 -155859.1548 298.2463 -118.6430 -79.7406 562497.4965 -1.5809 -1.5612 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9860000 WRITING COORDINATES TO RESTART FILE AT STEP 9860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9860000 38.2377 88.5999 -92.8956 88.5994 144.43 -1.67369 -92.8943 -1.67376 -6.00999 GPRESSURE: 9860000 97.6993 -4.53344 -34.8092 80.8038 77.1109 10.21 -38.1871 -82.1689 89.4766 PRESSAVG: 9860000 -39.1571 14.4814 -9.64158 14.4814 20.0367 21.8361 -9.64156 21.8361 5.64524 GPRESSAVG: 9860000 -39.2891 14.159 -9.54428 14.2187 19.8225 22.2749 -9.6737 21.2621 5.9928 TIMING: 9860000 CPU: 25922.5, 0.0026017/step Wall: 25922.5, 0.0026017/step, 0.101177 hours remaining, 211.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9860000 638.0447 1867.3401 1861.3902 107.8057 -213391.6327 18371.3494 0.0000 0.0000 34913.5618 -155632.1409 302.2494 -190545.7027 -155536.1390 299.5633 58.8860 88.0956 563228.8639 -4.4917 -4.4912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9860000 LDB: ============= START OF LOAD BALANCING ============== 25926.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25926.7 LDB: =============== DONE WITH MIGRATION ================ 25926.7 LDB: ============= START OF LOAD BALANCING ============== 25926.9 LDB: Largest compute 5797 load 0.025798 is 21.4% of average load 0.120397 LDB: Average compute 0.001356 is 1.1% of average load 0.120397 LDB: TIME 25926.9 LOAD: AVG 0.120397 MAX 0.166806 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.461 MB LDB: TIME 25926.9 LOAD: AVG 0.120397 MAX 0.166806 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: TIME 25926.9 LOAD: AVG 0.120397 MAX 0.166806 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25926.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25926.9 PRESSURE: 9861000 -11.0524 105.409 -162.547 105.41 -71.3399 -33.032 -162.545 -33.0317 102.616 GPRESSURE: 9861000 14.4106 84.5208 -113.485 158.234 -42.1642 -64.0927 -140.313 -68.5082 142.536 PRESSAVG: 9861000 1.65334 -2.55723 -0.960176 -2.55725 50.6942 -1.12906 -0.960165 -1.12911 -56.5937 GPRESSAVG: 9861000 1.72893 -2.37081 -0.311801 -2.97217 50.8823 -1.2222 -1.3582 -0.994321 -56.8371 TIMING: 9861000 CPU: 25925.1, 0.0026087/step Wall: 25925.1, 0.0026087/step, 0.100725 hours remaining, 211.390625 MB of memory in use. ENERGY: 9861000 633.9551 1927.2990 1826.9400 112.8215 -213210.0466 18241.2072 0.0000 0.0000 34524.6261 -155943.1976 298.8823 -190467.8237 -155850.9173 298.7140 6.7411 38.2608 562420.7590 -1.4154 -1.4086 PRESSURE: 9862000 155.624 -31.5629 105.455 -31.5634 117.215 -8.70671 105.453 -8.70494 167.718 GPRESSURE: 9862000 188.252 -60.7913 92.3922 -77.3881 161.525 -26.0277 3.77585 -10.1113 188.722 PRESSAVG: 9862000 6.24974 -27.7268 -8.86614 -27.7268 -0.454524 -5.1285 -8.86614 -5.12848 8.20906 GPRESSAVG: 9862000 6.18122 -27.8242 -9.47436 -27.2794 -0.657438 -5.37938 -8.09191 -4.97477 8.44254 TIMING: 9862000 CPU: 25927.7, 0.00259217/step Wall: 25927.7, 0.00259217/step, 0.0993664 hours remaining, 211.589844 MB of memory in use. ENERGY: 9862000 624.7631 1862.4729 1828.8067 104.1272 -213073.0063 18397.0683 0.0000 0.0000 34684.7843 -155570.9839 300.2688 -190255.7682 -155471.9508 299.3715 146.8523 179.4996 561413.2688 4.6681 4.6554 PRESSURE: 9863000 -38.3929 94.8255 -95.2851 94.8266 -219.525 -0.598888 -95.2841 -0.599074 -18.9613 GPRESSURE: 9863000 37.7097 37.9486 -132.716 139.24 -244.886 -2.62386 -66.5985 -5.34988 24.0767 PRESSAVG: 9863000 32.296 5.27904 -18.4518 5.2791 -2.02798 -0.125202 -18.4518 -0.125206 -26.2536 GPRESSAVG: 9863000 32.2019 5.13386 -18.2954 5.28785 -2.00685 -0.00257027 -18.6323 0.00479551 -26.2465 TIMING: 9863000 CPU: 25930.3, 0.00259691/step Wall: 25930.3, 0.00259691/step, 0.0988268 hours remaining, 211.589844 MB of memory in use. ENERGY: 9863000 655.9611 1857.1490 1849.0787 109.5661 -212188.5348 17774.5451 0.0000 0.0000 34336.4362 -155605.7986 297.2532 -189942.2348 -155512.1528 299.7227 -92.2930 -61.0331 562620.1803 1.3381 1.3162 PRESSURE: 9864000 -97.7825 -51.3504 94.9334 -51.3503 -57.8855 13.0798 94.9335 13.0812 95.1461 GPRESSURE: 9864000 -45.529 25.3774 72.1405 -39.0447 -62.1983 -24.275 103.98 63.6751 154.368 PRESSAVG: 9864000 25.7968 3.40963 -4.60234 3.4096 4.85052 49.2202 -4.60233 49.2202 -33.8874 GPRESSAVG: 9864000 25.624 3.74508 -4.25913 3.15053 4.71623 49.3219 -4.77515 49.0903 -33.5835 TIMING: 9864000 CPU: 25932.9, 0.00259262/step Wall: 25932.9, 0.00259262/step, 0.0979433 hours remaining, 211.589844 MB of memory in use. ENERGY: 9864000 643.1424 1868.0183 1858.0209 95.0544 -212580.4176 18047.1007 0.0000 0.0000 34617.8263 -155451.2547 299.6892 -190069.0810 -155358.1041 299.5892 -20.1740 15.5468 561628.8527 -1.0800 -1.0811 LDB: ============= START OF LOAD BALANCING ============== 25937 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25937 LDB: =============== DONE WITH MIGRATION ================ 25937.1 LDB: ============= START OF LOAD BALANCING ============== 25937.3 LDB: Largest compute 5797 load 0.024190 is 20.1% of average load 0.120426 LDB: Average compute 0.001354 is 1.1% of average load 0.120426 LDB: TIME 25937.3 LOAD: AVG 0.120426 MAX 0.163169 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25937.3 LOAD: AVG 0.120426 MAX 0.163169 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 25937.3 LOAD: AVG 0.120426 MAX 0.163169 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 25937.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25937.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9865000 WRITING COORDINATES TO RESTART FILE AT STEP 9865000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9865000 197.04 69.1014 157.372 69.1005 127.885 84.3936 157.373 84.3923 4.04627 GPRESSURE: 9865000 240.699 48.4026 67.8338 88.8513 186.576 96.9279 200.824 109.013 5.39588 PRESSAVG: 9865000 -56.4317 -17.2215 11.1616 -17.2215 20.2794 8.94757 11.1616 8.94757 15.6004 GPRESSAVG: 9865000 -56.2379 -17.7413 11.1647 -17.0704 20.22 8.7828 11.3568 8.68357 15.3206 TIMING: 9865000 CPU: 25935.6, 0.00265467/step Wall: 25935.6, 0.00265467/step, 0.0995501 hours remaining, 210.765625 MB of memory in use. ENERGY: 9865000 658.0971 1876.8864 1832.2924 99.8525 -213259.0842 18595.5927 0.0000 0.0000 34750.2653 -155446.0977 300.8357 -190196.3630 -155363.2767 299.6879 109.6570 144.2236 563443.6361 -6.8506 -6.8991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9865000 WRITING VELOCITIES TO RESTART FILE AT STEP 9865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9866000 -242.063 -207.701 -118.886 -207.7 -245.217 40.4622 -118.886 40.4618 -165.05 GPRESSURE: 9866000 -184.645 -272.32 -34.677 -241.987 -259.715 111.278 -175.754 61.9323 -110 PRESSAVG: 9866000 4.22913 6.46195 21.2315 6.46196 -3.72709 -6.76092 21.2315 -6.76093 10.6689 GPRESSAVG: 9866000 4.40704 6.68613 21.5941 6.6232 -3.93355 -6.32766 21.0717 -6.6778 10.5942 TIMING: 9866000 CPU: 25938.2, 0.0025901/step Wall: 25938.2, 0.0025901/step, 0.0964094 hours remaining, 211.023438 MB of memory in use. ENERGY: 9866000 611.7822 1877.1954 1853.0415 96.0989 -212388.4543 17998.2731 0.0000 0.0000 34682.8873 -155269.1759 300.2524 -189952.0632 -155170.2406 300.4115 -217.4433 -184.7868 563712.8838 3.7236 3.6892 PRESSURE: 9867000 325.81 -62.8149 156.298 -62.8153 -9.0194 -139.668 156.297 -139.666 134.53 GPRESSURE: 9867000 349.29 -42.1612 134.434 -87.316 2.76247 -176.074 95.4935 -114.544 194.417 PRESSAVG: 9867000 19.038 34.6542 4.75285 34.6541 -0.739339 6.59636 4.75294 6.59633 -3.42654 GPRESSAVG: 9867000 18.9646 34.6031 4.32012 34.6066 -0.439892 6.04298 4.68066 6.45311 -3.40004 TIMING: 9867000 CPU: 25940.7, 0.00258675/step Wall: 25940.7, 0.00258675/step, 0.095566 hours remaining, 211.023438 MB of memory in use. ENERGY: 9867000 651.6421 1850.0230 1865.6586 107.9364 -212683.1458 18209.3145 0.0000 0.0000 34769.2516 -155229.3196 301.0001 -189998.5712 -155135.3888 300.1390 150.4401 182.1563 560275.9715 4.9574 5.0416 PRESSURE: 9868000 -150.014 8.00528 -6.78942 8.00529 -49.655 -88.8164 -6.78929 -88.8164 -26.2885 GPRESSURE: 9868000 -125.479 28.619 -41.3066 7.05054 35.2617 -72.1504 46.5675 -54.7838 -29.9347 PRESSAVG: 9868000 17.7101 13.4163 22.4767 13.4163 -38.9677 4.08626 22.4767 4.08627 13.7616 GPRESSAVG: 9868000 17.5192 13.4109 22.4119 13.0249 -38.9207 4.5317 22.9818 3.56158 13.9487 TIMING: 9868000 CPU: 25943.3, 0.00258519/step Wall: 25943.3, 0.00258519/step, 0.0947903 hours remaining, 211.023438 MB of memory in use. ENERGY: 9868000 668.0135 1845.3502 1821.4057 115.9044 -212602.6256 18124.8875 0.0000 0.0000 34628.8838 -155398.1805 299.7849 -190027.0643 -155309.3866 300.3698 -75.3192 -40.0508 563200.7620 -2.4987 -2.4843 LDB: ============= START OF LOAD BALANCING ============== 25947.5 LDB: ============== END OF LOAD BALANCING =============== 25947.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25947.5 LDB: ============= START OF LOAD BALANCING ============== 25947.7 LDB: Largest compute 5797 load 0.023847 is 19.8% of average load 0.120406 LDB: Average compute 0.001348 is 1.1% of average load 0.120406 LDB: TIME 25947.7 LOAD: AVG 0.120406 MAX 0.166233 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.223 MB LDB: TIME 25947.7 LOAD: AVG 0.120406 MAX 0.166233 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.301 MB LDB: TIME 25947.7 LOAD: AVG 0.120406 MAX 0.166233 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.301 MB LDB: ============== END OF LOAD BALANCING =============== 25947.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25947.7 PRESSURE: 9869000 29.4241 152.667 223.515 152.668 -46.4809 -106.062 223.516 -106.06 -387.701 GPRESSURE: 9869000 88.8721 171.707 210.931 121.349 -24.5972 -162.554 291.396 -55.2544 -367.477 PRESSAVG: 9869000 47.4977 -35.7597 14.824 -35.7597 -27.6887 5.76227 14.824 5.76221 -26.234 GPRESSAVG: 9869000 47.7789 -35.8477 15.3565 -35.5591 -27.5924 5.16299 14.0802 6.50197 -26.6066 TIMING: 9869000 CPU: 25945.9, 0.00260081/step Wall: 25945.9, 0.00260081/step, 0.0946405 hours remaining, 210.765625 MB of memory in use. ENERGY: 9869000 619.6512 1882.0948 1833.4717 107.0749 -212360.9252 17844.8465 0.0000 0.0000 34598.7376 -155475.0483 299.5239 -190073.7860 -155374.4412 300.1242 -134.9194 -101.0673 562125.4263 -2.1417 -2.1400 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9870000 WRITING COORDINATES TO RESTART FILE AT STEP 9870000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9870000 131.653 -12.1043 -74.988 -12.1029 201.487 60.8108 -74.9889 60.8108 51.9753 GPRESSURE: 9870000 165.214 -107.895 -93.2496 9.51036 297.356 91.5168 -45.6394 43.0905 26.8933 PRESSAVG: 9870000 -2.00174 2.21651 -10.411 2.21655 15.1783 -5.23779 -10.411 -5.2378 -20.6314 GPRESSAVG: 9870000 -2.0359 2.95654 -10.7875 2.21841 15.4714 -5.18562 -10.4392 -5.23972 -20.7214 TIMING: 9870000 CPU: 25948.5, 0.00259553/step Wall: 25948.5, 0.00259553/step, 0.0937276 hours remaining, 210.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9870000 625.2190 1948.8711 1877.0553 115.1730 -213026.7988 18363.6579 0.0000 0.0000 34637.8010 -155459.0214 299.8621 -190096.8224 -155366.6874 300.0213 128.3715 163.1543 561711.6280 -2.4850 -2.4286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9870000 WRITING VELOCITIES TO RESTART FILE AT STEP 9870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9871000 -186.932 87.1367 71.5343 87.1381 -255.944 218.421 71.5341 218.421 -169.507 GPRESSURE: 9871000 -203.867 69.2335 23.8255 72.948 -215.759 156.771 44.8174 167.795 -93.9064 PRESSAVG: 9871000 -9.02116 11.0275 -6.43208 11.0275 27.0492 21.8984 -6.43204 21.8984 -4.54313 GPRESSAVG: 9871000 -8.86029 10.4141 -6.47734 10.9107 26.7211 22.2052 -6.16047 21.7481 -4.43255 TIMING: 9871000 CPU: 25951.1, 0.00260121/step Wall: 25951.1, 0.00260121/step, 0.0932099 hours remaining, 210.968750 MB of memory in use. ENERGY: 9871000 695.6640 1925.6384 1819.5741 112.2371 -212180.1037 17650.5673 0.0000 0.0000 34599.4027 -155377.0200 299.5297 -189976.4228 -155283.1208 300.1169 -204.1277 -171.1775 561741.2517 4.4950 4.4761 PRESSURE: 9872000 119.369 -38.5731 209.387 -38.574 49.8949 170.146 209.387 170.147 84.2852 GPRESSURE: 9872000 139.449 -69.3242 215.743 -72.5044 92.4531 217.303 232.164 121.742 121.768 PRESSAVG: 9872000 8.13162 -20.5181 8.73347 -20.5181 -54.1484 18.1524 8.73347 18.1524 43.1892 GPRESSAVG: 9872000 7.70795 -19.9448 8.80111 -20.7612 -54.1587 18.0075 8.51747 18.1374 43.1895 TIMING: 9872000 CPU: 25953.7, 0.00259211/step Wall: 25953.7, 0.00259211/step, 0.0921639 hours remaining, 210.968750 MB of memory in use. ENERGY: 9872000 662.1602 1914.2802 1870.4498 111.2820 -213324.9865 18366.1903 0.0000 0.0000 34676.5829 -155724.0412 300.1978 -190400.6241 -155626.3341 300.5675 84.5164 117.8902 562079.7810 -0.9425 -1.0871 LDB: ============= START OF LOAD BALANCING ============== 25957.9 LDB: ============== END OF LOAD BALANCING =============== 25957.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25957.9 LDB: ============= START OF LOAD BALANCING ============== 25958.1 LDB: Largest compute 5797 load 0.024303 is 20.2% of average load 0.120247 LDB: Average compute 0.001354 is 1.1% of average load 0.120247 LDB: TIME 25958.1 LOAD: AVG 0.120247 MAX 0.167238 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 25958.1 LOAD: AVG 0.120247 MAX 0.167238 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 25958.1 LOAD: AVG 0.120247 MAX 0.167238 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 25958.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25958.1 PRESSURE: 9873000 -253.852 -16.794 57.6711 -16.7938 -158.939 -67.7753 57.6702 -67.7752 77.2713 GPRESSURE: 9873000 -201.706 -60.4419 33.8173 -72.1063 -156.963 -144.34 40.131 -122.79 124.338 PRESSAVG: 9873000 14.0662 -2.03468 16.8113 -2.03465 30.4153 9.04338 16.8113 9.04337 -24.5749 GPRESSAVG: 9873000 14.3548 -2.2192 17.0527 -1.92493 30.4502 9.16258 16.9788 8.79911 -25.0236 TIMING: 9873000 CPU: 25956.3, 0.00259998/step Wall: 25956.3, 0.00259998/step, 0.0917216 hours remaining, 211.789062 MB of memory in use. ENERGY: 9873000 660.9268 1885.2842 1845.3680 113.3378 -212853.5532 18053.3127 0.0000 0.0000 34488.4152 -155806.9086 298.5689 -190295.3237 -155710.4435 299.3934 -111.8400 -78.1103 561472.6112 6.6355 6.5938 PRESSURE: 9874000 65.4378 -71.496 73.6851 -71.496 -117.035 120.36 73.6857 120.362 277.024 GPRESSURE: 9874000 115.18 -122.737 25.4469 -58.4486 -65.7369 104.276 138.773 139.144 273.717 PRESSAVG: 9874000 -27.2924 10.1844 31.7845 10.1845 -3.57198 -13.6072 31.7845 -13.6073 26.6289 GPRESSAVG: 9874000 -27.6047 10.2779 31.2719 10.336 -3.46069 -13.8489 31.8866 -13.2254 26.7127 TIMING: 9874000 CPU: 25958.9, 0.00259496/step Wall: 25958.9, 0.00259496/step, 0.0908235 hours remaining, 212.117188 MB of memory in use. ENERGY: 9874000 627.7046 1906.4316 1846.2530 97.2604 -212864.1875 18197.3271 0.0000 0.0000 34495.9095 -155693.3013 298.6337 -190189.2108 -155597.2307 299.4852 75.1425 107.7200 562337.0202 -1.4118 -1.4509 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9875000 WRITING COORDINATES TO RESTART FILE AT STEP 9875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9875000 116.258 -28.3506 73.374 -28.3501 -112.938 64.8343 73.3726 64.8353 42.6186 GPRESSURE: 9875000 149.749 20.2235 168.787 -11.9369 -51.3464 -22.3726 114.012 91.2547 41.3486 PRESSAVG: 9875000 -1.99833 0.907804 12.2003 0.907823 -0.25516 4.40759 12.2002 4.40757 -0.117429 GPRESSAVG: 9875000 -2.12058 0.690803 13.0934 1.03162 0.172655 4.66446 12.1255 4.1585 -0.157164 TIMING: 9875000 CPU: 25961.5, 0.00260735/step Wall: 25961.5, 0.00260735/step, 0.0905329 hours remaining, 212.117188 MB of memory in use. ENERGY: 9875000 611.0365 1867.7157 1822.4225 107.2298 -212526.6853 17917.5867 0.0000 0.0000 34637.4908 -155563.2031 299.8594 -190200.6939 -155468.0667 299.9605 15.3125 46.5837 559623.9499 -0.7903 -0.7017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9875000 PRESSURE: 9876000 81.4367 -120.149 99.7434 -120.149 95.0835 145.484 99.7437 145.485 137.634 GPRESSURE: 9876000 84.6423 -37.3258 55.3602 -238.279 146.216 42.8997 143.45 158.073 197.152 PRESSAVG: 9876000 13.7191 23.9328 16.2755 23.9328 -21.5636 -1.49372 16.2755 -1.49378 3.99862 GPRESSAVG: 9876000 14.0738 24.1123 15.7568 24.2056 -21.8249 -1.84658 16.3207 -1.43126 4.21708 TIMING: 9876000 CPU: 25964.1, 0.00259741/step Wall: 25964.1, 0.00259741/step, 0.0894663 hours remaining, 212.101562 MB of memory in use. ENERGY: 9876000 622.9977 1881.6279 1826.0194 108.1279 -212967.2240 18275.0903 0.0000 0.0000 34530.5573 -155722.8035 298.9337 -190253.3607 -155631.1995 299.2821 104.7182 142.6702 562542.9903 -1.2820 -1.1780 LDB: ============= START OF LOAD BALANCING ============== 25968.3 LDB: ============== END OF LOAD BALANCING =============== 25968.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25968.3 LDB: ============= START OF LOAD BALANCING ============== 25968.5 LDB: Largest compute 5797 load 0.023947 is 19.9% of average load 0.120351 LDB: Average compute 0.001357 is 1.1% of average load 0.120351 LDB: TIME 25968.5 LOAD: AVG 0.120351 MAX 0.16547 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.52 MB LDB: TIME 25968.5 LOAD: AVG 0.120351 MAX 0.16547 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.723 MB LDB: TIME 25968.5 LOAD: AVG 0.120351 MAX 0.16547 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25968.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25968.5 PRESSURE: 9877000 188.375 -30.0171 56.0938 -30.0174 10.7184 -118.957 56.0941 -118.957 -99.7379 GPRESSURE: 9877000 166.696 -65.1034 -1.60588 59.6177 54.8732 -41.2638 81.6719 -245.87 -45.5145 PRESSAVG: 9877000 -24.0629 -17.967 2.44488 -17.967 15.4093 -6.915 2.44488 -6.91505 0.345728 GPRESSAVG: 9877000 -23.9866 -18.2603 2.34859 -18.4675 15.7219 -6.40507 2.43597 -6.85747 0.230094 TIMING: 9877000 CPU: 25966.7, 0.00260429/step Wall: 25966.7, 0.00260429/step, 0.0889798 hours remaining, 211.535156 MB of memory in use. ENERGY: 9877000 684.8003 1847.7856 1862.8430 100.1744 -212909.9026 18150.2712 0.0000 0.0000 34341.8807 -155922.1474 297.3003 -190264.0281 -155824.8336 299.0266 33.1184 58.6851 563193.2301 -2.7693 -2.6782 PRESSURE: 9878000 221.665 46.921 -64.2396 46.9209 171.419 42.4571 -64.2394 42.4564 6.06463 GPRESSURE: 9878000 286.269 -45.4747 -98.1693 4.90698 176.22 -13.1264 -120.878 70.2943 33.0692 PRESSAVG: 9878000 19.4683 -54.1775 -14.0211 -54.1775 0.80574 -46.7088 -14.0211 -46.7088 -4.23965 GPRESSAVG: 9878000 19.4512 -54.072 -13.6198 -54.2105 0.329502 -47.1 -14.0614 -46.918 -3.81196 TIMING: 9878000 CPU: 25969.3, 0.0025869/step Wall: 25969.3, 0.0025869/step, 0.0876671 hours remaining, 211.605469 MB of memory in use. ENERGY: 9878000 624.6501 1874.8846 1850.7087 106.3052 -213255.1769 18365.3007 0.0000 0.0000 34638.0899 -155795.2376 299.8646 -190433.3275 -155700.3766 298.2150 133.0496 165.1858 562214.4029 5.3448 5.3229 PRESSURE: 9879000 265.029 -54.5718 -111.216 -54.571 -123.877 -32.036 -111.216 -32.0362 163.959 GPRESSURE: 9879000 315.394 -134.582 -61.3097 -53.2584 -96.9608 -37.5114 -174.437 -121.259 185.18 PRESSAVG: 9879000 26.0129 -5.56356 -18.9987 -5.56352 -2.77907 18.8604 -18.9988 18.8604 -16.0986 GPRESSAVG: 9879000 25.8435 -5.46954 -19.2876 -5.20834 -2.45316 18.3753 -18.9481 18.69 -16.2299 TIMING: 9879000 CPU: 25971.9, 0.00258814/step Wall: 25971.9, 0.00258814/step, 0.0869901 hours remaining, 211.804688 MB of memory in use. ENERGY: 9879000 618.4821 1887.6281 1827.5757 105.7134 -212966.3514 18302.0996 0.0000 0.0000 34666.9860 -155557.8666 300.1148 -190224.8526 -155461.6900 299.2136 101.7034 134.5376 563262.9920 2.3784 2.3868 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9880000 WRITING COORDINATES TO RESTART FILE AT STEP 9880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9880000 -11.7071 5.69623 122.883 5.69621 236.974 -51.3546 122.883 -51.3544 86.7627 GPRESSURE: 9880000 -16.0583 -27.8416 163.726 50.9936 303.597 0.488086 123.069 -130.605 123.865 PRESSAVG: 9880000 -2.16265 -17.9697 -7.43664 -17.9697 5.92921 12.0844 -7.43658 12.0843 -14.5609 GPRESSAVG: 9880000 -1.98774 -18.0244 -7.57978 -18.0994 5.97261 12.2555 -7.37226 12.0713 -14.6698 TIMING: 9880000 CPU: 25974.5, 0.00265169/step Wall: 25974.5, 0.00265169/step, 0.0883896 hours remaining, 211.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9880000 624.3025 1849.1641 1832.8480 103.6693 -213126.3700 18338.9370 0.0000 0.0000 34576.0596 -155801.3895 299.3276 -190377.4491 -155713.9481 299.3825 104.0099 137.1346 563571.3659 -3.5981 -3.5616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9880000 WRITING VELOCITIES TO RESTART FILE AT STEP 9880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25978.7 LDB: ============== END OF LOAD BALANCING =============== 25978.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25978.7 LDB: ============= START OF LOAD BALANCING ============== 25979 LDB: Largest compute 5797 load 0.023308 is 19.4% of average load 0.120341 LDB: Average compute 0.001359 is 1.1% of average load 0.120341 LDB: TIME 25979 LOAD: AVG 0.120341 MAX 0.167129 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 25979 LOAD: AVG 0.120341 MAX 0.167129 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 25979 LOAD: AVG 0.120341 MAX 0.167129 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25979 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25979 PRESSURE: 9881000 144.065 -168.328 -96.6489 -168.328 -17.0514 -126.653 -96.6488 -126.654 -51.7137 GPRESSURE: 9881000 186.654 -158.757 -81.3245 -159.214 14.1486 -135.927 -74.0715 -68.2694 -17.9207 PRESSAVG: 9881000 -11.2232 -31.9781 15.9407 -31.9781 4.22351 12.0858 15.9407 12.0857 18.6222 GPRESSAVG: 9881000 -10.9189 -31.8241 16.1781 -31.8796 4.01277 12.3045 15.4501 12.268 18.5649 TIMING: 9881000 CPU: 25977.2, 0.00261483/step Wall: 25977.2, 0.00261483/step, 0.0864345 hours remaining, 211.277344 MB of memory in use. ENERGY: 9881000 634.2675 1860.9634 1804.0924 106.3214 -213039.0116 18347.0991 0.0000 0.0000 34443.5842 -155842.6837 298.1808 -190286.2679 -155738.8932 299.2049 25.0999 60.9607 562293.6398 3.8742 3.8863 PRESSURE: 9882000 -96.0443 -30.9326 -38.0521 -30.9325 -73.8861 -30.8896 -38.0523 -30.8904 -116.362 GPRESSURE: 9882000 -54.468 -76.881 -44.4527 -25.1254 -39.9918 -17.6923 -14.5311 -42.6314 -87.6651 PRESSAVG: 9882000 -4.36181 -8.42988 -21.1883 -8.4299 20.8152 2.28839 -21.1883 2.28836 6.3038 GPRESSAVG: 9882000 -4.24008 -8.3462 -20.996 -8.43832 21.0122 2.00085 -21.2641 2.5358 6.16098 TIMING: 9882000 CPU: 25979.8, 0.00260125/step Wall: 25979.8, 0.00260125/step, 0.085263 hours remaining, 211.476562 MB of memory in use. ENERGY: 9882000 641.9113 1838.6697 1840.0548 122.9227 -212907.0935 18012.8247 0.0000 0.0000 34288.1811 -156162.5292 296.8354 -190450.7103 -156071.9457 298.1194 -95.4308 -60.7083 561639.2454 7.5857 7.6444 PRESSURE: 9883000 -121.457 40.1062 173.85 40.1057 -66.7456 12.5137 173.85 12.512 -168.133 GPRESSURE: 9883000 -53.4963 -19.4653 215.722 79.4486 -57.2898 -43.2456 102.235 29.6333 -149.017 PRESSAVG: 9883000 -17.7057 -9.79482 32.0989 -9.79484 -3.54784 8.39034 32.0989 8.39031 31.1193 GPRESSAVG: 9883000 -17.6498 -10.3132 32.2655 -9.89226 -3.59065 8.40286 32.0374 8.41978 31.1545 TIMING: 9883000 CPU: 25982.4, 0.00259779/step Wall: 25982.4, 0.00259779/step, 0.0844281 hours remaining, 211.476562 MB of memory in use. ENERGY: 9883000 680.7785 1892.1677 1885.8489 109.2512 -213128.7074 18109.2286 0.0000 0.0000 34542.3088 -155909.1238 299.0354 -190451.4326 -155817.9206 298.1212 -118.7787 -86.6011 561876.6426 3.2886 3.3047 PRESSURE: 9884000 -20.366 27.8657 -22.6701 27.8652 31.285 -4.80131 -22.6688 -4.80304 0.943585 GPRESSURE: 9884000 34.3859 23.3555 -42.4962 86.4737 72.3042 -38.7143 -22.4566 -3.70125 4.88462 PRESSAVG: 9884000 -1.67107 8.398 -26.4543 8.39797 -6.03032 5.19841 -26.4543 5.19842 -3.06256 GPRESSAVG: 9884000 -1.55003 8.85707 -26.5795 8.44976 -6.05858 4.98501 -26.1755 5.54524 -2.88021 TIMING: 9884000 CPU: 25985, 0.00259981/step Wall: 25985, 0.00259981/step, 0.0837715 hours remaining, 211.675781 MB of memory in use. ENERGY: 9884000 609.2553 1884.7167 1828.3744 108.1260 -212835.6272 18124.4072 0.0000 0.0000 34457.9407 -155822.8069 298.3050 -190280.7475 -155728.4977 299.2439 3.9542 37.1916 561828.8875 -3.5880 -3.4963 LDB: ============= START OF LOAD BALANCING ============== 25989.1 LDB: ============== END OF LOAD BALANCING =============== 25989.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25989.1 LDB: ============= START OF LOAD BALANCING ============== 25989.4 LDB: Largest compute 5798 load 0.022622 is 18.8% of average load 0.120402 LDB: Average compute 0.001355 is 1.1% of average load 0.120402 LDB: TIME 25989.4 LOAD: AVG 0.120402 MAX 0.167045 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.246 MB LDB: TIME 25989.4 LOAD: AVG 0.120402 MAX 0.167045 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 25989.4 LOAD: AVG 0.120402 MAX 0.167045 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25989.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25989.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9885000 WRITING COORDINATES TO RESTART FILE AT STEP 9885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9885000 -208.494 -224.94 -98.0102 -224.941 -290.296 62.0899 -98.0086 62.0901 -52.6014 GPRESSURE: 9885000 -144.633 -266.423 -55.7914 -183.16 -233.735 157.047 -108.926 112.554 -70.7817 PRESSAVG: 9885000 14.7783 7.1299 -2.65271 7.12988 -13.4448 -3.64 -2.6527 -3.64001 -7.02256 GPRESSAVG: 9885000 14.7922 7.23463 -2.68725 7.08836 -13.3712 -3.45774 -3.22674 -3.84743 -7.02797 TIMING: 9885000 CPU: 25987.6, 0.00262626/step Wall: 25987.6, 0.00262626/step, 0.0838945 hours remaining, 212.308594 MB of memory in use. ENERGY: 9885000 623.7474 1877.1264 1829.3001 105.4357 -212626.0341 17812.5338 0.0000 0.0000 34414.5506 -155963.3401 297.9294 -190377.8907 -155867.1655 298.6830 -183.7970 -149.7166 562043.5924 -1.8964 -1.8690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9885000 PRESSURE: 9886000 12.7405 117.432 26.4797 117.432 -380.237 -42.2879 26.4798 -42.2879 -128.076 GPRESSURE: 9886000 8.39686 102.525 86.4894 154.252 -319.525 -24.5983 -66.9554 34.5104 -92.0409 PRESSAVG: 9886000 13.3648 26.157 4.35971 26.1569 -33.1817 32.2925 4.35968 32.2925 16.3633 GPRESSAVG: 9886000 13.313 26.0232 3.5019 26.0247 -32.9913 32.6736 4.62182 31.9706 16.0806 TIMING: 9886000 CPU: 25990.2, 0.00259454/step Wall: 25990.2, 0.00259454/step, 0.0821603 hours remaining, 212.378906 MB of memory in use. ENERGY: 9886000 659.8620 1911.5339 1849.9762 113.7600 -213092.3432 18112.6054 0.0000 0.0000 34364.2832 -156080.3225 297.4942 -190444.6057 -155984.4767 298.1554 -165.1910 -134.3896 562895.8794 -1.1512 -1.1992 PRESSURE: 9887000 -109.371 -144.086 -22.3893 -144.086 411.504 19.7022 -22.3897 19.7024 138.855 GPRESSURE: 9887000 -50.54 -155.118 67.9831 -98.2833 433.051 -43.6 -100.452 37.0146 168.126 PRESSAVG: 9887000 -7.72338 -18.5011 8.14867 -18.5011 36.4375 3.17795 8.14868 3.17794 -9.36713 GPRESSAVG: 9887000 -7.90101 -18.4688 8.89678 -18.1193 36.2751 3.19266 8.01355 3.11783 -9.14405 TIMING: 9887000 CPU: 25992.8, 0.00258959/step Wall: 25992.8, 0.00258959/step, 0.0812843 hours remaining, 212.378906 MB of memory in use. ENERGY: 9887000 599.9929 1927.6210 1837.5396 112.8719 -213292.3669 18299.7914 0.0000 0.0000 34586.5317 -155928.0184 299.4183 -190514.5500 -155832.5706 298.4748 146.9956 183.5458 561033.6702 6.4490 6.4100 PRESSURE: 9888000 44.0617 -93.1629 49.6798 -93.1615 -29.5722 61.2052 49.6795 61.2038 -24.1911 GPRESSURE: 9888000 121.93 -220.429 -2.98041 -26.8049 -56.9384 60.1532 45.4546 128.677 26.2257 PRESSAVG: 9888000 -18.1924 31.1231 14.7059 31.1231 -6.34983 29.2545 14.7059 29.2545 31.6974 GPRESSAVG: 9888000 -18.377 31.2273 14.1928 30.9472 -6.42034 28.8457 14.7282 29.4848 31.9487 TIMING: 9888000 CPU: 25995.4, 0.00259639/step Wall: 25995.4, 0.00259639/step, 0.0807767 hours remaining, 212.378906 MB of memory in use. ENERGY: 9888000 627.5931 1902.7143 1826.0906 122.9243 -212874.5535 18154.6027 0.0000 0.0000 34350.1751 -155890.4532 297.3721 -190240.6284 -155794.7017 299.1391 -3.2339 30.4056 561412.8735 2.3850 2.3838 LDB: ============= START OF LOAD BALANCING ============== 25999.5 LDB: ============== END OF LOAD BALANCING =============== 25999.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25999.5 LDB: ============= START OF LOAD BALANCING ============== 25999.8 LDB: Largest compute 5797 load 0.023118 is 19.2% of average load 0.120372 LDB: Average compute 0.001361 is 1.1% of average load 0.120372 LDB: TIME 25999.8 LOAD: AVG 0.120372 MAX 0.169394 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 25999.8 LOAD: AVG 0.120372 MAX 0.169394 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: TIME 25999.8 LOAD: AVG 0.120372 MAX 0.169394 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25999.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25999.8 PRESSURE: 9889000 -61.3395 12.8362 80.218 12.838 -73.2324 50.8817 80.2178 50.8825 105.092 GPRESSURE: 9889000 -11.4674 15.8836 123.192 -32.5857 -9.25907 10.1961 2.49376 9.52573 81.0737 PRESSAVG: 9889000 4.14005 -12.3277 11.0762 -12.3276 18.6907 23.7667 11.0762 23.7667 -10.7907 GPRESSAVG: 9889000 4.56907 -12.6207 11.2175 -12.5038 18.7074 23.6162 11.1289 23.5936 -11.0454 TIMING: 9889000 CPU: 25998, 0.00260808/step Wall: 25998, 0.00260808/step, 0.080416 hours remaining, 212.097656 MB of memory in use. ENERGY: 9889000 639.0514 1942.6456 1834.8994 113.0927 -213025.7156 18155.6917 0.0000 0.0000 34393.6097 -155946.7252 297.7481 -190340.3349 -155857.0930 299.0840 -9.8266 20.1157 561729.7984 4.0133 4.0770 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9890000 WRITING COORDINATES TO RESTART FILE AT STEP 9890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9890000 -82.8682 112.655 64.3571 112.654 -33.2927 27.2351 64.3556 27.2346 -145.778 GPRESSURE: 9890000 -70.8774 117.207 65.0085 145.854 17.206 -5.85821 119.255 145.553 -111.615 PRESSAVG: 9890000 -10.7148 3.49134 13.5616 3.49131 -4.81786 -3.54063 13.5615 -3.54063 -4.70654 GPRESSAVG: 9890000 -10.9134 3.93871 13.9952 2.98139 -4.70936 -3.24767 13.3896 -3.56318 -4.38752 TIMING: 9890000 CPU: 26000.7, 0.00275993/step Wall: 26000.7, 0.00275993/step, 0.0843313 hours remaining, 212.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9890000 603.5776 1885.3429 1829.7785 96.7216 -212647.0837 18084.2408 0.0000 0.0000 34642.0343 -155505.3880 299.8988 -190147.4223 -155411.9406 299.6599 -87.3128 -55.0955 562266.0217 -6.7464 -6.6701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9890000 PRESSURE: 9891000 -59.4279 -25.6006 76.6518 -25.5985 -117.529 -163.098 76.6517 -163.099 -226.912 GPRESSURE: 9891000 -34.1129 -7.81053 66.7787 -84.3747 -57.3994 -117.654 137.83 -212.166 -203.575 PRESSAVG: 9891000 -19.6457 14.2644 -12.9473 14.2644 4.03229 2.03366 -12.9473 2.0336 23.0011 GPRESSAVG: 9891000 -19.7232 14.1157 -13.6757 14.8586 4.29723 2.16988 -12.441 1.87284 22.8865 TIMING: 9891000 CPU: 26003.3, 0.00259293/step Wall: 26003.3, 0.00259293/step, 0.078508 hours remaining, 212.292969 MB of memory in use. ENERGY: 9891000 647.7954 1854.4418 1847.6648 126.5077 -212669.0964 17919.1836 0.0000 0.0000 34714.2363 -155559.2667 300.5238 -190273.5031 -155470.4068 300.3406 -134.6228 -98.3623 560896.3358 2.4626 2.4868 PRESSURE: 9892000 -26.9134 100.774 101.31 100.775 -117.834 -8.64119 101.31 -8.64039 -146.988 GPRESSURE: 9892000 41.734 148.312 76.7369 20.0704 -76.5889 3.13803 107.92 -58.5192 -158.362 PRESSAVG: 9892000 16.1002 -9.03383 5.49058 -9.03379 19.7997 10.0128 5.49058 10.0128 -14.5162 GPRESSAVG: 9892000 16.2674 -9.26278 5.76843 -9.36921 19.611 9.87947 5.38142 10.0727 -14.1905 TIMING: 9892000 CPU: 26005.9, 0.00258942/step Wall: 26005.9, 0.00258942/step, 0.0776826 hours remaining, 212.292969 MB of memory in use. ENERGY: 9892000 639.4211 1891.0565 1837.9987 113.0807 -212836.9078 17854.9003 0.0000 0.0000 34813.7735 -155686.6771 301.3855 -190500.4505 -155589.2821 298.9701 -97.2450 -64.4055 560560.0383 7.1279 7.2293 LDB: ============= START OF LOAD BALANCING ============== 26010.1 LDB: ============== END OF LOAD BALANCING =============== 26010.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26010.1 LDB: ============= START OF LOAD BALANCING ============== 26010.3 LDB: Largest compute 5798 load 0.022955 is 19.1% of average load 0.120407 LDB: Average compute 0.001360 is 1.1% of average load 0.120407 LDB: TIME 26010.3 LOAD: AVG 0.120407 MAX 0.167624 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.855 MB LDB: TIME 26010.3 LOAD: AVG 0.120407 MAX 0.167624 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: TIME 26010.3 LOAD: AVG 0.120407 MAX 0.167624 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26010.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26010.3 PRESSURE: 9893000 -222.042 -51.0109 -36.9491 -51.0113 -150.676 -69.7154 -36.9489 -69.7157 -169.163 GPRESSURE: 9893000 -195.693 -34.2257 23.7249 -81.5424 -102.059 41.8081 66.3416 -76.4389 -132.042 PRESSAVG: 9893000 -12.9536 14.2958 8.28691 14.2958 18.4314 -23.0615 8.28689 -23.0615 -3.77611 GPRESSAVG: 9893000 -13.0948 14.1284 8.60114 14.5171 18.5972 -23.5175 8.02082 -22.8294 -3.70374 TIMING: 9893000 CPU: 26008.5, 0.00261089/step Wall: 26008.5, 0.00261089/step, 0.0776015 hours remaining, 211.328125 MB of memory in use. ENERGY: 9893000 660.2128 1892.2550 1814.9178 103.3338 -212899.7198 18119.9521 0.0000 0.0000 34488.0691 -155820.9791 298.5659 -190309.0482 -155723.7815 299.3933 -180.6272 -143.2645 562325.2980 0.5672 0.5996 PRESSURE: 9894000 -158.767 -6.15147 43.9226 -6.15107 -144.666 -22.6396 43.9228 -22.6403 15.2068 GPRESSURE: 9894000 -75.863 9.55263 -7.05106 -96.0672 -135.72 -79.4821 110.306 39.8057 23.6964 PRESSAVG: 9894000 14.5361 23.7817 -14.3286 23.7817 18.054 -27.7292 -14.3286 -27.7292 -33.6726 GPRESSAVG: 9894000 14.8778 24.2641 -14.3285 23.344 17.86 -27.0939 -14.444 -27.7627 -33.8197 TIMING: 9894000 CPU: 26011.1, 0.00259214/step Wall: 26011.1, 0.00259214/step, 0.076324 hours remaining, 211.328125 MB of memory in use. ENERGY: 9894000 662.5447 1880.2607 1803.2312 100.1857 -212869.2729 18044.6533 0.0000 0.0000 34369.0735 -156009.3238 297.5357 -190378.3973 -155912.1659 299.1293 -96.0756 -62.6290 562769.7870 -0.3608 -0.3606 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9895000 WRITING COORDINATES TO RESTART FILE AT STEP 9895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9895000 -281.241 51.352 117.986 51.352 -112.017 -1.97364 117.985 -1.97455 -467.878 GPRESSURE: 9895000 -195.231 22.5343 93.6541 120.605 -135.059 41.8838 55.4994 -2.53874 -431.768 PRESSAVG: 9895000 21.2131 -16.3151 -5.83106 -16.315 -36.3563 -7.58623 -5.83109 -7.58616 14.043 GPRESSAVG: 9895000 21.1306 -16.6894 -6.10431 -16.2636 -36.3167 -7.64445 -5.42828 -7.80608 14.2007 TIMING: 9895000 CPU: 26013.8, 0.0026723/step Wall: 26013.8, 0.0026723/step, 0.0779421 hours remaining, 211.531250 MB of memory in use. ENERGY: 9895000 666.4192 1880.6296 1848.1274 103.3013 -213065.1460 17924.7043 0.0000 0.0000 34607.5481 -156034.4162 299.6002 -190641.9643 -155941.3385 298.7704 -287.0450 -254.0193 562230.4491 -0.3667 -0.3285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9895000 PRESSURE: 9896000 291.264 -106.441 144.02 -106.439 219.474 -57.0603 144.018 -57.0609 -21.4319 GPRESSURE: 9896000 289.847 -106.848 186.802 -118.221 269.311 -68.8914 67.6583 -92.4518 36.9725 PRESSAVG: 9896000 -16.0962 -36.7319 -11.3167 -36.7319 28.8524 10.9893 -11.3167 10.9892 -2.02596 GPRESSAVG: 9896000 -16.0003 -36.7564 -11.1054 -36.7136 29.0338 10.9185 -11.6535 11.2795 -2.18451 TIMING: 9896000 CPU: 26016.4, 0.00259361/step Wall: 26016.4, 0.00259361/step, 0.0749265 hours remaining, 211.531250 MB of memory in use. ENERGY: 9896000 626.0198 1937.1005 1834.5241 107.6209 -213782.6391 18579.0650 0.0000 0.0000 34670.9054 -156027.4033 300.1487 -190698.3088 -155932.8597 298.6901 163.1020 198.7103 560254.1867 3.5768 3.6163 LDB: ============= START OF LOAD BALANCING ============== 26020.5 LDB: ============== END OF LOAD BALANCING =============== 26020.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26020.5 LDB: ============= START OF LOAD BALANCING ============== 26020.8 LDB: Largest compute 5808 load 0.023258 is 19.3% of average load 0.120322 LDB: Average compute 0.001353 is 1.1% of average load 0.120322 LDB: TIME 26020.8 LOAD: AVG 0.120322 MAX 0.168924 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.234 MB LDB: TIME 26020.8 LOAD: AVG 0.120322 MAX 0.168924 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.234 MB LDB: TIME 26020.8 LOAD: AVG 0.120322 MAX 0.168924 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26020.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26020.8 PRESSURE: 9897000 152.702 -57.8862 -84.669 -57.8861 -66.6207 -76.6674 -84.6702 -76.6671 -23.5107 GPRESSURE: 9897000 212.388 -4.71785 -9.04254 -66.2107 -39.2888 -164.736 -59.5785 -97.4498 -7.79936 PRESSAVG: 9897000 10.6405 15.6624 -10.0417 15.6624 -39.6298 -7.67296 -10.0418 -7.67289 28.0989 GPRESSAVG: 9897000 10.4599 15.6151 -10.3739 15.7564 -39.4573 -7.74577 -9.80565 -8.01938 28.178 TIMING: 9897000 CPU: 26019, 0.00260274/step Wall: 26019, 0.00260274/step, 0.0744672 hours remaining, 212.046875 MB of memory in use. ENERGY: 9897000 628.5166 1895.8461 1850.9470 113.9576 -213426.4322 18308.2688 0.0000 0.0000 34630.1485 -155998.7476 299.7959 -190628.8960 -155907.7185 298.5447 20.8569 55.0999 561488.9379 -0.2968 -0.2731 PRESSURE: 9898000 -155.18 -23.0074 -78.4648 -23.0075 5.36858 20.3591 -78.4651 20.3575 -250.491 GPRESSURE: 9898000 -133.043 -38.0118 -8.96292 7.8648 90.3093 -7.00682 -85.0836 111.638 -254.422 PRESSAVG: 9898000 -0.559157 1.16672 12.8932 1.16666 -20.8723 27.9656 12.8933 27.9656 27.2717 GPRESSAVG: 9898000 -0.540066 0.952262 13.0871 1.37278 -20.8951 28.0196 12.3597 27.9795 27.3512 TIMING: 9898000 CPU: 26021.6, 0.00259648/step Wall: 26021.6, 0.00259648/step, 0.0735668 hours remaining, 212.250000 MB of memory in use. ENERGY: 9898000 628.7756 1868.4362 1820.5144 108.0055 -212868.7279 18074.0987 0.0000 0.0000 34581.8941 -155787.0035 299.3781 -190368.8975 -155689.0747 299.3163 -133.4342 -99.0519 563065.3867 1.9467 1.9720 PRESSURE: 9899000 157.765 -63.9387 -10.0518 -63.9393 -113.032 45.4538 -10.0501 45.4538 -57.4874 GPRESSURE: 9899000 187.18 -93.4815 9.40355 -0.778356 -70.7125 71.3206 -101.435 64.3466 -41.8701 PRESSAVG: 9899000 24.6464 12.0287 -1.5807 12.0287 19.539 -18.3518 -1.58069 -18.3517 -31.327 GPRESSAVG: 9899000 24.7513 12.2348 -1.2987 11.7361 19.4643 -18.1543 -1.56961 -18.2489 -31.5806 TIMING: 9899000 CPU: 26024.2, 0.00259036/step Wall: 26024.2, 0.00259036/step, 0.072674 hours remaining, 212.250000 MB of memory in use. ENERGY: 9899000 645.1206 1924.1912 1837.4576 103.3793 -213390.2016 18352.6607 0.0000 0.0000 34433.4521 -156093.9400 298.0930 -190527.3921 -155994.6438 298.4138 -4.2517 24.8657 562322.7956 4.2861 4.2117 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9900000 WRITING COORDINATES TO RESTART FILE AT STEP 9900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9900000 175.55 115.912 -182.743 115.91 158.58 23.761 -182.742 23.7602 211.257 GPRESSURE: 9900000 209.753 122.277 -203.07 123.613 217.136 -88.5451 -136.339 95.8181 208.211 PRESSAVG: 9900000 30.5947 27.5106 -16.4518 27.5106 -23.1734 3.08944 -16.4518 3.08943 -18.9679 GPRESSAVG: 9900000 30.5095 27.8375 -16.4018 27.3378 -23.1994 2.77253 -16.3137 3.23053 -18.966 TIMING: 9900000 CPU: 26026.8, 0.00260863/step Wall: 26026.8, 0.00260863/step, 0.0724619 hours remaining, 212.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9900000 660.2857 1907.0847 1807.7415 110.2312 -213387.9976 18513.0212 0.0000 0.0000 34517.5227 -155872.1106 298.8208 -190389.6333 -155783.5741 298.0207 181.7954 211.7000 560020.0150 -3.8489 -3.8853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900000 WRITING VELOCITIES TO RESTART FILE AT STEP 9900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26030.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 26030.9 LDB: =============== DONE WITH MIGRATION ================ 26030.9 LDB: ============= START OF LOAD BALANCING ============== 26031.2 LDB: Largest compute 5797 load 0.022884 is 19.0% of average load 0.120341 LDB: Average compute 0.001352 is 1.1% of average load 0.120341 LDB: TIME 26031.2 LOAD: AVG 0.120341 MAX 0.168426 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.309 MB LDB: TIME 26031.2 LOAD: AVG 0.120341 MAX 0.168426 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.309 MB LDB: TIME 26031.2 LOAD: AVG 0.120341 MAX 0.168426 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.309 MB LDB: ============== END OF LOAD BALANCING =============== 26031.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26031.2 PRESSURE: 9901000 -103.535 -95.3107 43.7134 -95.3104 -34.5525 -193.148 43.7134 -193.147 98.5281 GPRESSURE: 9901000 -67.5231 15.7923 35.968 -95.4887 2.9488 -121.239 69.4775 -229.958 126.457 PRESSAVG: 9901000 -4.59406 -14.0797 5.00835 -14.0797 -1.47346 -35.2872 5.00838 -35.2871 1.05463 GPRESSAVG: 9901000 -4.4503 -14.5204 5.13882 -13.5447 -1.28442 -35.6977 4.51174 -35.5268 0.617797 TIMING: 9901000 CPU: 26029.4, 0.00262063/step Wall: 26029.4, 0.00262063/step, 0.0720674 hours remaining, 211.335938 MB of memory in use. ENERGY: 9901000 620.2722 1915.2750 1830.8797 115.4084 -212844.7440 18154.2897 0.0000 0.0000 34301.5146 -155907.1045 296.9508 -190208.6191 -155811.2327 299.2080 -13.1863 20.6276 562044.9100 -1.6710 -1.7056 PRESSURE: 9902000 -114.056 -197.016 -58.7212 -197.016 -72.2575 51.3415 -58.7202 51.34 55.5851 GPRESSURE: 9902000 -91.0715 -147.814 -85.7396 -233.003 -15.0763 60.2432 -20.2533 31.0273 77.4027 PRESSAVG: 9902000 -12.4855 -21.5559 19.2795 -21.5559 5.79291 -4.04684 19.2795 -4.04689 16.7408 GPRESSAVG: 9902000 -13.1639 -21.0811 18.9516 -21.9705 5.98457 -3.53487 19.6318 -4.39441 17.1085 TIMING: 9902000 CPU: 26032, 0.00259423/step Wall: 26032, 0.00259423/step, 0.0706208 hours remaining, 211.535156 MB of memory in use. ENERGY: 9902000 655.9109 1883.9129 1818.1559 109.8102 -212957.2517 18172.9374 0.0000 0.0000 34521.3047 -155795.2197 298.8536 -190316.5243 -155699.1381 298.9767 -43.5761 -9.5817 563921.6200 3.3494 3.3097 PRESSURE: 9903000 23.0468 125.894 -141.353 125.895 5.48282 53.6292 -141.353 53.6305 137.299 GPRESSURE: 9903000 91.3871 58.7911 -110.407 196.718 22.8143 21.8202 -156.113 63.7944 146.197 PRESSAVG: 9903000 -11.1079 9.74423 -16.5249 9.74418 15.2507 30.5308 -16.5249 30.5308 -9.28688 GPRESSAVG: 9903000 -10.4616 9.40063 -16.7219 10.284 15.0262 30.2346 -16.5142 30.6773 -9.57957 TIMING: 9903000 CPU: 26034.6, 0.00259534/step Wall: 26034.6, 0.00259534/step, 0.0699299 hours remaining, 211.738281 MB of memory in use. ENERGY: 9903000 604.2254 1983.3558 1834.8064 103.6884 -213164.5504 18251.9460 0.0000 0.0000 34653.5705 -155732.9580 299.9986 -190386.5285 -155643.4991 299.0923 55.2764 86.7995 562895.0988 -1.7147 -1.6717 PRESSURE: 9904000 -91.4769 -67.1097 -100.736 -67.1096 140.91 70.5585 -100.737 70.5582 -207.175 GPRESSURE: 9904000 -20.4275 -54.1268 -70.3022 -44.0362 132.637 76.0394 -136.673 61.9349 -170.024 PRESSAVG: 9904000 22.2178 1.35013 -27.9575 1.35014 6.47196 -8.56002 -27.9575 -8.56004 -35.0475 GPRESSAVG: 9904000 22.0883 1.38936 -27.2594 1.12601 6.78238 -9.04229 -28.2941 -8.25593 -35.0492 TIMING: 9904000 CPU: 26037.2, 0.0025984/step Wall: 26037.2, 0.0025984/step, 0.0692907 hours remaining, 211.738281 MB of memory in use. ENERGY: 9904000 667.4725 1910.0797 1841.8449 120.7315 -213292.6883 18160.9610 0.0000 0.0000 34849.8087 -155741.7901 301.6975 -190591.5988 -155646.3125 299.6296 -52.5807 -19.2714 561038.3481 -2.1193 -2.0595 LDB: ============= START OF LOAD BALANCING ============== 26041.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 26041.3 LDB: =============== DONE WITH MIGRATION ================ 26041.3 LDB: ============= START OF LOAD BALANCING ============== 26041.6 LDB: Largest compute 5797 load 0.023734 is 19.7% of average load 0.120381 LDB: Average compute 0.001353 is 1.1% of average load 0.120381 LDB: TIME 26041.6 LOAD: AVG 0.120381 MAX 0.169297 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 26041.6 LOAD: AVG 0.120381 MAX 0.169297 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.102 MB LDB: TIME 26041.6 LOAD: AVG 0.120381 MAX 0.169297 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.102 MB LDB: ============== END OF LOAD BALANCING =============== 26041.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26041.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9905000 WRITING COORDINATES TO RESTART FILE AT STEP 9905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9905000 345.253 -23.3783 -65.567 -23.3783 154.88 52.8818 -65.5684 52.8827 51.2024 GPRESSURE: 9905000 333.072 20.2285 -20.9631 -78.9593 211.357 86.8152 -85.8187 56.9321 105.631 PRESSAVG: 9905000 15.3793 5.85439 -2.2856 5.85438 -18.2176 19.5803 -2.28558 19.5804 19.9728 GPRESSAVG: 9905000 15.4714 6.0264 -2.80347 5.73792 -18.2021 19.8825 -2.26783 19.6652 19.8755 TIMING: 9905000 CPU: 26039.9, 0.00268303/step Wall: 26039.9, 0.00268303/step, 0.0708021 hours remaining, 212.882812 MB of memory in use. ENERGY: 9905000 619.7796 1880.0621 1859.1215 100.7326 -213234.1333 18455.0913 0.0000 0.0000 34548.2474 -155771.0988 299.0868 -190319.3462 -155675.0216 299.8384 183.7787 216.6865 562336.3142 5.7115 5.7149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9905000 PRESSURE: 9906000 -100.635 3.88318 61.5695 3.88471 -277.077 -72.4066 61.569 -72.4055 55.9224 GPRESSURE: 9906000 -92.9737 -30.9089 121.517 1.65796 -250.918 -56.8724 11.0034 -97.0545 127.655 PRESSAVG: 9906000 -1.89867 17.7605 -19.9988 17.7605 -2.31203 28.5862 -19.9988 28.5862 3.70299 GPRESSAVG: 9906000 -1.83346 17.8605 -20.0279 18.0489 -2.35242 28.8084 -19.9395 28.3067 3.77755 TIMING: 9906000 CPU: 26042.5, 0.00258918/step Wall: 26042.5, 0.00258918/step, 0.0676065 hours remaining, 212.882812 MB of memory in use. ENERGY: 9906000 679.3876 1895.2836 1834.2535 109.9627 -213647.1169 18312.6110 0.0000 0.0000 34711.2147 -156104.4037 300.4977 -190815.6185 -156010.8438 299.0622 -107.2633 -72.0791 560721.4887 -0.1692 -0.1361 PRESSURE: 9907000 63.9909 -186.637 -159.616 -186.637 -114.886 18.505 -159.616 18.5054 -40.5073 GPRESSURE: 9907000 107.767 -236.003 -174.245 -152.095 -67.269 -17.4726 -193.197 85.4266 -33.0953 PRESSAVG: 9907000 30.7896 -21.4852 -30.8154 -21.4852 -0.209922 24.9753 -30.8154 24.9753 -5.70158 GPRESSAVG: 9907000 30.8466 -21.4967 -30.6928 -21.8036 0.00438329 25.0239 -31.033 25.2179 -5.64254 TIMING: 9907000 CPU: 26045.1, 0.00258484/step Wall: 26045.1, 0.00258484/step, 0.066775 hours remaining, 212.882812 MB of memory in use. ENERGY: 9907000 638.9547 1871.8672 1820.7877 103.1859 -213536.4657 18242.2833 0.0000 0.0000 34661.1787 -156198.2082 300.0645 -190859.3870 -156093.6248 298.2930 -30.4675 2.4677 562094.9638 8.2927 8.4028 PRESSURE: 9908000 -222.087 196.06 48.8326 196.059 -245.287 -116.21 48.8334 -116.212 272.588 GPRESSURE: 9908000 -206.122 263.392 97.0383 165.345 -151.57 -103.301 22.5496 -138.052 273.452 PRESSAVG: 9908000 -3.10451 13.2375 9.35866 13.2375 8.39181 -9.54205 9.35866 -9.54199 -20.8309 GPRESSAVG: 9908000 -3.19267 13.0656 9.49187 13.31 8.44776 -9.57363 9.78566 -9.75003 -20.6811 TIMING: 9908000 CPU: 26047.6, 0.00258427/step Wall: 26047.6, 0.00258427/step, 0.0660425 hours remaining, 212.882812 MB of memory in use. ENERGY: 9908000 668.4958 1902.6301 1816.2374 106.0781 -213065.3078 18236.8508 0.0000 0.0000 34623.0897 -155711.9258 299.7347 -190335.0156 -155620.7901 298.3534 -64.9287 -28.0798 563395.2513 -5.1812 -5.1420 LDB: ============= START OF LOAD BALANCING ============== 26051.8 LDB: ============== END OF LOAD BALANCING =============== 26051.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26051.8 LDB: ============= START OF LOAD BALANCING ============== 26052 LDB: Largest compute 5797 load 0.024297 is 20.2% of average load 0.120290 LDB: Average compute 0.001353 is 1.1% of average load 0.120290 LDB: TIME 26052 LOAD: AVG 0.12029 MAX 0.167461 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.594 MB LDB: TIME 26052 LOAD: AVG 0.12029 MAX 0.167461 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: TIME 26052 LOAD: AVG 0.12029 MAX 0.167461 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26052 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26052 PRESSURE: 9909000 -288.337 22.483 138.707 22.4825 46.2419 -8.53869 138.705 -8.53828 -351.196 GPRESSURE: 9909000 -207.121 62.0033 13.46 -2.88948 4.19179 51.4053 141.258 23.6335 -288.393 PRESSAVG: 9909000 45.0236 2.29208 -12.7514 2.29208 -36.873 -13.1366 -12.7514 -13.1366 -2.61914 GPRESSAVG: 9909000 44.8509 1.90005 -13.5109 2.58868 -36.7247 -13.3439 -13.1554 -12.4606 -2.58582 TIMING: 9909000 CPU: 26050.2, 0.0026075/step Wall: 26050.2, 0.0026075/step, 0.0659118 hours remaining, 211.988281 MB of memory in use. ENERGY: 9909000 630.3153 1912.0548 1835.7815 105.7747 -212641.0697 17789.8494 0.0000 0.0000 34281.4724 -156085.8217 296.7773 -190367.2941 -155994.7768 298.9721 -197.7637 -163.7740 560169.3882 1.8438 1.8468 PRESSURE: 9910000 40.1189 -11.3092 53.3143 -11.3084 -107.482 -57.8317 53.3135 -57.8321 -181.269 GPRESSURE: 9910000 54.9375 108.67 134.216 -32.1686 -46.9428 -93.3505 -0.660046 -37.8667 -163.922 PRESSAVG: 9910000 -12.4061 -4.92806 -6.08448 -4.92808 -15.0899 -12.3046 -6.08448 -12.3046 34.971 GPRESSAVG: 9910000 -12.2242 -5.18615 -5.49393 -5.16681 -15.3111 -11.9956 -6.12111 -13.0557 34.9926 TIMING: 9910000 CPU: 26052.8, 0.00258604/step Wall: 26052.8, 0.00258604/step, 0.0646511 hours remaining, 212.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9910000 659.7085 1884.9446 1826.3996 99.5089 -213373.5760 18293.9077 0.0000 0.0000 34465.6312 -156143.4755 298.3716 -190609.1066 -156052.0253 298.9031 -82.8775 -51.9757 561958.2159 2.4917 2.4858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9910000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9910000 WRITING COORDINATES TO RESTART FILE AT STEP 9910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9911000 1.49309 -62.7747 48.1465 -62.7747 -226.994 32.3701 48.1468 32.369 -108.017 GPRESSURE: 9911000 -6.25024 40.566 -15.6591 -107.127 -154.183 42.5882 73.8546 52.3303 -72.2451 PRESSAVG: 9911000 2.12698 -8.58171 -40.1981 -8.58168 -5.75622 4.10937 -40.198 4.10935 2.46828 GPRESSAVG: 9911000 2.35611 -8.25197 -40.7973 -8.51332 -5.56263 3.63604 -39.9584 4.89579 2.46341 TIMING: 9911000 CPU: 26055.6, 0.00280157/step Wall: 26055.6, 0.00280157/step, 0.0692611 hours remaining, 212.191406 MB of memory in use. ENERGY: 9911000 632.9231 1940.5109 1862.6502 103.1277 -213064.4668 18260.4737 0.0000 0.0000 34422.2134 -155842.5678 297.9957 -190264.7813 -155745.3267 298.5506 -111.1726 -77.5594 562352.4328 -0.3870 -0.2477 PRESSURE: 9912000 -217.136 -114.994 66.7652 -114.993 -6.3354 29.7161 66.7665 29.7169 -87.7498 GPRESSURE: 9912000 -149.133 -202.16 116.588 -17.6744 -10.4388 -92.3019 59.3818 102.846 -61.3739 PRESSAVG: 9912000 -13.6553 16.4015 16.4507 16.4015 21.126 -3.10974 16.4507 -3.10978 7.14172 GPRESSAVG: 9912000 -13.5149 16.1713 16.4717 16.737 21.0125 -2.93571 16.149 -3.39619 7.06779 TIMING: 9912000 CPU: 26058.2, 0.00259073/step Wall: 26058.2, 0.00259073/step, 0.0633291 hours remaining, 212.191406 MB of memory in use. ENERGY: 9912000 612.9317 1877.4667 1862.3450 111.6657 -213012.2878 18102.9329 0.0000 0.0000 34297.1440 -156147.8018 296.9130 -190444.9458 -156055.9734 298.4185 -103.7404 -73.6487 562437.7654 4.8708 4.8551 LDB: ============= START OF LOAD BALANCING ============== 26062.4 LDB: ============== END OF LOAD BALANCING =============== 26062.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26062.4 LDB: ============= START OF LOAD BALANCING ============== 26062.6 LDB: Largest compute 5797 load 0.023039 is 19.1% of average load 0.120392 LDB: Average compute 0.001351 is 1.1% of average load 0.120392 LDB: TIME 26062.6 LOAD: AVG 0.120392 MAX 0.168707 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 26062.6 LOAD: AVG 0.120392 MAX 0.168707 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 26062.6 LOAD: AVG 0.120392 MAX 0.168707 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: ============== END OF LOAD BALANCING =============== 26062.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26062.6 PRESSURE: 9913000 320.978 -22.6422 -83.8379 -22.643 -16.5721 -2.51017 -83.8378 -2.50904 163.534 GPRESSURE: 9913000 402.623 -54.2011 -107.187 -6.85869 2.58215 -13.8698 -43.1651 -56.2291 166.682 PRESSAVG: 9913000 -26.7066 -21.5064 -8.85554 -21.5064 14.2303 -11.2222 -8.85554 -11.2222 1.11588 GPRESSAVG: 9913000 -26.7657 -21.2223 -8.43695 -22.312 14.0423 -11.2593 -8.79388 -11.2189 1.08504 TIMING: 9913000 CPU: 26060.8, 0.00260708/step Wall: 26060.8, 0.00260708/step, 0.0630045 hours remaining, 211.914062 MB of memory in use. ENERGY: 9913000 651.8710 1915.1971 1817.2237 98.6813 -213708.6235 18542.9467 0.0000 0.0000 34456.4147 -156226.2891 298.2918 -190682.7038 -156128.7600 298.4148 155.9800 190.6292 560897.9050 -3.7868 -3.8795 PRESSURE: 9914000 -184.329 43.756 112.798 43.7559 -272.626 -79.8175 112.799 -79.8175 -244.551 GPRESSURE: 9914000 -182.009 41.6616 72.4286 53.5947 -218.881 -21.4266 129.325 -134.986 -200.984 PRESSAVG: 9914000 -15.6534 -18.4744 36.299 -18.4744 -32.4278 1.43384 36.299 1.43385 51.0019 GPRESSAVG: 9914000 -15.5602 -18.5491 35.7084 -17.8648 -32.3139 1.39785 36.4547 1.33341 50.7558 TIMING: 9914000 CPU: 26063.4, 0.00258836/step Wall: 26063.4, 0.00258836/step, 0.0618332 hours remaining, 212.113281 MB of memory in use. ENERGY: 9914000 658.0862 1873.7749 1825.8886 115.4488 -212767.0562 17902.9564 0.0000 0.0000 34521.8181 -155869.0831 298.8580 -190390.9013 -155769.4408 298.2940 -233.8353 -200.6246 563313.4012 0.9736 0.9606 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9915000 WRITING COORDINATES TO RESTART FILE AT STEP 9915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9915000 -1.69904 -17.8075 -51.9715 -17.8074 -330.286 38.3378 -51.9713 38.3374 195.771 GPRESSURE: 9915000 94.5962 45.2491 -99.0292 -94.0076 -309.609 -51.6189 28.4308 33.6155 170.869 PRESSAVG: 9915000 16.2804 17.1364 -13.1781 17.1364 -16.822 5.4945 -13.1781 5.49444 15.8746 GPRESSAVG: 9915000 16.2808 17.4632 -13.4049 16.9757 -16.958 5.52879 -12.986 5.629 15.9086 TIMING: 9915000 CPU: 26066, 0.00260578/step Wall: 26066, 0.00260578/step, 0.0615253 hours remaining, 212.113281 MB of memory in use. ENERGY: 9915000 647.9377 1872.2704 1827.9698 102.0969 -212976.1077 18134.7877 0.0000 0.0000 34716.3501 -155674.6949 300.5421 -190391.0450 -155580.7749 299.7287 -45.4047 -14.7145 561826.9349 5.1110 5.0771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9915000 PRESSURE: 9916000 -133.321 -200.85 93.1685 -200.849 136.693 -221.988 93.1688 -221.988 44.6393 GPRESSURE: 9916000 -117.532 -159.798 124.201 -166.913 189.705 -225.09 -63.8919 -273.146 88.8276 PRESSAVG: 9916000 20.6468 4.72985 7.6759 4.72979 -31.4924 -2.18475 7.67586 -2.18479 14.0072 GPRESSAVG: 9916000 20.6479 4.28082 7.95225 4.55085 -31.5312 -2.09627 7.40203 -2.596 14.0123 TIMING: 9916000 CPU: 26068.6, 0.00260365/step Wall: 26068.6, 0.00260365/step, 0.0607518 hours remaining, 212.113281 MB of memory in use. ENERGY: 9916000 664.9533 1870.6291 1829.7314 111.4946 -213070.2489 18284.8422 0.0000 0.0000 34619.7311 -155688.8672 299.7057 -190308.5983 -155585.7182 299.4384 16.0035 53.6669 561860.4346 1.0539 1.0430 LDB: ============= START OF LOAD BALANCING ============== 26072.8 LDB: ============== END OF LOAD BALANCING =============== 26072.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26072.8 LDB: ============= START OF LOAD BALANCING ============== 26073 LDB: Largest compute 5797 load 0.023588 is 19.6% of average load 0.120354 LDB: Average compute 0.001354 is 1.1% of average load 0.120354 LDB: TIME 26073 LOAD: AVG 0.120354 MAX 0.166829 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.789 MB LDB: TIME 26073 LOAD: AVG 0.120354 MAX 0.166829 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: TIME 26073 LOAD: AVG 0.120354 MAX 0.166829 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: ============== END OF LOAD BALANCING =============== 26073 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26073 PRESSURE: 9917000 -68.4115 -89.2366 -18.3318 -89.2357 65.1864 121.817 -18.3312 121.816 27.6624 GPRESSURE: 9917000 -9.43289 -143.729 -1.16772 -55.358 56.6958 130.769 -41.1607 132.286 82.1664 PRESSAVG: 9917000 16.8015 3.50999 -8.27574 3.51004 -7.8491 6.24879 -8.27574 6.24882 -32.7353 GPRESSAVG: 9917000 16.9311 3.54828 -8.14131 3.35388 -7.76741 6.11825 -8.10217 6.39184 -32.5436 TIMING: 9917000 CPU: 26071.2, 0.00261224/step Wall: 26071.2, 0.00261224/step, 0.0602266 hours remaining, 209.871094 MB of memory in use. ENERGY: 9917000 637.4544 1848.4860 1854.3090 117.4130 -212792.7926 18081.0478 0.0000 0.0000 34606.5562 -155647.5263 299.5916 -190254.0824 -155556.0764 299.9064 8.1458 43.1431 563146.8310 -7.9276 -7.7933 PRESSURE: 9918000 4.11352 -124.805 183.452 -124.806 -152.314 85.0132 183.452 85.0134 -329.576 GPRESSURE: 9918000 -1.3645 -190.094 191.076 -83.5099 -153.499 59.4361 177.181 134.634 -217.45 PRESSAVG: 9918000 6.65978 -4.17396 -10.5341 -4.17391 15.6533 -11.9229 -10.5341 -11.9229 -27.7321 GPRESSAVG: 9918000 6.37917 -4.31069 -10.7275 -3.90915 15.7693 -12.027 -10.7642 -11.5962 -27.6166 TIMING: 9918000 CPU: 26073.8, 0.00260026/step Wall: 26073.8, 0.00260026/step, 0.0592281 hours remaining, 209.980469 MB of memory in use. ENERGY: 9918000 613.2035 1884.6806 1848.2130 102.1978 -212667.4433 18002.6289 0.0000 0.0000 34682.6700 -155533.8496 300.2505 -190216.5196 -155437.8404 299.5223 -159.2588 -124.1045 563834.3409 -1.8064 -1.8227 PRESSURE: 9919000 236.229 -100.255 -129.708 -100.255 317.572 230.559 -129.708 230.559 60.9441 GPRESSURE: 9919000 334.017 -184.36 -136.017 33.9081 305.158 165.162 -98.3531 238.064 63.0722 PRESSAVG: 9919000 -40.6169 -3.96334 8.141 -3.96333 14.1845 18.8207 8.141 18.8208 14.951 GPRESSAVG: 9919000 -40.3185 -3.48754 7.79388 -4.03391 13.965 18.3797 8.4848 18.4853 14.8874 TIMING: 9919000 CPU: 26076.4, 0.002596/step Wall: 26076.4, 0.002596/step, 0.05841 hours remaining, 210.253906 MB of memory in use. ENERGY: 9919000 655.7034 1871.9165 1819.3288 115.7645 -212969.3898 18368.2975 0.0000 0.0000 34533.0125 -155605.3666 298.9549 -190138.3791 -155511.5882 299.3953 204.9147 234.0826 561008.7053 -3.8271 -3.8220 PRESSURE: 9920000 -71.2707 108.154 175.247 108.153 -105.595 -30.0216 175.248 -30.0219 3.96395 GPRESSURE: 9920000 1.44348 145.678 120.72 114.358 -82.5734 -63.8748 175.479 6.09231 -3.91965 PRESSAVG: 9920000 3.61805 -1.94007 8.35895 -1.94007 0.625925 25.6904 8.35895 25.6904 -19.1112 GPRESSAVG: 9920000 3.38479 -2.38977 8.43294 -1.88642 1.10177 25.8677 8.13181 25.5665 -19.3161 TIMING: 9920000 CPU: 26079, 0.00259265/step Wall: 26079, 0.00259265/step, 0.0576143 hours remaining, 210.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9920000 643.8550 1882.3789 1877.2811 110.4466 -212882.7414 18082.2983 0.0000 0.0000 34457.9079 -155828.5735 298.3048 -190286.4814 -155739.6079 298.9417 -57.6338 -28.3499 563191.5233 -4.9558 -4.9432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9920000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9920000 WRITING COORDINATES TO RESTART FILE AT STEP 9920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26083.2 LDB: ============== END OF LOAD BALANCING =============== 26083.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26083.2 LDB: ============= START OF LOAD BALANCING ============== 26083.5 LDB: Largest compute 5797 load 0.024014 is 19.9% of average load 0.120394 LDB: Average compute 0.001354 is 1.1% of average load 0.120394 LDB: TIME 26083.5 LOAD: AVG 0.120394 MAX 0.167539 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 26083.5 LOAD: AVG 0.120394 MAX 0.167539 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: TIME 26083.5 LOAD: AVG 0.120394 MAX 0.167539 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: ============== END OF LOAD BALANCING =============== 26083.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26083.5 PRESSURE: 9921000 -181.422 -33.3591 55.6906 -33.3608 -167.063 32.1456 55.6893 32.1448 -101.852 GPRESSURE: 9921000 -180.336 -23.8854 -2.13713 20.822 -134.178 -26.7581 4.85327 120.853 -42.6578 PRESSAVG: 9921000 -12.2125 38.569 -12.7817 38.569 14.2727 -15.9372 -12.7816 -15.9372 10.9783 GPRESSAVG: 9921000 -12.3425 38.6169 -12.53 38.9969 13.8969 -16.0696 -12.9252 -15.8646 11.0867 TIMING: 9921000 CPU: 26081.7, 0.00263113/step Wall: 26081.7, 0.00263113/step, 0.0577386 hours remaining, 210.562500 MB of memory in use. ENERGY: 9921000 675.8903 1880.6786 1853.2792 117.4315 -212980.1767 18042.4809 0.0000 0.0000 34441.1737 -155969.2425 298.1599 -190410.4163 -155877.0960 299.1640 -150.1123 -119.0574 562329.9408 4.3461 4.2137 PRESSURE: 9922000 124.92 56.249 35.6351 56.2487 -54.6575 -100.295 35.6349 -100.295 -46.365 GPRESSURE: 9922000 187.1 9.72441 23.4939 72.133 -32.0895 -87.2285 42.7559 -115.974 -13.2538 PRESSAVG: 9922000 2.3485 8.5864 -5.4033 8.5864 -8.13384 0.431324 -5.40324 0.431261 14.0247 GPRESSAVG: 9922000 2.52385 8.73547 -5.28901 8.14159 -7.96013 0.651061 -5.68405 0.563154 13.9885 TIMING: 9922000 CPU: 26084.3, 0.00259301/step Wall: 26084.3, 0.00259301/step, 0.0561819 hours remaining, 210.765625 MB of memory in use. ENERGY: 9922000 632.2021 1857.3740 1858.2708 93.5809 -213073.2965 18196.5739 0.0000 0.0000 34702.2326 -155733.0621 300.4199 -190435.2947 -155643.6027 299.0983 7.9658 47.2523 562671.8994 2.7464 2.8507 PRESSURE: 9923000 -186.09 -29.6682 137.505 -29.6679 -70.2125 39.9025 137.505 39.9033 -92.0192 GPRESSURE: 9923000 -87.5065 -48.6794 73.7441 49.8986 -56.4313 41.2883 108.052 25.5448 -106.055 PRESSAVG: 9923000 -11.1072 -10.0378 10.4766 -10.0378 12.6446 0.424335 10.4766 0.424287 16.0262 GPRESSAVG: 9923000 -10.914 -9.93998 9.81745 -10.4033 12.3714 0.467739 10.5885 0.463936 16.0243 TIMING: 9923000 CPU: 26086.9, 0.00259957/step Wall: 26086.9, 0.00259957/step, 0.0556019 hours remaining, 210.765625 MB of memory in use. ENERGY: 9923000 634.2295 1924.6379 1836.7127 107.4749 -212543.1907 18084.1544 0.0000 0.0000 34650.0929 -155305.8884 299.9685 -189955.9813 -155212.4604 300.0273 -116.1071 -83.3309 563527.8391 5.8545 5.8272 PRESSURE: 9924000 -176.79 122.607 -31.1736 122.607 -179.779 49.5597 -31.1738 49.5584 -53.8497 GPRESSURE: 9924000 -208.634 14.4046 26.4601 130.003 -97.965 -33.9124 -18.6554 31.0743 -1.93155 PRESSAVG: 9924000 3.94963 32.3838 -25.6368 32.3838 1.52522 -7.3792 -25.6368 -7.37918 5.58963 GPRESSAVG: 9924000 3.67273 31.8386 -25.0936 32.5197 1.89308 -7.73414 -25.2899 -7.38924 5.72449 TIMING: 9924000 CPU: 26089.4, 0.00259453/step Wall: 26089.4, 0.00259453/step, 0.0547734 hours remaining, 210.765625 MB of memory in use. ENERGY: 9924000 622.1344 1924.3227 1787.6057 101.0513 -212709.4895 18091.0203 0.0000 0.0000 34536.0890 -155647.2660 298.9816 -190183.3550 -155552.2219 299.5329 -136.8060 -102.8436 563220.4994 3.6882 3.7634 LDB: ============= START OF LOAD BALANCING ============== 26093.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 26093.6 LDB: =============== DONE WITH MIGRATION ================ 26093.6 LDB: ============= START OF LOAD BALANCING ============== 26093.8 LDB: Largest compute 5797 load 0.023020 is 19.1% of average load 0.120290 LDB: Average compute 0.001350 is 1.1% of average load 0.120290 LDB: TIME 26093.9 LOAD: AVG 0.12029 MAX 0.168098 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.562 MB LDB: TIME 26093.9 LOAD: AVG 0.12029 MAX 0.168098 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: TIME 26093.9 LOAD: AVG 0.12029 MAX 0.168098 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: ============== END OF LOAD BALANCING =============== 26093.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26093.9 PRESSURE: 9925000 -164.122 -123.322 -79.13 -123.321 -286.295 -12.91 -79.1305 -12.9129 -275.651 GPRESSURE: 9925000 -121.436 -117.226 -62.796 -22.7475 -262.965 -41.8424 -110.919 -22.8807 -239.526 PRESSAVG: 9925000 0.760832 3.32402 8.04395 3.32402 10.7898 17.0103 8.04397 17.0103 4.33158 GPRESSAVG: 9925000 1.01715 3.99909 7.5283 3.12456 11.1221 17.2223 7.45113 17.5323 4.01239 TIMING: 9925000 CPU: 26092.1, 0.00260746/step Wall: 26092.1, 0.00260746/step, 0.054322 hours remaining, 212.878906 MB of memory in use. ENERGY: 9925000 652.8174 1860.5576 1803.6481 107.9777 -212428.4794 17818.6299 0.0000 0.0000 34651.3914 -155533.4574 299.9798 -190184.8487 -155440.0155 299.3356 -242.0230 -207.9753 563175.5118 5.2941 5.3839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9925000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9925000 WRITING COORDINATES TO RESTART FILE AT STEP 9925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9926000 144.95 -131.898 -11.4382 -131.899 226.736 -186.67 -11.437 -186.671 69.5687 GPRESSURE: 9926000 180.031 -52.3653 -31.8382 -140.358 244.813 -157.905 21.7916 -123.59 122.845 PRESSAVG: 9926000 -23.3019 0.886426 -1.28016 0.886431 38.2682 0.781171 -1.28015 0.781163 -3.30205 GPRESSAVG: 9926000 -23.0858 0.724143 -0.797939 1.21788 38.1328 0.826141 -1.24078 0.422052 -3.19786 TIMING: 9926000 CPU: 26094.7, 0.0026783/step Wall: 26094.7, 0.0026783/step, 0.0550539 hours remaining, 213.351562 MB of memory in use. ENERGY: 9926000 680.7323 1905.1543 1832.6531 106.3676 -213146.1303 18285.4798 0.0000 0.0000 34414.4236 -155921.3196 297.9283 -190335.7432 -155830.6809 299.3487 147.0849 182.5630 560093.3719 3.8881 3.9497 PRESSURE: 9927000 -52.9313 -86.6811 46.0543 -86.6826 23.2544 7.51582 46.0538 7.51482 -132.625 GPRESSURE: 9927000 -68.7202 -83.3293 37.3461 -32.882 62.1689 -36.6034 27.8243 73.6939 -57.7091 PRESSAVG: 9927000 -17.029 -3.91724 32.5772 -3.91725 26.0774 -13.7365 32.5772 -13.7366 14.0929 GPRESSAVG: 9927000 -17.0711 -3.90783 32.3769 -3.9957 25.9157 -13.7273 32.3636 -13.711 14.3215 TIMING: 9927000 CPU: 26097.3, 0.0025907/step Wall: 26097.3, 0.0025907/step, 0.0525337 hours remaining, 213.351562 MB of memory in use. ENERGY: 9927000 656.3829 1890.2275 1842.7595 123.3837 -212634.7530 17953.2591 0.0000 0.0000 34674.5472 -155494.1931 300.1802 -190168.7403 -155396.9263 299.4501 -54.1006 -21.4201 561338.4632 7.7138 7.7220 PRESSURE: 9928000 74.6808 74.2051 34.9569 74.2056 -46.5781 205.995 34.9574 205.994 -95.0298 GPRESSURE: 9928000 91.4986 113.649 58.0664 -26.7774 -15.4287 184.55 -30.0386 306.664 -54.2423 PRESSAVG: 9928000 -20.5002 -10.8105 -3.30485 -10.8106 2.23035 9.77886 -3.30482 9.77886 18.2372 GPRESSAVG: 9928000 -20.7246 -11.2998 -3.45063 -10.8112 2.39581 9.55122 -3.22063 9.97744 18.1867 TIMING: 9928000 CPU: 26099.9, 0.00259314/step Wall: 26099.9, 0.00259314/step, 0.0518629 hours remaining, 213.351562 MB of memory in use. ENERGY: 9928000 608.0950 1844.2666 1822.7376 96.1272 -212425.2779 18073.8992 0.0000 0.0000 34509.8934 -155470.2589 298.7548 -189980.1523 -155367.4023 299.5740 -22.3090 7.2759 563524.7785 -0.0109 -0.0474 LDB: ============= START OF LOAD BALANCING ============== 26104.1 LDB: ============== END OF LOAD BALANCING =============== 26104.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26104.1 LDB: ============= START OF LOAD BALANCING ============== 26104.3 LDB: Largest compute 5797 load 0.023088 is 19.2% of average load 0.120377 LDB: Average compute 0.001350 is 1.1% of average load 0.120377 LDB: TIME 26104.3 LOAD: AVG 0.120377 MAX 0.168502 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 26104.3 LOAD: AVG 0.120377 MAX 0.168502 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 26104.3 LOAD: AVG 0.120377 MAX 0.168502 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: ============== END OF LOAD BALANCING =============== 26104.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26104.3 PRESSURE: 9929000 -141.621 9.88487 0.581237 9.88484 -55.0257 -21.1202 0.580742 -21.1208 -369.353 GPRESSURE: 9929000 -102.198 3.99722 23.4937 17.7379 -32.6251 0.143779 26.0612 -55.2574 -338.002 PRESSAVG: 9929000 -18.4789 -8.61359 -13.5535 -8.61361 9.73642 -3.74152 -13.5535 -3.74154 -1.77822 GPRESSAVG: 9929000 -18.3962 -8.12047 -13.7471 -8.77102 9.62567 -3.47914 -13.5734 -4.21655 -1.77531 TIMING: 9929000 CPU: 26102.5, 0.00260964/step Wall: 26102.5, 0.00260964/step, 0.0514679 hours remaining, 210.824219 MB of memory in use. ENERGY: 9929000 601.1862 1848.0444 1817.1210 112.9170 -212115.6415 17712.9264 0.0000 0.0000 34500.7132 -155522.7334 298.6753 -190023.4465 -155423.8669 300.1025 -188.6665 -157.6084 563340.3894 -3.5069 -3.5153 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9930000 WRITING COORDINATES TO RESTART FILE AT STEP 9930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9930000 -157.31 13.4651 -57.227 13.4648 -299.566 -64.2504 -57.2259 -64.2516 -128.565 GPRESSURE: 9930000 -101.943 45.4478 -53.1856 -20.1235 -316.049 25.555 -109.548 -85.9104 -81.3733 PRESSAVG: 9930000 -9.06269 15.0882 22.2525 15.0882 18.152 2.61527 22.2526 2.61529 -22.9 GPRESSAVG: 9930000 -9.1427 14.8053 22.48 15.3442 18.4518 3.11199 22.2258 2.93958 -23.0681 TIMING: 9930000 CPU: 26105.1, 0.00260275/step Wall: 26105.1, 0.00260275/step, 0.050609 hours remaining, 210.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9930000 642.7965 1845.3439 1840.5371 114.3992 -212263.1338 18027.8932 0.0000 0.0000 34604.7081 -155187.4558 299.5756 -189792.1639 -155093.7897 300.1621 -195.1468 -166.4551 564652.4514 -4.6035 -4.5863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9930000 WRITING VELOCITIES TO RESTART FILE AT STEP 9930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9931000 -32.5451 -19.8758 -24.7545 -19.8762 57.8308 194 -24.7543 193.999 72.7559 GPRESSURE: 9931000 26.2531 -42.6813 -73.742 10.3638 75.2897 124.528 -16.5483 200.972 93.5593 PRESSAVG: 9931000 -38.1876 17.722 -50.0001 17.722 36.0074 -3.23323 -50.0001 -3.23323 5.91539 GPRESSAVG: 9931000 -38.2561 17.9803 -49.6514 17.5587 35.9649 -3.48536 -50.091 -3.02885 5.88941 TIMING: 9931000 CPU: 26107.7, 0.0025981/step Wall: 26107.7, 0.0025981/step, 0.0497969 hours remaining, 211.023438 MB of memory in use. ENERGY: 9931000 626.0255 1910.8284 1830.0142 106.7161 -212292.1583 17940.7808 0.0000 0.0000 34473.7020 -155404.0913 298.4415 -189877.7933 -155317.9502 300.0473 32.6806 65.0340 562408.0945 1.2451 1.1994 PRESSURE: 9932000 -134.442 -36.025 125.034 -36.0252 -31.1528 33.2302 125.035 33.2292 -24.4922 GPRESSURE: 9932000 -125.699 -11.3814 39.7266 -79.6963 23.9093 60.6103 158.771 80.087 9.53735 PRESSAVG: 9932000 -4.08363 -28.4096 1.75536 -28.4095 23.2016 -20.2095 1.75536 -20.2096 -2.11411 GPRESSAVG: 9932000 -4.21834 -28.324 1.77726 -28.6012 23.0231 -20.1398 1.75301 -20.5046 -2.28639 TIMING: 9932000 CPU: 26110.3, 0.00259533/step Wall: 26110.3, 0.00259533/step, 0.049023 hours remaining, 211.023438 MB of memory in use. ENERGY: 9932000 621.7659 1889.0390 1800.0419 124.0541 -212955.3181 18135.8862 0.0000 0.0000 34670.9667 -155713.5643 300.1492 -190384.5310 -155614.8135 299.5739 -63.3623 -30.7509 562461.5392 5.6680 5.5061 LDB: ============= START OF LOAD BALANCING ============== 26114.5 LDB: ============== END OF LOAD BALANCING =============== 26114.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26114.5 LDB: ============= START OF LOAD BALANCING ============== 26114.7 LDB: Largest compute 5797 load 0.024027 is 20.0% of average load 0.120435 LDB: Average compute 0.001356 is 1.1% of average load 0.120435 LDB: TIME 26114.7 LOAD: AVG 0.120435 MAX 0.167481 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 26114.7 LOAD: AVG 0.120435 MAX 0.167481 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: TIME 26114.7 LOAD: AVG 0.120435 MAX 0.167481 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.047 MB LDB: ============== END OF LOAD BALANCING =============== 26114.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26114.7 PRESSURE: 9933000 -89.2386 41.694 34.0015 41.6944 -133.88 -49.3184 34.002 -49.3198 -76.9293 GPRESSURE: 9933000 -87.1268 32.4945 3.45137 7.5823 -130.631 -92.8669 -28.397 -33.4545 19.78 PRESSAVG: 9933000 29.1023 -30.1969 -21.5414 -30.1969 -34.891 -0.0424153 -21.5414 -0.0424227 16.4202 GPRESSAVG: 9933000 28.991 -30.7191 -21.6004 -30.1674 -34.9564 0.363283 -21.0782 -0.176601 16.399 TIMING: 9933000 CPU: 26112.9, 0.00261144/step Wall: 26112.9, 0.00261144/step, 0.0486018 hours remaining, 211.734375 MB of memory in use. ENERGY: 9933000 650.2614 1866.3701 1818.6659 96.2865 -212838.2354 17994.7214 0.0000 0.0000 34597.7386 -155814.1916 299.5153 -190411.9301 -155711.5114 299.2767 -100.0161 -65.9927 561564.1267 3.5439 3.4778 PRESSURE: 9934000 -86.1997 323.453 106.308 323.453 -33.1936 86.1159 106.309 86.1161 399.776 GPRESSURE: 9934000 -61.982 346.746 193.251 273.83 -5.57516 72.9792 1.19859 139.831 441.346 PRESSAVG: 9934000 -21.0019 2.66215 14.0967 2.66216 -10.8823 15.6892 14.0967 15.6892 42.3155 GPRESSAVG: 9934000 -21.1554 2.4695 14.3877 2.91361 -10.8313 15.4845 13.5441 15.7002 42.4098 TIMING: 9934000 CPU: 26115.5, 0.00259704/step Wall: 26115.5, 0.00259704/step, 0.0476123 hours remaining, 211.804688 MB of memory in use. ENERGY: 9934000 654.5038 1876.5673 1830.9424 112.4767 -213128.9456 18413.7269 0.0000 0.0000 34554.3128 -155686.4158 299.1393 -190240.7286 -155590.1464 299.3215 93.4608 124.5964 559091.2929 3.4771 3.4743 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9935000 WRITING COORDINATES TO RESTART FILE AT STEP 9935000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9935000 -89.0214 -38.0598 19.0026 -38.0593 273.144 93.2002 19.0023 93.2018 -115.126 GPRESSURE: 9935000 -9.09943 -94.3883 12.9873 -71.2176 285.503 16.5884 31.882 125.342 -109.154 PRESSAVG: 9935000 -24.201 9.69552 -3.17974 9.69549 -18.5628 33.9036 -3.17975 33.9036 33.5233 GPRESSAVG: 9935000 -24.2269 10.1512 -3.32711 9.70473 -18.6993 33.8207 -2.6529 33.7115 33.6647 TIMING: 9935000 CPU: 26118.1, 0.00261148/step Wall: 26118.1, 0.00261148/step, 0.0471517 hours remaining, 211.804688 MB of memory in use. ENERGY: 9935000 616.9927 1875.4560 1844.6783 119.0228 -212579.3940 18222.6995 0.0000 0.0000 34344.2695 -155556.2752 297.3210 -189900.5447 -155466.1181 299.2464 22.9987 55.7499 563536.7295 -3.0802 -3.0872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9935000 WRITING VELOCITIES TO RESTART FILE AT STEP 9935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9936000 -177.231 -71.7066 -64.4483 -71.7051 -356.914 -147.668 -64.4478 -147.667 -79.0863 GPRESSURE: 9936000 -144.148 -36.8528 -3.93608 -89.0548 -293.065 -116.205 -178.634 -163.28 -81.451 PRESSAVG: 9936000 22.0172 19.6348 12.0284 19.6347 1.76461 -10.1808 12.0284 -10.1808 -13.6861 GPRESSAVG: 9936000 21.924 19.4099 11.8603 19.4449 1.86437 -9.9509 11.626 -10.0848 -13.9323 TIMING: 9936000 CPU: 26120.7, 0.00260141/step Wall: 26120.7, 0.00260141/step, 0.0462473 hours remaining, 211.804688 MB of memory in use. ENERGY: 9936000 687.5574 1832.7125 1826.1910 106.0545 -212400.1420 17794.8820 0.0000 0.0000 34469.4543 -155683.2902 298.4047 -190152.7445 -155590.2642 299.0225 -204.4102 -172.8882 562180.5736 3.3652 3.2853 LDB: ============= START OF LOAD BALANCING ============== 26124.9 LDB: ============== END OF LOAD BALANCING =============== 26124.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26124.9 LDB: ============= START OF LOAD BALANCING ============== 26125.1 LDB: Largest compute 5797 load 0.022723 is 18.9% of average load 0.120350 LDB: Average compute 0.001354 is 1.1% of average load 0.120350 LDB: TIME 26125.1 LOAD: AVG 0.12035 MAX 0.167307 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 26125.1 LOAD: AVG 0.12035 MAX 0.167307 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 26125.1 LOAD: AVG 0.12035 MAX 0.167307 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26125.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26125.2 PRESSURE: 9937000 248.511 35.2781 -224.678 35.2771 123.871 -15.9063 -224.678 -15.905 147.941 GPRESSURE: 9937000 343.323 39.1843 -183.348 20.506 78.3777 -7.04213 -132.063 131.737 179.936 PRESSAVG: 9937000 41.1375 3.13522 -9.4703 3.13519 -9.30389 -29.2361 -9.47028 -29.236 -47.7369 GPRESSAVG: 9937000 41.0671 2.97997 -9.23607 3.36984 -9.55513 -29.2259 -9.46363 -29.0518 -47.4343 TIMING: 9937000 CPU: 26123.3, 0.00260599/step Wall: 26123.3, 0.00260599/step, 0.0456049 hours remaining, 211.667969 MB of memory in use. ENERGY: 9937000 641.5963 1905.4497 1854.9097 112.6264 -213102.1764 18495.2403 0.0000 0.0000 34738.1230 -155354.2311 300.7306 -190092.3541 -155268.7168 299.8860 173.4408 200.5454 562707.4853 -5.3011 -5.3075 PRESSURE: 9938000 -98.9702 -44.6726 116.129 -44.6742 234.751 0.232482 116.128 0.232062 23.8538 GPRESSURE: 9938000 -59.6416 -89.2341 84.4786 9.61614 337.394 10.3913 79.5707 -120.839 -22.569 PRESSAVG: 9938000 -3.46871 31.589 -21.341 31.5889 23.2904 -25.3354 -21.341 -25.3354 -1.52253 GPRESSAVG: 9938000 -3.46955 31.5734 -21.7069 31.6882 23.5158 -25.5109 -21.2203 -25.7588 -1.47598 TIMING: 9938000 CPU: 26125.9, 0.00259618/step Wall: 26125.9, 0.00259618/step, 0.044712 hours remaining, 211.667969 MB of memory in use. ENERGY: 9938000 630.5012 1884.5713 1829.5988 113.6173 -212590.7148 18050.8425 0.0000 0.0000 34796.2732 -155285.3104 301.2340 -190081.5836 -155189.7973 299.8562 53.2116 85.0611 562187.4464 6.0997 6.1901 PRESSURE: 9939000 -372.101 90.4434 0.107538 90.4423 14.9043 -28.5273 0.106578 -28.5262 -15.9255 GPRESSURE: 9939000 -313.701 -7.24691 -102.764 128.348 62.0214 22.314 73.4034 -50.3906 -25.0969 PRESSAVG: 9939000 21.6884 11.6684 -7.69254 11.6684 -16.8914 -13.5029 -7.69257 -13.5029 3.101 GPRESSAVG: 9939000 21.8787 11.7467 -7.49488 11.8713 -16.9131 -13.6224 -7.73147 -12.6888 3.01037 TIMING: 9939000 CPU: 26128.5, 0.00258711/step Wall: 26128.5, 0.00258711/step, 0.0438371 hours remaining, 211.667969 MB of memory in use. ENERGY: 9939000 659.0423 1860.3020 1873.5616 113.1264 -213062.1925 18199.3388 0.0000 0.0000 34570.4555 -155786.3659 299.2791 -190356.8215 -155694.0669 299.8226 -124.3739 -92.2588 562405.3793 2.6327 2.6586 PRESSURE: 9940000 -5.93088 49.1792 -83.6361 49.1792 -175.467 23.7639 -83.6358 23.7638 -43.2961 GPRESSURE: 9940000 58.6742 -19.0664 -90.7067 35.3288 -154.362 73.0644 7.50016 -41.6733 -26.1275 PRESSAVG: 9940000 -0.14586 -13.1076 -3.12785 -13.1076 -21.735 8.49615 -3.12781 8.49617 18.5789 GPRESSAVG: 9940000 -0.369063 -13.2219 -3.45462 -13.1839 -21.4095 8.65857 -3.14005 8.07365 18.5795 TIMING: 9940000 CPU: 26131.1, 0.00259032/step Wall: 26131.1, 0.00259032/step, 0.043172 hours remaining, 211.667969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9940000 648.1777 1969.3812 1840.1066 117.6649 -213327.5280 18337.0206 0.0000 0.0000 34598.3965 -155816.7804 299.5210 -190415.1770 -155724.8912 299.6728 -74.8979 -40.6053 561267.7866 -1.1007 -1.0663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9940000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9940000 WRITING COORDINATES TO RESTART FILE AT STEP 9940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26135.4 LDB: ============== END OF LOAD BALANCING =============== 26135.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26135.4 LDB: ============= START OF LOAD BALANCING ============== 26135.6 LDB: Largest compute 5797 load 0.023726 is 19.7% of average load 0.120367 LDB: Average compute 0.001357 is 1.1% of average load 0.120367 LDB: TIME 26135.6 LOAD: AVG 0.120367 MAX 0.166764 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.074 MB LDB: TIME 26135.6 LOAD: AVG 0.120367 MAX 0.166764 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: TIME 26135.6 LOAD: AVG 0.120367 MAX 0.166764 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26135.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26135.6 PRESSURE: 9941000 -65.3449 152.47 133.651 152.47 -214.759 -61.0773 133.651 -61.0773 -184.717 GPRESSURE: 9941000 -11.1977 174.224 125.962 165.413 -213.45 -138.782 181.049 23.3324 -147.389 PRESSAVG: 9941000 11.22 10.9024 6.08348 10.9024 -15.6066 14.1307 6.08347 14.1307 -7.07416 GPRESSAVG: 9941000 11.2641 11.0032 6.52655 10.5712 -15.6415 14.4555 5.78489 13.8628 -6.84805 TIMING: 9941000 CPU: 26133.8, 0.00271352/step Wall: 26133.8, 0.00271352/step, 0.0444717 hours remaining, 211.593750 MB of memory in use. ENERGY: 9941000 628.7014 1888.7469 1857.4419 114.1349 -212769.8605 17961.0787 0.0000 0.0000 34455.8050 -155863.9517 298.2866 -190319.7567 -155763.6658 299.1488 -154.9401 -124.0123 562728.0503 -3.8202 -3.7418 PRESSURE: 9942000 39.6786 174.853 -227.674 174.853 6.5723 -128.756 -227.673 -128.755 128.45 GPRESSURE: 9942000 51.6703 178.026 -193.235 134.227 49.0165 -27.5612 -187.52 -157.516 171.364 PRESSAVG: 9942000 -16.2551 3.42011 22.1893 3.42012 0.133543 2.38953 22.1893 2.3896 19.5327 GPRESSAVG: 9942000 -16.357 3.17687 22.0855 3.9653 0.287943 2.07945 22.3113 2.68516 19.5646 TIMING: 9942000 CPU: 26136.4, 0.00258957/step Wall: 26136.4, 0.00258957/step, 0.0417209 hours remaining, 211.664062 MB of memory in use. ENERGY: 9942000 606.1412 1904.6712 1820.1983 112.8790 -213178.7006 18219.4753 0.0000 0.0000 34425.5780 -156089.7576 298.0249 -190515.3356 -155995.4192 298.4917 58.2337 90.6837 560212.5436 1.1371 1.1652 PRESSURE: 9943000 49.809 -220.021 -32.1582 -220.021 -126.568 114.8 -32.1581 114.802 166.077 GPRESSURE: 9943000 112.687 -287.531 54.0096 -201.36 -112.412 233.161 -46.1919 79.9309 187.692 PRESSAVG: 9943000 -36.3109 46.8439 -22.6453 46.844 14.8734 -9.92119 -22.6452 -9.92116 20.079 GPRESSAVG: 9943000 -36.3976 46.9212 -22.6629 46.7254 15.1482 -10.0613 -22.5669 -10.3487 20.1421 TIMING: 9943000 CPU: 26139, 0.00259181/step Wall: 26139, 0.00259181/step, 0.041037 hours remaining, 211.664062 MB of memory in use. ENERGY: 9943000 631.7683 1910.1594 1813.8142 115.2812 -213279.1927 18300.8129 0.0000 0.0000 34361.5638 -156145.7928 297.4707 -190507.3566 -156050.5530 297.4406 29.7726 62.6556 560884.0460 -0.4528 -0.3691 PRESSURE: 9944000 -103.989 285.59 64.3471 285.59 91.7358 -67.1648 64.3468 -67.1618 145.517 GPRESSURE: 9944000 -53.2269 141.1 117.118 351.147 174.527 -69.7453 -47.0105 -65.8933 122.634 PRESSAVG: 9944000 -2.84241 -0.999927 -2.57003 -0.999897 -8.09928 -17.5618 -2.57006 -17.5618 7.40188 GPRESSAVG: 9944000 -2.90105 -1.02942 -2.52529 -1.28334 -8.18317 -17.5495 -2.77165 -17.2965 7.4064 TIMING: 9944000 CPU: 26141.6, 0.00259031/step Wall: 26141.6, 0.00259031/step, 0.0402937 hours remaining, 211.863281 MB of memory in use. ENERGY: 9944000 621.3926 1869.2409 1832.6037 102.8060 -212666.9320 18087.0307 0.0000 0.0000 34468.5993 -155685.2588 298.3973 -190153.8581 -155592.6655 298.4282 44.4212 81.3113 561391.5629 -1.1799 -1.2259 LDB: ============= START OF LOAD BALANCING ============== 26145.8 LDB: ============== END OF LOAD BALANCING =============== 26145.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26145.8 LDB: ============= START OF LOAD BALANCING ============== 26146 LDB: Largest compute 5797 load 0.022958 is 19.1% of average load 0.120354 LDB: Average compute 0.001354 is 1.1% of average load 0.120354 LDB: TIME 26146 LOAD: AVG 0.120354 MAX 0.168823 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.062 MB LDB: TIME 26146 LOAD: AVG 0.120354 MAX 0.168823 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: TIME 26146 LOAD: AVG 0.120354 MAX 0.168823 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26146 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26146 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9945000 WRITING COORDINATES TO RESTART FILE AT STEP 9945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9945000 26.5961 0.475732 -10.5725 0.476826 -15.4508 90.5444 -10.5719 90.5434 -234.936 GPRESSURE: 9945000 -36.1679 -10.192 22.8093 5.32552 105.421 77.2859 7.77842 113.035 -191.15 PRESSAVG: 9945000 -23.7279 12.3064 -7.03637 12.3064 35.7719 -0.890684 -7.03637 -0.890735 -29.8576 GPRESSAVG: 9945000 -23.4471 12.336 -6.82669 12.6098 35.6261 -1.39706 -6.88087 -0.696193 -29.8966 TIMING: 9945000 CPU: 26144.2, 0.0026239/step Wall: 26144.2, 0.0026239/step, 0.0400874 hours remaining, 209.742188 MB of memory in use. ENERGY: 9945000 644.2112 1829.3952 1836.8977 94.0459 -213085.4780 18167.3100 0.0000 0.0000 34813.6837 -155699.9343 301.3847 -190513.6180 -155600.0173 299.0629 -74.5968 -40.6323 562603.5880 -5.9379 -5.9059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9945000 PRESSURE: 9946000 -95.6252 78.4304 81.2383 78.4319 -29.6369 -30.0878 81.2387 -30.0873 -32.9654 GPRESSURE: 9946000 -44.714 74.5896 55.7395 77.5719 -13.7431 -57.7002 27.1488 16.9653 -2.0521 PRESSAVG: 9946000 23.652 -4.60672 20.0898 -4.60673 -27.5856 -26.3849 20.0898 -26.385 12.7226 GPRESSAVG: 9946000 23.5345 -4.30095 19.3399 -5.04537 -27.5343 -25.8744 19.8434 -26.9406 12.8334 TIMING: 9946000 CPU: 26146.8, 0.0025941/step Wall: 26146.8, 0.0025941/step, 0.0389115 hours remaining, 209.742188 MB of memory in use. ENERGY: 9946000 656.8232 1906.6905 1864.6389 106.7959 -212966.1191 18313.5352 0.0000 0.0000 34302.8322 -155814.8032 296.9623 -190117.6355 -155716.6184 299.0390 -52.7425 -20.1697 564127.1105 2.9296 2.9445 PRESSURE: 9947000 -124.482 36.1966 -4.56526 36.1965 63.4798 6.99575 -4.56727 6.99559 -206.112 GPRESSURE: 9947000 -94.4641 94.4939 -49.0263 89.4479 45.9647 -24.148 -29.716 53.3864 -115.024 PRESSAVG: 9947000 0.478228 19.393 7.15425 19.393 7.37421 3.23988 7.15425 3.23988 -16.9156 GPRESSAVG: 9947000 0.624162 19.4504 7.28019 19.9022 7.53768 2.87065 7.06837 3.52745 -17.0113 TIMING: 9947000 CPU: 26149.4, 0.0025894/step Wall: 26149.4, 0.0025894/step, 0.0381217 hours remaining, 209.742188 MB of memory in use. ENERGY: 9947000 649.6076 1865.0121 1835.9280 116.2797 -212942.2996 18135.2278 0.0000 0.0000 34641.0566 -155699.1877 299.8903 -190340.2444 -155606.8045 299.0943 -89.0378 -54.5077 563211.7156 -3.0211 -2.9498 PRESSURE: 9948000 122.639 -37.6708 -123.531 -37.6717 57.4058 -2.76165 -123.53 -2.75956 -56.399 GPRESSURE: 9948000 153.113 27.4246 -177.124 -57.9733 135.98 64.6048 -112.352 -61.8261 -73.5205 PRESSAVG: 9948000 -22.8229 -22.7167 -34.9642 -22.7167 7.50972 -0.121853 -34.9642 -0.121835 7.9065 GPRESSAVG: 9948000 -22.7276 -22.6761 -34.9308 -23.0578 7.51669 0.790674 -34.9631 -0.209285 8.01365 TIMING: 9948000 CPU: 26152, 0.00259063/step Wall: 26152, 0.00259063/step, 0.0374203 hours remaining, 209.742188 MB of memory in use. ENERGY: 9948000 654.4133 1852.9521 1861.4994 96.6285 -212820.2896 18081.8183 0.0000 0.0000 34552.6578 -155720.3202 299.1250 -190272.9780 -155630.5542 299.0657 41.2151 71.8574 561253.8476 -2.4689 -2.3991 LDB: ============= START OF LOAD BALANCING ============== 26156.1 LDB: ============== END OF LOAD BALANCING =============== 26156.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26156.1 LDB: ============= START OF LOAD BALANCING ============== 26156.4 LDB: Largest compute 5797 load 0.023456 is 19.5% of average load 0.120318 LDB: Average compute 0.001364 is 1.1% of average load 0.120318 LDB: TIME 26156.4 LOAD: AVG 0.120318 MAX 0.165207 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.047 MB LDB: TIME 26156.4 LOAD: AVG 0.120318 MAX 0.165207 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: TIME 26156.4 LOAD: AVG 0.120318 MAX 0.165207 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26156.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26156.4 PRESSURE: 9949000 -128.724 -2.49719 121.304 -2.49754 -229.006 -29.4612 121.303 -29.4613 14.8491 GPRESSURE: 9949000 -21.0506 -68.2703 183.823 8.65441 -280.33 -21.5871 113.363 -13.0647 57.1003 PRESSAVG: 9949000 28.7961 -6.09585 20.1281 -6.09589 -8.11883 -37.9929 20.1281 -37.9929 -26.5276 GPRESSAVG: 9949000 29.0872 -6.33579 20.3549 -5.97329 -7.95014 -38.5024 20.356 -37.7274 -26.6419 TIMING: 9949000 CPU: 26154.6, 0.00260194/step Wall: 26154.6, 0.00260194/step, 0.0368608 hours remaining, 210.253906 MB of memory in use. ENERGY: 9949000 646.4614 1905.7150 1810.4456 104.3943 -212993.4860 18098.4446 0.0000 0.0000 34416.6228 -156011.4022 297.9473 -190428.0251 -155911.5026 298.9987 -114.2936 -81.4267 562459.1597 -1.9501 -1.8349 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9950000 WRITING COORDINATES TO RESTART FILE AT STEP 9950000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9950000 -219.802 -5.02008 19.2459 -5.02088 -12.8159 -84.8082 19.2464 -84.8087 132.604 GPRESSURE: 9950000 -204.364 -56.2589 1.75635 -63.602 69.1857 -118.462 56.433 -28.891 140.463 PRESSAVG: 9950000 0.642769 8.4112 -39.1617 8.41119 -18.7831 -0.926751 -39.1618 -0.92676 23.333 GPRESSAVG: 9950000 0.336934 8.26379 -39.4622 8.34469 -18.5286 -0.954595 -39.1186 -1.14285 23.2566 TIMING: 9950000 CPU: 26157.2, 0.00259674/step Wall: 26157.2, 0.00259674/step, 0.0360659 hours remaining, 210.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9950000 617.0424 1879.5266 1805.2865 93.1783 -212893.1834 18104.3193 0.0000 0.0000 34543.7799 -155850.0504 299.0482 -190393.8303 -155750.7365 299.1363 -33.3382 1.7615 561621.1319 1.7309 1.6883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9950000 WRITING VELOCITIES TO RESTART FILE AT STEP 9950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9951000 230.937 61.1423 81.7797 61.1404 -51.3182 -42.653 81.7802 -42.654 51.527 GPRESSURE: 9951000 271.57 -14.4771 30.1997 144.331 -6.13708 -109.214 130.505 21.275 60.2967 PRESSAVG: 9951000 -41.0369 5.57836 -11.1408 5.57832 -14.2423 27.3923 -11.1408 27.3923 38.1314 GPRESSAVG: 9951000 -41.1788 5.95726 -10.8453 5.27424 -14.2272 27.8343 -11.0764 27.1207 38.1284 TIMING: 9951000 CPU: 26159.8, 0.00259799/step Wall: 26159.8, 0.00259799/step, 0.0353616 hours remaining, 210.253906 MB of memory in use. ENERGY: 9951000 608.8625 1895.9996 1849.2564 106.8526 -212509.0157 18044.9426 0.0000 0.0000 34585.5721 -155417.5299 299.4100 -190003.1020 -155319.6272 299.5336 77.0487 108.5765 560692.1317 -5.7160 -5.7592 PRESSURE: 9952000 -48.1725 80.5914 -197.405 80.5926 162.253 -90.7798 -197.405 -90.7817 75.0086 GPRESSURE: 9952000 21.1897 113.921 -218.525 41.722 207.66 -137.878 -74.3113 -23.9055 61.743 PRESSAVG: 9952000 -25.9838 -6.07012 -18.9177 -6.07011 1.93891 1.21317 -18.9177 1.21319 19.4214 GPRESSAVG: 9952000 -25.933 -6.14331 -19.2186 -6.27832 2.0037 0.928276 -18.6229 1.67907 19.2706 TIMING: 9952000 CPU: 26162.4, 0.00258698/step Wall: 26162.4, 0.00258698/step, 0.034493 hours remaining, 210.253906 MB of memory in use. ENERGY: 9952000 641.8122 1884.1840 1834.4072 100.8092 -212791.6241 18268.1124 0.0000 0.0000 34503.3108 -155558.9882 298.6978 -190062.2990 -155465.2475 300.1259 63.0298 96.8642 561833.5533 -1.5412 -1.5529 LDB: ============= START OF LOAD BALANCING ============== 26166.5 LDB: ============== END OF LOAD BALANCING =============== 26166.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26166.5 LDB: ============= START OF LOAD BALANCING ============== 26166.8 LDB: Largest compute 5797 load 0.023823 is 19.8% of average load 0.120390 LDB: Average compute 0.001358 is 1.1% of average load 0.120390 LDB: TIME 26166.8 LOAD: AVG 0.12039 MAX 0.168609 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 26166.8 LOAD: AVG 0.12039 MAX 0.168609 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 26166.8 LOAD: AVG 0.12039 MAX 0.168609 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26166.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26166.8 PRESSURE: 9953000 123.328 -145.151 -20.8701 -145.151 -185.942 -84.406 -20.8698 -84.4068 -18.0899 GPRESSURE: 9953000 126.449 -138.558 34.1526 -132.715 -80.6324 -93.7001 -0.628315 -62.0897 -29.5452 PRESSAVG: 9953000 26.9216 -20.6643 -7.24127 -20.6643 -37.5882 -0.149297 -7.24127 -0.149306 7.99632 GPRESSAVG: 9953000 26.9031 -20.7436 -6.91767 -20.8396 -37.5762 -0.0961003 -7.36413 -0.540661 8.14663 TIMING: 9953000 CPU: 26165, 0.00260894/step Wall: 26165, 0.00260894/step, 0.0340612 hours remaining, 212.488281 MB of memory in use. ENERGY: 9953000 663.0227 1845.0159 1830.9143 101.2769 -213183.9623 18421.3710 0.0000 0.0000 34610.6556 -155711.7059 299.6271 -190322.3615 -155610.3168 299.2103 -26.9014 5.4239 563029.7796 -0.8901 -0.8422 PRESSURE: 9954000 111.367 227.071 -68.1135 227.072 252.716 -19.4781 -68.1135 -19.4776 24.6376 GPRESSURE: 9954000 166.829 228.712 -88.7413 230.115 287.045 -30.168 -84.0508 -1.835 39.2649 PRESSAVG: 9954000 10.369 29.7392 -33.6408 29.7392 -8.61915 -18.2631 -33.6408 -18.2631 6.16922 GPRESSAVG: 9954000 10.3589 30.0414 -33.7468 29.521 -8.88963 -18.0785 -33.8056 -18.3391 6.4845 TIMING: 9954000 CPU: 26167.6, 0.00259807/step Wall: 26167.6, 0.00259807/step, 0.0331975 hours remaining, 212.949219 MB of memory in use. ENERGY: 9954000 625.7978 1835.3243 1844.3355 111.9166 -212581.6829 18236.6685 0.0000 0.0000 34326.8177 -155600.8225 297.1699 -189927.6402 -155504.7189 299.4039 129.5735 164.3797 562466.4875 2.6397 2.6513 PRESSURE: 9955000 -322.949 -28.855 -42.8493 -28.8547 -256.201 -73.0969 -42.8479 -73.0989 -201.867 GPRESSURE: 9955000 -283.259 51.999 -2.66946 -131.846 -185.945 -99.4976 -0.175401 -29.8607 -212.247 PRESSAVG: 9955000 4.44049 6.6962 10.761 6.69618 16.006 -8.58313 10.761 -8.58311 -26.8568 GPRESSAVG: 9955000 4.20511 6.37307 10.4337 6.59943 16.2069 -8.20922 10.8152 -8.54828 -26.9964 TIMING: 9955000 CPU: 26170.2, 0.00259372/step Wall: 26170.2, 0.00259372/step, 0.0324215 hours remaining, 213.062500 MB of memory in use. ENERGY: 9955000 623.4077 1852.0170 1824.2066 108.9927 -212307.0483 17767.3074 0.0000 0.0000 34495.9984 -155635.1185 298.6345 -190131.1170 -155540.4891 298.6753 -260.3390 -227.1504 564601.7062 -2.1368 -2.1948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9955000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9955000 WRITING COORDINATES TO RESTART FILE AT STEP 9955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9956000 120.282 -50.7246 -43.4782 -50.7244 138.65 20.3819 -43.478 20.3802 47.5543 GPRESSURE: 9956000 129.533 -9.76425 13.2621 4.10307 149.306 30.737 55.1756 -60.1058 134.791 PRESSAVG: 9956000 20.7079 11.0366 4.77849 11.0365 21.0699 -12.1221 4.77847 -12.1221 -45.9246 GPRESSAVG: 9956000 20.5784 11.3219 4.66973 11.2386 21.2189 -12.3503 5.08423 -12.2626 -45.8959 TIMING: 9956000 CPU: 26172.9, 0.00267065/step Wall: 26172.9, 0.00267065/step, 0.0326412 hours remaining, 213.187500 MB of memory in use. ENERGY: 9956000 629.4221 1943.5788 1836.4945 92.8736 -212683.4667 18340.1117 0.0000 0.0000 34404.5651 -155436.4210 297.8430 -189840.9861 -155346.3625 299.1612 102.1622 137.8768 563532.4919 -1.3823 -1.3662 LDB: ============= START OF LOAD BALANCING ============== 26177 LDB: ============== END OF LOAD BALANCING =============== 26177 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26177 LDB: ============= START OF LOAD BALANCING ============== 26177.3 LDB: Largest compute 5797 load 0.025359 is 21.1% of average load 0.120360 LDB: Average compute 0.001365 is 1.1% of average load 0.120360 LDB: TIME 26177.3 LOAD: AVG 0.12036 MAX 0.165896 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.25 MB LDB: TIME 26177.3 LOAD: AVG 0.12036 MAX 0.165896 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: TIME 26177.3 LOAD: AVG 0.12036 MAX 0.165896 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: ============== END OF LOAD BALANCING =============== 26177.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26177.3 PRESSURE: 9957000 -367.166 40.4545 -59.7209 40.454 -438.174 3.42391 -59.7202 3.42274 -68.8007 GPRESSURE: 9957000 -318.243 63.8479 -113.707 12.8486 -382.241 35.254 -46.1722 88.0808 -61.9947 PRESSAVG: 9957000 -49.562 -4.3087 -24.1117 -4.30868 33.4003 -4.82405 -24.1117 -4.82407 16.0212 GPRESSAVG: 9957000 -49.1522 -4.38695 -23.8987 -4.20238 32.8345 -4.81908 -23.9862 -4.98611 16.1576 TIMING: 9957000 CPU: 26175.5, 0.00259777/step Wall: 26175.5, 0.00259777/step, 0.0310289 hours remaining, 210.765625 MB of memory in use. ENERGY: 9957000 639.0282 1896.4483 1845.0541 106.3351 -212529.3464 17810.5155 0.0000 0.0000 34407.7493 -155824.2159 297.8705 -190231.9652 -155723.0326 299.9166 -291.3800 -254.1594 564075.1107 -0.0468 -0.0533 PRESSURE: 9958000 -53.9816 -10.6464 20.7899 -10.6462 -99.9209 112.332 20.7899 112.331 71.1217 GPRESSURE: 9958000 -81.5335 -31.0801 58.918 -79.3638 -10.6241 199.249 -51.4147 25.3393 113.042 PRESSAVG: 9958000 -15.3146 1.08801 24.6307 1.08805 8.0996 6.16295 24.6307 6.16295 18.3838 GPRESSAVG: 9958000 -15.7109 0.864058 25.0652 1.38886 8.29372 5.86686 24.2024 6.00024 18.4839 TIMING: 9958000 CPU: 26178, 0.00258622/step Wall: 26178, 0.00258622/step, 0.0301725 hours remaining, 211.093750 MB of memory in use. ENERGY: 9958000 670.5643 1922.9588 1827.7143 108.0710 -213012.6863 18208.4883 0.0000 0.0000 34474.9251 -155799.9645 298.4521 -190274.8896 -155710.7813 299.1407 -27.5936 6.9614 562125.0485 3.7229 3.6889 PRESSURE: 9959000 -171.101 23.0906 13.3923 23.0916 -93.0307 251.544 13.3915 251.544 -53.7398 GPRESSURE: 9959000 -170.915 110.523 -44.4433 -63.4911 -32.4458 164.393 66.669 301.47 -6.08672 PRESSAVG: 9959000 12.0119 -3.9863 -29.6396 -3.9863 -37.9786 2.72362 -29.6396 2.7236 22.6829 GPRESSAVG: 9959000 12.272 -3.65464 -30.1273 -3.90595 -37.9379 2.55545 -28.9292 3.40225 22.7922 TIMING: 9959000 CPU: 26180.6, 0.00258352/step Wall: 26180.6, 0.00258352/step, 0.0294234 hours remaining, 211.093750 MB of memory in use. ENERGY: 9959000 668.8057 1941.0674 1849.9148 113.9185 -212723.1067 18075.4998 0.0000 0.0000 34520.9525 -155552.9480 298.8505 -190073.9005 -155464.0175 299.7864 -105.9573 -69.8157 562726.9291 -1.0946 -0.9579 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9960000 WRITING COORDINATES TO RESTART FILE AT STEP 9960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9960000 107.288 12.604 -6.12687 12.6038 -270.508 112.185 -6.12743 112.185 425.404 GPRESSURE: 9960000 134.444 20.2482 -57.078 14.8635 -217.132 95.0428 -27.5782 77.5645 447.104 PRESSAVG: 9960000 4.26709 31.5787 3.112 31.5787 24.1126 37.2105 3.11201 37.2105 -14.779 GPRESSAVG: 9960000 4.25948 31.4701 2.80879 31.4091 24.1671 37.4109 3.0993 36.5754 -14.9504 TIMING: 9960000 CPU: 26183.3, 0.00262262/step Wall: 26183.3, 0.00262262/step, 0.0291402 hours remaining, 211.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9960000 650.9759 1884.3063 1836.1553 99.6607 -213546.7343 18425.2834 0.0000 0.0000 34591.4300 -156058.9226 299.4607 -190650.3526 -155965.9974 299.1805 87.3946 121.4722 561914.5311 4.5336 4.4921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9960000 LDB: ============= START OF LOAD BALANCING ============== 26187.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 26187.4 LDB: =============== DONE WITH MIGRATION ================ 26187.4 LDB: ============= START OF LOAD BALANCING ============== 26187.7 LDB: Largest compute 5797 load 0.026853 is 22.3% of average load 0.120355 LDB: Average compute 0.001369 is 1.1% of average load 0.120355 LDB: TIME 26187.7 LOAD: AVG 0.120355 MAX 0.165999 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 26187.7 LOAD: AVG 0.120355 MAX 0.165999 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.535 MB LDB: TIME 26187.7 LOAD: AVG 0.120355 MAX 0.165999 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.535 MB LDB: ============== END OF LOAD BALANCING =============== 26187.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26187.7 PRESSURE: 9961000 -238.356 -72.3013 15.9042 -72.3028 20.384 111.623 15.9036 111.624 -248.197 GPRESSURE: 9961000 -179.074 -58.8507 56.1918 -7.67546 102.269 138.693 -6.52656 151.337 -292.428 PRESSAVG: 9961000 16.4629 -1.025 -9.46845 -1.02501 -15.2316 -35.3357 -9.4684 -35.3357 -11.8953 GPRESSAVG: 9961000 16.6066 -0.773525 -8.67215 -1.21733 -15.1532 -35.494 -9.42857 -34.9785 -12.0891 TIMING: 9961000 CPU: 26185.9, 0.00260137/step Wall: 26185.9, 0.00260137/step, 0.0281815 hours remaining, 210.765625 MB of memory in use. ENERGY: 9961000 659.4921 1947.4708 1836.1632 88.4378 -213290.6530 18093.5952 0.0000 0.0000 34264.0967 -156401.3973 296.6269 -190665.4940 -156309.6539 297.8194 -155.3896 -123.0776 561425.2160 -3.5546 -3.5452 PRESSURE: 9962000 10.6153 6.72237 98.4843 6.72081 -61.8388 -41.5879 98.4845 -41.5888 -325.007 GPRESSURE: 9962000 5.13265 39.8066 151.374 66.8468 34.4499 36.6372 58.1162 -156.599 -312.49 PRESSAVG: 9962000 29.2824 25.0251 1.20771 25.0251 0.227996 -10.7256 1.2077 -10.7257 -6.04256 GPRESSAVG: 9962000 29.4477 24.9633 0.771265 25.3179 0.0196159 -11.0626 1.14847 -10.7924 -6.12455 TIMING: 9962000 CPU: 26188.4, 0.00259001/step Wall: 26188.4, 0.00259001/step, 0.027339 hours remaining, 210.890625 MB of memory in use. ENERGY: 9962000 646.8005 1874.5907 1836.6529 112.9557 -213266.3893 17929.8468 0.0000 0.0000 34489.9872 -156375.5554 298.5825 -190865.5427 -156282.7970 297.8455 -125.4101 -90.9692 560565.9744 7.8226 7.7809 PRESSURE: 9963000 -29.6634 72.3237 -87.0061 72.3235 -94.4284 -0.15008 -87.0073 -0.149803 -189.484 GPRESSURE: 9963000 7.64469 120.469 -112.203 89.903 -65.3648 -25.4884 -97.4291 50.9805 -154.903 PRESSAVG: 9963000 6.44991 0.430001 -7.0573 0.430021 14.8692 3.83902 -7.05728 3.83905 6.75751 GPRESSAVG: 9963000 6.394 0.738113 -6.97739 0.676398 14.6353 4.41265 -7.48258 3.63951 6.85333 TIMING: 9963000 CPU: 26191, 0.00259318/step Wall: 26191, 0.00259318/step, 0.0266521 hours remaining, 210.890625 MB of memory in use. ENERGY: 9963000 610.8780 1874.5325 1866.6241 110.4917 -213211.6634 18013.3823 0.0000 0.0000 34505.4536 -156230.3014 298.7164 -190735.7550 -156135.4334 297.6350 -104.5253 -70.8744 559928.0729 9.3589 9.2942 PRESSURE: 9964000 -12.1842 170.348 135.712 170.347 -134.912 -35.0373 135.712 -35.0366 14.5156 GPRESSURE: 9964000 35.4237 197.028 147.751 129.751 -76.9711 -72.1956 42.9488 30.0703 4.29742 PRESSAVG: 9964000 -10.4343 16.4701 0.555728 16.4702 35.7064 2.55485 0.555753 2.55489 -10.9536 GPRESSAVG: 9964000 -10.5107 16.4982 0.822402 16.1038 35.9378 2.49341 0.607406 2.59418 -10.9496 TIMING: 9964000 CPU: 26193.6, 0.00259566/step Wall: 26193.6, 0.00259566/step, 0.0259566 hours remaining, 210.890625 MB of memory in use. ENERGY: 9964000 661.0346 1929.1177 1817.3989 105.2534 -213452.3810 18208.1751 0.0000 0.0000 34473.2218 -156258.1795 298.4373 -190731.4012 -156167.1658 298.3683 -44.1935 -12.4166 561298.5017 4.7728 4.8258 LDB: ============= START OF LOAD BALANCING ============== 26197.8 LDB: ============== END OF LOAD BALANCING =============== 26197.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26197.8 LDB: ============= START OF LOAD BALANCING ============== 26198 LDB: Largest compute 5797 load 0.025534 is 21.2% of average load 0.120364 LDB: Average compute 0.001365 is 1.1% of average load 0.120364 LDB: TIME 26198 LOAD: AVG 0.120364 MAX 0.166649 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 26198 LOAD: AVG 0.120364 MAX 0.166649 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: TIME 26198 LOAD: AVG 0.120364 MAX 0.166649 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26198 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26198 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9965000 WRITING COORDINATES TO RESTART FILE AT STEP 9965000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9965000 -47.0838 8.16535 66.6332 8.16476 32.9582 -8.07879 66.6329 -8.0782 153.286 GPRESSURE: 9965000 -41.4975 34.6879 60.6234 -104.887 -0.576702 -8.41142 89.6609 -8.02046 272.587 PRESSAVG: 9965000 17.4117 0.0566928 -1.75767 0.0567476 -0.30538 -12.9262 -1.7577 -12.9262 -16.8875 GPRESSAVG: 9965000 17.658 0.290376 -2.23099 0.258746 -0.466519 -12.6336 -1.42416 -12.93 -17.098 TIMING: 9965000 CPU: 26196.3, 0.00261984/step Wall: 26196.3, 0.00261984/step, 0.0254707 hours remaining, 212.242188 MB of memory in use. ENERGY: 9965000 639.5284 1877.6061 1849.2623 110.6044 -213534.3713 18279.1925 0.0000 0.0000 34459.3162 -156318.8613 298.3169 -190778.1776 -156222.9949 298.0142 46.3869 76.8375 561631.9629 0.0730 0.0312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9965000 WRITING VELOCITIES TO RESTART FILE AT STEP 9965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9966000 318.672 13.1954 145.045 13.1954 243.023 -38.8992 145.044 -38.8998 -28.0865 GPRESSURE: 9966000 347.598 75.7208 128.033 -55.2373 268.608 -6.18668 94.3567 -54.4504 24.5123 PRESSAVG: 9966000 -17.5132 9.81794 0.00744895 9.8179 19.953 -13.7078 0.00742956 -13.7079 -7.92574 GPRESSAVG: 9966000 -17.537 9.71439 0.0194624 9.86699 19.9674 -13.7216 0.0947904 -14.0319 -7.73341 TIMING: 9966000 CPU: 26198.8, 0.00259657/step Wall: 26198.8, 0.00259657/step, 0.0245231 hours remaining, 212.242188 MB of memory in use. ENERGY: 9966000 607.9166 1881.6004 1836.4397 100.5452 -213559.3912 18546.3998 0.0000 0.0000 34204.3461 -156382.1432 296.1097 -190586.4894 -156289.0184 297.6071 177.8694 213.5730 561938.7889 -1.8287 -1.7677 PRESSURE: 9967000 202.899 -83.7407 -50.8533 -83.7419 -163.264 -48.1092 -50.8522 -48.1086 147.121 GPRESSURE: 9967000 215.884 -157.81 -27.1122 -58.3754 -133.011 -14.4021 -34.8865 -111.789 200.009 PRESSAVG: 9967000 -36.0168 -1.9505 10.0537 -1.95045 28.8225 6.84682 10.0538 6.84682 14.0905 GPRESSAVG: 9967000 -35.8511 -2.08987 10.3828 -2.02743 28.8897 6.87802 9.72938 6.7123 13.7406 TIMING: 9967000 CPU: 26201.4, 0.00259481/step Wall: 26201.4, 0.00259481/step, 0.0237858 hours remaining, 212.242188 MB of memory in use. ENERGY: 9967000 613.3942 1908.1569 1857.4012 112.1233 -212987.6064 18194.1153 0.0000 0.0000 34550.9726 -155751.4429 299.1104 -190302.4155 -155655.1292 298.0599 62.2517 94.2941 562338.2618 2.2987 2.2597 PRESSURE: 9968000 -20.3507 70.0826 60.1582 70.083 -196.402 53.9514 60.157 53.9524 -104.967 GPRESSURE: 9968000 33.3261 50.2806 6.26111 -7.47961 -143.42 28.435 64.6859 -52.475 -110.127 PRESSAVG: 9968000 3.78723 1.09554 1.71122 1.09561 -41.4024 -16.5416 1.71121 -16.5416 37.2957 GPRESSAVG: 9968000 3.82208 0.807153 1.34777 0.802637 -41.9454 -16.7112 2.16361 -16.1619 37.6606 TIMING: 9968000 CPU: 26204, 0.00259635/step Wall: 26204, 0.00259635/step, 0.0230787 hours remaining, 212.242188 MB of memory in use. ENERGY: 9968000 628.5300 1892.6070 1863.4721 95.3366 -212857.1810 17877.6420 0.0000 0.0000 34515.5234 -155984.0699 298.8035 -190499.5933 -155888.5242 299.0929 -107.2401 -73.4071 561560.3422 -0.1065 -0.1542 LDB: ============= START OF LOAD BALANCING ============== 26208.2 LDB: ============== END OF LOAD BALANCING =============== 26208.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26208.2 LDB: ============= START OF LOAD BALANCING ============== 26208.4 LDB: Largest compute 5797 load 0.025327 is 21.0% of average load 0.120340 LDB: Average compute 0.001362 is 1.1% of average load 0.120340 LDB: TIME 26208.4 LOAD: AVG 0.12034 MAX 0.167799 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 213.391 MB LDB: TIME 26208.4 LOAD: AVG 0.12034 MAX 0.167799 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.594 MB LDB: TIME 26208.4 LOAD: AVG 0.12034 MAX 0.167799 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 213.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26208.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26208.5 PRESSURE: 9969000 124.984 -189.75 66.8886 -189.75 -27.1873 -65.8548 66.8879 -65.852 -109.063 GPRESSURE: 9969000 195.818 -210.362 29.1987 -228.265 -25.3158 -125.524 40.9397 -25.3773 -83.9645 PRESSAVG: 9969000 -13.8509 29.8703 11.5497 29.8704 3.37606 -4.23731 11.5498 -4.23739 5.61899 GPRESSAVG: 9969000 -13.7864 29.8655 12.0165 30.1848 3.52128 -4.32833 11.1624 -4.54255 5.57368 TIMING: 9969000 CPU: 26206.6, 0.00260798/step Wall: 26206.6, 0.00260798/step, 0.0224576 hours remaining, 210.890625 MB of memory in use. ENERGY: 9969000 653.7302 1905.0511 1840.4039 112.4672 -213171.7864 18305.9156 0.0000 0.0000 34696.8303 -155657.3882 300.3731 -190354.2185 -155558.2826 298.9306 -3.7555 28.8460 561853.3381 -1.6186 -1.5638 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9970000 WRITING COORDINATES TO RESTART FILE AT STEP 9970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9970000 -227.604 -182.166 62.219 -182.166 -10.8448 -137.203 62.2186 -137.202 -432.738 GPRESSURE: 9970000 -212.143 -183.437 12.7903 -196.246 -7.04551 -256.143 -6.26535 -143.189 -348.422 PRESSAVG: 9970000 14.8685 -10.3248 0.0229076 -10.3248 3.30595 -9.56094 0.0229009 -9.56091 7.60699 GPRESSAVG: 9970000 14.7061 -10.2777 -0.0986103 -10.2712 3.44074 -9.5227 -0.395214 -9.16207 7.60056 TIMING: 9970000 CPU: 26209.3, 0.00268513/step Wall: 26209.3, 0.00268513/step, 0.0223761 hours remaining, 211.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9970000 649.5842 1888.1528 1877.5220 104.9238 -212528.5990 17878.9529 0.0000 0.0000 34577.0696 -155552.3936 299.3363 -190129.4632 -155450.2528 299.5385 -223.7287 -189.2035 564662.8996 8.5938 8.5825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9970000 PRESSURE: 9971000 -145.994 -14.3357 -129.95 -14.3357 -205.8 44.0594 -129.95 44.0601 214.974 GPRESSURE: 9971000 -95.4967 -51.3144 -86.9795 36.8784 -230.428 53.0953 -79.9173 8.77769 287.017 PRESSAVG: 9971000 -16.9866 -14.8122 0.84673 -14.8121 31.7232 -0.347621 0.846724 -0.347644 7.05778 GPRESSAVG: 9971000 -17.0279 -14.562 0.98901 -14.6371 31.7582 -0.0349554 1.32041 -0.751513 7.20046 TIMING: 9971000 CPU: 26211.9, 0.00258951/step Wall: 26211.9, 0.00258951/step, 0.0208599 hours remaining, 211.093750 MB of memory in use. ENERGY: 9971000 621.2441 1886.0851 1825.5215 109.0752 -212542.0258 18100.6105 0.0000 0.0000 34544.6091 -155454.8804 299.0553 -189999.4895 -155360.2164 299.7052 -45.6068 -12.9693 563681.0916 7.2648 7.3102 PRESSURE: 9972000 66.7009 103.58 -139.268 103.581 -170.516 48.2252 -139.268 48.2237 -70.145 GPRESSURE: 9972000 97.4479 53.8789 -133.678 143.412 -123.727 89.7829 -135.238 37.2622 -55.8506 PRESSAVG: 9972000 11.619 24.0911 11.5184 24.0911 -2.85641 44.7457 11.5183 44.7457 -3.33404 GPRESSAVG: 9972000 11.837 23.5725 11.3907 23.9016 -2.73549 44.7799 11.1356 45.0347 -3.7138 TIMING: 9972000 CPU: 26214.5, 0.00258746/step Wall: 26214.5, 0.00258746/step, 0.0201247 hours remaining, 211.093750 MB of memory in use. ENERGY: 9972000 645.6153 1862.9592 1842.1715 99.3024 -212242.5723 17942.1906 0.0000 0.0000 34703.0757 -155147.2576 300.4272 -189850.3334 -155056.2387 300.4416 -57.9866 -27.3767 561712.6194 1.8095 1.7959 LDB: ============= START OF LOAD BALANCING ============== 26218.6 LDB: ============== END OF LOAD BALANCING =============== 26218.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26218.6 LDB: ============= START OF LOAD BALANCING ============== 26218.9 LDB: Largest compute 5797 load 0.025179 is 20.9% of average load 0.120380 LDB: Average compute 0.001361 is 1.1% of average load 0.120380 LDB: TIME 26218.9 LOAD: AVG 0.12038 MAX 0.165397 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.535 MB LDB: TIME 26218.9 LOAD: AVG 0.12038 MAX 0.165397 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 26218.9 LOAD: AVG 0.12038 MAX 0.165397 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 26218.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26218.9 PRESSURE: 9973000 -120.159 68.8516 -6.28504 68.8514 -115.493 41.4647 -6.28524 41.4651 -205.261 GPRESSURE: 9973000 -89.5905 86.8302 -16.0392 45.0954 -124.795 37.1623 -66.9336 94.2493 -133.254 PRESSAVG: 9973000 -20.7693 8.16342 14.2131 8.16345 23.8352 39.0805 14.2131 39.0804 8.07816 GPRESSAVG: 9973000 -20.7348 8.03959 14.2413 8.47115 24.0159 39.19 14.0934 39.0159 7.9951 TIMING: 9973000 CPU: 26217.1, 0.00259813/step Wall: 26217.1, 0.00259813/step, 0.019486 hours remaining, 211.863281 MB of memory in use. ENERGY: 9973000 623.7556 1903.5214 1852.8746 116.5089 -212506.8014 17886.4289 0.0000 0.0000 34655.3311 -155468.3809 300.0139 -190123.7120 -155371.3467 300.3923 -146.9707 -115.8800 563416.7801 3.7147 3.7588 PRESSURE: 9974000 191.89 75.2381 -20.5891 75.2377 57.6716 -268.512 -20.5894 -268.511 51.2357 GPRESSURE: 9974000 198.086 139.042 -44.0903 88.0017 111.155 -211.195 -2.19898 -220.545 84.6421 PRESSAVG: 9974000 -4.35222 -9.81513 -4.76693 -9.81515 -15.4411 7.27977 -4.7669 7.27977 21.428 GPRESSAVG: 9974000 -4.68875 -9.68816 -4.71543 -9.67111 -15.6258 7.37367 -4.473 7.46 21.7322 TIMING: 9974000 CPU: 26219.7, 0.00259141/step Wall: 26219.7, 0.00259141/step, 0.0187157 hours remaining, 212.066406 MB of memory in use. ENERGY: 9974000 634.7117 1829.2918 1854.8324 107.8318 -213048.7704 18430.9192 0.0000 0.0000 34677.6389 -155513.5446 300.2070 -190191.1835 -155431.3584 300.0535 100.2658 131.2941 562876.1630 0.5449 0.4725 PRESSURE: 9975000 -51.5537 21.1856 -200.579 21.1853 264.009 -44.7856 -200.579 -44.7851 -84.1245 GPRESSURE: 9975000 -80.2968 -18.1707 -131.803 135.177 264.115 -78.1042 -136.111 127.321 35.4675 PRESSAVG: 9975000 -16.3516 8.11719 25.768 8.11715 18.6509 -2.93492 25.768 -2.93491 26.923 GPRESSAVG: 9975000 -16.1653 8.09882 25.837 8.17155 18.9271 -3.08521 25.6775 -2.49831 26.4245 TIMING: 9975000 CPU: 26222.3, 0.00258556/step Wall: 26222.3, 0.00258556/step, 0.0179553 hours remaining, 212.066406 MB of memory in use. ENERGY: 9975000 648.7493 1890.5217 1825.1759 126.2406 -212638.2741 18044.0638 0.0000 0.0000 34423.6750 -155679.8478 298.0084 -190103.5228 -155580.0583 299.8694 42.7771 73.0953 562776.4104 9.7408 9.7288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9975000 WRITING VELOCITIES TO RESTART FILE AT STEP 9975000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9975000 WRITING COORDINATES TO RESTART FILE AT STEP 9975000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9976000 -47.9481 -162.696 24.6636 -162.696 -359.166 11.8482 24.6644 11.8488 -153.531 GPRESSURE: 9976000 4.53705 -104.818 -15.199 -119.881 -283.2 -34.4146 17.1099 -104.588 -174.263 PRESSAVG: 9976000 -18.6045 -29.6532 26.1255 -29.6532 13.7918 -35.8209 26.1255 -35.8209 3.18579 GPRESSAVG: 9976000 -18.5869 -29.3091 26.2739 -29.7286 13.6177 -35.7796 26.4623 -36.0405 3.36526 TIMING: 9976000 CPU: 26224.9, 0.00262382/step Wall: 26224.9, 0.00262382/step, 0.0174921 hours remaining, 212.066406 MB of memory in use. ENERGY: 9976000 637.6104 1892.1736 1812.6481 113.5378 -212767.4701 17871.2892 0.0000 0.0000 34496.3280 -155943.8829 298.6374 -190440.2109 -155854.2668 299.2101 -186.8817 -150.9752 563335.2933 -0.5423 -0.5347 LDB: ============= START OF LOAD BALANCING ============== 26229 LDB: ============== END OF LOAD BALANCING =============== 26229 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26229.1 LDB: ============= START OF LOAD BALANCING ============== 26229.3 LDB: Largest compute 5797 load 0.024567 is 20.4% of average load 0.120411 LDB: Average compute 0.001366 is 1.1% of average load 0.120411 LDB: TIME 26229.3 LOAD: AVG 0.120411 MAX 0.166089 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 212.508 MB LDB: TIME 26229.3 LOAD: AVG 0.120411 MAX 0.166089 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: TIME 26229.3 LOAD: AVG 0.120411 MAX 0.166089 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26229.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26229.3 PRESSURE: 9977000 -43.2316 221.24 -26.6922 221.24 60.4357 -133.715 -26.6918 -133.714 -120.076 GPRESSURE: 9977000 -25.1387 166.789 -109.577 172.488 121.831 -65.4668 40.232 -117.703 -91.9336 PRESSAVG: 9977000 -1.69536 13.4439 -0.505996 13.4439 -1.74001 -10.5467 -0.505965 -10.5467 25.2229 GPRESSAVG: 9977000 -1.67659 13.3618 -0.579506 12.8624 -2.02771 -10.2023 -0.828362 -10.52 25.3281 TIMING: 9977000 CPU: 26227.5, 0.00260625/step Wall: 26227.5, 0.00260625/step, 0.016651 hours remaining, 212.437500 MB of memory in use. ENERGY: 9977000 628.2780 1802.0904 1851.5896 109.0731 -213164.0296 18153.8257 0.0000 0.0000 34788.9894 -155830.1833 301.1710 -190619.1727 -155730.6390 298.4467 -34.2906 1.5863 560915.3301 7.2625 7.2079 PRESSURE: 9978000 284.439 134.435 12.778 134.435 378.33 152.634 12.7783 152.634 66.8046 GPRESSURE: 9978000 322.358 104.443 -37.9342 150.652 441.767 109.701 62.5676 95.6042 74.2835 PRESSAVG: 9978000 16.6006 -2.10307 -15.0881 -2.10309 -0.502552 8.58456 -15.0882 8.5846 -9.01911 GPRESSAVG: 9978000 16.6282 -1.62082 -14.9431 -2.09633 -0.315802 8.0243 -14.8223 8.92094 -9.20664 TIMING: 9978000 CPU: 26230.1, 0.00258041/step Wall: 26230.1, 0.00258041/step, 0.0157692 hours remaining, 212.437500 MB of memory in use. ENERGY: 9978000 619.7492 1847.9241 1834.7730 97.4962 -213104.9913 18578.2700 0.0000 0.0000 34611.3687 -155515.4100 299.6333 -190126.7787 -155418.9541 299.3686 243.1915 279.4697 561107.9360 2.3596 2.3686 PRESSURE: 9979000 -144.701 -111.784 191.924 -111.784 -189.571 64.0583 191.924 64.0577 -101.911 GPRESSURE: 9979000 -139.04 -94.8789 148.378 -90.2999 -125.081 64.7958 190.203 -12.8084 -74.7721 PRESSAVG: 9979000 45.1476 4.47506 20.5786 4.47503 7.54536 3.05764 20.5786 3.05769 -50.893 GPRESSAVG: 9979000 45.2566 4.03967 20.3469 4.80245 7.50715 3.35098 20.4841 2.90647 -50.8745 TIMING: 9979000 CPU: 26232.7, 0.00258692/step Wall: 26232.7, 0.00258692/step, 0.0150904 hours remaining, 212.437500 MB of memory in use. ENERGY: 9979000 621.9752 1922.0336 1844.1987 96.7995 -212394.1032 17911.3123 0.0000 0.0000 34500.6565 -155497.1274 298.6748 -189997.7839 -155409.0323 299.8656 -145.3942 -112.9642 563275.9329 0.6000 0.6297 PRESSURE: 9980000 149.957 -151.764 82.0576 -151.763 -19.8147 -98.8645 82.0571 -98.864 40.9044 GPRESSURE: 9980000 196.509 -169.073 79.1762 -90.6594 16.2023 -81.4596 112.764 -95.8679 66.7702 PRESSAVG: 9980000 22.2366 -0.551087 -44.5223 -0.55108 13.1926 20.5485 -44.5223 20.5485 -19.6836 GPRESSAVG: 9980000 22.0648 -0.475948 -44.4077 -0.445194 13.1608 20.2419 -44.659 20.7203 -19.3993 TIMING: 9980000 CPU: 26235.3, 0.00258445/step Wall: 26235.3, 0.00258445/step, 0.0143581 hours remaining, 212.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9980000 631.9308 1853.1630 1827.6171 105.1135 -212905.6356 18340.3673 0.0000 0.0000 34608.7630 -155538.6809 299.6107 -190147.4439 -155448.3357 299.7407 57.0157 93.1604 563673.6807 5.2485 5.2755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9980000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9980000 WRITING COORDINATES TO RESTART FILE AT STEP 9980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26239.4 LDB: ============== END OF LOAD BALANCING =============== 26239.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26239.4 LDB: ============= START OF LOAD BALANCING ============== 26239.7 LDB: Largest compute 5797 load 0.025543 is 21.2% of average load 0.120438 LDB: Average compute 0.001362 is 1.1% of average load 0.120438 LDB: TIME 26239.7 LOAD: AVG 0.120438 MAX 0.165533 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.008 MB LDB: TIME 26239.7 LOAD: AVG 0.120438 MAX 0.165533 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.207 MB LDB: TIME 26239.7 LOAD: AVG 0.120438 MAX 0.165533 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26239.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26239.7 PRESSURE: 9981000 -345.144 -11.4662 38.5357 -11.4666 -223.691 -37.587 38.5352 -37.5879 53.554 GPRESSURE: 9981000 -276.482 -66.9583 14.3749 30.4718 -206.105 -60.433 -4.31752 0.893001 64.5272 PRESSAVG: 9981000 19.6716 -18.4547 3.01069 -18.4547 -26.5117 25.1691 3.01069 25.1691 8.57697 GPRESSAVG: 9981000 19.8102 -18.2588 3.06327 -18.5854 -26.0936 25.7385 3.2331 24.7134 8.15096 TIMING: 9981000 CPU: 26237.9, 0.00261919/step Wall: 26237.9, 0.00261919/step, 0.0138235 hours remaining, 212.296875 MB of memory in use. ENERGY: 9981000 668.8642 1915.4503 1842.6028 115.7120 -212793.5246 18032.4065 0.0000 0.0000 34475.6486 -155742.8403 298.4583 -190218.4889 -155647.8638 299.4431 -171.7604 -139.3532 562586.5552 0.5789 0.6225 PRESSURE: 9982000 191.778 -148.935 1.52514 -148.936 380.551 -138.032 1.52535 -138.032 70.7864 GPRESSURE: 9982000 195.948 -99.569 40.5312 -211.764 470.825 -164.381 -50 -120.785 79.4472 PRESSAVG: 9982000 -15.664 -7.68289 7.13226 -7.68291 26.8579 38.5852 7.13223 38.5852 -11.7263 GPRESSAVG: 9982000 -15.5104 -7.59379 7.39713 -7.74018 26.5947 38.0583 6.85433 39.328 -11.8912 TIMING: 9982000 CPU: 26240.5, 0.00259252/step Wall: 26240.5, 0.00259252/step, 0.0129626 hours remaining, 212.367188 MB of memory in use. ENERGY: 9982000 628.4954 1885.7678 1833.8290 113.5248 -213638.6631 18668.7034 0.0000 0.0000 34397.5827 -156110.7601 297.7825 -190508.3427 -156014.6443 299.4572 214.3716 248.7403 560488.1398 -0.1775 -0.2689 PRESSURE: 9983000 -265.503 -21.4012 45.1071 -21.4004 16.6985 72.0815 45.1064 72.0803 -148.912 GPRESSURE: 9983000 -252.885 -16.8663 82.2602 -18.8036 67.7048 124.248 151.726 -7.85134 -109.127 PRESSAVG: 9983000 -22.9253 27.0439 17.2565 27.044 9.48199 -12.2053 17.2565 -12.2053 7.35752 GPRESSAVG: 9983000 -22.6656 26.8045 17.2078 27.2823 9.29321 -11.7914 17.8441 -12.361 7.41484 TIMING: 9983000 CPU: 26243.1, 0.00259154/step Wall: 26243.1, 0.00259154/step, 0.0122378 hours remaining, 212.367188 MB of memory in use. ENERGY: 9983000 651.7032 1929.4717 1830.5935 116.9605 -212950.5310 17963.2807 0.0000 0.0000 34205.5149 -156253.0066 296.1198 -190458.5215 -156161.6847 297.8091 -132.5722 -98.1023 561728.8625 -2.0286 -1.9858 PRESSURE: 9984000 -7.07841 -53.7866 14.1346 -53.7867 96.1235 248.317 14.1342 248.319 159.59 GPRESSURE: 9984000 11.4362 -18.2173 41.798 -98.372 116.129 184.089 -3.21347 253.836 223.008 PRESSAVG: 9984000 -5.04305 -6.9819 15.0062 -6.98195 18.7053 -9.21919 15.0062 -9.21918 -9.71792 GPRESSAVG: 9984000 -5.19446 -6.52385 15.4774 -7.1039 18.7236 -8.93795 14.7524 -9.59423 -9.67274 TIMING: 9984000 CPU: 26245.7, 0.00258576/step Wall: 26245.7, 0.00258576/step, 0.0114923 hours remaining, 212.367188 MB of memory in use. ENERGY: 9984000 627.3421 1874.5405 1839.6986 113.2683 -213226.9946 18270.0100 0.0000 0.0000 34387.1259 -156115.0091 297.6920 -190502.1351 -156021.8882 297.7271 82.8785 116.8575 560564.0468 1.3148 1.2855 LDB: ============= START OF LOAD BALANCING ============== 26249.8 LDB: ============== END OF LOAD BALANCING =============== 26249.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26249.8 LDB: ============= START OF LOAD BALANCING ============== 26250.1 LDB: Largest compute 5797 load 0.025284 is 21.0% of average load 0.120358 LDB: Average compute 0.001366 is 1.1% of average load 0.120358 LDB: TIME 26250.1 LOAD: AVG 0.120358 MAX 0.166186 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.777 MB LDB: TIME 26250.1 LOAD: AVG 0.120358 MAX 0.166186 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: TIME 26250.1 LOAD: AVG 0.120358 MAX 0.166186 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26250.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26250.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9985000 WRITING COORDINATES TO RESTART FILE AT STEP 9985000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9985000 266.559 -29.1271 -76.6676 -29.1286 42.1254 165.795 -76.6664 165.794 26.8816 GPRESSURE: 9985000 254.075 -98.1152 23.5782 -74.0727 95.4743 173.059 -129.328 127.876 86.4819 PRESSAVG: 9985000 1.94722 1.61678 -25.0209 1.61675 -20.0371 15.3379 -25.0209 15.3378 26.7806 GPRESSAVG: 9985000 1.78842 1.50081 -24.8078 1.721 -20.1977 14.8228 -25.0526 15.4271 27.2401 TIMING: 9985000 CPU: 26248.3, 0.00266534/step Wall: 26248.3, 0.00266534/step, 0.0111056 hours remaining, 212.949219 MB of memory in use. ENERGY: 9985000 647.4771 1897.0377 1837.4011 107.8155 -213263.2523 18229.9190 0.0000 0.0000 34566.8344 -155976.7676 299.2477 -190543.6020 -155880.4529 298.3013 111.8553 145.3439 560416.7775 2.8969 2.9436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9985000 WRITING VELOCITIES TO RESTART FILE AT STEP 9985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9986000 -68.5533 90.1491 174.219 90.1486 -145.508 117.472 174.219 117.472 16.0083 GPRESSURE: 9986000 -62.8153 112.803 150.896 46.4411 -118.227 26.3961 241.54 88.6794 66.3838 PRESSAVG: 9986000 -0.537708 -5.08776 -33.4235 -5.08776 -3.98223 -3.5183 -33.4235 -3.51834 -1.54962 GPRESSAVG: 9986000 -0.48099 -5.07231 -33.7793 -4.59315 -3.92069 -3.30838 -33.5204 -3.43936 -1.7961 TIMING: 9986000 CPU: 26250.9, 0.00259098/step Wall: 26250.9, 0.00259098/step, 0.010076 hours remaining, 213.144531 MB of memory in use. ENERGY: 9986000 617.2415 1869.9547 1835.8229 101.9982 -212733.6410 18019.3834 0.0000 0.0000 34447.3968 -155841.8436 298.2138 -190289.2404 -155750.3069 298.4296 -66.0178 -38.2194 563307.8111 -2.0232 -2.0659 PRESSURE: 9987000 -265.396 62.6085 -90.2519 62.609 21.7948 119.437 -90.2511 119.437 -52.9065 GPRESSURE: 9987000 -247.88 47.8377 -4.48013 108.071 99.1378 18.9928 -75.7357 151.34 -46.6143 PRESSAVG: 9987000 -33.3534 37.2346 -11.1107 37.2346 -1.76217 0.931573 -11.1107 0.931579 25.1247 GPRESSAVG: 9987000 -33.4266 37.4543 -11.0418 37.0264 -1.78008 0.374868 -10.9761 1.01829 25.28 TIMING: 9987000 CPU: 26253.5, 0.00258931/step Wall: 26253.5, 0.00258931/step, 0.0093503 hours remaining, 213.144531 MB of memory in use. ENERGY: 9987000 647.5087 1855.5103 1837.3611 101.7977 -213223.1192 18306.5580 0.0000 0.0000 34459.7652 -156014.6181 298.3208 -190474.3833 -155924.2649 298.2912 -98.8359 -65.1190 562704.9864 -3.3303 -3.3089 PRESSURE: 9988000 -28.6467 33.6924 -68.1975 33.6929 -2.05874 -22.1353 -68.1971 -22.1351 53.5411 GPRESSURE: 9988000 -8.45154 38.3908 -110.323 -3.26483 23.7457 -91.4473 1.06502 43.0452 105.73 PRESSAVG: 9988000 23.7744 9.12266 -3.71693 9.12268 -41.3971 27.1606 -3.71693 27.1606 43.758 GPRESSAVG: 9988000 24.0381 9.18437 -3.61102 9.08212 -41.3439 27.4425 -3.87149 27.1181 43.1205 TIMING: 9988000 CPU: 26256.1, 0.00258912/step Wall: 26256.1, 0.00258912/step, 0.00863039 hours remaining, 213.144531 MB of memory in use. ENERGY: 9988000 657.2238 1885.8139 1801.3557 114.2298 -212506.5228 18212.6286 0.0000 0.0000 34458.7561 -155376.5149 298.3121 -189835.2710 -155277.7259 299.3968 7.6119 40.3413 562482.6462 8.7118 8.6049 LDB: ============= START OF LOAD BALANCING ============== 26260.2 LDB: ============== END OF LOAD BALANCING =============== 26260.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26260.2 LDB: ============= START OF LOAD BALANCING ============== 26260.5 LDB: Largest compute 5797 load 0.024383 is 20.2% of average load 0.120409 LDB: Average compute 0.001361 is 1.1% of average load 0.120409 LDB: TIME 26260.5 LOAD: AVG 0.120409 MAX 0.167729 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.691 MB LDB: TIME 26260.5 LOAD: AVG 0.120409 MAX 0.167729 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: TIME 26260.5 LOAD: AVG 0.120409 MAX 0.167729 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26260.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26260.5 PRESSURE: 9989000 81.9751 46.541 -168.26 46.5419 107.555 104.263 -168.259 104.264 -16.3323 GPRESSURE: 9989000 127.863 16.9229 -54.0282 62.7655 187.005 91.3447 -161.606 48.7456 -35.4904 PRESSAVG: 9989000 -11.9882 1.22525 7.78706 1.22527 -20.7232 -2.66545 7.78705 -2.66546 41.368 GPRESSAVG: 9989000 -11.9711 1.12031 7.66453 1.18119 -20.651 -2.89244 7.84573 -2.58893 41.4453 TIMING: 9989000 CPU: 26258.7, 0.00260597/step Wall: 26258.7, 0.00260597/step, 0.0079627 hours remaining, 211.085938 MB of memory in use. ENERGY: 9989000 671.3668 1869.8453 1851.5051 104.0892 -212624.4962 18181.2414 0.0000 0.0000 34669.4314 -155277.0170 300.1359 -189946.4484 -155176.5716 300.6244 57.7327 93.1256 561655.1259 2.8855 2.9411 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9990000 WRITING COORDINATES TO RESTART FILE AT STEP 9990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9990000 -123.867 -195.199 -80.3245 -195.2 -240.549 75.2956 -80.3228 75.2968 118.015 GPRESSURE: 9990000 -109.821 -176.651 -72.5278 -257.822 -164.039 0.486716 -49.4314 190.686 140.742 PRESSAVG: 9990000 -10.0406 -21.4614 17.2299 -21.4614 -13.0537 -25.001 17.2299 -25.001 51.5654 GPRESSAVG: 9990000 -10.138 -21.1344 16.8031 -21.3746 -12.939 -25.2187 17.6054 -25.0117 51.5368 TIMING: 9990000 CPU: 26261.3, 0.00262205/step Wall: 26261.3, 0.00262205/step, 0.00728347 hours remaining, 211.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9990000 612.9545 1863.2864 1845.9303 97.5430 -212724.1849 18132.2404 0.0000 0.0000 34583.2003 -155589.0300 299.3894 -190172.2304 -155496.7051 300.7575 -82.1338 -44.3726 562092.6265 9.4904 9.4866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9990000 WRITING VELOCITIES TO RESTART FILE AT STEP 9990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9991000 62.782 60.8278 -9.70088 60.8282 -214.379 12.0309 -9.70203 12.0312 -62.4723 GPRESSURE: 9991000 118.981 -7.26792 -22.8303 120.901 -185.788 23.6394 22.717 7.25969 -48.7039 PRESSAVG: 9991000 49.8867 21.0163 -14.8124 21.0163 -22.078 -3.06977 -14.8124 -3.06977 -42.2112 GPRESSAVG: 9991000 49.6753 20.4521 -14.5955 20.9521 -22.2279 -2.52279 -14.5048 -3.54897 -41.9853 TIMING: 9991000 CPU: 26263.9, 0.00260564/step Wall: 26263.9, 0.00260564/step, 0.00651411 hours remaining, 211.156250 MB of memory in use. ENERGY: 9991000 635.1514 1860.5590 1834.8450 114.5807 -212357.1496 17998.9217 0.0000 0.0000 34344.8713 -155568.2205 297.3262 -189913.0918 -155475.0172 299.6697 -71.3563 -38.5038 563225.5064 -4.8008 -4.8460 PRESSURE: 9992000 87.3437 -52.7624 -182.862 -52.7609 -33.0952 15.8687 -182.862 15.8686 139.72 GPRESSURE: 9992000 138.31 -158.687 -168.635 -30.886 -2.08739 40.2454 -178.456 3.3368 154.167 PRESSAVG: 9992000 17.5934 -6.76331 -14.6473 -6.76325 21.4005 14.8511 -14.6473 14.8511 -36.8878 GPRESSAVG: 9992000 17.758 -6.70748 -14.3038 -6.62927 21.4017 14.5458 -15.0476 14.7783 -36.9855 TIMING: 9992000 CPU: 26266.5, 0.00259207/step Wall: 26266.5, 0.00259207/step, 0.00576016 hours remaining, 211.156250 MB of memory in use. ENERGY: 9992000 658.6684 1854.0525 1836.3964 114.7197 -213023.2817 18400.6001 0.0000 0.0000 34637.8372 -155521.0075 299.8624 -190158.8446 -155427.8026 299.6285 64.6562 96.7964 562216.4939 0.7020 0.7247 LDB: ============= START OF LOAD BALANCING ============== 26270.7 LDB: ============== END OF LOAD BALANCING =============== 26270.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26270.7 LDB: ============= START OF LOAD BALANCING ============== 26270.9 LDB: Largest compute 5797 load 0.025649 is 21.3% of average load 0.120335 LDB: Average compute 0.001362 is 1.1% of average load 0.120335 LDB: TIME 26270.9 LOAD: AVG 0.120335 MAX 0.166382 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 26270.9 LOAD: AVG 0.120335 MAX 0.166382 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 26270.9 LOAD: AVG 0.120335 MAX 0.166382 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: ============== END OF LOAD BALANCING =============== 26270.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26270.9 PRESSURE: 9993000 213.495 -34.8781 41.1878 -34.877 110.246 98.5171 41.1891 98.5172 -73.7584 GPRESSURE: 9993000 299.921 -71.3687 -92.8998 -18.2897 70.154 94.7239 42.8788 21.4831 -26.7536 PRESSAVG: 9993000 6.16582 -9.25116 4.27154 -9.25117 -2.1521 15.9564 4.27157 15.9564 -2.81362 GPRESSAVG: 9993000 6.14051 -8.81607 3.87058 -9.65225 -2.35607 15.7124 4.15359 15.9789 -2.5355 TIMING: 9993000 CPU: 26269.1, 0.00261239/step Wall: 26269.1, 0.00261239/step, 0.00507965 hours remaining, 212.558594 MB of memory in use. ENERGY: 9993000 639.0977 1909.3064 1852.8769 103.1291 -213043.3445 18232.5190 0.0000 0.0000 34398.9678 -155907.4477 297.7945 -190306.4155 -155812.4828 298.7980 83.3275 114.4405 561323.7023 0.4000 0.4163 PRESSURE: 9994000 18.8615 105.411 -144.439 105.411 44.4619 54.7499 -144.439 54.7511 -125.157 GPRESSURE: 9994000 65.5805 102.526 -171.091 155.823 79.4174 68.1708 -172.621 35.1244 -107.456 PRESSAVG: 9994000 -1.85304 8.02536 -9.22032 8.02535 1.96483 -11.0889 -9.22031 -11.0889 -3.38438 GPRESSAVG: 9994000 -1.75065 8.09958 -8.8871 7.99107 2.0127 -11.3128 -9.05708 -10.7813 -3.81733 TIMING: 9994000 CPU: 26271.7, 0.00259697/step Wall: 26271.7, 0.00259697/step, 0.00432828 hours remaining, 212.949219 MB of memory in use. ENERGY: 9994000 630.1401 1859.2294 1867.6063 118.7030 -212752.2099 18021.2829 0.0000 0.0000 34672.9985 -155582.2496 300.1668 -190255.2481 -155488.0107 298.9320 -20.6112 12.5141 563381.7204 -1.0909 -1.1851 PRESSURE: 9995000 171.939 -129.177 60.1561 -129.178 33.5821 -28.7537 60.156 -28.7531 -57.3047 GPRESSURE: 9995000 202.993 -202.629 134.578 -68.0267 65.3112 -17.4268 66.3875 -25.4342 -21.1015 PRESSAVG: 9995000 -17.5604 27.899 4.96187 27.899 -8.53211 32.7005 4.96191 32.7005 24.9646 GPRESSAVG: 9995000 -17.5763 27.2668 4.54616 28.0138 -8.79828 32.877 4.89178 32.5097 25.1103 TIMING: 9995000 CPU: 26274.3, 0.00259998/step Wall: 26274.3, 0.00259998/step, 0.00361108 hours remaining, 212.949219 MB of memory in use. ENERGY: 9995000 662.1595 1904.5067 1847.2971 118.4519 -213310.4363 18348.5392 0.0000 0.0000 34321.9224 -156107.5597 297.1275 -190429.4821 -156013.8873 298.6873 49.4056 82.4011 561932.9245 -0.3760 -0.4214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9995000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9995000 WRITING COORDINATES TO RESTART FILE AT STEP 9995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9996000 -268.097 -94.5094 41.618 -94.5081 -142.748 -39.625 41.6171 -39.6264 -83.8221 GPRESSURE: 9996000 -289.171 -33.0006 48.8285 -82.9139 -111.136 -47.8731 12.3848 -102.259 0.745439 PRESSAVG: 9996000 6.65048 24.7274 -16.3978 24.7274 -8.95549 -3.8115 -16.3978 -3.81149 0.643911 GPRESSAVG: 9996000 6.6603 25.2698 -16.2293 24.4863 -8.96928 -3.83743 -15.7369 -3.89436 0.636817 TIMING: 9996000 CPU: 26276.9, 0.00260612/step Wall: 26276.9, 0.00260612/step, 0.00289569 hours remaining, 212.949219 MB of memory in use. ENERGY: 9996000 607.9329 1853.2800 1859.0211 116.4293 -212890.8820 18056.6731 0.0000 0.0000 34460.6860 -155936.8595 298.3288 -190397.5455 -155839.1383 297.9831 -164.8889 -133.1871 563902.3857 -0.5537 -0.5574 LDB: ============= START OF LOAD BALANCING ============== 26281.1 LDB: ============== END OF LOAD BALANCING =============== 26281.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26281.1 LDB: ============= START OF LOAD BALANCING ============== 26281.3 LDB: Largest compute 5797 load 0.025929 is 21.5% of average load 0.120375 LDB: Average compute 0.001365 is 1.1% of average load 0.120375 LDB: TIME 26281.3 LOAD: AVG 0.120375 MAX 0.166522 PROXIES: TOTAL 1103 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 26281.3 LOAD: AVG 0.120375 MAX 0.166522 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: TIME 26281.3 LOAD: AVG 0.120375 MAX 0.166522 PROXIES: TOTAL 1106 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: ============== END OF LOAD BALANCING =============== 26281.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26281.3 PRESSURE: 9997000 -40.1272 -72.7552 -189.09 -72.7541 66.9204 -2.13812 -189.09 -2.13742 -19.0314 GPRESSURE: 9997000 18.0038 -45.3362 -161.647 -65.3446 85.4009 21.5482 -206.781 -25.487 12.3815 PRESSAVG: 9997000 -17.3563 -18.3563 -10.4248 -18.3563 3.53839 -4.42598 -10.4248 -4.42599 13.7715 GPRESSAVG: 9997000 -16.9252 -19.0314 -10.8056 -17.6863 3.45401 -3.98171 -10.7113 -4.0404 13.4971 TIMING: 9997000 CPU: 26279.5, 0.00261802/step Wall: 26279.5, 0.00261802/step, 0.00218169 hours remaining, 211.601562 MB of memory in use. ENERGY: 9997000 638.9274 1881.4772 1825.9471 111.0996 -212808.1738 17973.0118 0.0000 0.0000 34740.8366 -155636.8739 300.7541 -190377.7105 -155543.8290 299.2253 2.5872 38.5954 561187.1627 -0.0155 0.0086 PRESSURE: 9998000 152.228 85.4606 -80.1243 85.4609 -124.355 26.2915 -80.1247 26.29 -25.6374 GPRESSURE: 9998000 178.058 40.7258 -117.021 147.658 -103.827 68.2895 -92.8359 12.1823 29.517 PRESSAVG: 9998000 -26.8311 0.516613 -19.8672 0.516608 2.91986 15.5984 -19.8672 15.5983 19.7339 GPRESSAVG: 9998000 -27.2104 0.893181 -19.5956 0.055719 2.97988 15.1622 -20.1886 15.4949 19.9658 TIMING: 9998000 CPU: 26282.1, 0.00258735/step Wall: 26282.1, 0.00258735/step, 0.00143742 hours remaining, 211.804688 MB of memory in use. ENERGY: 9998000 630.9251 1912.9876 1824.4823 113.4848 -212708.2835 18100.4800 0.0000 0.0000 34729.5034 -155396.4203 300.6560 -190125.9237 -155299.2263 299.6004 0.7451 34.5828 563898.0412 -1.3924 -1.4216 PRESSURE: 9999000 99.9615 -53.3198 -71.4003 -53.3203 117.89 57.8755 -71.4005 57.8758 20.3551 GPRESSURE: 9999000 113.63 4.13309 -5.96594 -15.5569 117.482 -14.2831 -82.3113 67.0605 115.105 PRESSAVG: 9999000 -3.49665 10.6549 -10.6649 10.6549 -1.56576 -15.0693 -10.665 -15.0693 10.9552 GPRESSAVG: 9999000 -3.63153 10.6335 -10.7359 10.808 -1.54645 -15.085 -10.3994 -15.3786 11.0966 TIMING: 9999000 CPU: 26284.7, 0.00258752/step Wall: 26284.7, 0.00258752/step, 0.000718757 hours remaining, 211.804688 MB of memory in use. ENERGY: 9999000 627.7395 1862.1518 1810.0030 108.9120 -213111.7374 18342.0530 0.0000 0.0000 34787.3533 -155573.5248 301.1568 -190360.8780 -155470.5293 300.4138 79.4022 115.4056 563055.5321 1.9643 1.9729 PRESSURE: 10000000 263.553 42.6519 -19.4394 42.6521 9.52648 -25.422 -19.4394 -25.4207 110.592 GPRESSURE: 10000000 302.732 18.3522 -6.155 -31.2307 33.6071 -30.7983 -45.439 -54.1415 142.812 PRESSAVG: 10000000 68.8889 20.3882 0.323517 20.3882 -64.2412 34.2176 0.323564 34.2175 -1.91406 GPRESSAVG: 10000000 69.0638 20.6345 -0.0736024 20.405 -64.3963 34.2123 0.55297 34.6106 -1.94009 TIMING: 10000000 CPU: 26287.3, 0.00259206/step Wall: 26287.3, 0.00259206/step, 0 hours remaining, 211.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000000 628.7802 1813.7383 1831.4288 103.7303 -213260.5729 18501.6346 0.0000 0.0000 34521.0117 -155860.2491 298.8511 -190381.2608 -155768.0696 299.4489 127.8905 159.7172 562209.9892 0.9112 0.9091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 10000000 WRITING COORDINATES TO RESTART FILE AT STEP 10000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 10000000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 10000000 CLOSING COORDINATE DCD FILE MD.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 10000000 ==================================================== WallClock: 26291.187500 CPUTime: 26291.187500 Memory: 211.902344 MB [Partition 0][Node 0] End of program Application 48717371 resources: utime ~4128597s, stime ~65609s, Rss ~221084, inblocks ~411126, outblocks ~14116977